# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Qiang Xu'
_publ_contact_author_email       Q.XU@AIST.GO.JP

_publ_section_title              
;
Porous metal-organic framework of manganese(II)
4,4'-biphenyldicarboxylate with open nano channels and rare cem
net topology
;
loop_
_publ_author_name
'Qiang Xu'
'Miao Du'
'Goro Maruta'
'Sadamu Takeda'
'Tetsuya Yamada'
'Rui-Qin Zhong'
'Ru-Qiang Zou'

# Attachment 'B916168F.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 696895'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H60 Mn4 N4 O20'
_chemical_formula_weight         1472.99

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

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

_cell_length_a                   13.819(3)
_cell_length_b                   15.382(3)
_cell_length_c                   24.383(5)
_cell_angle_alpha                100.41(3)
_cell_angle_beta                 95.25(3)
_cell_angle_gamma                101.09(3)
_cell_volume                     4959.8(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2965
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9245
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_special_details           
;
Refinement using reflections with F² > -3.0 sigma(F²).
The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are
based on F, with F set to zero for negative F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;

_diffrn_ambient_temperature      293(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35966
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.01
_reflns_number_total             16813
_reflns_number_gt                11923
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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 > 2sigma(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. It should be noted that
N,N'-dimethylformamide (DMF) molecules in the structure were randomly
dispersed and thus difficult to refine using conventional discrete-atom
models. This may be ascribed to the large channels resulting in the weak
interactions with uncoordinated DMF molecules, so some atoms of DMF
molecules with poor thermal parameters are restrained and refined
isotropically. The two non-coordinated DMF molecules are refined with
half-occupacy in an asymmetric unit.
;

_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)+(0.1901P)²+1.3017P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16813
_refine_ls_number_parameters     841
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2782
_refine_ls_wR_factor_gt          0.2439
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.047
_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
C70 C 0.2156(15) 0.2739(19) 0.9703(7) 0.290 Uiso 1 1 d D . .
Mn1 Mn 0.82539(5) 0.35644(4) 0.67661(3) 0.0394(2) Uani 1 1 d . . .
Mn2 Mn 0.63213(5) 0.44387(4) 0.72616(3) 0.0393(2) Uani 1 1 d . . .
Mn3 Mn 0.39124(5) 0.34591(4) 0.67524(3) 0.0369(2) Uani 1 1 d . . .
Mn4 Mn 0.18142(5) 0.30163(5) 0.73737(4) 0.0515(2) Uani 1 1 d . . .
C1 C 0.8504(4) 0.6332(3) 0.6769(2) 0.0564(13) Uani 1 1 d . . .
C2 C 0.7748(5) 0.6783(4) 0.6835(4) 0.092(2) Uani 1 1 d . . .
H2 H 0.7120 0.6470 0.6874 0.110 Uiso 1 1 calc R . .
C3 C 0.7912(5) 0.7709(5) 0.6846(4) 0.104(3) Uani 1 1 d . . .
H3 H 0.7388 0.8004 0.6894 0.124 Uiso 1 1 calc R . .
C4 C 0.8816(4) 0.8195(4) 0.6788(3) 0.0659(16) Uani 1 1 d . . .
C5 C 0.9574(5) 0.7735(4) 0.6706(4) 0.091(3) Uani 1 1 d . . .
H5 H 1.0194 0.8040 0.6649 0.110 Uiso 1 1 calc R . .
C6 C 0.9410(5) 0.6816(4) 0.6710(4) 0.091(3) Uani 1 1 d . . .
H6 H 0.9936 0.6522 0.6670 0.109 Uiso 1 1 calc R . .
C7 C 0.8986(4) 0.9186(4) 0.6799(3) 0.0648(15) Uani 1 1 d . . .
C8 C 0.8241(5) 0.9584(4) 0.6631(4) 0.101(3) Uani 1 1 d . . .
H8 H 0.7609 0.9229 0.6500 0.121 Uiso 1 1 calc R . .
C9 C 0.8408(5) 1.0504(4) 0.6652(4) 0.091(2) Uani 1 1 d . . .
H9 H 0.7885 1.0750 0.6527 0.110 Uiso 1 1 calc R . .
C10 C 0.9314(4) 1.1066(3) 0.6850(2) 0.0541(12) Uani 1 1 d . . .
C11 C 1.0044(5) 1.0674(5) 0.7018(5) 0.130(4) Uani 1 1 d . . .
H11 H 1.0672 1.1031 0.7156 0.155 Uiso 1 1 calc R . .
C12 C 0.9885(5) 0.9748(4) 0.6992(5) 0.134(4) Uani 1 1 d . . .
H12 H 1.0413 0.9503 0.7111 0.161 Uiso 1 1 calc R . .
C13 C 0.8332(4) 0.5338(3) 0.6771(2) 0.0513(12) Uani 1 1 d . . .
C14 C 0.9470(4) 1.2073(3) 0.6875(2) 0.0501(12) Uani 1 1 d . . .
C15 C 0.8694(4) 0.4515(5) 0.8616(2) 0.0661(15) Uani 1 1 d . . .
C16 C 0.8364(6) 0.5027(7) 0.9056(3) 0.110(3) Uani 1 1 d . . .
H16 H 0.7793 0.5249 0.8991 0.132 Uiso 1 1 calc R . .
C17 C 0.8877(6) 0.5215(8) 0.9594(3) 0.120(4) Uani 1 1 d . . .
H17 H 0.8642 0.5560 0.9886 0.144 Uiso 1 1 calc R . .
C18 C 0.9728(5) 0.4900(6) 0.9705(2) 0.088(2) Uani 1 1 d . . .
C19 C 1.0063(7) 0.4427(7) 0.9252(3) 0.123(4) Uani 1 1 d . . .
H19 H 1.0659 0.4240 0.9307 0.148 Uiso 1 1 calc R . .
C20 C 0.9552(6) 0.4226(7) 0.8729(3) 0.107(3) Uani 1 1 d . . .
H20 H 0.9791 0.3883 0.8438 0.128 Uiso 1 1 calc R . .
C21 C 0.8137(4) 0.4312(4) 0.8033(2) 0.0544(12) Uani 1 1 d . . .
C22 C 0.5653(3) 0.2070(3) 0.60086(19) 0.0429(10) Uani 1 1 d . . .
C23 C 0.4866(4) 0.1921(3) 0.5592(2) 0.0584(14) Uani 1 1 d . . .
H23 H 0.4495 0.2362 0.5574 0.070 Uiso 1 1 calc R . .
C24 C 0.4624(4) 0.1118(4) 0.5199(2) 0.0628(15) Uani 1 1 d . . .
H24 H 0.4097 0.1034 0.4915 0.075 Uiso 1 1 calc R . .
C25 C 0.5137(3) 0.0438(3) 0.5215(2) 0.0495(12) Uani 1 1 d . . .
C26 C 0.5930(5) 0.0597(4) 0.5635(3) 0.083(2) Uani 1 1 d . . .
H26 H 0.6297 0.0154 0.5655 0.100 Uiso 1 1 calc R . .
C27 C 0.6187(4) 0.1401(4) 0.6024(3) 0.0732(19) Uani 1 1 d . . .
H27 H 0.6728 0.1494 0.6301 0.088 Uiso 1 1 calc R . .
C28 C 0.5917(3) 0.2914(3) 0.64472(18) 0.0385(9) Uani 1 1 d . . .
C29 C 0.4549(4) 0.4154(4) 0.8523(2) 0.0568(13) Uani 1 1 d . . .
C30 C 0.3789(5) 0.4265(6) 0.8826(2) 0.094(3) Uani 1 1 d . . .
H30 H 0.3139 0.4117 0.8646 0.113 Uiso 1 1 calc R . .
C31 C 0.3970(5) 0.4597(7) 0.9404(3) 0.101(3) Uani 1 1 d . . .
H31 H 0.3437 0.4674 0.9601 0.121 Uiso 1 1 calc R . .
C32 C 0.4904(4) 0.4813(6) 0.9689(2) 0.079(2) Uani 1 1 d . . .
C33 C 0.5651(5) 0.4677(9) 0.9374(3) 0.145(5) Uani 1 1 d . . .
H33 H 0.6297 0.4789 0.9556 0.174 Uiso 1 1 calc R . .
C34 C 0.5492(5) 0.4389(8) 0.8810(3) 0.128(4) Uani 1 1 d . . .
H34 H 0.6032 0.4348 0.8613 0.153 Uiso 1 1 calc R . .
C35 C 0.4363(3) 0.3813(3) 0.78992(19) 0.0452(11) Uani 1 1 d . . .
C36 C 0.4515(4) 0.6458(4) 0.7112(3) 0.0689(17) Uani 1 1 d . . .
C37 C 0.3540(4) 0.6466(4) 0.6952(3) 0.0777(19) Uani 1 1 d . . .
H37 H 0.3065 0.5927 0.6865 0.093 Uiso 1 1 calc R . .
C38 C 0.3261(5) 0.7276(4) 0.6919(3) 0.083(2) Uani 1 1 d . . .
H38 H 0.2598 0.7274 0.6808 0.100 Uiso 1 1 calc R . .
C39 C 0.3949(5) 0.8085(4) 0.7048(4) 0.085(2) Uani 1 1 d . . .
C40 C 0.4936(5) 0.8071(5) 0.7255(5) 0.120(4) Uani 1 1 d . . .
H40 H 0.5402 0.8613 0.7374 0.144 Uiso 1 1 calc R . .
C41 C 0.5211(5) 0.7275(4) 0.7282(5) 0.110(3) Uani 1 1 d . . .
H41 H 0.5865 0.7275 0.7413 0.132 Uiso 1 1 calc R . .
C42 C 0.3667(5) 0.8960(4) 0.6996(4) 0.081(2) Uani 1 1 d . . .
C43 C 0.2868(5) 0.9225(4) 0.7225(4) 0.089(2) Uani 1 1 d . . .
H43 H 0.2464 0.8834 0.7400 0.107 Uiso 1 1 calc R . .
C44 C 0.2654(5) 1.0058(4) 0.7200(4) 0.086(2) Uani 1 1 d . . .
H44 H 0.2122 1.0228 0.7367 0.104 Uiso 1 1 calc R . .
C45 C 0.3229(4) 1.0640(4) 0.6927(3) 0.0631(15) Uani 1 1 d . . .
C46 C 0.4016(5) 1.0368(4) 0.6697(4) 0.087(2) Uani 1 1 d . . .
H46 H 0.4406 1.0746 0.6507 0.104 Uiso 1 1 calc R . .
C47 C 0.4243(6) 0.9554(5) 0.6740(4) 0.096(3) Uani 1 1 d . . .
H47 H 0.4800 0.9401 0.6593 0.115 Uiso 1 1 calc R . .
C48 C 0.4827(4) 0.5562(4) 0.7107(3) 0.0611(14) Uani 1 1 d . . .
C49 C 0.3055(4) 1.1572(3) 0.6914(2) 0.0569(13) Uani 1 1 d . . .
C50 C 0.1611(4) 0.4029(5) 0.5804(2) 0.0651(16) Uani 1 1 d . . .
C51 C 0.1788(8) 0.4162(11) 0.5290(4) 0.181(7) Uani 1 1 d . . .
H51 H 0.2331 0.3982 0.5141 0.217 Uiso 1 1 calc R . .
C52 C 0.1176(9) 0.4567(11) 0.4973(4) 0.194(8) Uani 1 1 d . . .
H52 H 0.1343 0.4691 0.4630 0.233 Uiso 1 1 calc R . .
C53 C 0.0330(4) 0.4781(6) 0.5165(3) 0.077(2) Uani 1 1 d . . .
C54 C 0.0162(5) 0.4630(6) 0.5680(3) 0.097(3) Uani 1 1 d . . .
H54 H -0.0398 0.4779 0.5824 0.116 Uiso 1 1 calc R . .
C55 C 0.0789(5) 0.4263(6) 0.6000(3) 0.091(3) Uani 1 1 d . . .
H55 H 0.0647 0.4175 0.6354 0.109 Uiso 1 1 calc R . .
C56 C 0.2310(4) 0.3642(4) 0.6153(2) 0.0614(14) Uani 1 1 d . . .
C57 C 0.8058(9) 0.2744(8) 0.5493(3) 0.137(4) Uani 1 1 d . . .
H57 H 0.8446 0.2346 0.5584 0.165 Uiso 1 1 calc R . .
C58 C 0.6924(15) 0.3039(17) 0.4788(6) 0.260(12) Uani 1 1 d . . .
H58A H 0.6575 0.3191 0.5103 0.390 Uiso 1 1 calc R . .
H58B H 0.6475 0.2619 0.4491 0.390 Uiso 1 1 calc R . .
H58C H 0.7186 0.3578 0.4657 0.390 Uiso 1 1 calc R . .
C59 C 0.779(3) 0.203(3) 0.4526(7) 0.60(4) Uani 1 1 d . . .
H59A H 0.7489 0.2133 0.4181 0.895 Uiso 1 1 calc R . .
H59B H 0.7482 0.1440 0.4581 0.895 Uiso 1 1 calc R . .
H59C H 0.8490 0.2050 0.4506 0.895 Uiso 1 1 calc R . .
C60 C 0.1169(7) 0.4821(7) 0.7767(5) 0.129(4) Uani 1 1 d . . .
H60 H 0.0576 0.4597 0.7526 0.155 Uiso 1 1 calc R . .
C61 C 0.2141(18) 0.5977(15) 0.8421(13) 0.41(2) Uani 1 1 d . . .
H61A H 0.1916 0.6006 0.8783 0.618 Uiso 1 1 calc R . .
H61B H 0.2483 0.6568 0.8390 0.618 Uiso 1 1 calc R . .
H61C H 0.2586 0.5568 0.8377 0.618 Uiso 1 1 calc R . .
C62 C 0.0665(15) 0.6192(11) 0.7871(11) 0.328(16) Uani 1 1 d . . .
H62A H 0.0179 0.5845 0.7564 0.492 Uiso 1 1 calc R . .
H62B H 0.1013 0.6726 0.7764 0.492 Uiso 1 1 calc R . .
H62C H 0.0337 0.6364 0.8192 0.492 Uiso 1 1 calc R . .
N1 N 0.7689(10) 0.2653(8) 0.4951(3) 0.170(5) Uani 1 1 d . . .
N2 N 0.1337(9) 0.5675(6) 0.8007(5) 0.193(6) Uani 1 1 d . . .
O1 O 0.7456(3) 0.4911(2) 0.67715(17) 0.0618(9) Uani 1 1 d . . .
O2 O 0.9043(3) 0.4949(2) 0.67618(18) 0.0659(10) Uani 1 1 d . . .
O3 O 0.8727(3) 1.2359(2) 0.67051(16) 0.0587(9) Uani 1 1 d . . .
O4 O 1.0290(3) 1.2572(3) 0.7053(2) 0.0894(16) Uani 1 1 d . . .
O5 O 0.7363(3) 0.4615(3) 0.79668(15) 0.0678(11) Uani 1 1 d . . .
O6 O 0.8507(3) 0.3875(3) 0.76512(14) 0.0603(10) Uani 1 1 d . . .
O7 O 0.6664(2) 0.3052(2) 0.68164(13) 0.0431(7) Uani 1 1 d . . .
O8 O 0.5372(2) 0.3501(2) 0.64568(13) 0.0410(7) Uani 1 1 d . . .
O9 O 0.5090(3) 0.3743(2) 0.76341(13) 0.0531(8) Uani 1 1 d . . .
O10 O 0.3491(3) 0.3613(3) 0.76556(13) 0.0553(9) Uani 1 1 d . . .
O11 O 0.4190(3) 0.4875(2) 0.68906(19) 0.0685(11) Uani 1 1 d . . .
O12 O 0.5704(3) 0.5584(2) 0.7312(2) 0.0758(12) Uani 1 1 d . . .
O13 O 0.3681(3) 1.2083(2) 0.67134(16) 0.0584(9) Uani 1 1 d . . .
O14 O 0.2299(3) 1.1783(2) 0.71227(19) 0.0662(11) Uani 1 1 d . . .
O15 O 0.3077(3) 0.3458(4) 0.59540(18) 0.0814(13) Uani 1 1 d . . .
O16 O 0.2147(3) 0.3563(3) 0.66429(16) 0.0653(10) Uani 1 1 d . . .
O17 O 0.7912(3) 0.3318(3) 0.58696(16) 0.0717(11) Uani 1 1 d . . .
O18 O 0.1667(4) 0.4307(4) 0.7816(3) 0.1019(17) Uani 1 1 d . . .
O21 O 0.1597(6) 0.2575(5) 0.8169(3) 0.125(2) Uani 1 1 d D . .
C63 C 0.5413(13) 0.7473(10) 0.6003(8) 0.117(6) Uiso 0.50 1 d PD . .
C64 C 0.671(2) 0.705(2) 0.5486(15) 0.219(14) Uiso 0.50 1 d PD . .
C65 C 0.546(2) 0.5864(12) 0.5727(14) 0.210(13) Uiso 0.50 1 d PD . .
C66 C 0.956(2) 0.851(3) 0.4408(13) 0.230(16) Uiso 0.50 1 d PD . .
C67 C 0.811(2) 0.915(3) 0.4479(14) 0.28(2) Uiso 0.50 1 d PD . .
C68 C 0.904(7) 0.897(9) 0.5331(9) 0.69(8) Uiso 0.50 1 d PD . .
N3 N 0.5843(14) 0.6779(12) 0.5731(9) 0.159(7) Uiso 0.50 1 d PD . .
N4 N 0.8886(13) 0.8846(12) 0.4741(7) 0.125(5) Uiso 0.50 1 d PD . .
O19 O 0.5885(10) 0.8259(9) 0.6038(6) 0.123(4) Uiso 0.50 1 d PD . .
O20 O 1.043(3) 0.871(3) 0.4671(16) 0.337(17) Uiso 0.50 1 d PD . .
C69 C 0.2054(14) 0.2541(17) 0.8633(6) 0.283 Uiso 1 1 d D . .
H69 H 0.2730 0.2543 0.8654 0.340 Uiso 1 1 calc R . .
C71 C 0.0481(13) 0.2305(17) 0.9139(9) 0.308 Uiso 1 1 d D . .
H71A H 0.0290 0.1854 0.9358 0.462 Uiso 1 1 calc R . .
H71B H 0.0169 0.2085 0.8758 0.462 Uiso 1 1 calc R . .
H71C H 0.0275 0.2848 0.9295 0.462 Uiso 1 1 calc R . .
H70A H 0.2078 0.3581 0.9836 0.462 Uiso 1 1 d R . .
H70B H 0.2795 0.2979 0.9764 0.462 Uiso 1 1 d R . .
H70C H 0.1824 0.2656 1.0043 0.462 Uiso 1 1 d R . .
N5 N 0.1562(14) 0.2497(17) 0.9150(7) 0.349 Uiso 1 1 d D . .


