# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 1055565'
_audit_update_record             
;
2015-03-22 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H60 Mn2 N14 O13'
_chemical_formula_weight         1415.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_hall  '-P 1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6094(5)
_cell_length_b                   15.8208(6)
_cell_length_c                   17.8263(9)
_cell_angle_alpha                93.989(4)
_cell_angle_beta                 91.619(4)
_cell_angle_gamma                100.926(3)
_cell_volume                     3480.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    12648
_cell_measurement_theta_min      4.2
_cell_measurement_theta_max      25.4

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22873
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.2105
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.20
_diffrn_reflns_theta_max         25.35
_reflns_number_total             12648
_reflns_number_gt                5054
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0365P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12648
_refine_ls_number_parameters     917
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_restrained_S_all      0.867
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.06631(6) 0.28734(4) 0.58837(4) 0.0386(2) Uani 1 1 d . . .
Mn2 Mn 0.90653(6) 1.17225(4) 0.97384(4) 0.0346(2) Uani 1 1 d . . .
C1 C 0.7133(5) 1.2490(3) 0.9383(4) 0.0712(18) Uani 1 1 d . . .
C2 C 0.6122(4) 1.2418(3) 0.8878(3) 0.0408(12) Uani 1 1 d . . .
C3 C 0.5211(4) 1.2642(3) 0.9169(3) 0.0546(14) Uani 1 1 d . . .
H3 H 0.5220 1.2842 0.9672 0.066 Uiso 1 1 calc R . .
C4 C 0.4288(4) 1.2573(3) 0.8729(3) 0.0510(13) Uani 1 1 d . . .
H4 H 0.3673 1.2713 0.8943 0.061 Uiso 1 1 calc R . .
C5 C 0.4249(4) 1.2304(2) 0.7980(3) 0.0380(12) Uani 1 1 d . . .
C6 C 0.5167(4) 1.2091(3) 0.7685(3) 0.0539(14) Uani 1 1 d . . .
H6 H 0.5160 1.1910 0.7177 0.065 Uiso 1 1 calc R . .
C7 C 0.6099(4) 1.2139(3) 0.8125(3) 0.0530(13) Uani 1 1 d . . .
H7 H 0.6708 1.1984 0.7915 0.064 Uiso 1 1 calc R . .
C8 C 0.3246(5) 1.2249(3) 0.7483(3) 0.0472(13) Uani 1 1 d . . .
C9 C 1.1329(5) 0.2446(3) 0.4257(3) 0.0500(13) Uani 1 1 d . . .
C10 C 1.0957(4) 0.2320(3) 0.3441(2) 0.0405(12) Uani 1 1 d . . .
C11 C 1.0106(4) 0.2667(3) 0.3183(3) 0.0470(13) Uani 1 1 d . . .
H11 H 0.9778 0.3010 0.3513 0.056 Uiso 1 1 calc R . .
C12 C 0.9735(4) 0.2514(3) 0.2444(3) 0.0484(13) Uani 1 1 d . . .
H12 H 0.9167 0.2760 0.2277 0.058 Uiso 1 1 calc R . .
C13 C 1.0201(4) 0.1997(2) 0.1946(2) 0.0365(11) Uani 1 1 d . . .
C14 C 1.1062(4) 0.1664(3) 0.2193(2) 0.0490(13) Uani 1 1 d . . .
H14 H 1.1391 0.1322 0.1863 0.059 Uiso 1 1 calc R . .
C15 C 1.1437(4) 0.1835(3) 0.2924(3) 0.0506(13) Uani 1 1 d . . .
H15 H 1.2035 0.1618 0.3079 0.061 Uiso 1 1 calc R . .
C16 C 0.9768(4) 0.1802(3) 0.1143(2) 0.0366(11) Uani 1 1 d . . .
C17 C 0.5846(4) 0.6703(3) 0.8603(3) 0.0466(13) Uani 1 1 d . . .
C18 C 0.5147(4) 0.7266(3) 0.8627(3) 0.0524(14) Uani 1 1 d . . .
H18 H 0.4449 0.7096 0.8418 0.063 Uiso 1 1 calc R . .
C19 C 0.5485(4) 0.8093(3) 0.8966(3) 0.0536(14) Uani 1 1 d . . .
H19 H 0.5010 0.8476 0.8983 0.064 Uiso 1 1 calc R . .
C20 C 0.6507(4) 0.8350(2) 0.9275(2) 0.0402(12) Uani 1 1 d . . .
C21 C 0.7202(4) 0.7775(3) 0.9261(3) 0.0516(13) Uani 1 1 d . . .
H21 H 0.7894 0.7945 0.9481 0.062 Uiso 1 1 calc R . .
C22 C 0.6883(4) 0.6951(3) 0.8924(3) 0.0559(14) Uani 1 1 d . . .
H22 H 0.7357 0.6566 0.8913 0.067 Uiso 1 1 calc R . .
C23 C 0.6264(4) 0.9654(3) 1.0067(3) 0.0686(17) Uani 1 1 d . . .
H23 H 0.5575 0.9458 1.0233 0.082 Uiso 1 1 calc R . .
C24 C 0.6888(5) 1.0450(3) 1.0216(3) 0.0654(16) Uani 1 1 d . . .
H24 H 0.6688 1.0896 1.0514 0.079 Uiso 1 1 calc R . .
C25 C 0.7794(4) 0.9750(3) 0.9530(3) 0.0466(13) Uani 1 1 d . . .
H25 H 0.8350 0.9600 0.9249 0.056 Uiso 1 1 calc R . .
C26 C 0.6125(4) 0.5473(3) 0.7758(3) 0.0530(14) Uani 1 1 d . . .
C27 C 0.6633(5) 0.5958(3) 0.7211(3) 0.0751(18) Uani 1 1 d . . .
H27 H 0.6511 0.6515 0.7169 0.090 Uiso 1 1 calc R . .
C28 C 0.7318(5) 0.5635(3) 0.6726(3) 0.0687(17) Uani 1 1 d . . .
H28 H 0.7677 0.5976 0.6372 0.082 Uiso 1 1 calc R . .
C29 C 0.7460(4) 0.4801(3) 0.6773(3) 0.0492(13) Uani 1 1 d . . .
C30 C 0.6274(4) 0.4638(3) 0.7777(3) 0.0662(16) Uani 1 1 d . . .
H30 H 0.5924 0.4292 0.8132 0.079 Uiso 1 1 calc R . .
C31 C 0.6933(5) 0.4303(3) 0.7281(3) 0.0679(16) Uani 1 1 d . . .
H31 H 0.7013 0.3732 0.7296 0.081 Uiso 1 1 calc R . .
