# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

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

data_1a
_database_code_depnum_ccdc_archive 'CCDC 1865079'
_audit_update_record             
;
2018-08-31 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT414_1a                  
;
PROBLEM: Short Intra D-H..H-X       H5       ..H15A             1.86 Ang.
RESPONSE: due to the disorder of acac and EtO groups
;
_vrf_PLAT987_1a                  
;
PROBLEM: The Flack x is &gt;&gt; 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: due to the disorder of acac ligand
;
# Added during the CSD deposition process: Friday 31 August 2018 11:25 AM
# end Validation Reply Form


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

_chemical_formula_sum            'C36 H72 Mn4 O16'
_chemical_formula_moiety         'C36 H72 Mn4 O16'
_chemical_formula_weight         980.71
_chemical_melting_point          282-290
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'
_space_group_IT_number           23
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,+Z
3 +X,-Y,-Z
4 -X,+Y,-Z
5 1/2+X,1/2+Y,1/2+Z
6 1/2-X,1/2-Y,1/2+Z
7 1/2+X,1/2-Y,1/2-Z
8 1/2-X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.1248(13)
_cell_length_b                   14.1447(15)
_cell_length_c                   14.1468(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2426.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5008
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.230
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032.00
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  0.781

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

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            24753
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         3.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             2786
_reflns_number_gt                2727
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

#==============================================================================
# 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).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0716
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2786
_refine_ls_number_parameters     200
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0521P)²+0.5124P] 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          0.001
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1181 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(4)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables 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)
;
Mn Mn 0.3368 0.7283
;
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)
;

