# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
#######################################################################

data_3_l7_auto
_database_code_depnum_ccdc_archive 'CCDC 2412995'
loop_
_audit_author_name
_audit_author_address
'Jiali Fan'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-12-26 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C19 H38 N4'
_chemical_formula_sum            'C19 H38 Br4 Mn N4'
_chemical_formula_weight         697.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNMnBr
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'

_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                   11.7423(4)
_cell_length_b                   13.7327(5)
_cell_length_c                   16.2406(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.819(3)
_cell_angle_gamma                90
_cell_volume                     2613.04(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7070
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      25.9230
_cell_measurement_theta_min      2.2800
_shelx_estimated_absorpt_T_max   0.619
_shelx_estimated_absorpt_T_min   0.503
_exptl_absorpt_coefficient_mu    6.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27377
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.624
_diffrn_reflns_theta_min         2.285
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00   1.00   0.50    2.00    --   -7.90  98.00 -40.00   88
  2  ω    -26.00  19.00   0.50    2.00    --   -7.90  57.00   0.00   90
  3  ω     35.00  66.00   0.50    2.00    --   -7.90  57.00   0.00   62
  4  ω    -11.00  27.00   0.50    2.00    --   -7.90 -98.00-147.00   76
  5  ω    -18.00  28.00   0.50    2.00    --   -7.90 -99.00  60.00   92
  6  ω    -17.00  40.00   0.50    2.00    --    7.04 -99.00 150.00  114
  7  ω    -11.00  38.00   0.50    2.00    --    7.04  57.00-120.00   98
  8  ω    -15.00  11.00   0.50    2.00    --    7.04 -98.00-147.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0234812000
_diffrn_orient_matrix_UB_12      0.0036169000
_diffrn_orient_matrix_UB_13      -0.0412928000
_diffrn_orient_matrix_UB_21      -0.0171275000
_diffrn_orient_matrix_UB_22      0.0485205000
_diffrn_orient_matrix_UB_23      0.0074918000
_diffrn_orient_matrix_UB_31      0.0531111000
_diffrn_orient_matrix_UB_32      0.0172749000
_diffrn_orient_matrix_UB_33      -0.0124923000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4504
_reflns_number_total             6704
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.95a 64-bit (release 03-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.745
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6704
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0933
_refine_ls_restrained_S_all      1.115
_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)+(0.0491P)²+20.4007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1913
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim N1 \\sim C3 \\sim C5 \\sim C2 \\sim C4 \\sim C6 \\sim N2 \\sim C7
\\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim N3 \\sim C14
\\sim C16 \\sim C18 \\sim C15 \\sim C17 \\sim C19 \\sim N4: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3.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),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
;
_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 0.17738(8) 0.39477(8) 0.11744(5) 0.0589(3) Uani 1 1 d . . . . .
Br2 Br 0.14881(8) 0.55612(8) 0.33030(5) 0.0625(3) Uani 1 1 d . . . . .
Br3 Br 0.39917(13) 0.60919(9) 0.16639(6) 0.0883(4) Uani 1 1 d . . . . .
Br4 Br 0.41175(8) 0.37598(8) 0.32169(6) 0.0621(3) Uani 1 1 d . . . . .
Mn1 Mn 0.28387(11) 0.48412(9) 0.23371(7) 0.0450(3) Uani 1 1 d . . . . .
N1 N 0.2830(7) 0.8671(6) 0.3978(5) 0.070(2) Uani 1 1 d . U . . .
N2 N 0.4618(6) 0.7618(5) 0.4263(4) 0.0436(14) Uani 1 1 d . U . . .
N3 N 1.0648(6) 0.2323(5) 0.3736(4) 0.0481(15) Uani 1 1 d . U . . .
N4 N 1.1832(7) 0.0989(6) 0.3150(5) 0.0624(18) Uani 1 1 d . U . . .
C1 C 0.3166(10) 0.8235(9) 0.3228(6) 0.080(3) Uani 1 1 d . U . . .
H1A H 0.333711 0.875430 0.283230 0.096 Uiso 1 1 calc R U . . .
H1B H 0.252352 0.784382 0.297867 0.096 Uiso 1 1 calc R U . . .
C2 C 0.4211(10) 0.7583(8) 0.3376(6) 0.072(2) Uani 1 1 d . U . . .
H2A H 0.401173 0.690465 0.321696 0.087 Uiso 1 1 calc R U . . .
H2B H 0.482462 0.780614 0.303142 0.087 Uiso 1 1 calc R U . . .
C3 C 0.2621(9) 0.7865(8) 0.4569(7) 0.071(2) Uani 1 1 d . U . . .
H3A H 0.199193 0.744756 0.433452 0.085 Uiso 1 1 calc R U . . .
H3B H 0.238417 0.814338 0.509297 0.085 Uiso 1 1 calc R U . . .
C4 C 0.3680(8) 0.7254(7) 0.4738(6) 0.064(2) Uani 1 1 d . U . . .
H4A H 0.391352 0.727429 0.533489 0.076 Uiso 1 1 calc R U . . .
H4B H 0.351158 0.656865 0.458488 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3738(9) 0.9250(7) 0.4349(7) 0.067(2) Uani 1 1 d . U . . .
H5A H 0.350502 0.952034 0.487736 0.080 Uiso 1 1 calc R U . . .
H5B H 0.389168 0.980234 0.398040 0.080 Uiso 1 1 calc R U . . .
C6 C 0.4815(8) 0.8655(6) 0.4506(6) 0.061(2) Uani 1 1 d . U . . .
H6A H 0.542779 0.893154 0.418749 0.073 Uiso 1 1 calc R U . . .
H6B H 0.506805 0.868842 0.509953 0.073 Uiso 1 1 calc R U . . .
C7 C 0.5712(7) 0.7070(6) 0.4438(5) 0.0493(18) Uani 1 1 d . U . . .
H7A H 0.583786 0.699873 0.504345 0.059 Uiso 1 1 calc R U . . .
H7B H 0.634140 0.747692 0.425111 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5815(8) 0.6078(7) 0.4060(6) 0.060(2) Uani 1 1 d . U . . .
H8A H 0.573449 0.612863 0.345108 0.072 Uiso 1 1 calc R U . . .
H8B H 0.520034 0.564937 0.423964 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6990(8) 0.5637(6) 0.4332(6) 0.058(2) Uani 1 1 d . U . . .
H9A H 0.757916 0.614617 0.428560 0.070 Uiso 1 1 calc R U . . .
H9B H 0.698784 0.545322 0.492172 0.070 Uiso 1 1 calc R U . . .
C10 C 0.7320(8) 0.4764(7) 0.3851(5) 0.055(2) Uani 1 1 d . U . . .
H10A H 0.738420 0.495146 0.326683 0.066 Uiso 1 1 calc R U . . .
H10B H 0.671754 0.426225 0.386856 0.066 Uiso 1 1 calc R U . . .
C11 C 0.8447(8) 0.4343(7) 0.4194(6) 0.055(2) Uani 1 1 d . U . . .
H11A H 0.836645 0.415314 0.477505 0.066 Uiso 1 1 calc R U . . .
H11B H 0.903272 0.486104 0.419359 0.066 Uiso 1 1 calc R U . . .
C12 C 0.8887(7) 0.3450(7) 0.3727(5) 0.0522(19) Uani 1 1 d . U . . .
H12A H 0.834803 0.289888 0.375876 0.063 Uiso 1 1 calc R U . . .
H12B H 0.895595 0.361314 0.313877 0.063 Uiso 1 1 calc R U . . .
C13 C 1.0035(7) 0.3178(7) 0.4128(5) 0.0502(18) Uani 1 1 d . U . . .
H13A H 0.993728 0.301547 0.471288 0.060 Uiso 1 1 calc R U . . .
H13B H 1.053732 0.375646 0.412120 0.060 Uiso 1 1 calc R U . . .
C14 C 1.0669(8) 0.2463(7) 0.2835(5) 0.055(2) Uani 1 1 d . U . . .
H14A H 1.093866 0.312674 0.271140 0.066 Uiso 1 1 calc R U . . .
H14B H 0.989465 0.237543 0.256500 0.066 Uiso 1 1 calc R U . . .
C15 C 1.1509(8) 0.1677(7) 0.2516(6) 0.062(2) Uani 1 1 d . U . . .
H15A H 1.113514 0.133195 0.203589 0.075 Uiso 1 1 calc R U . . .
H15B H 1.220006 0.200393 0.233258 0.075 Uiso 1 1 calc R U . . .
C16 C 1.0117(8) 0.1348(6) 0.3903(6) 0.056(2) Uani 1 1 d . U . . .
H16A H 1.014253 0.122325 0.450420 0.068 Uiso 1 1 calc R U . . .
H16B H 0.930914 0.133832 0.368436 0.068 Uiso 1 1 calc R U . . .
C17 C 1.0789(8) 0.0583(7) 0.3480(7) 0.063(2) Uani 1 1 d . U . . .
H17A H 1.100528 0.005812 0.387884 0.075 Uiso 1 1 calc R U . . .
H17B H 1.030307 0.029230 0.302287 0.075 Uiso 1 1 calc R U . . .
C18 C 1.1815(7) 0.2355(6) 0.4131(5) 0.0533(19) Uani 1 1 d . U . . .
H18A H 1.179095 0.231461 0.473823 0.064 Uiso 1 1 calc R U . . .
H18B H 1.219286 0.297268 0.399297 0.064 Uiso 1 1 calc R U . . .
C19 C 1.2485(8) 0.1477(7) 0.3807(6) 0.062(2) Uani 1 1 d . U . . .
H19A H 1.321415 0.170903 0.360371 0.075 Uiso 1 1 calc R U . . .
H19B H 1.266535 0.101382 0.426363 0.075 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 2.5140(14) . ?
Br2 Mn1 2.5070(15) . ?
Br3 Mn1 2.4850(16) . ?
Br4 Mn1 2.4932(16) . ?
N1 C1 1.436(13) . ?
N1 C3 1.496(13) . ?
N1 C5 1.430(13) . ?
N2 C2 1.489(11) . ?
N2 C4 1.474(11) . ?
N2 C6 1.492(11) . ?
N2 C7 1.500(10) . ?
N3 C13 1.537(11) . ?
N3 C14 1.477(11) . ?
N3 C16 1.509(11) . ?
N3 C18 1.475(10) . ?
N4 C15 1.430(12) . ?
N4 C17 1.479(12) . ?
N4 C19 1.438(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.525(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.510(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.513(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.502(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.543(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.497(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.515(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.548(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.505(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.574(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.507(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.550(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 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
Br2 Mn1 Br1 111.02(6) . . ?
Br3 Mn1 Br1 105.38(5) . . ?
Br3 Mn1 Br2 112.87(6) . . ?
Br3 Mn1 Br4 109.81(6) . . ?
Br4 Mn1 Br1 112.97(6) . . ?
Br4 Mn1 Br2 104.97(5) . . ?
C1 N1 C3 107.5(9) . . ?
C5 N1 C1 110.5(9) . . ?
C5 N1 C3 107.0(8) . . ?
C2 N2 C6 108.8(7) . . ?
C2 N2 C7 112.5(7) . . ?
C4 N2 C2 107.0(8) . . ?
C4 N2 C6 107.1(7) . . ?
C4 N2 C7 113.1(7) . . ?
C6 N2 C7 108.3(7) . . ?
C14 N3 C13 110.5(6) . . ?
C14 N3 C16 109.1(7) . . ?
C16 N3 C13 113.1(7) . . ?
C18 N3 C13 104.1(6) . . ?
C18 N3 C14 110.5(7) . . ?
C18 N3 C16 109.4(7) . . ?
C15 N4 C17 108.9(7) . . ?
C15 N4 C19 109.2(8) . . ?
C19 N4 C17 108.7(8) . . ?
N1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
N1 C1 C2 112.0(8) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
N2 C2 C1 109.6(8) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
N1 C3 C4 111.1(8) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
N2 C4 C3 110.6(8) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
N1 C5 C6 111.2(8) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
N2 C6 C5 111.0(8) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 H7A 107.8 . . ?
N2 C7 H7B 107.8 . . ?
N2 C7 C8 118.0(7) . . ?
H7A C7 H7B 107.1 . . ?
C8 C7 H7A 107.8 . . ?
C8 C7 H7B 107.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
C7 C8 C9 109.4(7) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 C8 115.0(7) . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111.4(7) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 108.3 . . ?
C10 C11 H11B 108.3 . . ?
C10 C11 C12 115.7(7) . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 C11 107.7(7) . . ?
C13 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
N3 C13 H13A 108.2 . . ?
N3 C13 H13B 108.2 . . ?
C12 C13 N3 116.2(7) . . ?
C12 C13 H13A 108.2 . . ?
C12 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
N3 C14 H14A 110.4 . . ?
N3 C14 H14B 110.4 . . ?
N3 C14 C15 106.8(7) . . ?
H14A C14 H14B 108.6 . . ?
C15 C14 H14A 110.4 . . ?
C15 C14 H14B 110.4 . . ?
N4 C15 C14 111.0(8) . . ?
N4 C15 H15A 109.4 . . ?
N4 C15 H15B 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N3 C16 H16A 110.2 . . ?
N3 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C17 C16 N3 107.5(7) . . ?
C17 C16 H16A 110.2 . . ?
C17 C16 H16B 110.2 . . ?
N4 C17 C16 111.9(8) . . ?
N4 C17 H17A 109.2 . . ?
N4 C17 H17B 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N3 C18 H18A 110.1 . . ?
N3 C18 H18B 110.1 . . ?
N3 C18 C19 107.9(7) . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
N4 C19 C18 110.9(7) . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?

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 -2.3(14) . . . . ?
N1 C3 C4 N2 -0.8(12) . . . . ?
N1 C5 C6 N2 -2.4(12) . . . . ?
N2 C7 C8 C9 -178.8(8) . . . . ?
N3 C14 C15 N4 9.5(11) . . . . ?
N3 C16 C17 N4 8.4(10) . . . . ?
N3 C18 C19 N4 7.9(11) . . . . ?
C1 N1 C3 C4 59.3(11) . . . . ?
C1 N1 C5 C6 -56.5(11) . . . . ?
C2 N2 C4 C3 -58.4(10) . . . . ?
C2 N2 C6 C5 57.7(10) . . . . ?
C2 N2 C7 C8 -45.2(11) . . . . ?
C3 N1 C1 C2 -56.9(13) . . . . ?
C3 N1 C5 C6 60.3(11) . . . . ?
C4 N2 C2 C1 60.8(11) . . . . ?
C4 N2 C6 C5 -57.6(10) . . . . ?
C4 N2 C7 C8 76.1(10) . . . . ?
C5 N1 C1 C2 59.5(13) . . . . ?
C5 N1 C3 C4 -59.4(11) . . . . ?
C6 N2 C2 C1 -54.5(11) . . . . ?
C6 N2 C4 C3 58.0(10) . . . . ?
C6 N2 C7 C8 -165.4(8) . . . . ?
C7 N2 C2 C1 -174.4(9) . . . . ?
C7 N2 C4 C3 177.2(8) . . . . ?
C7 N2 C6 C5 -179.8(8) . . . . ?
C7 C8 C9 C10 -166.1(8) . . . . ?
C8 C9 C10 C11 -176.4(8) . . . . ?
C9 C10 C11 C12 -178.5(8) . . . . ?
C10 C11 C12 C13 176.8(8) . . . . ?
C11 C12 C13 N3 -177.9(7) . . . . ?
C13 N3 C14 C15 169.0(7) . . . . ?
C13 N3 C16 C17 179.5(7) . . . . ?
C13 N3 C18 C19 177.0(7) . . . . ?
C14 N3 C13 C12 49.9(10) . . . . ?
C14 N3 C16 C17 56.1(9) . . . . ?
C14 N3 C18 C19 -64.4(9) . . . . ?
C15 N4 C17 C16 -64.6(10) . . . . ?
C15 N4 C19 C18 55.3(10) . . . . ?
C16 N3 C13 C12 -72.8(9) . . . . ?
C16 N3 C14 C15 -66.0(9) . . . . ?
C16 N3 C18 C19 55.8(9) . . . . ?
C17 N4 C15 C14 53.1(10) . . . . ?
C17 N4 C19 C18 -63.4(10) . . . . ?
C18 N3 C13 C12 168.6(8) . . . . ?
C18 N3 C14 C15 54.3(9) . . . . ?
C18 N3 C16 C17 -64.9(9) . . . . ?
C19 N4 C15 C14 -65.4(10) . . . . ?
C19 N4 C17 C16 54.3(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.303
_oxdiff_exptl_absorpt_empirical_full_min 0.839
####################################################################### 
# 
# 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_3_l8_auto
_database_code_depnum_ccdc_archive 'CCDC 2412996'
loop_
_audit_author_name
_audit_author_address
'Jiali Fan'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-12-26 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C20 H40 N4'
_chemical_formula_sum            'C20 H40 Br4 Mn N4'
_chemical_formula_weight         711.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNMnBr
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'

_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                   14.8046(7)
_cell_length_b                   34.8846(13)
_cell_length_c                   17.0954(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.379(5)
_cell_angle_gamma                90
_cell_volume                     8164.0(6)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    13778
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      27.2880
_cell_measurement_theta_min      2.1710
_shelx_estimated_absorpt_T_max   0.741
_shelx_estimated_absorpt_T_min   0.448
_exptl_absorpt_coefficient_mu    6.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4236
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.768
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50503
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.768
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.737
_diffrn_reflns_theta_min         2.174
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.768
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  77.00   0.50   10.00    --    7.12  77.00 -30.00  112
  2  ω    -15.00  35.00   0.50   10.00    --    7.12 -99.00   0.00  100
  3  ω      9.00  74.00   0.50   10.00    --    7.12  57.00 -90.00  130
  4  ω    -18.00   7.00   0.50   10.00    --    7.12 -99.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0070755000
_diffrn_orient_matrix_UB_12      0.0068131000
_diffrn_orient_matrix_UB_13      0.0410194000
_diffrn_orient_matrix_UB_21      -0.0014073000
_diffrn_orient_matrix_UB_22      -0.0191091000
_diffrn_orient_matrix_UB_23      0.0137252000
_diffrn_orient_matrix_UB_31      0.0512802000
_diffrn_orient_matrix_UB_32      -0.0014278000
_diffrn_orient_matrix_UB_33      0.0119486000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10108
_reflns_number_total             19549
_reflns_odcompleteness_completeness 98.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.548
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         19549
_refine_ls_number_restraints     486
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      0.983
_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)+(0.1159P)²+7.3014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.2176
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
N5 \\sim N6 \\sim N7 \\sim N8 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N9 \\sim N10 \\sim N11 \\sim N12 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N1 \\sim N2 \\sim N3 \\sim N4 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5
\\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13
\\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3.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),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
  C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,
 H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
 C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B),
  C59(H59A,H59B), C60(H60A,H60B)
;
_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 0.74440(6) 0.33491(3) 0.63919(5) 0.0677(3) Uani 1 1 d . . . . .