C32 C 0.8887(5) 0.3959(3) 0.6459(3) 0.0611(16) Uani 1 1 d . . .
H32 H 0.8949 0.3767 0.6937 0.073 Uiso 1 1 calc R . .
C33 C 0.8360(7) 0.4607(5) 0.5560(4) 0.137(3) Uani 1 1 d . . .
H33 H 0.8017 0.4948 0.5268 0.164 Uiso 1 1 calc R . .
C34 C 0.9119(7) 0.4152(5) 0.5338(4) 0.128(3) Uani 1 1 d . . .
H34 H 0.9367 0.4122 0.4853 0.153 Uiso 1 1 calc R . .
C35 C 0.4529(4) 0.5345(2) 0.8556(3) 0.0458(13) Uani 1 1 d . . .
C36 C 0.4310(4) 0.5441(3) 0.9308(3) 0.0507(14) Uani 1 1 d . . .
H36 H 0.4796 0.5820 0.9634 0.061 Uiso 1 1 calc R . .
C37 C 0.3396(4) 0.4990(3) 0.9577(3) 0.0480(13) Uani 1 1 d . . .
H37 H 0.3268 0.5059 1.0087 0.058 Uiso 1 1 calc R . .
C38 C 0.2657(4) 0.4436(2) 0.9110(3) 0.0391(12) Uani 1 1 d . . .
C39 C 0.2862(4) 0.4331(2) 0.8358(3) 0.0440(13) Uani 1 1 d . . .
H39 H 0.2365 0.3955 0.8037 0.053 Uiso 1 1 calc R . .
C40 C 0.3787(4) 0.4773(2) 0.8074(3) 0.0462(13) Uani 1 1 d . . .
H40 H 0.3921 0.4694 0.7566 0.055 Uiso 1 1 calc R . .
C41 C 0.1076(4) 0.4317(3) 0.9937(3) 0.0635(16) Uani 1 1 d . . .
H41 H 0.1203 0.4880 1.0155 0.076 Uiso 1 1 calc R . .
C42 C 0.0268(4) 0.3683(3) 1.0077(3) 0.0605(15) Uani 1 1 d . . .
H42 H -0.0271 0.3737 1.0412 0.073 Uiso 1 1 calc R . .
C43 C 0.1210(4) 0.3147(2) 0.9258(3) 0.0380(12) Uani 1 1 d . . .
H43 H 0.1458 0.2765 0.8915 0.046 Uiso 1 1 calc R . .
C44 C 1.3705(5) 0.8016(3) 0.6596(4) 0.0728(18) Uani 1 1 d . . .
C45 C 1.3136(4) 0.7493(3) 0.7103(3) 0.0598(15) Uani 1 1 d . . .
H45 H 1.2898 0.7744 0.7539 0.072 Uiso 1 1 calc R . .
C46 C 1.2920(4) 0.6603(3) 0.6968(3) 0.0520(14) Uani 1 1 d . . .
H46 H 1.2536 0.6259 0.7310 0.062 Uiso 1 1 calc R . .
C47 C 1.3274(4) 0.6230(3) 0.6330(3) 0.0548(14) Uani 1 1 d . . .
C48 C 1.3818(6) 0.6730(3) 0.5828(4) 0.118(3) Uani 1 1 d . . .
H48 H 1.4038 0.6477 0.5388 0.141 Uiso 1 1 calc R . .
C49 C 1.4052(6) 0.7634(3) 0.5971(4) 0.129(3) Uani 1 1 d . . .
H49 H 1.4450 0.7973 0.5632 0.155 Uiso 1 1 calc R . .
C50 C 1.3678(5) 0.4825(3) 0.5843(3) 0.0722(17) Uani 1 1 d . . .
H50 H 1.4383 0.5006 0.5698 0.087 Uiso 1 1 calc R . .
C51 C 1.3085(5) 0.4006(3) 0.5762(3) 0.0702(17) Uani 1 1 d . . .
H51 H 1.3332 0.3525 0.5557 0.084 Uiso 1 1 calc R . .
C52 C 1.2091(4) 0.4801(3) 0.6258(2) 0.0494(14) Uani 1 1 d . . .
H52 H 1.1495 0.4987 0.6459 0.059 Uiso 1 1 calc R . .
C53 C 1.3109(5) 0.9332(3) 0.7050(4) 0.0666(17) Uani 1 1 d . . .
C54 C 1.2104(5) 0.9170(3) 0.6699(3) 0.0743(18) Uani 1 1 d . . .
H54 H 1.1964 0.8794 0.6268 0.089 Uiso 1 1 calc R . .
C55 C 1.1296(4) 0.9565(3) 0.6982(3) 0.0617(15) Uani 1 1 d . . .
H55 H 1.0617 0.9458 0.6738 0.074 Uiso 1 1 calc R . .
C56 C 1.1491(4) 1.0114(2) 0.7623(3) 0.0439(13) Uani 1 1 d . . .
C57 C 1.2495(5) 1.0280(3) 0.7971(3) 0.0645(16) Uani 1 1 d . . .
H57 H 1.2636 1.0654 0.8404 0.077 Uiso 1 1 calc R . .
C58 C 1.3296(5) 0.9889(3) 0.7678(4) 0.0758(18) Uani 1 1 d . . .
H58 H 1.3981 1.0009 0.7915 0.091 Uiso 1 1 calc R . .
C59 C 0.9857(5) 1.0758(3) 0.7525(3) 0.0626(16) Uani 1 1 d . . .
H59 H 0.9741 1.0695 0.7005 0.075 Uiso 1 1 calc R . .
C60 C 0.9263(5) 1.1118(3) 0.8023(3) 0.0611(15) Uani 1 1 d . . .
H60 H 0.8663 1.1351 0.7900 0.073 Uiso 1 1 calc R . .
C61 C 1.0502(4) 1.0706(3) 0.8651(3) 0.0488(13) Uani 1 1 d . . .
H61 H 1.0935 1.0586 0.9046 0.059 Uiso 1 1 calc R . .
C62 C 1.4881(5) 0.9413(3) 0.6503(4) 0.0744(18) Uani 1 1 d . . .
C63 C 1.4901(5) 1.0185(3) 0.6202(3) 0.0698(16) Uani 1 1 d . . .
H63 H 1.4267 1.0401 0.6162 0.084 Uiso 1 1 calc R . .
C64 C 1.5858(5) 1.0653(3) 0.5953(3) 0.0720(17) Uani 1 1 d . . .
H64 H 1.5860 1.1175 0.5743 0.086 Uiso 1 1 calc R . .
