# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

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

data_mo_ch3cn_lll_1022_0m
_database_code_depnum_ccdc_archive 'CCDC 2161139'
loop_
_audit_author_name
_audit_author_address
'Lulu Liu'
;Jilin University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-03-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C48H70Br8Mn2N6O8
_chemical_formula_moiety         '2(Br4 Mn), 4(C11 H16 N O2), 2(C2 H3 N)'
_chemical_formula_sum            'C48 H70 Br8 Mn2 N6 O8'
_chemical_formula_weight         1608.26
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0874(4)
_cell_length_b                   11.8756(6)
_cell_length_c                   16.7531(8)
_cell_angle_alpha                94.884(2)
_cell_angle_beta                 93.7269(19)
_cell_angle_gamma                97.8283(19)
_cell_volume                     1583.44(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9644
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.495
_exptl_absorpt_correction_T_max  300
_exptl_absorpt_correction_T_min  78
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'the absorption range is 200-500 nm'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             794
_exptl_crystal_preparation       'measured at minus 80 degree Celsius'
_exptl_crystal_recrystallization_method 'crystallized from CH3CN'
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            82158
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.189
_diffrn_reflns_theta_min         2.550
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_special_details          'Measured in liquid nitrogen environment'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7551
_reflns_number_total             8515
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         8515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0206
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0139P)²+1.1992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0437
_refine_special_details          'Measured in liquid nitrogen environment'
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C2(H2A,H2B), C1(H1A,H1B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C21(H21), C12(H12), C15(H15), C24(H24), C28(H28)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C3(H3A,H3B,
 H3C), C29(H29A,H29B,H29C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.60457(2) 0.55957(2) 0.29339(2) 0.02058(4) Uani 1 1 d . . . . .
Br2 Br -0.16848(2) 0.59683(2) 0.17838(2) 0.02662(4) Uani 1 1 d . . . . .
Br3 Br -0.26810(2) 0.83532(2) 0.36508(2) 0.02651(4) Uani 1 1 d . . . . .
Br4 Br -0.48427(2) 0.81778(2) 0.13982(2) 0.03120(4) Uani 1 1 d . . . . .
Mn5 Mn -0.38014(3) 0.70126(2) 0.24313(2) 0.01767(5) Uani 1 1 d . . . . .
C8 C 0.0936(2) 1.09071(14) 0.38952(10) 0.0205(3) Uani 1 1 d . . . . .
H8 H -0.023242 1.066568 0.389976 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4376(2) 1.15849(14) 0.38971(10) 0.0212(3) Uani 1 1 d . . . . .
H10 H 0.554972 1.181540 0.390814 0.025 Uiso 1 1 calc R U . . .
C20 C 0.1956(2) 1.01954(13) 0.35392(9) 0.0181(3) Uani 1 1 d . . . . .
C21 C 0.3669(2) 1.05160(14) 0.35347(10) 0.0216(3) Uani 1 1 d . . . . .
H21 H 0.434739 1.001446 0.328845 0.026 Uiso 1 1 calc R U . . .
C23 C 0.3359(2) 1.23177(13) 0.42441(9) 0.0180(3) Uani 1 1 d . . . . .
C26 C 0.1649(2) 1.19764(14) 0.42443(10) 0.0202(3) Uani 1 1 d . . . . .
C7 C 0.15316(18) 1.32296(13) 0.09818(9) 0.0161(3) Uani 1 1 d . . . . .
C9 C -0.13779(18) 1.17709(12) 0.05301(9) 0.0155(3) Uani 1 1 d . . . . .
C12 C -0.0026(2) 1.17791(13) 0.00566(9) 0.0202(3) Uani 1 1 d . . . . .
H12 H -0.011245 1.127620 -0.042126 0.024 Uiso 1 1 calc R U . . .
C15 C 0.02100(18) 1.32405(13) 0.14603(9) 0.0164(3) Uani 1 1 d . . . . .
H15 H 0.030366 1.374323 0.193862 0.020 Uiso 1 1 calc R U . . .
C24 C -0.12602(18) 1.25044(13) 0.12313(9) 0.0165(3) Uani 1 1 d . . . . .
H24 H -0.218563 1.250112 0.155293 0.020 Uiso 1 1 calc R U . . .
C28 C 0.1446(2) 1.25156(14) 0.02766(9) 0.0209(3) Uani 1 1 d . . . . .
H28 H 0.237005 1.253040 -0.004665 0.025 Uiso 1 1 calc R U . . .
O1 O -0.42392(14) 1.10926(9) 0.06353(7) 0.0204(2) Uani 1 1 d . . . . .
O2 O -0.28425(14) 1.01673(9) -0.02638(7) 0.0210(2) Uani 1 1 d . . . . .
H2 H -0.377503 0.975500 -0.036392 0.031 Uiso 1 1 calc R U . . .
O3 O 0.31379(14) 1.41762(10) 0.48279(7) 0.0233(2) Uani 1 1 d . . . . .
