# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_MIL-101(Mn)
_database_code_depnum_ccdc_archive 'CCDC 2190013'
loop_
_audit_author_name
_audit_author_address
'Yonghong Xiao'
;Shantou University
China
;
_audit_update_record             
;
2022-07-13 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2022-02-08
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C458 H308 Mn51 N10 O248'
_chemical_formula_sum            'C458 H308 Mn51 N10 O248'
_chemical_formula_weight         12721.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         C152.7H96.7Mn17N3.3O82.7
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Mn Mn -0.5299 2.8052 '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'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/4, z+1/4'
'-x+1/4, -y+1/4, z'
'y+1/4, -x, z+1/4'
'x+1/4, -z, y+1/4'
'x, -y+1/4, -z+1/4'
'x+1/4, z+1/4, -y'
'z+1/4, y+1/4, -x'
'-x+1/4, y, -z+1/4'
'-z, y+1/4, x+1/4'
'z, x, y'
'y, z, x'
'-y+1/4, -z+1/4, x'
'z, -x+1/4, -y+1/4'
'-y+1/4, z, -x+1/4'
'-z+1/4, -x+1/4, y'
'-z+1/4, x, -y+1/4'
'y, -z+1/4, -x+1/4'
'y+1/4, x+1/4, -z'
'-y, -x, -z'
'-x, z+1/4, y+1/4'
'-x, -z, -y'
'z+1/4, -y, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+3/4, z+3/4'
'-x+1/4, -y+3/4, z+1/2'
'y+1/4, -x+1/2, z+3/4'
'x+1/4, -z+1/2, y+3/4'
'x, -y+3/4, -z+3/4'
'x+1/4, z+3/4, -y+1/2'
'z+1/4, y+3/4, -x+1/2'
'-x+1/4, y+1/2, -z+3/4'
'-z, y+3/4, x+3/4'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y+1/4, -z+3/4, x+1/2'
'z, -x+3/4, -y+3/4'
'-y+1/4, z+1/2, -x+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, -z+3/4, -x+3/4'
'y+1/4, x+3/4, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+3/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x+1/4, z+3/4'
'-x+3/4, -y+1/4, z+1/2'
'y+3/4, -x, z+3/4'
'x+3/4, -z, y+3/4'
'x+1/2, -y+1/4, -z+3/4'
'x+3/4, z+1/4, -y+1/2'
'z+3/4, y+1/4, -x+1/2'
'-x+3/4, y, -z+3/4'
'-z+1/2, y+1/4, x+3/4'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+3/4, -z+1/4, x+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-y+3/4, z, -x+3/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+3/4, x, -y+3/4'
'y+1/2, -z+1/4, -x+3/4'
'y+3/4, x+1/4, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z+1/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'z+3/4, -y, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+3/4, z+1/4'
'-x+3/4, -y+3/4, z'
'y+3/4, -x+1/2, z+1/4'
'x+3/4, -z+1/2, y+1/4'
'x+1/2, -y+3/4, -z+1/4'
'x+3/4, z+3/4, -y'
'z+3/4, y+3/4, -x'
'-x+3/4, y+1/2, -z+1/4'
'-z+1/2, y+3/4, x+1/4'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+3/4, -z+3/4, x'
'z+1/2, -x+3/4, -y+1/4'
'-y+3/4, z+1/2, -x+1/4'
'-z+3/4, -x+3/4, y'
'-z+3/4, x+1/2, -y+1/4'
'y+1/2, -z+3/4, -x+1/4'
'y+3/4, x+3/4, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'z+3/4, -y+1/2, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x-1/4, -z-1/4'
'x-1/4, y-1/4, -z'
'-y-1/4, x, -z-1/4'
'-x-1/4, z, -y-1/4'
'-x, y-1/4, z-1/4'
'-x-1/4, -z-1/4, y'
'-z-1/4, -y-1/4, x'
'x-1/4, -y, z-1/4'
'z, -y-1/4, -x-1/4'
'-z, -x, -y'
'-y, -z, -x'
'y-1/4, z-1/4, -x'
'-z, x-1/4, y-1/4'
'y-1/4, -z, x-1/4'
'z-1/4, x-1/4, -y'
'z-1/4, -x, y-1/4'
'-y, z-1/4, x-1/4'
'-y-1/4, -x-1/4, z'
'y, x, z'
'x, -z-1/4, -y-1/4'
'x, z, y'
'-z-1/4, y, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/4, -z+1/4'
'x-1/4, y+1/4, -z+1/2'
'-y-1/4, x+1/2, -z+1/4'
'-x-1/4, z+1/2, -y+1/4'
'-x, y+1/4, z+1/4'
'-x-1/4, -z+1/4, y+1/2'
'-z-1/4, -y+1/4, x+1/2'
'x-1/4, -y+1/2, z+1/4'
'z, -y+1/4, -x+1/4'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y-1/4, z+1/4, -x+1/2'
'-z, x+1/4, y+1/4'
'y-1/4, -z+1/2, x+1/4'
'z-1/4, x+1/4, -y+1/2'
'z-1/4, -x+1/2, y+1/4'
'-y, z+1/4, x+1/4'
'-y-1/4, -x+1/4, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-z-1/4, y+1/2, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x-1/4, -z+1/4'
'x+1/4, y-1/4, -z+1/2'
'-y+1/4, x, -z+1/4'
'-x+1/4, z, -y+1/4'
'-x+1/2, y-1/4, z+1/4'
'-x+1/4, -z-1/4, y+1/2'
'-z+1/4, -y-1/4, x+1/2'
'x+1/4, -y, z+1/4'
'z+1/2, -y-1/4, -x+1/4'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/4, z-1/4, -x+1/2'
'-z+1/2, x-1/4, y+1/4'
'y+1/4, -z, x+1/4'
'z+1/4, x-1/4, -y+1/2'
'z+1/4, -x, y+1/4'
'-y+1/2, z-1/4, x+1/4'
'-y+1/4, -x-1/4, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z-1/4, -y+1/4'
'x+1/2, z, y+1/2'
'-z+1/4, y, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/4, -z-1/4'
'x+1/4, y+1/4, -z'
'-y+1/4, x+1/2, -z-1/4'
'-x+1/4, z+1/2, -y-1/4'
'-x+1/2, y+1/4, z-1/4'
'-x+1/4, -z+1/4, y'
'-z+1/4, -y+1/4, x'
'x+1/4, -y+1/2, z-1/4'
'z+1/2, -y+1/4, -x-1/4'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/4, z+1/4, -x'
'-z+1/2, x+1/4, y-1/4'
'y+1/4, -z+1/2, x-1/4'
'z+1/4, x+1/4, -y'
'z+1/4, -x+1/2, y-1/4'
'-y+1/2, z+1/4, x-1/4'
'-y+1/4, -x+1/4, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-z+1/4, y+1/2, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   90.5152(12)
_cell_length_b                   90.5152(12)
_cell_length_c                   90.5152(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     741591(28)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    6760
_cell_measurement_temperature    259.99(10)
_cell_measurement_theta_max      35.3530
_cell_measurement_theta_min      2.9320
_shelx_estimated_absorpt_T_max   0.633
_shelx_estimated_absorpt_T_min   0.589
_exptl_absorpt_coefficient_mu    2.962
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent dark green'
_exptl_crystal_density_diffrn    0.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             102160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       104
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       105
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            134206
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        63.683
_diffrn_reflns_theta_max         63.683
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      259.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  -6.00   0.25   15.00    --    0.00  77.00-150.00  100
  2  ω     64.00 146.00   0.25   20.00    --   79.60  77.00 -30.00  328
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0026039000
_diffrn_orient_matrix_UB_12      -0.0153643000
_diffrn_orient_matrix_UB_13      -0.0068653000
_diffrn_orient_matrix_UB_21      -0.0137572000
_diffrn_orient_matrix_UB_22      -0.0059816000
_diffrn_orient_matrix_UB_23      0.0080260000
_diffrn_orient_matrix_UB_31      -0.0096622000
_diffrn_orient_matrix_UB_32      0.0043281000
_diffrn_orient_matrix_UB_33      -0.0133235000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8705
_reflns_number_total             26443
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.399
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0000014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         26443
_refine_ls_number_restraints     764
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.1098
_refine_ls_restrained_S_all      4.800
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3068
_refine_ls_wR_factor_ref         0.3626
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C8-C3 = C3-C2