Br2 Br 0.85182(7) 0.40347(3) 0.84226(5) 0.0670(3) Uani 1 1 d . . . . .
Br3 Br 0.66267(8) 0.31932(3) 0.84617(5) 0.0704(3) Uani 1 1 d . . . . .
Br4 Br 0.56420(8) 0.41040(3) 0.68692(5) 0.0735(3) Uani 1 1 d . . . . .
Mn1 Mn 0.70498(9) 0.36577(3) 0.75418(6) 0.0481(3) Uani 1 1 d . . . . .
Br5 Br 0.30282(7) 0.49964(2) 0.62569(5) 0.0571(2) Uani 1 1 d . . . . .
Br6 Br 0.40580(7) 0.58168(3) 0.81217(5) 0.0701(3) Uani 1 1 d . . . . .
Br7 Br 0.12100(8) 0.58433(3) 0.62775(5) 0.0729(3) Uani 1 1 d . . . . .
Br8 Br 0.20963(6) 0.51045(2) 0.82824(5) 0.0532(2) Uani 1 1 d . . . . .
Mn2 Mn 0.25975(8) 0.54433(3) 0.72054(6) 0.0427(3) Uani 1 1 d . . . . .
Br9 Br 0.72448(8) 0.65232(2) 0.87465(6) 0.0646(3) Uani 1 1 d . . . . .
Br10 Br 0.63120(6) 0.73311(3) 0.68068(5) 0.0590(2) Uani 1 1 d . . . . .
Br11 Br 0.89570(7) 0.73993(3) 0.87173(5) 0.0634(3) Uani 1 1 d . . . . .
Br12 Br 0.83333(7) 0.65797(3) 0.68349(6) 0.0725(3) Uani 1 1 d . . . . .
Mn3 Mn 0.77090(8) 0.69418(3) 0.77810(6) 0.0460(3) Uani 1 1 d . . . . .
N1 N 0.6363(5) 0.61802(18) 0.0905(4) 0.0489(15) Uani 1 1 d . U . . .
N2 N 0.5353(4) 0.56378(15) 0.1200(3) 0.0363(12) Uani 1 1 d . U . . .
N3 N -0.1134(4) 0.38054(16) 0.0968(3) 0.0367(12) Uani 1 1 d . U . . .
N4 N -0.1978(5) 0.32285(19) 0.1349(4) 0.0544(15) Uani 1 1 d . U . . .
C1 C 0.6035(7) 0.5910(2) 0.0206(5) 0.060(2) Uani 1 1 d . U . . .
H1A H 0.659748 0.583238 0.006325 0.073 Uiso 1 1 calc R U . . .
H1B H 0.554895 0.603592 -0.029695 0.073 Uiso 1 1 calc R U . . .
C2 C 0.5571(6) 0.5548(2) 0.0430(4) 0.0524(18) Uani 1 1 d . U . . .
H2A H 0.496173 0.547867 -0.004942 0.063 Uiso 1 1 calc R U . . .
H2B H 0.602862 0.532878 0.054607 0.063 Uiso 1 1 calc R U . . .
C3 C 0.6944(6) 0.5966(2) 0.1673(5) 0.0499(18) Uani 1 1 d . U . . .
H3A H 0.726572 0.614905 0.214003 0.060 Uiso 1 1 calc R U . . .
H3B H 0.746076 0.581983 0.157010 0.060 Uiso 1 1 calc R U . . .
C4 C 0.6307(5) 0.5691(2) 0.1933(4) 0.0436(16) Uani 1 1 d . U . . .
H4A H 0.664225 0.544117 0.209898 0.052 Uiso 1 1 calc R U . . .
H4B H 0.618935 0.579647 0.242312 0.052 Uiso 1 1 calc R U . . .
C5 C 0.5520(6) 0.6332(2) 0.1036(5) 0.057(2) Uani 1 1 d . U . . .
H5A H 0.517264 0.651486 0.057673 0.068 Uiso 1 1 calc R U . . .
H5B H 0.574085 0.647388 0.157849 0.068 Uiso 1 1 calc R U . . .
C6 C 0.4806(6) 0.6010(2) 0.1053(5) 0.0477(17) Uani 1 1 d . U . . .
H6A H 0.456698 0.605713 0.151167 0.057 Uiso 1 1 calc R U . . .
H6B H 0.423711 0.600176 0.050803 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4796(5) 0.53168(19) 0.1408(4) 0.0399(15) Uani 1 1 d . U . . .
H7A H 0.511511 0.507120 0.137651 0.048 Uiso 1 1 calc R U . . .
H7B H 0.485360 0.534963 0.200052 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3728(5) 0.52863(19) 0.0854(4) 0.0423(16) Uani 1 1 d . U . . .
H8A H 0.364755 0.524574 0.025772 0.051 Uiso 1 1 calc R U . . .
H8B H 0.338409 0.552540 0.088693 0.051 Uiso 1 1 calc R U . . .
C9 C 0.3301(5) 0.4945(2) 0.1168(5) 0.0455(17) Uani 1 1 d . U . . .
H9A H 0.364482 0.470802 0.111824 0.055 Uiso 1 1 calc R U . . .
H9B H 0.342692 0.498273 0.177444 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2219(5) 0.4891(2) 0.0688(4) 0.0449(17) Uani 1 1 d . U . . .
H10A H 0.209212 0.484029 0.008559 0.054 Uiso 1 1 calc R U . . .
H10B H 0.187347 0.512971 0.071901 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1820(5) 0.4561(2) 0.1041(5) 0.0486(17) Uani 1 1 d . U . . .
H11A H 0.215502 0.432257 0.098636 0.058 Uiso 1 1 calc R U . . .
H11B H 0.199204 0.460662 0.165236 0.058 Uiso 1 1 calc R U . . .
C12 C 0.0725(5) 0.4494(2) 0.0631(4) 0.0433(16) Uani 1 1 d . U . . .
H12A H 0.038060 0.472931 0.068552 0.052 Uiso 1 1 calc R U . . .
H12B H 0.054449 0.444284 0.002042 0.052 Uiso 1 1 calc R U . . .
C13 C 0.0391(5) 0.4161(2) 0.1023(5) 0.0463(17) Uani 1 1 d . U . . .
H13A H 0.062888 0.391787 0.087352 0.056 Uiso 1 1 calc R U . . .
H13B H 0.067216 0.418688 0.164714 0.056 Uiso 1 1 calc R U . . .
C14 C -0.0705(5) 0.41532(19) 0.0714(4) 0.0388(15) Uani 1 1 d . U . . .
H14A H -0.097478 0.416917 0.008878 0.047 Uiso 1 1 calc R U . . .
H14B H -0.092413 0.438442 0.092850 0.047 Uiso 1 1 calc R U . . .
C15 C -0.0867(6) 0.34401(19) 0.0655(5) 0.0451(16) Uani 1 1 d . U . . .
H15A H -0.015630 0.339431 0.093978 0.054 Uiso 1 1 calc R U . . .
H15B H -0.102833 0.345791 0.003880 0.054 Uiso 1 1 calc R U . . .
C16 C -0.1437(7) 0.3105(2) 0.0842(6) 0.064(2) Uani 1 1 d . U . . .
H16A H -0.189661 0.299722 0.030184 0.077 Uiso 1 1 calc R U . . .
H16B H -0.097343 0.290056 0.114660 0.077 Uiso 1 1 calc R U . . .
C17 C -0.2236(5) 0.3840(2) 0.0562(5) 0.0499(18) Uani 1 1 d . U . . .
H17A H -0.244987 0.383247 -0.006124 0.060 Uiso 1 1 calc R U . . .
H17B H -0.244488 0.408792 0.072084 0.060 Uiso 1 1 calc R U . . .
C18 C -0.2702(6) 0.3510(2) 0.0861(6) 0.061(2) Uani 1 1 d . U . . .
H18A H -0.304298 0.361254 0.121426 0.073 Uiso 1 1 calc R U . . .
H18B H -0.319445 0.338217 0.036336 0.073 Uiso 1 1 calc R U . . .
C19 C -0.0838(6) 0.3779(2) 0.1909(4) 0.0516(18) Uani 1 1 d . U . . .
H19A H -0.106038 0.400957 0.212340 0.062 Uiso 1 1 calc R U . . .
H19B H -0.011827 0.376232 0.218980 0.062 Uiso 1 1 calc R U . . .
C20 C -0.1316(7) 0.3417(3) 0.2096(5) 0.069(2) Uani 1 1 d . U . . .
H20A H -0.079611 0.323417 0.241857 0.082 Uiso 1 1 calc R U . . .
H20B H -0.167644 0.348834 0.245778 0.082 Uiso 1 1 calc R U . . .
N5 N 0.5277(5) 0.19956(18) 0.5638(4) 0.0543(15) Uani 1 1 d . U . . .
N6 N 0.4675(5) 0.26231(17) 0.6049(4) 0.0558(16) Uani 1 1 d . U . . .
N7 N -0.0772(5) 0.45590(19) 0.6316(4) 0.0494(14) Uani 1 1 d . U . . .
N8 N -0.1535(6) 0.5126(2) 0.6811(5) 0.0688(18) Uani 1 1 d . U . . .
C21 C 0.5703(7) 0.2316(3) 0.5390(6) 0.066(2) Uani 1 1 d . U . . .
H21A H 0.560588 0.228841 0.478635 0.079 Uiso 1 1 calc R U . . .
H21B H 0.641507 0.231913 0.572671 0.079 Uiso 1 1 calc R U . . .
C22 C 0.5255(7) 0.2693(3) 0.5515(6) 0.067(2) Uani 1 1 d . U . . .
H22A H 0.577873 0.288140 0.579526 0.080 Uiso 1 1 calc R U . . .
H22B H 0.482748 0.279823 0.496008 0.080 Uiso 1 1 calc R U . . .
C23 C 0.5485(8) 0.2017(2) 0.6537(5) 0.069(2) Uani 1 1 d . U . . .
H23A H 0.618327 0.195649 0.685337 0.083 Uiso 1 1 calc R U . . .
H23B H 0.509328 0.182016 0.668324 0.083 Uiso 1 1 calc R U . . .
C24 C 0.5264(8) 0.2407(2) 0.6817(5) 0.070(2) Uani 1 1 d . U . . .
H24A H 0.489639 0.237641 0.719049 0.084 Uiso 1 1 calc R U . . .
H24B H 0.587906 0.254512 0.713297 0.084 Uiso 1 1 calc R U . . .
C25 C 0.4188(6) 0.2040(2) 0.5164(6) 0.064(2) Uani 1 1 d . U . . .
H25A H 0.385049 0.180577 0.523372 0.077 Uiso 1 1 calc R U . . .
H25B H 0.404518 0.207401 0.455302 0.077 Uiso 1 1 calc R U . . .
C26 C 0.3808(6) 0.2384(2) 0.5489(6) 0.066(2) Uani 1 1 d . U . . .
H26A H 0.342294 0.229635 0.581884 0.079 Uiso 1 1 calc R U . . .
H26B H 0.337809 0.253984 0.500814 0.079 Uiso 1 1 calc R U . . .
C27 C 0.4341(8) 0.3005(3) 0.6236(7) 0.086(3) Uani 1 1 d . U . . .
H27A H 0.491295 0.313129 0.666764 0.104 Uiso 1 1 calc R U . . .
H27B H 0.415821 0.316112 0.571443 0.104 Uiso 1 1 calc R U . . .
C28 C 0.3601(10) 0.3029(3) 0.6504(9) 0.110(3) Uani 1 1 d . U . . .
H28A H 0.384063 0.294940 0.710505 0.133 Uiso 1 1 calc R U . . .
H28B H 0.308425 0.284621 0.617537 0.133 Uiso 1 1 calc R U . . .
C29 C 0.3141(9) 0.3440(3) 0.6421(7) 0.092(3) Uani 1 1 d . U . . .
H29A H 0.286513 0.346861 0.686220 0.111 Uiso 1 1 calc R U . . .
H29B H 0.367190 0.363105 0.654206 0.111 Uiso 1 1 calc R U . . .
C30 C 0.2399(9) 0.3532(3) 0.5628(7) 0.090(3) Uani 1 1 d . U . . .
H30A H 0.189696 0.332777 0.547344 0.108 Uiso 1 1 calc R U . . .
H30B H 0.268870 0.353477 0.519234 0.108 Uiso 1 1 calc R U . . .
C31 C 0.1923(9) 0.3903(3) 0.5615(7) 0.097(3) Uani 1 1 d . U . . .
H31A H 0.172757 0.401723 0.504412 0.116 Uiso 1 1 calc R U . . .
H31B H 0.239897 0.407903 0.602092 0.116 Uiso 1 1 calc R U . . .
C32 C 0.0995(8) 0.3869(3) 0.5850(6) 0.073(2) Uani 1 1 d . U . . .
H32A H 0.046753 0.373989 0.538083 0.088 Uiso 1 1 calc R U . . .
H32B H 0.115799 0.370656 0.635988 0.088 Uiso 1 1 calc R U . . .
C33 C 0.0617(7) 0.4258(3) 0.6020(6) 0.070(2) Uani 1 1 d . U . . .
H33A H 0.107087 0.436226 0.656710 0.084 Uiso 1 1 calc R U . . .
H33B H 0.058409 0.444185 0.556869 0.084 Uiso 1 1 calc R U . . .
C34 C -0.0361(7) 0.4209(2) 0.6043(5) 0.0585(19) Uani 1 1 d . U . . .
H34A H -0.033348 0.399589 0.643285 0.070 Uiso 1 1 calc R U . . .
H34B H -0.081893 0.413301 0.547116 0.070 Uiso 1 1 calc R U . . .
C35 C -0.0685(6) 0.4918(2) 0.5875(5) 0.059(2) Uani 1 1 d . U . . .
H35A H -0.095391 0.487739 0.525490 0.071 Uiso 1 1 calc R U . . .
H35B H 0.001077 0.499200 0.605323 0.071 Uiso 1 1 calc R U . . .
C36 C -0.1259(7) 0.5239(3) 0.6106(6) 0.069(2) Uani 1 1 d . U . . .
H36A H -0.085258 0.547381 0.626326 0.083 Uiso 1 1 calc R U . . .
H36B H -0.185588 0.530000 0.560641 0.083 Uiso 1 1 calc R U . . .
C37 C -0.0275(6) 0.4616(3) 0.7257(4) 0.060(2) Uani 1 1 d . U . . .
H37A H 0.043833 0.464371 0.741631 0.072 Uiso 1 1 calc R U . . .
H37B H -0.039374 0.439235 0.756055 0.072 Uiso 1 1 calc R U . . .
C38 C -0.0689(7) 0.4978(3) 0.7498(6) 0.078(2) Uani 1 1 d . U . . .
H38A H -0.087170 0.492082 0.798544 0.093 Uiso 1 1 calc R U . . .
H38B H -0.017586 0.517808 0.767672 0.093 Uiso 1 1 calc R U . . .
C39 C -0.1844(6) 0.4496(2) 0.6123(5) 0.0560(19) Uani 1 1 d . U . . .
H39A H -0.220755 0.449437 0.550291 0.067 Uiso 1 1 calc R U . . .
H39B H -0.193576 0.424399 0.634745 0.067 Uiso 1 1 calc R U . . .
C40 C -0.2243(7) 0.4805(3) 0.6510(6) 0.070(2) Uani 1 1 d . U . . .
H40A H -0.286569 0.490153 0.608554 0.083 Uiso 1 1 calc R U . . .
H40B H -0.237842 0.469818 0.699100 0.083 Uiso 1 1 calc R U . . .
N9 N -0.1063(5) 0.84243(19) 0.7030(4) 0.0557(16) Uani 1 1 d . U . . .
N10 N -0.0584(4) 0.78201(17) 0.6397(4) 0.0450(13) Uani 1 1 d . U . . .
N11 N 0.5028(4) 0.60934(17) 0.5858(4) 0.0455(14) Uani 1 1 d . U . . .
N12 N 0.5797(5) 0.5434(2) 0.5822(4) 0.0633(17) Uani 1 1 d . U . . .
C41 C -0.1809(6) 0.8129(2) 0.6844(6) 0.058(2) Uani 1 1 d . U . . .
H41A H -0.245443 0.824273 0.650969 0.069 Uiso 1 1 calc R U . . .
H41B H -0.183021 0.803187 0.738036 0.069 Uiso 1 1 calc R U . . .
C42 C -0.1616(5) 0.7798(2) 0.6354(5) 0.0523(18) Uani 1 1 d . U . . .
H42A H -0.171803 0.755191 0.659668 0.063 Uiso 1 1 calc R U . . .
H42B H -0.207729 0.780949 0.575614 0.063 Uiso 1 1 calc R U . . .
C43 C -0.0143(6) 0.8262(2) 0.7610(5) 0.061(2) Uani 1 1 d . U . . .
H43A H -0.017345 0.823137 0.817503 0.073 Uiso 1 1 calc R U . . .
H43B H 0.039394 0.844351 0.766758 0.073 Uiso 1 1 calc R U . . .
C44 C 0.0083(6) 0.7877(2) 0.7313(4) 0.0524(19) Uani 1 1 d . U . . .
H44A H 0.077382 0.787005 0.736935 0.063 Uiso 1 1 calc R U . . .
H44B H -0.001973 0.766939 0.766457 0.063 Uiso 1 1 calc R U . . .
C45 C -0.0949(7) 0.8512(2) 0.6222(5) 0.063(2) Uani 1 1 d . U . . .
H45A H -0.052681 0.874076 0.630034 0.075 Uiso 1 1 calc R U . . .
H45B H -0.159582 0.857291 0.578230 0.075 Uiso 1 1 calc R U . . .
C46 C -0.0492(6) 0.8171(2) 0.5923(5) 0.0545(19) Uani 1 1 d . U . . .
H46A H -0.083919 0.813204 0.530642 0.065 Uiso 1 1 calc R U . . .
H46B H 0.020375 0.822403 0.603792 0.065 Uiso 1 1 calc R U . . .
C47 C -0.0374(6) 0.7453(2) 0.6030(5) 0.0480(17) Uani 1 1 d . U . . .
H47A H -0.088286 0.741971 0.545652 0.058 Uiso 1 1 calc R U . . .
H47B H -0.043898 0.723679 0.638056 0.058 Uiso 1 1 calc R U . . .