C65 C 1.6781(5) 1.0346(3) 0.6017(4) 0.0748(18) Uani 1 1 d . . .
C66 C 1.5813(7) 0.9121(4) 0.6519(6) 0.169(4) Uani 1 1 d . . .
H66 H 1.5820 0.8591 0.6713 0.203 Uiso 1 1 calc R . .
C67 C 1.6757(6) 0.9570(5) 0.6262(6) 0.163(4) Uani 1 1 d . . .
H67 H 1.7377 0.9331 0.6260 0.196 Uiso 1 1 calc R . .
C68 C 1.8317(5) 1.1578(3) 0.5941(3) 0.0633(16) Uani 1 1 d . . .
H68 H 1.8039 1.1974 0.6250 0.076 Uiso 1 1 calc R . .
C69 C 1.8463(5) 1.0408(4) 0.5302(4) 0.097(2) Uani 1 1 d . . .
H69 H 1.8328 0.9847 0.5079 0.117 Uiso 1 1 calc R . .
C70 C 1.9364(5) 1.1008(3) 0.5248(3) 0.0829(19) Uani 1 1 d . . .
H70 H 1.9961 1.0931 0.4975 0.099 Uiso 1 1 calc R . .
N1 N 0.5473(3) 0.5838(2) 0.8274(2) 0.0597(12) Uani 1 1 d . . .
N2 N 0.1689(3) 0.3981(2) 0.9407(2) 0.0410(10) Uani 1 1 d . . .
N3 N 0.0345(3) 0.2938(2) 0.9658(2) 0.0420(10) Uani 1 1 d . . .
N4 N 0.8200(3) 0.4467(2) 0.6285(2) 0.0536(11) Uani 1 1 d . . .
N5 N 0.9467(3) 0.3753(2) 0.5903(2) 0.0530(11) Uani 1 1 d . . .
N6 N 0.6855(3) 0.9205(2) 0.9626(2) 0.0438(10) Uani 1 1 d . . .
N7 N 0.7836(3) 1.0508(2) 0.9874(2) 0.0450(10) Uani 1 1 d . . .
N8 N 1.3939(4) 0.8923(2) 0.6741(3) 0.0903(18) Uani 1 1 d . . .
N9 N 1.3034(4) 0.5326(2) 0.6177(2) 0.0499(11) Uani 1 1 d . . .
N10 N 1.2086(4) 0.3993(2) 0.6024(2) 0.0499(11) Uani 1 1 d . . .
N11 N 1.0651(3) 1.0505(2) 0.7919(2) 0.0441(10) Uani 1 1 d . . .
N12 N 0.9675(3) 1.1089(2) 0.8740(2) 0.0463(10) Uani 1 1 d . . .
N13 N 1.7784(4) 1.0778(3) 0.5746(3) 0.0699(14) Uani 1 1 d . . .
N14 N 1.9259(4) 1.1748(2) 0.5658(2) 0.0559(12) Uani 1 1 d . . .
O1 O 1.2068(3) 0.2065(3) 0.44518(19) 0.0898(14) Uani 1 1 d . . .
O2 O 1.0855(3) 0.28890(18) 0.46870(16) 0.0501(9) Uani 1 1 d . . .
O3 O 0.8982(3) 0.21407(16) 0.09361(16) 0.0444(8) Uani 1 1 d . . .
O4 O 1.0197(2) 0.13384(17) 0.06968(16) 0.0444(8) Uani 1 1 d . . .
O5 O 0.7939(3) 1.2232(2) 0.91012(19) 0.0571(9) Uani 1 1 d . . .
O6 O 0.7084(4) 1.2744(4) 1.0044(3) 0.160(3) Uani 1 1 d . . .
O7 O 0.3351(3) 1.2102(3) 0.6788(2) 0.0832(12) Uani 1 1 d . . .
O8 O 0.2388(3) 1.23230(18) 0.77902(18) 0.0501(9) Uani 1 1 d . . .
O1W O 1.1655(3) 0.18872(19) 0.58968(18) 0.0549(9) Uani 1 1 d D . .
O2W O 1.0707(3) 0.2853(2) 0.71173(18) 0.0583(9) Uani 1 1 d D . .
O3W O 0.8089(3) 1.3591(2) 1.13256(19) 0.0760(11) Uani 1 1 d D . .
O4W O 0.9151(4) 0.3339(3) 0.8076(2) 0.0921(13) Uani 1 1 d D . .
O5W O 1.0169(6) 0.5146(3) 0.8087(4) 0.078(2) Uani 0.50 1 d P . .
O6W O 1.5690(8) 0.7858(5) 0.4584(5) 0.111(3) Uiso 0.50 1 d P . .
H1WA H 1.188(6) 0.196(4) 0.5467(19) 0.166 Uiso 1 1 d D . .
H1WB H 1.212(5) 0.219(4) 0.620(3) 0.166 Uiso 1 1 d D . .
H2WA H 1.123(4) 0.264(4) 0.723(4) 0.166 Uiso 1 1 d D . .
H2WB H 1.026(4) 0.282(5) 0.743(3) 0.166 Uiso 1 1 d D . .
H3WA H 0.777(6) 1.356(4) 1.086(2) 0.166 Uiso 1 1 d D . .
H3WB H 0.814(6) 1.302(2) 1.125(4) 0.166 Uiso 1 1 d D . .
H4WA H 0.881(6) 0.300(4) 0.839(3) 0.166 Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.155(3) . ?
Mn1 O1W 2.177(3) . ?
Mn1 O2W 2.201(3) . ?
Mn1 N5 2.237(4) . ?
Mn1 N10 2.265(4) . ?
Mn1 N14 2.266(4) 1_445 ?
Mn2 O5 2.105(3) . ?
Mn2 O3 2.202(3) 1_566 ?
Mn2 N12 2.209(4) . ?
Mn2 N7 2.260(4) . ?
Mn2 N3 2.280(4) 1_665 ?
Mn2 O4 2.379(3) 1_566 ?
Mn2 C16 2.619(4) 1_566 ?
C1 O6 1.225(7) . ?
C1 O5 1.268(7) . ?
C1 C2 1.522(7) . ?
C2 C3 1.371(6) . ?
C2 C7 1.381(6) . ?
C3 C4 1.368(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(6) . ?
C5 C8 1.509(6) . ?
C6 C7 1.381(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O8 1.248(6) . ?
C8 O7 1.259(6) . ?
C9 O2 1.243(5) . ?
C9 O1 1.256(5) . ?
C9 C10 1.504(6) . ?
C10 C11 1.377(6) . ?
C10 C15 1.383(6) . ?
C11 C12 1.375(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(6) . ?
C13 C16 1.507(6) . ?