 1.51 with sigma of 0.01
 O1-C3
 1.22 with sigma of 0.01
 C9-C8 = C5-C4
 1.52 with sigma of 0.01
 C1-C1_$1 = C2_$2-C1_$1 = C2-C1 = C1_$3-C1_$2 = C2-C1_$3 = C2-C1
 1.39 with sigma of 0.01
 O1_$3-O1
 2.22 with sigma of 0.01
 C50-Mn6 \\sim Mn6-C54
 with sigma of 0.02
 C23-Mn3 \\sim Mn3-C19
 with sigma of 0.02
 C5-O3 \\sim O1-C2
 with sigma of 0.01
 C6-O3 \\sim O1-C1
 with sigma of 0.01
 C1-C3 \\sim C6-C4
 with sigma of 0.01
 C28-C27 \\sim C27-C26 \\sim C25-C26 \\sim C17-C18
 with sigma of 0.01
3. Restrained planarity
 N1, C18, C17, C16, C15, C14, Mn2
 with sigma of 0.01
4. Rigid bond restraints
 N3, C50, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N2, C23, C22, C21, C20, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1, C18, C17, C16, C15, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C33, C32, C31, C37, C36, C34, C35, O15, O16, C30, O11, O10
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 O3, C8, C7, C6, C4, C5, C9, O4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N3 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with sigma of 1
and sigma for terminal atoms of 2 within 2A
N2 \\sim C23 \\sim C22 \\sim C21 \\sim C20 \\sim C19: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
N1 \\sim C18 \\sim C17 \\sim C16 \\sim C15 \\sim C14: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C34 \\sim C31 \\sim C37 \\sim C36 \\sim C33 \\sim C32 \\sim C35 \\sim O15 \\sim
O16 \\sim C30 \\sim O11 \\sim O10: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
O3 \\sim C8 \\sim C7 \\sim C6 \\sim C4 \\sim C5 \\sim C9 \\sim O4: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C38 \\sim C39 \\sim C40 \\sim C41: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C9 \\sim C8 \\sim C7 \\sim C6 \\sim C5 \\sim C4: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002 within 2A
Uanis(N3) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(N2) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(N1) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C34) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(O15) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(O11)
\\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.03 and sigma for terminal
atoms of 0.06
Uanis(C7) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(O3)
\\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(C31) = Uanis(C32)
Uanis(C34) = Uanis(C33)
6. Rigid body (RIGU) restrains
 N3, C50, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N2, C23, C22, C21, C20, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1, C18, C17, C16, C15, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O10, O16, O15, O11, C34, C35, C31, C37, C36, C33, C32, C30
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
7. Others
 Fixed Sof: N3(0.25) C50(0.25) H50(0.25) C51(0.25) H51(0.25) C52(0.25)
 H52(0.25) C53(0.25) H53(0.25) C54(0.25) H54(0.25) H2WA(0.5) H2WB(0.5)
 N1(0.33333) C18(0.33333) H18(0.33333) C17(0.33333) H17(0.33333) C16(0.33333)
 H16(0.33333) C15(0.33333) H15(0.33333) C14(0.33333) H14(0.33333) H1WA(0.5)
 H1WB(0.5) N2(0.25) C23(0.25) H23(0.25) C22(0.25) H22(0.25) C21(0.25) H21(0.25)
 C20(0.25) H20(0.25) C19(0.25) H19(0.25) H3WA(0.25) H3WB(0.25)
8.a Riding coordinates:
 O2W(H2WA,H2WB), O4W(H4WA,H4WB), O1W(H1WA,H1WB), O3W(H3WA,H3WB)
8.b Aromatic/amide H refined with riding coordinates:
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C18(H18), C17(H17),
 C16(H16), C15(H15), C14(H14), C44(H44), C49(H49), C38(H38), C40(H40), C37(H37),
  C10(H10), C36(H36), C12(H12), C33(H33), C32(H32), C7(H7), C6(H6), C26(H26),
 C27(H27), C48(H48), C45(H45), C23(H23), C22(H22), C21(H21), C20(H20), C19(H19),
  C1(H1)
8.c Fitted hexagon refined as free rotating group:
 N3(C50,C51,C52,C53,C54), N1(C18,C17,C16,C15,C14), N2(C23,C22,C21,C20,C19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Mn6 Mn 0.500000 0.35625(2) 0.14375(2) 0.0905(5) Uani 1 2 d DS T P . .
Mn7 Mn 0.51122(2) 0.32362(2) 0.15496(2) 0.1023(4) Uani 1 1 d . . . . .
Mn4 Mn 0.61229(2) 0.38465(2) 0.11229(2) 0.0984(5) Uani 1 2 d S T P . .
Mn5 Mn 0.625000 0.35208(3) 0.125000 0.1056(8) Uani 1 4 d S T P . .
Mn1 Mn 0.59589(3) 0.57000(2) 0.18000(2) 0.1533(9) Uani 1 2 d S T P . .
Mn2 Mn 0.56974(2) 0.45741(2) 0.20623(2) 0.1198(5) Uani 1 1 d . . . . .
Mn3 Mn 0.53493(2) 0.45098(2) 0.21507(2) 0.1149(6) Uani 1 2 d DS T P . .
O7 O 0.54941(4) 0.45511(6) 0.20059(4) 0.0836(15) Uani 1 2 d S T P B .
O19 O 0.500000 0.34217(4) 0.15783(4) 0.0747(14) Uani 1 2 d S T P . .
O6 O 0.54232(8) 0.46621(6) 0.22994(7) 0.157(2) Uani 1 1 d . . . . .
O10 O 0.53158(7) 0.43882(6) 0.18047(6) 0.152(2) Uani 1 1 d . U . . .
O16 O 0.50534(6) 0.37228(5) 0.15715(6) 0.1271(16) Uani 1 1 d . U . . .
O12 O 0.625000 0.37485(8) 0.125000 0.081(2) Uani 1 4 d S T P . .
O15 O 0.49623(6) 0.36726(5) 0.17874(6) 0.1261(15) Uani 1 1 d . U . . .
O9 O 0.60492(6) 0.39975(6) 0.12821(6) 0.1355(19) Uani 1 1 d . . . . .
O14 O 0.60198(6) 0.35084(6) 0.12567(7) 0.134(2) Uani 1 1 d . . . . .
N3 N 0.500000 0.37241(10) 0.12759(10) 0.1047(15) Uani 0.5 2 d GS TU P . .
C50 C 0.51177(8) 0.38227(13) 0.12736(12) 0.1082(18) Uani 0.25 1 d DG U P A -1
H50 H 0.520324 0.380184 0.132649 0.130 Uiso 0.25 1 calc R U P A -1
C51 C 0.51074(17) 0.39526(12) 0.11923(14) 0.1080(18) Uani 0.25 1 d G U P A -1
H51 H 0.518613 0.401863 0.119085 0.130 Uiso 0.25 1 calc R U P A -1
C52 C 0.4980(2) 0.39838(13) 0.11133(9) 0.1090(19) Uani 0.25 1 d G U P A -1
H52 H 0.497266 0.407074 0.105890 0.131 Uiso 0.25 1 calc R U P A -1
C53 C 0.48619(15) 0.38852(18) 0.11155(12) 0.1076(18) Uani 0.25 1 d G U P A -1
H53 H 0.477629 0.390606 0.106262 0.129 Uiso 0.25 1 calc R U P A -1
C54 C 0.48721(6) 0.37553(14) 0.11968(11) 0.1080(18) Uani 0.25 1 d DG U P A -1
H54 H 0.479339 0.368927 0.119827 0.130 Uiso 0.25 1 calc R U P A -1
O2W O 0.59873(7) 0.39527(9) 0.09873(7) 0.172(3) Uani 1 2 d S T P . .
H2WA H 0.591553 0.400880 0.100930 0.258 Uiso 0.5 1 d R U P . .
H2WB H 0.598793 0.395220 0.089270 0.258 Uiso 0.5 1 d R U P . .
O20 O 0.48029(5) 0.32349(6) 0.17607(6) 0.1168(15) Uani 1 1 d . . . . .
O21 O 0.49352(5) 0.31046(5) 0.16084(6) 0.1241(16) Uani 1 1 d . . . . .
O18 O 0.53006(5) 0.33381(7) 0.14808(7) 0.136(2) Uani 1 1 d . . . . .
O17 O 0.52237(6) 0.35435(7) 0.13791(6) 0.1296(19) Uani 1 1 d . . . . .
O4 O 0.57199(6) 0.47673(5) 0.19454(6) 0.1424(18) Uani 1 1 d . U . . .
O11 O 0.52524(6) 0.43444(5) 0.20301(6) 0.1403(18) Uani 1 1 d . U . . .
C47 C 0.59220(9) 0.35993(12) 0.12325(8) 0.103(2) Uani 1 1 d . . . . .
O3 O 0.58800(7) 0.54864(6) 0.17915(8) 0.182(2) Uani 1 1 d D U . . .
O8 O 0.57831(7) 0.44514(7) 0.18858(7) 0.164(3) Uani 1 1 d . . . . .
O13 O 0.59401(5) 0.37235(7) 0.11770(6) 0.1291(19) Uani 1 1 d . . . . .
C43 C 0.54772(9) 0.34916(9) 0.13635(8) 0.102(2) Uani 1 1 d . . . . .
N1 N 0.59145(14) 0.4595(2) 0.21247(10) 0.166(3) Uani 0.3333 1 d G U P . .
C18 C 0.6007(2) 0.44737(17) 0.21043(16) 0.166(3) Uani 0.3333 1 d DG U P . .
H18 H 0.596967 0.438700 0.206346 0.199 Uiso 0.3333 1 calc R U P . .
C17 C 0.6155(2) 0.44822(18) 0.21448(19) 0.166(3) Uani 0.3333 1 d DG U P . .