#==============================================================================
# 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 0.59363(2) 0.41726(2) 0.41726(2) 0.02915(12) Uani 1 1 d . . . . .
O1 O 0.75963(16) 0.38479(16) 0.38488(16) 0.0475(5) Uani 1 1 d . . . . .
O6 O 0.41266(12) 0.42931(11) 0.42932(11) 0.0279(3) Uani 1 1 d . . . . .
O4 O 0.5760(5) 0.4096(3) 0.2663(4) 0.0388(11) Uani 0.5 1 d . . P A 1
O5 O 0.5766(6) 0.2583(4) 0.4511(4) 0.0481(14) Uani 0.5 1 d . . P A 1
H5 H 0.568447 0.240518 0.515452 0.058 Uiso 0.5 1 calc R U P A 1
C1 C 0.8085(4) 0.3642(4) 0.3121(5) 0.0448(13) Uani 0.5 1 d . . P A 1
C2 C 0.7596(5) 0.3696(4) 0.2215(4) 0.0428(12) Uani 0.5 1 d . . P A 1
H2 H 0.805587 0.356195 0.168794 0.051 Uiso 0.5 1 calc R U P A 1
C3 C 0.6507(5) 0.3928(3) 0.2025(3) 0.0569(12) Uani 0.7 1 d . . P A 1
C4 C 0.9268(16) 0.3485(12) 0.3207(16) 0.084(4) Uani 0.5 1 d . . P A 1
H4A H 0.965589 0.409067 0.315456 0.126 Uiso 0.5 1 calc R U P A 1
H4B H 0.951500 0.306108 0.270138 0.126 Uiso 0.5 1 calc R U P A 1
H4C H 0.942956 0.319796 0.382192 0.126 Uiso 0.5 1 calc R U P A 1
C5 C 0.6249(6) 0.3990(4) 0.1041(3) 0.0752(17) Uani 0.7 1 d . . P A 1
H5A H 0.626468 0.465417 0.084253 0.113 Uiso 0.7 1 calc R U P A 1
H5B H 0.551181 0.372893 0.092911 0.113 Uiso 0.7 1 calc R U P A 1
H5C H 0.679321 0.363086 0.067629 0.113 Uiso 0.7 1 calc R U P A 1
C6 C 0.5775(11) 0.1880(9) 0.3848(9) 0.057(3) Uani 0.3 1 d . . P A 1
H6A H 0.581267 0.216805 0.321127 0.069 Uiso 0.3 1 calc R U P A 1
H6B H 0.507440 0.152196 0.388980 0.069 Uiso 0.3 1 calc R U P A 1
C7 C 0.6732(19) 0.1198(17) 0.3964(17) 0.098(7) Uiso 0.3 1 d . . P A 1
H7A H 0.742516 0.152748 0.382984 0.148 Uiso 0.3 1 calc R U P A 1
H7B H 0.664349 0.066871 0.352391 0.148 Uiso 0.3 1 calc R U P A 1
H7C H 0.674398 0.095832 0.461405 0.148 Uiso 0.3 1 calc R U P A 1
O3 O 0.5766(6) 0.4523(4) 0.2584(4) 0.0496(14) Uani 0.5 1 d . . P A 2
H3 H 0.554981 0.476984 0.318006 0.060 Uiso 0.5 1 calc R U P A 2
O2 O 0.5762(5) 0.2668(4) 0.4088(3) 0.0390(11) Uani 0.5 1 d . . P A 2
C8 C 0.8083(4) 0.3118(5) 0.3644(4) 0.0453(13) Uani 0.5 1 d . . P A 2
C9 C 0.7601(5) 0.2221(4) 0.3695(4) 0.0420(12) Uani 0.5 1 d . . P A 2
H9 H 0.806401 0.169678 0.355555 0.050 Uiso 0.5 1 calc R U P A 2
C10 C 0.6497(5) 0.2016(3) 0.3933(3) 0.0568(12) Uani 0.7 1 d . . P A 2
C11 C 0.9317(15) 0.3164(10) 0.3388(17) 0.081(5) Uani 0.5 1 d . . P A 2
H11A H 0.946653 0.374988 0.304115 0.121 Uiso 0.5 1 calc R U P A 2
H11B H 0.950980 0.262015 0.299233 0.121 Uiso 0.5 1 calc R U P A 2
H11C H 0.975837 0.315149 0.396806 0.121 Uiso 0.5 1 calc R U P A 2
C12 C 0.6162(7) 0.1021(3) 0.3995(5) 0.0703(15) Uani 0.7 1 d . . P A 2
H12A H 0.663594 0.063681 0.358560 0.105 Uiso 0.7 1 calc R U P A 2
H12B H 0.539289 0.095745 0.379023 0.105 Uiso 0.7 1 calc R U P A 2
H12C H 0.623205 0.080315 0.464965 0.105 Uiso 0.7 1 calc R U P A 2
C13 C 0.5752(10) 0.3840(8) 0.1875(8) 0.052(2) Uiso 0.3 1 d . . P A 2
H13A H 0.612297 0.323207 0.201498 0.063 Uiso 0.3 1 calc R U P A 2
H13B H 0.506135 0.377336 0.150829 0.063 Uiso 0.3 1 calc R U P A 2
C14 C 0.639(2) 0.456(2) 0.167(2) 0.148(10) Uiso 0.3 1 d . . P A 2
