# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

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

data_MnMOFTTF2mg-2
_database_code_depnum_ccdc_archive 'CCDC 1812408'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.
2018-02-14 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C78 H58 Mn3.5 N4 O24 S10'
_chemical_formula_moiety         'C78 H58 Mn3.5 N4 O24 S10'
_chemical_formula_weight         1934.20
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.3800
_cell_length_b                   15.3958
_cell_length_c                   21.7726
_cell_angle_alpha                74.2500
_cell_angle_beta                 71.7510
_cell_angle_gamma                82.3510
_cell_volume                     4399.8543
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11526
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            'deep green'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3946.00
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_T_max  0.725

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            33309
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_theta_max         27.380
_diffrn_reflns_theta_min         2.996
_diffrn_reflns_theta_full        27.380
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.911
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             18183
_reflns_number_gt                12713
_reflns_threshold_expression     F²>2.0σ(F²)

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

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2324
_refine_ls_wR_factor_gt          0.2057
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         18183
_refine_ls_number_parameters     1114
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1027P)²+9.1078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.0000 0.5000 0.0267(2) Uani 1 2 d S . .
Mn2 Mn 0.67379(5) 0.19615(5) 0.27160(3) 0.02721(18) Uani 1 1 d . . .
Mn3 Mn 0.50319(5) 0.04502(5) 0.32568(3) 0.02768(18) Uani 1 1 d . . .
Mn4 Mn 0.85432(6) 0.36231(5) 0.20593(4) 0.0345(2) Uani 1 1 d . . .
S5 S 0.00629(14) 0.32229(13) 0.81063(9) 0.0625(5) Uani 1 1 d . . .
S6 S 0.09678(16) 0.21242(16) 0.71287(10) 0.0768(6) Uani 1 1 d . . .
S11 S -0.0653(2) 0.06164(15) 0.79252(17) 0.0985(9) Uani 1 1 d . . .
S12 S -0.15224(16) 0.16623(18) 0.89411(11) 0.0842(7) Uani 1 1 d . . .
S115 S 0.18192(15) 0.71458(13) 0.37919(13) 0.0744(6) Uani 1 1 d . . .
S116 S 0.22846(14) 0.56769(14) 0.30867(9) 0.0641(5) Uani 1 1 d . . .
S117 S 0.16423(11) 0.41929(11) 0.45055(8) 0.0503(4) Uani 1 1 d . . .
S118 S 0.11934(12) 0.56534(13) 0.52199(9) 0.0576(4) Uani 1 1 d . . .
S120 S -0.40401(19) -0.12108(16) 0.98320(14) 0.0885(7) Uani 1 1 d . . .
S122 S -0.4215(2) -0.00039(17) 1.07239(13) 0.0892(7) Uani 1 1 d . . .
O13 O 0.3485(3) 0.3750(3) 0.57834(18) 0.0467(10) Uani 1 1 d . . .
O14 O 0.4403(3) 0.6338(2) 0.34806(18) 0.0458(10) Uani 1 1 d . . .
O30 O 0.4727(2) 0.1385(2) 0.45282(16) 0.0324(7) Uani 1 1 d . . .
O31 O 0.5183(2) 0.1778(2) 0.34127(15) 0.0280(7) Uani 1 1 d . . .
O32 O 0.7169(2) 0.0618(2) 0.31544(16) 0.0331(8) Uani 1 1 d . . .
O33 O 0.5946(2) -0.0169(2) 0.39411(16) 0.0295(7) Uani 1 1 d . . .
O34 O 0.3761(2) -0.0478(2) 0.49100(17) 0.0352(8) Uani 1 1 d . . .
O35 O 0.3614(3) 0.0243(3) 0.38960(18) 0.0399(9) Uani 1 1 d . . .
O58 O 0.6577(3) 0.6540(3) -0.0417(2) 0.0687(15) Uani 1 1 d . . .
O59 O 0.7236(3) 0.3941(3) -0.0947(2) 0.0562(12) Uani 1 1 d . . .
O60 O 0.6304(3) 0.3162(2) 0.21066(17) 0.0377(8) Uani 1 1 d . . .
O61 O 0.7481(3) 0.4144(2) 0.14815(17) 0.0384(8) Uani 1 1 d . . .
O62 O 0.9281(3) 0.4841(3) 0.16175(19) 0.0473(10) Uani 1 1 d . . .
O83 O 0.8228(2) 0.2178(2) 0.21058(16) 0.0342(8) Uani 1 1 d . . .
O84 O 0.9418(3) 0.2872(2) 0.12643(17) 0.0400(9) Uani 1 1 d . . .
O85 O 0.9664(3) 0.3026(3) 0.2550(2) 0.0523(10) Uani 1 1 d . . .
O91 O 0.5234(3) -0.0769(3) 0.2932(2) 0.0548(11) Uani 1 1 d . . .
O92 O 1.1025(3) 0.1502(3) -0.06419(19) 0.0485(10) Uani 1 1 d . . .
O93 O 0.4460(3) 0.1285(3) 0.23414(17) 0.0404(9) Uani 1 1 d . . .
O94 O 0.6045(3) 0.1177(2) 0.22622(16) 0.0335(8) Uani 1 1 d . . .
O95 O -0.0721(3) -0.2387(3) 0.5655(2) 0.0555(12) Uani 1 1 d . . .
O98 O 0.7557(3) 0.3871(3) 0.29509(17) 0.0431(9) Uani 1 1 d . . .
O99 O 0.6969(2) 0.2495(2) 0.34590(16) 0.0335(8) Uani 1 1 d . . .
O103 O 1.0535(3) 0.0178(3) 0.33784(19) 0.0521(11) Uani 1 1 d . . .
N65 N 1.0477(6) 0.5309(5) 0.0713(3) 0.086(2) Uani 1 1 d . . .
N90 N 1.1207(4) 0.2832(4) 0.2608(3) 0.0563(14) Uani 1 1 d . . .
N106 N 0.5290(5) -0.1852(4) 0.2403(3) 0.0727(18) Uani 1 1 d . . .
C7 C 0.1114(6) 0.3597(6) 0.7477(4) 0.073(2) Uani 1 1 d . . .
H7 H 0.1387 0.4125 0.7452 0.088 Uiso 1 1 calc R . .
C8 C 0.1517(6) 0.3115(6) 0.7035(4) 0.072(2) Uani 1 1 d . . .
H8 H 0.2076 0.3297 0.6684 0.086 Uiso 1 1 calc R . .
C9 C 0.0059(5) 0.2215(5) 0.7871(3) 0.0510(15) Uani 1 1 d . . .
C10 C -0.0597(5) 0.1588(5) 0.8205(4) 0.0583(17) Uani 1 1 d . . .
C15 C 0.3845(4) 0.6896(4) 0.4680(2) 0.0372(12) Uani 1 1 d . . .
H15 H 0.4016 0.7345 0.4287 0.045 Uiso 1 1 calc R . .
C16 C 0.3548(4) 0.7122(4) 0.5290(2) 0.0364(11) Uani 1 1 d . . .
H16 H 0.3554 0.7719 0.5304 0.044 Uiso 1 1 calc R . .
C17 C 0.3234(4) 0.6451(3) 0.5894(2) 0.0326(11) Uani 1 1 d . . .
C18 C 0.3887(4) 0.5987(3) 0.4656(2) 0.0329(11) Uani 1 1 d . . .
C19 C 0.3275(3) 0.5556(4) 0.5875(2) 0.0331(11) Uani 1 1 d . . .
H19 H 0.3074 0.5112 0.6269 0.040 Uiso 1 1 calc R . .
C20 C 0.3618(3) 0.5316(3) 0.5263(2) 0.0297(10) Uani 1 1 d . . .
C21 C 0.3707(4) 0.4335(3) 0.5263(2) 0.0341(11) Uani 1 1 d . . .
C22 C 0.4079(3) 0.4105(3) 0.4608(2) 0.0306(10) Uani 1 1 d . . .
C23 C 0.4286(4) 0.4778(3) 0.4007(2) 0.0334(11) Uani 1 1 d . . .
C24 C 0.4193(4) 0.5757(4) 0.4007(2) 0.0351(11) Uani 1 1 d . . .
C25 C 0.4604(4) 0.4513(3) 0.3406(2) 0.0364(12) Uani 1 1 d . . .
H25 H 0.4712 0.4950 0.3005 0.044 Uiso 1 1 calc R . .
C26 C 0.4760(4) 0.3612(3) 0.3401(3) 0.0340(11) Uani 1 1 d . . .
H26 H 0.4970 0.3449 0.2996 0.041 Uiso 1 1 calc R . .
C27 C 0.4605(3) 0.2936(3) 0.3999(2) 0.0305(10) Uani 1 1 d . . .
C28 C 0.4263(3) 0.3178(3) 0.4601(2) 0.0311(10) Uani 1 1 d . . .
H28 H 0.4153 0.2735 0.5000 0.037 Uiso 1 1 calc R . .
C29 C 0.4865(3) 0.1957(3) 0.3980(2) 0.0272(9) Uani 1 1 d . . .
C36 C 0.3303(3) -0.0245(3) 0.4484(2) 0.0287(10) Uani 1 1 d . . .
C37 C 0.2297(3) -0.0595(3) 0.4675(2) 0.0300(10) Uani 1 1 d . . .
C38 C 0.1742(3) -0.0331(3) 0.4225(2) 0.0316(10) Uani 1 1 d . . .
H38 H 0.1976 0.0083 0.3819 0.038 Uiso 1 1 calc R . .
C39 C 0.1919(4) -0.1183(3) 0.5299(2) 0.0330(11) Uani 1 1 d . . .
H39 H 0.2265 -0.1316 0.5612 0.040 Uiso 1 1 calc R . .
C40 C 0.1028(4) -0.1567(3) 0.5452(3) 0.0366(12) Uani 1 1 d . . .
H40 H 0.0795 -0.1983 0.5857 0.044 Uiso 1 1 calc R . .
C41 C 0.0484(4) -0.1331(3) 0.4998(2) 0.0319(10) Uani 1 1 d . . .
C42 C 0.5328(4) 0.1469(3) 0.2012(2) 0.0342(11) Uani 1 1 d . . .
C43 C 0.4839(4) 0.2518(4) 0.1042(2) 0.0366(11) Uani 1 1 d . . .
H43 H 0.4183 0.2449 0.1286 0.044 Uiso 1 1 calc R . .
C44 C 0.6069(4) 0.3203(4) 0.0044(2) 0.0364(11) Uani 1 1 d . . .
C45 C 0.5081(4) 0.3102(4) 0.0403(2) 0.0342(11) Uani 1 1 d . . .
C46 C 0.6377(4) 0.3869(4) -0.0620(3) 0.0410(12) Uani 1 1 d . . .
C47 C 0.6806(4) 0.2698(4) 0.0300(3) 0.0405(12) Uani 1 1 d . . .
H47 H 0.7460 0.2747 0.0048 0.049 Uiso 1 1 calc R . .
C48 C 0.6559(4) 0.2124(4) 0.0929(2) 0.0375(12) Uani 1 1 d . . .
H48 H 0.7046 0.1789 0.1103 0.045 Uiso 1 1 calc R . .
C49 C 0.5560(4) 0.2047(4) 0.1312(2) 0.0355(11) Uani 1 1 d . . .
C50 C 0.4874(4) 0.4292(4) 0.1669(2) 0.0402(12) Uani 1 1 d . . .
H50 H 0.4695 0.3809 0.2039 0.048 Uiso 1 1 calc R . .
C51 C 0.4146(4) 0.4840(4) 0.1436(2) 0.0416(13) Uani 1 1 d . . .
H51 H 0.3488 0.4743 0.1660 0.050 Uiso 1 1 calc R . .
C52 C 0.4417(4) 0.5544(4) 0.0858(3) 0.0370(11) Uani 1 1 d . . .
C53 C 0.5415(4) 0.5681(4) 0.0522(2) 0.0361(12) Uani 1 1 d . . .
C54 C 0.5715(4) 0.6393(4) -0.0123(3) 0.0424(13) Uani 1 1 d . . .
C55 C 0.6130(4) 0.5159(4) 0.0783(2) 0.0366(11) Uani 1 1 d . . .
H55 H 0.6787 0.5278 0.0575 0.044 Uiso 1 1 calc R . .
C56 C 0.5868(4) 0.4449(3) 0.1361(2) 0.0362(11) Uani 1 1 d . . .
C57 C 0.6627(4) 0.3873(3) 0.1669(2) 0.0344(11) Uani 1 1 d . . .
C63 C 0.8982(7) 0.6071(5) 0.0703(5) 0.084(3) Uani 1 1 d . . .
H63A H 0.9257 0.6183 0.0228 0.101 Uiso 1 1 calc R . .
H63B H 0.8958 0.6619 0.0840 0.101 Uiso 1 1 calc R . .
H63C H 0.8331 0.5867 0.0829 0.101 Uiso 1 1 calc R . .
C64 C 0.4878(7) -0.2329(5) 0.2055(4) 0.084(3) Uani 1 1 d . . .
H64A H 0.4763 -0.1913 0.1665 0.101 Uiso 1 1 calc R . .
H64B H 0.4270 -0.2576 0.2347 0.101 Uiso 1 1 calc R . .
H64C H 0.5332 -0.2809 0.1925 0.101 Uiso 1 1 calc R . .
C66 C 1.0990(7) 0.5924(6) 0.0091(3) 0.081(3) Uani 1 1 d . . .
H66A H 1.0934 0.6523 0.0155 0.098 Uiso 1 1 calc R . .
H66B H 1.0703 0.5924 -0.0253 0.098 Uiso 1 1 calc R . .
H66C H 1.1669 0.5727 -0.0039 0.098 Uiso 1 1 calc R . .
C67 C 1.1145(5) 0.4547(5) 0.1058(4) 0.0639(18) Uani 1 1 d . . .
H67A H 1.0897 0.3966 0.1138 0.077 Uiso 1 1 calc R . .
H67B H 1.1136 0.4656 0.1474 0.077 Uiso 1 1 calc R . .
H67C H 1.1806 0.4562 0.0770 0.077 Uiso 1 1 calc R . .
C68 C 0.6854(3) 0.0004(3) 0.3667(2) 0.0264(9) Uani 1 1 d . . .
C69 C 0.7600(3) -0.0539(3) 0.3987(2) 0.0303(10) Uani 1 1 d . . .
C70 C 0.7328(4) -0.1282(3) 0.4525(3) 0.0339(11) Uani 1 1 d . . .
H70 H 0.6707 -0.1499 0.4641 0.041 Uiso 1 1 calc R . .
C71 C 0.7966(4) -0.1704(3) 0.4891(3) 0.0383(12) Uani 1 1 d . . .
H71 H 0.7770 -0.2194 0.5253 0.046 Uiso 1 1 calc R . .
C72 C 0.8904(4) -0.1391(3) 0.4715(3) 0.0338(11) Uani 1 1 d . . .
C73 C 0.9218(3) -0.0692(3) 0.4132(2) 0.0299(10) Uani 1 1 d . . .
C74 C 0.8563(3) -0.0275(3) 0.3775(2) 0.0296(10) Uani 1 1 d . . .
H74 H 0.8769 0.0184 0.3391 0.036 Uiso 1 1 calc R . .
C75 C 0.8697(4) -0.0113(3) 0.1310(2) 0.0363(11) Uani 1 1 d . . .
H75 H 0.8365 -0.0637 0.1543 0.044 Uiso 1 1 calc R . .
C76 C 0.8562(4) 0.0605(4) 0.1605(2) 0.0369(12) Uani 1 1 d . . .
H76 H 0.8139 0.0561 0.2033 0.044 Uiso 1 1 calc R . .
C77 C 0.9056(4) 0.1392(4) 0.1263(2) 0.0334(11) Uani 1 1 d . . .
C78 C 0.9709(4) 0.1453(4) 0.0630(2) 0.0344(11) Uani 1 1 d . . .
H78 H 1.0055 0.1972 0.0408 0.041 Uiso 1 1 calc R . .
C79 C 0.9846(4) 0.0730(3) 0.0326(2) 0.0344(11) Uani 1 1 d . . .
C80 C 0.9331(4) -0.0058(3) 0.0664(2) 0.0339(11) Uani 1 1 d . . .
C81 C 1.0554(4) 0.0823(4) -0.0358(2) 0.0373(12) Uani 1 1 d . . .
C82 C 0.8907(4) 0.2197(4) 0.1558(2) 0.0350(11) Uani 1 1 d . . .
C86 C 1.0324(5) 0.3238(4) 0.2728(3) 0.0457(14) Uani 1 1 d . . .
C87 C 1.0129(6) 0.3982(5) 0.3085(3) 0.0602(17) Uani 1 1 d . . .
H87A H 1.0271 0.3758 0.3504 0.072 Uiso 1 1 calc R . .
H87B H 0.9452 0.4192 0.3162 0.072 Uiso 1 1 calc R . .
H87C H 1.0538 0.4473 0.2817 0.072 Uiso 1 1 calc R . .