H17 H 0.621647 0.440124 0.213113 0.200 Uiso 0.3333 1 calc R U P . .
C16 C 0.62103(14) 0.4612(2) 0.22058(16) 0.166(3) Uani 0.3333 1 d G U P . .
H16 H 0.630919 0.461743 0.223291 0.200 Uiso 0.3333 1 calc R U P . .
C15 C 0.6118(2) 0.47327(17) 0.22262(17) 0.166(3) Uani 0.3333 1 d G U P . .
H15 H 0.615510 0.481939 0.226703 0.200 Uiso 0.3333 1 calc R U P . .
C14 C 0.5970(2) 0.47242(18) 0.21857(17) 0.166(3) Uani 0.3333 1 d G U P . .
H14 H 0.590829 0.480516 0.219936 0.199 Uiso 0.3333 1 calc R U P . .
O5 O 0.56542(7) 0.47064(7) 0.22487(7) 0.157(2) Uani 1 1 d . . . . .
O4W O 0.52337(7) 0.30400(7) 0.15218(6) 0.182(2) Uani 1 1 d . . . . .
H4WA H 0.526803 0.298450 0.158915 0.272 Uiso 1 1 d R U . . .
H4WB H 0.525933 0.299840 0.144155 0.272 Uiso 1 1 d R U . . .
C34 C 0.50838(11) 0.38960(10) 0.17583(10) 0.152(2) Uani 1 1 d . U . . .
O1 O 0.60690(6) 0.58928(6) 0.18222(9) 0.197(4) Uani 1 1 d D . . . .
C39 C 0.47157(8) 0.30017(9) 0.16939(9) 0.1235(14) Uani 1 1 d . U . . .
O1W O 0.61367(16) 0.56084(10) 0.18916(10) 0.264(6) Uani 1 2 d S T P . .
H1WA H 0.615763 0.559836 0.198130 0.396 Uiso 0.5 1 d R U P . .
H1WB H 0.621103 0.557246 0.184510 0.396 Uiso 0.5 1 d R U P . .
C44 C 0.55904(11) 0.33974(10) 0.13871(11) 0.158(4) Uani 1 1 d . . . . .
H44 H 0.557260 0.330802 0.143455 0.189 Uiso 1 1 calc R U . . .
C41 C 0.48250(10) 0.31257(10) 0.16895(11) 0.1230(14) Uani 1 1 d . U . . .
C35 C 0.50260(9) 0.37563(9) 0.17034(10) 0.1104(19) Uani 1 1 d . U . . .
C49 C 0.55088(8) 0.36153(12) 0.12973(11) 0.152(3) Uani 1 1 d . . . . .
H49 H 0.543258 0.368176 0.127911 0.182 Uiso 1 1 calc R U . . .
C42 C 0.53217(9) 0.34540(12) 0.14095(9) 0.107(3) Uani 1 1 d . . . . .
C38 C 0.47278(8) 0.28821(8) 0.16102(8) 0.1244(14) Uani 1 1 d . U . . .
H38 H 0.481050 0.287059 0.155041 0.149 Uiso 1 1 calc R U . . .
C40 C 0.45958(8) 0.30152(8) 0.17810(9) 0.1245(14) Uani 1 1 d . U . . .
H40 H 0.458559 0.309767 0.184150 0.149 Uiso 1 1 calc R U . . .
C31 C 0.51976(11) 0.41699(10) 0.18537(10) 0.152(2) Uani 1 1 d . U . . .
C37 C 0.51270(11) 0.40785(9) 0.19360(10) 0.153(3) Uani 1 1 d . U . . .
H37 H 0.511235 0.410763 0.203347 0.184 Uiso 1 1 calc R U . . .
C10 C 0.56648(11) 0.49194(10) 0.24647(9) 0.152(3) Uani 1 1 d . . . . .
H10 H 0.575105 0.490079 0.241197 0.182 Uiso 1 1 calc R U . . .
C11 C 0.55451(11) 0.48424(8) 0.24350(9) 0.106(2) Uani 1 1 d . . . . .
C36 C 0.50689(10) 0.39397(9) 0.18971(10) 0.150(3) Uani 1 1 d . U . . .
H36 H 0.502169 0.388048 0.196650 0.180 Uiso 1 1 calc R U . . .
C13 C 0.55362(12) 0.47268(9) 0.23217(9) 0.112(3) Uani 1 1 d . . . . .
C12 C 0.54257(12) 0.48709(10) 0.25106(11) 0.172(4) Uani 1 1 d . . . . .
H12 H 0.533970 0.481801 0.249167 0.206 Uiso 1 1 calc R U . . .
C33 C 0.51504(10) 0.39856(9) 0.16626(10) 0.152(2) Uani 1 1 d . U . . .
H33 H 0.515889 0.395898 0.156369 0.183 Uiso 1 1 calc R U . . .
C32 C 0.52092(10) 0.41242(9) 0.17139(10) 0.152(2) Uani 1 1 d . U . . .
H32 H 0.525751 0.418480 0.164650 0.182 Uiso 1 1 calc R U . . .
C8 C 0.56943(12) 0.49977(14) 0.18057(12) 0.1687(19) Uani 1 2 d DS TU P . .
C7 C 0.58021(11) 0.50459(10) 0.18832(11) 0.1697(19) Uani 1 1 d . U . . .
H7 H 0.585692 0.499037 0.195006 0.204 Uiso 1 1 calc R U . . .
C6 C 0.58245(11) 0.51952(8) 0.18515(11) 0.1698(19) Uani 1 1 d D U . . .
H6 H 0.589550 0.524461 0.190682 0.204 Uiso 1 1 calc R U . . .
C4 C 0.57892(14) 0.54372(13) 0.17108(14) 0.169(2) Uani 1 2 d DS TU P . .
C5 C 0.57523(11) 0.52741(12) 0.17477(11) 0.1695(19) Uani 1 2 d DS TU P . .
C9 C 0.56592(13) 0.48372(15) 0.18408(13) 0.168(2) Uani 1 2 d DS TU P . .
C28 C 0.60080(8) 0.41363(11) 0.14920(8) 0.103(3) Uani 1 2 d DS T P . .
C26 C 0.59664(9) 0.42672(11) 0.17144(11) 0.170(4) Uani 1 1 d D . . . .
H26 H 0.600075 0.429368 0.180757 0.204 Uiso 1 1 calc R U . . .
C27 C 0.60517(10) 0.41808(10) 0.16257(9) 0.162(4) Uani 1 1 d D . . . .
H27 H 0.614421 0.415151 0.165952 0.195 Uiso 1 1 calc R U . . .
C29 C 0.61005(9) 0.40388(12) 0.13995(9) 0.106(3) Uani 1 2 d S T P . .
C24 C 0.57335(10) 0.44159(14) 0.17665(10) 0.131(5) Uani 1 2 d S T P . .
C46 C 0.57713(9) 0.35603(10) 0.12744(8) 0.105(2) Uani 1 1 d . . . . .
C48 C 0.56543(11) 0.36541(10) 0.12513(10) 0.151(3) Uani 1 1 d . . . . .
H48 H 0.567021 0.374435 0.120497 0.181 Uiso 1 1 calc R U . . .
C45 C 0.57372(10) 0.34325(11) 0.13407(11) 0.159(4) Uani 1 1 d . . . . .
H45 H 0.581196 0.336391 0.135712 0.190 Uiso 1 1 calc R U . . .
C30 C 0.52528(10) 0.43134(10) 0.18974(11) 0.128(2) Uani 1 1 d . U . . .
C25 C 0.58313(10) 0.43155(12) 0.16687(10) 0.125(4) Uani 1 2 d DS T P . .
N2 N 0.51928(17) 0.44658(14) 0.22949(16) 0.121(3) Uani 0.25 1 d G U P B -1
C23 C 0.50912(16) 0.45754(13) 0.23299(17) 0.122(3) Uani 0.25 1 d DG U P B -1
H23 H 0.508046 0.465708 0.226851 0.146 Uiso 0.25 1 calc R U P B -1
C22 C 0.50055(16) 0.45630(17) 0.24568(18) 0.122(3) Uani 0.25 1 d G U P B -1
H22 H 0.493750 0.463632 0.248022 0.146 Uiso 0.25 1 calc R U P B -1
C21 C 0.50215(17) 0.4441(2) 0.25486(14) 0.122(3) Uani 0.25 1 d G U P B -1
H21 H 0.496422 0.443259 0.263344 0.147 Uiso 0.25 1 calc R U P B -1
C20 C 0.51232(17) 0.43313(17) 0.25135(15) 0.122(3) Uani 0.25 1 d G U P B -1
H20 H 0.513392 0.424962 0.257494 0.146 Uiso 0.25 1 calc R U P B -1
C19 C 0.52089(17) 0.43437(13) 0.23867(18) 0.122(3) Uani 0.25 1 d DG U P B -1
H19 H 0.527688 0.427038 0.236322 0.146 Uiso 0.25 1 calc R U P B -1
O2 O 0.57846(5) 0.57846(5) 0.17154(5) 0.101(3) Uani 1 6 d S T P . .
