# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BQDMDACH-HClO4
_database_code_depnum_ccdc_archive 'CCDC 2056934'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H33 Cl N4 O4'
_chemical_formula_moiety         'C28 H33 Cl N4 O4'
_chemical_formula_weight         525.05
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.2827(8)
_cell_length_b                   11.7724(15)
_cell_length_c                   12.7181(13)
_cell_angle_alpha                107.289(5)
_cell_angle_beta                 100.460(2)
_cell_angle_gamma                93.730(4)
_cell_volume                     1294.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3982
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             556.00
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  0.963

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            10067
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         3.073
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5627
_reflns_number_gt                4927
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1276
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         5627
_refine_ls_number_parameters     466
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0730P)²+0.4245P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cl1 Cl 0.80497(5) 0.31144(4) 1.03962(4) 0.04045(15) Uani 1 1 d . . . . .
O1 O 0.92007(18) 0.37173(15) 1.13261(14) 0.0664(5) Uani 1 1 d . . . . .
O2 O 0.6785(2) 0.37231(18) 1.04506(18) 0.0869(7) Uani 1 1 d . . . . .
O3 O 0.7760(3) 0.19083(18) 1.0332(2) 0.1037(8) Uani 1 1 d . . . . .
O4 O 0.8474(4) 0.3089(3) 0.93750(18) 0.1194(10) Uani 1 1 d . . . . .
N1 N 0.31042(15) 0.29698(12) 0.76357(11) 0.0260(3) Uani 1 1 d . . . . .
N2 N 0.38357(13) 0.07103(12) 0.72563(10) 0.0239(3) Uani 1 1 d . . . . .
N3 N 0.47102(14) 0.35131(12) 0.61817(11) 0.0273(3) Uani 1 1 d . . . . .
N4 N 0.18154(14) 0.08339(12) 0.52945(11) 0.0253(3) Uani 1 1 d . . . . .
C1 C 0.27222(17) 0.22923(14) 0.84168(12) 0.0259(3) Uani 1 1 d . . . . .
C2 C 0.37865(16) 0.13541(14) 0.84254(12) 0.0247(3) Uani 1 1 d . . . . .
C3 C 0.33925(19) 0.05933(16) 0.91474(13) 0.0298(3) Uani 1 1 d . . . . .
C4 C 0.3389(2) 0.13981(18) 1.03379(14) 0.0358(4) Uani 1 1 d . . . . .
C5 C 0.2323(2) 0.23231(18) 1.03103(15) 0.0364(4) Uani 1 1 d . . . . .
C6 C 0.2706(2) 0.31004(16) 0.96009(14) 0.0339(4) Uani 1 1 d . . . . .
C7 C 0.45126(19) 0.38141(16) 0.81268(14) 0.0311(4) Uani 1 1 d . . . . .
C8 C 0.53575(17) 0.39397(14) 0.72516(13) 0.0267(3) Uani 1 1 d . . . . .
C9 C 0.68271(19) 0.45203(16) 0.76504(15) 0.0332(4) Uani 1 1 d . . . . .
C10 C 0.76215(19) 0.46658(16) 0.68934(16) 0.0357(4) Uani 1 1 d . . . . .
C11 C 0.7739(2) 0.43117(17) 0.48760(18) 0.0405(4) Uani 1 1 d . . . . .
C12 C 0.7072(2) 0.38313(18) 0.37639(18) 0.0440(5) Uani 1 1 d . . . . .
C13 C 0.5616(2) 0.32729(18) 0.34477(16) 0.0424(4) Uani 1 1 d . . . . .
C14 C 0.4842(2) 0.31827(17) 0.42509(15) 0.0364(4) Uani 1 1 d . . . . .
C15 C 0.55115(18) 0.36514(14) 0.54065(13) 0.0274(3) Uani 1 1 d . . . . .
C16 C 0.69730(18) 0.42352(15) 0.57298(15) 0.0311(4) Uani 1 1 d . . . . .
C17 C 0.1856(2) 0.35789(17) 0.72417(15) 0.0334(4) Uani 1 1 d . . . . .
C18 C 0.25677(17) -0.01923(14) 0.66399(13) 0.0249(3) Uani 1 1 d . . . . .
C19 C 0.21252(15) -0.01966(13) 0.54320(12) 0.0237(3) Uani 1 1 d . . . . .
C20 C 0.20381(17) -0.12616(15) 0.45277(14) 0.0286(3) Uani 1 1 d . . . . .
C21 C 0.16416(17) -0.12402(16) 0.34461(14) 0.0313(4) Uani 1 1 d . . . . .
C22 C 0.09035(18) -0.0046(2) 0.21622(14) 0.0380(4) Uani 1 1 d . . . . .
C23 C 0.05332(19) 0.1011(2) 0.20326(16) 0.0421(5) Uani 1 1 d . . . . .
C24 C 0.0561(2) 0.2010(2) 0.29776(17) 0.0412(4) Uani 1 1 d . . . . .
C25 C 0.09899(19) 0.19453(17) 0.40474(16) 0.0356(4) Uani 1 1 d . . . . .
C26 C 0.13856(16) 0.08647(15) 0.42127(13) 0.0265(3) Uani 1 1 d . . . . .
C27 C 0.13096(16) -0.01585(15) 0.32552(13) 0.0282(3) Uani 1 1 d . . . . .
C28 C 0.52275(19) 0.0234(2) 0.71374(16) 0.0382(4) Uani 1 1 d . . . . .
H1 H 0.169(2) 0.1838(17) 0.8018(16) 0.034(5) Uiso 1 1 d . . . . .
H2 H 0.4817(19) 0.1780(16) 0.8786(15) 0.024(4) Uiso 1 1 d . . . . .
H3 H 0.410(2) -0.0006(17) 0.9174(15) 0.030(5) Uiso 1 1 d . . . . .
H4 H 0.243(2) 0.0107(17) 0.8805(16) 0.029(5) Uiso 1 1 d . . . . .
H5 H 0.312(2) 0.0870(19) 1.0776(19) 0.046(6) Uiso 1 1 d . . . . .
H6 H 0.442(2) 0.1824(19) 1.0712(18) 0.043(5) Uiso 1 1 d . . . . .
H7 H 0.129(2) 0.1905(17) 0.9977(16) 0.034(5) Uiso 1 1 d . . . . .
H8 H 0.234(2) 0.283(2) 1.1080(19) 0.047(6) Uiso 1 1 d . . . . .
H9 H 0.368(2) 0.3584(18) 0.9944(16) 0.035(5) Uiso 1 1 d . . . . .
H10 H 0.202(2) 0.366(2) 0.9607(18) 0.046(6) Uiso 1 1 d . . . . .
H11 H 0.514(2) 0.3469(18) 0.8685(17) 0.040(5) Uiso 1 1 d . . . . .
H12 H 0.425(2) 0.4604(18) 0.8511(16) 0.033(5) Uiso 1 1 d . . . . .
H13 H 0.723(2) 0.4789(19) 0.8433(19) 0.043(6) Uiso 1 1 d . . . . .
H14 H 0.858(3) 0.504(2) 0.718(2) 0.052(6) Uiso 1 1 d . . . . .
H15 H 0.876(2) 0.4713(19) 0.5130(18) 0.044(6) Uiso 1 1 d . . . . .
H16 H 0.764(2) 0.386(2) 0.3203(19) 0.051(6) Uiso 1 1 d . . . . .
H17 H 0.517(3) 0.295(2) 0.267(2) 0.055(7) Uiso 1 1 d . . . . .
H18 H 0.384(3) 0.280(2) 0.4029(18) 0.046(6) Uiso 1 1 d . . . . .
H19 H 0.097(2) 0.2950(17) 0.6826(16) 0.030(5) Uiso 1 1 d . . . . .
H20 H 0.214(2) 0.3944(18) 0.6746(17) 0.037(5) Uiso 1 1 d . . . . .
H21 H 0.162(2) 0.414(2) 0.7866(19) 0.046(6) Uiso 1 1 d . . . . .
H22 H 0.2763(19) -0.0997(17) 0.6665(15) 0.026(4) Uiso 1 1 d . . . . .
H23 H 0.170(2) -0.0032(16) 0.6933(15) 0.026(4) Uiso 1 1 d . . . . .
H24 H 0.2274(19) -0.1942(17) 0.4680(15) 0.025(4) Uiso 1 1 d . . . . .
H25 H 0.159(2) -0.1960(19) 0.2831(17) 0.038(5) Uiso 1 1 d . . . . .
H26 H 0.088(3) -0.075(2) 0.152(2) 0.059(7) Uiso 1 1 d . . . . .
H27 H 0.023(2) 0.106(2) 0.129(2) 0.052(6) Uiso 1 1 d . . . . .
H28 H 0.033(3) 0.272(2) 0.289(2) 0.052(6) Uiso 1 1 d . . . . .
H29 H 0.100(2) 0.2632(19) 0.4714(19) 0.043(6) Uiso 1 1 d . . . . .
H30 H 0.602(3) 0.084(2) 0.7504(19) 0.049(6) Uiso 1 1 d . . . . .
H31 H 0.537(2) -0.044(2) 0.7478(19) 0.048(6) Uiso 1 1 d . . . . .
H32 H 0.527(2) -0.0038(18) 0.6330(18) 0.039(5) Uiso 1 1 d . . . . .
H33 H 0.325(2) 0.2362(18) 0.7031(17) 0.033(5) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cl1 O3 1.403(2) . ?
Cl1 O1 1.4098(15) . ?
Cl1 O2 1.4165(16) . ?
Cl1 O4 1.417(2) . ?
N1 C17 1.489(2) . ?
N1 C7 1.501(2) . ?
N1 C1 1.5201(19) . ?
N1 H33 0.92(2) . ?
N2 C28 1.457(2) . ?
N2 C18 1.4616(19) . ?
N2 C2 1.4651(18) . ?
N3 C8 1.312(2) . ?
N3 C15 1.378(2) . ?
N4 C19 1.318(2) . ?
N4 C26 1.3731(19) . ?
C1 C6 1.527(2) . ?
C1 C2 1.530(2) . ?
C1 H1 1.03(2) . ?
C2 C3 1.532(2) . ?
C2 H2 1.009(18) . ?
C3 C4 1.529(2) . ?
C3 H3 1.00(2) . ?
C3 H4 0.976(19) . ?
C4 C5 1.522(3) . ?
C4 H5 1.00(2) . ?
C4 H6 1.01(2) . ?
C5 C6 1.531(2) . ?
C5 H7 1.01(2) . ?
C5 H8 0.98(2) . ?
C6 H9 0.99(2) . ?
C6 H10 0.95(2) . ?
C7 C8 1.508(2) . ?
C7 H11 1.03(2) . ?
C7 H12 0.98(2) . ?
C8 C9 1.417(2) . ?
C9 C10 1.356(3) . ?
C9 H13 0.95(2) . ?
C10 C16 1.414(3) . ?
C10 H14 0.93(2) . ?
C11 C12 1.365(3) . ?
C11 C16 1.422(2) . ?
C11 H15 0.98(2) . ?
C12 C13 1.396(3) . ?
C12 H16 0.97(2) . ?
C13 C14 1.375(3) . ?
C13 H17 0.95(2) . ?
C14 C15 1.411(2) . ?
C14 H18 0.96(2) . ?
C15 C16 1.411(2) . ?
C17 H19 1.02(2) . ?
C17 H20 0.93(2) . ?
C17 H21 0.94(2) . ?
C18 C19 1.515(2) . ?
C18 H22 0.984(19) . ?
C18 H23 0.951(18) . ?
C19 C20 1.413(2) . ?
C20 C21 1.366(2) . ?
C20 H24 0.909(19) . ?
C21 C27 1.408(3) . ?
C21 H25 0.96(2) . ?
C22 C23 1.361(3) . ?
C22 C27 1.420(2) . ?
C22 H26 0.97(3) . ?
C23 C24 1.404(3) . ?
C23 H27 0.96(2) . ?
C24 C25 1.373(2) . ?
C24 H28 0.91(2) . ?
C25 C26 1.410(2) . ?
C25 H29 0.98(2) . ?
C26 C27 1.423(2) . ?
C28 H30 0.94(2) . ?
C28 H31 1.01(2) . ?
C28 H32 0.99(2) . ?

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
O3 Cl1 O1 110.42(13) . . ?
O3 Cl1 O2 112.81(15) . . ?
O1 Cl1 O2 110.14(10) . . ?
O3 Cl1 O4 105.43(18) . . ?
O1 Cl1 O4 110.54(17) . . ?
O2 Cl1 O4 107.37(15) . . ?
C17 N1 C7 111.96(13) . . ?
C17 N1 C1 112.22(13) . . ?
C7 N1 C1 112.85(12) . . ?
C17 N1 H33 108.5(12) . . ?
C7 N1 H33 108.6(12) . . ?
C1 N1 H33 102.1(12) . . ?
C28 N2 C18 111.69(13) . . ?
C28 N2 C2 113.25(12) . . ?
C18 N2 C2 115.00(11) . . ?
C8 N3 C15 117.63(14) . . ?
C19 N4 C26 117.82(13) . . ?
N1 C1 C6 113.87(13) . . ?
N1 C1 C2 107.99(12) . . ?
C6 C1 C2 112.39(13) . . ?
N1 C1 H1 104.0(11) . . ?
C6 C1 H1 110.6(11) . . ?
C2 C1 H1 107.4(11) . . ?
N2 C2 C1 108.17(12) . . ?
N2 C2 C3 116.85(13) . . ?
C1 C2 C3 110.20(12) . . ?
N2 C2 H2 105.4(10) . . ?
C1 C2 H2 108.8(10) . . ?
C3 C2 H2 107.1(10) . . ?
C4 C3 C2 110.24(14) . . ?
C4 C3 H3 110.4(11) . . ?
C2 C3 H3 110.6(11) . . ?
C4 C3 H4 110.3(11) . . ?
C2 C3 H4 110.9(11) . . ?
H3 C3 H4 104.3(15) . . ?
C5 C4 C3 111.01(14) . . ?
C5 C4 H5 111.5(13) . . ?
C3 C4 H5 107.7(13) . . ?
C5 C4 H6 109.4(12) . . ?
C3 C4 H6 109.3(12) . . ?
H5 C4 H6 107.9(17) . . ?
C4 C5 C6 111.42(14) . . ?
C4 C5 H7 109.7(11) . . ?
C6 C5 H7 108.5(11) . . ?
C4 C5 H8 109.7(13) . . ?
C6 C5 H8 110.3(13) . . ?
H7 C5 H8 107.2(17) . . ?
C1 C6 C5 109.20(14) . . ?
C1 C6 H9 109.6(11) . . ?
C5 C6 H9 110.8(11) . . ?
C1 C6 H10 113.1(13) . . ?
C5 C6 H10 108.7(13) . . ?
H9 C6 H10 105.5(17) . . ?
N1 C7 C8 113.16(13) . . ?
N1 C7 H11 106.2(11) . . ?
C8 C7 H11 109.7(11) . . ?
N1 C7 H12 107.4(11) . . ?
C8 C7 H12 108.7(11) . . ?
H11 C7 H12 111.6(16) . . ?
N3 C8 C9 123.91(15) . . ?
N3 C8 C7 119.22(14) . . ?
C9 C8 C7 116.87(14) . . ?
C10 C9 C8 118.85(16) . . ?
C10 C9 H13 121.7(13) . . ?
C8 C9 H13 119.4(13) . . ?
C9 C10 C16 119.63(16) . . ?
C9 C10 H14 117.1(14) . . ?
C16 C10 H14 123.3(14) . . ?
C12 C11 C16 120.68(18) . . ?
C12 C11 H15 122.7(13) . . ?
C16 C11 H15 116.7(13) . . ?
C11 C12 C13 120.38(17) . . ?
C11 C12 H16 118.5(14) . . ?
C13 C12 H16 121.1(14) . . ?
C14 C13 C12 120.51(18) . . ?
C14 C13 H17 120.8(14) . . ?
C12 C13 H17 118.7(14) . . ?
C13 C14 C15 120.38(18) . . ?
C13 C14 H18 120.2(13) . . ?
C15 C14 H18 119.5(13) . . ?
N3 C15 C16 122.24(14) . . ?
N3 C15 C14 118.47(15) . . ?
C16 C15 C14 119.29(15) . . ?
C15 C16 C10 117.73(15) . . ?
C15 C16 C11 118.75(16) . . ?
C10 C16 C11 123.45(16) . . ?
N1 C17 H19 108.7(11) . . ?
N1 C17 H20 108.3(12) . . ?
H19 C17 H20 108.8(16) . . ?
N1 C17 H21 109.6(13) . . ?
H19 C17 H21 110.2(17) . . ?
H20 C17 H21 111.2(18) . . ?
N2 C18 C19 110.94(12) . . ?
N2 C18 H22 111.6(10) . . ?
C19 C18 H22 110.5(10) . . ?
N2 C18 H23 112.7(11) . . ?
C19 C18 H23 104.0(11) . . ?
H22 C18 H23 106.7(15) . . ?
N4 C19 C20 123.44(14) . . ?
N4 C19 C18 115.93(13) . . ?
C20 C19 C18 120.62(14) . . ?
C21 C20 C19 119.45(16) . . ?
C21 C20 H24 121.4(11) . . ?
C19 C20 H24 119.1(11) . . ?
C20 C21 C27 119.24(15) . . ?
C20 C21 H25 119.6(12) . . ?
C27 C21 H25 121.1(12) . . ?
C23 C22 C27 120.45(18) . . ?
C23 C22 H26 122.0(14) . . ?
C27 C22 H26 117.6(14) . . ?
C22 C23 C24 120.47(16) . . ?
C22 C23 H27 118.8(14) . . ?
C24 C23 H27 120.7(14) . . ?
C25 C24 C23 120.71(19) . . ?
C25 C24 H28 118.9(15) . . ?
C23 C24 H28 120.3(15) . . ?
C24 C25 C26 120.31(18) . . ?
C24 C25 H29 121.5(13) . . ?
C26 C25 H29 118.1(12) . . ?
N4 C26 C25 118.74(15) . . ?
N4 C26 C27 122.28(15) . . ?
C25 C26 C27 118.97(15) . . ?
C21 C27 C22 123.27(16) . . ?
C21 C27 C26 117.72(14) . . ?
C22 C27 C26 119.01(16) . . ?
N2 C28 H30 110.1(14) . . ?
N2 C28 H31 112.1(13) . . ?
H30 C28 H31 107.4(19) . . ?
N2 C28 H32 109.2(12) . . ?
H30 C28 H32 106.8(18) . . ?
H31 C28 H32 111.1(17) . . ?

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
C17 N1 C1 C6 -74.91(17) . . . . ?
C7 N1 C1 C6 52.71(18) . . . . ?
C17 N1 C1 C2 159.52(13) . . . . ?
C7 N1 C1 C2 -72.85(16) . . . . ?
C28 N2 C2 C1 152.49(14) . . . . ?
C18 N2 C2 C1 -77.41(15) . . . . ?
C28 N2 C2 C3 -82.52(17) . . . . ?
C18 N2 C2 C3 47.58(18) . . . . ?
N1 C1 C2 N2 -47.84(15) . . . . ?
C6 C1 C2 N2 -174.27(13) . . . . ?
N1 C1 C2 C3 -176.69(12) . . . . ?
C6 C1 C2 C3 56.88(17) . . . . ?
N2 C2 C3 C4 180.00(13) . . . . ?
C1 C2 C3 C4 -56.03(17) . . . . ?
C2 C3 C4 C5 57.07(18) . . . . ?
C3 C4 C5 C6 -57.8(2) . . . . ?
N1 C1 C6 C5 -179.55(13) . . . . ?
C2 C1 C6 C5 -56.35(18) . . . . ?
C4 C5 C6 C1 56.4(2) . . . . ?
C17 N1 C7 C8 -85.32(17) . . . . ?
C1 N1 C7 C8 146.92(14) . . . . ?
C15 N3 C8 C9 -0.6(2) . . . . ?
C15 N3 C8 C7 179.54(14) . . . . ?
N1 C7 C8 N3 12.2(2) . . . . ?
N1 C7 C8 C9 -167.67(14) . . . . ?
N3 C8 C9 C10 0.9(3) . . . . ?
C7 C8 C9 C10 -179.20(16) . . . . ?
C8 C9 C10 C16 -0.2(3) . . . . ?
C16 C11 C12 C13 1.0(3) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C8 N3 C15 C16 -0.5(2) . . . . ?
C8 N3 C15 C14 179.06(14) . . . . ?
C13 C14 C15 N3 -178.27(16) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
N3 C15 C16 C10 1.2(2) . . . . ?
C14 C15 C16 C10 -178.37(15) . . . . ?
N3 C15 C16 C11 178.28(15) . . . . ?
C14 C15 C16 C11 -1.3(2) . . . . ?
C9 C10 C16 C15 -0.8(3) . . . . ?
C9 C10 C16 C11 -177.77(17) . . . . ?
C12 C11 C16 C15 0.1(3) . . . . ?
C12 C11 C16 C10 177.05(17) . . . . ?
C28 N2 C18 C19 -87.78(16) . . . . ?
C2 N2 C18 C19 141.36(13) . . . . ?
C26 N4 C19 C20 0.0(2) . . . . ?
C26 N4 C19 C18 -178.95(12) . . . . ?
N2 C18 C19 N4 -56.54(17) . . . . ?
N2 C18 C19 C20 124.44(15) . . . . ?
N4 C19 C20 C21 1.3(2) . . . . ?
C18 C19 C20 C21 -179.76(14) . . . . ?
C19 C20 C21 C27 -0.8(2) . . . . ?
C27 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 C25 1.4(3) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
C19 N4 C26 C25 177.40(14) . . . . ?
C19 N4 C26 C27 -1.9(2) . . . . ?
C24 C25 C26 N4 179.73(15) . . . . ?
C24 C25 C26 C27 -1.0(2) . . . . ?
C20 C21 C27 C22 179.28(15) . . . . ?
C20 C21 C27 C26 -0.9(2) . . . . ?
C23 C22 C27 C21 177.13(15) . . . . ?
C23 C22 C27 C26 -2.7(2) . . . . ?
N4 C26 C27 C21 2.3(2) . . . . ?
C25 C26 C27 C21 -176.96(14) . . . . ?
N4 C26 C27 C22 -177.88(14) . . . . ?
C25 C26 C27 C22 2.9(2) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H33 N2 . . . 2.713(2) 0.918(19) 2.14(2) 119.7(19) no
N1 H33 N3 . . . 2.762(2) 0.918(19) 2.45(2) 99.9(15) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-isoBQDMDACH-Mn(ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2056938'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_1-isoBQDMDACH-Mn(ClO4)2 
;
PROBLEM: Short Inter D...A Contact  O10      ..O11      .       2.51 Ang.
RESPONSE: This is due to the disordered solvent atoms.
;
# Added during the CSD deposition process: Monday 18 January 2021 10:17 AM
# end Validation Reply Form


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C64 H78 Cl3 Mn2 N12 O15'
_chemical_formula_moiety         'C64 H78 Cl3 Mn2 N12 O15'
_chemical_formula_weight         1471.63
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   25.4941
_cell_length_b                   19.1689
_cell_length_c                   19.1973
_cell_angle_alpha                90.0000
_cell_angle_beta                 132.3620
_cell_angle_gamma                90.0000
_cell_volume                     6932.0881
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6836
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3068.00
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_T_max  0.895