H14A H 0.607781 0.490414 0.112684 0.223 Uiso 0.3 1 calc R U P A 2
H14B H 0.712810 0.433338 0.150593 0.223 Uiso 0.3 1 calc R U P A 2
H14C H 0.643443 0.498652 0.221288 0.223 Uiso 0.3 1 calc R U P A 2
C15 C 0.3491(2) 0.3699(3) 0.3694(3) 0.0576(9) Uani 1 1 d . . . . .
H15A H 0.369540 0.303315 0.382222 0.069 Uiso 1 1 calc R U . . .
H15B H 0.368808 0.383722 0.302972 0.069 Uiso 1 1 calc R U . . .
C16 C 0.2282(2) 0.3796(2) 0.3801(2) 0.0500(7) Uani 1 1 d . . . . .
H16A H 0.207454 0.366598 0.445799 0.075 Uiso 1 1 calc R U . . .
H16B H 0.191032 0.334465 0.338251 0.075 Uiso 1 1 calc R U . . .
H16C H 0.206012 0.444038 0.363336 0.075 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# 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 O1 2.1147(19) . ?
MN1 O2 2.142(5) . ?
MN1 O4 2.149(5) . ?
MN1 O6 2.1782(15) 2_665 ?
MN1 O6 2.1784(15) 4_656 ?
MN1 O6 2.2074(15) . ?
MN1 O5 2.308(6) . ?
MN1 O3 2.311(6) . ?
O1 C1 1.223(6) . ?
O1 C8 1.224(6) . ?
O6 C15 1.421(3) . ?
O6 MN1 2.1782(15) 2_665 ?
O6 MN1 2.1783(15) 4_656 ?
O4a C3 1.300(7) . ?
O5a C6 1.367(12) . ?
O5a H5 0.9500 . ?
C1a C2 1.415(9) . ?
C1a C4 1.456(19) . ?
C2a C3 1.387(9) . ?
C2a H2 0.9500 . ?
C3a C5 1.430(7) . ?
C4a H4A 0.9800 . ?
C4a H4B 0.9800 . ?
C4a H4C 0.9800 . ?
C5a H5A 0.9800 . ?
C5a H5B 0.9800 . ?
C5a H5C 0.9800 . ?
C6a C7 1.52(3) . ?
C6a H6A 0.9900 . ?
C6a H6B 0.9900 . ?
C7a H7A 0.9800 . ?
C7a H7B 0.9800 . ?
C7a H7C 0.9800 . ?
O3b C13 1.392(12) . ?
O3b C14 1.50(3) . ?
O3b H3 0.9500 . ?
O2b C10 1.301(7) . ?
C8b C9 1.400(9) . ?
C8b C11 1.540(19) . ?
C9b C10 1.410(9) . ?
C9b H9 0.9500 . ?
C10b C12 1.468(8) . ?
C11b H11A 0.9800 . ?
C11b H11B 0.9800 . ?
C11b H11C 0.9800 . ?
C12b H12A 0.9800 . ?
C12b H12B 0.9800 . ?
C12b H12C 0.9800 . ?
C13b C14 1.31(3) . ?
C13b H13A 0.9900 . ?
C13b H13B 0.9900 . ?
C14b H14A 0.9800 . ?
C14b H14B 0.9800 . ?
C14b H14C 0.9800 . ?
C15 C16 1.480(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
O1 MN1 O2 82.30(16) . . ?
O1 MN1 O4 82.44(16) . . ?
O1 MN1 O6 105.47(8) . 2_665 ?
O2b MN1 O6 172.22(16) . 2_665 ?
O4a MN1 O6 97.14(14) . 2_665 ?
O1 MN1 O6 105.44(8) . 4_656 ?
O2b MN1 O6 97.47(14) . 4_656 ?
O4a MN1 O6 172.12(16) . 4_656 ?
O6 MN1 O6 80.95(6) 2_665 4_656 ?
O1 MN1 O6 168.41(7) . . ?
O2b MN1 O6 89.02(16) . . ?
O4a MN1 O6 88.96(16) . . ?
O6 MN1 O6 83.23(6) 2_665 . ?
O6 MN1 O6 83.23(6) 4_656 . ?
O1 MN1 O5 85.32(17) . . ?
O4a MN1 O5 98.5(2) . . ?
O6 MN1 O5 162.04(15) 2_665 . ?
O6 MN1 O5 82.34(15) 4_656 . ?
O6 MN1 O5 88.30(17) . . ?
O1 MN1 O3 85.47(18) . . ?
O2b MN1 O3 98.6(2) . . ?
O6 MN1 O3 81.93(15) 2_665 . ?
O6 MN1 O3 161.66(15) 4_656 . ?
O6 MN1 O3 88.26(17) . . ?
C1a O1 MN1 134.1(3) . . ?
C8b O1 MN1 133.9(3) . . ?
C15 O6 MN1 121.6(2) . 2_665 ?
C15 O6 MN1 121.9(2) . 4_656 ?
MN1 O6 MN1 98.90(6) 2_665 4_656 ?
C15 O6 MN1 116.59(15) . . ?
MN1 O6 MN1 96.07(6) 2_665 . ?
MN1 O6 MN1 96.07(6) 4_656 . ?
C3a O4a MN1 129.0(5) . . ?
C6a O5a MN1 124.5(7) . . ?
C6a O5a H5 117.8 . . ?
MN1 O5a H5 117.8 . . ?
O1 C1a C2 123.1(5) . . ?
O1 C1a C4 116.4(10) . . ?
C2a C1a C4 119.8(10) . . ?
C3a C2a C1 126.0(4) . . ?
C3a C2a H2 117.0 . . ?
