# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_e1
_database_code_depnum_ccdc_archive 'CCDC 2219155'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-10-27
_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         
'C38.55 H31.8 Br0.3 Mn1.85 N6 O7.05, C4 H8 O, 0.05(Br)'
_chemical_formula_sum            'C42.55 H39.80 Br0.35 Mn1.85 N6 O8.05'
_chemical_formula_weight         893.61
_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 0.0033 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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   12.337(3)
_cell_length_b                   32.664(7)
_cell_length_c                   12.964(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.65(3)
_cell_angle_gamma                90
_cell_volume                     5213.6(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    87994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.759
_cell_measurement_theta_min      1.247
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            87994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         31.759
_diffrn_reflns_theta_min         1.247
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '13.3 (Dectris Eiger detectors)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  
;
N. P. Cowieson, D. Aragao, M. Clift, D. J. Ericsson, C. Gee, 
S. J. Harrop, N. Mudie, S. Panjikar, J. R. Price, A. Riboldi-
Tunnicliffe, R. Williamson and T. Caradoc-Davies, MX1: a 
bending-magnet crystallography beamline serving both chemical 
and macromolecular crystallography communities at the 
Australian Synchrotron, J. Synchrotron Rad. (2015). 22, 187-190.
;
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9903
_reflns_number_total             14332
_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       'AS QEGUI'
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         14332
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.1105
_refine_ls_restrained_S_all      1.039
_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)+(0.1763P)²+13.4863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3109
_refine_ls_wR_factor_ref         0.3311
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C82-O81
 1.45 with sigma of 0.02
 C85-O81
 -1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Mn3 \\sim O111 \\sim C110: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O81 \\sim C82 \\sim C83 \\sim C84 \\sim C85: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(Br2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 Mn3, O111, C110
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O81, C82, C83, C84, C85
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Br1(0.3) Mn3(0.35) O111(0.35) H75(0.7) C22(0.6) H22(0.6) C23(0.6)
 H23(0.6) H76(0.7) C25(0.6) H25(0.6) C26(0.6) H26(0.6) H73(0.7) C112(0.7)
 H72(0.7) C110(0.35) O113(0.7) C22B(0.4) H22B(0.4) C26B(0.4) H26B(0.4)
 C23B(0.4) H23B(0.4) C25B(0.4) H25B(0.4) Br2(0.05)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C50(H50A,H50B), C84(H84A,H84B), C85(H85A,H85B), C83(H83A,H83B),
 C82(H82A,H82B)
6.b Me refined with riding coordinates:
 C66(H66A,H66B,H66C)
6.c Aromatic/amide H refined with riding coordinates:
 C45(H45), C46(H46), C43(H43), C42(H42), C75(H75), C22(H22), C23(H23),
 C76(H76), C25(H25), C26(H26), C73(H73), C72(H72), C22B(H22B), C26B(H26B),
 C23B(H23B), C25B(H25B)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C37(H37A,H37B,H37C), C36(H36A,H36B,
 H36C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   geom
_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
Mn1 Mn 0.70184(5) 0.07106(2) 0.59069(5) 0.03715(19) Uani 1 1 d . . . . .
Mn2 Mn 0.500000 0.000000 0.500000 0.0383(2) Uani 1 2 d S . P . .
Br1 Br 1.34031(13) -0.250000 0.87838(15) 0.0721(4) Uani 0.6 2 d S T P . .
Mn3 Mn 1.22375(18) -0.250000 0.70745(17) 0.0630(5) Uani 0.7 2 d S TU P . .
O49 O 1.5594(3) 0.12438(13) 0.5759(3) 0.0520(9) Uani 1 1 d . . . . .
O29 O 0.7129(3) 0.07156(15) 1.4297(3) 0.0592(11) Uani 1 1 d . . . . .
N32 N 0.8745(3) 0.13832(13) 0.6696(3) 0.0410(8) Uani 1 1 d . . . . .
O48 O 1.5298(3) 0.05796(12) 0.5896(2) 0.0453(8) Uani 1 1 d . . . . .
O79 O 0.7675(3) 0.01477(12) 0.6383(3) 0.0501(8) Uani 1 1 d . . . . .
N12 N 0.7433(3) 0.12671(14) 0.7937(3) 0.0415(9) Uani 1 1 d . . . . .
N11 N 0.6931(3) 0.09150(13) 0.7606(3) 0.0412(8) Uani 1 1 d . . . . .
N31 N 0.8594(3) 0.10420(13) 0.6097(3) 0.0410(8) Uani 1 1 d . . . . .
C27 C 0.6566(4) 0.05092(17) 1.3629(3) 0.0435(10) Uani 1 1 d . . . . .
C15 C 0.6674(4) 0.07123(17) 0.8454(3) 0.0461(11) Uani 1 1 d . . . . .
C1 C 0.7804(4) 0.15497(16) 0.7174(4) 0.0433(10) Uani 1 1 d . . . . .
H1A H 0.799826 0.181433 0.750917 0.052 Uiso 1 1 calc R U . . .
H1B H 0.721217 0.160001 0.663683 0.052 Uiso 1 1 calc R U . . .
C45 C 1.3147(4) 0.07084(18) 0.6340(4) 0.0497(12) Uani 1 1 d . . . . .
H45 H 1.346552 0.044858 0.648995 0.060 Uiso 1 1 calc R U . . .
C41 C 1.1569(4) 0.11483(19) 0.6248(5) 0.0539(13) Uani 1 1 d . . . . .
C47 C 1.4959(4) 0.09521(17) 0.5866(4) 0.0448(10) Uani 1 1 d . . . . .
C33 C 0.9810(4) 0.14877(17) 0.6843(4) 0.0469(11) Uani 1 1 d . . . . .
C13 C 0.7519(4) 0.12895(19) 0.8991(3) 0.0479(12) Uani 1 1 d . . . . .
C77 C 0.7249(4) -0.01965(18) 0.6278(4) 0.0494(12) Uani 1 1 d . . . . .
C14 C 0.7035(4) 0.09390(19) 0.9347(4) 0.0495(12) Uani 1 1 d . . . . .
C34 C 1.0386(4) 0.11910(17) 0.6318(4) 0.0460(11) Uani 1 1 d . . . . .
C35 C 0.9580(4) 0.09220(18) 0.5861(4) 0.0477(11) Uani 1 1 d . . . . .
O28 O 0.5938(4) 0.02312(15) 1.3810(3) 0.0731(14) Uani 1 1 d . . . . .
C21 C 0.6920(4) 0.08237(19) 1.0439(3) 0.0476(12) Uani 1 1 d . . . . .
C46 C 1.2044(4) 0.07661(19) 0.6453(4) 0.0527(12) Uani 1 1 d . . . . .
H46 H 1.161219 0.054513 0.666921 0.063 Uiso 1 1 calc R U . . .
C44 C 1.3783(4) 0.10228(18) 0.6013(4) 0.0506(12) Uani 1 1 d . . . . .
C43 C 1.3321(5) 0.1406(2) 0.5811(6) 0.0679(17) Uani 1 1 d . . . . .
H43 H 1.375842 0.162543 0.559748 0.081 Uiso 1 1 calc R U . . .
O80 O 0.6334(4) -0.02728(15) 0.5847(4) 0.0773(15) Uani 1 1 d . . . . .
C17 C 0.6092(6) 0.0311(2) 0.8373(4) 0.0604(15) Uani 1 1 d . . . . .
H17A H 0.572244 0.028499 0.768379 0.091 Uiso 1 1 calc R U . . .
H17B H 0.555513 0.029748 0.889743 0.091 Uiso 1 1 calc R U . . .
H17C H 0.661596 0.008740 0.848349 0.091 Uiso 1 1 calc R U . . .
C24 C 0.6713(4) 0.06187(17) 1.2516(3) 0.0444(11) Uani 1 1 d . . . . .
N62 N 1.0496(5) -0.21370(16) 0.8430(5) 0.0657(14) Uani 1 1 d . . . . .
C74 C 0.7859(4) -0.05513(17) 0.6740(4) 0.0491(11) Uani 1 1 d . . . . .
C63 C 0.9728(5) -0.18546(17) 0.8498(5) 0.0576(14) Uani 1 1 d . . . . .
C16 C 0.8032(6) 0.1647(2) 0.9532(4) 0.0659(17) Uani 1 1 d . . . . .
H16A H 0.865611 0.173868 0.916136 0.099 Uiso 1 1 calc R U . . .
H16B H 0.827606 0.156887 1.023858 0.099 Uiso 1 1 calc R U . . .
H16C H 0.750200 0.186997 0.955307 0.099 Uiso 1 1 calc R U . . .
C50 C 1.0701(8) -0.250000 0.9048(8) 0.063(2) Uani 1 2 d S T P . .
H50A H 1.022688 -0.250000 0.963543 0.076 Uiso 1 2 calc R U P . .
H50B H 1.146599 -0.250000 0.933064 0.076 Uiso 1 2 calc R U P . .
C64 C 0.9855(5) -0.15765(19) 0.7711(5) 0.0632(15) Uani 1 1 d . . . . .
O111 O 1.1053(11) -0.250000 0.5097(7) 0.086(4) Uani 0.7 2 d S TU P . .
C37 C 0.9723(5) 0.0547(2) 0.5229(6) 0.0681(17) Uani 1 1 d . . . . .
H37A H 0.963584 0.030346 0.565865 0.102 Uiso 1 1 calc R U . . .
H37B H 1.044996 0.054675 0.496613 0.102 Uiso 1 1 calc R U . . .
H37C H 0.917544 0.054306 0.464680 0.102 Uiso 1 1 calc R U . . .
C71 C 0.9163(6) -0.1221(2) 0.7409(6) 0.0701(18) Uani 1 1 d . . . . .
C36 C 1.0220(5) 0.1844(2) 0.7477(6) 0.074(2) Uani 1 1 d . . . . .
H36A H 0.981244 0.209067 0.726146 0.111 Uiso 1 1 calc R U . . .
H36B H 1.099285 0.188624 0.737554 0.111 Uiso 1 1 calc R U . . .
H36C H 1.012436 0.178994 0.820877 0.111 Uiso 1 1 calc R U . . .
C65 C 1.0761(6) -0.1724(2) 0.7158(7) 0.0757(19) Uani 1 1 d . . . . .
C42 C 1.2219(4) 0.1465(2) 0.5924(6) 0.0647(17) Uani 1 1 d . . . . .
H42 H 1.190629 0.172641 0.577800 0.078 Uiso 1 1 calc R U . . .
C75 C 0.8854(7) -0.0505(2) 0.7242(6) 0.092(3) Uani 1 1 d . . . A 1
H75 H 0.913052 -0.023637 0.735687 0.110 Uiso 0.7 1 calc R U P A 1
N61 N 1.1153(5) -0.20691(17) 0.7587(5) 0.0696(14) Uani 1 1 d . . . . .
C22 C 0.5929(8) 0.0648(3) 1.0742(6) 0.054(2) Uani 0.6 1 d . . P B 2
H22 H 0.534462 0.059875 1.024497 0.065 Uiso 0.6 1 calc R U P B 2
C66 C 0.8864(7) -0.1870(3) 0.9271(6) 0.085(2) Uani 1 1 d . . . . .
H66A H 0.838951 -0.163011 0.917797 0.127 Uiso 1 1 calc R U . . .
H66B H 0.843260 -0.211973 0.916447 0.127 Uiso 1 1 calc R U . . .
H66C H 0.920895 -0.186885 0.997349 0.127 Uiso 1 1 calc R U . . .
C23 C 0.5831(7) 0.0550(4) 1.1780(6) 0.056(2) Uani 0.6 1 d . . P B 2
H23 H 0.517218 0.043711 1.199416 0.067 Uiso 0.6 1 calc R U P B 2
C76 C 0.9472(9) -0.0832(2) 0.7589(9) 0.122(5) Uani 1 1 d . . . A 1
H76 H 1.014244 -0.078191 0.797045 0.146 Uiso 0.7 1 calc R U P A 1
C25 C 0.7657(7) 0.0762(4) 1.2173(6) 0.063(3) Uani 0.6 1 d . . P B 2
H25 H 0.825595 0.080075 1.266046 0.076 Uiso 0.6 1 calc R U P B 2
C26 C 0.7791(7) 0.0854(4) 1.1142(6) 0.060(3) Uani 0.6 1 d . . P B 2
H26 H 0.847958 0.093755 1.092849 0.072 Uiso 0.6 1 calc R U P B 2
C67 C 1.1153(8) -0.1540(3) 0.6222(7) 0.092(2) Uani 1 1 d . . . . .
H67A H 1.174397 -0.134847 0.641324 0.138 Uiso 1 1 calc R U . . .
H67B H 1.055762 -0.139272 0.584947 0.138 Uiso 1 1 calc R U . . .
H67C H 1.142165 -0.175546 0.577842 0.138 Uiso 1 1 calc R U . . .
C73 C 0.7392(9) -0.0937(3) 0.6757(9) 0.107(3) Uani 1 1 d . . . C 1
H73 H 0.665673 -0.098040 0.651754 0.128 Uiso 0.7 1 calc R U P C 1
C112 C 1.3229(11) -0.2118(3) 0.6700(11) 0.087(3) Uani 0.7 1 d . . P . .
C72 C 0.8046(10) -0.1263(3) 0.7140(9) 0.107(3) Uani 1 1 d . . . C 1
H72 H 0.771764 -0.152271 0.722106 0.129 Uiso 0.7 1 calc R U P C 1
C110 C 1.1551(19) -0.250000 0.5760(13) 0.093(5) Uani 0.7 2 d S TU P . .
O113 O 1.3815(9) -0.1901(3) 0.6390(10) 0.121(4) Uani 0.7 1 d . . P . .
C84 C 0.9668(8) 0.0516(3) 0.8723(7) 0.085(2) Uani 1 1 d . U . . .
H84A H 0.942709 0.062265 0.803073 0.102 Uiso 1 1 calc R U . . .
H84B H 0.903888 0.038808 0.903412 0.102 Uiso 1 1 calc R U . . .
C85 C 1.0109(11) 0.0842(4) 0.9372(9) 0.118(3) Uani 1 1 d D U . . .
H85A H 0.988410 0.111100 0.908044 0.141 Uiso 1 1 calc R U . . .
H85B H 0.984391 0.081862 1.007447 0.141 Uiso 1 1 calc R U . . .
C83 C 1.0564(8) 0.0212(3) 0.8641(9) 0.100(3) Uani 1 1 d . U . . .
H83A H 1.075860 0.018311 0.791534 0.120 Uiso 1 1 calc R U . . .
H83B H 1.034756 -0.005970 0.889865 0.120 Uiso 1 1 calc R U . . .
C82 C 1.1525(11) 0.0388(5) 0.9321(14) 0.166(5) Uani 1 1 d D U . . .
H82A H 1.159626 0.025157 1.000492 0.199 Uiso 1 1 calc R U . . .
H82B H 1.221748 0.036110 0.898068 0.199 Uiso 1 1 calc R U . . .
O81 O 1.1212(12) 0.0805(5) 0.9411(12) 0.209(5) Uani 1 1 d D U . . .
C22B C 0.6777(10) 0.1147(4) 1.1233(8) 0.042(2) Uani 0.4 1 d . . P B 1
H22B H 0.673484 0.142715 1.103871 0.050 Uiso 0.4 1 calc R U P B 1
C26B C 0.7006(11) 0.0442(5) 1.0789(10) 0.051(3) Uani 0.4 1 d . . P B 1
H26B H 0.714417 0.023228 1.030601 0.061 Uiso 0.4 1 calc R U P B 1
C23B C 0.6708(10) 0.1035(4) 1.2240(9) 0.044(3) Uani 0.4 1 d . . P B 1
H23B H 0.665646 0.123899 1.275719 0.052 Uiso 0.4 1 calc R U P B 1
C25B C 0.6909(10) 0.0327(4) 1.1807(9) 0.046(3) Uani 0.4 1 d . . P B 1
H25B H 0.697890 0.004808 1.200571 0.055 Uiso 0.4 1 calc R U P B 1
Br2 Br 0.8102(15) 0.250000 0.8275(11) 0.103(4) Uani 0.1 2 d S TU 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 O49 2.473(4) 1_455 ?
Mn1 O29 2.100(3) 1_554 ?
Mn1 O48 2.164(3) 1_455 ?
Mn1 O79 2.087(4) . ?
Mn1 N11 2.310(4) . ?
Mn1 N31 2.225(4) . ?
Mn2 O48 2.239(4) 1_455 ?
Mn2 O48 2.239(4) 3_756 ?
Mn2 O28 2.125(4) 1_554 ?
Mn2 O28 2.125(4) 3_657 ?
Mn2 O80 2.116(4) 3_656 ?
Mn2 O80 2.116(4) . ?
Br1 Mn3 2.564(3) . ?
Mn3 N61 2.080(7) 4 ?
Mn3 N61 2.080(7) . ?
Mn3 C112 1.835(13) 4 ?
Mn3 C112 1.835(13) . ?
Mn3 C110 1.854(17) . ?
O49 C47 1.247(6) . ?
O29 C27 1.269(6) . ?
N32 N31 1.364(6) . ?
N32 C1 1.456(6) . ?
N32 C33 1.359(6) . ?
O48 C47 1.286(7) . ?
O79 C77 1.245(7) . ?
N12 N11 1.363(6) . ?
N12 C1 1.448(6) . ?
N12 C13 1.366(5) . ?
N11 C15 1.338(6) . ?
N31 C35 1.332(6) . ?
C27 O28 1.226(7) . ?
C27 C24 1.509(6) . ?
C15 C14 1.421(7) . ?
C15 C17 1.495(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C45 H45 0.9500 . ?
C45 C46 1.391(7) . ?
C45 C44 1.375(8) . ?
C41 C34 1.475(7) . ?
C41 C46 1.397(8) . ?
C41 C42 1.391(8) . ?
C47 C44 1.494(7) . ?
C33 C34 1.403(7) . ?
C33 C36 1.495(8) . ?
C13 C14 1.384(8) . ?
C13 C16 1.483(8) . ?
C77 O80 1.253(6) . ?
C77 C74 1.487(7) . ?
C14 C21 1.481(6) . ?
C34 C35 1.427(7) . ?
C35 C37 1.491(8) . ?
C21 C22 1.428(10) . ?
C21 C26 1.368(10) . ?
C21 C22B 1.493(12) . ?
C21 C26B 1.330(17) . ?
C46 H46 0.9500 . ?
C44 C43 1.391(9) . ?
C43 H43 0.9500 . ?
C43 C42 1.390(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 C23 1.419(9) . ?
C24 C25 1.355(9) . ?
C24 C23B 1.406(14) . ?
C24 C25B 1.356(14) . ?
N62 C63 1.329(8) . ?
N62 C50 1.444(7) . ?
N62 N61 1.418(9) . ?
C74 C75 1.361(8) . ?
C74 C73 1.387(11) . ?
C63 C64 1.382(9) . ?
C63 C66 1.510(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C64 C71 1.480(9) . ?
C64 C65 1.448(11) . ?
O111 C110 1.025(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C71 C76 1.342(11) . ?
C71 C72 1.407(13) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C65 N61 1.333(9) . ?
C65 C67 1.464(12) . ?
C42 H42 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.372(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C23 H23 0.9500 . ?
C76 H76 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.390(11) . ?
C26 H26 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C73 H73 0.9500 . ?
C73 C72 1.405(12) . ?
C112 O113 1.106(14) . ?
C72 H72 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.441(12) . ?
C84 C83 1.496(12) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 O81 1.364(17) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C82 1.543(16) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 O81 1.425(14) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.364(15) . ?
C26B H26B 0.9500 . ?
C26B C25B 1.383(18) . ?
C23B H23B 0.9500 . ?
C25B H25B 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
O29 Mn1 O49 90.47(16) 1_554 1_455 ?
O29 Mn1 O48 96.92(14) 1_554 1_455 ?
O29 Mn1 N11 162.73(17) 1_554 . ?
O29 Mn1 N31 89.70(14) 1_554 . ?
O48 Mn1 O49 56.43(14) 1_455 1_455 ?
O48 Mn1 N11 87.60(13) 1_455 . ?
O48 Mn1 N31 161.17(15) 1_455 . ?
O79 Mn1 O49 154.71(14) . 1_455 ?
O79 Mn1 O29 104.60(17) . 1_554 ?
O79 Mn1 O48 100.94(15) . 1_455 ?
O79 Mn1 N11 90.79(15) . . ?
O79 Mn1 N31 94.36(16) . . ?
N11 Mn1 O49 78.13(14) . 1_455 ?
N31 Mn1 O49 106.11(14) . 1_455 ?
N31 Mn1 N11 81.23(14) . . ?
O48 Mn2 O48 180.00(11) 1_455 3_756 ?
O28 Mn2 O48 90.18(15) 3_657 1_455 ?
O28 Mn2 O48 89.82(15) 1_554 1_455 ?
O28 Mn2 O48 90.18(15) 1_554 3_756 ?
O28 Mn2 O48 89.82(15) 3_657 3_756 ?
O28 Mn2 O28 180.0(2) 3_657 1_554 ?
O80 Mn2 O48 89.45(16) 3_656 3_756 ?
O80 Mn2 O48 90.55(16) . 3_756 ?
O80 Mn2 O48 89.45(16) . 1_455 ?
O80 Mn2 O48 90.55(16) 3_656 1_455 ?
O80 Mn2 O28 85.1(2) . 3_657 ?
O80 Mn2 O28 85.1(2) 3_656 1_554 ?
O80 Mn2 O28 94.9(2) . 1_554 ?
O80 Mn2 O28 94.9(2) 3_656 3_657 ?
O80 Mn2 O80 180.0 . 3_656 ?
N61 Mn3 Br1 93.47(18) 4 . ?
N61 Mn3 Br1 93.47(18) . . ?
N61 Mn3 N61 85.2(3) 4 . ?
C112 Mn3 Br1 83.2(5) 4 . ?
C112 Mn3 Br1 83.2(5) . . ?
C112 Mn3 N61 94.5(4) . . ?
C112 Mn3 N61 94.5(4) 4 4 ?
C112 Mn3 N61 176.6(5) . 4 ?
C112 Mn3 N61 176.6(5) 4 . ?
C112 Mn3 C112 85.7(6) 4 . ?
C112 Mn3 C110 91.8(7) 4 . ?
C112 Mn3 C110 91.8(7) . . ?
C110 Mn3 Br1 173.1(7) . . ?
C110 Mn3 N61 91.6(6) . . ?
C110 Mn3 N61 91.6(6) . 4 ?
C47 O49 Mn1 84.3(3) . 1_655 ?
C27 O29 Mn1 127.4(3) . 1_556 ?
N31 N32 C1 117.6(4) . . ?
C33 N32 N31 112.4(4) . . ?
C33 N32 C1 129.6(4) . . ?
Mn1 O48 Mn2 107.41(15) 1_655 1_655 ?
C47 O48 Mn1 97.5(3) . 1_655 ?
C47 O48 Mn2 137.9(3) . 1_655 ?
C77 O79 Mn1 127.6(3) . . ?
N11 N12 C1 118.7(4) . . ?
N11 N12 C13 111.4(4) . . ?
C13 N12 C1 129.9(4) . . ?
N12 N11 Mn1 119.7(3) . . ?
C15 N11 Mn1 131.9(3) . . ?
C15 N11 N12 106.6(4) . . ?
N32 N31 Mn1 123.2(3) . . ?
C35 N31 Mn1 129.4(4) . . ?
C35 N31 N32 106.1(4) . . ?
O29 C27 C24 115.6(4) . . ?
O28 C27 O29 126.0(4) . . ?
O28 C27 C24 118.3(4) . . ?
N11 C15 C14 109.5(5) . . ?
N11 C15 C17 120.9(4) . . ?
C14 C15 C17 129.6(5) . . ?
N32 C1 H1A 109.6 . . ?
N32 C1 H1B 109.6 . . ?
N12 C1 N32 110.3(4) . . ?
N12 C1 H1A 109.6 . . ?
N12 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.8(5) . . ?
C46 C41 C34 118.5(5) . . ?
C42 C41 C34 122.7(5) . . ?
C42 C41 C46 118.7(5) . . ?
O49 C47 O48 121.4(4) . . ?
O49 C47 C44 121.2(5) . . ?
O48 C47 C44 117.3(4) . . ?
N32 C33 C34 105.9(4) . . ?
N32 C33 C36 124.3(5) . . ?
C34 C33 C36 129.8(5) . . ?
N12 C13 C14 106.3(4) . . ?
N12 C13 C16 121.3(5) . . ?
C14 C13 C16 132.4(4) . . ?
O79 C77 O80 126.2(5) . . ?
O79 C77 C74 117.4(4) . . ?
O80 C77 C74 116.3(5) . . ?
C15 C14 C21 127.0(5) . . ?
C13 C14 C15 106.2(4) . . ?
C13 C14 C21 126.8(5) . . ?
C33 C34 C41 128.9(5) . . ?
C33 C34 C35 105.4(4) . . ?
C35 C34 C41 125.6(5) . . ?
N31 C35 C34 110.2(4) . . ?
N31 C35 C37 120.6(5) . . ?
C34 C35 C37 129.1(5) . . ?
C27 O28 Mn2 141.5(4) . 1_556 ?
C14 C21 C22B 120.1(7) . . ?
C22 C21 C14 120.1(5) . . ?
C26 C21 C14 120.0(5) . . ?
C26 C21 C22 119.7(6) . . ?
C26B C21 C14 123.7(7) . . ?
C26B C21 C22B 116.0(8) . . ?
C45 C46 C41 120.1(5) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C45 C44 C47 120.1(5) . . ?
C45 C44 C43 119.6(5) . . ?
C43 C44 C47 120.3(5) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 C44 119.8(6) . . ?
C42 C43 H43 120.1 . . ?
C77 O80 Mn2 142.8(4) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C24 C27 118.1(5) . . ?
C25 C24 C27 123.6(5) . . ?
C25 C24 C23 118.2(6) . . ?
C23B C24 C27 118.3(6) . . ?
C25B C24 C27 121.3(7) . . ?
C25B C24 C23B 120.3(8) . . ?
C63 N62 C50 129.3(7) . . ?
C63 N62 N61 112.8(5) . . ?
N61 N62 C50 117.8(7) . . ?
C75 C74 C77 121.6(6) . . ?
C75 C74 C73 117.2(6) . . ?
C73 C74 C77 121.0(5) . . ?
N62 C63 C64 107.0(6) . . ?
N62 C63 C66 123.9(6) . . ?
C64 C63 C66 129.0(6) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N62 C50 N62 110.3(7) . 4 ?
N62 C50 H50A 109.6 . . ?
N62 C50 H50A 109.6 4 . ?
N62 C50 H50B 109.6 4 . ?
N62 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C63 C64 C71 128.4(7) . . ?
C63 C64 C65 105.9(6) . . ?
C65 C64 C71 125.5(7) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C76 C71 C64 122.9(6) . . ?
C76 C71 C72 113.5(7) . . ?
C72 C71 C64 122.0(7) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C64 C65 C67 125.4(7) . . ?
N61 C65 C64 110.2(7) . . ?
N61 C65 C67 124.2(8) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.9(6) . . ?
C43 C42 H42 119.6 . . ?
C74 C75 H75 118.8 . . ?
C74 C75 C76 122.4(7) . . ?
C76 C75 H75 118.8 . . ?
N62 N61 Mn3 123.5(4) . . ?
C65 N61 Mn3 131.4(6) . . ?
C65 N61 N62 104.1(6) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(7) . . ?
C23 C22 H22 120.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.1(7) . . ?
C22 C23 H23 119.9 . . ?
C71 C76 C75 122.2(7) . . ?
C71 C76 H76 118.9 . . ?
C75 C76 H76 118.9 . . ?
C24 C25 H25 118.4 . . ?
C24 C25 C26 123.2(8) . . ?
C26 C25 H25 118.4 . . ?
C21 C26 C25 119.2(7) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C74 C73 H73 121.2 . . ?
C74 C73 C72 117.6(8) . . ?
C72 C73 H73 121.2 . . ?
O113 C112 Mn3 173.9(14) . . ?
C71 C72 H72 118.5 . . ?
C73 C72 C71 123.1(9) . . ?
C73 C72 H72 118.5 . . ?
O111 C110 Mn3 170(2) . . ?
H84A C84 H84B 108.7 . . ?
C85 C84 H84A 110.5 . . ?
C85 C84 H84B 110.5 . . ?
C85 C84 C83 106.2(9) . . ?
C83 C84 H84A 110.5 . . ?
C83 C84 H84B 110.5 . . ?
C84 C85 H85A 110.3 . . ?
C84 C85 H85B 110.3 . . ?
H85A C85 H85B 108.5 . . ?
O81 C85 C84 107.2(10) . . ?
O81 C85 H85A 110.3 . . ?
O81 C85 H85B 110.3 . . ?
C84 C83 H83A 110.8 . . ?
C84 C83 H83B 110.8 . . ?
C84 C83 C82 104.9(10) . . ?
H83A C83 H83B 108.8 . . ?
C82 C83 H83A 110.8 . . ?
C82 C83 H83B 110.8 . . ?
C83 C82 H82A 111.5 . . ?
C83 C82 H82B 111.5 . . ?
H82A C82 H82B 109.3 . . ?
O81 C82 C83 101.6(10) . . ?
O81 C82 H82A 111.5 . . ?
O81 C82 H82B 111.5 . . ?
C85 O81 C82 110.8(12) . . ?
C21 C22B H22B 120.4 . . ?
C23B C22B C21 119.2(11) . . ?
C23B C22B H22B 120.4 . . ?
C21 C26B H26B 117.6 . . ?
C21 C26B C25B 124.7(11) . . ?
C25B C26B H26B 117.6 . . ?
C24 C23B H23B 119.9 . . ?
C22B C23B C24 120.2(11) . . ?
C22B C23B H23B 119.9 . . ?
C24 C25B C26B 119.1(12) . . ?
C24 C25B H25B 120.4 . . ?
C26B C25B H25B 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O49 C47 O48 -5.8(4) 1_655 . . . ?
Mn1 O49 C47 C44 171.5(5) 1_655 . . . ?
Mn1 O29 C27 O28 -9.3(9) 1_556 . . . ?
Mn1 O29 C27 C24 171.7(4) 1_556 . . . ?
Mn1 O48 C47 O49 6.6(5) 1_655 . . . ?
Mn1 O48 C47 C44 -170.7(4) 1_655 . . . ?
Mn1 O79 C77 O80 1.0(9) . . . . ?
Mn1 O79 C77 C74 -176.5(3) . . . . ?
Mn1 N11 C15 C14 163.5(4) . . . . ?
Mn1 N11 C15 C17 -16.6(8) . . . . ?
Mn1 N31 C35 C34 -167.2(3) . . . . ?
Mn1 N31 C35 C37 11.0(8) . . . . ?
Mn2 O48 C47 O49 -119.9(5) 1_655 . . . ?
Mn2 O48 C47 C44 62.7(6) 1_655 . . . ?
O49 C47 C44 C45 -166.6(5) . . . . ?
O49 C47 C44 C43 13.9(8) . . . . ?
O29 C27 O28 Mn2 22.1(11) . . . 1_556 ?
O29 C27 C24 C23 -152.0(7) . . . . ?
O29 C27 C24 C25 31.1(10) . . . . ?
O29 C27 C24 C23B -46.0(8) . . . . ?
O29 C27 C24 C25B 130.3(8) . . . . ?
N32 N31 C35 C34 0.1(6) . . . . ?
N32 N31 C35 C37 178.3(6) . . . . ?
N32 C33 C34 C41 -177.9(5) . . . . ?
N32 C33 C34 C35 1.0(6) . . . . ?
O48 C47 C44 C45 10.8(8) . . . . ?
O48 C47 C44 C43 -168.7(6) . . . . ?
O79 C77 O80 Mn2 5.3(12) . . . . ?
O79 C77 C74 C75 -1.3(9) . . . . ?
O79 C77 C74 C73 172.9(7) . . . . ?
N12 N11 C15 C14 -0.7(6) . . . . ?
N12 N11 C15 C17 179.1(5) . . . . ?
N12 C13 C14 C15 0.5(6) . . . . ?
N12 C13 C14 C21 -179.7(5) . . . . ?
N11 N12 C1 N32 -71.8(5) . . . . ?
N11 N12 C13 C14 -0.9(6) . . . . ?
N11 N12 C13 C16 -179.6(5) . . . . ?
N11 C15 C14 C13 0.2(6) . . . . ?
N11 C15 C14 C21 -179.7(5) . . . . ?
N31 N32 C1 N12 66.6(5) . . . . ?
N31 N32 C33 C34 -1.0(6) . . . . ?
N31 N32 C33 C36 -179.2(6) . . . . ?
C27 C24 C23 C22 179.8(9) . . . . ?
C27 C24 C25 C26 178.7(10) . . . . ?
C27 C24 C23B C22B -176.3(9) . . . . ?
C27 C24 C25B C26B 178.1(9) . . . . ?
C15 C14 C21 C22 -41.7(10) . . . . ?
C15 C14 C21 C26 133.0(8) . . . . ?
C15 C14 C21 C22B -147.6(7) . . . . ?
C15 C14 C21 C26B 37.0(11) . . . . ?
C1 N32 N31 Mn1 -4.2(6) . . . . ?
C1 N32 N31 C35 -172.5(4) . . . . ?
C1 N32 C33 C34 171.0(5) . . . . ?
C1 N32 C33 C36 -7.2(9) . . . . ?
C1 N12 N11 Mn1 13.4(5) . . . . ?
C1 N12 N11 C15 -180.0(4) . . . . ?
C1 N12 C13 C14 -179.8(5) . . . . ?
C1 N12 C13 C16 1.6(9) . . . . ?
C45 C44 C43 C42 -1.1(11) . . . . ?
C41 C34 C35 N31 178.3(5) . . . . ?
C41 C34 C35 C37 0.2(10) . . . . ?
C47 C44 C43 C42 178.3(6) . . . . ?
C33 N32 N31 Mn1 168.9(3) . . . . ?
C33 N32 N31 C35 0.6(6) . . . . ?
C33 N32 C1 N12 -105.1(6) . . . . ?
C33 C34 C35 N31 -0.7(6) . . . . ?
C33 C34 C35 C37 -178.7(6) . . . . ?
C13 N12 N11 Mn1 -165.5(3) . . . . ?
C13 N12 N11 C15 1.1(5) . . . . ?
C13 N12 C1 N32 106.9(6) . . . . ?
C13 C14 C21 C22 138.5(8) . . . . ?
C13 C14 C21 C26 -46.8(10) . . . . ?
C13 C14 C21 C22B 32.6(9) . . . . ?
C13 C14 C21 C26B -142.8(9) . . . . ?
C77 C74 C75 C76 -173.8(9) . . . . ?
C77 C74 C73 C72 175.5(9) . . . . ?
C14 C21 C22 C23 -178.6(9) . . . . ?
C14 C21 C26 C25 177.2(9) . . . . ?
C14 C21 C22B C23B -177.9(9) . . . . ?
C14 C21 C26B C25B 179.5(10) . . . . ?
C34 C41 C46 C45 176.5(5) . . . . ?
C34 C41 C42 C43 -176.2(6) . . . . ?
O28 C27 C24 C23 28.9(9) . . . . ?
O28 C27 C24 C25 -148.1(8) . . . . ?
O28 C27 C24 C23B 134.9(8) . . . . ?
O28 C27 C24 C25B -48.9(9) . . . . ?
C21 C22 C23 C24 -1.0(16) . . . . ?
C21 C22B C23B C24 -3.4(16) . . . . ?
C21 C26B C25B C24 -0.1(19) . . . . ?
C46 C45 C44 C47 -178.2(5) . . . . ?
C46 C45 C44 C43 1.2(9) . . . . ?
C46 C41 C34 C33 130.5(6) . . . . ?
C46 C41 C34 C35 -48.1(8) . . . . ?
C46 C41 C42 C43 -0.4(11) . . . . ?
C44 C45 C46 C41 -0.9(9) . . . . ?
C44 C43 C42 C41 0.8(12) . . . . ?
O80 C77 C74 C75 -179.0(7) . . . . ?
O80 C77 C74 C73 -4.8(10) . . . . ?
C17 C15 C14 C13 -179.6(6) . . . . ?
C17 C15 C14 C21 0.6(10) . . . . ?
C24 C27 O28 Mn2 -158.8(5) . . . 1_556 ?
C24 C25 C26 C21 3.9(19) . . . . ?
N62 C63 C64 C71 175.5(6) . . . . ?
N62 C63 C64 C65 0.9(7) . . . . ?
C74 C77 O80 Mn2 -177.3(6) . . . . ?
C74 C75 C76 C71 3.6(19) . . . . ?
C74 C73 C72 C71 -6.3(17) . . . . ?
C63 N62 C50 N62 113.2(8) . . . 4 ?
C63 N62 N61 Mn3 -168.2(4) . . . . ?
C63 N62 N61 C65 1.4(7) . . . . ?
C63 C64 C71 C76 107.6(11) . . . . ?
C63 C64 C71 C72 -56.7(11) . . . . ?
C63 C64 C65 N61 -0.1(7) . . . . ?
C63 C64 C65 C67 176.3(7) . . . . ?
C16 C13 C14 C15 178.9(6) . . . . ?
C16 C13 C14 C21 -1.3(10) . . . . ?
C50 N62 C63 C64 -178.1(6) . . . . ?
C50 N62 C63 C66 -1.5(10) . . . . ?
C50 N62 N61 Mn3 8.9(8) . . . . ?
C50 N62 N61 C65 178.5(6) . . . . ?
C64 C71 C76 C75 175.5(10) . . . . ?
C64 C71 C72 C73 -173.8(10) . . . . ?
C64 C65 N61 Mn3 167.7(5) . . . . ?
C64 C65 N61 N62 -0.7(7) . . . . ?
C71 C64 C65 N61 -174.9(6) . . . . ?
C71 C64 C65 C67 1.4(11) . . . . ?
C36 C33 C34 C41 0.2(10) . . . . ?
C36 C33 C34 C35 179.0(6) . . . . ?
C65 C64 C71 C76 -78.7(12) . . . . ?
C65 C64 C71 C72 116.9(10) . . . . ?
C42 C41 C34 C33 -53.7(9) . . . . ?
C42 C41 C34 C35 127.7(7) . . . . ?
C42 C41 C46 C45 0.5(9) . . . . ?
C75 C74 C73 C72 -10.0(14) . . . . ?
N61 N62 C63 C64 -1.4(7) . . . . ?
N61 N62 C63 C66 175.2(6) . . . . ?
N61 N62 C50 N62 -63.4(9) . . . 4 ?
C22 C21 C26 C25 -8.1(15) . . . . ?
C66 C63 C64 C71 -0.9(11) . . . . ?
C66 C63 C64 C65 -175.5(7) . . . . ?
C23 C24 C25 C26 1.7(16) . . . . ?
C76 C71 C72 C73 20.5(16) . . . . ?
C25 C24 C23 C22 -3.1(15) . . . . ?
C26 C21 C22 C23 6.7(14) . . . . ?
C67 C65 N61 Mn3 -8.7(11) . . . . ?
C67 C65 N61 N62 -177.1(7) . . . . ?
C73 C74 C75 C76 11.8(15) . . . . ?
C72 C71 C76 C75 -18.9(17) . . . . ?
C84 C85 O81 C82 -31.0(18) . . . . ?
C84 C83 C82 O81 -18.2(16) . . . . ?
C85 C84 C83 C82 1.6(12) . . . . ?
C83 C84 C85 O81 16.8(14) . . . . ?
C83 C82 O81 C85 30.5(19) . . . . ?
C22B C21 C26B C25B 3.9(17) . . . . ?
C26B C21 C22B C23B -2.1(15) . . . . ?
C23B C24 C25B C26B -5.8(16) . . . . ?
C25B C24 C23B C22B 7.4(15) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 396 electrons were 
found in a volume of 1342Å³ in 1 void per unit cell. 
This is consistent with the presence of 
5[C4H8O] per Asymmetric Unit 
which account for 400 electrons 
per unit cell.
;
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 0.377 0.250 -0.573 671.1 197.6 '5 THF'
2 -0.377 0.750 -0.673 671.1 197.2 '5 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT058_e1                  
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this value.
;
_vrf_PLAT059_e1                  
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this value.
;
####################################################################### 
# 
# 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_50m
_database_code_depnum_ccdc_archive 'CCDC 2219159'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-10-28
_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         
'C40.375 H38.6 Br0.26 Mn1.85 N6 O6.775, C4 H8 O, 0.09(Br)'
_chemical_formula_sum            'C44.30 H46.60 Br0.35 Mn1.85 N6 O7.70'
_chemical_formula_weight         915.88
_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 0.0033 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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   12.338(3)
_cell_length_b                   32.702(7)
_cell_length_c                   13.010(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.82(3)
_cell_angle_gamma                90
_cell_volume                     5237.6(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    88776
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.801
_cell_measurement_theta_min      1.245
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1898
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            88776
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         31.801
_diffrn_reflns_theta_min         1.245
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '13.3 (Dectris Eiger detectors)'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  
;
N. P. Cowieson, D. Aragao, M. Clift, D. J. Ericsson, C. Gee, 
S. J. Harrop, N. Mudie, S. Panjikar, J. R. Price, A. Riboldi-
Tunnicliffe, R. Williamson and T. Caradoc-Davies, MX1: a 
bending-magnet crystallography beamline serving both chemical 
and macromolecular crystallography communities at the 
Australian Synchrotron, J. Synchrotron Rad. (2015). 22, 187-190.
;
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9093
_reflns_number_total             14470
_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       'AS QEGUI'
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.151
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         14470
_refine_ls_number_restraints     241
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.1080
_refine_ls_restrained_S_all      1.245
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3106
_refine_ls_wR_factor_ref         0.3380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C72, C72A}
{C73, C73A}
3. Restrained distances
 Br2-Mn3
 2.6 with sigma of 0.02
 C110-O111
 1.15 with sigma of 0.02
 C71A-C72
 1.35 with sigma of 0.02
 C75A-C74A
 1.35 with sigma of 0.02
 C75A-C76A
 1.35 with sigma of 0.02
 C76A-C71A
 1.35 with sigma of 0.02
 C71A-C64
 1.45 with sigma of 0.02
 O91-C95
 1.45 with sigma of 0.02
 C92-C93
 1.45 with sigma of 0.02
 Br1-Mn3B
 2.6 with sigma of 0.02
 O91-C92
 1.45 with sigma of 0.02
 C93-C94
 1.45 with sigma of 0.02
 C94-C95
 1.45 with sigma of 0.02
 C63-C66
 1.5 with sigma of 0.02
 C65-C67
 1.5 with sigma of 0.02
 N61-N62
 1.35 with sigma of 0.02
 Mn3-C110
 1.9 with sigma of 0.02
 Mn3-O111
 -3.2 with sigma of 0.04
4. Restrained planarity
 C71A, C72A, C73A, C74A, C75A, C76A
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Mn3 \\sim C110 \\sim O111: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
O91 \\sim C95 \\sim C94 \\sim C93 \\sim C92: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O81 \\sim C82 \\sim C83 \\sim C84 \\sim C85: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(Mn3) = Uanis(Mn3B)
Uanis(C72) = Uanis(C72A)
Uanis(C73) = Uanis(C73A)
Uanis(C71) = Uanis(C71A)
6. Rigid body (RIGU) restrains
 Mn3, C110, O111
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C71, C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O91, C95, C94, C93, C92
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O81, C82, C83, C84, C85
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{O81, C82, C83, C84, C85} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O91, C95, C94, C93, C92}
8. Others
 Sof(C75A)=Sof(H75A)=Sof(C76A)=Sof(H76A)=Sof(C74A)=Sof(C71A)=Sof(C72A)=
 Sof(H72A)=Sof(C73A)=Sof(H73A)=1-FVAR(1)
 Sof(C71)=Sof(C74)=Sof(C73)=Sof(H73)=Sof(C72)=Sof(H72)=Sof(C75)=Sof(H75)=
 Sof(C76)=Sof(H76)=FVAR(1)
 Fixed Sof: Br1(0.1) Br2(0.16) Mn3(0.2) Br10(0.09) Mn3B(0.15) O91(0.7)
 C95(0.7) H95A(0.7) H95B(0.7) C94(0.7) H94A(0.7) H94B(0.7) C93(0.7) H93A(0.7)
 H93B(0.7) C92(0.7) H92A(0.7) H92B(0.7) C110(0.075) O111(0.075)
9.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C51(H51A,H51B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B),
 C85(H85A,H85B), C95(H95A,H95B), C94(H94A,H94B), C93(H93A,H93B), C92(H92A,H92B)
9.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C36(H36A,H36B,H36C)
9.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C25(H25), C26(H26), C42(H42), C43(H43), C45(H45),
 C46(H46), C73(H73), C72(H72), C75(H75), C76(H76), C75A(H75A), C76A(H76A),
 C72A(H72A), C73A(H73A)
9.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C37(H37A,H37B,H37C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C)
;
_atom_sites_solution_hydrogens   geom
_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
Mn1 Mn 0.500000 0.000000 0.500000 0.0441(2) Uani 1 2 d S . P . .
Br1 Br 1.1796(6) -0.250000 0.4793(5) 0.1045(16) Uani 0.2 2 d DS T P A 2
C1 C 0.7861(3) 0.15226(13) 0.7208(3) 0.0468(8) Uani 1 1 d . . . . .
H1A H 0.726864 0.157023 0.667010 0.056 Uiso 1 1 calc R U . . .
H1B H 0.804353 0.178862 0.753928 0.056 Uiso 1 1 calc R U . . .
Mn2 Mn 0.70756(4) 0.06968(2) 0.59138(4) 0.04104(19) Uani 1 1 d . . . . .
Br2 Br 1.3443(4) -0.250000 0.9081(5) 0.160(2) Uani 0.32 2 d DS T P B 1
Mn3 Mn 1.2405(5) -0.250000 0.7321(4) 0.1025(12) Uani 0.4 2 d DS TU P B 1
N11 N 0.7481(3) 0.12482(11) 0.7967(2) 0.0474(7) Uani 1 1 d . . . . .
N12 N 0.6999(3) 0.08932(11) 0.7624(2) 0.0469(7) Uani 1 1 d . . . . .
C13 C 0.6721(4) 0.06985(14) 0.8461(3) 0.0519(10) Uani 1 1 d . . . . .
C14 C 0.7050(3) 0.09198(15) 0.9361(3) 0.0525(10) Uani 1 1 d . . . . .
C15 C 0.7531(3) 0.12729(15) 0.9010(3) 0.0543(10) Uani 1 1 d . . . . .
C16 C 0.6141(5) 0.02963(16) 0.8388(3) 0.0661(13) Uani 1 1 d . . . . .
H16A H 0.555391 0.029537 0.885975 0.099 Uiso 1 1 calc R U . . .
H16B H 0.665411 0.007563 0.857670 0.099 Uiso 1 1 calc R U . . .
H16C H 0.583624 0.025449 0.768126 0.099 Uiso 1 1 calc R U . . .
C17 C 0.8034(6) 0.1629(2) 0.9575(4) 0.090(2) Uani 1 1 d . . . . .
H17A H 0.798937 0.158891 1.031779 0.135 Uiso 1 1 calc R U . . .
H17B H 0.879704 0.165283 0.941839 0.135 Uiso 1 1 calc R U . . .
H17C H 0.764505 0.187949 0.936148 0.135 Uiso 1 1 calc R U . . .
C21 C 0.6920(4) 0.08106(17) 1.0442(3) 0.0578(11) Uani 1 1 d . . . . .
C22 C 0.7785(4) 0.0858(2) 1.1165(3) 0.087(2) Uani 1 1 d . . . . .
H22 H 0.845600 0.096185 1.095814 0.104 Uiso 1 1 calc R U . . .
C23 C 0.7682(4) 0.0755(2) 1.2191(3) 0.0797(17) Uani 1 1 d . . . . .
H23 H 0.829049 0.078278 1.267282 0.096 Uiso 1 1 calc R U . . .
C24 C 0.6707(4) 0.06127(14) 1.2525(3) 0.0524(10) Uani 1 1 d . . . . .
C25 C 0.5837(4) 0.05568(17) 1.1785(3) 0.0636(12) Uani 1 1 d . . . . .
H25 H 0.517354 0.044581 1.198888 0.076 Uiso 1 1 calc R U . . .
C26 C 0.5930(4) 0.06597(17) 1.0773(3) 0.0662(13) Uani 1 1 d . . . . .
H26 H 0.532306 0.062907 1.029056 0.079 Uiso 1 1 calc R U . . .
C27 C 0.6560(3) 0.05123(14) 1.3630(3) 0.0503(9) Uani 1 1 d . . . . .
O28 O 0.7194(3) 0.06868(11) 1.4303(2) 0.0596(8) Uani 1 1 d . . . . .
O29 O 0.5829(3) 0.02670(11) 1.3801(2) 0.0663(9) Uani 1 1 d . . . . .
N31 N 0.8652(2) 0.10355(11) 0.6111(2) 0.0462(7) Uani 1 1 d . . . . .
N32 N 0.8796(2) 0.13707(11) 0.6732(2) 0.0442(7) Uani 1 1 d . . . . .
C33 C 0.9878(3) 0.14602(14) 0.6923(3) 0.0515(9) Uani 1 1 d . . . . .
C34 C 1.0447(3) 0.11744(14) 0.6376(3) 0.0540(10) Uani 1 1 d . . . . .
C35 C 0.9644(3) 0.09125(15) 0.5891(3) 0.0544(10) Uani 1 1 d . . . . .
C36 C 1.0268(4) 0.1807(2) 0.7596(4) 0.0783(16) Uani 1 1 d . . . . .
H36A H 1.106366 0.181658 0.762889 0.117 Uiso 1 1 calc R U . . .
H36B H 0.997386 0.206431 0.731128 0.117 Uiso 1 1 calc R U . . .
H36C H 1.002355 0.176714 0.829058 0.117 Uiso 1 1 calc R U . . .
C37 C 0.9781(4) 0.05486(19) 0.5212(5) 0.0735(14) Uani 1 1 d . . . . .
H37A H 1.040211 0.059291 0.479343 0.110 Uiso 1 1 calc R U . . .
H37B H 0.912180 0.051026 0.475995 0.110 Uiso 1 1 calc R U . . .
H37C H 0.990979 0.030440 0.563996 0.110 Uiso 1 1 calc R U . . .
C41 C 1.1627(3) 0.11331(16) 0.6339(4) 0.0618(11) Uani 1 1 d . . . . .
C42 C 1.2106(3) 0.07462(16) 0.6527(4) 0.0596(11) Uani 1 1 d . . . . .
H42 H 1.167142 0.052333 0.672298 0.072 Uiso 1 1 calc R U . . .
C43 C 1.3219(4) 0.06883(16) 0.6425(4) 0.0586(11) Uani 1 1 d . . . . .
H43 H 1.353731 0.042732 0.655463 0.070 Uiso 1 1 calc R U . . .
C44 C 1.3852(3) 0.10115(16) 0.6135(4) 0.0589(11) Uani 1 1 d . . . . .
C45 C 1.3408(4) 0.13981(18) 0.6008(5) 0.0774(15) Uani 1 1 d . . . . .
H45 H 1.385461 0.162276 0.584639 0.093 Uiso 1 1 calc R U . . .
C46 C 1.2289(4) 0.14572(19) 0.6119(5) 0.0776(15) Uani 1 1 d . . . . .
H46 H 1.198785 0.172358 0.604095 0.093 Uiso 1 1 calc R U . . .
C47 C 1.5031(3) 0.09334(16) 0.5947(3) 0.0525(10) Uani 1 1 d . . . . .
O48 O 1.5344(2) 0.05618(10) 0.5953(2) 0.0498(6) Uani 1 1 d . . . . .
O49 O 1.5653(2) 0.12197(10) 0.5808(2) 0.0566(7) Uani 1 1 d . . . . .
C51 C 1.0810(9) -0.250000 0.9043(7) 0.091(3) Uani 1 2 d S T P . .
H51A H 1.036360 -0.250001 0.964740 0.110 Uiso 1 2 calc R U P . .
H51B H 1.158617 -0.249999 0.929018 0.110 Uiso 1 2 calc R U P . .
N61 N 1.1185(5) -0.2077(2) 0.7533(5) 0.1047(18) Uani 1 1 d D . . . .
N62 N 1.0563(5) -0.21438(14) 0.8406(5) 0.108(2) Uani 1 1 d D . . . .
C63 C 0.9823(5) -0.18526(15) 0.8413(4) 0.0757(16) Uani 1 1 d D . . . .
C64 C 0.9846(6) -0.15976(19) 0.7642(6) 0.096(2) Uani 1 1 d D . . . .
C65 C 1.0764(6) -0.1750(2) 0.7149(6) 0.0916(18) Uani 1 1 d D . . . .
C66 C 0.8915(7) -0.1863(2) 0.9232(5) 0.108(2) Uani 1 1 d D . . . .
H66A H 0.891788 -0.213121 0.956668 0.162 Uiso 1 1 calc R U . . .
H66B H 0.820062 -0.181285 0.887946 0.162 Uiso 1 1 calc R U . . .
H66C H 0.906995 -0.165028 0.975250 0.162 Uiso 1 1 calc R U . . .
C67 C 1.1160(8) -0.1565(3) 0.6106(9) 0.150(4) Uani 1 1 d D . . . .
H67A H 1.186726 -0.168251 0.596949 0.225 Uiso 1 1 calc R U . . .
H67B H 1.122606 -0.126773 0.616972 0.225 Uiso 1 1 calc R U . . .
H67C H 1.062992 -0.163226 0.553603 0.225 Uiso 1 1 calc R U . . .
C71 C 0.9175(7) -0.1235(2) 0.7305(6) 0.0654(19) Uani 0.687(11) 1 d . U P C 1
C74 C 0.7938(15) -0.0575(4) 0.6674(12) 0.047(3) Uani 0.687(11) 1 d . U P C 1
C77 C 0.7289(3) -0.02111(14) 0.6226(3) 0.0471(9) Uani 1 1 d . . . . .
O78 O 0.7717(2) 0.01298(10) 0.6380(2) 0.0571(7) Uani 1 1 d . . . . .
O79 O 0.6405(3) -0.02731(11) 0.5724(3) 0.0679(9) Uani 1 1 d . . . . .
O81 O 1.0591(6) 0.0188(2) 0.8707(6) 0.151(2) Uani 1 1 d D U . . .
C82 C 1.1576(8) 0.0353(3) 0.9315(8) 0.140(3) Uani 1 1 d D U . . .
H82A H 1.166142 0.022572 1.000582 0.168 Uiso 1 1 calc R U . . .
H82B H 1.224347 0.030545 0.895020 0.168 Uiso 1 1 calc R U . . .
C83 C 1.1336(9) 0.0797(3) 0.9390(8) 0.142(3) Uani 1 1 d D U . . .
H83A H 1.169630 0.091502 1.002546 0.171 Uiso 1 1 calc R U . . .
H83B H 1.158721 0.094635 0.878770 0.171 Uiso 1 1 calc R U . . .
C84 C 1.0209(7) 0.0821(2) 0.9412(6) 0.101(2) Uani 1 1 d D U . . .
H84A H 0.994550 0.109228 0.916613 0.122 Uiso 1 1 calc R U . . .
H84B H 0.998699 0.077951 1.012209 0.122 Uiso 1 1 calc R U . . .
C85 C 0.9784(6) 0.0512(2) 0.8761(5) 0.0983(19) Uani 1 1 d D U . . .
H85A H 0.960046 0.062433 0.806462 0.118 Uiso 1 1 calc R U . . .
H85B H 0.911257 0.040085 0.903039 0.118 Uiso 1 1 calc R U . . .
Br10 Br 0.8432(10) 0.250000 0.8294(5) 0.150(4) Uani 0.18 2 d S T P . .
Mn3B Mn 1.2257(7) -0.250000 0.6718(5) 0.1025(12) Uani 0.3 2 d DS T P A 2
O91 O 1.3511(9) -0.2047(4) 0.6862(11) 0.175(4) Uani 0.7 1 d D U P . .
C95 C 1.3938(17) -0.1801(7) 0.7762(16) 0.232(8) Uani 0.7 1 d D U P B .
H95A H 1.358762 -0.152850 0.776932 0.279 Uiso 0.7 1 calc R U P . .
H95B H 1.382567 -0.194282 0.841861 0.279 Uiso 0.7 1 calc R U P . .
C94 C 1.5107(17) -0.1765(10) 0.7591(18) 0.259(9) Uani 0.7 1 d D U P . .
H94A H 1.548064 -0.155517 0.803435 0.310 Uiso 0.7 1 calc R U P B .
H94B H 1.549585 -0.202931 0.766368 0.310 Uiso 0.7 1 calc R U P . .
C93 C 1.493(2) -0.1636(8) 0.6536(19) 0.257(10) Uani 0.7 1 d D U P B .
H93A H 1.561795 -0.166123 0.618305 0.308 Uiso 0.7 1 calc R U P . .
H93B H 1.470261 -0.134630 0.650657 0.308 Uiso 0.7 1 calc R U P . .
C92 C 1.4100(15) -0.1892(7) 0.6026(14) 0.210(7) Uani 0.7 1 d D U P B .
H92A H 1.361910 -0.173059 0.554104 0.252 Uiso 0.7 1 calc R U P . .
H92B H 1.442638 -0.211816 0.564501 0.252 Uiso 0.7 1 calc R U P . .
C73 C 0.8744(4) -0.05412(18) 0.7367(4) 0.0768(16) Uani 0.687(11) 1 d . U P C 1
H73 H 0.896621 -0.027711 0.760125 0.092 Uiso 0.687(11) 1 calc R U P C 1
C72 C 0.9280(5) -0.08805(18) 0.7768(4) 0.0816(17) Uani 0.687(11) 1 d . U P C 1
H72 H 0.973087 -0.085705 0.838610 0.098 Uiso 0.687(11) 1 calc R U P C 1
C75 C 0.7757(11) -0.0947(3) 0.6196(10) 0.113(5) Uani 0.687(11) 1 d . U P C 1
H75 H 0.720476 -0.097764 0.565666 0.135 Uiso 0.687(11) 1 calc R U P C 1
C76 C 0.8406(13) -0.1278(3) 0.6526(12) 0.125(5) Uani 0.687(11) 1 d . U P C 1
H76 H 0.830577 -0.153591 0.619820 0.149 Uiso 0.687(11) 1 calc R U P C 1
C75A C 0.7269(13) -0.0937(4) 0.6818(10) 0.053(4) Uani 0.313(11) 1 d D . P C 2
H75A H 0.653492 -0.097196 0.656398 0.063 Uiso 0.313(11) 1 calc R U P C 2
C76A C 0.7807(17) -0.1277(5) 0.7230(15) 0.084(7) Uani 0.313(11) 1 d D . P C 2
H76A H 0.741867 -0.152805 0.717261 0.101 Uiso 0.313(11) 1 calc R U P C 2
C74A C 0.771(3) -0.0560(9) 0.675(3) 0.056(10) Uani 0.313(11) 1 d D . P C 2
C71A C 0.8843(13) -0.1298(5) 0.7719(11) 0.0654(19) Uani 0.313(11) 1 d D . P C 2
C72A C 0.9280(5) -0.08805(18) 0.7768(4) 0.0816(17) Uani 0.313(11) 1 d . . P C 2
H72A H 0.998193 -0.084165 0.809967 0.098 Uiso 0.313(11) 1 calc R U P C 2
C73A C 0.8744(4) -0.05412(18) 0.7367(4) 0.0768(16) Uani 0.313(11) 1 d . . P C 2
H73A H 0.906355 -0.028047 0.749843 0.092 Uiso 0.313(11) 1 calc R U P C 2
C110 C 1.156(5) -0.250000 0.600(3) 0.099(11) Uani 0.15 2 d DS TU P B 1
O111 O 1.107(4) -0.250000 0.519(3) 0.087(11) Uani 0.15 2 d DS TU P B 1