C48 C 0.0612(6) 0.7423(2) 0.5965(5) 0.0505(18) Uani 1 1 d . U . . .
H48A H 0.113727 0.745274 0.653184 0.061 Uiso 1 1 calc R U . . .
H48B H 0.068502 0.762840 0.559380 0.061 Uiso 1 1 calc R U . . .
C49 C 0.0689(6) 0.7030(2) 0.5598(5) 0.0487(17) Uani 1 1 d . U . . .
H49A H 0.066008 0.682901 0.599645 0.058 Uiso 1 1 calc R U . . .
H49B H 0.011906 0.699430 0.506116 0.058 Uiso 1 1 calc R U . . .
C50 C 0.1609(6) 0.6976(2) 0.5431(5) 0.058(2) Uani 1 1 d . U . . .
H50A H 0.161615 0.716445 0.499947 0.069 Uiso 1 1 calc R U . . .
H50B H 0.160626 0.671655 0.519649 0.069 Uiso 1 1 calc R U . . .
C51 C 0.2535(6) 0.7025(3) 0.6221(5) 0.059(2) Uani 1 1 d . U . . .
H51A H 0.250371 0.685100 0.666751 0.070 Uiso 1 1 calc R U . . .
H51B H 0.256184 0.729137 0.643060 0.070 Uiso 1 1 calc R U . . .
C52 C 0.3475(6) 0.6941(2) 0.6068(6) 0.0565(19) Uani 1 1 d . U . . .
H52A H 0.341055 0.705469 0.551840 0.068 Uiso 1 1 calc R U . . .
H52B H 0.402841 0.707059 0.651425 0.068 Uiso 1 1 calc R U . . .
C53 C 0.3715(6) 0.6518(2) 0.6062(5) 0.0535(18) Uani 1 1 d . U . . .
H53A H 0.386850 0.640635 0.663066 0.064 Uiso 1 1 calc R U . . .
H53B H 0.315044 0.637921 0.565279 0.064 Uiso 1 1 calc R U . . .
C54 C 0.4578(6) 0.6484(2) 0.5816(5) 0.0496(17) Uani 1 1 d . U . . .
H54A H 0.509314 0.665852 0.618339 0.060 Uiso 1 1 calc R U . . .
H54B H 0.438202 0.657951 0.522896 0.060 Uiso 1 1 calc R U . . .
C55 C 0.5535(7) 0.5949(3) 0.6741(5) 0.062(2) Uani 1 1 d . U . . .
H55A H 0.508906 0.595863 0.704913 0.075 Uiso 1 1 calc R U . . .
H55B H 0.611377 0.610969 0.704747 0.075 Uiso 1 1 calc R U . . .
C56 C 0.5853(7) 0.5528(3) 0.6681(5) 0.072(2) Uani 1 1 d . U . . .
H56A H 0.653166 0.549013 0.708916 0.086 Uiso 1 1 calc R U . . .
H56B H 0.542574 0.535105 0.683622 0.086 Uiso 1 1 calc R U . . .
C57 C 0.4246(6) 0.5800(2) 0.5381(5) 0.0513(18) Uani 1 1 d . U . . .
H57A H 0.382598 0.590303 0.482115 0.062 Uiso 1 1 calc R U . . .
H57B H 0.382950 0.574354 0.570314 0.062 Uiso 1 1 calc R U . . .
C58 C 0.4752(6) 0.5433(2) 0.5270(6) 0.063(2) Uani 1 1 d . U . . .
H58A H 0.443223 0.520758 0.540716 0.075 Uiso 1 1 calc R U . . .
H58B H 0.468331 0.540958 0.467272 0.075 Uiso 1 1 calc R U . . .
C59 C 0.5766(6) 0.6118(2) 0.5456(5) 0.0515(18) Uani 1 1 d . U . . .
H59A H 0.624774 0.632107 0.573359 0.062 Uiso 1 1 calc R U . . .
H59B H 0.543662 0.618337 0.484981 0.062 Uiso 1 1 calc R U . . .
C60 C 0.6288(7) 0.5732(2) 0.5547(6) 0.064(2) Uani 1 1 d . U . . .
H60A H 0.631278 0.565849 0.499586 0.077 Uiso 1 1 calc R U . . .
H60B H 0.696769 0.575689 0.596160 0.077 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 2.4975(14) . ?
Br2 Mn1 2.4959(14) . ?
Br3 Mn1 2.4983(15) . ?
Br4 Mn1 2.5030(15) . ?
Br5 Mn2 2.5007(14) . ?
Br6 Mn2 2.4994(13) . ?
Br7 Mn2 2.4903(14) . ?
Br8 Mn2 2.5253(13) . ?
Br9 Mn3 2.4885(15) . ?
Br10 Mn3 2.5044(14) . ?
Br11 Mn3 2.5043(13) . ?
Br12 Mn3 2.4909(15) . ?
N1 C1 1.453(9) . ?
N1 C3 1.470(9) . ?
N1 C5 1.451(11) . ?
N2 C2 1.503(9) . ?
N2 C4 1.500(8) . ?
N2 C6 1.499(9) . ?
N2 C7 1.512(8) . ?
N3 C14 1.508(8) . ?
N3 C15 1.493(9) . ?
N3 C17 1.514(9) . ?
N3 C19 1.500(8) . ?
N4 C16 1.450(11) . ?
N4 C18 1.458(10) . ?
N4 C20 1.440(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.554(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.525(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.550(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.506(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.539(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.508(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.520(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.518(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.514(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.504(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.544(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.529(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.541(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N5 C21 1.424(11) . ?
N5 C23 1.450(10) . ?
N5 C25 1.512(11) . ?
N6 C22 1.492(12) . ?
N6 C24 1.477(10) . ?
N6 C26 1.525(10) . ?
N6 C27 1.498(10) . ?
N7 C34 1.515(10) . ?
N7 C35 1.494(10) . ?
N7 C37 1.507(9) . ?
N7 C39 1.508(10) . ?
N8 C36 1.467(12) . ?
N8 C38 1.446(11) . ?
N8 C40 1.486(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.525(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.518(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.516(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.341(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.572(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.419(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.472(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.575(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.536(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.473(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.546(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.526(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.498(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
N9 C41 1.453(11) . ?
N9 C43 1.459(10) . ?
N9 C45 1.486(11) . ?
N10 C42 1.503(10) . ?
N10 C44 1.513(9) . ?
N10 C46 1.505(10) . ?
N10 C47 1.510(9) . ?
N11 C54 1.507(9) . ?
N11 C55 1.493(9) . ?
N11 C57 1.528(9) . ?
N11 C59 1.499(10) . ?
N12 C56 1.474(11) . ?
N12 C58 1.474(11) . ?
N12 C60 1.444(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.517(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.518(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.548(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.509(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.530(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.506(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.524(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.539(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.519(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.495(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.559(12) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.532(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.530(11) . ?
C60 H60A 0.9900 . ?
C60 H60B 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 Br3 113.93(6) . . ?
Br1 Mn1 Br4 108.05(5) . . ?
Br2 Mn1 Br1 106.93(6) . . ?
Br2 Mn1 Br3 109.36(5) . . ?
Br2 Mn1 Br4 109.33(6) . . ?
Br3 Mn1 Br4 109.15(6) . . ?
Br5 Mn2 Br8 113.53(5) . . ?
Br6 Mn2 Br5 110.98(5) . . ?
Br6 Mn2 Br8 102.19(4) . . ?
Br7 Mn2 Br5 106.76(4) . . ?
Br7 Mn2 Br6 114.46(6) . . ?
Br7 Mn2 Br8 109.06(5) . . ?
Br9 Mn3 Br10 113.12(6) . . ?
Br9 Mn3 Br11 105.84(5) . . ?
Br9 Mn3 Br12 113.43(6) . . ?
Br11 Mn3 Br10 107.52(5) . . ?
Br12 Mn3 Br10 105.06(5) . . ?
Br12 Mn3 Br11 111.86(6) . . ?
C1 N1 C3 107.7(6) . . ?
C5 N1 C1 109.0(6) . . ?
C5 N1 C3 107.0(6) . . ?
C2 N2 C7 111.7(5) . . ?
C4 N2 C2 108.0(6) . . ?
C4 N2 C7 108.6(5) . . ?
C6 N2 C2 108.4(5) . . ?
C6 N2 C4 108.0(5) . . ?
C6 N2 C7 111.8(6) . . ?
C14 N3 C17 107.5(5) . . ?
C15 N3 C14 112.7(5) . . ?
C15 N3 C17 106.9(5) . . ?
C15 N3 C19 108.9(6) . . ?
C19 N3 C14 112.0(5) . . ?
C19 N3 C17 108.7(6) . . ?
C16 N4 C18 108.1(7) . . ?
C20 N4 C16 108.7(7) . . ?
C20 N4 C18 107.7(7) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.5(6) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N2 C2 C1 108.0(6) . . ?
N2 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
N1 C3 C4 111.3(6) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
N2 C4 C3 109.0(5) . . ?
N2 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
N1 C5 C6 111.7(6) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N2 C6 C5 107.6(6) . . ?
N2 C6 H6A 110.2 . . ?
N2 C6 H6B 110.2 . . ?
C5 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
N2 C7 H7A 108.3 . . ?
N2 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 N2 116.1(5) . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
C7 C8 C9 107.9(5) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.5(6) . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C11 111.8(6) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 108.2 . . ?
C10 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 C10 116.2(6) . . ?
C12 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 112.6(6) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 C12 110.5(6) . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N3 C14 H14A 108.4 . . ?
N3 C14 H14B 108.4 . . ?
C13 C14 N3 115.5(6) . . ?
C13 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
N3 C15 H15A 109.8 . . ?
N3 C15 H15B 109.8 . . ?
N3 C15 C16 109.3(6) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
N4 C16 C15 111.7(7) . . ?
N4 C16 H16A 109.3 . . ?
N4 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
N3 C17 H17A 109.8 . . ?
N3 C17 H17B 109.8 . . ?
N3 C17 C18 109.3(6) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
N4 C18 C17 111.8(7) . . ?
N4 C18 H18A 109.3 . . ?
N4 C18 H18B 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
N3 C19 H19A 110.2 . . ?
N3 C19 H19B 110.2 . . ?
N3 C19 C20 107.6(6) . . ?
H19A C19 H19B 108.5 . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19B 110.2 . . ?
N4 C20 C19 113.7(6) . . ?
N4 C20 H20A 108.8 . . ?
N4 C20 H20B 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C21 N5 C23 109.7(7) . . ?
C21 N5 C25 105.2(7) . . ?
C23 N5 C25 108.4(7) . . ?
C22 N6 C26 104.4(7) . . ?
C22 N6 C27 107.4(7) . . ?
C24 N6 C22 110.1(7) . . ?
C24 N6 C26 110.4(7) . . ?
C24 N6 C27 113.3(7) . . ?
C27 N6 C26 110.7(7) . . ?
C35 N7 C34 113.4(6) . . ?
C35 N7 C37 109.1(6) . . ?
C35 N7 C39 107.3(6) . . ?
C37 N7 C34 110.3(6) . . ?
C37 N7 C39 107.3(6) . . ?
C39 N7 C34 109.2(6) . . ?
C36 N8 C40 107.4(7) . . ?
C38 N8 C36 109.7(8) . . ?
C38 N8 C40 107.0(8) . . ?
N5 C21 H21A 109.3 . . ?
N5 C21 H21B 109.3 . . ?
N5 C21 C22 111.6(8) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
N6 C22 C21 109.2(7) . . ?
N6 C22 H22A 109.8 . . ?
N6 C22 H22B 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
N5 C23 H23A 108.9 . . ?
N5 C23 H23B 108.9 . . ?
N5 C23 C24 113.3(7) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
N6 C24 C23 107.6(6) . . ?
N6 C24 H24A 110.2 . . ?
N6 C24 H24B 110.2 . . ?
C23 C24 H24A 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
N5 C25 C26 110.7(7) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
N6 C26 H26A 109.9 . . ?
N6 C26 H26B 109.9 . . ?
C25 C26 N6 108.8(7) . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
N6 C27 H27A 107.2 . . ?
N6 C27 H27B 107.2 . . ?
H27A C27 H27B 106.8 . . ?
C28 C27 N6 120.5(10) . . ?
C28 C27 H27A 107.2 . . ?
C28 C27 H27B 107.2 . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C27 C28 C29 114.0(12) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C28 C29 H29A 108.2 . . ?
C28 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 C28 116.3(10) . . ?
C30 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C29 C30 C31 113.8(10) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C30 C31 C32 112.9(10) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 C31 113.4(9) . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 C32 109.6(8) . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
N7 C34 H34A 108.4 . . ?
N7 C34 H34B 108.4 . . ?
C33 C34 N7 115.5(7) . . ?
C33 C34 H34A 108.4 . . ?
C33 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
N7 C35 H35A 110.0 . . ?
N7 C35 H35B 110.0 . . ?
N7 C35 C36 108.5(7) . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
N8 C36 C35 111.6(7) . . ?
N8 C36 H36A 109.3 . . ?
N8 C36 H36B 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
N7 C37 H37A 110.0 . . ?
N7 C37 H37B 110.0 . . ?
N7 C37 C38 108.3(7) . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
N8 C38 C37 112.9(7) . . ?
N8 C38 H38A 109.0 . . ?
N8 C38 H38B 109.0 . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
N7 C39 H39A 109.4 . . ?
N7 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 N7 111.0(6) . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
N8 C40 C39 110.5(7) . . ?
N8 C40 H40A 109.6 . . ?
N8 C40 H40B 109.6 . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C41 N9 C43 108.1(7) . . ?
C41 N9 C45 106.8(6) . . ?
C43 N9 C45 107.7(7) . . ?
C42 N10 C44 108.0(6) . . ?
C42 N10 C46 108.3(6) . . ?
C42 N10 C47 107.6(6) . . ?
C46 N10 C44 107.1(6) . . ?
C46 N10 C47 113.1(6) . . ?
C47 N10 C44 112.7(5) . . ?
C54 N11 C57 110.5(6) . . ?
C55 N11 C54 113.3(6) . . ?
C55 N11 C57 107.5(6) . . ?
C55 N11 C59 107.9(6) . . ?
C59 N11 C54 108.2(6) . . ?
C59 N11 C57 109.2(6) . . ?
C58 N12 C56 106.6(7) . . ?
C60 N12 C56 108.7(7) . . ?
C60 N12 C58 109.3(6) . . ?
N9 C41 H41A 109.2 . . ?
N9 C41 H41B 109.2 . . ?
N9 C41 C42 111.9(7) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
N10 C42 C41 109.6(6) . . ?
N10 C42 H42A 109.8 . . ?
N10 C42 H42B 109.8 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
N9 C43 H43A 109.1 . . ?
N9 C43 H43B 109.1 . . ?
N9 C43 C44 112.5(6) . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
N10 C44 C43 108.8(6) . . ?
N10 C44 H44A 109.9 . . ?
N10 C44 H44B 109.9 . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
N9 C45 H45A 109.3 . . ?
N9 C45 H45B 109.3 . . ?
N9 C45 C46 111.6(7) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
N10 C46 C45 107.9(7) . . ?
N10 C46 H46A 110.1 . . ?
N10 C46 H46B 110.1 . . ?
C45 C46 H46A 110.1 . . ?
C45 C46 H46B 110.1 . . ?
H46A C46 H46B 108.4 . . ?
N10 C47 H47A 108.2 . . ?
N10 C47 H47B 108.2 . . ?
N10 C47 C48 116.6(6) . . ?
H47A C47 H47B 107.3 . . ?
C48 C47 H47A 108.2 . . ?
C48 C47 H47B 108.2 . . ?
C47 C48 H48A 110.0 . . ?
C47 C48 H48B 110.0 . . ?
C47 C48 C49 108.5(6) . . ?
H48A C48 H48B 108.4 . . ?
C49 C48 H48A 110.0 . . ?
C49 C48 H48B 110.0 . . ?
C48 C49 H49A 108.8 . . ?
C48 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 C48 113.8(7) . . ?
C50 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
C49 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
C49 C50 C51 113.0(7) . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C50 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 . . ?
C50 C51 C52 113.2(7) . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52A 108.6 . . ?
C51 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 C51 114.5(7) . . ?
C53 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
C52 C53 H53A 110.1 . . ?
C52 C53 H53B 110.1 . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 C52 107.9(7) . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
N11 C54 H54A 107.8 . . ?
N11 C54 H54B 107.8 . . ?
C53 C54 N11 117.9(6) . . ?
C53 C54 H54A 107.8 . . ?
C53 C54 H54B 107.8 . . ?
H54A C54 H54B 107.2 . . ?
N11 C55 H55A 110.2 . . ?
N11 C55 H55B 110.2 . . ?
N11 C55 C56 107.4(6) . . ?
H55A C55 H55B 108.5 . . ?
C56 C55 H55A 110.2 . . ?
C56 C55 H55B 110.2 . . ?
N12 C56 C55 111.7(7) . . ?
N12 C56 H56A 109.3 . . ?
N12 C56 H56B 109.3 . . ?
C55 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 107.9 . . ?
N11 C57 H57A 110.0 . . ?
N11 C57 H57B 110.0 . . ?
N11 C57 C58 108.7(6) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 110.0 . . ?
C58 C57 H57B 110.0 . . ?
N12 C58 C57 111.1(7) . . ?
N12 C58 H58A 109.4 . . ?
N12 C58 H58B 109.4 . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
N11 C59 H59A 109.8 . . ?
N11 C59 H59B 109.8 . . ?
N11 C59 C60 109.4(6) . . ?
H59A C59 H59B 108.2 . . ?
C60 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
N12 C60 C59 111.6(7) . . ?
N12 C60 H60A 109.3 . . ?
N12 C60 H60B 109.3 . . ?
C59 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?

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 15.6(10) . . . . ?
N1 C3 C4 N2 16.4(9) . . . . ?
N1 C5 C6 N2 17.5(8) . . . . ?
N2 C7 C8 C9 179.9(6) . . . . ?
N3 C15 C16 N4 -6.6(9) . . . . ?
N3 C17 C18 N4 -7.9(10) . . . . ?
N3 C19 C20 N4 -6.1(11) . . . . ?
C1 N1 C3 C4 -68.2(8) . . . . ?
C1 N1 C5 C6 47.5(8) . . . . ?
C2 N2 C4 C3 49.3(8) . . . . ?
C2 N2 C6 C5 -68.3(7) . . . . ?
C2 N2 C7 C8 -75.8(8) . . . . ?
C3 N1 C1 C2 49.1(9) . . . . ?