_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
C70 N5 1.460(9) . ?
C70 H70A 1.3048 . ?
C70 H70B 0.8768 . ?
C70 H70C 0.9980 . ?
Mn1 O3 2.066(3) 1_545 ?
Mn1 O6 2.105(3) . ?
Mn1 O17 2.142(4) . ?
Mn1 O2 2.201(4) . ?
Mn1 O7 2.209(3) . ?
Mn1 O1 2.526(4) . ?
Mn2 O5 2.081(4) . ?
Mn2 O12 2.089(3) . ?
Mn2 O1 2.152(4) . ?
Mn2 O9 2.190(4) . ?
Mn2 O8 2.330(3) . ?
Mn2 O7 2.366(3) . ?
Mn3 O13 2.062(3) 1_545 ?
Mn3 O11 2.096(4) . ?
Mn3 O15 2.170(4) . ?
Mn3 O8 2.197(3) . ?
Mn3 O10 2.312(3) . ?
Mn3 O16 2.468(4) . ?
Mn3 O9 2.492(3) . ?
Mn3 C56 2.630(5) . ?
Mn4 O4 2.114(4) 1_445 ?
Mn4 O14 2.137(3) 1_545 ?
Mn4 O18 2.137(5) . ?
Mn4 O16 2.153(4) . ?
Mn4 O21 2.195(6) . ?
Mn4 O10 2.313(4) . ?
C1 C6 1.364(8) . ?
C1 C2 1.367(8) . ?
C1 C13 1.502(7) . ?
C2 C3 1.394(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(8) . ?
C4 C7 1.492(7) . ?
C5 C6 1.389(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.359(9) . ?
C7 C8 1.362(8) . ?
C8 C9 1.380(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.368(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.342(8) . ?
C10 C14 1.511(7) . ?
C11 C12 1.387(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O2 1.244(6) . ?
C13 O1 1.262(6) . ?
C14 O4 1.231(6) . ?
C14 O3 1.259(6) . ?
C15 C20 1.366(8) . ?
C15 C16 1.378(9) . ?
C15 C21 1.503(7) . ?
C16 C17 1.386(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(9) . ?
C18 C18 1.513(11) 2_767 ?
C19 C20 1.352(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O6 1.253(6) . ?
C21 O5 1.255(6) . ?
C22 C23 1.374(7) . ?
C22 C27 1.380(7) . ?
C22 C28 1.486(6) . ?
C23 C24 1.383(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(7) . ?
C25 C25 1.511(9) 2_656 ?
C26 C27 1.379(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O7 1.264(5) . ?
C28 O8 1.281(5) . ?
C29 C30 1.359(8) . ?
C29 C34 1.372(9) . ?
C29 C35 1.497(7) . ?
C30 C31 1.391(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.359(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.366(8) . ?
C32 C32 1.503(11) 2_667 ?
C33 C34 1.350(9) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O10 1.248(6) . ?
C35 O9 1.255(5) . ?
C36 C37 1.371(8) . ?
C36 C41 1.397(9) . ?
C36 C48 1.519(6) . ?
C37 C38 1.387(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.378(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.415(10) . ?
C39 C42 1.495(7) . ?
C40 C41 1.361(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C47 1.370(10) . ?
C42 C43 1.378(9) . ?
C43 C44 1.379(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.385(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.368(8) . ?
C45 C49 1.504(7) . ?
C46 C47 1.367(8) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 O11 1.235(7) . ?
C48 O12 1.259(7) . ?
C49 O13 1.249(7) . ?
C49 O14 1.275(6) . ?
C50 C51 1.343(9) . ?
C50 C55 1.357(8) . ?
C50 C56 1.505(6) . ?
C51 C52 1.399(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.374(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.349(8) . ?
C53 C53 1.495(10) 2_566 ?
C54 C55 1.379(7) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 O16 1.258(7) . ?
C56 O15 1.264(7) . ?
C57 O17 1.214(8) . ?
C57 N1 1.345(11) . ?
C57 H57 0.9300 . ?
C58 N1 1.370(15) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 N1 1.322(19) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 O18 1.158(10) . ?
C60 N2 1.305(12) . ?
C60 H60 0.9300 . ?
C61 N2 1.377(18) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 N2 1.389(15) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
O3 Mn1 2.066(3) 1_565 ?
O4 Mn4 2.114(4) 1_665 ?
O13 Mn3 2.062(3) 1_565 ?
O14 Mn4 2.137(3) 1_565 ?
O21 C69 1.258(9) . ?
C63 O19 1.243(9) . ?
C63 N3 1.411(9) . ?
C64 N3 1.411(9) . ?
C65 N3 1.401(9) . ?
C66 O20 1.258(10) . ?
C66 N4 1.403(9) . ?
C67 N4 1.402(9) . ?
C68 N4 1.405(9) . ?
C69 N5 1.494(9) . ?
C69 H69 0.9300 . ?
C71 N5 1.462(9) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?

