# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_b24040201a_0m
_database_code_depnum_ccdc_archive 'CCDC 2403071'
loop_
_audit_author_name
_audit_author_address
'liu jiamin' University
_audit_update_record             
;
2025-04-07 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_audit_creation_date             2025-03-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(Br), H12 Mn O6, 4(H2 O), C16 H32 N4'
_chemical_formula_sum            'C16 H52 Br4 Mn N4 O10'
_chemical_formula_weight         835.19
_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 0.0148 0.0070 '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 -0.9502 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.0145 2.2628 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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                   9.2231(8)
_cell_length_b                   14.0026(12)
_cell_length_c                   12.7924(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.865(3)
_cell_angle_gamma                90
_cell_volume                     1616.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1203
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      44.49
_cell_measurement_theta_min      4.12
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    6.461
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1414 before and 0.0763 after correction.
The Ratio of minimum to maximum transmission is 0.7851.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24109
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.556
_diffrn_reflns_theta_min         4.121
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source_type              'Iiquid target Source'
_diffrn_source                   MetalJet
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2554
_reflns_number_total             3567
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       '2024-04-02 '
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.625
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.060
_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)+(0.0494P)²+0.8989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1066
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1(H1C,H1D), O2(H2C,H2D), O3(H3C,H3D), O4(H4C,H4D), O5(H5C,H5D)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B)
;
_atom_sites_solution_hydrogens   mixed
_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
Br1 Br -0.12194(5) 0.66406(3) 0.20925(4) 0.03901(16) Uani 1 1 d . . . . .
Br2 Br -0.34654(5) 0.28372(3) 0.01777(3) 0.03419(14) Uani 1 1 d . . . . .
Mn1 Mn 0.0000 0.5000 0.5000 0.0237(2) Uani 1 2 d S . P . .
O1 O 0.2305(3) 0.4568(2) 0.5264(2) 0.0299(6) Uani 1 1 d . . . . .
H1C H 0.2992 0.4715 0.5790 0.045 Uiso 1 1 d R U . . .
H1D H 0.2461 0.3984 0.5141 0.045 Uiso 1 1 d R U . . .
O2 O 0.0487(3) 0.6490(2) 0.4661(2) 0.0384(7) Uani 1 1 d . . . . .
H2C H -0.0020 0.6533 0.4028 0.058 Uiso 1 1 d R U . . .
H2D H 0.1263 0.6825 0.4697 0.058 Uiso 1 1 d R U . . .
O3 O -0.0340(3) 0.4643(2) 0.3323(2) 0.0317(6) Uani 1 1 d . . . . .
H3C H -0.0649 0.5033 0.2816 0.048 Uiso 1 1 d R U . . .
H3D H -0.0753 0.4115 0.3111 0.048 Uiso 1 1 d R U . . .
O4 O 0.3034(3) 0.2702(2) 0.5078(2) 0.0410(8) Uani 1 1 d . . . . .
H4C H 0.3939 0.2560 0.5114 0.062 Uiso 1 1 d R U . . .
H4D H 0.2524 0.2448 0.4517 0.062 Uiso 1 1 d R U . . .
O5 O -0.1724(3) 0.3015(2) 0.2682(2) 0.0439(8) Uani 1 1 d . . . . .
H5C H -0.2133 0.2965 0.2025 0.066 Uiso 1 1 d R U . . .
H5D H -0.1041 0.2597 0.2786 0.066 Uiso 1 1 d R U . . .
N1 N 0.7098(3) 0.5326(2) 0.8209(2) 0.0243(7) Uani 1 1 d . . . . .
N2 N 0.4555(4) 0.4989(2) 0.7014(2) 0.0279(7) Uani 1 1 d . . . . .
C1 C 0.5928(4) 0.5277(3) 0.8863(3) 0.0284(9) Uani 1 1 d . . . . .