_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 O29 2.111(3) 3_657 ?
Mn1 O29 2.111(3) 1_554 ?
Mn1 O48 2.241(3) 3_756 ?
Mn1 O48 2.241(3) 1_455 ?
Mn1 O79 2.115(3) . ?
Mn1 O79 2.115(3) 3_656 ?
Br1 Mn3B 2.530(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N11 1.436(5) . ?
C1 N32 1.435(5) . ?
Mn2 N12 2.324(3) . ?
Mn2 O28 2.111(3) 1_554 ?
Mn2 N31 2.238(3) . ?
Mn2 O48 2.185(3) 1_455 ?
Mn2 O49 2.447(3) 1_455 ?
Mn2 O78 2.090(3) . ?
Br2 Mn3 2.547(7) . ?
Mn3 N61 2.077(8) 4 ?
Mn3 N61 2.077(9) . ?
Mn3 O91 2.127(13) 4 ?
Mn3 O91 2.127(13) . ?
Mn3 C110 1.950(17) . ?
N11 N12 1.366(5) . ?
N11 C15 1.356(5) . ?
N12 C13 1.325(5) . ?
C13 C14 1.414(5) . ?
C13 C16 1.497(6) . ?
C14 C15 1.390(6) . ?
C14 C21 1.470(5) . ?
C15 C17 1.491(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.384(6) . ?
C21 C26 1.410(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(7) . ?
C24 C25 1.405(6) . ?
C24 C27 1.497(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(6) . ?
C26 H26 0.9500 . ?
C27 O28 1.270(5) . ?
C27 O29 1.238(5) . ?
N31 N32 1.366(5) . ?
N31 C35 1.337(5) . ?
N32 C33 1.373(5) . ?
C33 C34 1.393(6) . ?
C33 C36 1.493(6) . ?
C34 C35 1.426(6) . ?
C34 C41 1.466(6) . ?
C35 C37 1.498(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C42 1.411(7) . ?
C41 C46 1.380(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.401(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(7) . ?
C44 C45 1.384(8) . ?
C44 C47 1.512(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.411(7) . ?
C46 H46 0.9500 . ?
C47 O48 1.275(6) . ?
C47 O49 1.232(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 N62 1.450(7) . ?
C51 N62 1.450(7) 4 ?
N61 N62 1.429(9) . ?
N61 C65 1.274(9) . ?
N61 Mn3B 2.231(10) . ?
N62 C63 1.320(8) . ?
C63 C64 1.306(9) . ?
C63 C66 1.596(9) . ?
C64 C65 1.428(10) . ?
C64 C71 1.495(10) . ?
C64 C71A 1.586(14) . ?
C65 C67 1.592(10) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C72 1.309(9) . ?
C71 C76 1.348(11) . ?
C74 C77 1.528(15) . ?
C74 C73 1.302(17) . ?
C74 C75 1.378(17) . ?
C77 O78 1.244(5) . ?
C77 O79 1.250(5) . ?
C77 C74A 1.41(4) . ?
O81 C82 1.504(10) . ?
O81 C85 1.459(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.488(13) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.395(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.398(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
Mn3B O91 2.141(14) . ?
Mn3B O91 2.141(14) 4 ?
O91 C95 1.489(13) . ?
O91 C92 1.439(12) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C94 1.479(14) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C93 1.438(14) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C92 1.453(13) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C73 H73 0.9500 . ?
C73 C72 1.376(8) . ?
C72 H72 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.397(14) . ?
C76 H76 0.9500 . ?
C75A H75A 0.9500 . ?
C75A C76A 1.384(15) . ?
C75A C74A 1.354(19) . ?
C76A H76A 0.9500 . ?
C76A C71A 1.391(16) . ?
C74A C73A 1.47(4) . ?
C71A C72A 1.468(19) . ?
C72A H72A 0.9500 . ?
C72A C73A 1.376(8) . ?
C73A H73A 0.9500 . ?
C110 O111 1.184(18) . ?

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
O29 Mn1 O29 180.00(18) 3_657 1_554 ?
O29 Mn1 O48 89.21(12) 3_657 3_756 ?
O29 Mn1 O48 90.79(12) 3_657 1_455 ?
O29 Mn1 O48 90.79(12) 1_554 3_756 ?
O29 Mn1 O48 89.21(12) 1_554 1_455 ?
O29 Mn1 O79 85.39(15) 3_657 . ?
O29 Mn1 O79 94.61(15) 3_657 3_656 ?
O29 Mn1 O79 85.39(15) 1_554 3_656 ?
O29 Mn1 O79 94.61(15) 1_554 . ?
O48 Mn1 O48 180.00(10) 1_455 3_756 ?
O79 Mn1 O48 91.13(12) 3_656 1_455 ?
O79 Mn1 O48 88.87(12) 3_656 3_756 ?
O79 Mn1 O48 88.87(12) . 1_455 ?
O79 Mn1 O48 91.13(12) . 3_756 ?
O79 Mn1 O79 180.0 . 3_656 ?
H1A C1 H1B 107.8 . . ?
N11 C1 H1A 109.0 . . ?
N11 C1 H1B 109.0 . . ?
N32 C1 H1A 109.0 . . ?
N32 C1 H1B 109.0 . . ?
N32 C1 N11 112.9(3) . . ?
N12 Mn2 O49 77.64(12) . 1_455 ?
O28 Mn2 N12 164.78(13) 1_554 . ?
O28 Mn2 N31 90.27(11) 1_554 . ?
O28 Mn2 O48 98.75(11) 1_554 1_455 ?
O28 Mn2 O49 92.97(12) 1_554 1_455 ?
N31 Mn2 N12 81.02(11) . . ?
N31 Mn2 O49 105.97(12) . 1_455 ?
O48 Mn2 N12 86.08(11) 1_455 . ?
O48 Mn2 N31 160.19(13) 1_455 . ?
O48 Mn2 O49 56.23(11) 1_455 1_455 ?
O78 Mn2 N12 90.34(12) . . ?
O78 Mn2 O28 102.98(13) . 1_554 ?
O78 Mn2 N31 95.53(13) . . ?
O78 Mn2 O48 99.54(12) . 1_455 ?
O78 Mn2 O49 153.16(12) . 1_455 ?
N61 Mn3 Br2 101.9(3) 4 . ?
N61 Mn3 Br2 101.9(3) . . ?
N61 Mn3 N61 83.6(4) 4 . ?
N61 Mn3 O91 93.3(4) 4 4 ?
N61 Mn3 O91 93.3(4) . . ?
N61 Mn3 O91 170.4(5) . 4 ?
N61 Mn3 O91 170.4(5) 4 . ?
O91 Mn3 Br2 87.7(4) 4 . ?
O91 Mn3 Br2 87.7(4) . . ?
O91 Mn3 O91 88.3(6) . 4 ?
C110 Mn3 Br2 177.9(19) . . ?
C110 Mn3 N61 76.6(14) . 4 ?
C110 Mn3 N61 76.6(14) . . ?
C110 Mn3 O91 93.8(14) . 4 ?
C110 Mn3 O91 93.8(14) . . ?
N12 N11 C1 117.5(3) . . ?
C15 N11 C1 130.9(3) . . ?
C15 N11 N12 111.6(3) . . ?
N11 N12 Mn2 120.2(2) . . ?
C13 N12 Mn2 133.0(3) . . ?
C13 N12 N11 105.7(3) . . ?
N12 C13 C14 111.0(4) . . ?
N12 C13 C16 121.3(3) . . ?
C14 C13 C16 127.7(4) . . ?
C13 C14 C21 128.7(4) . . ?
C15 C14 C13 104.9(3) . . ?
C15 C14 C21 126.4(4) . . ?
N11 C15 C14 106.7(3) . . ?
N11 C15 C17 122.0(4) . . ?
C14 C15 C17 131.3(4) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C14 119.6(4) . . ?
C22 C21 C26 118.4(4) . . ?
C26 C21 C14 121.9(4) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 117.9(4) . . ?
C23 C24 C27 122.5(4) . . ?
C25 C24 C27 119.6(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(4) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.5(4) . . ?
C25 C26 H26 119.7 . . ?
O28 C27 C24 117.1(4) . . ?
O29 C27 C24 116.8(3) . . ?
O29 C27 O28 126.1(4) . . ?
C27 O28 Mn2 127.7(3) . 1_556 ?
C27 O29 Mn1 142.7(3) . 1_556 ?
N32 N31 Mn2 122.9(2) . . ?
C35 N31 Mn2 128.8(3) . . ?
C35 N31 N32 106.5(3) . . ?
N31 N32 C1 117.2(3) . . ?
N31 N32 C33 111.4(3) . . ?
C33 N32 C1 130.4(3) . . ?
N32 C33 C34 106.4(3) . . ?
N32 C33 C36 122.7(4) . . ?
C34 C33 C36 130.9(4) . . ?
C33 C34 C35 105.6(3) . . ?
C33 C34 C41 127.9(4) . . ?
C35 C34 C41 126.4(4) . . ?
N31 C35 C34 110.1(4) . . ?
N31 C35 C37 120.4(4) . . ?
C34 C35 C37 129.5(4) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C34 118.9(4) . . ?
C46 C41 C34 122.6(5) . . ?
C46 C41 C42 118.5(4) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 C47 118.8(4) . . ?
C45 C44 C47 120.8(4) . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.7(5) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 120.9(5) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
O48 C47 C44 117.0(4) . . ?
O49 C47 C44 120.7(4) . . ?
O49 C47 O48 122.2(4) . . ?
Mn2 O48 Mn1 107.62(12) 1_655 1_655 ?
C47 O48 Mn1 137.0(2) . 1_655 ?
C47 O48 Mn2 96.0(2) . 1_655 ?
C47 O49 Mn2 85.0(3) . 1_655 ?
H51A C51 H51B 108.6 . . ?
N62 C51 H51A 110.3 4 . ?
N62 C51 H51A 110.3 . . ?
N62 C51 H51B 110.3 . . ?
N62 C51 H51B 110.3 4 . ?
N62 C51 N62 106.9(6) . 4 ?
N62 N61 Mn3 115.8(5) . . ?
N62 N61 Mn3B 130.5(5) . . ?
C65 N61 Mn3 141.9(6) . . ?
C65 N61 N62 102.3(6) . . ?
C65 N61 Mn3B 125.0(6) . . ?
N61 N62 C51 118.3(7) . . ?
C63 N62 C51 134.0(8) . . ?
C63 N62 N61 107.7(5) . . ?
N62 C63 C66 120.4(6) . . ?
C64 C63 N62 113.9(7) . . ?
C64 C63 C66 125.3(6) . . ?
C63 C64 C65 100.4(6) . . ?
C63 C64 C71 133.7(8) . . ?
C63 C64 C71A 106.8(9) . . ?
C65 C64 C71 125.9(7) . . ?
C65 C64 C71A 152.8(9) . . ?
N61 C65 C64 115.6(7) . . ?
N61 C65 C67 120.8(7) . . ?
C64 C65 C67 123.2(7) . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C71 C64 122.1(6) . . ?
C72 C71 C76 118.8(8) . . ?
C76 C71 C64 119.1(7) . . ?
C73 C74 C77 123.7(11) . . ?
C73 C74 C75 118.8(13) . . ?
C75 C74 C77 116.8(12) . . ?
O78 C77 C74 115.5(6) . . ?
O78 C77 O79 125.1(4) . . ?
O78 C77 C74A 120.7(13) . . ?
O79 C77 C74 119.3(7) . . ?
O79 C77 C74A 113.6(13) . . ?
C77 O78 Mn2 126.9(3) . . ?
C77 O79 Mn1 145.6(3) . . ?
C85 O81 C82 104.1(7) . . ?
O81 C82 H82A 111.1 . . ?
O81 C82 H82B 111.1 . . ?
H82A C82 H82B 109.1 . . ?
C83 C82 O81 103.1(7) . . ?
C83 C82 H82A 111.1 . . ?
C83 C82 H82B 111.1 . . ?
C82 C83 H83A 110.7 . . ?
C82 C83 H83B 110.7 . . ?
H83A C83 H83B 108.8 . . ?
C84 C83 C82 105.0(8) . . ?
C84 C83 H83A 110.7 . . ?
C84 C83 H83B 110.7 . . ?
C83 C84 H84A 110.5 . . ?
C83 C84 H84B 110.5 . . ?
C83 C84 C85 106.3(7) . . ?
H84A C84 H84B 108.7 . . ?
C85 C84 H84A 110.5 . . ?
C85 C84 H84B 110.5 . . ?
O81 C85 H85A 109.9 . . ?
O81 C85 H85B 109.9 . . ?
C84 C85 O81 109.0(6) . . ?
C84 C85 H85A 109.9 . . ?
C84 C85 H85B 109.9 . . ?
H85A C85 H85B 108.3 . . ?
N61 Mn3B Br1 111.7(3) . . ?
N61 Mn3B Br1 111.7(3) 4 . ?
N61 Mn3B N61 76.7(4) 4 . ?
O91 Mn3B Br1 101.5(5) 4 . ?
O91 Mn3B Br1 101.5(5) . . ?
O91 Mn3B N61 88.7(4) 4 4 ?
O91 Mn3B N61 146.7(5) . 4 ?
O91 Mn3B N61 146.7(5) 4 . ?
O91 Mn3B N61 88.7(4) . . ?
O91 Mn3B O91 87.5(7) . 4 ?
C95 O91 Mn3 110.8(11) . . ?
C95 O91 Mn3B 131.2(12) . . ?
C92 O91 Mn3 145.4(12) . . ?
C92 O91 Mn3B 125.1(11) . . ?
C92 O91 C95 103.5(13) . . ?
O91 C95 H95A 111.2 . . ?
O91 C95 H95B 111.2 . . ?
H95A C95 H95B 109.1 . . ?
C94 C95 O91 102.8(14) . . ?
C94 C95 H95A 111.2 . . ?
C94 C95 H95B 111.2 . . ?
C95 C94 H94A 112.8 . . ?
C95 C94 H94B 112.8 . . ?
H94A C94 H94B 110.2 . . ?
C93 C94 C95 94.7(16) . . ?
C93 C94 H94A 112.8 . . ?
C93 C94 H94B 112.8 . . ?
C94 C93 H93A 109.9 . . ?
C94 C93 H93B 109.9 . . ?
C94 C93 C92 108.8(16) . . ?
H93A C93 H93B 108.3 . . ?
C92 C93 H93A 109.9 . . ?
C92 C93 H93B 109.9 . . ?
O91 C92 C93 103.7(14) . . ?
O91 C92 H92A 111.0 . . ?
O91 C92 H92B 111.0 . . ?
C93 C92 H92A 111.0 . . ?
C93 C92 H92B 111.0 . . ?
H92A C92 H92B 109.0 . . ?
C74 C73 H73 119.3 . . ?
C74 C73 C72 121.3(8) . . ?
C72 C73 H73 119.3 . . ?
C71 C72 C73 120.6(5) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 H72 119.7 . . ?
C74 C75 H75 120.9 . . ?
C74 C75 C76 118.2(10) . . ?
C76 C75 H75 120.9 . . ?
C71 C76 C75 120.7(9) . . ?
C71 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C76A C75A H75A 117.4 . . ?
C74A C75A H75A 117.4 . . ?
C74A C75A C76A 125(2) . . ?
C75A C76A H76A 115.9 . . ?
C75A C76A C71A 128.2(16) . . ?
C71A C76A H76A 115.9 . . ?
C77 C74A C73A 120.7(17) . . ?
C75A C74A C77 130(3) . . ?
C75A C74A C73A 110(3) . . ?
C76A C71A C64 134.3(14) . . ?
C76A C71A C72A 107.3(12) . . ?
C72A C71A C64 106.9(11) . . ?
C71A C72A H72A 117.7 . . ?
C73A C72A C71A 124.6(7) . . ?
C73A C72A H72A 117.7 . . ?
C74A C73A H73A 118.2 . . ?
C72A C73A C74A 123.7(12) . . ?
C72A C73A H73A 118.2 . . ?
O111 C110 Mn3 179(6) . . ?