O4 O 0.56877(14) 1.37211(10) 0.46378(7) 0.0244(2) Uani 1 1 d . . . . .
H4 H 0.598168 1.440463 0.482162 0.037 Uiso 1 1 calc R U . . .
N5 N 0.30957(16) 1.39999(11) 0.12393(8) 0.0161(2) Uani 1 1 d . . . . .
N6 N 0.11598(18) 0.90936(11) 0.31221(8) 0.0181(3) Uani 1 1 d . . . . .
C5 C 0.4068(2) 1.34875(13) 0.46001(9) 0.0192(3) Uani 1 1 d . . . . .
C6 C 0.0984(2) 0.91369(14) 0.22177(10) 0.0246(3) Uani 1 1 d . . . . .
H6A H 0.210959 0.930347 0.201875 0.029 Uiso 1 1 calc R U . . .
H6B H 0.045415 0.838208 0.195905 0.029 Uiso 1 1 calc R U . . .
C4 C -0.29606(19) 1.09785(12) 0.03045(9) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.45627(19) 1.33573(14) 0.14039(10) 0.0216(3) Uani 1 1 d . . . . .
H2A H 0.481678 1.294689 0.089712 0.026 Uiso 1 1 calc R U . . .
H2B H 0.556372 1.390771 0.160636 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4179(2) 1.25146(15) 0.20132(11) 0.0267(4) Uani 1 1 d . . . . .
H11A H 0.329697 1.190394 0.178140 0.040 Uiso 1 1 calc R U . . .
H11B H 0.379930 1.290527 0.249208 0.040 Uiso 1 1 calc R U . . .
H11C H 0.519022 1.218644 0.216249 0.040 Uiso 1 1 calc R U . . .
C1 C 0.3495(2) 1.48888(14) 0.06625(10) 0.0239(3) Uani 1 1 d . . . . .
H1A H 0.359624 1.450490 0.012334 0.029 Uiso 1 1 calc R U . . .
H1B H 0.458392 1.535691 0.084374 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1992(2) 0.80811(14) 0.33369(11) 0.0238(3) Uani 1 1 d . . . . .
H13A H 0.135400 0.737367 0.305293 0.029 Uiso 1 1 calc R U . . .
H13B H 0.313787 0.816447 0.315420 0.029 Uiso 1 1 calc R U . . .
C16 C -0.0058(2) 1.00378(15) 0.19856(10) 0.0282(4) Uani 1 1 d . . . . .
H16A H -0.014515 1.004365 0.139981 0.042 Uiso 1 1 calc R U . . .
H16B H 0.047393 1.078782 0.223356 0.042 Uiso 1 1 calc R U . . .
H16C H -0.118008 0.986668 0.217280 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2081(3) 0.79795(17) 0.42279(12) 0.0341(4) Uani 1 1 d . . . . .
H17A H 0.256753 0.729287 0.434154 0.051 Uiso 1 1 calc R U . . .
H17B H 0.095117 0.792566 0.441422 0.051 Uiso 1 1 calc R U . . .
H17C H 0.278120 0.865392 0.450799 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2156(2) 1.56561(16) 0.06074(13) 0.0342(4) Uani 1 1 d . . . . .
H3A H 0.244753 1.621864 0.022563 0.051 Uiso 1 1 calc R U . . .
H3B H 0.207385 1.605217 0.113783 0.051 Uiso 1 1 calc R U . . .
H3C H 0.107889 1.519530 0.042306 0.051 Uiso 1 1 calc R U . . .
H5 H 0.299(2) 1.4351(17) 0.1693(12) 0.021(5) Uiso 1 1 d . . . . .
H26 H 0.099(2) 1.2467(16) 0.4481(11) 0.020(5) Uiso 1 1 d . . . . .
C30 C -0.1269(2) 0.3747(2) 0.34627(11) 0.0359(5) Uani 1 1 d . . . . .
C29 C -0.0570(3) 0.4907(2) 0.37822(13) 0.0429(5) Uani 1 1 d . . . . .
H29A H -0.042917 0.539010 0.333880 0.064 Uiso 1 1 calc R U . . .
H29B H 0.051924 0.489914 0.407265 0.064 Uiso 1 1 calc R U . . .
H29C H -0.133145 0.521015 0.415002 0.064 Uiso 1 1 calc R U . . .
N7 N -0.1788(2) 0.28350(19) 0.32083(11) 0.0448(4) Uani 1 1 d . . . . .
H6 H 0.020(3) 0.8954(16) 0.3275(12) 0.021(5) Uiso 1 1 d . . . . .


_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 Mn5 2.5382(3) . ?
Br2 Mn5 2.4971(3) . ?
Br3 Mn5 2.5183(3) . ?
Br4 Mn5 2.4810(3) . ?
C8 H8 0.9500 . ?
C8 C20 1.385(2) . ?
C8 C26 1.385(2) . ?
C10 H10 0.9500 . ?
C10 C21 1.390(2) . ?
C10 C23 1.394(2) . ?
C20 C21 1.386(2) . ?
C20 N6 1.4736(19) . ?