C3 N1 C5 C6 -68.8(8) . . . . ?
C4 N2 C2 C1 -66.9(8) . . . . ?
C4 N2 C6 C5 48.6(7) . . . . ?
C4 N2 C7 C8 165.1(6) . . . . ?
C5 N1 C1 C2 -66.7(9) . . . . ?
C5 N1 C3 C4 48.9(8) . . . . ?
C6 N2 C2 C1 49.9(8) . . . . ?
C6 N2 C4 C3 -67.8(8) . . . . ?
C6 N2 C7 C8 46.0(8) . . . . ?
C7 N2 C2 C1 173.6(6) . . . . ?
C7 N2 C4 C3 170.7(6) . . . . ?
C7 N2 C6 C5 168.1(6) . . . . ?
C7 C8 C9 C10 177.6(6) . . . . ?
C8 C9 C10 C11 -177.7(7) . . . . ?
C9 C10 C11 C12 177.1(7) . . . . ?
C10 C11 C12 C13 -179.7(7) . . . . ?
C11 C12 C13 C14 169.3(6) . . . . ?
C12 C13 C14 N3 172.2(6) . . . . ?
C14 N3 C15 C16 -172.9(6) . . . . ?
C14 N3 C17 C18 -175.5(6) . . . . ?
C14 N3 C19 C20 179.8(7) . . . . ?
C15 N3 C14 C13 -59.6(8) . . . . ?
C15 N3 C17 C18 63.3(8) . . . . ?
C15 N3 C19 C20 -54.9(8) . . . . ?
C16 N4 C18 C17 -54.4(9) . . . . ?
C16 N4 C20 C19 61.7(10) . . . . ?
C17 N3 C14 C13 -177.1(6) . . . . ?
C17 N3 C15 C16 -55.0(8) . . . . ?
C17 N3 C19 C20 61.2(8) . . . . ?
C18 N4 C16 C15 63.0(9) . . . . ?
C18 N4 C20 C19 -55.3(10) . . . . ?
C19 N3 C14 C13 63.5(8) . . . . ?
C19 N3 C15 C16 62.3(8) . . . . ?
C19 N3 C17 C18 -54.0(8) . . . . ?
C20 N4 C16 C15 -53.7(9) . . . . ?
C20 N4 C18 C17 62.9(9) . . . . ?
N5 C21 C22 N6 13.3(10) . . . . ?
N5 C23 C24 N6 13.5(12) . . . . ?
N5 C25 C26 N6 12.5(11) . . . . ?
N6 C27 C28 C29 -163.2(9) . . . . ?
N7 C35 C36 N8 12.1(10) . . . . ?
N7 C37 C38 N8 9.9(12) . . . . ?
N7 C39 C40 N8 12.1(10) . . . . ?
C21 N5 C23 C24 48.9(11) . . . . ?
C21 N5 C25 C26 -68.3(9) . . . . ?
C22 N6 C24 C23 -63.8(10) . . . . ?
C22 N6 C26 C25 52.6(9) . . . . ?
C22 N6 C27 C28 162.1(11) . . . . ?
C23 N5 C21 C22 -63.6(9) . . . . ?
C23 N5 C25 C26 49.0(9) . . . . ?
C24 N6 C22 C21 50.0(9) . . . . ?
C24 N6 C26 C25 -65.7(10) . . . . ?
C24 N6 C27 C28 -76.0(13) . . . . ?
C25 N5 C21 C22 52.8(9) . . . . ?
C25 N5 C23 C24 -65.4(10) . . . . ?
C26 N6 C22 C21 -68.5(8) . . . . ?
C26 N6 C24 C23 50.9(11) . . . . ?
C26 N6 C27 C28 48.7(14) . . . . ?
C27 N6 C22 C21 173.9(7) . . . . ?
C27 N6 C24 C23 175.8(8) . . . . ?
C27 N6 C26 C25 168.0(8) . . . . ?
C27 C28 C29 C30 85.9(15) . . . . ?
C28 C29 C30 C31 173.8(11) . . . . ?
C29 C30 C31 C32 -91.0(13) . . . . ?
C30 C31 C32 C33 168.1(9) . . . . ?
C31 C32 C33 C34 167.3(8) . . . . ?
C32 C33 C34 N7 172.5(7) . . . . ?
C34 N7 C35 C36 171.8(7) . . . . ?
C34 N7 C37 C38 178.2(8) . . . . ?
C34 N7 C39 C40 170.6(7) . . . . ?
C35 N7 C34 C33 47.8(9) . . . . ?
C35 N7 C37 C38 53.0(9) . . . . ?
C35 N7 C39 C40 -66.0(8) . . . . ?
C36 N8 C38 C37 -62.9(11) . . . . ?
C36 N8 C40 C39 51.7(10) . . . . ?
C37 N7 C34 C33 -74.8(9) . . . . ?
C37 N7 C35 C36 -64.9(8) . . . . ?
C37 N7 C39 C40 51.1(9) . . . . ?
C38 N8 C36 C35 49.8(10) . . . . ?
C38 N8 C40 C39 -65.9(10) . . . . ?
C39 N7 C34 C33 167.5(7) . . . . ?
C39 N7 C35 C36 51.1(8) . . . . ?
C39 N7 C37 C38 -63.0(9) . . . . ?
C40 N8 C36 C35 -66.1(9) . . . . ?
C40 N8 C38 C37 53.3(11) . . . . ?
N9 C41 C42 N10 14.7(9) . . . . ?
N9 C43 C44 N10 14.0(10) . . . . ?
N9 C45 C46 N10 16.6(9) . . . . ?
N10 C47 C48 C49 178.8(6) . . . . ?
N11 C55 C56 N12 14.6(11) . . . . ?
N11 C57 C58 N12 14.1(9) . . . . ?
N11 C59 C60 N12 12.2(9) . . . . ?
C41 N9 C43 C44 49.3(10) . . . . ?
C41 N9 C45 C46 -68.1(8) . . . . ?
C42 N10 C44 C43 -64.5(9) . . . . ?
C42 N10 C46 C45 48.1(8) . . . . ?
C42 N10 C47 C48 176.6(7) . . . . ?
C43 N9 C41 C42 -66.0(9) . . . . ?
C43 N9 C45 C46 47.7(9) . . . . ?
C44 N10 C42 C41 48.9(8) . . . . ?
C44 N10 C46 C45 -68.2(8) . . . . ?
C44 N10 C47 C48 -64.5(9) . . . . ?
C45 N9 C41 C42 49.6(8) . . . . ?
C45 N9 C43 C44 -65.7(9) . . . . ?
C46 N10 C42 C41 -66.8(8) . . . . ?
C46 N10 C44 C43 51.9(8) . . . . ?
C46 N10 C47 C48 57.1(8) . . . . ?
C47 N10 C42 C41 170.7(6) . . . . ?
C47 N10 C44 C43 176.8(7) . . . . ?
C47 N10 C46 C45 167.2(6) . . . . ?
C47 C48 C49 C50 175.1(7) . . . . ?
C48 C49 C50 C51 58.6(9) . . . . ?
C49 C50 C51 C52 175.7(7) . . . . ?
C50 C51 C52 C53 -80.1(9) . . . . ?
C51 C52 C53 C54 174.0(7) . . . . ?
C52 C53 C54 N11 173.4(6) . . . . ?
C54 N11 C55 C56 173.6(7) . . . . ?
C54 N11 C57 C58 167.5(6) . . . . ?
C54 N11 C59 C60 175.9(6) . . . . ?
C55 N11 C54 C53 -69.2(9) . . . . ?
C55 N11 C57 C58 -68.3(8) . . . . ?
C55 N11 C59 C60 52.9(8) . . . . ?
C56 N12 C58 C57 50.6(9) . . . . ?
C56 N12 C60 C59 -64.7(9) . . . . ?
C57 N11 C54 C53 51.5(9) . . . . ?
C57 N11 C55 C56 51.1(9) . . . . ?
C57 N11 C59 C60 -63.7(8) . . . . ?
C58 N12 C56 C55 -68.3(9) . . . . ?
C58 N12 C60 C59 51.3(9) . . . . ?
C59 N11 C54 C53 171.1(7) . . . . ?
C59 N11 C55 C56 -66.6(8) . . . . ?
C59 N11 C57 C58 48.6(8) . . . . ?
C60 N12 C56 C55 49.4(10) . . . . ?
C60 N12 C58 C57 -66.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.503
_oxdiff_exptl_absorpt_empirical_full_min 0.684
####################################################################### 
# 
# 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_3_l10_auto
_database_code_depnum_ccdc_archive 'CCDC 2412998'
loop_
_audit_author_name
_audit_author_address
'Jiali Fan'
;Sun Yat sen University
China
;
_audit_update_record             
;
2025-06-12 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_audit_creation_date             2025-06-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C22 H44 N4'
_chemical_formula_sum            'C22 H44 Br4 Mn N4'
_chemical_formula_weight         739.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNBrMn
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   10.1580(6)
_cell_length_b                   28.8285(11)
_cell_length_c                   10.2760(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.380(5)
_cell_angle_gamma                90
_cell_volume                     2996.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7969
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      60.6150
_cell_measurement_theta_min      3.0400
_shelx_estimated_absorpt_T_max   0.636
_shelx_estimated_absorpt_T_min   0.358
_exptl_absorpt_coefficient_mu    9.946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28146
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        66.749
_diffrn_reflns_theta_max         66.749
_diffrn_reflns_theta_min         3.066
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  36.00   0.50    0.60    --   -0.94-101.00  74.00   98
  2  ω    -37.00  17.00   0.50    0.60    --   -0.94 101.00 178.00  108
  3  ω     15.00 107.00   0.50    2.40    --   86.05-101.00  74.00  184
  4  ω     90.00 158.00   0.50    2.40    --   86.05 101.00 178.00  136
  5  ω   -106.00 -16.00   0.50    2.40    --  -87.93 101.00 178.00  180
  6  ω   -159.00 -86.00   0.50    2.40    --  -87.93-101.00  74.00  146
  7  ω    -18.00  35.00   0.50    0.60    --   -0.94 -99.00-150.00  106
  8  ω    -18.00  35.00   0.50    0.60    --   -0.94 -99.00   0.00  106
  9  ω    -18.00  35.00   0.50    0.60    --   -0.94 -99.00 -60.00  106
 10  ω    -18.00  35.00   0.50    0.60    --   -0.94 -99.00  30.00  106
 11  ω     11.00  45.00   0.50    2.40    --   86.05 -38.00-150.00   68
 12  ω     11.00  45.00   0.50    2.40    --   86.05 -38.00 -90.00   68
 13  ω     11.00  45.00   0.50    2.40    --   86.05 -38.00  90.00   68
 14  ω     11.00  45.00   0.50    2.40    --   86.05 -38.00 -30.00   68
 15  ω     13.00  68.00   0.50    2.40    --   86.05 -57.00-120.00  110
 16  ω     11.00  45.00   0.50    2.40    --   86.05 -38.00 120.00   68
 17  ω     11.00  45.00   0.50    2.40    --   86.05 -38.00 -60.00   68
 18  ω     11.00  45.00   0.50    2.40    --   86.05 -38.00 150.00   68
 19  ω     11.00  45.00   0.50    2.40    --   86.05 -38.00  60.00   68
 20  ω     11.00  45.00   0.50    2.40    --   86.05 -38.00-120.00   68
 21  ω     13.00  68.00   0.50    2.40    --   86.05 -57.00  90.00  110
 22  ω     11.00  45.00   0.50    2.40    --   86.05 -38.00  30.00   68
 23  ω    -64.00 -14.00   0.50    2.40    --  -87.93  57.00-180.00  100
 24  ω    -64.00 -14.00   0.50    2.40    --  -87.93  57.00 120.00  100
 25  ω    -64.00 -14.00   0.50    2.40    --  -87.93  57.00 150.00  100
 26  ω    -41.00 -13.00   0.50    2.40    --  -87.93  38.00  30.00   56
 27  ω    -18.00  31.00   0.50    0.60    --   -0.94 -99.00-180.00   98
 28  ω    -27.00  73.00   0.50    0.60    --   -0.94  77.00   0.00  200
 29  ω    -34.00  -9.00   0.50    0.60    --   -0.94 101.00 178.00   50
 30  ω    -18.00   7.00   0.50    0.60    --   -0.94 -99.00-120.00   50
 31  ω     15.00  68.00   0.50    2.40    --   86.05 -57.00 -30.00  106
 32  ω    139.00 164.00   0.50    2.40    --   86.05  19.00 -60.00   50
 33  ω     35.00  83.00   0.50    2.40    --   86.05-125.00 -90.00   96
 34  ω     99.00 107.00   0.50    2.40    --   86.05  77.00   0.00   16
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1231341000
_diffrn_orient_matrix_UB_12      -0.0305511000
_diffrn_orient_matrix_UB_13      -0.0324183000
_diffrn_orient_matrix_UB_21      -0.0701860000
_diffrn_orient_matrix_UB_22      0.0408161000
_diffrn_orient_matrix_UB_23      -0.0743415000
_diffrn_orient_matrix_UB_31      0.0557096000
_diffrn_orient_matrix_UB_32      -0.0160372000
_diffrn_orient_matrix_UB_33      -0.1268959000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3767
_reflns_number_total             5139
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5139
_refine_ls_number_restraints     624
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.1049
_refine_ls_restrained_S_all      1.062
_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)+(0.1356P)²+11.4117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2730
_refine_ls_wR_factor_ref         0.2937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 N3-C17 = N3-C19 = N4-C22
 1.48 with sigma of 0.02
 N3-C21 = N4-C18
 1.47 with sigma of 0.02
 N4-C20
 1.49 with sigma of 0.02
 N2-C4 = N2-C6 = N1-C1
 1.48 with sigma of 0.02
 N2-C2 = N1-C3
 1.47 with sigma of 0.02
 N1-C5
 1.49 with sigma of 0.02
 N3-C16 = N2-C7
 1.53 with sigma of 0.01
 C18-C17 = C20-C19 = C21-C22 = C15-C16 = C14-C15 = C13-C14 = C12-C13 = C11-C12
 = C11-C10 = C9-C10 = C8-C9 = C7-C8 = C5-C6 = C1-C2 = C3-C4
 1.53 with sigma of 0.001
 C32-C33 = C32-C31 = C30-C31 = C30-C29 = C25-C26 = C27-C28 = C24-C23
 1.53 with sigma of 0.001
 N3-C18 = N3-C22
 2.48 with sigma of 0.04
 N3-C20 = C17-N4 = N4-C21 = N4-C19
 2.49 with sigma of 0.04
 N2-C3 = N2-C1
 2.48 with sigma of 0.04
 N2-C5 = C4-N1 = N1-C2 = N1-C6
 2.49 with sigma of 0.04
 C16-C15 \\sim C15-C14 \\sim C14-C13 \\sim C13-C12 \\sim C12-C11
 with sigma of 0.02
 C16-C14 \\sim C14-C12 \\sim C15-C13 \\sim C13-C11
 with sigma of 0.04
 C10-C9 \\sim C9-C8 \\sim C8-C7
 with sigma of 0.02
 C10-C8 \\sim C9-C7
 with sigma of 0.04
 N3-C17 \\sim N3-C21 \\sim N3-C19 \\sim N4-C18 \\sim N4-C22 \\sim N4-C20
 with sigma of 0.02
 C17-C18 \\sim C21-C22 \\sim C19-C20
 with sigma of 0.02
 C17-C21 \\sim C21-C19 \\sim C17-C19 \\sim C18-C22 \\sim C18-C20 \\sim C22-C20
 with sigma of 0.04
 C17-C22 \\sim C18-C21 \\sim C22-C19 \\sim C21-C20 \\sim C17-C20 \\sim C18-C19
 with sigma of 0.05
 N2-C4 \\sim N2-C2 \\sim N2-C6 \\sim N1-C3 \\sim N1-C1 \\sim N1-C5
 with sigma of 0.02
 C4-C3 \\sim C2-C1 \\sim C6-C5
 with sigma of 0.02
 C4-C2 \\sim C2-C6 \\sim C4-C6 \\sim C3-C1 \\sim C3-C5 \\sim C1-C5
 with sigma of 0.04
 C4-C1 \\sim C3-C2 \\sim C1-C6 \\sim C2-C5 \\sim C4-C5 \\sim C3-C6
 with sigma of 0.05
 C16-C19 \\sim C16-C17 \\sim C21-C16 \\sim C6-C7 \\sim C2-C7 \\sim C4-C7
 with sigma of 0.02
 C7-C9 \\sim C8-C10 \\sim C11-C9 \\sim C12-C10 \\sim C11-C13 \\sim C12-C14
\\sim C13-C15 \\sim C14-C16
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C1 \\sim C2 \\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
Uanis(C14) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(N2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(N1) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C14) = Uanis(C16) = Uanis(C15) = Uanis(N3) = Uanis(C17) = Uanis(C21) =
Uanis(C19) = Uanis(C13) = Uanis(C18) = Uanis(C22) = Uanis(C20) = Uanis(C12) =
Uanis(N4) = Uanis(C11) = Uanis(C10) = Uanis(C9) = Uanis(C8) = Uanis(C7) =
Uanis(N2) = Uanis(C4) = Uanis(C2) = Uanis(C6) = Uanis(C3) = Uanis(C1) =
Uanis(C5) = Uanis(N1)
4. Rigid body (RIGU) restrains
 N1, N2, C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, N2, N3, N4, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14,
 C15, C16, C17, C18, C19, C20, C21, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: N1(0.5) N2(0.5) N3(0.5) N4(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5)
 H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5)
 H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5)
 H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5) H10A(0.5) H10B(0.5)
 C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5) C13(0.5) H13A(0.5)
 H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5) C15(0.5) H15A(0.5) H15B(0.5) C16(0.5)
 H16A(0.5) H16B(0.5) C17(0.5) H17A(0.5) H17B(0.5) C18(0.5) H18A(0.5) H18B(0.5)
 C19(0.5) H19A(0.5) H19B(0.5) C20(0.5) H20A(0.5) H20B(0.5) C21(0.5) H21A(0.5)
 H21B(0.5) C22(0.5) H22A(0.5) H22B(0.5)
6.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),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
;
_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 0.29687(18) 0.41843(5) 0.36023(13) 0.1034(6) Uani 1 1 d . . . . .
Br2 Br 0.48911(18) 0.34343(6) 0.66776(19) 0.1212(7) Uani 1 1 d . . . . .
Br3 Br 0.20230(16) 0.43564(5) 0.72791(13) 0.0964(5) Uani 1 1 d . . . . .
Br4 Br 0.11153(16) 0.31449(5) 0.52946(19) 0.1123(6) Uani 1 1 d . . . . .