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
C1 N11 N12 Mn2 10.4(4) . . . . ?
C1 N11 N12 C13 -179.7(4) . . . . ?
C1 N11 C15 C14 -179.2(4) . . . . ?
C1 N11 C15 C17 0.6(8) . . . . ?
C1 N32 C33 C34 169.4(4) . . . . ?
C1 N32 C33 C36 -10.9(7) . . . . ?
Mn2 N12 C13 C14 166.2(3) . . . . ?
Mn2 N12 C13 C16 -13.4(7) . . . . ?
Mn2 N31 N32 C1 -4.6(4) . . . . ?
Mn2 N31 N32 C33 165.0(3) . . . . ?
Mn2 N31 C35 C34 -164.9(3) . . . . ?
Mn2 N31 C35 C37 15.6(6) . . . . ?
Mn3 N61 N62 C51 -1.6(7) . . . . ?
Mn3 N61 N62 C63 -179.1(4) . . . . ?
Mn3 N61 C65 C64 177.3(6) . . . . ?
Mn3 N61 C65 C67 4.7(13) . . . . ?
Mn3 O91 C95 C94 137.3(16) . . . . ?
Mn3 O91 C92 C93 -162.9(17) . . . . ?
N11 C1 N32 N31 67.9(4) . . . . ?
N11 C1 N32 C33 -99.4(5) . . . . ?
N11 N12 C13 C14 -1.8(5) . . . . ?
N11 N12 C13 C16 178.6(4) . . . . ?
N12 N11 C15 C14 -0.6(5) . . . . ?
N12 N11 C15 C17 179.2(5) . . . . ?
N12 C13 C14 C15 1.4(5) . . . . ?
N12 C13 C14 C21 -178.9(4) . . . . ?
C13 C14 C15 N11 -0.5(5) . . . . ?
C13 C14 C15 C17 179.7(6) . . . . ?
C13 C14 C21 C22 134.8(6) . . . . ?
C13 C14 C21 C26 -45.6(8) . . . . ?
C14 C21 C22 C23 -179.7(6) . . . . ?
C14 C21 C26 C25 179.4(5) . . . . ?
C15 N11 N12 Mn2 -168.4(3) . . . . ?
C15 N11 N12 C13 1.5(5) . . . . ?
C15 C14 C21 C22 -45.6(8) . . . . ?
C15 C14 C21 C26 134.0(5) . . . . ?
C16 C13 C14 C15 -178.9(5) . . . . ?
C16 C13 C14 C21 0.8(8) . . . . ?
C21 C14 C15 N11 179.8(4) . . . . ?
C21 C14 C15 C17 0.0(9) . . . . ?
C21 C22 C23 C24 -1.7(11) . . . . ?
C22 C21 C26 C25 -1.0(9) . . . . ?
C22 C23 C24 C25 3.0(9) . . . . ?
C22 C23 C24 C27 -178.0(6) . . . . ?
C23 C24 C25 C26 -3.3(8) . . . . ?
C23 C24 C27 O28 23.9(7) . . . . ?
C23 C24 C27 O29 -156.3(5) . . . . ?
C24 C25 C26 C21 2.4(9) . . . . ?
C24 C27 O28 Mn2 169.3(3) . . . 1_556 ?
C24 C27 O29 Mn1 -173.4(4) . . . 1_556 ?
C25 C24 C27 O28 -157.1(5) . . . . ?
C25 C24 C27 O29 22.7(7) . . . . ?
C26 C21 C22 C23 0.6(10) . . . . ?
C27 C24 C25 C26 177.6(5) . . . . ?
O28 C27 O29 Mn1 6.4(9) . . . 1_556 ?
O29 C27 O28 Mn2 -10.5(7) . . . 1_556 ?
N31 N32 C33 C34 1.6(5) . . . . ?
N31 N32 C33 C36 -178.7(4) . . . . ?
N32 C1 N11 N12 -70.7(4) . . . . ?
N32 C1 N11 C15 107.8(5) . . . . ?
N32 N31 C35 C34 -0.2(5) . . . . ?
N32 N31 C35 C37 -179.7(4) . . . . ?
N32 C33 C34 C35 -1.6(5) . . . . ?
N32 C33 C34 C41 -178.7(4) . . . . ?
C33 C34 C35 N31 1.1(5) . . . . ?
C33 C34 C35 C37 -179.4(5) . . . . ?
C33 C34 C41 C42 129.2(5) . . . . ?
C33 C34 C41 C46 -51.4(8) . . . . ?
C34 C41 C42 C43 175.3(4) . . . . ?
C34 C41 C46 C45 -174.8(5) . . . . ?
C35 N31 N32 C1 -170.4(4) . . . . ?
C35 N31 N32 C33 -0.9(4) . . . . ?
C35 C34 C41 C42 -47.4(7) . . . . ?
C35 C34 C41 C46 132.0(6) . . . . ?
C36 C33 C34 C35 178.8(5) . . . . ?
C36 C33 C34 C41 1.6(8) . . . . ?
C41 C34 C35 N31 178.3(4) . . . . ?
C41 C34 C35 C37 -2.2(9) . . . . ?
C41 C42 C43 C44 -0.3(8) . . . . ?
C42 C41 C46 C45 4.6(9) . . . . ?
C42 C43 C44 C45 4.1(8) . . . . ?
C42 C43 C44 C47 -175.1(4) . . . . ?
C43 C44 C45 C46 -3.5(9) . . . . ?
C43 C44 C47 O48 7.8(6) . . . . ?
C43 C44 C47 O49 -171.3(4) . . . . ?
C44 C45 C46 C41 -0.9(10) . . . . ?
C44 C47 O48 Mn1 65.3(5) . . . 1_655 ?
C44 C47 O48 Mn2 -170.7(3) . . . 1_655 ?
C44 C47 O49 Mn2 171.6(4) . . . 1_655 ?
C45 C44 C47 O48 -171.4(5) . . . . ?
C45 C44 C47 O49 9.5(7) . . . . ?
C46 C41 C42 C43 -4.0(8) . . . . ?
C47 C44 C45 C46 175.6(5) . . . . ?
O48 C47 O49 Mn2 -7.5(4) . . . 1_655 ?
O49 C47 O48 Mn1 -115.6(4) . . . 1_655 ?
O49 C47 O48 Mn2 8.4(4) . . . 1_655 ?
C51 N62 C63 C64 -175.8(6) . . . . ?
C51 N62 C63 C66 -2.9(9) . . . . ?
N61 N62 C63 C64 1.2(7) . . . . ?
N61 N62 C63 C66 174.1(5) . . . . ?
N62 C51 N62 N61 -64.3(10) 4 . . . ?
N62 C51 N62 C63 112.4(8) 4 . . . ?
N62 N61 C65 C64 -4.1(8) . . . . ?
N62 N61 C65 C67 -176.7(7) . . . . ?
N62 C63 C64 C65 -3.3(7) . . . . ?
N62 C63 C64 C71 178.1(6) . . . . ?
N62 C63 C64 C71A 174.8(7) . . . . ?
C63 C64 C65 N61 4.8(8) . . . . ?
C63 C64 C65 C67 177.2(7) . . . . ?
C63 C64 C71 C72 76.0(12) . . . . ?
C63 C64 C71 C76 -101.4(13) . . . . ?
C63 C64 C71A C76A -99.5(19) . . . . ?
C63 C64 C71A C72A 123.3(8) . . . . ?
C64 C71 C72 C73 172.3(8) . . . . ?
C64 C71 C76 C75 179.4(14) . . . . ?
C64 C71A C72A C73A 147.7(8) . . . . ?
C65 N61 N62 C51 179.4(5) . . . . ?
C65 N61 N62 C63 1.9(7) . . . . ?
C65 C64 C71 C72 -102.4(10) . . . . ?
C65 C64 C71 C76 80.3(14) . . . . ?
C65 C64 C71A C76A 76(3) . . . . ?
C65 C64 C71A C72A -61(2) . . . . ?
C66 C63 C64 C65 -175.8(6) . . . . ?
C66 C63 C64 C71 5.6(11) . . . . ?
C66 C63 C64 C71A 2.3(10) . . . . ?
C71 C64 C65 N61 -176.4(6) . . . . ?
C71 C64 C65 C67 -4.1(11) . . . . ?
C74 C77 O78 Mn2 -179.0(8) . . . . ?
C74 C77 O79 Mn1 172.0(9) . . . . ?
C74 C73 C72 C71 16.1(14) . . . . ?
C74 C75 C76 C71 1(3) . . . . ?
C77 C74 C73 C72 177.9(9) . . . . ?
C77 C74 C75 C76 174.3(14) . . . . ?
C77 C74A C73A C72A -170(2) . . . . ?
O78 C77 O79 Mn1 -10.0(8) . . . . ?
O78 C77 C74A C75A 168(3) . . . . ?
O78 C77 C74A C73A -9(4) . . . . ?
O79 C77 O78 Mn2 2.9(6) . . . . ?
O79 C77 C74A C75A -3(4) . . . . ?
O79 C77 C74A C73A 179(2) . . . . ?
O81 C82 C83 C84 31.8(11) . . . . ?
C82 O81 C85 C84 -4.9(9) . . . . ?
C82 C83 C84 C85 -35.9(10) . . . . ?
C83 C84 C85 O81 25.8(10) . . . . ?
C85 O81 C82 C83 -16.0(10) . . . . ?
Mn3B N61 N62 C51 16.2(8) . . . . ?
Mn3B N61 N62 C63 -161.3(5) . . . . ?
Mn3B N61 C65 C64 160.3(5) . . . . ?
Mn3B N61 C65 C67 -12.3(10) . . . . ?
Mn3B O91 C95 C94 145.2(15) . . . . ?
Mn3B O91 C92 C93 -173.2(15) . . . . ?
O91 C95 C94 C93 49(2) . . . . ?
C95 O91 C92 C93 10(2) . . . . ?
C95 C94 C93 C92 -45(3) . . . . ?
C94 C93 C92 O91 22(3) . . . . ?
C92 O91 C95 C94 -39(2) . . . . ?
C73 C74 C77 O78 15.8(18) . . . . ?
C73 C74 C77 O79 -166.0(11) . . . . ?
C73 C74 C75 C76 4(2) . . . . ?
C72 C71 C76 C75 2(2) . . . . ?
C75 C74 C77 O78 -154.0(12) . . . . ?
C75 C74 C77 O79 24.2(17) . . . . ?
C75 C74 C73 C72 -12(2) . . . . ?
C76 C71 C72 C73 -10.3(14) . . . . ?
C75A C76A C71A C64 -135(2) . . . . ?
C75A C76A C71A C72A 2(2) . . . . ?
C75A C74A C73A C72A 12(3) . . . . ?
C76A C75A C74A C77 170(3) . . . . ?
C76A C75A C74A C73A -12(4) . . . . ?
C76A C71A C72A C73A -1.7(14) . . . . ?
C74A C77 O78 Mn2 -167.6(19) . . . . ?
C74A C77 O79 Mn1 161.2(19) . . . . ?
C74A C75A C76A C71A 5(4) . . . . ?
C71A C64 C65 N61 -171.3(16) . . . . ?
C71A C64 C65 C67 1(2) . . . . ?
C71A C72A C73A C74A -6.2(19) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 286 electrons were 
found in a volume of 1116Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.75[C4H8O] per Asymmetric Unit 
which account for 280 electrons 
per unit cell.
;
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 0.360 0.250 -0.196 557.8 142.9 '3.5 THF'
2 -0.360 0.750 -0.410 557.8 143.6 '3.5 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT058_50m                 
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this value.
;
_vrf_PLAT059_50m                 
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this value.
;
####################################################################### 
# 
# 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_mnbr_e1_thf_30m270k
_database_code_depnum_ccdc_archive 'CCDC 2219156'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-10-27
_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         
'C39.55 H35.8 Br0.25 Mn1.85 N6 O7, 0.1(Br), C4 H8 O'
_chemical_formula_sum            'C43.50 H43.80 Br0.35 Mn1.85 N6 O7.95'
_chemical_formula_weight         907.45
_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 0.0033 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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   12.344(3)
_cell_length_b                   32.785(7)
_cell_length_c                   12.996(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.93(3)
_cell_angle_gamma                90
_cell_volume                     5247.1(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    88484
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.684
_cell_measurement_theta_min      1.242
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            88484
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         31.684
_diffrn_reflns_theta_min         1.242
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '13.3 (Dectris Eiger detectors)'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  
;
N. P. Cowieson, D. Aragao, M. Clift, D. J. Ericsson, C. Gee, 
S. J. Harrop, N. Mudie, S. Panjikar, J. R. Price, A. Riboldi-
Tunnicliffe, R. Williamson and T. Caradoc-Davies, MX1: a 
bending-magnet crystallography beamline serving both chemical 
and macromolecular crystallography communities at the 
Australian Synchrotron, J. Synchrotron Rad. (2015). 22, 187-190.
;
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8939
_reflns_number_total             14436
_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       'AS QEGUI'
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         14436
_refine_ls_number_restraints     263
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.1136
_refine_ls_restrained_S_all      1.293
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3302
_refine_ls_wR_factor_ref         0.3554
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H,H,H) groups
2. Restrained distances
 Mn3-C110
 1.84 with sigma of 0.02
 C110-O111
 1.12 with sigma of 0.02
 Mn3-C112
 1.84 with sigma of 0.02
 Mn3-Br2
 2.6 with sigma of 0.02
 C112-O113
 1.12 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C110 \\sim O111: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O2 \\sim C3 \\sim C7 \\sim C8 \\sim C9: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O1 \\sim C2 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C112 \\sim O113: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C110) \\sim Ueq, Uanis(O111) \\sim Ueq, Uanis(C112) \\sim Ueq,
Uanis(O113) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C2) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C110, O111
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C71, C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C3, C7, C8, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C2, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C112, O113
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C23B)=Sof(H23B)=Sof(C25B)=Sof(H25B)=Sof(C22B)=Sof(H22B)=Sof(C26B)=
 Sof(H26B)=1-FVAR(1)
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=FVAR(1)
 Fixed Sof: Br1(0.2) Br3(0.1) Mn3(0.35) C110(0.3) O111(0.3) C112(0.35)
 O113(0.35) Br2(0.05) O1(0.35) C2(0.35) C4(0.35) C5(0.35) C6(0.35) H2(0.35)
 H1(0.35) H4A(0.35) H4B(0.35) H5A(0.35) H5B(0.35) H6A(0.35) H6B(0.35)
6.a Free rotating group:
 O2(C3,C7,C8,C9,H3A,H3B,H7A,H7B,H8A,H8B,H9A,H9B), O1(C2,C4,C5,C6,H2,H1,H4A,H4B,
 H5A,H5B,H6A,H6B)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C50(H50A,H50B)
6.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C25(H25), C26(H26), C42(H42), C43(H43), C45(H45),
 C46(H46), C72(H72), C73(H73), C75(H75), C76(H76), C23B(H23B), C25B(H25B),
 C22B(H22B), C26B(H26B)
6.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C)
;
_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
Br1 Br 0.1598(3) -0.250000 0.6109(4) 0.1317(12) Uani 0.4 2 d S T P C .
Mn1 Mn 0.79428(5) 0.06999(2) 0.90828(4) 0.0439(2) Uani 1 1 d . . . . .
C1 C 0.7160(3) 0.15276(15) 0.7796(3) 0.0509(10) Uani 1 1 d . . . . .
H1A H 0.698036 0.179378 0.746764 0.061 Uiso 1 1 calc R U . . .
H1B H 0.775737 0.157153 0.833272 0.061 Uiso 1 1 calc R U . . .
Mn2 Mn 1.000000 0.000000 1.000000 0.0465(3) Uani 1 2 d S . P . .
Br3 Br 0.6648(9) 0.250000 0.6714(5) 0.143(3) Uani 0.2 2 d S T P . .
Mn3 Mn 0.2717(2) -0.250000 0.7902(3) 0.1191(10) Uani 0.7 2 d DS T P . .
N11 N 0.8010(3) 0.08960(12) 0.7373(2) 0.0504(8) Uani 1 1 d . . . . .
N12 N 0.7513(3) 0.12486(12) 0.7033(2) 0.0493(8) Uani 1 1 d . . . . .
C13 C 0.7448(4) 0.12751(17) 0.5987(3) 0.0571(11) Uani 1 1 d . . . . .
C14 C 0.7952(4) 0.09206(16) 0.5638(3) 0.0553(11) Uani 1 1 d . . . . .
C15 C 0.8280(4) 0.07045(15) 0.6530(3) 0.0554(11) Uani 1 1 d . . . . .
C16 C 0.6935(6) 0.1615(2) 0.5411(4) 0.089(2) Uani 1 1 d . . . . .
H16A H 0.620075 0.165709 0.563390 0.133 Uiso 1 1 calc R U . . .
H16B H 0.689524 0.155263 0.467222 0.133 Uiso 1 1 calc R U . . .
H16C H 0.736562 0.186301 0.554223 0.133 Uiso 1 1 calc R U . . .
C17 C 0.8862(5) 0.03010(18) 0.6609(3) 0.0693(14) Uani 1 1 d . . . . .
H17A H 0.938269 0.028432 0.607463 0.104 Uiso 1 1 calc R U . . .
H17B H 0.833299 0.007901 0.651489 0.104 Uiso 1 1 calc R U . . .
H17C H 0.924921 0.027709 0.729070 0.104 Uiso 1 1 calc R U . . .
C21 C 0.8081(4) 0.08142(17) 0.4545(3) 0.0577(12) Uani 1 1 d . . . . .
C22 C 0.9074(5) 0.0656(2) 0.4241(4) 0.0573(17) Uani 0.737(7) 1 d . . P A 1
H22 H 0.966734 0.061815 0.473750 0.069 Uiso 0.737(7) 1 calc R U P A 1
C23 C 0.9179(5) 0.0556(2) 0.3225(4) 0.0550(16) Uani 0.737(7) 1 d . . P A 1
H23 H 0.984886 0.045203 0.301887 0.066 Uiso 0.737(7) 1 calc R U P A 1
C24 C 0.8281(4) 0.06099(16) 0.2474(3) 0.0542(11) Uani 1 1 d . . . . .
C25 C 0.7328(5) 0.0742(3) 0.2794(4) 0.069(2) Uani 0.737(7) 1 d . . P A 1
H25 H 0.670927 0.075897 0.231847 0.083 Uiso 0.737(7) 1 calc R U P A 1
C26 C 0.7244(5) 0.0855(3) 0.3839(4) 0.070(2) Uani 0.737(7) 1 d . . P A 1
H26 H 0.657730 0.096311 0.404438 0.084 Uiso 0.737(7) 1 calc R U P A 1
C27 C 0.8431(3) 0.05137(15) 0.1366(3) 0.0501(10) Uani 1 1 d . . . . .
O28 O 0.9138(3) 0.02573(13) 0.1191(2) 0.0754(11) Uani 1 1 d . . . . .
O29 O 0.7837(3) 0.06933(13) 0.0691(2) 0.0689(10) Uani 1 1 d . . . . .
N31 N 0.6358(3) 0.10357(12) 0.8887(2) 0.0493(8) Uani 1 1 d . . . . .
N32 N 0.6216(3) 0.13709(12) 0.8272(3) 0.0474(8) Uani 1 1 d . . . . .
C33 C 0.5137(3) 0.14604(16) 0.8111(3) 0.0552(10) Uani 1 1 d . . . . .
C34 C 0.4574(4) 0.11721(16) 0.8634(4) 0.0572(11) Uani 1 1 d . . . . .
C35 C 0.5375(3) 0.09155(16) 0.9104(4) 0.0556(11) Uani 1 1 d . . . . .
C36 C 0.4759(5) 0.1816(3) 0.7442(5) 0.094(2) Uani 1 1 d . . . . .
H36A H 0.501695 0.207110 0.776574 0.141 Uiso 1 1 calc R U . . .
H36B H 0.396328 0.181792 0.736318 0.141 Uiso 1 1 calc R U . . .
H36C H 0.504984 0.178966 0.676224 0.141 Uiso 1 1 calc R U . . .
C37 C 0.5239(5) 0.0543(2) 0.9792(5) 0.0765(16) Uani 1 1 d . . . . .
H37A H 0.508259 0.030197 0.935978 0.115 Uiso 1 1 calc R U . . .
H37B H 0.463715 0.058962 1.023167 0.115 Uiso 1 1 calc R U . . .
H37C H 0.590989 0.049774 1.022472 0.115 Uiso 1 1 calc R U . . .
C41 C 0.3384(4) 0.11299(18) 0.8695(4) 0.0625(12) Uani 1 1 d . . . . .
C42 C 0.2732(4) 0.1453(2) 0.8961(6) 0.0849(19) Uani 1 1 d . . . . .
H42 H 0.304079 0.171542 0.907634 0.102 Uiso 1 1 calc R U . . .
C43 C 0.1622(4) 0.13923(19) 0.9059(6) 0.0781(16) Uani 1 1 d . . . . .
H43 H 0.117847 0.161652 0.922493 0.094 Uiso 1 1 calc R U . . .
C44 C 0.1165(4) 0.10108(17) 0.8918(4) 0.0620(12) Uani 1 1 d . . . . .
C45 C 0.1813(4) 0.06922(17) 0.8613(4) 0.0610(12) Uani 1 1 d . . . . .
H45 H 0.149978 0.043089 0.848588 0.073 Uiso 1 1 calc R U . . .
C46 C 0.2907(4) 0.07490(18) 0.8492(4) 0.0663(13) Uani 1 1 d . . . . .
H46 H 0.333480 0.052906 0.827025 0.080 Uiso 1 1 calc R U . . .
C47 C 0.0000(3) 0.09394(17) 0.9070(3) 0.0541(11) Uani 1 1 d . . . . .
O48 O -0.0330(2) 0.05636(11) 0.9067(2) 0.0529(7) Uani 1 1 d . . . . .
O49 O -0.0633(3) 0.12224(11) 0.9196(3) 0.0607(8) Uani 1 1 d . . . . .
C50 C 0.4248(9) -0.250000 0.5958(6) 0.085(3) Uani 1 2 d S T P . .
H50A H 0.472063 -0.249999 0.537213 0.102 Uiso 1 2 calc R U P . .
H50B H 0.348123 -0.250000 0.567957 0.102 Uiso 1 2 calc R U P . .
N61 N 0.3846(5) -0.20724(18) 0.7440(5) 0.0918(16) Uani 1 1 d . . . . .
N62 N 0.4467(5) -0.21458(15) 0.6599(5) 0.0887(17) Uani 1 1 d . . . . .
C63 C 0.5234(6) -0.18566(17) 0.6583(5) 0.0781(17) Uani 1 1 d . . . . .
C64 C 0.5132(6) -0.15934(19) 0.7345(5) 0.0844(19) Uani 1 1 d . . . . .
C65 C 0.4241(6) -0.1747(2) 0.7849(6) 0.0904(19) Uani 1 1 d . . . . .
C66 C 0.6130(8) -0.1872(2) 0.5754(5) 0.106(2) Uani 1 1 d . . . . .
H66A H 0.622243 -0.215365 0.552612 0.158 Uiso 1 1 calc R U . . .
H66B H 0.682221 -0.176918 0.606778 0.158 Uiso 1 1 calc R U . . .
H66C H 0.589658 -0.170129 0.516036 0.158 Uiso 1 1 calc R U . . .
C67 C 0.3826(8) -0.1544(3) 0.8814(8) 0.130(3) Uani 1 1 d . . . . .
H67A H 0.303039 -0.154403 0.876272 0.194 Uiso 1 1 calc R U . . .
H67B H 0.409213 -0.126290 0.886527 0.194 Uiso 1 1 calc R U . . .
H67C H 0.409150 -0.169686 0.942902 0.194 Uiso 1 1 calc R U . . .
C71 C 0.5878(6) -0.12384(19) 0.7615(5) 0.090(2) Uani 1 1 d . U . B 1
C72 C 0.6884(11) -0.1279(3) 0.8091(12) 0.205(7) Uani 1 1 d . U . B 1
H72 H 0.719630 -0.154282 0.816796 0.246 Uiso 1 1 calc R U . B 1
C73 C 0.7487(10) -0.0930(2) 0.8481(11) 0.176(6) Uani 1 1 d . U . B 1
H73 H 0.814997 -0.096834 0.888549 0.211 Uiso 1 1 calc R U . B 1
C74 C 0.7141(4) -0.05717(16) 0.8290(4) 0.0598(11) Uani 1 1 d . U . B 1
C75 C 0.6226(6) -0.0533(2) 0.7683(5) 0.089(2) Uani 1 1 d . U . B 1
H75 H 0.595556 -0.026811 0.752158 0.106 Uiso 1 1 calc R U . B 1
C76 C 0.5662(6) -0.0869(2) 0.7284(6) 0.103(3) Uani 1 1 d . U . B 1
H76 H 0.510274 -0.082970 0.675438 0.124 Uiso 1 1 calc R U . B 1
C77 C 0.7731(4) -0.02080(15) 0.8762(3) 0.0529(10) Uani 1 1 d . . . . .
O78 O 0.8617(3) -0.02721(12) 0.9238(3) 0.0793(12) Uani 1 1 d . . . . .
O79 O 0.7287(3) 0.01330(11) 0.8612(2) 0.0588(8) Uani 1 1 d . . . . .
C110 C 0.323(2) -0.250000 0.9263(11) 0.136(8) Uani 0.6 2 d DS TU P C 1
O111 O 0.3188(14) -0.250000 1.0116(11) 0.099(5) Uani 0.6 2 d DS TU P C 1
C112 C 0.174(3) -0.2114(9) 0.831(4) 0.129(10) Uani 0.35 1 d D U P C 1
O113 O 0.1220(16) -0.1877(7) 0.864(2) 0.149(8) Uani 0.35 1 d D U P C 1
C23B C 0.8212(18) 0.1045(6) 0.2758(13) 0.063(5) Uani 0.263(7) 1 d . . P A 2
H23B H 0.821107 0.125559 0.225694 0.076 Uiso 0.263(7) 1 calc R U P A 2
C25B C 0.8061(19) 0.0329(6) 0.3124(15) 0.069(6) Uani 0.263(7) 1 d . . P A 2
H25B H 0.798328 0.005565 0.289068 0.083 Uiso 0.263(7) 1 calc R U P A 2
C22B C 0.8148(16) 0.1130(7) 0.3820(15) 0.067(5) Uani 0.263(7) 1 d . . P A 2
H22B H 0.815118 0.140515 0.404707 0.080 Uiso 0.263(7) 1 calc R U P A 2
C26B C 0.7933(16) 0.0417(7) 0.4176(14) 0.066(5) Uani 0.263(7) 1 d . . P A 2
H26B H 0.774657 0.020572 0.463051 0.079 Uiso 0.263(7) 1 calc R U P A 2
Br2 Br 0.388(2) -0.250000 0.9829(14) 0.138(7) Uani 0.1 2 d DS T P C 2
O2 O 0.4736(4) -0.0497(2) 0.3765(5) 0.160(3) Uani 1 1 d G U . D -1
C3 C 0.5124(6) -0.0846(2) 0.4348(6) 0.128(3) Uani 1 1 d G U . D -1
C7 C 0.6366(6) -0.0812(2) 0.4445(7) 0.154(4) Uani 1 1 d G U . D -1
C8 C 0.6531(5) -0.0347(3) 0.4439(7) 0.154(4) Uani 1 1 d G U . D -1
C9 C 0.5600(5) -0.02083(17) 0.3676(6) 0.118(3) Uani 1 1 d G U . D -1
H3A H 0.478585 -0.083906 0.510939 0.176 Uiso 1 1 d G U . D -1
H3B H 0.482883 -0.112186 0.394330 0.176 Uiso 1 1 d G U . D -1
H7A H 0.673004 -0.095989 0.514002 0.176 Uiso 1 1 d G U . D -1
H7B H 0.671526 -0.095059 0.377392 0.176 Uiso 1 1 d G U . D -1
H8A H 0.642982 -0.022048 0.520821 0.176 Uiso 1 1 d G U . D -1
H8B H 0.732963 -0.025460 0.420472 0.176 Uiso 1 1 d G U . D -1
H9A H 0.584795 -0.021058 0.287860 0.176 Uiso 1 1 d G U . D -1
H9B H 0.529337 0.009623 0.384269 0.176 Uiso 1 1 d G U . D -1
O1 O 0.150(3) -0.2038(9) 0.814(2) 0.180(11) Uani 0.35 1 d G U P C -1
C2 C 0.125(3) -0.1799(10) 0.723(2) 0.198(12) Uani 0.35 1 d G U P C -1
C4 C 0.009(3) -0.1641(11) 0.7308(19) 0.214(12) Uani 0.35 1 d G U P C -1
C5 C 0.003(3) -0.1603(10) 0.848(2) 0.192(12) Uani 0.35 1 d G U P C -1
C6 C 0.070(3) -0.1972(10) 0.8875(19) 0.205(13) Uani 0.35 1 d G U P C -1
H2 H 0.183405 -0.154640 0.721029 0.308 Uiso 0.35 1 d G U P C -1
H1 H 0.134195 -0.199377 0.655698 0.308 Uiso 0.35 1 d G U P C -1
H4A H -0.006022 -0.135217 0.689594 0.308 Uiso 0.35 1 d G U P C -1
H4B H -0.050317 -0.186487 0.699192 0.308 Uiso 0.35 1 d G U P C -1
H5A H 0.040758 -0.131833 0.876226 0.308 Uiso 0.35 1 d G U P C -1
H5B H -0.080724 -0.160872 0.872455 0.308 Uiso 0.35 1 d G U P C -1
H6A H 0.018960 -0.224653 0.890977 0.308 Uiso 0.35 1 d G U P C -1
H6B H 0.111369 -0.192336 0.963738 0.308 Uiso 0.35 1 d G U P C -1


_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
Br1 Mn3 2.626(6) . ?
Br1 H1 1.7942 . ?
Mn1 N11 2.320(3) . ?
Mn1 O29 2.104(3) 1_556 ?
Mn1 N31 2.244(4) . ?
Mn1 O48 2.180(3) 1_655 ?
Mn1 O49 2.452(4) 1_655 ?
Mn1 O79 2.101(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N12 1.438(6) . ?
C1 N32 1.450(5) . ?
Mn2 O28 2.113(3) 3_756 ?
Mn2 O28 2.113(3) 1_556 ?
Mn2 O48 2.232(3) 1_655 ?
Mn2 O48 2.232(3) 3_657 ?
Mn2 O78 2.112(3) . ?
Mn2 O78 2.112(3) 3_757 ?
Mn3 N61 2.093(7) 4 ?
Mn3 N61 2.093(7) . ?
Mn3 C110 1.835(14) . ?
Mn3 C112 1.853(17) . ?
Mn3 C112 1.853(17) 4 ?
Mn3 Br2 2.798(14) . ?
Mn3 O1 2.17(2) . ?
N11 N12 1.368(5) . ?
N11 C15 1.325(6) . ?
N12 C13 1.359(5) . ?
C13 C14 1.408(7) . ?
C13 C16 1.461(7) . ?
C14 C15 1.394(6) . ?
C14 C21 1.483(5) . ?
C15 C17 1.505(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.412(8) . ?
C21 C26 1.340(7) . ?
C21 C22B 1.40(2) . ?
C21 C26B 1.39(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.437(7) . ?
C24 C25 1.347(8) . ?
C24 C27 1.498(6) . ?
C24 C23B 1.48(2) . ?
C24 C25B 1.29(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.420(8) . ?
C26 H26 0.9500 . ?
C27 O28 1.244(6) . ?
C27 O29 1.251(5) . ?
N31 N32 1.363(5) . ?
N31 C35 1.325(5) . ?
N32 C33 1.366(5) . ?
C33 C34 1.380(7) . ?
C33 C36 1.509(7) . ?
C34 C35 1.406(6) . ?
C34 C41 1.483(6) . ?
C35 C37 1.531(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C42 1.387(8) . ?
C41 C46 1.398(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(8) . ?
C44 C45 1.391(7) . ?
C44 C47 1.483(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(7) . ?
C46 H46 0.9500 . ?
C47 O48 1.297(6) . ?
C47 O49 1.231(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 N62 1.444(7) . ?
C50 N62 1.445(7) 4 ?
N61 N62 1.399(9) . ?
N61 C65 1.274(9) . ?
N62 C63 1.341(8) . ?
C63 C64 1.326(9) . ?
C63 C66 1.596(11) . ?
C64 C65 1.411(11) . ?
C64 C71 1.510(9) . ?
C65 C67 1.538(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C72 1.355(11) . ?
C71 C76 1.306(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.438(12) . ?
C73 H73 0.9500 . ?
C73 C74 1.269(9) . ?
C74 C75 1.339(7) . ?
C74 C77 1.506(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.383(9) . ?
C76 H76 0.9500 . ?
C77 O78 1.237(5) . ?
C77 O79 1.255(6) . ?
C110 O111 1.113(15) . ?
C112 O113 1.109(17) . ?
C112 C2 1.82(7) . ?
C112 C6 1.59(4) . ?
O113 O1 0.92(3) . ?
O113 C2 1.85(4) . ?
O113 C5 1.73(4) . ?
O113 C6 0.80(4) . ?
C23B H23B 0.9500 . ?
C23B C22B 1.42(3) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.42(3) . ?
C22B H22B 0.9500 . ?
C26B H26B 0.9500 . ?
O2 C3 1.4374 . ?
O2 C9 1.4363 . ?
C3 C7 1.5342 . ?
C3 H3A 1.1002 . ?
C3 H3B 1.0949 . ?
C7 C8 1.5381 . ?
C7 H7A 1.0951 . ?
C7 H7B 1.0973 . ?
C8 C9 1.5344 . ?
C8 H8A 1.0964 . ?
C8 H8B 1.0944 . ?
C9 H9A 1.1000 . ?
C9 H9B 1.0948 . ?
O1 C2 1.4374 . ?
O1 C6 1.4375 . ?
C2 C4 1.5341 . ?
C2 H2 1.0999 . ?
C2 H1 1.0961 . ?
C4 C5 1.5374 . ?
C4 H4A 1.0968 . ?
C4 H4B 1.0961 . ?
C5 C6 1.5347 . ?
C5 H5A 1.0954 . ?
C5 H5B 1.0959 . ?
C6 H6A 1.0992 . ?
C6 H6B 1.0961 . ?

