# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1939088'
_audit_update_record             
;
2019-07-06 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            ' C70 H46 Mn N2 O10'
_chemical_formula_weight         1130.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.0175(4)
_cell_length_b                   23.2759(6)
_cell_length_c                   13.0686(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5480.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2109
_cell_measurement_theta_min      2.350
_cell_measurement_theta_max      20.564

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             2340
_exptl_transmission_factor_min   0.278
_exptl_transmission_factor_max   0.472
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    2.504
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23478
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.102
_diffrn_reflns_theta_max         62.449
_diffrn_reflns_theta_full        62.449
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8728
_reflns_number_gt                4817
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+1.2608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.083(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8728
_refine_ls_number_parameters     753
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.49668(5) 0.37847(3) 0.50008(12) 0.0212(3) Uani 1 1 d . . . . .
O1 O 0.4351(2) -0.57076(16) 0.3915(3) 0.0260(11) Uani 1 1 d . . . . .
O2 O 0.3129(2) -0.57981(16) 0.4145(4) 0.0330(12) Uani 1 1 d . . . . .
O3 O 0.4351(2) 0.30299(15) 0.4637(4) 0.0372(13) Uani 1 1 d . . . . .
O4 O 0.3158(2) 0.31565(16) 0.4227(4) 0.0382(13) Uani 1 1 d . . . . .
O5 O 0.5567(2) 0.45355(17) 0.5414(4) 0.0430(13) Uani 1 1 d . . . . .
O6 O 0.6715(2) 0.43909(16) 0.5980(4) 0.0352(12) Uani 1 1 d . . . . .
O7 O 0.6802(2) 1.33411(15) 0.5933(4) 0.0292(11) Uani 1 1 d . . . . .
O8 O 0.5576(2) 1.32494(16) 0.6068(3) 0.0245(11) Uani 1 1 d . . . . .
O9 O 0.4201(2) 0.3964(2) 0.6287(4) 0.0374(12) Uani 1 1 d . . . . .
O10 O 0.5738(2) 0.3592(2) 0.3763(4) 0.0373(12) Uani 1 1 d . . . . .
N1 N 0.6237(3) 0.3838(2) 0.2239(5) 0.0349(15) Uani 1 1 d . . . . .
N2 N 0.3774(3) 0.3623(2) 0.7797(5) 0.0331(14) Uani 1 1 d . . . . .
C1 C 0.6163(3) 0.4703(3) 0.5788(5) 0.0269(16) Uani 1 1 d . . . . .
C2 C 0.6240(3) 0.5335(2) 0.6008(5) 0.0199(15) Uani 1 1 d . . . . .
C3 C 0.5612(3) 0.5680(3) 0.5996(6) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.514061 0.551057 0.587340 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5661(4) 0.6262(2) 0.6158(6) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.522466 0.649101 0.616501 0.050 Uiso 1 1 calc R U . . .
C5 C 0.6348(3) 0.6511(2) 0.6311(5) 0.0256(17) Uani 1 1 d . . . . .
C6 C 0.6970(4) 0.6171(2) 0.6313(6) 0.041(2) Uani 1 1 d . . . . .
H6 H 0.744370 0.633974 0.641648 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6913(3) 0.5590(2) 0.6166(6) 0.0355(19) Uani 1 1 d . . . . .
H7 H 0.734937 0.535994 0.617477 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6404(3) 0.7132(3) 0.6422(5) 0.0296(17) Uani 1 1 d . . . . .
C9 C 0.6427(3) 0.7646(3) 0.6478(5) 0.0265(16) Uani 1 1 d . . . . .
C10 C 0.6454(3) 0.8259(2) 0.6515(5) 0.0216(15) Uani 1 1 d . . . . .
C11 C 0.5781(3) 0.8577(2) 0.6505(5) 0.0211(15) Uani 1 1 d . . . . .
C12 C 0.5075(3) 0.8298(3) 0.6472(5) 0.0283(16) Uani 1 1 d . . . . .
H12 H 0.505174 0.788996 0.646267 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4440(4) 0.8607(3) 0.6453(6) 0.0382(19) Uani 1 1 d . . . . .
H13 H 0.397696 0.841276 0.642369 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4454(4) 0.9209(3) 0.6475(6) 0.0366(18) Uani 1 1 d . . . . .