Mn1 Mn 0.2776(2) 0.37735(6) 0.57102(18) 0.0792(6) Uani 1 1 d . . . . .
N1 N 1.577(2) 0.2992(9) 0.115(2) 0.176(3) Uani 0.5 1 d D U P A -1
N2 N 1.3235(18) 0.3118(7) 0.021(2) 0.176(3) Uani 0.5 1 d D U P A -1
N3 N 0.1720(19) 0.3355(7) 0.0349(19) 0.176(3) Uani 0.5 1 d D U P A -1
N4 N -0.089(2) 0.3221(9) -0.015(2) 0.176(3) Uani 0.5 1 d D U P A -1
C1 C 1.5468(19) 0.3469(9) 0.068(3) 0.176(3) Uani 0.5 1 d D U P A -1
H1A H 1.602798 0.354131 -0.003622 0.212 Uiso 0.5 1 calc R U P A -1
H1B H 1.570903 0.368864 0.139996 0.212 Uiso 0.5 1 calc R U P A -1
C2 C 1.402(2) 0.3548(8) 0.017(3) 0.176(3) Uani 0.5 1 d D U P A -1
H2A H 1.363637 0.378666 0.071898 0.212 Uiso 0.5 1 calc R U P A -1
H2B H 1.397184 0.366563 -0.073428 0.212 Uiso 0.5 1 calc R U P A -1
C3 C 1.5379(18) 0.2693(10) 0.001(3) 0.176(3) Uani 0.5 1 d D U P A -1
H3A H 1.550733 0.236476 0.027585 0.212 Uiso 0.5 1 calc R U P A -1
H3B H 1.596107 0.275845 -0.068477 0.212 Uiso 0.5 1 calc R U P A -1
C4 C 1.3939(18) 0.2767(9) -0.052(2) 0.176(3) Uani 0.5 1 d D U P A -1
H4A H 1.391542 0.286382 -0.145024 0.212 Uiso 0.5 1 calc R U P A -1
H4B H 1.346340 0.246740 -0.049927 0.212 Uiso 0.5 1 calc R U P A -1
C5 C 1.481(2) 0.2904(12) 0.211(2) 0.176(3) Uani 0.5 1 d D U P A -1
H5A H 1.499750 0.311769 0.285730 0.212 Uiso 0.5 1 calc R U P A -1
H5B H 1.493157 0.258359 0.244240 0.212 Uiso 0.5 1 calc R U P A -1
C6 C 1.3358(18) 0.2965(11) 0.158(2) 0.176(3) Uani 0.5 1 d D U P A -1
H6A H 1.288645 0.266645 0.164571 0.212 Uiso 0.5 1 calc R U P A -1
H6B H 1.293481 0.319629 0.211595 0.212 Uiso 0.5 1 calc R U P A -1
C7 C 1.1800(18) 0.3178(10) -0.036(3) 0.176(3) Uani 0.5 1 d D U P A -1
H7A H 1.146379 0.285932 -0.053473 0.212 Uiso 0.5 1 calc R U P A -1
H7B H 1.184500 0.332446 -0.122433 0.212 Uiso 0.5 1 calc R U P A -1
C8 C 1.069(2) 0.3432(11) 0.026(2) 0.176(3) Uani 0.5 1 d D U P A -1
H8A H 1.036772 0.324386 0.096932 0.212 Uiso 0.5 1 calc R U P A -1
H8B H 1.101277 0.373374 0.062738 0.212 Uiso 0.5 1 calc R U P A -1
C9 C 0.9597(17) 0.3505(8) -0.085(2) 0.176(3) Uani 0.5 1 d D U P A -1
H9A H 0.917379 0.381164 -0.076287 0.212 Uiso 0.5 1 calc R U P A -1
H9B H 0.996152 0.348941 -0.170581 0.212 Uiso 0.5 1 calc R U P A -1
C10 C 0.859(3) 0.3115(10) -0.0720(17) 0.176(3) Uani 0.5 1 d D U P A -1
H10A H 0.885662 0.283316 -0.117954 0.212 Uiso 0.5 1 calc R U P A -1
H10B H 0.770366 0.321191 -0.109617 0.212 Uiso 0.5 1 calc R U P A -1
C11 C 0.860(2) 0.3024(11) 0.0747(17) 0.176(3) Uani 0.5 1 d D U P A -1
H11A H 0.944068 0.287621 0.109245 0.212 Uiso 0.5 1 calc R U P A -1
H11B H 0.849335 0.331757 0.122502 0.212 Uiso 0.5 1 calc R U P A -1
C12 C 0.7433(16) 0.2699(8) 0.090(3) 0.176(3) Uani 0.5 1 d D U P A -1
H12A H 0.760004 0.238836 0.054139 0.212 Uiso 0.5 1 calc R U P A -1
H12B H 0.728162 0.266543 0.183542 0.212 Uiso 0.5 1 calc R U P A -1
C13 C 0.6243(16) 0.2928(12) 0.0137(19) 0.176(3) Uani 0.5 1 d D U P A -1
H13A H 0.582620 0.271338 -0.053124 0.212 Uiso 0.5 1 calc R U P A -1
H13B H 0.651660 0.321300 -0.030528 0.212 Uiso 0.5 1 calc R U P A -1
C14 C 0.5281(18) 0.3047(13) 0.115(2) 0.176(3) Uani 0.5 1 d D U P A -1
H14A H 0.541893 0.336857 0.146774 0.212 Uiso 0.5 1 calc R U P A -1
H14B H 0.539838 0.283204 0.190203 0.212 Uiso 0.5 1 calc R U P A -1
C15 C 0.3906(17) 0.2991(7) 0.042(3) 0.176(3) Uani 0.5 1 d D U P A -1
H15A H 0.397277 0.293050 -0.052066 0.212 Uiso 0.5 1 calc R U P A -1
H15B H 0.342411 0.273117 0.078870 0.212 Uiso 0.5 1 calc R U P A -1
C16 C 0.3201(18) 0.3452(7) 0.061(3) 0.176(3) Uani 0.5 1 d D U P A -1
H16A H 0.341267 0.356717 0.151231 0.212 Uiso 0.5 1 calc R U P A -1
H16B H 0.348060 0.368767 -0.000792 0.212 Uiso 0.5 1 calc R U P A -1
C17 C 0.1369(18) 0.3108(11) -0.089(2) 0.176(3) Uani 0.5 1 d D U P A -1
H17A H 0.177725 0.279620 -0.083373 0.212 Uiso 0.5 1 calc R U P A -1
H17B H 0.173732 0.327856 -0.160639 0.212 Uiso 0.5 1 calc R U P A -1
C18 C -0.0126(19) 0.3057(12) -0.120(2) 0.176(3) Uani 0.5 1 d D U P A -1
H18A H -0.040143 0.323376 -0.200949 0.212 Uiso 0.5 1 calc R U P A -1
H18B H -0.033656 0.272602 -0.137913 0.212 Uiso 0.5 1 calc R U P A -1
C19 C 0.0962(17) 0.3793(7) 0.031(3) 0.176(3) Uani 0.5 1 d D U P A -1
H19A H 0.128242 0.399913 -0.036742 0.212 Uiso 0.5 1 calc R U P A -1
H19B H 0.111964 0.395192 0.116129 0.212 Uiso 0.5 1 calc R U P A -1
C20 C -0.0523(16) 0.3712(9) 0.000(3) 0.176(3) Uani 0.5 1 d D U P A -1
H20A H -0.099423 0.384857 0.070666 0.212 Uiso 0.5 1 calc R U P A -1
H20B H -0.082305 0.387701 -0.082192 0.212 Uiso 0.5 1 calc R U P A -1
C21 C 0.1178(19) 0.3070(10) 0.135(2) 0.176(3) Uani 0.5 1 d D U P A -1
H21A H 0.135712 0.322286 0.220774 0.212 Uiso 0.5 1 calc R U P A -1
H21B H 0.162977 0.276574 0.139054 0.212 Uiso 0.5 1 calc R U P A -1
C22 C -0.0312(19) 0.2995(11) 0.106(3) 0.176(3) Uani 0.5 1 d D U P A -1
H22A H -0.048821 0.265769 0.099735 0.212 Uiso 0.5 1 calc R U P A -1
H22B H -0.076047 0.311544 0.180805 0.212 Uiso 0.5 1 calc R U P A -1
N5 N 0.8006(10) 0.4343(3) 0.5337(9) 0.080(3) Uani 1 1 d . . . . .
N6 N 0.7604(13) 0.3964(5) 0.3117(10) 0.104(4) Uani 1 1 d . . . . .
C23 C 0.8878(17) 0.4177(5) 0.3215(10) 0.118(5) Uani 1 1 d D . . . .
H23A H 0.896529 0.437298 0.243746 0.141 Uiso 1 1 calc R U . . .
H23B H 0.957129 0.393436 0.324573 0.141 Uiso 1 1 calc R U . . .
C24 C 0.9065(13) 0.4474(5) 0.4452(10) 0.093(4) Uani 1 1 d D . . . .
H24A H 0.995310 0.441969 0.490903 0.111 Uiso 1 1 calc R U . . .
H24B H 0.898863 0.480681 0.421936 0.111 Uiso 1 1 calc R U . . .
C25 C 0.6585(16) 0.4305(6) 0.3271(9) 0.114(5) Uani 1 1 d D . . . .
H25A H 0.570459 0.416248 0.305559 0.137 Uiso 1 1 calc R U . . .
H25B H 0.667817 0.456585 0.266073 0.137 Uiso 1 1 calc R U . . .
C26 C 0.6693(13) 0.4486(5) 0.4676(9) 0.089(3) Uani 1 1 d D . . . .
H26A H 0.661525 0.482804 0.467684 0.106 Uiso 1 1 calc R U . . .
H26B H 0.597218 0.435533 0.514834 0.106 Uiso 1 1 calc R U . . .
C27 C 0.7601(15) 0.3622(5) 0.4162(10) 0.104(4) Uani 1 1 d D . . . .
H27A H 0.819988 0.336339 0.398482 0.125 Uiso 1 1 calc R U . . .
H27B H 0.669830 0.349402 0.417826 0.125 Uiso 1 1 calc R U . . .
C28 C 0.8047(13) 0.3835(4) 0.5494(9) 0.083(3) Uani 1 1 d D . . . .
H28A H 0.744911 0.373654 0.615064 0.099 Uiso 1 1 calc R U . . .
H28B H 0.895546 0.373238 0.579212 0.099 Uiso 1 1 calc R U . . .
C29 C 0.8332(11) 0.4602(5) 0.6621(11) 0.089(3) Uani 1 1 d D . . . .
H29A H 0.842177 0.493685 0.643529 0.106 Uiso 1 1 calc R U . . .
H29B H 0.919228 0.449061 0.703783 0.106 Uiso 1 1 calc R U . . .
C30 C 0.7277(10) 0.4537(4) 0.7574(8) 0.088(3) Uani 1 1 d D . . . .
H30A H 0.715489 0.420302 0.775714 0.105 Uiso 1 1 calc R U . . .
H30B H 0.642046 0.466617 0.720130 0.105 Uiso 1 1 calc R U . . .
C31 C 0.7768(10) 0.4794(4) 0.8829(8) 0.091(4) Uani 1 1 d D . . . .
H31A H 0.862448 0.466059 0.918459 0.109 Uiso 1 1 calc R U . . .
H31B H 0.791690 0.512425 0.861982 0.109 Uiso 1 1 calc R U . . .
C32 C 0.6786(10) 0.4765(5) 0.9868(9) 0.095(4) Uani 1 1 d D . . . .
H32A H 0.662697 0.443381 1.005944 0.114 Uiso 1 1 calc R U . . .
H32B H 0.718816 0.491059 1.068215 0.114 Uiso 1 1 calc R U . . .
C33 C 0.5458(11) 0.4999(4) 0.9468(10) 0.093(4) Uani 1 1 d D . . . .
H33A H 0.562164 0.532304 0.920861 0.111 Uiso 1 1 calc R U . . .
H33B H 0.502184 0.483638 0.869612 0.111 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 2.492(2) . ?
Br2 Mn1 2.482(3) . ?
Br3 Mn1 2.498(2) . ?
Br4 Mn1 2.485(2) . ?
N1 C1 1.480(13) . ?
N1 C3 1.471(13) . ?
N1 C5 1.480(12) . ?
N2 C2 1.475(12) . ?
N2 C4 1.484(12) . ?
N2 C6 1.472(12) . ?
N2 C7 1.527(10) . ?
N3 C16 1.529(10) . ?
N3 C17 1.471(12) . ?
N3 C19 1.477(12) . ?
N3 C21 1.461(12) . ?
N4 C18 1.470(13) . ?
N4 C20 1.467(13) . ?
N4 C22 1.474(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5300(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5300(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5300(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5300(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5300(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5300(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5300(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5300(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5299(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5300(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5300(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5299(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5300(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5300(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5300(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N5 C24 1.520(15) . ?
N5 C26 1.496(16) . ?
N5 C28 1.474(15) . ?
N5 C29 1.525(15) . ?
N6 C23 1.428(19) . ?
N6 C25 1.445(18) . ?
N6 C27 1.458(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5299(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.5300(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.5300(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.5298(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.5300(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.5299(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.5299(10) . ?
C33 C33 1.50(2) 3_667 ?
C33 H33A 0.9900 . ?
C33 H33B 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 Br3 107.16(8) . . ?
Br2 Mn1 Br1 113.55(9) . . ?
Br2 Mn1 Br3 108.21(10) . . ?
Br2 Mn1 Br4 109.24(9) . . ?
Br4 Mn1 Br1 107.73(10) . . ?
Br4 Mn1 Br3 110.96(9) . . ?
C3 N1 C1 104.7(17) . . ?
C3 N1 C5 106.3(17) . . ?
C5 N1 C1 104.2(16) . . ?
C2 N2 C4 106.0(15) . . ?
C2 N2 C7 113.3(12) . . ?
C4 N2 C7 111.9(11) . . ?
C6 N2 C2 106.0(15) . . ?
C6 N2 C4 106.1(15) . . ?
C6 N2 C7 112.9(12) . . ?
C17 N3 C16 113.2(12) . . ?
C17 N3 C19 107.8(16) . . ?
C19 N3 C16 110.6(11) . . ?
C21 N3 C16 114.1(12) . . ?
C21 N3 C17 104.8(15) . . ?
C21 N3 C19 105.8(16) . . ?
C18 N4 C22 106.6(17) . . ?
C20 N4 C18 103.9(17) . . ?
C20 N4 C22 105.4(17) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
N1 C1 C2 114.3(14) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
N2 C2 C1 111.9(12) . . ?
N2 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
N1 C3 C4 112.6(14) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
N2 C4 C3 113.6(12) . . ?
N2 C4 H4A 108.8 . . ?
N2 C4 H4B 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
N1 C5 H5A 108.6 . . ?
N1 C5 H5B 108.6 . . ?
N1 C5 C6 114.7(14) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
N2 C6 C5 111.6(12) . . ?
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 . . ?
N2 C7 H7A 105.4 . . ?
N2 C7 H7B 105.4 . . ?
N2 C7 C8 127.5(16) . . ?
H7A C7 H7B 106.0 . . ?
C8 C7 H7A 105.4 . . ?
C8 C7 H7B 105.4 . . ?
C7 C8 H8A 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.8 . . ?
C9 C8 C7 105.6(9) . . ?
C9 C8 H8A 110.6 . . ?
C9 C8 H8B 110.6 . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
C10 C9 C8 106.2(9) . . ?
C10 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
C9 C10 H10A 110.6 . . ?
C9 C10 H10B 110.6 . . ?
C9 C10 C11 105.7(9) . . ?
H10A C10 H10B 108.7 . . ?
C11 C10 H10A 110.6 . . ?
C11 C10 H10B 110.6 . . ?
C10 C11 H11A 110.5 . . ?
C10 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
C12 C11 C10 106.1(9) . . ?
C12 C11 H11A 110.5 . . ?
C12 C11 H11B 110.5 . . ?
C11 C12 H12A 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C13 C12 C11 105.3(8) . . ?
C13 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
C12 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
C12 C13 C14 105.7(8) . . ?
H13A C13 H13B 108.7 . . ?
C14 C13 H13A 110.6 . . ?
C14 C13 H13B 110.6 . . ?
C13 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
C13 C14 C15 104.8(9) . . ?
H14A C14 H14B 108.9 . . ?
C15 C14 H14A 110.8 . . ?
C15 C14 H14B 110.8 . . ?
C14 C15 H15A 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C16 C15 C14 105.3(9) . . ?
C16 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
N3 C16 C15 106.6(13) . . ?
N3 C16 H16A 110.4 . . ?
N3 C16 H16B 110.4 . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
N3 C17 H17A 109.0 . . ?
N3 C17 H17B 109.0 . . ?
N3 C17 C18 112.7(12) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
N4 C18 C17 113.0(14) . . ?
N4 C18 H18A 109.0 . . ?
N4 C18 H18B 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
N3 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
N3 C19 C20 112.1(13) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
N4 C20 C19 113.8(14) . . ?
N4 C20 H20A 108.8 . . ?
N4 C20 H20B 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N3 C21 H21A 109.2 . . ?
N3 C21 H21B 109.2 . . ?
N3 C21 C22 112.2(12) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
N4 C22 C21 113.9(14) . . ?
N4 C22 H22A 108.8 . . ?
N4 C22 H22B 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C24 N5 C29 106.7(8) . . ?
C26 N5 C24 108.1(9) . . ?
C26 N5 C29 111.7(8) . . ?
C28 N5 C24 107.4(9) . . ?
C28 N5 C26 109.8(10) . . ?
C28 N5 C29 112.9(8) . . ?
C23 N6 C25 110.8(13) . . ?
C23 N6 C27 107.6(11) . . ?
C25 N6 C27 109.1(11) . . ?
N6 C23 H23A 109.7 . . ?
N6 C23 H23B 109.7 . . ?
N6 C23 C24 109.9(11) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
N5 C24 C23 108.6(10) . . ?
N5 C24 H24A 110.0 . . ?
N5 C24 H24B 110.0 . . ?
C23 C24 H24A 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
N6 C25 H25A 109.6 . . ?
N6 C25 H25B 109.6 . . ?
N6 C25 C26 110.3(11) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
N5 C26 C25 108.5(10) . . ?
N5 C26 H26A 110.0 . . ?
N5 C26 H26B 110.0 . . ?
C25 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
N6 C27 H27A 109.3 . . ?
N6 C27 H27B 109.3 . . ?
N6 C27 C28 111.6(11) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
N5 C28 C27 107.3(9) . . ?