C88 C 1.1411(6) 0.2105(6) 0.2238(5) 0.086(3) Uani 1 1 d . . .
H88A H 1.1323 0.2353 0.1804 0.104 Uiso 1 1 calc R . .
H88B H 1.0967 0.1632 0.2480 0.104 Uiso 1 1 calc R . .
H88C H 1.2073 0.1864 0.2193 0.104 Uiso 1 1 calc R . .
C89 C 1.2019(5) 0.3052(6) 0.2798(4) 0.080(2) Uani 1 1 d . . .
H89A H 1.1828 0.2984 0.3272 0.096 Uiso 1 1 calc R . .
H89B H 1.2185 0.3664 0.2575 0.096 Uiso 1 1 calc R . .
H89C H 1.2577 0.2651 0.2673 0.096 Uiso 1 1 calc R . .
C96 C -0.0457(4) -0.1759(4) 0.5159(3) 0.0377(12) Uani 1 1 d . . .
C97 C 0.2871(4) 0.6727(4) 0.6547(2) 0.0330(11) Uani 1 1 d . . .
C100 C 0.0829(3) -0.0697(3) 0.4391(2) 0.0298(10) Uani 1 1 d . . .
C101 C 0.6235(7) -0.2222(6) 0.2530(5) 0.088(3) Uani 1 1 d . . .
H10A H 0.6150 -0.2389 0.3001 0.105 Uiso 1 1 calc R . .
H10B H 0.6714 -0.1772 0.2317 0.105 Uiso 1 1 calc R . .
H10C H 0.6454 -0.2745 0.2352 0.105 Uiso 1 1 calc R . .
C102 C 1.0219(4) -0.0361(4) 0.3918(2) 0.0342(11) Uani 1 1 d . . .
C104 C 0.4837(6) -0.1160(4) 0.2652(3) 0.0589(17) Uani 1 1 d . . .
C105 C 0.3831(6) -0.0827(6) 0.2564(5) 0.080(2) Uani 1 1 d . . .
H10D H 0.3658 -0.0246 0.2665 0.096 Uiso 1 1 calc R . .
H10E H 0.3353 -0.1248 0.2861 0.096 Uiso 1 1 calc R . .
H10F H 0.3845 -0.0776 0.2112 0.096 Uiso 1 1 calc R . .
C107 C 0.1641(4) 0.5358(4) 0.4444(3) 0.0480(14) Uani 1 1 d . . .
C108 C 0.1901(4) 0.5969(4) 0.3862(3) 0.0499(15) Uani 1 1 d . . .
C109 C -0.2028(11) 0.0664(10) 0.9029(9) 0.168(8) Uani 1 1 d . . .
H109 H -0.2564 0.0452 0.9390 0.202 Uiso 1 1 calc R . .
C110 C -0.1619(12) 0.0204(9) 0.8559(10) 0.169(8) Uani 1 1 d . . .
H110 H -0.1870 -0.0336 0.8585 0.203 Uiso 1 1 calc R . .
C111 C 0.0941(5) 0.3941(5) 0.5338(3) 0.0596(17) Uani 1 1 d . . .
H111 H 0.0710 0.3367 0.5550 0.072 Uiso 1 1 calc R . .
C112 C 0.0744(5) 0.4599(5) 0.5662(3) 0.0624(18) Uani 1 1 d . . .
H112 H 0.0378 0.4496 0.6108 0.075 Uiso 1 1 calc R . .
C113 C 0.1897(7) 0.7420(7) 0.2951(6) 0.101(4) Uani 1 1 d . . .
H113 H 0.1786 0.8014 0.2729 0.121 Uiso 1 1 calc R . .
C114 C 0.2122(7) 0.6759(7) 0.2626(5) 0.093(3) Uani 1 1 d . . .
H114 H 0.2187 0.6879 0.2173 0.112 Uiso 1 1 calc R . .
C119 C 0.9645(7) 0.5318(5) 0.1056(4) 0.081(3) Uani 1 1 d . . .
C121 C -0.3295(7) -0.0858(7) 1.0695(6) 0.096(3) Uani 1 1 d . . .
H121 H -0.2866 -0.0936 1.0951 0.116 Uiso 1 1 calc R . .
C124 C -0.3222(7) -0.1405(7) 1.0291(5) 0.098(3) Uani 1 1 d . . .
H124 H -0.2743 -0.1874 1.0261 0.118 Uiso 1 1 calc R . .
C125 C -0.4632(6) -0.0257(5) 1.0119(4) 0.070(2) Uani 1 1 d . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O34 2.097(3) . ?
Mn1 O34 2.097(3) 2_656 ?
Mn1 O30 2.143(3) 2_656 ?
Mn1 O30 2.144(3) . ?
Mn1 O33 2.345(3) . ?
Mn1 O33 2.345(3) 2_656 ?
Mn2 O60 2.109(3) . ?
Mn2 O32 2.129(3) . ?
Mn2 O99 2.129(3) . ?
Mn2 O83 2.153(3) . ?
Mn2 O94 2.239(3) . ?
Mn2 O31 2.279(3) . ?
Mn3 O35 2.086(3) . ?
Mn3 O91 2.134(4) . ?
Mn3 O31 2.210(3) . ?
Mn3 O33 2.231(3) . ?
Mn3 O94 2.281(3) . ?
Mn3 O93 2.378(3) . ?
Mn4 O98 2.112(4) . ?
Mn4 O62 2.116(4) . ?
Mn4 O85 2.175(4) . ?
Mn4 O61 2.211(4) . ?
Mn4 O84 2.292(4) . ?
Mn4 O83 2.298(4) . ?
Mn4 C82 2.632(5) . ?
S5 C7 1.732(8) . ?
S5 C9 1.763(7) . ?
S6 C8 1.744(9) . ?
S6 C9 1.758(6) . ?
S11 C110 1.672(16) . ?
S11 C10 1.780(7) . ?
S12 C109 1.726(16) . ?
S12 C10 1.754(8) . ?
S115 C113 1.735(11) . ?
S115 C108 1.767(6) . ?
S116 C114 1.724(9) . ?
S116 C108 1.767(7) . ?
S117 C111 1.740(7) . ?
S117 C107 1.762(6) . ?
S118 C112 1.738(8) . ?
S118 C107 1.769(6) . ?
S120 C124 1.717(11) . ?
S120 C125 1.762(8) . ?
S122 C121 1.736(11) . ?
S122 C125 1.755(8) . ?
O13 C21 1.223(6) . ?
O14 C24 1.227(6) . ?
O30 C29 1.253(5) . ?
O31 C29 1.268(5) . ?
O32 C68 1.253(5) . ?
O33 C68 1.284(5) . ?
O34 C36 1.249(6) . ?
O35 C36 1.270(6) . ?
O58 C54 1.223(7) . ?
O59 C46 1.220(6) . ?
O60 C57 1.269(6) . ?
O61 C57 1.257(6) . ?
O62 C119 1.235(8) . ?
O83 C82 1.280(6) . ?
O84 C82 1.256(6) . ?
O85 C86 1.241(7) . ?
O91 C104 1.254(8) . ?
O92 C81 1.228(6) . ?
O93 C42 1.256(6) . ?
O94 C42 1.287(6) . ?
O95 C96 1.233(6) . ?
O98 C97 1.267(6) 2_666 ?
O99 C97 1.245(6) 2_666 ?
O103 C102 1.229(6) . ?
N65 C119 1.196(11) . ?
N65 C66 1.463(8) . ?
N65 C67 1.592(10) . ?
N90 C86 1.319(8) . ?
N90 C89 1.461(9) . ?
N90 C88 1.497(10) . ?
N106 C104 1.326(9) . ?
N106 C64 1.471(9) . ?
N106 C101 1.481(10) . ?
C7 C8 1.320(11) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.335(9) . ?
C15 C16 1.386(7) . ?
C15 C18 1.407(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.419(7) . ?
C16 H16 0.9300 . ?
C17 C19 1.383(7) . ?
C17 C97 1.511(7) . ?
C18 C20 1.417(7) . ?
C18 C24 1.467(7) . ?
C19 C20 1.401(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.499(7) . ?
C21 C22 1.480(7) . ?
C22 C23 1.406(7) . ?
C22 C28 1.419(7) . ?
C23 C25 1.397(7) . ?
C23 C24 1.495(7) . ?
C25 C26 1.378(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.404(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(7) . ?
C27 C29 1.513(7) . ?
C28 H28 0.9300 . ?
C36 C37 1.505(6) . ?
C37 C38 1.397(7) . ?
C37 C39 1.400(6) . ?
C38 C100 1.400(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.390(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.390(7) . ?
C40 H40 0.9300 . ?
C41 C100 1.402(6) . ?
C41 C96 1.485(7) . ?
C42 C49 1.500(7) . ?
C43 C49 1.377(7) . ?
C43 C45 1.402(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.396(7) . ?
C44 C47 1.398(7) . ?
C44 C46 1.500(7) . ?
C45 C54 1.494(7) 2_665 ?
C46 C52 1.494(8) 2_665 ?
C47 C48 1.380(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.419(7) . ?
C48 H48 0.9300 . ?
C50 C51 1.388(8) . ?
C50 C56 1.398(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.406(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.407(7) . ?
C52 C46 1.494(8) 2_665 ?
C53 C55 1.386(7) . ?
C53 C54 1.507(7) . ?
C54 C45 1.494(7) 2_665 ?
C55 C56 1.410(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.519(7) . ?
C63 C119 1.588(12) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.499(7) . ?
C69 C70 1.393(7) . ?
C69 C74 1.394(6) . ?
C70 C71 1.384(7) . ?
C70 H70 0.9300 . ?
C71 C72 1.395(7) . ?
C71 H71 0.9300 . ?
C72 C73 1.416(7) . ?
C72 C96 1.489(7) 1_655 ?
C73 C74 1.390(7) . ?
C73 C102 1.481(7) . ?
C74 H74 0.9300 . ?
C75 C76 1.386(7) . ?
C75 C80 1.403(6) . ?
C75 H75 0.9300 . ?
C76 C77 1.390(7) . ?
C76 H76 0.9300 . ?
C77 C78 1.390(6) . ?
C77 C82 1.506(7) . ?
C78 C79 1.405(7) . ?
C78 H78 0.9300 . ?
C79 C80 1.406(7) . ?
C79 C81 1.499(6) . ?
C80 C81 1.472(7) 2_755 ?
C81 C80 1.472(7) 2_755 ?
C86 C87 1.503(9) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C96 C72 1.489(7) 1_455 ?
C97 O99 1.245(6) 2_666 ?
C97 O98 1.267(6) 2_666 ?
C100 C102 1.502(7) 1_455 ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C102 C100 1.502(7) 1_655 ?
C104 C105 1.521(10) . ?
C105 H10D 0.9600 . ?
C105 H10E 0.9600 . ?
C105 H10F 0.9600 . ?
C107 C108 1.334(9) . ?
C109 C110 1.34(2) . ?
C109 H109 0.9300 . ?
C110 H110 0.9300 . ?
C111 C112 1.338(10) . ?
C111 H111 0.9300 . ?
C112 H112 0.9300 . ?
C113 C114 1.341(14) . ?
C113 H113 0.9300 . ?
C114 H114 0.9300 . ?
C121 C124 1.348(14) . ?
C121 H121 0.9300 . ?
C124 H124 0.9300 . ?
C125 C125 1.384(15) 2_457 ?

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
O34 Mn1 O34 180.00(7) . 2_656 ?
O34 Mn1 O30 84.33(13) . 2_656 ?
O34 Mn1 O30 95.67(13) 2_656 2_656 ?
O34 Mn1 O30 95.67(13) . . ?
O34 Mn1 O30 84.33(13) 2_656 . ?
O30 Mn1 O30 180.0 2_656 . ?
O34 Mn1 O33 92.04(12) . . ?
O34 Mn1 O33 87.96(13) 2_656 . ?
O30 Mn1 O33 93.00(12) 2_656 . ?
O30 Mn1 O33 87.00(12) . . ?
O34 Mn1 O33 87.96(12) . 2_656 ?
O34 Mn1 O33 92.04(12) 2_656 2_656 ?
O30 Mn1 O33 87.00(12) 2_656 2_656 ?
O30 Mn1 O33 93.00(12) . 2_656 ?
O33 Mn1 O33 180.0 . 2_656 ?
O60 Mn2 O32 166.93(14) . . ?
O60 Mn2 O99 99.75(14) . . ?
O32 Mn2 O99 93.24(13) . . ?
O60 Mn2 O83 88.43(14) . . ?
O32 Mn2 O83 89.74(13) . . ?
O99 Mn2 O83 91.45(13) . . ?
O60 Mn2 O94 88.77(14) . . ?
O32 Mn2 O94 79.53(13) . . ?
O99 Mn2 O94 158.74(13) . . ?
O83 Mn2 O94 108.34(13) . . ?
O60 Mn2 O31 92.02(13) . . ?
O32 Mn2 O31 90.71(12) . . ?
O99 Mn2 O31 84.55(12) . . ?
O83 Mn2 O31 176.00(13) . . ?
O94 Mn2 O31 75.65(12) . . ?
O35 Mn3 O91 97.13(17) . . ?
O35 Mn3 O31 97.03(14) . . ?
O91 Mn3 O31 165.81(15) . . ?
O35 Mn3 O33 102.00(13) . . ?
O91 Mn3 O33 89.73(15) . . ?
O31 Mn3 O33 88.23(12) . . ?
O35 Mn3 O94 148.97(14) . . ?
O91 Mn3 O94 91.14(15) . . ?
O31 Mn3 O94 76.16(12) . . ?
O33 Mn3 O94 107.92(12) . . ?
O35 Mn3 O93 92.86(13) . . ?
O91 Mn3 O93 92.47(15) . . ?
O31 Mn3 O93 85.91(13) . . ?
O33 Mn3 O93 164.59(12) . . ?
O94 Mn3 O93 56.81(12) . . ?
O98 Mn4 O62 102.85(16) . . ?
O98 Mn4 O85 92.20(16) . . ?
O62 Mn4 O85 91.47(16) . . ?
O98 Mn4 O61 93.41(15) . . ?
O62 Mn4 O61 89.77(15) . . ?
O85 Mn4 O61 173.84(16) . . ?
O98 Mn4 O84 160.41(14) . . ?
O62 Mn4 O84 96.53(15) . . ?
O85 Mn4 O84 84.41(15) . . ?
O61 Mn4 O84 89.46(14) . . ?
O98 Mn4 O83 103.05(13) . . ?
O62 Mn4 O83 154.09(14) . . ?
O85 Mn4 O83 87.34(15) . . ?
O61 Mn4 O83 88.91(13) . . ?
O84 Mn4 O83 57.59(12) . . ?
O98 Mn4 C82 132.12(15) . . ?
O62 Mn4 C82 125.01(16) . . ?
O85 Mn4 C82 85.78(16) . . ?
O61 Mn4 C82 88.57(15) . . ?
O84 Mn4 C82 28.50(13) . . ?
O83 Mn4 C82 29.10(13) . . ?
C7 S5 C9 94.8(4) . . ?
C8 S6 C9 94.8(3) . . ?
C110 S11 C10 95.4(7) . . ?
C109 S12 C10 94.8(7) . . ?
C113 S115 C108 93.7(5) . . ?
C114 S116 C108 94.9(5) . . ?
C111 S117 C107 94.5(3) . . ?
C112 S118 C107 94.5(3) . . ?
C124 S120 C125 94.5(5) . . ?
C121 S122 C125 94.1(5) . . ?
C29 O30 Mn1 144.4(3) . . ?
C29 O31 Mn3 122.7(3) . . ?
C29 O31 Mn2 125.8(3) . . ?
Mn3 O31 Mn2 95.50(12) . . ?
C68 O32 Mn2 138.5(3) . . ?
C68 O33 Mn3 112.2(3) . . ?
C68 O33 Mn1 125.8(3) . . ?
Mn3 O33 Mn1 105.97(13) . . ?
C36 O34 Mn1 133.3(3) . . ?
C36 O35 Mn3 131.3(3) . . ?
C57 O60 Mn2 143.0(4) . . ?
C57 O61 Mn4 122.7(3) . . ?
C119 O62 Mn4 138.8(4) . . ?
C82 O83 Mn2 151.2(3) . . ?
C82 O83 Mn4 90.1(3) . . ?
Mn2 O83 Mn4 106.86(14) . . ?
C82 O84 Mn4 91.0(3) . . ?
C86 O85 Mn4 141.3(4) . . ?
C104 O91 Mn3 138.8(5) . . ?
C42 O93 Mn3 89.1(3) . . ?
C42 O94 Mn2 125.6(3) . . ?
C42 O94 Mn3 92.7(3) . . ?
Mn2 O94 Mn3 94.61(12) . . ?
C97 O98 Mn4 125.5(3) 2_666 . ?
C97 O99 Mn2 131.4(3) 2_666 . ?
C119 N65 C66 131.6(9) . . ?
C119 N65 C67 111.9(7) . . ?
C66 N65 C67 116.0(7) . . ?
C86 N90 C89 124.7(6) . . ?
