# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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. 
# 
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data_si146_model_bim
_database_code_depnum_ccdc_archive 'CCDC 2182612'
loop_
_audit_author_name
_audit_author_address
'Gavin Craig'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C33 H30 Mn N6 O3'
_chemical_formula_sum            'C33 H30 Br Mn N6 O3'
_chemical_formula_weight         693.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         MnBrC33H30N6O3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   32.0896(6)
_cell_length_b                   9.7834(2)
_cell_length_c                   20.0973(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.478(2)
_cell_angle_gamma                90
_cell_volume                     6269.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23708
_cell_measurement_temperature    93
_cell_measurement_theta_max      29.1560
_cell_measurement_theta_min      2.1400
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.623
_exptl_absorpt_coefficient_mu    1.740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42157
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.237
_diffrn_reflns_theta_min         2.040
_diffrn_ambient_temperature      93
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  66.00   0.50    8.00    --  -23.00  45.00 160.96   58
  2  ω   -111.00 -84.00   0.50    8.00    --  -23.00  45.00  60.00   54
  3  ω    -74.00 -48.00   0.50    8.00    --  -23.00  45.00  60.00   52
  4  ω    -36.00   3.00   0.50    8.00    --  -23.00  45.00  60.00   78
  5  ω     21.00  66.00   0.50    8.00    --  -23.00  45.00  60.00   90
  6  ω   -106.00  66.00   0.50    8.00    --  -23.00  45.00   0.00  344
  7  ω   -112.00 -18.00   0.50    8.00    --  -23.00  45.00 120.00  188
  8  ω     39.00  66.00   0.50    8.00    --  -23.00  45.00 120.00   54
  9  ω    -73.00  65.00   0.50    8.00    --  -23.00  45.00  30.00  276
 10  ω   -112.00 -87.00   0.50    8.00    --  -23.00  45.00 150.00   50
 11  ω    -57.00 -32.00   0.50    8.00    --  -23.00  45.00 150.00   50
 12  ω     -6.00  47.00   0.50    8.00    --  -23.00  45.00 150.00  106
 13  ω    -32.00  -7.00   0.50    8.00    --  -23.00  45.00  90.00   50
 14  ω     20.00  65.00   0.50    8.00    --  -23.00  45.00  90.00   90
 15  ω   -112.00 -41.00   0.50    8.00    --  -23.00  45.00 160.96  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0186869000
_diffrn_orient_matrix_UB_12      0.0185763000
_diffrn_orient_matrix_UB_13      0.0135696000
_diffrn_orient_matrix_UB_21      0.0113730000
_diffrn_orient_matrix_UB_22      0.0054035000
_diffrn_orient_matrix_UB_23      0.0322566000
_diffrn_orient_matrix_UB_31      0.0040496000
_diffrn_orient_matrix_UB_32      0.0698555000
_diffrn_orient_matrix_UB_33      -0.0060816000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    0.814
_reflns_Friedel_fraction_max     0.687
_reflns_number_gt                12800
_reflns_number_total             13888
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.103(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         13888
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0991P)²+11.7270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1384
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.897(9)
 0.103(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C54(H54A,H54B), C44(H44A,H44B), C14(H14A,H14B), C4(H4A,H4B),
 C24(H24A,H24B)
3.b Aromatic/amide H refined with riding coordinates:
 C51(H51), C56(H56), C42(H42), C7(H7), C33(H33), C41(H41), C43(H43), C10(H10),
 C6(H6), C23(H23), C53(H53), C1(H1), C22(H22), C21(H21), C28(H28), C11(H11),
 C40(H40), C27(H27), C59(H59), C60(H60), C9(H9), C8(H8), C58(H58), C52(H52),
 C20(H20), C57(H57), C16(H16), C17(H17), C50(H50), C36(H36), C31(H31), C32(H32),
  C38(H38), C12(H12), C29(H29), C3(H3), C26(H26), C39(H39), C13(H13), C30(H30),
 C46(H46), C19(H19), C37(H37), C48(H48), C47(H47), C49(H49), C2(H2), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Br2 Br 0.33903(2) 0.67232(6) 0.55190(3) 0.02255(14) Uani 1 1 d . . . . .
Br1 Br 0.68338(2) 0.72966(6) 0.42610(3) 0.02707(15) Uani 1 1 d . . . . .
Mn2 Mn 0.41564(3) 1.18761(8) 0.59616(4) 0.01348(16) Uani 1 1 d . . . . .
Mn1 Mn 0.59307(3) 0.26208(9) 0.38103(4) 0.01881(18) Uani 1 1 d . . . . .
N11 N 0.35087(15) 1.1973(5) 0.5778(2) 0.0146(9) Uani 1 1 d . . . . .
O4 O 0.41548(14) 1.4099(4) 0.6951(2) 0.0257(9) Uani 1 1 d . . . . .
O6 O 0.42921(15) 1.3948(5) 0.4945(2) 0.0280(10) Uani 1 1 d . . . . .
N3 N 0.59916(14) 0.4105(5) 0.3083(2) 0.0171(9) Uani 1 1 d . . . . .
N5 N 0.59821(15) 0.4155(5) 0.4515(2) 0.0173(9) Uani 1 1 d . . . . .
O3 O 0.50071(16) 0.2776(6) 0.3559(3) 0.0387(12) Uani 1 1 d . . . . .
N12 N 0.28769(15) 1.2888(5) 0.5624(2) 0.0153(9) Uani 1 1 d . . . . .