N5 C28 H28A 110.3 . . ?
N5 C28 H28B 110.3 . . ?
C27 C28 H28A 110.3 . . ?
C27 C28 H28B 110.3 . . ?
H28A C28 H28B 108.5 . . ?
N5 C29 H29A 109.1 . . ?
N5 C29 H29B 109.1 . . ?
N5 C29 C30 112.7(9) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 110.4 . . ?
C29 C30 H30B 110.4 . . ?
C29 C30 C31 106.7(7) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 C30 112.2(8) . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 C31 113.8(9) . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C33 C33 C32 113.5(10) 3_667 . ?
C33 C33 H33A 108.9 3_667 . ?
C33 C33 H33B 108.9 3_667 . ?
H33A C33 H33B 107.7 . . ?

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
N1 C1 C2 N2 -3(3) . . . . ?
N1 C3 C4 N2 0(3) . . . . ?
N1 C5 C6 N2 -2(3) . . . . ?
N2 C7 C8 C9 164.5(18) . . . . ?
N3 C17 C18 N4 -6(3) . . . . ?
N3 C19 C20 N4 2(3) . . . . ?
N3 C21 C22 N4 0(3) . . . . ?
C1 N1 C3 C4 -55(2) . . . . ?
C1 N1 C5 C6 56(2) . . . . ?
C2 N2 C4 C3 56(2) . . . . ?
C2 N2 C6 C5 -56(2) . . . . ?
C2 N2 C7 C8 -73(3) . . . . ?
C3 N1 C1 C2 58(2) . . . . ?
C3 N1 C5 C6 -54(3) . . . . ?
C4 N2 C2 C1 -54(2) . . . . ?
C4 N2 C6 C5 57(2) . . . . ?
C4 N2 C7 C8 167(3) . . . . ?
C5 N1 C1 C2 -53(2) . . . . ?
C5 N1 C3 C4 55(2) . . . . ?
C6 N2 C2 C1 59(2) . . . . ?
C6 N2 C4 C3 -56(2) . . . . ?
C6 N2 C7 C8 48(3) . . . . ?
C7 N2 C2 C1 -176.9(18) . . . . ?
C7 N2 C4 C3 -179.6(19) . . . . ?
C7 N2 C6 C5 179.5(19) . . . . ?
C7 C8 C9 C10 98(3) . . . . ?
C8 C9 C10 C11 34(3) . . . . ?
C9 C10 C11 C12 170(2) . . . . ?
C10 C11 C12 C13 -51(3) . . . . ?
C11 C12 C13 C14 -116(2) . . . . ?
C12 C13 C14 C15 -147(2) . . . . ?
C13 C14 C15 C16 -126(2) . . . . ?
C14 C15 C16 N3 -159.8(18) . . . . ?
C16 N3 C17 C18 -174.3(19) . . . . ?
C16 N3 C19 C20 177.9(19) . . . . ?
C16 N3 C21 C22 178.4(19) . . . . ?
C17 N3 C16 C15 -50(3) . . . . ?
C17 N3 C19 C20 54(2) . . . . ?
C17 N3 C21 C22 -57(2) . . . . ?
C18 N4 C20 C19 -58(2) . . . . ?
C18 N4 C22 C21 54(3) . . . . ?
C19 N3 C16 C15 -171(2) . . . . ?
C19 N3 C17 C18 -52(2) . . . . ?
C19 N3 C21 C22 57(2) . . . . ?
C20 N4 C18 C17 60(2) . . . . ?
C20 N4 C22 C21 -56(2) . . . . ?
C21 N3 C16 C15 70(3) . . . . ?
C21 N3 C17 C18 61(2) . . . . ?
C21 N3 C19 C20 -58(2) . . . . ?
C22 N4 C18 C17 -51(3) . . . . ?
C22 N4 C20 C19 54(2) . . . . ?
N5 C29 C30 C31 177.3(10) . . . . ?
N6 C23 C24 N5 15.1(16) . . . . ?
N6 C25 C26 N5 14.0(17) . . . . ?
N6 C27 C28 N5 14.4(16) . . . . ?
C23 N6 C25 C26 -68.6(15) . . . . ?
C23 N6 C27 C28 52.7(15) . . . . ?
C24 N5 C26 C25 49.4(13) . . . . ?
C24 N5 C28 C27 -66.9(12) . . . . ?
C24 N5 C29 C30 175.0(11) . . . . ?
C25 N6 C23 C24 50.6(14) . . . . ?
C25 N6 C27 C28 -67.5(15) . . . . ?
C26 N5 C24 C23 -66.6(13) . . . . ?
C26 N5 C28 C27 50.4(12) . . . . ?
C26 N5 C29 C30 57.1(14) . . . . ?
C27 N6 C23 C24 -68.6(14) . . . . ?
C27 N6 C25 C26 49.7(16) . . . . ?
C28 N5 C24 C23 51.7(13) . . . . ?
C28 N5 C26 C25 -67.3(13) . . . . ?
C28 N5 C29 C30 -67.3(14) . . . . ?
C29 N5 C24 C23 173.1(11) . . . . ?
C29 N5 C26 C25 166.6(11) . . . . ?
C29 N5 C28 C27 175.8(10) . . . . ?
C29 C30 C31 C32 179.0(11) . . . . ?
C30 C31 C32 C33 -63.8(15) . . . . ?
C31 C32 C33 C33 -175.5(13) . . . 3_667 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.288
_oxdiff_exptl_absorpt_empirical_full_min 0.500
####################################################################### 
# 
# 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_3_l9_05_auto
_database_code_depnum_ccdc_archive 'CCDC 2412997'
loop_
_audit_author_name
_audit_author_address
'Jiali Fan'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-12-26 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, C21 H42 N4'
_chemical_formula_sum            'C21 H42 Br4 Mn N4'
_chemical_formula_weight         725.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNMnBr
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   18.40270(19)
_cell_length_b                   11.66512(16)
_cell_length_c                   40.1595(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.1121(11)
_cell_angle_gamma                90
_cell_volume                     8459.40(18)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    37895
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      66.1570
_cell_measurement_theta_min      2.9780
_shelx_estimated_absorpt_T_max   0.486
_shelx_estimated_absorpt_T_min   0.364
_exptl_absorpt_coefficient_mu    10.555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4332
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            99178
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.443
_diffrn_reflns_theta_max         66.443
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  17.00   0.50    0.15    --   -0.94 -49.00-174.00  180
  2  ω    -18.00  72.00   0.50    0.15    --   -0.94  49.00 -27.00  180
  3  ω    -18.00  72.00   0.50    0.15    --   -0.94  49.00 -27.00  180
  4  ω     67.00 159.00   0.50    0.60    --   86.05  49.00 -27.00  184
  5  ω     13.00  57.00   0.50    0.60    --   86.05 -49.00-174.00   88
  6  ω    -53.00 -15.00   0.50    0.60    --  -87.93  49.00 -27.00   76
  7  ω    -18.00  35.00   0.50    0.15    --   -0.94 -99.00  60.00  106
  8  ω     65.00 164.00   0.50    0.60    --   86.05  19.00 -90.00  198
  9  ω     65.00 164.00   0.50    0.60    --   86.05  19.00 -90.00  198
 10  ω     13.00  68.00   0.50    0.60    --   86.05 -57.00-150.00  110
 11  ω     13.00  68.00   0.50    0.60    --   86.05 -57.00 150.00  110
 12  ω     11.00  45.00   0.50    0.60    --   86.05 -38.00-150.00   68
 13  ω     66.00 107.00   0.50    0.60    --   86.05 -77.00   0.00   82
 14  ω     14.00  40.00   0.50    0.60    --   86.05 -77.00   0.00   52
 15  ω     12.00  45.00   0.50    0.60    --   86.05 -38.00-120.00   66
 16  ω    -40.00 -14.00   0.50    0.60    --  -87.93  38.00 150.00   52
 17  ω    -61.00 -16.00   0.50    0.60    --  -87.93  57.00 120.00   90
 18  ω    -41.00 -14.00   0.50    0.60    --  -87.93  38.00  60.00   54
 19  ω    -58.00 -22.00   0.50    0.60    --  -87.93  57.00  60.00   72
 20  ω    -41.00 -15.00   0.50    0.60    --  -87.93  38.00 120.00   52
 21  ω    -39.00 -14.00   0.50    0.60    --  -87.93  38.00-180.00   50
 22  ω    -40.00 -15.00   0.50    0.60    --  -87.93  38.00 -60.00   50
 23  ω    -51.00 -20.00   0.50    0.60    --  -87.93  57.00  90.00   62
 24  ω    -56.00 -30.00   0.50    0.60    --  -87.93  57.00 -60.00   52
 25  ω    -41.00 -16.00   0.50    0.60    --  -87.93  38.00 -30.00   50
 26  ω    -41.00 -16.00   0.50    0.60    --  -87.93  38.00  90.00   50
 27  ω    -48.00 -22.00   0.50    0.60    --  -87.93  57.00 150.00   52
 28  ω    -63.00 -16.00   0.50    0.60    --  -87.93  57.00 -90.00   94
 29  ω   -116.00 -77.00   0.50    0.60    --  -87.93 -49.00-174.00   78
 30  ω    -18.00   7.00   0.50    0.15    --   -0.94 -99.00-180.00   50
 31  ω     73.00 106.00   0.50    0.60    --   86.05 -99.00-180.00   66
 32  ω     76.00 112.00   0.50    0.60    --   86.05-125.00 -60.00   72
 33  ω     15.00  50.00   0.50    0.60    --   86.05 -99.00   0.00   70
 34  ω     55.00  81.00   0.50    0.60    --   86.05 -99.00   0.00   52
 35  ω     53.00 102.00   0.50    0.60    --   86.05 -99.00 -60.00   98
 36  ω     48.00  98.00   0.50    0.60    --   86.05 -99.00 150.00  100
 37  ω     21.00  52.00   0.50    0.60    --   86.05 -99.00  30.00   62
 38  ω     57.00  99.00   0.50    0.60    --   86.05 -99.00  30.00   84
 39  ω     57.00  91.00   0.50    0.60    --   86.05 -99.00 120.00   68
 40  ω     11.00  36.00   0.50    0.60    --   86.05 -38.00-180.00   50
 41  ω     35.00  61.00   0.50    0.60    --   86.05 -57.00 -60.00   52
 42  ω    -79.00 -53.00   0.50    0.60    --  -87.93  77.00 -90.00   52
 43  ω    -96.00 -70.00   0.50    0.60    --  -87.93 -38.00 150.00   52
 44  ω   -145.00-100.00   0.50    0.60    --  -87.93 -38.00 150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0545853000
_diffrn_orient_matrix_UB_12      -0.0159011000
_diffrn_orient_matrix_UB_13      -0.0242858000
_diffrn_orient_matrix_UB_21      0.0485997000
_diffrn_orient_matrix_UB_22      -0.0777647000
_diffrn_orient_matrix_UB_23      0.0262911000
_diffrn_orient_matrix_UB_31      -0.0440285000
_diffrn_orient_matrix_UB_32      -0.1055719000
_diffrn_orient_matrix_UB_33      -0.0157091000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12238
_reflns_number_total             14648
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.95a 64-bit (release 03-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.028
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         14648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.088
_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)+(0.0912P)²+25.7719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1680
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.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),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
  C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,
 H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
 C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B),
  C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B)
;
_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 1.01383(4) 0.16858(7) 0.30482(2) 0.0531(2) Uani 1 1 d . . . . .
Br2 Br 0.83410(4) -0.03597(6) 0.26867(2) 0.04260(17) Uani 1 1 d . . . . .
Br3 Br 0.95018(4) -0.04041(8) 0.37127(2) 0.0586(2) Uani 1 1 d . . . . .
Br4 Br 0.80835(4) 0.20544(7) 0.33535(2) 0.0556(2) Uani 1 1 d . . . . .
Mn1 Mn 0.90141(5) 0.07177(9) 0.31930(2) 0.0366(2) Uani 1 1 d . . . . .
Br5 Br 0.84950(4) 0.69243(8) 0.48334(2) 0.0585(2) Uani 1 1 d . . . . .
Br6 Br 0.74928(4) 0.37814(7) 0.47762(2) 0.04764(19) Uani 1 1 d . . . . .
Br7 Br 0.82016(4) 0.50555(7) 0.56953(2) 0.0527(2) Uani 1 1 d . . . . .
Br8 Br 0.64705(4) 0.66569(7) 0.50989(2) 0.0554(2) Uani 1 1 d . . . . .
Mn2 Mn 0.76629(5) 0.56402(10) 0.50918(3) 0.0410(3) Uani 1 1 d . . . . .
Br9 Br 0.41448(5) 1.00099(8) 0.28999(2) 0.0642(2) Uani 1 1 d . . . . .
Br10 Br 0.54014(4) 0.78004(8) 0.35101(2) 0.0608(2) Uani 1 1 d . . . . .
Br11 Br 0.31913(4) 0.81033(8) 0.35481(2) 0.0541(2) Uani 1 1 d . . . . .
Br12 Br 0.46514(5) 1.06348(8) 0.39358(2) 0.0636(2) Uani 1 1 d . . . . .
Mn3 Mn 0.43501(6) 0.91625(11) 0.34778(3) 0.0451(3) Uani 1 1 d . . . . .
N1 N 0.9927(3) 0.1344(5) 0.18748(15) 0.0466(13) Uani 1 1 d . . . . .
N2 N 0.9099(3) 0.2942(4) 0.20301(12) 0.0337(11) Uani 1 1 d . . . . .
N3 N 0.7286(3) 0.9406(5) 0.40171(12) 0.0366(12) Uani 1 1 d . . . . .
N4 N 0.7042(3) 1.0537(5) 0.45320(15) 0.0488(14) Uani 1 1 d . . . . .
C1 C 0.9507(4) 0.1873(7) 0.15676(18) 0.0541(19) Uani 1 1 d . . . . .
H1A H 0.916361 0.130129 0.144076 0.065 Uiso 1 1 calc R U . . .
H1B H 0.985224 0.212049 0.142046 0.065 Uiso 1 1 calc R U . . .
C2 C 0.9066(4) 0.2907(6) 0.16519(15) 0.0444(16) Uani 1 1 d . . . . .
H2A H 0.927734 0.362091 0.157727 0.053 Uiso 1 1 calc R U . . .
H2B H 0.854476 0.284459 0.153155 0.053 Uiso 1 1 calc R U . . .
C3 C 1.0378(4) 0.2239(7) 0.2072(2) 0.0529(18) Uani 1 1 d . . . . .
H3A H 1.069348 0.260866 0.192963 0.063 Uiso 1 1 calc R U . . .
H3B H 1.070643 0.188543 0.226971 0.063 Uiso 1 1 calc R U . . .
C4 C 0.9890(3) 0.3154(6) 0.21977(16) 0.0393(14) Uani 1 1 d . . . . .
H4A H 0.994335 0.310640 0.244732 0.047 Uiso 1 1 calc R U . . .
H4B H 1.004502 0.392885 0.213895 0.047 Uiso 1 1 calc R U . . .
C5 C 0.9428(4) 0.0894(6) 0.2082(2) 0.0538(18) Uani 1 1 d . . . . .
H5A H 0.971837 0.064149 0.230294 0.065 Uiso 1 1 calc R U . . .
H5B H 0.916596 0.021729 0.196765 0.065 Uiso 1 1 calc R U . . .
C6 C 0.8852(4) 0.1801(6) 0.21419(17) 0.0434(15) Uani 1 1 d . . . . .
H6A H 0.835614 0.160455 0.200963 0.052 Uiso 1 1 calc R U . . .
H6B H 0.882231 0.182755 0.238537 0.052 Uiso 1 1 calc R U . . .
C7 C 0.8600(3) 0.3895(6) 0.20997(15) 0.0376(14) Uani 1 1 d . . . . .
H7A H 0.809595 0.374278 0.196875 0.045 Uiso 1 1 calc R U . . .
H7B H 0.877423 0.461681 0.201185 0.045 Uiso 1 1 calc R U . . .
C8 C 0.8544(4) 0.4084(6) 0.24702(16) 0.0411(15) Uani 1 1 d . . . . .
H8A H 0.834934 0.338506 0.256209 0.049 Uiso 1 1 calc R U . . .
H8B H 0.904071 0.424863 0.260718 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8030(4) 0.5084(6) 0.24884(16) 0.0418(15) Uani 1 1 d . . . . .
H9A H 0.754438 0.491368 0.234267 0.050 Uiso 1 1 calc R U . . .
H9B H 0.823425 0.577041 0.239426 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7910(4) 0.5363(6) 0.28432(17) 0.0437(15) Uani 1 1 d . . . . .
H10A H 0.839288 0.554326 0.299040 0.052 Uiso 1 1 calc R U . . .
H10B H 0.770234 0.468276 0.293895 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7388(4) 0.6372(7) 0.28424(19) 0.055(2) Uani 1 1 d . . . . .
H11A H 0.690592 0.617999 0.269684 0.066 Uiso 1 1 calc R U . . .
H11B H 0.759308 0.704076 0.273960 0.066 Uiso 1 1 calc R U . . .
C12 C 0.7256(4) 0.6716(7) 0.3196(2) 0.058(2) Uani 1 1 d . . . . .
H12A H 0.685785 0.729791 0.317052 0.069 Uiso 1 1 calc R U . . .
H12B H 0.708836 0.603546 0.330785 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7948(4) 0.7195(6) 0.34183(16) 0.0415(15) Uani 1 1 d . . . . .
H13A H 0.814376 0.782230 0.329455 0.050 Uiso 1 1 calc R U . . .
H13B H 0.832884 0.658547 0.346087 0.050 Uiso 1 1 calc R U . . .
C14 C 0.7820(4) 0.7659(6) 0.37616(17) 0.0465(16) Uani 1 1 d . . . . .
H14A H 0.752332 0.710404 0.386580 0.056 Uiso 1 1 calc R U . . .
H14B H 0.830084 0.776833 0.391806 0.056 Uiso 1 1 calc R U . . .
C15 C 0.7415(4) 0.8787(6) 0.37034(15) 0.0403(15) Uani 1 1 d . . . . .
H15A H 0.692863 0.864863 0.355424 0.048 Uiso 1 1 calc R U . . .
H15B H 0.769942 0.930089 0.357950 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8003(3) 0.9839(7) 0.42264(17) 0.0468(17) Uani 1 1 d . . . . .
H16A H 0.822476 1.042017 0.409667 0.056 Uiso 1 1 calc R U . . .
H16B H 0.835809 0.919735 0.428170 0.056 Uiso 1 1 calc R U . . .
C17 C 0.7842(4) 1.0372(7) 0.45546(18) 0.0514(18) Uani 1 1 d . . . . .