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
Mn3 Br1 H1 78.8 . . ?
N11 Mn1 O49 77.95(13) . 1_655 ?
O29 Mn1 N11 164.43(15) 1_556 . ?
O29 Mn1 N31 90.29(13) 1_556 . ?
O29 Mn1 O48 97.73(13) 1_556 1_655 ?
O29 Mn1 O49 92.31(14) 1_556 1_655 ?
N31 Mn1 N11 81.00(12) . . ?
N31 Mn1 O49 106.26(13) . 1_655 ?
O48 Mn1 N11 87.04(12) 1_655 . ?
O48 Mn1 N31 160.91(14) 1_655 . ?
O48 Mn1 O49 56.35(12) 1_655 1_655 ?
O79 Mn1 N11 90.27(14) . . ?
O79 Mn1 O29 103.38(15) . 1_556 ?
O79 Mn1 N31 94.90(14) . . ?
O79 Mn1 O48 100.01(13) . 1_655 ?
O79 Mn1 O49 153.61(13) . 1_655 ?
H1A C1 H1B 108.0 . . ?
N12 C1 H1A 109.4 . . ?
N12 C1 H1B 109.4 . . ?
N12 C1 N32 111.0(4) . . ?
N32 C1 H1A 109.4 . . ?
N32 C1 H1B 109.4 . . ?
O28 Mn2 O28 180.0 1_556 3_756 ?
O28 Mn2 O48 90.83(13) 3_756 1_655 ?
O28 Mn2 O48 89.17(13) 3_756 3_657 ?
O28 Mn2 O48 90.83(13) 1_556 3_657 ?
O28 Mn2 O48 89.17(13) 1_556 1_655 ?
O48 Mn2 O48 180.00(10) 1_655 3_657 ?
O78 Mn2 O28 85.36(18) . 3_756 ?
O78 Mn2 O28 85.36(18) 3_757 1_556 ?
O78 Mn2 O28 94.64(18) 3_757 3_756 ?
O78 Mn2 O28 94.64(18) . 1_556 ?
O78 Mn2 O48 89.06(14) 3_757 3_657 ?
O78 Mn2 O48 90.94(14) . 3_657 ?
O78 Mn2 O48 90.94(14) 3_757 1_655 ?
O78 Mn2 O48 89.06(14) . 1_655 ?
O78 Mn2 O78 180.0(2) 3_757 . ?
Br1 Mn3 Br2 179.1(6) . . ?
N61 Mn3 Br1 93.8(2) . . ?
N61 Mn3 Br1 93.8(2) 4 . ?
N61 Mn3 N61 84.1(3) . 4 ?
N61 Mn3 Br2 86.9(5) 4 . ?
N61 Mn3 Br2 86.9(5) . . ?
N61 Mn3 O1 171.7(9) 4 . ?
N61 Mn3 O1 93.1(10) . . ?
C110 Mn3 Br1 168.3(9) . . ?
C110 Mn3 N61 94.9(7) . 4 ?
C110 Mn3 N61 94.9(7) . . ?
C110 Mn3 C112 84.7(18) . . ?
C110 Mn3 C112 84.7(18) . 4 ?
C110 Mn3 O1 93.1(11) . . ?
C112 Mn3 Br1 86.7(16) 4 . ?
C112 Mn3 Br1 86.7(16) . . ?
C112 Mn3 N61 94.9(11) . . ?
C112 Mn3 N61 178.9(12) 4 . ?
C112 Mn3 N61 178.9(12) . 4 ?
C112 Mn3 N61 94.9(11) 4 4 ?
C112 Mn3 C112 86(2) 4 . ?
C112 Mn3 O1 8(2) . . ?
C112 Mn3 O1 87.9(9) 4 . ?
O1 Mn3 Br1 78.6(8) . . ?
N12 N11 Mn1 119.9(2) . . ?
C15 N11 Mn1 133.5(3) . . ?
C15 N11 N12 105.4(3) . . ?
N11 N12 C1 117.7(3) . . ?
C13 N12 C1 130.5(4) . . ?
C13 N12 N11 111.8(4) . . ?
N12 C13 C14 105.8(4) . . ?
N12 C13 C16 123.7(4) . . ?
C14 C13 C16 130.6(4) . . ?
C13 C14 C21 125.5(4) . . ?
C15 C14 C13 105.2(4) . . ?
C15 C14 C21 129.3(5) . . ?
N11 C15 C14 111.8(4) . . ?
N11 C15 C17 120.4(4) . . ?
C14 C15 C17 127.9(4) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C14 120.4(4) . . ?
C26 C21 C14 120.2(4) . . ?
C26 C21 C22 119.3(4) . . ?
C22B C21 C14 119.0(9) . . ?
C26B C21 C14 121.9(9) . . ?
C26B C21 C22B 118.0(11) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C27 119.2(4) . . ?
C25 C24 C23 118.6(4) . . ?
C25 C24 C27 122.2(4) . . ?
C23B C24 C27 117.2(8) . . ?
C25B C24 C27 121.7(10) . . ?
C25B C24 C23B 120.4(12) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 121.7(5) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
O28 C27 C24 116.9(4) . . ?
O28 C27 O29 125.2(4) . . ?
O29 C27 C24 118.0(4) . . ?
C27 O28 Mn2 142.9(3) . 1_554 ?
C27 O29 Mn1 128.9(3) . 1_554 ?
N32 N31 Mn1 122.6(2) . . ?
C35 N31 Mn1 129.3(3) . . ?
C35 N31 N32 106.3(3) . . ?
N31 N32 C1 117.4(3) . . ?
N31 N32 C33 110.4(3) . . ?
C33 N32 C1 131.5(4) . . ?
N32 C33 C34 107.2(4) . . ?
N32 C33 C36 120.9(4) . . ?
C34 C33 C36 131.8(4) . . ?
C33 C34 C35 105.1(4) . . ?
C33 C34 C41 128.6(4) . . ?
C35 C34 C41 126.2(4) . . ?
N31 C35 C34 110.9(4) . . ?
N31 C35 C37 120.0(4) . . ?
C34 C35 C37 129.0(4) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C34 122.4(5) . . ?
C42 C41 C46 119.0(4) . . ?
C46 C41 C34 118.6(5) . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(6) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.7(5) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C45 118.7(4) . . ?
C43 C44 C47 121.1(5) . . ?
C45 C44 C47 120.1(5) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(5) . . ?
C46 C45 H45 119.4 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0(5) . . ?
C45 C46 H46 120.0 . . ?
O48 C47 C44 117.1(4) . . ?
O49 C47 C44 121.9(5) . . ?
O49 C47 O48 121.0(4) . . ?
Mn1 O48 Mn2 107.85(14) 1_455 1_455 ?
C47 O48 Mn1 96.4(3) . 1_455 ?
C47 O48 Mn2 137.6(3) . 1_455 ?
C47 O49 Mn1 85.7(3) . 1_455 ?
H50A C50 H50B 108.6 . . ?
N62 C50 H50A 110.3 . . ?
N62 C50 H50A 110.3 4 . ?
N62 C50 H50B 110.3 4 . ?
N62 C50 H50B 110.3 . . ?
N62 C50 N62 107.0(6) . 4 ?
N62 N61 Mn3 121.3(4) . . ?
C65 N61 Mn3 133.3(6) . . ?
C65 N61 N62 104.7(7) . . ?
N61 N62 C50 119.9(7) . . ?
C63 N62 C50 131.6(8) . . ?
C63 N62 N61 108.5(5) . . ?
N62 C63 C66 120.8(6) . . ?
C64 C63 N62 110.1(7) . . ?
C64 C63 C66 129.0(6) . . ?
C63 C64 C65 103.4(6) . . ?
C63 C64 C71 126.0(8) . . ?
C65 C64 C71 130.5(7) . . ?
N61 C65 C64 113.3(7) . . ?
N61 C65 C67 124.2(8) . . ?
C64 C65 C67 122.6(7) . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C71 C64 123.7(6) . . ?
C76 C71 C64 122.1(6) . . ?
C76 C71 C72 113.6(7) . . ?
C71 C72 H72 119.4 . . ?
C71 C72 C73 121.3(8) . . ?
C73 C72 H72 119.4 . . ?
C72 C73 H73 119.7 . . ?
C74 C73 C72 120.5(7) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 C75 117.5(6) . . ?
C73 C74 C77 120.5(5) . . ?
C75 C74 C77 122.1(5) . . ?
C74 C75 H75 119.0 . . ?
C74 C75 C76 121.9(6) . . ?
C76 C75 H75 119.0 . . ?
C71 C76 C75 121.9(5) . . ?
C71 C76 H76 119.1 . . ?
C75 C76 H76 119.1 . . ?
O78 C77 C74 117.1(5) . . ?
O78 C77 O79 126.2(4) . . ?
O79 C77 C74 116.7(4) . . ?
C77 O78 Mn2 145.2(4) . . ?
C77 O79 Mn1 126.0(3) . . ?
O111 C110 Mn3 158(3) . . ?
O113 C112 Mn3 173(4) . . ?
O113 C112 C2 74(3) . . ?
O113 C112 C6 27.6(18) . . ?
C2 C112 Mn3 111(2) . . ?
C6 C112 Mn3 154(3) . . ?
C6 C112 C2 87(2) . . ?
C112 O113 C2 71(3) . . ?
C112 O113 C5 146(4) . . ?
O1 O113 C112 22(4) . . ?
O1 O113 C2 49.5(19) . . ?
O1 O113 C5 125(4) . . ?
C5 O113 C2 83.4(18) . . ?
C6 O113 C112 112(4) . . ?
C6 O113 O1 114(5) . . ?
C6 O113 C2 120(4) . . ?
C6 O113 C5 63(2) . . ?
C24 C23B H23B 121.9 . . ?
C22B C23B C24 116.3(15) . . ?
C22B C23B H23B 121.9 . . ?
C24 C25B H25B 119.0 . . ?
C24 C25B C26B 122.0(17) . . ?
C26B C25B H25B 119.0 . . ?
C21 C22B C23B 121.2(17) . . ?
C21 C22B H22B 119.4 . . ?
C23B C22B H22B 119.4 . . ?
C21 C26B C25B 120.1(17) . . ?
C21 C26B H26B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C9 O2 C3 110.2 . . ?
O2 C3 C7 106.2 . . ?
O2 C3 H3A 108.9 . . ?
O2 C3 H3B 108.4 . . ?
C7 C3 H3A 111.3 . . ?
C7 C3 H3B 113.5 . . ?
H3A C3 H3B 108.4 . . ?
C3 C7 C8 101.8 . . ?
C3 C7 H7A 112.7 . . ?
C3 C7 H7B 110.4 . . ?
C8 C7 H7A 113.4 . . ?
C8 C7 H7B 110.4 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8B 113.4 . . ?
C9 C8 C7 101.7 . . ?
C9 C8 H8A 110.5 . . ?
C9 C8 H8B 112.8 . . ?
H8A C8 H8B 108.1 . . ?
O2 C9 C8 106.3 . . ?
O2 C9 H9A 109.1 . . ?
O2 C9 H9B 108.4 . . ?
C8 C9 H9A 111.3 . . ?
C8 C9 H9B 113.3 . . ?
H9A C9 H9B 108.4 . . ?
O113 O1 Mn3 143(3) . . ?
O113 O1 C2 101(3) . . ?
O113 O1 C6 30(3) . . ?
C2 O1 Mn3 111.9(18) . . ?
C2 O1 C6 110.1 . . ?
C6 O1 Mn3 135.8(19) . . ?
C112 C2 O113 35.2(11) . . ?
C112 C2 H2 105.3 . . ?
C112 C2 H1 104.0 . . ?
O113 C2 H2 100.7 . . ?
O113 C2 H1 136.0 . . ?
O1 C2 C112 7.6(16) . . ?
O1 C2 O113 29.1(11) . . ?
O1 C2 C4 106.3 . . ?
O1 C2 H2 109.0 . . ?
O1 C2 H1 108.3 . . ?
C4 C2 C112 113.8(16) . . ?
C4 C2 O113 84.3(11) . . ?
C4 C2 H2 111.3 . . ?
C4 C2 H1 113.4 . . ?
H2 C2 H1 108.3 . . ?
C2 C4 C5 101.8 . . ?
C2 C4 H4A 112.7 . . ?
C2 C4 H4B 110.5 . . ?
C5 C4 H4A 113.3 . . ?
C5 C4 H4B 110.4 . . ?
H4A C4 H4B 108.0 . . ?
O113 C5 H5A 93.4 . . ?
O113 C5 H5B 139.9 . . ?
C4 C5 O113 88.5(12) . . ?
C4 C5 H5A 110.5 . . ?
C4 C5 H5B 113.4 . . ?
C6 C5 O113 27.4(14) . . ?
C6 C5 C4 101.7 . . ?
C6 C5 H5A 110.5 . . ?
C6 C5 H5B 112.6 . . ?
H5A C5 H5B 108.1 . . ?
C112 C6 H6A 105.0 . . ?
C112 C6 H6B 96.4 . . ?
O113 C6 C112 40(3) . . ?
O113 C6 O1 36(3) . . ?
O113 C6 C5 90(3) . . ?
O113 C6 H6A 144.4 . . ?
O113 C6 H6B 86.9 . . ?
O1 C6 C112 15(3) . . ?
O1 C6 C5 106.3 . . ?
O1 C6 H6A 109.0 . . ?
O1 C6 H6B 108.4 . . ?
C5 C6 C112 121(2) . . ?
C5 C6 H6A 111.4 . . ?
C5 C6 H6B 113.3 . . ?
H6A C6 H6B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 Mn3 C110 O111 0.00(3) . . . . ?
Br1 Mn3 C112 C2 -32(2) . . . . ?
Br1 Mn3 C112 C6 98(9) . . . . ?
Mn1 N11 N12 C1 12.8(5) . . . . ?
Mn1 N11 N12 C13 -167.9(3) . . . . ?
Mn1 N11 C15 C14 166.0(3) . . . . ?
Mn1 N11 C15 C17 -13.5(7) . . . . ?
Mn1 N31 N32 C1 -4.7(5) . . . . ?
Mn1 N31 N32 C33 166.7(3) . . . . ?
Mn1 N31 C35 C34 -165.2(3) . . . . ?
Mn1 N31 C35 C37 15.2(7) . . . . ?
C1 N12 C13 C14 178.2(4) . . . . ?
C1 N12 C13 C16 -2.1(8) . . . . ?
C1 N32 C33 C34 169.3(5) . . . . ?
C1 N32 C33 C36 -9.5(8) . . . . ?
Mn3 N61 N62 C50 7.3(7) . . . . ?
Mn3 N61 N62 C63 -170.1(4) . . . . ?
Mn3 N61 C65 C64 169.1(5) . . . . ?
Mn3 N61 C65 C67 -9.1(11) . . . . ?
Mn3 C112 C2 O113 -175(3) . . . . ?
Mn3 C112 C2 O1 152(18) . . . . ?
Mn3 C112 C2 C4 149.5(14) . . . . ?
Mn3 C112 C6 O113 166(10) . . . . ?
Mn3 C112 C6 O1 -130(15) . . . . ?
Mn3 C112 C6 C5 -150(7) . . . . ?
Mn3 O1 C2 C112 -24(15) . . . . ?
Mn3 O1 C2 O113 -164(4) . . . . ?
Mn3 O1 C2 C4 154(2) . . . . ?
Mn3 O1 C6 C112 25(7) . . . . ?
Mn3 O1 C6 O113 121(6) . . . . ?
Mn3 O1 C6 C5 -173(3) . . . . ?
N11 N12 C13 C14 -1.1(5) . . . . ?
N11 N12 C13 C16 178.7(5) . . . . ?
N12 C1 N32 N31 68.3(4) . . . . ?
N12 C1 N32 C33 -100.8(5) . . . . ?
N12 N11 C15 C14 -1.1(5) . . . . ?
N12 N11 C15 C17 179.4(4) . . . . ?
N12 C13 C14 C15 0.4(5) . . . . ?
N12 C13 C14 C21 -179.9(5) . . . . ?
C13 C14 C15 N11 0.5(6) . . . . ?
C13 C14 C15 C17 179.9(5) . . . . ?
C13 C14 C21 C22 136.7(6) . . . . ?
C13 C14 C21 C26 -45.4(9) . . . . ?
C13 C14 C21 C22B 28.4(12) . . . . ?
C13 C14 C21 C26B -139.3(11) . . . . ?
C14 C21 C22 C23 179.6(6) . . . . ?
C14 C21 C26 C25 -177.6(7) . . . . ?
C14 C21 C22B C23B -176.5(14) . . . . ?
C14 C21 C26B C25B 179.8(14) . . . . ?
C15 N11 N12 C1 -178.0(4) . . . . ?
C15 N11 N12 C13 1.3(5) . . . . ?
C15 C14 C21 C22 -43.6(9) . . . . ?
C15 C14 C21 C26 134.3(7) . . . . ?
C15 C14 C21 C22B -151.9(11) . . . . ?
C15 C14 C21 C26B 40.5(12) . . . . ?
C16 C13 C14 C15 -179.3(6) . . . . ?
C16 C13 C14 C21 0.4(9) . . . . ?
C21 C14 C15 N11 -179.3(5) . . . . ?
C21 C14 C15 C17 0.2(9) . . . . ?
C21 C22 C23 C24 -0.5(10) . . . . ?
C22 C21 C26 C25 0.3(12) . . . . ?
C22 C23 C24 C25 -2.8(10) . . . . ?
C22 C23 C24 C27 177.8(6) . . . . ?
C23 C24 C25 C26 4.9(11) . . . . ?
C23 C24 C27 O28 26.5(7) . . . . ?
C23 C24 C27 O29 -154.0(5) . . . . ?
C24 C25 C26 C21 -3.7(13) . . . . ?
C24 C27 O28 Mn2 -169.9(5) . . . 1_554 ?
C24 C27 O29 Mn1 170.9(3) . . . 1_554 ?
C24 C23B C22B C21 -4(3) . . . . ?
C24 C25B C26B C21 -2(3) . . . . ?
C25 C24 C27 O28 -152.9(6) . . . . ?
C25 C24 C27 O29 26.7(8) . . . . ?
C26 C21 C22 C23 1.8(10) . . . . ?
C27 C24 C25 C26 -175.8(7) . . . . ?
C27 C24 C23B C22B -175.7(13) . . . . ?
C27 C24 C25B C26B 179.1(15) . . . . ?
O28 C27 O29 Mn1 -9.6(8) . . . 1_554 ?
O29 C27 O28 Mn2 10.6(10) . . . 1_554 ?
N31 N32 C33 C34 -0.4(5) . . . . ?
N31 N32 C33 C36 -179.2(5) . . . . ?
N32 C1 N12 N11 -72.6(5) . . . . ?
N32 C1 N12 C13 108.2(5) . . . . ?
N32 N31 C35 C34 -0.2(5) . . . . ?
N32 N31 C35 C37 -179.8(5) . . . . ?
N32 C33 C34 C35 0.3(5) . . . . ?
N32 C33 C34 C41 -179.1(5) . . . . ?
C33 C34 C35 N31 -0.1(6) . . . . ?
C33 C34 C35 C37 179.5(6) . . . . ?
C33 C34 C41 C42 -51.1(8) . . . . ?
C33 C34 C41 C46 129.9(6) . . . . ?
C34 C41 C42 C43 -176.7(6) . . . . ?
C34 C41 C46 C45 175.4(5) . . . . ?
C35 N31 N32 C1 -171.0(4) . . . . ?
C35 N31 N32 C33 0.3(5) . . . . ?
C35 C34 C41 C42 129.6(7) . . . . ?
C35 C34 C41 C46 -49.4(8) . . . . ?
C36 C33 C34 C35 178.9(6) . . . . ?
C36 C33 C34 C41 -0.5(10) . . . . ?
C41 C34 C35 N31 179.4(5) . . . . ?
C41 C34 C35 C37 -1.1(9) . . . . ?
C41 C42 C43 C44 1.5(11) . . . . ?
C42 C41 C46 C45 -3.6(9) . . . . ?
C42 C43 C44 C45 -4.0(10) . . . . ?
C42 C43 C44 C47 177.0(6) . . . . ?
C43 C44 C45 C46 2.6(8) . . . . ?
C43 C44 C47 O48 -170.5(5) . . . . ?
C43 C44 C47 O49 9.5(8) . . . . ?
C44 C45 C46 C41 1.2(8) . . . . ?
C44 C47 O48 Mn1 -171.9(3) . . . 1_455 ?
C44 C47 O48 Mn2 62.6(6) . . . 1_455 ?
C44 C47 O49 Mn1 172.8(4) . . . 1_455 ?
C45 C44 C47 O48 10.6(7) . . . . ?
C45 C44 C47 O49 -169.5(5) . . . . ?
C46 C41 C42 C43 2.3(10) . . . . ?
C47 C44 C45 C46 -178.4(5) . . . . ?
O48 C47 O49 Mn1 -7.3(4) . . . 1_455 ?
O49 C47 O48 Mn1 8.2(4) . . . 1_455 ?
O49 C47 O48 Mn2 -117.3(4) . . . 1_455 ?
C50 N62 C63 C64 -178.5(6) . . . . ?
C50 N62 C63 C66 -1.0(9) . . . . ?
N61 Mn3 C110 O111 137.75(19) . . . . ?
N61 Mn3 C110 O111 -137.75(18) 4 . . . ?
N61 Mn3 C112 C2 62(2) . . . . ?
N61 Mn3 C112 C6 -168(9) . . . . ?
N61 N62 C63 C64 -1.7(7) . . . . ?
N61 N62 C63 C66 175.9(5) . . . . ?
N62 C50 N62 N61 -63.6(10) 4 . . . ?
N62 C50 N62 C63 113.0(8) 4 . . . ?
N62 N61 C65 C64 -1.4(7) . . . . ?
N62 N61 C65 C67 -179.6(7) . . . . ?
N62 C63 C64 C65 0.8(7) . . . . ?
N62 C63 C64 C71 176.6(5) . . . . ?
C63 C64 C65 N61 0.5(8) . . . . ?
C63 C64 C65 C67 178.6(7) . . . . ?
C63 C64 C71 C72 -74.5(14) . . . . ?
C63 C64 C71 C76 96.1(10) . . . . ?
C64 C71 C72 C73 -169.7(13) . . . . ?
C64 C71 C76 C75 167.5(8) . . . . ?
C65 N61 N62 C50 179.2(6) . . . . ?
C65 N61 N62 C63 1.9(7) . . . . ?
C65 C64 C71 C72 100.2(14) . . . . ?
C65 C64 C71 C76 -89.3(10) . . . . ?
C66 C63 C64 C65 -176.5(6) . . . . ?
C66 C63 C64 C71 -0.7(10) . . . . ?
C71 C64 C65 N61 -175.1(6) . . . . ?
C71 C64 C65 C67 3.1(11) . . . . ?
C71 C72 C73 C74 -8(3) . . . . ?
C72 C71 C76 C75 -21.1(15) . . . . ?
C72 C73 C74 C75 -3(2) . . . . ?
C72 C73 C74 C77 175.5(13) . . . . ?
C73 C74 C75 C76 0.8(14) . . . . ?
C73 C74 C77 O78 8.0(11) . . . . ?
C73 C74 C77 O79 -173.8(10) . . . . ?
C74 C75 C76 C71 12.2(14) . . . . ?
C74 C77 O78 Mn2 173.3(5) . . . . ?
C74 C77 O79 Mn1 -175.8(3) . . . . ?
C75 C74 C77 O78 -174.0(6) . . . . ?
C75 C74 C77 O79 4.3(8) . . . . ?
C76 C71 C72 C73 19(2) . . . . ?
C77 C74 C75 C76 -177.3(7) . . . . ?
O78 C77 O79 Mn1 2.2(7) . . . . ?
O79 C77 O78 Mn2 -4.8(10) . . . . ?
C110 Mn3 C112 C2 156(3) . . . . ?
C110 Mn3 C112 C6 -74(9) . . . . ?
C112 Mn3 C110 O111 43.3(10) . . . . ?
C112 Mn3 C110 O111 -43.2(10) 4 . . . ?
C112 Mn3 C112 C2 -119(2) 4 . . . ?
C112 Mn3 C112 C6 11(10) 4 . . . ?
C112 O113 O1 Mn3 -4(6) . . . . ?
C112 O113 O1 C2 -159(11) . . . . ?
C112 O113 O1 C6 91(12) . . . . ?
C112 O113 C2 O1 8(4) . . . . ?
C112 O113 C2 C4 148(3) . . . . ?
C112 O113 C5 C4 -30(6) . . . . ?
C112 O113 C5 C6 90(6) . . . . ?
C112 O113 C6 O1 -24(4) . . . . ?
C112 O113 C6 C5 -143(5) . . . . ?
C112 C2 C4 C5 31(2) . . . . ?
O113 C112 C2 O1 -33(15) . . . . ?
O113 C112 C2 C4 -35(3) . . . . ?
O113 C112 C6 O1 64(10) . . . . ?
O113 C112 C6 C5 45(5) . . . . ?
O113 O1 C2 C112 140(18) . . . . ?
O113 O1 C2 C4 -42(3) . . . . ?
O113 O1 C6 C112 -97(11) . . . . ?
O113 O1 C6 C5 66(5) . . . . ?
O113 C2 C4 C5 11.4(13) . . . . ?
O113 C5 C6 C112 -27(3) . . . . ?
O113 C5 C6 O1 -32(3) . . . . ?
C23B C24 C27 O28 133.4(10) . . . . ?
C23B C24 C27 O29 -47.1(11) . . . . ?
C23B C24 C25B C26B -11(3) . . . . ?
C25B C24 C27 O28 -56.6(13) . . . . ?
C25B C24 C27 O29 122.9(13) . . . . ?
C25B C24 C23B C22B 14(2) . . . . ?
C22B C21 C26B C25B 12(2) . . . . ?
C26B C21 C22B C23B -8(2) . . . . ?
O2 C3 C7 C8 30.5 . . . . ?
C3 O2 C9 C8 -12.1 . . . . ?
C3 C7 C8 C9 -36.3 . . . . ?
C7 C8 C9 O2 30.6 . . . . ?
C9 O2 C3 C7 -11.9 . . . . ?
O1 Mn3 C110 O111 44.4(10) . . . . ?
O1 Mn3 C112 C2 -16(11) . . . . ?
O1 Mn3 C112 C6 114(18) . . . . ?
O1 O113 C2 C112 -8(4) . . . . ?
O1 O113 C2 C4 139(3) . . . . ?
O1 O113 C5 C4 -18(4) . . . . ?
O1 O113 C5 C6 101(6) . . . . ?
O1 O113 C6 C112 24(4) . . . . ?
O1 O113 C6 C5 -119(4) . . . . ?
O1 C2 C4 C5 30.6 . . . . ?
C2 C112 O113 O1 17(9) . . . . ?
C2 C112 O113 C5 42(6) . . . . ?
C2 C112 O113 C6 116(5) . . . . ?
C2 C112 C6 O113 -60(5) . . . . ?
C2 C112 C6 O1 4(7) . . . . ?
C2 C112 C6 C5 -16(4) . . . . ?
C2 O113 O1 Mn3 154(7) . . . . ?
C2 O113 O1 C6 -110(4) . . . . ?
C2 O113 C5 C4 9.9(12) . . . . ?
C2 O113 C5 C6 129(3) . . . . ?
C2 O113 C6 C112 80(4) . . . . ?
C2 O113 C6 O1 56(3) . . . . ?
C2 O113 C6 C5 -63(3) . . . . ?
C2 O1 C6 C112 -175(9) . . . . ?
C2 O1 C6 O113 -78(5) . . . . ?
C2 O1 C6 C5 -12.0 . . . . ?
C2 C4 C5 O113 -12.2(15) . . . . ?
C2 C4 C5 C6 -36.4 . . . . ?
C4 C5 C6 C112 36(3) . . . . ?
C4 C5 C6 O113 63(3) . . . . ?
C4 C5 C6 O1 30.6 . . . . ?
C5 O113 O1 Mn3 -167(4) . . . . ?
C5 O113 O1 C2 38(4) . . . . ?
C5 O113 O1 C6 -72(5) . . . . ?
C5 O113 C2 C112 -158(3) . . . . ?
C5 O113 C2 O1 -149(4) . . . . ?
C5 O113 C2 C4 -10.0(12) . . . . ?
C5 O113 C6 C112 143(5) . . . . ?
C5 O113 C6 O1 119(4) . . . . ?
C6 C112 O113 O1 -99(12) . . . . ?
C6 C112 O113 C2 -116(5) . . . . ?
C6 C112 O113 C5 -74(5) . . . . ?
C6 C112 C2 O113 24.7(19) . . . . ?
C6 C112 C2 O1 -8(14) . . . . ?
C6 C112 C2 C4 -11(3) . . . . ?
C6 O113 O1 Mn3 -95(8) . . . . ?
C6 O113 O1 C2 110(4) . . . . ?
C6 O113 C2 C112 -105(4) . . . . ?
C6 O113 C2 O1 -97(5) . . . . ?
C6 O113 C2 C4 43(4) . . . . ?
C6 O113 C5 C4 -119(3) . . . . ?
C6 O1 C2 C112 170(17) . . . . ?
C6 O1 C2 O113 30(3) . . . . ?
C6 O1 C2 C4 -12.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 310 electrons were 
found in a volume of 1158Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C4H8O] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
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 0.138 0.250 -0.442 579.0 154.9 '4 THF'
2 -0.138 0.750 -0.740 579.0 154.3 '4 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT058_mnbr_e1_thf_30m270k 
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this value.
;
_vrf_PLAT059_mnbr_e1_thf_30m270k 
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this value.
;
####################################################################### 
# 
# 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_e1120
_database_code_depnum_ccdc_archive 'CCDC 2219158'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_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         
'C40.3 H38.6 Br0.275 Mn1.85 N6 O6.7, C4 H8 O, 0.075(Br)'
_chemical_formula_sum            'C44.30 H46.60 Br0.35 Mn1.85 N6 O7.70'
_chemical_formula_weight         915.88
_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 0.0033 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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   12.338(3)
_cell_length_b                   32.702(7)
_cell_length_c                   13.010(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.82(3)
_cell_angle_gamma                90
_cell_volume                     5237.6(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    88372
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.841
_cell_measurement_theta_min      1.245
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1898
_exptl_crystal_preparation       
'Extedned photolysis has caused the crystal to become colourless'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            88372
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         31.841
_diffrn_reflns_theta_min         1.245
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '13.3 (Dectris Eiger detectors)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  
;
N. P. Cowieson, D. Aragao, M. Clift, D. J. Ericsson, C. Gee, 
S. J. Harrop, N. Mudie, S. Panjikar, J. R. Price, A. Riboldi-
Tunnicliffe, R. Williamson and T. Caradoc-Davies, MX1: a 
bending-magnet crystallography beamline serving both chemical 
and macromolecular crystallography communities at the 
Australian Synchrotron, J. Synchrotron Rad. (2015). 22, 187-190.
;
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8857
_reflns_number_total             14456
_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       'AS QEGUI'
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.612
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         14456
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.1137
_refine_ls_restrained_S_all      1.304
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3233
_refine_ls_wR_factor_ref         0.3543
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Mn3-N61
 -2.2 with sigma of 0.02
 C63-C66
 1.5 with sigma of 0.02
 Br1-Mn3B
 2.65 with sigma of 0.02
 C65-C67
 1.5 with sigma of 0.02
 N61-N62
 1.35 with sigma of 0.02
 Br2-Mn3
 -2.55 with sigma of 0.02
3. Restrained planarity
 C71, C72, C73, C74, C75, C76
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
O81 \\sim C82 \\sim C83 \\sim C84 \\sim C85: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N61 \\sim N62 \\sim C63 \\sim C64 \\sim C65: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 O2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C71, C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O81, C82, C83, C84, C85
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N61, N62, C63, C64, C65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Br1(0.165) Br2(0.11) Mn3(0.15) Br10(0.075) Mn3B(0.2) O2(0.7)
 C3(0.7) H2(0.7) H3(0.7) C4(0.7) H4A(0.7) H4B(0.7) C5(0.7) H5A(0.7) H5B(0.7)
 C6(0.7) H6A(0.7) H6B(0.7)
7.a Free rotating group:
 O2(C3,C4,C5,C6)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C51(H51A,H51B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B),
 C85(H85A,H85B), C3(H2,H3), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
7.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C25(H25), C26(H26), C42(H42), C43(H43), C45(H45),
 C46(H46), C72(H72), C73(H73), C75(H75), C76(H76)
7.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   geom
_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
Mn1 Mn 0.500000 0.000000 0.500000 0.0417(2) Uani 1 2 d S . P . .
Br1 Br 1.1854(4) -0.250000 0.4768(4) 0.1319(15) Uani 0.33 2 d DS T P A 2
C1 C 0.7854(3) 0.15307(14) 0.7203(3) 0.0448(9) Uani 1 1 d . . . . .
H1A H 0.803369 0.179531 0.754269 0.054 Uiso 1 1 calc R U . . .
H1B H 0.726436 0.157938 0.666332 0.054 Uiso 1 1 calc R U . . .
Mn2 Mn 0.70866(4) 0.06971(2) 0.59087(4) 0.0391(2) Uani 1 1 d . . . . .
Br2 Br 1.3453(6) -0.250000 0.9181(7) 0.149(3) Uani 0.22 2 d DS T P B 1
Mn3 Mn 1.2463(7) -0.250000 0.7364(6) 0.113(2) Uani 0.3 2 d DS T P B 1
N11 N 0.7479(3) 0.12472(11) 0.7956(2) 0.0447(8) Uani 1 1 d . . . . .
N12 N 0.7017(3) 0.08935(12) 0.7623(2) 0.0456(8) Uani 1 1 d . . . . .
C13 C 0.6737(4) 0.06958(15) 0.8462(3) 0.0486(10) Uani 1 1 d . . . . .
C14 C 0.7043(3) 0.09263(16) 0.9355(3) 0.0492(10) Uani 1 1 d . . . . .
C15 C 0.7524(4) 0.12761(16) 0.9006(3) 0.0531(11) Uani 1 1 d . . . . .
C16 C 0.6169(5) 0.02883(17) 0.8396(3) 0.0671(15) Uani 1 1 d . . . . .
H16A H 0.556708 0.028857 0.885078 0.101 Uiso 1 1 calc R U . . .
H16B H 0.668431 0.007149 0.860863 0.101 Uiso 1 1 calc R U . . .
H16C H 0.588542 0.023955 0.768462 0.101 Uiso 1 1 calc R U . . .
C17 C 0.7994(6) 0.1638(2) 0.9566(4) 0.087(2) Uani 1 1 d . . . . .
H17A H 0.876486 0.166320 0.943607 0.131 Uiso 1 1 calc R U . . .
H17B H 0.792069 0.160431 1.030645 0.131 Uiso 1 1 calc R U . . .
H17C H 0.760723 0.188530 0.932424 0.131 Uiso 1 1 calc R U . . .
C21 C 0.6921(4) 0.08138(18) 1.0435(3) 0.0550(12) Uani 1 1 d . . . . .
C22 C 0.7787(4) 0.0866(2) 1.1156(3) 0.0711(17) Uani 1 1 d . . . . .
H22 H 0.845460 0.097283 1.094866 0.085 Uiso 1 1 calc R U . . .
C23 C 0.7684(4) 0.0762(2) 1.2192(3) 0.0695(16) Uani 1 1 d . . . . .
H23 H 0.828915 0.079285 1.267677 0.083 Uiso 1 1 calc R U . . .
C24 C 0.6713(4) 0.06156(15) 1.2516(3) 0.0508(11) Uani 1 1 d . . . . .
C25 C 0.5849(4) 0.05596(18) 1.1793(3) 0.0589(12) Uani 1 1 d . . . . .
H25 H 0.518675 0.044864 1.200266 0.071 Uiso 1 1 calc R U . . .
C26 C 0.5937(4) 0.06637(17) 1.0766(3) 0.0581(12) Uani 1 1 d . . . . .
H26 H 0.532834 0.063312 1.028571 0.070 Uiso 1 1 calc R U . . .
C27 C 0.6563(4) 0.05149(16) 1.3621(3) 0.0491(10) Uani 1 1 d . . . . .
O28 O 0.7203(3) 0.06843(11) 1.4300(2) 0.0557(8) Uani 1 1 d . . . . .
O29 O 0.5807(3) 0.02769(12) 1.3798(2) 0.0618(9) Uani 1 1 d . . . . .
N31 N 0.8666(3) 0.10397(12) 0.6105(2) 0.0435(8) Uani 1 1 d . . . . .
N32 N 0.8804(3) 0.13769(12) 0.6728(2) 0.0431(8) Uani 1 1 d . . . . .
C33 C 0.9877(3) 0.14627(15) 0.6924(3) 0.0495(10) Uani 1 1 d . . . . .
C34 C 1.0446(3) 0.11762(16) 0.6393(3) 0.0517(10) Uani 1 1 d . . . . .
C35 C 0.9651(3) 0.09176(16) 0.5891(3) 0.0515(10) Uani 1 1 d . . . . .
C36 C 1.0262(4) 0.18101(19) 0.7609(4) 0.0709(15) Uani 1 1 d . . . . .
H36A H 1.000016 0.206923 0.730660 0.106 Uiso 1 1 calc R U . . .
H36B H 1.105832 0.181181 0.767647 0.106 Uiso 1 1 calc R U . . .
H36C H 0.998044 0.177611 0.829019 0.106 Uiso 1 1 calc R U . . .
C37 C 0.9805(4) 0.0553(2) 0.5221(5) 0.0734(16) Uani 1 1 d . . . . .
H37A H 1.039387 0.060645 0.476985 0.110 Uiso 1 1 calc R U . . .
H37B H 0.913113 0.049877 0.480039 0.110 Uiso 1 1 calc R U . . .
H37C H 0.998923 0.031419 0.565360 0.110 Uiso 1 1 calc R U . . .
C41 C 1.1641(4) 0.11333(18) 0.6352(4) 0.0592(12) Uani 1 1 d . . . . .
C42 C 1.2104(4) 0.07511(17) 0.6529(4) 0.0598(12) Uani 1 1 d . . . . .
H42 H 1.165774 0.053082 0.672013 0.072 Uiso 1 1 calc R U . . .
C43 C 1.3222(4) 0.06809(17) 0.6431(4) 0.0565(11) Uani 1 1 d . . . . .
H43 H 1.353029 0.041774 0.655189 0.068 Uiso 1 1 calc R U . . .
C44 C 1.3864(3) 0.10124(16) 0.6148(4) 0.0544(11) Uani 1 1 d . . . . .
C45 C 1.3429(4) 0.14023(18) 0.6032(5) 0.0706(15) Uani 1 1 d . . . . .
H45 H 1.388383 0.162721 0.589225 0.085 Uiso 1 1 calc R U . . .
C46 C 1.2298(4) 0.14632(19) 0.6124(5) 0.0709(15) Uani 1 1 d . . . . .
H46 H 1.199176 0.172808 0.602916 0.085 Uiso 1 1 calc R U . . .
C47 C 1.5040(3) 0.09336(15) 0.5957(3) 0.0474(10) Uani 1 1 d . . . . .
O48 O 1.5360(2) 0.05599(11) 0.5957(2) 0.0478(7) Uani 1 1 d . . . . .
O49 O 1.5671(2) 0.12210(11) 0.5811(2) 0.0534(8) Uani 1 1 d . . . . .
C51 C 1.0874(10) -0.250000 0.9014(8) 0.096(4) Uani 1 2 d S T P . .
H51A H 1.048526 -0.250000 0.965536 0.115 Uiso 1 2 calc R U P . .
H51B H 1.166518 -0.250000 0.919831 0.115 Uiso 1 2 calc R U P . .
N61 N 1.1193(6) -0.2086(2) 0.7513(6) 0.118(2) Uani 1 1 d D U . . .
N62 N 1.0574(6) -0.21515(16) 0.8400(6) 0.1029(19) Uani 1 1 d D U . . .
C63 C 0.9830(6) -0.18564(16) 0.8410(4) 0.0776(16) Uani 1 1 d D U . . .
C64 C 0.9867(7) -0.1599(2) 0.7616(6) 0.097(2) Uani 1 1 d . U . . .
C65 C 1.0778(6) -0.1762(3) 0.7124(7) 0.105(2) Uani 1 1 d D U . . .
C66 C 0.8914(8) -0.1854(3) 0.9239(5) 0.116(3) Uani 1 1 d D . . . .
H66A H 0.888390 -0.212390 0.956400 0.174 Uiso 1 1 calc R U . . .
H66B H 0.820642 -0.179023 0.888985 0.174 Uiso 1 1 calc R U . . .
H66C H 0.909693 -0.164706 0.976674 0.174 Uiso 1 1 calc R U . . .
C67 C 1.1156(8) -0.1571(4) 0.6090(7) 0.146(4) Uani 1 1 d D . . . .
H67A H 1.055856 -0.158603 0.555610 0.218 Uiso 1 1 calc R U . . .
H67B H 1.178044 -0.172502 0.586608 0.218 Uiso 1 1 calc R U . . .
H67C H 1.136394 -0.128506 0.620692 0.218 Uiso 1 1 calc R U . . .
C71 C 0.9101(7) -0.12521(19) 0.7383(6) 0.106(3) Uani 1 1 d . U . . .
C72 C 0.9279(4) -0.08833(18) 0.7774(4) 0.0723(16) Uani 1 1 d . U . . .
H72 H 0.981210 -0.084811 0.832826 0.087 Uiso 1 1 calc R U . . .
C73 C 0.8707(4) -0.05497(18) 0.7391(4) 0.0661(14) Uani 1 1 d . U . . .
H73 H 0.892010 -0.028597 0.763494 0.079 Uiso 1 1 calc R U . . .
C74 C 0.7869(4) -0.05776(15) 0.6696(3) 0.0539(11) Uani 1 1 d . U . . .
C75 C 0.7607(10) -0.0951(2) 0.6361(10) 0.194(6) Uani 1 1 d . U . . .
H75 H 0.698861 -0.099149 0.589736 0.233 Uiso 1 1 calc R U . . .
C76 C 0.8243(12) -0.1281(3) 0.6692(12) 0.228(7) Uani 1 1 d . U . . .
H76 H 0.806201 -0.154320 0.641506 0.274 Uiso 1 1 calc R U . . .
C77 C 0.7285(3) -0.02116(14) 0.6216(3) 0.0446(9) Uani 1 1 d . . . . .
O78 O 0.7729(3) 0.01317(10) 0.6380(2) 0.0532(8) Uani 1 1 d . . . . .
O79 O 0.6421(3) -0.02749(11) 0.5697(3) 0.0622(9) Uani 1 1 d . . . . .
O81 O 1.0597(6) 0.0173(2) 0.8711(7) 0.155(3) Uani 1 1 d . U . . .
C82 C 1.1601(8) 0.0349(4) 0.9313(9) 0.134(3) Uani 1 1 d . U . . .
H82A H 1.170915 0.021914 1.000046 0.160 Uiso 1 1 calc R U . . .
H82B H 1.226140 0.030647 0.893412 0.160 Uiso 1 1 calc R U . . .
C83 C 1.1360(10) 0.0782(4) 0.9408(8) 0.138(3) Uani 1 1 d . U . . .
H83A H 1.171865 0.089400 1.005106 0.166 Uiso 1 1 calc R U . . .
H83B H 1.162374 0.093552 0.881690 0.166 Uiso 1 1 calc R U . . .
C84 C 1.0228(8) 0.0817(3) 0.9422(6) 0.101(2) Uani 1 1 d . U . . .
H84A H 0.999964 0.077330 1.012891 0.121 Uiso 1 1 calc R U . . .
H84B H 0.998937 0.109313 0.919067 0.121 Uiso 1 1 calc R U . . .
C85 C 0.9766(6) 0.0520(3) 0.8757(5) 0.094(2) Uani 1 1 d . U . . .
H85A H 0.960156 0.063683 0.806203 0.113 Uiso 1 1 calc R U . . .
H85B H 0.908213 0.041630 0.901815 0.113 Uiso 1 1 calc R U . . .
Br10 Br 0.8403(13) 0.250000 0.8296(7) 0.154(5) Uani 0.15 2 d S T P . .
Mn3B Mn 1.2314(5) -0.250000 0.6708(5) 0.1093(15) Uani 0.4 2 d DS T P A 2
O2 O 1.3527(9) -0.2035(3) 0.6892(10) 0.167(4) Uiso 0.7 1 d G U P . .
C3 C 1.3913(13) -0.1857(5) 0.7858(9) 0.198(8) Uiso 0.7 1 d G U P B .
H2 H 1.393943 -0.206528 0.841072 0.238 Uiso 0.7 1 calc R U P . .
H3 H 1.342779 -0.163211 0.804858 0.238 Uiso 0.7 1 calc R U P . .
C4 C 1.5055(12) -0.1693(5) 0.7702(12) 0.246(11) Uiso 0.7 1 d G U P B .
H4A H 1.561580 -0.190529 0.785258 0.295 Uiso 0.7 1 calc R U P . .
H4B H 1.522477 -0.145046 0.813839 0.295 Uiso 0.7 1 calc R U P . .
C5 C 1.4964(12) -0.1581(5) 0.6552(13) 0.201(8) Uiso 0.7 1 d G U P B .
H5A H 1.462844 -0.130803 0.643710 0.242 Uiso 0.7 1 calc R U P . .
H5B H 1.568292 -0.158471 0.625650 0.242 Uiso 0.7 1 calc R U P . .
C6 C 1.4226(13) -0.1922(5) 0.6098(9) 0.242(11) Uiso 0.7 1 d G U P B .
H6A H 1.379173 -0.182276 0.548028 0.290 Uiso 0.7 1 calc R U P . .
H6B H 1.466407 -0.215910 0.589945 0.290 Uiso 0.7 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 O29 2.113(3) 3_657 ?
Mn1 O29 2.113(3) 1_554 ?
Mn1 O48 2.242(3) 3_756 ?
Mn1 O48 2.242(3) 1_455 ?
Mn1 O79 2.120(3) 3_656 ?
Mn1 O79 2.120(3) . ?
Br1 Mn3B 2.549(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N11 1.447(5) . ?
C1 N32 1.451(5) . ?
Mn2 N12 2.328(3) . ?
Mn2 O28 2.107(3) 1_554 ?
Mn2 N31 2.247(3) . ?
Mn2 O48 2.182(3) 1_455 ?
Mn2 O49 2.444(3) 1_455 ?
Mn2 O78 2.087(3) . ?
Br2 Mn3 2.588(11) . ?
Mn3 N61 2.090(9) 4 ?
Mn3 N61 2.090(9) . ?
Mn3 O2 2.127(12) . ?
Mn3 O2 2.127(12) 4 ?
N11 N12 1.348(5) . ?
N11 C15 1.366(5) . ?
N12 C13 1.334(5) . ?
C13 C14 1.416(5) . ?
C13 C16 1.506(7) . ?
C14 C15 1.380(7) . ?
C14 C21 1.470(5) . ?
C15 C17 1.488(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.385(6) . ?
C21 C26 1.403(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.404(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(7) . ?
C24 C25 1.386(6) . ?
C24 C27 1.498(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(6) . ?
C26 H26 0.9500 . ?
C27 O28 1.272(5) . ?
C27 O29 1.247(6) . ?
N31 N32 1.373(5) . ?
N31 C35 1.327(5) . ?
N32 C33 1.361(5) . ?
C33 C34 1.382(6) . ?
C33 C36 1.501(7) . ?
C34 C35 1.421(6) . ?
C34 C41 1.486(6) . ?
C35 C37 1.497(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C42 1.387(8) . ?
C41 C46 1.394(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.412(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.406(7) . ?
C44 C45 1.388(8) . ?
C44 C47 1.510(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.422(7) . ?
C46 H46 0.9500 . ?
C47 O48 1.284(6) . ?
C47 O49 1.243(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 N62 1.426(7) 4 ?
C51 N62 1.426(7) . ?
N61 N62 1.442(10) . ?
N61 C65 1.267(10) . ?
N61 Mn3B 2.244(9) . ?
N62 C63 1.333(9) . ?
C63 C64 1.335(10) . ?
C63 C66 1.613(10) . ?
C64 C65 1.432(12) . ?
C64 C71 1.496(10) . ?
C65 C67 1.580(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C72 1.321(8) . ?
C71 C76 1.347(9) . ?
C72 H72 0.9500 . ?
C72 C73 1.375(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.331(6) . ?
C74 C75 1.329(9) . ?
C74 C77 1.510(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.386(12) . ?
C76 H76 0.9500 . ?
C77 O78 1.261(6) . ?
C77 O79 1.240(5) . ?
O81 C82 1.533(11) . ?
O81 C85 1.534(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.456(15) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.403(13) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.397(11) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
Mn3B O2 2.136(11) 4 ?
Mn3B O2 2.136(11) . ?
O2 C3 1.4367 . ?
O2 C6 1.4367 . ?
C3 H2 0.9900 . ?
C3 H3 0.9900 . ?
C3 C4 1.5338 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5376 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5336 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