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
N5 C70 H70A 98.6 . . ?
N5 C70 H70B 124.3 . . ?
H70A C70 H70B 83.1 . . ?
N5 C70 H70C 119.3 . . ?
H70A C70 H70C 85.6 . . ?
H70B C70 H70C 116.3 . . ?
O3 Mn1 O6 94.01(15) 1_545 . ?
O3 Mn1 O17 90.27(16) 1_545 . ?
O6 Mn1 O17 175.35(15) . . ?
O3 Mn1 O2 132.04(15) 1_545 . ?
O6 Mn1 O2 88.90(17) . . ?
O17 Mn1 O2 89.60(18) . . ?
O3 Mn1 O7 98.74(14) 1_545 . ?
O6 Mn1 O7 88.75(14) . . ?
O17 Mn1 O7 88.79(15) . . ?
O2 Mn1 O7 129.20(13) . . ?
O3 Mn1 O1 172.30(14) 1_545 . ?
O6 Mn1 O1 89.95(14) . . ?
O17 Mn1 O1 85.60(15) . . ?
O2 Mn1 O1 54.55(13) . . ?
O7 Mn1 O1 74.71(12) . . ?
O5 Mn2 O12 109.04(18) . . ?
O5 Mn2 O1 91.79(17) . . ?
O12 Mn2 O1 94.64(16) . . ?
O5 Mn2 O9 94.49(16) . . ?
O12 Mn2 O9 91.19(16) . . ?
O1 Mn2 O9 169.55(14) . . ?
O5 Mn2 O8 149.45(14) . . ?
O12 Mn2 O8 101.10(15) . . ?
O1 Mn2 O8 90.65(14) . . ?
O9 Mn2 O8 79.72(12) . . ?
O5 Mn2 O7 94.80(13) . . ?
O12 Mn2 O7 155.62(16) . . ?
O1 Mn2 O7 79.18(13) . . ?
O9 Mn2 O7 91.97(12) . . ?
O8 Mn2 O7 55.86(10) . . ?
O13 Mn3 O11 173.50(17) 1_545 . ?
O13 Mn3 O15 99.33(18) 1_545 . ?
O11 Mn3 O15 86.82(19) . . ?
O13 Mn3 O8 92.09(13) 1_545 . ?
O11 Mn3 O8 89.19(14) . . ?
O15 Mn3 O8 97.29(15) . . ?
O13 Mn3 O10 88.10(15) 1_545 . ?
O11 Mn3 O10 86.20(16) . . ?
O15 Mn3 O10 131.90(14) . . ?
O8 Mn3 O10 130.10(12) . . ?
O13 Mn3 O16 97.28(15) 1_545 . ?
O11 Mn3 O16 84.34(15) . . ?
O15 Mn3 O16 56.41(15) . . ?
O8 Mn3 O16 153.13(12) . . ?
O10 Mn3 O16 75.55(13) . . ?
O13 Mn3 O9 90.59(15) 1_545 . ?
O11 Mn3 O9 83.53(15) . . ?
O15 Mn3 O9 168.34(17) . . ?
O8 Mn3 O9 76.10(11) . . ?
O10 Mn3 O9 54.00(11) . . ?
O16 Mn3 O9 128.65(12) . . ?
O13 Mn3 C56 103.31(17) 1_545 . ?
O11 Mn3 C56 81.10(17) . . ?
O15 Mn3 C56 28.55(17) . . ?
O8 Mn3 C56 124.84(17) . . ?
O10 Mn3 C56 103.43(17) . . ?
O16 Mn3 C56 28.35(16) . . ?
O9 Mn3 C56 153.55(16) . . ?
O4 Mn4 O14 99.31(16) 1_445 1_545 ?
O4 Mn4 O18 94.91(19) 1_445 . ?
O14 Mn4 O18 163.6(2) 1_545 . ?
O4 Mn4 O16 92.02(19) 1_445 . ?
O14 Mn4 O16 96.47(16) 1_545 . ?
O18 Mn4 O16 91.2(2) . . ?
O4 Mn4 O21 93.0(3) 1_445 . ?
O14 Mn4 O21 86.0(2) 1_545 . ?
O18 Mn4 O21 85.1(3) . . ?
O16 Mn4 O21 174.0(2) . . ?
O4 Mn4 O10 173.54(17) 1_445 . ?
O14 Mn4 O10 83.71(14) 1_545 . ?
O18 Mn4 O10 83.01(17) . . ?
O16 Mn4 O10 81.94(14) . . ?
O21 Mn4 O10 93.0(2) . . ?
C6 C1 C2 117.8(5) . . ?
C6 C1 C13 121.8(5) . . ?
C2 C1 C13 120.4(5) . . ?
C1 C2 C3 120.5(6) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 121.9(6) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 117.6(5) . . ?
C3 C4 C7 121.6(5) . . ?
C5 C4 C7 120.8(5) . . ?
C4 C5 C6 120.1(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 122.1(5) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C12 C7 C8 116.2(6) . . ?
C12 C7 C4 121.8(5) . . ?
C8 C7 C4 121.9(6) . . ?
C7 C8 C9 121.2(6) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 122.4(5) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C11 C10 C9 116.3(5) . . ?
C11 C10 C14 122.5(5) . . ?
C9 C10 C14 121.2(4) . . ?
C10 C11 C12 121.7(6) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 122.3(6) . . ?
C7 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
O2 C13 O1 121.4(5) . . ?
O2 C13 C1 120.0(5) . . ?
O1 C13 C1 118.6(5) . . ?
O4 C14 O3 123.0(4) . . ?
O4 C14 C10 120.6(4) . . ?
O3 C14 C10 116.4(5) . . ?
C20 C15 C16 117.6(5) . . ?
C20 C15 C21 121.9(5) . . ?
C16 C15 C21 120.5(5) . . ?
C15 C16 C17 120.6(6) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 116.7(6) . . ?
C19 C18 C18 122.6(7) . 2_767 ?
C17 C18 C18 120.7(7) . 2_767 ?
C20 C19 C18 122.0(6) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C15 121.7(6) . . ?
C19 C20 H20 119.1 . . ?
C15 C20 H20 119.1 . . ?
O6 C21 O5 125.7(5) . . ?
O6 C21 C15 116.7(5) . . ?
O5 C21 C15 117.5(5) . . ?
C23 C22 C27 118.5(4) . . ?
C23 C22 C28 121.6(4) . . ?
C27 C22 C28 119.9(4) . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 122.1(5) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 117.3(4) . . ?
C24 C25 C25 121.6(5) . 2_656 ?
C26 C25 C25 121.1(5) . 2_656 ?
C27 C26 C25 121.2(5) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C22 120.9(5) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
O7 C28 O8 119.7(4) . . ?
O7 C28 C22 120.7(4) . . ?
O8 C28 C22 119.6(4) . . ?
C30 C29 C34 117.1(5) . . ?
C30 C29 C35 121.2(5) . . ?
C34 C29 C35 121.6(5) . . ?
C29 C30 C31 120.8(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 121.8(6) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 116.0(6) . . ?
C31 C32 C32 121.5(6) . 2_667 ?
C33 C32 C32 122.5(7) . 2_667 ?
C34 C33 C32 122.8(6) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C33 C34 C29 121.2(6) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
O10 C35 O9 121.7(4) . . ?
O10 C35 C29 119.3(4) . . ?
O9 C35 C29 119.0(4) . . ?
C37 C36 C41 119.6(5) . . ?
C37 C36 C48 119.9(5) . . ?
C41 C36 C48 120.6(5) . . ?
C36 C37 C38 120.2(6) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 121.0(6) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 117.9(5) . . ?
C38 C39 C42 121.7(6) . . ?
C40 C39 C42 120.3(6) . . ?
C41 C40 C39 120.8(7) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C36 120.1(6) . . ?
C40 C41 H41 119.9 . . ?
C36 C41 H41 119.9 . . ?
C47 C42 C43 117.5(5) . . ?
C47 C42 C39 119.9(6) . . ?
C43 C42 C39 122.5(6) . . ?
C42 C43 C44 121.6(6) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C45 120.1(6) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 117.9(5) . . ?
C46 C45 C49 120.0(5) . . ?
C44 C45 C49 121.9(5) . . ?
C47 C46 C45 121.6(6) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C46 C47 C42 121.2(6) . . ?
C46 C47 H47 119.4 . . ?
C42 C47 H47 119.4 . . ?
O11 C48 O12 126.1(5) . . ?
O11 C48 C36 116.0(5) . . ?
O12 C48 C36 117.9(5) . . ?
O13 C49 O14 125.5(4) . . ?
O13 C49 C45 117.1(5) . . ?
O14 C49 C45 117.4(5) . . ?
C51 C50 C55 117.9(5) . . ?
C51 C50 C56 120.8(5) . . ?
C55 C50 C56 121.2(5) . . ?
C50 C51 C52 121.5(7) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C53 C52 C51 120.4(7) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 116.8(5) . . ?
C54 C53 C53 121.9(6) . 2_566 ?
C52 C53 C53 121.2(7) . 2_566 ?
C53 C54 C55 122.6(6) . . ?
C53 C54 H54 118.7 . . ?
C55 C54 H54 118.7 . . ?
C50 C55 C54 120.7(6) . . ?
C50 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
O16 C56 O15 122.1(5) . . ?
O16 C56 C50 119.3(5) . . ?
O15 C56 C50 118.4(5) . . ?
O16 C56 Mn3 68.7(3) . . ?
O15 C56 Mn3 55.1(3) . . ?
C50 C56 Mn3 161.6(4) . . ?
O17 C57 N1 123.5(9) . . ?
O17 C57 H57 118.2 . . ?
N1 C57 H57 118.2 . . ?
N1 C58 H58A 109.5 . . ?
N1 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N1 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N1 C59 H59A 109.5 . . ?
N1 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N1 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O18 C60 N2 128.1(10) . . ?
O18 C60 H60 116.0 . . ?
N2 C60 H60 116.0 . . ?
N2 C61 H61A 109.5 . . ?
N2 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N2 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N2 C62 H62A 109.5 . . ?
N2 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N2 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 N1 C57 126.3(16) . . ?
C59 N1 C58 108.7(16) . . ?
C57 N1 C58 122.7(10) . . ?
C60 N2 C61 116.0(11) . . ?
C60 N2 C62 119.3(12) . . ?
C61 N2 C62 124.4(12) . . ?
C13 O1 Mn2 147.3(4) . . ?
C13 O1 Mn1 84.2(3) . . ?
Mn2 O1 Mn1 94.08(13) . . ?
C13 O2 Mn1 99.9(3) . . ?
C14 O3 Mn1 139.0(4) . 1_565 ?
C14 O4 Mn4 161.2(3) . 1_665 ?
C21 O5 Mn2 131.0(3) . . ?
C21 O6 Mn1 135.5(3) . . ?
C28 O7 Mn1 129.8(3) . . ?
C28 O7 Mn2 91.6(2) . . ?
Mn1 O7 Mn2 97.17(12) . . ?
C28 O8 Mn3 128.6(3) . . ?
C28 O8 Mn2 92.8(3) . . ?
Mn3 O8 Mn2 97.15(11) . . ?
C35 O9 Mn2 146.9(3) . . ?
C35 O9 Mn3 87.4(3) . . ?
Mn2 O9 Mn3 92.76(12) . . ?
C35 O10 Mn3 96.0(3) . . ?
C35 O10 Mn4 165.4(3) . . ?
Mn3 O10 Mn4 94.78(12) . . ?
C48 O11 Mn3 142.5(4) . . ?
C48 O12 Mn2 123.5(4) . . ?
C49 O13 Mn3 130.5(3) . 1_565 ?
C49 O14 Mn4 135.1(3) . 1_565 ?
C56 O15 Mn3 96.3(3) . . ?
C56 O16 Mn4 163.3(4) . . ?
C56 O16 Mn3 83.0(3) . . ?
Mn4 O16 Mn3 94.61(13) . . ?
C57 O17 Mn1 132.9(5) . . ?
C60 O18 Mn4 137.6(7) . . ?
C69 O21 Mn4 142.6(11) . . ?
O19 C63 N3 115.9(15) . . ?
O20 C66 N4 112(3) . . ?
C65 N3 C64 121.0(13) . . ?
C65 N3 C63 122.0(13) . . ?
C64 N3 C63 117.0(13) . . ?
C67 N4 C66 118.2(14) . . ?
C67 N4 C68 119.8(15) . . ?
C66 N4 C68 121.6(15) . . ?
O21 C69 N5 123.0(15) . . ?
O21 C69 H69 118.5 . . ?
N5 C69 H69 118.5 . . ?
N5 C71 H71A 109.5 . . ?
N5 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N5 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 N5 C71 116.7(12) . . ?
C70 N5 C69 120.2(12) . . ?
C71 N5 C69 122.8(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
C6 C1 C2 C3 -0.5(13) . . . . ?
C13 C1 C2 C3 178.6(7) . . . . ?
C1 C2 C3 C4 0.4(15) . . . . ?
C2 C3 C4 C5 1.2(14) . . . . ?
C2 C3 C4 C7 179.9(8) . . . . ?
C3 C4 C5 C6 -2.7(13) . . . . ?
C7 C4 C5 C6 178.6(7) . . . . ?
C2 C1 C6 C5 -1.1(13) . . . . ?
C13 C1 C6 C5 179.8(7) . . . . ?
C4 C5 C6 C1 2.7(14) . . . . ?
C3 C4 C7 C12 149.7(10) . . . . ?
C5 C4 C7 C12 -31.7(12) . . . . ?
C3 C4 C7 C8 -28.3(12) . . . . ?
C5 C4 C7 C8 150.4(8) . . . . ?
C12 C7 C8 C9 0.9(14) . . . . ?
C4 C7 C8 C9 179.0(8) . . . . ?
C7 C8 C9 C10 -1.3(14) . . . . ?
C8 C9 C10 C11 0.8(13) . . . . ?
C8 C9 C10 C14 -179.1(8) . . . . ?
C9 C10 C11 C12 0.0(15) . . . . ?
C14 C10 C11 C12 179.9(9) . . . . ?
C8 C7 C12 C11 -0.1(16) . . . . ?
C4 C7 C12 C11 -178.2(10) . . . . ?
C10 C11 C12 C7 -0.4(19) . . . . ?
C6 C1 C13 O2 5.7(9) . . . . ?
C2 C1 C13 O2 -173.4(6) . . . . ?
C6 C1 C13 O1 -173.1(7) . . . . ?
C2 C1 C13 O1 7.7(9) . . . . ?
C11 C10 C14 O4 0.3(10) . . . . ?
C9 C10 C14 O4 -179.8(7) . . . . ?
C11 C10 C14 O3 -180.0(7) . . . . ?
C9 C10 C14 O3 -0.1(9) . . . . ?
C20 C15 C16 C17 -1.9(15) . . . . ?
C21 C15 C16 C17 -180.0(9) . . . . ?
C15 C16 C17 C18 0.3(17) . . . . ?
C16 C17 C18 C19 2.7(16) . . . . ?
C16 C17 C18 C18 -179.2(11) . . . 2_767 ?
C17 C18 C19 C20 -4.2(17) . . . . ?
C18 C18 C19 C20 177.7(11) 2_767 . . . ?
C18 C19 C20 C15 2.7(18) . . . . ?
C16 C15 C20 C19 0.4(15) . . . . ?
C21 C15 C20 C19 178.5(9) . . . . ?
C20 C15 C21 O6 -1.0(10) . . . . ?
C16 C15 C21 O6 177.0(7) . . . . ?
C20 C15 C21 O5 -179.0(7) . . . . ?
C16 C15 C21 O5 -1.0(10) . . . . ?
C27 C22 C23 C24 -0.1(9) . . . . ?
C28 C22 C23 C24 -178.2(5) . . . . ?
C22 C23 C24 C25 1.3(10) . . . . ?
C23 C24 C25 C26 -1.6(10) . . . . ?
C23 C24 C25 C25 179.7(6) . . . 2_656 ?
C24 C25 C26 C27 0.6(11) . . . . ?
C25 C25 C26 C27 179.3(7) 2_656 . . . ?
C25 C26 C27 C22 0.6(12) . . . . ?
C23 C22 C27 C26 -0.8(10) . . . . ?
C28 C22 C27 C26 177.3(6) . . . . ?
C23 C22 C28 O7 -177.6(5) . . . . ?
C27 C22 C28 O7 4.3(7) . . . . ?
C23 C22 C28 O8 3.5(7) . . . . ?
C27 C22 C28 O8 -174.6(5) . . . . ?
C34 C29 C30 C31 -0.4(14) . . . . ?
C35 C29 C30 C31 -178.8(8) . . . . ?
C29 C30 C31 C32 -0.9(15) . . . . ?
C30 C31 C32 C33 -0.4(15) . . . . ?
C30 C31 C32 C32 178.9(10) . . . 2_667 ?
C31 C32 C33 C34 3.1(18) . . . . ?
C32 C32 C33 C34 -176.2(12) 2_667 . . . ?
C32 C33 C34 C29 -4(2) . . . . ?
C30 C29 C34 C33 3.0(16) . . . . ?
C35 C29 C34 C33 -178.6(10) . . . . ?
C30 C29 C35 O10 -1.2(9) . . . . ?
C34 C29 C35 O10 -179.5(7) . . . . ?
C30 C29 C35 O9 178.2(6) . . . . ?
C34 C29 C35 O9 -0.2(10) . . . . ?
C41 C36 C37 C38 4.6(12) . . . . ?
C48 C36 C37 C38 -175.6(7) . . . . ?
C36 C37 C38 C39 -0.3(13) . . . . ?
C37 C38 C39 C40 -4.6(13) . . . . ?
C37 C38 C39 C42 177.9(7) . . . . ?
C38 C39 C40 C41 5.2(15) . . . . ?
C42 C39 C40 C41 -177.2(9) . . . . ?
C39 C40 C41 C36 -1.0(16) . . . . ?
C37 C36 C41 C40 -4.0(14) . . . . ?
C48 C36 C41 C40 176.3(8) . . . . ?
C38 C39 C42 C47 -133.9(9) . . . . ?
C40 C39 C42 C47 48.6(13) . . . . ?
C38 C39 C42 C43 49.8(13) . . . . ?
C40 C39 C42 C43 -127.7(10) . . . . ?
C47 C42 C43 C44 -0.2(13) . . . . ?
C39 C42 C43 C44 176.2(8) . . . . ?
C42 C43 C44 C45 1.9(13) . . . . ?
C43 C44 C45 C46 -1.3(12) . . . . ?
C43 C44 C45 C49 -176.9(7) . . . . ?
C44 C45 C46 C47 -0.9(12) . . . . ?
C49 C45 C46 C47 174.8(7) . . . . ?
C45 C46 C47 C42 2.6(14) . . . . ?
C43 C42 C47 C46 -2.0(14) . . . . ?
C39 C42 C47 C46 -178.6(8) . . . . ?
C37 C36 C48 O11 8.3(10) . . . . ?
C41 C36 C48 O11 -171.9(8) . . . . ?
C37 C36 C48 O12 -172.7(7) . . . . ?
C41 C36 C48 O12 7.0(11) . . . . ?
C46 C45 C49 O13 -3.5(9) . . . . ?
C44 C45 C49 O13 172.0(6) . . . . ?
C46 C45 C49 O14 178.5(6) . . . . ?
C44 C45 C49 O14 -6.0(9) . . . . ?
C55 C50 C51 C52 3(2) . . . . ?
C56 C50 C51 C52 -176.5(13) . . . . ?
C50 C51 C52 C53 -5(3) . . . . ?
C51 C52 C53 C54 4(2) . . . . ?
C51 C52 C53 C53 179.6(14) . . . 2_566 ?
C52 C53 C54 C55 -1.2(16) . . . . ?
C53 C53 C54 C55 -177.1(10) 2_566 . . . ?
C51 C50 C55 C54 -0.3(15) . . . . ?
C56 C50 C55 C54 179.0(8) . . . . ?
C53 C54 C55 C50 -0.5(15) . . . . ?
C51 C50 C56 O16 176.8(10) . . . . ?
C55 C50 C56 O16 -2.4(10) . . . . ?
C51 C50 C56 O15 1.1(13) . . . . ?
C55 C50 C56 O15 -178.2(7) . . . . ?
C51 C50 C56 Mn3 65.3(18) . . . . ?
C55 C50 C56 Mn3 -114.0(14) . . . . ?
O13 Mn3 C56 O16 80.5(3) 1_545 . . . ?
O11 Mn3 C56 O16 -94.6(3) . . . . ?
O15 Mn3 C56 O16 165.6(6) . . . . ?
O8 Mn3 C56 O16 -177.3(3) . . . . ?
O10 Mn3 C56 O16 -10.7(3) . . . . ?
O9 Mn3 C56 O16 -39.4(5) . . . . ?
O13 Mn3 C56 O15 -85.0(4) 1_545 . . . ?
O11 Mn3 C56 O15 99.8(4) . . . . ?
O8 Mn3 C56 O15 17.1(4) . . . . ?
O10 Mn3 C56 O15 -176.3(4) . . . . ?
O16 Mn3 C56 O15 -165.6(6) . . . . ?
O9 Mn3 C56 O15 155.0(4) . . . . ?
O13 Mn3 C56 C50 -160.0(14) 1_545 . . . ?
O11 Mn3 C56 C50 24.9(14) . . . . ?
O15 Mn3 C56 C50 -74.9(14) . . . . ?
O8 Mn3 C56 C50 -57.8(14) . . . . ?
O10 Mn3 C56 C50 108.8(14) . . . . ?
O16 Mn3 C56 C50 119.5(15) . . . . ?
O9 Mn3 C56 C50 80.1(15) . . . . ?
O17 C57 N1 C59 -178(3) . . . . ?
O17 C57 N1 C58 -17(3) . . . . ?
O18 C60 N2 C61 -9(3) . . . . ?
O18 C60 N2 C62 176.9(17) . . . . ?
O2 C13 O1 Mn2 89.3(7) . . . . ?
C1 C13 O1 Mn2 -91.8(7) . . . . ?
O2 C13 O1 Mn1 0.8(5) . . . . ?
C1 C13 O1 Mn1 179.6(5) . . . . ?
O5 Mn2 O1 C13 -18.1(6) . . . . ?
O12 Mn2 O1 C13 91.1(6) . . . . ?
O9 Mn2 O1 C13 -145.1(7) . . . . ?
O8 Mn2 O1 C13 -167.7(6) . . . . ?
O7 Mn2 O1 C13 -112.7(6) . . . . ?
O5 Mn2 O1 Mn1 67.51(16) . . . . ?
O12 Mn2 O1 Mn1 176.78(16) . . . . ?
O9 Mn2 O1 Mn1 -59.5(8) . . . . ?
O8 Mn2 O1 Mn1 -82.03(13) . . . . ?
O7 Mn2 O1 Mn1 -27.03(11) . . . . ?
O3 Mn1 O1 C13 -150.8(10) 1_545 . . . ?
O6 Mn1 O1 C13 88.2(3) . . . . ?
O17 Mn1 O1 C13 -93.1(3) . . . . ?
O2 Mn1 O1 C13 -0.5(3) . . . . ?
O7 Mn1 O1 C13 176.9(3) . . . . ?
O3 Mn1 O1 Mn2 62.0(11) 1_545 . . . ?
O6 Mn1 O1 Mn2 -59.00(16) . . . . ?
O17 Mn1 O1 Mn2 119.66(18) . . . . ?
O2 Mn1 O1 Mn2 -147.7(2) . . . . ?
O7 Mn1 O1 Mn2 29.71(13) . . . . ?
O1 C13 O2 Mn1 -0.9(6) . . . . ?
C1 C13 O2 Mn1 -179.7(4) . . . . ?
O3 Mn1 O2 C13 175.3(3) 1_545 . . . ?
O6 Mn1 O2 C13 -90.2(3) . . . . ?
O17 Mn1 O2 C13 85.4(3) . . . . ?
O7 Mn1 O2 C13 -2.8(4) . . . . ?
O1 Mn1 O2 C13 0.5(3) . . . . ?
O4 C14 O3 Mn1 -18.1(9) . . . 1_565 ?
C10 C14 O3 Mn1 162.2(4) . . . 1_565 ?
O3 C14 O4 Mn4 -177.1(12) . . . 1_665 ?
C10 C14 O4 Mn4 2.6(19) . . . 1_665 ?
O6 C21 O5 Mn2 6.7(9) . . . . ?
C15 C21 O5 Mn2 -175.5(4) . . . . ?
O12 Mn2 O5 C21 -150.7(5) . . . . ?
O1 Mn2 O5 C21 -55.1(5) . . . . ?
O9 Mn2 O5 C21 116.5(5) . . . . ?
O8 Mn2 O5 C21 39.2(7) . . . . ?
O7 Mn2 O5 C21 24.1(5) . . . . ?
O5 C21 O6 Mn1 9.8(9) . . . . ?
C15 C21 O6 Mn1 -168.1(4) . . . . ?
O3 Mn1 O6 C21 -151.2(5) 1_545 . . . ?
O17 Mn1 O6 C21 5(2) . . . . ?
O2 Mn1 O6 C21 76.7(5) . . . . ?
O7 Mn1 O6 C21 -52.6(5) . . . . ?
O1 Mn1 O6 C21 22.1(5) . . . . ?
O8 C28 O7 Mn1 -99.5(4) . . . . ?
C22 C28 O7 Mn1 81.6(5) . . . . ?
O8 C28 O7 Mn2 1.2(4) . . . . ?
C22 C28 O7 Mn2 -177.7(4) . . . . ?
O3 Mn1 O7 C28 -104.7(4) 1_545 . . . ?
O6 Mn1 O7 C28 161.5(4) . . . . ?
O17 Mn1 O7 C28 -14.6(4) . . . . ?
O2 Mn1 O7 C28 73.9(4) . . . . ?
O1 Mn1 O7 C28 71.2(4) . . . . ?
O3 Mn1 O7 Mn2 157.20(13) 1_545 . . . ?
O6 Mn1 O7 Mn2 63.34(14) . . . . ?
O17 Mn1 O7 Mn2 -112.72(15) . . . . ?
O2 Mn1 O7 Mn2 -24.2(2) . . . . ?
O1 Mn1 O7 Mn2 -26.95(12) . . . . ?
O5 Mn2 O7 C28 170.2(3) . . . . ?
O12 Mn2 O7 C28 -21.8(5) . . . . ?
O1 Mn2 O7 C28 -98.9(3) . . . . ?
O9 Mn2 O7 C28 75.5(3) . . . . ?
O8 Mn2 O7 C28 -0.7(2) . . . . ?
O5 Mn2 O7 Mn1 -59.42(16) . . . . ?
O12 Mn2 O7 Mn1 108.6(3) . . . . ?
O1 Mn2 O7 Mn1 31.49(14) . . . . ?
O9 Mn2 O7 Mn1 -154.10(13) . . . . ?
O8 Mn2 O7 Mn1 129.74(16) . . . . ?
O7 C28 O8 Mn3 -102.7(4) . . . . ?
C22 C28 O8 Mn3 76.2(5) . . . . ?
O7 C28 O8 Mn2 -1.2(4) . . . . ?
C22 C28 O8 Mn2 177.7(4) . . . . ?
O13 Mn3 O8 C28 -17.7(4) 1_545 . . . ?
O11 Mn3 O8 C28 156.0(4) . . . . ?
O15 Mn3 O8 C28 -117.3(4) . . . . ?
O10 Mn3 O8 C28 71.6(4) . . . . ?
O16 Mn3 O8 C28 -128.3(4) . . . . ?
O9 Mn3 O8 C28 72.4(3) . . . . ?
C56 Mn3 O8 C28 -125.5(4) . . . . ?
O13 Mn3 O8 Mn2 -117.10(14) 1_545 . . . ?
O11 Mn3 O8 Mn2 56.53(15) . . . . ?
O15 Mn3 O8 Mn2 143.22(16) . . . . ?
O10 Mn3 O8 Mn2 -27.82(19) . . . . ?
O16 Mn3 O8 Mn2 132.3(3) . . . . ?
O9 Mn3 O8 Mn2 -27.00(11) . . . . ?
C56 Mn3 O8 Mn2 135.08(16) . . . . ?
O5 Mn2 O8 C28 -17.5(4) . . . . ?
O12 Mn2 O8 C28 172.0(3) . . . . ?
O1 Mn2 O8 C28 77.1(3) . . . . ?
O9 Mn2 O8 C28 -98.8(3) . . . . ?
O7 Mn2 O8 C28 0.7(2) . . . . ?
O5 Mn2 O8 Mn3 112.0(3) . . . . ?
O12 Mn2 O8 Mn3 -58.56(16) . . . . ?
O1 Mn2 O8 Mn3 -153.42(13) . . . . ?
O9 Mn2 O8 Mn3 30.63(12) . . . . ?
O7 Mn2 O8 Mn3 130.15(16) . . . . ?
O10 C35 O9 Mn2 100.4(7) . . . . ?
C29 C35 O9 Mn2 -78.9(7) . . . . ?
O10 C35 O9 Mn3 9.3(5) . . . . ?
C29 C35 O9 Mn3 -170.0(4) . . . . ?
O5 Mn2 O9 C35 94.2(6) . . . . ?
O12 Mn2 O9 C35 -15.0(6) . . . . ?
O1 Mn2 O9 C35 -139.0(8) . . . . ?
O8 Mn2 O9 C35 -116.1(6) . . . . ?
O7 Mn2 O9 C35 -170.8(6) . . . . ?
O5 Mn2 O9 Mn3 -176.24(13) . . . . ?
O12 Mn2 O9 Mn3 74.56(16) . . . . ?
O1 Mn2 O9 Mn3 -49.4(8) . . . . ?
O8 Mn2 O9 Mn3 -26.51(10) . . . . ?
O7 Mn2 O9 Mn3 -81.27(12) . . . . ?
O13 Mn3 O9 C35 -92.5(3) 1_545 . . . ?
O11 Mn3 O9 C35 84.7(3) . . . . ?
O15 Mn3 O9 C35 119.0(7) . . . . ?
O8 Mn3 O9 C35 175.5(3) . . . . ?
O10 Mn3 O9 C35 -5.3(3) . . . . ?
O16 Mn3 O9 C35 7.3(3) . . . . ?
C56 Mn3 O9 C35 30.0(5) . . . . ?
O13 Mn3 O9 Mn2 120.68(14) 1_545 . . . ?
O11 Mn3 O9 Mn2 -62.09(15) . . . . ?
O15 Mn3 O9 Mn2 -27.8(7) . . . . ?
O8 Mn3 O9 Mn2 28.67(11) . . . . ?
O10 Mn3 O9 Mn2 -152.10(19) . . . . ?
O16 Mn3 O9 Mn2 -139.51(14) . . . . ?
C56 Mn3 O9 Mn2 -116.8(3) . . . . ?
O9 C35 O10 Mn3 -10.1(5) . . . . ?
C29 C35 O10 Mn3 169.3(4) . . . . ?
O9 C35 O10 Mn4 127.1(11) . . . . ?
C29 C35 O10 Mn4 -53.6(15) . . . . ?
O13 Mn3 O10 C35 97.4(3) 1_545 . . . ?
O11 Mn3 O10 C35 -79.4(3) . . . . ?
O15 Mn3 O10 C35 -161.7(3) . . . . ?
O8 Mn3 O10 C35 6.3(4) . . . . ?
O16 Mn3 O10 C35 -164.6(3) . . . . ?
O9 Mn3 O10 C35 5.3(3) . . . . ?
C56 Mn3 O10 C35 -159.3(3) . . . . ?
O13 Mn3 O10 Mn4 -72.64(15) 1_545 . . . ?
O11 Mn3 O10 Mn4 110.50(16) . . . . ?
O15 Mn3 O10 Mn4 28.2(3) . . . . ?
O8 Mn3 O10 Mn4 -163.77(11) . . . . ?
O16 Mn3 O10 Mn4 25.38(13) . . . . ?
O9 Mn3 O10 Mn4 -164.7(2) . . . . ?
C56 Mn3 O10 Mn4 30.60(18) . . . . ?
O4 Mn4 O10 C35 173.3(15) 1_445 . . . ?
O14 Mn4 O10 C35 -68.5(13) 1_545 . . . ?
O18 Mn4 O10 C35 101.9(13) . . . . ?
O16 Mn4 O10 C35 -165.9(13) . . . . ?
O21 Mn4 O10 C35 17.1(13) . . . . ?
O4 Mn4 O10 Mn3 -49.4(15) 1_445 . . . ?
O14 Mn4 O10 Mn3 68.76(16) 1_545 . . . ?
O18 Mn4 O10 Mn3 -120.9(2) . . . . ?
O16 Mn4 O10 Mn3 -28.71(15) . . . . ?
O21 Mn4 O10 Mn3 154.4(2) . . . . ?
O12 C48 O11 Mn3 7.1(12) . . . . ?
C36 C48 O11 Mn3 -174.1(5) . . . . ?
O13 Mn3 O11 C48 53.3(17) 1_545 . . . ?
O15 Mn3 O11 C48 -145.4(7) . . . . ?
O8 Mn3 O11 C48 -48.1(7) . . . . ?
O10 Mn3 O11 C48 82.2(7) . . . . ?
O16 Mn3 O11 C48 158.0(7) . . . . ?
O9 Mn3 O11 C48 28.0(7) . . . . ?
C56 Mn3 O11 C48 -173.6(8) . . . . ?
O11 C48 O12 Mn2 6.0(10) . . . . ?
C36 C48 O12 Mn2 -172.8(4) . . . . ?
O5 Mn2 O12 C48 -149.4(5) . . . . ?
O1 Mn2 O12 C48 117.1(5) . . . . ?
O9 Mn2 O12 C48 -54.2(5) . . . . ?
O8 Mn2 O12 C48 25.6(5) . . . . ?
O7 Mn2 O12 C48 43.2(7) . . . . ?
O14 C49 O13 Mn3 11.8(9) . . . 1_565 ?
C45 C49 O13 Mn3 -166.1(4) . . . 1_565 ?
O13 C49 O14 Mn4 -12.3(9) . . . 1_565 ?
C45 C49 O14 Mn4 165.5(4) . . . 1_565 ?
O16 C56 O15 Mn3 -15.9(6) . . . . ?
C50 C56 O15 Mn3 159.7(5) . . . . ?
O13 Mn3 O15 C56 100.7(4) 1_545 . . . ?
O11 Mn3 O15 C56 -77.2(4) . . . . ?
O8 Mn3 O15 C56 -165.9(4) . . . . ?
O10 Mn3 O15 C56 4.9(5) . . . . ?
O16 Mn3 O15 C56 8.2(3) . . . . ?
O9 Mn3 O15 C56 -111.3(7) . . . . ?
O15 C56 O16 Mn4 -68.7(15) . . . . ?
C50 C56 O16 Mn4 115.8(12) . . . . ?
Mn3 C56 O16 Mn4 -82.6(12) . . . . ?
O15 C56 O16 Mn3 14.0(6) . . . . ?
C50 C56 O16 Mn3 -161.6(5) . . . . ?
O4 Mn4 O16 C56 -74.6(13) 1_445 . . . ?
O14 Mn4 O16 C56 25.0(13) 1_545 . . . ?
O18 Mn4 O16 C56 -169.6(13) . . . . ?
O21 Mn4 O16 C56 139(2) . . . . ?
O10 Mn4 O16 C56 107.6(13) . . . . ?
O4 Mn4 O16 Mn3 -155.55(16) 1_445 . . . ?
O14 Mn4 O16 Mn3 -55.94(16) 1_545 . . . ?
O18 Mn4 O16 Mn3 109.50(18) . . . . ?
O21 Mn4 O16 Mn3 58(2) . . . . ?
O10 Mn4 O16 Mn3 26.73(13) . . . . ?
O13 Mn3 O16 C56 -104.6(3) 1_545 . . . ?
O11 Mn3 O16 C56 81.7(3) . . . . ?
O15 Mn3 O16 C56 -8.2(3) . . . . ?
O8 Mn3 O16 C56 4.9(5) . . . . ?
O10 Mn3 O16 C56 169.3(3) . . . . ?
O9 Mn3 O16 C56 158.8(3) . . . . ?
O13 Mn3 O16 Mn4 58.74(17) 1_545 . . . ?
O11 Mn3 O16 Mn4 -114.92(18) . . . . ?
O15 Mn3 O16 Mn4 155.1(2) . . . . ?
O8 Mn3 O16 Mn4 168.2(2) . . . . ?
O10 Mn3 O16 Mn4 -27.40(15) . . . . ?
O9 Mn3 O16 Mn4 -37.9(2) . . . . ?
C56 Mn3 O16 Mn4 163.3(4) . . . . ?
N1 C57 O17 Mn1 172.9(9) . . . . ?
O3 Mn1 O17 C57 -7.2(10) 1_545 . . . ?
O6 Mn1 O17 C57 -164(2) . . . . ?
O2 Mn1 O17 C57 124.8(10) . . . . ?
O7 Mn1 O17 C57 -105.9(10) . . . . ?
O1 Mn1 O17 C57 179.3(10) . . . . ?
N2 C60 O18 Mn4 -161.9(11) . . . . ?
O4 Mn4 O18 C60 -30.9(11) 1_445 . . . ?
O14 Mn4 O18 C60 179.2(10) 1_545 . . . ?
O16 Mn4 O18 C60 61.3(11) . . . . ?
O21 Mn4 O18 C60 -123.4(11) . . . . ?
O10 Mn4 O18 C60 143.0(11) . . . . ?
O4 Mn4 O21 C69 180(2) 1_445 . . . ?
O14 Mn4 O21 C69 81(2) 1_545 . . . ?
O18 Mn4 O21 C69 -86(2) . . . . ?
O16 Mn4 O21 C69 -34(3) . . . . ?
O10 Mn4 O21 C69 -3(2) . . . . ?
O19 C63 N3 C65 171(2) . . . . ?
O19 C63 N3 C64 -6(3) . . . . ?
O20 C66 N4 C67 145(4) . . . . ?
O20 C66 N4 C68 -28(9) . . . . ?
Mn4 O21 C69 N5 155.6(15) . . . . ?
O21 C69 N5 C70 -161(2) . . . . ?
O21 C69 N5 C71 13(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.118