O3W O 0.625000 0.32839(13) 0.125000 0.180(5) Uani 1 4 d S T P . .
H3WA H 0.625000 0.322651 0.132430 0.269 Uiso 0.25 1 d R U P . .
H3WB H 0.625000 0.322651 0.117570 0.269 Uiso 0.25 1 d R U P . .
C1 C 0.62838(7) 0.61061(7) 0.18303(14) 0.205(5) Uani 1 1 d D . . . .
H1 H 0.631435 0.600814 0.183625 0.246 Uiso 1 1 calc R U . . .
C2 C 0.61332(9) 0.61332(9) 0.18220(15) 0.161(5) Uani 1 2 d DS T P . .
C3 C 0.60124(9) 0.60124(9) 0.18227(19) 0.158(6) Uani 1 2 d DS T P . .


_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
Mn6 O19 1.803(5) . ?
Mn6 O16 1.952(5) . ?
Mn6 O16 1.952(5) 46_655 ?
Mn6 N3 2.068(12) . ?
Mn6 O17 2.099(5) 46_655 ?
Mn6 O17 2.099(5) . ?
Mn7 O19 1.980(3) . ?
Mn7 O15 2.133(5) 46_655 ?
Mn7 O20 2.097(5) 46_655 ?
Mn7 O21 2.066(5) . ?
Mn7 O18 2.036(5) . ?
Mn7 O4W 2.104(7) . ?
Mn4 O12 1.853(4) . ?
Mn4 O9 2.095(5) 168_554 ?
Mn4 O9 2.095(5) . ?
Mn4 O2W 1.984(10) . ?
Mn4 O13 2.054(5) 168_554 ?
Mn4 O13 2.054(5) . ?
Mn5 O12 2.062(7) . ?
Mn5 O14 2.087(5) 168_554 ?
Mn5 O14 2.087(5) . ?
Mn5 O14 2.087(5) 119_656 ?
Mn5 O14 2.087(5) 9_655 ?
Mn5 O3W 2.144(12) . ?
Mn1 O3 2.062(5) 117_566 ?
Mn1 O3 2.062(5) . ?
Mn1 O1 2.020(7) . ?
Mn1 O1 2.020(7) 117_566 ?
Mn1 O1W 1.992(15) . ?
Mn1 O2 1.914(3) . ?
Mn2 O7 1.921(3) . ?
Mn2 O10 2.012(5) 119_656 ?
Mn2 O4 2.054(5) . ?
Mn2 O8 2.095(6) . ?
Mn2 N1 2.053(13) . ?
Mn2 O5 2.105(6) . ?
Mn3 O7 1.891(6) . ?
Mn3 O6 2.040(6) . ?
Mn3 O6 2.040(6) 119_656 ?
Mn3 O11 2.050(5) . ?
Mn3 O11 2.050(5) 119_656 ?
Mn3 N2 1.967(11) . ?
O6 C13 1.195(9) . ?
O10 C30 1.220(9) . ?
O16 C35 1.256(8) . ?
O15 C35 1.219(8) . ?
O9 C29 1.218(6) . ?
O14 C47 1.229(9) . ?
N3 C50 1.3900 . ?
N3 C54 1.390(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.390(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.390(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C54 1.390(3) . ?
C54 H54 0.9300 . ?
O2W H2WA 0.8481 168_554 ?
O2W H2WA 0.8484 . ?
O2W H2WB 0.8565 168_554 ?
O2W H2WB 0.8566 . ?
O20 C41 1.197(8) . ?
O21 C41 1.253(9) . ?
O18 C42 1.246(9) . ?
O17 C42 1.233(9) . ?
O4 C9 1.265(7) . ?
O11 C30 1.233(9) . ?
C47 O13 1.242(9) . ?
C47 C46 1.459(10) . ?
O3 C4 1.186(7) . ?
O8 C24 1.213(7) . ?
C43 C44 1.350(10) . ?
C43 C49 1.302(10) . ?
C43 C42 1.506(10) . ?
N1 C18 1.3900 . ?
N1 C14 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
O5 C13 1.270(9) . ?
O4W H4WA 0.8491 . ?
O4W H4WB 0.8500 . ?
C34 C35 1.456(10) . ?
C34 C36 1.324(10) . ?
C34 C33 1.331(10) . ?
O1 C3 1.198(5) . ?
C39 C41 1.496(10) . ?
C39 C38 1.326(9) . ?
C39 C40 1.347(9) . ?
O1W H1WA 0.8381 117_566 ?
O1W H1WA 0.8382 . ?
O1W H1WB 0.8576 117_566 ?
O1W H1WB 0.8575 . ?
C44 H44 0.9300 . ?
C44 C45 1.429(11) . ?
C49 H49 0.9300 . ?
C49 C48 1.425(10) . ?
C38 C38 1.406(12) 115_665 ?
C38 H38 0.9300 . ?
C40 C40 1.421(12) 115_665 ?
C40 H40 0.9300 . ?
C31 C37 1.285(10) . ?
C31 C32 1.335(10) . ?
C31 C30 1.446(11) . ?
C37 H37 0.9300 . ?
C37 C36 1.407(9) . ?
C10 C10 1.484(16) 117_566 ?
C10 H10 0.9300 . ?
C10 C11 1.316(10) . ?
C11 C13 1.467(10) . ?
C11 C12 1.305(10) . ?
C36 H36 0.9300 . ?
C12 C12 1.516(16) 117_566 ?
C12 H12 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.440(9) . ?
C32 H32 0.9300 . ?
C8 C7 1.279(10) . ?
C8 C7 1.279(10) 119_656 ?
C8 C9 1.521(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.396(10) . ?
C6 H6 0.9300 . ?
C6 C5 1.349(8) . ?
C4 C5 1.550(8) . ?
C28 C27 1.335(6) . ?
C28 C27 1.335(6) 119_656 ?
C28 C29 1.477(14) . ?
C26 H26 0.9300 . ?
C26 C27 1.362(6) . ?
C26 C25 1.363(6) . ?
C27 H27 0.9300 . ?
C24 C25 1.547(16) . ?
C46 C48 1.373(10) . ?
C46 C45 1.340(10) . ?
C48 H48 0.9300 . ?
C45 H45 0.9300 . ?
N2 C23 1.3900 . ?
N2 C19 1.3900 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
O3W H3WA 0.8501 119_656 ?
O3W H3WA 0.8498 . ?
O3W H3WA 0.8501 168_554 ?
O3W H3WB 0.8498 . ?
C1 C1 1.410(7) 187_665 ?
C1 H1 0.9300 . ?
C1 C2 1.388(4) . ?
C2 C3 1.546(8) . ?

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
O19 Mn6 O16 94.94(16) . . ?
O19 Mn6 O16 94.95(16) . 46_655 ?
O19 Mn6 N3 180.0(4) . . ?
O19 Mn6 O17 96.89(16) . 46_655 ?
O19 Mn6 O17 96.90(16) . . ?
O16 Mn6 O16 170.1(3) . 46_655 ?
O16 Mn6 N3 85.05(16) 46_655 . ?
O16 Mn6 N3 85.06(16) . . ?
O16 Mn6 O17 88.8(2) . . ?
O16 Mn6 O17 88.8(2) 46_655 46_655 ?
O16 Mn6 O17 90.0(2) . 46_655 ?
O16 Mn6 O17 90.0(2) 46_655 . ?
N3 Mn6 O17 83.11(16) . 46_655 ?
N3 Mn6 O17 83.10(16) . . ?
O17 Mn6 O17 166.2(3) . 46_655 ?
O19 Mn7 O15 92.67(17) . 46_655 ?
O19 Mn7 O20 93.10(18) . 46_655 ?
O19 Mn7 O21 93.27(17) . . ?
O19 Mn7 O18 94.9(2) . . ?
O19 Mn7 O4W 179.1(2) . . ?
O20 Mn7 O15 174.2(2) 46_655 46_655 ?
O20 Mn7 O4W 86.1(2) 46_655 . ?
O21 Mn7 O15 86.6(2) . 46_655 ?
O21 Mn7 O20 93.0(2) . 46_655 ?
O21 Mn7 O4W 87.1(2) . . ?
O18 Mn7 O15 91.2(2) . 46_655 ?
O18 Mn7 O20 88.4(2) . 46_655 ?
O18 Mn7 O21 171.6(2) . . ?
O18 Mn7 O4W 84.7(2) . . ?
O4W Mn7 O15 88.2(2) . 46_655 ?
O12 Mn4 O9 94.8(2) . 168_554 ?
O12 Mn4 O9 94.8(2) . . ?
O12 Mn4 O2W 179.6(4) . . ?
O12 Mn4 O13 95.3(2) . . ?
O12 Mn4 O13 95.3(2) . 168_554 ?
O9 Mn4 O9 90.7(3) . 168_554 ?
O2W Mn4 O9 85.0(2) . 168_554 ?
O2W Mn4 O9 85.0(2) . . ?
O2W Mn4 O13 84.9(2) . 168_554 ?