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
O29 Mn1 O29 180.00(19) 3_657 1_554 ?
O29 Mn1 O48 88.57(12) 1_554 1_455 ?
O29 Mn1 O48 91.43(12) 3_657 1_455 ?
O29 Mn1 O48 91.43(12) 1_554 3_756 ?
O29 Mn1 O48 88.57(12) 3_657 3_756 ?
O29 Mn1 O79 94.64(15) 3_657 3_656 ?
O29 Mn1 O79 85.36(15) 1_554 3_656 ?
O29 Mn1 O79 94.64(15) 1_554 . ?
O29 Mn1 O79 85.36(15) 3_657 . ?
O48 Mn1 O48 180.00(10) 1_455 3_756 ?
O79 Mn1 O48 91.07(12) . 3_756 ?
O79 Mn1 O48 91.08(12) 3_656 1_455 ?
O79 Mn1 O48 88.93(12) . 1_455 ?
O79 Mn1 O48 88.92(12) 3_656 3_756 ?
O79 Mn1 O79 180.00(17) 3_656 . ?
H1A C1 H1B 107.9 . . ?
N11 C1 H1A 109.3 . . ?
N11 C1 H1B 109.3 . . ?
N11 C1 N32 111.7(4) . . ?
N32 C1 H1A 109.3 . . ?
N32 C1 H1B 109.3 . . ?
N12 Mn2 O49 77.57(12) . 1_455 ?
O28 Mn2 N12 165.03(14) 1_554 . ?
O28 Mn2 N31 90.39(12) 1_554 . ?
O28 Mn2 O48 98.93(12) 1_554 1_455 ?
O28 Mn2 O49 93.32(12) 1_554 1_455 ?
N31 Mn2 N12 80.83(12) . . ?
N31 Mn2 O49 105.53(13) . 1_455 ?
O48 Mn2 N12 86.06(12) 1_455 . ?
O48 Mn2 N31 160.06(13) 1_455 . ?
O48 Mn2 O49 56.63(12) 1_455 1_455 ?
O78 Mn2 N12 90.03(13) . . ?
O78 Mn2 O28 102.97(14) . 1_554 ?
O78 Mn2 N31 95.67(13) . . ?
O78 Mn2 O48 99.30(13) . 1_455 ?
O78 Mn2 O49 153.15(12) . 1_455 ?
N61 Mn3 Br2 103.1(4) 4 . ?
N61 Mn3 Br2 103.1(4) . . ?
N61 Mn3 N61 80.8(5) 4 . ?
N61 Mn3 O2 92.5(4) 4 4 ?
N61 Mn3 O2 92.5(4) . . ?
N61 Mn3 O2 166.3(5) . 4 ?
N61 Mn3 O2 166.3(5) 4 . ?
O2 Mn3 Br2 90.0(4) 4 . ?
O2 Mn3 Br2 90.0(4) . . ?
O2 Mn3 O2 91.3(7) 4 . ?
N12 N11 C1 118.6(3) . . ?
N12 N11 C15 111.7(3) . . ?
C15 N11 C1 129.7(4) . . ?
N11 N12 Mn2 120.2(2) . . ?
C13 N12 Mn2 132.7(3) . . ?
C13 N12 N11 106.2(3) . . ?
N12 C13 C14 110.1(4) . . ?
N12 C13 C16 121.8(3) . . ?
C14 C13 C16 128.0(4) . . ?
C13 C14 C21 127.8(4) . . ?
C15 C14 C13 105.5(3) . . ?
C15 C14 C21 126.6(4) . . ?
N11 C15 C14 106.4(4) . . ?
N11 C15 C17 122.2(4) . . ?
C14 C15 C17 131.3(4) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C14 119.5(4) . . ?
C22 C21 C26 118.7(4) . . ?
C26 C21 C14 121.8(4) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 118.8(4) . . ?
C23 C24 C27 122.3(4) . . ?
C25 C24 C27 118.9(4) . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(4) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
O28 C27 C24 117.4(4) . . ?
O29 C27 C24 117.1(4) . . ?
O29 C27 O28 125.5(4) . . ?
C27 O28 Mn2 128.2(3) . 1_556 ?
C27 O29 Mn1 143.0(3) . 1_556 ?
N32 N31 Mn2 122.7(2) . . ?
C35 N31 Mn2 128.8(3) . . ?
C35 N31 N32 106.6(3) . . ?
N31 N32 C1 117.3(3) . . ?
C33 N32 C1 130.7(4) . . ?
C33 N32 N31 110.9(3) . . ?
N32 C33 C34 106.6(4) . . ?
N32 C33 C36 122.2(4) . . ?
C34 C33 C36 131.2(4) . . ?
C33 C34 C35 106.0(4) . . ?
C33 C34 C41 128.3(4) . . ?
C35 C34 C41 125.7(4) . . ?
N31 C35 C34 109.8(4) . . ?
N31 C35 C37 121.0(4) . . ?
C34 C35 C37 129.2(4) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C34 118.6(5) . . ?
C42 C41 C46 119.6(4) . . ?
C46 C41 C34 121.9(5) . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.7(5) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 H43 121.0 . . ?
C44 C43 C42 118.0(5) . . ?
C44 C43 H43 121.0 . . ?
C43 C44 C47 118.4(4) . . ?
C45 C44 C43 121.1(4) . . ?
C45 C44 C47 120.5(4) . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.6(5) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 119.9(5) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
O48 C47 C44 117.4(4) . . ?
O49 C47 C44 120.9(4) . . ?
O49 C47 O48 121.6(4) . . ?
Mn2 O48 Mn1 108.06(13) 1_655 1_655 ?
C47 O48 Mn1 136.7(2) . 1_655 ?
C47 O48 Mn2 96.0(3) . 1_655 ?
C47 O49 Mn2 85.1(3) . 1_655 ?
H51A C51 H51B 108.7 . . ?
N62 C51 H51A 110.5 . . ?
N62 C51 H51A 110.5 4 . ?
N62 C51 H51B 110.5 4 . ?
N62 C51 H51B 110.5 . . ?
N62 C51 N62 106.1(7) . 4 ?
N62 N61 Mn3 114.7(5) . . ?
N62 N61 Mn3B 131.2(5) . . ?
C65 N61 Mn3 142.2(8) . . ?
C65 N61 N62 102.9(7) . . ?
C65 N61 Mn3B 124.3(7) . . ?
C51 N62 N61 115.9(8) . . ?
C63 N62 C51 136.5(9) . . ?
C63 N62 N61 107.6(6) . . ?
N62 C63 C64 112.9(8) . . ?
N62 C63 C66 121.6(6) . . ?
C64 C63 C66 125.2(6) . . ?
C63 C64 C65 100.4(7) . . ?
C63 C64 C71 125.5(8) . . ?
C65 C64 C71 134.1(8) . . ?
N61 C65 C64 116.1(8) . . ?
N61 C65 C67 122.3(9) . . ?
C64 C65 C67 121.3(8) . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C71 C64 121.9(5) . . ?
C72 C71 C76 115.2(6) . . ?
C76 C71 C64 122.7(7) . . ?
C71 C72 H72 119.5 . . ?
C71 C72 C73 121.1(5) . . ?
C73 C72 H72 119.5 . . ?
C72 C73 H73 118.4 . . ?
C74 C73 C72 123.3(5) . . ?
C74 C73 H73 118.4 . . ?
C73 C74 C77 123.6(5) . . ?
C75 C74 C73 116.5(5) . . ?
C75 C74 C77 119.6(4) . . ?
C74 C75 H75 120.2 . . ?
C74 C75 C76 119.6(6) . . ?
C76 C75 H75 120.2 . . ?
C71 C76 C75 123.8(8) . . ?
C71 C76 H76 118.1 . . ?
C75 C76 H76 118.1 . . ?
O78 C77 C74 116.5(3) . . ?
O79 C77 C74 117.5(4) . . ?
O79 C77 O78 126.1(4) . . ?
C77 O78 Mn2 125.9(3) . . ?
C77 O79 Mn1 144.9(3) . . ?
C82 O81 C85 102.9(7) . . ?
O81 C82 H82A 110.9 . . ?
O81 C82 H82B 110.9 . . ?
H82A C82 H82B 108.9 . . ?
C83 C82 O81 104.2(8) . . ?
C83 C82 H82A 110.9 . . ?
C83 C82 H82B 110.9 . . ?
C82 C83 H83A 110.4 . . ?
C82 C83 H83B 110.4 . . ?
H83A C83 H83B 108.6 . . ?
C84 C83 C82 106.8(10) . . ?
C84 C83 H83A 110.4 . . ?
C84 C83 H83B 110.4 . . ?
C83 C84 H84A 110.2 . . ?
C83 C84 H84B 110.2 . . ?
H84A C84 H84B 108.5 . . ?
C85 C84 C83 107.5(8) . . ?
C85 C84 H84A 110.2 . . ?
C85 C84 H84B 110.2 . . ?
O81 C85 H85A 110.3 . . ?
O81 C85 H85B 110.3 . . ?
C84 C85 O81 107.0(7) . . ?
C84 C85 H85A 110.3 . . ?
C84 C85 H85B 110.3 . . ?
H85A C85 H85B 108.6 . . ?
N61 Mn3B Br1 111.0(3) 4 . ?
N61 Mn3B Br1 111.0(3) . . ?
N61 Mn3B N61 74.3(5) 4 . ?
O2 Mn3B Br1 102.7(4) . . ?
O2 Mn3B Br1 102.7(4) 4 . ?
O2 Mn3B N61 145.7(5) 4 . ?
O2 Mn3B N61 145.7(5) . 4 ?
O2 Mn3B N61 88.1(4) . . ?
O2 Mn3B N61 88.1(4) 4 4 ?
O2 Mn3B O2 90.8(6) 4 . ?
C3 O2 Mn3 102.2(8) . . ?
C3 O2 Mn3B 125.1(8) . . ?
C6 O2 Mn3 143.4(8) . . ?
C6 O2 Mn3B 123.5(8) . . ?
C6 O2 C3 110.2 . . ?
O2 C3 H2 110.5 . . ?
O2 C3 H3 110.5 . . ?
O2 C3 C4 106.2 . . ?
H2 C3 H3 108.7 . . ?
C4 C3 H2 110.5 . . ?
C4 C3 H3 110.5 . . ?
C3 C4 H4A 111.4 . . ?
C3 C4 H4B 111.4 . . ?
C3 C4 C5 101.7 . . ?
H4A C4 H4B 109.3 . . ?
C5 C4 H4A 111.4 . . ?
C5 C4 H4B 111.4 . . ?
C4 C5 H5A 111.4 . . ?
C4 C5 H5B 111.4 . . ?
H5A C5 H5B 109.3 . . ?
C6 C5 C4 101.8 . . ?
C6 C5 H5A 111.4 . . ?
C6 C5 H5B 111.4 . . ?
O2 C6 C5 106.2 . . ?
O2 C6 H6A 110.5 . . ?
O2 C6 H6B 110.5 . . ?
C5 C6 H6A 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?

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
C1 N11 N12 Mn2 10.0(5) . . . . ?
C1 N11 N12 C13 -179.2(4) . . . . ?
C1 N11 C15 C14 179.3(4) . . . . ?
C1 N11 C15 C17 0.9(8) . . . . ?
C1 N32 C33 C34 168.6(4) . . . . ?
C1 N32 C33 C36 -11.0(7) . . . . ?
Mn2 N12 C13 C14 168.2(3) . . . . ?
Mn2 N12 C13 C16 -12.3(7) . . . . ?
Mn2 N31 N32 C1 -5.1(5) . . . . ?
Mn2 N31 N32 C33 164.2(3) . . . . ?
Mn2 N31 C35 C34 -163.5(3) . . . . ?
Mn2 N31 C35 C37 15.7(7) . . . . ?
Mn3 N61 N62 C51 -3.3(8) . . . . ?
Mn3 N61 N62 C63 177.6(4) . . . . ?
Mn3 N61 C65 C64 -177.5(7) . . . . ?
Mn3 N61 C65 C67 8.7(16) . . . . ?
Mn3 O2 C3 C4 150.8(8) . . . . ?
Mn3 O2 C6 C5 -162.9(13) . . . . ?
N11 C1 N32 N31 67.4(4) . . . . ?
N11 C1 N32 C33 -99.4(5) . . . . ?
N11 N12 C13 C14 -1.0(5) . . . . ?
N11 N12 C13 C16 178.6(5) . . . . ?
N12 N11 C15 C14 -1.4(5) . . . . ?
N12 N11 C15 C17 -179.8(5) . . . . ?
N12 C13 C14 C15 0.1(5) . . . . ?
N12 C13 C14 C21 -177.7(4) . . . . ?
C13 C14 C15 N11 0.7(5) . . . . ?
C13 C14 C15 C17 179.0(6) . . . . ?
C13 C14 C21 C22 133.3(6) . . . . ?
C13 C14 C21 C26 -48.4(8) . . . . ?
C14 C21 C22 C23 179.7(6) . . . . ?
C14 C21 C26 C25 179.9(5) . . . . ?
C15 N11 N12 Mn2 -169.3(3) . . . . ?
C15 N11 N12 C13 1.5(5) . . . . ?
C15 C14 C21 C22 -44.0(8) . . . . ?
C15 C14 C21 C26 134.3(6) . . . . ?
C16 C13 C14 C15 -179.3(5) . . . . ?
C16 C13 C14 C21 2.9(9) . . . . ?
C21 C14 C15 N11 178.6(4) . . . . ?
C21 C14 C15 C17 -3.2(9) . . . . ?
C21 C22 C23 C24 -1.6(10) . . . . ?
C22 C21 C26 C25 -1.7(9) . . . . ?
C22 C23 C24 C25 2.1(9) . . . . ?
C22 C23 C24 C27 -177.9(6) . . . . ?
C23 C24 C25 C26 -2.5(9) . . . . ?
C23 C24 C27 O28 22.1(8) . . . . ?
C23 C24 C27 O29 -159.0(5) . . . . ?
C24 C25 C26 C21 2.4(9) . . . . ?
C24 C27 O28 Mn2 168.9(3) . . . 1_556 ?
C24 C27 O29 Mn1 -176.8(4) . . . 1_556 ?
C25 C24 C27 O28 -157.9(5) . . . . ?
C25 C24 C27 O29 20.9(7) . . . . ?
C26 C21 C22 C23 1.3(9) . . . . ?
C27 C24 C25 C26 177.5(5) . . . . ?
O28 C27 O29 Mn1 1.9(9) . . . 1_556 ?
O29 C27 O28 Mn2 -9.8(8) . . . 1_556 ?
N31 N32 C33 C34 1.2(5) . . . . ?
N31 N32 C33 C36 -178.4(4) . . . . ?
N32 C1 N11 N12 -70.2(5) . . . . ?
N32 C1 N11 C15 109.0(5) . . . . ?
N32 N31 C35 C34 0.7(5) . . . . ?
N32 N31 C35 C37 180.0(5) . . . . ?
N32 C33 C34 C35 -0.7(5) . . . . ?
N32 C33 C34 C41 -179.7(5) . . . . ?
C33 C34 C35 N31 0.0(6) . . . . ?
C33 C34 C35 C37 -179.2(6) . . . . ?
C33 C34 C41 C42 130.6(6) . . . . ?
C33 C34 C41 C46 -50.6(8) . . . . ?
C34 C41 C42 C43 175.5(5) . . . . ?
C34 C41 C46 C45 -176.2(5) . . . . ?
C35 N31 N32 C1 -170.5(4) . . . . ?
C35 N31 N32 C33 -1.2(5) . . . . ?
C35 C34 C41 C42 -48.2(7) . . . . ?
C35 C34 C41 C46 130.5(6) . . . . ?
C36 C33 C34 C35 178.9(5) . . . . ?
C36 C33 C34 C41 -0.2(9) . . . . ?
C41 C34 C35 N31 179.0(5) . . . . ?
C41 C34 C35 C37 -0.1(9) . . . . ?
C41 C42 C43 C44 0.1(8) . . . . ?
C42 C41 C46 C45 2.5(9) . . . . ?
C42 C43 C44 C45 4.0(8) . . . . ?
C42 C43 C44 C47 -175.1(4) . . . . ?
C43 C44 C45 C46 -4.8(9) . . . . ?
C43 C44 C47 O48 7.2(6) . . . . ?
C43 C44 C47 O49 -172.5(4) . . . . ?
C44 C45 C46 C41 1.5(10) . . . . ?
C44 C47 O48 Mn1 64.5(5) . . . 1_655 ?
C44 C47 O48 Mn2 -171.0(3) . . . 1_655 ?
C44 C47 O49 Mn2 171.9(4) . . . 1_655 ?
C45 C44 C47 O48 -171.9(5) . . . . ?
C45 C44 C47 O49 8.4(7) . . . . ?
C46 C41 C42 C43 -3.3(9) . . . . ?
C47 C44 C45 C46 174.3(5) . . . . ?
O48 C47 O49 Mn2 -7.7(4) . . . 1_655 ?
O49 C47 O48 Mn1 -115.8(4) . . . 1_655 ?
O49 C47 O48 Mn2 8.7(4) . . . 1_655 ?
C51 N62 C63 C64 -178.0(7) . . . . ?
C51 N62 C63 C66 -4.3(10) . . . . ?
N61 N62 C63 C64 0.8(7) . . . . ?
N61 N62 C63 C66 174.4(6) . . . . ?
N62 C51 N62 N61 -68.4(11) 4 . . . ?
N62 C51 N62 C63 110.3(10) 4 . . . ?
N62 N61 C65 C64 -3.6(9) . . . . ?
N62 N61 C65 C67 -177.4(8) . . . . ?
N62 C63 C64 C65 -2.6(7) . . . . ?
N62 C63 C64 C71 176.5(6) . . . . ?
C63 C64 C65 N61 4.1(9) . . . . ?
C63 C64 C65 C67 177.9(8) . . . . ?
C63 C64 C71 C72 88.6(10) . . . . ?
C63 C64 C71 C76 -97.8(13) . . . . ?
C64 C71 C72 C73 166.0(8) . . . . ?
C64 C71 C76 C75 -171.0(14) . . . . ?
C65 N61 N62 C51 -179.2(6) . . . . ?
C65 N61 N62 C63 1.7(8) . . . . ?
C65 C64 C71 C72 -92.6(11) . . . . ?
C65 C64 C71 C76 81.0(15) . . . . ?
C66 C63 C64 C65 -176.0(6) . . . . ?
C66 C63 C64 C71 3.1(10) . . . . ?
C71 C64 C65 N61 -174.9(8) . . . . ?
C71 C64 C65 C67 -1.1(14) . . . . ?
C71 C72 C73 C74 7.6(10) . . . . ?
C72 C71 C76 C75 3(2) . . . . ?
C72 C73 C74 C75 -1.1(12) . . . . ?
C72 C73 C74 C77 -175.6(5) . . . . ?
C73 C74 C75 C76 -4.0(19) . . . . ?
C73 C74 C77 O78 10.8(7) . . . . ?
C73 C74 C77 O79 -169.6(5) . . . . ?
C74 C75 C76 C71 3(3) . . . . ?
C74 C77 O78 Mn2 -175.9(3) . . . . ?
C74 C77 O79 Mn1 165.3(4) . . . . ?
C75 C74 C77 O78 -163.5(9) . . . . ?
C75 C74 C77 O79 16.1(10) . . . . ?
C76 C71 C72 C73 -8.0(13) . . . . ?
C77 C74 C75 C76 170.7(13) . . . . ?
O78 C77 O79 Mn1 -15.1(9) . . . . ?
O79 C77 O78 Mn2 4.5(6) . . . . ?
O81 C82 C83 C84 29.8(12) . . . . ?
C82 O81 C85 C84 -7.2(9) . . . . ?
C82 C83 C84 C85 -35.9(11) . . . . ?
C83 C84 C85 O81 26.3(10) . . . . ?
C85 O81 C82 C83 -13.3(11) . . . . ?
Mn3B N61 N62 C51 15.1(9) . . . . ?
Mn3B N61 N62 C63 -163.9(5) . . . . ?
Mn3B N61 C65 C64 163.4(6) . . . . ?
Mn3B N61 C65 C67 -10.4(12) . . . . ?
Mn3B O2 C3 C4 155.8(9) . . . . ?
Mn3B O2 C6 C5 -179.9(9) . . . . ?
O2 C3 C4 C5 30.5 . . . . ?
C3 O2 C6 C5 -12.0 . . . . ?
C3 C4 C5 C6 -36.3 . . . . ?
C4 C5 C6 O2 30.5 . . . . ?
C6 O2 C3 C4 -12.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 292 electrons were 
found in a volume of 1182Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0[C4H8O], 1.75[C4H8O] per Asymmetric Unit 
which account for 280 electrons 
per unit cell.
;
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 -0.093 0.015 0.325 7.3 0.0 '0 THF'
2 0.353 0.250 -0.929 577.0 146.2 '3.5 THF'
3 -0.093 0.485 0.325 7.3 0.0 '0 THF'
4 0.093 0.515 0.675 7.3 0.0 '0 THF'
5 -0.353 0.750 -0.198 577.0 146.9 '3.5 THF'
6 0.093 0.985 0.675 7.3 0.0 '0 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT058_e1120               
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this value.
;
_vrf_PLAT059_e1120               
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this value.
;
####################################################################### 
# 
# 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_e190
_database_code_depnum_ccdc_archive 'CCDC 2219157'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_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         
'C40.3 H38.6 Br0.275 Mn1.85 N6 O6.7, C4 H8 O, 0.075(Br)'
_chemical_formula_sum            'C44.30 H43.60 Br0.35 Mn1.85 N6 O7.70'
_chemical_formula_weight         912.86
_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 0.0033 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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   12.338(3)
_cell_length_b                   32.702(7)
_cell_length_c                   13.010(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.82(3)
_cell_angle_gamma                90
_cell_volume                     5237.6(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    78054
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      1.245
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1886
_exptl_crystal_preparation       'Photolysis led to lightening of the crystal'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            78054
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.245
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '13.3 (Dectris Eiger detectors)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_detector_type 'Dectris Eiger2 9M'
_diffrn_measurement_device_type  
;
N. P. Cowieson, D. Aragao, M. Clift, D. J. Ericsson, C. Gee, 
S. J. Harrop, N. Mudie, S. Panjikar, J. R. Price, A. Riboldi-
Tunnicliffe, R. Williamson and T. Caradoc-Davies, MX1: a 
bending-magnet crystallography beamline serving both chemical 
and macromolecular crystallography communities at the 
Australian Synchrotron, J. Synchrotron Rad. (2015). 22, 187-190.
;
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8555
_reflns_number_total             12158
_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       'AS QEGUI'
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.522
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.404
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         12158
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.1121
_refine_ls_restrained_S_all      1.414
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3294
_refine_ls_wR_factor_ref         0.3533
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Br2-Mn3
 2.6 with sigma of 0.02
 Br1-Mn3B
 2.65 with sigma of 0.02
 Mn3-N61
 -2.2 with sigma of 0.02
 C63-C66
 1.5 with sigma of 0.02
 C65-C67
 1.5 with sigma of 0.02
 N61-N62
 1.35 with sigma of 0.02
3. Restrained planarity
 C71, C72, C73, C74, C75, C76
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O81 \\sim C82 \\sim C83 \\sim C84 \\sim C85: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
O2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 O81, C82, C83, C84, C85
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C71, C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{O81, C82, C83, C84, C85} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Br10, Mn3B, O2, C3, C4}
7. Others
 Fixed Sof: Br1(0.165) Br2(0.11) Mn3(0.175) Br10(0.075) Mn3B(0.175) O2(0.7)
 C3(0.7) H3A(0.7) H3B(0.7) C4(0.7) H4A(0.7) H4B(0.7) C5(0.7) H5A(0.7) H5B(0.7)
 C6(0.7) H6A(0.7) H6B(0.7)
8.a Free rotating group:
 O2(C3,C4,C5,C6)
8.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C51(H51A,H51B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B),
 C85(H85A,H85B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
8.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C25(H25), C26(H26), C42(H42), C43(H43), C45(H45),
 C46(H46), C72(H72), C73(H73), C75(H75), C76(H76)
8.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   geom
_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
Mn1 Mn 0.500000 0.000000 0.500000 0.0401(3) Uani 1 2 d S . P . .
Br1 Br 1.1869(4) -0.250000 0.4800(4) 0.1235(15) Uani 0.33 2 d DS T P A 2
C1 C 0.7841(4) 0.15378(15) 0.7199(3) 0.0438(10) Uani 1 1 d . . . . .
H1A H 0.802214 0.180199 0.754032 0.053 Uiso 1 1 calc R U . . .
H1B H 0.725162 0.158709 0.665943 0.053 Uiso 1 1 calc R U . . .
Mn2 Mn 0.70839(5) 0.07004(2) 0.59028(4) 0.0380(2) Uani 1 1 d . . . . .
Br2 Br 1.3474(5) -0.250000 0.9174(6) 0.129(2) Uani 0.22 2 d DS T P B 1
Mn3 Mn 1.2470(6) -0.250000 0.7364(5) 0.1009(18) Uani 0.35 2 d DS T P B 1
N11 N 0.7467(3) 0.12529(12) 0.7950(2) 0.0428(8) Uani 1 1 d . . . . .
N12 N 0.6992(3) 0.08990(13) 0.7613(3) 0.0442(9) Uani 1 1 d . . . . .
C13 C 0.6717(4) 0.06996(16) 0.8451(3) 0.0468(11) Uani 1 1 d . . . . .
C14 C 0.7032(4) 0.09276(17) 0.9347(3) 0.0490(11) Uani 1 1 d . . . . .
C15 C 0.7514(4) 0.12790(17) 0.9001(3) 0.0510(12) Uani 1 1 d . . . . .
C16 C 0.6140(5) 0.02974(18) 0.8383(4) 0.0629(15) Uani 1 1 d . . . . .
H16A H 0.553440 0.030086 0.883324 0.094 Uiso 1 1 calc R U . . .
H16B H 0.664729 0.007843 0.860091 0.094 Uiso 1 1 calc R U . . .
H16C H 0.586143 0.024919 0.767047 0.094 Uiso 1 1 calc R U . . .
C17 C 0.8001(6) 0.1640(2) 0.9554(4) 0.088(2) Uani 1 1 d . . . . .
H17A H 0.878114 0.165034 0.945740 0.132 Uiso 1 1 calc R U . . .
H17B H 0.788788 0.161725 1.029083 0.132 Uiso 1 1 calc R U . . .
H17C H 0.765378 0.189027 0.927954 0.132 Uiso 1 1 calc R U . . .
C21 C 0.6919(4) 0.08135(19) 1.0429(3) 0.0536(12) Uani 1 1 d . . . . .
C22 C 0.7794(4) 0.0859(2) 1.1145(3) 0.0684(17) Uani 1 1 d . . . . .
H22 H 0.846634 0.095979 1.093471 0.082 Uiso 1 1 calc R U . . .
C23 C 0.7688(5) 0.0757(2) 1.2183(4) 0.0705(18) Uani 1 1 d . . . . .
H23 H 0.829592 0.078390 1.266531 0.085 Uiso 1 1 calc R U . . .
C24 C 0.6718(4) 0.06172(17) 1.2509(3) 0.0488(11) Uani 1 1 d . . . . .
C25 C 0.5834(4) 0.05565(19) 1.1792(3) 0.0582(14) Uani 1 1 d . . . . .
H25 H 0.517593 0.044250 1.200265 0.070 Uiso 1 1 calc R U . . .
C26 C 0.5933(4) 0.06670(19) 1.0752(4) 0.0585(14) Uani 1 1 d . . . . .
H26 H 0.532457 0.064157 1.026902 0.070 Uiso 1 1 calc R U . . .
C27 C 0.6567(4) 0.05149(16) 1.3613(3) 0.0464(11) Uani 1 1 d . . . . .
O28 O 0.7209(3) 0.06812(12) 1.4295(2) 0.0545(9) Uani 1 1 d . . . . .
O29 O 0.5821(3) 0.02696(12) 1.3790(2) 0.0599(10) Uani 1 1 d . . . . .
N31 N 0.8658(3) 0.10454(13) 0.6105(3) 0.0433(8) Uani 1 1 d . . . . .
N32 N 0.8799(3) 0.13806(12) 0.6722(3) 0.0411(8) Uani 1 1 d . . . . .
C33 C 0.9873(4) 0.14679(16) 0.6916(3) 0.0477(11) Uani 1 1 d . . . . .
C34 C 1.0440(4) 0.11829(17) 0.6392(4) 0.0502(11) Uani 1 1 d . . . . .
C35 C 0.9647(4) 0.09210(17) 0.5878(4) 0.0525(12) Uani 1 1 d . . . . .
C36 C 1.0257(4) 0.1816(2) 0.7604(5) 0.0675(16) Uani 1 1 d . . . . .
H36A H 0.996443 0.207384 0.731945 0.101 Uiso 1 1 calc R U . . .
H36B H 1.105207 0.182615 0.764546 0.101 Uiso 1 1 calc R U . . .
H36C H 1.000313 0.177440 0.829411 0.101 Uiso 1 1 calc R U . . .
C37 C 0.9799(5) 0.0553(2) 0.5213(5) 0.0718(17) Uani 1 1 d . . . . .
H37A H 0.979250 0.030505 0.563648 0.108 Uiso 1 1 calc R U . . .
H37B H 1.049615 0.057351 0.489704 0.108 Uiso 1 1 calc R U . . .
H37C H 0.920813 0.053977 0.467266 0.108 Uiso 1 1 calc R U . . .
C41 C 1.1640(4) 0.11366(19) 0.6348(4) 0.0584(13) Uani 1 1 d . . . . .
C42 C 1.2107(4) 0.07540(18) 0.6516(5) 0.0583(13) Uani 1 1 d . . . . .
H42 H 1.166254 0.053025 0.668777 0.070 Uiso 1 1 calc R U . . .
C43 C 1.3225(4) 0.06916(18) 0.6436(4) 0.0546(12) Uani 1 1 d . . . . .
H43 H 1.354205 0.043148 0.658049 0.066 Uiso 1 1 calc R U . . .
C44 C 1.3856(4) 0.10167(18) 0.6142(4) 0.0562(13) Uani 1 1 d . . . . .
C45 C 1.3427(4) 0.1409(2) 0.6030(5) 0.0700(16) Uani 1 1 d . . . . .
H45 H 1.388443 0.163460 0.589904 0.084 Uiso 1 1 calc R U . . .
C46 C 1.2309(4) 0.1467(2) 0.6114(6) 0.0707(16) Uani 1 1 d . . . . .
H46 H 1.200184 0.173131 0.601103 0.085 Uiso 1 1 calc R U . . .
C47 C 1.5041(3) 0.09337(16) 0.5948(3) 0.0459(10) Uani 1 1 d . . . . .
O48 O 1.5350(2) 0.05636(11) 0.5952(2) 0.0450(7) Uani 1 1 d . . . . .
O49 O 1.5673(2) 0.12266(11) 0.5794(2) 0.0501(8) Uani 1 1 d . . . . .
C51 C 1.0878(10) -0.250000 0.9047(9) 0.095(4) Uani 1 2 d S T P . .
H51A H 1.166329 -0.250000 0.926008 0.114 Uiso 1 2 calc R U P . .
H51B H 1.046183 -0.250001 0.967162 0.114 Uiso 1 2 calc R U P . .
N61 N 1.1210(6) -0.2070(3) 0.7534(6) 0.113(3) Uani 1 1 d D . . . .
N62 N 1.0597(7) -0.21449(17) 0.8408(7) 0.126(4) Uani 1 1 d D . . . .
C63 C 0.9858(5) -0.18552(17) 0.8428(4) 0.0702(17) Uani 1 1 d D . . . .
C64 C 0.9906(8) -0.1601(3) 0.7644(7) 0.099(3) Uani 1 1 d . . . . .
C65 C 1.0785(6) -0.1753(3) 0.7143(8) 0.097(2) Uani 1 1 d D . . . .
C66 C 0.8923(8) -0.1853(3) 0.9249(5) 0.107(3) Uani 1 1 d D . . . .
H66A H 0.878156 -0.213388 0.946597 0.161 Uiso 1 1 calc R U . . .
H66B H 0.825454 -0.173466 0.892532 0.161 Uiso 1 1 calc R U . . .
H66C H 0.916784 -0.168916 0.985079 0.161 Uiso 1 1 calc R U . . .
C67 C 1.1181(8) -0.1577(4) 0.6113(8) 0.136(4) Uani 1 1 d D . . . .
H67A H 1.136413 -0.128742 0.620490 0.204 Uiso 1 1 calc R U . . .
H67B H 1.060244 -0.160655 0.556509 0.204 Uiso 1 1 calc R U . . .
H67C H 1.182546 -0.172818 0.592567 0.204 Uiso 1 1 calc R U . . .
C71 C 0.9162(6) -0.12477(19) 0.7334(5) 0.0748(17) Uani 1 1 d . U . . .
C72 C 0.9299(5) -0.0881(2) 0.7781(5) 0.0747(18) Uani 1 1 d . U . . .
H72 H 0.981451 -0.084846 0.835006 0.090 Uiso 1 1 calc R U . . .
C73 C 0.8692(5) -0.05486(19) 0.7417(5) 0.0694(16) Uani 1 1 d . U . . .
H73 H 0.886712 -0.028684 0.769749 0.083 Uiso 1 1 calc R U . . .
C74 C 0.7869(4) -0.05756(17) 0.6687(4) 0.0519(11) Uani 1 1 d . U . . .
C75 C 0.7667(10) -0.0949(3) 0.6311(10) 0.183(6) Uani 1 1 d . U . . .
H75 H 0.706610 -0.099028 0.582757 0.220 Uiso 1 1 calc R U . . .
C76 C 0.8331(11) -0.1284(3) 0.6619(12) 0.192(7) Uani 1 1 d . U . . .
H76 H 0.818558 -0.154316 0.631055 0.230 Uiso 1 1 calc R U . . .
C77 C 0.7293(4) -0.02125(15) 0.6220(3) 0.0432(10) Uani 1 1 d . . . . .
O78 O 0.7734(3) 0.01333(11) 0.6379(2) 0.0517(8) Uani 1 1 d . . . . .
O79 O 0.6415(3) -0.02744(12) 0.5695(3) 0.0603(10) Uani 1 1 d . . . . .
O81 O 1.0592(6) 0.0174(2) 0.8710(7) 0.139(3) Uani 1 1 d . U . . .
C82 C 1.1578(8) 0.0362(3) 0.9314(7) 0.110(3) Uani 1 1 d . U . . .
H82A H 1.168216 0.023887 1.000892 0.132 Uiso 1 1 calc R U . . .
H82B H 1.224648 0.032064 0.894608 0.132 Uiso 1 1 calc R U . . .
C83 C 1.1316(9) 0.0790(3) 0.9378(7) 0.112(3) Uani 1 1 d . U . . .
H83A H 1.169490 0.091246 0.999822 0.135 Uiso 1 1 calc R U . . .
H83B H 1.154603 0.093622 0.876325 0.135 Uiso 1 1 calc R U . . .
C84 C 1.0196(7) 0.0821(2) 0.9433(5) 0.0834(19) Uani 1 1 d . U . . .
H84A H 0.993795 0.109551 0.920915 0.100 Uiso 1 1 calc R U . . .
H84B H 0.999199 0.077366 1.014678 0.100 Uiso 1 1 calc R U . . .
C85 C 0.9735(7) 0.0513(2) 0.8757(5) 0.0856(19) Uani 1 1 d . U . . .
H85A H 0.955768 0.062768 0.806222 0.103 Uiso 1 1 calc R U . . .
H85B H 0.906132 0.040266 0.902448 0.103 Uiso 1 1 calc R U . . .
Br10 Br 0.8397(13) 0.250000 0.8276(7) 0.142(5) Uani 0.15 2 d S T P . .
Mn3B Mn 1.2326(5) -0.250000 0.6737(5) 0.0892(14) Uani 0.35 2 d DS T P A 2
O2 O 1.3595(9) -0.2002(4) 0.6877(9) 0.172(4) Uani 0.7 1 d G U P . .
C3 C 1.3983(12) -0.1803(5) 0.7816(9) 0.180(7) Uani 0.7 1 d G U P B .
H3A H 1.389590 -0.198441 0.841417 0.216 Uiso 0.7 1 calc R U P . .
H3B H 1.357531 -0.154718 0.791559 0.216 Uiso 0.7 1 calc R U P . .
C4 C 1.5188(11) -0.1710(6) 0.7704(11) 0.212(8) Uani 0.7 1 d G U P B .
H4A H 1.565470 -0.194240 0.794469 0.254 Uiso 0.7 1 calc R U P . .
H4B H 1.542067 -0.146067 0.808833 0.254 Uiso 0.7 1 calc R U P . .
C5 C 1.5214(13) -0.1648(7) 0.6535(13) 0.246(10) Uani 0.7 1 d G U P B .
H5A H 1.499107 -0.136686 0.633111 0.295 Uiso 0.7 1 calc R U P . .
H5B H 1.594424 -0.170390 0.629572 0.295 Uiso 0.7 1 calc R U P . .
C6 C 1.4381(13) -0.1965(7) 0.6116(8) 0.239(9) Uani 0.7 1 d G U P B .
H6A H 1.402779 -0.187305 0.545088 0.287 Uiso 0.7 1 calc R U P . .
H6B H 1.473869 -0.223140 0.601052 0.287 Uiso 0.7 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 O29 2.120(3) 1_554 ?
Mn1 O29 2.120(3) 3_657 ?
Mn1 O48 2.247(3) 3_756 ?
Mn1 O48 2.247(3) 1_455 ?
Mn1 O79 2.112(3) . ?
Mn1 O79 2.113(3) 3_656 ?
Br1 Mn3B 2.546(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N11 1.447(6) . ?
C1 N32 1.464(6) . ?
Mn2 N12 2.328(3) . ?
Mn2 O28 2.109(3) 1_554 ?
Mn2 N31 2.246(4) . ?
Mn2 C47 2.638(5) 1_455 ?
Mn2 O48 2.191(3) 1_455 ?
Mn2 O49 2.445(3) 1_455 ?
Mn2 O78 2.098(4) . ?
Br2 Mn3 2.587(9) . ?
Mn3 N61 2.118(10) 4 ?
Mn3 N61 2.118(10) . ?
Mn3 O2 2.258(13) 4 ?
Mn3 O2 2.258(13) . ?
N11 N12 1.357(5) . ?
N11 C15 1.368(5) . ?
N12 C13 1.334(5) . ?
C13 C14 1.416(6) . ?
C13 C16 1.496(7) . ?
C14 C15 1.383(7) . ?
C14 C21 1.472(6) . ?
C15 C17 1.488(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C22 1.387(6) . ?
C21 C26 1.398(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.405(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(7) . ?
C24 C25 1.401(6) . ?
C24 C27 1.499(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.414(6) . ?
C26 H26 0.9500 . ?
C27 O28 1.272(5) . ?
C27 O29 1.253(6) . ?
N31 N32 1.363(5) . ?
N31 C35 1.338(6) . ?
N32 C33 1.363(6) . ?
C33 C34 1.374(7) . ?
C33 C36 1.504(7) . ?
C34 C35 1.431(7) . ?
C34 C41 1.493(6) . ?
C35 C37 1.502(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C42 1.389(8) . ?
C41 C46 1.405(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.404(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(8) . ?
C44 C45 1.392(9) . ?
C44 C47 1.525(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.404(7) . ?
C46 H46 0.9500 . ?
C47 O48 1.269(6) . ?
C47 O49 1.260(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 N62 1.456(8) . ?
C51 N62 1.456(8) 4 ?
N61 N62 1.428(11) . ?
N61 C65 1.254(10) . ?
N61 Mn3B 2.267(10) . ?
N62 C63 1.316(9) . ?
C63 C64 1.319(11) . ?
C63 C66 1.624(10) . ?
C64 C65 1.394(13) . ?
C64 C71 1.514(11) . ?
C65 C67 1.566(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C72 1.338(9) . ?
C71 C76 1.344(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.385(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.345(6) . ?
C74 C75 1.333(10) . ?
C74 C77 1.493(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.408(13) . ?
C76 H76 0.9500 . ?
C77 O78 1.266(6) . ?
C77 O79 1.258(5) . ?
O81 C82 1.531(11) . ?
O81 C85 1.535(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.441(14) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.392(12) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.430(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
Mn3B O2 2.259(12) 4 ?
Mn3B O2 2.259(12) . ?
O2 C3 1.4368 . ?
O2 C6 1.4362 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5336 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5374 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5344 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