H17A H 0.803719 0.986387 0.474887 0.062 Uiso 1 1 calc R U . . .
H17B H 0.809798 1.111995 0.459503 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6799(4) 1.0435(6) 0.39070(17) 0.0443(15) Uani 1 1 d . . . . .
H18A H 0.629669 1.017841 0.379727 0.053 Uiso 1 1 calc R U . . .
H18B H 0.700794 1.089348 0.374058 0.053 Uiso 1 1 calc R U . . .
C19 C 0.6754(4) 1.1166(7) 0.42184(19) 0.0540(18) Uani 1 1 d . . . . .
H19A H 0.704475 1.187708 0.421243 0.065 Uiso 1 1 calc R U . . .
H19B H 0.623252 1.138455 0.421381 0.065 Uiso 1 1 calc R U . . .
C20 C 0.6914(4) 0.8651(6) 0.42402(16) 0.0410(15) Uani 1 1 d . . . . .
H20A H 0.726012 0.804851 0.434775 0.049 Uiso 1 1 calc R U . . .
H20B H 0.647307 0.827556 0.410349 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6684(4) 0.9424(7) 0.45138(19) 0.0550(19) Uani 1 1 d . . . . .
H21A H 0.614060 0.953058 0.446217 0.066 Uiso 1 1 calc R U . . .
H21B H 0.681625 0.904126 0.473723 0.066 Uiso 1 1 calc R U . . .
N5 N 0.5782(4) -0.0146(6) 0.21084(16) 0.0598(17) Uani 1 1 d . . . . .
N6 N 0.6079(3) 0.1499(5) 0.25402(13) 0.0425(13) Uani 1 1 d . . . . .
N7 N 0.4113(3) 0.7039(5) 0.45779(12) 0.0371(12) Uani 1 1 d . . . . .
N8 N 0.4245(3) 0.8846(5) 0.49503(15) 0.0493(14) Uani 1 1 d . . . . .
C22 C 0.6282(5) 0.0670(7) 0.1999(2) 0.064(2) Uani 1 1 d . . . . .
H22A H 0.602373 0.106429 0.179113 0.077 Uiso 1 1 calc R U . . .
H22B H 0.671151 0.025451 0.194161 0.077 Uiso 1 1 calc R U . . .
C23 C 0.6560(4) 0.1566(7) 0.22755(19) 0.0523(18) Uani 1 1 d . . . . .
H23A H 0.708250 0.140895 0.238075 0.063 Uiso 1 1 calc R U . . .
H23B H 0.653105 0.234311 0.217471 0.063 Uiso 1 1 calc R U . . .
C24 C 0.6151(5) -0.0587(7) 0.2446(2) 0.060(2) Uani 1 1 d . . . . .
H24A H 0.665003 -0.087626 0.243237 0.072 Uiso 1 1 calc R U . . .
H24B H 0.586040 -0.123366 0.251208 0.072 Uiso 1 1 calc R U . . .
C25 C 0.6220(4) 0.0359(6) 0.27167(18) 0.0483(17) Uani 1 1 d . . . . .
H25A H 0.585490 0.022984 0.286453 0.058 Uiso 1 1 calc R U . . .
H25B H 0.672211 0.034760 0.285987 0.058 Uiso 1 1 calc R U . . .
C26 C 0.5116(4) 0.0461(7) 0.21467(19) 0.060(2) Uani 1 1 d . . . . .
H26A H 0.480330 -0.005378 0.225531 0.071 Uiso 1 1 calc R U . . .
H26B H 0.483307 0.066573 0.191912 0.071 Uiso 1 1 calc R U . . .
C27 C 0.5277(4) 0.1556(6) 0.23599(18) 0.0478(17) Uani 1 1 d . . . . .
H27A H 0.519388 0.224116 0.221203 0.057 Uiso 1 1 calc R U . . .
H27B H 0.494745 0.160236 0.252711 0.057 Uiso 1 1 calc R U . . .
C28 C 0.6280(4) 0.2500(6) 0.27768(16) 0.0454(16) Uani 1 1 d . . . . .
H28A H 0.618238 0.321651 0.264340 0.055 Uiso 1 1 calc R U . . .
H28B H 0.681783 0.246874 0.287046 0.055 Uiso 1 1 calc R U . . .
C29 C 0.5871(4) 0.2560(7) 0.30698(18) 0.0528(18) Uani 1 1 d . . . . .
H29A H 0.589994 0.180832 0.318585 0.063 Uiso 1 1 calc R U . . .
H29B H 0.534279 0.273749 0.298255 0.063 Uiso 1 1 calc R U . . .
C30 C 0.6209(4) 0.3480(7) 0.33210(17) 0.0523(18) Uani 1 1 d . . . . .
H30A H 0.672383 0.326066 0.342188 0.063 Uiso 1 1 calc R U . . .
H30B H 0.622743 0.421144 0.319764 0.063 Uiso 1 1 calc R U . . .
C31 C 0.5788(4) 0.3661(7) 0.35981(19) 0.0574(19) Uani 1 1 d . . . . .
H31A H 0.571929 0.291333 0.370426 0.069 Uiso 1 1 calc R U . . .
H31B H 0.529201 0.396851 0.349975 0.069 Uiso 1 1 calc R U . . .
C32 C 0.6174(4) 0.4482(8) 0.38705(19) 0.059(2) Uani 1 1 d . . . . .
H32A H 0.668593 0.421033 0.395469 0.071 Uiso 1 1 calc R U . . .
H32B H 0.620342 0.524843 0.376832 0.071 Uiso 1 1 calc R U . . .
C33 C 0.5780(4) 0.4588(9) 0.41676(19) 0.067(2) Uani 1 1 d . . . . .
H33A H 0.567752 0.380782 0.424434 0.080 Uiso 1 1 calc R U . . .
H33B H 0.611685 0.496845 0.435729 0.080 Uiso 1 1 calc R U . . .
C34 C 0.5058(4) 0.5250(7) 0.40932(19) 0.0552(19) Uani 1 1 d . . . . .
H34A H 0.516295 0.606044 0.404598 0.066 Uiso 1 1 calc R U . . .
H34B H 0.473858 0.492983 0.388755 0.066 Uiso 1 1 calc R U . . .
C35 C 0.4653(4) 0.5202(7) 0.43828(18) 0.0531(18) Uani 1 1 d . . . . .
H35A H 0.500743 0.538944 0.459411 0.064 Uiso 1 1 calc R U . . .
H35B H 0.448495 0.440398 0.440413 0.064 Uiso 1 1 calc R U . . .
C36 C 0.3990(4) 0.5985(6) 0.43581(17) 0.0488(17) Uani 1 1 d . . . . .
H36A H 0.383472 0.622977 0.411891 0.059 Uiso 1 1 calc R U . . .
H36B H 0.357706 0.554173 0.441972 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4704(4) 0.7814(6) 0.44884(17) 0.0478(17) Uani 1 1 d . . . . .
H37A H 0.454011 0.813000 0.425741 0.057 Uiso 1 1 calc R U . . .
H37B H 0.516662 0.737559 0.449311 0.057 Uiso 1 1 calc R U . . .
C38 C 0.4841(4) 0.8792(7) 0.4750(2) 0.0566(19) Uani 1 1 d . . . . .
H38A H 0.532265 0.867170 0.490452 0.068 Uiso 1 1 calc R U . . .
H38B H 0.486429 0.953000 0.463061 0.068 Uiso 1 1 calc R U . . .
C39 C 0.4320(3) 0.6735(6) 0.49500(15) 0.0414(15) Uani 1 1 d . . . . .
H39A H 0.482507 0.640558 0.500097 0.050 Uiso 1 1 calc R U . . .
H39B H 0.396988 0.615946 0.500861 0.050 Uiso 1 1 calc R U . . .
C40 C 0.4289(4) 0.7837(7) 0.51588(17) 0.0527(18) Uani 1 1 d . . . . .
H40A H 0.385249 0.780643 0.526887 0.063 Uiso 1 1 calc R U . . .
H40B H 0.473776 0.788213 0.533971 0.063 Uiso 1 1 calc R U . . .
C41 C 0.3389(4) 0.7704(7) 0.45250(16) 0.0470(17) Uani 1 1 d . . . . .
H41A H 0.300935 0.725893 0.461331 0.056 Uiso 1 1 calc R U . . .
H41B H 0.320727 0.784475 0.428003 0.056 Uiso 1 1 calc R U . . .
C42 C 0.3532(4) 0.8847(7) 0.47148(19) 0.0542(18) Uani 1 1 d . . . . .
H42A H 0.352374 0.947583 0.454872 0.065 Uiso 1 1 calc R U . . .
H42B H 0.313076 0.898930 0.484240 0.065 Uiso 1 1 calc R U . . .
N9 N 0.2796(5) 1.3458(7) 0.32715(18) 0.085(3) Uani 1 1 d . . . . .
N10 N 0.2478(3) 1.2160(5) 0.37357(15) 0.0481(14) Uani 1 1 d . . . . .
N11 N 0.0449(3) 0.6480(4) 0.57208(13) 0.0363(11) Uani 1 1 d . . . . .
N12 N 0.0793(3) 0.4789(5) 0.61328(14) 0.0503(15) Uani 1 1 d . . . . .
C43 C 0.2957(7) 1.2295(9) 0.3205(2) 0.087(3) Uani 1 1 d . . . . .
H43A H 0.349793 1.220479 0.322131 0.104 Uiso 1 1 calc R U . . .
H43B H 0.270994 1.209101 0.297167 0.104 Uiso 1 1 calc R U . . .
C44 C 0.2695(5) 1.1476(8) 0.3458(2) 0.066(2) Uani 1 1 d . . . . .
H44A H 0.226668 1.102180 0.334080 0.080 Uiso 1 1 calc R U . . .
H44B H 0.309818 1.093848 0.355330 0.080 Uiso 1 1 calc R U . . .
C45 C 0.2017(7) 1.3555(11) 0.3302(3) 0.110(4) Uani 1 1 d . . . . .
H45A H 0.170128 1.329323 0.308748 0.132 Uiso 1 1 calc R U . . .
H45B H 0.190140 1.437198 0.333370 0.132 Uiso 1 1 calc R U . . .
C46 C 0.1829(4) 1.2874(9) 0.3590(2) 0.078(3) Uani 1 1 d . . . . .
H46A H 0.170516 1.339599 0.376518 0.093 Uiso 1 1 calc R U . . .
H46B H 0.139438 1.237961 0.350710 0.093 Uiso 1 1 calc R U . . .
C47 C 0.3224(5) 1.3775(9) 0.3595(2) 0.079(3) Uani 1 1 d . . . . .
H47A H 0.308428 1.456080 0.365177 0.094 Uiso 1 1 calc R U . . .
H47B H 0.375501 1.378350 0.358106 0.094 Uiso 1 1 calc R U . . .
C48 C 0.3108(4) 1.2958(7) 0.38764(18) 0.0551(19) Uani 1 1 d . . . . .
H48A H 0.356522 1.251172 0.395784 0.066 Uiso 1 1 calc R U . . .
H48B H 0.298865 1.339681 0.406990 0.066 Uiso 1 1 calc R U . . .
C49 C 0.2357(5) 1.1426(8) 0.4035(2) 0.071(2) Uani 1 1 d . . . . .
H49A H 0.284562 1.116104 0.415871 0.085 Uiso 1 1 calc R U . . .
H49B H 0.213951 1.191569 0.419146 0.085 Uiso 1 1 calc R U . . .
C50 C 0.1876(4) 1.0412(7) 0.39484(19) 0.0560(19) Uani 1 1 d . . . . .
H50A H 0.214795 0.981082 0.384894 0.067 Uiso 1 1 calc R U . . .
H50B H 0.143429 1.062728 0.377715 0.067 Uiso 1 1 calc R U . . .
C51 C 0.1631(5) 0.9942(7) 0.4265(2) 0.062(2) Uani 1 1 d . . . . .
H51A H 0.204263 1.004411 0.446150 0.074 Uiso 1 1 calc R U . . .
H51B H 0.120887 1.040804 0.430850 0.074 Uiso 1 1 calc R U . . .
C52 C 0.1405(4) 0.8708(7) 0.42477(17) 0.0514(18) Uani 1 1 d . . . . .
H52A H 0.181907 0.823938 0.419764 0.062 Uiso 1 1 calc R U . . .
H52B H 0.097864 0.860657 0.405779 0.062 Uiso 1 1 calc R U . . .
C53 C 0.1191(4) 0.8266(7) 0.45734(17) 0.0507(17) Uani 1 1 d . . . . .
H53A H 0.120681 0.741722 0.457358 0.061 Uiso 1 1 calc R U . . .
H53B H 0.155914 0.853876 0.477045 0.061 Uiso 1 1 calc R U . . .
C54 C 0.0423(4) 0.8654(6) 0.46134(16) 0.0465(16) Uani 1 1 d . . . . .
H54A H 0.004987 0.817060 0.446734 0.056 Uiso 1 1 calc R U . . .
H54B H 0.034754 0.945397 0.453141 0.056 Uiso 1 1 calc R U . . .
C55 C 0.0290(4) 0.8598(6) 0.49758(16) 0.0442(16) Uani 1 1 d . . . . .
H55A H -0.023506 0.878833 0.497355 0.053 Uiso 1 1 calc R U . . .
H55B H 0.059774 0.919138 0.511224 0.053 Uiso 1 1 calc R U . . .
C56 C 0.0463(4) 0.7437(6) 0.51511(15) 0.0398(14) Uani 1 1 d . . . . .
H56A H 0.018834 0.681879 0.501138 0.048 Uiso 1 1 calc R U . . .
H56B H 0.099927 0.727035 0.518260 0.048 Uiso 1 1 calc R U . . .
C57 C 0.0229(3) 0.7500(6) 0.54907(16) 0.0388(14) Uani 1 1 d . . . . .
H57A H -0.031611 0.758305 0.545133 0.047 Uiso 1 1 calc R U . . .
H57B H 0.044723 0.819927 0.560964 0.047 Uiso 1 1 calc R U . . .
C58 C 0.1281(3) 0.6420(6) 0.58465(17) 0.0436(16) Uani 1 1 d . . . . .
H58A H 0.144973 0.708696 0.599347 0.052 Uiso 1 1 calc R U . . .
H58B H 0.153857 0.643396 0.565166 0.052 Uiso 1 1 calc R U . . .
C59 C 0.1462(4) 0.5308(7) 0.60469(19) 0.0541(18) Uani 1 1 d . . . . .
H59A H 0.169268 0.475851 0.591074 0.065 Uiso 1 1 calc R U . . .
H59B H 0.182250 0.546987 0.625828 0.065 Uiso 1 1 calc R U . . .
C60 C 0.0197(4) 0.5364(6) 0.55467(16) 0.0426(15) Uani 1 1 d . . . . .
H60A H 0.048711 0.519891 0.536885 0.051 Uiso 1 1 calc R U . . .
H60B H -0.033279 0.541461 0.543797 0.051 Uiso 1 1 calc R U . . .
C61 C 0.0312(4) 0.4406(6) 0.58144(18) 0.0488(17) Uani 1 1 d . . . . .
H61A H -0.017476 0.416847 0.586191 0.059 Uiso 1 1 calc R U . . .
H61B H 0.053832 0.373348 0.572414 0.059 Uiso 1 1 calc R U . . .
C62 C 0.0084(4) 0.6601(6) 0.60255(16) 0.0429(15) Uani 1 1 d . . . . .
H62A H -0.045871 0.650804 0.595576 0.051 Uiso 1 1 calc R U . . .
H62B H 0.018484 0.737191 0.612720 0.051 Uiso 1 1 calc R U . . .
C63 C 0.0401(4) 0.5666(7) 0.62882(18) 0.0537(19) Uani 1 1 d . . . . .
H63A H 0.074504 0.602342 0.648012 0.064 Uiso 1 1 calc R U . . .
H63B H -0.000825 0.530717 0.637859 0.064 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 2.5213(12) . ?
Br2 Mn1 2.5053(11) . ?
Br3 Mn1 2.4804(12) . ?
Br4 Mn1 2.4911(12) . ?
Br5 Mn2 2.5057(13) . ?
Br6 Mn2 2.5007(13) . ?
Br7 Mn2 2.5289(13) . ?
Br8 Mn2 2.4993(12) . ?
Br9 Mn3 2.4835(13) . ?
Br10 Mn3 2.4874(13) . ?
Br11 Mn3 2.5271(14) . ?
Br12 Mn3 2.4993(14) . ?
N1 C1 1.460(9) . ?
N1 C3 1.467(9) . ?
N1 C5 1.450(9) . ?
N2 C2 1.509(7) . ?
N2 C4 1.503(7) . ?
N2 C6 1.502(8) . ?
N2 C7 1.502(8) . ?
N3 C15 1.510(7) . ?
N3 C16 1.508(8) . ?
N3 C18 1.512(8) . ?
N3 C20 1.511(8) . ?
N4 C17 1.471(9) . ?
N4 C19 1.465(10) . ?
N4 C21 1.450(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.528(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.540(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.550(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.527(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.512(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.519(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.520(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.539(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.515(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.541(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.508(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.537(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.529(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.542(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
N5 C22 1.451(11) . ?
N5 C24 1.486(10) . ?
N5 C26 1.449(11) . ?
N6 C23 1.510(9) . ?
N6 C25 1.506(9) . ?
N6 C27 1.515(8) . ?
N6 C28 1.506(8) . ?
N7 C36 1.505(8) . ?
N7 C37 1.509(8) . ?
N7 C39 1.512(7) . ?
N7 C41 1.521(8) . ?
N8 C38 1.481(9) . ?
N8 C40 1.437(10) . ?
N8 C42 1.463(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.540(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.537(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.534(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.515(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.521(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.488(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.522(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.516(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.516(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.499(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.512(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.538(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.542(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.532(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
N9 C43 1.425(14) . ?
N9 C45 1.467(15) . ?
N9 C47 1.431(11) . ?
N10 C44 1.487(10) . ?
N10 C46 1.482(11) . ?
N10 C48 1.509(9) . ?
N10 C49 1.526(10) . ?
N11 C57 1.513(8) . ?
N11 C58 1.519(8) . ?
N11 C60 1.507(8) . ?
N11 C62 1.512(8) . ?
N12 C59 1.471(10) . ?
N12 C61 1.477(9) . ?
N12 C63 1.460(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.538(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.497(15) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.525(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.477(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.531(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.496(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.527(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.521(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.523(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.532(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.508(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.529(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.537(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.551(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 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
Br2 Mn1 Br1 109.69(4) . . ?