C1a C2a H2 117.0 . . ?
O4a C3a C2 124.9(5) . . ?
O4a C3a C5 120.8(6) . . ?
C2a C3a C5 114.3(5) . . ?
C1a C4a H4A 109.5 . . ?
C1a C4a H4B 109.5 . . ?
H4Aa C4a H4B 109.5 . . ?
C1a C4a H4C 109.5 . . ?
H4Aa C4a H4C 109.5 . . ?
H4Ba C4a H4C 109.5 . . ?
C3a C5a H5A 109.5 . . ?
C3a C5a H5B 109.5 . . ?
H5Aa C5a H5B 109.5 . . ?
C3a C5a H5C 109.5 . . ?
H5Aa C5a H5C 109.5 . . ?
H5Ba C5a H5C 109.5 . . ?
O5a C6a C7 113.2(13) . . ?
O5a C6a H6A 108.9 . . ?
C7a C6a H6A 108.9 . . ?
O5a C6a H6B 108.9 . . ?
C7a C6a H6B 108.9 . . ?
H6Aa C6a H6B 107.8 . . ?
C6a C7a H7A 109.5 . . ?
C6a C7a H7B 109.5 . . ?
H7Aa C7a H7B 109.5 . . ?
C6a C7a H7C 109.5 . . ?
H7Aa C7a H7C 109.5 . . ?
H7Ba C7a H7C 109.5 . . ?
C13b O3b C14 53.8(12) . . ?
C13b O3b MN1 123.6(6) . . ?
C14b O3b MN1 143.4(13) . . ?
C13b O3b H3 153.1 . . ?
C14b O3b H3 153.1 . . ?
MN1 O3b H3 40.5 . . ?
C10b O2b MN1 130.2(5) . . ?
O1 C8b C9 123.4(5) . . ?
O1 C8b C11 119.3(8) . . ?
C9b C8b C11 117.1(7) . . ?
C8b C9b C10 126.5(4) . . ?
C8b C9b H9 116.8 . . ?
C10b C9b H9 116.8 . . ?
O2b C10b C9 123.0(5) . . ?
O2b C10b C12 118.7(6) . . ?
C9b C10b C12 118.3(5) . . ?
C8b C11b H11A 109.5 . . ?
C8b C11b H11B 109.5 . . ?
H11Ab C11b H11B 109.5 . . ?
C8b C11b H11C 109.5 . . ?
H11Ab C11b H11C 109.5 . . ?
H11Bb C11b H11C 109.5 . . ?
C10b C12b H12A 109.5 . . ?
C10b C12b H12B 109.5 . . ?
H12Ab C12b H12B 109.5 . . ?
C10b C12b H12C 109.5 . . ?
H12Ab C12b H12C 109.5 . . ?
H12Bb C12b H12C 109.5 . . ?
C14b C13b O3 67.4(15) . . ?
C14b C13b H13A 117.0 . . ?
O3b C13b H13A 117.0 . . ?
C14b C13b H13B 117.0 . . ?
O3b C13b H13B 117.0 . . ?
H13Ab C13b H13B 114.0 . . ?
C13b C14b O3 58.8(13) . . ?
C13b C14b H14A 109.5 . . ?
O3b C14b H14A 119.9 . . ?
C13b C14b H14B 109.5 . . ?
O3b C14b H14B 130.4 . . ?
H14Ab C14b H14B 109.5 . . ?
C13b C14b H14C 109.5 . . ?
O3b C14b H14C 51.0 . . ?
H14Ab C14b H14C 109.5 . . ?
H14Bb C14b H14C 109.5 . . ?
O6 C15 C16 114.9(2) . . ?
O6 C15 H15A 108.5 . . ?
C16 C15 H15A 108.5 . . ?
O6 C15 H15B 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
MN1 O1 C1a C2a 9.0(9) . . . . ?
MN1 O1 C1a C4a 178.8(8) . . . . ?
O1 C1a C2a C3a -4.1(10) . . . . ?
C4a C1a C2a C3a -173.6(10) . . . . ?
MN1 O4a C3a C2a 4.5(8) . . . . ?
MN1 O4a C3a C5a -174.3(4) . . . . ?
C1a C2a C3a O4a -2.7(9) . . . . ?
C1a C2a C3a C5a 176.2(6) . . . . ?
MN1 O5a C6a C7a 117.5(13) . . . . ?
MN1 O1 C8b C9b -8.7(9) . . . . ?
MN1 O1 C8b C11b 176.2(10) . . . . ?
O1 C8b C9b C10b 3.6(10) . . . . ?
C11b C8b C9b C10b 178.8(11) . . . . ?
MN1 O2b C10b C9b -6.2(8) . . . . ?
MN1 O2b C10b C12b 174.7(4) . . . . ?
C8b C9b C10b O2b 3.9(9) . . . . ?
C8b C9b C10b C12b -176.9(6) . . . . ?
MN1 O3b C13b C14b -135.1(16) . . . . ?
MN1 O3b C14b C13b 99.4(17) . . . . ?
MN1 O6 C15 C16 -63.9(4) 2_665 . . . ?
MN1 O6 C15 C16 62.8(4) 4_656 . . . ?
MN1 O6 C15 C16 179.6(3) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4a H3b O3b . . 2_665 2.693(8) 1.228 2.063 107.1 no
O3b H3b O4a . . 2_665 2.693(8) 0.950 2.373 99.2 no
O3b H3b O3b . . 2_665 2.296(9) 0.950 2.063 91.6 no
O5a H5a O5a . . 4_656 2.317(9) 0.950 1.839 108.1 no
O5a H5a O2b . . 4_656 2.716(8) 0.950 2.089 122.1 no