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
O29 Mn1 O29 180.0(2) 1_554 3_657 ?
O29 Mn1 O48 89.11(13) 1_554 1_455 ?
O29 Mn1 O48 89.11(13) 3_657 3_756 ?
O29 Mn1 O48 90.89(13) 1_554 3_756 ?
O29 Mn1 O48 90.89(13) 3_657 1_455 ?
O48 Mn1 O48 180.00(11) 1_455 3_756 ?
O79 Mn1 O29 94.15(16) . 1_554 ?
O79 Mn1 O29 94.15(16) 3_656 3_657 ?
O79 Mn1 O29 85.85(16) 3_656 1_554 ?
O79 Mn1 O29 85.85(16) . 3_657 ?
O79 Mn1 O48 90.62(13) . 3_756 ?
O79 Mn1 O48 89.39(13) 3_656 3_756 ?
O79 Mn1 O48 89.38(13) . 1_455 ?
O79 Mn1 O48 90.61(13) 3_656 1_455 ?
O79 Mn1 O79 180.0 . 3_656 ?
H1A C1 H1B 108.0 . . ?
N11 C1 H1A 109.4 . . ?
N11 C1 H1B 109.4 . . ?
N11 C1 N32 111.3(4) . . ?
N32 C1 H1A 109.4 . . ?
N32 C1 H1B 109.4 . . ?
N12 Mn2 C47 77.92(14) . 1_455 ?
N12 Mn2 O49 77.25(13) . 1_455 ?
O28 Mn2 N12 165.45(15) 1_554 . ?
O28 Mn2 N31 90.65(13) 1_554 . ?
O28 Mn2 C47 99.43(14) 1_554 1_455 ?
O28 Mn2 O48 99.17(12) 1_554 1_455 ?
O28 Mn2 O49 93.57(13) 1_554 1_455 ?
N31 Mn2 N12 81.05(13) . . ?
N31 Mn2 C47 132.22(15) . 1_455 ?
N31 Mn2 O49 105.06(13) . 1_455 ?
O48 Mn2 N12 85.36(12) 1_455 . ?
O48 Mn2 N31 159.63(14) 1_455 . ?
O48 Mn2 C47 28.61(15) 1_455 1_455 ?
O48 Mn2 O49 56.82(12) 1_455 1_455 ?
O49 Mn2 C47 28.37(14) 1_455 1_455 ?
O78 Mn2 N12 90.38(14) . . ?
O78 Mn2 O28 102.38(15) . 1_554 ?
O78 Mn2 N31 95.67(14) . . ?
O78 Mn2 C47 126.62(15) . 1_455 ?
O78 Mn2 O48 99.54(14) . 1_455 ?
O78 Mn2 O49 153.66(13) . 1_455 ?
N61 Mn3 Br2 102.4(3) . . ?
N61 Mn3 Br2 102.4(3) 4 . ?
N61 Mn3 N61 83.2(5) 4 . ?
N61 Mn3 O2 91.1(4) 4 4 ?
N61 Mn3 O2 167.7(5) 4 . ?
N61 Mn3 O2 167.7(5) . 4 ?
N61 Mn3 O2 91.1(4) . . ?
O2 Mn3 Br2 89.4(4) . . ?
O2 Mn3 Br2 89.4(4) 4 . ?
O2 Mn3 O2 92.3(7) 4 . ?
N12 N11 C1 118.8(3) . . ?
N12 N11 C15 111.4(4) . . ?
C15 N11 C1 129.8(4) . . ?
N11 N12 Mn2 119.9(3) . . ?
C13 N12 Mn2 132.6(3) . . ?
C13 N12 N11 106.3(3) . . ?
N12 C13 C14 110.2(4) . . ?
N12 C13 C16 121.8(4) . . ?
C14 C13 C16 128.0(4) . . ?
C13 C14 C21 128.0(5) . . ?
C15 C14 C13 105.7(4) . . ?
C15 C14 C21 126.3(4) . . ?
N11 C15 C14 106.4(4) . . ?
N11 C15 C17 121.5(5) . . ?
C14 C15 C17 132.1(4) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C14 119.8(4) . . ?
C22 C21 C26 119.2(4) . . ?
C26 C21 C14 121.0(4) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 C27 122.5(4) . . ?
C25 C24 C27 117.7(4) . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.2(4) . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 120.5(5) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
O28 C27 C24 117.5(4) . . ?
O29 C27 C24 117.3(4) . . ?
O29 C27 O28 125.2(4) . . ?
C27 O28 Mn2 128.4(3) . 1_556 ?
C27 O29 Mn1 142.7(3) . 1_556 ?
N32 N31 Mn2 123.3(3) . . ?
C35 N31 Mn2 128.0(3) . . ?
C35 N31 N32 107.0(4) . . ?
N31 N32 C1 117.2(3) . . ?
C33 N32 C1 130.6(4) . . ?
C33 N32 N31 111.2(4) . . ?
N32 C33 C34 106.7(4) . . ?
N32 C33 C36 122.2(4) . . ?
C34 C33 C36 131.1(4) . . ?
C33 C34 C35 106.5(4) . . ?
C33 C34 C41 128.8(4) . . ?
C35 C34 C41 124.7(5) . . ?
N31 C35 C34 108.7(4) . . ?
N31 C35 C37 121.4(4) . . ?
C34 C35 C37 129.9(4) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C34 119.2(5) . . ?
C42 C41 C46 118.9(5) . . ?
C46 C41 C34 121.9(5) . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.2(5) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.8(5) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 C45 121.3(5) . . ?
C43 C44 C47 118.2(5) . . ?
C45 C44 C47 120.6(5) . . ?
C44 C45 H45 120.5 . . ?
C44 C45 C46 118.9(5) . . ?
C46 C45 H45 120.5 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.6(6) . . ?
C45 C46 H46 119.7 . . ?
C44 C47 Mn2 169.5(4) . 1_655 ?
O48 C47 Mn2 55.7(2) . 1_655 ?
O48 C47 C44 117.4(4) . . ?
O49 C47 Mn2 67.3(2) . 1_655 ?
O49 C47 C44 120.1(5) . . ?
O49 C47 O48 122.5(4) . . ?
Mn2 O48 Mn1 107.68(14) 1_655 1_655 ?
C47 O48 Mn1 137.1(3) . 1_655 ?
C47 O48 Mn2 95.7(3) . 1_655 ?
C47 O49 Mn2 84.4(3) . 1_655 ?
H51A C51 H51B 108.7 . . ?
N62 C51 H51A 110.6 4 . ?
N62 C51 H51A 110.6 . . ?
N62 C51 H51B 110.6 4 . ?
N62 C51 H51B 110.6 . . ?
N62 C51 N62 105.8(8) 4 . ?
N62 N61 Mn3 113.6(6) . . ?
N62 N61 Mn3B 128.9(6) . . ?
C65 N61 Mn3 142.8(7) . . ?
C65 N61 N62 103.6(8) . . ?
C65 N61 Mn3B 125.3(7) . . ?
N61 N62 C51 118.2(9) . . ?
C63 N62 C51 134.6(11) . . ?
C63 N62 N61 107.2(6) . . ?
N62 C63 C64 111.8(8) . . ?
N62 C63 C66 122.6(7) . . ?
C64 C63 C66 125.2(7) . . ?
C63 C64 C65 102.3(8) . . ?
C63 C64 C71 129.0(9) . . ?
C65 C64 C71 128.6(9) . . ?
N61 C65 C64 115.0(9) . . ?
N61 C65 C67 120.3(9) . . ?
C64 C65 C67 124.5(8) . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C71 C64 120.8(6) . . ?
C72 C71 C76 116.6(7) . . ?
C76 C71 C64 122.6(7) . . ?
C71 C72 H72 119.8 . . ?
C71 C72 C73 120.4(5) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 118.2 . . ?
C74 C73 C72 123.7(5) . . ?
C74 C73 H73 118.2 . . ?
C73 C74 C77 123.5(5) . . ?
C75 C74 C73 115.6(6) . . ?
C75 C74 C77 120.5(5) . . ?
C74 C75 H75 119.4 . . ?
C74 C75 C76 121.1(7) . . ?
C76 C75 H75 119.4 . . ?
C71 C76 C75 122.0(8) . . ?
C71 C76 H76 119.0 . . ?
C75 C76 H76 119.0 . . ?
O78 C77 C74 117.2(4) . . ?
O79 C77 C74 117.6(4) . . ?
O79 C77 O78 125.3(5) . . ?
C77 O78 Mn2 126.2(3) . . ?
C77 O79 Mn1 145.2(4) . . ?
C82 O81 C85 102.5(7) . . ?
O81 C82 H82A 110.9 . . ?
O81 C82 H82B 110.9 . . ?
H82A C82 H82B 108.9 . . ?
C83 C82 O81 104.2(8) . . ?
C83 C82 H82A 110.9 . . ?
C83 C82 H82B 110.9 . . ?
C82 C83 H83A 110.2 . . ?
C82 C83 H83B 110.2 . . ?
H83A C83 H83B 108.5 . . ?
C84 C83 C82 107.5(9) . . ?
C84 C83 H83A 110.2 . . ?
C84 C83 H83B 110.2 . . ?
C83 C84 H84A 110.6 . . ?
C83 C84 H84B 110.6 . . ?
C83 C84 C85 105.8(7) . . ?
H84A C84 H84B 108.7 . . ?
C85 C84 H84A 110.6 . . ?
C85 C84 H84B 110.6 . . ?
O81 C85 H85A 110.4 . . ?
O81 C85 H85B 110.4 . . ?
C84 C85 O81 106.6(6) . . ?
C84 C85 H85A 110.4 . . ?
C84 C85 H85B 110.4 . . ?
H85A C85 H85B 108.6 . . ?
N61 Mn3B Br1 110.6(3) . . ?
N61 Mn3B Br1 110.6(3) 4 . ?
N61 Mn3B N61 76.7(5) 4 . ?
O2 Mn3B Br1 100.8(4) 4 . ?
O2 Mn3B Br1 100.8(4) . . ?
O2 Mn3B N61 148.2(5) 4 . ?
O2 Mn3B N61 87.4(4) 4 4 ?
O2 Mn3B N61 148.2(5) . 4 ?
O2 Mn3B N61 87.4(4) . . ?
O2 Mn3B O2 92.3(7) 4 . ?
C3 O2 Mn3 105.3(7) . . ?
C3 O2 Mn3B 125.8(8) . . ?
C6 O2 Mn3 135.2(8) . . ?
C6 O2 Mn3B 120.1(8) . . ?
C6 O2 C3 110.2 . . ?
O2 C3 H3A 110.5 . . ?
O2 C3 H3B 110.5 . . ?
O2 C3 C4 106.2 . . ?
H3A C3 H3B 108.7 . . ?
C4 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
C3 C4 H4A 111.4 . . ?
C3 C4 H4B 111.4 . . ?
C3 C4 C5 101.8 . . ?
H4A C4 H4B 109.3 . . ?
C5 C4 H4A 111.4 . . ?
C5 C4 H4B 111.4 . . ?
C4 C5 H5A 111.4 . . ?
C4 C5 H5B 111.4 . . ?
H5A C5 H5B 109.3 . . ?
C6 C5 C4 101.8 . . ?
C6 C5 H5A 111.4 . . ?
C6 C5 H5B 111.4 . . ?
O2 C6 C5 106.2 . . ?
O2 C6 H6A 110.5 . . ?
O2 C6 H6B 110.5 . . ?
C5 C6 H6A 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?

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
C1 N11 N12 Mn2 11.7(5) . . . . ?
C1 N11 N12 C13 -179.2(4) . . . . ?
C1 N11 C15 C14 179.3(4) . . . . ?
C1 N11 C15 C17 0.1(9) . . . . ?
C1 N32 C33 C34 168.9(5) . . . . ?
C1 N32 C33 C36 -10.2(8) . . . . ?
Mn2 N12 C13 C14 166.5(3) . . . . ?
Mn2 N12 C13 C16 -14.6(8) . . . . ?
Mn2 N31 N32 C1 -5.2(5) . . . . ?
Mn2 N31 N32 C33 164.5(3) . . . . ?
Mn2 N31 C35 C34 -163.7(3) . . . . ?
Mn2 N31 C35 C37 14.4(8) . . . . ?
Mn2 C47 O48 Mn1 -123.8(4) 1_655 . . 1_655 ?
Mn3 N61 N62 C51 -1.3(8) . . . . ?
Mn3 N61 N62 C63 179.3(4) . . . . ?
Mn3 N61 C65 C64 179.9(8) . . . . ?
Mn3 N61 C65 C67 5.0(16) . . . . ?
Mn3 O2 C3 C4 140.4(9) . . . . ?
Mn3 O2 C6 C5 -152.5(11) . . . . ?
N11 C1 N32 N31 67.3(5) . . . . ?
N11 C1 N32 C33 -100.1(5) . . . . ?
N11 N12 C13 C14 -0.6(5) . . . . ?
N11 N12 C13 C16 178.3(5) . . . . ?
N12 N11 C15 C14 -0.8(6) . . . . ?
N12 N11 C15 C17 -180.0(5) . . . . ?
N12 C13 C14 C15 0.1(6) . . . . ?
N12 C13 C14 C21 -177.7(5) . . . . ?
C13 C14 C15 N11 0.4(6) . . . . ?
C13 C14 C15 C17 179.4(7) . . . . ?
C13 C14 C21 C22 132.6(6) . . . . ?
C13 C14 C21 C26 -48.7(9) . . . . ?
C14 C21 C22 C23 179.1(6) . . . . ?
C14 C21 C26 C25 179.7(6) . . . . ?
C15 N11 N12 Mn2 -168.2(3) . . . . ?
C15 N11 N12 C13 0.9(5) . . . . ?
C15 C14 C21 C22 -44.7(9) . . . . ?
C15 C14 C21 C26 133.9(6) . . . . ?
C16 C13 C14 C15 -178.7(6) . . . . ?
C16 C13 C14 C21 3.5(9) . . . . ?
C21 C14 C15 N11 178.2(5) . . . . ?
C21 C14 C15 C17 -2.7(10) . . . . ?
C21 C22 C23 C24 -1.2(11) . . . . ?
C22 C21 C26 C25 -1.6(9) . . . . ?
C22 C23 C24 C25 3.2(10) . . . . ?
C22 C23 C24 C27 -178.4(6) . . . . ?
C23 C24 C25 C26 -4.4(9) . . . . ?
C23 C24 C27 O28 22.9(8) . . . . ?
C23 C24 C27 O29 -156.5(6) . . . . ?
C24 C25 C26 C21 3.6(9) . . . . ?
C24 C27 O28 Mn2 167.8(3) . . . 1_556 ?
C24 C27 O29 Mn1 -174.4(4) . . . 1_556 ?
C25 C24 C27 O28 -158.7(5) . . . . ?
C25 C24 C27 O29 21.8(8) . . . . ?
C26 C21 C22 C23 0.4(10) . . . . ?
C27 C24 C25 C26 177.2(5) . . . . ?
O28 C27 O29 Mn1 6.2(10) . . . 1_556 ?
O29 C27 O28 Mn2 -12.8(8) . . . 1_556 ?
N31 N32 C33 C34 1.0(5) . . . . ?
N31 N32 C33 C36 -178.1(5) . . . . ?
N32 C1 N11 N12 -70.9(5) . . . . ?
N32 C1 N11 C15 109.0(5) . . . . ?
N32 N31 C35 C34 1.3(5) . . . . ?
N32 N31 C35 C37 179.5(5) . . . . ?
N32 C33 C34 C35 -0.2(6) . . . . ?
N32 C33 C34 C41 -179.4(5) . . . . ?
C33 C34 C35 N31 -0.7(6) . . . . ?
C33 C34 C35 C37 -178.7(6) . . . . ?
C33 C34 C41 C42 131.1(6) . . . . ?
C33 C34 C41 C46 -50.7(9) . . . . ?
C34 C41 C42 C43 177.0(5) . . . . ?
C34 C41 C46 C45 -176.9(6) . . . . ?
C35 N31 N32 C1 -171.2(4) . . . . ?
C35 N31 N32 C33 -1.5(5) . . . . ?
C35 C34 C41 C42 -48.0(8) . . . . ?
C35 C34 C41 C46 130.2(7) . . . . ?
C36 C33 C34 C35 178.9(5) . . . . ?
C36 C33 C34 C41 -0.4(10) . . . . ?
C41 C34 C35 N31 178.5(5) . . . . ?
C41 C34 C35 C37 0.6(10) . . . . ?
C41 C42 C43 C44 -2.7(9) . . . . ?
C42 C41 C46 C45 1.3(10) . . . . ?
C42 C43 C44 C45 6.6(9) . . . . ?
C42 C43 C44 C47 -173.6(5) . . . . ?
C43 C44 C45 C46 -6.6(10) . . . . ?
C43 C44 C47 Mn2 -39(2) . . . 1_655 ?
C43 C44 C47 O48 7.8(7) . . . . ?
C43 C44 C47 O49 -172.0(5) . . . . ?
C44 C45 C46 C41 2.5(10) . . . . ?
C44 C47 O48 Mn1 65.4(6) . . . 1_655 ?
C44 C47 O48 Mn2 -170.8(4) . . . 1_655 ?
C44 C47 O49 Mn2 171.7(4) . . . 1_655 ?
C45 C44 C47 Mn2 140.9(18) . . . 1_655 ?
C45 C44 C47 O48 -172.5(5) . . . . ?
C45 C44 C47 O49 7.8(8) . . . . ?
C46 C41 C42 C43 -1.2(9) . . . . ?
C47 C44 C45 C46 173.6(6) . . . . ?
O48 C47 O49 Mn2 -8.0(4) . . . 1_655 ?
O49 C47 O48 Mn1 -114.8(4) . . . 1_655 ?
O49 C47 O48 Mn2 8.9(4) . . . 1_655 ?
C51 N62 C63 C64 -178.0(7) . . . . ?
C51 N62 C63 C66 -4.8(10) . . . . ?
N61 N62 C63 C64 1.3(8) . . . . ?
N61 N62 C63 C66 174.5(6) . . . . ?
N62 C51 N62 N61 -67.3(12) 4 . . . ?
N62 C51 N62 C63 111.9(10) 4 . . . ?
N62 N61 C65 C64 -1.6(10) . . . . ?
N62 N61 C65 C67 -176.5(8) . . . . ?
N62 C63 C64 C65 -2.1(8) . . . . ?
N62 C63 C64 C71 175.1(6) . . . . ?
C63 C64 C65 N61 2.3(10) . . . . ?
C63 C64 C65 C67 177.0(8) . . . . ?
C63 C64 C71 C72 83.0(10) . . . . ?
C63 C64 C71 C76 -96.1(13) . . . . ?
C64 C71 C72 C73 173.0(8) . . . . ?
C64 C71 C76 C75 -177.7(13) . . . . ?
C65 N61 N62 C51 179.6(7) . . . . ?
C65 N61 N62 C63 0.2(8) . . . . ?
C65 C64 C71 C72 -100.6(10) . . . . ?
C65 C64 C71 C76 80.4(14) . . . . ?
C66 C63 C64 C65 -175.0(6) . . . . ?
C66 C63 C64 C71 2.1(11) . . . . ?
C71 C64 C65 N61 -174.9(7) . . . . ?
C71 C64 C65 C67 -0.2(14) . . . . ?
C71 C72 C73 C74 7.2(10) . . . . ?
C72 C71 C76 C75 3(2) . . . . ?
C72 C73 C74 C75 -0.8(13) . . . . ?
C72 C73 C74 C77 -173.5(6) . . . . ?
C73 C74 C75 C76 -4.1(19) . . . . ?
C73 C74 C77 O78 13.6(8) . . . . ?
C73 C74 C77 O79 -166.9(6) . . . . ?
C74 C75 C76 C71 3(3) . . . . ?
C74 C77 O78 Mn2 -176.1(3) . . . . ?
C74 C77 O79 Mn1 165.8(5) . . . . ?
C75 C74 C77 O78 -158.7(9) . . . . ?
C75 C74 C77 O79 20.7(11) . . . . ?
C76 C71 C72 C73 -7.9(12) . . . . ?
C77 C74 C75 C76 168.8(12) . . . . ?
O78 C77 O79 Mn1 -14.8(9) . . . . ?
O79 C77 O78 Mn2 4.5(7) . . . . ?
O81 C82 C83 C84 33.0(10) . . . . ?
C82 O81 C85 C84 -6.7(9) . . . . ?
C82 C83 C84 C85 -38.2(9) . . . . ?
C83 C84 C85 O81 27.0(9) . . . . ?
C85 O81 C82 C83 -15.0(10) . . . . ?
Mn3B N61 N62 C51 16.2(10) . . . . ?
Mn3B N61 N62 C63 -163.3(5) . . . . ?
Mn3B N61 C65 C64 162.7(6) . . . . ?
Mn3B N61 C65 C67 -12.2(12) . . . . ?
Mn3B O2 C3 C4 145.6(10) . . . . ?
Mn3B O2 C6 C5 -171.1(9) . . . . ?
O2 C3 C4 C5 30.5 . . . . ?
C3 O2 C6 C5 -12.1 . . . . ?
C3 C4 C5 C6 -36.3 . . . . ?
C4 C5 C6 O2 30.6 . . . . ?
C6 O2 C3 C4 -11.9 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 280 electrons were 
found in a volume of 1134Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.875[C4H8O] per Asymmetric Unit 
which account for 280 electrons 
per unit cell.
;
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 0.353 0.250 -0.181 567.4 140.1 '3.5 THF'
2 -0.353 0.750 -0.018 567.4 140.8 '3.5 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT058_e190                
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this value.
;
_vrf_PLAT059_e190                
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: XDS does not provide this value.
;
####################################################################### 
# 
# 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_2_8
_database_code_depnum_ccdc_archive 'CCDC 2219973'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2023-07-09 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-07-09
_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         
'C40.75 H37.5 Br0.125 Mn2 N7.5 O6.25, 0.375(Br), C2 H3 N'
_chemical_formula_sum            'C42.75 H40.50 Br0.50 Mn2 N8.50 O6.25'
_chemical_formula_weight         923.17
_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 0.0032 0.0015 '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 -0.1750 2.4304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.2891 0.6903 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0057 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   12.4279(11)
_cell_length_b                   33.146(3)
_cell_length_c                   12.9816(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.071(8)
_cell_angle_gamma                90
_cell_volume                     5326.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    80094
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.856
_cell_measurement_theta_min      1.191
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1406
_diffrn_reflns_av_unetI/netI     0.4545
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            80094
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         35.856
_diffrn_reflns_theta_min         1.191
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Diamond Light Source, i19 beamline'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6791
_reflns_number_total             24499
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.016
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         24499
_refine_ls_number_restraints     125
_refine_ls_R_factor_all          0.3346
_refine_ls_R_factor_gt           0.1303
_refine_ls_restrained_S_all      0.912
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3507
_refine_ls_wR_factor_ref         0.3995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C2
 1.15 with sigma of 0.02
 C51-C52
 -1.35 with sigma of 0.02
 N51-C51
 1.15 with sigma of 0.02
 Mn1-C1B
 1.9 with sigma of 0.02
 Mn1-Br1A
 2.821 with sigma of 0.02
 Mn1-N1
 2.15 with sigma of 0.02
 N2-C4
 1.15 with sigma of 0.02
 C4-C5
 1.45 with sigma of 0.02
 N2-C5
 2.6 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N51 \\sim C51 \\sim C52: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Mn1 \\sim C1B \\sim O1B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Mn1 \\sim C5 \\sim C4 \\sim N2: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Mn1 \\sim N1 \\sim C2: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(N51) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C1B) \\sim Ueq, Uanis(O1B) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(N1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C52, C51, N51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Mn1, C1B, O1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Mn1, N1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Mn1, C5, C4, N2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Br1A, Mn1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Br2(0.375) C21A(0.5) H21A(0.5) C22B(0.5) H22B(0.5) C22A(0.5)
 H22A(0.5) C21B(0.5) H21B(0.5) C25B(0.5) H25B(0.5) C25A(0.5) H25A(0.5)
 C24A(0.5) H24A(0.5) C24B(0.5) H24B(0.5) H52A(0.5) H52B(0.5) H52C(0.5)
 H52D(0.5) H52E(0.5) H52F(0.5) H3B(0.5) H3C(0.5) Br1A(0.125) C1B(0.25) O1B(0.25)
 Fixed X: C1B(0.16549) O1B(0.124941)
 Fixed Y: C1B(0.24871) O1B(0.24862)
 Fixed Z: C4(-0.181709) C1B(-0.35745) O1B(-0.441299)
6.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C6(H6A,H6B)
6.b Me refined with riding coordinates:
 C3(H3A,H3B,H3C)
6.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C39(H39), C38(H38), C14(H14), C13(H13), C17(H17),
 C16(H16), C21A(H21A), C22B(H22B), C22A(H22A), C21B(H21B), C25B(H25B),
 C25A(H25A), C24A(H24A), C24B(H24B)
6.d Disordered Me refined with riding coordinates:
 C52(H52A,H52B,H52C,H52D,H52E,H52F)
6.e Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C36(H36A,H36B,H36C), C33(H33A,H33B,H33C), C8(H8A,H8B,
 H8C), C11(H11A,H11B,H11C), C28(H28A,H28B,H28C), C5(H5A,H5B,H5C)
;
_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
Mn3 Mn 0.80085(4) 0.57063(2) -0.09951(4) 0.0487(2) Uani 1 1 d . . . . .
Mn2 Mn 1.000000 0.500000 0.000000 0.0556(3) Uani 1 2 d S . P . .
Mn1 Mn 0.25252(19) 0.250000 -0.2136(3) 0.1865(10) Uani 1 2 d DS T P . .
O6 O -0.0265(2) 0.55618(9) 0.9032(2) 0.0630(7) Uani 1 1 d . . . . .
O3 O 0.7344(2) 0.51449(9) -0.1424(2) 0.0696(7) Uani 1 1 d . . . . .
O5 O 0.7972(3) 0.57388(12) 0.0621(2) 0.0902(11) Uani 1 1 d . . . . .
O7 O -0.0549(2) 0.62208(10) 0.9176(3) 0.0784(8) Uani 1 1 d . . . . .
N8 N 0.6233(2) 0.63543(10) 0.8186(2) 0.0573(8) Uani 1 1 d . . . . .
N7 N 0.6420(2) 0.60295(10) 0.8803(2) 0.0576(8) Uani 1 1 d . . . . .
Br2 Br 0.3043(7) 0.250000 0.3306(4) 0.434(5) Uani 0.75 2 d S T P A 2
N5 N 0.8064(3) 0.59072(10) 0.7318(2) 0.0610(8) Uani 1 1 d . . . . .
N6 N 0.7549(3) 0.62535(10) 0.6978(2) 0.0624(8) Uani 1 1 d . . . . .
O4 O 0.9047(4) 0.52449(12) 0.1138(3) 0.1097(14) Uani 1 1 d . . . . .
O2 O 0.8680(3) 0.47286(10) -0.0864(3) 0.0962(11) Uani 1 1 d . . . . .
C34 C 0.4633(3) 0.61575(13) 0.8571(3) 0.0683(11) Uani 1 1 d . . . . .
C35 C 0.5447(3) 0.58998(13) 0.9040(3) 0.0655(10) Uani 1 1 d . . . . .
C15 C 0.7081(4) 0.44351(12) -0.1676(3) 0.0726(12) Uani 1 1 d . . . . .
C19 C 0.8474(4) 0.55293(14) 0.1308(3) 0.0681(11) Uani 1 1 d . . . . .
C40 C 0.1242(3) 0.59999(14) 0.8902(4) 0.0729(12) Uani 1 1 d . . . . .
C31 C 0.7145(3) 0.65242(12) 0.7732(3) 0.0616(10) Uani 1 1 d . . . . .
H31A H 0.771544 0.657979 0.827239 0.074 Uiso 1 1 calc R U . . .
H31B H 0.693459 0.677766 0.739922 0.074 Uiso 1 1 calc R U . . .
C32 C 0.5159(3) 0.64378(15) 0.8015(3) 0.0712(11) Uani 1 1 d . . . . .
C43 C 0.0099(3) 0.59273(16) 0.9047(3) 0.0709(11) Uani 1 1 d . . . . .
C18 C 0.7750(4) 0.48053(13) -0.1287(3) 0.0657(11) Uani 1 1 d . . . . .
C41 C 0.1882(4) 0.56803(16) 0.8613(4) 0.0820(13) Uani 1 1 d . . . . .
H41 H 0.157244 0.542673 0.850144 0.098 Uiso 1 1 calc R U . . .
N4 N 0.4446(5) 0.28634(10) -0.3349(5) 0.1099(19) Uani 1 1 d . . . . .
C23 C 0.8126(4) 0.58332(16) 0.4486(3) 0.0775(13) Uani 1 1 d . . . . .
C29 C 0.8342(4) 0.57132(12) 0.6479(3) 0.0627(10) Uani 1 1 d . . . . .
C20 C 0.8365(4) 0.56361(15) 0.2412(3) 0.0707(12) Uani 1 1 d . . . . .
C37 C 0.3449(4) 0.61125(16) 0.8651(4) 0.0785(13) Uani 1 1 d . . . . .
C27 C 0.7499(4) 0.62753(16) 0.5926(4) 0.0837(14) Uani 1 1 d . . . . .
C42 C 0.2969(4) 0.57336(15) 0.8488(4) 0.0796(13) Uani 1 1 d . . . . .
H42 H 0.338085 0.551652 0.829555 0.095 Uiso 1 1 calc R U . . .
C26 C 0.8003(4) 0.59429(15) 0.5580(3) 0.0760(13) Uani 1 1 d . . . . .
C39 C 0.1709(4) 0.63743(16) 0.9063(5) 0.0928(16) Uani 1 1 d . . . . .
H39 H 0.128807 0.658911 0.925411 0.111 Uiso 1 1 calc R U . . .
C30 C 0.8924(5) 0.53287(16) 0.6569(4) 0.0908(16) Uani 1 1 d . . . . .
H30A H 0.937484 0.532263 0.720882 0.136 Uiso 1 1 calc R U . . .
H30B H 0.936390 0.530084 0.600161 0.136 Uiso 1 1 calc R U . . .
H30C H 0.841451 0.511064 0.655597 0.136 Uiso 1 1 calc R U . . .
C36 C 0.5350(4) 0.55424(19) 0.9722(5) 0.0955(16) Uani 1 1 d . . . . .
H36A H 0.540962 0.530006 0.932565 0.143 Uiso 1 1 calc R U . . .
H36B H 0.466216 0.554785 1.000402 0.143 Uiso 1 1 calc R U . . .
H36C H 0.591676 0.554895 1.027443 0.143 Uiso 1 1 calc R U . . .
N3 N 0.3777(5) 0.29480(15) -0.2527(5) 0.1154(18) Uani 1 1 d . . . . .
C6 C 0.4208(9) 0.250000 -0.3976(7) 0.118(3) Uani 1 2 d S T P . .
H6A H 0.345246 0.250000 -0.423847 0.141 Uiso 1 2 calc R U P . .
H6B H 0.464121 0.250000 -0.456146 0.141 Uiso 1 2 calc R U P . .
C12 C 0.5819(5) 0.37623(13) -0.2298(5) 0.0992(18) Uani 1 1 d . . . . .
C7 C 0.5208(5) 0.31347(13) -0.3329(5) 0.0940(18) Uani 1 1 d . . . . .
C33 C 0.4744(4) 0.68022(17) 0.7400(5) 0.0968(17) Uani 1 1 d . . . . .
H33A H 0.495483 0.704347 0.777447 0.145 Uiso 1 1 calc R U . . .
H33B H 0.397062 0.679000 0.729294 0.145 Uiso 1 1 calc R U . . .
H33C H 0.504364 0.680440 0.674346 0.145 Uiso 1 1 calc R U . . .
C9 C 0.5125(5) 0.33998(14) -0.2595(5) 0.0964(18) Uani 1 1 d . . . . .
C38 C 0.2816(4) 0.64376(16) 0.8944(5) 0.0942(16) Uani 1 1 d . . . . .
H38 H 0.312189 0.669150 0.905758 0.113 Uiso 1 1 calc R U . . .
C10 C 0.4208(5) 0.32739(18) -0.2073(6) 0.1084(19) Uani 1 1 d . . . . .
C14 C 0.6108(6) 0.44817(16) -0.2199(6) 0.124(3) Uani 1 1 d . . . . .
H14 H 0.585902 0.473977 -0.237035 0.149 Uiso 1 1 calc R U . . .
C13 C 0.5449(6) 0.41406(18) -0.2495(6) 0.138(3) Uani 1 1 d . . . . .
H13 H 0.476184 0.417904 -0.282511 0.166 Uiso 1 1 calc R U . . .
C17 C 0.6805(7) 0.37210(17) -0.1779(8) 0.175(5) Uani 1 1 d . . . . .
H17 H 0.705047 0.346473 -0.158432 0.211 Uiso 1 1 calc R U . . .
C16 C 0.7488(7) 0.40671(18) -0.1521(7) 0.150(4) Uani 1 1 d . . . . .
H16 H 0.820008 0.403228 -0.125007 0.180 Uiso 1 1 calc R U . . .
C8 C 0.6079(7) 0.31074(19) -0.4097(5) 0.126(2) Uani 1 1 d . . . . .
H8A H 0.666426 0.294221 -0.380919 0.189 Uiso 1 1 calc R U . . .
H8B H 0.634260 0.337296 -0.422957 0.189 Uiso 1 1 calc R U . . .
H8C H 0.577236 0.299017 -0.473316 0.189 Uiso 1 1 calc R U . . .
C11 C 0.3796(7) 0.3459(2) -0.1139(8) 0.148(3) Uani 1 1 d . . . . .
H11A H 0.311833 0.333689 -0.101479 0.222 Uiso 1 1 calc R U . . .
H11B H 0.369519 0.374318 -0.124803 0.222 Uiso 1 1 calc R U . . .
H11C H 0.430791 0.341520 -0.055147 0.222 Uiso 1 1 calc R U . . .
C28 C 0.6914(8) 0.6618(2) 0.5336(5) 0.148(3) Uani 1 1 d . . . . .
H28A H 0.622721 0.666156 0.560183 0.221 Uiso 1 1 calc R U . . .
H28B H 0.680606 0.654901 0.461590 0.221 Uiso 1 1 calc R U . . .
H28C H 0.734009 0.685912 0.541741 0.221 Uiso 1 1 calc R U . . .
C21A C 0.9252(7) 0.5594(3) 0.3203(6) 0.071(2) Uani 0.5 1 d . . P B 1
H21A H 0.991267 0.550184 0.301123 0.085 Uiso 0.5 1 calc R U P B 1
C22B C 0.7989(8) 0.5422(3) 0.4124(7) 0.081(3) Uani 0.5 1 d . . P B 2
H22B H 0.779591 0.522519 0.458466 0.097 Uiso 0.5 1 calc R U P B 2
C22A C 0.9165(7) 0.5684(3) 0.4224(6) 0.064(2) Uani 0.5 1 d . . P B 1
H22A H 0.974277 0.565136 0.472244 0.077 Uiso 0.5 1 calc R U P B 1
C21B C 0.8140(8) 0.5306(3) 0.3082(7) 0.075(2) Uani 0.5 1 d . . P B 2
H21B H 0.809596 0.503946 0.285740 0.091 Uiso 0.5 1 calc R U P B 2
C25B C 0.8290(11) 0.6004(4) 0.2692(7) 0.087(3) Uani 0.5 1 d . . P B 2
H25B H 0.826780 0.620587 0.219237 0.104 Uiso 0.5 1 calc R U P B 2
C25A C 0.7448(9) 0.5805(4) 0.2736(7) 0.093(4) Uani 0.5 1 d . . P B 1
H25A H 0.684749 0.584012 0.226359 0.111 Uiso 0.5 1 calc R U P B 1
C24A C 0.7394(9) 0.5926(5) 0.3749(7) 0.104(4) Uani 0.5 1 d . . P B 1
H24A H 0.680698 0.608019 0.390962 0.125 Uiso 0.5 1 calc R U P B 1
C24B C 0.8239(10) 0.6112(3) 0.3726(7) 0.079(3) Uani 0.5 1 d . . P B 2
H24B H 0.828404 0.638367 0.390498 0.095 Uiso 0.5 1 calc R U P B 2
N51 N 0.4497(12) 0.4606(4) 0.3686(9) 0.250(6) Uani 1 1 d D U . . .
C51 C 0.4934(14) 0.4298(4) 0.4000(9) 0.210(5) Uani 1 1 d D U . . .
C52 C 0.532(2) 0.4006(5) 0.4625(16) 0.373(14) Uani 1 1 d D U . . .
H52A H 0.565747 0.380392 0.422934 0.447 Uiso 0.5 1 calc R U P . .
H52B H 0.584780 0.411544 0.513580 0.447 Uiso 0.5 1 calc R U P . .
H52C H 0.474393 0.388581 0.496179 0.447 Uiso 0.5 1 calc R U P . .
H52D H 0.517533 0.406619 0.532195 0.447 Uiso 0.5 1 calc R U P . .
H52E H 0.498500 0.375467 0.441549 0.447 Uiso 0.5 1 calc R U P . .
H52F H 0.608887 0.398430 0.458949 0.447 Uiso 0.5 1 calc R U P . .
C3 C 0.301(3) 0.250000 0.139(3) 0.37(2) Uani 1 2 d S T P C 1
H3A H 0.364705 0.250000 0.186960 0.554 Uiso 1 2 calc R U P C 1
H3B H 0.258944 0.273648 0.150334 0.554 Uiso 0.5 1 calc R U P C 1
H3C H 0.258944 0.226352 0.150334 0.554 Uiso 0.5 1 calc R U P C 1
N2 N 0.1404(9) 0.2975(3) -0.1796(14) 0.271(6) Uani 1 1 d D U . D 1
C4 C 0.0638(12) 0.3180(5) -0.181709 0.341(9) Uani 1 1 d D U . D 1
C5 C -0.0297(13) 0.3398(6) -0.174(2) 0.396(15) Uani 1 1 d D U . D 1
H5A H -0.031438 0.362415 -0.220026 0.595 Uiso 1 1 calc R U . D 1
H5B H -0.031526 0.349334 -0.103983 0.595 Uiso 1 1 calc R U . D 1
H5C H -0.091247 0.322875 -0.191352 0.595 Uiso 1 1 calc R U . D 1
Br1A Br 0.1485(8) 0.250000 -0.4040(10) 0.263(5) Uani 0.25 2 d DS T P D 1
C1B C 0.165490 0.248710 -0.357450 0.52(5) Uani 0.5 2 d DS TU P D 2
O1B O 0.124941 0.248620 -0.441299 0.61(5) Uani 0.5 2 d S TU P D 2
N1 N 0.300(2) 0.250000 -0.0542(12) 0.281(9) Uani 1 2 d DS TU P C 1
C2 C 0.3350(9) 0.250000 0.0242(14) 0.134(4) Uani 1 2 d DS TU P C 1