C14 C15 1.365(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O4 1.248(5) . ?
C16 O3 1.270(5) . ?
C16 Mn2 2.619(4) 1_544 ?
C17 C18 1.366(6) . ?
C17 C22 1.387(6) . ?
C17 N1 1.438(5) . ?
C18 C19 1.386(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.364(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(6) . ?
C20 N6 1.434(5) . ?
C21 C22 1.379(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.357(6) . ?
C23 N6 1.355(6) . ?
C23 H23 0.9300 . ?
C24 N7 1.349(6) . ?
C24 H24 0.9300 . ?
C25 N7 1.299(5) . ?
C25 N6 1.349(5) . ?
C25 H25 0.9300 . ?
C26 C30 1.371(6) . ?
C26 C27 1.380(7) . ?
C26 N1 1.415(6) . ?
C27 C28 1.380(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(6) . ?
C28 H28 0.9300 . ?
C29 C31 1.348(7) . ?
C29 N4 1.441(6) . ?
C30 C31 1.378(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 N5 1.307(6) . ?
C32 N4 1.331(6) . ?
C32 H32 0.9300 . ?
C33 N4 1.341(7) . ?
C33 C34 1.354(8) . ?
C33 H33 0.9300 . ?
C34 N5 1.331(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(6) . ?
C35 C40 1.400(6) . ?
C35 N1 1.419(6) . ?
C36 C37 1.355(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.369(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.378(6) . ?
C38 N2 1.429(5) . ?
C39 C40 1.371(6) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.330(6) . ?
C41 N2 1.378(6) . ?
C41 H41 0.9300 . ?
C42 N3 1.371(5) . ?
C42 H42 0.9300 . ?
C43 N3 1.324(5) . ?
C43 N2 1.348(5) . ?
C43 H43 0.9300 . ?
C44 C49 1.355(8) . ?
C44 C45 1.390(7) . ?
C44 N8 1.413(6) . ?
C45 C46 1.386(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.369(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.351(7) . ?
C47 N9 1.411(5) . ?
C48 C49 1.408(7) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 N9 1.360(6) . ?
C50 C51 1.364(6) . ?
C50 H50 0.9300 . ?
C51 N10 1.353(6) . ?
C51 H51 0.9300 . ?
C52 N10 1.314(5) . ?
C52 N9 1.333(6) . ?
C52 H52 0.9300 . ?
C53 C58 1.362(7) . ?
C53 C54 1.369(7) . ?
C53 N8 1.435(6) . ?
C54 C55 1.381(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.374(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.364(6) . ?
C56 N11 1.421(6) . ?
C57 C58 1.378(7) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.342(7) . ?
C59 N11 1.343(6) . ?
C59 H59 0.9300 . ?
C60 N12 1.374(5) . ?
C60 H60 0.9300 . ?
C61 N12 1.311(5) . ?
C61 N11 1.349(6) . ?
C61 H61 0.9300 . ?
C62 C66 1.343(8) . ?
C62 C63 1.363(7) . ?
C62 N8 1.384(6) . ?
C63 C64 1.392(7) . ?
C63 H63 0.9300 . ?
C64 C65 1.349(7) . ?
C64 H64 0.9300 . ?
C65 C67 1.327(7) . ?
C65 N13 1.433(7) . ?
C66 C67 1.373(9) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 N14 1.291(6) . ?
C68 N13 1.333(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.345(7) . ?
C69 N13 1.366(7) . ?
C69 H69 0.9300 . ?
C70 N14 1.367(6) . ?
C70 H70 0.9300 . ?
N3 Mn2 2.280(4) 1_445 ?
N14 Mn1 2.266(4) 1_665 ?
O3 Mn2 2.202(3) 1_544 ?
O4 Mn2 2.379(3) 1_544 ?
O1W H1WA 0.83(3) . ?
O1W H1WB 0.84(3) . ?
O2W H2WA 0.82(3) . ?
O2W H2WB 0.80(3) . ?
O3W H3WA 0.90(3) . ?
O3W H3WB 0.92(3) . ?
O4W H4WA 0.87(3) . ?

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 O1W 88.50(12) . . ?
O2 Mn1 O2W 172.09(14) . . ?
O1W Mn1 O2W 85.74(13) . . ?
O2 Mn1 N5 94.12(14) . . ?
O1W Mn1 N5 172.62(14) . . ?
O2W Mn1 N5 92.26(15) . . ?
O2 Mn1 N10 87.37(13) . . ?
O1W Mn1 N10 94.55(14) . . ?
O2W Mn1 N10 87.69(14) . . ?
N5 Mn1 N10 92.46(15) . . ?
O2 Mn1 N14 88.72(14) . 1_445 ?
O1W Mn1 N14 85.03(14) . 1_445 ?
O2W Mn1 N14 96.17(15) . 1_445 ?
N5 Mn1 N14 88.14(15) . 1_445 ?
N10 Mn1 N14 176.07(16) . 1_445 ?
O5 Mn2 O3 109.33(14) . 1_566 ?
O5 Mn2 N12 93.60(15) . . ?
O3 Mn2 N12 157.02(14) 1_566 . ?
O5 Mn2 N7 91.31(14) . . ?
O3 Mn2 N7 90.79(12) 1_566 . ?
N12 Mn2 N7 90.16(14) . . ?
O5 Mn2 N3 91.21(13) . 1_665 ?
O3 Mn2 N3 87.05(12) 1_566 1_665 ?
N12 Mn2 N3 91.09(14) . 1_665 ?
N7 Mn2 N3 177.12(14) . 1_665 ?
O5 Mn2 O4 166.53(13) . 1_566 ?
O3 Mn2 O4 57.23(11) 1_566 1_566 ?
N12 Mn2 O4 99.81(13) . 1_566 ?
N7 Mn2 O4 89.86(12) . 1_566 ?
N3 Mn2 O4 87.37(11) 1_665 1_566 ?
O5 Mn2 C16 138.13(16) . 1_566 ?
O3 Mn2 C16 28.92(12) 1_566 1_566 ?
N12 Mn2 C16 128.09(16) . 1_566 ?
N7 Mn2 C16 92.08(13) . 1_566 ?
N3 Mn2 C16 85.10(13) 1_665 1_566 ?
O4 Mn2 C16 28.40(12) 1_566 1_566 ?
O6 C1 O5 124.8(5) . . ?
O6 C1 C2 117.4(6) . . ?
O5 C1 C2 117.6(5) . . ?
C3 C2 C7 118.7(4) . . ?
C3 C2 C1 119.7(5) . . ?
C7 C2 C1 121.6(5) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.4(5) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 117.8(4) . . ?