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            33734
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7928
_reflns_number_gt                6834
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.2296
_refine_ls_wR_factor_gt          0.2182
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7928
_refine_ls_number_parameters     471
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1288P)²+10.9886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.500000 0.31680(3) 0.250000 0.03591(19) Uani 1 2 d S T P . .
Mn2 Mn 0.500000 0.45657(3) 0.250000 0.03380(19) Uani 1 2 d S T P . .
Cl1 Cl 0.19980(5) 0.40129(5) 0.04513(6) 0.0526(2) Uani 1 1 d . . . . .
Cl2 Cl 0.24692(12) 0.73239(13) -0.02088(14) 0.0675(5) Uani 0.5 1 d . . P . .
O1 O 0.54766(11) 0.38431(11) 0.24866(14) 0.0361(5) Uani 1 1 d . . . . .
O2 O 0.2028(3) 0.4344(5) -0.0164(4) 0.172(3) Uani 1 1 d . . . . .
O3 O 0.1386(2) 0.4069(4) 0.0311(3) 0.132(2) Uani 1 1 d . . . . .
O4 O 0.2637(2) 0.3923(3) 0.1363(3) 0.133(2) Uani 1 1 d . . . . .
O5 O 0.1890(4) 0.3353(4) 0.0031(5) 0.089(2) Uani 0.5 1 d . . P . .
O6 O 0.2107(6) 0.4764(5) 0.0719(8) 0.133(4) Uani 0.5 1 d . . P . .
O7 O 0.2567(3) 0.6940(4) 0.0406(5) 0.180(3) Uani 1 1 d . . . . .
O8 O 0.1877(4) 0.7045(4) -0.1084(5) 0.086(2) Uani 0.5 1 d . . P . .
O9 O 0.3095(4) 0.7171(5) -0.0019(5) 0.092(2) Uani 0.5 1 d . . P . .
O10 O 0.000000 0.500000 0.000000 0.293(9) Uani 1 2 d S . P . .
O11 O -0.0317(7) 0.5915(14) -0.1165(18) 0.39(2) Uani 0.5 1 d . . P . .
N1 N 0.46004(16) 0.23529(15) 0.27655(19) 0.0463(6) Uani 1 1 d . . . . .
N2 N 0.42186(14) 0.30761(14) 0.10724(18) 0.0395(5) Uani 1 1 d . . . . .
N3 N 0.57075(13) 0.53852(14) 0.28510(17) 0.0381(6) Uani 1 1 d . . . . .
N4 N 0.43049(13) 0.47424(14) 0.09345(16) 0.0378(5) Uani 1 1 d . . . . .
N5 N 0.46257(19) 0.6299(2) 0.0104(3) 0.0663(9) Uani 1 1 d . . . . .
N6 N 0.1084(4) 0.6470(4) 0.0932(5) 0.138(2) Uani 1 1 d . . . . .
C1 C 0.4958(2) 0.16800(19) 0.2856(3) 0.0547(9) Uani 1 1 d . . . . .
H1 H 0.544422 0.167302 0.349977 0.066 Uiso 1 1 calc R U . . .
C2 C 0.4571(3) 0.1022(2) 0.2757(3) 0.0712(13) Uani 1 1 d . . . . .
H2A H 0.454176 0.102080 0.324587 0.085 Uiso 1 1 calc R U . . .
H2B H 0.408087 0.101838 0.213125 0.085 Uiso 1 1 calc R U . . .
C3 C 0.4966(3) 0.0372(2) 0.2863(4) 0.0843(16) Uani 1 1 d . . . . .
H3A H 0.544435 0.035985 0.350398 0.101 Uiso 1 1 calc R U . . .
H3B H 0.470573 -0.005056 0.278136 0.101 Uiso 1 1 calc R U . . .
C4 C 0.4838(2) 0.2531(2) 0.3697(2) 0.0508(8) Uani 1 1 d . . . . .
H4A H 0.479842 0.211471 0.396469 0.061 Uiso 1 1 calc R U . . .
H4B H 0.453076 0.290158 0.361646 0.061 Uiso 1 1 calc R U . . .
C5 C 0.44090(19) 0.27755(17) 0.0647(2) 0.0435(7) Uani 1 1 d . . . . .
C6 C 0.35460(17) 0.33426(19) 0.0549(2) 0.0440(7) Uani 1 1 d . . . . .
H6 H 0.341070 0.353891 0.086241 0.053 Uiso 1 1 calc R U . . .
C7 C 0.30711(18) 0.3330(2) -0.0408(2) 0.0496(8) Uani 1 1 d . . . . .
H7 H 0.260766 0.351468 -0.075778 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2814(2) 0.3068(2) -0.1884(2) 0.0614(11) Uani 1 1 d . . . . .
H8 H 0.235842 0.327830 -0.225944 0.074 Uiso 1 1 calc R U . . .
C9 C 0.3037(2) 0.2789(2) -0.2300(3) 0.0647(11) Uani 1 1 d . . . . .
H9 H 0.273899 0.282156 -0.296425 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3693(3) 0.2459(2) -0.1773(3) 0.0630(11) Uani 1 1 d . . . . .
H10 H 0.382410 0.224827 -0.208461 0.076 Uiso 1 1 calc R U . . .
C11 C 0.4151(2) 0.24335(19) -0.0805(3) 0.0537(9) Uani 1 1 d . . . . .
H11 H 0.460112 0.221441 -0.044750 0.064 Uiso 1 1 calc R U . . .
C12 C 0.3947(2) 0.27367(18) -0.0347(2) 0.0474(8) Uani 1 1 d . . . . .
C13 C 0.32657(19) 0.3044(2) -0.0885(2) 0.0493(8) Uani 1 1 d . . . . .
C14 C 0.3813(2) 0.2314(2) 0.2070(3) 0.0564(9) Uani 1 1 d . . . . .
H14A H 0.361663 0.278024 0.197592 0.068 Uiso 1 1 calc R U . . .
H14B H 0.365991 0.199896 0.230539 0.068 Uiso 1 1 calc R U . . .
H14C H 0.364342 0.213736 0.146870 0.068 Uiso 1 1 calc R U . . .
C15 C 0.54029(18) 0.60592(17) 0.2876(2) 0.0439(7) Uani 1 1 d . . . . .
H15 H 0.554359 0.608446 0.350324 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5690(2) 0.6713(2) 0.2773(3) 0.0544(9) Uani 1 1 d . . . . .
H16A H 0.555277 0.670816 0.215179 0.065 Uiso 1 1 calc R U . . .
H16B H 0.621519 0.671662 0.326867 0.065 Uiso 1 1 calc R U . . .
C17 C 0.5393(3) 0.7375(2) 0.2858(4) 0.0740(12) Uani 1 1 d . . . . .
H17A H 0.556107 0.739664 0.349598 0.089 Uiso 1 1 calc R U . . .
H17B H 0.557211 0.779262 0.277086 0.089 Uiso 1 1 calc R U . . .
C18 C 0.64030(16) 0.52610(19) 0.3807(2) 0.0427(7) Uani 1 1 d . . . . .
H18A H 0.669032 0.569294 0.404409 0.051 Uiso 1 1 calc R U . . .
H18B H 0.666058 0.489214 0.378016 0.051 Uiso 1 1 calc R U . . .
C19 C 0.36880(16) 0.50405(17) 0.0521(2) 0.0386(6) Uani 1 1 d . . . . .
C20 C 0.44310(16) 0.45013(16) 0.0386(2) 0.0381(6) Uani 1 1 d . . . . .
H20 H 0.487437 0.428685 0.068375 0.046 Uiso 1 1 calc R U . . .
C21 C 0.39431(17) 0.45587(17) -0.0571(2) 0.0424(7) Uani 1 1 d . . . . .
H21 H 0.404820 0.438182 -0.092731 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2755(2) 0.4959(2) -0.2021(2) 0.0587(10) Uani 1 1 d . . . . .
H22 H 0.284000 0.479631 -0.240478 0.070 Uiso 1 1 calc R U . . .
C23 C 0.2121(2) 0.5269(3) -0.2428(3) 0.0701(12) Uani 1 1 d . . . . .
H23 H 0.176949 0.531767 -0.309390 0.084 Uiso 1 1 calc R U . . .
C24 C 0.1982(2) 0.5519(3) -0.1875(3) 0.0652(11) Uani 1 1 d . . . . .
H24 H 0.154060 0.573483 -0.216838 0.078 Uiso 1 1 calc R U . . .
C25 C 0.24860(19) 0.5449(2) -0.0911(2) 0.0534(9) Uani 1 1 d . . . . .
H25 H 0.239083 0.561594 -0.053989 0.064 Uiso 1 1 calc R U . . .
C26 C 0.31457(16) 0.51305(19) -0.0471(2) 0.0432(7) Uani 1 1 d . . . . .
C27 C 0.32816(17) 0.48800(19) -0.1035(2) 0.0441(7) Uani 1 1 d . . . . .
C28 C 0.58318(18) 0.54067(19) 0.2199(2) 0.0456(7) Uani 1 1 d . . . . .
H28A H 0.594879 0.493753 0.213682 0.055 Uiso 1 1 calc R U . . .
H28B H 0.622655 0.572376 0.245101 0.055 Uiso 1 1 calc R U . . .
H28C H 0.540215 0.557296 0.157976 0.055 Uiso 1 1 calc R U . . .
C29 C 0.4065(2) 0.6497(2) -0.0523(3) 0.0569(9) Uani 1 1 d . . . . .
C30 C 0.3374(3) 0.6722(3) -0.1343(5) 0.112(2) Uani 1 1 d . . . . .
H30A H 0.336124 0.723317 -0.136917 0.134 Uiso 1 1 calc R U . . .
H30B H 0.302483 0.655338 -0.131637 0.134 Uiso 1 1 calc R U . . .
H30C H 0.326090 0.653525 -0.190572 0.134 Uiso 1 1 calc R U . . .
C31 C 0.1195(5) 0.6307(3) 0.0450(6) 0.113(2) Uani 1 1 d . . . . .
C32 C 0.1251(7) 0.6084(4) -0.0246(10) 0.183(5) Uani 1 1 d . . . . .
H32A H 0.158424 0.639070 -0.019342 0.219 Uiso 1 1 calc R U . . .
H32B H 0.078331 0.611345 -0.088544 0.219 Uiso 1 1 calc R U . . .
H32C H 0.142352 0.560206 -0.011375 0.219 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.787(2) . ?
Mn1 O1 1.787(2) 2_655 ?
Mn1 N2 2.038(3) . ?
Mn1 N2 2.038(3) 2_655 ?
Mn1 N1 2.107(3) . ?
Mn1 N1 2.107(3) 2_655 ?
Mn1 Mn2 2.6793(9) . ?
Mn2 O1 1.854(2) . ?
Mn2 O1 1.854(2) 2_655 ?
Mn2 N3 2.130(3) 2_655 ?
Mn2 N3 2.130(3) . ?
Mn2 N4 2.261(2) 2_655 ?
Mn2 N4 2.261(2) . ?
Cl1 O4 1.380(4) . ?
Cl1 O2 1.387(5) . ?
Cl1 O3 1.396(4) . ?
Cl1 O5 1.423(6) . ?
Cl1 O6 1.490(9) . ?
Cl2 Cl2 0.976(4) 7_565 ?
Cl2 O7 1.265(8) . ?
Cl2 O8 1.403(7) . ?
Cl2 O9 1.408(7) . ?
Cl2 O7 1.448(7) 7_565 ?
Cl2 O9 2.012(8) 7_565 ?
O2 O6 1.761(12) . ?
N1 C14 1.485(5) . ?
N1 C4 1.490(4) . ?
N1 C1 1.520(5) . ?
N2 C5 1.330(4) . ?
N2 C6 1.374(4) . ?
N3 C18 1.478(4) . ?
N3 C28 1.484(4) . ?
N3 C15 1.525(4) . ?
N4 C19 1.322(4) . ?
N4 C20 1.372(4) . ?
N5 C29 1.148(5) . ?
N6 C31 1.178(9) . ?
C1 C1 1.521(7) 2_655 ?
C1 C2 1.533(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.527(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C3 1.516(11) 2_655 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.494(5) 2_655 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C12 1.416(4) . ?
C6 C7 1.358(4) . ?
C6 H6 0.9500 . ?
C7 C13 1.414(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.364(6) . ?
C8 C13 1.424(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.413(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.418(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C15 1.519(7) 2_655 ?
C15 C16 1.531(5) . ?
C15 H15 1.0000 . ?
C16 C17 1.540(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C17 1.482(10) 2_655 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.515(4) 2_655 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C26 1.421(4) . ?
C20 C21 1.361(4) . ?
C20 H20 0.9500 . ?
C21 C27 1.411(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(6) . ?
C22 C27 1.408(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.414(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.425(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.424(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.499(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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 O1 87.22(13) . 2_655 ?
O1 Mn1 N2 95.81(10) . . ?
O1 Mn1 N2 91.37(10) 2_655 . ?
O1 Mn1 N2 91.37(10) . 2_655 ?
O1 Mn1 N2 95.81(10) 2_655 2_655 ?
N2 Mn1 N2 170.08(15) . 2_655 ?
O1 Mn1 N1 170.00(10) . . ?
O1 Mn1 N1 95.11(11) 2_655 . ?
N2 Mn1 N1 93.86(11) . . ?
N2 Mn1 N1 78.72(11) 2_655 . ?
O1 Mn1 N1 95.11(10) . 2_655 ?
O1 Mn1 N1 170.00(10) 2_655 2_655 ?
N2 Mn1 N1 78.72(11) . 2_655 ?
N2 Mn1 N1 93.86(11) 2_655 2_655 ?
N1 Mn1 N1 84.26(16) . 2_655 ?
O1 Mn1 Mn2 43.61(7) . . ?
O1 Mn1 Mn2 43.61(7) 2_655 . ?
N2 Mn1 Mn2 94.96(8) . . ?
N2 Mn1 Mn2 94.96(8) 2_655 . ?
N1 Mn1 Mn2 137.87(8) . . ?
N1 Mn1 Mn2 137.87(8) 2_655 . ?
O1 Mn2 O1 83.33(13) . 2_655 ?
O1 Mn2 N3 165.86(9) . 2_655 ?
O1 Mn2 N3 97.60(10) 2_655 2_655 ?
O1 Mn2 N3 97.60(10) . . ?
O1 Mn2 N3 165.86(9) 2_655 . ?
N3 Mn2 N3 84.97(14) 2_655 . ?
O1 Mn2 N4 101.32(9) . 2_655 ?
O1 Mn2 N4 91.57(9) 2_655 2_655 ?
N3 Mn2 N4 92.77(9) 2_655 2_655 ?
N3 Mn2 N4 74.38(9) . 2_655 ?
O1 Mn2 N4 91.57(9) . . ?
O1 Mn2 N4 101.32(9) 2_655 . ?
N3 Mn2 N4 74.38(9) 2_655 . ?
N3 Mn2 N4 92.77(9) . . ?
N4 Mn2 N4 162.77(14) 2_655 . ?
O1 Mn2 Mn1 41.66(6) . . ?
O1 Mn2 Mn1 41.66(6) 2_655 . ?
N3 Mn2 Mn1 137.52(7) 2_655 . ?
N3 Mn2 Mn1 137.52(7) . . ?
N4 Mn2 Mn1 98.62(7) 2_655 . ?
N4 Mn2 Mn1 98.61(7) . . ?
O4 Cl1 O2 116.2(3) . . ?
O4 Cl1 O3 117.7(3) . . ?
O2 Cl1 O3 119.7(3) . . ?
O4 Cl1 O5 102.7(4) . . ?
O2 Cl1 O5 91.4(5) . . ?
O3 Cl1 O5 101.2(4) . . ?
O4 Cl1 O6 84.1(5) . . ?
O2 Cl1 O6 75.4(6) . . ?
O3 Cl1 O6 85.3(5) . . ?
O5 Cl1 O6 166.7(5) . . ?
Cl2 Cl2 O7 79.3(4) 7_565 . ?
Cl2 Cl2 O8 134.0(4) 7_565 . ?
O7 Cl2 O8 105.8(5) . . ?
Cl2 Cl2 O9 113.8(5) 7_565 . ?
O7 Cl2 O9 99.3(5) . . ?
O8 Cl2 O9 110.3(5) . . ?
Cl2 Cl2 O7 59.2(4) 7_565 7_565 ?
O7 Cl2 O7 138.5(3) . 7_565 ?
O8 Cl2 O7 103.3(4) . 7_565 ?
O9 Cl2 O7 97.5(5) . 7_565 ?
Cl2 Cl2 O9 39.8(3) 7_565 7_565 ?
O7 Cl2 O9 78.3(4) . 7_565 ?
O8 Cl2 O9 95.4(4) . 7_565 ?
O9 Cl2 O9 153.7(2) . 7_565 ?
O7 Cl2 O9 70.1(4) 7_565 7_565 ?
Mn1 O1 Mn2 94.73(10) . . ?
Cl1 O2 O6 55.0(4) . . ?
Cl1 O6 O2 49.7(4) . . ?
Cl2 O7 Cl2 41.5(3) . 7_565 ?
Cl2 O9 Cl2 26.3(2) . 7_565 ?
C14 N1 C4 107.5(3) . . ?
C14 N1 C1 113.8(3) . . ?
C4 N1 C1 109.2(3) . . ?
C14 N1 Mn1 113.6(2) . . ?
C4 N1 Mn1 104.4(2) . . ?
C1 N1 Mn1 107.9(2) . . ?
C5 N2 C6 120.3(3) . . ?
C5 N2 Mn1 115.6(2) . . ?
C6 N2 Mn1 124.0(2) . . ?
C18 N3 C28 107.0(2) . . ?
C18 N3 C15 107.9(2) . . ?
C28 N3 C15 113.9(2) . . ?
C18 N3 Mn2 109.00(19) . . ?
C28 N3 Mn2 111.72(19) . . ?
C15 N3 Mn2 107.12(18) . . ?
C19 N4 C20 119.0(2) . . ?
C19 N4 Mn2 114.36(18) . . ?
C20 N4 Mn2 126.2(2) . . ?
N1 C1 C1 109.5(2) . 2_655 ?
N1 C1 C2 113.5(4) . . ?
C1 C1 C2 110.9(3) 2_655 . ?
N1 C1 H1 107.5 . . ?
C1 C1 H1 107.5 2_655 . ?
C2 C1 H1 107.5 . . ?
C3 C2 C1 110.1(4) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?
C3 C3 C2 110.6(3) 2_655 . ?
C3 C3 H3A 109.5 2_655 . ?
C2 C3 H3A 109.5 . . ?
C3 C3 H3B 109.5 2_655 . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 C5 109.6(3) . 2_655 ?
N1 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 2_655 . ?
N1 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 2_655 . ?
H4A C4 H4B 108.2 . . ?
N2 C5 C12 122.3(3) . . ?
N2 C5 C4 114.3(3) . 2_655 ?
C12 C5 C4 123.3(3) . 2_655 ?
C7 C6 N2 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
N2 C6 H6 119.4 . . ?
C6 C7 C13 120.1(3) . . ?
C6 C7 H7 120.0 . . ?
C13 C7 H7 120.0 . . ?
C9 C8 C13 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C13 C8 H8 120.1 . . ?
C8 C9 C10 121.6(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C5 122.6(3) . . ?
C11 C12 C13 120.1(3) . . ?
C5 C12 C13 117.3(3) . . ?
C7 C13 C12 118.8(3) . . ?
C7 C13 C8 122.7(4) . . ?
C12 C13 C8 118.5(3) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C15 N3 111.2(2) 2_655 . ?
C15 C15 C16 109.6(2) 2_655 . ?
N3 C15 C16 113.1(3) . . ?
C15 C15 H15 107.6 2_655 . ?
N3 C15 H15 107.6 . . ?
C16 C15 H15 107.6 . . ?
C15 C16 C17 110.4(3) . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C17 C17 C16 110.9(3) 2_655 . ?
C17 C17 H17A 109.5 2_655 . ?
C16 C17 H17A 109.5 . . ?
C17 C17 H17B 109.5 2_655 . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
N3 C18 C19 111.0(2) . 2_655 ?
N3 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 2_655 . ?
N3 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 2_655 . ?
H18A C18 H18B 108.0 . . ?
N4 C19 C26 123.1(3) . . ?
N4 C19 C18 114.3(2) . 2_655 ?
C26 C19 C18 122.5(3) . 2_655 ?
C21 C20 N4 122.3(3) . . ?
C21 C20 H20 118.8 . . ?
N4 C20 H20 118.8 . . ?
C20 C21 C27 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C27 C21 H21 119.9 . . ?
C23 C22 C27 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C27 C22 H22 119.9 . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C19 123.0(3) . . ?
C25 C26 C27 119.4(3) . . ?
C19 C26 C27 117.5(3) . . ?
C22 C27 C21 123.2(3) . . ?
C22 C27 C26 119.1(3) . . ?
C21 C27 C26 117.8(3) . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C30 176.1(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C31 C32 173.7(10) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
O1 Mn1 O1 Mn2 0.0 2_655 . . . ?
N2 Mn1 O1 Mn2 91.10(10) . . . . ?
N2 Mn1 O1 Mn2 -95.75(10) 2_655 . . . ?
N1 Mn1 O1 Mn2 -103.8(6) . . . . ?
N1 Mn1 O1 Mn2 170.25(10) 2_655 . . . ?
O1 Mn2 O1 Mn1 0.0 2_655 . . . ?
N3 Mn2 O1 Mn1 -94.6(4) 2_655 . . . ?
N3 Mn2 O1 Mn1 165.78(9) . . . . ?
N4 Mn2 O1 Mn1 90.28(10) 2_655 . . . ?
N4 Mn2 O1 Mn1 -101.22(10) . . . . ?
O4 Cl1 O2 O6 -75.7(6) . . . . ?
O3 Cl1 O2 O6 75.7(6) . . . . ?
O5 Cl1 O2 O6 179.4(6) . . . . ?
O4 Cl1 O6 O2 119.1(4) . . . . ?
O3 Cl1 O6 O2 -122.4(3) . . . . ?
O5 Cl1 O6 O2 -3(3) . . . . ?
O8 Cl2 O7 Cl2 -133.0(5) . . . 7_565 ?
O9 Cl2 O7 Cl2 112.7(5) . . . 7_565 ?
O7 Cl2 O7 Cl2 -0.006(1) 7_565 . . 7_565 ?
O9 Cl2 O7 Cl2 -40.6(3) 7_565 . . 7_565 ?
O7 Cl2 O9 Cl2 -82.4(5) . . . 7_565 ?
O8 Cl2 O9 Cl2 166.8(7) . . . 7_565 ?
O7 Cl2 O9 Cl2 59.6(5) 7_565 . . 7_565 ?
O9 Cl2 O9 Cl2 0.003(2) 7_565 . . 7_565 ?
C14 N1 C1 C1 88.8(4) . . . 2_655 ?
C4 N1 C1 C1 -151.1(4) . . . 2_655 ?
Mn1 N1 C1 C1 -38.2(4) . . . 2_655 ?
C14 N1 C1 C2 -35.8(4) . . . . ?
C4 N1 C1 C2 84.3(4) . . . . ?
Mn1 N1 C1 C2 -162.8(3) . . . . ?
N1 C1 C2 C3 -179.6(3) . . . . ?
C1 C1 C2 C3 56.6(5) 2_655 . . . ?
C1 C2 C3 C3 -57.8(6) . . . 2_655 ?
C14 N1 C4 C5 -163.8(3) . . . 2_655 ?
C1 N1 C4 C5 72.3(4) . . . 2_655 ?
Mn1 N1 C4 C5 -42.9(3) . . . 2_655 ?
C6 N2 C5 C12 2.2(5) . . . . ?
Mn1 N2 C5 C12 -173.6(2) . . . . ?
C6 N2 C5 C4 178.2(3) . . . 2_655 ?
Mn1 N2 C5 C4 2.4(4) . . . 2_655 ?
C5 N2 C6 C7 -2.5(5) . . . . ?
Mn1 N2 C6 C7 172.9(3) . . . . ?
N2 C6 C7 C13 -0.4(5) . . . . ?
C13 C8 C9 C10 2.0(6) . . . . ?
C8 C9 C10 C11 -3.2(6) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C10 C11 C12 C5 -175.4(3) . . . . ?
C10 C11 C12 C13 2.0(5) . . . . ?
N2 C5 C12 C11 178.4(3) . . . . ?
C4 C5 C12 C11 2.8(5) 2_655 . . . ?
N2 C5 C12 C13 1.0(5) . . . . ?
C4 C5 C12 C13 -174.6(3) 2_655 . . . ?
C6 C7 C13 C12 3.6(5) . . . . ?
C6 C7 C13 C8 -174.6(4) . . . . ?
C11 C12 C13 C7 178.7(3) . . . . ?
C5 C12 C13 C7 -3.8(5) . . . . ?
C11 C12 C13 C8 -3.0(5) . . . . ?
C5 C12 C13 C8 174.4(3) . . . . ?
C9 C8 C13 C7 179.2(4) . . . . ?
C9 C8 C13 C12 1.0(6) . . . . ?
C18 N3 C15 C15 -153.1(3) . . . 2_655 ?
C28 N3 C15 C15 88.2(4) . . . 2_655 ?
Mn2 N3 C15 C15 -35.9(3) . . . 2_655 ?
C18 N3 C15 C16 83.0(3) . . . . ?
C28 N3 C15 C16 -35.7(4) . . . . ?
Mn2 N3 C15 C16 -159.7(2) . . . . ?
C15 C15 C16 C17 58.4(4) 2_655 . . . ?
N3 C15 C16 C17 -176.9(3) . . . . ?
C15 C16 C17 C17 -57.5(6) . . . 2_655 ?
C28 N3 C18 C19 -164.9(3) . . . 2_655 ?
C15 N3 C18 C19 72.1(3) . . . 2_655 ?
Mn2 N3 C18 C19 -43.9(3) . . . 2_655 ?
C20 N4 C19 C26 -0.5(5) . . . . ?
Mn2 N4 C19 C26 -173.2(3) . . . . ?
C20 N4 C19 C18 177.8(3) . . . 2_655 ?
Mn2 N4 C19 C18 5.1(4) . . . 2_655 ?
C19 N4 C20 C21 0.1(5) . . . . ?
Mn2 N4 C20 C21 171.8(2) . . . . ?
N4 C20 C21 C27 0.6(5) . . . . ?
C27 C22 C23 C24 0.3(7) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
C24 C25 C26 C19 -179.8(4) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
N4 C19 C26 C25 180.0(3) . . . . ?
C18 C19 C26 C25 1.8(5) 2_655 . . . ?
N4 C19 C26 C27 0.4(5) . . . . ?
C18 C19 C26 C27 -177.7(3) 2_655 . . . ?
C23 C22 C27 C21 179.3(4) . . . . ?
C23 C22 C27 C26 -0.3(6) . . . . ?
C20 C21 C27 C22 179.7(3) . . . . ?
C20 C21 C27 C26 -0.7(5) . . . . ?
C25 C26 C27 C22 0.3(5) . . . . ?
C19 C26 C27 C22 179.8(3) . . . . ?
C25 C26 C27 C21 -179.4(3) . . . . ?
C19 C26 C27 C21 0.2(5) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-isoBQDMEN-MnClO4
_database_code_depnum_ccdc_archive 'CCDC 2056937'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C52 H58 Cl3 Mn2 N10 O14'
_chemical_formula_moiety         'C52 H58 Cl3 Mn2 N10 O14'
_chemical_formula_weight         1263.32
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.3782(19)
_cell_length_b                   17.197(3)
_cell_length_c                   25.590(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.913(3)
_cell_angle_gamma                90.0000
_cell_volume                     5434.8(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13711
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2612.00
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_T_max  0.980

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            42026
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.025
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             12400
_reflns_number_gt                9476
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1243
_refine_ls_wR_factor_gt          0.1096
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12400
_refine_ls_number_parameters     736
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0476P)²+4.0086P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.38771(3) 0.13966(2) 0.73516(2) 0.01831(10) Uani 1 1 d . . . . .
Mn2 Mn 0.59720(3) 0.17534(2) 0.72791(2) 0.01877(10) Uani 1 1 d . . . . .
Cl1 Cl 0.40351(5) 0.47531(4) 0.63040(3) 0.02733(15) Uani 1 1 d . . . . .
Cl2 Cl 0.51621(6) -0.34796(4) 0.90626(3) 0.03335(17) Uani 1 1 d . . . . .
Cl3 Cl 0.53237(6) -0.14745(4) 0.66526(3) 0.03144(17) Uani 1 1 d . . . . .
O1 O 0.46672(14) 0.22665(10) 0.73331(7) 0.0201(4) Uani 1 1 d . . . . .
O2 O 0.51177(14) 0.08744(10) 0.73002(7) 0.0207(4) Uani 1 1 d . . . . .
O3 O 0.47292(19) 0.50106(15) 0.67434(9) 0.0472(6) Uani 1 1 d . . . . .
O4 O 0.30950(18) 0.52427(13) 0.62454(9) 0.0396(5) Uani 1 1 d . . . . .
O5 O 0.46048(18) 0.47825(14) 0.58346(9) 0.0449(6) Uani 1 1 d . . . . .
O6 O 0.3688(2) 0.39691(13) 0.63883(11) 0.0565(7) Uani 1 1 d . . . . .
O7 O 0.49873(19) -0.31142(15) 0.85647(9) 0.0480(6) Uani 1 1 d . . . . .
O8 O 0.6305(2) -0.35058(17) 0.92010(9) 0.0555(7) Uani 1 1 d . . . . .
O9 O 0.4703(3) -0.42354(17) 0.90329(14) 0.0928(12) Uani 1 1 d . . . . .
O10 O 0.4629(2) -0.30334(16) 0.94465(10) 0.0538(7) Uani 1 1 d . . . . .
O11 O 0.6042(2) -0.20616(17) 0.64920(10) 0.0668(9) Uani 1 1 d . . . . .
O12 O 0.4244(2) -0.16024(18) 0.64378(12) 0.0660(8) Uani 1 1 d . . . . .
O13 O 0.5331(3) -0.1412(3) 0.71994(11) 0.1181(17) Uani 1 1 d . . . . .
O14 O 0.5662(3) -0.07709(17) 0.64524(18) 0.1076(15) Uani 1 1 d . . . . .
N1 N 0.28580(18) 0.04186(13) 0.72299(9) 0.0224(5) Uani 1 1 d . . . . .
N2 N 0.24540(17) 0.19604(13) 0.75616(8) 0.0204(5) Uani 1 1 d . . . . .
N3 N 0.34523(17) 0.14563(13) 0.65656(9) 0.0221(5) Uani 1 1 d . . . . .
N4 N 0.39833(17) 0.12815(12) 0.81467(9) 0.0213(5) Uani 1 1 d . . . . .
N5 N 0.68834(18) 0.27475(13) 0.70838(9) 0.0231(5) Uani 1 1 d . . . . .
N6 N 0.75117(17) 0.11867(13) 0.73985(8) 0.0215(5) Uani 1 1 d . . . . .
N7 N 0.60143(17) 0.17224(13) 0.64100(9) 0.0228(5) Uani 1 1 d . . . . .
N8 N 0.64537(17) 0.18674(13) 0.81325(9) 0.0222(5) Uani 1 1 d . . . . .
N9 N 0.4231(2) -0.60822(16) 0.85192(12) 0.0459(7) Uani 1 1 d . . . . .
N10 N 0.5989(3) -0.09545(18) 0.85791(13) 0.0531(8) Uani 1 1 d . . . . .
C1 C 0.1717(2) 0.07152(16) 0.72214(11) 0.0251(6) Uani 1 1 d . . . . .
H1A H 0.121852 0.028123 0.728635 0.030 Uiso 1 1 calc R U . . .
H1B H 0.150390 0.093893 0.687307 0.030 Uiso 1 1 calc R U . . .
C2 C 0.1640(2) 0.13295(16) 0.76382(11) 0.0237(6) Uani 1 1 d . . . . .
H2A H 0.090105 0.155330 0.761741 0.028 Uiso 1 1 calc R U . . .
H2B H 0.177960 0.109283 0.798894 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3097(2) 0.01164(16) 0.67054(11) 0.0258(6) Uani 1 1 d . . . . .
H3A H 0.251682 -0.024389 0.657402 0.031 Uiso 1 1 calc R U . . .
H3B H 0.379061 -0.017234 0.673101 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3168(2) 0.07864(15) 0.63370(11) 0.0234(6) Uani 1 1 d . . . . .
C5 C 0.3525(2) 0.21164(16) 0.62682(11) 0.0234(6) Uani 1 1 d . . . . .
H5 H 0.373801 0.259064 0.643555 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3302(2) 0.21097(17) 0.57448(11) 0.0265(6) Uani 1 1 d . . . . .
H6 H 0.332374 0.258096 0.555217 0.032 Uiso 1 1 calc R U . . .
C7 C 0.2889(2) 0.13467(19) 0.49280(12) 0.0327(7) Uani 1 1 d . . . . .
H7 H 0.291811 0.180101 0.471818 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2707(2) 0.0635(2) 0.46980(12) 0.0367(7) Uani 1 1 d . . . . .
H8 H 0.262928 0.059845 0.432690 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2632(2) -0.0039(2) 0.50006(12) 0.0349(7) Uani 1 1 d . . . . .
H9 H 0.248611 -0.052464 0.483284 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2766(2) -0.00067(18) 0.55319(12) 0.0307(7) Uani 1 1 d . . . . .
H10 H 0.272064 -0.046776 0.573374 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2973(2) 0.07207(17) 0.57852(11) 0.0256(6) Uani 1 1 d . . . . .
C12 C 0.3035(2) 0.14007(17) 0.54793(11) 0.0270(6) Uani 1 1 d . . . . .
C13 C 0.3014(2) -0.02324(16) 0.76086(11) 0.0282(6) Uani 1 1 d . . . . .
H13A H 0.377219 -0.040121 0.762516 0.034 Uiso 1 1 calc R U . . .
H13B H 0.254465 -0.066769 0.749467 0.034 Uiso 1 1 calc R U . . .
H13C H 0.282976 -0.005800 0.795605 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2752(2) 0.23483(16) 0.80699(10) 0.0242(6) Uani 1 1 d . . . . .
H14A H 0.209047 0.249625 0.824248 0.029 Uiso 1 1 calc R U . . .
H14B H 0.317397 0.282589 0.801141 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3416(2) 0.17934(15) 0.84103(11) 0.0230(6) Uani 1 1 d . . . . .
C16 C 0.4614(2) 0.07424(16) 0.84142(11) 0.0249(6) Uani 1 1 d . . . . .
H16 H 0.501979 0.038411 0.822392 0.030 Uiso 1 1 calc R U . . .
C17 C 0.4676(2) 0.07057(16) 0.89474(11) 0.0268(6) Uani 1 1 d . . . . .
H17 H 0.511117 0.031861 0.912296 0.032 Uiso 1 1 calc R U . . .
C18 C 0.4160(2) 0.12491(18) 0.97928(11) 0.0320(7) Uani 1 1 d . . . . .
H18 H 0.455227 0.085500 0.998410 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3656(3) 0.18262(19) 1.00535(12) 0.0347(7) Uani 1 1 d . . . . .
H19 H 0.371484 0.183477 1.042553 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3055(2) 0.24034(19) 0.97796(12) 0.0328(7) Uani 1 1 d . . . . .
H20 H 0.272459 0.280461 0.996809 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2936(2) 0.23979(17) 0.92441(11) 0.0283(6) Uani 1 1 d . . . . .
H21 H 0.250275 0.278005 0.906205 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3468(2) 0.18145(16) 0.89624(11) 0.0238(6) Uani 1 1 d . . . . .
C23 C 0.4096(2) 0.12395(16) 0.92403(11) 0.0262(6) Uani 1 1 d . . . . .
C24 C 0.1997(2) 0.25566(16) 0.71929(11) 0.0250(6) Uani 1 1 d . . . . .
H24A H 0.256306 0.293017 0.711682 0.030 Uiso 1 1 calc R U . . .
H24B H 0.140462 0.282930 0.735054 0.030 Uiso 1 1 calc R U . . .
H24C H 0.172000 0.230536 0.686705 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7994(2) 0.24443(17) 0.70013(11) 0.0265(6) Uani 1 1 d . . . . .
H25A H 0.852038 0.287856 0.702557 0.032 Uiso 1 1 calc R U . . .
H25B H 0.800239 0.221468 0.664686 0.032 Uiso 1 1 calc R U . . .
C26 C 0.8322(2) 0.18373(16) 0.74059(11) 0.0259(6) Uani 1 1 d . . . . .
H26A H 0.904199 0.162594 0.733532 0.031 Uiso 1 1 calc R U . . .
H26B H 0.838110 0.207977 0.775763 0.031 Uiso 1 1 calc R U . . .
C27 C 0.6398(2) 0.30654(15) 0.65801(10) 0.0234(6) Uani 1 1 d . . . . .
H4A H 0.691951 0.342212 0.642747 0.028 Uiso 1 1 calc R U . . .
H12B H 0.573902 0.336639 0.664578 0.028 Uiso 1 1 calc R U . . .
C28 C 0.6109(2) 0.24198(16) 0.61983(11) 0.0226(6) Uani 1 1 d . . . . .
C29 C 0.5755(2) 0.10981(16) 0.60920(11) 0.0257(6) Uani 1 1 d . . . . .
H29 H 0.569690 0.059839 0.624583 0.031 Uiso 1 1 calc R U . . .
C30 C 0.5579(2) 0.11702(16) 0.55667(11) 0.0261(6) Uani 1 1 d . . . . .
H30 H 0.542490 0.072243 0.535734 0.031 Uiso 1 1 calc R U . . .
C31 C 0.5358(2) 0.20383(18) 0.47891(11) 0.0308(6) Uani 1 1 d . . . . .
H31 H 0.518844 0.160871 0.456491 0.037 Uiso 1 1 calc R U . . .
C32 C 0.5344(2) 0.27729(19) 0.45895(12) 0.0344(7) Uani 1 1 d . . . . .
H32 H 0.514446 0.285247 0.422841 0.041 Uiso 1 1 calc R U . . .
C33 C 0.5620(2) 0.34137(19) 0.49111(12) 0.0337(7) Uani 1 1 d . . . . .
H33 H 0.560633 0.392202 0.476551 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5909(2) 0.33127(17) 0.54324(11) 0.0279(6) Uani 1 1 d . . . . .
H34 H 0.611234 0.374869 0.564488 0.034 Uiso 1 1 calc R U . . .
C35 C 0.5906(2) 0.25608(16) 0.56550(11) 0.0247(6) Uani 1 1 d . . . . .
C36 C 0.5625(2) 0.19129(17) 0.53276(11) 0.0258(6) Uani 1 1 d . . . . .
C37 C 0.6932(3) 0.33868(16) 0.74742(12) 0.0309(7) Uani 1 1 d . . . . .
H37A H 0.619467 0.354467 0.754430 0.037 Uiso 1 1 calc R U . . .
H37B H 0.731819 0.383108 0.733629 0.037 Uiso 1 1 calc R U . . .
H37C H 0.731388 0.320674 0.779986 0.037 Uiso 1 1 calc R U . . .
C38 C 0.7566(2) 0.07994(16) 0.79152(10) 0.0253(6) Uani 1 1 d . . . . .
H23B H 0.832735 0.066522 0.802108 0.030 Uiso 1 1 calc R U . . .
H27A H 0.714184 0.031117 0.789077 0.030 Uiso 1 1 calc R U . . .
C39 C 0.7122(2) 0.13243(15) 0.83235(10) 0.0220(5) Uani 1 1 d . . . . .
C40 C 0.5989(2) 0.23669(16) 0.84701(11) 0.0246(6) Uani 1 1 d . . . . .
H40 H 0.552267 0.276481 0.832976 0.030 Uiso 1 1 calc R U . . .
C41 C 0.6173(2) 0.23122(16) 0.89970(11) 0.0256(6) Uani 1 1 d . . . . .
H41 H 0.584450 0.267181 0.921900 0.031 Uiso 1 1 calc R U . . .
C42 C 0.7021(2) 0.16061(17) 0.97618(11) 0.0284(6) Uani 1 1 d . . . . .
H42 H 0.667798 0.193874 0.999638 0.034 Uiso 1 1 calc R U . . .
C43 C 0.7678(2) 0.10147(18) 0.99531(12) 0.0330(7) Uani 1 1 d . . . . .
H43 H 0.778304 0.093600 1.032052 0.040 Uiso 1 1 calc R U . . .
C44 C 0.8197(2) 0.05256(18) 0.96105(12) 0.0329(7) Uani 1 1 d . . . . .
H44 H 0.865750 0.012385 0.975021 0.040 Uiso 1 1 calc R U . . .
C45 C 0.8052(2) 0.06151(16) 0.90774(11) 0.0279(6) Uani 1 1 d . . . . .
H45 H 0.841020 0.027881 0.885058 0.034 Uiso 1 1 calc R U . . .
C46 C 0.7365(2) 0.12140(16) 0.88682(11) 0.0239(6) Uani 1 1 d . . . . .
C47 C 0.6855(2) 0.17194(16) 0.92164(11) 0.0239(6) Uani 1 1 d . . . . .
C48 C 0.7754(2) 0.05984(17) 0.69956(11) 0.0292(6) Uani 1 1 d . . . . .
H48A H 0.717736 0.020717 0.696942 0.035 Uiso 1 1 calc R U . . .
H48B H 0.844668 0.034533 0.709647 0.035 Uiso 1 1 calc R U . . .
H48C H 0.779820 0.085549 0.665600 0.035 Uiso 1 1 calc R U . . .
C49 C 0.4496(2) -0.59809(18) 0.89499(14) 0.0356(7) Uani 1 1 d . . . . .
C50 C 0.4826(3) -0.5859(2) 0.95014(13) 0.0436(8) Uani 1 1 d . . . . .
H50A H 0.561850 -0.586362 0.954978 0.052 Uiso 1 1 calc R U . . .
H50B H 0.453004 -0.627504 0.971064 0.052 Uiso 1 1 calc R U . . .
H50C H 0.455244 -0.535586 0.961447 0.052 Uiso 1 1 calc R U . . .
C51 C 0.5146(3) -0.11201(18) 0.87007(13) 0.0380(8) Uani 1 1 d . . . . .
C52 C 0.4081(3) -0.13017(19) 0.88673(13) 0.0412(8) Uani 1 1 d . . . . .
H52A H 0.404990 -0.185353 0.896069 0.049 Uiso 1 1 calc R U . . .
H52B H 0.353567 -0.119098 0.858143 0.049 Uiso 1 1 calc R U . . .
H52C H 0.393761 -0.098380 0.917269 0.049 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.7896(18) . ?
Mn1 O2 1.7915(18) . ?
Mn1 N4 2.040(2) . ?
Mn1 N3 2.046(2) . ?
Mn1 N2 2.112(2) . ?
Mn1 N1 2.113(2) . ?
Mn1 Mn2 2.6834(7) . ?
Mn2 O2 1.8476(18) . ?
Mn2 O1 1.8539(18) . ?
Mn2 N5 2.127(2) . ?
Mn2 N6 2.144(2) . ?
Mn2 N7 2.229(2) . ?
Mn2 N8 2.233(2) . ?
Cl1 O5 1.435(2) . ?
Cl1 O6 1.436(2) . ?
Cl1 O4 1.436(2) . ?
Cl1 O3 1.438(2) . ?
Cl2 O9 1.418(3) . ?
Cl2 O7 1.424(2) . ?
Cl2 O8 1.435(2) . ?
Cl2 O10 1.441(3) . ?
Cl3 O14 1.390(3) . ?
Cl3 O13 1.403(3) . ?
Cl3 O11 1.424(2) . ?
Cl3 O12 1.427(3) . ?
N1 C13 1.485(3) . ?
N1 C3 1.488(3) . ?
N1 C1 1.500(3) . ?
N2 C24 1.480(3) . ?
N2 C14 1.486(3) . ?
N2 C2 1.503(3) . ?
N3 C4 1.329(3) . ?
N3 C5 1.373(3) . ?
N4 C15 1.337(3) . ?
N4 C16 1.366(3) . ?
N5 C37 1.484(3) . ?
N5 C27 1.489(3) . ?
N5 C25 1.499(3) . ?
N6 C38 1.478(3) . ?
N6 C48 1.490(3) . ?
N6 C26 1.502(3) . ?
N7 C28 1.324(3) . ?
N7 C29 1.372(3) . ?
N8 C39 1.319(3) . ?
N8 C40 1.372(3) . ?
N9 C49 1.142(4) . ?
N10 C51 1.145(5) . ?
C1 C2 1.509(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.495(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C11 1.421(4) . ?
C5 C6 1.349(4) . ?
C5 H5 0.9500 . ?
C6 C12 1.424(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(4) . ?
C7 C12 1.413(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.360(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.424(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.412(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.499(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C22 1.410(4) . ?
C16 C17 1.363(4) . ?
C16 H16 0.9500 . ?
C17 C23 1.411(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(4) . ?
C18 C23 1.411(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.368(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.423(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.419(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.506(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.506(4) . ?
C27 H4A 0.9900 . ?
C27 H12B 0.9900 . ?
C28 C35 1.417(4) . ?
C29 C30 1.353(4) . ?
C29 H29 0.9500 . ?
C30 C36 1.419(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.362(4) . ?
C31 C36 1.411(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.368(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.413(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.423(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.512(4) . ?
C38 H23B 0.9900 . ?
C38 H27A 0.9900 . ?
C39 C46 1.418(4) . ?
C40 C41 1.355(4) . ?
C40 H40 0.9500 . ?
C41 C47 1.415(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.372(4) . ?
C42 C47 1.411(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.402(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.372(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.418(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.423(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.457(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.446(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