_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
Mn3 O6 2.196(3) 1_654 ?
Mn3 O3 2.091(3) . ?
Mn3 O5 2.105(3) . ?
Mn3 O7 2.470(3) 1_654 ?
Mn3 N7 2.240(3) 1_554 ?
Mn3 N5 2.296(3) 1_554 ?
Mn2 O6 2.255(3) 3_666 ?
Mn2 O6 2.255(3) 1_654 ?
Mn2 O4 2.133(3) 3_765 ?
Mn2 O4 2.133(3) . ?
Mn2 O2 2.106(3) . ?
Mn2 O2 2.106(3) 3_765 ?
Mn1 N3 2.241(6) . ?
Mn1 N3 2.241(6) 4_565 ?
Mn1 N2 2.174(11) . ?
Mn1 N2 2.174(11) 4_565 ?
Mn1 Br1A 2.687(12) . ?
Mn1 C1B 2.074(3) . ?
Mn1 N1 2.101(15) . ?
O6 C43 1.293(6) . ?
O3 C18 1.240(5) . ?
O5 C19 1.252(5) . ?
O7 C43 1.283(6) . ?
N8 N7 1.350(4) . ?
N8 C31 1.438(5) . ?
N8 C32 1.361(5) . ?
N7 C35 1.345(5) . ?
N5 N6 1.368(4) . ?
N5 C29 1.335(5) . ?
N6 C31 1.450(5) . ?
N6 C27 1.364(6) . ?
O4 C19 1.214(5) . ?
O2 C18 1.260(5) . ?
C34 C35 1.420(6) . ?
C34 C32 1.377(6) . ?
C34 C37 1.491(6) . ?
C35 C36 1.490(7) . ?
C15 C18 1.542(6) . ?
C15 C14 1.343(7) . ?
C15 C16 1.329(7) . ?
C19 C20 1.494(6) . ?
C40 C43 1.470(6) . ?
C40 C41 1.395(7) . ?
C40 C39 1.378(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.513(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(7) . ?
N4 N3 1.436(8) . ?
N4 C6 1.469(6) . ?
N4 C7 1.305(7) . ?
C23 C26 1.488(6) . ?
C23 C22B 1.447(11) . ?
C23 C22A 1.450(10) . ?
C23 C24A 1.298(9) . ?
C23 C24B 1.368(11) . ?
C29 C26 1.426(6) . ?
C29 C30 1.465(6) . ?
C20 C21A 1.445(9) . ?
C20 C21B 1.441(11) . ?
C20 C25B 1.279(12) . ?
C20 C25A 1.370(10) . ?
C37 C42 1.398(7) . ?
C37 C38 1.407(7) . ?
C27 C26 1.363(7) . ?
C27 C28 1.518(7) . ?
C42 H42 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.414(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N3 C10 1.321(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C12 C9 1.509(7) . ?
C12 C13 1.352(8) . ?
C12 C17 1.352(8) . ?
C7 C9 1.307(8) . ?
C7 C8 1.538(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C9 C10 1.437(9) . ?
C38 H38 0.9300 . ?
C10 C11 1.490(10) . ?
C14 H14 0.9300 . ?
C14 C13 1.428(8) . ?
C13 H13 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.449(9) . ?
C16 H16 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.372(11) . ?
C22B H22B 0.9300 . ?
C22B C21B 1.434(13) . ?
C22A H22A 0.9300 . ?
C21B H21B 0.9300 . ?
C25B H25B 0.9300 . ?
C25B C24B 1.396(14) . ?
C25A H25A 0.9300 . ?
C25A C24A 1.381(14) . ?
C24A H24A 0.9300 . ?
C24B H24B 0.9300 . ?
N51 C51 1.209(13) . ?
C51 C52 1.328(14) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 H52D 0.9600 . ?
C52 H52E 0.9600 . ?
C52 H52F 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C2 1.59(4) . ?
N2 C4 1.168(12) . ?
C4 C5 1.380(14) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C1B O1B 1.15837(12) . ?
N1 C2 1.071(14) . ?

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
O6 Mn3 O7 56.53(10) 1_654 1_654 ?
O6 Mn3 N7 162.86(12) 1_654 1_554 ?
O6 Mn3 N5 88.07(11) 1_654 1_554 ?
O3 Mn3 O6 99.94(11) . 1_654 ?
O3 Mn3 O5 105.54(14) . . ?
O3 Mn3 O7 154.78(12) . 1_654 ?
O3 Mn3 N7 94.08(12) . 1_554 ?
O3 Mn3 N5 92.80(12) . 1_554 ?
O5 Mn3 O6 95.88(12) . 1_654 ?
O5 Mn3 O7 87.40(14) . 1_654 ?
O5 Mn3 N7 89.75(12) . 1_554 ?
O5 Mn3 N5 160.21(14) . 1_554 ?
N7 Mn3 O7 107.78(11) 1_554 1_654 ?
N7 Mn3 N5 81.40(11) 1_554 1_554 ?
N5 Mn3 O7 78.61(12) 1_554 1_654 ?
O6 Mn2 O6 180.00(8) 1_654 3_666 ?
O4 Mn2 O6 89.48(12) . 3_666 ?
O4 Mn2 O6 90.52(12) . 1_654 ?
O4 Mn2 O6 90.52(12) 3_765 3_666 ?
O4 Mn2 O6 89.48(12) 3_765 1_654 ?
O4 Mn2 O4 180.0(2) . 3_765 ?
O2 Mn2 O6 90.73(12) 3_765 1_654 ?
O2 Mn2 O6 89.27(12) 3_765 3_666 ?
O2 Mn2 O6 89.27(12) . 1_654 ?
O2 Mn2 O6 90.73(12) . 3_666 ?
O2 Mn2 O4 85.56(18) . 3_765 ?
O2 Mn2 O4 85.56(18) 3_765 . ?
O2 Mn2 O4 94.44(18) . . ?
O2 Mn2 O4 94.44(18) 3_765 3_765 ?
O2 Mn2 O2 180.00(13) 3_765 . ?
N3 Mn1 N3 83.0(3) 4_565 . ?
N3 Mn1 Br1A 94.5(2) . . ?
N3 Mn1 Br1A 94.5(2) 4_565 . ?
N2 Mn1 N3 175.1(4) 4_565 . ?
N2 Mn1 N3 92.1(3) 4_565 4_565 ?
N2 Mn1 N3 92.1(3) . . ?
N2 Mn1 N3 175.1(4) . 4_565 ?
N2 Mn1 N2 92.9(6) . 4_565 ?
N2 Mn1 Br1A 85.5(5) . . ?
N2 Mn1 Br1A 85.5(5) 4_565 . ?
C1B Mn1 N3 97.27(19) . . ?
C1B Mn1 N2 82.8(5) . 4_565 ?
N1 Mn1 N3 94.8(6) . . ?
N1 Mn1 N3 94.8(6) . 4_565 ?
N1 Mn1 N2 86.0(7) . 4_565 ?
N1 Mn1 N2 86.0(7) . . ?
N1 Mn1 Br1A 167.6(8) . . ?
Mn3 O6 Mn2 106.46(12) 1_456 1_456 ?
C43 O6 Mn3 97.8(2) . 1_456 ?
C43 O6 Mn2 137.1(2) . 1_456 ?
C18 O3 Mn3 128.6(3) . . ?
C19 O5 Mn3 128.9(3) . . ?
C43 O7 Mn3 85.6(3) . 1_456 ?
N7 N8 C31 117.0(3) . . ?
N7 N8 C32 112.0(3) . . ?
C32 N8 C31 130.6(3) . . ?
N8 N7 Mn3 123.7(2) . 1_556 ?
C35 N7 Mn3 128.4(3) . 1_556 ?
C35 N7 N8 106.2(3) . . ?
N6 N5 Mn3 119.8(2) . 1_556 ?
C29 N5 Mn3 132.0(2) . 1_556 ?
C29 N5 N6 106.8(3) . . ?
N5 N6 C31 118.8(3) . . ?
C27 N6 N5 110.2(3) . . ?
C27 N6 C31 131.0(3) . . ?
C19 O4 Mn2 142.4(3) . . ?
C18 O2 Mn2 141.9(3) . . ?
C35 C34 C37 125.4(4) . . ?
C32 C34 C35 106.1(4) . . ?
C32 C34 C37 128.4(4) . . ?
N7 C35 C34 109.3(4) . . ?
N7 C35 C36 120.8(4) . . ?
C34 C35 C36 129.9(4) . . ?
C14 C15 C18 120.6(4) . . ?
C16 C15 C18 119.6(4) . . ?
C16 C15 C14 119.7(4) . . ?
O5 C19 C20 118.1(4) . . ?
O4 C19 O5 124.4(4) . . ?
O4 C19 C20 117.5(4) . . ?
C41 C40 C43 119.3(4) . . ?
C39 C40 C43 121.8(4) . . ?
C39 C40 C41 118.9(4) . . ?
N8 C31 N6 111.5(3) . . ?
N8 C31 H31A 109.3 . . ?
N8 C31 H31B 109.3 . . ?
N6 C31 H31A 109.3 . . ?
N6 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
N8 C32 C34 106.3(3) . . ?
N8 C32 C33 122.1(4) . . ?
C34 C32 C33 131.3(4) . . ?
O6 C43 C40 119.5(4) . . ?
O7 C43 O6 119.4(4) . . ?
O7 C43 C40 121.1(4) . . ?
O3 C18 O2 126.3(4) . . ?
O3 C18 C15 118.3(4) . . ?
O2 C18 C15 115.4(4) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.2(5) . . ?
C42 C41 H41 119.4 . . ?
N3 N4 C6 118.1(7) . . ?
C7 N4 N3 108.5(5) . . ?
C7 N4 C6 133.3(8) . . ?
C22B C23 C26 121.4(5) . . ?
C22A C23 C26 118.5(5) . . ?
C24A C23 C26 121.4(6) . . ?
C24A C23 C22A 119.2(7) . . ?
C24B C23 C26 123.3(6) . . ?
C24B C23 C22B 114.8(6) . . ?
N5 C29 C26 109.3(3) . . ?
N5 C29 C30 121.0(3) . . ?
C26 C29 C30 129.6(4) . . ?
C21A C20 C19 122.1(5) . . ?
C21B C20 C19 116.0(5) . . ?
C25B C20 C19 120.9(6) . . ?
C25B C20 C21B 122.0(7) . . ?
C25A C20 C19 122.7(5) . . ?
C25A C20 C21A 115.1(6) . . ?
C42 C37 C34 119.3(4) . . ?
C42 C37 C38 119.2(4) . . ?
C38 C37 C34 121.4(5) . . ?
N6 C27 C28 121.5(4) . . ?
C26 C27 N6 107.8(4) . . ?
C26 C27 C28 130.7(5) . . ?
C41 C42 C37 120.3(5) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C29 C26 C23 127.1(4) . . ?
C27 C26 C23 126.9(4) . . ?
C27 C26 C29 105.9(4) . . ?
C40 C39 H39 119.4 . . ?
C40 C39 C38 121.2(5) . . ?
C38 C39 H39 119.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 N3 Mn1 119.8(4) . . ?
C10 N3 Mn1 134.6(6) . . ?
C10 N3 N4 104.6(6) . . ?
N4 C6 N4 110.1(6) 4_565 . ?
N4 C6 H6A 109.6 . . ?
N4 C6 H6A 109.6 4_565 . ?
N4 C6 H6B 109.6 . . ?
N4 C6 H6B 109.6 4_565 . ?
H6A C6 H6B 108.1 . . ?
C13 C12 C9 120.9(5) . . ?
C17 C12 C9 121.3(4) . . ?
C17 C12 C13 117.8(5) . . ?
N4 C7 C9 111.9(7) . . ?
N4 C7 C8 119.9(5) . . ?
C9 C7 C8 128.2(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C7 C9 C12 129.9(7) . . ?
C7 C9 C10 105.4(5) . . ?
C10 C9 C12 124.7(6) . . ?
C37 C38 C39 119.3(5) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
N3 C10 C9 109.5(6) . . ?
N3 C10 C11 123.0(7) . . ?
C9 C10 C11 127.4(5) . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 121.0(5) . . ?
C13 C14 H14 119.5 . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C12 C17 H17 119.3 . . ?
C12 C17 C16 121.5(5) . . ?
C16 C17 H17 119.3 . . ?
C15 C16 C17 119.0(6) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C21A H21A 118.5 . . ?
C22A C21A C20 123.0(7) . . ?
C22A C21A H21A 118.5 . . ?
C23 C22B H22B 118.8 . . ?
C21B C22B C23 122.5(8) . . ?
C21B C22B H22B 118.8 . . ?
C23 C22A H22A 121.7 . . ?
C21A C22A C23 116.7(7) . . ?
C21A C22A H22A 121.7 . . ?
C20 C21B H21B 122.8 . . ?
C22B C21B C20 114.5(8) . . ?
C22B C21B H21B 122.8 . . ?
C20 C25B H25B 119.0 . . ?
C20 C25B C24B 121.9(9) . . ?
C24B C25B H25B 119.0 . . ?
C20 C25A H25A 119.3 . . ?
C20 C25A C24A 121.5(8) . . ?
C24A C25A H25A 119.3 . . ?
C23 C24A C25A 122.9(9) . . ?
C23 C24A H24A 118.5 . . ?
C25A C24A H24A 118.5 . . ?
C23 C24B C25B 122.4(8) . . ?
C23 C24B H24B 118.8 . . ?
C25B C24B H24B 118.8 . . ?
N51 C51 C52 161.9(16) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H52D C52 H52E 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
C4 N2 Mn1 162.2(13) . . ?
N2 C4 C5 173.1(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1B C1B Mn1 174.29(7) . . ?
C2 N1 Mn1 172(3) . . ?
N1 C2 C3 141(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
Mn3 O6 C43 O7 8.9(4) 1_456 . . . ?
Mn3 O6 C43 C40 -170.3(4) 1_456 . . . ?
Mn3 O3 C18 O2 -1.2(7) . . . . ?
Mn3 O3 C18 C15 179.7(3) . . . . ?
Mn3 O5 C19 O4 -4.3(8) . . . . ?
Mn3 O5 C19 C20 175.4(3) . . . . ?
Mn3 O7 C43 O6 -7.8(4) 1_456 . . . ?
Mn3 O7 C43 C40 171.3(4) 1_456 . . . ?
Mn3 N7 C35 C34 -166.6(3) 1_556 . . . ?
Mn3 N7 C35 C36 14.8(7) 1_556 . . . ?
Mn3 N5 N6 C31 11.1(5) 1_556 . . . ?
Mn3 N5 N6 C27 -168.0(3) 1_556 . . . ?
Mn3 N5 C29 C26 166.8(3) 1_556 . . . ?
Mn3 N5 C29 C30 -14.3(7) 1_556 . . . ?
Mn2 O6 C43 O7 -115.7(4) 1_456 . . . ?
Mn2 O6 C43 C40 65.2(6) 1_456 . . . ?
Mn2 O4 C19 O5 24.7(10) . . . . ?
Mn2 O4 C19 C20 -155.0(5) . . . . ?
Mn2 O2 C18 O3 10.9(9) . . . . ?
Mn2 O2 C18 C15 -170.0(4) . . . . ?
Mn1 N3 C10 C9 169.4(4) . . . . ?
Mn1 N3 C10 C11 -8.4(10) . . . . ?
O5 C19 C20 C21A -144.7(6) . . . . ?
O5 C19 C20 C21B 132.3(6) . . . . ?
O5 C19 C20 C25B -35.9(10) . . . . ?
O5 C19 C20 C25A 30.8(10) . . . . ?
N8 N7 C35 C34 -1.2(5) . . . . ?
N8 N7 C35 C36 -179.8(5) . . . . ?
N7 N8 C31 N6 67.9(4) . . . . ?
N7 N8 C32 C34 1.5(5) . . . . ?
N7 N8 C32 C33 176.2(4) . . . . ?
N5 N6 C31 N8 -70.4(4) . . . . ?
N5 N6 C27 C26 -1.0(6) . . . . ?
N5 N6 C27 C28 176.6(6) . . . . ?
N5 C29 C26 C23 -178.4(5) . . . . ?
N5 C29 C26 C27 -1.1(6) . . . . ?
N6 N5 C29 C26 0.5(5) . . . . ?
N6 N5 C29 C30 179.4(4) . . . . ?
N6 C27 C26 C23 178.6(5) . . . . ?
N6 C27 C26 C29 1.2(6) . . . . ?
O4 C19 C20 C21A 35.1(8) . . . . ?
O4 C19 C20 C21B -47.9(7) . . . . ?
O4 C19 C20 C25B 143.8(8) . . . . ?
O4 C19 C20 C25A -149.4(9) . . . . ?
C34 C37 C42 C41 176.6(5) . . . . ?
C34 C37 C38 C39 -176.6(5) . . . . ?
C35 C34 C32 N8 -2.1(5) . . . . ?
C35 C34 C32 C33 -176.2(5) . . . . ?
C35 C34 C37 C42 -47.4(7) . . . . ?
C35 C34 C37 C38 129.0(6) . . . . ?
C15 C14 C13 C12 -3.3(13) . . . . ?
C19 C20 C21A C22A -178.9(7) . . . . ?
C19 C20 C21B C22B -177.1(6) . . . . ?
C19 C20 C25B C24B -176.9(9) . . . . ?
C19 C20 C25A C24A -175.6(11) . . . . ?
C40 C41 C42 C37 0.0(8) . . . . ?
C40 C39 C38 C37 0.2(9) . . . . ?
C31 N8 N7 Mn3 -7.2(5) . . . 1_556 ?
C31 N8 N7 C35 -173.5(4) . . . . ?
C31 N8 C32 C34 173.6(4) . . . . ?
C31 N8 C32 C33 -11.6(7) . . . . ?
C31 N6 C27 C26 -180.0(4) . . . . ?
C31 N6 C27 C28 -2.3(9) . . . . ?
C32 N8 N7 Mn3 166.1(3) . . . 1_556 ?
C32 N8 N7 C35 -0.2(4) . . . . ?
C32 N8 C31 N6 -103.9(5) . . . . ?
C32 C34 C35 N7 2.1(5) . . . . ?
C32 C34 C35 C36 -179.5(5) . . . . ?
C32 C34 C37 C42 129.9(6) . . . . ?
C32 C34 C37 C38 -53.7(8) . . . . ?
C43 C40 C41 C42 -178.7(5) . . . . ?
C43 C40 C39 C38 178.5(5) . . . . ?
C18 C15 C14 C13 -175.3(7) . . . . ?
C18 C15 C16 C17 172.8(8) . . . . ?
C41 C40 C43 O6 8.6(7) . . . . ?
C41 C40 C43 O7 -170.6(4) . . . . ?
C41 C40 C39 C38 -0.2(8) . . . . ?
N4 N3 C10 C9 0.7(6) . . . . ?
N4 N3 C10 C11 -177.1(6) . . . . ?
N4 C7 C9 C12 -179.6(4) . . . . ?
N4 C7 C9 C10 1.4(6) . . . . ?
C23 C22B C21B C20 -4.0(12) . . . . ?
C29 N5 N6 C31 179.4(4) . . . . ?
C29 N5 N6 C27 0.3(5) . . . . ?
C20 C21A C22A C23 -1.0(13) . . . . ?
C20 C25B C24B C23 -8.7(19) . . . . ?
C20 C25A C24A C23 -11(2) . . . . ?
C37 C34 C35 N7 179.9(4) . . . . ?
C37 C34 C35 C36 -1.7(9) . . . . ?
C37 C34 C32 N8 -179.8(4) . . . . ?
C37 C34 C32 C33 6.1(9) . . . . ?
C27 N6 C31 N8 108.5(5) . . . . ?
C42 C37 C38 C39 -0.2(8) . . . . ?
C26 C23 C22B C21B -177.8(7) . . . . ?
C26 C23 C22A C21A -178.7(7) . . . . ?
C26 C23 C24A C25A -175.5(12) . . . . ?
C26 C23 C24B C25B -176.1(9) . . . . ?
C39 C40 C43 O6 -170.1(5) . . . . ?
C39 C40 C43 O7 10.7(7) . . . . ?
C39 C40 C41 C42 0.1(8) . . . . ?
C30 C29 C26 C23 2.8(9) . . . . ?
C30 C29 C26 C27 -179.8(6) . . . . ?
N3 N4 C6 N4 -67.9(10) . . . 4_565 ?
N3 N4 C7 C9 -1.0(5) . . . . ?
N3 N4 C7 C8 177.3(5) . . . . ?
C6 N4 N3 Mn1 6.0(6) . . . . ?
C6 N4 N3 C10 176.8(5) . . . . ?
C6 N4 C7 C9 -176.9(5) . . . . ?
C6 N4 C7 C8 1.4(8) . . . . ?
C12 C9 C10 N3 179.7(5) . . . . ?
C12 C9 C10 C11 -2.7(10) . . . . ?
C12 C17 C16 C15 8.9(16) . . . . ?
C7 N4 N3 Mn1 -170.6(3) . . . . ?
C7 N4 N3 C10 0.2(6) . . . . ?
C7 N4 C6 N4 107.7(9) . . . 4_565 ?
C7 C9 C10 N3 -1.3(6) . . . . ?
C7 C9 C10 C11 176.4(7) . . . . ?
C9 C12 C13 C14 179.2(8) . . . . ?
C9 C12 C17 C16 178.1(9) . . . . ?
C38 C37 C42 C41 0.1(8) . . . . ?
C14 C15 C18 O3 3.6(8) . . . . ?
C14 C15 C18 O2 -175.6(6) . . . . ?
C14 C15 C16 C17 -9.4(13) . . . . ?
C13 C12 C9 C7 108.1(8) . . . . ?
C13 C12 C9 C10 -73.2(9) . . . . ?
C13 C12 C17 C16 -5.3(15) . . . . ?
C17 C12 C9 C7 -75.5(10) . . . . ?
C17 C12 C9 C10 103.3(9) . . . . ?
C17 C12 C13 C14 2.6(13) . . . . ?
C16 C15 C18 O3 -178.6(6) . . . . ?
C16 C15 C18 O2 2.2(8) . . . . ?
C16 C15 C14 C13 6.9(12) . . . . ?
C8 C7 C9 C12 2.2(9) . . . . ?
C8 C7 C9 C10 -176.8(5) . . . . ?
C28 C27 C26 C23 1.2(11) . . . . ?
C28 C27 C26 C29 -176.1(7) . . . . ?
C21A C20 C25A C24A 0.1(18) . . . . ?
C22B C23 C26 C29 38.3(9) . . . . ?
C22B C23 C26 C27 -138.5(7) . . . . ?
C22B C23 C24B C25B -4.1(15) . . . . ?
C22A C23 C26 C29 -46.6(8) . . . . ?
C22A C23 C26 C27 136.6(7) . . . . ?
C22A C23 C24A C25A 15(2) . . . . ?
C21B C20 C25B C24B 15.5(16) . . . . ?
C25B C20 C21B C22B -9.0(12) . . . . ?
C25A C20 C21A C22A 5.3(13) . . . . ?
C24A C23 C26 C29 144.3(10) . . . . ?
C24A C23 C26 C27 -32.5(12) . . . . ?
C24A C23 C22A C21A -9.3(13) . . . . ?
C24B C23 C26 C29 -150.2(8) . . . . ?
C24B C23 C26 C27 33.1(10) . . . . ?
C24B C23 C22B C21B 10.0(12) . . . . ?

_platon_squeeze_details          
;
The structure contains large accessible voids containing acetonitrile solvate
molecules and the remaining bromide counterion (0.125 Br).  Where these are 
well defined they have been modelled.  The removed electron density (344e per
unit cell; ca. 88 electrons per ASU) corresonds to ca. 16 CH3CN molecules or 
ca. 4 CH3CN per ASU. 
;
# SQUEEZE RESULTS (Version =  90522)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.156 0.250 0.628 687 172 ' '
2 -0.156 0.750 0.350 688 172 ' '
3 0.400 0.518 0.817 8 0 ' '
4 0.400 0.982 0.817 8 0 ' '
5 0.600 0.018 0.183 8 0 ' '
6 0.600 0.482 0.183 8 0 ' '