C4 C5 C8 122.0(5) . . ?
C6 C5 C8 120.2(4) . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 119.7(5) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
O8 C8 O7 125.9(5) . . ?
O8 C8 C5 118.0(5) . . ?
O7 C8 C5 116.0(5) . . ?
O2 C9 O1 125.4(4) . . ?
O2 C9 C10 117.7(5) . . ?
O1 C9 C10 116.9(5) . . ?
C11 C10 C15 117.4(4) . . ?
C11 C10 C9 121.1(4) . . ?
C15 C10 C9 121.5(5) . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 C16 120.4(4) . . ?
C12 C13 C16 120.6(4) . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C10 122.2(4) . . ?
C14 C15 H15 118.9 . . ?
C10 C15 H15 118.9 . . ?
O4 C16 O3 121.7(4) . . ?
O4 C16 C13 120.2(4) . . ?
O3 C16 C13 118.1(4) . . ?
O4 C16 Mn2 65.1(2) . 1_544 ?
O3 C16 Mn2 57.0(2) . 1_544 ?
C13 C16 Mn2 171.2(3) . 1_544 ?
C18 C17 C22 120.4(4) . . ?
C18 C17 N1 119.0(4) . . ?
C22 C17 N1 120.6(4) . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.4(4) . . ?
C19 C20 N6 120.7(4) . . ?
C21 C20 N6 119.9(4) . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C17 119.1(4) . . ?
C21 C22 H22 120.4 . . ?
C17 C22 H22 120.4 . . ?
C24 C23 N6 105.7(5) . . ?
C24 C23 H23 127.2 . . ?
N6 C23 H23 127.2 . . ?
N7 C24 C23 110.8(4) . . ?
N7 C24 H24 124.6 . . ?
C23 C24 H24 124.6 . . ?
N7 C25 N6 112.6(4) . . ?
N7 C25 H25 123.7 . . ?
N6 C25 H25 123.7 . . ?
C30 C26 C27 117.7(5) . . ?
C30 C26 N1 122.2(5) . . ?
C27 C26 N1 120.1(4) . . ?
C28 C27 C26 121.4(5) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 118.9(5) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C31 C29 C28 120.6(5) . . ?
C31 C29 N4 120.0(4) . . ?
C28 C29 N4 119.3(5) . . ?
C26 C30 C31 121.2(5) . . ?
C26 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C29 C31 C30 120.1(5) . . ?
C29 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
N5 C32 N4 114.6(5) . . ?
N5 C32 H32 122.7 . . ?
N4 C32 H32 122.7 . . ?
N4 C33 C34 106.3(5) . . ?
N4 C33 H33 126.8 . . ?
C34 C33 H33 126.8 . . ?
N5 C34 C33 111.5(6) . . ?
N5 C34 H34 124.2 . . ?
C33 C34 H34 124.2 . . ?
C36 C35 C40 118.8(4) . . ?
C36 C35 N1 120.5(4) . . ?
C40 C35 N1 120.6(5) . . ?
C37 C36 C35 120.8(4) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 121.1(5) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 118.9(4) . . ?
C37 C38 N2 119.9(4) . . ?
C39 C38 N2 121.2(4) . . ?
C40 C39 C38 121.1(4) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C35 119.3(4) . . ?
C39 C40 H40 120.3 . . ?
C35 C40 H40 120.3 . . ?
C42 C41 N2 107.0(4) . . ?
C42 C41 H41 126.5 . . ?
N2 C41 H41 126.5 . . ?
C41 C42 N3 110.3(5) . . ?
C41 C42 H42 124.8 . . ?
N3 C42 H42 124.8 . . ?
N3 C43 N2 111.6(4) . . ?
N3 C43 H43 124.2 . . ?
N2 C43 H43 124.2 . . ?
C49 C44 C45 118.4(5) . . ?
C49 C44 N8 120.9(6) . . ?
C45 C44 N8 120.7(5) . . ?
C46 C45 C44 120.8(5) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C47 C46 C45 119.9(5) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C46 120.1(4) . . ?
C48 C47 N9 119.6(5) . . ?
C46 C47 N9 120.3(5) . . ?
C47 C48 C49 120.1(6) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C44 C49 C48 120.8(6) . . ?
C44 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
N9 C50 C51 106.4(5) . . ?
N9 C50 H50 126.8 . . ?
C51 C50 H50 126.8 . . ?
N10 C51 C50 110.1(5) . . ?
N10 C51 H51 125.0 . . ?
C50 C51 H51 125.0 . . ?
N10 C52 N9 113.4(5) . . ?
N10 C52 H52 123.3 . . ?
N9 C52 H52 123.3 . . ?
C58 C53 C54 118.9(5) . . ?
C58 C53 N8 121.9(6) . . ?
C54 C53 N8 119.2(5) . . ?
C53 C54 C55 120.2(5) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 120.3(5) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C57 C56 C55 119.5(5) . . ?
C57 C56 N11 120.5(4) . . ?
C55 C56 N11 119.9(5) . . ?
C56 C57 C58 119.6(5) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C53 C58 C57 121.5(6) . . ?
C53 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C60 C59 N11 107.2(4) . . ?
C60 C59 H59 126.4 . . ?
N11 C59 H59 126.4 . . ?
C59 C60 N12 109.8(5) . . ?
C59 C60 H60 125.1 . . ?
N12 C60 H60 125.1 . . ?
N12 C61 N11 111.9(4) . . ?
N12 C61 H61 124.0 . . ?
N11 C61 H61 124.0 . . ?
C66 C62 C63 116.7(6) . . ?
C66 C62 N8 120.9(5) . . ?
C63 C62 N8 122.3(5) . . ?
C62 C63 C64 120.9(5) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C65 C64 C63 119.8(5) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C67 C65 C64 119.8(6) . . ?
C67 C65 N13 117.2(6) . . ?
C64 C65 N13 122.6(5) . . ?
C62 C66 C67 122.9(6) . . ?
C62 C66 H66 118.6 . . ?
C67 C66 H66 118.6 . . ?
C65 C67 C66 119.7(6) . . ?
C65 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
N14 C68 N13 113.2(5) . . ?
N14 C68 H68 123.4 . . ?
N13 C68 H68 123.4 . . ?
C70 C69 N13 107.1(5) . . ?
C70 C69 H69 126.4 . . ?
N13 C69 H69 126.4 . . ?
C69 C70 N14 108.9(5) . . ?
C69 C70 H70 125.5 . . ?
N14 C70 H70 125.5 . . ?
C26 N1 C35 122.3(3) . . ?
C26 N1 C17 119.3(4) . . ?
C35 N1 C17 117.9(4) . . ?