N2 N 0.72563(16) 0.2851(5) 0.4208(2) 0.0182(9) Uani 1 1 d . . . . .
N9 N 0.41150(14) 1.0382(5) 0.5235(2) 0.0150(9) Uani 1 1 d . . . . .
N6 N 0.59090(14) 0.6087(5) 0.5048(2) 0.0164(9) Uani 1 1 d . . . . .
O5 O 0.50815(15) 1.1891(5) 0.6199(3) 0.0335(11) Uani 1 1 d . . . . .
N7 N 0.41064(14) 1.0376(5) 0.6694(2) 0.0130(8) Uani 1 1 d . . . . .
N10 N 0.41771(14) 0.8514(5) 0.4646(2) 0.0156(9) Uani 1 1 d . . . . .
N4 N 0.61452(15) 0.5985(5) 0.2561(2) 0.0178(9) Uani 1 1 d . . . . .
O2 O 0.59094(15) 0.0404(5) 0.2808(3) 0.0338(11) Uani 1 1 d . . . . .
N8 N 0.39782(15) 0.8496(5) 0.7233(2) 0.0175(9) Uani 1 1 d . . . . .
O1 O 0.5794(2) 0.0608(5) 0.4853(3) 0.0447(14) Uani 1 1 d . . . . .
N1 N 0.65789(16) 0.2430(5) 0.4002(3) 0.0189(9) Uani 1 1 d . . . . .
C51 C 0.32890(17) 1.3114(5) 0.5787(3) 0.0155(10) Uani 1 1 d . . . . .
H51 H 0.340760 1.398635 0.589496 0.019 Uiso 1 1 calc R U . . .
C34 C 0.3852(2) 0.7068(6) 0.7337(3) 0.0210(11) Uani 1 1 d . . . . .
H34A H 0.410136 0.654415 0.752918 0.025 Uiso 1 1 calc R U . . .
H34B H 0.375221 0.665811 0.689778 0.025 Uiso 1 1 calc R U . . .
C56 C 0.18833(19) 1.3237(6) 0.6112(3) 0.0224(12) Uani 1 1 d . . . . .
H56 H 0.175573 1.304967 0.567123 0.027 Uiso 1 1 calc R U . . .
C42 C 0.38863(17) 1.0529(6) 0.4610(3) 0.0164(10) Uani 1 1 d . . . . .
H42 H 0.372949 1.131567 0.446064 0.020 Uiso 1 1 calc R U . . .
C55 C 0.22956(17) 1.3712(5) 0.6211(3) 0.0157(10) Uani 1 1 d . . . . .
C7 C 0.8345(2) 0.2023(6) 0.3065(3) 0.0223(12) Uani 1 1 d . . . . .
H7 H 0.850114 0.120776 0.302477 0.027 Uiso 1 1 calc R U . . .
C33 C 0.42086(18) 0.9330(6) 0.7688(3) 0.0192(11) Uani 1 1 d . . . . .
H33 H 0.429851 0.913538 0.814442 0.023 Uiso 1 1 calc R U . . .
C41 C 0.42851(16) 0.9155(6) 0.5229(3) 0.0162(10) Uani 1 1 d . . . . .
H41 H 0.446208 0.877293 0.559301 0.019 Uiso 1 1 calc R U . . .
C35 C 0.35120(19) 0.6934(6) 0.7796(3) 0.0183(11) Uani 1 1 d . . . . .
C43 C 0.39213(16) 0.9374(6) 0.4245(3) 0.0169(10) Uani 1 1 d . . . . .
H43 H 0.379455 0.919838 0.380345 0.020 Uiso 1 1 calc R U . . .
C25 C 0.54518(18) 0.7428(6) 0.5713(3) 0.0189(11) Uani 1 1 d . . . . .
C54 C 0.25423(16) 1.3907(6) 0.5620(3) 0.0162(10) Uani 1 1 d . . . . .
H54A H 0.235141 1.382641 0.519940 0.019 Uiso 1 1 calc R U . . .
H54B H 0.266624 1.483465 0.563708 0.019 Uiso 1 1 calc R U . . .
C5 C 0.78937(17) 0.3413(6) 0.3677(3) 0.0189(11) Uani 1 1 d . . . . .
C10 C 0.78819(19) 0.4400(6) 0.3180(3) 0.0236(12) Uani 1 1 d . . . . .
H10 H 0.772237 0.520991 0.321416 0.028 Uiso 1 1 calc R U . . .
C6 C 0.81277(18) 0.2225(6) 0.3618(3) 0.0196(11) Uani 1 1 d . . . . .
H6 H 0.813846 0.154828 0.395814 0.024 Uiso 1 1 calc R U . . .
C44 C 0.43117(18) 0.7155(6) 0.4464(3) 0.0175(10) Uani 1 1 d . . . . .
H44A H 0.406476 0.662372 0.426997 0.021 Uiso 1 1 calc R U . . .
H44B H 0.443687 0.667311 0.487172 0.021 Uiso 1 1 calc R U . . .
C23 C 0.61922(18) 0.5322(6) 0.5451(3) 0.0187(10) Uani 1 1 d . . . . .
H23 H 0.632982 0.557364 0.587692 0.022 Uiso 1 1 calc R U . . .
C53 C 0.32137(17) 1.0951(6) 0.5614(3) 0.0166(10) Uani 1 1 d . . . . .
H53 H 0.327564 1.000646 0.557746 0.020 Uiso 1 1 calc R U . . .
C1 C 0.68722(19) 0.3390(6) 0.4066(3) 0.0206(11) Uani 1 1 d . . . . .