_platon_squeeze_void_probe_radius 1.20
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT026_2.8                 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        28% Check 
RESPONSE: This is data collected on a MOF sample that has been post-
synthetically metalated and then solvent exchanged from ethanol to 
acetonitrile to form the charge separated [Mn(CO)3(CH3CN)]Br complex.
These solvent enchanges and chemical modifications lead to a partial 
loss of crystallinity and very weak diffraction. This sample was further 
reacted by phootlysing the sample for 10 mins. The crystals are also
susceptible to shipping and needed to be frozen before shippign to i19.
The crystal is weakly diffracting as a result.
;
_vrf_PLAT058_2.8                 
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: This information is not provided.
;
_vrf_PLAT059_2.8                 
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: This information is not provided.
;
_vrf_PLAT242_2.8                 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C2 Check 
RESPONSE: The Mn1 coordination environment is disordered due to 
partial photolysis. There is the possibility of some disorder of the
CO that is not modelled.
;
####################################################################### 
# 
# 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_2_3
_database_code_depnum_ccdc_archive 'CCDC 2219974'
loop_
_audit_author_name
_audit_author_address
'Christopher Sumby'
;The University of Adelaide
Australia
;
_audit_update_record             
;
2023-07-09 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-07-09
_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         'C40 H34.25 Mn2 N6.5 O7.5, 0.375(Br), C2 H3 N'
_chemical_formula_sum            'C42 H35.75 Br0.50 Mn2 N7.50 O7.50'
_chemical_formula_weight         915.36
_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 0.0032 0.0015 '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 -0.1750 2.4304 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.2891 0.6903 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0057 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   12.4134(13)
_cell_length_b                   33.362(4)
_cell_length_c                   12.9953(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.565(9)
_cell_angle_gamma                90
_cell_volume                     5356.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    81242
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.835
_cell_measurement_theta_min      1.183
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1871
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1626
_diffrn_reflns_av_unetI/netI     0.3312
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            81242
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         35.835
_diffrn_reflns_theta_min         1.183
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Diamond Light Source, i19 beamline'
_diffrn_measurement_method       ?
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7008
_reflns_number_total             24595
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         24595
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.2576
_refine_ls_R_factor_gt           0.1209
_refine_ls_restrained_S_all      0.882
_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)+(0.1517P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3187
_refine_ls_wR_factor_ref         0.3530
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Mn1-O1
 2.95 with sigma of 0.02
 Mn1-N1
 2.2 with sigma of 0.02
 Mn1-O2
 2.95 with sigma of 0.02
 N1-C3
 1.15 with sigma of 0.02
 C3-C4
 1.45 with sigma of 0.02
 Mn1-C1
 1.8 with sigma of 0.02
 C13-C14A \\sim C13-C14B
 with sigma of 0.02
 C13-C13A \\sim C13-C13B
 with sigma of 0.02
 C11-C12A \\sim C11-C12B
 with sigma of 0.02
 C13A-C12A \\sim C13B-C12B
 with sigma of 0.02
 C13-C12A \\sim C13-C12B
 with sigma of 0.04
 C11-C14A \\sim C11-C14B
 with sigma of 0.04
 C11-C13A \\sim C11-C13B
 with sigma of 0.04
3. Restrained planarity
 C12A, C11, C15A, C14A, C13, C13A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Mn1 \\sim C2 \\sim O2: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C4 \\sim C3 \\sim N1: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
Mn1 \\sim N1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C1 \\sim O1 \\sim Mn1: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(O2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C15B) = Uanis(C14B)
Uanis(C1) = Uanis(O1)
5. Rigid body (RIGU) restrains
 C4, C3, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Mn1, C2, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Mn1, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15B, C14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13A, C12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C15B)=Sof(H15B)=Sof(C14B)=Sof(H14B)=Sof(C13B)=Sof(H13B)=Sof(C12B)=
 Sof(H12B)=1-FVAR(1)
 Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=
 Sof(H12A)=FVAR(1)
 Fixed Sof: H31A(0.75) C20A(0.5) H20A(0.5) C19A(0.5) H19A(0.5) C23A(0.5)
 H23A(0.5) C22A(0.5) H22A(0.5) C23B(0.5) H23B(0.5) C20B(0.5) H20B(0.5)
 C19B(0.5) H19B(0.5) C22B(0.5) H22B(0.5) Br1(0.375) H4A(0.5) H4B(0.5) H4C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C5(H5A,H5B)
7.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C37(H37), C40(H40), C36(H36), C15A(H15A), C20A(H20A), C14A(H14A),
 C19A(H19A), C13A(H13A), C12A(H12A), C23A(H23A), C22A(H22A), C23B(H23B),
 C20B(H20B), C19B(H19B), C22B(H22B), C15B(H15B), C14B(H14B), C13B(H13B),
 C12B(H12B)
7.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C7(H7A,H7B,
 H7C), C26(H26A,H26B,H26C), C10(H10A,H10B,H10C), C52(H52A,H52B,H52C), C4(H4A,
 H4B,H4C)
;
_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
Mn3 Mn 0.20197(4) 0.56907(2) 1.10082(4) 0.04253(18) Uani 1 1 d . . . . .
Mn2 Mn 0.000000 0.500000 1.000000 0.0483(2) Uani 1 2 d S . P . .
Mn1 Mn 0.74087(18) 0.250000 1.2122(2) 0.1745(10) Uani 1 2 d DS TU P . .
O8 O 1.0574(2) 0.62017(9) 0.0856(2) 0.0669(7) Uani 1 1 d . . . . .
O7 O 1.02980(19) 0.55470(8) 0.0982(2) 0.0564(6) Uani 1 1 d . . . . .
O6 O 0.2085(3) 0.57121(10) 0.9398(2) 0.0728(9) Uani 1 1 d . . . . .
O4 O 0.2683(2) 0.51329(8) 1.1475(2) 0.0616(7) Uani 1 1 d . . . . .
N7 N 0.3803(2) 0.63337(9) 0.1862(2) 0.0469(7) Uani 1 1 d . . . . .
N4 N 0.1965(2) 0.58904(9) 0.2700(2) 0.0505(7) Uani 1 1 d . . . . .
N6 N 0.3610(2) 0.60087(9) 0.1229(2) 0.0514(7) Uani 1 1 d . . . . .
N5 N 0.2476(3) 0.62346(9) 0.3043(2) 0.0532(7) Uani 1 1 d . . . . .
O5 O 0.0857(3) 0.52687(12) 0.8847(2) 0.0995(13) Uani 1 1 d . . . . .
O3 O 0.1377(3) 0.47357(10) 1.0792(3) 0.0983(13) Uani 1 1 d . . . . .
C13 C 0.2927(3) 0.44369(12) 1.1662(3) 0.0600(10) Uani 1 1 d D . . . .
C33 C 0.4579(3) 0.58791(13) 0.1022(3) 0.0603(10) Uani 1 1 d . . . . .
C21 C 0.1876(4) 0.58252(15) 0.5525(3) 0.0656(11) Uani 1 1 d . . . . .
C30 C 0.4857(3) 0.64202(12) 0.2024(3) 0.0589(9) Uani 1 1 d . . . . .
C17 C 0.1532(3) 0.55205(13) 0.8706(3) 0.0573(9) Uani 1 1 d . . . . .
C32 C 0.5417(3) 0.61329(13) 0.1503(4) 0.0640(10) Uani 1 1 d . . . . .
C16 C 0.2294(3) 0.47940(11) 1.1273(3) 0.0519(8) Uani 1 1 d . . . . .
N3 N 0.5560(4) 0.28583(10) 1.3311(4) 0.0947(16) Uani 1 1 d . . . . .
C27 C 0.1691(3) 0.56968(12) 0.3552(3) 0.0537(9) Uani 1 1 d . . . . .
C41 C 0.9954(3) 0.59108(14) 0.0990(3) 0.0625(10) Uani 1 1 d . . . . .
C29 C 0.2882(3) 0.65007(11) 0.2304(3) 0.0521(8) Uani 1 1 d . . . . .
H29A H 0.309151 0.675807 0.264580 0.063 Uiso 1 1 calc R U . . .
H29B H 0.230116 0.655644 0.174462 0.063 Uiso 1 1 calc R U . . .
C38 C 0.8796(3) 0.59843(15) 0.1175(4) 0.0746(13) Uani 1 1 d . . . . .
C25 C 0.2529(4) 0.62654(14) 0.4102(3) 0.0651(11) Uani 1 1 d . . . . .
C18 C 0.1676(3) 0.56216(12) 0.7601(3) 0.0554(9) Uani 1 1 d . . . . .
C39 C 0.8172(3) 0.56631(14) 0.1478(4) 0.0679(11) Uani 1 1 d . . . . .
H39 H 0.848965 0.540645 0.160101 0.081 Uiso 1 1 calc R U . . .
C28 C 0.1090(4) 0.53152(14) 0.3460(3) 0.0708(12) Uani 1 1 d . . . . .
H28A H 0.062571 0.531094 0.280518 0.106 Uiso 1 1 calc R U . . .
H28B H 0.064199 0.528949 0.403682 0.106 Uiso 1 1 calc R U . . .
H28C H 0.160296 0.509145 0.347518 0.106 Uiso 1 1 calc R U . . .
C24 C 0.2023(3) 0.59276(14) 0.4456(3) 0.0634(11) Uani 1 1 d . . . . .
C37 C 0.8340(4) 0.63595(15) 0.1071(5) 0.0894(16) Uani 1 1 d . . . . .
H37 H 0.877979 0.658204 0.092843 0.107 Uiso 1 1 calc R U . . .
C35 C 0.6585(3) 0.60966(14) 0.1436(4) 0.0712(12) Uani 1 1 d . . . . .
C40 C 0.7078(4) 0.57236(15) 0.1596(4) 0.0783(14) Uani 1 1 d . . . . .
H40 H 0.665634 0.550369 0.179249 0.094 Uiso 1 1 calc R U . . .
C5 C 0.5800(9) 0.250000 1.3931(7) 0.118(4) Uani 1 2 d S T P . .
H5A H 0.657415 0.250000 1.420009 0.142 Uiso 1 2 calc R U P . .
H5B H 0.536195 0.250000 1.452772 0.142 Uiso 1 2 calc R U P . .
C31 C 0.5295(4) 0.67699(17) 0.2677(4) 0.0896(16) Uani 1 1 d . . . . .
H31A H 0.520784 0.671617 0.340544 0.134 Uiso 0.75 1 calc R U P . .
H31B H 0.489681 0.701378 0.245720 0.134 Uiso 1 1 calc R U . . .
H31C H 0.606461 0.680648 0.259077 0.134 Uiso 1 1 calc R U . . .
C11 C 0.4213(4) 0.37561(12) 1.2243(4) 0.0728(12) Uani 1 1 d D . . . .
C34 C 0.4697(4) 0.55358(16) 0.0346(4) 0.0797(14) Uani 1 1 d . . . . .
H34A H 0.485202 0.529508 0.076693 0.120 Uiso 1 1 calc R U . . .
H34B H 0.529327 0.558493 -0.007925 0.120 Uiso 1 1 calc R U . . .
H34C H 0.402389 0.549677 -0.010261 0.120 Uiso 1 1 calc R U . . .
N2 N 0.6213(4) 0.29311(13) 1.2510(5) 0.1054(16) Uani 1 1 d . . . . .
C6 C 0.4797(5) 0.31287(12) 1.3310(4) 0.0847(16) Uani 1 1 d . . . . .
C8 C 0.4887(5) 0.33931(14) 1.2540(4) 0.0871(16) Uani 1 1 d . . . . .
C36 C 0.7222(4) 0.64199(18) 0.1172(5) 0.0947(17) Uani 1 1 d . . . . .
H36 H 0.690865 0.667803 0.106123 0.114 Uiso 1 1 calc R U . . .
C9 C 0.5789(5) 0.32623(14) 1.2061(5) 0.0989(19) Uani 1 1 d . . . . .
C7 C 0.3945(6) 0.31140(17) 1.4091(5) 0.110(2) Uani 1 1 d . . . . .
H7A H 0.328858 0.298269 1.377272 0.165 Uiso 1 1 calc R U . . .
H7B H 0.376992 0.338744 1.429424 0.165 Uiso 1 1 calc R U . . .
H7C H 0.423157 0.296249 1.470273 0.165 Uiso 1 1 calc R U . . .
C26 C 0.3067(6) 0.6599(2) 0.4681(4) 0.116(3) Uani 1 1 d . . . . .
H26A H 0.385309 0.657186 0.468346 0.174 Uiso 1 1 calc R U . . .
H26B H 0.287183 0.659599 0.539405 0.174 Uiso 1 1 calc R U . . .
H26C H 0.283470 0.685358 0.435236 0.174 Uiso 1 1 calc R U . . .
C10 C 0.6245(6) 0.3446(2) 1.1128(7) 0.135(3) Uani 1 1 d . . . . .
H10A H 0.698419 0.334820 1.108774 0.203 Uiso 1 1 calc R U . . .
H10B H 0.625309 0.373830 1.119461 0.203 Uiso 1 1 calc R U . . .
H10C H 0.579183 0.336913 1.049919 0.203 Uiso 1 1 calc R U . . .
C15A C 0.4617(8) 0.4155(3) 1.2382(11) 0.080(3) Uani 0.561(18) 1 d . . P A 1
H15A H 0.534486 0.419297 1.266387 0.096 Uiso 0.561(18) 1 calc R U P A 1
C20A C 0.0871(5) 0.5677(2) 0.5808(4) 0.0430(15) Uani 0.5 1 d . . P B 1
H20A H 0.026711 0.565281 0.530347 0.052 Uiso 0.5 1 calc R U P B 1
C14A C 0.3983(7) 0.4488(3) 1.2120(8) 0.066(3) Uani 0.561(18) 1 d D . P A 1
H14A H 0.426490 0.475018 1.225113 0.080 Uiso 0.561(18) 1 calc R U P A 1
C19A C 0.0782(5) 0.5571(2) 0.6820(4) 0.0389(14) Uani 0.5 1 d . . P B 1
H19A H 0.012038 0.546147 0.700499 0.047 Uiso 0.5 1 calc R U P B 1
C13A C 0.2479(10) 0.4055(3) 1.1618(13) 0.091(4) Uani 0.561(18) 1 d D . P A 1
H13A H 0.172837 0.402105 1.141482 0.110 Uiso 0.561(18) 1 calc R U P A 1
C12A C 0.3121(9) 0.3724(3) 1.1867(12) 0.100(5) Uani 0.561(18) 1 d D . P A 1
H12A H 0.280876 0.346513 1.178070 0.120 Uiso 0.561(18) 1 calc R U P A 1
C23A C 0.2603(6) 0.5779(3) 0.7276(5) 0.060(2) Uani 0.5 1 d . . P B 1
H23A H 0.318839 0.583254 0.778303 0.073 Uiso 0.5 1 calc R U P B 1
C22A C 0.2735(6) 0.5861(4) 0.6306(6) 0.065(2) Uani 0.5 1 d . . P B 1
H22A H 0.342392 0.594612 0.613039 0.078 Uiso 0.5 1 calc R U P B 1
C23B C 0.1671(12) 0.5986(4) 0.7279(8) 0.100(4) Uani 0.5 1 d . . P B 2
H23B H 0.151126 0.620016 0.772269 0.120 Uiso 0.5 1 calc R U P B 2
C20B C 0.2036(9) 0.5394(4) 0.5909(9) 0.087(3) Uani 0.5 1 d . . P B 2
H20B H 0.222061 0.518726 0.545641 0.105 Uiso 0.5 1 calc R U P B 2
C19B C 0.1902(9) 0.5313(4) 0.6942(9) 0.091(3) Uani 0.5 1 d . . P B 2
H19B H 0.196729 0.504603 0.719394 0.110 Uiso 0.5 1 calc R U P B 2
C22B C 0.1899(16) 0.6062(4) 0.6287(8) 0.131(7) Uani 0.5 1 d . . P B 2
H22B H 0.210267 0.633016 0.615199 0.157 Uiso 0.5 1 calc R U P B 2
Br1 Br 0.6937(4) 0.250000 0.6739(2) 0.274(2) Uani 0.75 2 d S T P C 2
C52 C 0.5494(9) 0.4636(3) 0.6272(7) 0.166(4) Uani 1 1 d . . . . .
H52A H 0.594541 0.475444 0.577260 0.249 Uiso 1 1 calc R U . . .
H52B H 0.593270 0.459391 0.693183 0.249 Uiso 1 1 calc R U . . .
H52C H 0.489456 0.481818 0.637643 0.249 Uiso 1 1 calc R U . . .
C51 C 0.5099(8) 0.4285(4) 0.5911(8) 0.149(4) Uani 1 1 d . . . . .
N51 N 0.4719(16) 0.3987(3) 0.5424(14) 0.308(10) Uani 1 1 d . . . . .
C1 C 0.8513(16) 0.2872(5) 1.194(3) 0.314(7) Uani 1 1 d D U . . .
C2 C 0.8418(13) 0.250000 1.386(3) 0.206(10) Uani 1 2 d S TU P . .
O2 O 0.861(2) 0.250000 1.4190(18) 0.312(14) Uani 1 2 d DS TU P . .
O1 O 0.9091(12) 0.3140(4) 1.1718(15) 0.314(7) Uani 1 1 d D U . . .
N1 N 0.6573(19) 0.250000 1.0415(14) 0.326(14) Uani 1 2 d DS TU P . .
C3 C 0.677(2) 0.250000 0.952(2) 0.320(14) Uani 1 2 d DS TU P . .
C4 C 0.756(2) 0.250000 0.864(2) 0.324(14) Uani 1 2 d DS TU P . .
H4A H 0.749264 0.224493 0.826278 0.486 Uiso 0.5 1 calc R U P D -1
H4B H 0.830369 0.253409 0.894693 0.486 Uiso 0.5 1 calc R U P D -1
H4C H 0.736751 0.272098 0.815724 0.486 Uiso 0.5 1 calc R U P D -1
C15B C 0.4228(17) 0.4070(4) 1.2856(14) 0.094(6) Uani 0.439(18) 1 d . . P A 2
H15B H 0.472335 0.407496 1.346054 0.112 Uiso 0.439(18) 1 calc R U P A 2
C14B C 0.3511(16) 0.4408(3) 1.2637(13) 0.094(6) Uani 0.439(18) 1 d D . P A 2
H14B H 0.343828 0.460717 1.314785 0.112 Uiso 0.439(18) 1 calc R U P A 2
C13B C 0.2904(16) 0.4087(3) 1.1052(14) 0.094(7) Uani 0.439(18) 1 d D . P A 2
H13B H 0.238303 0.406966 1.046878 0.113 Uiso 0.439(18) 1 calc R U P A 2
C12B C 0.3618(16) 0.3761(4) 1.1265(12) 0.096(6) Uani 0.439(18) 1 d D . P A 2
H12B H 0.369251 0.355527 1.077137 0.115 Uiso 0.439(18) 1 calc R U P A 2


_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
Mn3 O8 2.469(3) 1_456 ?
Mn3 O7 2.187(3) 1_456 ?
Mn3 O6 2.103(3) . ?
Mn3 O4 2.101(3) . ?
Mn3 N4 2.304(3) 1_556 ?
Mn3 N6 2.235(3) 1_556 ?
Mn2 O7 2.237(3) 1_456 ?
Mn2 O7 2.237(3) 3_666 ?
Mn2 O5 2.119(3) 3_567 ?
Mn2 O5 2.119(3) . ?
Mn2 O3 2.102(3) . ?
Mn2 O3 2.102(3) 3_567 ?
Mn1 N2 2.161(6) . ?
Mn1 N2 2.161(6) 4_565 ?
Mn1 C1 1.880(17) 4_565 ?
Mn1 C1 1.880(17) . ?
Mn1 C2 2.47(3) . ?
Mn1 N1 2.357(17) . ?
O8 C41 1.261(5) . ?
O7 C41 1.287(5) . ?
O6 C17 1.253(5) . ?
O4 C16 1.247(4) . ?
N7 N6 1.368(4) . ?
N7 C30 1.336(5) . ?
N7 C29 1.441(5) . ?
N4 N5 1.366(4) . ?
N4 C27 1.354(5) . ?
N6 C33 1.331(5) . ?
N5 C29 1.435(5) . ?
N5 C25 1.375(5) . ?
O5 C17 1.213(5) . ?
O3 C16 1.260(5) . ?
C13 C16 1.488(5) . ?
C13 C14A 1.397(9) . ?
C13 C13A 1.389(10) . ?
C13 C14B 1.401(11) . ?
C13 C13B 1.409(11) . ?
C33 C32 1.436(6) . ?
C33 C34 1.459(6) . ?
C21 C24 1.459(6) . ?
C21 C20A 1.422(7) . ?
C21 C22A 1.404(8) . ?
C21 C20B 1.528(13) . ?
C21 C22B 1.265(13) . ?
C30 C32 1.397(6) . ?
C30 C31 1.512(6) . ?
C17 C18 1.503(5) . ?
C32 C35 1.466(6) . ?
N3 C5 1.456(6) . ?
N3 N2 1.400(8) . ?
N3 C6 1.308(7) . ?
C27 C28 1.475(6) . ?
C27 C24 1.431(5) . ?
C41 C38 1.500(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C38 C39 1.401(7) . ?
C38 C37 1.375(7) . ?
C25 C24 1.390(6) . ?
C25 C26 1.468(6) . ?
C18 C19A 1.439(7) . ?
C18 C23A 1.368(8) . ?
C18 C23B 1.287(13) . ?
C18 C19B 1.385(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C36 1.422(7) . ?
C35 C40 1.393(7) . ?
C35 C36 1.399(7) . ?
C40 H40 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C11 C8 1.501(7) . ?
C11 C15A 1.427(11) . ?
C11 C12A 1.400(10) . ?
C11 C15B 1.314(14) . ?
C11 C12B 1.407(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N2 C9 1.334(7) . ?
C6 C8 1.346(8) . ?
C6 C7 1.536(9) . ?
C8 C9 1.402(9) . ?
C36 H36 0.9500 . ?
C9 C10 1.515(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15A H15A 0.9500 . ?
C15A C14A 1.386(11) . ?
C20A H20A 0.9500 . ?
C20A C19A 1.378(8) . ?
C14A H14A 0.9500 . ?
C19A H19A 0.9500 . ?
C13A H13A 0.9500 . ?
C13A C12A 1.381(12) . ?
C12A H12A 0.9500 . ?
C23A H23A 0.9500 . ?
C23A C22A 1.316(11) . ?
C22A H22A 0.9500 . ?
C23B H23B 0.9500 . ?
C23B C22B 1.370(15) . ?
C20B H20B 0.9500 . ?
C20B C19B 1.395(15) . ?
C19B H19B 0.9500 . ?
C22B H22B 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C51 1.339(14) . ?
C51 N51 1.245(15) . ?
C1 O1 1.20(2) . ?
N1 C3 1.215(18) . ?
C3 C4 1.576(18) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C15B H15B 0.9500 . ?
C15B C14B 1.447(16) . ?
C14B H14B 0.9500 . ?
C13B H13B 0.9500 . ?
C13B C12B 1.413(13) . ?
C12B H12B 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
O7 Mn3 O8 56.55(10) 1_456 1_456 ?
O7 Mn3 N4 87.67(10) 1_456 1_556 ?
O7 Mn3 N6 162.86(11) 1_456 1_556 ?
O6 Mn3 O8 89.71(12) . 1_456 ?
O6 Mn3 O7 97.11(11) . 1_456 ?
O6 Mn3 N4 161.23(12) . 1_556 ?
O6 Mn3 N6 89.58(11) . 1_556 ?
O4 Mn3 O8 153.66(11) . 1_456 ?
O4 Mn3 O7 99.51(11) . 1_456 ?
O4 Mn3 O6 105.42(13) . . ?
O4 Mn3 N4 91.57(11) . 1_556 ?
O4 Mn3 N6 93.85(11) . 1_556 ?
N4 Mn3 O8 77.77(11) 1_556 1_456 ?
N6 Mn3 O8 107.96(11) 1_556 1_456 ?
N6 Mn3 N4 81.23(10) 1_556 1_556 ?
O7 Mn2 O7 180.00(8) 1_456 3_666 ?
O5 Mn2 O7 90.49(12) . 3_666 ?
O5 Mn2 O7 90.49(12) 3_567 1_456 ?
O5 Mn2 O7 89.51(12) 3_567 3_666 ?
O5 Mn2 O7 89.51(12) . 1_456 ?
O5 Mn2 O5 180.0(2) . 3_567 ?
O3 Mn2 O7 91.07(11) 3_567 1_456 ?
O3 Mn2 O7 88.93(11) 3_567 3_666 ?
O3 Mn2 O7 91.07(11) . 3_666 ?
O3 Mn2 O7 88.93(11) . 1_456 ?
O3 Mn2 O5 94.78(18) . . ?
O3 Mn2 O5 85.22(18) 3_567 . ?
O3 Mn2 O5 85.22(18) . 3_567 ?
O3 Mn2 O5 94.78(18) 3_567 3_567 ?
O3 Mn2 O3 180.0 3_567 . ?
N2 Mn1 N2 83.4(3) 4_565 . ?
N2 Mn1 C2 95.0(5) . . ?
N2 Mn1 C2 95.0(5) 4_565 . ?
N2 Mn1 N1 88.3(5) . . ?
N2 Mn1 N1 88.3(5) 4_565 . ?
C1 Mn1 N2 96.6(7) . . ?
C1 Mn1 N2 173.4(11) . 4_565 ?
C1 Mn1 N2 173.4(11) 4_565 . ?
C1 Mn1 N2 96.6(7) 4_565 4_565 ?
C1 Mn1 C1 82.6(14) 4_565 . ?
C1 Mn1 C2 78.5(11) 4_565 . ?
C1 Mn1 C2 78.5(11) . . ?
C1 Mn1 N1 98.3(11) . . ?
C1 Mn1 N1 98.3(11) 4_565 . ?
N1 Mn1 C2 175.7(9) . . ?
C41 O8 Mn3 84.6(2) . 1_654 ?
Mn3 O7 Mn2 107.17(11) 1_654 1_654 ?
C41 O7 Mn3 96.8(2) . 1_654 ?
C41 O7 Mn2 137.5(2) . 1_654 ?
C17 O6 Mn3 128.7(3) . . ?
C16 O4 Mn3 127.6(2) . . ?
N6 N7 C29 116.5(3) . . ?
C30 N7 N6 112.2(3) . . ?
C30 N7 C29 131.1(3) . . ?
N5 N4 Mn3 120.0(2) . 1_554 ?
C27 N4 Mn3 132.5(2) . 1_554 ?
C27 N4 N5 106.2(3) . . ?
N7 N6 Mn3 123.7(2) . 1_554 ?
C33 N6 Mn3 128.7(3) . 1_554 ?
C33 N6 N7 105.6(3) . . ?
N4 N5 C29 118.9(3) . . ?
N4 N5 C25 111.5(3) . . ?
C25 N5 C29 129.6(3) . . ?
C17 O5 Mn2 143.3(3) . . ?
C16 O3 Mn2 146.2(3) . . ?
C14A C13 C16 119.3(5) . . ?
C13A C13 C16 121.6(5) . . ?
C13A C13 C14A 119.1(6) . . ?
C14B C13 C16 125.0(6) . . ?
C14B C13 C13B 115.5(7) . . ?
C13B C13 C16 119.4(5) . . ?
N6 C33 C32 110.6(3) . . ?
N6 C33 C34 121.4(4) . . ?
C32 C33 C34 127.9(4) . . ?
C24 C21 C20B 120.5(5) . . ?
C20A C21 C24 121.4(4) . . ?
C22A C21 C24 120.8(5) . . ?
C22A C21 C20A 117.8(5) . . ?
C22B C21 C24 127.1(7) . . ?
C22B C21 C20B 109.8(8) . . ?
N7 C30 C32 107.5(3) . . ?
N7 C30 C31 123.2(4) . . ?
C32 C30 C31 129.2(4) . . ?
O6 C17 C18 117.6(4) . . ?
O5 C17 O6 125.7(4) . . ?
O5 C17 C18 116.6(4) . . ?
C33 C32 C35 127.2(4) . . ?
C30 C32 C33 104.0(3) . . ?
C30 C32 C35 128.8(4) . . ?
O4 C16 O3 123.8(3) . . ?
O4 C16 C13 118.3(3) . . ?
O3 C16 C13 117.8(3) . . ?
N2 N3 C5 116.8(7) . . ?
C6 N3 C5 132.5(8) . . ?
C6 N3 N2 110.5(5) . . ?
N4 C27 C28 120.7(3) . . ?
N4 C27 C24 109.9(3) . . ?
C24 C27 C28 129.4(3) . . ?
O8 C41 O7 121.1(4) . . ?
O8 C41 C38 120.2(4) . . ?
O7 C41 C38 118.6(4) . . ?
N7 C29 H29A 109.3 . . ?
N7 C29 H29B 109.3 . . ?
N5 C29 N7 111.8(3) . . ?
N5 C29 H29A 109.3 . . ?
N5 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C39 C38 C41 119.0(4) . . ?
C37 C38 C41 121.7(4) . . ?
C37 C38 C39 119.3(4) . . ?
N5 C25 C24 106.9(3) . . ?
N5 C25 C26 123.0(4) . . ?
C24 C25 C26 130.1(4) . . ?
C19A C18 C17 119.5(4) . . ?
C23A C18 C17 124.2(4) . . ?
C23A C18 C19A 116.2(5) . . ?
C23B C18 C17 121.7(6) . . ?
C23B C18 C19B 119.8(7) . . ?
C19B C18 C17 118.3(6) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C24 C21 127.1(4) . . ?
C25 C24 C21 127.4(4) . . ?
C25 C24 C27 105.6(3) . . ?
C38 C37 H37 119.5 . . ?
C38 C37 C36 121.1(5) . . ?
C36 C37 H37 119.5 . . ?
C40 C35 C32 119.2(4) . . ?
C40 C35 C36 118.4(4) . . ?
C36 C35 C32 122.4(4) . . ?
C39 C40 H40 119.0 . . ?
C35 C40 C39 122.0(4) . . ?
C35 C40 H40 119.0 . . ?
N3 C5 N3 110.4(6) 4_565 . ?
N3 C5 H5A 109.6 4_565 . ?
N3 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
N3 C5 H5B 109.6 4_565 . ?
H5A C5 H5B 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15A C11 C8 122.6(5) . . ?
C12A C11 C8 121.7(5) . . ?
C12A C11 C15A 115.5(6) . . ?
C15B C11 C8 120.8(6) . . ?
C15B C11 C12B 120.9(8) . . ?
C12B C11 C8 118.2(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 N2 Mn1 121.2(3) . . ?
C9 N2 Mn1 134.4(6) . . ?
C9 N2 N3 103.7(5) . . ?
N3 C6 C8 109.9(6) . . ?
N3 C6 C7 121.5(5) . . ?
C8 C6 C7 128.6(5) . . ?
C6 C8 C11 129.4(6) . . ?
C6 C8 C9 104.7(5) . . ?
C9 C8 C11 125.9(5) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.6(5) . . ?
C35 C36 H36 120.2 . . ?
N2 C9 C8 111.2(6) . . ?
N2 C9 C10 121.5(6) . . ?
C8 C9 C10 127.3(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C15A H15A 118.9 . . ?
C14A C15A C11 122.2(8) . . ?
C14A C15A H15A 118.9 . . ?
C21 C20A H20A 120.3 . . ?
C19A C20A C21 119.4(5) . . ?
C19A C20A H20A 120.3 . . ?
C13 C14A H14A 120.2 . . ?
C15A C14A C13 119.5(7) . . ?
C15A C14A H14A 120.2 . . ?
C18 C19A H19A 119.5 . . ?
C20A C19A C18 121.0(5) . . ?
C20A C19A H19A 119.5 . . ?
C13 C13A H13A 119.9 . . ?
C12A C13A C13 120.2(9) . . ?
C12A C13A H13A 119.9 . . ?
C11 C12A H12A 118.7 . . ?
C13A C12A C11 122.6(8) . . ?
C13A C12A H12A 118.7 . . ?
C18 C23A H23A 117.9 . . ?
C22A C23A C18 124.2(6) . . ?
C22A C23A H23A 117.9 . . ?
C21 C22A H22A 119.4 . . ?
C23A C22A C21 121.2(7) . . ?
C23A C22A H22A 119.4 . . ?
C18 C23B H23B 120.5 . . ?
C18 C23B C22B 119.0(11) . . ?
C22B C23B H23B 120.5 . . ?
C21 C20B H20B 120.9 . . ?
C19B C20B C21 118.3(9) . . ?
C19B C20B H20B 120.9 . . ?
C18 C19B C20B 120.0(10) . . ?
C18 C19B H19B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C21 C22B C23B 129.1(11) . . ?
C21 C22B H22B 115.5 . . ?
C23B C22B H22B 115.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
N51 C51 C52 169.9(12) . . ?
O1 C1 Mn1 169(2) . . ?
C3 N1 Mn1 143(3) . . ?
N1 C3 C4 153(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C11 C15B H15B 119.0 . . ?
C11 C15B C14B 122.0(9) . . ?
C14B C15B H15B 119.0 . . ?
C13 C14B C15B 119.1(10) . . ?
C13 C14B H14B 120.5 . . ?
C15B C14B H14B 120.5 . . ?
C13 C13B H13B 118.3 . . ?
C13 C13B C12B 123.4(9) . . ?
C12B C13B H13B 118.3 . . ?
C11 C12B C13B 116.7(9) . . ?
C11 C12B H12B 121.6 . . ?
C13B C12B H12B 121.6 . . ?

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
Mn3 O8 C41 O7 -9.3(4) 1_654 . . . ?
Mn3 O8 C41 C38 170.1(4) 1_654 . . . ?
Mn3 O7 C41 O8 10.5(4) 1_654 . . . ?
Mn3 O7 C41 C38 -168.9(3) 1_654 . . . ?
Mn3 O6 C17 O5 -2.7(7) . . . . ?
Mn3 O6 C17 C18 174.5(3) . . . . ?
Mn3 O4 C16 O3 -4.8(6) . . . . ?
Mn3 O4 C16 C13 178.1(3) . . . . ?
Mn3 N4 N5 C29 10.4(4) 1_554 . . . ?
Mn3 N4 N5 C25 -168.7(3) 1_554 . . . ?
Mn3 N4 C27 C28 -15.6(6) 1_554 . . . ?
Mn3 N4 C27 C24 167.2(3) 1_554 . . . ?
Mn3 N6 C33 C32 -166.0(3) 1_554 . . . ?
Mn3 N6 C33 C34 16.9(6) 1_554 . . . ?
Mn2 O7 C41 O8 -114.2(4) 1_654 . . . ?
Mn2 O7 C41 C38 66.4(5) 1_654 . . . ?
Mn2 O5 C17 O6 7.4(10) . . . . ?
Mn2 O5 C17 C18 -169.8(5) . . . . ?
Mn2 O3 C16 O4 4.0(9) . . . . ?
Mn2 O3 C16 C13 -178.9(5) . . . . ?
Mn1 N2 C9 C8 168.9(4) . . . . ?
Mn1 N2 C9 C10 -8.9(9) . . . . ?
Mn1 N1 C3 C4 0.00(3) . . . . ?
O8 C41 C38 C39 -170.3(4) . . . . ?
O8 C41 C38 C37 8.6(7) . . . . ?
O7 C41 C38 C39 9.1(7) . . . . ?
O7 C41 C38 C37 -172.0(5) . . . . ?
O6 C17 C18 C19A -150.3(5) . . . . ?
O6 C17 C18 C23A 26.7(8) . . . . ?
O6 C17 C18 C23B -47.6(9) . . . . ?
O6 C17 C18 C19B 127.3(6) . . . . ?
N7 N6 C33 C32 -1.9(5) . . . . ?
N7 N6 C33 C34 -179.0(4) . . . . ?
N7 C30 C32 C33 0.6(5) . . . . ?
N7 C30 C32 C35 179.7(4) . . . . ?
N4 N5 C29 N7 -70.3(4) . . . . ?
N4 N5 C25 C24 -0.5(5) . . . . ?
N4 N5 C25 C26 178.0(5) . . . . ?
N4 C27 C24 C21 179.8(4) . . . . ?
N4 C27 C24 C25 -1.2(5) . . . . ?
N6 N7 C30 C32 -1.9(4) . . . . ?
N6 N7 C30 C31 178.7(4) . . . . ?
N6 N7 C29 N5 68.4(4) . . . . ?
N6 C33 C32 C30 0.8(5) . . . . ?
N6 C33 C32 C35 -178.2(4) . . . . ?
N5 N4 C27 C28 178.1(4) . . . . ?
N5 N4 C27 C24 0.9(4) . . . . ?
N5 C25 C24 C21 180.0(4) . . . . ?
N5 C25 C24 C27 1.0(5) . . . . ?
O5 C17 C18 C19A 27.2(7) . . . . ?
O5 C17 C18 C23A -155.8(7) . . . . ?
O5 C17 C18 C23B 129.9(9) . . . . ?
O5 C17 C18 C19B -55.2(7) . . . . ?
C13 C13A C12A C11 4.7(18) . . . . ?
C13 C13B C12B C11 13(3) . . . . ?
C33 C32 C35 C40 -47.9(7) . . . . ?
C33 C32 C35 C36 129.3(6) . . . . ?
C21 C20A C19A C18 2.6(10) . . . . ?
C21 C20B C19B C18 -2.6(14) . . . . ?
C30 N7 N6 Mn3 167.5(3) . . . 1_554 ?
C30 N7 N6 C33 2.4(4) . . . . ?
C30 N7 C29 N5 -105.4(4) . . . . ?
C30 C32 C35 C40 133.3(5) . . . . ?
C30 C32 C35 C36 -49.6(8) . . . . ?
C17 C18 C19A C20A 177.0(5) . . . . ?
C17 C18 C23A C22A 178.8(8) . . . . ?
C17 C18 C23B C22B 174.4(11) . . . . ?
C17 C18 C19B C20B 179.6(8) . . . . ?
C32 C35 C40 C39 175.7(5) . . . . ?
C32 C35 C36 C37 -176.9(5) . . . . ?
C16 C13 C14A C15A -173.0(7) . . . . ?
C16 C13 C13A C12A 172.1(9) . . . . ?
C16 C13 C14B C15B -170.3(11) . . . . ?
C16 C13 C13B C12B 168.4(14) . . . . ?
N3 N2 C9 C8 -1.1(6) . . . . ?
N3 N2 C9 C10 -178.9(5) . . . . ?
N3 C6 C8 C11 -179.1(4) . . . . ?
N3 C6 C8 C9 -0.3(5) . . . . ?
C27 N4 N5 C29 178.8(3) . . . . ?
C27 N4 N5 C25 -0.3(4) . . . . ?
C41 C38 C39 C40 -176.5(5) . . . . ?
C41 C38 C37 C36 175.3(5) . . . . ?
C29 N7 N6 Mn3 -7.5(4) . . . 1_554 ?
C29 N7 N6 C33 -172.6(3) . . . . ?
C29 N7 C30 C32 172.1(4) . . . . ?
C29 N7 C30 C31 -7.3(7) . . . . ?
C29 N5 C25 C24 -179.5(4) . . . . ?
C29 N5 C25 C26 -1.0(8) . . . . ?
C38 C39 C40 C35 -0.9(8) . . . . ?
C38 C37 C36 C35 3.4(9) . . . . ?
C25 N5 C29 N7 108.6(4) . . . . ?
C18 C23A C22A C21 5.9(17) . . . . ?
C18 C23B C22B C21 19(3) . . . . ?
C39 C38 C37 C36 -5.8(9) . . . . ?
C28 C27 C24 C21 2.9(8) . . . . ?
C28 C27 C24 C25 -178.1(5) . . . . ?
C24 C21 C20A C19A 177.6(6) . . . . ?
C24 C21 C22A C23A 178.3(8) . . . . ?
C24 C21 C20B C19B 179.0(7) . . . . ?
C24 C21 C22B C23B 173.5(15) . . . . ?
C37 C38 C39 C40 4.5(8) . . . . ?
C40 C35 C36 C37 0.3(9) . . . . ?
C5 N3 N2 Mn1 6.0(6) . . . . ?
C5 N3 N2 C9 177.7(4) . . . . ?
C5 N3 C6 C8 -176.5(5) . . . . ?
C5 N3 C6 C7 2.2(8) . . . . ?
C31 C30 C32 C33 179.9(5) . . . . ?
C31 C30 C32 C35 -1.0(8) . . . . ?
C11 C8 C9 N2 179.7(4) . . . . ?
C11 C8 C9 C10 -2.6(9) . . . . ?
C11 C15A C14A C13 -2.9(13) . . . . ?
C11 C15B C14B C13 -12(3) . . . . ?
C34 C33 C32 C30 177.7(5) . . . . ?
C34 C33 C32 C35 -1.4(8) . . . . ?
N2 Mn1 C1 O1 -54(17) . . . . ?
N2 N3 C5 N3 -67.2(10) . . . 4_565 ?
N2 N3 C6 C8 -0.4(5) . . . . ?
N2 N3 C6 C7 178.3(4) . . . . ?
C6 N3 C5 N3 108.7(9) . . . 4_565 ?
C6 N3 N2 Mn1 -170.8(3) . . . . ?
C6 N3 N2 C9 0.9(5) . . . . ?
C6 C8 C9 N2 0.9(6) . . . . ?
C6 C8 C9 C10 178.6(6) . . . . ?
C8 C11 C15A C14A -179.0(8) . . . . ?
C8 C11 C12A C13A 178.1(10) . . . . ?
C8 C11 C15B C14B -174.0(13) . . . . ?
C8 C11 C12B C13B 173.5(13) . . . . ?
C36 C35 C40 C39 -1.5(8) . . . . ?
C7 C6 C8 C11 2.3(8) . . . . ?
C7 C6 C8 C9 -178.9(5) . . . . ?
C26 C25 C24 C21 1.7(9) . . . . ?
C26 C25 C24 C27 -177.3(6) . . . . ?
C15A C11 C8 C6 110.5(9) . . . . ?
C15A C11 C8 C9 -68.0(9) . . . . ?
C15A C11 C12A C13A 1.8(13) . . . . ?
C20A C21 C24 C27 -45.4(8) . . . . ?
C20A C21 C24 C25 135.8(6) . . . . ?
C20A C21 C22A C23A -3.2(14) . . . . ?
C14A C13 C16 O4 -8.2(8) . . . . ?
C14A C13 C16 O3 174.5(7) . . . . ?
C14A C13 C13A C12A -10.4(15) . . . . ?
C19A C18 C23A C22A -4.1(13) . . . . ?
C13A C13 C16 O4 169.3(9) . . . . ?
C13A C13 C16 O3 -7.9(11) . . . . ?
C13A C13 C14A C15A 9.4(13) . . . . ?
C12A C11 C8 C6 -65.6(10) . . . . ?
C12A C11 C8 C9 115.9(10) . . . . ?
C12A C11 C15A C14A -2.7(11) . . . . ?
C23A C18 C19A C20A -0.2(9) . . . . ?
C22A C21 C24 C27 133.1(7) . . . . ?
C22A C21 C24 C25 -45.7(9) . . . . ?
C22A C21 C20A C19A -1.0(10) . . . . ?
C23B C18 C19B C20B -5.3(14) . . . . ?
C20B C21 C24 C27 40.1(8) . . . . ?
C20B C21 C24 C25 -138.7(7) . . . . ?
C20B C21 C22B C23B -25(2) . . . . ?
C19B C18 C23B C22B -0.4(18) . . . . ?
C22B C21 C24 C27 -159.9(13) . . . . ?
C22B C21 C24 C25 21.3(14) . . . . ?
C22B C21 C20B C19B 15.9(14) . . . . ?
C1 Mn1 C1 O1 133(16) 4_565 . . . ?
C2 Mn1 C1 O1 -148(17) . . . . ?
N1 Mn1 C1 O1 35(17) . . . . ?
C15B C11 C8 C6 67.3(15) . . . . ?
C15B C11 C8 C9 -111.2(15) . . . . ?
C15B C11 C12B C13B -10(2) . . . . ?
C14B C13 C16 O4 39.7(14) . . . . ?
C14B C13 C16 O3 -137.5(13) . . . . ?
C14B C13 C13B C12B -15(2) . . . . ?
C13B C13 C16 O4 -144.3(13) . . . . ?
C13B C13 C16 O3 38.5(14) . . . . ?
C13B C13 C14B C15B 14(2) . . . . ?
C12B C11 C8 C6 -116.6(12) . . . . ?
C12B C11 C8 C9 64.9(13) . . . . ?
C12B C11 C15B C14B 10(2) . . . . ?

_platon_squeeze_details          
;
The structure contains large accessible voids containing acetonitrile solvate
molecules and the remaining bromide counterion (0.125 Br).  Where these are 
well defined they have been modelled.  The removed electron density (335e per
unit cell; ca. 84 electrons per ASU) corresonds to ca. 15 CH3CN molecules or 
ca. 3.75 CH3CN per ASU. 
;
# SQUEEZE RESULTS (Version =  90522)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.145 0.250 0.637 693 167 ' '
2 -0.146 0.750 0.353 695 168 ' '

_platon_squeeze_void_probe_radius 1.20
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT026_2.3                 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        28% Check 
RESPONSE: This is data collected on a MOF sample that has been post-
synthetically metalated and then solvent exchanged from ethanol to 
acetonitrile to form the charge separated [Mn(CO)3(CH3CN)]Br complex.
These solvent enchanges and chemical modifications lead to a partial 
loss of crystallinity and very weak diffraction. The crystals are also
susceptible to shipping and needed to be frozen before shippign to i19.
The crystal is weakly diffracting as a result.
;