H14 H 0.400193 0.941877 0.646903 0.044 Uiso 1 1 calc R U . . .
C15 C 0.5107(3) 0.9489(3) 0.6506(5) 0.0308(17) Uani 1 1 d . . . . .
H15 H 0.510859 0.989737 0.652803 0.037 Uiso 1 1 calc R U . . .
C16 C 0.5799(3) 0.9186(2) 0.6506(5) 0.0216(15) Uani 1 1 d . . . . .
C17 C 0.6490(3) 0.9475(2) 0.6498(5) 0.0196(15) Uani 1 1 d . . . . .
C18 C 0.7161(3) 0.9161(2) 0.6557(5) 0.0214(15) Uani 1 1 d . . . . .
C19 C 0.7864(3) 0.9442(2) 0.6617(5) 0.0287(16) Uani 1 1 d . . . . .
H19 H 0.788705 0.985000 0.660364 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8498(3) 0.9133(3) 0.6694(6) 0.0343(18) Uani 1 1 d . . . . .
H20 H 0.896130 0.932694 0.673627 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8482(4) 0.8532(3) 0.6711(5) 0.0320(17) Uani 1 1 d . . . . .
H21 H 0.893212 0.832265 0.677358 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7827(3) 0.8246(2) 0.6638(5) 0.0261(16) Uani 1 1 d . . . . .
H22 H 0.782548 0.783745 0.663398 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7139(3) 0.8550(2) 0.6568(5) 0.0211(15) Uani 1 1 d . . . . .
C24 C 0.6501(3) 1.0087(3) 0.6441(5) 0.0257(16) Uani 1 1 d . . . . .
C25 C 0.6489(3) 1.0603(3) 0.6380(5) 0.0244(16) Uani 1 1 d . . . . .
C26 C 0.6433(3) 1.1215(2) 0.6307(5) 0.0212(16) Uani 1 1 d . . . . .
C27 C 0.5736(3) 1.1472(2) 0.6253(5) 0.0242(16) Uani 1 1 d . . . . .
H27 H 0.530203 1.124094 0.626465 0.029 Uiso 1 1 calc R U . . .
C28 C 0.5674(3) 1.2057(2) 0.6184(5) 0.0240(16) Uani 1 1 d . . . . .
H28 H 0.519547 1.222775 0.616438 0.029 Uiso 1 1 calc R U . . .
C29 C 0.6300(3) 1.2404(2) 0.6140(5) 0.0190(15) Uani 1 1 d . . . . .
C30 C 0.6999(3) 1.2152(2) 0.6180(5) 0.0184(15) Uani 1 1 d . . . . .
H30 H 0.743198 1.238421 0.614786 0.022 Uiso 1 1 calc R U . . .
C31 C 0.7062(3) 1.1564(2) 0.6266(5) 0.0223(16) Uani 1 1 d . . . . .
H31 H 0.754042 1.139321 0.629707 0.027 Uiso 1 1 calc R U . . .
C32 C 0.6207(3) 1.3039(2) 0.6041(5) 0.0208(15) Uani 1 1 d . . . . .
C33 C 0.3734(4) 0.2846(2) 0.4364(5) 0.0237(15) Uani 1 1 d . . . . .
C34 C 0.3650(3) 0.2212(2) 0.4240(5) 0.0188(15) Uani 1 1 d . . . . .
C35 C 0.2966(3) 0.1950(2) 0.4145(5) 0.0220(15) Uani 1 1 d . . . . .
H35 H 0.252993 0.217956 0.412879 0.026 Uiso 1 1 calc R U . . .
C36 C 0.2905(3) 0.1363(2) 0.4072(5) 0.0242(15) Uani 1 1 d . . . . .
H36 H 0.242857 0.119111 0.400886 0.029 Uiso 1 1 calc R U . . .
C37 C 0.3534(3) 0.1020(2) 0.4092(5) 0.0210(16) Uani 1 1 d . . . . .
C38 C 0.4231(3) 0.1285(2) 0.4165(5) 0.0258(17) Uani 1 1 d . . . . .
H38 H 0.466793 0.105641 0.416092 0.031 Uiso 1 1 calc R U . . .