H1 H 0.681717 0.434065 0.401787 0.025 Uiso 1 1 calc R U . . .
C22 C 0.62366(18) 0.4130(6) 0.5120(3) 0.0211(11) Uani 1 1 d . . . . .
H22 H 0.641416 0.339426 0.527786 0.025 Uiso 1 1 calc R U . . .
C21 C 0.57892(17) 0.5355(6) 0.4496(3) 0.0172(10) Uani 1 1 d . . . . .
H21 H 0.559187 0.565643 0.413798 0.021 Uiso 1 1 calc R U . . .
C28 C 0.5140(2) 0.8578(8) 0.6597(3) 0.0337(16) Uani 1 1 d . . . . .
H28 H 0.512092 0.935202 0.687725 0.040 Uiso 1 1 calc R U . . .
C63 C 0.5364(2) 0.2756(6) 0.3656(3) 0.0237(12) Uani 1 1 d . . . . .
C45 C 0.46300(17) 0.7224(6) 0.3962(3) 0.0181(10) Uani 1 1 d . . . . .
C11 C 0.61918(17) 0.5301(6) 0.3140(3) 0.0161(10) Uani 1 1 d . . . . .
H11 H 0.634675 0.562460 0.354022 0.019 Uiso 1 1 calc R U . . .
C40 C 0.3606(2) 0.6630(6) 0.8466(3) 0.0233(12) Uani 1 1 d . . . . .
H40 H 0.388989 0.651017 0.864774 0.028 Uiso 1 1 calc R U . . .
C27 C 0.5423(2) 0.8577(7) 0.6125(3) 0.0254(13) Uani 1 1 d . . . . .
H27 H 0.559619 0.935004 0.607947 0.030 Uiso 1 1 calc R U . . .
C14 C 0.63669(19) 0.7238(6) 0.2420(3) 0.0199(11) Uani 1 1 d . . . . .
H14A H 0.650149 0.762777 0.284562 0.024 Uiso 1 1 calc R U . . .
H14B H 0.616319 0.791575 0.221247 0.024 Uiso 1 1 calc R U . . .
C59 C 0.2253(2) 1.3778(7) 0.7403(3) 0.0263(13) Uani 1 1 d . . . . .
H59 H 0.237928 1.396986 0.784342 0.032 Uiso 1 1 calc R U . . .
C60 C 0.24766(18) 1.3984(6) 0.6860(3) 0.0211(11) Uani 1 1 d . . . . .
H60 H 0.275654 1.431318 0.693121 0.025 Uiso 1 1 calc R U . . .
C9 C 0.81045(19) 0.4205(7) 0.2628(3) 0.0258(13) Uani 1 1 d . . . . .
H9 H 0.809838 0.488764 0.229113 0.031 Uiso 1 1 calc R U . . .
C15 C 0.66952(18) 0.6973(6) 0.1959(3) 0.0196(11) Uani 1 1 d . . . . .
C8 C 0.83332(19) 0.3024(7) 0.2571(3) 0.0235(12) Uani 1 1 d . . . . .
H8 H 0.848264 0.289418 0.219377 0.028 Uiso 1 1 calc R U . . .
C58 C 0.1845(2) 1.3294(7) 0.7301(3) 0.0268(13) Uani 1 1 d . . . . .
H58 H 0.169281 1.313742 0.767273 0.032 Uiso 1 1 calc R U . . .
C52 C 0.28238(18) 1.1506(6) 0.5514(3) 0.0185(11) Uani 1 1 d . . . . .
H52 H 0.256708 1.103799 0.539326 0.022 Uiso 1 1 calc R U . . .
C4 C 0.76547(17) 0.3614(6) 0.4274(3) 0.0189(11) Uani 1 1 d . . . . .
H4A H 0.783044 0.330696 0.468332 0.023 Uiso 1 1 calc R U . . .
H4B H 0.759580 0.459917 0.432461 0.023 Uiso 1 1 calc R U . . .
C20 C 0.6798(2) 0.7976(6) 0.1516(3) 0.0253(13) Uani 1 1 d . . . . .
H20 H 0.665359 0.882524 0.149493 0.030 Uiso 1 1 calc R U . . .
C57 C 0.1660(2) 1.3036(7) 0.6655(3) 0.0261(13) Uani 1 1 d . . . . .
H57 H 0.137795 1.272150 0.658551 0.031 Uiso 1 1 calc R U . . .
C24 C 0.57635(19) 0.7449(6) 0.5192(3) 0.0177(10) Uani 1 1 d . . . . .
H24A H 0.562804 0.786629 0.477388 0.021 Uiso 1 1 calc R U . . .
H24B H 0.600714 0.802325 0.535878 0.021 Uiso 1 1 calc R U . . .
C16 C 0.69146(19) 0.5744(6) 0.1981(3) 0.0225(12) Uani 1 1 d . . . . .
H16 H 0.685192 0.505459 0.228748 0.027 Uiso 1 1 calc R U . . .
C17 C 0.72248(19) 0.5506(7) 0.1562(3) 0.0274(13) Uani 1 1 d . . . . .
H17 H 0.736907 0.465673 0.157937 0.033 Uiso 1 1 calc R U . . .
C50 C 0.4887(2) 0.8363(7) 0.3930(3) 0.0250(13) Uani 1 1 d . . . . .
H50 H 0.486243 0.911315 0.422294 0.030 Uiso 1 1 calc R U . . .