H1A H 0.5856 0.5900 0.9216 0.034 Uiso 1 1 calc R U . . .
H1B H 0.6191 0.4784 0.9423 0.034 Uiso 1 1 calc R U . . .
C2 C 0.4439(5) 0.5032(4) 0.8138(3) 0.0390(11) Uani 1 1 d . . . . .
H2A H 0.4091 0.4408 0.8355 0.047 Uiso 1 1 calc R U . . .
H2B H 0.3698 0.5522 0.8226 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6680(5) 0.6102(3) 0.7390(3) 0.0374(10) Uani 1 1 d . . . . .
H3A H 0.7402 0.6121 0.6915 0.045 Uiso 1 1 calc R U . . .
H3B H 0.6697 0.6729 0.7751 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5137(5) 0.5908(4) 0.6736(4) 0.0500(13) Uani 1 1 d . . . . .
H4A H 0.4461 0.6426 0.6860 0.060 Uiso 1 1 calc R U . . .
H4B H 0.5171 0.5909 0.5967 0.060 Uiso 1 1 calc R U . . .
C5 C 0.7108(4) 0.4382(3) 0.7643(3) 0.0316(9) Uani 1 1 d . . . . .
H5A H 0.7299 0.3856 0.8172 0.038 Uiso 1 1 calc R U . . .
H5B H 0.7902 0.4377 0.7228 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5603(5) 0.4239(4) 0.6897(4) 0.0481(13) Uani 1 1 d . . . . .
H6A H 0.5737 0.4229 0.6149 0.058 Uiso 1 1 calc R U . . .
H6B H 0.5191 0.3614 0.7050 0.058 Uiso 1 1 calc R U . . .
C7 C 0.8586(4) 0.5573(3) 0.8880(3) 0.0301(9) Uani 1 1 d . . . . .
H7A H 0.8507 0.6196 0.9229 0.036 Uiso 1 1 calc R U . . .
H7B H 0.9298 0.5650 0.8403 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9211(4) 0.4848(3) 0.9737(3) 0.0300(9) Uani 1 1 d . . . . .
H8A H 0.9226 0.4206 0.9414 0.036 Uiso 1 1 calc R U . . .
H8B H 0.8584 0.4819 1.0278 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.169(3) 3_566 ?
Mn1 O1 2.169(3) . ?
Mn1 O2 2.196(3) . ?
Mn1 O2 2.196(3) 3_566 ?
Mn1 O3 2.162(2) 3_566 ?
Mn1 O3 2.162(2) . ?
O1 H1C 0.8495 . ?
O1 H1D 0.8502 . ?
O2 H2C 0.8502 . ?
O2 H2D 0.8495 . ?
O3 H3C 0.8500 . ?
O3 H3D 0.8497 . ?
O4 H4C 0.8502 . ?
O4 H4D 0.8501 . ?
O5 H5C 0.8497 . ?
O5 H5D 0.8500 . ?
N1 C1 1.497(5) . ?
N1 C3 1.504(5) . ?
N1 C5 1.508(5) . ?
N1 C7 1.502(5) . ?
N2 C2 1.465(5) . ?
N2 C4 1.467(6) . ?
N2 C6 1.455(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.529(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.519(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.527(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.518(6) . ?
C8 C8 1.533(7) 3_767 ?
C8 H8A 0.9900 . ?
C8 H8B 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
O1 Mn1 O1 180.0 3_566 . ?
O1 Mn1 O2 93.54(11) 3_566 3_566 ?
O1 Mn1 O2 86.46(11) 3_566 . ?
O1 Mn1 O2 93.54(11) . . ?
O1 Mn1 O2 86.46(11) . 3_566 ?
O2 Mn1 O2 180.0 3_566 . ?
O3 Mn1 O1 91.57(10) . . ?
O3 Mn1 O1 88.43(10) 3_566 . ?
O3 Mn1 O1 91.57(10) 3_566 3_566 ?