C39 C 0.4286(3) 0.1867(3) 0.4242(5) 0.0241(16) Uani 1 1 d . . . . .
H39 H 0.476151 0.204028 0.429749 0.029 Uiso 1 1 calc R U . . .
C40 C 0.3496(3) 0.0406(3) 0.4036(5) 0.0239(15) Uani 1 1 d . . . . .
C41 C 0.3490(3) -0.0112(3) 0.3979(5) 0.0214(15) Uani 1 1 d . . . . .
C42 C 0.3479(3) -0.0724(2) 0.3912(5) 0.0229(16) Uani 1 1 d . . . . .
C43 C 0.4157(3) -0.1027(2) 0.3889(5) 0.0226(15) Uani 1 1 d . . . . .
C44 C 0.4859(3) -0.0743(3) 0.3923(5) 0.0300(17) Uani 1 1 d . . . . .
H44 H 0.487448 -0.033552 0.394369 0.036 Uiso 1 1 calc R U . . .
C45 C 0.5501(4) -0.1042(3) 0.3926(5) 0.0356(17) Uani 1 1 d . . . . .
H45 H 0.596134 -0.084335 0.394269 0.043 Uiso 1 1 calc R U . . .
C46 C 0.5493(4) -0.1647(3) 0.3905(6) 0.0354(18) Uani 1 1 d . . . . .
H46 H 0.594743 -0.185317 0.391915 0.042 Uiso 1 1 calc R U . . .
C47 C 0.4837(3) -0.1939(3) 0.3864(5) 0.0310(17) Uani 1 1 d . . . . .
H47 H 0.484175 -0.234653 0.384194 0.037 Uiso 1 1 calc R U . . .
C48 C 0.4145(3) -0.1643(2) 0.3854(5) 0.0233(16) Uani 1 1 d . . . . .
C49 C 0.3464(3) -0.1937(2) 0.3807(5) 0.0228(16) Uani 1 1 d . . . . .
C50 C 0.2782(3) -0.1628(2) 0.3793(5) 0.0219(15) Uani 1 1 d . . . . .
C51 C 0.2090(4) -0.1910(3) 0.3716(5) 0.0310(17) Uani 1 1 d . . . . .
H51 H 0.207482 -0.231724 0.369136 0.037 Uiso 1 1 calc R U . . .
C52 C 0.1449(4) -0.1609(3) 0.3678(5) 0.0345(19) Uani 1 1 d . . . . .
H52 H 0.099058 -0.180636 0.361238 0.041 Uiso 1 1 calc R U . . .
C53 C 0.1455(4) -0.1002(3) 0.3734(6) 0.0354(19) Uani 1 1 d . . . . .
H53 H 0.100146 -0.079435 0.371589 0.043 Uiso 1 1 calc R U . . .
C54 C 0.2105(3) -0.0717(3) 0.3814(5) 0.0286(16) Uani 1 1 d . . . . .
H54 H 0.210180 -0.030972 0.385220 0.034 Uiso 1 1 calc R U . . .
C55 C 0.2793(3) -0.1015(2) 0.3843(5) 0.0198(15) Uani 1 1 d . . . . .
C56 C 0.3449(3) -0.2549(3) 0.3768(5) 0.0275(16) Uani 1 1 d . . . . .
C57 C 0.3457(3) -0.3065(3) 0.3724(5) 0.0288(17) Uani 1 1 d . . . . .
C58 C 0.3486(3) -0.3678(2) 0.3721(5) 0.0258(16) Uani 1 1 d . . . . .
C59 C 0.4169(4) -0.3949(3) 0.3519(6) 0.040(2) Uani 1 1 d . . . . .
H59 H 0.458936 -0.372631 0.333078 0.048 Uiso 1 1 calc R U . . .
C60 C 0.4226(3) -0.4539(2) 0.3596(6) 0.0348(19) Uani 1 1 d . . . . .
H60 H 0.469255 -0.471858 0.349019 0.042 Uiso 1 1 calc R U . . .
C61 C 0.3612(3) -0.4871(2) 0.3826(5) 0.0189(15) Uani 1 1 d . . . . .
C62 C 0.2932(3) -0.4603(2) 0.3979(5) 0.0251(16) Uani 1 1 d . . . . .