data_2
_database_code_depnum_ccdc_archive 'CCDC 696896'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H60 Mn3 N4 O16'
_chemical_formula_weight         1233.92

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           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.958(3)
_cell_length_b                   18.507(4)
_cell_length_c                   12.351(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.79(3)
_cell_angle_gamma                90.00
_cell_volume                     2919.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1642
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1278
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9654
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_special_details           
;
Refinement using reflections with F² > -3.0 sigma(F²).
The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are
based on F, with F set to zero for negative F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;

_diffrn_ambient_temperature      293(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20028
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         25.20
_reflns_number_total             5136
_reflns_number_gt                4438
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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 > 2sigma(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)+(0.0000P)²+18.0911P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5136
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0843
_refine_ls_wR_factor_ref         0.2003
_refine_ls_wR_factor_gt          0.1956
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_restrained_S_all      1.206
_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 0.08492(7) 0.51901(5) 0.32279(8) 0.0312(3) Uani 1 1 d . . .
Mn2 Mn 0.0000 0.5000 0.0000 0.0252(3) Uani 1 2 d S . .
C1 C 0.2674(5) 0.3561(3) 0.2259(6) 0.0325(13) Uani 1 1 d . . .
C2 C 0.3459(6) 0.3500(4) 0.3385(6) 0.0457(17) Uani 1 1 d . . .
H2 H 0.3379 0.3723 0.4018 0.055 Uiso 1 1 calc R . .
C3 C 0.4366(5) 0.3109(4) 0.3583(6) 0.0445(16) Uani 1 1 d . . .
H3 H 0.4877 0.3067 0.4349 0.053 Uiso 1 1 calc R . .
C4 C 0.4520(5) 0.2780(3) 0.2654(6) 0.0334(13) Uani 1 1 d . . .
C5 C 0.3722(5) 0.2833(3) 0.1538(6) 0.0385(15) Uani 1 1 d . . .
H5 H 0.3801 0.2607 0.0906 0.046 Uiso 1 1 calc R . .
C6 C 0.2802(5) 0.3213(3) 0.1329(6) 0.0379(14) Uani 1 1 d . . .
H6 H 0.2276 0.3233 0.0569 0.045 Uiso 1 1 calc R . .
C7 C 0.5499(5) 0.2372(3) 0.2856(5) 0.0327(13) Uani 1 1 d . . .
C8 C 0.5937(5) 0.2398(3) 0.2021(6) 0.0410(16) Uani 1 1 d . . .
H8 H 0.5648 0.2703 0.1371 0.049 Uiso 1 1 calc R . .
C9 C 0.6797(5) 0.1975(4) 0.2147(6) 0.0391(15) Uani 1 1 d . . .
H9 H 0.7065 0.1988 0.1569 0.047 Uiso 1 1 calc R . .
C10 C 0.7263(4) 0.1529(3) 0.3136(5) 0.0312(13) Uani 1 1 d . . .
C11 C 0.6847(5) 0.1521(3) 0.3978(6) 0.0386(15) Uani 1 1 d . . .
H11 H 0.7154 0.1233 0.4647 0.046 Uiso 1 1 calc R . .
C12 C 0.5980(5) 0.1935(3) 0.3842(6) 0.0394(15) Uani 1 1 d . . .
H12 H 0.5714 0.1919 0.4422 0.047 Uiso 1 1 calc R . .
C13 C 0.1727(4) 0.4036(3) 0.2043(6) 0.0324(13) Uani 1 1 d . . .
C14 C 0.8176(5) 0.1045(3) 0.3248(6) 0.0356(14) Uani 1 1 d . . .
C15 C -0.2226(4) 0.4847(3) 0.1327(5) 0.0304(12) Uani 1 1 d . . .
C16 C -0.2711(5) 0.5270(4) 0.0337(7) 0.0448(17) Uani 1 1 d . . .
H16 H -0.2309 0.5519 0.0015 0.054 Uiso 1 1 calc R . .
C17 C -0.3792(5) 0.5329(4) -0.0185(7) 0.0510(19) Uani 1 1 d . . .
H17 H -0.4107 0.5617 -0.0852 0.061 Uiso 1 1 calc R . .
C18 C -0.4415(4) 0.4960(3) 0.0278(6) 0.0352(14) Uani 1 1 d . . .
C19 C -0.3913(5) 0.4512(4) 0.1239(6) 0.0395(15) Uani 1 1 d . . .
H19 H -0.4313 0.4237 0.1531 0.047 Uiso 1 1 calc R . .
C20 C -0.2830(4) 0.4463(4) 0.1780(6) 0.0366(14) Uani 1 1 d . . .
H20 H -0.2512 0.4172 0.2444 0.044 Uiso 1 1 calc R . .
C21 C -0.1061(4) 0.4840(3) 0.1940(5) 0.0289(12) Uani 1 1 d . . .
C22 C 0.0408(7) 0.6751(4) 0.3805(9) 0.065(2) Uani 1 1 d . . .
C23 C 0.1211(9) 0.6916(6) 0.5074(9) 0.098(4) Uani 1 1 d . . .
H23A H 0.0998 0.7341 0.5364 0.147 Uiso 1 1 calc R . .
H23B H 0.1888 0.6995 0.5066 0.147 Uiso 1 1 calc R . .
H23C H 0.1245 0.6514 0.5581 0.147 Uiso 1 1 calc R . .
C24 C 0.0610(9) 0.8004(4) 0.3327(11) 0.094(4) Uani 1 1 d . . .
H24A H 0.0654 0.8169 0.4082 0.141 Uiso 1 1 calc R . .
H24B H 0.0169 0.8324 0.2718 0.141 Uiso 1 1 calc R . .
H24C H 0.1298 0.7997 0.3327 0.141 Uiso 1 1 calc R . .
C25 C -0.0619(9) 0.7096(6) 0.1860(10) 0.104(4) Uani 1 1 d . . .
H25A H -0.0256 0.6913 0.1402 0.155 Uiso 1 1 calc R . .
H25B H -0.0995 0.7526 0.1494 0.155 Uiso 1 1 calc R . .
H25C H -0.1102 0.6739 0.1898 0.155 Uiso 1 1 calc R . .
C26 C 0.2523(7) 0.4669(5) 0.5615(7) 0.058(2) Uani 1 1 d . . .
C27 C 0.2113(10) 0.3995(6) 0.5956(12) 0.105(4) Uani 1 1 d . . .
H27A H 0.1390 0.4062 0.5816 0.157 Uiso 1 1 calc R . .
H27B H 0.2511 0.3895 0.6779 0.157 Uiso 1 1 calc R . .
H27C H 0.2174 0.3596 0.5490 0.157 Uiso 1 1 calc R . .
C28 C 0.4325(9) 0.4252(7) 0.6743(11) 0.111(4) Uani 1 1 d . . .
H28A H 0.4011 0.3908 0.7084 0.166 Uiso 1 1 calc R . .
H28B H 0.4856 0.4519 0.7363 0.166 Uiso 1 1 calc R . .
H28C H 0.4634 0.4002 0.6283 0.166 Uiso 1 1 calc R . .
C29 C 0.3885(9) 0.5411(6) 0.5602(13) 0.116(5) Uani 1 1 d . . .
H29A H 0.3638 0.5412 0.4755 0.175 Uiso 1 1 calc R . .
H29B H 0.4637 0.5430 0.5948 0.175 Uiso 1 1 calc R . .
H29C H 0.3612 0.5825 0.5851 0.175 Uiso 1 1 calc R . .
N1 N 0.0167(7) 0.7272(4) 0.3104(9) 0.080(2) Uani 1 1 d . . .
N2 N 0.3532(6) 0.4745(4) 0.5989(7) 0.071(2) Uani 1 1 d . . .
O1 O 0.1113(3) 0.4149(2) 0.0990(4) 0.0374(10) Uani 1 1 d . . .
O2 O 0.1641(4) 0.4275(3) 0.2945(4) 0.0537(13) Uani 1 1 d . . .
O3 O 0.8281(4) 0.0938(3) 0.2293(5) 0.0578(14) Uani 1 1 d . . .
O4 O 0.8731(3) 0.0796(2) 0.4235(4) 0.0407(11) Uani 1 1 d . . .
O5 O -0.0521(3) 0.5141(2) 0.1437(4) 0.0330(9) Uani 1 1 d . . .
O6 O -0.0624(3) 0.4591(2) 0.2969(4) 0.0394(10) Uani 1 1 d . . .
O7 O 0.0068(4) 0.6125(2) 0.3571(5) 0.0489(12) Uani 1 1 d . . .
O8 O 0.1904(4) 0.5141(3) 0.5017(5) 0.0598(14) Uani 1 1 d . . .


_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 O3 2.105(4) 2_655 ?
Mn1 O8 2.106(5) . ?
Mn1 O2 2.126(4) . ?
Mn1 O7 2.176(5) . ?
Mn1 O6 2.243(4) . ?
Mn1 O5 2.269(4) . ?
Mn1 C21 2.576(6) . ?
Mn2 O5 2.188(4) . ?
Mn2 O5 2.188(4) 3_565 ?
Mn2 O4 2.203(4) 4_465 ?
Mn2 O4 2.203(4) 2_655 ?
Mn2 O1 2.204(4) 3_565 ?
Mn2 O1 2.204(4) . ?
C1 C2 1.385(9) . ?
C1 C6 1.392(8) . ?
C1 C13 1.519(7) . ?
C2 C3 1.392(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(9) . ?
C4 C7 1.491(7) . ?
C5 C6 1.393(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.389(8) . ?
C7 C8 1.396(8) . ?
C8 C9 1.389(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(8) . ?
C10 C14 1.517(7) . ?
C11 C12 1.384(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O2 1.249(7) . ?
C13 O1 1.253(7) . ?
C14 O4 1.240(8) . ?
C14 O3 1.261(8) . ?
C15 C16 1.379(9) . ?
C15 C20 1.383(8) . ?
C15 C21 1.492(7) . ?
C16 C17 1.386(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(9) . ?
C18 C18 1.502(11) 3_465 ?
C19 C20 1.387(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O6 1.254(7) . ?
C21 O5 1.281(7) . ?
C22 O7 1.241(9) . ?
C22 N1 1.249(11) . ?
C22 C23 1.546(13) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N1 1.467(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N1 1.520(12) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 O8 1.241(9) . ?
C26 N2 1.300(10) . ?
C26 C27 1.502(12) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N2 1.447(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N2 1.479(13) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O3 Mn1 2.105(4) 2_645 ?
O4 Mn2 2.203(4) 2_645 ?