C21 H21 0.9500 . ?
C23 C26 1.387(2) . ?
C23 C5 1.487(2) . ?
C26 H26 0.927(19) . ?
C7 C15 1.378(2) . ?
C7 C28 1.386(2) . ?
C7 N5 1.4730(19) . ?
C9 C12 1.391(2) . ?
C9 C24 1.392(2) . ?
C9 C4 1.488(2) . ?
C12 H12 0.9500 . ?
C12 C28 1.387(2) . ?
C15 H15 0.9500 . ?
C15 C24 1.388(2) . ?
C24 H24 0.9500 . ?
C28 H28 0.9500 . ?
O1 C4 1.2226(19) . ?
O2 H2 0.8400 . ?
O2 C4 1.3132(18) . ?
O3 C5 1.2378(19) . ?
O4 H4 0.8400 . ?
O4 C5 1.298(2) . ?
N5 C2 1.518(2) . ?
N5 C1 1.508(2) . ?
N5 H5 0.85(2) . ?
N6 C6 1.519(2) . ?
N6 C13 1.513(2) . ?
N6 H6 0.83(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C16 1.510(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C11 1.507(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C3 1.510(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C17 1.506(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C30 C29 1.458(3) . ?
C30 N7 1.142(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Mn5 Br1 109.695(11) . . ?
Br2 Mn5 Br3 115.006(11) . . ?
Br3 Mn5 Br1 104.796(11) . . ?
Br4 Mn5 Br1 114.518(11) . . ?
Br4 Mn5 Br2 105.605(11) . . ?
Br4 Mn5 Br3 107.478(12) . . ?
C20 C8 H8 120.6 . . ?
C26 C8 H8 120.6 . . ?
C26 C8 C20 118.84(15) . . ?
C21 C10 H10 120.1 . . ?
C21 C10 C23 119.86(15) . . ?
C23 C10 H10 120.1 . . ?
C8 C20 C21 121.91(14) . . ?
C8 C20 N6 118.05(14) . . ?
C21 C20 N6 119.97(14) . . ?
C10 C21 H21 120.6 . . ?
C20 C21 C10 118.79(14) . . ?
C20 C21 H21 120.6 . . ?
C10 C23 C5 121.04(14) . . ?
C26 C23 C10 120.31(14) . . ?
C26 C23 C5 118.63(14) . . ?
C8 C26 C23 120.26(15) . . ?
C8 C26 H26 120.1(12) . . ?
C23 C26 H26 119.6(12) . . ?
C15 C7 C28 122.52(14) . . ?
C15 C7 N5 118.30(13) . . ?
C28 C7 N5 119.18(13) . . ?
C12 C9 C24 120.06(14) . . ?
C12 C9 C4 121.09(13) . . ?
C24 C9 C4 118.85(13) . . ?
C9 C12 H12 119.7 . . ?
C28 C12 C9 120.53(14) . . ?
C28 C12 H12 119.7 . . ?
C7 C15 H15 120.6 . . ?
C7 C15 C24 118.83(13) . . ?
C24 C15 H15 120.6 . . ?
C9 C24 H24 120.0 . . ?
C15 C24 C9 119.95(14) . . ?
C15 C24 H24 120.0 . . ?
C7 C28 C12 118.11(14) . . ?
C7 C28 H28 120.9 . . ?
C12 C28 H28 120.9 . . ?
C4 O2 H2 109.5 . . ?
C5 O4 H4 109.5 . . ?
C7 N5 C2 112.50(12) . . ?
C7 N5 C1 112.28(12) . . ?
C7 N5 H5 108.8(13) . . ?
C2 N5 H5 103.6(13) . . ?
C1 N5 C2 111.65(12) . . ?
C1 N5 H5 107.4(13) . . ?
C20 N6 C6 111.67(12) . . ?
C20 N6 C13 114.29(13) . . ?
C20 N6 H6 108.0(13) . . ?
C6 N6 H6 107.5(13) . . ?
C13 N6 C6 110.84(12) . . ?
C13 N6 H6 103.9(14) . . ?
O3 C5 C23 120.67(14) . . ?
O3 C5 O4 123.85(15) . . ?
O4 C5 C23 115.47(14) . . ?
N6 C6 H6A 109.3 . . ?
N6 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C16 C6 N6 111.58(13) . . ?
C16 C6 H6A 109.3 . . ?
C16 C6 H6B 109.3 . . ?
O1 C4 C9 121.37(13) . . ?
O1 C4 O2 124.33(14) . . ?
O2 C4 C9 114.30(13) . . ?
N5 C2 H2A 109.4 . . ?
N5 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C11 C2 N5 111.08(13) . . ?
C11 C2 H2A 109.4 . . ?
C11 C2 H2B 109.4 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C1 H1A 109.3 . . ?
N5 C1 H1B 109.3 . . ?
N5 C1 C3 111.49(14) . . ?
H1A C1 H1B 108.0 . . ?
C3 C1 H1A 109.3 . . ?
C3 C1 H1B 109.3 . . ?