O2W Mn4 O13 84.9(2) . . ?
O13 Mn4 O9 86.2(2) 168_554 168_554 ?
O13 Mn4 O9 169.7(2) 168_554 . ?
O13 Mn4 O9 86.2(2) . . ?
O13 Mn4 O9 169.7(2) . 168_554 ?
O13 Mn4 O13 95.2(3) 168_554 . ?
O12 Mn5 O14 93.07(17) . 119_656 ?
O12 Mn5 O14 93.07(17) . . ?
O12 Mn5 O14 93.07(17) . 168_554 ?
O12 Mn5 O14 93.07(17) . 9_655 ?
O12 Mn5 O3W 180.0 . . ?
O14 Mn5 O14 86.5(3) 119_656 . ?
O14 Mn5 O14 93.2(3) 168_554 . ?
O14 Mn5 O14 93.2(3) 119_656 9_655 ?
O14 Mn5 O14 173.9(3) 168_554 119_656 ?
O14 Mn5 O14 86.5(3) 168_554 9_655 ?
O14 Mn5 O14 173.9(3) 9_655 . ?
O14 Mn5 O3W 86.93(17) 168_554 . ?
O14 Mn5 O3W 86.93(17) 9_655 . ?
O14 Mn5 O3W 86.93(17) 119_656 . ?
O14 Mn5 O3W 86.93(17) . . ?
O3 Mn1 O3 87.2(4) . 117_566 ?
O1 Mn1 O3 92.6(3) . 117_566 ?
O1 Mn1 O3 169.9(3) 117_566 117_566 ?
O1 Mn1 O3 92.6(3) 117_566 . ?
O1 Mn1 O3 169.9(3) . . ?
O1 Mn1 O1 85.9(4) . 117_566 ?
O1W Mn1 O3 84.6(3) . . ?
O1W Mn1 O3 84.6(3) . 117_566 ?
O1W Mn1 O1 85.4(3) . 117_566 ?
O1W Mn1 O1 85.4(3) . . ?
O2 Mn1 O3 94.3(3) . 117_566 ?
O2 Mn1 O3 94.3(3) . . ?
O2 Mn1 O1 95.8(3) . . ?
O2 Mn1 O1 95.8(3) . 117_566 ?
O2 Mn1 O1W 178.4(4) . . ?
O7 Mn2 O10 92.6(2) . 119_656 ?
O7 Mn2 O4 92.9(2) . . ?
O7 Mn2 O8 95.4(2) . . ?
O7 Mn2 N1 178.8(5) . . ?
O7 Mn2 O5 95.5(2) . . ?
O10 Mn2 O4 174.5(2) 119_656 . ?
O10 Mn2 O8 88.8(3) 119_656 . ?
O10 Mn2 N1 86.2(4) 119_656 . ?
O10 Mn2 O5 92.0(3) 119_656 . ?
O4 Mn2 O8 91.3(3) . . ?
O4 Mn2 O5 87.0(2) . . ?
O8 Mn2 O5 169.0(3) . . ?
N1 Mn2 O4 88.3(4) . . ?
N1 Mn2 O8 84.5(5) . . ?
N1 Mn2 O5 84.6(5) . . ?
O7 Mn3 O6 95.5(2) . 119_656 ?
O7 Mn3 O6 95.5(2) . . ?
O7 Mn3 O11 94.1(2) . 119_656 ?
O7 Mn3 O11 94.1(2) . . ?
O7 Mn3 N2 177.7(5) . . ?
O6 Mn3 O6 88.6(4) . 119_656 ?
O6 Mn3 O11 92.1(3) . 119_656 ?
O6 Mn3 O11 170.2(3) . . ?
O6 Mn3 O11 170.2(3) 119_656 119_656 ?
O6 Mn3 O11 92.1(3) 119_656 . ?
O11 Mn3 O11 85.6(3) . 119_656 ?
N2 Mn3 O6 86.3(5) . . ?
N2 Mn3 O6 83.1(4) . 119_656 ?
N2 Mn3 O11 87.2(4) . 119_656 ?
N2 Mn3 O11 84.1(5) . . ?
Mn2 O7 Mn2 119.9(3) . 119_656 ?
Mn3 O7 Mn2 120.07(15) . 119_656 ?
Mn3 O7 Mn2 120.07(15) . . ?
Mn6 O19 Mn7 120.45(12) . . ?
Mn6 O19 Mn7 120.45(12) . 46_655 ?
Mn7 O19 Mn7 119.1(3) . 46_655 ?
C13 O6 Mn3 136.3(6) . . ?
C30 O10 Mn2 136.6(6) . 119_656 ?
C35 O16 Mn6 136.2(5) . . ?
Mn4 O12 Mn4 122.8(4) . 9_655 ?
Mn4 O12 Mn5 118.6(2) 9_655 . ?
Mn4 O12 Mn5 118.6(2) . . ?
C35 O15 Mn7 132.4(6) . 46_655 ?
C29 O9 Mn4 132.7(7) . . ?
C47 O14 Mn5 132.7(6) . . ?
C50 N3 Mn6 117.7(5) . . ?
C50 N3 C54 120.0(4) . . ?
C54 N3 Mn6 120.5(5) . . ?
N3 C50 H50 120.0 . . ?
C51 C50 N3 120.02(19) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.00(16) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.00(8) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.00(7) . . ?
C54 C53 H53 120.0 . . ?
N3 C54 H54 120.0 . . ?
C53 C54 N3 120.0(2) . . ?
C53 C54 H54 120.0 . . ?
Mn4 O2W H2WA 128.2 . . ?
Mn4 O2W H2WA 128.23(11) . 168_554 ?
Mn4 O2W H2WB 127.7 . . ?
Mn4 O2W H2WB 127.72(10) . 168_554 ?
H2WA O2W H2WA 90.0 . 168_554 ?
H2WA O2W H2WB 40.2 . 168_554 ?
H2WA O2W H2WB 104.0 . . ?
H2WA O2W H2WB 104.0 168_554 168_554 ?
H2WB O2W H2WA 40.2 . 168_554 ?
H2WB O2W H2WB 90.7 . 168_554 ?
C41 O20 Mn7 135.6(6) . 46_655 ?
C41 O21 Mn7 132.9(6) . . ?
C42 O18 Mn7 131.9(6) . . ?
C42 O17 Mn6 133.8(6) . . ?
C9 O4 Mn2 140.3(7) . . ?
C30 O11 Mn3 133.1(6) . . ?
O14 C47 O13 125.7(8) . . ?
O14 C47 C46 117.7(9) . . ?
O13 C47 C46 116.6(9) . . ?
C4 O3 Mn1 128.0(7) . . ?
C24 O8 Mn2 133.0(8) . . ?
C47 O13 Mn4 133.9(6) . . ?
C44 C43 C42 121.5(8) . . ?
C49 C43 C44 116.7(8) . . ?
C49 C43 C42 121.8(9) . . ?
C18 N1 Mn2 117.9(12) . . ?
C18 N1 C14 120.0 . . ?
C14 N1 Mn2 122.1(12) . . ?
N1 C18 H18 120.0 . . ?
N1 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
N1 C14 H14 120.0 . . ?
C15 C14 N1 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 O5 Mn2 131.1(6) . . ?
Mn7 O4W H4WA 127.2 . . ?
Mn7 O4W H4WB 128.2 . . ?
H4WA O4W H4WB 104.6 . . ?
C36 C34 C35 123.1(9) . . ?
C36 C34 C33 118.8(9) . . ?
C33 C34 C35 118.0(9) . . ?
C3 O1 Mn1 124.8(7) . . ?
C38 C39 C41 122.9(8) . . ?
C38 C39 C40 118.3(7) . . ?
C40 C39 C41 118.7(8) . . ?
Mn1 O1W H1WA 129.10(19) . 117_566 ?
Mn1 O1W H1WA 129.1 . . ?
Mn1 O1W H1WB 126.0(2) . 117_566 ?
Mn1 O1W H1WB 126.0 . . ?
H1WA O1W H1WA 74.9 . 117_566 ?
H1WA O1W H1WB 104.9 . . ?
H1WA O1W H1WB 104.9 117_566 117_566 ?
H1WA O1W H1WB 60.6 . 117_566 ?
H1WB O1W H1WA 60.6 . 117_566 ?
H1WB O1W H1WB 75.9 . 117_566 ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.3(8) . . ?
C45 C44 H44 119.4 . . ?
O20 C41 O21 125.0(8) . . ?
O20 C41 C39 119.7(8) . . ?
O21 C41 C39 115.3(8) . . ?
O16 C35 C34 117.6(8) . . ?
O15 C35 O16 122.4(8) . . ?
O15 C35 C34 119.8(9) . . ?
C43 C49 H49 118.3 . . ?
C43 C49 C48 123.3(8) . . ?
C48 C49 H49 118.3 . . ?
O18 C42 C43 118.5(9) . . ?
O17 C42 O18 123.9(8) . . ?
O17 C42 C43 117.5(9) . . ?
C39 C38 C38 121.3(5) . 115_665 ?
C39 C38 H38 119.3 . . ?