C86 N90 C88 118.4(6) . . ?
C89 N90 C88 116.8(6) . . ?
C104 N106 C64 124.3(8) . . ?
C104 N106 C101 118.3(7) . . ?
C64 N106 C101 117.1(7) . . ?
C8 C7 S5 118.3(7) . . ?
C8 C7 H7 120.9 . . ?
S5 C7 H7 120.9 . . ?
C7 C8 S6 117.8(6) . . ?
C7 C8 H8 121.1 . . ?
S6 C8 H8 121.1 . . ?
C10 C9 S6 122.3(5) . . ?
C10 C9 S5 123.7(5) . . ?
S6 C9 S5 114.0(4) . . ?
C9 C10 S12 123.5(5) . . ?
C9 C10 S11 123.2(6) . . ?
S12 C10 S11 113.3(4) . . ?
C16 C15 C18 120.1(5) . . ?
C16 C15 H15 120.0 . . ?
C18 C15 H15 120.0 . . ?
C15 C16 C17 120.7(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C19 C17 C16 119.5(5) . . ?
C19 C17 C97 121.2(4) . . ?
C16 C17 C97 119.3(5) . . ?
C15 C18 C20 118.8(5) . . ?
C15 C18 C24 119.6(4) . . ?
C20 C18 C24 121.6(5) . . ?
C17 C19 C20 120.1(5) . . ?
C17 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C18 120.7(5) . . ?
C19 C20 C21 118.7(4) . . ?
C18 C20 C21 120.6(4) . . ?
O13 C21 C22 121.5(5) . . ?
O13 C21 C20 121.2(5) . . ?
C22 C21 C20 117.3(4) . . ?
C23 C22 C28 120.4(4) . . ?
C23 C22 C21 121.6(5) . . ?
C28 C22 C21 118.0(4) . . ?
C25 C23 C22 118.5(5) . . ?
C25 C23 C24 120.4(4) . . ?
C22 C23 C24 121.0(5) . . ?
O14 C24 C18 121.8(5) . . ?
O14 C24 C23 120.6(5) . . ?
C18 C24 C23 117.6(4) . . ?
C26 C25 C23 120.8(5) . . ?
C26 C25 H25 119.6 . . ?
C23 C25 H25 119.6 . . ?
C25 C26 C27 120.9(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 C29 120.6(4) . . ?
C26 C27 C29 119.8(4) . . ?
C27 C28 C22 119.7(4) . . ?
C27 C28 H28 120.2 . . ?
C22 C28 H28 120.2 . . ?
O30 C29 O31 125.2(4) . . ?
O30 C29 C27 117.1(4) . . ?
O31 C29 C27 117.7(4) . . ?
O34 C36 O35 126.2(4) . . ?
O34 C36 C37 117.3(4) . . ?
O35 C36 C37 116.4(4) . . ?
C38 C37 C39 120.1(4) . . ?
C38 C37 C36 119.6(4) . . ?
C39 C37 C36 120.4(4) . . ?
C37 C38 C100 119.3(4) . . ?
C37 C38 H38 120.4 . . ?
C100 C38 H38 120.4 . . ?
C40 C39 C37 120.2(5) . . ?
C40 C39 H39 119.9 . . ?
C37 C39 H39 119.9 . . ?
C41 C40 C39 119.9(5) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C100 120.0(4) . . ?
C40 C41 C96 119.6(4) . . ?
C100 C41 C96 120.4(4) . . ?
O93 C42 O94 121.4(4) . . ?
O93 C42 C49 120.7(5) . . ?
O94 C42 C49 117.9(5) . . ?
C49 C43 C45 120.8(5) . . ?
C49 C43 H43 119.6 . . ?
C45 C43 H43 119.6 . . ?
C45 C44 C47 120.8(4) . . ?
C45 C44 C46 121.4(5) . . ?
C47 C44 C46 117.8(5) . . ?
C44 C45 C43 118.9(5) . . ?
C44 C45 C54 121.4(4) . 2_665 ?
C43 C45 C54 119.7(5) . 2_665 ?
O59 C46 C52 121.2(5) . 2_665 ?
O59 C46 C44 121.9(5) . . ?
C52 C46 C44 116.9(5) 2_665 . ?
C48 C47 C44 119.7(5) . . ?
C48 C47 H47 120.1 . . ?
C44 C47 H47 120.1 . . ?
C47 C48 C49 120.0(5) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C43 C49 C48 119.7(5) . . ?
C43 C49 C42 122.1(5) . . ?
C48 C49 C42 118.2(5) . . ?
C51 C50 C56 121.7(5) . . ?
C51 C50 H50 119.2 . . ?
C56 C50 H50 119.2 . . ?
C50 C51 C52 119.1(5) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C51 C52 C53 119.9(5) . . ?
C51 C52 C46 118.3(5) . 2_665 ?
C53 C52 C46 121.9(5) . 2_665 ?
C55 C53 C52 120.1(4) . . ?
C55 C53 C54 119.6(5) . . ?
C52 C53 C54 120.3(5) . . ?
O58 C54 C45 121.0(5) . 2_665 ?
O58 C54 C53 121.6(5) . . ?
C45 C54 C53 117.4(5) 2_665 . ?
C53 C55 C56 120.5(5) . . ?
C53 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C50 C56 C55 118.6(5) . . ?
C50 C56 C57 119.3(4) . . ?
C55 C56 C57 122.1(5) . . ?
O61 C57 O60 127.3(5) . . ?
O61 C57 C56 118.3(4) . . ?
O60 C57 C56 114.4(5) . . ?
C119 C63 H63A 109.5 . . ?
C119 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C119 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N106 C64 H64A 109.5 . . ?
N106 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N106 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N65 C66 H66A 109.5 . . ?
N65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N65 C67 H67A 109.5 . . ?
N65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O32 C68 O33 124.6(4) . . ?
O32 C68 C69 116.6(4) . . ?
O33 C68 C69 118.8(4) . . ?
C70 C69 C74 119.0(4) . . ?
C70 C69 C68 120.5(4) . . ?
C74 C69 C68 120.4(4) . . ?
C71 C70 C69 121.1(5) . . ?
C71 C70 H70 119.4 . . ?
C69 C70 H70 119.4 . . ?
C70 C71 C72 119.9(5) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C71 C72 C73 119.3(5) . . ?
C71 C72 C96 120.0(4) . 1_655 ?
C73 C72 C96 120.6(4) . 1_655 ?
C74 C73 C72 119.6(4) . . ?
C74 C73 C102 119.3(4) . . ?
C72 C73 C102 121.0(4) . . ?
C73 C74 C69 120.5(4) . . ?
C73 C74 H74 119.7 . . ?
C69 C74 H74 119.7 . . ?
C76 C75 C80 120.6(5) . . ?
C76 C75 H75 119.7 . . ?
C80 C75 H75 119.7 . . ?
C75 C76 C77 120.3(4) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C76 C77 C78 120.1(5) . . ?
C76 C77 C82 122.0(4) . . ?
C78 C77 C82 118.0(5) . . ?
C77 C78 C79 120.0(5) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 C80 120.1(4) . . ?
C78 C79 C81 118.4(5) . . ?
C80 C79 C81 121.6(4) . . ?
C75 C80 C79 118.9(5) . . ?
C75 C80 C81 119.6(5) . 2_755 ?
C79 C80 C81 121.5(4) . 2_755 ?
O92 C81 C80 121.8(4) . 2_755 ?
O92 C81 C79 121.3(5) . . ?
C80 C81 C79 116.9(4) 2_755 . ?
O84 C82 O83 121.4(5) . . ?
O84 C82 C77 120.8(4) . . ?
O83 C82 C77 117.8(5) . . ?
O84 C82 Mn4 60.5(3) . . ?
O83 C82 Mn4 60.8(3) . . ?
C77 C82 Mn4 176.6(4) . . ?
O85 C86 N90 121.8(6) . . ?
O85 C86 C87 119.9(6) . . ?
N90 C86 C87 118.3(6) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N90 C88 H88A 109.5 . . ?
N90 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N90 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N90 C89 H89A 109.5 . . ?
N90 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
N90 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O95 C96 C41 121.3(5) . . ?
O95 C96 C72 120.4(5) . 1_455 ?
C41 C96 C72 118.3(4) . 1_455 ?
O99 C97 O98 126.9(5) 2_666 2_666 ?
O99 C97 C17 117.4(4) 2_666 . ?
O98 C97 C17 115.7(5) 2_666 . ?
C38 C100 C41 120.3(4) . . ?
C38 C100 C102 118.3(4) . 1_455 ?
C41 C100 C102 121.4(4) . 1_455 ?
N106 C101 H10A 109.5 . . ?
N106 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
N106 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O103 C102 C73 121.6(4) . . ?
O103 C102 C100 121.1(4) . 1_655 ?
C73 C102 C100 117.4(4) . 1_655 ?
O91 C104 N106 121.4(7) . . ?
O91 C104 C105 120.5(6) . . ?
N106 C104 C105 118.1(7) . . ?
C104 C105 H10D 109.5 . . ?
C104 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C104 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C108 C107 S117 122.9(5) . . ?
C108 C107 S118 122.9(5) . . ?
S117 C107 S118 114.0(4) . . ?
C107 C108 S116 122.8(5) . . ?
C107 C108 S115 123.3(5) . . ?
S116 C108 S115 113.7(4) . . ?
C110 C109 S12 117.5(11) . . ?
C110 C109 H109 121.2 . . ?
S12 C109 H109 121.2 . . ?
C109 C110 S11 119.0(11) . . ?
C109 C110 H110 120.5 . . ?
S11 C110 H110 120.5 . . ?
C112 C111 S117 117.9(6) . . ?
C112 C111 H111 121.1 . . ?
S117 C111 H111 121.1 . . ?
C111 C112 S118 117.8(5) . . ?
C111 C112 H112 121.1 . . ?
S118 C112 H112 121.1 . . ?
C114 C113 S115 118.7(7) . . ?
C114 C113 H113 120.6 . . ?
S115 C113 H113 120.6 . . ?
C113 C114 S116 117.0(8) . . ?
C113 C114 H114 121.5 . . ?
S116 C114 H114 121.5 . . ?
N65 C119 O62 128.5(10) . . ?
N65 C119 C63 111.5(8) . . ?
O62 C119 C63 120.0(9) . . ?
C124 C121 S122 117.9(9) . . ?
C124 C121 H121 121.0 . . ?
S122 C121 H121 121.0 . . ?
C121 C124 S120 118.1(9) . . ?
C121 C124 H124 121.0 . . ?
S120 C124 H124 121.0 . . ?
C125 C125 S122 122.6(8) 2_457 . ?
C125 C125 S120 122.2(8) 2_457 . ?
S122 C125 S120 115.2(4) . . ?

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
O34 Mn1 O30 C29 -87.8(6) . . . . ?
O34 Mn1 O30 C29 92.2(6) 2_656 . . . ?
O30 Mn1 O30 C29 -8.1(17) 2_656 . . . ?
O33 Mn1 O30 C29 4.0(5) . . . . ?
O33 Mn1 O30 C29 -176.0(5) 2_656 . . . ?
O35 Mn3 O31 C29 40.0(4) . . . . ?
O91 Mn3 O31 C29 -143.7(6) . . . . ?
O33 Mn3 O31 C29 -61.8(3) . . . . ?
O94 Mn3 O31 C29 -170.8(4) . . . . ?
O93 Mn3 O31 C29 132.4(3) . . . . ?
O35 Mn3 O31 Mn2 179.47(13) . . . . ?
O91 Mn3 O31 Mn2 -4.3(6) . . . . ?
O33 Mn3 O31 Mn2 77.60(12) . . . . ?
O94 Mn3 O31 Mn2 -31.35(11) . . . . ?
O93 Mn3 O31 Mn2 -88.15(13) . . . . ?
O60 Mn2 O31 C29 -102.1(4) . . . . ?
O32 Mn2 O31 C29 90.7(4) . . . . ?
O99 Mn2 O31 C29 -2.5(4) . . . . ?
O83 Mn2 O31 C29 -6(2) . . . . ?
O94 Mn2 O31 C29 169.7(4) . . . . ?
O60 Mn2 O31 Mn3 120.30(14) . . . . ?
O32 Mn2 O31 Mn3 -46.91(13) . . . . ?
O99 Mn2 O31 Mn3 -140.09(13) . . . . ?
O83 Mn2 O31 Mn3 -143.2(18) . . . . ?
O94 Mn2 O31 Mn3 32.09(12) . . . . ?
O60 Mn2 O32 C68 -117.3(7) . . . . ?
O99 Mn2 O32 C68 69.3(5) . . . . ?
O83 Mn2 O32 C68 160.8(5) . . . . ?
O94 Mn2 O32 C68 -90.5(5) . . . . ?
O31 Mn2 O32 C68 -15.3(5) . . . . ?
O35 Mn3 O33 C68 -170.3(3) . . . . ?
O91 Mn3 O33 C68 92.5(3) . . . . ?
O31 Mn3 O33 C68 -73.5(3) . . . . ?
O94 Mn3 O33 C68 1.4(3) . . . . ?
O93 Mn3 O33 C68 -5.8(7) . . . . ?
O35 Mn3 O33 Mn1 -29.59(17) . . . . ?
O91 Mn3 O33 Mn1 -126.82(16) . . . . ?
O31 Mn3 O33 Mn1 67.22(13) . . . . ?
O94 Mn3 O33 Mn1 142.07(13) . . . . ?
O93 Mn3 O33 Mn1 134.9(5) . . . . ?
O34 Mn1 O33 C68 -178.9(4) . . . . ?
O34 Mn1 O33 C68 1.1(4) 2_656 . . . ?
O30 Mn1 O33 C68 -94.5(4) 2_656 . . . ?
O30 Mn1 O33 C68 85.5(4) . . . . ?
O33 Mn1 O33 C68 -46.1(8) 2_656 . . . ?
O34 Mn1 O33 Mn3 47.45(15) . . . . ?
O34 Mn1 O33 Mn3 -132.55(15) 2_656 . . . ?
O30 Mn1 O33 Mn3 131.88(14) 2_656 . . . ?
O30 Mn1 O33 Mn3 -48.12(14) . . . . ?
O33 Mn1 O33 Mn3 -179.82(19) 2_656 . . . ?
O34 Mn1 O34 C36 -26(7) 2_656 . . . ?
O30 Mn1 O34 C36 -147.6(5) 2_656 . . . ?
O30 Mn1 O34 C36 32.4(5) . . . . ?
O33 Mn1 O34 C36 -54.8(5) . . . . ?
O33 Mn1 O34 C36 125.2(5) 2_656 . . . ?
O91 Mn3 O35 C36 78.9(5) . . . . ?
O31 Mn3 O35 C36 -102.0(5) . . . . ?
O33 Mn3 O35 C36 -12.4(5) . . . . ?
O94 Mn3 O35 C36 -176.8(4) . . . . ?
O93 Mn3 O35 C36 171.7(5) . . . . ?
O32 Mn2 O60 C57 -97.1(8) . . . . ?
O99 Mn2 O60 C57 76.2(6) . . . . ?
O83 Mn2 O60 C57 -15.0(6) . . . . ?
O94 Mn2 O60 C57 -123.4(6) . . . . ?
O31 Mn2 O60 C57 161.0(6) . . . . ?
O98 Mn4 O61 C57 -52.1(4) . . . . ?
O62 Mn4 O61 C57 -154.9(4) . . . . ?
O85 Mn4 O61 C57 103.5(14) . . . . ?
O84 Mn4 O61 C57 108.5(4) . . . . ?
O83 Mn4 O61 C57 51.0(4) . . . . ?
C82 Mn4 O61 C57 80.1(4) . . . . ?
O98 Mn4 O62 C119 -146.2(9) . . . . ?
O85 Mn4 O62 C119 121.3(9) . . . . ?
O61 Mn4 O62 C119 -52.7(9) . . . . ?
O84 Mn4 O62 C119 36.7(9) . . . . ?
O83 Mn4 O62 C119 34.3(10) . . . . ?
C82 Mn4 O62 C119 35.4(9) . . . . ?
O60 Mn2 O83 C82 -71.2(7) . . . . ?
O32 Mn2 O83 C82 95.9(7) . . . . ?
O99 Mn2 O83 C82 -170.9(7) . . . . ?
O94 Mn2 O83 C82 17.0(7) . . . . ?
O31 Mn2 O83 C82 -167.8(16) . . . . ?
O60 Mn2 O83 Mn4 52.36(16) . . . . ?
O32 Mn2 O83 Mn4 -140.59(15) . . . . ?
O99 Mn2 O83 Mn4 -47.36(16) . . . . ?
O94 Mn2 O83 Mn4 140.54(13) . . . . ?
O31 Mn2 O83 Mn4 -44.2(19) . . . . ?
O98 Mn4 O83 C82 -177.7(3) . . . . ?
O62 Mn4 O83 C82 1.8(5) . . . . ?
O85 Mn4 O83 C82 -86.1(3) . . . . ?
O61 Mn4 O83 C82 89.0(3) . . . . ?