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 86.81(8) . . ?
O1 Mn1 N4 96.28(8) . . ?
O2 Mn1 N4 91.57(8) . . ?
O1 Mn1 N3 92.08(8) . . ?
O2 Mn1 N3 96.72(8) . . ?
N4 Mn1 N3 168.54(9) . . ?
O1 Mn1 N2 95.15(8) . . ?
O2 Mn1 N2 169.34(8) . . ?
N4 Mn1 N2 77.80(8) . . ?
N3 Mn1 N2 93.69(9) . . ?
O1 Mn1 N1 169.55(8) . . ?
O2 Mn1 N1 95.52(8) . . ?
N4 Mn1 N1 93.84(9) . . ?
N3 Mn1 N1 77.54(9) . . ?
N2 Mn1 N1 84.43(9) . . ?
O1 Mn1 Mn2 43.50(6) . . ?
O2 Mn1 Mn2 43.31(6) . . ?
N4 Mn1 Mn2 95.42(6) . . ?
N3 Mn1 Mn2 96.04(6) . . ?
N2 Mn1 Mn2 137.67(6) . . ?
N1 Mn1 Mn2 137.90(6) . . ?
O2 Mn2 O1 83.34(8) . . ?
O2 Mn2 N5 168.08(8) . . ?
O1 Mn2 N5 96.53(8) . . ?
O2 Mn2 N6 97.41(8) . . ?
O1 Mn2 N6 167.50(8) . . ?
N5 Mn2 N6 85.31(9) . . ?
O2 Mn2 N7 93.56(8) . . ?
O1 Mn2 N7 99.54(8) . . ?
N5 Mn2 N7 74.68(8) . . ?
N6 Mn2 N7 92.87(8) . . ?
O2 Mn2 N8 99.12(8) . . ?
O1 Mn2 N8 93.50(8) . . ?
N5 Mn2 N8 92.79(8) . . ?
N6 Mn2 N8 74.04(8) . . ?
N7 Mn2 N8 162.78(8) . . ?
O2 Mn2 Mn1 41.69(5) . . ?
O1 Mn2 Mn1 41.65(5) . . ?
N5 Mn2 Mn1 136.95(6) . . ?
N6 Mn2 Mn1 137.74(6) . . ?
N7 Mn2 Mn1 98.75(6) . . ?
N8 Mn2 Mn1 98.47(6) . . ?
O5 Cl1 O6 109.14(16) . . ?
O5 Cl1 O4 109.45(14) . . ?
O6 Cl1 O4 108.54(15) . . ?
O5 Cl1 O3 110.02(15) . . ?
O6 Cl1 O3 109.93(16) . . ?
O4 Cl1 O3 109.74(14) . . ?
O9 Cl2 O7 108.70(19) . . ?
O9 Cl2 O8 111.6(2) . . ?
O7 Cl2 O8 108.77(15) . . ?
O9 Cl2 O10 108.9(2) . . ?
O7 Cl2 O10 109.04(16) . . ?
O8 Cl2 O10 109.73(15) . . ?
O14 Cl3 O13 108.6(3) . . ?
O14 Cl3 O11 107.5(2) . . ?
O13 Cl3 O11 112.36(18) . . ?
O14 Cl3 O12 106.8(2) . . ?
O13 Cl3 O12 109.7(2) . . ?
O11 Cl3 O12 111.50(17) . . ?
Mn1 O1 Mn2 94.85(8) . . ?
Mn1 O2 Mn2 95.00(8) . . ?
C13 N1 C3 107.5(2) . . ?
C13 N1 C1 110.3(2) . . ?
C3 N1 C1 110.5(2) . . ?
C13 N1 Mn1 117.00(17) . . ?
C3 N1 Mn1 104.92(15) . . ?
C1 N1 Mn1 106.46(16) . . ?
C24 N2 C14 108.0(2) . . ?
C24 N2 C2 110.7(2) . . ?
C14 N2 C2 109.8(2) . . ?
C24 N2 Mn1 116.43(16) . . ?
C14 N2 Mn1 105.50(15) . . ?
C2 N2 Mn1 106.28(15) . . ?
C4 N3 C5 119.9(2) . . ?
C4 N3 Mn1 115.58(18) . . ?
C5 N3 Mn1 124.34(18) . . ?
C15 N4 C16 119.7(2) . . ?
C15 N4 Mn1 116.06(18) . . ?
C16 N4 Mn1 124.17(18) . . ?
C37 N5 C27 107.8(2) . . ?
C37 N5 C25 110.9(2) . . ?
C27 N5 C25 109.0(2) . . ?
C37 N5 Mn2 115.79(17) . . ?
C27 N5 Mn2 108.02(15) . . ?
C25 N5 Mn2 105.06(16) . . ?
C38 N6 C48 108.3(2) . . ?
C38 N6 C26 109.6(2) . . ?
C48 N6 C26 110.4(2) . . ?
C38 N6 Mn2 108.54(15) . . ?
C48 N6 Mn2 115.42(16) . . ?
C26 N6 Mn2 104.47(15) . . ?
C28 N7 C29 119.3(2) . . ?
C28 N7 Mn2 113.28(17) . . ?
C29 N7 Mn2 126.17(18) . . ?
C39 N8 C40 119.3(2) . . ?
C39 N8 Mn2 114.78(17) . . ?
C40 N8 Mn2 125.14(17) . . ?
N1 C1 C2 109.5(2) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 109.7(2) . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 C4 108.9(2) . . ?
N1 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
N1 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N3 C4 C11 121.9(2) . . ?
N3 C4 C3 114.6(2) . . ?
C11 C4 C3 123.5(2) . . ?
C6 C5 N3 121.8(3) . . ?
C6 C5 H5 119.1 . . ?
N3 C5 H5 119.1 . . ?
C5 C6 C12 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C12 C6 H6 119.8 . . ?
C8 C7 C12 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C12 C7 H7 120.2 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C4 118.3(2) . . ?
C12 C11 C10 119.3(3) . . ?
C4 C11 C10 122.4(3) . . ?
C11 C12 C7 119.4(3) . . ?
C11 C12 C6 117.7(3) . . ?
C7 C12 C6 122.8(3) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 108.4(2) . . ?
N2 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
N2 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
N4 C15 C22 122.2(2) . . ?
N4 C15 C14 114.3(2) . . ?
C22 C15 C14 123.4(2) . . ?
C17 C16 N4 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
N4 C16 H16 119.2 . . ?
C16 C17 C23 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C23 C17 H17 119.8 . . ?
C19 C18 C23 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C23 C18 H18 120.0 . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.4(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C15 C22 C23 118.0(2) . . ?
C15 C22 C21 122.3(2) . . ?
C23 C22 C21 119.6(3) . . ?
C18 C23 C17 123.0(3) . . ?
C18 C23 C22 119.0(3) . . ?
C17 C23 C22 117.9(3) . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 110.6(2) . . ?
N5 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
N6 C26 C25 111.0(2) . . ?
N6 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
N6 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
N5 C27 C28 110.8(2) . . ?
N5 C27 H4A 109.5 . . ?
C28 C27 H4A 109.5 . . ?
N5 C27 H12B 109.5 . . ?
C28 C27 H12B 109.5 . . ?
H4A C27 H12B 108.1 . . ?
N7 C28 C35 122.8(2) . . ?
N7 C28 C27 115.2(2) . . ?
C35 C28 C27 121.9(2) . . ?
C30 C29 N7 122.2(3) . . ?
C30 C29 H29 118.9 . . ?
N7 C29 H29 118.9 . . ?
C29 C30 C36 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C36 C30 H30 119.9 . . ?
C32 C31 C36 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C36 C31 H31 119.9 . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C28 123.2(3) . . ?
C34 C35 C36 119.1(3) . . ?
C28 C35 C36 117.6(2) . . ?
C31 C36 C30 123.0(3) . . ?
C31 C36 C35 119.1(3) . . ?
C30 C36 C35 117.8(3) . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 C39 110.7(2) . . ?
N6 C38 H23B 109.5 . . ?
C39 C38 H23B 109.5 . . ?
N6 C38 H27A 109.5 . . ?
C39 C38 H27A 109.5 . . ?
H23B C38 H27A 108.1 . . ?
N8 C39 C46 123.0(2) . . ?
N8 C39 C38 114.5(2) . . ?
C46 C39 C38 122.5(2) . . ?
C41 C40 N8 122.3(2) . . ?
C41 C40 H40 118.9 . . ?
N8 C40 H40 118.9 . . ?
C40 C41 C47 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C47 C41 H41 120.0 . . ?
C43 C42 C47 119.9(3) . . ?
C43 C42 H42 120.1 . . ?
C47 C42 H42 120.1 . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 121.4(3) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 119.4(3) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C39 123.3(3) . . ?
C45 C46 C47 119.2(3) . . ?
C39 C46 C47 117.4(2) . . ?
C42 C47 C41 122.3(3) . . ?
C42 C47 C46 119.6(2) . . ?
C41 C47 C46 118.0(2) . . ?
N6 C48 H48A 109.5 . . ?
N6 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N9 C49 C50 179.4(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N10 C51 C52 177.7(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

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 0.03(8) . . . . ?
N4 Mn1 O1 Mn2 91.26(8) . . . . ?
N3 Mn1 O1 Mn2 -96.59(9) . . . . ?
N2 Mn1 O1 Mn2 169.52(8) . . . . ?
N1 Mn1 O1 Mn2 -103.3(5) . . . . ?
O2 Mn2 O1 Mn1 -0.03(8) . . . . ?
N5 Mn2 O1 Mn1 167.97(8) . . . . ?
N6 Mn2 O1 Mn1 -94.2(4) . . . . ?
N7 Mn2 O1 Mn1 92.48(8) . . . . ?
N8 Mn2 O1 Mn1 -98.81(8) . . . . ?
O1 Mn1 O2 Mn2 -0.03(8) . . . . ?
N4 Mn1 O2 Mn2 -96.23(9) . . . . ?
N3 Mn1 O2 Mn2 91.69(9) . . . . ?
N2 Mn1 O2 Mn2 -101.0(4) . . . . ?
N1 Mn1 O2 Mn2 169.76(8) . . . . ?
O1 Mn2 O2 Mn1 0.03(8) . . . . ?
N5 Mn2 O2 Mn1 -90.0(4) . . . . ?
N6 Mn2 O2 Mn1 167.46(8) . . . . ?
N7 Mn2 O2 Mn1 -99.17(8) . . . . ?
N8 Mn2 O2 Mn1 92.53(8) . . . . ?
C13 N1 C1 C2 87.6(3) . . . . ?
C3 N1 C1 C2 -153.7(2) . . . . ?
Mn1 N1 C1 C2 -40.3(2) . . . . ?
C24 N2 C2 C1 87.1(3) . . . . ?
C14 N2 C2 C1 -153.8(2) . . . . ?
Mn1 N2 C2 C1 -40.2(2) . . . . ?
N1 C1 C2 N2 55.4(3) . . . . ?
C13 N1 C3 C4 -168.6(2) . . . . ?
C1 N1 C3 C4 70.9(3) . . . . ?
Mn1 N1 C3 C4 -43.4(2) . . . . ?
C5 N3 C4 C11 2.5(4) . . . . ?
Mn1 N3 C4 C11 -172.7(2) . . . . ?
C5 N3 C4 C3 -178.8(2) . . . . ?
Mn1 N3 C4 C3 6.0(3) . . . . ?
N1 C3 C4 N3 26.3(3) . . . . ?
N1 C3 C4 C11 -155.0(2) . . . . ?
C4 N3 C5 C6 0.8(4) . . . . ?
Mn1 N3 C5 C6 175.5(2) . . . . ?
N3 C5 C6 C12 -3.2(4) . . . . ?
C12 C7 C8 C9 1.7(4) . . . . ?
C7 C8 C9 C10 -1.6(5) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
N3 C4 C11 C12 -3.2(4) . . . . ?
C3 C4 C11 C12 178.2(2) . . . . ?
N3 C4 C11 C10 174.1(3) . . . . ?
C3 C4 C11 C10 -4.5(4) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C9 C10 C11 C4 -177.1(3) . . . . ?
C4 C11 C12 C7 177.4(2) . . . . ?
C10 C11 C12 C7 0.0(4) . . . . ?
C4 C11 C12 C6 0.8(4) . . . . ?
C10 C11 C12 C6 -176.6(2) . . . . ?
C8 C7 C12 C11 -0.9(4) . . . . ?
C8 C7 C12 C6 175.5(3) . . . . ?
C5 C6 C12 C11 2.3(4) . . . . ?
C5 C6 C12 C7 -174.2(3) . . . . ?
C24 N2 C14 C15 -168.7(2) . . . . ?
C2 N2 C14 C15 70.6(3) . . . . ?
Mn1 N2 C14 C15 -43.5(2) . . . . ?
C16 N4 C15 C22 1.9(4) . . . . ?
Mn1 N4 C15 C22 -175.9(2) . . . . ?
C16 N4 C15 C14 -179.6(2) . . . . ?
Mn1 N4 C15 C14 2.7(3) . . . . ?
N2 C14 C15 N4 28.4(3) . . . . ?
N2 C14 C15 C22 -153.1(2) . . . . ?
C15 N4 C16 C17 0.6(4) . . . . ?
Mn1 N4 C16 C17 178.2(2) . . . . ?
N4 C16 C17 C23 -1.1(4) . . . . ?
C23 C18 C19 C20 1.3(5) . . . . ?
C18 C19 C20 C21 1.3(5) . . . . ?
C19 C20 C21 C22 -2.5(4) . . . . ?
N4 C15 C22 C23 -3.8(4) . . . . ?
C14 C15 C22 C23 177.8(2) . . . . ?
N4 C15 C22 C21 174.7(3) . . . . ?
C14 C15 C22 C21 -3.7(4) . . . . ?
C20 C21 C22 C15 -177.4(3) . . . . ?
C20 C21 C22 C23 1.1(4) . . . . ?
C19 C18 C23 C17 174.0(3) . . . . ?
C19 C18 C23 C22 -2.7(4) . . . . ?
C16 C17 C23 C18 -177.6(3) . . . . ?
C16 C17 C23 C22 -0.8(4) . . . . ?
C15 C22 C23 C18 180.0(3) . . . . ?
C21 C22 C23 C18 1.5(4) . . . . ?
C15 C22 C23 C17 3.1(4) . . . . ?
C21 C22 C23 C17 -175.4(3) . . . . ?
C37 N5 C25 C26 85.3(3) . . . . ?
C27 N5 C25 C26 -156.1(2) . . . . ?
Mn2 N5 C25 C26 -40.5(2) . . . . ?
C38 N6 C26 C25 -155.6(2) . . . . ?
C48 N6 C26 C25 85.2(3) . . . . ?
Mn2 N6 C26 C25 -39.4(2) . . . . ?
N5 C25 C26 N6 56.4(3) . . . . ?
C37 N5 C27 C28 -168.2(2) . . . . ?
C25 N5 C27 C28 71.3(3) . . . . ?
Mn2 N5 C27 C28 -42.4(2) . . . . ?
C29 N7 C28 C35 2.9(4) . . . . ?
Mn2 N7 C28 C35 -165.1(2) . . . . ?
C29 N7 C28 C27 -179.9(2) . . . . ?
Mn2 N7 C28 C27 12.1(3) . . . . ?
N5 C27 C28 N7 19.7(3) . . . . ?
N5 C27 C28 C35 -163.1(2) . . . . ?
C28 N7 C29 C30 -0.7(4) . . . . ?
Mn2 N7 C29 C30 165.6(2) . . . . ?
N7 C29 C30 C36 -2.1(4) . . . . ?
C36 C31 C32 C33 1.7(4) . . . . ?
C31 C32 C33 C34 0.0(5) . . . . ?
C32 C33 C34 C35 -1.6(4) . . . . ?
C33 C34 C35 C28 -174.7(3) . . . . ?
C33 C34 C35 C36 1.6(4) . . . . ?
N7 C28 C35 C34 174.1(3) . . . . ?
C27 C28 C35 C34 -2.9(4) . . . . ?
N7 C28 C35 C36 -2.2(4) . . . . ?
C27 C28 C35 C36 -179.2(2) . . . . ?
C32 C31 C36 C30 175.3(3) . . . . ?
C32 C31 C36 C35 -1.7(4) . . . . ?
C29 C30 C36 C31 -174.4(3) . . . . ?
C29 C30 C36 C35 2.7(4) . . . . ?
C34 C35 C36 C31 0.1(4) . . . . ?
C28 C35 C36 C31 176.5(2) . . . . ?
C34 C35 C36 C30 -177.1(2) . . . . ?
C28 C35 C36 C30 -0.7(4) . . . . ?
C48 N6 C38 C39 -169.2(2) . . . . ?
C26 N6 C38 C39 70.3(3) . . . . ?
Mn2 N6 C38 C39 -43.2(2) . . . . ?
C40 N8 C39 C46 1.9(4) . . . . ?
Mn2 N8 C39 C46 -168.3(2) . . . . ?
C40 N8 C39 C38 178.9(2) . . . . ?
Mn2 N8 C39 C38 8.7(3) . . . . ?
N6 C38 C39 N8 22.7(3) . . . . ?
N6 C38 C39 C46 -160.4(2) . . . . ?
C39 N8 C40 C41 -1.6(4) . . . . ?
Mn2 N8 C40 C41 167.5(2) . . . . ?
N8 C40 C41 C47 -0.7(4) . . . . ?
C47 C42 C43 C44 0.7(5) . . . . ?
C42 C43 C44 C45 -0.9(5) . . . . ?
C43 C44 C45 C46 0.0(5) . . . . ?
C44 C45 C46 C39 -176.6(3) . . . . ?
C44 C45 C46 C47 1.2(4) . . . . ?
N8 C39 C46 C45 177.7(3) . . . . ?
C38 C39 C46 C45 1.0(4) . . . . ?
N8 C39 C46 C47 -0.1(4) . . . . ?
C38 C39 C46 C47 -176.7(2) . . . . ?
C43 C42 C47 C41 179.0(3) . . . . ?
C43 C42 C47 C46 0.5(4) . . . . ?
C40 C41 C47 C42 -176.0(3) . . . . ?
C40 C41 C47 C46 2.5(4) . . . . ?
C45 C46 C47 C42 -1.5(4) . . . . ?
C39 C46 C47 C42 176.4(2) . . . . ?
C45 C46 C47 C41 180.0(3) . . . . ?
C39 C46 C47 C41 -2.1(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BQxDMDACH-Mn(ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2056943'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H39 Cl Mn N7 O6'
_chemical_formula_moiety         'C30 H39 Cl Mn N7 O6'
_chemical_formula_weight         684.07
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.601(4)
_cell_length_b                   35.692(18)
_cell_length_c                   10.382(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.789(4)
_cell_angle_gamma                90.0000
_cell_volume                     3165(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7831
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.55
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432.00
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.967

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            30798
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         3.019
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7244
_reflns_number_gt                6263
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1257
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7244
_refine_ls_number_parameters     420
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0558P)²+3.0757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
O O 0.0106 0.0060
;
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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.52924(4) 0.15874(2) 0.10595(3) 0.02233(10) Uani 1 1 d . . . . .
Cl1 Cl 0.19788(8) 0.07876(2) 0.49459(6) 0.03893(16) Uani 1 1 d . . . . .
O1 O 0.38048(18) 0.18338(4) -0.00439(14) 0.0263(3) Uani 1 1 d . . . . .
O2 O 0.66661(19) 0.19817(4) 0.14272(16) 0.0277(3) Uani 1 1 d . . . . .
O3 O 0.1486(5) 0.11482(8) 0.4539(3) 0.0977(11) Uani 1 1 d . . . . .
O4 O 0.2065(3) 0.07350(8) 0.6308(2) 0.0661(7) Uani 1 1 d . . . . .
O5 O 0.3526(6) 0.0770(3) 0.4704(5) 0.180(4) Uani 0.8 1 d . . P . .
O6 O 0.0649(10) 0.0577(2) 0.4512(6) 0.180(4) Uani 0.8 1 d . . P . .
O7 O 0.206(2) 0.0520(2) 0.4051(11) 0.158(7) Uani 0.4 1 d . . P . .
N1 N 0.6658(2) 0.12568(5) 0.24715(18) 0.0275(4) Uani 1 1 d . . . . .
N2 N 0.4099(2) 0.10689(5) 0.06314(18) 0.0259(4) Uani 1 1 d . . . . .
N3 N 0.4211(2) 0.17140(5) 0.30024(17) 0.0258(4) Uani 1 1 d . . . . .
N4 N 0.3738(3) 0.18879(6) 0.5578(2) 0.0383(5) Uani 1 1 d . . . . .
N5 N 0.6366(2) 0.13437(5) -0.07652(18) 0.0252(4) Uani 1 1 d . . . . .
N6 N 0.6965(3) 0.09887(6) -0.30816(19) 0.0322(4) Uani 1 1 d . . . . .
N7 N 0.8595(4) 0.04537(9) -0.0292(3) 0.0718(9) Uani 1 1 d . . . . .
C1 C 0.5840(3) 0.08857(6) 0.2610(2) 0.0312(5) Uani 1 1 d . . . . .
H1 H 0.497188 0.092993 0.315341 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5102(3) 0.07582(6) 0.1274(2) 0.0303(5) Uani 1 1 d . . . . .
H2 H 0.597135 0.071127 0.073474 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4231(4) 0.03876(7) 0.1382(3) 0.0424(7) Uani 1 1 d . . . . .
H3A H 0.335593 0.042462 0.190854 0.051 Uiso 1 1 calc R U . . .
H3B H 0.378565 0.030327 0.050657 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5341(5) 0.00894(8) 0.2010(3) 0.0559(9) Uani 1 1 d . . . . .
H4A H 0.619087 0.004488 0.146297 0.067 Uiso 1 1 calc R U . . .
H4B H 0.476444 -0.014862 0.207398 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6045(5) 0.02129(8) 0.3360(3) 0.0557(9) Uani 1 1 d . . . . .
H5A H 0.520191 0.024213 0.392417 0.067 Uiso 1 1 calc R U . . .
H5B H 0.677994 0.001891 0.374645 0.067 Uiso 1 1 calc R U . . .
C6 C 0.6909(4) 0.05830(8) 0.3284(3) 0.0442(7) Uani 1 1 d . . . . .
H6A H 0.782171 0.054587 0.279921 0.053 Uiso 1 1 calc R U . . .
H6B H 0.730368 0.066738 0.417111 0.053 Uiso 1 1 calc R U . . .
C7 C 0.6785(3) 0.14610(7) 0.3733(2) 0.0335(5) Uani 1 1 d . . . . .
H7A H 0.758581 0.166018 0.373075 0.040 Uiso 1 1 calc R U . . .
H7B H 0.713928 0.128441 0.444329 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5262(3) 0.16339(6) 0.3991(2) 0.0292(5) Uani 1 1 d . . . . .
C9 C 0.5007(3) 0.17250(7) 0.5280(2) 0.0366(6) Uani 1 1 d . . . . .
H9 H 0.580204 0.166418 0.596265 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1232(3) 0.21491(7) 0.4820(3) 0.0383(6) Uani 1 1 d . . . . .
H10 H 0.105958 0.220239 0.568805 0.046 Uiso 1 1 calc R U . . .
C11 C 0.0128(3) 0.22436(7) 0.3822(3) 0.0373(6) Uani 1 1 d . . . . .
H11 H -0.082103 0.235785 0.400028 0.045 Uiso 1 1 calc R U . . .
C12 C 0.0381(3) 0.21734(7) 0.2527(3) 0.0344(5) Uani 1 1 d . . . . .
H12 H -0.038880 0.224603 0.184013 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1730(3) 0.20009(7) 0.2250(2) 0.0298(5) Uani 1 1 d . . . . .
H13 H 0.189465 0.195530 0.137493 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2866(3) 0.18922(6) 0.3266(2) 0.0258(5) Uani 1 1 d . . . . .
C15 C 0.2632(3) 0.19720(6) 0.4566(2) 0.0299(5) Uani 1 1 d . . . . .
C16 C 0.8271(3) 0.12118(8) 0.2102(3) 0.0351(5) Uani 1 1 d . . . . .
H16A H 0.824447 0.104153 0.135870 0.042 Uiso 1 1 calc R U . . .
H16B H 0.895745 0.110783 0.283564 0.042 Uiso 1 1 calc R U . . .
H16C H 0.867246 0.145642 0.186707 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3904(3) 0.10178(7) -0.0796(2) 0.0309(5) Uani 1 1 d . . . . .
H17A H 0.306908 0.118715 -0.119097 0.037 Uiso 1 1 calc R U . . .
H17B H 0.357309 0.075694 -0.100406 0.037 Uiso 1 1 calc R U . . .
C18 C 0.5389(3) 0.10980(6) -0.1368(2) 0.0257(5) Uani 1 1 d . . . . .
C19 C 0.5693(3) 0.09243(7) -0.2542(2) 0.0304(5) Uani 1 1 d . . . . .
H19 H 0.494108 0.075439 -0.295296 0.037 Uiso 1 1 calc R U . . .
C20 C 0.9392(3) 0.13218(8) -0.3018(2) 0.0368(6) Uani 1 1 d . . . . .
H20 H 0.961380 0.119564 -0.378105 0.044 Uiso 1 1 calc R U . . .
C21 C 1.0416(3) 0.15800(8) -0.2449(3) 0.0381(6) Uani 1 1 d . . . . .
H21 H 1.135937 0.163003 -0.280997 0.046 Uiso 1 1 calc R U . . .
C22 C 1.0092(3) 0.17732(8) -0.1333(3) 0.0362(6) Uani 1 1 d . . . . .
H22 H 1.080924 0.195617 -0.095734 0.043 Uiso 1 1 calc R U . . .
C23 C 0.8748(3) 0.17009(7) -0.0775(2) 0.0310(5) Uani 1 1 d . . . . .
H23 H 0.853345 0.183443 -0.002480 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7696(3) 0.14273(6) -0.1328(2) 0.0256(5) Uani 1 1 d . . . . .
C25 C 0.8000(3) 0.12412(7) -0.2476(2) 0.0292(5) Uani 1 1 d . . . . .
C26 C 0.2507(3) 0.10834(7) 0.1064(3) 0.0338(5) Uani 1 1 d . . . . .
H26A H 0.197289 0.131271 0.073595 0.041 Uiso 1 1 calc R U . . .
H26B H 0.260173 0.108227 0.201439 0.041 Uiso 1 1 calc R U . . .
H26C H 0.190104 0.086467 0.072755 0.041 Uiso 1 1 calc R U . . .
C27 C 0.4177(3) 0.20691(8) -0.1052(2) 0.0354(6) Uani 1 1 d . . . . .
H27A H 0.428379 0.191835 -0.182585 0.043 Uiso 1 1 calc R U . . .
H27B H 0.516628 0.219871 -0.078025 0.043 Uiso 1 1 calc R U . . .
H27C H 0.334129 0.225399 -0.125222 0.043 Uiso 1 1 calc R U . . .
C28 C 0.6201(3) 0.23434(7) 0.1749(3) 0.0439(7) Uani 1 1 d . . . . .
H28A H 0.636109 0.237491 0.269291 0.053 Uiso 1 1 calc R U . . .
H28B H 0.509049 0.237868 0.143567 0.053 Uiso 1 1 calc R U . . .
H28C H 0.682647 0.252910 0.134263 0.053 Uiso 1 1 calc R U . . .
C29 C 0.8991(4) 0.03325(9) -0.1198(3) 0.0500(7) Uani 1 1 d . . . . .
C30 C 0.9480(5) 0.01790(11) -0.2377(4) 0.0692(11) Uani 1 1 d . . . . .
H30A H 1.023937 0.034823 -0.270618 0.083 Uiso 1 1 calc R U . . .
H30B H 0.856710 0.015142 -0.303033 0.083 Uiso 1 1 calc R U . . .
H30C H 0.996590 -0.006664 -0.219343 0.083 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.8374(17) . ?
Mn1 O2 1.8481(18) . ?
Mn1 N1 2.125(2) . ?
Mn1 N2 2.137(2) . ?
Mn1 N3 2.363(2) . ?
Mn1 N5 2.369(2) . ?
Cl1 O7 1.341(7) . ?
Cl1 O5 1.385(4) . ?
Cl1 O6 1.398(5) . ?
Cl1 O3 1.405(3) . ?
Cl1 O4 1.420(2) . ?
O1 C27 1.408(3) . ?
O2 C28 1.404(3) . ?
O5 O7 1.626(15) . ?
O6 O7 1.373(14) . ?
N1 C16 1.491(3) . ?
N1 C7 1.492(3) . ?
N1 C1 1.515(3) . ?
N2 C17 1.483(3) . ?
N2 C26 1.491(3) . ?
N2 C2 1.511(3) . ?
N3 C8 1.317(3) . ?
N3 C14 1.376(3) . ?
N4 C9 1.306(4) . ?
N4 C15 1.365(3) . ?
N5 C18 1.320(3) . ?
N5 C24 1.378(3) . ?
N6 C19 1.307(3) . ?
N6 C25 1.367(3) . ?
N7 C29 1.124(4) . ?
C1 C2 1.525(4) . ?
C1 C6 1.533(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.531(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.524(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.525(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.523(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.500(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.419(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.363(4) . ?
C10 C15 1.412(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.416(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.498(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.419(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.361(4) . ?
C20 C25 1.411(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.405(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.415(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.449(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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 98.36(8) . . ?
O1 Mn1 N1 169.56(7) . . ?
O2 Mn1 N1 89.56(8) . . ?
O1 Mn1 N2 90.16(8) . . ?
O2 Mn1 N2 169.08(7) . . ?
N1 Mn1 N2 82.85(8) . . ?
O1 Mn1 N3 97.20(8) . . ?
O2 Mn1 N3 89.12(7) . . ?
N1 Mn1 N3 76.03(8) . . ?
N2 Mn1 N3 96.62(7) . . ?
O1 Mn1 N5 89.18(8) . . ?
O2 Mn1 N5 98.31(7) . . ?
N1 Mn1 N5 96.42(8) . . ?
N2 Mn1 N5 74.86(7) . . ?
N3 Mn1 N5 169.43(7) . . ?
O7 Cl1 O5 73.2(7) . . ?
O7 Cl1 O6 60.1(7) . . ?
O5 Cl1 O6 133.2(5) . . ?
O7 Cl1 O3 118.9(6) . . ?
O5 Cl1 O3 104.4(4) . . ?
O6 Cl1 O3 100.9(4) . . ?
O7 Cl1 O4 126.5(5) . . ?
O5 Cl1 O4 103.7(2) . . ?
O6 Cl1 O4 101.2(3) . . ?
O3 Cl1 O4 113.53(17) . . ?
C27 O1 Mn1 123.09(15) . . ?
C28 O2 Mn1 123.80(16) . . ?
Cl1 O5 O7 52.2(4) . . ?
O7 O6 Cl1 57.9(5) . . ?
Cl1 O7 O6 62.0(4) . . ?
Cl1 O7 O5 54.6(5) . . ?
O6 O7 O5 116.5(5) . . ?
C16 N1 C7 107.8(2) . . ?
C16 N1 C1 112.77(19) . . ?
C7 N1 C1 109.28(18) . . ?
C16 N1 Mn1 109.73(14) . . ?
C7 N1 Mn1 108.17(14) . . ?
C1 N1 Mn1 109.02(15) . . ?
C17 N2 C26 107.84(19) . . ?
C17 N2 C2 110.01(18) . . ?
C26 N2 C2 112.87(18) . . ?
C17 N2 Mn1 108.00(13) . . ?
C26 N2 Mn1 110.05(14) . . ?
C2 N2 Mn1 107.96(15) . . ?
C8 N3 C14 117.49(19) . . ?
C8 N3 Mn1 108.69(16) . . ?
C14 N3 Mn1 133.12(15) . . ?
C9 N4 C15 116.2(2) . . ?
C18 N5 C24 117.17(19) . . ?
C18 N5 Mn1 109.67(15) . . ?
C24 N5 Mn1 132.98(15) . . ?
C19 N6 C25 116.8(2) . . ?
N1 C1 C2 108.82(18) . . ?
N1 C1 C6 113.5(2) . . ?
C2 C1 C6 111.6(2) . . ?
N1 C1 H1 107.6 . . ?
C2 C1 H1 107.6 . . ?
C6 C1 H1 107.6 . . ?
N2 C2 C1 109.71(18) . . ?
N2 C2 C3 114.0(2) . . ?
C1 C2 C3 110.3(2) . . ?
N2 C2 H2 107.5 . . ?
C1 C2 H2 107.5 . . ?
C3 C2 H2 107.5 . . ?
C4 C3 C2 110.3(3) . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 C5 110.6(2) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 110.3(2) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C1 111.4(3) . . ?
C5 C6 H6A 109.3 . . ?
C1 C6 H6A 109.3 . . ?
C5 C6 H6B 109.4 . . ?
C1 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N1 C7 C8 112.5(2) . . ?
N1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N3 C8 C9 121.1(2) . . ?
N3 C8 C7 118.9(2) . . ?
C9 C8 C7 119.9(2) . . ?
N4 C9 C8 123.5(2) . . ?
N4 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C11 C10 C15 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C15 C10 H10 119.9 . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.7(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
N3 C14 C13 120.3(2) . . ?
N3 C14 C15 120.0(2) . . ?
C13 C14 C15 119.7(2) . . ?
N4 C15 C10 119.1(2) . . ?
N4 C15 C14 121.7(2) . . ?
C10 C15 C14 119.2(2) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 111.84(19) . . ?
N2 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N5 C18 C19 121.7(2) . . ?
N5 C18 C17 117.6(2) . . ?
C19 C18 C17 120.6(2) . . ?
N6 C19 C18 122.7(2) . . ?
N6 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C21 C20 C25 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C25 C20 H20 120.0 . . ?
C20 C21 C22 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.3(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
N5 C24 C23 120.2(2) . . ?
N5 C24 C25 120.1(2) . . ?
C23 C24 C25 119.7(2) . . ?
N6 C25 C20 119.2(2) . . ?
N6 C25 C24 121.5(2) . . ?
C20 C25 C24 119.3(2) . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N7 C29 C30 179.1(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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 C27 45.97(19) . . . . ?
N1 Mn1 O1 C27 -175.0(4) . . . . ?
N2 Mn1 O1 C27 -127.17(18) . . . . ?
N3 Mn1 O1 C27 136.14(18) . . . . ?
N5 Mn1 O1 C27 -52.31(18) . . . . ?
O1 Mn1 O2 C28 46.1(2) . . . . ?
N1 Mn1 O2 C28 -127.1(2) . . . . ?
N2 Mn1 O2 C28 -172.9(4) . . . . ?
N3 Mn1 O2 C28 -51.0(2) . . . . ?
N5 Mn1 O2 C28 136.5(2) . . . . ?
O6 Cl1 O5 O7 4.3(8) . . . . ?
O3 Cl1 O5 O7 -116.4(6) . . . . ?
O4 Cl1 O5 O7 124.5(6) . . . . ?
O5 Cl1 O6 O7 -4.7(9) . . . . ?
O3 Cl1 O6 O7 117.2(7) . . . . ?
O4 Cl1 O6 O7 -125.8(7) . . . . ?
O5 Cl1 O7 O6 176.4(7) . . . . ?
O3 Cl1 O7 O6 -86.1(5) . . . . ?
O4 Cl1 O7 O6 81.6(9) . . . . ?
O6 Cl1 O7 O5 -176.4(7) . . . . ?
O3 Cl1 O7 O5 97.5(7) . . . . ?
O4 Cl1 O7 O5 -94.8(5) . . . . ?
Cl1 O6 O7 O5 3.3(6) . . . . ?
Cl1 O5 O7 O6 -3.6(7) . . . . ?
C16 N1 C1 C2 -84.0(2) . . . . ?
C7 N1 C1 C2 156.18(19) . . . . ?
Mn1 N1 C1 C2 38.1(2) . . . . ?
C16 N1 C1 C6 40.9(3) . . . . ?
C7 N1 C1 C6 -78.9(2) . . . . ?
Mn1 N1 C1 C6 163.02(16) . . . . ?
C17 N2 C2 C1 157.28(19) . . . . ?
C26 N2 C2 C1 -82.2(2) . . . . ?
Mn1 N2 C2 C1 39.6(2) . . . . ?
C17 N2 C2 C3 -78.5(2) . . . . ?
C26 N2 C2 C3 42.0(3) . . . . ?
Mn1 N2 C2 C3 163.89(16) . . . . ?
N1 C1 C2 N2 -52.3(2) . . . . ?
C6 C1 C2 N2 -178.3(2) . . . . ?
N1 C1 C2 C3 -178.7(2) . . . . ?
C6 C1 C2 C3 55.3(3) . . . . ?
N2 C2 C3 C4 178.6(2) . . . . ?
C1 C2 C3 C4 -57.4(3) . . . . ?
C2 C3 C4 C5 59.2(3) . . . . ?
C3 C4 C5 C6 -58.0(4) . . . . ?
C4 C5 C6 C1 55.6(3) . . . . ?
N1 C1 C6 C5 -178.2(2) . . . . ?
C2 C1 C6 C5 -54.8(3) . . . . ?
C16 N1 C7 C8 161.0(2) . . . . ?
C1 N1 C7 C8 -76.1(2) . . . . ?
Mn1 N1 C7 C8 42.4(2) . . . . ?
C14 N3 C8 C9 0.6(3) . . . . ?
Mn1 N3 C8 C9 172.28(19) . . . . ?
C14 N3 C8 C7 -176.3(2) . . . . ?
Mn1 N3 C8 C7 -4.6(3) . . . . ?
N1 C7 C8 N3 -24.4(3) . . . . ?
N1 C7 C8 C9 158.6(2) . . . . ?
C15 N4 C9 C8 -0.4(4) . . . . ?
N3 C8 C9 N4 0.6(4) . . . . ?
C7 C8 C9 N4 177.5(2) . . . . ?
C15 C10 C11 C12 -1.3(4) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C8 N3 C14 C13 177.1(2) . . . . ?
Mn1 N3 C14 C13 7.9(3) . . . . ?
C8 N3 C14 C15 -2.0(3) . . . . ?
Mn1 N3 C14 C15 -171.13(16) . . . . ?
C12 C13 C14 N3 179.0(2) . . . . ?
C12 C13 C14 C15 -2.0(3) . . . . ?
C9 N4 C15 C10 -179.9(2) . . . . ?
C9 N4 C15 C14 -1.1(4) . . . . ?
C11 C10 C15 N4 178.4(2) . . . . ?
C11 C10 C15 C14 -0.4(4) . . . . ?
N3 C14 C15 N4 2.3(3) . . . . ?
C13 C14 C15 N4 -176.8(2) . . . . ?
N3 C14 C15 C10 -178.9(2) . . . . ?
C13 C14 C15 C10 2.1(3) . . . . ?
C26 N2 C17 C18 165.29(19) . . . . ?
C2 N2 C17 C18 -71.2(2) . . . . ?
Mn1 N2 C17 C18 46.4(2) . . . . ?
C24 N5 C18 C19 0.4(3) . . . . ?
Mn1 N5 C18 C19 176.13(18) . . . . ?
C24 N5 C18 C17 -177.3(2) . . . . ?
Mn1 N5 C18 C17 -1.6(2) . . . . ?
N2 C17 C18 N5 -29.1(3) . . . . ?
N2 C17 C18 C19 153.1(2) . . . . ?
C25 N6 C19 C18 -1.4(3) . . . . ?
N5 C18 C19 N6 1.7(4) . . . . ?
C17 C18 C19 N6 179.4(2) . . . . ?
C25 C20 C21 C22 -1.0(4) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C18 N5 C24 C23 176.7(2) . . . . ?
Mn1 N5 C24 C23 2.2(3) . . . . ?
C18 N5 C24 C25 -2.5(3) . . . . ?
Mn1 N5 C24 C25 -177.04(16) . . . . ?
C22 C23 C24 N5 178.3(2) . . . . ?
C22 C23 C24 C25 -2.5(3) . . . . ?
C19 N6 C25 C20 -179.9(2) . . . . ?
C19 N6 C25 C24 -0.8(3) . . . . ?
C21 C20 C25 N6 178.2(2) . . . . ?
C21 C20 C25 C24 -0.9(4) . . . . ?
N5 C24 C25 N6 2.9(3) . . . . ?
C23 C24 C25 N6 -176.4(2) . . . . ?
N5 C24 C25 C20 -178.1(2) . . . . ?
C23 C24 C25 C20 2.7(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-isoTQA-Mn(ClO4)2-mono
_database_code_depnum_ccdc_archive 'CCDC 2056935'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H33 Cl2 Mn N7 O8'
_chemical_formula_moiety         'C36 H33 Cl2 Mn N7 O8'
_chemical_formula_weight         817.54
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.156(5)
_cell_length_b                   12.543(5)
_cell_length_c                   14.590(6)
_cell_angle_alpha                104.912(3)
_cell_angle_beta                 109.608(4)
_cell_angle_gamma                106.407(2)
_cell_volume                     1851.3(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5042
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.46
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             842.00
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_T_max  0.894