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 Mn1 O8 96.0(2) 2_655 . ?
O3 Mn1 O2 94.1(2) 2_655 . ?
O8 Mn1 O2 87.0(2) . . ?
O3 Mn1 O7 86.1(2) 2_655 . ?
O8 Mn1 O7 91.3(2) . . ?
O2 Mn1 O7 178.3(2) . . ?
O3 Mn1 O6 152.9(2) 2_655 . ?
O8 Mn1 O6 110.0(2) . . ?
O2 Mn1 O6 95.17(19) . . ?
O7 Mn1 O6 85.34(17) . . ?
O3 Mn1 O5 95.25(18) 2_655 . ?
O8 Mn1 O5 168.27(19) . . ?
O2 Mn1 O5 95.62(18) . . ?
O7 Mn1 O5 86.00(17) . . ?
O6 Mn1 O5 58.47(15) . . ?
O3 Mn1 C21 123.9(2) 2_655 . ?
O8 Mn1 C21 138.5(2) . . ?
O2 Mn1 C21 100.13(19) . . ?
O7 Mn1 C21 81.09(18) . . ?
O6 Mn1 C21 29.14(17) . . ?
O5 Mn1 C21 29.81(16) . . ?
O5 Mn2 O5 180.0(2) . 3_565 ?
O5 Mn2 O4 87.40(15) . 4_465 ?
O5 Mn2 O4 92.60(15) 3_565 4_465 ?
O5 Mn2 O4 92.60(15) . 2_655 ?
O5 Mn2 O4 87.40(15) 3_565 2_655 ?
O4 Mn2 O4 180.0 4_465 2_655 ?
O5 Mn2 O1 88.53(15) . 3_565 ?
O5 Mn2 O1 91.47(15) 3_565 3_565 ?
O4 Mn2 O1 88.57(17) 4_465 3_565 ?
O4 Mn2 O1 91.43(17) 2_655 3_565 ?
O5 Mn2 O1 91.47(15) . . ?
O5 Mn2 O1 88.53(15) 3_565 . ?
O4 Mn2 O1 91.43(17) 4_465 . ?
O4 Mn2 O1 88.57(17) 2_655 . ?
O1 Mn2 O1 180.00(15) 3_565 . ?
C2 C1 C6 118.5(5) . . ?
C2 C1 C13 120.3(5) . . ?
C6 C1 C13 121.1(6) . . ?
C1 C2 C3 121.0(6) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 117.5(5) . . ?
C5 C4 C7 121.2(5) . . ?
C3 C4 C7 121.3(6) . . ?
C4 C5 C6 122.1(6) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 119.8(6) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C12 C7 C8 117.8(5) . . ?
C12 C7 C4 121.9(5) . . ?
C8 C7 C4 120.3(5) . . ?
C9 C8 C7 121.0(6) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.5(6) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 118.4(5) . . ?
C11 C10 C14 121.2(5) . . ?
C9 C10 C14 120.3(5) . . ?
C10 C11 C12 121.1(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 121.2(6) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
O2 C13 O1 126.6(5) . . ?
O2 C13 C1 115.9(6) . . ?
O1 C13 C1 117.5(5) . . ?
O4 C14 O3 126.8(6) . . ?
O4 C14 C10 118.5(5) . . ?
O3 C14 C10 114.7(6) . . ?
C16 C15 C20 119.3(5) . . ?
C16 C15 C21 120.0(5) . . ?
C20 C15 C21 120.5(5) . . ?
C15 C16 C17 120.7(6) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 120.8(6) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 117.4(5) . . ?
C19 C18 C18 122.1(7) . 3_465 ?
C17 C18 C18 120.5(7) . 3_465 ?
C18 C19 C20 122.0(5) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C15 C20 C19 119.7(6) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
O6 C21 O5 120.7(5) . . ?
O6 C21 C15 120.2(5) . . ?
O5 C21 C15 118.9(5) . . ?
O6 C21 Mn1 60.5(3) . . ?
O5 C21 Mn1 61.7(3) . . ?
C15 C21 Mn1 163.0(4) . . ?
O7 C22 N1 126.1(10) . . ?
O7 C22 C23 118.2(9) . . ?
N1 C22 C23 115.6(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O8 C26 N2 122.0(9) . . ?
O8 C26 C27 119.9(9) . . ?
N2 C26 C27 118.1(9) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 N1 C24 127.4(10) . . ?
C22 N1 C25 114.7(8) . . ?
C24 N1 C25 117.7(9) . . ?
C26 N2 C28 126.8(10) . . ?
C26 N2 C29 115.5(8) . . ?
C28 N2 C29 117.7(9) . . ?
C13 O1 Mn2 136.8(4) . . ?
C13 O2 Mn1 132.2(4) . . ?
C14 O3 Mn1 133.5(4) . 2_645 ?
C14 O4 Mn2 138.2(4) . 2_645 ?
C21 O5 Mn2 142.6(4) . . ?
C21 O5 Mn1 88.5(3) . . ?
Mn2 O5 Mn1 111.73(15) . . ?
C21 O6 Mn1 90.3(3) . . ?
C22 O7 Mn1 127.8(5) . . ?
C26 O8 Mn1 132.8(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
C6 C1 C2 C3 1.1(10) . . . . ?
C13 C1 C2 C3 -175.4(6) . . . . ?
C1 C2 C3 C4 1.3(11) . . . . ?
C2 C3 C4 C5 -2.5(10) . . . . ?
C2 C3 C4 C7 178.8(6) . . . . ?
C3 C4 C5 C6 1.5(10) . . . . ?
C7 C4 C5 C6 -179.8(6) . . . . ?
C2 C1 C6 C5 -2.1(10) . . . . ?
C13 C1 C6 C5 174.4(6) . . . . ?
C4 C5 C6 C1 0.8(10) . . . . ?
C5 C4 C7 C12 -139.4(7) . . . . ?
C3 C4 C7 C12 39.2(9) . . . . ?
C5 C4 C7 C8 37.9(9) . . . . ?
C3 C4 C7 C8 -143.5(7) . . . . ?
C12 C7 C8 C9 2.8(10) . . . . ?
C4 C7 C8 C9 -174.6(6) . . . . ?
C7 C8 C9 C10 -2.0(11) . . . . ?
C8 C9 C10 C11 0.0(10) . . . . ?
C8 C9 C10 C14 177.6(6) . . . . ?
C9 C10 C11 C12 1.0(10) . . . . ?
C14 C10 C11 C12 -176.6(6) . . . . ?
C10 C11 C12 C7 -0.1(11) . . . . ?
C8 C7 C12 C11 -1.8(10) . . . . ?
C4 C7 C12 C11 175.5(6) . . . . ?
C2 C1 C13 O2 -9.4(9) . . . . ?
C6 C1 C13 O2 174.3(6) . . . . ?
C2 C1 C13 O1 170.6(6) . . . . ?
C6 C1 C13 O1 -5.7(9) . . . . ?
C11 C10 C14 O4 -20.0(9) . . . . ?
C9 C10 C14 O4 162.6(6) . . . . ?
C11 C10 C14 O3 159.7(6) . . . . ?
C9 C10 C14 O3 -17.8(9) . . . . ?
C20 C15 C16 C17 1.8(11) . . . . ?
C21 C15 C16 C17 -174.6(6) . . . . ?
C15 C16 C17 C18 -0.1(12) . . . . ?
C16 C17 C18 C19 -2.8(11) . . . . ?
C16 C17 C18 C18 178.6(8) . . . 3_465 ?
C17 C18 C19 C20 4.2(10) . . . . ?
C18 C18 C19 C20 -177.3(7) 3_465 . . . ?
C16 C15 C20 C19 -0.5(10) . . . . ?
C21 C15 C20 C19 175.9(6) . . . . ?
C18 C19 C20 C15 -2.6(10) . . . . ?
C16 C15 C21 O6 164.3(6) . . . . ?
C20 C15 C21 O6 -12.2(8) . . . . ?
C16 C15 C21 O5 -10.6(8) . . . . ?
C20 C15 C21 O5 173.0(5) . . . . ?
C16 C15 C21 Mn1 76.8(16) . . . . ?
C20 C15 C21 Mn1 -99.6(15) . . . . ?
O3 Mn1 C21 O6 -175.7(3) 2_655 . . . ?
O8 Mn1 C21 O6 -14.6(5) . . . . ?
O2 Mn1 C21 O6 82.4(4) . . . . ?
O7 Mn1 C21 O6 -96.5(3) . . . . ?
O5 Mn1 C21 O6 166.0(5) . . . . ?
O3 Mn1 C21 O5 18.4(4) 2_655 . . . ?
O8 Mn1 C21 O5 179.4(3) . . . . ?
O2 Mn1 C21 O5 -83.6(3) . . . . ?
O7 Mn1 C21 O5 97.6(3) . . . . ?
O6 Mn1 C21 O5 -166.0(5) . . . . ?
O3 Mn1 C21 C15 -78.4(15) 2_655 . . . ?
O8 Mn1 C21 C15 82.7(15) . . . . ?
O2 Mn1 C21 C15 179.6(14) . . . . ?
O7 Mn1 C21 C15 0.8(15) . . . . ?
O6 Mn1 C21 C15 97.2(15) . . . . ?
O5 Mn1 C21 C15 -96.8(15) . . . . ?
O7 C22 N1 C24 -175.2(8) . . . . ?
C23 C22 N1 C24 4.4(14) . . . . ?
O7 C22 N1 C25 0.1(14) . . . . ?
C23 C22 N1 C25 179.7(9) . . . . ?
O8 C26 N2 C28 176.3(8) . . . . ?
C27 C26 N2 C28 -1.9(14) . . . . ?
O8 C26 N2 C29 -3.1(13) . . . . ?
C27 C26 N2 C29 178.7(9) . . . . ?
O2 C13 O1 Mn2 26.5(10) . . . . ?
C1 C13 O1 Mn2 -153.5(4) . . . . ?
O5 Mn2 O1 C13 -39.4(6) . . . . ?
O5 Mn2 O1 C13 140.6(6) 3_565 . . . ?
O4 Mn2 O1 C13 -126.8(6) 4_465 . . . ?
O4 Mn2 O1 C13 53.2(6) 2_655 . . . ?
O1 Mn2 O1 C13 -153(100) 3_565 . . . ?
O1 C13 O2 Mn1 -23.4(10) . . . . ?
C1 C13 O2 Mn1 156.6(4) . . . . ?
O3 Mn1 O2 C13 -60.7(6) 2_655 . . . ?
O8 Mn1 O2 C13 -156.5(6) . . . . ?
O7 Mn1 O2 C13 -158(7) . . . . ?
O6 Mn1 O2 C13 93.8(6) . . . . ?
O5 Mn1 O2 C13 35.0(6) . . . . ?
C21 Mn1 O2 C13 64.8(6) . . . . ?
O4 C14 O3 Mn1 13.9(11) . . . 2_645 ?
C10 C14 O3 Mn1 -165.7(5) . . . 2_645 ?
O3 C14 O4 Mn2 -8.5(11) . . . 2_645 ?
C10 C14 O4 Mn2 171.1(4) . . . 2_645 ?
O6 C21 O5 Mn2 110.9(6) . . . . ?
C15 C21 O5 Mn2 -74.2(7) . . . . ?
Mn1 C21 O5 Mn2 125.1(6) . . . . ?
O6 C21 O5 Mn1 -14.2(5) . . . . ?
C15 C21 O5 Mn1 160.6(5) . . . . ?
O5 Mn2 O5 C21 -48(99) 3_565 . . . ?
O4 Mn2 O5 C21 18.5(6) 4_465 . . . ?
O4 Mn2 O5 C21 -161.5(6) 2_655 . . . ?
O1 Mn2 O5 C21 107.2(6) 3_565 . . . ?
O1 Mn2 O5 C21 -72.8(6) . . . . ?
O5 Mn2 O5 Mn1 70(99) 3_565 . . . ?
O4 Mn2 O5 Mn1 136.9(2) 4_465 . . . ?
O4 Mn2 O5 Mn1 -43.1(2) 2_655 . . . ?
O1 Mn2 O5 Mn1 -134.47(19) 3_565 . . . ?
O1 Mn2 O5 Mn1 45.53(19) . . . . ?
O3 Mn1 O5 C21 -164.8(3) 2_655 . . . ?
O8 Mn1 O5 C21 -1.9(10) . . . . ?
O2 Mn1 O5 C21 100.6(3) . . . . ?
O7 Mn1 O5 C21 -79.0(3) . . . . ?
O6 Mn1 O5 C21 8.0(3) . . . . ?
O3 Mn1 O5 Mn2 47.5(2) 2_655 . . . ?
O8 Mn1 O5 Mn2 -149.6(8) . . . . ?
O2 Mn1 O5 Mn2 -47.1(2) . . . . ?
O7 Mn1 O5 Mn2 133.3(2) . . . . ?
O6 Mn1 O5 Mn2 -139.7(2) . . . . ?
C21 Mn1 O5 Mn2 -147.7(4) . . . . ?
O5 C21 O6 Mn1 14.4(5) . . . . ?
C15 C21 O6 Mn1 -160.4(5) . . . . ?
O3 Mn1 O6 C21 7.9(6) 2_655 . . . ?
O8 Mn1 O6 C21 169.8(3) . . . . ?
O2 Mn1 O6 C21 -101.5(3) . . . . ?
O7 Mn1 O6 C21 80.0(4) . . . . ?
O5 Mn1 O6 C21 -8.1(3) . . . . ?
N1 C22 O7 Mn1 102.1(10) . . . . ?
C23 C22 O7 Mn1 -77.5(10) . . . . ?
O3 Mn1 O7 C22 -24.9(8) 2_655 . . . ?
O8 Mn1 O7 C22 71.0(8) . . . . ?
O2 Mn1 O7 C22 73(7) . . . . ?
O6 Mn1 O7 C22 -179.1(8) . . . . ?
O5 Mn1 O7 C22 -120.5(8) . . . . ?
C21 Mn1 O7 C22 -150.1(8) . . . . ?
N2 C26 O8 Mn1 109.5(9) . . . . ?
C27 C26 O8 Mn1 -72.4(10) . . . . ?
O3 Mn1 O8 C26 -108.0(8) 2_655 . . . ?
O2 Mn1 O8 C26 -14.2(8) . . . . ?
O7 Mn1 O8 C26 165.8(8) . . . . ?
O6 Mn1 O8 C26 80.2(8) . . . . ?
O5 Mn1 O8 C26 89.2(11) . . . . ?
C21 Mn1 O8 C26 87.7(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.090

data_1_Squeeze
_database_code_depnum_ccdc_archive 'CCDC 746292'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H53 Mn4 N3 O19'
_chemical_formula_weight         1413.90

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

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

_cell_length_a                   13.819(3)
_cell_length_b                   15.382(3)
_cell_length_c                   24.383(5)
_cell_angle_alpha                100.41(3)
_cell_angle_beta                 95.25(3)
_cell_angle_gamma                101.09(3)
_cell_volume                     4959.8(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2965
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9245
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_special_details           
;
Refinement using reflections with F² > -3.0 sigma(F²).
The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are
based on F, with F set to zero for negative F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;