O3 Mn1 O1 88.43(10) . 3_566 ?
O3 Mn1 O2 88.99(11) 3_566 . ?
O3 Mn1 O2 91.01(11) . . ?
O3 Mn1 O2 91.01(11) 3_566 3_566 ?
O3 Mn1 O2 88.99(11) . 3_566 ?
O3 Mn1 O3 180.00(14) 3_566 . ?
Mn1 O1 H1C 127.1 . . ?
Mn1 O1 H1D 115.9 . . ?
H1C O1 H1D 104.6 . . ?
Mn1 O2 H2C 99.3 . . ?
Mn1 O2 H2D 135.9 . . ?
H2C O2 H2D 107.8 . . ?
Mn1 O3 H3C 124.4 . . ?
Mn1 O3 H3D 118.8 . . ?
H3C O3 H3D 104.9 . . ?
H4C O4 H4D 108.3 . . ?
H5C O5 H5D 105.3 . . ?
C1 N1 C3 108.1(3) . . ?
C1 N1 C5 107.7(3) . . ?
C1 N1 C7 111.7(3) . . ?
C3 N1 C5 109.0(3) . . ?
C7 N1 C3 107.8(3) . . ?
C7 N1 C5 112.4(3) . . ?
C2 N2 C4 107.8(4) . . ?
C6 N2 C2 108.4(3) . . ?
C6 N2 C4 108.9(4) . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 C2 109.4(3) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N2 C2 C1 111.5(3) . . ?
N2 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
N1 C3 C4 109.4(3) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N2 C4 C3 111.8(3) . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 H5A 110.0 . . ?
N1 C5 H5B 110.0 . . ?
N1 C5 C6 108.7(3) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
N2 C6 C5 112.3(3) . . ?
N2 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N1 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
N1 C7 C8 115.2(3) . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C7 C8 C8 108.5(4) . 3_767 ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
C8 C8 H8A 110.0 3_767 . ?
C8 C8 H8B 110.0 3_767 . ?
H8A C8 H8B 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1D O4 0.85 1.88 2.721(4) 170.8 .
O2 H2C Br1 0.85 2.50 3.345(3) 173.0 .
O2 H2D Br2 0.85 2.45 3.304(3) 178.2 2
O3 H3C Br1 0.85 2.45 3.230(3) 152.9 .
O3 H3D O5 0.85 1.81 2.658(4) 176.8 .
O4 H4C Br2 0.85 2.44 3.293(3) 178.8 4_666
O4 H4D Br1 0.85 2.44 3.287(3) 175.6 2_545
O5 H5C Br2 0.85 2.44 3.284(3) 176.1 .
O5 H5D Br1 0.85 2.46 3.292(3) 167.8 2_545
C5 H5A O5 0.99 2.88 3.522(5) 123.1 4_666
C7 H7B O3 0.99 2.61 3.539(5) 155.3 3_666

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
N1 C1 C2 N2 -4.4(5) . . . . ?
N1 C3 C4 N2 -5.2(6) . . . . ?
N1 C5 C6 N2 -5.6(6) . . . . ?
N1 C7 C8 C8 174.1(4) . . . 3_767 ?
C1 N1 C3 C4 -55.8(5) . . . . ?
C1 N1 C5 C6 62.2(4) . . . . ?
C1 N1 C7 C8 63.0(4) . . . . ?
C2 N2 C4 C3 62.2(5) . . . . ?
C2 N2 C6 C5 -55.4(5) . . . . ?
C3 N1 C1 C2 61.1(4) . . . . ?
C3 N1 C5 C6 -54.9(5) . . . . ?
C3 N1 C7 C8 -178.3(4) . . . . ?
C4 N2 C2 C1 -56.4(5) . . . . ?
C4 N2 C6 C5 61.6(5) . . . . ?
C5 N1 C1 C2 -56.5(4) . . . . ?