C38 C38 H38 119.3 115_665 . ?
C39 C40 C40 120.4(4) . 115_665 ?
C39 C40 H40 119.8 . . ?
C40 C40 H40 119.8 115_665 . ?
C37 C31 C32 112.9(9) . . ?
C37 C31 C30 126.3(10) . . ?
C32 C31 C30 120.7(9) . . ?
C31 C37 H37 116.0 . . ?
C31 C37 C36 128.0(9) . . ?
C36 C37 H37 116.0 . . ?
C10 C10 H10 119.4 117_566 . ?
C11 C10 C10 121.3(5) . 117_566 ?
C11 C10 H10 119.4 . . ?
C10 C11 C13 124.4(9) . . ?
C12 C11 C10 118.0(8) . . ?
C12 C11 C13 117.5(9) . . ?
C34 C36 C37 117.8(9) . . ?
C34 C36 H36 121.1 . . ?
C37 C36 H36 121.1 . . ?
O6 C13 O5 124.0(8) . . ?
O6 C13 C11 121.0(10) . . ?
O5 C13 C11 115.0(9) . . ?
C11 C12 C12 120.7(5) . 117_566 ?
C11 C12 H12 119.6 . . ?
C12 C12 H12 119.6 117_566 . ?
C34 C33 H33 120.4 . . ?
C34 C33 C32 119.2(8) . . ?
C32 C33 H33 120.4 . . ?
C31 C32 C33 123.2(9) . . ?
C31 C32 H32 118.4 . . ?
C33 C32 H32 118.4 . . ?
C7 C8 C7 136.2(15) . 119_656 ?
C7 C8 C9 111.8(8) 119_656 . ?
C7 C8 C9 111.8(8) . . ?
C8 C7 H7 125.4 . . ?
C8 C7 C6 109.1(11) . . ?
C6 C7 H7 125.4 . . ?
C7 C6 H6 117.1 . . ?
C5 C6 C7 125.9(10) . . ?
C5 C6 H6 117.1 . . ?
O3 C4 O3 135.4(12) 119_656 . ?
O3 C4 C5 112.0(6) 119_656 . ?
O3 C4 C5 112.0(6) . . ?
C6 C5 C6 113.2(11) . 119_656 ?
C6 C5 C4 123.4(5) . . ?
C6 C5 C4 123.4(5) 119_656 . ?
O4 C9 O4 113.6(12) . 119_656 ?
O4 C9 C8 122.9(6) . . ?
O4 C9 C8 122.9(6) 119_656 . ?
C27 C28 C27 116.5(11) 119_656 . ?
C27 C28 C29 121.7(5) . . ?
C27 C28 C29 121.7(5) 119_656 . ?
C27 C26 H26 119.5 . . ?
C27 C26 C25 120.9(10) . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 122.7(9) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
O9 C29 O9 124.8(11) 119_656 . ?
O9 C29 C28 117.5(6) . . ?
O9 C29 C28 117.5(6) 119_656 . ?
O8 C24 O8 126.2(13) . 119_656 ?
O8 C24 C25 116.9(7) 119_656 . ?
O8 C24 C25 116.9(7) . . ?
C48 C46 C47 122.2(9) . . ?
C45 C46 C47 122.7(9) . . ?
C45 C46 C48 115.1(8) . . ?
C49 C48 H48 119.4 . . ?
C46 C48 C49 121.1(8) . . ?
C46 C48 H48 119.4 . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.5(8) . . ?
C46 C45 H45 118.7 . . ?
O10 C30 O11 123.0(9) . . ?
O10 C30 C31 118.1(9) . . ?
O11 C30 C31 118.0(9) . . ?
C26 C25 C26 116.2(12) . 119_656 ?
C26 C25 C24 121.9(6) 119_656 . ?
C26 C25 C24 121.9(6) . . ?
C23 N2 Mn3 118.9(6) . . ?
C23 N2 C19 120.0 . . ?
C19 N2 Mn3 118.9(6) . . ?
N2 C23 H23 120.0 . . ?
N2 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
N2 C19 H19 120.0 . . ?
C20 C19 N2 120.0 . . ?
C20 C19 H19 120.0 . . ?
Mn1 O2 Mn1 119.981(15) 65 . ?
Mn1 O2 Mn1 119.982(15) 42 65 ?
Mn1 O2 Mn1 119.981(15) 42 . ?
Mn5 O3W H3WA 127.7 . . ?
Mn5 O3W H3WA 127.698(4) . 168_554 ?
Mn5 O3W H3WA 127.698(2) . 119_656 ?
Mn5 O3W H3WB 127.7 . . ?
H3WA O3W H3WA 68.0 . 168_554 ?
H3WA O3W H3WA 68.0 . 119_656 ?
H3WA O3W H3WA 104.6 119_656 168_554 ?
H3WA O3W H3WB 104.6 . . ?
H3WB O3W H3WA 68.0 . 119_656 ?
H3WB O3W H3WA 68.0 . 168_554 ?
C1 C1 H1 117.6 187_665 . ?
C2 C1 C1 124.7(5) . 187_665 ?
C2 C1 H1 117.6 . . ?
C1 C2 C1 110.2(11) 116 . ?
C1 C2 C3 124.7(5) . . ?
C1 C2 C3 124.7(5) 116 . ?
O1 C3 O1 140.7(12) 116 . ?
O1 C3 C2 109.7(6) . . ?
O1 C3 C2 109.7(6) 116 . ?

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
Mn6 O16 C35 O15 8.7(13) . . . . ?
Mn6 O16 C35 C34 -176.2(6) . . . . ?
Mn6 N3 C50 C51 -164.8(4) . . . . ?
Mn6 N3 C54 C53 164.4(4) . . . . ?
Mn6 O17 C42 O18 6.2(13) . . . . ?
Mn6 O17 C42 C43 -170.8(5) . . . . ?
Mn7 O15 C35 O16 4.6(12) 46_655 . . . ?
Mn7 O15 C35 C34 -170.4(6) 46_655 . . . ?
Mn7 O20 C41 O21 15.4(15) 46_655 . . . ?
Mn7 O20 C41 C39 -164.6(5) 46_655 . . . ?
Mn7 O21 C41 O20 -4.1(15) . . . . ?
Mn7 O21 C41 C39 175.9(5) . . . . ?
Mn7 O18 C42 O17 8.9(13) . . . . ?
Mn7 O18 C42 C43 -174.1(5) . . . . ?
Mn4 O9 C29 O9 1(2) . . . 119_656 ?
Mn4 O9 C29 C28 -173.2(6) . . . . ?
Mn5 O14 C47 O13 10.0(13) . . . . ?
Mn5 O14 C47 C46 -168.8(5) . . . . ?
Mn1 O3 C4 O3 -6(4) . . . 119_656 ?
Mn1 O3 C4 C5 -175.7(8) . . . . ?
Mn1 O1 C3 O1 6(4) . . . 116 ?
Mn1 O1 C3 C2 -172.9(7) . . . . ?
Mn2 O10 C30 O11 0.2(16) 119_656 . . . ?
Mn2 O10 C30 C31 -169.2(6) 119_656 . . . ?
Mn2 O4 C9 O4 -5(3) . . . 119_656 ?
Mn2 O4 C9 C8 167.4(8) . . . . ?
Mn2 O8 C24 O8 3(3) . . . 119_656 ?
Mn2 O8 C24 C25 -176.8(6) . . . . ?
Mn2 N1 C18 C17 -180(100) . . . . ?
Mn2 N1 C14 C15 180.0(2) . . . . ?
Mn2 O5 C13 O6 4.9(14) . . . . ?
Mn2 O5 C13 C11 -172.8(5) . . . . ?
Mn3 O6 C13 O5 -3.3(16) . . . . ?
Mn3 O6 C13 C11 174.2(6) . . . . ?
Mn3 O11 C30 O10 -2.3(15) . . . . ?
Mn3 O11 C30 C31 167.0(6) . . . . ?
Mn3 N2 C23 C22 -162.9(13) . . . . ?
Mn3 N2 C19 C20 162.9(12) . . . . ?
O6 Mn3 O7 Mn2 44.8(3) . . . . ?
O6 Mn3 O7 Mn2 -44.8(3) 119_656 . . 119_656 ?
O6 Mn3 O7 Mn2 133.9(3) 119_656 . . . ?
O6 Mn3 O7 Mn2 -133.9(3) . . . 119_656 ?
O16 Mn6 O19 Mn7 -129.07(16) . . . . ?
O16 Mn6 O19 Mn7 -129.07(16) 46_655 . . 46_655 ?
O16 Mn6 O19 Mn7 50.93(16) . . . 46_655 ?
O16 Mn6 O19 Mn7 50.93(16) 46_655 . . . ?
O9 Mn4 O12 Mn4 45.58(17) 168_554 . . 9_655 ?
O9 Mn4 O12 Mn4 -45.57(17) . . . 9_655 ?
O9 Mn4 O12 Mn5 -134.42(17) 168_554 . . . ?
O9 Mn4 O12 Mn5 134.43(17) . . . . ?