_diffrn_ambient_temperature      293(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35966
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.01
_reflns_number_total             16813
_reflns_number_gt                11777
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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 > 2sigma(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)+(0.1314P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16813
_refine_ls_number_parameters     802
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1980
_refine_ls_wR_factor_gt          0.1788
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.989
_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 0.82541(4) 0.35638(3) 0.67658(2) 0.03919(15) Uani 1 1 d . . .
Mn2 Mn 0.63215(4) 0.44381(3) 0.72615(2) 0.03928(15) Uani 1 1 d . . .
Mn3 Mn 0.39127(3) 0.34596(3) 0.67525(2) 0.03680(15) Uani 1 1 d . . .
Mn4 Mn 0.18134(4) 0.30157(4) 0.73739(3) 0.05147(17) Uani 1 1 d . . .
C1 C 0.8505(3) 0.6331(2) 0.67737(18) 0.0556(10) Uani 1 1 d . . .
C2 C 0.7753(4) 0.6787(3) 0.6841(3) 0.0934(18) Uani 1 1 d . . .
H2 H 0.7124 0.6475 0.6880 0.112 Uiso 1 1 calc R . .
C3 C 0.7915(4) 0.7713(3) 0.6851(3) 0.105(2) Uani 1 1 d . . .
H3 H 0.7393 0.8009 0.6902 0.126 Uiso 1 1 calc R . .
C4 C 0.8815(3) 0.8194(3) 0.6789(2) 0.0644(11) Uani 1 1 d . . .
C5 C 0.9573(3) 0.7733(3) 0.6711(3) 0.0883(18) Uani 1 1 d . . .
H5 H 1.0196 0.8042 0.6660 0.106 Uiso 1 1 calc R . .
C6 C 0.9414(4) 0.6818(3) 0.6707(3) 0.0862(17) Uani 1 1 d . . .
H6 H 0.9937 0.6523 0.6658 0.103 Uiso 1 1 calc R . .
C7 C 0.8989(3) 0.9189(3) 0.6804(2) 0.0640(11) Uani 1 1 d . . .
C8 C 0.8240(4) 0.9581(3) 0.6628(3) 0.103(2) Uani 1 1 d . . .
H8 H 0.7612 0.9224 0.6490 0.123 Uiso 1 1 calc R . .
C9 C 0.8409(3) 1.0507(3) 0.6656(3) 0.0878(17) Uani 1 1 d . . .
H9 H 0.7886 1.0756 0.6535 0.105 Uiso 1 1 calc R . .
C10 C 0.9312(3) 1.1066(2) 0.68519(18) 0.0544(9) Uani 1 1 d . . .
C11 C 1.0044(4) 1.0675(3) 0.7023(3) 0.123(3) Uani 1 1 d . . .
H11 H 1.0673 1.1032 0.7158 0.147 Uiso 1 1 calc R . .
C12 C 0.9881(4) 0.9747(3) 0.7004(4) 0.124(3) Uani 1 1 d . . .
H12 H 1.0403 0.9504 0.7133 0.149 Uiso 1 1 calc R . .
C13 C 0.8334(3) 0.5341(2) 0.67716(16) 0.0510(9) Uani 1 1 d . . .
C14 C 0.9471(3) 1.2075(2) 0.68729(17) 0.0488(9) Uani 1 1 d . . .
C15 C 0.8692(3) 0.4511(3) 0.86162(16) 0.0664(11) Uani 1 1 d . . .
C16 C 0.8373(4) 0.5036(5) 0.9055(2) 0.108(2) Uani 1 1 d . . .
H16 H 0.7813 0.5274 0.8989 0.130 Uiso 1 1 calc R . .
C17 C 0.8878(4) 0.5212(5) 0.9593(2) 0.118(3) Uani 1 1 d . . .
H17 H 0.8636 0.5550 0.9885 0.141 Uiso 1 1 calc R . .
C18 C 0.9730(4) 0.4901(4) 0.97110(18) 0.0861(16) Uani 1 1 d . . .
C19 C 1.0063(5) 0.4427(5) 0.9254(2) 0.123(3) Uani 1 1 d . . .
H19 H 1.0658 0.4239 0.9309 0.148 Uiso 1 1 calc R . .
C20 C 0.9548(4) 0.4226(5) 0.8728(2) 0.108(2) Uani 1 1 d . . .
H20 H 0.9789 0.3884 0.8437 0.130 Uiso 1 1 calc R . .
C21 C 0.8140(3) 0.4312(3) 0.80316(16) 0.0550(9) Uani 1 1 d . . .
C22 C 0.5655(2) 0.2068(2) 0.60053(14) 0.0426(8) Uani 1 1 d . . .
C23 C 0.4871(3) 0.1926(3) 0.55927(16) 0.0577(10) Uani 1 1 d . . .
H23 H 0.4506 0.2371 0.5573 0.069 Uiso 1 1 calc R . .
C24 C 0.4621(3) 0.1115(3) 0.52019(17) 0.0637(12) Uani 1 1 d . . .
H24 H 0.4086 0.1027 0.4923 0.076 Uiso 1 1 calc R . .
C25 C 0.5139(3) 0.0436(2) 0.52136(15) 0.0500(9) Uani 1 1 d . . .
C26 C 0.5939(3) 0.0606(3) 0.5631(2) 0.0813(16) Uani 1 1 d . . .
H26 H 0.6314 0.0167 0.5650 0.098 Uiso 1 1 calc R . .
C27 C 0.6193(3) 0.1403(3) 0.60192(19) 0.0722(14) Uani 1 1 d . . .
H27 H 0.6735 0.1497 0.6295 0.087 Uiso 1 1 calc R . .
C28 C 0.5917(2) 0.2915(2) 0.64480(13) 0.0383(7) Uani 1 1 d . . .
C29 C 0.4548(3) 0.4149(3) 0.85235(15) 0.0566(10) Uani 1 1 d . . .
C30 C 0.3793(3) 0.4264(4) 0.88277(18) 0.0916(19) Uani 1 1 d . . .
H30 H 0.3143 0.4118 0.8646 0.110 Uiso 1 1 calc R . .
C31 C 0.3968(4) 0.4596(5) 0.94033(18) 0.098(2) Uani 1 1 d . . .
H31 H 0.3433 0.4672 0.9598 0.117 Uiso 1 1 calc R . .
C32 C 0.4901(3) 0.4815(4) 0.96910(17) 0.0797(15) Uani 1 1 d . . .
C33 C 0.5653(4) 0.4665(6) 0.9376(2) 0.145(4) Uani 1 1 d . . .
H33 H 0.6300 0.4773 0.9557 0.174 Uiso 1 1 calc R . .
C34 C 0.5483(4) 0.4366(6) 0.8807(2) 0.128(3) Uani 1 1 d . . .
H34 H 0.6018 0.4309 0.8609 0.153 Uiso 1 1 calc R . .
C35 C 0.4362(3) 0.3812(2) 0.79003(14) 0.0440(8) Uani 1 1 d . . .
C36 C 0.4513(3) 0.6454(3) 0.7111(2) 0.0674(12) Uani 1 1 d . . .
C37 C 0.3539(3) 0.6465(3) 0.6951(2) 0.0752(14) Uani 1 1 d . . .
H37 H 0.3065 0.5926 0.6858 0.090 Uiso 1 1 calc R . .
C38 C 0.3257(4) 0.7276(3) 0.6925(3) 0.0830(15) Uani 1 1 d . . .
H38 H 0.2592 0.7275 0.6820 0.100 Uiso 1 1 calc R . .
C39 C 0.3952(4) 0.8089(3) 0.7054(3) 0.0818(15) Uani 1 1 d . . .
C40 C 0.4936(4) 0.8077(3) 0.7246(4) 0.122(3) Uani 1 1 d . . .
H40 H 0.5408 0.8617 0.7352 0.147 Uiso 1 1 calc R . .
C41 C 0.5209(4) 0.7267(3) 0.7278(3) 0.108(2) Uani 1 1 d . . .
H41 H 0.5861 0.7265 0.7412 0.130 Uiso 1 1 calc R . .
C42 C 0.3662(4) 0.8957(3) 0.6996(3) 0.0811(15) Uani 1 1 d . . .
C43 C 0.2869(4) 0.9225(3) 0.7226(3) 0.0899(18) Uani 1 1 d . . .
H43 H 0.2465 0.8836 0.7403 0.108 Uiso 1 1 calc R . .
C44 C 0.2657(4) 1.0061(3) 0.7201(3) 0.0869(17) Uani 1 1 d . . .
H44 H 0.2124 1.0232 0.7366 0.104 Uiso 1 1 calc R . .
C45 C 0.3234(3) 1.0644(3) 0.6931(2) 0.0620(11) Uani 1 1 d . . .
C46 C 0.4009(4) 1.0365(3) 0.6693(3) 0.0852(16) Uani 1 1 d . . .
H46 H 0.4385 1.0735 0.6494 0.102 Uiso 1 1 calc R . .
C47 C 0.4243(4) 0.9560(3) 0.6739(3) 0.0950(19) Uani 1 1 d . . .
H47 H 0.4804 0.9412 0.6595 0.114 Uiso 1 1 calc R . .
C48 C 0.4829(3) 0.5567(3) 0.7112(2) 0.0603(11) Uani 1 1 d . . .
C49 C 0.3055(3) 1.1573(3) 0.69127(18) 0.0560(10) Uani 1 1 d . . .
C50 C 0.1608(3) 0.4025(3) 0.58039(17) 0.0646(12) Uani 1 1 d . . .
C51 C 0.1800(6) 0.4182(7) 0.5297(3) 0.177(5) Uani 1 1 d . . .
H51 H 0.2366 0.4034 0.5158 0.213 Uiso 1 1 calc R . .
C52 C 0.1174(6) 0.4564(8) 0.4969(3) 0.194(6) Uani 1 1 d . . .
H52 H 0.1329 0.4666 0.4620 0.233 Uiso 1 1 calc R . .
C53 C 0.0328(3) 0.4789(4) 0.51641(19) 0.0744(14) Uani 1 1 d . . .
C54 C 0.0171(4) 0.4650(4) 0.5687(2) 0.093(2) Uani 1 1 d . . .
H54 H -0.0377 0.4817 0.5837 0.112 Uiso 1 1 calc R . .
C55 C 0.0791(4) 0.4274(4) 0.6003(2) 0.0899(18) Uani 1 1 d . . .
H55 H 0.0649 0.4187 0.6357 0.108 Uiso 1 1 calc R . .
C56 C 0.2311(3) 0.3643(3) 0.61483(18) 0.0601(10) Uani 1 1 d . . .
C57 C 0.8044(6) 0.2745(5) 0.5496(2) 0.129(3) Uani 1 1 d . . .
H57 H 0.8417 0.2338 0.5591 0.155 Uiso 1 1 calc R . .
C58 C 0.6966(10) 0.3070(11) 0.4803(4) 0.245(8) Uani 1 1 d . . .
H58A H 0.6646 0.3259 0.5124 0.368 Uiso 1 1 calc R . .
H58B H 0.6485 0.2662 0.4516 0.368 Uiso 1 1 calc R . .
H58C H 0.7255 0.3589 0.4661 0.368 Uiso 1 1 calc R . .
C59 C 0.7823(18) 0.1965(17) 0.4533(5) 0.51(2) Uani 1 1 d . . .
H59A H 0.8332 0.2206 0.4325 0.763 Uiso 1 1 calc R . .
H59B H 0.7211 0.1728 0.4284 0.763 Uiso 1 1 calc R . .
H59C H 0.8017 0.1490 0.4694 0.763 Uiso 1 1 calc R . .
C60 C 0.1183(5) 0.4813(5) 0.7761(4) 0.132(3) Uani 1 1 d . . .
H60 H 0.0604 0.4595 0.7508 0.159 Uiso 1 1 calc R . .
C61 C 0.2195(12) 0.6008(10) 0.8399(7) 0.351(13) Uani 1 1 d . . .
H61A H 0.2042 0.5964 0.8771 0.527 Uiso 1 1 calc R . .
H61B H 0.2453 0.6630 0.8389 0.527 Uiso 1 1 calc R . .
H61C H 0.2683 0.5659 0.8303 0.527 Uiso 1 1 calc R . .
C62 C 0.0673(10) 0.6235(8) 0.7913(7) 0.306(10) Uani 1 1 d . . .
H62A H 0.0143 0.5900 0.7626 0.458 Uiso 1 1 calc R . .
H62B H 0.1019 0.6753 0.7788 0.458 Uiso 1 1 calc R . .
H62C H 0.0404 0.6431 0.8251 0.458 Uiso 1 1 calc R . .
N1 N 0.7689(7) 0.2645(6) 0.4957(2) 0.163(3) Uani 1 1 d . . .
N2 N 0.1339(7) 0.5680(4) 0.8018(4) 0.198(4) Uani 1 1 d . . .
O1 O 0.7456(2) 0.49139(18) 0.67726(12) 0.0619(7) Uani 1 1 d . . .
O2 O 0.9045(2) 0.49520(18) 0.67647(13) 0.0667(8) Uani 1 1 d . . .
O3 O 0.8727(2) 1.23592(17) 0.67049(12) 0.0591(7) Uani 1 1 d . . .
O4 O 1.0291(2) 1.25672(19) 0.70540(18) 0.0879(11) Uani 1 1 d . . .
O5 O 0.7364(2) 0.4619(2) 0.79679(11) 0.0684(8) Uani 1 1 d . . .
O6 O 0.8509(2) 0.38747(19) 0.76508(10) 0.0604(7) Uani 1 1 d . . .
O7 O 0.66646(16) 0.30525(15) 0.68169(9) 0.0421(5) Uani 1 1 d . . .
O8 O 0.53753(16) 0.35040(14) 0.64584(9) 0.0408(5) Uani 1 1 d . . .
O9 O 0.50923(18) 0.37432(18) 0.76344(10) 0.0530(6) Uani 1 1 d . . .
O10 O 0.34916(18) 0.36086(19) 0.76569(10) 0.0550(6) Uani 1 1 d . . .
O11 O 0.4190(2) 0.48734(18) 0.68951(14) 0.0686(8) Uani 1 1 d . . .
O12 O 0.5702(2) 0.55861(18) 0.73113(15) 0.0753(9) Uani 1 1 d . . .
O13 O 0.3679(2) 1.20810(17) 0.67144(12) 0.0581(7) Uani 1 1 d . . .
O14 O 0.22976(19) 1.17793(18) 0.71195(14) 0.0663(8) Uani 1 1 d . . .
O15 O 0.3075(2) 0.3460(3) 0.59533(13) 0.0803(10) Uani 1 1 d . . .
O16 O 0.2147(2) 0.3570(2) 0.66452(12) 0.0657(7) Uani 1 1 d . . .
O17 O 0.7917(2) 0.3320(2) 0.58684(12) 0.0708(8) Uani 1 1 d . . .
O18 O 0.1667(3) 0.4307(3) 0.78123(19) 0.1021(13) Uani 1 1 d . . .
O21 O 0.1589(4) 0.2575(3) 0.81717(19) 0.1258(16) Uani 1 1 d D . .
C69 C 0.2115(10) 0.2383(11) 0.8572(5) 0.283 Uiso 1 1 d D . .
H69 H 0.2741 0.2249 0.8556 0.340 Uiso 1 1 calc R . .
C71 C 0.0477(10) 0.2300(12) 0.9009(7) 0.308 Uiso 1 1 d D . .
H71A H 0.0189 0.1829 0.9193 0.462 Uiso 1 1 calc R . .
H71B H 0.0223 0.2142 0.8616 0.462 Uiso 1 1 calc R . .
H71C H 0.0309 0.2858 0.9175 0.462 Uiso 1 1 calc R . .
C70 C 0.2074(11) 0.2804(11) 0.9636(6) 0.290 Uiso 1 1 d D . .
H70A H 0.2155 0.3450 0.9699 0.435 Uiso 1 1 calc R . .
H70B H 0.2715 0.2651 0.9670 0.435 Uiso 1 1 calc R . .
H70C H 0.1694 0.2574 0.9909 0.435 Uiso 1 1 calc R . .
N5 N 0.1558(11) 0.2407(12) 0.9076(6) 0.349 Uiso 1 1 d D . .


_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 O3 2.066(2) 1_545 ?
Mn1 O6 2.105(3) . ?
Mn1 O17 2.144(3) . ?
Mn1 O2 2.204(3) . ?
Mn1 O7 2.209(2) . ?
Mn2 O5 2.083(3) . ?
Mn2 O12 2.095(2) . ?
Mn2 O1 2.152(3) . ?
Mn2 O9 2.189(3) . ?
Mn2 O8 2.324(3) . ?
Mn2 O7 2.364(2) . ?
Mn3 O13 2.066(3) 1_545 ?
Mn3 O11 2.093(3) . ?
Mn3 O15 2.174(3) . ?
Mn3 O8 2.199(2) . ?
Mn3 O10 2.315(2) . ?
Mn3 O16 2.472(3) . ?
Mn3 O9 2.494(3) . ?
Mn3 C56 2.635(4) . ?
Mn4 O4 2.111(3) 1_445 ?
Mn4 O18 2.135(4) . ?
Mn4 O14 2.142(3) 1_545 ?
Mn4 O16 2.155(3) . ?
Mn4 O21 2.202(4) . ?
Mn4 O10 2.314(3) . ?
C1 C2 1.368(6) . ?
C1 C6 1.372(6) . ?
C1 C13 1.494(5) . ?
C2 C3 1.394(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.356(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 C7 1.496(5) . ?
C5 C6 1.380(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.350(7) . ?
C7 C8 1.368(6) . ?
C8 C9 1.386(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.361(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.344(6) . ?
C10 C14 1.516(5) . ?
C11 C12 1.393(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O2 1.246(4) . ?
C13 O1 1.264(5) . ?
C14 O4 1.229(5) . ?
C14 O3 1.256(4) . ?
C15 C20 1.361(6) . ?
C15 C16 1.380(6) . ?
C15 C21 1.503(5) . ?
C16 C17 1.384(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(7) . ?
C18 C18 1.484(8) 2_767 ?
C19 C20 1.361(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O6 1.251(4) . ?
C21 O5 1.262(4) . ?
C22 C23 1.366(5) . ?
C22 C27 1.378(5) . ?
C22 C28 1.494(4) . ?
C23 C24 1.389(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(5) . ?
C25 C25 1.501(6) 2_656 ?
C26 C27 1.370(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O7 1.264(4) . ?
C28 O8 1.280(4) . ?
C29 C30 1.356(5) . ?
C29 C34 1.358(6) . ?
C29 C35 1.495(5) . ?
C30 C31 1.386(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.359(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(6) . ?
C32 C32 1.492(8) 2_667 ?
C33 C34 1.362(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O10 1.247(4) . ?
C35 O9 1.259(4) . ?
C36 C37 1.372(6) . ?
C36 C41 1.391(7) . ?
C36 C48 1.511(5) . ?
C37 C38 1.386(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.389(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.401(7) . ?
C39 C42 1.493(5) . ?
C40 C41 1.384(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.374(6) . ?
C42 C47 1.383(7) . ?
C43 C44 1.383(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.379(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.367(6) . ?
C45 C49 1.505(5) . ?
C46 C47 1.359(6) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 O11 1.242(5) . ?
C48 O12 1.252(5) . ?
C49 O13 1.241(5) . ?
C49 O14 1.272(4) . ?
C50 C51 1.342(7) . ?
C50 C55 1.363(6) . ?
C50 C56 1.498(5) . ?
C51 C52 1.404(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.383(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.359(6) . ?
C53 C53 1.471(7) 2_566 ?
C54 C55 1.376(6) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 O15 1.256(5) . ?
C56 O16 1.274(5) . ?
C57 O17 1.198(6) . ?
C57 N1 1.331(8) . ?
C57 H57 0.9300 . ?
C58 N1 1.355(10) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 N1 1.384(12) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 O18 1.135(7) . ?
C60 N2 1.334(9) . ?
C60 H60 0.9300 . ?
C61 N2 1.384(12) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 N2 1.407(10) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
O3 Mn1 2.066(2) 1_565 ?
O4 Mn4 2.111(3) 1_665 ?
O13 Mn3 2.066(3) 1_565 ?
O14 Mn4 2.142(3) 1_565 ?
O21 C69 1.276(9) . ?
C69 N5 1.508(9) . ?
C69 H69 0.9300 . ?
C71 N5 1.461(9) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C70 N5 1.447(9) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?