H62 H 0.250438 -0.482885 0.411803 0.030 Uiso 1 1 calc R U . . .
C63 C 0.2868(3) -0.4014(2) 0.3930(5) 0.0275(16) Uani 1 1 d . . . . .
H63 H 0.239968 -0.383743 0.404038 0.033 Uiso 1 1 calc R U . . .
C64 C 0.3710(4) -0.5502(2) 0.3965(5) 0.0244(16) Uani 1 1 d . . . . .
C65 C 0.5875(3) 0.3951(3) 0.3098(6) 0.0331(18) Uani 1 1 d . . . . .
H65 H 0.571148 0.433414 0.320835 0.040 Uiso 1 1 calc R U . . .
C66 C 0.6425(4) 0.4289(3) 0.1519(7) 0.056(2) Uani 1 1 d . . . . .
H66A H 0.628174 0.417078 0.082649 0.084 Uiso 1 1 calc R U . . .
H66B H 0.696034 0.436078 0.154045 0.084 Uiso 1 1 calc R U . . .
H66C H 0.615824 0.464181 0.170214 0.084 Uiso 1 1 calc R U . . .
C67 C 0.6485(4) 0.3263(3) 0.2023(7) 0.060(2) Uani 1 1 d . . . . .
H67A H 0.638086 0.316996 0.130547 0.090 Uiso 1 1 calc R U . . .
H67B H 0.622331 0.299131 0.246785 0.090 Uiso 1 1 calc R U . . .
H67C H 0.702033 0.323561 0.214727 0.090 Uiso 1 1 calc R U . . .
C68 C 0.4057(3) 0.3564(3) 0.6884(6) 0.0320(18) Uani 1 1 d . . . . .
H68 H 0.416121 0.318454 0.665822 0.038 Uiso 1 1 calc R U . . .
C69 C 0.3617(4) 0.4186(3) 0.8216(7) 0.052(2) Uani 1 1 d . . . . .
H69A H 0.374955 0.448075 0.771337 0.077 Uiso 1 1 calc R U . . .
H69B H 0.390849 0.424248 0.884096 0.077 Uiso 1 1 calc R U . . .
H69C H 0.308727 0.421426 0.837712 0.077 Uiso 1 1 calc R U . . .
C70 C 0.3620(4) 0.3124(3) 0.8432(7) 0.056(2) Uani 1 1 d . . . . .
H70A H 0.309808 0.313018 0.864391 0.084 Uiso 1 1 calc R U . . .
H70B H 0.393887 0.313278 0.903869 0.084 Uiso 1 1 calc R U . . .
H70C H 0.371818 0.277315 0.804033 0.084 Uiso 1 1 calc R U . . .


_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 O5 2.124(4) . ?
Mn1 O3 2.131(4) . ?
Mn1 O1 2.154(4) 1_565 ?
Mn1 O8 2.168(4) 1_545 ?
Mn1 O10 2.179(5) . ?
Mn1 O9 2.215(5) . ?
O1 C64 1.251(7) . ?
O2 C64 1.276(7) . ?
O3 C33 1.244(7) . ?
O4 C33 1.277(7) . ?
O5 C1 1.243(7) . ?
O6 C1 1.257(7) . ?
O7 C32 1.288(7) . ?
O8 C32 1.239(7) . ?
O9 C68 1.243(8) . ?
O10 C65 1.231(8) . ?
N1 C65 1.325(9) . ?
N1 C67 1.439(9) . ?
N1 C66 1.451(9) . ?
N2 C68 1.304(9) . ?
N2 C69 1.447(8) . ?
N2 C70 1.454(9) . ?
C1 C2 1.505(8) . ?
C2 C7 1.366(8) . ?
C2 C3 1.386(8) . ?
C3 C4 1.374(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(8) . ?
C5 C8 1.456(9) . ?
C6 C7 1.370(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.198(8) . ?
C9 C10 1.428(9) . ?
C10 C23 1.411(8) . ?
C10 C11 1.421(8) . ?
C11 C16 1.417(8) . ?
C11 C12 1.429(8) . ?
C12 C13 1.351(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.346(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.434(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.415(8) . ?
C17 C18 1.414(8) . ?