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            14482
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_min         3.021
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8079
_reflns_number_gt                6522
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1586
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8079
_refine_ls_number_parameters     490
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0793P)²+1.7810P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
O O 0.0106 0.0060
;
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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.72689(4) 0.65952(4) 0.35515(3) 0.02704(14) Uani 1 1 d . . . . .
Cl1 Cl 0.24129(8) 0.67501(8) 0.00144(7) 0.0385(2) Uani 1 1 d . . . . .
Cl2 Cl 0.69341(9) 1.18939(8) 0.43952(8) 0.0452(2) Uani 1 1 d . . . . .
O1 O 0.1806(3) 0.6479(3) 0.0658(3) 0.0651(9) Uani 1 1 d . . . . .
O2 O 0.1667(3) 0.5924(4) -0.1064(3) 0.0861(12) Uani 1 1 d . . . . .
O3 O 0.3612(3) 0.6666(3) 0.0360(2) 0.0647(9) Uani 1 1 d . . . . .
O4 O 0.2490(5) 0.7896(3) 0.0047(3) 0.0992(15) Uani 1 1 d . . . . .
O5 O 0.5871(3) 1.1101(3) 0.3390(3) 0.0741(10) Uani 1 1 d . . . . .
O6 O 0.7642(4) 1.1277(3) 0.4813(3) 0.1026(15) Uani 1 1 d . . . . .
O7 O 0.7715(5) 1.2871(4) 0.4321(4) 0.1205(19) Uani 1 1 d . . . . .
O8 O 0.6461(5) 1.2329(7) 0.5097(4) 0.163(3) Uani 1 1 d . . . . .
N1 N 0.5886(2) 0.7570(2) 0.33794(18) 0.0248(5) Uani 1 1 d . . . . .
N2 N 0.8275(2) 0.8480(2) 0.4877(2) 0.0283(5) Uani 1 1 d . . . . .
N3 N 0.5485(2) 0.5524(2) 0.3702(2) 0.0285(5) Uani 1 1 d . . . . .
N4 N 0.6568(3) 0.6692(2) 0.1910(2) 0.0308(6) Uani 1 1 d . . . . .
N5 N 0.8416(3) 0.6175(3) 0.4957(2) 0.0395(7) Uani 1 1 d . . . . .
N6 N 0.6866(3) 0.4641(3) 0.2632(2) 0.0395(7) Uani 1 1 d . . . . .
N7 N 1.0871(3) 1.3016(3) 0.6658(2) 0.0384(6) Uani 1 1 d . . . . .
C1 C 0.6114(3) 0.8312(3) 0.4443(2) 0.0263(6) Uani 1 1 d . . . . .
H1A H 0.559333 0.780928 0.469455 0.032 Uiso 1 1 calc R U . . .
H1B H 0.583889 0.897731 0.440708 0.032 Uiso 1 1 calc R U . . .
C2 C 0.7500(3) 0.8830(3) 0.5216(2) 0.0256(6) Uani 1 1 d . . . . .
C3 C 0.9551(3) 0.8950(3) 0.5554(3) 0.0360(7) Uani 1 1 d . . . . .
H3 H 1.011267 0.873018 0.530114 0.043 Uiso 1 1 calc R U . . .
C4 C 1.0037(3) 0.9719(3) 0.6576(3) 0.0367(7) Uani 1 1 d . . . . .
H4 H 1.092645 1.003170 0.701984 0.044 Uiso 1 1 calc R U . . .
C5 C 0.9641(4) 1.0754(3) 0.8060(3) 0.0424(8) Uani 1 1 d . . . . .
H5 H 1.051622 1.106048 0.854353 0.051 Uiso 1 1 calc R U . . .
C6 C 0.8798(4) 1.0991(3) 0.8415(3) 0.0448(9) Uani 1 1 d . . . . .
H6 H 0.908776 1.145022 0.914210 0.054 Uiso 1 1 calc R U . . .
C7 C 0.7512(4) 1.0564(3) 0.7718(3) 0.0412(8) Uani 1 1 d . . . . .
H7 H 0.693659 1.074014 0.797618 0.049 Uiso 1 1 calc R U . . .
C8 C 0.7067(3) 0.9895(3) 0.6666(2) 0.0329(7) Uani 1 1 d . . . . .
H8 H 0.619158 0.961798 0.619664 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7927(3) 0.9617(3) 0.6280(2) 0.0284(6) Uani 1 1 d . . . . .
C10 C 0.9232(3) 1.0055(3) 0.6981(2) 0.0329(7) Uani 1 1 d . . . . .
C11 C 0.4571(3) 0.6646(3) 0.2789(2) 0.0278(6) Uani 1 1 d . . . . .
H11A H 0.432308 0.639232 0.202188 0.033 Uiso 1 1 calc R U . . .
H11B H 0.398562 0.699449 0.294234 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4435(3) 0.5558(3) 0.3077(2) 0.0254(6) Uani 1 1 d . . . . .
C13 C 0.5383(3) 0.4537(3) 0.3968(3) 0.0344(7) Uani 1 1 d . . . . .
H13 H 0.614241 0.451903 0.442300 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4265(3) 0.3592(3) 0.3619(3) 0.0355(7) Uani 1 1 d . . . . .
H14 H 0.424521 0.294210 0.384241 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1925(4) 0.2591(3) 0.2456(3) 0.0417(8) Uani 1 1 d . . . . .
H15 H 0.185348 0.192347 0.266016 0.050 Uiso 1 1 calc R U . . .
C16 C 0.0870(3) 0.2594(3) 0.1719(3) 0.0440(8) Uani 1 1 d . . . . .
H16 H 0.007034 0.192478 0.141087 0.053 Uiso 1 1 calc R U . . .
C17 C 0.0965(3) 0.3576(3) 0.1417(3) 0.0407(8) Uani 1 1 d . . . . .
H17 H 0.023068 0.355467 0.089128 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2098(3) 0.4568(3) 0.1866(3) 0.0323(7) Uani 1 1 d . . . . .
H18 H 0.214238 0.523814 0.166807 0.039 Uiso 1 1 calc R U . . .
C19 C 0.3201(3) 0.4585(3) 0.2629(2) 0.0276(6) Uani 1 1 d . . . . .
C20 C 0.3122(3) 0.3583(3) 0.2914(2) 0.0325(7) Uani 1 1 d . . . . .
C21 C 0.6161(3) 0.8335(2) 0.2799(2) 0.0255(6) Uani 1 1 d . . . . .
H21A H 0.690904 0.910154 0.329363 0.031 Uiso 1 1 calc R U . . .
H21B H 0.542023 0.853078 0.249583 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6431(3) 0.7701(3) 0.1926(2) 0.0256(6) Uani 1 1 d . . . . .
C23 C 0.6744(3) 0.6042(3) 0.1104(3) 0.0371(7) Uani 1 1 d . . . . .
H23 H 0.679468 0.529470 0.108295 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6851(3) 0.6417(3) 0.0332(3) 0.0380(7) Uani 1 1 d . . . . .
H24 H 0.696122 0.593384 -0.022002 0.046 Uiso 1 1 calc R U . . .
C25 C 0.7009(4) 0.8024(3) -0.0365(3) 0.0443(8) Uani 1 1 d . . . . .
H25 H 0.715447 0.758232 -0.091472 0.053 Uiso 1 1 calc R U . . .
C26 C 0.7007(4) 0.9130(4) -0.0275(3) 0.0541(10) Uani 1 1 d . . . . .
H26 H 0.717614 0.946856 -0.075123 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6758(4) 0.9774(3) 0.0514(3) 0.0499(10) Uani 1 1 d . . . . .
H27 H 0.674923 1.054116 0.056133 0.060 Uiso 1 1 calc R U . . .
C28 C 0.6527(3) 0.9315(3) 0.1218(3) 0.0365(7) Uani 1 1 d . . . . .
H28 H 0.633940 0.975362 0.173849 0.044 Uiso 1 1 calc R U . . .
C29 C 0.6566(3) 0.8194(3) 0.1171(2) 0.0272(6) Uani 1 1 d . . . . .
C30 C 0.6795(3) 0.7532(3) 0.0358(2) 0.0313(6) Uani 1 1 d . . . . .
C31 C 0.9105(3) 0.5971(3) 0.5555(3) 0.0370(7) Uani 1 1 d . . . . .
C32 C 1.0009(4) 0.5697(5) 0.6303(3) 0.0600(11) Uani 1 1 d . . . . .
H32A H 1.084473 0.601139 0.630455 0.072 Uiso 1 1 calc R U . . .
H32B H 0.970369 0.482036 0.609639 0.072 Uiso 1 1 calc R U . . .
H32C H 1.008636 0.607316 0.701254 0.072 Uiso 1 1 calc R U . . .
C33 C 0.6615(4) 0.3653(3) 0.2244(3) 0.0389(7) Uani 1 1 d . . . . .
C34 C 0.6301(5) 0.2380(3) 0.1753(3) 0.0535(10) Uani 1 1 d . . . . .
H34A H 0.708917 0.224661 0.191733 0.064 Uiso 1 1 calc R U . . .
H34B H 0.582255 0.210229 0.098619 0.064 Uiso 1 1 calc R U . . .
H34C H 0.577844 0.192802 0.202391 0.064 Uiso 1 1 calc R U . . .
C35 C 1.0154(3) 1.3112(3) 0.6973(3) 0.0367(7) Uani 1 1 d . . . . .
C36 C 0.9245(4) 1.3255(4) 0.7376(4) 0.0499(10) Uani 1 1 d . . . . .
H36A H 0.969243 1.368590 0.814544 0.060 Uiso 1 1 calc R U . . .
H36B H 0.860450 1.245911 0.719497 0.060 Uiso 1 1 calc R U . . .
H36C H 0.882194 1.371803 0.706011 0.060 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N6 2.288(3) . ?
Mn1 N2 2.291(3) . ?
Mn1 N4 2.306(3) . ?
Mn1 N7 2.315(3) 2_776 ?
Mn1 N3 2.320(3) . ?
Mn1 N1 2.328(2) . ?
Mn1 N5 2.341(3) . ?
Cl1 O4 1.401(3) . ?
Cl1 O3 1.418(3) . ?
Cl1 O1 1.424(3) . ?
Cl1 O2 1.430(3) . ?
Cl2 O7 1.376(4) . ?
Cl2 O8 1.401(4) . ?
Cl2 O6 1.406(3) . ?
Cl2 O5 1.436(3) . ?
N1 C11 1.468(4) . ?
N1 C1 1.475(4) . ?
N1 C21 1.475(3) . ?
N2 C2 1.327(4) . ?
N2 C3 1.373(4) . ?
N3 C12 1.316(4) . ?
N3 C13 1.374(4) . ?
N4 C22 1.318(4) . ?
N4 C23 1.367(4) . ?
N5 C31 1.128(4) . ?
N6 C33 1.122(4) . ?
N7 C35 1.134(4) . ?
C1 C2 1.504(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C9 1.426(4) . ?
C3 C4 1.360(5) . ?
C3 H3 0.9500 . ?
C4 C10 1.405(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.362(5) . ?
C5 C10 1.419(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.412(5) . ?
C11 C12 1.510(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C19 1.437(4) . ?
C13 C14 1.351(5) . ?
C13 H13 0.9500 . ?
C14 C20 1.419(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(5) . ?
C15 C20 1.417(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.416(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.411(4) . ?
C21 C22 1.507(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C29 1.426(4) . ?
C23 C24 1.357(5) . ?
C23 H23 0.9500 . ?
C24 C30 1.410(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.361(5) . ?
C25 C30 1.411(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.402(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.368(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.405(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.421(4) . ?
C31 C32 1.456(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.446(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.447(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
N6 Mn1 N2 159.46(10) . . ?
N6 Mn1 N4 84.42(10) . . ?
N2 Mn1 N4 111.37(9) . . ?
N6 Mn1 N7 82.59(11) . 2_776 ?
N2 Mn1 N7 87.29(10) . 2_776 ?
N4 Mn1 N7 79.81(10) . 2_776 ?
N6 Mn1 N3 77.95(10) . . ?
N2 Mn1 N3 107.97(9) . . ?
N4 Mn1 N3 107.47(10) . . ?
N7 Mn1 N3 158.31(10) 2_776 . ?
N6 Mn1 N1 129.19(10) . . ?
N2 Mn1 N1 70.41(9) . . ?
N4 Mn1 N1 69.56(9) . . ?
N7 Mn1 N1 130.91(10) 2_776 . ?
N3 Mn1 N1 70.05(9) . . ?
N6 Mn1 N5 81.13(11) . . ?
N2 Mn1 N5 79.87(10) . . ?
N4 Mn1 N5 158.47(10) . . ?
N7 Mn1 N5 82.56(11) 2_776 . ?
N3 Mn1 N5 85.05(10) . . ?
N1 Mn1 N5 131.92(10) . . ?
O4 Cl1 O3 113.9(3) . . ?
O4 Cl1 O1 106.5(2) . . ?
O3 Cl1 O1 110.66(19) . . ?
O4 Cl1 O2 107.3(3) . . ?
O3 Cl1 O2 106.94(19) . . ?
O1 Cl1 O2 111.6(2) . . ?
O7 Cl2 O8 107.8(4) . . ?
O7 Cl2 O6 110.1(3) . . ?
O8 Cl2 O6 108.1(4) . . ?
O7 Cl2 O5 111.3(2) . . ?
O8 Cl2 O5 108.4(3) . . ?
O6 Cl2 O5 111.0(2) . . ?
C11 N1 C1 110.7(2) . . ?
C11 N1 C21 110.8(2) . . ?
C1 N1 C21 110.7(2) . . ?
C11 N1 Mn1 108.14(17) . . ?
C1 N1 Mn1 108.69(17) . . ?
C21 N1 Mn1 107.71(17) . . ?
C2 N2 C3 118.9(3) . . ?
C2 N2 Mn1 113.4(2) . . ?
C3 N2 Mn1 121.7(2) . . ?
C12 N3 C13 118.4(3) . . ?
C12 N3 Mn1 112.38(19) . . ?
C13 N3 Mn1 122.4(2) . . ?
C22 N4 C23 119.6(3) . . ?
C22 N4 Mn1 113.34(19) . . ?
C23 N4 Mn1 122.6(2) . . ?
C31 N5 Mn1 168.3(3) . . ?
C33 N6 Mn1 173.0(3) . . ?
C35 N7 Mn1 161.9(3) . 2_776 ?
N1 C1 C2 111.6(2) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C9 122.4(3) . . ?
N2 C2 C1 117.2(3) . . ?
C9 C2 C1 120.3(3) . . ?
C4 C3 N2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
N2 C3 H3 118.9 . . ?
C3 C4 C10 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C10 C4 H4 119.8 . . ?
C6 C5 C10 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C10 C5 H5 119.5 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 C2 118.1(3) . . ?
C8 C9 C2 122.0(3) . . ?
C4 C10 C9 117.9(3) . . ?
C4 C10 C5 123.8(3) . . ?
C9 C10 C5 118.2(3) . . ?
N1 C11 C12 111.5(2) . . ?
N1 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N3 C12 C19 122.6(3) . . ?
N3 C12 C11 117.5(3) . . ?
C19 C12 C11 119.9(3) . . ?
C14 C13 N3 123.8(3) . . ?
C14 C13 H13 118.1 . . ?
N3 C13 H13 118.1 . . ?
C13 C14 C20 119.1(3) . . ?
C13 C14 H14 120.4 . . ?
C20 C14 H14 120.4 . . ?
C16 C15 C20 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C20 C15 H15 119.9 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 C12 117.9(3) . . ?
C18 C19 C12 122.2(3) . . ?
C19 C20 C15 119.1(3) . . ?
C19 C20 C14 118.1(3) . . ?
C15 C20 C14 122.7(3) . . ?
N1 C21 C22 110.8(2) . . ?
N1 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N4 C22 C29 121.9(3) . . ?
N4 C22 C21 116.9(2) . . ?
C29 C22 C21 121.2(3) . . ?
C24 C23 N4 122.9(3) . . ?
C24 C23 H23 118.6 . . ?
N4 C23 H23 118.6 . . ?
C23 C24 C30 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C30 C24 H24 120.3 . . ?
C26 C25 C30 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C30 C25 H25 120.0 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 118.9(3) . . ?
C28 C29 C22 123.1(3) . . ?
C30 C29 C22 118.0(3) . . ?
C24 C30 C25 122.2(3) . . ?
C24 C30 C29 118.2(3) . . ?
C25 C30 C29 119.6(3) . . ?
N5 C31 C32 178.1(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 C34 179.4(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 C36 179.1(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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
C11 N1 C1 C2 153.2(2) . . . . ?
C21 N1 C1 C2 -83.5(3) . . . . ?
Mn1 N1 C1 C2 34.6(3) . . . . ?
C3 N2 C2 C9 -4.2(4) . . . . ?
Mn1 N2 C2 C9 149.3(2) . . . . ?
C3 N2 C2 C1 178.9(3) . . . . ?
Mn1 N2 C2 C1 -27.7(3) . . . . ?
N1 C1 C2 N2 -5.6(4) . . . . ?
N1 C1 C2 C9 177.4(2) . . . . ?
C2 N2 C3 C4 3.1(5) . . . . ?
Mn1 N2 C3 C4 -148.1(3) . . . . ?
N2 C3 C4 C10 0.6(5) . . . . ?
C10 C5 C6 C7 -0.9(5) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C7 C8 C9 C2 173.9(3) . . . . ?
N2 C2 C9 C10 1.6(4) . . . . ?
C1 C2 C9 C10 178.5(3) . . . . ?
N2 C2 C9 C8 -173.7(3) . . . . ?
C1 C2 C9 C8 3.1(4) . . . . ?
C3 C4 C10 C9 -3.0(5) . . . . ?
C3 C4 C10 C5 173.4(3) . . . . ?
C8 C9 C10 C4 177.5(3) . . . . ?
C2 C9 C10 C4 2.0(4) . . . . ?
C8 C9 C10 C5 0.8(4) . . . . ?
C2 C9 C10 C5 -174.7(3) . . . . ?
C6 C5 C10 C4 -176.1(3) . . . . ?
C6 C5 C10 C9 0.3(5) . . . . ?
C1 N1 C11 C12 -82.1(3) . . . . ?
C21 N1 C11 C12 154.7(2) . . . . ?
Mn1 N1 C11 C12 36.9(3) . . . . ?
C13 N3 C12 C19 -2.6(4) . . . . ?
Mn1 N3 C12 C19 149.1(2) . . . . ?
C13 N3 C12 C11 -179.6(3) . . . . ?
Mn1 N3 C12 C11 -27.8(3) . . . . ?
N1 C11 C12 N3 -6.7(4) . . . . ?
N1 C11 C12 C19 176.2(2) . . . . ?
C12 N3 C13 C14 0.4(5) . . . . ?
Mn1 N3 C13 C14 -148.3(3) . . . . ?
N3 C13 C14 C20 1.8(5) . . . . ?
C20 C15 C16 C17 -0.3(5) . . . . ?
C15 C16 C17 C18 -1.7(5) . . . . ?
C16 C17 C18 C19 1.8(5) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C17 C18 C19 C12 175.6(3) . . . . ?
N3 C12 C19 C20 2.6(4) . . . . ?
C11 C12 C19 C20 179.5(3) . . . . ?
N3 C12 C19 C18 -172.9(3) . . . . ?
C11 C12 C19 C18 4.0(4) . . . . ?
C18 C19 C20 C15 -2.2(4) . . . . ?
C12 C19 C20 C15 -177.8(3) . . . . ?
C18 C19 C20 C14 175.2(3) . . . . ?
C12 C19 C20 C14 -0.4(4) . . . . ?
C16 C15 C20 C19 2.2(5) . . . . ?
C16 C15 C20 C14 -175.0(3) . . . . ?
C13 C14 C20 C19 -1.7(5) . . . . ?
C13 C14 C20 C15 175.6(3) . . . . ?
C11 N1 C21 C22 -78.7(3) . . . . ?
C1 N1 C21 C22 158.1(2) . . . . ?
Mn1 N1 C21 C22 39.4(3) . . . . ?
C23 N4 C22 C29 -5.3(5) . . . . ?
Mn1 N4 C22 C29 151.8(2) . . . . ?
C23 N4 C22 C21 176.4(3) . . . . ?
Mn1 N4 C22 C21 -26.5(3) . . . . ?
N1 C21 C22 N4 -9.6(4) . . . . ?
N1 C21 C22 C29 172.1(3) . . . . ?
C22 N4 C23 C24 3.4(5) . . . . ?
Mn1 N4 C23 C24 -151.4(3) . . . . ?
N4 C23 C24 C30 0.9(6) . . . . ?
C30 C25 C26 C27 -1.8(7) . . . . ?
C25 C26 C27 C28 0.8(7) . . . . ?
C26 C27 C28 C29 1.5(6) . . . . ?
C27 C28 C29 C30 -2.6(5) . . . . ?
C27 C28 C29 C22 175.1(3) . . . . ?
N4 C22 C29 C28 -174.8(3) . . . . ?
C21 C22 C29 C28 3.4(5) . . . . ?
N4 C22 C29 C30 3.0(5) . . . . ?
C21 C22 C29 C30 -178.8(3) . . . . ?
C23 C24 C30 C25 174.4(4) . . . . ?
C23 C24 C30 C29 -3.0(5) . . . . ?
C26 C25 C30 C24 -176.8(4) . . . . ?
C26 C25 C30 C29 0.6(6) . . . . ?
C28 C29 C30 C24 179.1(3) . . . . ?
C22 C29 C30 C24 1.2(4) . . . . ?
C28 C29 C30 C25 1.6(5) . . . . ?
C22 C29 C30 C25 -176.3(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-isoBQDMDACH-Mn(ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2056941'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_3-isoBQDMDACH-Mn(ClO4)2 
;
PROBLEM: Short Inter D...A Contact  O16      ..O18      .       2.15 Ang.
RESPONSE: This is due to the disordered solvent atoms.
;
# Added during the CSD deposition process: Monday 18 January 2021 10:17 AM
# end Validation Reply Form


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C62 H78 Cl3 Mn2 N11 O16.5'
_chemical_formula_moiety         'C62 H78 Cl3 Mn2 N11 O16.5'
_chemical_formula_weight         1457.60
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.2594(3)
_cell_length_b                   14.51210(10)
_cell_length_c                   22.1759(5)
_cell_angle_alpha                75.873(7)
_cell_angle_beta                 84.419(7)
_cell_angle_gamma                74.520(5)
_cell_volume                     3384.43(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7137
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.55
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520.00
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_T_max  0.893