C36 C 0.3094(2) 0.7068(6) 0.7531(4) 0.0286(14) Uani 1 1 d . . . . .
H36 H 0.302594 0.724724 0.706669 0.034 Uiso 1 1 calc R U . . .
C31 C 0.39230(17) 0.9167(6) 0.6645(3) 0.0164(10) Uani 1 1 d . . . . .
H31 H 0.377226 0.881739 0.624698 0.020 Uiso 1 1 calc R U . . .
C32 C 0.42806(17) 1.0487(6) 0.7348(3) 0.0170(10) Uani 1 1 d . . . . .
H32 H 0.442958 1.126159 0.753498 0.020 Uiso 1 1 calc R U . . .
C38 C 0.2875(2) 0.6658(7) 0.8612(4) 0.0362(18) Uani 1 1 d . . . . .
H38 H 0.265701 0.657445 0.889277 0.043 Uiso 1 1 calc R U . . .
C12 C 0.58081(18) 0.4054(7) 0.2431(3) 0.0229(12) Uani 1 1 d . . . . .
H12 H 0.564124 0.332155 0.223931 0.028 Uiso 1 1 calc R U . . .
C29 C 0.4890(2) 0.7469(8) 0.6662(3) 0.0333(16) Uani 1 1 d . . . . .
H29 H 0.469960 0.747343 0.699162 0.040 Uiso 1 1 calc R U . . .
C3 C 0.7212(2) 0.1452(6) 0.4237(3) 0.0231(12) Uani 1 1 d . . . . .
H3 H 0.742822 0.079368 0.432788 0.028 Uiso 1 1 calc R U . . .
C64 C 0.41533(18) 1.3213(6) 0.6574(3) 0.0179(11) Uani 1 1 d . . . . .
C26 C 0.51915(19) 0.6328(7) 0.5778(3) 0.0256(12) Uani 1 1 d . . . . .
H26 H 0.520514 0.555555 0.549521 0.031 Uiso 1 1 calc R U . . .
C39 C 0.3286(2) 0.6496(7) 0.8880(3) 0.0315(15) Uani 1 1 d . . . . .
H39 H 0.335214 0.629573 0.934267 0.038 Uiso 1 1 calc R U . . .
C65 C 0.47257(18) 1.1823(6) 0.6114(3) 0.0199(11) Uani 1 1 d . . . . .
C13 C 0.59006(18) 0.5201(6) 0.2106(3) 0.0209(11) Uani 1 1 d . . . . .
H13 H 0.581352 0.542220 0.165080 0.025 Uiso 1 1 calc R U . . .
C61 C 0.59202(19) 0.1270(7) 0.3192(3) 0.0256(12) Uani 1 1 d . . . . .
C30 C 0.4910(2) 0.6338(8) 0.6252(4) 0.0331(15) Uani 1 1 d . . . . .
H30 H 0.473222 0.557527 0.629599 0.040 Uiso 1 1 calc R U . . .
C66 C 0.42217(18) 1.3146(6) 0.5327(3) 0.0193(11) Uani 1 1 d . . . . .
C46 C 0.4670(2) 0.6144(7) 0.3528(3) 0.0280(13) Uani 1 1 d . . . . .
H46 H 0.449680 0.535947 0.354614 0.034 Uiso 1 1 calc R U . . .
C19 C 0.7109(2) 0.7748(7) 0.1105(3) 0.0318(15) Uani 1 1 d . . . . .
H19 H 0.717696 0.844563 0.080665 0.038 Uiso 1 1 calc R U . . .
C37 C 0.2777(2) 0.6942(7) 0.7941(5) 0.0375(17) Uani 1 1 d . . . . .
H37 H 0.249236 0.704987 0.775996 0.045 Uiso 1 1 calc R U . . .
C48 C 0.5211(2) 0.7328(10) 0.3036(4) 0.0381(19) Uani 1 1 d . . . . .
H48 H 0.540589 0.736759 0.271511 0.046 Uiso 1 1 calc R U . . .
C47 C 0.4961(2) 0.6200(9) 0.3067(4) 0.0369(17) Uani 1 1 d . . . . .
H47 H 0.498609 0.545400 0.277158 0.044 Uiso 1 1 calc R U . . .
C49 C 0.5180(2) 0.8406(9) 0.3471(4) 0.0347(16) Uani 1 1 d . . . . .
H49 H 0.535876 0.917720 0.345592 0.042 Uiso 1 1 calc R U . . .
C2 C 0.6791(2) 0.1210(6) 0.4109(3) 0.0243(12) Uani 1 1 d . . . . .
H2 H 0.666413 0.033229 0.409645 0.029 Uiso 1 1 calc R U . . .
C62 C 0.5859(2) 0.1388(7) 0.4452(3) 0.0279(13) Uani 1 1 d . . . . .
C18 C 0.7321(2) 0.6514(7) 0.1122(3) 0.0303(14) Uani 1 1 d . . . . .
H18 H 0.753177 0.636075 0.083340 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn2 N11 2.072(5) . ?
Mn2 N9 2.059(5) . ?
Mn2 N7 2.098(5) . ?
Mn2 C64 1.797(6) . ?
Mn2 C65 1.819(6) . ?
Mn2 C66 1.809(6) . ?
Mn1 N3 2.086(5) . ?
Mn1 N5 2.058(5) . ?
Mn1 N1 2.081(5) . ?
Mn1 C63 1.814(6) . ?
Mn1 C61 1.812(6) . ?
Mn1 C62 1.799(7) . ?
N11 C51 1.321(7) . ?
N11 C53 1.391(7) . ?