C17 C24 1.427(8) . ?
C18 C23 1.423(8) . ?
C18 C19 1.428(8) . ?
C19 C20 1.355(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.359(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.430(8) . ?
C22 H22 0.9500 . ?
C24 C25 1.205(8) . ?
C25 C26 1.429(8) . ?
C26 C27 1.393(8) . ?
C26 C31 1.395(8) . ?
C27 C28 1.368(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(8) . ?
C29 C32 1.494(8) . ?
C30 C31 1.379(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 C34 1.493(8) . ?
C34 C35 1.381(8) . ?
C34 C39 1.400(8) . ?
C35 C36 1.374(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.402(8) . ?
C37 C40 1.431(9) . ?
C38 C39 1.362(8) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.210(8) . ?
C41 C42 1.426(8) . ?
C42 C43 1.411(8) . ?
C42 C55 1.413(8) . ?
C43 C44 1.428(8) . ?
C43 C48 1.434(8) . ?
C44 C45 1.350(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.407(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.364(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.425(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.406(8) . ?
C49 C56 1.424(8) . ?
C49 C50 1.425(8) . ?
C50 C51 1.412(8) . ?
C50 C55 1.427(7) . ?
C51 C52 1.351(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.414(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.348(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.422(8) . ?
C54 H54 0.9500 . ?
C56 C57 1.204(8) . ?
C57 C58 1.427(9) . ?
C58 C63 1.389(8) . ?
C58 C59 1.407(9) . ?
C59 C60 1.381(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.383(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.391(8) . ?
C61 C64 1.491(8) . ?
C62 C63 1.376(7) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mn1 O3 178.1(2) . . ?
O5 Mn1 O1 88.75(16) . 1_565 ?
O3 Mn1 O1 92.15(16) . 1_565 ?
O5 Mn1 O8 92.97(16) . 1_545 ?
O3 Mn1 O8 86.15(15) . 1_545 ?
O1 Mn1 O8 178.18(17) 1_565 1_545 ?
O5 Mn1 O10 91.95(18) . . ?
O3 Mn1 O10 89.79(18) . . ?
O1 Mn1 O10 87.27(17) 1_565 . ?
O8 Mn1 O10 92.08(17) 1_545 . ?
O5 Mn1 O9 88.21(19) . . ?
O3 Mn1 O9 90.03(18) . . ?
O1 Mn1 O9 94.35(17) 1_565 . ?
O8 Mn1 O9 86.30(17) 1_545 . ?
O10 Mn1 O9 178.4(2) . . ?
C64 O1 Mn1 130.5(4) . 1_545 ?
C33 O3 Mn1 144.3(4) . . ?
C1 O5 Mn1 143.0(4) . . ?
C32 O8 Mn1 132.3(4) . 1_565 ?
C68 O9 Mn1 117.8(4) . . ?
C65 O10 Mn1 120.8(4) . . ?
C65 N1 C67 120.3(6) . . ?
C65 N1 C66 121.3(6) . . ?
C67 N1 C66 118.3(7) . . ?
C68 N2 C69 121.2(6) . . ?
C68 N2 C70 120.8(6) . . ?
C69 N2 C70 118.0(7) . . ?
O5 C1 O6 125.4(5) . . ?
O5 C1 C2 117.5(5) . . ?
O6 C1 C2 117.1(5) . . ?
C7 C2 C3 118.4(5) . . ?
C7 C2 C1 122.3(5) . . ?
C3 C2 C1 119.2(5) . . ?
C4 C3 C2 121.1(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.6(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.2(5) . . ?
C6 C5 C8 121.1(6) . . ?
C4 C5 C8 119.6(6) . . ?
C7 C6 C5 120.7(6) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C2 C7 C6 121.0(6) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C5 176.9(7) . . ?
C8 C9 C10 178.5(7) . . ?
C23 C10 C11 119.8(5) . . ?
C23 C10 C9 120.8(5) . . ?
C11 C10 C9 119.4(5) . . ?
C16 C11 C10 120.1(5) . . ?
C16 C11 C12 118.4(5) . . ?
C10 C11 C12 121.5(5) . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.1(6) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 121.4(6) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C11 119.7(5) . . ?
C17 C16 C15 122.1(5) . . ?