C5 N1 C3 C4 61.1(5) . . . . ?
C5 N1 C7 C8 -58.2(4) . . . . ?
C6 N2 C2 C1 61.3(5) . . . . ?
C6 N2 C4 C3 -55.2(5) . . . . ?
C7 N1 C1 C2 179.6(3) . . . . ?
C7 N1 C3 C4 -176.7(4) . . . . ?
C7 N1 C5 C6 -174.3(4) . . . . ?

_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_b24070211ad4cmn_0m
_database_code_depnum_ccdc_archive 'CCDC 2441615'
loop_
_audit_author_name
_audit_author_address
'liu jiamin' University
_audit_update_record             
;
2025-04-07 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_audit_creation_date             2025-03-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C16 H32 N4'
_chemical_formula_sum            'C16 H32 Br4 Mn N4'
_chemical_formula_weight         655.03
_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 0.0137 0.0067 '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 -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.0162 2.2332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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                   10.9769(9)
_cell_length_b                   16.9599(14)
_cell_length_c                   12.4404(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.029(3)
_cell_angle_gamma                90
_cell_volume                     2316.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      59.337
_cell_measurement_theta_min      3.503
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    8.591
_exptl_absorpt_correction_T_max  0.0979
_exptl_absorpt_correction_T_min  0.0207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1191 before and 0.0786 after correction.
The Ratio of minimum to maximum transmission is 0.2114.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.007
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21579
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.385
_diffrn_reflns_theta_min         3.503
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   MetalJet
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_type              'Iiquid target Source'
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4443
_reflns_number_total             4937
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       '2024-07-03 '
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.993
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.050
_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)+(0.0616P)²+1.6940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
;
_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
Br1 Br -0.02022(4) 0.58451(3) 0.76578(4) 0.06849(17) Uani 1 1 d . . . . .
Br2 Br -0.34963(4) 0.68985(2) 0.80023(3) 0.05494(14) Uani 1 1 d . . . . .
Br3 Br -0.26226(5) 0.56970(2) 0.52484(3) 0.06494(16) Uani 1 1 d . . . . .
Br4 Br -0.33651(4) 0.45610(2) 0.81948(3) 0.06198(15) Uani 1 1 d . . . . .
Mn1 Mn -0.24319(5) 0.57070(3) 0.72502(4) 0.05039(17) Uani 1 1 d . . . . .
N1 N 0.1951(3) 0.38616(16) 0.8813(2) 0.0473(6) Uani 1 1 d . . . . .
N2 N -0.0048(3) 0.30635(18) 0.8817(3) 0.0603(7) Uani 1 1 d . . . . .
N3 N 0.3275(3) 0.66126(16) 0.6186(2) 0.0478(6) Uani 1 1 d . . . . .
N4 N 0.3390(3) 0.72295(18) 0.4308(2) 0.0578(7) Uani 1 1 d . . . . .
C1 C 0.2146(4) 0.3041(2) 0.9260(3) 0.0550(8) Uani 1 1 d . . . . .
H1A H 0.2538 0.3074 0.9975 0.066 Uiso 1 1 calc R U . . .
H1B H 0.2687 0.2738 0.8776 0.066 Uiso 1 1 calc R U . . .
C2 C 0.0911(4) 0.2625(2) 0.9356(3) 0.0627(9) Uani 1 1 d . . . . .
H2A H 0.0971 0.2092 0.9037 0.075 Uiso 1 1 calc R U . . .
H2B H 0.0701 0.2565 1.0126 0.075 Uiso 1 1 calc R U . . .
C3 C 0.1468(4) 0.3777(2) 0.7687(3) 0.0606(9) Uani 1 1 d . . . . .
H3A H 0.2101 0.3548 0.7215 0.073 Uiso 1 1 calc R U . . .
H3B H 0.1238 0.4300 0.7398 0.073 Uiso 1 1 calc R U . . .