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            33529
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.022
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             15261
_reflns_number_gt                12405
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1973
_refine_ls_wR_factor_gt          0.1831
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15261
_refine_ls_number_parameters     916
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1011P)²+3.2685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.04
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.98281(4) 0.96028(3) 0.73900(2) 0.03102(12) Uani 1 1 d . . . . .
Mn2 Mn 0.81653(4) 1.11471(3) 0.76855(2) 0.03418(13) Uani 1 1 d . . . . .
Cl1 Cl 0.69405(10) 1.12466(14) 0.51108(5) 0.0931(5) Uani 1 1 d . . . . .
Cl2 Cl 0.75032(8) 0.57556(6) 0.70844(4) 0.0493(2) Uani 1 1 d . . . . .
Cl3 Cl 0.28297(8) 0.13693(7) 0.85806(4) 0.0505(2) Uani 1 1 d . . . . .
O1 O 0.83278(18) 1.03372(17) 0.71463(9) 0.0376(5) Uani 1 1 d . . . . .
O2 O 0.96997(18) 1.03719(16) 0.79310(9) 0.0366(4) Uani 1 1 d . . . . .
O3 O 0.7157(5) 1.2321(4) 0.4945(3) 0.139(2) Uani 1 1 d . . . . .
O4 O 0.7433(5) 1.0985(5) 0.5659(2) 0.137(2) Uani 1 1 d . . . . .
O5 O 0.5646(4) 1.1358(5) 0.5211(3) 0.1327(19) Uani 1 1 d . . . . .
O6 O 0.7246(7) 1.1082(7) 0.4563(3) 0.139(3) Uani 0.7 1 d . . P . .
O7 O 0.7683(13) 0.9967(9) 0.5196(6) 0.102(5) Uani 0.3 1 d . . P . .
O8 O 0.6859(3) 0.5505(3) 0.6662(2) 0.0942(13) Uani 1 1 d . . . . .
O9 O 0.8621(3) 0.5977(2) 0.68195(18) 0.0799(10) Uani 1 1 d . . . . .
O10 O 0.7821(4) 0.4935(3) 0.7587(2) 0.1107(15) Uani 1 1 d . . . . .
O11 O 0.6742(3) 0.6578(3) 0.72924(19) 0.0880(11) Uani 1 1 d . . . . .
O12 O 0.3059(4) 0.1194(3) 0.79779(17) 0.0945(12) Uani 1 1 d . . . . .
O13 O 0.3800(4) 0.1660(4) 0.87507(19) 0.1158(17) Uani 1 1 d . . . . .
O14 O 0.2815(6) 0.0467(5) 0.8984(3) 0.182(3) Uani 1 1 d . . . . .
O15 O 0.1689(4) 0.1989(5) 0.8619(4) 0.185(3) Uani 1 1 d . . . . .
O16 O 0.1074(7) -0.0771(5) 0.9518(3) 0.0681(16) Uani 0.5 1 d . . P . .
O17 O 0.0615(5) 0.0018(5) 0.9586(3) 0.0666(16) Uani 0.5 1 d . . P . .
O18 O 0.1977(8) -0.2311(14) 0.9737(3) 0.169(7) Uani 0.5 1 d . . P . .
O19 O 0.2253(9) -0.3510(12) 0.9753(4) 0.126(4) Uani 0.5 1 d . . P . .
O20 O 0.3297(13) -0.4117(7) 0.9853(4) 0.053(3) Uani 0.25 1 d . . P . .
O21 O 0.4335(13) -0.4717(9) 0.9967(6) 0.071(3) Uani 0.25 1 d . . P . .
N1 N 1.1728(2) 0.88916(19) 0.75035(11) 0.0346(5) Uani 1 1 d . . . . .
N2 N 0.9878(2) 0.85018(18) 0.69075(11) 0.0339(5) Uani 1 1 d . . . . .
N3 N 1.0653(2) 1.04300(19) 0.66567(11) 0.0355(5) Uani 1 1 d . . . . .
N4 N 0.9264(2) 0.85379(19) 0.80895(12) 0.0368(5) Uani 1 1 d . . . . .
N5 N 0.6613(2) 1.2256(2) 0.72797(12) 0.0408(6) Uani 1 1 d . . . . .
N6 N 0.7746(2) 1.1858(2) 0.84433(12) 0.0417(6) Uani 1 1 d . . . . .
N7 N 0.9000(2) 1.22820(19) 0.71076(11) 0.0377(5) Uani 1 1 d . . . . .
N8 N 0.7029(2) 1.0304(2) 0.83275(11) 0.0432(6) Uani 1 1 d . . . . .
N9 N 0.5469(3) 0.9461(3) 0.68802(16) 0.0621(8) Uani 1 1 d . . . . .
N10 N 0.1525(4) 0.5663(3) 0.85182(19) 0.0777(11) Uani 1 1 d . . . . .
N11 N 0.4814(5) 0.4679(4) 0.5868(2) 0.0760(13) Uani 0.8 1 d . . P . .
N12 N 0.333(2) 0.5864(17) 0.5002(10) 0.084(6) Uani 0.2 1 d . . P . .
C1 C 1.2108(3) 0.8216(2) 0.70553(13) 0.0352(6) Uani 1 1 d . . . . .
H1 H 1.219530 0.863498 0.663087 0.042 Uiso 1 1 calc R U . . .
C2 C 1.1082(3) 0.7722(2) 0.70374(14) 0.0357(6) Uani 1 1 d . . . . .
H2 H 1.099403 0.730444 0.746226 0.043 Uiso 1 1 calc R U . . .
C3 C 1.1400(3) 0.7047(2) 0.65848(16) 0.0422(7) Uani 1 1 d . . . . .
H3A H 1.143496 0.744503 0.615493 0.051 Uiso 1 1 calc R U . . .
H3B H 1.074409 0.669875 0.661183 0.051 Uiso 1 1 calc R U . . .
C4 C 1.2637(3) 0.6296(3) 0.67267(18) 0.0476(8) Uani 1 1 d . . . . .
H4A H 1.257606 0.585183 0.713904 0.057 Uiso 1 1 calc R U . . .
H4B H 1.283984 0.589400 0.641089 0.057 Uiso 1 1 calc R U . . .
C5 C 1.3657(3) 0.6803(3) 0.67246(17) 0.0478(8) Uani 1 1 d . . . . .
H5A H 1.375899 0.721153 0.630403 0.057 Uiso 1 1 calc R U . . .
H5B H 1.444483 0.630360 0.682872 0.057 Uiso 1 1 calc R U . . .
C6 C 1.3349(3) 0.7450(2) 0.71978(15) 0.0421(7) Uani 1 1 d . . . . .
H6A H 1.400939 0.778908 0.718349 0.051 Uiso 1 1 calc R U . . .
H6B H 1.330327 0.703508 0.762188 0.051 Uiso 1 1 calc R U . . .
C7 C 1.2364(3) 0.9698(2) 0.73285(14) 0.0375(6) Uani 1 1 d . . . . .
H7A H 1.326257 0.942249 0.727674 0.045 Uiso 1 1 calc R U . . .
H7B H 1.222697 1.006592 0.766160 0.045 Uiso 1 1 calc R U . . .
C8 C 1.0087(3) 1.1022(2) 0.61579(14) 0.0364(6) Uani 1 1 d . . . . .
H8 H 0.924821 1.104795 0.611037 0.044 Uiso 1 1 calc R U . . .
C9 C 1.1869(3) 1.0377(2) 0.67307(14) 0.0354(6) Uani 1 1 d . . . . .
C10 C 1.2508(3) 1.0920(2) 0.63046(15) 0.0384(6) Uani 1 1 d . . . . .
H10 H 1.335034 1.086516 0.636502 0.046 Uiso 1 1 calc R U . . .
C11 C 1.2514(3) 1.2180(3) 0.53231(18) 0.0514(8) Uani 1 1 d . . . . .
H11 H 1.335117 1.216486 0.536634 0.062 Uiso 1 1 calc R U . . .
C12 C 1.1877(4) 1.2797(3) 0.48244(19) 0.0579(9) Uani 1 1 d . . . . .
H12 H 1.227602 1.321464 0.452419 0.070 Uiso 1 1 calc R U . . .
C13 C 1.0642(4) 1.2827(3) 0.47471(18) 0.0519(8) Uani 1 1 d . . . . .
H13 H 1.022366 1.325625 0.439349 0.062 Uiso 1 1 calc R U . . .
C14 C 1.0041(3) 1.2249(2) 0.51714(15) 0.0439(7) Uani 1 1 d . . . . .
H14 H 0.920701 1.227068 0.511648 0.053 Uiso 1 1 calc R U . . .
C15 C 1.0674(3) 1.1612(2) 0.56976(14) 0.0365(6) Uani 1 1 d . . . . .
C16 C 1.1923(3) 1.1568(2) 0.57716(15) 0.0377(6) Uani 1 1 d . . . . .
C17 C 1.2038(3) 0.8374(3) 0.81588(14) 0.0461(8) Uani 1 1 d . . . . .
H17A H 1.164243 0.880612 0.843763 0.055 Uiso 1 1 calc R U . . .
H17B H 1.293372 0.819960 0.819981 0.055 Uiso 1 1 calc R U . . .
H17C H 1.174032 0.777611 0.826967 0.055 Uiso 1 1 calc R U . . .
C18 C 0.8822(3) 0.8083(2) 0.71858(14) 0.0386(6) Uani 1 1 d . . . . .
H18A H 0.803486 0.855760 0.704430 0.046 Uiso 1 1 calc R U . . .
H18B H 0.887586 0.747245 0.704919 0.046 Uiso 1 1 calc R U . . .
C19 C 0.9294(3) 0.8457(2) 0.86912(15) 0.0400(6) Uani 1 1 d . . . . .
H19 H 0.956066 0.893579 0.883084 0.048 Uiso 1 1 calc R U . . .
C20 C 0.8855(3) 0.7868(2) 0.78772(15) 0.0377(6) Uani 1 1 d . . . . .
C21 C 0.8510(3) 0.7100(3) 0.82746(16) 0.0450(7) Uani 1 1 d . . . . .
H21 H 0.824215 0.663988 0.811608 0.054 Uiso 1 1 calc R U . . .
C22 C 0.8209(5) 0.6212(3) 0.9366(2) 0.0685(12) Uani 1 1 d . . . . .
H22 H 0.793956 0.572983 0.923155 0.082 Uiso 1 1 calc R U . . .
C23 C 0.8269(5) 0.6158(4) 0.9989(2) 0.0797(14) Uani 1 1 d . . . . .
H23 H 0.805899 0.562557 1.028522 0.096 Uiso 1 1 calc R U . . .
C24 C 0.8635(4) 0.6876(4) 1.01963(19) 0.0707(12) Uani 1 1 d . . . . .
H24 H 0.864735 0.683374 1.063013 0.085 Uiso 1 1 calc R U . . .
C25 C 0.8972(3) 0.7634(3) 0.97846(17) 0.0550(9) Uani 1 1 d . . . . .
H25 H 0.922010 0.811748 0.992815 0.066 Uiso 1 1 calc R U . . .
C26 C 0.8949(3) 0.7691(3) 0.91396(15) 0.0440(7) Uani 1 1 d . . . . .
C27 C 0.8552(3) 0.6990(3) 0.89261(16) 0.0490(8) Uani 1 1 d . . . . .
C28 C 0.9658(3) 0.8905(2) 0.62310(14) 0.0404(7) Uani 1 1 d . . . . .
H28A H 0.947268 0.840705 0.605210 0.049 Uiso 1 1 calc R U . . .
H28B H 1.039739 0.908630 0.602093 0.049 Uiso 1 1 calc R U . . .
H28C H 0.896023 0.948745 0.617519 0.049 Uiso 1 1 calc R U . . .
C29 C 0.6284(3) 1.3028(3) 0.76675(14) 0.0437(7) Uani 1 1 d . . . . .
H29 H 0.687750 1.345075 0.754098 0.052 Uiso 1 1 calc R U . . .
C30 C 0.6464(3) 1.2534(3) 0.83551(15) 0.0452(7) Uani 1 1 d . . . . .
H30 H 0.586302 1.211740 0.848328 0.054 Uiso 1 1 calc R U . . .
C31 C 0.6165(3) 1.3300(3) 0.87553(16) 0.0545(9) Uani 1 1 d . . . . .
H31A H 0.627095 1.296178 0.919926 0.065 Uiso 1 1 calc R U . . .
H31B H 0.674856 1.372374 0.864039 0.065 Uiso 1 1 calc R U . . .
C32 C 0.4848(4) 1.3935(3) 0.86644(18) 0.0616(10) Uani 1 1 d . . . . .
H32A H 0.425654 1.352013 0.879344 0.074 Uiso 1 1 calc R U . . .
H32B H 0.467446 1.442719 0.892270 0.074 Uiso 1 1 calc R U . . .
C33 C 0.4705(4) 1.4450(3) 0.79789(18) 0.0623(11) Uani 1 1 d . . . . .
H33A H 0.527678 1.488258 0.785759 0.075 Uiso 1 1 calc R U . . .
H33B H 0.385319 1.486405 0.791264 0.075 Uiso 1 1 calc R U . . .
C34 C 0.4982(3) 1.3702(3) 0.75726(17) 0.0531(9) Uani 1 1 d . . . . .
H34A H 0.489747 1.405239 0.712988 0.064 Uiso 1 1 calc R U . . .
H34B H 0.437343 1.329977 0.767536 0.064 Uiso 1 1 calc R U . . .
C35 C 0.7034(3) 1.2696(3) 0.66422(14) 0.0436(7) Uani 1 1 d . . . . .
H35A H 0.641558 1.330873 0.646681 0.052 Uiso 1 1 calc R U . . .
H35B H 0.710575 1.223378 0.636990 0.052 Uiso 1 1 calc R U . . .
C36 C 1.0121(3) 1.2383(2) 0.71428(14) 0.0374(6) Uani 1 1 d . . . . .
H36 H 1.063502 1.193584 0.745855 0.045 Uiso 1 1 calc R U . . .
C37 C 0.8249(3) 1.2917(2) 0.66555(13) 0.0375(6) Uani 1 1 d . . . . .
C38 C 0.8613(3) 1.3668(2) 0.62451(13) 0.0391(7) Uani 1 1 d . . . . .
H38 H 0.806313 1.410761 0.594229 0.047 Uiso 1 1 calc R U . . .
C39 C 1.0259(4) 1.4540(3) 0.58643(17) 0.0508(8) Uani 1 1 d . . . . .
H39 H 0.974371 1.500234 0.555500 0.061 Uiso 1 1 calc R U . . .
C40 C 1.1437(4) 1.4606(3) 0.59126(18) 0.0576(9) Uani 1 1 d . . . . .
H40 H 1.173079 1.511497 0.563531 0.069 Uiso 1 1 calc R U . . .
C41 C 1.2220(4) 1.3927(3) 0.63688(18) 0.0551(9) Uani 1 1 d . . . . .
H41 H 1.303769 1.397731 0.639309 0.066 Uiso 1 1 calc R U . . .
C42 C 1.1806(3) 1.3201(3) 0.67739(16) 0.0459(7) Uani 1 1 d . . . . .
H42 H 1.233279 1.274833 0.708218 0.055 Uiso 1 1 calc R U . . .
C43 C 1.0592(3) 1.3119(2) 0.67367(14) 0.0380(6) Uani 1 1 d . . . . .
C44 C 0.9811(3) 1.3788(2) 0.62727(14) 0.0396(7) Uani 1 1 d . . . . .
C45 C 0.5582(3) 1.1836(3) 0.72121(18) 0.0552(9) Uani 1 1 d . . . . .
H45A H 0.589279 1.128011 0.701299 0.066 Uiso 1 1 calc R U . . .
H45B H 0.495210 1.233903 0.695503 0.066 Uiso 1 1 calc R U . . .
H45C H 0.521924 1.160949 0.762379 0.066 Uiso 1 1 calc R U . . .
C46 C 0.7755(3) 1.1057(3) 0.90164(14) 0.0478(8) Uani 1 1 d . . . . .
H46A H 0.861697 1.069484 0.911517 0.057 Uiso 1 1 calc R U . . .
H46B H 0.738211 1.135063 0.937126 0.057 Uiso 1 1 calc R U . . .
C47 C 0.6483(3) 0.9677(3) 0.81989(14) 0.0458(8) Uani 1 1 d . . . . .
H47 H 0.643430 0.966815 0.777510 0.055 Uiso 1 1 calc R U . . .
C48 C 0.7056(3) 1.0360(3) 0.89328(14) 0.0451(8) Uani 1 1 d . . . . .
C49 C 0.6552(3) 0.9770(3) 0.94112(15) 0.0516(9) Uani 1 1 d . . . . .
H49 H 0.656277 0.983706 0.982608 0.062 Uiso 1 1 calc R U . . .
C50 C 0.5567(4) 0.8361(4) 0.97549(18) 0.0666(12) Uani 1 1 d . . . . .
H50 H 0.555696 0.838469 1.017978 0.080 Uiso 1 1 calc R U . . .
C51 C 0.5155(4) 0.7664(4) 0.9597(2) 0.0812(15) Uani 1 1 d . . . . .
H51 H 0.488343 0.718939 0.991668 0.097 Uiso 1 1 calc R U . . .
C52 C 0.5113(4) 0.7615(4) 0.8966(2) 0.0769(14) Uani 1 1 d . . . . .
H52 H 0.482398 0.711319 0.886735 0.092 Uiso 1 1 calc R U . . .
C53 C 0.5493(4) 0.8295(4) 0.85102(18) 0.0650(12) Uani 1 1 d . . . . .
H53 H 0.543861 0.828586 0.808687 0.078 Uiso 1 1 calc R U . . .
C54 C 0.5970(3) 0.9019(3) 0.86587(16) 0.0518(9) Uani 1 1 d . . . . .
C55 C 0.6015(3) 0.9061(3) 0.92868(15) 0.0525(9) Uani 1 1 d . . . . .
C56 C 0.8687(3) 1.2367(3) 0.85064(17) 0.0518(8) Uani 1 1 d . . . . .
H56A H 0.951130 1.193200 0.847505 0.062 Uiso 1 1 calc R U . . .
H56B H 0.857102 1.254207 0.891171 0.062 Uiso 1 1 calc R U . . .
H56C H 0.860296 1.296402 0.817442 0.062 Uiso 1 1 calc R U . . .
C57 C 0.5684(3) 0.9175(3) 0.64520(19) 0.0550(9) Uani 1 1 d . . . . .
C58 C 0.6006(8) 0.8800(7) 0.5901(4) 0.145(3) Uani 1 1 d . . . . .
H58A H 0.534554 0.910287 0.560336 0.173 Uiso 1 1 calc R U . . .
H58B H 0.611800 0.808613 0.600867 0.173 Uiso 1 1 calc R U . . .
H58C H 0.677529 0.895316 0.571276 0.173 Uiso 1 1 calc R U . . .
C59 C 0.1184(4) 0.5166(4) 0.8281(2) 0.0636(11) Uani 1 1 d . . . . .
C60 C 0.0751(6) 0.4573(4) 0.7975(3) 0.0903(16) Uani 1 1 d . . . . .
H60A H -0.003741 0.447032 0.816904 0.108 Uiso 1 1 calc R U . . .
H60B H 0.135510 0.393680 0.800929 0.108 Uiso 1 1 calc R U . . .
H60C H 0.063692 0.490087 0.753490 0.108 Uiso 1 1 calc R U . . .
C61 C 0.5152(5) 0.5355(4) 0.5613(2) 0.0612(12) Uani 0.8 1 d . . P . .
C62 C 0.5504(7) 0.6236(5) 0.5288(3) 0.100(2) Uani 1 1 d . . . . .
C63 C 0.415(2) 0.6105(16) 0.5104(9) 0.059(5) Uani 0.2 1 d . . P . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.794(2) . ?
Mn1 O2 1.800(2) . ?
Mn1 N3 2.073(3) . ?
Mn1 N4 2.088(3) . ?
Mn1 N2 2.116(3) . ?
Mn1 N1 2.123(2) . ?
Mn1 Mn2 2.6825(6) . ?
Mn2 O1 1.837(2) . ?
Mn2 O2 1.842(2) . ?
Mn2 N6 2.131(3) . ?
Mn2 N5 2.134(3) . ?
Mn2 N8 2.189(3) . ?
Mn2 N7 2.191(3) . ?
Cl1 O6 1.291(5) . ?
Cl1 O4 1.313(4) . ?
Cl1 O5 1.424(4) . ?
Cl1 O3 1.591(6) . ?
Cl1 O7 1.792(12) . ?
Cl2 O8 1.405(3) . ?
Cl2 O10 1.411(4) . ?
Cl2 O9 1.419(3) . ?
Cl2 O11 1.420(3) . ?
Cl3 O15 1.365(4) . ?
Cl3 O13 1.384(3) . ?
Cl3 O14 1.397(5) . ?
Cl3 O12 1.408(4) . ?
O16 O17 1.164(9) . ?
O18 O19 1.677(19) . ?
O19 O20 1.269(16) . ?
O20 O21 1.263(17) . ?
O21 O21 1.50(3) 2_647 ?
N1 C7 1.485(4) . ?
N1 C17 1.491(4) . ?
N1 C1 1.517(4) . ?
N2 C28 1.490(4) . ?
N2 C18 1.491(4) . ?
N2 C2 1.517(4) . ?
N3 C8 1.322(4) . ?
N3 C9 1.374(4) . ?
N4 C19 1.314(4) . ?
N4 C20 1.372(4) . ?
N5 C45 1.484(4) . ?
N5 C35 1.490(4) . ?
N5 C29 1.522(4) . ?
N6 C56 1.478(5) . ?
N6 C46 1.497(4) . ?
N6 C30 1.514(4) . ?
N7 C36 1.321(4) . ?
N7 C37 1.366(4) . ?
N8 C47 1.322(5) . ?
N8 C48 1.368(4) . ?
N9 C57 1.107(5) . ?
N10 C59 1.148(6) . ?
N11 C61 1.145(7) . ?
N12 C63 1.13(3) . ?
C1 C2 1.521(4) . ?
C1 C6 1.540(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.522(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.528(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.520(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.529(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.500(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C15 1.399(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.357(4) . ?
C10 C16 1.412(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.367(6) . ?
C11 C16 1.406(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.357(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.417(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.414(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.490(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C26 1.411(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.363(4) . ?
C21 C27 1.418(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(6) . ?
C22 C27 1.414(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.403(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.361(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.415(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.406(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.526(4) . ?
C29 C34 1.531(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.537(5) . ?
C30 H30 1.0000 . ?
C31 C32 1.526(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.524(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.526(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C37 1.491(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C43 1.404(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.366(4) . ?
C38 C44 1.415(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.371(6) . ?
C39 C44 1.410(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.412(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.362(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.415(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.417(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.491(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C54 1.410(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.371(5) . ?
C49 C55 1.415(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.348(7) . ?
C50 C55 1.422(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.422(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.354(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.417(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.415(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.434(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.419(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.440(7) . ?
C61 C63 1.65(2) . ?
C62 C63 1.68(2) . ?

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 86.16(10) . . ?
O1 Mn1 N3 90.77(9) . . ?
O2 Mn1 N3 97.32(9) . . ?
O1 Mn1 N4 97.84(9) . . ?
O2 Mn1 N4 90.42(10) . . ?
N3 Mn1 N4 168.80(10) . . ?
O1 Mn1 N2 95.71(10) . . ?
O2 Mn1 N2 168.73(9) . . ?
N3 Mn1 N2 93.78(9) . . ?
N4 Mn1 N2 78.32(10) . . ?
O1 Mn1 N1 168.34(9) . . ?
O2 Mn1 N1 97.06(10) . . ?
N3 Mn1 N1 77.72(10) . . ?
N4 Mn1 N1 93.36(9) . . ?
N2 Mn1 N1 83.33(10) . . ?
O1 Mn1 Mn2 42.98(7) . . ?
O2 Mn1 Mn2 43.17(7) . . ?
N3 Mn1 Mn2 95.16(7) . . ?
N4 Mn1 Mn2 96.02(7) . . ?
N2 Mn1 Mn2 137.70(7) . . ?
N1 Mn1 Mn2 138.96(7) . . ?
O1 Mn2 O2 83.69(9) . . ?
O1 Mn2 N6 166.60(10) . . ?
O2 Mn2 N6 97.47(9) . . ?
O1 Mn2 N5 97.82(10) . . ?
O2 Mn2 N5 167.41(10) . . ?
N6 Mn2 N5 83.97(10) . . ?
O1 Mn2 N8 90.49(10) . . ?
O2 Mn2 N8 98.86(9) . . ?
N6 Mn2 N8 76.13(11) . . ?
N5 Mn2 N8 93.63(10) . . ?
O1 Mn2 N7 99.89(9) . . ?
O2 Mn2 N7 90.63(9) . . ?
N6 Mn2 N7 93.46(11) . . ?
N5 Mn2 N7 76.79(10) . . ?
N8 Mn2 N7 166.67(10) . . ?
O1 Mn2 Mn1 41.74(6) . . ?
O2 Mn2 Mn1 41.96(7) . . ?
N6 Mn2 Mn1 137.96(7) . . ?
N5 Mn2 Mn1 138.07(8) . . ?
N8 Mn2 Mn1 96.60(8) . . ?
N7 Mn2 Mn1 96.71(7) . . ?
O6 Cl1 O4 137.4(5) . . ?
O6 Cl1 O5 108.5(4) . . ?
O4 Cl1 O5 107.4(3) . . ?
O6 Cl1 O3 95.5(5) . . ?
O4 Cl1 O3 95.2(4) . . ?
O5 Cl1 O3 106.8(3) . . ?
O6 Cl1 O7 71.7(6) . . ?
O4 Cl1 O7 75.8(5) . . ?
O5 Cl1 O7 108.8(6) . . ?
O3 Cl1 O7 144.4(6) . . ?
O8 Cl2 O10 108.0(3) . . ?
O8 Cl2 O9 112.4(3) . . ?
O10 Cl2 O9 106.9(2) . . ?
O8 Cl2 O11 109.3(2) . . ?
O10 Cl2 O11 110.8(3) . . ?
O9 Cl2 O11 109.4(2) . . ?
O15 Cl3 O13 115.7(3) . . ?
O15 Cl3 O14 107.7(5) . . ?
O13 Cl3 O14 106.5(4) . . ?
O15 Cl3 O12 109.9(3) . . ?
O13 Cl3 O12 110.1(2) . . ?
O14 Cl3 O12 106.6(4) . . ?
Mn1 O1 Mn2 95.27(9) . . ?
Mn1 O2 Mn2 94.87(9) . . ?
O20 O19 O18 124.2(10) . . ?
O21 O20 O19 178.5(11) . . ?
O20 O21 O21 169.7(17) . 2_647 ?
C7 N1 C17 107.2(2) . . ?
C7 N1 C1 110.4(2) . . ?
C17 N1 C1 112.7(2) . . ?
C7 N1 Mn1 104.77(18) . . ?
C17 N1 Mn1 113.46(18) . . ?
C1 N1 Mn1 107.93(16) . . ?
C28 N2 C18 107.4(2) . . ?
C28 N2 C2 113.3(2) . . ?
C18 N2 C2 110.0(2) . . ?
C28 N2 Mn1 112.76(18) . . ?
C18 N2 Mn1 104.43(18) . . ?
C2 N2 Mn1 108.61(17) . . ?
C8 N3 C9 119.5(3) . . ?
C8 N3 Mn1 125.3(2) . . ?
C9 N3 Mn1 115.1(2) . . ?
C19 N4 C20 119.6(3) . . ?
C19 N4 Mn1 125.9(2) . . ?
C20 N4 Mn1 114.5(2) . . ?
C45 N5 C35 107.4(3) . . ?
C45 N5 C29 114.3(3) . . ?
C35 N5 C29 109.6(3) . . ?
C45 N5 Mn2 111.7(2) . . ?
C35 N5 Mn2 106.08(18) . . ?
C29 N5 Mn2 107.43(18) . . ?
C56 N6 C46 107.8(3) . . ?
C56 N6 C30 113.2(3) . . ?
C46 N6 C30 109.9(2) . . ?
C56 N6 Mn2 112.4(2) . . ?
C46 N6 Mn2 105.8(2) . . ?
C30 N6 Mn2 107.48(19) . . ?
C36 N7 C37 119.2(3) . . ?
C36 N7 Mn2 127.3(2) . . ?
C37 N7 Mn2 113.4(2) . . ?
C47 N8 C48 119.1(3) . . ?
C47 N8 Mn2 126.6(2) . . ?
C48 N8 Mn2 113.6(2) . . ?
N1 C1 C2 109.3(2) . . ?
N1 C1 C6 114.0(2) . . ?
C2 C1 C6 111.0(2) . . ?
N1 C1 H1 107.4 . . ?
C2 C1 H1 107.4 . . ?
C6 C1 H1 107.4 . . ?
N2 C2 C1 109.1(2) . . ?
N2 C2 C3 113.7(2) . . ?
C1 C2 C3 111.8(2) . . ?
N2 C2 H2 107.3 . . ?
C1 C2 H2 107.3 . . ?
C3 C2 H2 107.3 . . ?
C2 C3 C4 111.4(3) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 110.9(3) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 110.4(3) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C1 110.5(3) . . ?
C5 C6 H6A 109.6 . . ?
C1 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 C9 109.3(2) . . ?
N1 C7 H7A 109.8 . . ?
C9 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
C9 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
N3 C8 C15 122.6(3) . . ?
N3 C8 H8 118.7 . . ?
C15 C8 H8 118.7 . . ?
C10 C9 N3 121.6(3) . . ?
C10 C9 C7 125.3(3) . . ?
N3 C9 C7 113.1(2) . . ?
C9 C10 C16 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C16 C10 H10 120.0 . . ?
C12 C11 C16 119.5(4) . . ?
C12 C11 H11 120.2 . . ?
C16 C11 H11 120.2 . . ?
C11 C12 C13 121.3(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.1(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C8 C15 C16 118.4(3) . . ?
C8 C15 C14 121.4(3) . . ?
C16 C15 C14 120.2(3) . . ?
C11 C16 C10 123.2(3) . . ?
C11 C16 C15 119.0(3) . . ?
C10 C16 C15 117.8(3) . . ?
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 . . ?
C20 C18 N2 109.3(2) . . ?
C20 C18 H18A 109.8 . . ?
N2 C18 H18A 109.8 . . ?
C20 C18 H18B 109.8 . . ?
N2 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
N4 C19 C26 122.9(3) . . ?
N4 C19 H19 118.5 . . ?
C26 C19 H19 118.5 . . ?
C21 C20 N4 121.7(3) . . ?
C21 C20 C18 125.1(3) . . ?
N4 C20 C18 113.2(3) . . ?
C20 C21 C27 119.7(3) . . ?
C20 C21 H21 120.2 . . ?
C27 C21 H21 120.2 . . ?
C23 C22 C27 119.4(4) . . ?
C23 C22 H22 120.3 . . ?
C27 C22 H22 120.3 . . ?
C22 C23 C24 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.0(4) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C19 117.9(3) . . ?
C27 C26 C25 120.5(3) . . ?
C19 C26 C25 121.5(3) . . ?
C26 C27 C22 119.0(3) . . ?
C26 C27 C21 118.2(3) . . ?
C22 C27 C21 122.8(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 . . ?
N5 C29 C30 110.0(3) . . ?
N5 C29 C34 114.2(3) . . ?
C30 C29 C34 110.2(3) . . ?
N5 C29 H29 107.4 . . ?
C30 C29 H29 107.4 . . ?
C34 C29 H29 107.4 . . ?
N6 C30 C29 109.8(2) . . ?
N6 C30 C31 113.5(3) . . ?
C29 C30 C31 110.9(3) . . ?
N6 C30 H30 107.5 . . ?
C29 C30 H30 107.5 . . ?
C31 C30 H30 107.5 . . ?
C32 C31 C30 111.1(3) . . ?
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 . . ?
C33 C32 C31 108.6(3) . . ?
C33 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C32 C33 C34 110.7(3) . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C29 111.6(3) . . ?
C33 C34 H34A 109.3 . . ?
C29 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C29 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
N5 C35 C37 110.9(2) . . ?
N5 C35 H35A 109.5 . . ?
C37 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
C37 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
N7 C36 C43 123.3(3) . . ?
N7 C36 H36 118.4 . . ?
C43 C36 H36 118.4 . . ?
C38 C37 N7 122.0(3) . . ?
C38 C37 C35 123.8(3) . . ?
N7 C37 C35 114.2(3) . . ?
C37 C38 C44 119.8(3) . . ?
C37 C38 H38 120.1 . . ?
C44 C38 H38 120.1 . . ?
C40 C39 C44 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C44 C39 H39 119.9 . . ?
C39 C40 C41 120.9(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 120.1(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 120.1(3) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C36 C43 C42 122.3(3) . . ?
C36 C43 C44 117.8(3) . . ?
C42 C43 C44 119.9(3) . . ?
C39 C44 C38 123.3(3) . . ?
C39 C44 C43 118.7(3) . . ?
C38 C44 C43 118.0(3) . . ?
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 . . ?
C48 C46 N6 111.4(3) . . ?
C48 C46 H46A 109.3 . . ?
N6 C46 H46A 109.3 . . ?
C48 C46 H46B 109.3 . . ?
N6 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
N8 C47 C54 123.4(3) . . ?
N8 C47 H47 118.3 . . ?
C54 C47 H47 118.3 . . ?
N8 C48 C49 121.8(4) . . ?
N8 C48 C46 113.7(3) . . ?
C49 C48 C46 124.4(3) . . ?
C48 C49 C55 120.0(3) . . ?
C48 C49 H49 120.0 . . ?
C55 C49 H49 120.0 . . ?
C51 C50 C55 120.1(4) . . ?
C51 C50 H50 120.0 . . ?
C55 C50 H50 120.0 . . ?
C50 C51 C52 122.2(4) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C53 C52 C51 118.9(5) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C52 C53 C54 120.6(4) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C47 C54 C55 117.7(4) . . ?
C47 C54 C53 121.9(3) . . ?
C55 C54 C53 120.2(3) . . ?
C54 C55 C49 117.9(3) . . ?
C54 C55 C50 118.0(4) . . ?
C49 C55 C50 124.1(4) . . ?
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 . . ?
N9 C57 C58 178.1(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N10 C59 C60 178.5(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N11 C61 C62 176.8(7) . . ?
N11 C61 C63 111.6(8) . . ?
C62 C61 C63 65.6(7) . . ?
C61 C62 C63 63.2(7) . . ?
N12 C63 C61 119.3(18) . . ?
N12 C63 C62 169(2) . . ?
C61 C63 C62 51.2(7) . . ?