N6 C13 H13A 109.3 . . ?
N6 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C17 C13 N6 111.72(14) . . ?
C17 C13 H13A 109.3 . . ?
C17 C13 H13B 109.3 . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N7 C30 C29 178.7(2) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C20 C21 C10 -0.2(2) . . . . ?
C8 C20 N6 C6 100.86(17) . . . . ?
C8 C20 N6 C13 -132.32(15) . . . . ?
C10 C23 C26 C8 -0.4(2) . . . . ?
C10 C23 C5 O3 172.10(15) . . . . ?
C10 C23 C5 O4 -6.9(2) . . . . ?
C20 C8 C26 C23 -0.8(2) . . . . ?
C20 N6 C6 C16 -59.42(19) . . . . ?
C20 N6 C13 C17 56.31(19) . . . . ?
C21 C10 C23 C26 1.3(2) . . . . ?
C21 C10 C23 C5 -176.95(15) . . . . ?
C21 C20 N6 C6 -76.14(18) . . . . ?
C21 C20 N6 C13 50.7(2) . . . . ?
C23 C10 C21 C20 -1.0(2) . . . . ?
C26 C8 C20 C21 1.1(2) . . . . ?
C26 C8 C20 N6 -175.85(14) . . . . ?
C26 C23 C5 O3 -6.2(2) . . . . ?
C26 C23 C5 O4 174.80(14) . . . . ?
C7 C15 C24 C9 0.2(2) . . . . ?
C7 N5 C2 C11 -55.63(17) . . . . ?
C7 N5 C1 C3 62.14(17) . . . . ?
C9 C12 C28 C7 0.6(2) . . . . ?
C12 C9 C24 C15 -0.3(2) . . . . ?
C12 C9 C4 O1 -167.54(15) . . . . ?
C12 C9 C4 O2 12.9(2) . . . . ?
C15 C7 C28 C12 -0.8(2) . . . . ?
C15 C7 N5 C2 117.33(15) . . . . ?
C15 C7 N5 C1 -115.71(16) . . . . ?
C24 C9 C12 C28 -0.1(2) . . . . ?
C24 C9 C4 O1 13.0(2) . . . . ?
C24 C9 C4 O2 -166.58(14) . . . . ?
C28 C7 C15 C24 0.4(2) . . . . ?
C28 C7 N5 C2 -61.99(19) . . . . ?
C28 C7 N5 C1 64.97(18) . . . . ?
N5 C7 C15 C24 -178.89(14) . . . . ?
N5 C7 C28 C12 178.51(14) . . . . ?
N6 C20 C21 C10 176.72(14) . . . . ?
C5 C23 C26 C8 177.92(15) . . . . ?
C6 N6 C13 C17 -176.43(15) . . . . ?
C4 C9 C12 C28 -179.51(15) . . . . ?
C4 C9 C24 C15 179.14(14) . . . . ?
C2 N5 C1 C3 -170.45(14) . . . . ?
C1 N5 C2 C11 177.08(13) . . . . ?
C13 N6 C6 C16 171.90(14) . . . . ?

_olex2_exptl_crystal_mounting_method quartz
_olex2_submission_original_sample_id lll
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lll-h2o
_database_code_depnum_ccdc_archive 'CCDC 2161140'
loop_
_audit_author_name
_audit_author_address
'Lulu Liu'
;Jilin University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-03-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C22H34Br4MnN2O5
_chemical_formula_moiety         'Br4 Mn, 2(C11 H16 N O2), H2 O'
_chemical_formula_sum            'C22 H34 Br4 Mn N2 O5'
_chemical_formula_weight         781.09
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5200(9)
_cell_length_b                   9.1212(4)
_cell_length_c                   20.9190(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.088(2)
_cell_angle_gamma                90
_cell_volume                     2959.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9644
_cell_measurement_temperature    25
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.386
_shelx_estimated_absorpt_T_min   0.067
_exptl_absorpt_coefficient_mu    5.879
_exptl_absorpt_correction_T_max  300
_exptl_absorpt_correction_T_min  78
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'solution absorb from 300 nm to 500 nm'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1540
_exptl_crystal_preparation       'Measured at minus 80 degrees Celsius'
_exptl_crystal_recrystallization_method 'crystallized from water'
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            92413
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.179
_diffrn_reflns_theta_min         2.591
_diffrn_ambient_temperature      25
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          'Measured in liquid nitrogen environment'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7308
_reflns_number_total             7994
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.00078(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0183
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0103P)²+2.2807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0380
_refine_special_details          'Measured in liquid nitrogen environment'
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br4 Br 0.61980(2) 0.24775(2) 0.69091(2) 0.01686(4) Uani 1 1 d . . . . .
Br1 Br 0.73360(2) 0.45928(2) 0.54116(2) 0.02018(4) Uani 1 1 d . . . . .
Br2 Br 0.58484(2) 0.68919(2) 0.65119(2) 0.02382(4) Uani 1 1 d . . . . .
Br3 Br 0.81565(2) 0.51434(2) 0.73200(2) 0.02871(4) Uani 1 1 d . . . . .