C4 C 0.0347(5) 0.3235(3) 0.7722(4) 0.0741(12) Uani 1 1 d . . . . .
H4A H -0.0330 0.3488 0.7327 0.089 Uiso 1 1 calc R U . . .
H4B H 0.0543 0.2733 0.7353 0.089 Uiso 1 1 calc R U . . .
C5 C 0.1005(4) 0.4261(2) 0.9495(3) 0.0573(9) Uani 1 1 d . . . . .
H5A H 0.0897 0.4813 0.9257 0.069 Uiso 1 1 calc R U . . .
H5B H 0.1269 0.4264 1.0255 0.069 Uiso 1 1 calc R U . . .
C6 C -0.0207(4) 0.3811(2) 0.9387(4) 0.0677(10) Uani 1 1 d . . . . .
H6A H -0.0542 0.3707 1.0111 0.081 Uiso 1 1 calc R U . . .
H6B H -0.0800 0.4143 0.8992 0.081 Uiso 1 1 calc R U . . .
C7 C 0.3160(3) 0.4297(2) 0.8867(3) 0.0514(8) Uani 1 1 d . . . . .
H7A H 0.3485 0.4239 0.9605 0.062 Uiso 1 1 calc R U . . .
H7B H 0.3736 0.4027 0.8377 0.062 Uiso 1 1 calc R U . . .
C8 C 0.3164(3) 0.5168(2) 0.8588(3) 0.0525(7) Uani 1 1 d . . . . .
H8A H 0.3885 0.5411 0.8934 0.063 Uiso 1 1 calc R U . . .
H8B H 0.2433 0.5411 0.8916 0.063 Uiso 1 1 calc R U . . .
C9 C 0.3182(3) 0.5391(2) 0.7398(3) 0.0520(7) Uani 1 1 d . . . . .
H9A H 0.3903 0.5156 0.7043 0.062 Uiso 1 1 calc R U . . .
H9B H 0.2441 0.5190 0.7037 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3231(3) 0.6284(2) 0.7322(3) 0.0500(7) Uani 1 1 d . . . . .
H10A H 0.2506 0.6504 0.7688 0.060 Uiso 1 1 calc R U . . .
H10B H 0.3959 0.6471 0.7716 0.060 Uiso 1 1 calc R U . . .
C11 C 0.4320(3) 0.6268(2) 0.5567(3) 0.0548(8) Uani 1 1 d . . . . .
H11A H 0.4203 0.5693 0.5482 0.066 Uiso 1 1 calc R U . . .
H11B H 0.5091 0.6357 0.5962 0.066 Uiso 1 1 calc R U . . .
C12 C 0.4386(4) 0.6662(2) 0.4457(3) 0.0603(9) Uani 1 1 d . . . . .
H12A H 0.5177 0.6937 0.4382 0.072 Uiso 1 1 calc R U . . .
H12B H 0.4339 0.6252 0.3891 0.072 Uiso 1 1 calc R U . . .
C13 C 0.3462(4) 0.7493(2) 0.6267(3) 0.0633(10) Uani 1 1 d . . . . .
H13A H 0.4240 0.7607 0.6639 0.076 Uiso 1 1 calc R U . . .
H13B H 0.2791 0.7734 0.6685 0.076 Uiso 1 1 calc R U . . .
C14 C 0.3486(4) 0.7835(2) 0.5133(3) 0.0640(9) Uani 1 1 d . . . . .
H14A H 0.2803 0.8211 0.5050 0.077 Uiso 1 1 calc R U . . .
H14B H 0.4255 0.8130 0.5030 0.077 Uiso 1 1 calc R U . . .
C15 C 0.2118(3) 0.6465(2) 0.5594(3) 0.0547(8) Uani 1 1 d . . . . .
H15A H 0.1430 0.6718 0.5975 0.066 Uiso 1 1 calc R U . . .