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 0.54(9) . . . . ?
N3 Mn1 O1 Mn2 -96.74(10) . . . . ?
N4 Mn1 O1 Mn2 90.43(10) . . . . ?
N2 Mn1 O1 Mn2 169.38(9) . . . . ?
N1 Mn1 O1 Mn2 -105.9(5) . . . . ?
O2 Mn2 O1 Mn1 -0.53(8) . . . . ?
N6 Mn2 O1 Mn1 -96.3(4) . . . . ?
N5 Mn2 O1 Mn1 166.88(10) . . . . ?
N8 Mn2 O1 Mn1 -99.39(10) . . . . ?
N7 Mn2 O1 Mn1 89.02(10) . . . . ?
O1 Mn1 O2 Mn2 -0.53(9) . . . . ?
N3 Mn1 O2 Mn2 89.75(10) . . . . ?
N4 Mn1 O2 Mn2 -98.36(10) . . . . ?
N2 Mn1 O2 Mn2 -100.5(5) . . . . ?
N1 Mn1 O2 Mn2 168.20(9) . . . . ?
O1 Mn2 O2 Mn1 0.52(8) . . . . ?
N6 Mn2 O2 Mn1 167.07(10) . . . . ?
N5 Mn2 O2 Mn1 -97.1(5) . . . . ?
N8 Mn2 O2 Mn1 90.04(10) . . . . ?
N7 Mn2 O2 Mn1 -99.35(10) . . . . ?
C7 N1 C1 C2 -153.7(2) . . . . ?
C17 N1 C1 C2 86.5(3) . . . . ?
Mn1 N1 C1 C2 -39.7(2) . . . . ?
C7 N1 C1 C6 81.5(3) . . . . ?
C17 N1 C1 C6 -38.4(3) . . . . ?
Mn1 N1 C1 C6 -164.6(2) . . . . ?
C28 N2 C2 C1 87.8(3) . . . . ?
C18 N2 C2 C1 -152.0(2) . . . . ?
Mn1 N2 C2 C1 -38.3(3) . . . . ?
C28 N2 C2 C3 -37.6(3) . . . . ?
C18 N2 C2 C3 82.5(3) . . . . ?
Mn1 N2 C2 C3 -163.7(2) . . . . ?
N1 C1 C2 N2 52.4(3) . . . . ?
C6 C1 C2 N2 179.0(2) . . . . ?
N1 C1 C2 C3 178.9(2) . . . . ?
C6 C1 C2 C3 -54.4(3) . . . . ?
N2 C2 C3 C4 178.4(2) . . . . ?
C1 C2 C3 C4 54.4(3) . . . . ?
C2 C3 C4 C5 -55.9(4) . . . . ?
C3 C4 C5 C6 57.7(4) . . . . ?
C4 C5 C6 C1 -57.7(4) . . . . ?
N1 C1 C6 C5 -180.0(2) . . . . ?
C2 C1 C6 C5 56.0(3) . . . . ?
C17 N1 C7 C9 -167.6(2) . . . . ?
C1 N1 C7 C9 69.3(3) . . . . ?
Mn1 N1 C7 C9 -46.7(2) . . . . ?
C9 N3 C8 C15 -0.5(4) . . . . ?
Mn1 N3 C8 C15 175.6(2) . . . . ?
C8 N3 C9 C10 0.2(4) . . . . ?
Mn1 N3 C9 C10 -176.3(2) . . . . ?
C8 N3 C9 C7 178.2(3) . . . . ?
Mn1 N3 C9 C7 1.6(3) . . . . ?
N1 C7 C9 C10 -151.1(3) . . . . ?
N1 C7 C9 N3 31.1(3) . . . . ?
N3 C9 C10 C16 0.6(4) . . . . ?
C7 C9 C10 C16 -177.1(3) . . . . ?
C16 C11 C12 C13 -0.6(6) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
N3 C8 C15 C16 0.0(4) . . . . ?
N3 C8 C15 C14 -179.2(3) . . . . ?
C13 C14 C15 C8 178.1(3) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C12 C11 C16 C10 -179.1(3) . . . . ?
C12 C11 C16 C15 -0.4(5) . . . . ?
C9 C10 C16 C11 177.6(3) . . . . ?
C9 C10 C16 C15 -1.1(4) . . . . ?
C8 C15 C16 C11 -177.9(3) . . . . ?
C14 C15 C16 C11 1.3(4) . . . . ?
C8 C15 C16 C10 0.7(4) . . . . ?
C14 C15 C16 C10 -180.0(3) . . . . ?
C28 N2 C18 C20 -167.8(2) . . . . ?
C2 N2 C18 C20 68.5(3) . . . . ?
Mn1 N2 C18 C20 -47.9(3) . . . . ?
C20 N4 C19 C26 1.5(4) . . . . ?
Mn1 N4 C19 C26 -177.1(2) . . . . ?
C19 N4 C20 C21 -1.9(4) . . . . ?
Mn1 N4 C20 C21 176.8(2) . . . . ?
C19 N4 C20 C18 177.4(3) . . . . ?
Mn1 N4 C20 C18 -3.8(3) . . . . ?
N2 C18 C20 C21 -145.3(3) . . . . ?
N2 C18 C20 N4 35.4(3) . . . . ?
N4 C20 C21 C27 1.0(5) . . . . ?
C18 C20 C21 C27 -178.2(3) . . . . ?
C27 C22 C23 C24 1.6(8) . . . . ?
C22 C23 C24 C25 -1.7(8) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
N4 C19 C26 C27 -0.2(5) . . . . ?
N4 C19 C26 C25 -178.9(3) . . . . ?
C24 C25 C26 C27 1.6(6) . . . . ?
C24 C25 C26 C19 -179.7(4) . . . . ?
C19 C26 C27 C22 179.6(4) . . . . ?
C25 C26 C27 C22 -1.7(5) . . . . ?
C19 C26 C27 C21 -0.7(5) . . . . ?
C25 C26 C27 C21 178.0(3) . . . . ?
C23 C22 C27 C26 0.1(7) . . . . ?
C23 C22 C27 C21 -179.7(4) . . . . ?
C20 C21 C27 C26 0.3(5) . . . . ?
C20 C21 C27 C22 -180.0(4) . . . . ?
C45 N5 C29 C30 86.9(3) . . . . ?
C35 N5 C29 C30 -152.5(3) . . . . ?
Mn2 N5 C29 C30 -37.7(3) . . . . ?
C45 N5 C29 C34 -37.6(4) . . . . ?
C35 N5 C29 C34 83.1(3) . . . . ?
Mn2 N5 C29 C34 -162.1(2) . . . . ?
C56 N6 C30 C29 85.4(3) . . . . ?
C46 N6 C30 C29 -154.0(3) . . . . ?
Mn2 N6 C30 C29 -39.3(3) . . . . ?
C56 N6 C30 C31 -39.4(4) . . . . ?
C46 N6 C30 C31 81.2(4) . . . . ?
Mn2 N6 C30 C31 -164.1(2) . . . . ?
N5 C29 C30 N6 52.4(4) . . . . ?
C34 C29 C30 N6 179.2(3) . . . . ?
N5 C29 C30 C31 178.7(3) . . . . ?
C34 C29 C30 C31 -54.6(4) . . . . ?
N6 C30 C31 C32 -178.0(3) . . . . ?
C29 C30 C31 C32 57.9(4) . . . . ?
C30 C31 C32 C33 -59.2(5) . . . . ?
C31 C32 C33 C34 59.1(5) . . . . ?
C32 C33 C34 C29 -58.0(4) . . . . ?
N5 C29 C34 C33 179.4(3) . . . . ?
C30 C29 C34 C33 55.1(4) . . . . ?
C45 N5 C35 C37 -166.2(3) . . . . ?
C29 N5 C35 C37 69.1(3) . . . . ?
Mn2 N5 C35 C37 -46.6(3) . . . . ?
C37 N7 C36 C43 0.2(4) . . . . ?
Mn2 N7 C36 C43 177.8(2) . . . . ?
C36 N7 C37 C38 -1.4(4) . . . . ?
Mn2 N7 C37 C38 -179.3(2) . . . . ?
C36 N7 C37 C35 176.9(3) . . . . ?
Mn2 N7 C37 C35 -1.0(3) . . . . ?
N5 C35 C37 C38 -149.6(3) . . . . ?
N5 C35 C37 N7 32.1(4) . . . . ?
N7 C37 C38 C44 1.6(4) . . . . ?
C35 C37 C38 C44 -176.6(3) . . . . ?
C44 C39 C40 C41 0.0(6) . . . . ?
C39 C40 C41 C42 -0.8(6) . . . . ?
C40 C41 C42 C43 0.4(5) . . . . ?
N7 C36 C43 C42 -178.6(3) . . . . ?
N7 C36 C43 C44 0.7(4) . . . . ?
C41 C42 C43 C36 179.9(3) . . . . ?
C41 C42 C43 C44 0.7(5) . . . . ?
C40 C39 C44 C38 -179.2(3) . . . . ?
C40 C39 C44 C43 1.1(5) . . . . ?
C37 C38 C44 C39 179.6(3) . . . . ?
C37 C38 C44 C43 -0.7(4) . . . . ?
C36 C43 C44 C39 179.3(3) . . . . ?
C42 C43 C44 C39 -1.4(4) . . . . ?
C36 C43 C44 C38 -0.5(4) . . . . ?
C42 C43 C44 C38 178.8(3) . . . . ?
C56 N6 C46 C48 -166.6(3) . . . . ?
C30 N6 C46 C48 69.6(3) . . . . ?
Mn2 N6 C46 C48 -46.2(3) . . . . ?
C48 N8 C47 C54 -3.1(5) . . . . ?
Mn2 N8 C47 C54 167.1(2) . . . . ?
C47 N8 C48 C49 1.3(4) . . . . ?
Mn2 N8 C48 C49 -170.2(2) . . . . ?
C47 N8 C48 C46 177.0(3) . . . . ?
Mn2 N8 C48 C46 5.5(3) . . . . ?
N6 C46 C48 N8 27.2(4) . . . . ?
N6 C46 C48 C49 -157.2(3) . . . . ?
N8 C48 C49 C55 1.7(5) . . . . ?
C46 C48 C49 C55 -173.5(3) . . . . ?
C55 C50 C51 C52 -2.0(8) . . . . ?
C50 C51 C52 C53 -0.4(8) . . . . ?
C51 C52 C53 C54 2.5(7) . . . . ?
N8 C47 C54 C55 1.9(5) . . . . ?
N8 C47 C54 C53 -174.1(3) . . . . ?
C52 C53 C54 C47 173.7(4) . . . . ?
C52 C53 C54 C55 -2.2(6) . . . . ?
C47 C54 C55 C49 1.1(5) . . . . ?
C53 C54 C55 C49 177.2(3) . . . . ?
C47 C54 C55 C50 -176.3(3) . . . . ?
C53 C54 C55 C50 -0.2(5) . . . . ?
C48 C49 C55 C54 -2.9(5) . . . . ?
C48 C49 C55 C50 174.4(3) . . . . ?
C51 C50 C55 C54 2.3(6) . . . . ?
C51 C50 C55 C49 -174.9(4) . . . . ?
N11 C61 C63 N12 -8(3) . . . . ?
C62 C61 C63 N12 174(3) . . . . ?
N11 C61 C63 C62 178.3(7) . . . . ?
C61 C62 C63 N12 -31(11) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-isoBQDMEN-Mn(ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2056940'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C56 H64 Cl3 Mn2 N12 O14'
_chemical_formula_moiety         'C56 H64 Cl3 Mn2 N12 O14'
_chemical_formula_weight         1345.43
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.4506(18)
_cell_length_b                   13.8386(12)
_cell_length_c                   24.104(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.862(4)
_cell_angle_gamma                90.0000
_cell_volume                     6063.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12669
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.57
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2788.00
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  0.963

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            58369
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             13847
_reflns_number_gt                11669
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0809
_refine_ls_wR_factor_ref         0.2149
_refine_ls_wR_factor_gt          0.2073
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13847
_refine_ls_number_parameters     818
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0745P)²+18.8774P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.22728(3) 1.03284(4) 0.65060(2) 0.02622(15) Uani 1 1 d . . . . .
Mn2 Mn 0.35442(3) 1.00559(4) 0.72102(2) 0.02651(15) Uani 1 1 d . . . . .
Cl1 Cl 0.40271(6) 1.28511(8) 0.57931(5) 0.0409(3) Uani 1 1 d . . . . .
Cl2 Cl 0.01256(7) 0.69328(10) 0.51567(6) 0.0532(3) Uani 1 1 d . . . . .
Cl3 Cl 0.25105(8) 0.59082(15) 0.72232(9) 0.0803(6) Uani 1 1 d . . . . .
O1 O 0.31593(14) 1.08910(19) 0.66398(11) 0.0268(5) Uani 1 1 d . . . . .
O2 O 0.26179(15) 0.9512(2) 0.70613(11) 0.0291(6) Uani 1 1 d . . . . .
O3 O 0.4036(3) 1.2970(4) 0.6378(2) 0.0919(17) Uani 1 1 d . . . . .
O4 O 0.4041(2) 1.1858(3) 0.5625(2) 0.0629(11) Uani 1 1 d . . . . .
O5 O 0.3357(3) 1.3259(4) 0.5523(3) 0.114(2) Uani 1 1 d . . . . .
O6 O 0.4612(3) 1.3386(3) 0.5631(2) 0.0818(16) Uani 1 1 d . . . . .
O7 O -0.0048(3) 0.7840(4) 0.5403(2) 0.0755(13) Uani 1 1 d . . . . .
O8 O -0.0508(2) 0.6617(4) 0.4809(2) 0.0785(14) Uani 1 1 d . . . . .
O9 O 0.0703(4) 0.6999(7) 0.4886(4) 0.160(4) Uani 1 1 d . . . . .
O10 O 0.0298(6) 0.6304(6) 0.5606(3) 0.163(4) Uani 1 1 d . . . . .
O11 O 0.2302(3) 0.6623(4) 0.6814(3) 0.102(2) Uani 1 1 d . . . . .
O12 O 0.3210(3) 0.5957(5) 0.7484(4) 0.134(3) Uani 1 1 d . . . . .
O13 O 0.1978(4) 0.5463(7) 0.7434(5) 0.186(5) Uani 1 1 d . . . . .
O14 O 0.2651(9) 0.4995(7) 0.6875(4) 0.156(5) Uani 0.7 1 d . . P . .
O15 O 0.2369(13) 0.6427(17) 0.7725(7) 0.104(7) Uani 0.3 1 d . . P . .
N1 N 0.13127(19) 0.9506(3) 0.62382(16) 0.0351(8) Uani 1 1 d . . . . .
N2 N 0.17317(19) 1.1382(3) 0.59470(15) 0.0342(8) Uani 1 1 d . . . . .
N3 N 0.25740(18) 0.9546(2) 0.58846(14) 0.0289(7) Uani 1 1 d . . . . .
N4 N 0.18287(18) 1.1187(3) 0.70367(15) 0.0318(7) Uani 1 1 d . . . . .
N5 N 0.47034(19) 1.0383(3) 0.72650(16) 0.0347(8) Uani 1 1 d . . . . .
N6 N 0.3899(2) 0.9362(3) 0.80007(15) 0.0410(9) Uani 1 1 d . . . . .
N7 N 0.40160(17) 0.8860(2) 0.67115(14) 0.0289(7) Uani 1 1 d . . . . .
N8 N 0.33945(19) 1.1174(2) 0.78623(14) 0.0315(7) Uani 1 1 d . . . . .
N9 N 0.2322(4) 0.5408(5) 0.4534(3) 0.093(2) Uani 1 1 d . . . . .
N10 N 0.1244(4) 0.9761(5) 0.4360(2) 0.0814(18) Uani 1 1 d . . . . .
N11 N -0.109(2) 0.3796(9) 0.6939(5) 0.51(3) Uani 1 1 d . . . . .
N13 N 0.0236(7) 0.5281(16) 0.7577(9) 0.134(8) Uani 0.5 1 d . . P . .
N14 N 0.0084(6) 0.6288(14) 0.7979(7) 0.104(6) Uani 0.5 1 d . . P . .
C1 C 0.0887(2) 1.0015(3) 0.5736(2) 0.0395(10) Uani 1 1 d . . . . .
H1A H 0.036586 0.980895 0.567834 0.047 Uiso 1 1 calc R U . . .
H1B H 0.109083 0.984484 0.539419 0.047 Uiso 1 1 calc R U . . .
C2 C 0.0938(2) 1.1090(4) 0.5831(2) 0.0418(10) Uani 1 1 d . . . . .
H2A H 0.068073 1.143302 0.549393 0.050 Uiso 1 1 calc R U . . .
H2B H 0.069937 1.126624 0.615500 0.050 Uiso 1 1 calc R U . . .
C3 C 0.1586(2) 0.8550(3) 0.60783(19) 0.0362(9) Uani 1 1 d . . . . .
H3A H 0.117886 0.818173 0.585259 0.043 Uiso 1 1 calc R U . . .
H3B H 0.177686 0.817228 0.642097 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3137(2) 0.9769(3) 0.56315(16) 0.0300(8) Uani 1 1 d . . . . .
H4 H 0.339532 1.035554 0.572914 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2186(2) 0.8713(3) 0.57413(17) 0.0316(8) Uani 1 1 d . . . . .
C6 C 0.2366(3) 0.8094(3) 0.53466(19) 0.0376(9) Uani 1 1 d . . . . .
H6 H 0.208286 0.752661 0.524859 0.045 Uiso 1 1 calc R U . . .
C7 C 0.3230(4) 0.7667(4) 0.4697(2) 0.0578(14) Uani 1 1 d . . . . .
H7 H 0.298187 0.707580 0.459268 0.069 Uiso 1 1 calc R U . . .
C8 C 0.3837(4) 0.7917(5) 0.4475(3) 0.0673(17) Uani 1 1 d . . . . .
H8 H 0.401208 0.748133 0.422342 0.081 Uiso 1 1 calc R U . . .
C9 C 0.4209(3) 0.8784(5) 0.4602(2) 0.0573(14) Uani 1 1 d . . . . .
H9 H 0.461934 0.893882 0.442933 0.069 Uiso 1 1 calc R U . . .
C10 C 0.3985(3) 0.9418(4) 0.49773(19) 0.0426(11) Uani 1 1 d . . . . .
H10 H 0.423846 1.000933 0.506906 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3363(2) 0.9169(3) 0.52254(17) 0.0330(9) Uani 1 1 d . . . . .
C12 C 0.2975(3) 0.8301(3) 0.50848(18) 0.0378(10) Uani 1 1 d . . . . .
C13 C 0.0837(3) 0.9345(4) 0.6667(2) 0.0455(11) Uani 1 1 d . . . . .
H13A H 0.112996 0.906591 0.700635 0.055 Uiso 1 1 calc R U . . .
H13B H 0.043839 0.889919 0.651615 0.055 Uiso 1 1 calc R U . . .
H13C H 0.062724 0.996199 0.676046 0.055 Uiso 1 1 calc R U . . .
C14 C 0.1837(3) 1.2301(3) 0.62702(19) 0.0397(10) Uani 1 1 d . . . . .
H14A H 0.149052 1.279589 0.608464 0.048 Uiso 1 1 calc R U . . .
H14B H 0.234429 1.254102 0.628109 0.048 Uiso 1 1 calc R U . . .
C15 C 0.1732(2) 1.0942(3) 0.75454(18) 0.0337(9) Uani 1 1 d . . . . .
H15 H 0.180663 1.028669 0.765895 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1702(2) 1.2127(3) 0.68548(19) 0.0360(9) Uani 1 1 d . . . . .
C17 C 0.1499(2) 1.2824(4) 0.7205(2) 0.0407(10) Uani 1 1 d . . . . .
H17 H 0.141810 1.346933 0.707485 0.049 Uiso 1 1 calc R U . . .
C18 C 0.1233(3) 1.3274(4) 0.8150(2) 0.0514(13) Uani 1 1 d . . . . .
H18 H 0.116357 1.393368 0.804598 0.062 Uiso 1 1 calc R U . . .
C19 C 0.1163(3) 1.2975(5) 0.8678(2) 0.0537(14) Uani 1 1 d . . . . .
H19 H 0.103758 1.343529 0.893844 0.064 Uiso 1 1 calc R U . . .
C20 C 0.1271(3) 1.2002(4) 0.8847(2) 0.0501(13) Uani 1 1 d . . . . .
H20 H 0.122155 1.182000 0.921913 0.060 Uiso 1 1 calc R U . . .
C21 C 0.1445(2) 1.1318(4) 0.8483(2) 0.0422(10) Uani 1 1 d . . . . .
H21 H 0.151341 1.066199 0.859698 0.051 Uiso 1 1 calc R U . . .
C22 C 0.1521(2) 1.1607(3) 0.79284(19) 0.0368(9) Uani 1 1 d . . . . .
C23 C 0.1412(2) 1.2581(4) 0.7756(2) 0.0405(10) Uani 1 1 d . . . . .
C24 C 0.1989(3) 1.1543(4) 0.54051(18) 0.0407(10) Uani 1 1 d . . . . .
H24A H 0.251618 1.168915 0.547697 0.049 Uiso 1 1 calc R U . . .
H24B H 0.171933 1.208730 0.520693 0.049 Uiso 1 1 calc R U . . .
H24C H 0.190041 1.096010 0.517273 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5090(3) 0.9724(4) 0.7718(2) 0.0444(11) Uani 1 1 d . . . . .
H25A H 0.512776 0.906748 0.756246 0.053 Uiso 1 1 calc R U . . .
H25B H 0.559364 0.996575 0.785435 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4668(3) 0.9683(4) 0.8200(2) 0.0498(13) Uani 1 1 d . . . . .
H26A H 0.491352 0.922824 0.848929 0.060 Uiso 1 1 calc R U . . .
H26B H 0.466561 1.033016 0.837399 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4916(2) 1.0136(3) 0.6715(2) 0.0357(9) Uani 1 1 d . . . . .
H27A H 0.545798 1.015846 0.675111 0.043 Uiso 1 1 calc R U . . .
H27B H 0.470560 1.062033 0.643012 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3734(2) 0.8006(3) 0.65678(17) 0.0303(8) Uani 1 1 d . . . . .
H28 H 0.330169 0.781633 0.670410 0.036 Uiso 1 1 calc R U . . .
C29 C 0.4646(2) 0.9148(3) 0.65227(17) 0.0305(8) Uani 1 1 d . . . . .
C30 C 0.4979(2) 0.8575(3) 0.61830(18) 0.0323(8) Uani 1 1 d . . . . .
H30 H 0.541416 0.879187 0.606047 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4981(2) 0.7035(4) 0.56451(19) 0.0400(10) Uani 1 1 d . . . . .
H31 H 0.540081 0.722983 0.549407 0.048 Uiso 1 1 calc R U . . .
C32 C 0.4669(3) 0.6154(4) 0.5508(2) 0.0466(11) Uani 1 1 d . . . . .
H32 H 0.487404 0.574325 0.525931 0.056 Uiso 1 1 calc R U . . .
C33 C 0.4046(3) 0.5839(3) 0.5730(2) 0.0419(10) Uani 1 1 d . . . . .
H33 H 0.384419 0.521650 0.563701 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3737(2) 0.6433(3) 0.60764(19) 0.0366(9) Uani 1 1 d . . . . .
H34 H 0.331585 0.622632 0.622179 0.044 Uiso 1 1 calc R U . . .
C35 C 0.4043(2) 0.7356(3) 0.62198(17) 0.0305(8) Uani 1 1 d . . . . .
C36 C 0.4681(2) 0.7657(3) 0.60106(17) 0.0317(8) Uani 1 1 d . . . . .
C37 C 0.4915(3) 1.1393(3) 0.7403(2) 0.0473(12) Uani 1 1 d . . . . .
H37A H 0.460872 1.182664 0.713954 0.057 Uiso 1 1 calc R U . . .
H37B H 0.543353 1.148655 0.737320 0.057 Uiso 1 1 calc R U . . .
H37C H 0.484400 1.153685 0.778814 0.057 Uiso 1 1 calc R U . . .
C38 C 0.3416(3) 0.9707(3) 0.84033(19) 0.0439(11) Uani 1 1 d . . . . .
H38A H 0.291885 0.942101 0.830120 0.053 Uiso 1 1 calc R U . . .
H38B H 0.362457 0.949938 0.879071 0.053 Uiso 1 1 calc R U . . .
C39 C 0.3329(2) 1.2115(3) 0.77906(18) 0.0320(8) Uani 1 1 d . . . . .
H39 H 0.335637 1.237493 0.742998 0.038 Uiso 1 1 calc R U . . .
C40 C 0.3362(2) 1.0785(3) 0.83799(17) 0.0351(9) Uani 1 1 d . . . . .
C41 C 0.3258(2) 1.1351(3) 0.88249(18) 0.0371(9) Uani 1 1 d . . . . .
H41 H 0.323866 1.106236 0.917962 0.045 Uiso 1 1 calc R U . . .
C42 C 0.3063(3) 1.2986(4) 0.9195(2) 0.0433(11) Uani 1 1 d . . . . .
H42 H 0.304270 1.273622 0.955903 0.052 Uiso 1 1 calc R U . . .
C43 C 0.2977(3) 1.3958(4) 0.9094(2) 0.0502(13) Uani 1 1 d . . . . .
H43 H 0.288627 1.437300 0.938829 0.060 Uiso 1 1 calc R U . . .
C44 C 0.3019(3) 1.4348(4) 0.8567(2) 0.0486(12) Uani 1 1 d . . . . .
H44 H 0.296278 1.502497 0.850800 0.058 Uiso 1 1 calc R U . . .
C45 C 0.3142(2) 1.3766(3) 0.8135(2) 0.0400(10) Uani 1 1 d . . . . .
H45 H 0.317453 1.403502 0.777730 0.048 Uiso 1 1 calc R U . . .
C46 C 0.3221(2) 1.2756(3) 0.82253(18) 0.0338(9) Uani 1 1 d . . . . .
C47 C 0.3181(2) 1.2356(3) 0.87597(18) 0.0360(9) Uani 1 1 d . . . . .
C48 C 0.3836(4) 0.8285(3) 0.7963(2) 0.0589(16) Uani 1 1 d . . . . .
H48A H 0.399859 0.800249 0.833663 0.071 Uiso 1 1 calc R U . . .
H48B H 0.414634 0.804185 0.770189 0.071 Uiso 1 1 calc R U . . .
H48C H 0.332308 0.810489 0.782638 0.071 Uiso 1 1 calc R U . . .
C49 C 0.2132(4) 0.5195(5) 0.4940(3) 0.0663(17) Uani 1 1 d . . . . .
C50 C 0.1907(4) 0.4953(5) 0.5464(3) 0.0757(19) Uani 1 1 d . . . . .
H50A H 0.226953 0.451573 0.567827 0.091 Uiso 1 1 calc R U . . .
H50B H 0.142614 0.463392 0.538980 0.091 Uiso 1 1 calc R U . . .
H50C H 0.187247 0.554313 0.568288 0.091 Uiso 1 1 calc R U . . .
C51 C 0.1348(5) 0.9130(6) 0.4104(3) 0.077(2) Uani 1 1 d . . . . .
C52 C 0.1470(10) 0.8263(9) 0.3793(5) 0.183(7) Uani 1 1 d . . . . .
H52A H 0.189170 0.836155 0.360178 0.220 Uiso 1 1 calc R U . . .
H52B H 0.103061 0.812462 0.351319 0.220 Uiso 1 1 calc R U . . .
H52C H 0.156893 0.771742 0.405421 0.220 Uiso 1 1 calc R U . . .
C53 C -0.0595(19) 0.4033(11) 0.6661(5) 0.326(19) Uani 1 1 d . . . . .
C54 C -0.0065(14) 0.4374(18) 0.6291(6) 0.338(19) Uani 1 1 d . . . . .
H54A H 0.024983 0.383467 0.621785 0.405 Uiso 1 1 calc R U . . .
H54B H 0.024116 0.489502 0.648159 0.405 Uiso 1 1 calc R U . . .
H54C H -0.034091 0.461323 0.593419 0.405 Uiso 1 1 calc R U . . .
C57 C 0.0390(6) 0.5929(15) 0.7325(7) 0.076(4) Uani 0.5 1 d . . P . .
C58 C 0.0577(4) 0.6874(6) 0.7068(3) 0.079(2) Uani 1 1 d . . . . .
C59 C 0.0302(6) 0.6562(10) 0.7600(6) 0.058(3) Uani 0.5 1 d . . P . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.783(3) . ?
Mn1 O1 1.790(3) . ?
Mn1 N3 2.002(3) . ?
Mn1 N4 2.020(4) . ?
Mn1 N1 2.111(4) . ?
Mn1 N2 2.116(4) . ?
Mn1 Mn2 2.6762(8) . ?
Mn2 O1 1.843(3) . ?
Mn2 O2 1.845(3) . ?
Mn2 N6 2.134(4) . ?
Mn2 N5 2.168(4) . ?
Mn2 N8 2.256(3) . ?
Mn2 N7 2.302(3) . ?
Cl1 O5 1.413(5) . ?
Cl1 O3 1.416(5) . ?
Cl1 O6 1.417(4) . ?
Cl1 O4 1.434(4) . ?
Cl2 O9 1.344(6) . ?
Cl2 O10 1.384(6) . ?
Cl2 O8 1.387(4) . ?
Cl2 O7 1.447(5) . ?
Cl3 O13 1.332(6) . ?
Cl3 O12 1.338(6) . ?
Cl3 O11 1.403(5) . ?
Cl3 O15 1.469(18) . ?
Cl3 O14 1.563(11) . ?
O13 O15 1.62(2) . ?
N1 C13 1.483(6) . ?
N1 C3 1.490(6) . ?
N1 C1 1.501(6) . ?
N2 C24 1.481(6) . ?
N2 C14 1.486(6) . ?
N2 C2 1.498(6) . ?
N3 C4 1.328(5) . ?
N3 C5 1.370(5) . ?
N4 C15 1.314(6) . ?
N4 C16 1.379(6) . ?
N5 C37 1.473(6) . ?
N5 C27 1.485(6) . ?
N5 C25 1.505(6) . ?
N6 C26 1.486(7) . ?
N6 C48 1.496(6) . ?
N6 C38 1.504(6) . ?
N7 C28 1.314(5) . ?
N7 C29 1.377(5) . ?
N8 C39 1.316(5) . ?
N8 C40 1.369(5) . ?
N9 C49 1.134(9) . ?
N10 C51 1.104(9) . ?
N11 C53 1.27(4) . ?
N13 C57 1.145(19) . ?
N13 N14 1.75(3) . ?
N13 C59 1.78(3) . ?
N14 C59 1.126(17) . ?
N14 C57 1.83(2) . ?
C1 C2 1.506(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C5 1.499(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C11 1.401(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.363(6) . ?
C6 C12 1.409(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.365(9) . ?
C7 C12 1.421(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.423(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.492(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C22 1.405(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(6) . ?
C17 C23 1.406(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.365(8) . ?
C18 C23 1.427(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.412(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.366(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.426(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.414(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.505(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C29 1.502(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C35 1.415(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.360(6) . ?
C30 C36 1.418(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.365(7) . ?
C31 C36 1.411(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.416(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.365(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.414(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.421(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.495(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C46 1.413(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.368(6) . ?
C41 C47 1.405(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.371(8) . ?
C42 C47 1.409(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.366(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.419(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.415(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.435(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.452(12) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.51(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C57 C59 1.13(2) . ?
C57 C58 1.511(18) . ?
C58 C59 1.519(15) . ?