O4 C64 1.150(7) . ?
O6 C66 1.138(7) . ?
N3 C11 1.334(7) . ?
N3 C12 1.374(8) . ?
N5 C22 1.386(8) . ?
N5 C21 1.326(7) . ?
O3 C63 1.141(8) . ?
N12 C51 1.344(7) . ?
N12 C54 1.465(7) . ?
N12 C52 1.377(7) . ?
N2 C1 1.341(8) . ?
N2 C4 1.473(8) . ?
N2 C3 1.378(8) . ?
N9 C42 1.389(7) . ?
N9 C41 1.320(7) . ?
N6 C23 1.371(7) . ?
N6 C21 1.339(7) . ?
N6 C24 1.452(7) . ?
O5 C65 1.137(7) . ?
N7 C31 1.319(7) . ?
N7 C32 1.373(7) . ?
N10 C41 1.340(7) . ?
N10 C43 1.371(7) . ?
N10 C44 1.458(7) . ?
N4 C11 1.337(7) . ?
N4 C14 1.461(7) . ?
N4 C13 1.370(7) . ?
O2 C61 1.144(8) . ?
N8 C34 1.476(8) . ?
N8 C33 1.376(8) . ?
N8 C31 1.347(7) . ?
O1 C62 1.145(9) . ?
N1 C1 1.325(8) . ?
N1 C2 1.380(8) . ?
C51 H51 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.512(8) . ?
C56 H56 0.9500 . ?
C56 C55 1.396(8) . ?
C56 C57 1.388(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.358(8) . ?
C55 C54 1.512(8) . ?
C55 C60 1.391(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.392(8) . ?
C7 C8 1.391(9) . ?
C33 H33 0.9500 . ?
C33 C32 1.355(8) . ?
C41 H41 0.9500 . ?
C35 C40 1.379(9) . ?
C35 C36 1.392(9) . ?
C43 H43 0.9500 . ?
C25 C27 1.405(9) . ?
C25 C24 1.528(8) . ?
C25 C26 1.378(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C5 C10 1.387(8) . ?
C5 C6 1.396(8) . ?
C5 C4 1.508(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.398(9) . ?
C6 H6 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.516(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.358(8) . ?
C53 H53 0.9500 . ?
C53 C52 1.358(8) . ?
C1 H1 0.9500 . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.384(9) . ?
C28 C29 1.365(12) . ?
C45 C50 1.393(9) . ?
C45 C46 1.385(8) . ?
C11 H11 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.398(9) . ?
C27 H27 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.502(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(8) . ?
C59 C58 1.385(10) . ?
C60 H60 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.380(9) . ?
C15 C20 1.390(8) . ?
C15 C16 1.391(8) . ?
C8 H8 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.389(10) . ?
C52 H52 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C19 1.383(9) . ?
C57 H57 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C17 1.394(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(10) . ?
C50 H50 0.9500 . ?
C50 C49 1.390(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(11) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.377(11) . ?
C38 C37 1.379(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.349(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.365(9) . ?
C26 H26 0.9500 . ?
C26 C30 1.384(9) . ?
C39 H39 0.9500 . ?
C13 H13 0.9500 . ?
C30 H30 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.389(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(11) . ?
C37 H37 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.370(13) . ?
C48 C49 1.380(12) . ?
C47 H47 0.9500 . ?
C49 H49 0.9500 . ?
C2 H2 0.9500 . ?
C18 H18 0.9500 . ?

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
N11 Mn2 N7 90.12(17) . . ?
N9 Mn2 N11 85.59(18) . . ?
N9 Mn2 N7 89.82(17) . . ?
C64 Mn2 N11 90.3(2) . . ?
C64 Mn2 N9 175.8(2) . . ?
C64 Mn2 N7 91.3(2) . . ?
C64 Mn2 C65 89.4(3) . . ?
C64 Mn2 C66 89.6(3) . . ?
C65 Mn2 N11 178.9(2) . . ?
C65 Mn2 N9 94.7(2) . . ?
C65 Mn2 N7 91.0(2) . . ?
C66 Mn2 N11 92.1(2) . . ?
C66 Mn2 N9 89.5(2) . . ?
C66 Mn2 N7 177.6(2) . . ?
C66 Mn2 C65 86.8(3) . . ?
N5 Mn1 N3 88.19(18) . . ?
N5 Mn1 N1 86.40(19) . . ?
N1 Mn1 N3 91.21(19) . . ?
C63 Mn1 N3 90.0(2) . . ?
C63 Mn1 N5 93.8(2) . . ?
C63 Mn1 N1 178.8(3) . . ?
C61 Mn1 N3 91.3(3) . . ?
C61 Mn1 N5 176.5(2) . . ?
C61 Mn1 N1 90.1(2) . . ?
C61 Mn1 C63 89.7(3) . . ?
C62 Mn1 N3 177.3(2) . . ?
C62 Mn1 N5 90.1(2) . . ?
C62 Mn1 N1 90.7(3) . . ?
C62 Mn1 C63 88.0(3) . . ?
C62 Mn1 C61 90.5(3) . . ?
C51 N11 Mn2 124.2(4) . . ?
C51 N11 C53 105.1(5) . . ?
C53 N11 Mn2 130.7(4) . . ?
C11 N3 Mn1 129.2(4) . . ?
C11 N3 C12 105.4(5) . . ?
C12 N3 Mn1 125.3(4) . . ?
C22 N5 Mn1 125.8(4) . . ?
C21 N5 Mn1 128.7(4) . . ?