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


_chemical_name_systematic        1a
_chemical_name_common            1a
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: EtOH and toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_6a
_database_code_depnum_ccdc_archive 'CCDC 1865080'
_audit_update_record             
;
2018-08-31 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C52 H54 Mn2 N4 O6'
_chemical_formula_moiety         'C52 H54 Mn2 N4 O6'
_chemical_formula_weight         940.90
_chemical_melting_point          230-234

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.4733(10)
_cell_length_b                   20.948(2)
_cell_length_c                   10.6581(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.542(2)
_cell_angle_gamma                90.0000
_cell_volume                     2331.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5291
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984.00
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.971

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

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            38145
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         3.004
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5350
_reflns_number_gt                4235
_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).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0927
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5350
_refine_ls_number_parameters     367
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0557P)²+0.3564P] 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          0.002
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.26
_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 0.0033 0.0016
;
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)
;
Mn Mn 0.3368 0.7283
;
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)
;
O O 0.0106 0.0060
;
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 1.04498(2) 0.05263(2) 0.90393(2) 0.02297(9) Uani 1 1 d . . . . .
O1 O 1.10612(11) 0.13630(5) 1.01488(11) 0.0298(3) Uani 1 1 d . . . . .
O2 O 0.94014(12) 0.12373(6) 0.78700(11) 0.0318(3) Uani 1 1 d . . . . .
O3 O 1.12349(11) -0.01359(6) 1.03411(11) 0.0294(3) Uani 1 1 d . . . . .
N1 N 1.22272(13) 0.07228(6) 0.78585(12) 0.0257(3) Uani 1 1 d . . . . .
N2 N 1.04315(12) -0.01819(6) 0.73600(12) 0.0223(3) Uani 1 1 d . . . . .
C1 C 1.06138(17) 0.19192(8) 1.00941(15) 0.0298(4) Uani 1 1 d . . . . .
C2 C 0.96940(18) 0.21477(8) 0.91778(16) 0.0350(4) Uani 1 1 d . . . . .
H2 H 0.941978 0.257659 0.926464 0.042 Uiso 1 1 calc R U . . .
C3 C 0.91391(17) 0.18043(9) 0.81446(15) 0.0321(4) Uani 1 1 d . . . . .
C4 C 1.1127(2) 0.23721(9) 1.11222(19) 0.0424(5) Uani 1 1 d . . . . .
H4A H 1.206316 0.238898 1.113971 0.051 Uiso 1 1 calc R U . . .
H4B H 1.087552 0.222068 1.193705 0.051 Uiso 1 1 calc R U . . .
H4C H 1.077355 0.279965 1.095462 0.051 Uiso 1 1 calc R U . . .
C5 C 0.8134(2) 0.21329(11) 0.72726(18) 0.0474(5) Uani 1 1 d . . . . .
H5A H 0.728670 0.196015 0.741168 0.057 Uiso 1 1 calc R U . . .
H5B H 0.831688 0.205865 0.639699 0.057 Uiso 1 1 calc R U . . .
H5C H 0.814622 0.259246 0.744475 0.057 Uiso 1 1 calc R U . . .
C6 C 1.31089(17) 0.11730(8) 0.81024(17) 0.0333(4) Uani 1 1 d . . . . .
H6 H 1.307411 0.141782 0.884919 0.040 Uiso 1 1 calc R U . . .
C7 C 1.40819(17) 0.13041(9) 0.73180(18) 0.0374(4) Uani 1 1 d . . . . .
H7 H 1.469015 0.163032 0.753360 0.045 Uiso 1 1 calc R U . . .
C8 C 1.41524(16) 0.09592(9) 0.62370(17) 0.0317(4) Uani 1 1 d . . . . .
H8 H 1.480970 0.104304 0.569427 0.038 Uiso 1 1 calc R U . . .
C9 C 1.32384(15) 0.04776(7) 0.59365(15) 0.0252(3) Uani 1 1 d . . . . .