Mn05 Mn 0.69220(2) 0.48333(2) 0.65487(2) 0.01520(5) Uani 1 1 d . . . . .
O006 O 0.93614(7) 0.45029(11) 0.43072(5) 0.0189(2) Uani 1 1 d . . . . .
O007 O 0.74448(6) 0.16643(11) 0.88291(5) 0.0160(2) Uani 1 1 d . . . . .
O008 O 0.82310(7) 0.58349(12) 0.39531(5) 0.0185(2) Uani 1 1 d . . . . .
H008 H 0.7977(15) 0.501(3) 0.3968(11) 0.041(6) Uiso 1 1 d . . . . .
O009 O 0.84431(7) 0.29750(12) 0.93805(5) 0.0194(2) Uani 1 1 d . . . . .
H009 H 0.8696(14) 0.221(2) 0.9376(10) 0.035(6) Uiso 1 1 d . . . . .
O00A O 1.28260(8) 1.03486(15) 0.38179(7) 0.0274(3) Uani 1 1 d . . . . .
H1 H 1.3138(17) 1.103(3) 0.3763(12) 0.053(8) Uiso 1 1 d . . . . .
H H 1.3092(17) 0.960(3) 0.3659(12) 0.054(7) Uiso 1 1 d . . . . .
N00B N 0.55565(7) 0.78989(13) 0.89972(6) 0.0129(2) Uani 1 1 d . . . . .
N00C N 1.11055(8) 1.05994(13) 0.34864(6) 0.0150(2) Uani 1 1 d . . . . .
C00D C 0.95798(9) 0.69898(15) 0.39988(6) 0.0128(2) Uani 1 1 d . . . . .
C00E C 0.90535(9) 0.56618(15) 0.41087(6) 0.0136(3) Uani 1 1 d . . . . .
C00F C 1.04642(9) 0.69684(16) 0.41425(7) 0.0147(3) Uani 1 1 d . . . . .
H00F H 1.0716(11) 0.6133(19) 0.4328(8) 0.014(4) Uiso 1 1 d . . . . .
C00G C 1.05707(9) 0.93827(15) 0.37115(6) 0.0129(2) Uani 1 1 d . . . . .
C00H C 1.09651(9) 0.81800(16) 0.39992(7) 0.0145(3) Uani 1 1 d . . . . .
H00H H 1.1567(12) 0.819(2) 0.4082(9) 0.022(5) Uiso 1 1 d . . . . .
C00I C 0.91939(9) 0.82335(16) 0.37262(7) 0.0151(3) Uani 1 1 d . . . . .
H00I H 0.8610(12) 0.825(2) 0.3627(9) 0.021(5) Uiso 1 1 d . . . . .
C00J C 0.76857(9) 0.28106(15) 0.90809(6) 0.0133(3) Uani 1 1 d . . . . .
C00K C 0.51541(10) 0.83078(17) 0.96216(7) 0.0173(3) Uani 1 1 d . . . . .
H00P H 0.4777(11) 0.913(2) 0.9507(8) 0.016(4) Uiso 1 1 d . . . . .
H00Q H 0.5595(11) 0.864(2) 0.9884(8) 0.018(4) Uiso 1 1 d . . . . .
C00L C 0.61019(9) 0.65798(15) 0.90342(6) 0.0127(2) Uani 1 1 d . . . . .
C00M C 0.71387(9) 0.41445(15) 0.90679(6) 0.0126(2) Uani 1 1 d . . . . .
C00N C 0.59152(9) 0.54393(16) 0.86179(7) 0.0158(3) Uani 1 1 d . . . . .
H00R H 0.5441(12) 0.553(2) 0.8338(9) 0.021(5) Uiso 1 1 d . . . . .
C00O C 0.60299(10) 0.92072(16) 0.87339(7) 0.0170(3) Uani 1 1 d . . . . .
H00T H 0.5626(11) 0.995(2) 0.8737(8) 0.017(4) Uiso 1 1 d . . . . .
H00U H 0.6482(12) 0.944(2) 0.9042(9) 0.019(4) Uiso 1 1 d . . . . .
C00P C 1.08463(10) 1.20768(16) 0.37403(7) 0.0177(3) Uani 1 1 d . . . . .
H00A H 1.1204(11) 1.278(2) 0.3542(8) 0.017(4) Uiso 1 1 d . . . . .
H00B H 1.0247(12) 1.2270(19) 0.3608(8) 0.017(4) Uiso 1 1 d . . . . .
C00Q C 0.64363(9) 0.42042(16) 0.86365(7) 0.0154(3) Uani 1 1 d . . . . .
H00V H 0.6330(12) 0.342(2) 0.8360(9) 0.024(5) Uiso 1 1 d . . . . .
C00R C 0.73130(9) 0.52990(16) 0.94859(7) 0.0172(3) Uani 1 1 d . . . . .
H00W H 0.7801(12) 0.525(2) 0.9771(9) 0.023(5) Uiso 1 1 d . . . . .