O84 Mn4 O83 C82 -1.0(3) . . . . ?
O98 Mn4 O83 Mn2 25.95(19) . . . . ?
O62 Mn4 O83 Mn2 -154.5(3) . . . . ?
O85 Mn4 O83 Mn2 117.59(17) . . . . ?
O61 Mn4 O83 Mn2 -67.29(16) . . . . ?
O84 Mn4 O83 Mn2 -157.3(2) . . . . ?
C82 Mn4 O83 Mn2 -156.3(4) . . . . ?
O98 Mn4 O84 C82 10.7(6) . . . . ?
O62 Mn4 O84 C82 -177.7(3) . . . . ?
O85 Mn4 O84 C82 91.5(3) . . . . ?
O61 Mn4 O84 C82 -88.0(3) . . . . ?
O83 Mn4 O84 C82 1.1(3) . . . . ?
O98 Mn4 O85 C86 -82.5(7) . . . . ?
O62 Mn4 O85 C86 20.4(7) . . . . ?
O61 Mn4 O85 C86 121.9(13) . . . . ?
O84 Mn4 O85 C86 116.8(7) . . . . ?
O83 Mn4 O85 C86 174.5(7) . . . . ?
C82 Mn4 O85 C86 145.4(7) . . . . ?
O35 Mn3 O91 C104 58.0(7) . . . . ?
O31 Mn3 O91 C104 -118.3(8) . . . . ?
O33 Mn3 O91 C104 160.1(7) . . . . ?
O94 Mn3 O91 C104 -92.0(7) . . . . ?
O93 Mn3 O91 C104 -35.2(7) . . . . ?
O35 Mn3 O93 C42 172.9(3) . . . . ?
O91 Mn3 O93 C42 -89.9(3) . . . . ?
O31 Mn3 O93 C42 76.0(3) . . . . ?
O33 Mn3 O93 C42 8.1(7) . . . . ?
O94 Mn3 O93 C42 -0.1(3) . . . . ?
O60 Mn2 O94 C42 -26.7(4) . . . . ?
O32 Mn2 O94 C42 159.2(4) . . . . ?
O99 Mn2 O94 C42 87.6(5) . . . . ?
O83 Mn2 O94 C42 -114.6(4) . . . . ?
O31 Mn2 O94 C42 65.7(4) . . . . ?
O60 Mn2 O94 Mn3 -123.33(13) . . . . ?
O32 Mn2 O94 Mn3 62.53(12) . . . . ?
O99 Mn2 O94 Mn3 -9.0(4) . . . . ?
O83 Mn2 O94 Mn3 148.73(13) . . . . ?
O31 Mn2 O94 Mn3 -30.92(11) . . . . ?
O35 Mn3 O94 C42 -13.6(4) . . . . ?
O91 Mn3 O94 C42 92.3(3) . . . . ?
O31 Mn3 O94 C42 -94.1(3) . . . . ?
O33 Mn3 O94 C42 -177.6(3) . . . . ?
O93 Mn3 O94 C42 0.1(3) . . . . ?
O35 Mn3 O94 Mn2 112.4(3) . . . . ?
O91 Mn3 O94 Mn2 -141.67(15) . . . . ?
O31 Mn3 O94 Mn2 31.92(12) . . . . ?
O33 Mn3 O94 Mn2 -51.59(15) . . . . ?
O93 Mn3 O94 Mn2 126.13(18) . . . . ?
O62 Mn4 O98 C97 -162.0(4) . . . 2_666 ?
O85 Mn4 O98 C97 -70.0(4) . . . 2_666 ?
O61 Mn4 O98 C97 107.5(4) . . . 2_666 ?
O84 Mn4 O98 C97 9.4(7) . . . 2_666 ?
O83 Mn4 O98 C97 17.8(4) . . . 2_666 ?
C82 Mn4 O98 C97 16.3(5) . . . 2_666 ?
O60 Mn2 O99 C97 -21.2(4) . . . 2_666 ?
O32 Mn2 O99 C97 157.3(4) . . . 2_666 ?
O83 Mn2 O99 C97 67.5(4) . . . 2_666 ?
O94 Mn2 O99 C97 -133.6(5) . . . 2_666 ?
O31 Mn2 O99 C97 -112.3(4) . . . 2_666 ?
C9 S5 C7 C8 4.0(7) . . . . ?
S5 C7 C8 S6 -1.1(9) . . . . ?
C9 S6 C8 C7 -2.5(7) . . . . ?
C8 S6 C9 C10 -177.7(6) . . . . ?
C8 S6 C9 S5 5.0(4) . . . . ?
C7 S5 C9 C10 177.3(6) . . . . ?
C7 S5 C9 S6 -5.5(4) . . . . ?
S6 C9 C10 S12 -179.2(4) . . . . ?
S5 C9 C10 S12 -2.3(9) . . . . ?
S6 C9 C10 S11 -2.1(9) . . . . ?
S5 C9 C10 S11 174.8(4) . . . . ?
C109 S12 C10 C9 178.8(8) . . . . ?
C109 S12 C10 S11 1.4(7) . . . . ?
C110 S11 C10 C9 -178.7(8) . . . . ?
C110 S11 C10 S12 -1.3(7) . . . . ?
C18 C15 C16 C17 -3.3(8) . . . . ?
C15 C16 C17 C19 3.4(8) . . . . ?
C15 C16 C17 C97 -177.2(5) . . . . ?
C16 C15 C18 C20 0.3(8) . . . . ?
C16 C15 C18 C24 179.3(5) . . . . ?
C16 C17 C19 C20 -0.4(7) . . . . ?
C97 C17 C19 C20 -179.8(4) . . . . ?
C17 C19 C20 C18 -2.7(7) . . . . ?
C17 C19 C20 C21 176.6(4) . . . . ?
C15 C18 C20 C19 2.7(7) . . . . ?
C24 C18 C20 C19 -176.3(5) . . . . ?
C15 C18 C20 C21 -176.5(5) . . . . ?
C24 C18 C20 C21 4.5(7) . . . . ?
C19 C20 C21 O13 0.1(8) . . . . ?
C18 C20 C21 O13 179.4(5) . . . . ?
C19 C20 C21 C22 -179.5(4) . . . . ?
C18 C20 C21 C22 -0.2(7) . . . . ?
O13 C21 C22 C23 176.6(5) . . . . ?
C20 C21 C22 C23 -3.8(7) . . . . ?
O13 C21 C22 C28 -5.9(8) . . . . ?
C20 C21 C22 C28 173.7(4) . . . . ?
C28 C22 C23 C25 4.7(7) . . . . ?
C21 C22 C23 C25 -177.8(5) . . . . ?
C28 C22 C23 C24 -173.8(4) . . . . ?
C21 C22 C23 C24 3.6(7) . . . . ?
C15 C18 C24 O14 -0.9(8) . . . . ?
C20 C18 C24 O14 178.2(5) . . . . ?
C15 C18 C24 C23 176.3(5) . . . . ?
C20 C18 C24 C23 -4.6(7) . . . . ?
C25 C23 C24 O14 -0.7(8) . . . . ?
C22 C23 C24 O14 177.8(5) . . . . ?
C25 C23 C24 C18 -177.9(5) . . . . ?
C22 C23 C24 C18 0.6(7) . . . . ?
C22 C23 C25 C26 -3.2(8) . . . . ?
C24 C23 C25 C26 175.3(5) . . . . ?
C23 C25 C26 C27 -0.2(8) . . . . ?
C25 C26 C27 C28 2.1(8) . . . . ?
C25 C26 C27 C29 -174.7(5) . . . . ?
C26 C27 C28 C22 -0.5(7) . . . . ?
C29 C27 C28 C22 176.2(4) . . . . ?
C23 C22 C28 C27 -2.9(7) . . . . ?
C21 C22 C28 C27 179.6(5) . . . . ?
Mn1 O30 C29 O31 12.7(9) . . . . ?
Mn1 O30 C29 C27 -169.1(4) . . . . ?
Mn3 O31 C29 O30 24.0(6) . . . . ?
Mn2 O31 C29 O30 -103.1(5) . . . . ?
Mn3 O31 C29 C27 -154.2(3) . . . . ?
Mn2 O31 C29 C27 78.7(5) . . . . ?
C28 C27 C29 O30 2.2(7) . . . . ?
C26 C27 C29 O30 178.9(4) . . . . ?
C28 C27 C29 O31 -179.5(4) . . . . ?
C26 C27 C29 O31 -2.7(7) . . . . ?
Mn1 O34 C36 O35 17.0(8) . . . . ?
Mn1 O34 C36 C37 -164.8(3) . . . . ?
Mn3 O35 C36 O34 27.1(8) . . . . ?
Mn3 O35 C36 C37 -151.2(3) . . . . ?
O34 C36 C37 C38 177.9(5) . . . . ?
O35 C36 C37 C38 -3.7(7) . . . . ?
O34 C36 C37 C39 -2.3(7) . . . . ?
O35 C36 C37 C39 176.2(5) . . . . ?
C39 C37 C38 C100 -3.2(7) . . . . ?
C36 C37 C38 C100 176.6(4) . . . . ?
C38 C37 C39 C40 5.5(8) . . . . ?
C36 C37 C39 C40 -174.3(5) . . . . ?
C37 C39 C40 C41 -3.5(8) . . . . ?
C39 C40 C41 C100 -0.7(8) . . . . ?
C39 C40 C41 C96 178.7(5) . . . . ?
Mn3 O93 C42 O94 0.2(5) . . . . ?
Mn3 O93 C42 C49 -179.2(4) . . . . ?
Mn2 O94 C42 O93 -97.8(5) . . . . ?
Mn3 O94 C42 O93 -0.2(5) . . . . ?
Mn2 O94 C42 C49 81.6(5) . . . . ?
Mn3 O94 C42 C49 179.2(4) . . . . ?
C47 C44 C45 C43 3.3(8) . . . . ?
C46 C44 C45 C43 -175.4(5) . . . . ?
C47 C44 C45 C54 -177.3(5) . . . 2_665 ?
C46 C44 C45 C54 4.1(8) . . . 2_665 ?
C49 C43 C45 C44 -0.3(8) . . . . ?
C49 C43 C45 C54 -179.8(5) . . . 2_665 ?
C45 C44 C46 O59 -177.6(6) . . . . ?
C47 C44 C46 O59 3.7(9) . . . . ?
C45 C44 C46 C52 3.6(8) . . . 2_665 ?
C47 C44 C46 C52 -175.1(5) . . . 2_665 ?
C45 C44 C47 C48 -3.2(8) . . . . ?
C46 C44 C47 C48 175.4(5) . . . . ?
C44 C47 C48 C49 0.3(8) . . . . ?
C45 C43 C49 C48 -2.5(8) . . . . ?
C45 C43 C49 C42 175.6(5) . . . . ?
C47 C48 C49 C43 2.6(8) . . . . ?
C47 C48 C49 C42 -175.6(5) . . . . ?
O93 C42 C49 C43 11.0(8) . . . . ?
O94 C42 C49 C43 -168.4(5) . . . . ?
O93 C42 C49 C48 -170.9(5) . . . . ?
O94 C42 C49 C48 9.7(7) . . . . ?
C56 C50 C51 C52 3.1(8) . . . . ?
C50 C51 C52 C53 0.3(8) . . . . ?
C50 C51 C52 C46 -179.5(5) . . . 2_665 ?
C51 C52 C53 C55 -3.9(8) . . . . ?
C46 C52 C53 C55 175.9(5) 2_665 . . . ?
C51 C52 C53 C54 175.9(5) . . . . ?
C46 C52 C53 C54 -4.4(8) 2_665 . . . ?
C55 C53 C54 O58 -2.0(9) . . . . ?
C52 C53 C54 O58 178.2(6) . . . . ?
C55 C53 C54 C45 176.4(5) . . . 2_665 ?
C52 C53 C54 C45 -3.4(8) . . . 2_665 ?
C52 C53 C55 C56 4.1(8) . . . . ?
C54 C53 C55 C56 -175.6(5) . . . . ?
C51 C50 C56 C55 -2.9(8) . . . . ?
C51 C50 C56 C57 175.2(5) . . . . ?
C53 C55 C56 C50 -0.8(8) . . . . ?
C53 C55 C56 C57 -178.9(5) . . . . ?
Mn4 O61 C57 O60 -16.5(7) . . . . ?
Mn4 O61 C57 C56 162.1(3) . . . . ?
Mn2 O60 C57 O61 -8.3(9) . . . . ?
Mn2 O60 C57 C56 173.0(4) . . . . ?
C50 C56 C57 O61 -164.2(5) . . . . ?
C55 C56 C57 O61 13.8(7) . . . . ?
C50 C56 C57 O60 14.6(7) . . . . ?
C55 C56 C57 O60 -167.3(5) . . . . ?
Mn2 O32 C68 O33 37.0(8) . . . . ?
Mn2 O32 C68 C69 -141.1(4) . . . . ?
Mn3 O33 C68 O32 17.0(6) . . . . ?
Mn1 O33 C68 O32 -114.4(5) . . . . ?
Mn3 O33 C68 C69 -165.0(3) . . . . ?
Mn1 O33 C68 C69 63.7(5) . . . . ?
O32 C68 C69 C70 -174.6(5) . . . . ?
O33 C68 C69 C70 7.2(7) . . . . ?
O32 C68 C69 C74 9.3(7) . . . . ?
O33 C68 C69 C74 -168.9(4) . . . . ?
C74 C69 C70 C71 6.4(8) . . . . ?
C68 C69 C70 C71 -169.7(5) . . . . ?
C69 C70 C71 C72 -0.9(8) . . . . ?
C70 C71 C72 C73 -5.0(8) . . . . ?
C70 C71 C72 C96 171.7(5) . . . 1_655 ?
C71 C72 C73 C74 5.3(8) . . . . ?
C96 C72 C73 C74 -171.4(5) 1_655 . . . ?
C71 C72 C73 C102 -178.1(5) . . . . ?
C96 C72 C73 C102 5.2(8) 1_655 . . . ?
C72 C73 C74 C69 0.2(7) . . . . ?
C102 C73 C74 C69 -176.4(5) . . . . ?
C70 C69 C74 C73 -6.0(7) . . . . ?
C68 C69 C74 C73 170.2(4) . . . . ?
C80 C75 C76 C77 -0.2(8) . . . . ?
C75 C76 C77 C78 -1.7(8) . . . . ?
C75 C76 C77 C82 178.2(5) . . . . ?
C76 C77 C78 C79 2.1(8) . . . . ?
C82 C77 C78 C79 -177.8(5) . . . . ?
C77 C78 C79 C80 -0.6(8) . . . . ?
C77 C78 C79 C81 179.9(5) . . . . ?
C76 C75 C80 C79 1.6(8) . . . . ?
C76 C75 C80 C81 -178.8(5) . . . 2_755 ?
C78 C79 C80 C75 -1.2(8) . . . . ?
C81 C79 C80 C75 178.3(5) . . . . ?
C78 C79 C80 C81 179.2(5) . . . 2_755 ?
C81 C79 C80 C81 -1.3(9) . . . 2_755 ?
C78 C79 C81 O92 1.8(8) . . . . ?
C80 C79 C81 O92 -177.7(5) . . . . ?
C78 C79 C81 C80 -179.2(5) . . . 2_755 ?
C80 C79 C81 C80 1.3(8) . . . 2_755 ?
Mn4 O84 C82 O83 -1.9(5) . . . . ?
Mn4 O84 C82 C77 176.4(4) . . . . ?
Mn2 O83 C82 O84 129.0(6) . . . . ?
Mn4 O83 C82 O84 1.9(5) . . . . ?
Mn2 O83 C82 C77 -49.3(9) . . . . ?
Mn4 O83 C82 C77 -176.5(4) . . . . ?
Mn2 O83 C82 Mn4 127.1(7) . . . . ?
C76 C77 C82 O84 174.2(5) . . . . ?
C78 C77 C82 O84 -6.0(8) . . . . ?
C76 C77 C82 O83 -7.5(8) . . . . ?
C78 C77 C82 O83 172.4(5) . . . . ?
C76 C77 C82 Mn4 -73(6) . . . . ?
C78 C77 C82 Mn4 107(6) . . . . ?
O98 Mn4 C82 O84 -175.2(3) . . . . ?
O62 Mn4 C82 O84 2.8(4) . . . . ?
O85 Mn4 C82 O84 -86.0(3) . . . . ?
O61 Mn4 C82 O84 91.5(3) . . . . ?
O83 Mn4 C82 O84 -178.1(5) . . . . ?
O98 Mn4 C82 O83 3.0(4) . . . . ?
O62 Mn4 C82 O83 -179.0(3) . . . . ?
O85 Mn4 C82 O83 92.1(3) . . . . ?
O61 Mn4 C82 O83 -90.3(3) . . . . ?
O84 Mn4 C82 O83 178.1(5) . . . . ?
O98 Mn4 C82 C77 70(6) . . . . ?
O62 Mn4 C82 C77 -112(6) . . . . ?
O85 Mn4 C82 C77 159(6) . . . . ?