C10 C 1.32222(16) 0.00996(8) 0.48166(15) 0.0288(4) Uani 1 1 d . . . . .
H10 H 1.385414 0.016975 0.423954 0.035 Uiso 1 1 calc R U . . .
C11 C 1.23216(16) -0.03563(8) 0.45656(15) 0.0275(3) Uani 1 1 d . . . . .
H11 H 1.233028 -0.060102 0.381581 0.033 Uiso 1 1 calc R U . . .
C12 C 1.13570(15) -0.04741(7) 0.54155(14) 0.0233(3) Uani 1 1 d . . . . .
C13 C 1.04017(15) -0.09426(7) 0.52045(15) 0.0264(3) Uani 1 1 d . . . . .
H13 H 1.036760 -0.119621 0.446366 0.032 Uiso 1 1 calc R U . . .
C14 C 0.95222(15) -0.10311(8) 0.60710(15) 0.0267(3) Uani 1 1 d . . . . .
H14 H 0.888887 -0.135465 0.594903 0.032 Uiso 1 1 calc R U . . .
C15 C 0.95641(15) -0.06385(7) 0.71454(15) 0.0253(3) Uani 1 1 d . . . . .
H15 H 0.894689 -0.070298 0.773997 0.030 Uiso 1 1 calc R U . . .
C16 C 1.22916(15) 0.03801(7) 0.67838(14) 0.0220(3) Uani 1 1 d . . . . .
C17 C 1.13297(14) -0.01065(7) 0.65195(14) 0.0211(3) Uani 1 1 d . . . . .
C21 C 0.6130(2) 0.31392(14) 0.9004(3) 0.0623(7) Uani 1 1 d . . . . .
C18A C 1.2518(5) -0.0231(4) 1.0720(6) 0.0551(14) Uani 0.5 1 d . . P A 1
H18A H 1.299351 0.017157 1.061985 0.066 Uiso 0.5 1 calc R U P A 1
H18B H 1.260369 -0.034837 1.162269 0.066 Uiso 0.5 1 calc R U P A 1
C24A C 0.3806(4) 0.3515(2) 0.7709(5) 0.0465(11) Uani 0.6 1 d . . P B 1
H24A H 0.300223 0.362478 0.728850 0.056 Uiso 0.6 1 calc R U P B 1
C25A C 0.3887(6) 0.3015(3) 0.8578(6) 0.0439(15) Uani 0.6 1 d . . P B 1
H25A H 0.313736 0.278746 0.875671 0.053 Uiso 0.6 1 calc R U P B 1
C19A C 1.3044(8) -0.0705(4) 1.0030(7) 0.118(3) Uani 0.5 1 d . . P A 1
H19A H 1.243778 -0.106042 0.991155 0.176 Uiso 0.5 1 calc R U P A 1
H19B H 1.383883 -0.085713 1.048028 0.176 Uiso 0.5 1 calc R U P A 1
H19C H 1.323159 -0.053570 0.920762 0.176 Uiso 0.5 1 calc R U P A 1
C20A C 0.5075(4) 0.28494(17) 0.9185(3) 0.0418(8) Uani 0.6 1 d . . P B 1
C22A C 0.6044(5) 0.3683(3) 0.8058(5) 0.0592(14) Uani 0.6 1 d . . P B 1
H22A H 0.679105 0.391095 0.787531 0.071 Uiso 0.6 1 calc R U P B 1
C26A C 0.5196(6) 0.2337(3) 1.0111(5) 0.0593(12) Uani 0.6 1 d . . P B 1
H26A H 0.581686 0.202173 0.985745 0.089 Uiso 0.6 1 calc R U P B 1
H26B H 0.436180 0.213104 1.016470 0.089 Uiso 0.6 1 calc R U P B 1
H26C H 0.549055 0.251377 1.093529 0.089 Uiso 0.6 1 calc R U P B 1
C23A C 0.4865(4) 0.3842(2) 0.7467(5) 0.0516(10) Uani 0.6 1 d . . P B 1
H23A H 0.480170 0.418513 0.688382 0.062 Uiso 0.6 1 calc R U P B 1
C23B C 0.4354(6) 0.2489(3) 0.9849(5) 0.0437(12) Uani 0.4 1 d . . P B 2
H23B H 0.404787 0.218113 1.040696 0.052 Uiso 0.4 1 calc R U P B 2
C20B C 0.5313(6) 0.3387(3) 0.8289(5) 0.0489(14) Uani 0.4 1 d . . P B 2
C24B C 0.3512(6) 0.2797(3) 0.8990(6) 0.0384(15) Uani 0.4 1 d . . P B 2
H24B H 0.262326 0.269910 0.894216 0.046 Uiso 0.4 1 calc R U P B 2
C22B C 0.5658(8) 0.2632(4) 0.9892(9) 0.062(2) Uani 0.4 1 d . . P B 2
H22B H 0.624775 0.241604 1.046840 0.075 Uiso 0.4 1 calc R U P B 2
C26B C 0.5736(13) 0.3870(5) 0.7421(9) 0.084(4) Uani 0.4 1 d . . P B 2
H26D H 0.566504 0.429422 0.779462 0.125 Uiso 0.4 1 calc R U P B 2
H26E H 0.519763 0.384912 0.662704 0.125 Uiso 0.4 1 calc R U P B 2
H26F H 0.663013 0.378844 0.725930 0.125 Uiso 0.4 1 calc R U P B 2
C25B C 0.3982(9) 0.3253(4) 0.8195(8) 0.0361(18) Uani 0.4 1 d . . P B 2
H25B H 0.341820 0.347101 0.759795 0.043 Uiso 0.4 1 calc R U P B 2
C18B C 1.2385(4) -0.0482(2) 1.0165(5) 0.0369(10) Uani 0.5 1 d . . P A 2
H18C H 1.253965 -0.050083 0.926128 0.044 Uiso 0.5 1 calc R U P A 2
H18D H 1.232824 -0.092289 1.048940 0.044 Uiso 0.5 1 calc R U P A 2
C19B C 1.3494(4) -0.0103(3) 1.0929(5) 0.0749(18) Uani 0.5 1 d . . P A 2
H19D H 1.361076 0.031193 1.052783 0.112 Uiso 0.5 1 calc R U P A 2
H19E H 1.429173 -0.034796 1.093778 0.112 Uiso 0.5 1 calc R U P A 2
H19F H 1.326811 -0.003708 1.179397 0.112 Uiso 0.5 1 calc R U P A 2