H15B H 0.1958 0.5891 0.5554 0.066 Uiso 1 1 calc R U . . .
C16 C 0.2237(4) 0.6808(3) 0.4457(3) 0.0618(9) Uani 1 1 d . . . . .
H16A H 0.2183 0.6375 0.3925 0.074 Uiso 1 1 calc R U . . .
H16B H 0.1552 0.7174 0.4322 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.5102(8) . ?
Br2 Mn1 2.5150(6) . ?
Br3 Mn1 2.4991(7) . ?
Br4 Mn1 2.4918(7) . ?
N1 C1 1.514(4) . ?
N1 C3 1.504(4) . ?
N1 C5 1.502(4) . ?
N1 C7 1.520(5) . ?
N2 C2 1.452(5) . ?
N2 C4 1.459(6) . ?
N2 C6 1.463(5) . ?
N3 C10 1.520(4) . ?
N3 C11 1.500(4) . ?
N3 C13 1.510(4) . ?
N3 C15 1.489(4) . ?
N4 C12 1.468(5) . ?
N4 C14 1.455(5) . ?
N4 C16 1.466(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.532(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.537(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.538(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.518(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.527(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.520(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.535(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.527(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.535(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 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
Br1 Mn1 Br2 107.64(3) . . ?
Br3 Mn1 Br1 106.44(3) . . ?
Br3 Mn1 Br2 109.72(2) . . ?
Br4 Mn1 Br1 112.24(2) . . ?
Br4 Mn1 Br2 105.08(2) . . ?
Br4 Mn1 Br3 115.49(3) . . ?
C1 N1 C7 107.9(3) . . ?
C3 N1 C1 107.7(3) . . ?
C3 N1 C7 113.2(3) . . ?
C5 N1 C1 107.7(3) . . ?
C5 N1 C3 108.9(3) . . ?
C5 N1 C7 111.1(3) . . ?
C2 N2 C4 108.5(4) . . ?
C2 N2 C6 107.9(3) . . ?
C4 N2 C6 108.4(3) . . ?
C11 N3 C10 111.1(3) . . ?
C11 N3 C13 108.4(3) . . ?
C13 N3 C10 107.7(3) . . ?
C15 N3 C10 111.7(3) . . ?
C15 N3 C11 109.4(3) . . ?
C15 N3 C13 108.4(3) . . ?
C14 N4 C12 108.7(3) . . ?
C14 N4 C16 108.5(3) . . ?
C16 N4 C12 107.9(3) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C2 109.1(3) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
N2 C2 C1 111.7(3) . . ?
N2 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 H3A 110.1 . . ?
N1 C3 H3B 110.1 . . ?
N1 C3 C4 108.2(3) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
N2 C4 C3 112.6(3) . . ?
N2 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
N1 C5 C6 109.0(3) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
N2 C6 C5 111.6(3) . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N1 C7 H7A 107.9 . . ?
N1 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
C8 C7 N1 117.8(3) . . ?
C8 C7 H7A 107.9 . . ?
C8 C7 H7B 107.9 . . ?
C7 C8 H8A 107.9 . . ?
C7 C8 H8B 107.9 . . ?
C7 C8 C9 117.5(3) . . ?
H8A C8 H8B 107.2 . . ?
C9 C8 H8A 107.9 . . ?
C9 C8 H8B 107.9 . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 C8 107.9(3) . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
N3 C10 C9 115.1(3) . . ?
N3 C10 H10A 108.5 . . ?
N3 C10 H10B 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N3 C11 H11A 109.8 . . ?
N3 C11 H11B 109.8 . . ?
N3 C11 C12 109.2(3) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
N4 C12 C11 111.3(3) . . ?
N4 C12 H12A 109.4 . . ?
N4 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N3 C13 H13A 110.0 . . ?
N3 C13 H13B 110.0 . . ?
N3 C13 C14 108.4(3) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
N4 C14 C13 112.5(3) . . ?