O61 Mn4 C82 C77 -23(6) . . . . ?
O84 Mn4 C82 C77 -115(6) . . . . ?
O83 Mn4 C82 C77 67(6) . . . . ?
Mn4 O85 C86 N90 -133.5(6) . . . . ?
Mn4 O85 C86 C87 46.0(9) . . . . ?
C89 N90 C86 O85 179.5(6) . . . . ?
C88 N90 C86 O85 0.9(9) . . . . ?
C89 N90 C86 C87 0.0(9) . . . . ?
C88 N90 C86 C87 -178.6(6) . . . . ?
C40 C41 C96 O95 -7.3(8) . . . . ?
C100 C41 C96 O95 172.0(5) . . . . ?
C40 C41 C96 C72 170.7(5) . . . 1_455 ?
C100 C41 C96 C72 -9.9(8) . . . 1_455 ?
C19 C17 C97 O99 166.3(5) . . . 2_666 ?
C16 C17 C97 O99 -13.1(7) . . . 2_666 ?
C19 C17 C97 O98 -12.7(7) . . . 2_666 ?
C16 C17 C97 O98 167.9(5) . . . 2_666 ?
C37 C38 C100 C41 -1.0(7) . . . . ?
C37 C38 C100 C102 176.3(5) . . . 1_455 ?
C40 C41 C100 C38 3.0(8) . . . . ?
C96 C41 C100 C38 -176.4(5) . . . . ?
C40 C41 C100 C102 -174.2(5) . . . 1_455 ?
C96 C41 C100 C102 6.4(8) . . . 1_455 ?
C74 C73 C102 O103 -11.1(8) . . . . ?
C72 C73 C102 O103 172.3(5) . . . . ?
C74 C73 C102 C100 167.8(4) . . . 1_655 ?
C72 C73 C102 C100 -8.7(7) . . . 1_655 ?
Mn3 O91 C104 N106 166.1(5) . . . . ?
Mn3 O91 C104 C105 -11.5(11) . . . . ?
C64 N106 C104 O91 -178.5(7) . . . . ?
C101 N106 C104 O91 6.8(11) . . . . ?
C64 N106 C104 C105 -0.9(11) . . . . ?
C101 N106 C104 C105 -175.6(7) . . . . ?
C111 S117 C107 C108 -165.0(6) . . . . ?
C111 S117 C107 S118 11.3(4) . . . . ?
C112 S118 C107 C108 165.3(6) . . . . ?
C112 S118 C107 S117 -11.0(4) . . . . ?
S117 C107 C108 S116 -0.5(8) . . . . ?
S118 C107 C108 S116 -176.4(3) . . . . ?
S117 C107 C108 S115 175.3(3) . . . . ?
S118 C107 C108 S115 -0.7(8) . . . . ?
C114 S116 C108 C107 163.2(6) . . . . ?
C114 S116 C108 S115 -13.0(4) . . . . ?
C113 S115 C108 C107 -162.7(6) . . . . ?
C113 S115 C108 S116 13.5(5) . . . . ?
C10 S12 C109 C110 -1.1(17) . . . . ?
S12 C109 C110 S11 0(2) . . . . ?
C10 S11 C110 C109 0.6(18) . . . . ?
C107 S117 C111 C112 -7.4(6) . . . . ?
S117 C111 C112 S118 0.8(8) . . . . ?
C107 S118 C112 C111 6.3(6) . . . . ?
C108 S115 C113 C114 -9.3(8) . . . . ?
S115 C113 C114 S116 1.6(11) . . . . ?
C108 S116 C114 C113 7.0(8) . . . . ?
C66 N65 C119 O62 -170.4(7) . . . . ?
C67 N65 C119 O62 1.6(11) . . . . ?
C66 N65 C119 C63 8.8(11) . . . . ?
C67 N65 C119 C63 -179.2(6) . . . . ?
Mn4 O62 C119 N65 -93.8(10) . . . . ?
Mn4 O62 C119 C63 87.0(10) . . . . ?
C125 S122 C121 C124 -2.4(9) . . . . ?
S122 C121 C124 S120 0.3(12) . . . . ?
C125 S120 C124 C121 2.0(9) . . . . ?
C121 S122 C125 C125 -175.9(10) . . . 2_457 ?
C121 S122 C125 S120 3.7(6) . . . . ?
C124 S120 C125 C125 176.0(10) . . . 2_457 ?
C124 S120 C125 S122 -3.6(6) . . . . ?

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

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

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

data_Template
_database_code_depnum_ccdc_archive 'CCDC 1812409'
_audit_update_record             
;
2017-12-19 deposited with the CCDC.
2018-02-14 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C100 H17.5 Mn3.5 N10 O24'
_chemical_formula_moiety         'C100 H17.5 Mn3.5 N10 O24'
_chemical_formula_weight         1952.71
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.6390
_cell_length_b                   16.7430
_cell_length_c                   20.5510
_cell_angle_alpha                100.9130
_cell_angle_beta                 106.7800
_cell_angle_gamma                100.1190
_cell_volume                     4591.0276
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2223.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.75000
_diffrn_measurement_device_type  'synchrotron radiation'
_diffrn_reflns_number            88344
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_theta_max         32.247
_diffrn_reflns_theta_min         1.129
_diffrn_reflns_theta_full        26.744
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             23143
_reflns_number_gt                16467
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0883
_refine_ls_wR_factor_ref         0.2772
_refine_ls_wR_factor_gt          0.2574
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         23143
_refine_ls_number_parameters     1215
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1802P)²+2.4223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.055
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
MN1 Mn 0.500000 1.000000 0.500000 0.04001(18) Uani 1 2 d S . P . .
MN2 Mn 0.35226(3) 0.92837(3) 0.32198(3) 0.03798(14) Uani 1 1 d . . . . .
MN3 Mn 0.45183(4) 0.77751(3) 0.26617(3) 0.04003(14) Uani 1 1 d . . . . .
MN4 Mn 0.51851(5) 0.61434(4) 0.16164(3) 0.05141(17) Uani 1 1 d . . . . .
O1 O 0.2112(2) 0.8597(2) 0.22739(15) 0.0608(8) Uani 1 1 d . . . . .
O2 O 0.35549(17) 0.85298(17) 0.21843(13) 0.0460(6) Uani 1 1 d . . . . .
O3 O -0.0790(2) 0.6354(2) 0.05230(14) 0.0561(7) Uani 1 1 d . . . . .
O4 O 0.1442(2) 0.5698(3) -0.10837(18) 0.0762(10) Uani 1 1 d . . . . .
O5 O 0.5256(2) 0.75717(17) 0.18938(13) 0.0480(6) Uani 1 1 d . . . . .
O6 O 0.5490(4) 1.1430(2) 0.10110(17) 0.0861(13) Uani 1 1 d . . . . .
O7 O 0.5133(2) 0.69672(18) 0.08162(15) 0.0568(7) Uani 1 1 d . . . . .
O8 O -0.44538(17) 0.89702(16) 0.31921(12) 0.0427(5) Uani 1 1 d . . . . .
O9 O -0.49153(15) 0.98854(15) 0.38926(12) 0.0394(5) Uani 1 1 d . . . . .
O10 O 0.36990(17) 1.04017(19) 0.47453(15) 0.0540(7) Uani 1 1 d . . . . .
O11 O 0.25952(18) 0.9496(2) 0.37869(15) 0.0557(7) Uani 1 1 d . . . . .
O12 O -0.3343(2) 0.32923(18) -0.20890(14) 0.0563(7) Uani 1 1 d . . . . .
O13 O -0.3631(2) 0.4165(2) -0.12401(15) 0.0605(7) Uani 1 1 d . . . . .
O14 O 0.6734(3) 0.6421(3) 0.1866(3) 0.0933(13) Uani 1 1 d . . . . .
O15 O 0.5046(6) 0.4983(3) 0.0929(3) 0.143(3) Uani 1 1 d . . . . .
O16 O 0.4753(3) 0.4142(2) 0.74075(16) 0.0744(10) Uani 1 1 d . . . . .
O17 O 0.2691(3) 0.4050(2) 0.36872(17) 0.0830(12) Uani 1 1 d . . . . .
O18 O 0.4679(3) 0.6450(2) 0.60720(16) 0.0813(11) Uani 1 1 d . . . . .
O19 O 0.38096(18) 0.81408(16) 0.34982(12) 0.0434(5) Uani 1 1 d . . . . .
O20 O 0.42913(18) 0.86426(17) 0.46623(13) 0.0474(6) Uani 1 1 d . . . . .
O21 O 0.4644(2) 0.28850(19) 0.67337(15) 0.0577(7) Uani 1 1 d . . . . .
O22 O -0.0943(2) 0.9177(2) 0.35444(19) 0.0708(10) Uani 1 1 d . . . . .
O23 O 0.3557(4) 1.0397(3) 0.2878(3) 0.1065(17) Uani 1 1 d . . . . .
O24 O -0.0024(2) 1.2269(2) 0.5255(2) 0.0743(11) Uani 1 1 d . . . . .
N1 N -0.0071(6) 0.2918(4) 0.1469(3) 0.1015(18) Uani 1 1 d . . . . .
N2 N -0.1341(7) -0.1259(7) 0.1594(6) 0.167(4) Uani 1 1 d . . . . .
N3 N -0.0184(7) 0.1937(7) 0.3558(6) 0.155(3) Uani 1 1 d . . . . .
N4 N 0.1233(17) 0.4720(16) 0.4567(13) 0.300(9) Uiso 1 1 d . . . . .
N5 N 0.8364(7) 0.6744(10) 0.2441(6) 0.259(9) Uani 1 1 d . . . . .
N6 N 0.1938(7) -0.0091(11) 0.0217(6) 0.218(6) Uani 1 1 d . . . . .
N7 N 0.1150(14) 0.5463(14) 0.4346(11) 0.258(7) Uiso 1 1 d . . . . .
N8 N 0.2805(13) 0.6131(13) 0.7372(9) 0.268(8) Uani 1 1 d . . . . .
N42 N 0.3562(6) 0.3339(5) 0.0932(7) 0.205(6) Uani 1 1 d . . . . .
N159 N 0.2667(11) 1.1434(5) 0.2649(6) 0.210(6) Uani 1 1 d . . . . .
C1 C -0.2497(2) 0.9808(2) 0.37912(19) 0.0464(8) Uani 1 1 d . . . . .
H1 H -0.265597 0.927606 0.349018 0.056 Uiso 1 1 calc R U . . .
C2 C -0.1512(2) 1.0273(3) 0.4089(2) 0.0468(8) Uani 1 1 d . . . . .
C3 C -0.1275(2) 1.1066(3) 0.4540(2) 0.0484(8) Uani 1 1 d . . . . .
C4 C -0.2011(3) 1.1408(3) 0.4687(2) 0.0523(9) Uani 1 1 d . . . . .
H4 H -0.185388 1.194261 0.498284 0.063 Uiso 1 1 calc R U . . .
C5 C -0.2986(2) 1.0949(2) 0.4389(2) 0.0461(8) Uani 1 1 d . . . . .
H5 H -0.348005 1.118145 0.448535 0.055 Uiso 1 1 calc R U . . .
C6 C -0.3231(2) 1.0145(2) 0.39485(17) 0.0410(7) Uani 1 1 d . . . . .
C7 C -0.0219(3) 1.1564(3) 0.4883(2) 0.0554(10) Uani 1 1 d . . . . .
C8 C 0.2136(3) 0.7749(3) 0.12018(19) 0.0493(8) Uani 1 1 d . . . . .
C9 C 0.2610(3) 0.8330(3) 0.19265(19) 0.0479(8) Uani 1 1 d . . . . .
C10 C 0.1146(3) 0.7319(2) 0.09833(18) 0.0469(8) Uani 1 1 d . . . . .
H10 H 0.076687 0.742925 0.126735 0.056 Uiso 1 1 calc R U . . .
C11 C 0.0732(2) 0.6727(2) 0.03402(18) 0.0441(7) Uani 1 1 d . . . . .
C12 C 0.1300(3) 0.6566(3) -0.00884(19) 0.0498(9) Uani 1 1 d . . . . .
C13 C 0.2278(3) 0.7031(3) 0.0124(2) 0.0605(11) Uani 1 1 d . . . . .
H13 H 0.265169 0.694909 -0.016879 0.073 Uiso 1 1 calc R U . . .
C14 C 0.2683(3) 0.7611(3) 0.0767(2) 0.0579(10) Uani 1 1 d . . . . .
H14 H 0.333536 0.791179 0.090948 0.069 Uiso 1 1 calc R U . . .
C15 C 0.0908(3) 0.5879(3) -0.0745(2) 0.0538(9) Uani 1 1 d . . . . .
C16 C -0.0111(3) 0.5392(3) -0.09467(19) 0.0484(8) Uani 1 1 d . . . . .
C17 C -0.0697(3) 0.5559(2) -0.05312(18) 0.0453(8) Uani 1 1 d . . . . .
C18 C -0.0303(3) 0.6228(2) 0.01427(18) 0.0466(8) Uani 1 1 d . . . . .
C19 C -0.1668(3) 0.5083(2) -0.07377(19) 0.0479(8) Uani 1 1 d . . . . .
H19 H -0.206129 0.520401 -0.046677 0.058 Uiso 1 1 calc R U . . .
C20 C -0.2046(3) 0.4433(2) -0.1345(2) 0.0499(8) Uani 1 1 d . . . . .
C21 C -0.1446(3) 0.4257(3) -0.1746(2) 0.0534(9) Uani 1 1 d . . . . .
H21 H -0.169032 0.381370 -0.214802 0.064 Uiso 1 1 calc R U . . .
C22 C -0.0492(3) 0.4737(3) -0.1552(2) 0.0546(9) Uani 1 1 d . . . . .
H22 H -0.010463 0.461940 -0.182818 0.066 Uiso 1 1 calc R U . . .
C23 C 0.5270(4) 1.0778(3) 0.0552(2) 0.0565(10) Uani 1 1 d . . . . .
C24 C 0.5247(3) 0.9968(3) 0.07259(19) 0.0494(8) Uani 1 1 d . . . . .
C25 C 0.5473(3) 0.9927(3) 0.1429(2) 0.0550(9) Uani 1 1 d . . . . .
H25 H 0.564097 1.041808 0.178304 0.066 Uiso 1 1 calc R U . . .
C26 C 0.5449(3) 0.9170(3) 0.1603(2) 0.0517(9) Uani 1 1 d . . . . .
H26 H 0.559246 0.915475 0.207157 0.062 Uiso 1 1 calc R U . . .
C27 C 0.5212(3) 0.8428(3) 0.10847(19) 0.0458(8) Uani 1 1 d . . . . .
C28 C 0.4982(3) 0.8450(3) 0.03788(19) 0.0479(8) Uani 1 1 d . . . . .
H28 H 0.482098 0.795652 0.002863 0.058 Uiso 1 1 calc R U . . .
C29 C 0.5196(3) 0.7602(3) 0.12645(18) 0.0457(8) Uani 1 1 d . . . . .
C30 C 0.4996(3) 0.9215(3) 0.02040(19) 0.0483(8) Uani 1 1 d . . . . .
C31 C -0.4281(2) 0.9618(2) 0.36549(16) 0.0376(6) Uani 1 1 d . . . . .
C32 C 0.1048(2) 1.0005(3) 0.4154(2) 0.0510(9) Uani 1 1 d . . . . .
H32 H 0.088013 0.948341 0.383675 0.061 Uiso 1 1 calc R U . . .
C33 C 0.2026(2) 1.0421(3) 0.4484(2) 0.0496(9) Uani 1 1 d . . . . .
C34 C 0.2264(3) 1.1196(3) 0.4981(3) 0.0631(12) Uani 1 1 d . . . . .
H34 H 0.292098 1.146486 0.522939 0.076 Uiso 1 1 calc R U . . .
C35 C 0.1530(3) 1.1563(3) 0.5103(3) 0.0670(13) Uani 1 1 d . . . . .
H35 H 0.169604 1.208450 0.542084 0.080 Uiso 1 1 calc R U . . .
C36 C 0.0548(3) 1.1154(3) 0.4752(2) 0.0534(10) Uani 1 1 d . . . . .
C37 C 0.0312(2) 1.0363(2) 0.42915(19) 0.0478(8) Uani 1 1 d . . . . .
C38 C 0.2839(2) 1.0079(3) 0.4334(2) 0.0474(8) Uani 1 1 d . . . . .
C39 C -0.3087(3) 0.3925(3) -0.1574(2) 0.0520(9) Uani 1 1 d . . . . .
C40 C 0.3451(4) 0.3546(3) 0.4915(3) 0.0727(14) Uani 1 1 d . . . . .
H40 H 0.313527 0.312528 0.450080 0.087 Uiso 1 1 calc R U . . .
C41 C 0.3556(4) 0.4373(3) 0.4907(2) 0.0624(11) Uani 1 1 d . . . . .
C42 C 0.1973(11) 0.6142(12) 0.5506(10) 0.186(6) Uani 1 1 d . . . . .