C00S C 0.96893(9) 0.94362(16) 0.35818(7) 0.0157(3) Uani 1 1 d . . . . .
H00S H 0.9440(12) 1.025(2) 0.3378(9) 0.022(5) Uiso 1 1 d . . . . .
C00T C 0.63596(11) 0.89150(19) 0.80783(8) 0.0237(3) Uani 1 1 d . . . . .
H00X H 0.6797(13) 0.814(2) 0.8078(10) 0.032(5) Uiso 1 1 d . . . . .
C00U C 0.67935(9) 0.65331(16) 0.94736(7) 0.0170(3) Uani 1 1 d . . . . .
H00Z H 0.6909(12) 0.733(2) 0.9747(9) 0.026(5) Uiso 1 1 d . . . . .
C00V C 1.11156(12) 1.06098(19) 0.27607(7) 0.0236(3) Uani 1 1 d . . . . .
H00D H 1.0530(12) 1.089(2) 0.2615(8) 0.019(4) Uiso 1 1 d . . . . .
H00E H 1.1499(13) 1.140(2) 0.2653(9) 0.031(5) Uiso 1 1 d . . . . .
C00W C 0.46651(11) 0.70550(19) 0.99112(8) 0.0237(3) Uani 1 1 d . . . . .
H00 H 0.4215(14) 0.665(2) 0.9609(10) 0.036(6) Uiso 1 1 d . . . . .
HA H 0.4369(13) 0.741(2) 1.0275(10) 0.031(5) Uiso 1 1 d . . . . .
HB H 0.5039(13) 0.631(2) 1.0053(9) 0.028(5) Uiso 1 1 d . . . . .
C00X C 1.09499(11) 1.21478(18) 0.44580(8) 0.0226(3) Uani 1 1 d . . . . .
H00G H 1.1533(15) 1.199(2) 0.4608(10) 0.038(6) Uiso 1 1 d . . . . .
H00J H 1.0605(13) 1.143(2) 0.4654(10) 0.034(6) Uiso 1 1 d . . . . .
H00K H 1.0775(12) 1.311(2) 0.4590(9) 0.022(5) Uiso 1 1 d . . . . .
C00Y C 1.13832(13) 0.9141(2) 0.25011(8) 0.0288(4) Uani 1 1 d . . . . .
H00L H 1.1423(13) 0.922(2) 0.2051(11) 0.035(6) Uiso 1 1 d . . . . .
H00M H 1.0979(13) 0.842(2) 0.2589(9) 0.029(5) Uiso 1 1 d . . . . .
H00N H 1.1944(16) 0.882(3) 0.2684(11) 0.046(6) Uiso 1 1 d . . . . .
H00C H 1.1618(13) 1.048(2) 0.3618(9) 0.023(5) Uiso 1 1 d . . . . .
H00O H 0.5122(12) 0.769(2) 0.8720(9) 0.020(5) Uiso 1 1 d . . . . .
H00Y H 0.6602(13) 0.980(2) 0.7931(10) 0.031(5) Uiso 1 1 d . . . . .
HC H 0.5897(13) 0.865(2) 0.7794(10) 0.032(5) Uiso 1 1 d . . . . .


_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
Br4 Mn05 2.5514(3) . ?
Br1 Mn05 2.4961(3) . ?
Br2 Mn05 2.5096(3) . ?
Br3 Mn05 2.4756(3) . ?
O006 C00E 1.2263(17) . ?
O007 C00J 1.2232(17) . ?
O008 H008 0.85(2) . ?
O008 C00E 1.3154(17) . ?
O009 H009 0.80(2) . ?
O009 C00J 1.3204(17) . ?
O00A H1 0.80(3) . ?
O00A H 0.87(3) . ?
N00B C00K 1.5149(18) . ?
N00B C00L 1.4715(17) . ?
N00B C00O 1.5154(18) . ?
N00B H00O 0.894(19) . ?
N00C C00G 1.4732(17) . ?
N00C C00P 1.5085(19) . ?
N00C C00V 1.5189(19) . ?
N00C H00C 0.84(2) . ?
C00D C00E 1.4835(19) . ?
C00D C00F 1.3946(19) . ?
C00D C00I 1.3949(19) . ?
C00F H00F 0.934(17) . ?
C00F C00H 1.390(2) . ?
C00G C00H 1.3833(19) . ?
C00G C00S 1.3858(19) . ?
C00H H00H 0.944(19) . ?
C00I H00I 0.923(18) . ?
C00I C00S 1.379(2) . ?
C00J C00M 1.4833(19) . ?
C00K H00P 0.977(18) . ?
C00K H00Q 0.913(18) . ?
C00K C00W 1.511(2) . ?
C00L C00N 1.3806(19) . ?
C00L C00U 1.3881(19) . ?
C00M C00Q 1.3906(19) . ?
C00M C00R 1.3891(19) . ?
C00N H00R 0.928(18) . ?
C00N C00Q 1.3865(19) . ?
C00O H00T 0.926(18) . ?