O14 C47 O13 Mn4 -8.0(13) . . . . ?
O14 C47 C46 C45 1.7(12) . . . . ?
N3 C50 C51 C52 0.0(3) . . . . ?
C50 N3 C54 C53 0.0(7) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 N3 0.0(3) . . . . ?
C54 N3 C50 C51 0.0(7) . . . . ?
O17 Mn6 O19 Mn7 -39.70(16) 46_655 . . 46_655 ?
O17 Mn6 O19 Mn7 -39.71(16) . . . . ?
O17 Mn6 O19 Mn7 140.29(16) . . . 46_655 ?
O17 Mn6 O19 Mn7 140.30(16) 46_655 . . . ?
O11 Mn3 O7 Mn2 -133.6(3) . . . . ?
O11 Mn3 O7 Mn2 47.7(3) . . . 119_656 ?
O11 Mn3 O7 Mn2 -47.7(3) 119_656 . . . ?
O11 Mn3 O7 Mn2 133.6(3) 119_656 . . 119_656 ?
C47 C46 C48 C49 -178.1(8) . . . . ?
C47 C46 C45 C44 177.3(8) . . . . ?
O3 C4 C5 C6 -177.4(15) 119_656 . . . ?
O3 C4 C5 C6 5(2) 119_656 . . 119_656 ?
O3 C4 C5 C6 177.5(15) . . . 119_656 ?
O3 C4 C5 C6 -5(2) . . . . ?
O8 C24 C25 C26 -179.0(12) 119_656 . . . ?
O8 C24 C25 C26 0.8(19) . . . . ?
O8 C24 C25 C26 -0.7(19) 119_656 . . 119_656 ?
O8 C24 C25 C26 179.0(12) . . . 119_656 ?
O13 Mn4 O12 Mn4 -132.15(16) . . . 9_655 ?
O13 Mn4 O12 Mn4 132.15(16) 168_554 . . 9_655 ?
O13 Mn4 O12 Mn5 -47.85(16) 168_554 . . . ?
O13 Mn4 O12 Mn5 47.85(16) . . . . ?
O13 C47 C46 C48 1.3(12) . . . . ?
O13 C47 C46 C45 -177.2(9) . . . . ?
C43 C44 C45 C46 1.3(16) . . . . ?
C43 C49 C48 C46 0.4(16) . . . . ?
N1 C18 C17 C16 0.0 . . . . ?
C18 N1 C14 C15 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 N1 0.0 . . . . ?
C14 N1 C18 C17 0.0 . . . . ?
C34 C33 C32 C31 -1.5(16) . . . . ?
C44 C43 C49 C48 -0.5(15) . . . . ?
C44 C43 C42 O18 5.5(12) . . . . ?
C44 C43 C42 O17 -177.3(8) . . . . ?
C41 C39 C38 C38 -175.7(6) . . . 115_665 ?
C41 C39 C40 C40 175.9(5) . . . 115_665 ?
C35 C34 C36 C37 -178.7(9) . . . . ?
C35 C34 C33 C32 -179.7(8) . . . . ?
C49 C43 C44 C45 -0.3(15) . . . . ?
C49 C43 C42 O18 -175.5(9) . . . . ?
C49 C43 C42 O17 1.7(12) . . . . ?
C42 C43 C44 C45 178.8(8) . . . . ?
C42 C43 C49 C48 -179.5(8) . . . . ?
C38 C39 C41 O20 175.2(9) . . . . ?
C38 C39 C41 O21 -4.8(13) . . . . ?
C38 C39 C40 C40 -0.8(10) . . . 115_665 ?
C40 C39 C41 O20 -1.3(14) . . . . ?
C40 C39 C41 O21 178.7(8) . . . . ?
C40 C39 C38 C38 0.8(10) . . . 115_665 ?
C31 C37 C36 C34 -1.9(17) . . . . ?
C37 C31 C32 C33 -1.0(15) . . . . ?
C37 C31 C30 O10 -178.8(11) . . . . ?
C37 C31 C30 O11 11.3(16) . . . . ?
C10 C10 C11 C13 179.6(5) 117_566 . . . ?
C10 C10 C11 C12 0.0(11) 117_566 . . . ?
C10 C11 C13 O6 -179.2(10) . . . . ?
C10 C11 C13 O5 -1.5(13) . . . . ?
C10 C11 C12 C12 -0.1(11) . . . 117_566 ?
C36 C34 C35 O16 -176.3(9) . . . . ?
C36 C34 C35 O15 -1.1(14) . . . . ?
C36 C34 C33 C32 2.4(16) . . . . ?
C13 C11 C12 C12 -179.7(5) . . . 117_566 ?
C12 C11 C13 O6 0.4(14) . . . . ?
C12 C11 C13 O5 178.1(9) . . . . ?
C33 C34 C35 O16 5.9(14) . . . . ?
C33 C34 C35 O15 -178.8(9) . . . . ?
C33 C34 C36 C37 -1.0(15) . . . . ?
C32 C31 C37 C36 2.7(17) . . . . ?
C32 C31 C30 O10 -3.2(15) . . . . ?
C32 C31 C30 O11 -173.1(9) . . . . ?
C8 C7 C6 C5 -4.7(19) . . . . ?
C7 C8 C7 C6 10(3) 119_656 . . . ?
C7 C8 C9 O4 7(2) . . . . ?
C7 C8 C9 O4 -178.2(15) 119_656 . . . ?
C7 C8 C9 O4 178.3(15) . . . 119_656 ?
C7 C8 C9 O4 -7(2) 119_656 . . 119_656 ?
C7 C6 C5 C6 2(2) . . . 119_656 ?
C7 C6 C5 C4 -175.9(12) . . . . ?
C9 C8 C7 C6 -177.1(11) . . . . ?
C27 C28 C27 C26 0(2) 119_656 . . . ?
C27 C28 C29 O9 -1.5(17) 119_656 . . . ?
C27 C28 C29 O9 -176.4(11) 119_656 . . 119_656 ?
C27 C28 C29 O9 176.4(11) . . . . ?
C27 C28 C29 O9 1.5(17) . . . 119_656 ?
C27 C26 C25 C26 3(2) . . . 119_656 ?
C27 C26 C25 C24 -179.0(11) . . . . ?
C29 C28 C27 C26 -178.1(10) . . . . ?
C46 C47 O13 Mn4 170.8(5) . . . . ?
C48 C46 C45 C44 -1.3(14) . . . . ?
C45 C46 C48 C49 0.6(14) . . . . ?
C30 C31 C37 C36 178.6(9) . . . . ?
C30 C31 C32 C33 -177.1(9) . . . . ?
C25 C26 C27 C28 -1.4(18) . . . . ?
N2 C23 C22 C21 0.0 . . . . ?
C23 N2 C19 C20 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C20 C19 N2 0.0 . . . . ?
C19 N2 C23 C22 0.0 . . . . ?
C1 C1 C2 C1 -6.6(17) 187_665 . . 116 ?
C1 C1 C2 C3 -179.7(10) 187_665 . . . ?
C1 C2 C3 O1 -176.4(15) 116 . . . ?
C1 C2 C3 O1 -4(2) . . . . ?
C1 C2 C3 O1 176.4(15) . . . 116 ?
C1 C2 C3 O1 4(2) 116 . . 116 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.809 -0.014 -0.288 569401.8 94761.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.403
_oxdiff_exptl_absorpt_empirical_full_min 0.683
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_35DMPy-Mn-MIL-88B
_database_code_depnum_ccdc_archive 'CCDC 2190014'
loop_
_audit_author_name
_audit_author_address
'Yonghong Xiao'
;Shantou University
China
;
_audit_update_record             
;
2022-07-13 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2021-05-13
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2020.12.29 svn.rb'efd66209' for OlexSys, GUI svn.r6244)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        35DMPy-Mn-MIL-88B
_chemical_formula_moiety         '0.08(C45 H39 Mn3 N3 O13), 1(C3 H7 N O)'
_chemical_formula_sum            'C18 H20 Mn N2 O5.33'
_chemical_formula_weight         404.63
_chemical_melting_point          ?
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'
Mn Mn -0.5299 2.8052 '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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   15.6573(2)
_cell_length_b                   15.6573(2)
_cell_length_c                   16.4499(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3492.43(10)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    6640
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.6890
_cell_measurement_theta_min      5.6450
_shelx_estimated_absorpt_T_max   0.794
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    4.845
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1258
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10659
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.091
_diffrn_reflns_theta_min         3.259
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  41.00   0.50    0.50    --    0.00  38.00-120.00  100
  2  ω     48.00  85.00   0.50    0.50    --    0.00  38.00-120.00   74
  3  ω     89.00 153.00   0.50    2.00    --   89.30  45.00-120.00  128
  4  ω     16.00 105.00   0.50    2.00    --   89.30 -61.00 -90.00  178
  5  ω    102.00 176.00   0.50    2.00    --   89.30  45.00-150.00  148
  6  ω     28.00 120.00   0.50    2.00    --   89.30 -82.00 -90.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0530073000
_diffrn_orient_matrix_UB_12      0.0305683000
_diffrn_orient_matrix_UB_13      -0.0826513000
_diffrn_orient_matrix_UB_21      0.0703450000
_diffrn_orient_matrix_UB_22      -0.0365800000
_diffrn_orient_matrix_UB_23      0.0274477000
_diffrn_orient_matrix_UB_31      -0.0718072000
_diffrn_orient_matrix_UB_32      -0.1031379000
_diffrn_orient_matrix_UB_33      -0.0343193000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2077
_reflns_number_total             2228
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0016(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2228
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1748P)²+2.3460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2311
_refine_ls_wR_factor_ref         0.2347
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N1, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: N2(0.5) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C10(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) O4(0.5) C9(0.5) H9(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.26299(3) 0.26299(3) 0.750000 0.0308(4) Uani 1 2 d S T P . .