C21 N5 C22 105.6(5) . . ?
C51 N12 C54 126.1(5) . . ?
C51 N12 C52 107.5(5) . . ?
C52 N12 C54 126.2(5) . . ?
C1 N2 C4 126.0(5) . . ?
C1 N2 C3 107.6(5) . . ?
C3 N2 C4 126.3(5) . . ?
C42 N9 Mn2 123.6(4) . . ?
C41 N9 Mn2 131.2(4) . . ?
C41 N9 C42 105.2(5) . . ?
C23 N6 C24 126.2(5) . . ?
C21 N6 C23 107.9(5) . . ?
C21 N6 C24 126.0(5) . . ?
C31 N7 Mn2 130.0(4) . . ?
C31 N7 C32 105.9(5) . . ?
C32 N7 Mn2 124.1(4) . . ?
C41 N10 C43 107.8(4) . . ?
C41 N10 C44 126.2(5) . . ?
C43 N10 C44 126.0(5) . . ?
C11 N4 C14 125.4(5) . . ?
C11 N4 C13 107.5(5) . . ?
C13 N4 C14 126.5(5) . . ?
C33 N8 C34 127.0(5) . . ?
C31 N8 C34 125.1(5) . . ?
C31 N8 C33 107.5(5) . . ?
C1 N1 Mn1 129.7(4) . . ?
C1 N1 C2 105.3(5) . . ?
C2 N1 Mn1 124.9(4) . . ?
N11 C51 N12 111.7(5) . . ?
N11 C51 H51 124.2 . . ?
N12 C51 H51 124.2 . . ?
N8 C34 H34A 108.9 . . ?
N8 C34 H34B 108.9 . . ?
N8 C34 C35 113.4(5) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C55 120.0(6) . . ?
N9 C42 H42 125.2 . . ?
C43 C42 N9 109.6(5) . . ?
C43 C42 H42 125.2 . . ?
C56 C55 C54 120.1(5) . . ?
C60 C55 C56 119.1(5) . . ?
C60 C55 C54 120.8(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C8 C7 C6 119.6(6) . . ?
N8 C33 H33 127.1 . . ?
C32 C33 N8 105.7(5) . . ?
C32 C33 H33 127.1 . . ?
N9 C41 N10 111.5(5) . . ?
N9 C41 H41 124.2 . . ?
N10 C41 H41 124.2 . . ?
C40 C35 C34 121.4(6) . . ?
C40 C35 C36 119.2(6) . . ?
C36 C35 C34 119.3(6) . . ?
N10 C43 H43 127.0 . . ?
C42 C43 N10 105.9(5) . . ?
C42 C43 H43 127.0 . . ?
C27 C25 C24 119.1(5) . . ?
C26 C25 C27 119.2(6) . . ?
C26 C25 C24 121.7(5) . . ?
N12 C54 C55 111.1(4) . . ?
N12 C54 H54A 109.4 . . ?
N12 C54 H54B 109.4 . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C10 C5 C6 119.3(5) . . ?
C10 C5 C4 120.5(5) . . ?
C6 C5 C4 120.2(5) . . ?
C5 C10 H10 120.0 . . ?
C5 C10 C9 120.1(6) . . ?
C9 C10 H10 120.0 . . ?
C7 C6 C5 120.6(6) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
N10 C44 H44A 109.3 . . ?
N10 C44 H44B 109.3 . . ?
N10 C44 C45 111.5(4) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
N6 C23 H23 126.9 . . ?
C22 C23 N6 106.2(5) . . ?
C22 C23 H23 126.9 . . ?
N11 C53 H53 125.1 . . ?
C52 C53 N11 109.8(5) . . ?
C52 C53 H53 125.1 . . ?
N2 C1 H1 124.2 . . ?
N1 C1 N2 111.6(5) . . ?
N1 C1 H1 124.2 . . ?
N5 C22 H22 125.3 . . ?
C23 C22 N5 109.3(5) . . ?
C23 C22 H22 125.3 . . ?
N5 C21 N6 111.1(5) . . ?
N5 C21 H21 124.5 . . ?
N6 C21 H21 124.5 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C27 120.2(7) . . ?
O3 C63 Mn1 176.8(6) . . ?
C50 C45 C44 120.9(5) . . ?
C46 C45 C44 120.1(5) . . ?
C46 C45 C50 118.9(6) . . ?
N3 C11 N4 110.9(5) . . ?
N3 C11 H11 124.5 . . ?
N4 C11 H11 124.5 . . ?
C35 C40 H40 119.7 . . ?
C35 C40 C39 120.5(6) . . ?
C39 C40 H40 119.7 . . ?
C25 C27 H27 120.1 . . ?
C28 C27 C25 119.8(7) . . ?
C28 C27 H27 120.1 . . ?
N4 C14 H14A 109.3 . . ?
N4 C14 H14B 109.3 . . ?
N4 C14 C15 111.4(5) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.8(6) . . ?
C55 C60 H60 119.6 . . ?
C59 C60 C55 120.8(5) . . ?
C59 C60 H60 119.6 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.3(6) . . ?
C8 C9 H9 119.8 . . ?
C20 C15 C14 120.5(5) . . ?
C20 C15 C16 118.3(6) . . ?
C16 C15 C14 121.2(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(6) . . ?
C9 C8 H8 119.9 . . ?
C59 C58 H58 120.1 . . ?
C59 C58 C57 119.9(6) . . ?
C57 C58 H58 120.1 . . ?
N12 C52 H52 127.1 . . ?