C11 C16 C15 118.2(5) . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 C24 120.4(5) . . ?
C16 C17 C24 119.2(5) . . ?
C17 C18 C23 119.5(5) . . ?
C17 C18 C19 121.7(5) . . ?
C23 C18 C19 118.8(5) . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 121.0(6) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 120.5(6) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.9(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C10 C23 C18 120.3(5) . . ?
C10 C23 C22 121.5(5) . . ?
C18 C23 C22 118.2(5) . . ?
C25 C24 C17 177.9(7) . . ?
C24 C25 C26 177.1(6) . . ?
C27 C26 C31 118.6(5) . . ?
C27 C26 C25 119.7(5) . . ?
C31 C26 C25 121.7(5) . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C30 119.3(5) . . ?
C28 C29 C32 119.2(5) . . ?
C30 C29 C32 121.5(5) . . ?
C31 C30 C29 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C26 121.0(5) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
O8 C32 O7 123.5(5) . . ?
O8 C32 C29 119.4(5) . . ?
O7 C32 C29 117.1(5) . . ?
O3 C33 O4 124.9(5) . . ?
O3 C33 C34 117.5(5) . . ?
O4 C33 C34 117.5(5) . . ?
C35 C34 C39 118.5(5) . . ?
C35 C34 C33 122.5(5) . . ?
C39 C34 C33 119.0(5) . . ?
C36 C35 C34 121.1(5) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 120.4(5) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 118.7(5) . . ?
C36 C37 C40 122.3(5) . . ?
C38 C37 C40 119.0(5) . . ?
C39 C38 C37 120.5(5) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C34 120.7(5) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
C41 C40 C37 177.8(6) . . ?
C40 C41 C42 179.8(7) . . ?
C43 C42 C55 121.1(5) . . ?
C43 C42 C41 119.3(5) . . ?
C55 C42 C41 119.7(5) . . ?
C42 C43 C44 122.3(5) . . ?
C42 C43 C48 119.2(5) . . ?
C44 C43 C48 118.5(5) . . ?
C45 C44 C43 121.4(6) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 120.4(6) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120.5(6) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 121.2(6) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C49 C48 C47 121.9(5) . . ?
C49 C48 C43 120.1(5) . . ?
C47 C48 C43 118.0(6) . . ?
C48 C49 C56 120.3(5) . . ?
C48 C49 C50 120.4(5) . . ?
C56 C49 C50 119.2(5) . . ?
C51 C50 C49 121.8(5) . . ?
C51 C50 C55 118.7(5) . . ?
C49 C50 C55 119.5(5) . . ?
C52 C51 C50 121.1(6) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C53 120.6(6) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C54 C53 C52 120.1(6) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 121.3(5) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C42 C55 C54 122.1(5) . . ?
C42 C55 C50 119.7(5) . . ?
C54 C55 C50 118.3(5) . . ?
C57 C56 C49 178.1(7) . . ?
C56 C57 C58 177.1(7) . . ?
C63 C58 C59 119.0(5) . . ?
C63 C58 C57 122.2(6) . . ?
C59 C58 C57 118.8(5) . . ?
C60 C59 C58 119.8(6) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C59 C60 C61 120.9(6) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C60 C61 C62 119.0(5) . . ?
C60 C61 C64 118.9(5) . . ?
C62 C61 C64 122.0(5) . . ?
C63 C62 C61 120.9(5) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C58 120.3(6) . . ?
C62 C63 H63 119.9 . . ?
C58 C63 H63 119.9 . . ?
O1 C64 O2 124.2(5) . . ?
O1 C64 C61 118.6(5) . . ?
O2 C64 C61 117.2(5) . . ?
O10 C65 N1 124.2(6) . . ?
O10 C65 H65 117.9 . . ?
N1 C65 H65 117.9 . . ?
N1 C66 H66A 109.5 . . ?
N1 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N1 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N1 C67 H67A 109.5 . . ?
N1 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N1 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O9 C68 N2 125.2(6) . . ?
O9 C68 H68 117.4 . . ?
N2 C68 H68 117.4 . . ?
N2 C69 H69A 109.5 . . ?
N2 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N2 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N2 C70 H70A 109.5 . . ?
N2 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N2 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.040