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 86.70(12) . . ?
O2 Mn1 N3 96.31(13) . . ?
O1 Mn1 N3 90.44(13) . . ?
O2 Mn1 N4 91.65(13) . . ?
O1 Mn1 N4 95.00(13) . . ?
N3 Mn1 N4 170.61(14) . . ?
O2 Mn1 N1 93.52(14) . . ?
O1 Mn1 N1 169.21(13) . . ?
N3 Mn1 N1 78.80(14) . . ?
N4 Mn1 N1 95.78(14) . . ?
O2 Mn1 N2 169.47(14) . . ?
O1 Mn1 N2 97.57(13) . . ?
N3 Mn1 N2 93.30(14) . . ?
N4 Mn1 N2 78.43(14) . . ?
N1 Mn1 N2 84.10(15) . . ?
O2 Mn1 Mn2 43.38(9) . . ?
O1 Mn1 Mn2 43.32(9) . . ?
N3 Mn1 Mn2 94.17(9) . . ?
N4 Mn1 Mn2 95.04(10) . . ?
N1 Mn1 Mn2 135.76(11) . . ?
N2 Mn1 Mn2 140.14(10) . . ?
O1 Mn2 O2 83.38(12) . . ?
O1 Mn2 N6 165.57(13) . . ?
O2 Mn2 N6 97.02(15) . . ?
O1 Mn2 N5 99.47(13) . . ?
O2 Mn2 N5 165.51(13) . . ?
N6 Mn2 N5 83.76(16) . . ?
O1 Mn2 N8 90.70(12) . . ?
O2 Mn2 N8 101.25(13) . . ?
N6 Mn2 N8 75.04(13) . . ?
N5 Mn2 N8 92.95(13) . . ?
O1 Mn2 N7 101.13(12) . . ?
O2 Mn2 N7 91.49(12) . . ?
N6 Mn2 N7 93.28(13) . . ?
N5 Mn2 N7 74.02(13) . . ?
N8 Mn2 N7 163.57(12) . . ?
O1 Mn2 Mn1 41.80(8) . . ?
O2 Mn2 Mn1 41.59(9) . . ?
N6 Mn2 Mn1 136.97(12) . . ?
N5 Mn2 Mn1 139.26(11) . . ?
N8 Mn2 Mn1 98.43(9) . . ?
N7 Mn2 Mn1 97.98(8) . . ?
O5 Cl1 O3 105.8(4) . . ?
O5 Cl1 O6 108.1(4) . . ?
O3 Cl1 O6 109.5(3) . . ?
O5 Cl1 O4 108.0(3) . . ?
O3 Cl1 O4 113.2(3) . . ?
O6 Cl1 O4 111.8(3) . . ?
O9 Cl2 O10 109.1(6) . . ?
O9 Cl2 O8 112.6(4) . . ?
O10 Cl2 O8 109.4(5) . . ?
O9 Cl2 O7 112.9(4) . . ?
O10 Cl2 O7 105.2(4) . . ?
O8 Cl2 O7 107.3(3) . . ?
O13 Cl3 O12 124.0(5) . . ?
O13 Cl3 O11 117.6(4) . . ?
O12 Cl3 O11 114.9(4) . . ?
O13 Cl3 O15 70.4(11) . . ?
O12 Cl3 O15 83.2(10) . . ?
O11 Cl3 O15 99.7(9) . . ?
O13 Cl3 O14 91.9(8) . . ?
O12 Cl3 O14 93.3(7) . . ?
O11 Cl3 O14 104.0(5) . . ?
O15 Cl3 O14 155.1(10) . . ?
Mn1 O1 Mn2 94.88(12) . . ?
Mn1 O2 Mn2 95.03(13) . . ?
Cl3 O13 O15 58.8(8) . . ?
Cl3 O15 O13 50.9(7) . . ?
C13 N1 C3 108.3(4) . . ?
C13 N1 C1 110.0(4) . . ?
C3 N1 C1 111.2(3) . . ?
C13 N1 Mn1 115.7(3) . . ?
C3 N1 Mn1 104.7(2) . . ?
C1 N1 Mn1 106.8(3) . . ?
C24 N2 C14 107.5(4) . . ?
C24 N2 C2 109.1(4) . . ?
C14 N2 C2 111.3(4) . . ?
C24 N2 Mn1 118.6(3) . . ?
C14 N2 Mn1 104.5(2) . . ?
C2 N2 Mn1 105.8(3) . . ?
C4 N3 C5 119.7(4) . . ?
C4 N3 Mn1 123.9(3) . . ?
C5 N3 Mn1 116.4(3) . . ?
C15 N4 C16 119.8(4) . . ?
C15 N4 Mn1 125.0(3) . . ?
C16 N4 Mn1 114.8(3) . . ?
C37 N5 C27 108.6(4) . . ?
C37 N5 C25 109.7(4) . . ?
C27 N5 C25 110.1(3) . . ?
C37 N5 Mn2 115.6(3) . . ?
C27 N5 Mn2 107.8(2) . . ?
C25 N5 Mn2 104.9(3) . . ?
C26 N6 C48 112.1(4) . . ?
C26 N6 C38 109.6(4) . . ?
C48 N6 C38 107.9(4) . . ?
C26 N6 Mn2 106.4(3) . . ?
C48 N6 Mn2 112.7(3) . . ?
C38 N6 Mn2 108.0(3) . . ?
C28 N7 C29 119.5(3) . . ?
C28 N7 Mn2 128.0(3) . . ?
C29 N7 Mn2 112.4(3) . . ?
C39 N8 C40 119.4(4) . . ?
C39 N8 Mn2 127.3(3) . . ?
C40 N8 Mn2 113.3(3) . . ?
C57 N13 N14 75.4(17) . . ?
C57 N13 C59 38.2(12) . . ?
N14 N13 C59 37.2(8) . . ?
C59 N14 N13 72.8(14) . . ?
C59 N14 C57 35.6(10) . . ?
N13 N14 C57 37.2(8) . . ?
N1 C1 C2 109.2(4) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 C1 109.2(4) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 C5 108.7(3) . . ?
N1 C3 H3A 109.9 . . ?
C5 C3 H3A 109.9 . . ?
N1 C3 H3B 109.9 . . ?
C5 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N3 C4 C11 122.2(4) . . ?
N3 C4 H4 118.9 . . ?
C11 C4 H4 118.9 . . ?
C6 C5 N3 121.8(4) . . ?
C6 C5 C3 125.1(4) . . ?
N3 C5 C3 113.1(4) . . ?
C5 C6 C12 119.5(4) . . ?
C5 C6 H6 120.2 . . ?
C12 C6 H6 120.2 . . ?
C8 C7 C12 119.2(6) . . ?
C8 C7 H7 120.4 . . ?
C12 C7 H7 120.4 . . ?
C7 C8 C9 122.6(5) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 118.5(5) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C4 C11 C12 118.3(4) . . ?
C4 C11 C10 120.5(4) . . ?
C12 C11 C10 121.2(4) . . ?
C11 C12 C6 118.5(4) . . ?
C11 C12 C7 118.2(5) . . ?
C6 C12 C7 123.3(5) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C16 109.2(4) . . ?
N2 C14 H14A 109.8 . . ?
C16 C14 H14A 109.8 . . ?
N2 C14 H14B 109.8 . . ?
C16 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
N4 C15 C22 122.7(4) . . ?
N4 C15 H15 118.6 . . ?
C22 C15 H15 118.6 . . ?
C17 C16 N4 121.0(4) . . ?
C17 C16 C14 125.0(4) . . ?
N4 C16 C14 113.9(4) . . ?
C16 C17 C23 120.0(5) . . ?
C16 C17 H17 120.0 . . ?
C23 C17 H17 120.0 . . ?
C19 C18 C23 119.1(5) . . ?
C19 C18 H18 120.4 . . ?
C23 C18 H18 120.4 . . ?
C18 C19 C20 121.8(5) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 118.7(5) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C15 C22 C23 118.3(4) . . ?
C15 C22 C21 121.0(4) . . ?
C23 C22 C21 120.7(4) . . ?
C17 C23 C22 118.1(4) . . ?
C17 C23 C18 123.0(5) . . ?
C22 C23 C18 118.9(5) . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N5 109.8(4) . . ?
C26 C25 H25A 109.7 . . ?
N5 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
N5 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N6 C26 C25 110.7(4) . . ?
N6 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N5 C27 C29 111.2(4) . . ?
N5 C27 H27A 109.4 . . ?
C29 C27 H27A 109.4 . . ?
N5 C27 H27B 109.4 . . ?
C29 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N7 C28 C35 123.2(4) . . ?
N7 C28 H28 118.4 . . ?
C35 C28 H28 118.4 . . ?
C30 C29 N7 121.7(4) . . ?
C30 C29 C27 123.8(4) . . ?
N7 C29 C27 114.5(4) . . ?
C29 C30 C36 120.4(4) . . ?
C29 C30 H30 119.8 . . ?
C36 C30 H30 119.8 . . ?
C32 C31 C36 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C36 C31 H31 119.9 . . ?
C31 C32 C33 121.3(4) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C28 122.4(4) . . ?
C34 C35 C36 119.9(4) . . ?
C28 C35 C36 117.8(4) . . ?
C31 C36 C30 123.8(4) . . ?
C31 C36 C35 118.6(4) . . ?
C30 C36 C35 117.6(4) . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 N6 109.6(4) . . ?
C40 C38 H38A 109.8 . . ?
N6 C38 H38A 109.8 . . ?
C40 C38 H38B 109.8 . . ?
N6 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
N8 C39 C46 123.0(4) . . ?
N8 C39 H39 118.5 . . ?
C46 C39 H39 118.5 . . ?
C41 C40 N8 121.6(4) . . ?
C41 C40 C38 123.9(4) . . ?
N8 C40 C38 114.4(4) . . ?
C40 C41 C47 120.3(4) . . ?
C40 C41 H41 119.8 . . ?
C47 C41 H41 119.8 . . ?
C43 C42 C47 120.1(5) . . ?
C43 C42 H42 119.9 . . ?
C47 C42 H42 119.9 . . ?
C42 C43 C44 121.3(5) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 120.5(5) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 119.4(5) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C39 C46 C47 117.8(4) . . ?
C39 C46 C45 121.9(4) . . ?
C47 C46 C45 120.3(4) . . ?
C41 C47 C42 123.7(4) . . ?
C41 C47 C46 117.9(4) . . ?
C42 C47 C46 118.4(4) . . ?
N6 C48 H48A 109.5 . . ?
N6 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N9 C49 C50 178.1(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N10 C51 C52 176.5(10) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N11 C53 C54 174(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C59 C57 N13 102.9(19) . . ?
C59 C57 C58 68.5(13) . . ?
N13 C57 C58 171(2) . . ?
C59 C57 N14 35.6(9) . . ?
N13 C57 N14 67.4(15) . . ?
C58 C57 N14 104.1(14) . . ?
C57 C58 C59 43.7(8) . . ?
N14 C59 C57 108.8(17) . . ?
N14 C59 C58 176.3(18) . . ?
C57 C59 C58 67.8(12) . . ?
N14 C59 N13 69.9(13) . . ?
C57 C59 N13 38.9(10) . . ?
C58 C59 N13 106.7(13) . . ?

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 0.68(12) . . . . ?
N3 Mn1 O1 Mn2 -95.61(13) . . . . ?
N4 Mn1 O1 Mn2 92.05(14) . . . . ?
N1 Mn1 O1 Mn2 -90.8(7) . . . . ?
N2 Mn1 O1 Mn2 171.00(13) . . . . ?
O2 Mn2 O1 Mn1 -0.66(12) . . . . ?
N6 Mn2 O1 Mn1 -93.1(6) . . . . ?
N5 Mn2 O1 Mn1 164.99(13) . . . . ?
N8 Mn2 O1 Mn1 -101.91(13) . . . . ?
N7 Mn2 O1 Mn1 89.56(13) . . . . ?
O1 Mn1 O2 Mn2 -0.68(12) . . . . ?
N3 Mn1 O2 Mn2 89.40(13) . . . . ?
N4 Mn1 O2 Mn2 -95.60(14) . . . . ?
N1 Mn1 O2 Mn2 168.51(13) . . . . ?
N2 Mn1 O2 Mn2 -115.0(7) . . . . ?
O1 Mn2 O2 Mn1 0.66(12) . . . . ?
N6 Mn2 O2 Mn1 166.14(13) . . . . ?
N5 Mn2 O2 Mn1 -101.6(5) . . . . ?
N8 Mn2 O2 Mn1 90.06(13) . . . . ?
N7 Mn2 O2 Mn1 -100.37(13) . . . . ?
O12 Cl3 O13 O15 66.9(10) . . . . ?
O11 Cl3 O13 O15 -90.9(10) . . . . ?
O14 Cl3 O13 O15 162.2(9) . . . . ?
O12 Cl3 O15 O13 -129.8(5) . . . . ?
O11 Cl3 O15 O13 116.0(5) . . . . ?
O14 Cl3 O15 O13 -47(3) . . . . ?
C57 N13 N14 C59 -1.5(11) . . . . ?
C59 N13 N14 C57 1.5(11) . . . . ?
C13 N1 C1 C2 87.3(4) . . . . ?
C3 N1 C1 C2 -152.8(4) . . . . ?
Mn1 N1 C1 C2 -39.1(4) . . . . ?
C24 N2 C2 C1 85.3(5) . . . . ?
C14 N2 C2 C1 -156.2(4) . . . . ?
Mn1 N2 C2 C1 -43.2(4) . . . . ?
N1 C1 C2 N2 56.6(5) . . . . ?
C13 N1 C3 C5 -168.3(3) . . . . ?
C1 N1 C3 C5 70.8(4) . . . . ?
Mn1 N1 C3 C5 -44.2(4) . . . . ?
C5 N3 C4 C11 -1.3(6) . . . . ?
Mn1 N3 C4 C11 175.5(3) . . . . ?
C4 N3 C5 C6 0.6(6) . . . . ?
Mn1 N3 C5 C6 -176.4(3) . . . . ?
C4 N3 C5 C3 178.1(4) . . . . ?
Mn1 N3 C5 C3 1.1(4) . . . . ?
N1 C3 C5 C6 -152.6(4) . . . . ?
N1 C3 C5 N3 30.1(5) . . . . ?
N3 C5 C6 C12 1.3(6) . . . . ?
C3 C5 C6 C12 -175.8(4) . . . . ?
C12 C7 C8 C9 -1.7(10) . . . . ?
C7 C8 C9 C10 2.0(10) . . . . ?
C8 C9 C10 C11 -0.6(8) . . . . ?
N3 C4 C11 C12 0.0(6) . . . . ?
N3 C4 C11 C10 -177.9(4) . . . . ?
C9 C10 C11 C4 176.7(4) . . . . ?
C9 C10 C11 C12 -1.1(7) . . . . ?
C4 C11 C12 C6 1.8(6) . . . . ?
C10 C11 C12 C6 179.7(4) . . . . ?
C4 C11 C12 C7 -176.5(4) . . . . ?
C10 C11 C12 C7 1.4(7) . . . . ?
C5 C6 C12 C11 -2.5(6) . . . . ?
C5 C6 C12 C7 175.8(5) . . . . ?
C8 C7 C12 C11 -0.1(8) . . . . ?
C8 C7 C12 C6 -178.3(5) . . . . ?
C24 N2 C14 C16 -170.8(4) . . . . ?
C2 N2 C14 C16 69.8(4) . . . . ?
Mn1 N2 C14 C16 -43.9(4) . . . . ?
C16 N4 C15 C22 -2.0(6) . . . . ?
Mn1 N4 C15 C22 170.4(3) . . . . ?
C15 N4 C16 C17 2.3(6) . . . . ?
Mn1 N4 C16 C17 -170.8(3) . . . . ?
C15 N4 C16 C14 179.8(4) . . . . ?
Mn1 N4 C16 C14 6.7(5) . . . . ?
N2 C14 C16 C17 -156.3(4) . . . . ?
N2 C14 C16 N4 26.3(5) . . . . ?
N4 C16 C17 C23 -0.6(7) . . . . ?
C14 C16 C17 C23 -177.8(4) . . . . ?
C23 C18 C19 C20 0.7(7) . . . . ?
C18 C19 C20 C21 -0.6(8) . . . . ?
C19 C20 C21 C22 0.5(7) . . . . ?
N4 C15 C22 C23 -0.1(6) . . . . ?
N4 C15 C22 C21 -178.0(4) . . . . ?
C20 C21 C22 C15 177.2(4) . . . . ?
C20 C21 C22 C23 -0.6(7) . . . . ?
C16 C17 C23 C22 -1.5(6) . . . . ?
C16 C17 C23 C18 177.3(4) . . . . ?
C15 C22 C23 C17 1.8(6) . . . . ?
C21 C22 C23 C17 179.7(4) . . . . ?
C15 C22 C23 C18 -177.0(4) . . . . ?
C21 C22 C23 C18 0.8(6) . . . . ?
C19 C18 C23 C17 -179.7(4) . . . . ?
C19 C18 C23 C22 -0.9(7) . . . . ?
C37 N5 C25 C26 83.5(5) . . . . ?
C27 N5 C25 C26 -157.0(4) . . . . ?
Mn2 N5 C25 C26 -41.3(4) . . . . ?
C48 N6 C26 C25 83.5(5) . . . . ?
C38 N6 C26 C25 -156.6(4) . . . . ?
Mn2 N6 C26 C25 -40.1(4) . . . . ?
N5 C25 C26 N6 56.9(5) . . . . ?
C37 N5 C27 C29 -174.2(3) . . . . ?
C25 N5 C27 C29 65.6(4) . . . . ?
Mn2 N5 C27 C29 -48.2(4) . . . . ?
C29 N7 C28 C35 -0.5(6) . . . . ?
Mn2 N7 C28 C35 174.6(3) . . . . ?
C28 N7 C29 C30 1.0(6) . . . . ?
Mn2 N7 C29 C30 -174.9(3) . . . . ?
C28 N7 C29 C27 -179.9(4) . . . . ?
Mn2 N7 C29 C27 4.2(4) . . . . ?
N5 C27 C29 C30 -152.4(4) . . . . ?
N5 C27 C29 N7 28.6(5) . . . . ?
N7 C29 C30 C36 0.3(6) . . . . ?
C27 C29 C30 C36 -178.7(4) . . . . ?
C36 C31 C32 C33 -0.5(7) . . . . ?
C31 C32 C33 C34 1.6(8) . . . . ?
C32 C33 C34 C35 -0.7(7) . . . . ?
C33 C34 C35 C28 178.6(4) . . . . ?
C33 C34 C35 C36 -1.2(6) . . . . ?
N7 C28 C35 C34 179.0(4) . . . . ?
N7 C28 C35 C36 -1.2(6) . . . . ?
C32 C31 C36 C30 178.7(4) . . . . ?
C32 C31 C36 C35 -1.4(7) . . . . ?
C29 C30 C36 C31 178.0(4) . . . . ?
C29 C30 C36 C35 -1.9(6) . . . . ?
C34 C35 C36 C31 2.2(6) . . . . ?
C28 C35 C36 C31 -177.6(4) . . . . ?
C34 C35 C36 C30 -177.9(4) . . . . ?
C28 C35 C36 C30 2.3(6) . . . . ?
C26 N6 C38 C40 67.1(5) . . . . ?
C48 N6 C38 C40 -170.6(4) . . . . ?
Mn2 N6 C38 C40 -48.5(5) . . . . ?
C40 N8 C39 C46 -0.5(6) . . . . ?
Mn2 N8 C39 C46 178.6(3) . . . . ?
C39 N8 C40 C41 0.5(6) . . . . ?
Mn2 N8 C40 C41 -178.7(3) . . . . ?
C39 N8 C40 C38 177.9(4) . . . . ?
Mn2 N8 C40 C38 -1.3(5) . . . . ?
N6 C38 C40 C41 -150.4(4) . . . . ?
N6 C38 C40 N8 32.4(6) . . . . ?
N8 C40 C41 C47 0.0(7) . . . . ?
C38 C40 C41 C47 -177.1(4) . . . . ?
C47 C42 C43 C44 -1.4(7) . . . . ?
C42 C43 C44 C45 0.6(8) . . . . ?
C43 C44 C45 C46 0.4(7) . . . . ?
N8 C39 C46 C47 -0.1(6) . . . . ?
N8 C39 C46 C45 -179.1(4) . . . . ?
C44 C45 C46 C39 178.3(4) . . . . ?
C44 C45 C46 C47 -0.7(6) . . . . ?
C40 C41 C47 C42 179.1(4) . . . . ?
C40 C41 C47 C46 -0.6(6) . . . . ?
C43 C42 C47 C41 -178.6(4) . . . . ?
C43 C42 C47 C46 1.2(7) . . . . ?
C39 C46 C47 C41 0.6(6) . . . . ?
C45 C46 C47 C41 179.6(4) . . . . ?
C39 C46 C47 C42 -179.1(4) . . . . ?
C45 C46 C47 C42 -0.1(6) . . . . ?
N14 N13 C57 C59 1.5(11) . . . . ?
C59 N13 C57 N14 -1.5(11) . . . . ?
N13 N14 C57 C59 -177.5(18) . . . . ?
C59 N14 C57 N13 177.5(18) . . . . ?
C59 N14 C57 C58 -1.5(12) . . . . ?
N13 N14 C57 C58 -179.0(14) . . . . ?
N14 C57 C58 C59 0.9(7) . . . . ?
N13 N14 C59 C57 1.6(12) . . . . ?
C57 N14 C59 N13 -1.6(12) . . . . ?
N13 C57 C59 N14 -2.3(17) . . . . ?
C58 C57 C59 N14 178.5(12) . . . . ?
N13 C57 C59 C58 179.2(13) . . . . ?
N14 C57 C59 C58 -178.5(12) . . . . ?
C58 C57 C59 N13 -179.2(13) . . . . ?
N14 C57 C59 N13 2.3(17) . . . . ?
C57 C58 C59 N13 0.5(8) . . . . ?
C57 N13 C59 N14 177.7(18) . . . . ?
N14 N13 C59 C57 -177.7(17) . . . . ?
C57 N13 C59 C58 -0.8(12) . . . . ?
N14 N13 C59 C58 -178.4(12) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-isoTQA-Mn(ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2056939'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C68 H62 Cl3 Mn2 N12 O15'
_chemical_formula_moiety         'C68 H62 Cl3 Mn2 N12 O15'
_chemical_formula_weight         1503.54
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
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
#------------------------------------------------------------------------------
_cell_length_a                   14.7283(10)
_cell_length_b                   22.1188(14)
_cell_length_c                   21.6214(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.584(3)
_cell_angle_gamma                90.0000
_cell_volume                     6900.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8689
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3100.00
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  0.946

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            33906
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.081
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14719
_reflns_number_gt                12963
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_max     0.864
_reflns_Friedel_fraction_full    0.890

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.2129
_refine_ls_wR_factor_gt          0.1958
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14719
_refine_ls_number_parameters     932
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1185P)²+8.2708P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 4749 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.480(7)

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.23551(6) -0.03479(5) 0.90142(5) 0.0444(2) Uani 1 1 d . . . . .
Mn2 Mn 0.30442(6) 0.05562(4) 0.97623(5) 0.0420(2) Uani 1 1 d . . . . .
Cl1 Cl 0.04487(14) -0.05177(11) 1.09844(10) 0.0631(5) Uani 1 1 d . . . . .
Cl2 Cl 0.51478(13) 0.06078(11) 0.79450(10) 0.0625(5) Uani 1 1 d . . . . .
Cl3 Cl 0.2843(4) 0.24880(14) 1.20559(17) 0.1227(16) Uani 1 1 d . . . . .
O1 O 0.2869(3) 0.0370(2) 0.8922(2) 0.0464(10) Uani 1 1 d . . . . .
O2 O 0.2516(3) -0.0189(2) 0.9835(2) 0.0435(10) Uani 1 1 d . . . . .
O3 O 0.0016(8) -0.0915(5) 1.1319(5) 0.126(4) Uani 1 1 d . . . . .
O4 O 0.1370(7) -0.0650(7) 1.1022(9) 0.185(7) Uani 1 1 d . . . . .
O5 O 0.0002(10) -0.0485(5) 1.0359(4) 0.142(5) Uani 1 1 d . . . . .
O6 O 0.0434(8) 0.0077(5) 1.1243(5) 0.122(4) Uani 1 1 d . . . . .
O7 O 0.5660(7) 0.0953(5) 0.7590(4) 0.112(3) Uani 1 1 d . . . . .
O8 O 0.5746(8) 0.0447(5) 0.8517(4) 0.116(3) Uani 1 1 d . . . . .
O9 O 0.4447(11) 0.0913(10) 0.8135(8) 0.221(9) Uani 1 1 d . . . . .
O10 O 0.4799(8) 0.0112(5) 0.7572(4) 0.131(4) Uani 1 1 d . . . . .
O11 O 0.281(3) 0.1915(6) 1.2065(13) 0.218(14) Uani 0.8 1 d . . P . .
O12 O 0.3052(9) 0.2780(6) 1.1551(6) 0.159(6) Uani 1 1 d . . . . .
O13 O 0.2656(15) 0.2839(8) 1.2518(8) 0.218(9) Uani 1 1 d . . . . .
O14 O 0.384(3) 0.2250(16) 1.2387(16) 0.26(2) Uani 0.6 1 d . . P . .
O15 O 0.184(3) 0.2259(15) 1.1783(18) 0.28(3) Uani 0.6 1 d . . P . .
O16 O -0.008(3) -0.2532(15) 0.6933(11) 0.169(15) Uani 0.45 1 d . . P . .
O17 O -0.161(6) 0.2347(15) 1.1828(15) 0.25(4) Uani 0.3 1 d . . P . .
O18 O 0.578(2) -0.1964(16) 1.1682(16) 0.093(9) Uani 0.25 1 d . . P . .
N1 N 0.2135(4) -0.0547(3) 0.8063(3) 0.0505(13) Uani 1 1 d . . . . .
N2 N 0.1794(4) -0.1180(3) 0.9071(3) 0.0456(12) Uani 1 1 d . . . . .
N3 N 0.3549(4) -0.0814(3) 0.9006(3) 0.0472(12) Uani 1 1 d . . . . .
N4 N 0.1056(4) -0.0027(3) 0.8725(3) 0.0486(12) Uani 1 1 d . . . . .
N5 N 0.3253(4) 0.0766(3) 1.0742(3) 0.0429(11) Uani 1 1 d . . . . .
N6 N 0.3584(4) 0.1403(3) 0.9701(3) 0.0443(11) Uani 1 1 d . . . . .
N7 N 0.4496(4) 0.0252(3) 1.0182(3) 0.0414(11) Uani 1 1 d . . . . .
N8 N 0.1766(4) 0.1103(3) 0.9833(3) 0.0465(12) Uani 1 1 d . . . . .
N9 N 0.3651(9) -0.1411(6) 1.0911(6) 0.108(4) Uani 1 1 d . . . . .
N10 N 0.1619(10) 0.1780(7) 0.7934(6) 0.120(4) Uani 1 1 d . . . . .
N11 N 0.6085(13) 0.1227(7) 1.1860(10) 0.168(8) Uani 1 1 d . . . . .
N12 N -0.0754(18) 0.0948(14) 1.2194(12) 0.265(17) Uani 1 1 d . . . . .
C1 C 0.1603(6) -0.1133(4) 0.7927(4) 0.0611(19) Uani 1 1 d . . . . .
H1A H 0.095080 -0.104111 0.772960 0.073 Uiso 1 1 calc R U . . .
H1B H 0.187249 -0.137376 0.762318 0.073 Uiso 1 1 calc R U . . .
C2 C 0.1738(5) -0.1450(3) 0.9607(4) 0.0487(15) Uani 1 1 d . . . . .
H2 H 0.184579 -0.121811 0.998455 0.058 Uiso 1 1 calc R U . . .
C3 C 0.1623(5) -0.1495(3) 0.8510(4) 0.0515(16) Uani 1 1 d . . . . .
C4 C 0.1428(5) -0.2105(4) 0.8502(5) 0.0603(19) Uani 1 1 d . . . . .
H4 H 0.132737 -0.232194 0.811458 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1202(6) -0.3031(4) 0.9083(7) 0.080(3) Uani 1 1 d . . . . .
H5 H 0.111218 -0.326522 0.870746 0.096 Uiso 1 1 calc R U . . .
C6 C 0.1163(7) -0.3295(5) 0.9655(8) 0.090(4) Uani 1 1 d . . . . .
H6 H 0.104032 -0.371606 0.966635 0.108 Uiso 1 1 calc R U . . .
C7 C 0.1298(7) -0.2966(5) 1.0220(7) 0.086(4) Uani 1 1 d . . . . .
H7 H 0.126745 -0.316465 1.060445 0.103 Uiso 1 1 calc R U . . .
C8 C 0.1477(6) -0.2345(4) 1.0219(5) 0.070(3) Uani 1 1 d . . . . .
H8 H 0.156433 -0.211659 1.059842 0.084 Uiso 1 1 calc R U . . .
C9 C 0.1524(5) -0.2069(3) 0.9640(4) 0.0552(18) Uani 1 1 d . . . . .
C10 C 0.1378(5) -0.2408(4) 0.9069(5) 0.063(2) Uani 1 1 d . . . . .
C11 C 0.3061(6) -0.0567(4) 0.7895(4) 0.062(2) Uani 1 1 d . . . . .
H11A H 0.327943 -0.015161 0.783831 0.074 Uiso 1 1 calc R U . . .
H11B H 0.302377 -0.078916 0.749297 0.074 Uiso 1 1 calc R U . . .
C12 C 0.4095(5) -0.1056(3) 0.9499(4) 0.0500(15) Uani 1 1 d . . . . .
H12 H 0.393649 -0.101602 0.990204 0.060 Uiso 1 1 calc R U . . .
C13 C 0.3737(5) -0.0884(3) 0.8420(4) 0.0523(16) Uani 1 1 d . . . . .
C14 C 0.4504(6) -0.1195(4) 0.8327(5) 0.063(2) Uani 1 1 d . . . . .
H14 H 0.461513 -0.124747 0.791228 0.076 Uiso 1 1 calc R U . . .
C15 C 0.5928(6) -0.1757(4) 0.8781(6) 0.078(3) Uani 1 1 d . . . . .
H15 H 0.607290 -0.181894 0.837720 0.094 Uiso 1 1 calc R U . . .
C16 C 0.6500(7) -0.1980(4) 0.9312(7) 0.088(4) Uani 1 1 d . . . . .
H16 H 0.705581 -0.218073 0.927176 0.105 Uiso 1 1 calc R U . . .
C17 C 0.6287(7) -0.1921(5) 0.9909(7) 0.082(3) Uani 1 1 d . . . . .
H17 H 0.669032 -0.208880 1.026606 0.099 Uiso 1 1 calc R U . . .
C18 C 0.5498(5) -0.1622(4) 0.9983(5) 0.067(2) Uani 1 1 d . . . . .
H18 H 0.535369 -0.158267 1.039013 0.081 Uiso 1 1 calc R U . . .
C19 C 0.4908(5) -0.1375(4) 0.9451(5) 0.0586(19) Uani 1 1 d . . . . .
C20 C 0.5117(5) -0.1433(4) 0.8840(5) 0.060(2) Uani 1 1 d . . . . .
C21 C 0.1596(6) -0.0028(4) 0.7746(4) 0.0587(18) Uani 1 1 d . . . . .
H21A H 0.132698 -0.013240 0.730182 0.070 Uiso 1 1 calc R U . . .
H21B H 0.200672 0.032672 0.774815 0.070 Uiso 1 1 calc R U . . .
C22 C 0.0442(5) 0.0064(3) 0.9086(4) 0.0485(14) Uani 1 1 d . . . . .
H22 H 0.059581 -0.004762 0.951836 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0841(5) 0.0118(4) 0.8090(4) 0.0539(16) Uani 1 1 d . . . . .
C24 C 0.0016(6) 0.0383(4) 0.7830(4) 0.0602(19) Uani 1 1 d . . . . .
H24 H -0.011463 0.048794 0.739533 0.072 Uiso 1 1 calc R U . . .
C25 C -0.1492(6) 0.0796(5) 0.7965(6) 0.077(3) Uani 1 1 d . . . . .
H25 H -0.163122 0.092103 0.753548 0.092 Uiso 1 1 calc R U . . .
C26 C -0.2109(6) 0.0902(5) 0.8341(6) 0.082(3) Uani 1 1 d . . . . .
H26 H -0.267441 0.110443 0.817656 0.098 Uiso 1 1 calc R U . . .
C27 C -0.1907(6) 0.0708(4) 0.8986(6) 0.078(3) Uani 1 1 d . . . . .
H27 H -0.234887 0.077238 0.924492 0.094 Uiso 1 1 calc R U . . .
C28 C -0.1078(5) 0.0430(4) 0.9235(5) 0.061(2) Uani 1 1 d . . . . .
H28 H -0.094230 0.031135 0.966583 0.073 Uiso 1 1 calc R U . . .
C29 C -0.0434(5) 0.0323(3) 0.8848(4) 0.0553(17) Uani 1 1 d . . . . .
C30 C -0.0644(5) 0.0503(4) 0.8205(5) 0.061(2) Uani 1 1 d . . . . .
C31 C 0.3767(5) 0.1354(4) 1.0858(4) 0.0536(16) Uani 1 1 d . . . . .
H31A H 0.441887 0.126884 1.105995 0.064 Uiso 1 1 calc R U . . .
H31B H 0.349125 0.159700 1.115803 0.064 Uiso 1 1 calc R U . . .
C32 C 0.3606(5) 0.1680(3) 0.9166(4) 0.0472(14) Uani 1 1 d . . . . .
H32 H 0.347870 0.145561 0.878324 0.057 Uiso 1 1 calc R U . . .
C33 C 0.3752(5) 0.1725(3) 1.0264(3) 0.0475(14) Uani 1 1 d . . . . .
C34 C 0.3917(5) 0.2321(3) 1.0283(4) 0.0536(17) Uani 1 1 d . . . . .
H34 H 0.399631 0.253497 1.067153 0.064 Uiso 1 1 calc R U . . .
C35 C 0.4155(6) 0.3256(4) 0.9691(6) 0.070(2) Uani 1 1 d . . . . .
H35 H 0.425599 0.348878 1.006774 0.084 Uiso 1 1 calc R U . . .
C36 C 0.4184(6) 0.3524(4) 0.9123(6) 0.074(3) Uani 1 1 d . . . . .
H36 H 0.432199 0.394284 0.911624 0.088 Uiso 1 1 calc R U . . .
C37 C 0.4022(6) 0.3207(4) 0.8561(6) 0.073(3) Uani 1 1 d . . . . .
H37 H 0.403872 0.341089 0.817639 0.087 Uiso 1 1 calc R U . . .
C38 C 0.3834(6) 0.2596(4) 0.8557(5) 0.065(2) Uani 1 1 d . . . . .
H38 H 0.372116 0.237474 0.817218 0.078 Uiso 1 1 calc R U . . .
C39 C 0.3814(5) 0.2301(4) 0.9145(4) 0.0521(16) Uani 1 1 d . . . . .
C40 C 0.3973(5) 0.2634(3) 0.9708(4) 0.0557(17) Uani 1 1 d . . . . .
C41 C 0.3783(5) 0.0265(4) 1.1091(3) 0.0499(15) Uani 1 1 d . . . . .
H41A H 0.338122 -0.009577 1.107293 0.060 Uiso 1 1 calc R U . . .
H41B H 0.399079 0.038067 1.153934 0.060 Uiso 1 1 calc R U . . .
C42 C 0.5196(5) 0.0135(3) 0.9893(3) 0.0438(13) Uani 1 1 d . . . . .
H42 H 0.512751 0.024192 0.946063 0.053 Uiso 1 1 calc R U . . .
C43 C 0.4607(4) 0.0118(3) 1.0812(3) 0.0461(14) Uani 1 1 d . . . . .
C44 C 0.5392(5) -0.0158(4) 1.1140(4) 0.0530(16) Uani 1 1 d . . . . .
H44 H 0.543900 -0.025337 1.157370 0.064 Uiso 1 1 calc R U . . .
C45 C 0.6940(6) -0.0611(4) 1.1145(4) 0.062(2) Uani 1 1 d . . . . .
H45 H 0.700848 -0.072595 1.157467 0.075 Uiso 1 1 calc R U . . .
C46 C 0.7623(6) -0.0743(5) 1.0822(5) 0.069(2) Uani 1 1 d . . . . .
H46 H 0.815777 -0.095767 1.102850 0.083 Uiso 1 1 calc R U . . .
C47 C 0.7543(5) -0.0566(4) 1.0186(5) 0.062(2) Uani 1 1 d . . . . .
H47 H 0.803504 -0.064985 0.997346 0.074 Uiso 1 1 calc R U . . .
C48 C 0.6753(5) -0.0268(4) 0.9864(4) 0.0535(16) Uani 1 1 d . . . . .
H48 H 0.669929 -0.015332 0.943523 0.064 Uiso 1 1 calc R U . . .
C49 C 0.6026(5) -0.0139(3) 1.0194(3) 0.0460(14) Uani 1 1 d . . . . .
C50 C 0.6126(5) -0.0301(4) 1.0840(4) 0.0527(16) Uani 1 1 d . . . . .
C51 C 0.2325(5) 0.0799(4) 1.0928(3) 0.0503(15) Uani 1 1 d . . . . .
H51A H 0.239354 0.100445 1.134157 0.060 Uiso 1 1 calc R U . . .
H51B H 0.209435 0.038442 1.097414 0.060 Uiso 1 1 calc R U . . .
C52 C 0.1157(5) 0.1368(3) 0.9381(4) 0.0473(14) Uani 1 1 d . . . . .
H52 H 0.125474 0.134714 0.896066 0.057 Uiso 1 1 calc R U . . .
C53 C 0.1628(5) 0.1139(3) 1.0441(3) 0.0477(14) Uani 1 1 d . . . . .
C54 C 0.0901(5) 0.1437(4) 1.0601(4) 0.0526(16) Uani 1 1 d . . . . .
H54 H 0.084655 0.146614 1.103016 0.063 Uiso 1 1 calc R U . . .
C55 C -0.0576(5) 0.2010(4) 1.0226(5) 0.063(2) Uani 1 1 d . . . . .
H55 H -0.067654 0.204253 1.064482 0.075 Uiso 1 1 calc R U . . .
C56 C -0.1197(6) 0.2257(4) 0.9738(5) 0.069(2) Uani 1 1 d . . . . .
H56 H -0.173422 0.245249 0.982028 0.082 Uiso 1 1 calc R U . . .
C57 C -0.1058(6) 0.2227(4) 0.9126(5) 0.065(2) Uani 1 1 d . . . . .
H57 H -0.149889 0.240145 0.879265 0.078 Uiso 1 1 calc R U . . .
C58 C -0.0284(5) 0.1945(4) 0.8996(4) 0.0568(18) Uani 1 1 d . . . . .
H58 H -0.018832 0.192819 0.857467 0.068 Uiso 1 1 calc R U . . .
C59 C 0.0371(4) 0.1679(3) 0.9493(4) 0.0485(14) Uani 1 1 d . . . . .
C60 C 0.0216(5) 0.1707(3) 1.0109(4) 0.0521(16) Uani 1 1 d . . . . .
C61 C 0.3343(11) -0.1393(12) 1.1341(7) 0.149(8) Uani 1 1 d . . . . .
C62 C 0.2885(19) -0.138(2) 1.1884(11) 0.29(2) Uani 1 1 d . . . . .
H62A H 0.332698 -0.124466 1.225974 0.343 Uiso 1 1 calc R U . . .
H62B H 0.266546 -0.178755 1.195826 0.343 Uiso 1 1 calc R U . . .
H62C H 0.235778 -0.110207 1.179815 0.343 Uiso 1 1 calc R U . . .
C63 C 0.1141(10) 0.1977(6) 0.7510(6) 0.093(3) Uani 1 1 d . . . . .
C64 C 0.0550(19) 0.2243(9) 0.6992(10) 0.184(12) Uani 1 1 d . . . . .
H64A H 0.073655 0.266404 0.694984 0.221 Uiso 1 1 calc R U . . .
H64B H -0.008890 0.223135 0.705712 0.221 Uiso 1 1 calc R U . . .
H64C H 0.059126 0.202000 0.660694 0.221 Uiso 1 1 calc R U . . .
C65 C 0.6503(10) 0.0983(6) 1.2272(8) 0.102(4) Uani 1 1 d . . . . .
C66 C 0.7010(9) 0.0653(7) 1.2784(8) 0.111(5) Uani 1 1 d . . . . .
H66A H 0.767245 0.067802 1.277771 0.133 Uiso 1 1 calc R U . . .
H66B H 0.681253 0.022953 1.274979 0.133 Uiso 1 1 calc R U . . .
H66C H 0.689783 0.082356 1.318015 0.133 Uiso 1 1 calc R U . . .
C67 C -0.1194(11) 0.0884(7) 1.1716(7) 0.108(5) Uani 1 1 d . . . . .
C68 C -0.1649(11) 0.0853(7) 1.1091(7) 0.108(4) Uani 1 1 d . . . . .
H68A H -0.120124 0.076334 1.082399 0.130 Uiso 1 1 calc R U . . .
H68B H -0.195034 0.124158 1.096360 0.130 Uiso 1 1 calc R U . . .
H68C H -0.211829 0.053330 1.104201 0.130 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.779(5) . ?
Mn1 O1 1.787(5) . ?
Mn1 N4 2.019(6) . ?
Mn1 N2 2.032(6) . ?
Mn1 N3 2.042(6) . ?
Mn1 N1 2.064(6) . ?
Mn1 Mn2 2.6432(14) . ?
Mn2 O1 1.831(5) . ?
Mn2 O2 1.843(5) . ?
Mn2 N6 2.049(6) . ?
Mn2 N5 2.130(6) . ?
Mn2 N7 2.252(5) . ?
Mn2 N8 2.268(5) . ?
Cl1 O4 1.374(9) . ?
Cl1 O3 1.374(8) . ?
Cl1 O5 1.381(9) . ?
Cl1 O6 1.431(10) . ?
Cl2 O9 1.364(10) . ?
Cl2 O10 1.397(8) . ?
Cl2 O7 1.405(8) . ?
Cl2 O8 1.412(9) . ?
Cl3 O11 1.268(14) . ?
Cl3 O13 1.336(10) . ?
Cl3 O12 1.355(8) . ?
Cl3 O15 1.56(3) . ?
Cl3 O14 1.59(4) . ?
O11 O15 1.63(4) . ?
O11 O14 1.71(5) . ?
N1 C11 1.481(10) . ?
N1 C21 1.482(11) . ?
N1 C1 1.513(10) . ?
N2 C2 1.321(9) . ?
N2 C3 1.377(10) . ?
N3 C12 1.315(10) . ?
N3 C13 1.358(9) . ?
N4 C22 1.324(9) . ?
N4 C23 1.383(9) . ?
N5 C41 1.472(9) . ?
N5 C31 1.500(10) . ?
N5 C51 1.501(8) . ?
N6 C32 1.315(9) . ?
N6 C33 1.389(9) . ?
N7 C42 1.334(8) . ?
N7 C43 1.370(9) . ?
N8 C52 1.323(9) . ?
N8 C53 1.371(9) . ?
N9 C61 1.114(19) . ?
N10 C63 1.125(17) . ?
N11 C65 1.116(19) . ?
N12 C67 1.11(2) . ?
C1 C3 1.488(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C9 1.409(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(11) . ?
C4 C10 1.411(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(18) . ?
C5 C10 1.403(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(13) . ?
C11 C13 1.522(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C19 1.410(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(10) . ?
C14 C20 1.386(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(18) . ?
C15 C20 1.421(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.420(13) . ?
C21 C23 1.492(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C29 1.411(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(11) . ?
C24 C30 1.410(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.356(17) . ?
C25 C30 1.411(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.433(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.419(13) . ?
C31 C33 1.521(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C39 1.411(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.341(11) . ?
C34 C40 1.439(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(15) . ?
C35 C40 1.403(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.434(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.403(12) . ?
C41 C43 1.495(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C49 1.403(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(9) . ?
C44 C50 1.404(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.366(12) . ?
C45 C50 1.423(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.414(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.429(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.420(10) . ?
C51 C53 1.516(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C59 1.409(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.359(9) . ?
C54 C60 1.441(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.364(13) . ?
C55 C60 1.410(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.380(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.377(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.419(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.397(11) . ?
C61 C62 1.47(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.40(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.41(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.38(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