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 Mn1 O6 93.96(11) 1_545 . ?
O3 Mn1 O17 90.26(12) 1_545 . ?
O6 Mn1 O17 175.50(10) . . ?
O3 Mn1 O2 132.05(11) 1_545 . ?
O6 Mn1 O2 88.68(13) . . ?
O17 Mn1 O2 89.66(13) . . ?
O3 Mn1 O7 98.78(10) 1_545 . ?
O6 Mn1 O7 88.77(10) . . ?
O17 Mn1 O7 89.03(11) . . ?
O2 Mn1 O7 129.16(9) . . ?
O5 Mn2 O12 108.88(13) . . ?
O5 Mn2 O1 91.75(12) . . ?
O12 Mn2 O1 94.48(12) . . ?
O5 Mn2 O9 94.48(12) . . ?
O12 Mn2 O9 91.23(11) . . ?
O1 Mn2 O9 169.73(10) . . ?
O5 Mn2 O8 149.70(10) . . ?
O12 Mn2 O8 101.03(11) . . ?
O1 Mn2 O8 90.71(10) . . ?
O9 Mn2 O8 79.80(9) . . ?
O5 Mn2 O7 94.97(10) . . ?
O12 Mn2 O7 155.60(11) . . ?
O1 Mn2 O7 79.32(9) . . ?
O9 Mn2 O7 91.99(9) . . ?
O8 Mn2 O7 55.91(8) . . ?
O13 Mn3 O11 173.15(12) 1_545 . ?
O13 Mn3 O15 99.39(13) 1_545 . ?
O11 Mn3 O15 87.03(14) . . ?
O13 Mn3 O8 92.28(10) 1_545 . ?
O11 Mn3 O8 89.23(10) . . ?
O15 Mn3 O8 97.44(11) . . ?
O13 Mn3 O10 87.81(11) 1_545 . ?
O11 Mn3 O10 86.11(12) . . ?
O15 Mn3 O10 131.93(10) . . ?
O8 Mn3 O10 129.93(9) . . ?
O13 Mn3 O16 97.40(11) 1_545 . ?
O11 Mn3 O16 84.12(11) . . ?
O15 Mn3 O16 56.45(11) . . ?
O8 Mn3 O16 153.25(9) . . ?
O10 Mn3 O16 75.53(10) . . ?
O13 Mn3 O9 90.57(11) 1_545 . ?
O11 Mn3 O9 83.31(11) . . ?
O15 Mn3 O9 168.33(12) . . ?
O8 Mn3 O9 75.95(8) . . ?
O10 Mn3 O9 53.99(8) . . ?
O16 Mn3 O9 128.55(9) . . ?
O13 Mn3 C56 103.32(13) 1_545 . ?
O11 Mn3 C56 81.22(13) . . ?
O15 Mn3 C56 28.25(12) . . ?
O8 Mn3 C56 124.68(12) . . ?
O10 Mn3 C56 103.76(12) . . ?
O16 Mn3 C56 28.66(12) . . ?
O9 Mn3 C56 153.78(11) . . ?
O4 Mn4 O18 95.06(14) 1_445 . ?
O4 Mn4 O14 99.02(12) 1_445 1_545 ?
O18 Mn4 O14 163.89(15) . 1_545 ?
O4 Mn4 O16 92.23(14) 1_445 . ?
O18 Mn4 O16 90.59(16) . . ?
O14 Mn4 O16 96.62(12) 1_545 . ?
O4 Mn4 O21 92.62(19) 1_445 . ?
O18 Mn4 O21 85.29(19) . . ?
O14 Mn4 O21 86.29(16) 1_545 . ?
O16 Mn4 O21 173.89(17) . . ?
O4 Mn4 O10 173.91(12) 1_445 . ?
O18 Mn4 O10 83.12(13) . . ?
O14 Mn4 O10 83.64(11) 1_545 . ?
O16 Mn4 O10 82.00(11) . . ?
O21 Mn4 O10 93.02(16) . . ?
C2 C1 C6 117.3(4) . . ?
C2 C1 C13 120.8(4) . . ?
C6 C1 C13 121.9(3) . . ?
C1 C2 C3 120.8(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 117.7(4) . . ?
C3 C4 C7 121.6(4) . . ?
C5 C4 C7 120.7(4) . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C1 C6 C5 121.9(4) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C12 C7 C8 116.7(4) . . ?
C12 C7 C4 122.0(4) . . ?
C8 C7 C4 121.3(4) . . ?
C7 C8 C9 120.5(5) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 122.6(4) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C11 C10 C9 116.5(4) . . ?
C11 C10 C14 122.3(4) . . ?
C9 C10 C14 121.2(3) . . ?
C10 C11 C12 121.5(5) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C11 122.2(4) . . ?
C7 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
O2 C13 O1 121.3(3) . . ?
O2 C13 C1 120.1(3) . . ?
O1 C13 C1 118.6(3) . . ?
O4 C14 O3 123.7(3) . . ?
O4 C14 C10 120.0(3) . . ?
O3 C14 C10 116.3(3) . . ?
C20 C15 C16 117.5(4) . . ?
C20 C15 C21 121.7(4) . . ?
C16 C15 C21 120.7(4) . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 122.1(5) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 115.7(4) . . ?
C17 C18 C18 121.7(5) . 2_767 ?
C19 C18 C18 122.6(5) . 2_767 ?
C20 C19 C18 122.3(5) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C15 C20 C19 121.7(5) . . ?
C15 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
O6 C21 O5 126.0(3) . . ?
O6 C21 C15 116.9(3) . . ?
O5 C21 C15 117.1(3) . . ?
C23 C22 C27 119.0(3) . . ?
C23 C22 C28 121.2(3) . . ?
C27 C22 C28 119.9(3) . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 122.3(4) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 116.6(3) . . ?
C24 C25 C25 121.5(4) . 2_656 ?
C26 C25 C25 121.8(4) . 2_656 ?
C27 C26 C25 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C22 120.8(4) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
O7 C28 O8 119.5(3) . . ?
O7 C28 C22 120.6(3) . . ?
O8 C28 C22 119.9(3) . . ?
C30 C29 C34 117.2(4) . . ?
C30 C29 C35 121.3(4) . . ?
C34 C29 C35 121.5(3) . . ?
C29 C30 C31 121.3(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C32 C31 C30 121.9(4) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 115.7(4) . . ?
C31 C32 C32 122.3(5) . 2_667 ?
C33 C32 C32 122.0(5) . 2_667 ?
C34 C33 C32 122.2(5) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C29 C34 C33 121.6(4) . . ?
C29 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
O10 C35 O9 121.7(3) . . ?
O10 C35 C29 119.4(3) . . ?
O9 C35 C29 118.9(3) . . ?
C37 C36 C41 119.6(4) . . ?
C37 C36 C48 120.3(4) . . ?
C41 C36 C48 120.1(4) . . ?
C36 C37 C38 120.4(4) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 120.9(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 118.3(4) . . ?
C38 C39 C42 121.0(4) . . ?
C40 C39 C42 120.6(4) . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C36 120.3(5) . . ?
C40 C41 H41 119.9 . . ?
C36 C41 H41 119.9 . . ?
C43 C42 C47 117.2(4) . . ?
C43 C42 C39 122.6(4) . . ?
C47 C42 C39 120.0(4) . . ?
C42 C43 C44 121.5(5) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 117.9(4) . . ?
C46 C45 C49 120.0(4) . . ?
C44 C45 C49 122.1(4) . . ?
C47 C46 C45 121.8(5) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C46 C47 C42 121.2(4) . . ?
C46 C47 H47 119.4 . . ?
C42 C47 H47 119.4 . . ?
O11 C48 O12 125.7(3) . . ?
O11 C48 C36 115.9(4) . . ?
O12 C48 C36 118.4(4) . . ?
O13 C49 O14 125.8(3) . . ?
O13 C49 C45 117.1(3) . . ?
O14 C49 C45 117.1(4) . . ?
C51 C50 C55 117.7(4) . . ?
C51 C50 C56 120.4(4) . . ?
C55 C50 C56 121.8(4) . . ?
C50 C51 C52 122.0(5) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C53 C52 C51 120.2(5) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 116.4(4) . . ?
C54 C53 C53 122.1(5) . 2_566 ?
C52 C53 C53 121.3(5) . 2_566 ?
C53 C54 C55 122.7(4) . . ?
C53 C54 H54 118.7 . . ?
C55 C54 H54 118.7 . . ?
C50 C55 C54 120.9(4) . . ?
C50 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
O15 C56 O16 122.0(3) . . ?
O15 C56 C50 119.2(4) . . ?
O16 C56 C50 118.6(4) . . ?
O15 C56 Mn3 55.03(19) . . ?
O16 C56 Mn3 68.5(2) . . ?
C50 C56 Mn3 162.1(3) . . ?
O17 C57 N1 124.8(6) . . ?
O17 C57 H57 117.6 . . ?
N1 C57 H57 117.6 . . ?
N1 C58 H58A 109.5 . . ?
N1 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N1 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N1 C59 H59A 109.5 . . ?
N1 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N1 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O18 C60 N2 128.2(7) . . ?
O18 C60 H60 115.9 . . ?
N2 C60 H60 115.9 . . ?
N2 C61 H61A 109.5 . . ?
N2 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N2 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N2 C62 H62A 109.5 . . ?
N2 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N2 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57 N1 C58 120.7(7) . . ?
C57 N1 C59 124.2(10) . . ?
C58 N1 C59 113.3(10) . . ?
C60 N2 C61 116.4(8) . . ?
C60 N2 C62 122.3(9) . . ?
C61 N2 C62 121.3(9) . . ?
C13 O1 Mn2 147.4(3) . . ?
C13 O2 Mn1 99.9(2) . . ?
C14 O3 Mn1 139.0(3) . 1_565 ?
C14 O4 Mn4 161.9(2) . 1_665 ?
C21 O5 Mn2 130.5(2) . . ?
C21 O6 Mn1 135.4(2) . . ?
C28 O7 Mn1 129.8(2) . . ?
C28 O7 Mn2 91.56(18) . . ?
Mn1 O7 Mn2 97.24(9) . . ?
C28 O8 Mn3 128.4(2) . . ?
C28 O8 Mn2 93.01(19) . . ?
Mn3 O8 Mn2 97.27(8) . . ?
C35 O9 Mn2 146.9(2) . . ?
C35 O9 Mn3 87.4(2) . . ?
Mn2 O9 Mn3 92.73(9) . . ?
C35 O10 Mn4 165.7(2) . . ?
C35 O10 Mn3 96.0(2) . . ?
Mn4 O10 Mn3 94.73(9) . . ?
C48 O11 Mn3 142.8(3) . . ?
C48 O12 Mn2 123.7(3) . . ?
C49 O13 Mn3 130.6(2) . 1_565 ?
C49 O14 Mn4 134.9(3) . 1_565 ?
C56 O15 Mn3 96.7(2) . . ?
C56 O16 Mn4 162.5(3) . . ?
C56 O16 Mn3 82.8(2) . . ?
Mn4 O16 Mn3 94.54(10) . . ?
C57 O17 Mn1 133.1(4) . . ?
C60 O18 Mn4 137.6(5) . . ?
C69 O21 Mn4 137.6(8) . . ?
O21 C69 N5 109.0(11) . . ?
O21 C69 H69 125.5 . . ?
N5 C69 H69 125.5 . . ?
N5 C71 H71A 109.5 . . ?
N5 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N5 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N5 C70 H70A 109.5 . . ?
N5 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N5 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C70 N5 C71 116.2(11) . . ?
C70 N5 C69 120.5(12) . . ?
C71 N5 C69 120.7(11) . . ?