H42 H 0.193472 0.651979 0.522564 0.223 Uiso 1 1 calc R U . . .
C43 C 0.4048(4) 0.5001(3) 0.5523(2) 0.0587(10) Uani 1 1 d . . . . .
C44 C 0.4233(4) 0.5909(3) 0.5526(2) 0.0616(11) Uani 1 1 d . . . . .
C45 C 0.3878(3) 0.6133(3) 0.48451(19) 0.0540(9) Uani 1 1 d . . . . .
C46 C 0.3361(3) 0.5492(3) 0.4222(2) 0.0566(10) Uani 1 1 d . . . . .
C47 C 0.3037(3) 0.5707(3) 0.3585(2) 0.0563(9) Uani 1 1 d . . . . .
H47 H 0.268855 0.528984 0.317411 0.068 Uiso 1 1 calc R U . . .
C48 C 0.4062(3) 0.6959(3) 0.4818(2) 0.0509(8) Uani 1 1 d . . . . .
H48 H 0.439366 0.738072 0.522873 0.061 Uiso 1 1 calc R U . . .
C49 C 0.3752(3) 0.7166(2) 0.41747(19) 0.0469(8) Uani 1 1 d . . . . .
C50 C 0.3231(3) 0.6524(3) 0.3564(2) 0.0517(9) Uani 1 1 d . . . . .
H50 H 0.301268 0.665911 0.313611 0.062 Uiso 1 1 calc R U . . .
C51 C 0.3992(2) 0.8067(2) 0.41239(16) 0.0377(6) Uani 1 1 d . . . . .
C52 C 0.4593(4) 0.3640(3) 0.6836(2) 0.0589(10) Uani 1 1 d . . . . .
C53 C 0.4280(4) 0.3943(3) 0.6177(2) 0.0569(10) Uani 1 1 d . . . . .
C54 C 0.7446(11) 0.6758(8) 0.2378(7) 0.162(4) Uani 1 1 d . . . . .
C55 C -0.0731(3) 0.9873(3) 0.3931(2) 0.0545(10) Uani 1 1 d . . . . .
C56 C 0.2678(6) 0.3200(4) 0.1104(6) 0.127(3) Uani 1 1 d . . . . .
C57 C 0.2567(7) 0.3653(5) 0.1735(5) 0.139(4) Uani 1 1 d . . . . .
H57 H 0.311907 0.402288 0.207845 0.167 Uiso 1 1 calc R U . . .
C58 C 0.1715(6) 0.3564(4) 0.1845(3) 0.098(2) Uani 1 1 d . . . . .
H58 H 0.167667 0.389864 0.224826 0.117 Uiso 1 1 calc R U . . .
C59 C 0.0877(6) 0.2987(4) 0.1377(3) 0.0898(19) Uani 1 1 d . . . . .
C60 C 0.0962(5) 0.2495(4) 0.0786(3) 0.0859(17) Uani 1 1 d . . . . .
H60 H 0.042295 0.207878 0.047496 0.103 Uiso 1 1 calc R U . . .
C61 C 0.1855(6) 0.2621(4) 0.0656(4) 0.101(2) Uani 1 1 d . . . . .
H61 H 0.188766 0.229624 0.024633 0.121 Uiso 1 1 calc R U . . .
C62 C -0.0813(8) 0.2112(6) 0.1154(6) 0.129(3) Uani 1 1 d . . . . .
C63 C -0.0040(9) 0.3397(6) 0.2156(4) 0.141(4) Uani 1 1 d . . . . .
C64 C -0.0491(9) 0.1170(8) 0.2978(5) 0.136(4) Uani 1 1 d . . . . .
C65 C -0.1442(7) 0.0769(9) 0.2649(5) 0.139(4) Uani 1 1 d . . . . .
H65 H -0.191560 0.104323 0.272662 0.167 Uiso 1 1 calc R U . . .
C66 C -0.1762(6) -0.0038(9) 0.2196(5) 0.147(4) Uani 1 1 d . . . . .
H66 H -0.242359 -0.031786 0.199181 0.176 Uiso 1 1 calc R U . . .
C67 C -0.1023(8) -0.0385(10) 0.2075(6) 0.154(5) Uani 1 1 d . . . . .
C68 C -0.0030(6) -0.0001(8) 0.2395(4) 0.135(4) Uani 1 1 d . . . . .
H68 H 0.046276 -0.026275 0.233912 0.162 Uiso 1 1 calc R U . . .
C69 C 0.0186(10) 0.0897(14) 0.2854(6) 0.223(9) Uani 1 1 d . . . . .
H69 H 0.082515 0.123180 0.303585 0.268 Uiso 1 1 calc R U . . .
C70 C -0.0649(10) -0.1755(10) 0.1633(14) 0.290(13) Uani 1 1 d . . . . .
C71 C -0.0924(11) 0.2422(12) 0.3563(9) 0.216(8) Uani 1 1 d . . . . .
C72 C 0.1591(8) 0.5280(15) 0.5211(7) 0.187(8) Uani 1 1 d . . . . .
C73 C 0.3345(17) 1.228(2) 0.293(2) 0.56(4) Uani 1 1 d . . . . .
C74 C 0.2454(10) 0.5801(8) 0.6620(7) 0.140(4) Uani 1 1 d . . . . .
C75 C 0.2036(10) 0.5043(9) 0.6300(10) 0.170(5) Uani 1 1 d . . . . .
H75 H 0.203708 0.467150 0.658444 0.204 Uiso 1 1 calc R U . . .
C76 C 0.1624(13) 0.4723(11) 0.5661(11) 0.174(6) Uani 1 1 d . . . . .
H76 H 0.135004 0.414903 0.548354 0.208 Uiso 1 1 calc R U . . .
C77 C 0.2423(11) 0.6423(9) 0.6249(9) 0.186(6) Uani 1 1 d . . . . .
H77 H 0.268194 0.698947 0.647612 0.223 Uiso 1 1 calc R U . . .
C78 C 0.046(2) 0.4815(19) 0.3848(17) 0.321(13) Uiso 1 1 d . . . . .
C79 C 0.1019(17) 0.6144(16) 0.4055(13) 0.274(10) Uiso 1 1 d . . . . .
C80 C 0.3813(4) 0.3346(3) 0.5533(2) 0.0665(12) Uani 1 1 d . . . . .
H80 H 0.374630 0.278211 0.552812 0.080 Uiso 1 1 calc R U . . .
C81 C 0.3202(17) 0.6966(17) 0.7699(12) 0.323(16) Uani 1 1 d . . . . .
C82 C 0.284(2) 0.530(3) 0.766(2) 0.51(3) Uani 1 1 d . . . . .
C83 C 0.789(3) 0.7306(12) 0.3136(7) 0.43(3) Uani 1 1 d . . . . .
C84 C 0.163(3) 1.100(4) 0.2216(16) 0.71(5) Uani 1 1 d . . . . .
C85 C 0.3554(14) 0.3499(16) 0.0027(6) 0.309(13) Uani 1 1 d . . . . .
C86 C -0.2317(9) -0.1647(11) 0.1500(11) 0.233(8) Uani 1 1 d . . . . .
C87 C 0.0984(6) -0.0036(6) 0.0119(5) 0.116(3) Uani 1 1 d . . . . .
C88 C 0.0472(6) -0.0311(7) 0.0528(4) 0.122(3) Uani 1 1 d . . . . .
H88 H 0.078474 -0.052979 0.089029 0.146 Uiso 1 1 calc R U . . .
C89 C -0.0496(6) -0.0275(6) 0.0420(4) 0.110(2) Uani 1 1 d . . . . .
H89 H -0.081884 -0.046051 0.071240 0.132 Uiso 1 1 calc R U . . .
C90 C 0.2615(8) -0.0188(11) 0.0846(8) 0.194(6) Uani 1 1 d . . . . .
C91 C 0.2370(8) 0.0055(10) -0.0295(7) 0.173(5) Uani 1 1 d . . . . .
C92 C 0.4384(4) 0.4780(3) 0.6171(2) 0.0596(10) Uani 1 1 d . . . . .
H92 H 0.467314 0.519647 0.658939 0.071 Uiso 1 1 calc R U . . .
C93 C 0.398(2) 0.260(3) 0.1123(15) 0.46(3) Uani 1 1 d . . . . .
C94 C 0.8601(17) 0.6219(19) 0.1937(14) 0.354(15) Uani 1 1 d . . . . .
C95 C 0.304(3) 1.0760(13) 0.2751(9) 0.47(3) Uani 1 1 d . . . . .
C96 C 0.075(3) 0.358(3) 0.447(2) 0.48(2) Uiso 1 1 d . . . . .
C98 C 0.4347(12) 0.3736(17) 0.1740(13) 0.313(14) Uani 1 1 d . . . . .
C134 C 0.9332(17) 0.696(2) 0.3030(10) 0.38(2) Uani 1 1 d . . . . .
C163 C 0.0841(10) 0.2407(12) 0.3804(12) 0.236(9) Uani 1 1 d . . . . .
C172 C 0.3151(4) 0.4591(3) 0.4221(2) 0.0633(11) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       Unknown
_computing_cell_refinement       Unknown
_computing_data_reduction        Unknown
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
MN1 O10 2.088(2) 2_676 ?
MN1 O10 2.088(2) . ?
MN1 O20 2.209(3) 2_676 ?
MN1 O20 2.209(3) . ?
MN1 O9 2.289(2) 1_655 ?
MN1 O9 2.289(2) 2_576 ?
MN2 O11 2.062(3) . ?
MN2 O23 2.109(4) . ?
MN2 O19 2.173(3) . ?
MN2 O9 2.235(2) 1_655 ?
MN2 O2 2.277(3) . ?
MN2 O1 2.317(3) . ?
MN3 O21 2.094(3) 2_666 ?
MN3 O12 2.120(3) 2_565 ?
MN3 O8 2.151(2) 1_655 ?
MN3 O5 2.164(2) . ?
MN3 O2 2.201(3) . ?
MN3 O19 2.294(2) . ?
MN4 O13 2.112(3) 2_565 ?
MN4 O15 2.114(4) . ?
MN4 O14 2.119(4) . ?
MN4 O16 2.129(3) 2_666 ?
MN4 O5 2.327(3) . ?
MN4 O7 2.332(3) . ?
O1 C9 1.240(5) . ?
O2 C9 1.285(4) . ?
O3 C18 1.215(4) . ?
O4 C15 1.228(5) . ?
O5 C29 1.282(4) . ?
O6 C23 1.223(5) . ?
O7 C29 1.238(5) . ?
O8 C31 1.233(4) . ?
O8 MN3 2.151(2) 1_455 ?
O9 C31 1.275(4) . ?
O9 MN2 2.235(2) 1_455 ?
O9 MN1 2.289(2) 1_455 ?
O10 C38 1.251(4) . ?
O11 C38 1.255(5) . ?
O12 C39 1.261(5) . ?
O12 MN3 2.120(3) 2_565 ?
O13 C39 1.261(5) . ?
O13 MN4 2.112(3) 2_565 ?
O14 C54 1.203(14) . ?
O16 C52 1.240(5) . ?
O16 MN4 2.129(3) 2_666 ?
O17 C172 1.207(5) . ?
O18 C44 1.220(5) . ?
O19 C51 1.270(4) . ?
O20 C51 1.230(4) . ?
O21 C52 1.261(5) . ?
O21 MN3 2.094(3) 2_666 ?
O22 C55 1.210(5) . ?
O23 C95 1.05(3) . ?
O24 C7 1.213(5) . ?
N1 C59 1.441(10) . ?
N1 C62 1.472(11) . ?
N1 C63 1.471(10) . ?
N2 C86 1.403(14) . ?
N2 C70 1.413(14) . ?
N2 C67 1.510(16) . ?
N3 C163 1.457(15) . ?
N3 C71 1.464(13) . ?
N3 C64 1.476(14) . ?
N4 C72 1.37(2) . ?
N4 N7 1.42(3) . ?
N4 C78 1.64(3) . ?
N4 C96 1.86(5) . ?
N5 C54 1.317(15) . ?
N5 C94 1.391(19) . ?
N5 C134 1.51(2) . ?
N5 C83 1.92(3) . ?
N6 C87 1.375(12) . ?
N6 C91 1.412(13) . ?
N6 C90 1.440(14) . ?
N7 C78 1.36(3) . ?
N7 C79 1.40(3) . ?
N7 C72 1.81(3) . ?
N8 C81 1.37(3) . ?
N8 C74 1.440(18) . ?
N8 C82 1.61(3) . ?
N42 C56 1.431(13) . ?
N42 C93 1.54(3) . ?
N42 C98 1.65(2) . ?
N42 C85 1.92(2) . ?
N159 C95 1.365(19) . ?
N159 C84 1.49(4) . ?
N159 C73 1.48(3) . ?
C1 C6 1.387(4) . ?
C1 C2 1.406(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(5) . ?
C2 C55 1.503(5) . ?
C3 C4 1.386(5) . ?
C3 C7 1.508(5) . ?
C4 C5 1.391(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(5) . ?
C5 H5 0.9300 . ?
C6 C31 1.513(4) . ?
C7 C36 1.478(5) . ?
C8 C14 1.376(6) . ?
C8 C10 1.399(5) . ?
C8 C9 1.504(5) . ?
C10 C11 1.388(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.397(5) . ?
C11 C18 1.493(5) . ?
C12 C13 1.401(6) . ?
C12 C15 1.486(5) . ?
C13 C14 1.379(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.466(6) . ?
C16 C22 1.390(5) . ?
C16 C17 1.400(5) . ?
C17 C19 1.400(5) . ?
C17 C18 1.493(5) . ?
C19 C20 1.387(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.400(6) . ?
C20 C39 1.498(6) . ?
C21 C22 1.384(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.464(6) . ?
C23 C30 1.492(5) 2_675 ?
C24 C30 1.404(5) . ?
C24 C25 1.405(5) . ?
C25 C26 1.378(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.390(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.401(5) . ?
C27 C29 1.496(6) . ?
C28 C30 1.393(6) . ?
C28 H28 0.9300 . ?
C30 C23 1.492(5) 2_675 ?
C32 C33 1.380(5) . ?
C32 C37 1.392(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.407(6) . ?
C33 C38 1.491(5) . ?
C34 C35 1.389(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.387(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.395(5) . ?
C37 C55 1.494(5) . ?
C40 C80 1.356(6) . ?
C40 C41 1.370(7) . ?
C40 H40 0.9300 . ?
C41 C43 1.390(6) . ?
C41 C172 1.504(6) . ?
C42 C77 1.42(2) . ?
C42 C72 1.40(2) . ?
C42 H42 0.9300 . ?
C43 C92 1.422(6) . ?
C43 C44 1.495(6) . ?
C44 C45 1.489(6) . ?
C45 C48 1.376(6) . ?
C45 C46 1.413(6) . ?
C46 C47 1.396(6) . ?
C46 C172 1.486(7) . ?
C47 C50 1.359(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.398(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.400(5) . ?
C49 C51 1.519(5) . ?
C50 H50 0.9300 . ?
C52 C53 1.512(6) . ?
C53 C92 1.386(6) . ?
C53 C80 1.397(6) . ?
C54 C83 1.535(18) . ?
C56 C61 1.361(10) . ?
C56 C57 1.440(13) . ?
C57 C58 1.319(13) . ?
C57 H57 0.9300 . ?
C58 C59 1.384(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.382(8) . ?
C60 C61 1.397(10) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C64 C69 1.232(14) . ?
C64 C65 1.342(14) . ?
C65 C66 1.402(15) . ?
C65 H65 0.9300 . ?
C66 C67 1.375(14) . ?
C66 H66 0.9300 . ?
C67 C68 1.385(14) . ?
C68 C69 1.54(2) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C72 C76 1.43(2) . ?
C74 C75 1.264(16) . ?
C74 C77 1.403(19) . ?
C75 C76 1.240(19) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C80 H80 0.9300 . ?
C87 C88 1.367(11) . ?
C87 C89 1.377(12) 2 ?
C88 C89 1.384(11) . ?
C88 H88 0.9300 . ?
C89 C87 1.377(12) 2 ?
C89 H89 0.9300 . ?
C92 H92 0.9300 . ?
C93 C98 1.96(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 MN1 O10 180.00(15) 2_676 . ?
O10 MN1 O20 96.25(10) 2_676 2_676 ?
O10 MN1 O20 83.75(10) . 2_676 ?
O10 MN1 O20 83.75(10) 2_676 . ?
O10 MN1 O20 96.25(10) . . ?
O20 MN1 O20 180.0 2_676 . ?
O10 MN1 O9 87.43(10) 2_676 1_655 ?
O10 MN1 O9 92.57(10) . 1_655 ?
O20 MN1 O9 92.72(9) 2_676 1_655 ?
O20 MN1 O9 87.28(9) . 1_655 ?
O10 MN1 O9 92.57(10) 2_676 2_576 ?
O10 MN1 O9 87.43(10) . 2_576 ?
O20 MN1 O9 87.28(9) 2_676 2_576 ?
O20 MN1 O9 92.72(9) . 2_576 ?