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 87.8(2) . . ?
O2 Mn1 N4 99.7(2) . . ?
O1 Mn1 N4 92.8(2) . . ?
O2 Mn1 N2 95.3(2) . . ?
O1 Mn1 N2 176.6(2) . . ?
N4 Mn1 N2 88.0(2) . . ?
O2 Mn1 N3 99.6(2) . . ?
O1 Mn1 N3 93.6(2) . . ?
N4 Mn1 N3 159.9(2) . . ?
N2 Mn1 N3 84.6(2) . . ?
O2 Mn1 N1 178.4(2) . . ?
O1 Mn1 N1 93.6(2) . . ?
N4 Mn1 N1 79.4(3) . . ?
N2 Mn1 N1 83.3(3) . . ?
N3 Mn1 N1 81.2(3) . . ?
O2 Mn1 Mn2 44.10(16) . . ?
O1 Mn1 Mn2 43.70(16) . . ?
N4 Mn1 Mn2 98.45(18) . . ?
N2 Mn1 Mn2 139.43(18) . . ?
N3 Mn1 Mn2 99.30(17) . . ?
N1 Mn1 Mn2 137.31(19) . . ?
O1 Mn2 O2 84.6(2) . . ?
O1 Mn2 N6 96.9(2) . . ?
O2 Mn2 N6 177.3(2) . . ?
O1 Mn2 N5 179.5(2) . . ?
O2 Mn2 N5 95.1(2) . . ?
N6 Mn2 N5 83.4(2) . . ?
O1 Mn2 N7 105.4(2) . . ?
O2 Mn2 N7 94.6(2) . . ?
N6 Mn2 N7 87.1(2) . . ?
N5 Mn2 N7 74.2(2) . . ?
O1 Mn2 N8 103.5(2) . . ?
O2 Mn2 N8 95.8(2) . . ?
N6 Mn2 N8 81.7(2) . . ?
N5 Mn2 N8 76.9(2) . . ?
N7 Mn2 N8 150.0(2) . . ?
O1 Mn2 Mn1 42.42(16) . . ?
O2 Mn2 Mn1 42.18(15) . . ?
N6 Mn2 Mn1 139.28(17) . . ?
N5 Mn2 Mn1 137.25(17) . . ?
N7 Mn2 Mn1 103.74(15) . . ?
N8 Mn2 Mn1 102.89(16) . . ?
O4 Cl1 O3 112.9(9) . . ?
O4 Cl1 O5 109.8(11) . . ?
O3 Cl1 O5 111.6(7) . . ?
O4 Cl1 O6 105.4(8) . . ?
O3 Cl1 O6 109.7(8) . . ?
O5 Cl1 O6 107.0(8) . . ?
O9 Cl2 O10 110.5(10) . . ?
O9 Cl2 O7 114.6(12) . . ?
O10 Cl2 O7 106.7(5) . . ?
O9 Cl2 O8 103.7(9) . . ?
O10 Cl2 O8 113.7(8) . . ?
O7 Cl2 O8 107.8(6) . . ?
O11 Cl3 O13 123.7(12) . . ?
O11 Cl3 O12 120.3(11) . . ?
O13 Cl3 O12 116.1(10) . . ?
O11 Cl3 O15 69.3(19) . . ?
O13 Cl3 O15 99(2) . . ?
O12 Cl3 O15 101.6(15) . . ?
O11 Cl3 O14 72(2) . . ?
O13 Cl3 O14 99.6(17) . . ?
O12 Cl3 O14 100.4(15) . . ?
O15 Cl3 O14 141(2) . . ?
Mn1 O1 Mn2 93.9(2) . . ?
Mn1 O2 Mn2 93.7(2) . . ?
Cl3 O11 O15 63.9(15) . . ?
Cl3 O11 O14 62.6(13) . . ?
O15 O11 O14 126.4(14) . . ?
Cl3 O14 O11 45.1(14) . . ?
Cl3 O15 O11 46.8(11) . . ?
C11 N1 C21 110.2(7) . . ?
C11 N1 C1 113.1(6) . . ?
C21 N1 C1 111.4(6) . . ?
C11 N1 Mn1 106.5(5) . . ?
C21 N1 Mn1 105.0(5) . . ?
C1 N1 Mn1 110.3(5) . . ?
C2 N2 C3 120.8(7) . . ?
C2 N2 Mn1 124.0(5) . . ?
C3 N2 Mn1 114.2(5) . . ?
C12 N3 C13 120.3(6) . . ?
C12 N3 Mn1 125.9(5) . . ?
C13 N3 Mn1 113.8(5) . . ?
C22 N4 C23 120.2(6) . . ?
C22 N4 Mn1 126.0(5) . . ?
C23 N4 Mn1 113.8(5) . . ?
C41 N5 C31 111.6(6) . . ?
C41 N5 C51 108.5(6) . . ?
C31 N5 C51 111.6(6) . . ?
C41 N5 Mn2 107.5(4) . . ?
C31 N5 Mn2 108.8(4) . . ?
C51 N5 Mn2 108.6(4) . . ?
C32 N6 C33 120.1(6) . . ?
C32 N6 Mn2 124.1(5) . . ?
C33 N6 Mn2 114.5(5) . . ?
C42 N7 C43 118.4(6) . . ?
C42 N7 Mn2 129.0(5) . . ?
C43 N7 Mn2 112.3(4) . . ?
C52 N8 C53 118.2(6) . . ?
C52 N8 Mn2 129.4(5) . . ?
C53 N8 Mn2 112.4(4) . . ?
C3 C1 N1 112.1(6) . . ?
C3 C1 H1A 109.2 . . ?
N1 C1 H1A 109.2 . . ?
C3 C1 H1B 109.2 . . ?
N1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C9 122.4(7) . . ?
N2 C2 H2 118.8 . . ?
C9 C2 H2 118.8 . . ?
N2 C3 C4 120.4(8) . . ?
N2 C3 C1 116.2(7) . . ?
C4 C3 C1 123.2(7) . . ?
C3 C4 C10 120.0(8) . . ?
C3 C4 H4 120.0 . . ?
C10 C4 H4 120.0 . . ?
C6 C5 C10 118.5(11) . . ?
C6 C5 H5 120.8 . . ?
C10 C5 H5 120.8 . . ?
C5 C6 C7 122.5(9) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C6 120.2(11) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 118.1(11) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C8 C9 C2 121.2(9) . . ?
C8 C9 C10 121.1(8) . . ?
C2 C9 C10 117.7(8) . . ?
C5 C10 C4 121.8(10) . . ?
C5 C10 C9 119.6(10) . . ?
C4 C10 C9 118.5(7) . . ?
N1 C11 C13 109.1(6) . . ?
N1 C11 H11A 109.9 . . ?
C13 C11 H11A 109.9 . . ?
N1 C11 H11B 109.9 . . ?
C13 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N3 C12 C19 122.2(8) . . ?
N3 C12 H12 118.9 . . ?
C19 C12 H12 118.9 . . ?
N3 C13 C14 121.5(8) . . ?
N3 C13 C11 114.7(6) . . ?
C14 C13 C11 123.8(7) . . ?
C13 C14 C20 119.7(8) . . ?
C13 C14 H14 120.2 . . ?
C20 C14 H14 120.2 . . ?
C16 C15 C20 119.5(11) . . ?
C16 C15 H15 120.2 . . ?
C20 C15 H15 120.2 . . ?
C15 C16 C17 121.7(9) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 120.4(10) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.3(10) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C12 121.9(8) . . ?
C18 C19 C20 120.7(8) . . ?
C12 C19 C20 117.4(8) . . ?
C14 C20 C19 118.9(7) . . ?
C14 C20 C15 122.9(9) . . ?
C19 C20 C15 118.2(9) . . ?
N1 C21 C23 108.7(6) . . ?
N1 C21 H21A 109.9 . . ?
C23 C21 H21A 109.9 . . ?
N1 C21 H21B 109.9 . . ?
C23 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N4 C22 C29 122.1(7) . . ?
N4 C22 H22 119.0 . . ?
C29 C22 H22 119.0 . . ?
C24 C23 N4 121.0(7) . . ?
C24 C23 C21 125.4(7) . . ?
N4 C23 C21 113.6(6) . . ?
C23 C24 C30 120.2(8) . . ?
C23 C24 H24 119.9 . . ?
C30 C24 H24 119.9 . . ?
C26 C25 C30 120.5(10) . . ?
C26 C25 H25 119.7 . . ?
C30 C25 H25 119.7 . . ?
C25 C26 C27 120.0(8) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.5(10) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.7(9) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C22 122.0(8) . . ?
C28 C29 C30 119.7(8) . . ?
C22 C29 C30 118.2(8) . . ?
C24 C30 C25 122.3(9) . . ?
C24 C30 C29 118.2(7) . . ?
C25 C30 C29 119.5(9) . . ?
N5 C31 C33 113.9(6) . . ?
N5 C31 H31A 108.8 . . ?
C33 C31 H31A 108.8 . . ?
N5 C31 H31B 108.8 . . ?
C33 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
N6 C32 C39 121.7(7) . . ?
N6 C32 H32 119.1 . . ?
C39 C32 H32 119.1 . . ?
C34 C33 N6 122.0(7) . . ?
C34 C33 C31 122.2(7) . . ?
N6 C33 C31 115.7(6) . . ?
C33 C34 C40 119.2(7) . . ?
C33 C34 H34 120.4 . . ?
C40 C34 H34 120.4 . . ?
C36 C35 C40 119.2(10) . . ?
C36 C35 H35 120.4 . . ?
C40 C35 H35 120.4 . . ?
C35 C36 C37 122.6(9) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C38 C37 C36 120.1(10) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 118.7(10) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C40 C39 C32 118.8(7) . . ?
C40 C39 C38 120.1(8) . . ?
C32 C39 C38 121.0(8) . . ?
C35 C40 C39 119.4(9) . . ?
C35 C40 C34 122.6(9) . . ?
C39 C40 C34 118.0(7) . . ?
N5 C41 C43 110.3(6) . . ?
N5 C41 H41A 109.6 . . ?
C43 C41 H41A 109.6 . . ?
N5 C41 H41B 109.6 . . ?
C43 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
N7 C42 C49 123.4(6) . . ?
N7 C42 H42 118.3 . . ?
C49 C42 H42 118.3 . . ?
N7 C43 C44 122.0(6) . . ?
N7 C43 C41 114.2(6) . . ?
C44 C43 C41 123.8(6) . . ?
C43 C44 C50 120.5(7) . . ?
C43 C44 H44 119.7 . . ?
C50 C44 H44 119.7 . . ?
C46 C45 C50 120.4(8) . . ?
C46 C45 H45 119.8 . . ?
C50 C45 H45 119.8 . . ?
C45 C46 C47 120.7(8) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C48 C47 C46 120.9(7) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 118.7(8) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 H48 120.7 . . ?
C42 C49 C50 118.2(6) . . ?
C42 C49 C48 121.7(7) . . ?
C50 C49 C48 120.0(7) . . ?
C44 C50 C49 117.4(7) . . ?
C44 C50 C45 123.3(7) . . ?
C49 C50 C45 119.2(7) . . ?
N5 C51 C53 111.4(6) . . ?
N5 C51 H51A 109.4 . . ?
C53 C51 H51A 109.4 . . ?
N5 C51 H51B 109.4 . . ?
C53 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
N8 C52 C59 123.2(7) . . ?
N8 C52 H52 118.4 . . ?
C59 C52 H52 118.4 . . ?
C54 C53 N8 123.3(7) . . ?
C54 C53 C51 121.4(6) . . ?
N8 C53 C51 115.3(6) . . ?
C53 C54 C60 119.0(7) . . ?
C53 C54 H54 120.5 . . ?
C60 C54 H54 120.5 . . ?
C56 C55 C60 120.1(9) . . ?
C56 C55 H55 119.9 . . ?
C60 C55 H55 119.9 . . ?
C55 C56 C57 121.1(8) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C58 C57 C56 120.4(8) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 119.8(8) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C60 C59 C52 118.9(6) . . ?
C60 C59 C58 119.2(7) . . ?
C52 C59 C58 121.9(7) . . ?
C59 C60 C55 119.4(7) . . ?
C59 C60 C54 117.4(6) . . ?
C55 C60 C54 123.2(8) . . ?
N9 C61 C62 177(2) . . ?
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 177.9(18) . . ?
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 177.8(17) . . ?
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 . . ?
N12 C67 C68 172(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

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 -0.3(2) . . . . ?
N4 Mn1 O1 Mn2 99.3(2) . . . . ?
N3 Mn1 O1 Mn2 -99.8(2) . . . . ?
N1 Mn1 O1 Mn2 178.9(2) . . . . ?
O2 Mn2 O1 Mn1 0.3(2) . . . . ?
N6 Mn2 O1 Mn1 -177.4(2) . . . . ?
N7 Mn2 O1 Mn1 93.6(2) . . . . ?
N8 Mn2 O1 Mn1 -94.4(2) . . . . ?
O1 Mn1 O2 Mn2 0.3(2) . . . . ?
N4 Mn1 O2 Mn2 -92.2(2) . . . . ?
N2 Mn1 O2 Mn2 178.9(2) . . . . ?
N3 Mn1 O2 Mn2 93.5(2) . . . . ?
O1 Mn2 O2 Mn1 -0.3(2) . . . . ?
N5 Mn2 O2 Mn1 -179.92(19) . . . . ?
N7 Mn2 O2 Mn1 -105.4(2) . . . . ?
N8 Mn2 O2 Mn1 102.8(2) . . . . ?
O13 Cl3 O11 O15 87(3) . . . . ?
O12 Cl3 O11 O15 -92(2) . . . . ?
O14 Cl3 O11 O15 176(2) . . . . ?
O13 Cl3 O11 O14 -90(2) . . . . ?
O12 Cl3 O11 O14 92(2) . . . . ?
O15 Cl3 O11 O14 -176(2) . . . . ?
O13 Cl3 O14 O11 122.4(13) . . . . ?
O12 Cl3 O14 O11 -118.6(12) . . . . ?
O15 Cl3 O14 O11 5(4) . . . . ?
O15 O11 O14 Cl3 -4(3) . . . . ?
O13 Cl3 O15 O11 -122.8(15) . . . . ?
O12 Cl3 O15 O11 118.2(12) . . . . ?
O14 Cl3 O15 O11 -6(4) . . . . ?
O14 O11 O15 Cl3 4(3) . . . . ?
C11 N1 C1 C3 102.2(8) . . . . ?
C21 N1 C1 C3 -133.1(7) . . . . ?
Mn1 N1 C1 C3 -16.9(8) . . . . ?
C3 N2 C2 C9 1.4(10) . . . . ?
Mn1 N2 C2 C9 -166.6(5) . . . . ?
C2 N2 C3 C4 -2.7(10) . . . . ?
Mn1 N2 C3 C4 166.4(6) . . . . ?
C2 N2 C3 C1 173.4(6) . . . . ?
Mn1 N2 C3 C1 -17.4(8) . . . . ?
N1 C1 C3 N2 22.9(9) . . . . ?
N1 C1 C3 C4 -161.1(7) . . . . ?
N2 C3 C4 C10 1.7(11) . . . . ?
C1 C3 C4 C10 -174.2(7) . . . . ?
C10 C5 C6 C7 -0.4(14) . . . . ?
C5 C6 C7 C8 0.2(15) . . . . ?
C6 C7 C8 C9 -0.5(13) . . . . ?
C7 C8 C9 C2 -177.5(7) . . . . ?
C7 C8 C9 C10 1.1(12) . . . . ?
N2 C2 C9 C8 179.5(7) . . . . ?
N2 C2 C9 C10 0.9(10) . . . . ?
C6 C5 C10 C4 -180.0(8) . . . . ?
C6 C5 C10 C9 0.9(12) . . . . ?
C3 C4 C10 C5 -178.5(8) . . . . ?
C3 C4 C10 C9 0.6(11) . . . . ?
C8 C9 C10 C5 -1.3(11) . . . . ?
C2 C9 C10 C5 177.3(7) . . . . ?
C8 C9 C10 C4 179.6(7) . . . . ?
C2 C9 C10 C4 -1.8(10) . . . . ?
C21 N1 C11 C13 154.0(7) . . . . ?
C1 N1 C11 C13 -80.6(8) . . . . ?
Mn1 N1 C11 C13 40.7(8) . . . . ?
C13 N3 C12 C19 2.6(10) . . . . ?
Mn1 N3 C12 C19 179.6(5) . . . . ?
C12 N3 C13 C14 -1.5(11) . . . . ?
Mn1 N3 C13 C14 -178.9(6) . . . . ?
C12 N3 C13 C11 -178.7(7) . . . . ?
Mn1 N3 C13 C11 4.0(8) . . . . ?
N1 C11 C13 N3 -30.6(9) . . . . ?
N1 C11 C13 C14 152.3(7) . . . . ?
N3 C13 C14 C20 -1.5(12) . . . . ?
C11 C13 C14 C20 175.4(8) . . . . ?
C20 C15 C16 C17 2.9(14) . . . . ?
C15 C16 C17 C18 -1.4(15) . . . . ?
C16 C17 C18 C19 -0.1(14) . . . . ?
C17 C18 C19 C12 -179.2(8) . . . . ?
C17 C18 C19 C20 0.2(12) . . . . ?
N3 C12 C19 C18 178.6(7) . . . . ?
N3 C12 C19 C20 -0.8(11) . . . . ?
C13 C14 C20 C19 3.3(12) . . . . ?
C13 C14 C20 C15 -179.7(8) . . . . ?
C18 C19 C20 C14 178.4(8) . . . . ?
C12 C19 C20 C14 -2.2(11) . . . . ?
C18 C19 C20 C15 1.2(12) . . . . ?
C12 C19 C20 C15 -179.4(7) . . . . ?
C16 C15 C20 C14 -179.8(8) . . . . ?
C16 C15 C20 C19 -2.7(13) . . . . ?
C11 N1 C21 C23 -159.6(7) . . . . ?
C1 N1 C21 C23 74.0(8) . . . . ?
Mn1 N1 C21 C23 -45.4(7) . . . . ?
C23 N4 C22 C29 -1.6(11) . . . . ?
Mn1 N4 C22 C29 176.4(5) . . . . ?
C22 N4 C23 C24 3.1(11) . . . . ?
Mn1 N4 C23 C24 -175.1(6) . . . . ?
C22 N4 C23 C21 -178.3(7) . . . . ?
Mn1 N4 C23 C21 3.5(9) . . . . ?
N1 C21 C23 C24 -152.8(8) . . . . ?
N1 C21 C23 N4 28.7(9) . . . . ?
N4 C23 C24 C30 -1.3(13) . . . . ?
C21 C23 C24 C30 -179.7(8) . . . . ?
C30 C25 C26 C27 -0.8(15) . . . . ?
C25 C26 C27 C28 1.9(15) . . . . ?
C26 C27 C28 C29 -1.5(14) . . . . ?
C27 C28 C29 C22 177.1(8) . . . . ?
C27 C28 C29 C30 0.0(12) . . . . ?
N4 C22 C29 C28 -178.7(7) . . . . ?
N4 C22 C29 C30 -1.7(11) . . . . ?
C23 C24 C30 C25 177.5(8) . . . . ?
C23 C24 C30 C29 -1.9(12) . . . . ?
C26 C25 C30 C24 179.9(9) . . . . ?
C26 C25 C30 C29 -0.7(14) . . . . ?
C28 C29 C30 C24 -179.5(8) . . . . ?
C22 C29 C30 C24 3.3(11) . . . . ?
C28 C29 C30 C25 1.0(12) . . . . ?
C22 C29 C30 C25 -176.1(8) . . . . ?
C41 N5 C31 C33 135.4(6) . . . . ?
C51 N5 C31 C33 -103.0(7) . . . . ?
Mn2 N5 C31 C33 16.8(7) . . . . ?
C33 N6 C32 C39 1.1(10) . . . . ?
Mn2 N6 C32 C39 167.3(5) . . . . ?
C32 N6 C33 C34 1.8(10) . . . . ?
Mn2 N6 C33 C34 -165.7(5) . . . . ?
C32 N6 C33 C31 -176.5(6) . . . . ?
Mn2 N6 C33 C31 16.0(7) . . . . ?
N5 C31 C33 C34 159.5(6) . . . . ?
N5 C31 C33 N6 -22.3(9) . . . . ?
N6 C33 C34 C40 -3.5(10) . . . . ?
C31 C33 C34 C40 174.6(6) . . . . ?
C40 C35 C36 C37 1.5(13) . . . . ?
C35 C36 C37 C38 -1.0(13) . . . . ?
C36 C37 C38 C39 -0.1(12) . . . . ?
N6 C32 C39 C40 -2.0(10) . . . . ?
N6 C32 C39 C38 -179.9(6) . . . . ?
C37 C38 C39 C40 0.7(11) . . . . ?
C37 C38 C39 C32 178.6(7) . . . . ?
C36 C35 C40 C39 -0.8(11) . . . . ?
C36 C35 C40 C34 -179.1(7) . . . . ?
C32 C39 C40 C35 -178.2(7) . . . . ?
C38 C39 C40 C35 -0.2(10) . . . . ?
C32 C39 C40 C34 0.2(9) . . . . ?
C38 C39 C40 C34 178.1(6) . . . . ?
C33 C34 C40 C35 -179.2(7) . . . . ?
C33 C34 C40 C39 2.5(10) . . . . ?
C31 N5 C41 C43 -70.3(8) . . . . ?
C51 N5 C41 C43 166.3(6) . . . . ?
Mn2 N5 C41 C43 49.0(7) . . . . ?
C43 N7 C42 C49 2.4(10) . . . . ?
Mn2 N7 C42 C49 -170.0(5) . . . . ?
C42 N7 C43 C44 -3.2(10) . . . . ?
Mn2 N7 C43 C44 170.4(6) . . . . ?
C42 N7 C43 C41 -179.9(6) . . . . ?
Mn2 N7 C43 C41 -6.3(8) . . . . ?
N5 C41 C43 N7 -27.6(9) . . . . ?
N5 C41 C43 C44 155.8(7) . . . . ?
N7 C43 C44 C50 1.5(12) . . . . ?
C41 C43 C44 C50 177.8(8) . . . . ?
C50 C45 C46 C47 1.3(15) . . . . ?
C45 C46 C47 C48 -2.1(15) . . . . ?
C46 C47 C48 C49 0.7(13) . . . . ?
N7 C42 C49 C50 0.2(10) . . . . ?
N7 C42 C49 C48 178.8(7) . . . . ?
C47 C48 C49 C42 -177.1(7) . . . . ?
C47 C48 C49 C50 1.5(11) . . . . ?
C43 C44 C50 C49 1.1(12) . . . . ?
C43 C44 C50 C45 -177.1(8) . . . . ?
C42 C49 C50 C44 -1.9(11) . . . . ?
C48 C49 C50 C44 179.5(7) . . . . ?
C42 C49 C50 C45 176.4(7) . . . . ?
C48 C49 C50 C45 -2.3(11) . . . . ?
C46 C45 C50 C44 179.0(9) . . . . ?
C46 C45 C50 C49 0.9(13) . . . . ?
C41 N5 C51 C53 -159.9(6) . . . . ?
C31 N5 C51 C53 76.6(7) . . . . ?
Mn2 N5 C51 C53 -43.3(7) . . . . ?
C53 N8 C52 C59 -0.6(11) . . . . ?
Mn2 N8 C52 C59 177.8(5) . . . . ?
C52 N8 C53 C54 -0.5(11) . . . . ?
Mn2 N8 C53 C54 -179.2(6) . . . . ?
C52 N8 C53 C51 177.0(6) . . . . ?
Mn2 N8 C53 C51 -1.7(8) . . . . ?
N5 C51 C53 C54 -152.9(7) . . . . ?
N5 C51 C53 N8 29.6(9) . . . . ?
N8 C53 C54 C60 2.8(12) . . . . ?
C51 C53 C54 C60 -174.5(7) . . . . ?
C60 C55 C56 C57 -1.3(14) . . . . ?
C55 C56 C57 C58 0.0(14) . . . . ?
C56 C57 C58 C59 0.5(13) . . . . ?
N8 C52 C59 C60 -0.7(11) . . . . ?
N8 C52 C59 C58 -178.3(7) . . . . ?
C57 C58 C59 C60 0.2(11) . . . . ?
C57 C58 C59 C52 177.8(7) . . . . ?
C52 C59 C60 C55 -179.1(7) . . . . ?
C58 C59 C60 C55 -1.5(11) . . . . ?
C52 C59 C60 C54 2.9(10) . . . . ?
C58 C59 C60 C54 -179.4(7) . . . . ?
C56 C55 C60 C59 2.0(12) . . . . ?
C56 C55 C60 C54 179.9(8) . . . . ?
C53 C54 C60 C59 -3.9(11) . . . . ?
C53 C54 C60 C55 178.2(8) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BQDMDACH-Mn(ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2056942'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C57 H68 Cl2 Mn2 N8 O11'
_chemical_formula_moiety         'C57 H68 Cl2 Mn2 N8 O11'
_chemical_formula_weight         1221.99
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.302(3)
_cell_length_b                   12.216(3)
_cell_length_c                   24.174(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.794(3)
_cell_angle_gamma                90.0000
_cell_volume                     2706.8(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7570
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276.00
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.987

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            27040
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.016
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11840
_reflns_number_gt                11272
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_max     0.909
_reflns_Friedel_fraction_full    0.943

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1068
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11840
_refine_ls_number_parameters     735
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0553P)²+1.4498P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_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)

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-isoTQA-Mn(ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2056936'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C66 H57 Cl3 Mn2 N11 O14'
_chemical_formula_moiety         'C66 H57 Cl3 Mn2 N11 O14'
_chemical_formula_weight         1444.48
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
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
#------------------------------------------------------------------------------
_cell_length_a                   23.2584(13)
_cell_length_b                   20.6984(9)
_cell_length_c                   13.4561(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.163(3)
_cell_angle_gamma                90.0000
_cell_volume                     6412.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9144
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2972.00
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_T_max  0.837

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            24976
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.726
_diffrn_reflns_point_group_measured_fraction_full 0.762
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10690
_reflns_number_gt                9746
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.502
_reflns_Friedel_fraction_max     0.486
_reflns_Friedel_fraction_full    0.540

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1116
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10690
_refine_ls_number_parameters     868
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0498P)²+8.0960P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_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)

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