C53 C52 N12 105.9(5) . . ?
C53 C52 H52 127.1 . . ?
N2 C4 C5 112.1(5) . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.5(6) . . ?
C19 C20 H20 119.7 . . ?
C56 C57 C58 120.3(6) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
N6 C24 C25 112.1(5) . . ?
N6 C24 H24A 109.2 . . ?
N6 C24 H24B 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(6) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C45 C50 H50 119.9 . . ?
C49 C50 C45 120.3(6) . . ?
C49 C50 H50 119.9 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.3(7) . . ?
C37 C36 H36 119.9 . . ?
N7 C31 N8 110.9(5) . . ?
N7 C31 H31 124.5 . . ?
N8 C31 H31 124.5 . . ?
N7 C32 H32 125.0 . . ?
C33 C32 N7 110.0(5) . . ?
C33 C32 H32 125.0 . . ?
C39 C38 H38 119.7 . . ?
C39 C38 C37 120.6(6) . . ?
C37 C38 H38 119.7 . . ?
N3 C12 H12 125.1 . . ?
C13 C12 N3 109.7(5) . . ?
C13 C12 H12 125.1 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(6) . . ?
C30 C29 H29 119.7 . . ?
N2 C3 H3 127.2 . . ?
C2 C3 N2 105.6(5) . . ?
C2 C3 H3 127.2 . . ?
O4 C64 Mn2 177.8(5) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C30 120.6(7) . . ?
C30 C26 H26 119.7 . . ?
C40 C39 H39 120.3 . . ?
C38 C39 C40 119.4(7) . . ?
C38 C39 H39 120.3 . . ?
O5 C65 Mn2 174.9(5) . . ?
N4 C13 H13 126.8 . . ?
C12 C13 N4 106.4(5) . . ?
C12 C13 H13 126.8 . . ?
O2 C61 Mn1 178.9(6) . . ?
C29 C30 H30 120.2 . . ?
C26 C30 C29 119.5(7) . . ?
C26 C30 H30 120.2 . . ?
O6 C66 Mn2 175.1(5) . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.5(7) . . ?
C47 C46 H46 119.8 . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C18 120.8(6) . . ?
C18 C19 H19 119.6 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.9(7) . . ?
C38 C37 H37 120.1 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.3(6) . . ?
C49 C48 H48 119.9 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(7) . . ?
C48 C47 H47 119.9 . . ?
C50 C49 H49 120.1 . . ?
C48 C49 C50 119.9(7) . . ?
C48 C49 H49 120.1 . . ?
N1 C2 H2 125.1 . . ?
C3 C2 N1 109.9(5) . . ?
C3 C2 H2 125.1 . . ?
O1 C62 Mn1 176.9(7) . . ?
C17 C18 C19 119.4(6) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?

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
Mn2 N11 C51 N12 177.4(3) . . . . ?
Mn2 N11 C53 C52 -177.6(4) . . . . ?
Mn2 N9 C42 C43 179.8(4) . . . . ?
Mn2 N9 C41 N10 -179.5(4) . . . . ?
Mn2 N7 C31 N8 177.5(3) . . . . ?
Mn2 N7 C32 C33 -177.4(4) . . . . ?
Mn1 N3 C11 N4 -177.8(4) . . . . ?
Mn1 N3 C12 C13 177.8(4) . . . . ?
Mn1 N5 C22 C23 179.4(4) . . . . ?
Mn1 N5 C21 N6 -179.1(4) . . . . ?
Mn1 N1 C1 N2 178.2(4) . . . . ?
Mn1 N1 C2 C3 -178.4(4) . . . . ?
N11 C53 C52 N12 -0.6(6) . . . . ?
N3 C12 C13 N4 -0.1(7) . . . . ?
N2 C3 C2 N1 0.1(7) . . . . ?
N9 C42 C43 N10 -0.6(6) . . . . ?
N6 C23 C22 N5 -0.1(6) . . . . ?
N10 C44 C45 C50 26.6(8) . . . . ?
N10 C44 C45 C46 -153.6(5) . . . . ?
N4 C14 C15 C20 148.9(6) . . . . ?
N4 C14 C15 C16 -33.5(8) . . . . ?
N8 C34 C35 C40 -97.5(6) . . . . ?
N8 C34 C35 C36 84.9(7) . . . . ?
N8 C33 C32 N7 -1.0(6) . . . . ?
C51 N11 C53 C52 1.2(6) . . . . ?
C51 N12 C54 C55 -105.8(6) . . . . ?
C51 N12 C52 C53 -0.3(6) . . . . ?
C34 N8 C33 C32 174.0(5) . . . . ?
C34 N8 C31 N7 -173.4(5) . . . . ?
C34 C35 C40 C39 -179.4(5) . . . . ?
C34 C35 C36 C37 179.7(6) . . . . ?
C56 C55 C54 N12 -110.0(6) . . . . ?
C56 C55 C60 C59 0.4(9) . . . . ?
C42 N9 C41 N10 -0.5(6) . . . . ?
C55 C56 C57 C58 -0.7(10) . . . . ?
C33 N8 C34 C35 72.5(7) . . . . ?
C33 N8 C31 N7 0.4(6) . . . . ?
C41 N9 C42 C43 0.7(6) . . . . ?
C41 N10 C43 C42 0.3(6) . . . . ?
C41 N10 C44 C45 -106.8(6) . . . . ?
C35 C40 C39 C38 0.6(9) . . . . ?
C35 C36 C37 C38 -1.1(10) . . . . ?