C00O H00U 0.958(18) . ?
C00O C00T 1.505(2) . ?
C00P H00A 0.956(18) . ?
C00P H00B 0.977(18) . ?
C00P C00X 1.506(2) . ?
C00Q H00V 0.93(2) . ?
C00R H00W 0.949(19) . ?
C00R C00U 1.384(2) . ?
C00S H00S 0.934(19) . ?
C00T H00X 0.98(2) . ?
C00T H00Y 0.95(2) . ?
C00T HC 0.95(2) . ?
C00U H00Z 0.94(2) . ?
C00V H00D 0.981(18) . ?
C00V H00E 0.97(2) . ?
C00V C00Y 1.510(2) . ?
C00W H00 1.00(2) . ?
C00W HA 0.96(2) . ?
C00W HB 0.94(2) . ?
C00X H00G 0.96(2) . ?
C00X H00J 0.95(2) . ?
C00X H00K 0.963(19) . ?
C00Y H00L 0.95(2) . ?
C00Y H00M 0.93(2) . ?
C00Y H00N 0.98(2) . ?

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
Br1 Mn05 Br4 109.814(10) . . ?
Br1 Mn05 Br2 103.309(9) . . ?
Br2 Mn05 Br4 109.889(10) . . ?
Br3 Mn05 Br4 104.026(9) . . ?
Br3 Mn05 Br1 114.270(11) . . ?
Br3 Mn05 Br2 115.577(10) . . ?
C00E O008 H008 109.4(15) . . ?
C00J O009 H009 108.8(16) . . ?
H1 O00A H 105(2) . . ?
C00K N00B C00O 109.88(11) . . ?
C00K N00B H00O 106.7(12) . . ?
C00L N00B C00K 114.22(11) . . ?
C00L N00B C00O 112.17(11) . . ?
C00L N00B H00O 106.1(12) . . ?
C00O N00B H00O 107.3(12) . . ?
C00G N00C C00P 113.57(11) . . ?
C00G N00C C00V 110.53(12) . . ?
C00G N00C H00C 109.6(13) . . ?
C00P N00C C00V 111.03(11) . . ?
C00P N00C H00C 105.2(13) . . ?
C00V N00C H00C 106.6(13) . . ?
C00F C00D C00E 119.89(12) . . ?
C00F C00D C00I 120.27(13) . . ?
C00I C00D C00E 119.78(12) . . ?
O006 C00E O008 123.36(13) . . ?
O006 C00E C00D 123.12(12) . . ?
O008 C00E C00D 113.48(12) . . ?
C00D C00F H00F 119.6(10) . . ?
C00H C00F C00D 119.75(13) . . ?
C00H C00F H00F 120.6(10) . . ?
C00H C00G N00C 119.40(12) . . ?
C00H C00G C00S 122.08(13) . . ?
C00S C00G N00C 118.33(12) . . ?
C00F C00H H00H 121.9(11) . . ?
C00G C00H C00F 118.84(13) . . ?
C00G C00H H00H 119.2(12) . . ?
C00D C00I H00I 120.6(12) . . ?
C00S C00I C00D 120.12(13) . . ?
C00S C00I H00I 119.2(12) . . ?
O007 C00J O009 123.66(13) . . ?
O007 C00J C00M 121.84(12) . . ?
O009 C00J C00M 114.50(12) . . ?
N00B C00K H00P 103.9(10) . . ?
N00B C00K H00Q 106.1(11) . . ?
H00P C00K H00Q 108.6(15) . . ?
C00W C00K N00B 112.86(12) . . ?
C00W C00K H00P 112.0(10) . . ?
C00W C00K H00Q 112.9(11) . . ?
C00N C00L N00B 118.42(12) . . ?
C00N C00L C00U 122.27(13) . . ?
C00U C00L N00B 119.30(12) . . ?
C00Q C00M C00J 118.60(12) . . ?
C00R C00M C00J 120.80(12) . . ?
C00R C00M C00Q 120.59(13) . . ?
C00L C00N H00R 118.2(11) . . ?
C00L C00N C00Q 119.07(13) . . ?
C00Q C00N H00R 122.7(12) . . ?
N00B C00O H00T 103.8(11) . . ?
N00B C00O H00U 106.3(11) . . ?
H00T C00O H00U 108.3(15) . . ?
C00T C00O N00B 112.16(12) . . ?
C00T C00O H00T 113.0(11) . . ?
C00T C00O H00U 112.7(11) . . ?
N00C C00P H00A 106.4(11) . . ?
N00C C00P H00B 108.9(10) . . ?
H00A C00P H00B 108.6(15) . . ?
C00X C00P N00C 111.68(12) . . ?
C00X C00P H00A 111.2(11) . . ?
C00X C00P H00B 109.9(10) . . ?
C00M C00Q H00V 119.4(12) . . ?
C00N C00Q C00M 119.51(13) . . ?
C00N C00Q H00V 121.1(12) . . ?
C00M C00R H00W 119.3(11) . . ?
C00U C00R C00M 120.31(13) . . ?