O9 MN1 O9 180.0 1_655 2_576 ?
O11 MN2 O23 95.79(19) . . ?
O11 MN2 O19 97.68(11) . . ?
O23 MN2 O19 165.87(18) . . ?
O11 MN2 O9 110.06(9) . 1_655 ?
O23 MN2 O9 85.70(14) . 1_655 ?
O19 MN2 O9 85.69(9) . 1_655 ?
O11 MN2 O2 142.48(10) . . ?
O23 MN2 O2 92.83(18) . . ?
O19 MN2 O2 79.02(9) . . ?
O9 MN2 O2 106.96(8) 1_655 . ?
O11 MN2 O1 86.38(10) . . ?
O23 MN2 O1 90.61(15) . . ?
O19 MN2 O1 94.48(11) . . ?
O9 MN2 O1 163.42(10) 1_655 . ?
O2 MN2 O1 57.02(9) . . ?
O21 MN3 O12 94.37(13) 2_666 2_565 ?
O21 MN3 O8 94.05(11) 2_666 1_655 ?
O12 MN3 O8 171.04(11) 2_565 1_655 ?
O21 MN3 O5 90.69(11) 2_666 . ?
O12 MN3 O5 92.28(11) 2_565 . ?
O8 MN3 O5 90.64(10) 1_655 . ?
O21 MN3 O2 170.08(11) 2_666 . ?
O12 MN3 O2 87.00(11) 2_565 . ?
O8 MN3 O2 84.18(10) 1_655 . ?
O5 MN3 O2 99.08(10) . . ?
O21 MN3 O19 92.00(11) 2_666 . ?
O12 MN3 O19 93.00(10) 2_565 . ?
O8 MN3 O19 83.68(9) 1_655 . ?
O5 MN3 O19 173.87(10) . . ?
O2 MN3 O19 78.10(9) . . ?
O13 MN4 O15 85.3(2) 2_565 . ?
O13 MN4 O14 173.11(16) 2_565 . ?
O15 MN4 O14 90.4(3) . . ?
O13 MN4 O16 92.94(15) 2_565 2_666 ?
O15 MN4 O16 104.75(19) . 2_666 ?
O14 MN4 O16 93.35(18) . 2_666 ?
O13 MN4 O5 91.66(11) 2_565 . ?
O15 MN4 O5 154.13(17) . . ?
O14 MN4 O5 89.89(15) . . ?
O16 MN4 O5 101.05(11) 2_666 . ?
O13 MN4 O7 87.42(12) 2_565 . ?
O15 MN4 O7 97.95(18) . . ?
O14 MN4 O7 87.87(16) . . ?
O16 MN4 O7 157.25(12) 2_666 . ?
O5 MN4 O7 56.22(9) . . ?
C9 O1 MN2 90.9(2) . . ?
C9 O2 MN3 127.7(3) . . ?
C9 O2 MN2 91.5(2) . . ?
MN3 O2 MN2 95.44(9) . . ?
C29 O5 MN3 142.8(2) . . ?
C29 O5 MN4 90.9(2) . . ?
MN3 O5 MN4 106.47(11) . . ?
C29 O7 MN4 91.8(2) . . ?
C31 O8 MN3 143.7(2) . 1_455 ?
C31 O9 MN2 114.4(2) . 1_455 ?
C31 O9 MN1 127.4(2) . 1_455 ?
MN2 O9 MN1 102.01(9) 1_455 1_455 ?
C38 O10 MN1 134.9(3) . . ?
C38 O11 MN2 123.1(2) . . ?
C39 O12 MN3 141.8(3) . 2_565 ?
C39 O13 MN4 125.9(3) . 2_565 ?
C54 O14 MN4 137.0(7) . . ?
C52 O16 MN4 127.4(3) . 2_666 ?
C51 O19 MN2 122.0(2) . . ?
C51 O19 MN3 132.0(2) . . ?
MN2 O19 MN3 95.74(10) . . ?
C51 O20 MN1 138.6(2) . . ?
C52 O21 MN3 133.4(3) . 2_666 ?
C95 O23 MN2 134(2) . . ?
C59 N1 C62 118.9(6) . . ?
C59 N1 C63 114.3(7) . . ?
C62 N1 C63 116.6(7) . . ?
C86 N2 C70 118.5(14) . . ?
C86 N2 C67 111.5(11) . . ?
C70 N2 C67 118.6(11) . . ?
C163 N3 C71 117.1(14) . . ?
C163 N3 C64 117.9(12) . . ?
C71 N3 C64 115.7(11) . . ?
C72 N4 N7 81(2) . . ?
C72 N4 C78 127(2) . . ?
N7 N4 C78 52.2(14) . . ?
C72 N4 C96 121(3) . . ?
N7 N4 C96 151(3) . . ?
C78 N4 C96 99(2) . . ?
C54 N5 C94 121.9(14) . . ?
C54 N5 C134 136.7(14) . . ?
C94 N5 C134 98.5(16) . . ?
C54 N5 C83 52.6(12) . . ?
C94 N5 C83 171(2) . . ?
C134 N5 C83 85.1(13) . . ?
C87 N6 C91 119.6(10) . . ?
C87 N6 C90 126.1(10) . . ?
C91 N6 C90 113.9(9) . . ?
C78 N7 N4 72.3(18) . . ?
C78 N7 C79 102(2) . . ?
N4 N7 C79 174(3) . . ?
C78 N7 C72 115(2) . . ?
N4 N7 C72 48.1(14) . . ?
C79 N7 C72 138(2) . . ?
C81 N8 C74 123(2) . . ?
C81 N8 C82 132(2) . . ?
C74 N8 C82 103(2) . . ?
C56 N42 C93 101.4(17) . . ?
C56 N42 C98 97.9(10) . . ?
C93 N42 C98 75.7(16) . . ?
C56 N42 C85 121.5(10) . . ?
C93 N42 C85 114.5(12) . . ?
C98 N42 C85 133.8(12) . . ?
C95 N159 C84 100(3) . . ?
C95 N159 C73 118(2) . . ?
C84 N159 C73 141(3) . . ?
C6 C1 C2 119.7(3) . . ?
C6 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 C55 121.6(3) . . ?
C1 C2 C55 118.2(3) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 C7 118.9(3) . . ?
C2 C3 C7 121.0(3) . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 C31 119.0(3) . . ?
C5 C6 C31 121.3(3) . . ?
O24 C7 C36 122.3(3) . . ?
O24 C7 C3 120.4(3) . . ?
C36 C7 C3 117.3(3) . . ?
C14 C8 C10 120.0(3) . . ?
C14 C8 C9 120.3(3) . . ?
C10 C8 C9 119.7(3) . . ?
O1 C9 O2 120.6(3) . . ?
O1 C9 C8 121.5(3) . . ?
O2 C9 C8 117.9(3) . . ?
C11 C10 C8 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C8 C10 H10 120.2 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 C18 118.7(3) . . ?
C12 C11 C18 121.0(3) . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 C15 121.3(3) . . ?
C13 C12 C15 119.2(3) . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C8 120.9(4) . . ?
C13 C14 H14 119.6 . . ?
C8 C14 H14 119.6 . . ?
O4 C15 C16 121.4(4) . . ?
O4 C15 C12 120.5(4) . . ?
C16 C15 C12 118.0(3) . . ?
C22 C16 C17 119.5(4) . . ?
C22 C16 C15 119.2(4) . . ?
C17 C16 C15 121.3(3) . . ?
C16 C17 C19 120.0(3) . . ?
C16 C17 C18 121.3(3) . . ?
C19 C17 C18 118.7(3) . . ?
O3 C18 C17 121.9(3) . . ?
O3 C18 C11 121.1(3) . . ?
C17 C18 C11 117.0(3) . . ?
C20 C19 C17 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C17 C19 H19 119.9 . . ?
C19 C20 C21 119.2(4) . . ?
C19 C20 C39 120.7(4) . . ?
C21 C20 C39 120.0(3) . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C16 120.3(4) . . ?
C21 C22 H22 119.9 . . ?
C16 C22 H22 119.9 . . ?
O6 C23 C24 121.2(4) . . ?
O6 C23 C30 120.8(4) . 2_675 ?
C24 C23 C30 118.0(3) . 2_675 ?
C30 C24 C25 118.1(4) . . ?
C30 C24 C23 121.7(3) . . ?
C25 C24 C23 120.1(4) . . ?
C26 C25 C24 121.0(4) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 119.6(4) . . ?
C26 C27 C29 121.3(3) . . ?
C28 C27 C29 119.1(3) . . ?
C30 C28 C27 119.7(4) . . ?
C30 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
O7 C29 O5 121.1(4) . . ?
O7 C29 C27 120.6(3) . . ?
O5 C29 C27 118.3(3) . . ?
C28 C30 C24 121.0(3) . . ?
C28 C30 C23 118.7(3) . 2_675 ?
C24 C30 C23 120.3(4) . 2_675 ?
O8 C31 O9 125.4(3) . . ?
O8 C31 C6 116.7(3) . . ?
O9 C31 C6 117.9(3) . . ?
C33 C32 C37 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C37 C32 H32 119.8 . . ?
C32 C33 C34 118.8(3) . . ?
C32 C33 C38 122.4(3) . . ?
C34 C33 C38 118.8(3) . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 119.2(3) . . ?
C35 C36 C7 119.0(3) . . ?
C37 C36 C7 121.8(3) . . ?
C32 C37 C36 120.7(3) . . ?
C32 C37 C55 117.9(3) . . ?
C36 C37 C55 121.4(3) . . ?
O10 C38 O11 125.5(3) . . ?
O10 C38 C33 118.4(3) . . ?
O11 C38 C33 116.1(3) . . ?
O12 C39 O13 125.6(4) . . ?
O12 C39 C20 116.8(4) . . ?
O13 C39 C20 117.6(3) . . ?
C80 C40 C41 119.3(5) . . ?
C80 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C43 120.3(4) . . ?
C40 C41 C172 119.1(4) . . ?
C43 C41 C172 120.5(4) . . ?
C77 C42 C72 117.7(16) . . ?
C77 C42 H42 121.1 . . ?
C72 C42 H42 121.2 . . ?
C41 C43 C92 119.5(4) . . ?
C41 C43 C44 121.8(4) . . ?
C92 C43 C44 118.8(4) . . ?
O18 C44 C45 121.1(4) . . ?
O18 C44 C43 120.6(4) . . ?
C45 C44 C43 118.3(4) . . ?
C48 C45 C46 119.9(4) . . ?
C48 C45 C44 120.4(4) . . ?
C46 C45 C44 119.7(4) . . ?
C47 C46 C45 119.4(4) . . ?
C47 C46 C172 118.5(4) . . ?
C45 C46 C172 122.1(4) . . ?
C50 C47 C46 120.2(4) . . ?
C50 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C45 C48 C49 120.3(4) . . ?
C45 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C50 119.1(4) . . ?
C48 C49 C51 121.4(3) . . ?
C50 C49 C51 119.5(3) . . ?
C47 C50 C49 121.2(4) . . ?
C47 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
O20 C51 O19 126.5(3) . . ?
O20 C51 C49 119.5(3) . . ?
O19 C51 C49 113.9(3) . . ?
O16 C52 O21 127.3(4) . . ?
O16 C52 C53 117.9(4) . . ?
O21 C52 C53 114.8(4) . . ?
C92 C53 C80 117.3(4) . . ?
C92 C53 C52 124.1(4) . . ?
C80 C53 C52 118.5(4) . . ?
O14 C54 N5 126.3(11) . . ?
O14 C54 C83 149(2) . . ?
N5 C54 C83 84.4(19) . . ?
O22 C55 C37 122.0(3) . . ?
O22 C55 C2 121.2(3) . . ?
C37 C55 C2 116.8(3) . . ?
C61 C56 N42 120.7(8) . . ?
C61 C56 C57 114.8(8) . . ?
N42 C56 C57 124.5(8) . . ?
C58 C57 C56 122.8(7) . . ?
C58 C57 H57 118.6 . . ?
C56 C57 H57 118.6 . . ?
C57 C58 C59 121.7(7) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C60 C59 C58 117.6(8) . . ?
C60 C59 N1 119.9(7) . . ?
C58 C59 N1 122.3(6) . . ?
C59 C60 C61 120.3(7) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C56 C61 C60 122.5(7) . . ?
C56 C61 H61 118.7 . . ?
C60 C61 H61 118.7 . . ?
C69 C64 C65 122.7(14) . . ?
C69 C64 N3 115.3(13) . . ?
C65 C64 N3 121.8(10) . . ?
C64 C65 C66 123.8(10) . . ?
C64 C65 H65 118.1 . . ?
C66 C65 H65 118.1 . . ?
C67 C66 C65 114.9(10) . . ?
C67 C66 H66 122.6 . . ?
C65 C66 H66 122.6 . . ?
C66 C67 C68 123.9(14) . . ?
C66 C67 N2 116.3(11) . . ?
C68 C67 N2 119.7(10) . . ?
C67 C68 C69 114.0(9) . . ?
C67 C68 H68 123.0 . . ?
C69 C68 H68 123.0 . . ?
C64 C69 C68 119.8(15) . . ?
C64 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
N4 C72 C42 139(2) . . ?
N4 C72 C76 101(2) . . ?
C42 C72 C76 119.5(13) . . ?
N4 C72 N7 50.5(12) . . ?
C42 C72 N7 90.2(19) . . ?
C76 C72 N7 149.8(18) . . ?
C75 C74 C77 120.0(14) . . ?
C75 C74 N8 125.1(16) . . ?
C77 C74 N8 113.6(14) . . ?
C74 C75 C76 129.3(19) . . ?
C74 C75 H75 115.4 . . ?
C76 C75 H75 115.4 . . ?
C75 C76 C72 116.7(18) . . ?
C75 C76 H76 121.6 . . ?
C72 C76 H76 121.6 . . ?
C42 C77 C74 116.5(13) . . ?
C42 C77 H77 121.7 . . ?
C74 C77 H77 121.7 . . ?
N7 C78 N4 55.5(16) . . ?
C40 C80 C53 123.5(5) . . ?
C40 C80 H80 118.3 . . ?
C53 C80 H80 118.2 . . ?
C54 C83 N5 43.0(9) . . ?
C88 C87 C89 117.5(8) . 2 ?
C88 C87 N6 122.0(10) . . ?
C89 C87 N6 120.4(9) 2 . ?
C87 C88 C89 122.2(9) . . ?
C87 C88 H88 118.9 . . ?
C89 C88 H88 118.9 . . ?
C87 C89 C88 120.3(8) 2 . ?
C87 C89 H89 119.9 2 . ?
C88 C89 H89 119.9 . . ?
C53 C92 C43 119.9(4) . . ?
C53 C92 H92 120.0 . . ?
C43 C92 H92 120.0 . . ?
N42 C93 C98 54.8(14) . . ?
O23 C95 N159 161(4) . . ?
N42 C98 C93 49.5(10) . . ?
O17 C172 C46 121.5(4) . . ?
O17 C172 C41 121.1(4) . . ?
C46 C172 C41 117.5(4) . . ?

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
C72 N4 N7 C78 -153(2) . . . . ?
C96 N4 N7 C78 -10(5) . . . . ?
C78 N4 N7 C72 153(2) . . . . ?
C96 N4 N7 C72 143(5) . . . . ?
C6 C1 C2 C3 0.3(6) . . . . ?
C6 C1 C2 C55 177.4(4) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
C55 C2 C3 C4 -178.5(4) . . . . ?
C1 C2 C3 C7 178.1(4) . . . . ?
C55 C2 C3 C7 1.0(7) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
C7 C3 C4 C5 -178.4(4) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C2 C1 C6 C5 1.3(6) . . . . ?
C2 C1 C6 C31 -176.8(3) . . . . ?
C4 C5 C6 C1 -1.6(6) . . . . ?
C4 C5 C6 C31 176.4(4) . . . . ?
C4 C3 C7 O24 -3.3(7) . . . . ?
C2 C3 C7 O24 177.2(5) . . . . ?
C4 C3 C7 C36 175.9(4) . . . . ?
C2 C3 C7 C36 -3.6(7) . . . . ?
MN2 O1 C9 O2 -1.6(4) . . . . ?
MN2 O1 C9 C8 176.8(4) . . . . ?
MN3 O2 C9 O1 99.7(4) . . . . ?
MN2 O2 C9 O1 1.7(4) . . . . ?
MN3 O2 C9 C8 -78.8(4) . . . . ?
MN2 O2 C9 C8 -176.9(3) . . . . ?
C14 C8 C9 O1 165.5(4) . . . . ?
C10 C8 C9 O1 -17.6(6) . . . . ?
C14 C8 C9 O2 -16.0(6) . . . . ?
C10 C8 C9 O2 160.9(4) . . . . ?
C14 C8 C10 C11 2.7(6) . . . . ?
C9 C8 C10 C11 -174.2(4) . . . . ?
C8 C10 C11 C12 -0.4(6) . . . . ?
C8 C10 C11 C18 175.3(4) . . . . ?
C10 C11 C12 C13 -2.6(6) . . . . ?