C43 N2 C41 106.0(4) . . ?
C43 N2 C38 128.3(4) . . ?
C41 N2 C38 125.7(4) . . ?
C43 N3 C42 105.0(3) . . ?
C43 N3 Mn2 135.0(3) . 1_445 ?
C42 N3 Mn2 119.9(3) . 1_445 ?
C32 N4 C33 104.8(5) . . ?
C32 N4 C29 127.5(5) . . ?
C33 N4 C29 127.7(5) . . ?
C32 N5 C34 102.8(5) . . ?
C32 N5 Mn1 128.6(4) . . ?
C34 N5 Mn1 128.5(4) . . ?
C25 N6 C23 106.2(4) . . ?
C25 N6 C20 127.0(4) . . ?
C23 N6 C20 126.6(4) . . ?
C25 N7 C24 104.8(4) . . ?
C25 N7 Mn2 127.3(3) . . ?
C24 N7 Mn2 126.9(3) . . ?
C62 N8 C44 121.1(5) . . ?
C62 N8 C53 120.6(4) . . ?
C44 N8 C53 117.8(4) . . ?
C52 N9 C50 105.8(4) . . ?
C52 N9 C47 127.0(5) . . ?
C50 N9 C47 126.9(5) . . ?
C52 N10 C51 104.3(4) . . ?
C52 N10 Mn1 128.4(4) . . ?
C51 N10 Mn1 126.4(3) . . ?
C59 N11 C61 106.5(4) . . ?
C59 N11 C56 126.9(4) . . ?
C61 N11 C56 126.6(4) . . ?
C61 N12 C60 104.6(4) . . ?
C61 N12 Mn2 132.3(3) . . ?
C60 N12 Mn2 122.8(3) . . ?
C68 N13 C69 105.3(5) . . ?
C68 N13 C65 128.2(5) . . ?
C69 N13 C65 126.0(5) . . ?
C68 N14 C70 105.4(4) . . ?
C68 N14 Mn1 131.9(4) . 1_665 ?
C70 N14 Mn1 121.9(4) . 1_665 ?
C9 O2 Mn1 130.2(3) . . ?
C16 O3 Mn2 94.1(3) . 1_544 ?
C16 O4 Mn2 86.6(3) . 1_544 ?
C1 O5 Mn2 123.1(4) . . ?
Mn1 O1W H1WA 95(5) . . ?
Mn1 O1W H1WB 93(5) . . ?
H1WA O1W H1WB 107(4) . . ?
Mn1 O2W H2WA 106(5) . . ?
Mn1 O2W H2WB 134(5) . . ?
H2WA O2W H2WB 114(5) . . ?
H3WA O3W H3WB 90(3) . . ?

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
O6 C1 C2 C3 0.5(8) . . . . ?
O5 C1 C2 C3 176.3(5) . . . . ?
O6 C1 C2 C7 179.9(6) . . . . ?
O5 C1 C2 C7 -4.3(7) . . . . ?
C7 C2 C3 C4 1.4(7) . . . . ?
C1 C2 C3 C4 -179.2(4) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
C3 C4 C5 C8 -178.3(4) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
C8 C5 C6 C7 179.7(4) . . . . ?
C3 C2 C7 C6 0.0(7) . . . . ?
C1 C2 C7 C6 -179.4(4) . . . . ?
C5 C6 C7 C2 -0.9(7) . . . . ?
C4 C5 C8 O8 -11.1(6) . . . . ?
C6 C5 C8 O8 169.6(4) . . . . ?
C4 C5 C8 O7 171.1(4) . . . . ?
C6 C5 C8 O7 -8.2(6) . . . . ?
O2 C9 C10 C11 -1.4(7) . . . . ?
O1 C9 C10 C11 175.9(5) . . . . ?
O2 C9 C10 C15 -179.9(4) . . . . ?
O1 C9 C10 C15 -2.5(7) . . . . ?
C15 C10 C11 C12 1.8(7) . . . . ?
C9 C10 C11 C12 -176.7(4) . . . . ?
C10 C11 C12 C13 0.9(7) . . . . ?
C11 C12 C13 C14 -2.3(7) . . . . ?
C11 C12 C13 C16 177.8(4) . . . . ?
C12 C13 C14 C15 1.0(7) . . . . ?
C16 C13 C14 C15 -179.1(4) . . . . ?
C13 C14 C15 C10 1.8(7) . . . . ?
C11 C10 C15 C14 -3.1(7) . . . . ?
C9 C10 C15 C14 175.3(4) . . . . ?
C14 C13 C16 O4 -0.3(6) . . . . ?
C12 C13 C16 O4 179.6(4) . . . . ?
C14 C13 C16 O3 -178.5(4) . . . . ?
C12 C13 C16 O3 1.4(6) . . . . ?
C14 C13 C16 Mn2 -124(2) . . . 1_544 ?
C12 C13 C16 Mn2 55(3) . . . 1_544 ?
C22 C17 C18 C19 0.9(7) . . . . ?
N1 C17 C18 C19 177.8(4) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C18 C19 C20 C21 -1.2(7) . . . . ?
C18 C19 C20 N6 -180.0(4) . . . . ?
C19 C20 C21 C22 1.4(7) . . . . ?
N6 C20 C21 C22 -179.8(4) . . . . ?
C20 C21 C22 C17 -0.5(7) . . . . ?
C18 C17 C22 C21 -0.7(7) . . . . ?
N1 C17 C22 C21 -177.5(4) . . . . ?
N6 C23 C24 N7 0.7(6) . . . . ?
C30 C26 C27 C28 -3.6(8) . . . . ?
N1 C26 C27 C28 176.6(5) . . . . ?
C26 C27 C28 C29 2.5(9) . . . . ?
C27 C28 C29 C31 0.6(8) . . . . ?
C27 C28 C29 N4 -178.0(5) . . . . ?
C27 C26 C30 C31 1.7(8) . . . . ?
N1 C26 C30 C31 -178.5(5) . . . . ?
C28 C29 C31 C30 -2.4(8) . . . . ?
N4 C29 C31 C30 176.2(5) . . . . ?
C26 C30 C31 C29 1.2(9) . . . . ?
N4 C33 C34 N5 -2.0(10) . . . . ?
C40 C35 C36 C37 0.1(7) . . . . ?
N1 C35 C36 C37 178.2(4) . . . . ?
C35 C36 C37 C38 -0.9(7) . . . . ?
C36 C37 C38 C39 0.9(7) . . . . ?
C36 C37 C38 N2 -178.8(4) . . . . ?
C37 C38 C39 C40 -0.1(6) . . . . ?