C00U C00R H00W 120.3(11) . . ?
C00G C00S H00S 120.5(12) . . ?
C00I C00S C00G 118.90(13) . . ?
C00I C00S H00S 120.5(11) . . ?
C00O C00T H00X 112.8(12) . . ?
C00O C00T H00Y 107.3(12) . . ?
C00O C00T HC 110.0(12) . . ?
H00X C00T H00Y 109.4(17) . . ?
H00X C00T HC 109.1(17) . . ?
H00Y C00T HC 108.1(17) . . ?
C00L C00U H00Z 120.4(12) . . ?
C00R C00U C00L 118.24(13) . . ?
C00R C00U H00Z 121.3(12) . . ?
N00C C00V H00D 105.6(10) . . ?
N00C C00V H00E 105.5(12) . . ?
H00D C00V H00E 107.9(16) . . ?
C00Y C00V N00C 111.53(13) . . ?
C00Y C00V H00D 112.4(11) . . ?
C00Y C00V H00E 113.4(12) . . ?
C00K C00W H00 112.3(12) . . ?
C00K C00W HA 109.1(12) . . ?
C00K C00W HB 111.2(12) . . ?
H00 C00W HA 106.4(17) . . ?
H00 C00W HB 109.9(17) . . ?
HA C00W HB 107.6(17) . . ?
C00P C00X H00G 112.7(13) . . ?
C00P C00X H00J 111.1(13) . . ?
C00P C00X H00K 107.7(11) . . ?
H00G C00X H00J 107.4(18) . . ?
H00G C00X H00K 108.3(17) . . ?
H00J C00X H00K 109.6(17) . . ?
C00V C00Y H00L 108.5(13) . . ?
C00V C00Y H00M 111.1(12) . . ?
C00V C00Y H00N 112.0(14) . . ?
H00L C00Y H00M 108.5(18) . . ?
H00L C00Y H00N 108.7(18) . . ?
H00M C00Y H00N 108.0(18) . . ?

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
O007 C00J C00M C00Q -15.6(2) . . . . ?
O007 C00J C00M C00R 163.18(14) . . . . ?
O009 C00J C00M C00Q 164.09(13) . . . . ?
O009 C00J C00M C00R -17.16(19) . . . . ?
N00B C00L C00N C00Q 178.42(13) . . . . ?
N00B C00L C00U C00R -178.03(13) . . . . ?
N00C C00G C00H C00F -172.66(13) . . . . ?
N00C C00G C00S C00I 172.90(13) . . . . ?
C00D C00F C00H C00G -0.4(2) . . . . ?
C00D C00I C00S C00G 0.1(2) . . . . ?
C00E C00D C00F C00H 175.69(13) . . . . ?
C00E C00D C00I C00S -175.50(13) . . . . ?
C00F C00D C00E O006 -2.1(2) . . . . ?
C00F C00D C00E O008 179.97(12) . . . . ?
C00F C00D C00I C00S 1.7(2) . . . . ?
C00G N00C C00P C00X 62.52(16) . . . . ?
C00G N00C C00V C00Y -53.62(18) . . . . ?
C00H C00G C00S C00I -2.0(2) . . . . ?
C00I C00D C00E O006 175.11(13) . . . . ?
C00I C00D C00E O008 -2.83(18) . . . . ?
C00I C00D C00F C00H -1.5(2) . . . . ?
C00J C00M C00Q C00N 179.81(13) . . . . ?
C00J C00M C00R C00U -179.40(14) . . . . ?
C00K N00B C00L C00N 124.17(14) . . . . ?
C00K N00B C00L C00U -57.17(17) . . . . ?
C00K N00B C00O C00T -173.69(12) . . . . ?
C00L N00B C00K C00W -53.27(16) . . . . ?
C00L N00B C00O C00T 58.10(16) . . . . ?
C00L C00N C00Q C00M -0.6(2) . . . . ?
C00M C00R C00U C00L -0.1(2) . . . . ?
C00N C00L C00U C00R 0.6(2) . . . . ?
C00O N00B C00K C00W 179.66(12) . . . . ?
C00O N00B C00L C00N -109.95(14) . . . . ?
C00O N00B C00L C00U 68.70(17) . . . . ?
C00P N00C C00G C00H -126.81(14) . . . . ?
C00P N00C C00G C00S 58.11(17) . . . . ?
C00P N00C C00V C00Y 179.40(14) . . . . ?
C00Q C00M C00R C00U -0.7(2) . . . . ?
C00R C00M C00Q C00N 1.1(2) . . . . ?
C00S C00G C00H C00F 2.2(2) . . . . ?
C00U C00L C00N C00Q -0.2(2) . . . . ?
C00V N00C C00G C00H 107.64(15) . . . . ?
C00V N00C C00G C00S -67.45(16) . . . . ?
C00V N00C C00P C00X -172.20(13) . . . . ?

_olex2_exptl_crystal_mounting_method quartz
_olex2_submission_original_sample_id lll
_olex2_submission_special_instructions 'No special instructions were received'