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
C6 C1 C2 C3 -1.2(9) . . . . ?
C13 C1 C2 C3 179.1(5) . . . . ?
C1 C2 C3 C4 0.8(11) . . . . ?
C2 C3 C4 C5 0.4(10) . . . . ?
C2 C3 C4 C7 -179.6(6) . . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?
C7 C4 C5 C6 178.9(5) . . . . ?
C2 C1 C6 C5 0.5(9) . . . . ?
C13 C1 C6 C5 -179.8(5) . . . . ?
C4 C5 C6 C1 0.7(10) . . . . ?
C3 C4 C7 C12 148.2(7) . . . . ?
C5 C4 C7 C12 -31.8(9) . . . . ?
C3 C4 C7 C8 -30.0(9) . . . . ?
C5 C4 C7 C8 150.0(6) . . . . ?
C12 C7 C8 C9 0.4(10) . . . . ?
C4 C7 C8 C9 178.7(5) . . . . ?
C7 C8 C9 C10 0.3(10) . . . . ?
C8 C9 C10 C11 -0.3(9) . . . . ?
C8 C9 C10 C14 179.7(5) . . . . ?
C9 C10 C11 C12 -0.4(10) . . . . ?
C14 C10 C11 C12 179.6(6) . . . . ?
C8 C7 C12 C11 -1.1(11) . . . . ?
C4 C7 C12 C11 -179.4(6) . . . . ?
C10 C11 C12 C7 1.2(13) . . . . ?
C2 C1 C13 O2 -173.1(5) . . . . ?
C6 C1 C13 O2 7.2(7) . . . . ?
C2 C1 C13 O1 7.5(7) . . . . ?
C6 C1 C13 O1 -172.3(5) . . . . ?
C11 C10 C14 O4 -0.4(7) . . . . ?
C9 C10 C14 O4 179.7(5) . . . . ?
C11 C10 C14 O3 -179.5(5) . . . . ?
C9 C10 C14 O3 0.6(6) . . . . ?
C20 C15 C16 C17 -4.0(10) . . . . ?
C21 C15 C16 C17 179.5(6) . . . . ?
C15 C16 C17 C18 2.2(12) . . . . ?
C16 C17 C18 C19 1.9(11) . . . . ?
C16 C17 C18 C18 179.6(8) . . . 2_767 ?
C17 C18 C19 C20 -4.2(12) . . . . ?
C18 C18 C19 C20 178.1(8) 2_767 . . . ?
C16 C15 C20 C19 1.7(11) . . . . ?
C21 C15 C20 C19 178.2(6) . . . . ?
C18 C19 C20 C15 2.5(13) . . . . ?
C20 C15 C21 O6 -0.4(8) . . . . ?
C16 C15 C21 O6 176.0(5) . . . . ?
C20 C15 C21 O5 -178.7(5) . . . . ?
C16 C15 C21 O5 -2.3(8) . . . . ?
C27 C22 C23 C24 0.9(6) . . . . ?
C28 C22 C23 C24 -177.2(4) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C23 C24 C25 C26 -1.1(7) . . . . ?
C23 C24 C25 C25 -179.8(5) . . . 2_656 ?
C24 C25 C26 C27 1.0(8) . . . . ?
C25 C25 C26 C27 179.7(5) 2_656 . . . ?
C25 C26 C27 C22 0.0(9) . . . . ?
C23 C22 C27 C26 -1.0(7) . . . . ?
C28 C22 C27 C26 177.2(4) . . . . ?
C23 C22 C28 O7 -177.6(4) . . . . ?
C27 C22 C28 O7 4.2(5) . . . . ?
C23 C22 C28 O8 3.0(5) . . . . ?
C27 C22 C28 O8 -175.1(4) . . . . ?
C34 C29 C30 C31 0.5(10) . . . . ?
C35 C29 C30 C31 -178.5(5) . . . . ?
C29 C30 C31 C32 -0.5(11) . . . . ?
C30 C31 C32 C33 -1.4(11) . . . . ?
C30 C31 C32 C32 179.0(7) . . . 2_667 ?
C31 C32 C33 C34 3.5(13) . . . . ?
C32 C32 C33 C34 -176.9(8) 2_667 . . . ?
C30 C29 C34 C33 1.6(11) . . . . ?
C35 C29 C34 C33 -179.4(7) . . . . ?
C32 C33 C34 C29 -3.8(14) . . . . ?
C30 C29 C35 O10 -2.1(7) . . . . ?
C34 C29 C35 O10 179.0(5) . . . . ?
C30 C29 C35 O9 177.8(5) . . . . ?
C34 C29 C35 O9 -1.1(7) . . . . ?
C41 C36 C37 C38 3.5(9) . . . . ?
C48 C36 C37 C38 -177.0(5) . . . . ?
C36 C37 C38 C39 0.8(9) . . . . ?
C37 C38 C39 C40 -4.0(10) . . . . ?
C37 C38 C39 C42 176.6(5) . . . . ?
C38 C39 C40 C41 3.1(11) . . . . ?
C42 C39 C40 C41 -177.5(6) . . . . ?
C39 C40 C41 C36 1.1(11) . . . . ?
C37 C36 C41 C40 -4.5(10) . . . . ?
C48 C36 C41 C40 176.0(6) . . . . ?
C38 C39 C42 C43 50.7(9) . . . . ?
C40 C39 C42 C43 -128.7(7) . . . . ?
C38 C39 C42 C47 -134.3(7) . . . . ?
C40 C39 C42 C47 46.3(9) . . . . ?
C47 C42 C43 C44 0.2(10) . . . . ?
C39 C42 C43 C44 175.3(6) . . . . ?
C42 C43 C44 C45 1.2(9) . . . . ?
C43 C44 C45 C46 0.2(9) . . . . ?
C43 C44 C45 C49 -177.6(5) . . . . ?
C44 C45 C46 C47 -3.2(9) . . . . ?
C49 C45 C46 C47 174.7(5) . . . . ?
C45 C46 C47 C42 4.7(10) . . . . ?
C43 C42 C47 C46 -3.1(10) . . . . ?
C39 C42 C47 C46 -178.4(6) . . . . ?
C37 C36 C48 O11 8.6(7) . . . . ?
C41 C36 C48 O11 -171.9(5) . . . . ?
C37 C36 C48 O12 -173.3(5) . . . . ?
C41 C36 C48 O12 6.2(8) . . . . ?
C46 C45 C49 O13 -5.5(7) . . . . ?
C44 C45 C49 O13 172.4(5) . . . . ?
C46 C45 C49 O14 176.9(5) . . . . ?
C44 C45 C49 O14 -5.2(7) . . . . ?
C55 C50 C51 C52 -1.9(14) . . . . ?
C56 C50 C51 C52 -178.1(9) . . . . ?
C50 C51 C52 C53 -0.1(18) . . . . ?
C51 C52 C53 C54 2.3(15) . . . . ?
C51 C52 C53 C53 178.5(10) . . . 2_566 ?
C52 C53 C54 C55 -2.5(11) . . . . ?
C53 C53 C54 C55 -178.6(7) 2_566 . . . ?
C51 C50 C55 C54 1.7(11) . . . . ?
C56 C50 C55 C54 177.9(6) . . . . ?
C53 C54 C55 C50 0.5(11) . . . . ?
C51 C50 C56 O15 -1.0(9) . . . . ?
C55 C50 C56 O15 -177.1(5) . . . . ?
C51 C50 C56 O16 174.5(7) . . . . ?
C55 C50 C56 O16 -1.6(7) . . . . ?
C51 C50 C56 Mn3 65.0(13) . . . . ?
C55 C50 C56 Mn3 -111.1(10) . . . . ?
O13 Mn3 C56 O15 -85.1(3) 1_545 . . . ?
O11 Mn3 C56 O15 100.2(3) . . . . ?
O8 Mn3 C56 O15 17.3(3) . . . . ?
O10 Mn3 C56 O15 -176.1(3) . . . . ?
O16 Mn3 C56 O15 -166.0(4) . . . . ?
O9 Mn3 C56 O15 154.7(3) . . . . ?
O13 Mn3 C56 O16 81.0(2) 1_545 . . . ?
O11 Mn3 C56 O16 -93.8(2) . . . . ?
O15 Mn3 C56 O16 166.0(4) . . . . ?
O8 Mn3 C56 O16 -176.73(19) . . . . ?
O10 Mn3 C56 O16 -10.0(2) . . . . ?
O9 Mn3 C56 O16 -39.3(4) . . . . ?
O13 Mn3 C56 C50 -161.8(10) 1_545 . . . ?
O11 Mn3 C56 C50 23.4(10) . . . . ?
O15 Mn3 C56 C50 -76.7(11) . . . . ?
O8 Mn3 C56 C50 -59.5(11) . . . . ?
O10 Mn3 C56 C50 107.2(10) . . . . ?
O16 Mn3 C56 C50 117.3(11) . . . . ?
O9 Mn3 C56 C50 78.0(11) . . . . ?
O17 C57 N1 C58 -14.9(17) . . . . ?
O17 C57 N1 C59 -178.5(16) . . . . ?
O18 C60 N2 C61 -1(2) . . . . ?
O18 C60 N2 C62 179.8(12) . . . . ?
O2 C13 O1 Mn2 88.9(5) . . . . ?
C1 C13 O1 Mn2 -91.7(5) . . . . ?
O5 Mn2 O1 C13 -17.7(5) . . . . ?
O12 Mn2 O1 C13 91.4(5) . . . . ?
O9 Mn2 O1 C13 -145.0(5) . . . . ?
O8 Mn2 O1 C13 -167.5(5) . . . . ?
O7 Mn2 O1 C13 -112.5(5) . . . . ?
O1 C13 O2 Mn1 -0.5(4) . . . . ?
C1 C13 O2 Mn1 -180.0(3) . . . . ?
O3 Mn1 O2 C13 175.3(2) 1_545 . . . ?
O6 Mn1 O2 C13 -90.6(3) . . . . ?
O17 Mn1 O2 C13 85.3(3) . . . . ?
O7 Mn1 O2 C13 -3.2(3) . . . . ?
O4 C14 O3 Mn1 -17.2(7) . . . 1_565 ?
C10 C14 O3 Mn1 161.9(3) . . . 1_565 ?
O3 C14 O4 Mn4 -176.2(9) . . . 1_665 ?
C10 C14 O4 Mn4 4.7(14) . . . 1_665 ?
O6 C21 O5 Mn2 7.0(7) . . . . ?
C15 C21 O5 Mn2 -175.0(3) . . . . ?
O12 Mn2 O5 C21 -150.9(4) . . . . ?
O1 Mn2 O5 C21 -55.5(4) . . . . ?
O9 Mn2 O5 C21 116.3(4) . . . . ?
O8 Mn2 O5 C21 38.9(5) . . . . ?
O7 Mn2 O5 C21 23.9(4) . . . . ?
O5 C21 O6 Mn1 9.6(7) . . . . ?
C15 C21 O6 Mn1 -168.5(3) . . . . ?
O3 Mn1 O6 C21 -151.3(4) 1_545 . . . ?
O17 Mn1 O6 C21 8.2(18) . . . . ?
O2 Mn1 O6 C21 76.7(4) . . . . ?
O7 Mn1 O6 C21 -52.6(4) . . . . ?
O8 C28 O7 Mn1 -99.4(3) . . . . ?
C22 C28 O7 Mn1 81.2(4) . . . . ?
O8 C28 O7 Mn2 1.3(3) . . . . ?
C22 C28 O7 Mn2 -178.0(3) . . . . ?
O3 Mn1 O7 C28 -104.7(3) 1_545 . . . ?
O6 Mn1 O7 C28 161.5(3) . . . . ?
O17 Mn1 O7 C28 -14.6(3) . . . . ?
O2 Mn1 O7 C28 74.2(3) . . . . ?
O3 Mn1 O7 Mn2 157.21(10) 1_545 . . . ?
O6 Mn1 O7 Mn2 63.40(10) . . . . ?
O17 Mn1 O7 Mn2 -112.68(11) . . . . ?
O2 Mn1 O7 Mn2 -23.90(15) . . . . ?
O5 Mn2 O7 C28 170.2(2) . . . . ?
O12 Mn2 O7 C28 -21.9(3) . . . . ?
O1 Mn2 O7 C28 -99.0(2) . . . . ?
O9 Mn2 O7 C28 75.5(2) . . . . ?
O8 Mn2 O7 C28 -0.76(17) . . . . ?
O5 Mn2 O7 Mn1 -59.40(12) . . . . ?
O12 Mn2 O7 Mn1 108.5(2) . . . . ?
O1 Mn2 O7 Mn1 31.44(10) . . . . ?
O9 Mn2 O7 Mn1 -154.07(10) . . . . ?
O8 Mn2 O7 Mn1 129.66(12) . . . . ?
O7 C28 O8 Mn3 -103.1(3) . . . . ?
C22 C28 O8 Mn3 76.3(4) . . . . ?
O7 C28 O8 Mn2 -1.3(3) . . . . ?
C22 C28 O8 Mn2 178.0(3) . . . . ?
O13 Mn3 O8 C28 -17.3(3) 1_545 . . . ?
O11 Mn3 O8 C28 156.0(3) . . . . ?
O15 Mn3 O8 C28 -117.1(3) . . . . ?
O10 Mn3 O8 C28 71.7(3) . . . . ?
O16 Mn3 O8 C28 -128.7(3) . . . . ?
O9 Mn3 O8 C28 72.7(3) . . . . ?
C56 Mn3 O8 C28 -125.2(3) . . . . ?
O13 Mn3 O8 Mn2 -117.01(10) 1_545 . . . ?
O11 Mn3 O8 Mn2 56.31(11) . . . . ?
O15 Mn3 O8 Mn2 143.21(11) . . . . ?
O10 Mn3 O8 Mn2 -27.96(14) . . . . ?
O16 Mn3 O8 Mn2 131.58(19) . . . . ?
O9 Mn3 O8 Mn2 -26.99(8) . . . . ?
C56 Mn3 O8 Mn2 135.06(12) . . . . ?
O5 Mn2 O8 C28 -17.4(3) . . . . ?
O12 Mn2 O8 C28 172.03(19) . . . . ?
O1 Mn2 O8 C28 77.33(19) . . . . ?
O9 Mn2 O8 C28 -98.70(19) . . . . ?
O7 Mn2 O8 C28 0.75(17) . . . . ?
O5 Mn2 O8 Mn3 111.98(19) . . . . ?
O12 Mn2 O8 Mn3 -58.63(12) . . . . ?
O1 Mn2 O8 Mn3 -153.33(10) . . . . ?
O9 Mn2 O8 Mn3 30.64(9) . . . . ?
O7 Mn2 O8 Mn3 130.09(12) . . . . ?
O10 C35 O9 Mn2 100.6(5) . . . . ?
C29 C35 O9 Mn2 -79.3(5) . . . . ?
O10 C35 O9 Mn3 9.6(3) . . . . ?
C29 C35 O9 Mn3 -170.3(3) . . . . ?
O5 Mn2 O9 C35 94.1(4) . . . . ?
O12 Mn2 O9 C35 -14.9(4) . . . . ?
O1 Mn2 O9 C35 -138.7(6) . . . . ?
O8 Mn2 O9 C35 -115.9(4) . . . . ?
O7 Mn2 O9 C35 -170.7(4) . . . . ?
O5 Mn2 O9 Mn3 -176.48(9) . . . . ?
O12 Mn2 O9 Mn3 74.48(12) . . . . ?
O1 Mn2 O9 Mn3 -49.4(6) . . . . ?
O8 Mn2 O9 Mn3 -26.50(7) . . . . ?
O7 Mn2 O9 Mn3 -81.33(9) . . . . ?
O13 Mn3 O9 C35 -92.3(2) 1_545 . . . ?
O11 Mn3 O9 C35 84.6(2) . . . . ?
O15 Mn3 O9 C35 118.9(5) . . . . ?
O8 Mn3 O9 C35 175.5(2) . . . . ?
O10 Mn3 O9 C35 -5.5(2) . . . . ?
O16 Mn3 O9 C35 7.6(2) . . . . ?
C56 Mn3 O9 C35 30.5(4) . . . . ?
O13 Mn3 O9 Mn2 120.79(10) 1_545 . . . ?
O11 Mn3 O9 Mn2 -62.29(11) . . . . ?
O15 Mn3 O9 Mn2 -27.9(5) . . . . ?
O8 Mn3 O9 Mn2 28.59(8) . . . . ?
O10 Mn3 O9 Mn2 -152.33(14) . . . . ?
O16 Mn3 O9 Mn2 -139.27(10) . . . . ?
C56 Mn3 O9 Mn2 -116.4(2) . . . . ?
O9 C35 O10 Mn4 128.2(8) . . . . ?
C29 C35 O10 Mn4 -51.9(11) . . . . ?
O9 C35 O10 Mn3 -10.5(4) . . . . ?
C29 C35 O10 Mn3 169.5(3) . . . . ?
O4 Mn4 O10 C35 173.8(11) 1_445 . . . ?
O18 Mn4 O10 C35 100.9(10) . . . . ?
O14 Mn4 O10 C35 -69.9(10) 1_545 . . . ?
O16 Mn4 O10 C35 -167.6(10) . . . . ?
O21 Mn4 O10 C35 16.0(10) . . . . ?
O4 Mn4 O10 Mn3 -47.5(11) 1_445 . . . ?
O18 Mn4 O10 Mn3 -120.38(15) . . . . ?
O14 Mn4 O10 Mn3 68.82(12) 1_545 . . . ?
O16 Mn4 O10 Mn3 -28.81(11) . . . . ?
O21 Mn4 O10 Mn3 154.74(15) . . . . ?
O13 Mn3 O10 C35 97.8(2) 1_545 . . . ?
O11 Mn3 O10 C35 -79.0(2) . . . . ?
O15 Mn3 O10 C35 -161.5(2) . . . . ?
O8 Mn3 O10 C35 6.7(3) . . . . ?
O16 Mn3 O10 C35 -164.0(2) . . . . ?
O9 Mn3 O10 C35 5.5(2) . . . . ?
C56 Mn3 O10 C35 -159.0(2) . . . . ?
O13 Mn3 O10 Mn4 -72.77(11) 1_545 . . . ?
O11 Mn3 O10 Mn4 110.38(12) . . . . ?
O15 Mn3 O10 Mn4 27.90(19) . . . . ?
O8 Mn3 O10 Mn4 -163.90(8) . . . . ?
O16 Mn3 O10 Mn4 25.45(9) . . . . ?
O9 Mn3 O10 Mn4 -165.07(15) . . . . ?
C56 Mn3 O10 Mn4 30.41(13) . . . . ?
O12 C48 O11 Mn3 7.1(9) . . . . ?
C36 C48 O11 Mn3 -175.0(3) . . . . ?
O13 Mn3 O11 C48 55.2(12) 1_545 . . . ?
O15 Mn3 O11 C48 -145.0(5) . . . . ?
O8 Mn3 O11 C48 -47.5(5) . . . . ?
O10 Mn3 O11 C48 82.6(5) . . . . ?
O16 Mn3 O11 C48 158.4(5) . . . . ?
O9 Mn3 O11 C48 28.4(5) . . . . ?
C56 Mn3 O11 C48 -172.8(5) . . . . ?
O11 C48 O12 Mn2 5.4(7) . . . . ?
C36 C48 O12 Mn2 -172.5(3) . . . . ?
O5 Mn2 O12 C48 -148.8(4) . . . . ?
O1 Mn2 O12 C48 117.8(4) . . . . ?
O9 Mn2 O12 C48 -53.7(4) . . . . ?
O8 Mn2 O12 C48 26.2(4) . . . . ?
O7 Mn2 O12 C48 43.9(5) . . . . ?
O14 C49 O13 Mn3 11.8(6) . . . 1_565 ?
C45 C49 O13 Mn3 -165.5(3) . . . 1_565 ?
O13 C49 O14 Mn4 -12.7(7) . . . 1_565 ?
C45 C49 O14 Mn4 164.7(3) . . . 1_565 ?
O16 C56 O15 Mn3 -15.4(5) . . . . ?
C50 C56 O15 Mn3 159.9(4) . . . . ?
O13 Mn3 O15 C56 100.7(3) 1_545 . . . ?
O11 Mn3 O15 C56 -76.9(3) . . . . ?
O8 Mn3 O15 C56 -165.7(3) . . . . ?
O10 Mn3 O15 C56 5.2(3) . . . . ?
O16 Mn3 O15 C56 8.0(2) . . . . ?
O9 Mn3 O15 C56 -111.1(5) . . . . ?
O15 C56 O16 Mn4 -68.7(11) . . . . ?
C50 C56 O16 Mn4 116.0(8) . . . . ?
Mn3 C56 O16 Mn4 -82.2(9) . . . . ?
O15 C56 O16 Mn3 13.5(4) . . . . ?
C50 C56 O16 Mn3 -161.9(4) . . . . ?
O4 Mn4 O16 C56 -74.7(9) 1_445 . . . ?
O18 Mn4 O16 C56 -169.8(9) . . . . ?
O14 Mn4 O16 C56 24.6(9) 1_545 . . . ?
O21 Mn4 O16 C56 142.8(15) . . . . ?
O10 Mn4 O16 C56 107.2(9) . . . . ?
O4 Mn4 O16 Mn3 -155.12(11) 1_445 . . . ?
O18 Mn4 O16 Mn3 109.79(13) . . . . ?
O14 Mn4 O16 Mn3 -55.77(12) 1_545 . . . ?
O21 Mn4 O16 Mn3 62.3(15) . . . . ?
O10 Mn4 O16 Mn3 26.82(10) . . . . ?
O13 Mn3 O16 C56 -104.3(2) 1_545 . . . ?
O11 Mn3 O16 C56 82.4(2) . . . . ?
O15 Mn3 O16 C56 -7.9(2) . . . . ?
O8 Mn3 O16 C56 6.0(4) . . . . ?
O10 Mn3 O16 C56 169.9(2) . . . . ?
O9 Mn3 O16 C56 159.0(2) . . . . ?
O13 Mn3 O16 Mn4 58.32(13) 1_545 . . . ?
O11 Mn3 O16 Mn4 -114.95(13) . . . . ?
O15 Mn3 O16 Mn4 154.72(18) . . . . ?
O8 Mn3 O16 Mn4 168.60(14) . . . . ?
O10 Mn3 O16 Mn4 -27.47(11) . . . . ?
O9 Mn3 O16 Mn4 -38.35(16) . . . . ?
C56 Mn3 O16 Mn4 162.6(3) . . . . ?
N1 C57 O17 Mn1 172.6(6) . . . . ?
O3 Mn1 O17 C57 -5.4(7) 1_545 . . . ?
O6 Mn1 O17 C57 -165.0(15) . . . . ?
O2 Mn1 O17 C57 126.6(7) . . . . ?
O7 Mn1 O17 C57 -104.2(7) . . . . ?
N2 C60 O18 Mn4 -164.2(8) . . . . ?
O4 Mn4 O18 C60 -31.4(8) 1_445 . . . ?
O14 Mn4 O18 C60 177.7(7) 1_545 . . . ?
O16 Mn4 O18 C60 60.9(8) . . . . ?
O21 Mn4 O18 C60 -123.6(8) . . . . ?
O10 Mn4 O18 C60 142.8(8) . . . . ?
O4 Mn4 O21 C69 159.6(13) 1_445 . . . ?
O18 Mn4 O21 C69 -105.5(13) . . . . ?
O14 Mn4 O21 C69 60.7(13) 1_545 . . . ?
O16 Mn4 O21 C69 -58(2) . . . . ?
O10 Mn4 O21 C69 -22.7(13) . . . . ?
Mn4 O21 C69 N5 162.4(8) . . . . ?
O21 C69 N5 C70 -138.8(15) . . . . ?
O21 C69 N5 C71 22(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.078

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.018 0.000 0.000 1629 164 ' '
2 0.025 0.025 0.500 609 82 ' '
_platon_squeeze_details          
;
;