C43 N10 C41 N9 0.1(6) . . . . ?
C43 N10 C44 C45 72.2(7) . . . . ?
C25 C26 C30 C29 0.3(10) . . . . ?
C54 N12 C51 N11 176.4(5) . . . . ?
C54 N12 C52 C53 -175.5(5) . . . . ?
C54 C55 C60 C59 -178.7(5) . . . . ?
C5 C10 C9 C8 0.7(9) . . . . ?
C10 C5 C6 C7 -0.4(9) . . . . ?
C10 C5 C4 N2 100.4(6) . . . . ?
C10 C9 C8 C7 -0.4(9) . . . . ?
C6 C7 C8 C9 -0.4(9) . . . . ?
C6 C5 C10 C9 -0.3(9) . . . . ?
C6 C5 C4 N2 -79.3(7) . . . . ?
C44 N10 C41 N9 179.3(5) . . . . ?
C44 N10 C43 C42 -178.8(5) . . . . ?
C44 C45 C50 C49 179.5(6) . . . . ?
C44 C45 C46 C47 180.0(6) . . . . ?
C23 N6 C21 N5 -0.5(6) . . . . ?
C23 N6 C24 C25 -75.1(7) . . . . ?
C53 N11 C51 N12 -1.5(6) . . . . ?
C1 N2 C4 C5 -105.4(6) . . . . ?
C1 N2 C3 C2 -0.1(6) . . . . ?
C1 N1 C2 C3 0.0(7) . . . . ?
C22 N5 C21 N6 0.5(6) . . . . ?
C21 N5 C22 C23 -0.2(6) . . . . ?
C21 N6 C23 C22 0.4(6) . . . . ?
C21 N6 C24 C25 104.7(6) . . . . ?
C28 C29 C30 C26 0.8(10) . . . . ?
C45 C50 C49 C48 1.2(10) . . . . ?
C45 C46 C47 C48 -0.1(10) . . . . ?
C11 N3 C12 C13 0.4(6) . . . . ?
C11 N4 C14 C15 107.1(6) . . . . ?
C11 N4 C13 C12 -0.2(6) . . . . ?
C40 C35 C36 C37 2.1(9) . . . . ?
C27 C25 C24 N6 151.7(5) . . . . ?
C27 C25 C26 C30 -1.3(9) . . . . ?
C27 C28 C29 C30 -0.8(10) . . . . ?
C14 N4 C11 N3 -171.4(5) . . . . ?
C14 N4 C13 C12 171.5(5) . . . . ?
C14 C15 C20 C19 178.1(6) . . . . ?
C14 C15 C16 C17 -178.8(6) . . . . ?
C59 C58 C57 C56 1.3(10) . . . . ?
C60 C55 C54 N12 69.1(7) . . . . ?
C60 C59 C58 C57 -1.1(10) . . . . ?
C15 C20 C19 C18 0.5(10) . . . . ?
C15 C16 C17 C18 0.9(10) . . . . ?
C8 C7 C6 C5 0.8(9) . . . . ?
C58 C59 C60 C55 0.2(9) . . . . ?
C52 N12 C51 N11 1.2(6) . . . . ?
C52 N12 C54 C55 68.5(7) . . . . ?
C4 N2 C1 N1 176.3(5) . . . . ?
C4 N2 C3 C2 -176.3(5) . . . . ?
C4 C5 C10 C9 180.0(5) . . . . ?
C4 C5 C6 C7 179.3(5) . . . . ?
C20 C15 C16 C17 -1.2(9) . . . . ?
C20 C19 C18 C17 -0.8(10) . . . . ?
C57 C56 C55 C54 178.9(6) . . . . ?
C57 C56 C55 C60 -0.2(9) . . . . ?
C24 N6 C23 C22 -179.8(5) . . . . ?
C24 N6 C21 N5 179.6(5) . . . . ?
C24 C25 C27 C28 179.7(6) . . . . ?
C24 C25 C26 C30 -179.6(6) . . . . ?
C16 C15 C20 C19 0.5(10) . . . . ?
C16 C17 C18 C19 0.2(10) . . . . ?
C50 C45 C46 C47 -0.2(9) . . . . ?
C36 C35 C40 C39 -1.8(9) . . . . ?
C31 N7 C32 C33 1.3(6) . . . . ?
C31 N8 C34 C35 -115.0(6) . . . . ?
C31 N8 C33 C32 0.4(6) . . . . ?
C32 N7 C31 N8 -1.0(6) . . . . ?
C12 N3 C11 N4 -0.5(6) . . . . ?
C29 C28 C27 C25 -0.2(9) . . . . ?
C3 N2 C1 N1 0.1(7) . . . . ?
C3 N2 C4 C5 70.2(7) . . . . ?
C26 C25 C27 C28 1.3(9) . . . . ?
C26 C25 C24 N6 -29.9(8) . . . . ?
C39 C38 C37 C36 -0.1(10) . . . . ?
C13 N4 C11 N3 0.5(6) . . . . ?
C13 N4 C14 C15 -63.2(7) . . . . ?
C46 C45 C50 C49 -0.3(9) . . . . ?
C37 C38 C39 C40 0.4(10) . . . . ?
C47 C48 C49 C50 -1.6(11) . . . . ?
C49 C48 C47 C46 1.0(11) . . . . ?
C2 N1 C1 N2 0.0(7) . . . . ?

_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 1.690
_oxdiff_exptl_absorpt_empirical_full_min 0.608
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.897(9)
2 0.103(9)