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# 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 O3 2.0844(11) . ?
MN1 O3 2.0983(12) 3_757 ?
MN1 O2 2.1819(12) . ?
MN1 O1 2.1820(11) . ?
MN1 N2 2.3236(13) . ?
MN1 N1 2.3642(14) . ?
MN1 MN1 3.2014(5) 3_757 ?
O1 C1 1.255(2) . ?
O2 C3 1.259(2) . ?
O3 C18A 1.386(5) . ?
O3 C18B 1.431(4) . ?
O3 MN1 2.0983(12) 3_757 ?
N1 C6 1.331(2) . ?
N1 C16 1.358(2) . ?
N2 C15 1.326(2) . ?
N2 C17 1.359(2) . ?
C1 C2 1.401(2) . ?
C1 C4 1.515(2) . ?
C2 C3 1.402(2) . ?
C2 H2 0.9500 . ?
C3 C5 1.514(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.396(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.367(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(2) . ?
C8 H8 0.9500 . ?
C9 C16 1.408(2) . ?
C9 C10 1.431(2) . ?
C10 C11 1.354(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.431(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(2) . ?
C12 C17 1.408(2) . ?
C13 C14 1.368(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.445(2) . ?
C21 C20B 1.216(7) . ?
C21 C20A 1.289(5) . ?
C21 C22A 1.519(7) . ?
C21 C22B 1.532(11) . ?
C18Aa C19A 1.377(10) . ?
C18Aa H18A 0.9900 . ?
C18Aa H18B 0.9900 . ?
C24Aa C23A 1.346(7) . ?
C24Aa C25A 1.396(7) . ?
C24Aa H24A 0.9500 . ?
C25Aa C20A 1.400(7) . ?
C25Aa H25A 0.9500 . ?
C19Aa H19A 0.9800 . ?
C19Aa H19B 0.9800 . ?
C19Aa H19C 0.9800 . ?
C20Aa C26A 1.457(7) . ?
C22Aa C23A 1.381(7) . ?
C22Aa H22A 0.9500 . ?
C26Aa H26A 0.9800 . ?
C26Aa H26B 0.9800 . ?
C26Aa H26C 0.9800 . ?
C23Aa H23A 0.9500 . ?
C23Bb C24B 1.380(9) . ?
C23Bb C22B 1.395(10) . ?
C23Bb H23B 0.9500 . ?
C20Bb C25B 1.418(11) . ?
C20Bb C26B 1.463(11) . ?
C24Bb C25B 1.393(9) . ?
C24Bb H24B 0.9500 . ?
C22Bb H22B 0.9500 . ?
C26Bb H26D 0.9800 . ?
C26Bb H26E 0.9800 . ?
C26Bb H26F 0.9800 . ?
C25Bb H25B 0.9500 . ?
C18Bb C19B 1.578(8) . ?
C18Bb H18C 0.9900 . ?
C18Bb H18D 0.9900 . ?
C19Bb H19D 0.9800 . ?
C19Bb H19E 0.9800 . ?
C19Bb H19F 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
O3 MN1 O3 80.12(5) . 3_757 ?
O3 MN1 O2 171.36(4) . . ?
O3 MN1 O2 92.76(5) 3_757 . ?
O3 MN1 O1 95.19(5) . . ?
O3 MN1 O1 111.13(5) 3_757 . ?
O2 MN1 O1 82.76(4) . . ?
O3 MN1 N2 93.82(5) . . ?
O3 MN1 N2 92.16(5) 3_757 . ?
O2 MN1 N2 91.31(4) . . ?
O1 MN1 N2 156.14(5) . . ?
O3 MN1 N1 100.63(5) . . ?
O3 MN1 N1 162.29(5) 3_757 . ?
O2 MN1 N1 87.65(5) . . ?
O1 MN1 N1 86.50(5) . . ?
N2 MN1 N1 70.12(5) . . ?
O3 MN1 MN1 40.22(3) . 3_757 ?
O3 MN1 MN1 39.90(3) 3_757 3_757 ?
O2 MN1 MN1 132.47(4) . 3_757 ?
O1 MN1 MN1 107.17(3) . 3_757 ?
N2 MN1 MN1 93.91(3) . 3_757 ?
N1 MN1 MN1 138.11(4) . 3_757 ?
C1 O1 MN1 128.90(11) . . ?
C3 O2 MN1 128.36(11) . . ?
C18Aa O3 MN1 127.7(2) . . ?
C18Bb O3 MN1 122.8(2) . . ?
C18Aa O3 MN1 132.2(2) . 3_757 ?
C18Bb O3 MN1 125.6(2) . 3_757 ?
MN1 O3 MN1 99.88(5) . 3_757 ?
C6 N1 C16 117.34(14) . . ?
C6 N1 MN1 125.65(11) . . ?
C16 N1 MN1 116.79(10) . . ?
C15 N2 C17 118.08(13) . . ?
C15 N2 MN1 123.84(11) . . ?
C17 N2 MN1 118.02(10) . . ?
O1 C1 C2 125.67(16) . . ?
O1 C1 C4 115.97(15) . . ?
C2 C1 C4 118.36(15) . . ?
C1 C2 C3 126.27(16) . . ?
C1 C2 H2 116.9 . . ?
C3 C2 H2 116.9 . . ?
O2 C3 C2 125.59(16) . . ?
O2 C3 C5 116.12(16) . . ?
C2 C3 C5 118.29(16) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 123.41(16) . . ?
N1 C6 H6 118.3 . . ?
C7 C6 H6 118.3 . . ?
C8 C7 C6 119.45(16) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 119.25(16) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C16 C9 C8 117.26(15) . . ?
C16 C9 C10 119.48(15) . . ?
C8 C9 C10 123.25(15) . . ?
C11 C10 C9 121.14(15) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.81(15) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C17 116.98(15) . . ?
C13 C12 C11 123.23(15) . . ?
C17 C12 C11 119.78(15) . . ?
C14 C13 C12 119.68(15) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.39(15) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N2 C15 C14 122.57(15) . . ?
N2 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
N1 C16 C9 123.28(14) . . ?
N1 C16 C17 117.19(14) . . ?
C9 C16 C17 119.53(14) . . ?
N2 C17 C12 123.25(14) . . ?
N2 C17 C16 117.51(13) . . ?
C12 C17 C16 119.25(14) . . ?
C20Aa C21 C22A 116.5(3) . . ?
C20Bb C21 C22B 116.0(5) . . ?
C19Aa C18Aa O3 111.6(7) . . ?
C19Aa C18Aa H18A 109.3 . . ?
O3 C18Aa H18A 109.3 . . ?
C19Aa C18Aa H18B 109.3 . . ?
O3 C18Aa H18B 109.3 . . ?
H18Aa C18Aa H18B 108.0 . . ?
C23Aa C24Aa C25A 120.1(5) . . ?
C23Aa C24Aa H24A 120.0 . . ?
C25Aa C24Aa H24A 120.0 . . ?
C24Aa C25Aa C20A 119.8(6) . . ?