C18 C11 C12 C13 -178.2(4) . . . . ?
C10 C11 C12 C15 173.9(4) . . . . ?
C18 C11 C12 C15 -1.7(6) . . . . ?
C11 C12 C13 C14 3.3(7) . . . . ?
C15 C12 C13 C14 -173.2(4) . . . . ?
C12 C13 C14 C8 -1.0(8) . . . . ?
C10 C8 C14 C13 -2.0(7) . . . . ?
C9 C8 C14 C13 174.9(4) . . . . ?
C11 C12 C15 O4 -173.6(4) . . . . ?
C13 C12 C15 O4 2.9(7) . . . . ?
C11 C12 C15 C16 2.3(6) . . . . ?
C13 C12 C15 C16 178.8(4) . . . . ?
O4 C15 C16 C22 -3.0(7) . . . . ?
C12 C15 C16 C22 -178.9(4) . . . . ?
O4 C15 C16 C17 175.1(4) . . . . ?
C12 C15 C16 C17 -0.8(6) . . . . ?
C22 C16 C17 C19 -1.8(6) . . . . ?
C15 C16 C17 C19 180.0(4) . . . . ?
C22 C16 C17 C18 176.8(4) . . . . ?
C15 C16 C17 C18 -1.3(6) . . . . ?
C16 C17 C18 O3 -176.6(4) . . . . ?
C19 C17 C18 O3 2.0(6) . . . . ?
C16 C17 C18 C11 1.9(6) . . . . ?
C19 C17 C18 C11 -179.4(3) . . . . ?
C10 C11 C18 O3 2.5(6) . . . . ?
C12 C11 C18 O3 178.2(4) . . . . ?
C10 C11 C18 C17 -176.1(3) . . . . ?
C12 C11 C18 C17 -0.4(5) . . . . ?
C16 C17 C19 C20 1.5(6) . . . . ?
C18 C17 C19 C20 -177.2(4) . . . . ?
C17 C19 C20 C21 0.1(6) . . . . ?
C17 C19 C20 C39 -179.4(4) . . . . ?
C19 C20 C21 C22 -1.5(6) . . . . ?
C39 C20 C21 C22 178.1(4) . . . . ?
C20 C21 C22 C16 1.1(7) . . . . ?
C17 C16 C22 C21 0.5(6) . . . . ?
C15 C16 C22 C21 178.7(4) . . . . ?
O6 C23 C24 C30 -180.0(5) . . . . ?
C30 C23 C24 C30 0.7(7) 2_675 . . . ?
O6 C23 C24 C25 0.5(7) . . . . ?
C30 C23 C24 C25 -178.8(4) 2_675 . . . ?
C30 C24 C25 C26 0.0(6) . . . . ?
C23 C24 C25 C26 179.5(4) . . . . ?
C24 C25 C26 C27 0.8(7) . . . . ?
C25 C26 C27 C28 -0.9(6) . . . . ?
C25 C26 C27 C29 179.1(4) . . . . ?
C26 C27 C28 C30 0.2(6) . . . . ?
C29 C27 C28 C30 -179.9(3) . . . . ?
MN4 O7 C29 O5 0.0(4) . . . . ?
MN4 O7 C29 C27 179.5(3) . . . . ?
MN3 O5 C29 O7 -119.3(4) . . . . ?
MN4 O5 C29 O7 0.0(4) . . . . ?
MN3 O5 C29 C27 61.2(6) . . . . ?
MN4 O5 C29 C27 -179.5(3) . . . . ?
C26 C27 C29 O7 -168.9(4) . . . . ?
C28 C27 C29 O7 11.1(5) . . . . ?
C26 C27 C29 O5 10.6(5) . . . . ?
C28 C27 C29 O5 -169.3(3) . . . . ?
C27 C28 C30 C24 0.7(6) . . . . ?
C27 C28 C30 C23 -178.9(4) . . . 2_675 ?
C25 C24 C30 C28 -0.8(6) . . . . ?
C23 C24 C30 C28 179.7(4) . . . . ?
C25 C24 C30 C23 178.8(4) . . . 2_675 ?
C23 C24 C30 C23 -0.7(7) . . . 2_675 ?
MN3 O8 C31 O9 -20.7(6) 1_455 . . . ?
MN3 O8 C31 C6 160.8(3) 1_455 . . . ?
MN2 O9 C31 O8 -15.7(4) 1_455 . . . ?
MN1 O9 C31 O8 113.6(3) 1_455 . . . ?
MN2 O9 C31 C6 162.8(2) 1_455 . . . ?
MN1 O9 C31 C6 -68.0(4) 1_455 . . . ?
C1 C6 C31 O8 -12.2(5) . . . . ?
C5 C6 C31 O8 169.7(4) . . . . ?
C1 C6 C31 O9 169.2(3) . . . . ?
C5 C6 C31 O9 -8.9(5) . . . . ?
C37 C32 C33 C34 2.3(7) . . . . ?
C37 C32 C33 C38 -177.7(4) . . . . ?
C32 C33 C34 C35 -4.2(8) . . . . ?
C38 C33 C34 C35 175.8(5) . . . . ?
C33 C34 C35 C36 2.1(9) . . . . ?
C34 C35 C36 C37 1.8(8) . . . . ?
C34 C35 C36 C7 -179.1(5) . . . . ?
O24 C7 C36 C35 4.5(8) . . . . ?
C3 C7 C36 C35 -174.7(5) . . . . ?
O24 C7 C36 C37 -176.3(5) . . . . ?
C3 C7 C36 C37 4.4(7) . . . . ?
C33 C32 C37 C36 1.6(7) . . . . ?
C33 C32 C37 C55 -178.5(4) . . . . ?
C35 C36 C37 C32 -3.7(7) . . . . ?
C7 C36 C37 C32 177.2(4) . . . . ?
C35 C36 C37 C55 176.5(5) . . . . ?
C7 C36 C37 C55 -2.7(7) . . . . ?
MN1 O10 C38 O11 -25.0(7) . . . . ?
MN1 O10 C38 C33 156.9(3) . . . . ?
MN2 O11 C38 O10 -27.1(6) . . . . ?
MN2 O11 C38 C33 151.0(3) . . . . ?
C32 C33 C38 O10 -166.3(4) . . . . ?
C34 C33 C38 O10 13.7(6) . . . . ?
C32 C33 C38 O11 15.4(6) . . . . ?
C34 C33 C38 O11 -164.6(4) . . . . ?
MN3 O12 C39 O13 -8.5(8) 2_565 . . . ?
MN3 O12 C39 C20 171.6(3) 2_565 . . . ?
MN4 O13 C39 O12 -21.5(6) 2_565 . . . ?
MN4 O13 C39 C20 158.3(3) 2_565 . . . ?
C19 C20 C39 O12 -172.9(4) . . . . ?
C21 C20 C39 O12 7.6(6) . . . . ?
C19 C20 C39 O13 7.3(6) . . . . ?
C21 C20 C39 O13 -172.3(4) . . . . ?
C80 C40 C41 C43 1.5(9) . . . . ?
C80 C40 C41 C172 -179.8(5) . . . . ?
C40 C41 C43 C92 -4.2(8) . . . . ?
C172 C41 C43 C92 177.1(5) . . . . ?
C40 C41 C43 C44 175.9(5) . . . . ?
C172 C41 C43 C44 -2.8(8) . . . . ?
C41 C43 C44 O18 -179.0(5) . . . . ?
C92 C43 C44 O18 1.1(8) . . . . ?
C41 C43 C44 C45 -0.1(7) . . . . ?
C92 C43 C44 C45 180.0(5) . . . . ?
O18 C44 C45 C48 1.1(8) . . . . ?
C43 C44 C45 C48 -177.7(4) . . . . ?
O18 C44 C45 C46 -179.7(5) . . . . ?
C43 C44 C45 C46 1.5(7) . . . . ?
C48 C45 C46 C47 -0.3(7) . . . . ?
C44 C45 C46 C47 -179.5(4) . . . . ?
C48 C45 C46 C172 179.4(4) . . . . ?
C44 C45 C46 C172 0.2(7) . . . . ?
C45 C46 C47 C50 0.9(7) . . . . ?
C172 C46 C47 C50 -178.8(4) . . . . ?
C46 C45 C48 C49 -1.0(7) . . . . ?
C44 C45 C48 C49 178.2(4) . . . . ?
C45 C48 C49 C50 1.7(6) . . . . ?
C45 C48 C49 C51 -176.7(4) . . . . ?
C46 C47 C50 C49 -0.2(7) . . . . ?
C48 C49 C50 C47 -1.1(6) . . . . ?
C51 C49 C50 C47 177.3(4) . . . . ?
MN1 O20 C51 O19 -17.5(5) . . . . ?
MN1 O20 C51 C49 166.1(2) . . . . ?
MN2 O19 C51 O20 -21.0(4) . . . . ?
MN3 O19 C51 O20 115.2(3) . . . . ?
MN2 O19 C51 C49 155.6(2) . . . . ?
MN3 O19 C51 C49 -68.2(4) . . . . ?
C48 C49 C51 O20 -14.4(5) . . . . ?
C50 C49 C51 O20 167.2(3) . . . . ?
C48 C49 C51 O19 168.8(3) . . . . ?
C50 C49 C51 O19 -9.6(5) . . . . ?
MN4 O16 C52 O21 -16.7(8) 2_666 . . . ?
MN4 O16 C52 C53 161.8(3) 2_666 . . . ?
MN3 O21 C52 O16 -29.1(8) 2_666 . . . ?
MN3 O21 C52 C53 152.3(3) 2_666 . . . ?
O16 C52 C53 C92 16.1(8) . . . . ?
O21 C52 C53 C92 -165.1(5) . . . . ?
O16 C52 C53 C80 -160.6(5) . . . . ?
O21 C52 C53 C80 18.1(7) . . . . ?
MN4 O14 C54 N5 168.1(12) . . . . ?
MN4 O14 C54 C83 -13(3) . . . . ?
C94 N5 C54 O14 -10(3) . . . . ?
C134 N5 C54 O14 -166(3) . . . . ?
C83 N5 C54 O14 179(2) . . . . ?
C94 N5 C54 C83 171(2) . . . . ?
C134 N5 C54 C83 14(3) . . . . ?
C32 C37 C55 O22 2.0(7) . . . . ?
C36 C37 C55 O22 -178.1(5) . . . . ?
C32 C37 C55 C2 -180.0(4) . . . . ?
C36 C37 C55 C2 -0.1(7) . . . . ?
C3 C2 C55 O22 178.9(5) . . . . ?
C1 C2 C55 O22 1.8(7) . . . . ?
C3 C2 C55 C37 0.9(6) . . . . ?
C1 C2 C55 C37 -176.2(4) . . . . ?
C93 N42 C56 C61 -79.9(16) . . . . ?
C98 N42 C56 C61 -156.9(13) . . . . ?
C85 N42 C56 C61 48.4(14) . . . . ?
C93 N42 C56 C57 101.6(15) . . . . ?
C98 N42 C56 C57 24.6(16) . . . . ?
C85 N42 C56 C57 -130.2(12) . . . . ?
C61 C56 C57 C58 -5.3(13) . . . . ?
N42 C56 C57 C58 173.3(10) . . . . ?
C56 C57 C58 C59 4.1(12) . . . . ?
C57 C58 C59 C60 0.6(10) . . . . ?
C57 C58 C59 N1 -176.2(7) . . . . ?
C62 N1 C59 C60 28.6(9) . . . . ?
C63 N1 C59 C60 172.8(6) . . . . ?
C62 N1 C59 C58 -154.7(7) . . . . ?
C63 N1 C59 C58 -10.6(9) . . . . ?
C58 C59 C60 C61 -3.7(9) . . . . ?
N1 C59 C60 C61 173.1(6) . . . . ?
N42 C56 C61 C60 -176.6(9) . . . . ?
C57 C56 C61 C60 2.0(12) . . . . ?
C59 C60 C61 C56 2.3(11) . . . . ?
C163 N3 C64 C69 14.8(17) . . . . ?
C71 N3 C64 C69 160.4(12) . . . . ?
C163 N3 C64 C65 -169.9(12) . . . . ?
C71 N3 C64 C65 -24.3(16) . . . . ?
C69 C64 C65 C66 7.7(19) . . . . ?
N3 C64 C65 C66 -167.2(10) . . . . ?
C64 C65 C66 C67 -3.5(16) . . . . ?
C65 C66 C67 C68 3.1(16) . . . . ?
C65 C66 C67 N2 179.4(10) . . . . ?
C86 N2 C67 C66 -15.6(16) . . . . ?
C70 N2 C67 C66 -158.7(16) . . . . ?
C86 N2 C67 C68 160.9(11) . . . . ?
C70 N2 C67 C68 18(2) . . . . ?
C66 C67 C68 C69 -5.5(15) . . . . ?
N2 C67 C68 C69 178.3(10) . . . . ?
C65 C64 C69 C68 -10.2(18) . . . . ?
N3 C64 C69 C68 165.0(9) . . . . ?
C67 C68 C69 C64 9.0(16) . . . . ?
N7 N4 C72 C42 -18(3) . . . . ?
C78 N4 C72 C42 -45(4) . . . . ?
C96 N4 C72 C42 -178(2) . . . . ?
N7 N4 C72 C76 169.5(14) . . . . ?
C78 N4 C72 C76 143(2) . . . . ?
C96 N4 C72 C76 10(3) . . . . ?
C78 N4 C72 N7 -27(2) . . . . ?
C96 N4 C72 N7 -160(3) . . . . ?
C77 C42 C72 N4 -169(2) . . . . ?
C77 C42 C72 C76 2.8(19) . . . . ?
C77 C42 C72 N7 177.4(12) . . . . ?
C78 N7 C72 N4 29(2) . . . . ?
C79 N7 C72 N4 179(3) . . . . ?
C78 N7 C72 C42 -163(2) . . . . ?
N4 N7 C72 C42 168.5(17) . . . . ?
C79 N7 C72 C42 -12(3) . . . . ?
C78 N7 C72 C76 8(3) . . . . ?
N4 N7 C72 C76 -21(3) . . . . ?
C79 N7 C72 C76 158(3) . . . . ?
C81 N8 C74 C75 -175.9(19) . . . . ?
C82 N8 C74 C75 17(2) . . . . ?
C81 N8 C74 C77 -9(3) . . . . ?
C82 N8 C74 C77 -176.3(15) . . . . ?
C77 C74 C75 C76 5(3) . . . . ?
N8 C74 C75 C76 171.7(17) . . . . ?
C74 C75 C76 C72 -1(3) . . . . ?
N4 C72 C76 C75 171.6(15) . . . . ?
C42 C72 C76 C75 -3(2) . . . . ?
N7 C72 C76 C75 -172.2(19) . . . . ?
C72 C42 C77 C74 0.9(19) . . . . ?
C75 C74 C77 C42 -5(2) . . . . ?
N8 C74 C77 C42 -172.7(14) . . . . ?
C79 N7 C78 N4 178(2) . . . . ?
C72 N7 C78 N4 -22.0(17) . . . . ?
C72 N4 C78 N7 34(3) . . . . ?
C96 N4 C78 N7 175(2) . . . . ?
C41 C40 C80 C53 1.1(9) . . . . ?
C92 C53 C80 C40 -0.9(8) . . . . ?
C52 C53 C80 C40 176.1(5) . . . . ?
O14 C54 C83 N5 -179(3) . . . . ?
C91 N6 C87 C88 168.3(13) . . . . ?
C90 N6 C87 C88 -20(2) . . . . ?
C91 N6 C87 C89 -9(2) . . . 2 ?
C90 N6 C87 C89 162.6(15) . . . 2 ?
C89 C87 C88 C89 -0.9(16) 2 . . . ?
N6 C87 C88 C89 -178.4(11) . . . . ?
C87 C88 C89 C87 0.9(16) . . . 2 ?
C80 C53 C92 C43 -1.9(7) . . . . ?
C52 C53 C92 C43 -178.7(5) . . . . ?
C41 C43 C92 C53 4.4(7) . . . . ?
C44 C43 C92 C53 -175.7(4) . . . . ?
C56 N42 C93 C98 -95.3(12) . . . . ?
C85 N42 C93 C98 132.0(12) . . . . ?
MN2 O23 C95 N159 154(5) . . . . ?
C84 N159 C95 O23 164(5) . . . . ?
C73 N159 C95 O23 -12(6) . . . . ?
C56 N42 C98 C93 99.8(16) . . . . ?
C85 N42 C98 C93 -110.4(18) . . . . ?
C47 C46 C172 O17 -1.8(8) . . . . ?
C45 C46 C172 O17 178.5(5) . . . . ?
C47 C46 C172 C41 176.7(5) . . . . ?
C45 C46 C172 C41 -3.0(7) . . . . ?
C40 C41 C172 O17 4.1(9) . . . . ?
C43 C41 C172 O17 -177.3(6) . . . . ?
C40 C41 C172 C46 -174.4(5) . . . . ?
C43 C41 C172 C46 4.3(8) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.
#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Crystal sponge'
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