N2 C38 C39 C40 179.6(4) . . . . ?
C38 C39 C40 C35 -0.6(7) . . . . ?
C36 C35 C40 C39 0.6(7) . . . . ?
N1 C35 C40 C39 -177.5(4) . . . . ?
N2 C41 C42 N3 0.6(6) . . . . ?
C49 C44 C45 C46 -0.7(9) . . . . ?
N8 C44 C45 C46 -179.0(5) . . . . ?
C44 C45 C46 C47 0.4(8) . . . . ?
C45 C46 C47 C48 -1.0(9) . . . . ?
C45 C46 C47 N9 -178.3(4) . . . . ?
C46 C47 C48 C49 2.0(11) . . . . ?
N9 C47 C48 C49 179.3(6) . . . . ?
C45 C44 C49 C48 1.7(11) . . . . ?
N8 C44 C49 C48 180.0(7) . . . . ?
C47 C48 C49 C44 -2.4(12) . . . . ?
N9 C50 C51 N10 1.3(6) . . . . ?
C58 C53 C54 C55 -0.3(9) . . . . ?
N8 C53 C54 C55 -179.2(5) . . . . ?
C53 C54 C55 C56 -0.8(8) . . . . ?
C54 C55 C56 C57 1.2(8) . . . . ?
C54 C55 C56 N11 -178.9(4) . . . . ?
C55 C56 C57 C58 -0.4(8) . . . . ?
N11 C56 C57 C58 179.6(4) . . . . ?
C54 C53 C58 C57 1.0(9) . . . . ?
N8 C53 C58 C57 179.9(5) . . . . ?
C56 C57 C58 C53 -0.7(9) . . . . ?
N11 C59 C60 N12 -0.5(6) . . . . ?
C66 C62 C63 C64 -2.4(10) . . . . ?
N8 C62 C63 C64 -178.6(5) . . . . ?
C62 C63 C64 C65 -0.7(9) . . . . ?
C63 C64 C65 C67 5.2(10) . . . . ?
C63 C64 C65 N13 177.6(5) . . . . ?
C63 C62 C66 C67 1.2(14) . . . . ?
N8 C62 C66 C67 177.5(9) . . . . ?
C64 C65 C67 C66 -6.4(14) . . . . ?
N13 C65 C67 C66 -179.2(9) . . . . ?
C62 C66 C67 C65 3.2(17) . . . . ?
N13 C69 C70 N14 0.4(7) . . . . ?
C30 C26 N1 C35 -34.2(7) . . . . ?
C27 C26 N1 C35 145.6(5) . . . . ?
C30 C26 N1 C17 137.3(5) . . . . ?
C27 C26 N1 C17 -42.9(7) . . . . ?
C36 C35 N1 C26 137.3(5) . . . . ?
C40 C35 N1 C26 -44.6(7) . . . . ?
C36 C35 N1 C17 -34.3(6) . . . . ?
C40 C35 N1 C17 143.8(4) . . . . ?
C18 C17 N1 C26 133.8(5) . . . . ?
C22 C17 N1 C26 -49.4(7) . . . . ?
C18 C17 N1 C35 -54.4(6) . . . . ?
C22 C17 N1 C35 122.5(5) . . . . ?
N3 C43 N2 C41 -0.2(5) . . . . ?
N3 C43 N2 C38 177.6(4) . . . . ?
C42 C41 N2 C43 -0.3(6) . . . . ?
C42 C41 N2 C38 -178.1(4) . . . . ?
C37 C38 N2 C43 -137.4(4) . . . . ?
C39 C38 N2 C43 42.9(6) . . . . ?
C37 C38 N2 C41 39.9(7) . . . . ?
C39 C38 N2 C41 -139.7(5) . . . . ?
N2 C43 N3 C42 0.6(5) . . . . ?
N2 C43 N3 Mn2 178.0(3) . . . 1_445 ?
C41 C42 N3 C43 -0.8(6) . . . . ?
C41 C42 N3 Mn2 -178.6(3) . . . 1_445 ?
N5 C32 N4 C33 -0.7(7) . . . . ?
N5 C32 N4 C29 -179.9(4) . . . . ?
C34 C33 N4 C32 1.6(8) . . . . ?
C34 C33 N4 C29 -179.3(6) . . . . ?
C31 C29 N4 C32 -38.6(7) . . . . ?
C28 C29 N4 C32 140.0(5) . . . . ?
C31 C29 N4 C33 142.4(7) . . . . ?
C28 C29 N4 C33 -39.0(8) . . . . ?
N4 C32 N5 C34 -0.4(7) . . . . ?
N4 C32 N5 Mn1 -176.6(3) . . . . ?
C33 C34 N5 C32 1.5(8) . . . . ?
C33 C34 N5 Mn1 177.6(5) . . . . ?
O2 Mn1 N5 C32 171.3(4) . . . . ?
O1W Mn1 N5 C32 60.7(13) . . . . ?
O2W Mn1 N5 C32 -13.3(4) . . . . ?
N10 Mn1 N5 C32 -101.1(4) . . . . ?
N14 Mn1 N5 C32 82.8(4) 1_445 . . . ?
O2 Mn1 N5 C34 -3.9(6) . . . . ?
O1W Mn1 N5 C34 -114.5(11) . . . . ?
O2W Mn1 N5 C34 171.4(6) . . . . ?
N10 Mn1 N5 C34 83.7(6) . . . . ?
N14 Mn1 N5 C34 -92.4(6) 1_445 . . . ?
N7 C25 N6 C23 -0.4(5) . . . . ?
N7 C25 N6 C20 174.4(4) . . . . ?
C24 C23 N6 C25 -0.2(6) . . . . ?
C24 C23 N6 C20 -175.0(4) . . . . ?
C19 C20 N6 C25 -133.9(5) . . . . ?
C21 C20 N6 C25 47.3(6) . . . . ?
C19 C20 N6 C23 39.8(7) . . . . ?
C21 C20 N6 C23 -139.0(5) . . . . ?
N6 C25 N7 C24 0.8(5) . . . . ?
N6 C25 N7 Mn2 -168.2(3) . . . . ?
C23 C24 N7 C25 -0.9(6) . . . . ?
C23 C24 N7 Mn2 168.1(3) . . . . ?
O5 Mn2 N7 C25 104.9(4) . . . . ?
O3 Mn2 N7 C25 -145.8(4) 1_566 . . . ?
N12 Mn2 N7 C25 11.3(4) . . . . ?
N3 Mn2 N7 C25 -104(3) 1_665 . . . ?
O4 Mn2 N7 C25 -88.5(4) 1_566 . . . ?
C16 Mn2 N7 C25 -116.9(4) 1_566 . . . ?