C24Aa C25Aa H25A 120.1 . . ?
C20Aa C25Aa H25A 120.1 . . ?
C18Aa C19Aa H19A 109.5 . . ?
C18Aa C19Aa H19B 109.5 . . ?
H19Aa C19Aa H19B 109.5 . . ?
C18Aa C19Aa H19C 109.5 . . ?
H19Aa C19Aa H19C 109.5 . . ?
H19Ba C19Aa H19C 109.5 . . ?
C21 C20Aa C25A 123.8(4) . . ?
C21 C20Aa C26A 114.8(4) . . ?
C25Aa C20Aa C26A 121.5(5) . . ?
C23Aa C22Aa C21 119.1(5) . . ?
C23Aa C22Aa H22A 120.4 . . ?
C21 C22Aa H22A 120.4 . . ?
C20Aa C26Aa H26A 109.5 . . ?
C20Aa C26Aa H26B 109.5 . . ?
H26Aa C26Aa H26B 109.5 . . ?
C20Aa C26Aa H26C 109.5 . . ?
H26Aa C26Aa H26C 109.5 . . ?
H26Ba C26Aa H26C 109.5 . . ?
C24Aa C23Aa C22A 120.7(5) . . ?
C24Aa C23Aa H23A 119.6 . . ?
C22Aa C23Aa H23A 119.6 . . ?
C24Bb C23Bb C22B 119.6(7) . . ?
C24Bb C23Bb H23B 120.2 . . ?
C22Bb C23Bb H23B 120.2 . . ?
C21 C20Bb C25B 126.8(6) . . ?
C21 C20Bb C26B 117.2(8) . . ?
C25Bb C20Bb C26B 116.0(8) . . ?
C23Bb C24Bb C25B 119.1(7) . . ?
C23Bb C24Bb H24B 120.5 . . ?
C25Bb C24Bb H24B 120.5 . . ?
C23Bb C22Bb C21 119.4(7) . . ?
C23Bb C22Bb H22B 120.3 . . ?
C21 C22Bb H22B 120.3 . . ?
C20Bb C26Bb H26D 109.5 . . ?
C20Bb C26Bb H26E 109.5 . . ?
H26Db C26Bb H26E 109.5 . . ?
C20Bb C26Bb H26F 109.5 . . ?
H26Db C26Bb H26F 109.5 . . ?
H26Eb C26Bb H26F 109.5 . . ?
C24Bb C25Bb C20B 119.1(9) . . ?
C24Bb C25Bb H25B 120.5 . . ?
C20Bb C25Bb H25B 120.5 . . ?
O3 C18Bb C19B 105.7(4) . . ?
O3 C18Bb H18C 110.6 . . ?
C19Bb C18Bb H18C 110.6 . . ?
O3 C18Bb H18D 110.6 . . ?
C19Bb C18Bb H18D 110.6 . . ?
H18Cb C18Bb H18D 108.7 . . ?
C18Bb C19Bb H19D 109.5 . . ?
C18Bb C19Bb H19E 109.5 . . ?
H19Db C19Bb H19E 109.5 . . ?
C18Bb C19Bb H19F 109.5 . . ?
H19Db C19Bb H19F 109.5 . . ?
H19Eb C19Bb H19F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
MN1 O1 C1 C2 -8.3(3) . . . . ?
MN1 O1 C1 C4 171.48(12) . . . . ?
O1 C1 C2 C3 -1.9(3) . . . . ?
C4 C1 C2 C3 178.25(19) . . . . ?
MN1 O2 C3 C2 14.2(3) . . . . ?
MN1 O2 C3 C5 -165.62(13) . . . . ?
C1 C2 C3 O2 -1.3(3) . . . . ?
C1 C2 C3 C5 178.56(19) . . . . ?
C16 N1 C6 C7 -0.2(3) . . . . ?
MN1 N1 C6 C7 -174.56(14) . . . . ?
N1 C6 C7 C8 0.1(3) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C7 C8 C9 C16 0.0(2) . . . . ?
C7 C8 C9 C10 178.92(16) . . . . ?
C16 C9 C10 C11 -0.9(2) . . . . ?
C8 C9 C10 C11 -179.74(15) . . . . ?
C9 C10 C11 C12 0.0(2) . . . . ?
C10 C11 C12 C13 -179.78(15) . . . . ?
C10 C11 C12 C17 0.9(2) . . . . ?
C17 C12 C13 C14 -1.4(2) . . . . ?
C11 C12 C13 C14 179.20(15) . . . . ?
C12 C13 C14 C15 1.9(2) . . . . ?
C17 N2 C15 C14 -1.8(2) . . . . ?
MN1 N2 C15 C14 175.32(11) . . . . ?
C13 C14 C15 N2 -0.2(2) . . . . ?
C6 N1 C16 C9 0.3(2) . . . . ?
MN1 N1 C16 C9 175.14(11) . . . . ?
C6 N1 C16 C17 -179.76(14) . . . . ?
MN1 N1 C16 C17 -4.93(18) . . . . ?
C8 C9 C16 N1 -0.2(2) . . . . ?
C10 C9 C16 N1 -179.14(15) . . . . ?
C8 C9 C16 C17 179.86(14) . . . . ?
C10 C9 C16 C17 0.9(2) . . . . ?
C15 N2 C17 C12 2.2(2) . . . . ?
MN1 N2 C17 C12 -175.07(11) . . . . ?
C15 N2 C17 C16 -178.22(13) . . . . ?
MN1 N2 C17 C16 4.51(17) . . . . ?
C13 C12 C17 N2 -0.6(2) . . . . ?
C11 C12 C17 N2 178.78(14) . . . . ?
C13 C12 C17 C16 179.82(13) . . . . ?
C11 C12 C17 C16 -0.8(2) . . . . ?
N1 C16 C17 N2 0.4(2) . . . . ?
C9 C16 C17 N2 -179.70(13) . . . . ?
N1 C16 C17 C12 179.97(13) . . . . ?
C9 C16 C17 C12 -0.1(2) . . . . ?
MN1 O3 C18Aa C19Aa -94.1(6) . . . . ?
MN1 O3 C18Aa C19Aa 91.8(5) 3_757 . . . ?
C23Aa C24Aa C25Aa C20Aa -0.8(8) . . . . ?
C22Aa C21 C20Aa C25Aa -0.8(5) . . . . ?
C22Aa C21 C20Aa C26Aa -179.2(3) . . . . ?
C24Aa C25Aa C20Aa C21 0.8(7) . . . . ?
C24Aa C25Aa C20Aa C26Aa 179.0(5) . . . . ?
C20Aa C21 C22Aa C23Aa 0.9(5) . . . . ?
C25Aa C24Aa C23Aa C22Aa 0.9(7) . . . . ?
C21 C22Aa C23Aa C24Aa -0.9(6) . . . . ?
C22Bb C21 C20Bb C25Bb -0.3(8) . . . . ?
C22Bb C21 C20Bb C26Bb -179.5(6) . . . . ?
C22Bb C23Bb C24Bb C25Bb -1.0(11) . . . . ?
C24Bb C23Bb C22Bb C21 1.3(9) . . . . ?
C20Bb C21 C22Bb C23Bb -0.7(7) . . . . ?
C23Bb C24Bb C25Bb C20Bb 0.1(13) . . . . ?
C21 C20Bb C25Bb C24Bb 0.6(13) . . . . ?
C26Bb C20Bb C25Bb C24Bb 179.8(8) . . . . ?
MN1 O3 C18Bb C19Bb 96.9(4) . . . . ?
MN1 O3 C18Bb C19Bb -127.7(3) 3_757 . . . ?

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

#==============================================================================
# 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
#==============================================================================
_chemical_name_systematic        6a
_chemical_name_common            6a
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