O3 O -0.333333 0.333333 0.750000 0.0271(11) Uani 1 6 d S T P . .
O2 O -0.18277(18) 0.33445(17) 0.64718(14) 0.0353(6) Uani 1 1 d . . . . .
O1 O -0.14753(18) 0.48854(17) 0.67478(15) 0.0367(6) Uani 1 1 d . . . . .
N1 N -0.1859(2) 0.1859(2) 0.750000 0.0493(11) Uani 1 2 d S TU P . .
C2 C -0.0668(3) 0.4641(2) 0.5644(2) 0.0323(7) Uani 1 1 d . . . . .
C1 C -0.1384(2) 0.4258(2) 0.63420(19) 0.0323(7) Uani 1 1 d . . . . .
C3 C -0.0533(3) 0.3994(3) 0.5156(2) 0.0379(8) Uani 1 1 d . . . . .
H3 H -0.088901 0.331992 0.526040 0.045 Uiso 1 1 calc R U . . .
C4 C 0.0130(3) 0.4349(3) 0.4514(2) 0.0391(8) Uani 1 1 d . . . . .
H4 H 0.021579 0.391210 0.418844 0.047 Uiso 1 1 calc R U . . .
C5 C -0.1562(3) 0.1707(3) 0.8212(3) 0.0539(10) Uani 1 1 d . U . . .
H5 H -0.170559 0.193633 0.868511 0.065 Uiso 1 1 calc R U . . .
C6 C -0.1047(4) 0.1216(4) 0.8258(4) 0.0680(13) Uani 1 1 d . . . . .
C7 C -0.0883(3) 0.0883(3) 0.750000 0.080(2) Uani 1 2 d S T P . .
H7 H -0.054034 0.054035 0.750001 0.096 Uiso 1 2 calc R U P . .
C8 C -0.0704(5) 0.1061(5) 0.9062(5) 0.0901(19) Uani 1 1 d . . . . .
H8A H -0.000236 0.133314 0.904888 0.135 Uiso 1 1 calc R U . . .
H8B H -0.101939 0.036718 0.917472 0.135 Uiso 1 1 calc R U . . .
H8C H -0.087089 0.138176 0.947831 0.135 Uiso 1 1 calc R U . . .
N2 N 0.1321(4) 0.4128(4) 0.6638(4) 0.0355(12) Uani 0.5 1 d . . P . .
C11 C 0.1976(6) 0.5045(7) 0.6269(6) 0.053(2) Uani 0.5 1 d . . P . .
H11A H 0.160645 0.525913 0.594653 0.080 Uiso 0.5 1 calc R U P . .
H11B H 0.243257 0.497203 0.592750 0.080 Uiso 0.5 1 calc R U P . .
H11C H 0.233214 0.552618 0.668278 0.080 Uiso 0.5 1 calc R U P . .
C10 C 0.0703(6) 0.4041(8) 0.7285(5) 0.055(2) Uani 0.5 1 d . . P . .
H10A H 0.107725 0.423871 0.778045 0.082 Uiso 0.5 1 calc R U P . .
H10B H 0.018181 0.336864 0.733122 0.082 Uiso 0.5 1 calc R U P . .
H10C H 0.042588 0.445769 0.718787 0.082 Uiso 0.5 1 calc R U P . .
O4 O 0.1773(8) 0.3234(7) 0.5798(7) 0.105(3) Uani 0.5 1 d . . P . .
C9 C 0.1289(8) 0.3275(8) 0.6336(8) 0.074(3) Uani 0.5 1 d . . P . .
H9 H 0.084341 0.268133 0.658190 0.089 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O3 1.9075(8) . ?
Mn1 O2 2.070(2) . ?
Mn1 O2 2.070(2) 4_556 ?
Mn1 O1 2.107(2) 6_566 ?
Mn1 O1 2.107(2) 3_455 ?
Mn1 N1 2.090(5) . ?
O2 C1 1.257(4) . ?
O1 C1 1.254(4) . ?
N1 C5 1.326(5) . ?
N1 C5 1.326(5) 4_556 ?
C2 C1 1.504(5) . ?
C2 C3 1.389(5) . ?
C2 C4 1.395(5) 7_566 ?
C3 H3 0.9300 . ?
C3 C4 1.388(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.366(7) . ?
C6 C7 1.423(7) . ?
C6 C8 1.491(9) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N2 C11 1.418(10) . ?
N2 C10 1.400(10) . ?
N2 C9 1.401(14) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O4 C9 1.188(14) . ?
C9 H9 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O2 93.29(7) . . ?
O3 Mn1 O2 93.29(7) . 4_556 ?
O3 Mn1 O1 95.36(7) . 3_455 ?
O3 Mn1 O1 95.36(7) . 6_566 ?
O3 Mn1 N1 180.00(3) . . ?
O2 Mn1 O2 173.41(13) . 4_556 ?
O2 Mn1 O1 90.76(10) 4_556 3_455 ?
O2 Mn1 O1 90.76(10) . 6_566 ?
O2 Mn1 O1 88.63(10) . 3_455 ?
O2 Mn1 O1 88.63(10) 4_556 6_566 ?
O2 Mn1 N1 86.71(7) . . ?
O2 Mn1 N1 86.71(7) 4_556 . ?
O1 Mn1 O1 169.27(14) 6_566 3_455 ?
N1 Mn1 O1 84.64(7) . 6_566 ?
N1 Mn1 O1 84.64(7) . 3_455 ?
Mn1 O3 Mn1 120.0 . 3_455 ?
Mn1 O3 Mn1 120.0 3_455 2_565 ?
Mn1 O3 Mn1 120.002(1) . 2_565 ?
C1 O2 Mn1 126.5(2) . . ?
C1 O1 Mn1 131.0(2) . 2_565 ?
C5 N1 Mn1 117.4(3) 4_556 . ?
C5 N1 Mn1 117.4(3) . . ?
C5 N1 C5 125.3(6) . 4_556 ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C4 119.6(3) . 7_566 ?
C4 C2 C1 120.1(3) 7_566 . ?
O2 C1 C2 117.5(3) . . ?
O1 C1 O2 125.9(3) . . ?
O1 C1 C2 116.6(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C4 H4 119.9 7_566 . ?
C3 C4 C2 120.2(3) . 7_566 ?
C3 C4 H4 119.9 . . ?
N1 C5 H5 119.7 . . ?
N1 C5 C6 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 115.0(5) . . ?
C5 C6 C8 120.2(5) . . ?
C7 C6 C8 124.8(5) . . ?
C6 C7 C6 123.5(7) . 4_556 ?
C6 C7 H7 118.2 4_556 . ?
C6 C7 H7 118.2 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 N2 C11 122.5(7) . . ?
C10 N2 C9 118.9(8) . . ?
C9 N2 C11 118.5(7) . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C9 H9 116.8 . . ?
O4 C9 N2 126.5(10) . . ?
O4 C9 H9 116.8 . . ?

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
Mn1 O2 C1 O1 -12.3(5) . . . . ?
Mn1 O2 C1 C2 166.9(2) . . . . ?
Mn1 O1 C1 O2 -22.8(5) 2_565 . . . ?
Mn1 O1 C1 C2 158.0(2) 2_565 . . . ?
Mn1 N1 C5 C6 -179.4(3) . . . . ?
N1 C5 C6 C7 -1.1(6) . . . . ?
N1 C5 C6 C8 179.2(5) . . . . ?
C2 C3 C4 C2 0.2(6) . . . 7_566 ?
C1 C2 C3 C4 -179.8(3) . . . . ?
C3 C2 C1 O2 1.7(5) . . . . ?
C3 C2 C1 O1 -179.0(3) . . . . ?
C4 C2 C1 O2 -178.0(3) 7_566 . . . ?
C4 C2 C1 O1 1.3(5) 7_566 . . . ?
C4 C2 C3 C4 -0.2(6) 7_566 . . . ?
C5 N1 C5 C6 0.6(3) 4_556 . . . ?
C5 C6 C7 C6 0.5(3) . . . 4_556 ?
C8 C6 C7 C6 -179.8(6) . . . 4_556 ?
C11 N2 C9 O4 1.2(18) . . . . ?
C10 N2 C9 O4 -179.3(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.526
_oxdiff_exptl_absorpt_empirical_full_min 0.762