O5 Mn2 N7 C24 -61.7(4) . . . . ?
O3 Mn2 N7 C24 47.6(4) 1_566 . . . ?
N12 Mn2 N7 C24 -155.4(4) . . . . ?
N3 Mn2 N7 C24 89(3) 1_665 . . . ?
O4 Mn2 N7 C24 104.8(4) 1_566 . . . ?
C16 Mn2 N7 C24 76.5(4) 1_566 . . . ?
C66 C62 N8 C44 -37.2(10) . . . . ?
C63 C62 N8 C44 138.8(6) . . . . ?
C66 C62 N8 C53 151.2(8) . . . . ?
C63 C62 N8 C53 -32.7(9) . . . . ?
C49 C44 N8 C62 -31.2(10) . . . . ?
C45 C44 N8 C62 147.1(6) . . . . ?
C49 C44 N8 C53 140.6(7) . . . . ?
C45 C44 N8 C53 -41.1(8) . . . . ?
C58 C53 N8 C62 -59.8(8) . . . . ?
C54 C53 N8 C62 119.1(6) . . . . ?
C58 C53 N8 C44 128.3(6) . . . . ?
C54 C53 N8 C44 -52.8(8) . . . . ?
N10 C52 N9 C50 2.1(5) . . . . ?
N10 C52 N9 C47 175.7(4) . . . . ?
C51 C50 N9 C52 -2.0(6) . . . . ?
C51 C50 N9 C47 -175.6(5) . . . . ?
C48 C47 N9 C52 -134.2(6) . . . . ?
C46 C47 N9 C52 43.1(7) . . . . ?
C48 C47 N9 C50 38.1(8) . . . . ?
C46 C47 N9 C50 -144.6(5) . . . . ?
N9 C52 N10 C51 -1.3(5) . . . . ?
N9 C52 N10 Mn1 -171.2(3) . . . . ?
C50 C51 N10 C52 -0.1(6) . . . . ?
C50 C51 N10 Mn1 170.1(3) . . . . ?
O2 Mn1 N10 C52 111.4(4) . . . . ?
O1W Mn1 N10 C52 -160.3(4) . . . . ?
O2W Mn1 N10 C52 -74.8(4) . . . . ?
N5 Mn1 N10 C52 17.4(4) . . . . ?
N14 Mn1 N10 C52 116(2) 1_445 . . . ?
O2 Mn1 N10 C51 -56.4(4) . . . . ?
O1W Mn1 N10 C51 31.9(4) . . . . ?
O2W Mn1 N10 C51 117.4(4) . . . . ?
N5 Mn1 N10 C51 -150.4(4) . . . . ?
N14 Mn1 N10 C51 -52(2) 1_445 . . . ?
C60 C59 N11 C61 1.2(6) . . . . ?
C60 C59 N11 C56 -178.1(4) . . . . ?
N12 C61 N11 C59 -1.5(5) . . . . ?
N12 C61 N11 C56 177.7(4) . . . . ?
C57 C56 N11 C59 145.9(5) . . . . ?
C55 C56 N11 C59 -34.1(7) . . . . ?
C57 C56 N11 C61 -33.1(7) . . . . ?
C55 C56 N11 C61 146.9(5) . . . . ?
N11 C61 N12 C60 1.2(5) . . . . ?
N11 C61 N12 Mn2 -172.1(3) . . . . ?
C59 C60 N12 C61 -0.4(6) . . . . ?
C59 C60 N12 Mn2 173.6(3) . . . . ?
O5 Mn2 N12 C61 170.6(4) . . . . ?
O3 Mn2 N12 C61 -5.7(6) 1_566 . . . ?
N7 Mn2 N12 C61 -98.1(4) . . . . ?
N3 Mn2 N12 C61 79.3(4) 1_665 . . . ?
O4 Mn2 N12 C61 -8.2(4) 1_566 . . . ?
C16 Mn2 N12 C61 -5.3(5) 1_566 . . . ?
O5 Mn2 N12 C60 -1.6(4) . . . . ?
O3 Mn2 N12 C60 -177.9(3) 1_566 . . . ?
N7 Mn2 N12 C60 89.7(4) . . . . ?
N3 Mn2 N12 C60 -92.9(4) 1_665 . . . ?
O4 Mn2 N12 C60 179.6(3) 1_566 . . . ?
C16 Mn2 N12 C60 -177.5(3) 1_566 . . . ?
N14 C68 N13 C69 0.5(7) . . . . ?
N14 C68 N13 C65 172.9(5) . . . . ?
C70 C69 N13 C68 -0.6(7) . . . . ?
C70 C69 N13 C65 -173.1(5) . . . . ?
C67 C65 N13 C68 -128.8(7) . . . . ?
C64 C65 N13 C68 58.6(9) . . . . ?
C67 C65 N13 C69 42.1(10) . . . . ?
C64 C65 N13 C69 -130.5(7) . . . . ?
N13 C68 N14 C70 -0.3(6) . . . . ?
N13 C68 N14 Mn1 -169.6(3) . . . 1_665 ?
C69 C70 N14 C68 -0.1(7) . . . . ?
C69 C70 N14 Mn1 170.6(4) . . . 1_665 ?
O1 C9 O2 Mn1 -22.5(8) . . . . ?
C10 C9 O2 Mn1 154.6(3) . . . . ?
O1W Mn1 O2 C9 2.5(4) . . . . ?
O2W Mn1 O2 C9 45.7(11) . . . . ?
N5 Mn1 O2 C9 -170.6(4) . . . . ?
N10 Mn1 O2 C9 97.1(4) . . . . ?
N14 Mn1 O2 C9 -82.5(4) 1_445 . . . ?
O4 C16 O3 Mn2 -6.7(4) . . . 1_544 ?
C13 C16 O3 Mn2 171.5(3) . . . 1_544 ?
O3 C16 O4 Mn2 6.2(4) . . . 1_544 ?
C13 C16 O4 Mn2 -172.0(3) . . . 1_544 ?
O6 C1 O5 Mn2 25.3(9) . . . . ?
C2 C1 O5 Mn2 -150.1(3) . . . . ?
O3 Mn2 O5 C1 -20.5(4) 1_566 . . . ?
N12 Mn2 O5 C1 161.1(4) . . . . ?
N7 Mn2 O5 C1 70.8(4) . . . . ?
N3 Mn2 O5 C1 -107.8(4) 1_665 . . . ?
O4 Mn2 O5 C1 -24.0(8) 1_566 . . . ?
C16 Mn2 O5 C1 -23.8(5) 1_566 . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.057
_exptl_crystal_recrystallization_method hydrothermal