N4 C14 H14A 109.1 . . ?
N4 C14 H14B 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
N3 C15 H15A 110.0 . . ?
N3 C15 H15B 110.0 . . ?
N3 C15 C16 108.6(3) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
N4 C16 C15 112.0(3) . . ?
N4 C16 H16A 109.2 . . ?
N4 C16 H16B 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A Br2 0.99 2.73 3.716(4) 176.1 3_567
C1 H1B Br2 0.99 2.78 3.725(4) 160.5 2_546
C5 H5A Br1 0.99 2.91 3.768(4) 145.3 .
C5 H5B Br1 0.99 2.85 3.655(4) 138.5 3_567
C6 H6A Br1 0.99 2.99 3.750(5) 134.3 3_567
C11 H11B Br3 0.99 2.89 3.515(4) 122.1 1_655
C15 H15A Br1 0.99 3.13 3.767(4) 123.6 .
C15 H15A N2 0.99 2.75 3.613(5) 145.6 2_556

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
N1 C1 C2 N2 10.7(4) . . . . ?
N1 C3 C4 N2 9.3(5) . . . . ?
N1 C5 C6 N2 9.8(5) . . . . ?
N1 C7 C8 C9 -80.8(4) . . . . ?
N3 C11 C12 N4 -2.4(4) . . . . ?
N3 C13 C14 N4 -3.0(5) . . . . ?
N3 C15 C16 N4 -4.5(4) . . . . ?
C1 N1 C3 C4 53.1(4) . . . . ?
C1 N1 C5 C6 -63.6(4) . . . . ?
C1 N1 C7 C8 -172.7(3) . . . . ?
C2 N2 C4 C3 -64.1(5) . . . . ?
C2 N2 C6 C5 53.5(5) . . . . ?
C3 N1 C1 C2 -64.9(4) . . . . ?
C3 N1 C5 C6 53.0(4) . . . . ?
C3 N1 C7 C8 68.2(4) . . . . ?
C4 N2 C2 C1 51.8(4) . . . . ?
C4 N2 C6 C5 -63.8(5) . . . . ?
C5 N1 C1 C2 52.5(4) . . . . ?
C5 N1 C3 C4 -63.5(4) . . . . ?
C5 N1 C7 C8 -54.9(4) . . . . ?
C6 N2 C2 C1 -65.4(4) . . . . ?
C6 N2 C4 C3 52.8(5) . . . . ?
C7 N1 C1 C2 172.5(3) . . . . ?
C7 N1 C3 C4 172.3(3) . . . . ?
C7 N1 C5 C6 178.4(3) . . . . ?
C7 C8 C9 C10 -177.9(3) . . . . ?
C8 C9 C10 N3 179.0(3) . . . . ?
C10 N3 C11 C12 -175.8(3) . . . . ?
C10 N3 C13 C14 -179.0(3) . . . . ?
C10 N3 C15 C16 -179.7(3) . . . . ?
C11 N3 C10 C9 -55.2(4) . . . . ?
C11 N3 C13 C14 60.7(4) . . . . ?
C11 N3 C15 C16 -56.2(4) . . . . ?
C12 N4 C14 C13 -57.1(5) . . . . ?
C12 N4 C16 C15 61.8(4) . . . . ?
C13 N3 C10 C9 -173.8(3) . . . . ?
C13 N3 C11 C12 -57.6(4) . . . . ?
C13 N3 C15 C16 61.8(4) . . . . ?
C14 N4 C12 C11 60.1(4) . . . . ?
C14 N4 C16 C15 -55.8(4) . . . . ?
C15 N3 C10 C9 67.3(4) . . . . ?
C15 N3 C11 C12 60.4(4) . . . . ?
C15 N3 C13 C14 -58.0(4) . . . . ?
C16 N4 C12 C11 -57.4(4) . . . . ?
C16 N4 C14 C13 60.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