Br3 Mn1 Br1 104.51(4) . . ?
Br3 Mn1 Br2 117.41(5) . . ?
Br3 Mn1 Br4 105.52(4) . . ?
Br4 Mn1 Br1 114.51(5) . . ?
Br4 Mn1 Br2 105.48(4) . . ?
Br5 Mn2 Br7 113.59(4) . . ?
Br6 Mn2 Br5 109.58(5) . . ?
Br6 Mn2 Br7 103.86(5) . . ?
Br8 Mn2 Br5 109.21(5) . . ?
Br8 Mn2 Br6 113.13(4) . . ?
Br8 Mn2 Br7 107.46(5) . . ?
Br9 Mn3 Br10 106.24(5) . . ?
Br9 Mn3 Br11 108.63(4) . . ?
Br9 Mn3 Br12 112.73(6) . . ?
Br10 Mn3 Br11 110.27(6) . . ?
Br10 Mn3 Br12 109.91(4) . . ?
Br12 Mn3 Br11 109.03(5) . . ?
C1 N1 C3 107.9(6) . . ?
C5 N1 C1 110.2(6) . . ?
C5 N1 C3 107.6(6) . . ?
C4 N2 C2 107.6(5) . . ?
C6 N2 C2 108.8(5) . . ?
C6 N2 C4 109.6(5) . . ?
C7 N2 C2 107.5(5) . . ?
C7 N2 C4 111.7(5) . . ?
C7 N2 C6 111.7(5) . . ?
C15 N3 C18 108.4(5) . . ?
C15 N3 C20 112.2(5) . . ?
C16 N3 C15 111.3(5) . . ?
C16 N3 C18 107.7(5) . . ?
C16 N3 C20 108.2(5) . . ?
C20 N3 C18 109.0(5) . . ?
C19 N4 C17 108.1(6) . . ?
C21 N4 C17 109.0(6) . . ?
C21 N4 C19 108.6(6) . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 111.3(5) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N2 C2 C1 108.9(5) . . ?
N2 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N1 C3 C4 111.5(5) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N2 C4 C3 108.3(5) . . ?
N2 C4 H4A 110.0 . . ?
N2 C4 H4B 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
N1 C5 C6 111.8(6) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N2 C6 C5 107.6(5) . . ?
N2 C6 H6A 110.2 . . ?
N2 C6 H6B 110.2 . . ?
C5 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
N2 C7 H7A 108.2 . . ?
N2 C7 H7B 108.2 . . ?
N2 C7 C8 116.5(5) . . ?
H7A C7 H7B 107.3 . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 C7 108.5(5) . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C8 C9 C10 114.6(6) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C11 111.7(6) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C10 C11 C12 114.3(7) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 112.0(6) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C12 C13 C14 113.6(6) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 C13 108.9(5) . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
N3 C15 H15A 108.3 . . ?
N3 C15 H15B 108.3 . . ?
C14 C15 N3 116.1(5) . . ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
N3 C16 H16A 109.9 . . ?
N3 C16 H16B 109.9 . . ?
N3 C16 C17 108.7(5) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
N4 C17 C16 110.8(5) . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N3 C18 H18A 109.9 . . ?
N3 C18 H18B 109.9 . . ?
N3 C18 C19 109.0(5) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
N4 C19 C18 110.9(6) . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
N3 C20 H20A 110.2 . . ?
N3 C20 H20B 110.2 . . ?
N3 C20 C21 107.4(5) . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 H20A 110.2 . . ?
C21 C20 H20B 110.2 . . ?
N4 C21 C20 112.1(6) . . ?
N4 C21 H21A 109.2 . . ?
N4 C21 H21B 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C22 N5 C24 107.4(7) . . ?
C26 N5 C22 108.1(7) . . ?
C26 N5 C24 108.6(6) . . ?
C23 N6 C27 108.1(5) . . ?
C25 N6 C23 107.8(5) . . ?
C25 N6 C27 109.1(5) . . ?
C25 N6 C28 112.9(5) . . ?
C28 N6 C23 107.4(5) . . ?
C28 N6 C27 111.4(5) . . ?
C36 N7 C37 112.5(5) . . ?
C36 N7 C39 111.6(5) . . ?
C36 N7 C41 107.8(5) . . ?
C37 N7 C39 108.7(5) . . ?
C37 N7 C41 108.3(5) . . ?
C39 N7 C41 107.7(5) . . ?
C40 N8 C38 108.5(6) . . ?
C40 N8 C42 108.7(6) . . ?
C42 N8 C38 108.3(6) . . ?
N5 C22 H22A 109.3 . . ?
N5 C22 H22B 109.3 . . ?
N5 C22 C23 111.6(6) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
N6 C23 C22 108.4(6) . . ?
N6 C23 H23A 110.0 . . ?
N6 C23 H23B 110.0 . . ?
C22 C23 H23A 110.0 . . ?
C22 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
N5 C24 H24A 109.4 . . ?
N5 C24 H24B 109.4 . . ?
N5 C24 C25 111.0(6) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
N6 C25 C24 108.5(6) . . ?
N6 C25 H25A 110.0 . . ?
N6 C25 H25B 110.0 . . ?
C24 C25 H25A 110.0 . . ?
C24 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
N5 C26 H26A 109.0 . . ?
N5 C26 H26B 109.0 . . ?
N5 C26 C27 112.9(6) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
N6 C27 C26 107.2(6) . . ?
N6 C27 H27A 110.3 . . ?
N6 C27 H27B 110.3 . . ?
C26 C27 H27A 110.3 . . ?
C26 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
N6 C28 H28A 108.4 . . ?
N6 C28 H28B 108.4 . . ?
N6 C28 C29 115.3(6) . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C28 C29 C30 110.3(6) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 C29 113.0(7) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C30 C31 C32 112.9(7) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 C31 112.9(7) . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C32 C33 H33A 108.6 . . ?
C32 C33 H33B 108.6 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 C32 114.8(7) . . ?
C34 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 C33 112.1(7) . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C34 C35 H35A 108.2 . . ?
C34 C35 H35B 108.2 . . ?
C34 C35 C36 116.2(6) . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
N7 C36 C35 115.3(6) . . ?
N7 C36 H36A 108.5 . . ?
N7 C36 H36B 108.5 . . ?
C35 C36 H36A 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
N7 C37 H37A 110.1 . . ?
N7 C37 H37B 110.1 . . ?
N7 C37 C38 108.2(5) . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
N8 C38 C37 111.2(6) . . ?
N8 C38 H38A 109.4 . . ?
N8 C38 H38B 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
N7 C39 H39A 110.0 . . ?
N7 C39 H39B 110.0 . . ?
N7 C39 C40 108.3(6) . . ?
H39A C39 H39B 108.4 . . ?
C40 C39 H39A 110.0 . . ?
C40 C39 H39B 110.0 . . ?
N8 C40 C39 111.7(5) . . ?
N8 C40 H40A 109.3 . . ?
N8 C40 H40B 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
N7 C41 H41A 110.0 . . ?
N7 C41 H41B 110.0 . . ?
N7 C41 C42 108.2(5) . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
N8 C42 C41 111.5(6) . . ?
N8 C42 H42A 109.3 . . ?
N8 C42 H42B 109.3 . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C43 N9 C45 109.3(9) . . ?
C43 N9 C47 108.6(9) . . ?
C47 N9 C45 106.2(9) . . ?
C44 N10 C48 108.3(6) . . ?
C44 N10 C49 112.9(6) . . ?
C46 N10 C44 108.5(6) . . ?
C46 N10 C48 107.7(6) . . ?
C46 N10 C49 113.4(7) . . ?
C48 N10 C49 105.7(6) . . ?
C57 N11 C58 111.9(5) . . ?
C60 N11 C57 111.9(5) . . ?
C60 N11 C58 108.3(5) . . ?
C60 N11 C62 108.1(5) . . ?
C62 N11 C57 108.2(5) . . ?
C62 N11 C58 108.2(5) . . ?
C59 N12 C61 108.1(5) . . ?
C63 N12 C59 108.4(6) . . ?
C63 N12 C61 108.6(6) . . ?
N9 C43 H43A 109.3 . . ?
N9 C43 H43B 109.3 . . ?
N9 C43 C44 111.4(8) . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
N10 C44 C43 109.0(7) . . ?
N10 C44 H44A 109.9 . . ?
N10 C44 H44B 109.9 . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
N9 C45 H45A 108.9 . . ?
N9 C45 H45B 108.9 . . ?
N9 C45 C46 113.5(8) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
N10 C46 C45 108.3(8) . . ?
N10 C46 H46A 110.0 . . ?
N10 C46 H46B 110.0 . . ?
C45 C46 H46A 110.0 . . ?
C45 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
N9 C47 H47A 109.1 . . ?
N9 C47 H47B 109.1 . . ?
N9 C47 C48 112.3(7) . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
N10 C48 C47 108.4(6) . . ?
N10 C48 H48A 110.0 . . ?
N10 C48 H48B 110.0 . . ?
C47 C48 H48A 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
N10 C49 H49A 108.3 . . ?
N10 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
C50 C49 N10 115.9(7) . . ?
C50 C49 H49A 108.3 . . ?
C50 C49 H49B 108.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 C51 110.5(7) . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C50 C51 H51A 108.4 . . ?
C50 C51 H51B 108.4 . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 C50 115.4(7) . . ?
C52 C51 H51A 108.4 . . ?
C52 C51 H51B 108.4 . . ?
C51 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
C51 C52 C53 113.6(7) . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 C52 112.8(6) . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C53 C54 H54A 108.7 . . ?
C53 C54 H54B 108.7 . . ?
C53 C54 C55 114.3(5) . . ?
H54A C54 H54B 107.6 . . ?
C55 C54 H54A 108.7 . . ?
C55 C54 H54B 108.7 . . ?
C54 C55 H55A 108.6 . . ?
C54 C55 H55B 108.6 . . ?
C54 C55 C56 114.8(6) . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 H55A 108.6 . . ?
C56 C55 H55B 108.6 . . ?
C55 C56 H56A 110.2 . . ?
C55 C56 H56B 110.2 . . ?
H56A C56 H56B 108.5 . . ?
C57 C56 C55 107.6(5) . . ?
C57 C56 H56A 110.2 . . ?
C57 C56 H56B 110.2 . . ?
N11 C57 H57A 108.5 . . ?
N11 C57 H57B 108.5 . . ?
C56 C57 N11 115.1(5) . . ?
C56 C57 H57A 108.5 . . ?
C56 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
N11 C58 H58A 110.0 . . ?
N11 C58 H58B 110.0 . . ?
N11 C58 C59 108.5(5) . . ?
H58A C58 H58B 108.4 . . ?
C59 C58 H58A 110.0 . . ?
C59 C58 H58B 110.0 . . ?
N12 C59 C58 111.5(6) . . ?
N12 C59 H59A 109.3 . . ?
N12 C59 H59B 109.3 . . ?
C58 C59 H59A 109.3 . . ?
C58 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
N11 C60 H60A 110.0 . . ?
N11 C60 H60B 110.0 . . ?
N11 C60 C61 108.4(5) . . ?
H60A C60 H60B 108.4 . . ?
C61 C60 H60A 110.0 . . ?
C61 C60 H60B 110.0 . . ?
N12 C61 C60 111.4(6) . . ?
N12 C61 H61A 109.4 . . ?
N12 C61 H61B 109.4 . . ?
C60 C61 H61A 109.4 . . ?
C60 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
N11 C62 H62A 110.0 . . ?
N11 C62 H62B 110.0 . . ?
N11 C62 C63 108.5(5) . . ?
H62A C62 H62B 108.4 . . ?
C63 C62 H62A 110.0 . . ?
C63 C62 H62B 110.0 . . ?
N12 C63 C62 110.7(5) . . ?
N12 C63 H63A 109.5 . . ?
N12 C63 H63B 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?

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 -9.5(9) . . . . ?
N1 C3 C4 N2 -9.0(8) . . . . ?
N1 C5 C6 N2 -12.2(8) . . . . ?
N2 C7 C8 C9 179.1(5) . . . . ?
N3 C16 C17 N4 -12.8(9) . . . . ?
N3 C18 C19 N4 -13.2(8) . . . . ?
N3 C20 C21 N4 -14.4(8) . . . . ?
C1 N1 C3 C4 64.9(7) . . . . ?
C1 N1 C5 C6 -50.7(8) . . . . ?
C2 N2 C4 C3 -54.1(7) . . . . ?
C2 N2 C6 C5 65.3(7) . . . . ?
C2 N2 C7 C8 179.7(6) . . . . ?
C3 N1 C1 C2 -53.7(8) . . . . ?
C3 N1 C5 C6 66.7(8) . . . . ?
C4 N2 C2 C1 65.1(7) . . . . ?
C4 N2 C6 C5 -52.1(7) . . . . ?
C4 N2 C7 C8 -62.5(7) . . . . ?
C5 N1 C1 C2 63.5(8) . . . . ?
C5 N1 C3 C4 -54.1(8) . . . . ?
C6 N2 C2 C1 -53.5(7) . . . . ?
C6 N2 C4 C3 64.0(7) . . . . ?
C6 N2 C7 C8 60.5(7) . . . . ?
C7 N2 C2 C1 -174.5(6) . . . . ?
C7 N2 C4 C3 -171.8(5) . . . . ?
C7 N2 C6 C5 -176.3(5) . . . . ?
C7 C8 C9 C10 179.0(6) . . . . ?
C8 C9 C10 C11 -179.9(6) . . . . ?
C9 C10 C11 C12 -178.8(6) . . . . ?
C10 C11 C12 C13 67.1(9) . . . . ?
C11 C12 C13 C14 174.3(7) . . . . ?
C12 C13 C14 C15 -74.4(8) . . . . ?
C13 C14 C15 N3 -176.2(6) . . . . ?
C15 N3 C16 C17 -175.5(6) . . . . ?
C15 N3 C18 C19 -171.9(6) . . . . ?
C15 N3 C20 C21 -169.9(5) . . . . ?
C16 N3 C15 C14 68.5(8) . . . . ?
C16 N3 C18 C19 -51.4(7) . . . . ?
C16 N3 C20 C21 66.9(7) . . . . ?
C17 N4 C19 C18 67.2(7) . . . . ?
C17 N4 C21 C20 -50.0(8) . . . . ?
C18 N3 C15 C14 -173.3(6) . . . . ?
C18 N3 C16 C17 65.9(7) . . . . ?
C18 N3 C20 C21 -49.9(6) . . . . ?
C19 N4 C17 C16 -51.9(8) . . . . ?
C19 N4 C21 C20 67.5(8) . . . . ?
C20 N3 C15 C14 -53.0(7) . . . . ?
C20 N3 C16 C17 -51.8(7) . . . . ?
C20 N3 C18 C19 65.7(7) . . . . ?
C21 N4 C17 C16 65.9(8) . . . . ?
C21 N4 C19 C18 -50.8(8) . . . . ?
N5 C22 C23 N6 -14.1(9) . . . . ?
N5 C24 C25 N6 -14.9(9) . . . . ?
N5 C26 C27 N6 -14.4(9) . . . . ?
N6 C28 C29 C30 170.6(6) . . . . ?
N7 C37 C38 N8 -14.0(9) . . . . ?
N7 C39 C40 N8 -13.2(8) . . . . ?
N7 C41 C42 N8 -13.7(8) . . . . ?
C22 N5 C24 C25 68.0(8) . . . . ?
C22 N5 C26 C27 -50.0(8) . . . . ?
C23 N6 C25 C24 -50.2(7) . . . . ?
C23 N6 C27 C26 66.3(7) . . . . ?
C23 N6 C28 C29 -178.0(6) . . . . ?
C24 N5 C22 C23 -50.6(9) . . . . ?
C24 N5 C26 C27 66.3(8) . . . . ?
C25 N6 C23 C22 67.0(7) . . . . ?
C25 N6 C27 C26 -50.7(7) . . . . ?
C25 N6 C28 C29 -59.3(8) . . . . ?
C26 N5 C22 C23 66.5(8) . . . . ?
C26 N5 C24 C25 -48.7(9) . . . . ?
C27 N6 C23 C22 -50.8(8) . . . . ?
C27 N6 C25 C24 67.0(7) . . . . ?
C27 N6 C28 C29 63.9(8) . . . . ?
C28 N6 C23 C22 -171.1(6) . . . . ?
C28 N6 C25 C24 -168.6(6) . . . . ?
C28 N6 C27 C26 -176.0(6) . . . . ?
C28 C29 C30 C31 174.5(6) . . . . ?
C29 C30 C31 C32 173.4(7) . . . . ?
C30 C31 C32 C33 -175.1(7) . . . . ?
C31 C32 C33 C34 -72.3(10) . . . . ?
C32 C33 C34 C35 173.1(7) . . . . ?
C33 C34 C35 C36 170.6(7) . . . . ?
C34 C35 C36 N7 -103.9(8) . . . . ?
C36 N7 C37 C38 -174.3(6) . . . . ?
C36 N7 C39 C40 -169.3(5) . . . . ?
C36 N7 C41 C42 -173.5(6) . . . . ?
C37 N7 C36 C35 61.7(8) . . . . ?
C37 N7 C39 C40 66.0(6) . . . . ?
C37 N7 C41 C42 -51.4(7) . . . . ?
C38 N8 C40 C39 -50.8(7) . . . . ?
C38 N8 C42 C41 66.7(8) . . . . ?
C39 N7 C36 C35 -60.8(8) . . . . ?
C39 N7 C37 C38 -50.1(7) . . . . ?
C39 N7 C41 C42 65.9(7) . . . . ?
C40 N8 C38 C37 67.3(8) . . . . ?
C40 N8 C42 C41 -51.0(8) . . . . ?
C41 N7 C36 C35 -178.9(6) . . . . ?
C41 N7 C37 C38 66.7(7) . . . . ?
C41 N7 C39 C40 -51.1(7) . . . . ?
C42 N8 C38 C37 -50.5(8) . . . . ?
C42 N8 C40 C39 66.8(7) . . . . ?
N9 C43 C44 N10 -10.5(12) . . . . ?
N9 C45 C46 N10 -7.6(13) . . . . ?
N9 C47 C48 N10 -8.9(12) . . . . ?
N10 C49 C50 C51 -164.8(7) . . . . ?
N11 C58 C59 N12 -14.5(8) . . . . ?
N11 C60 C61 N12 -14.3(8) . . . . ?
N11 C62 C63 N12 -14.8(8) . . . . ?
C43 N9 C45 C46 62.0(12) . . . . ?
C43 N9 C47 C48 -54.1(11) . . . . ?
C44 N10 C46 C45 -54.0(10) . . . . ?
C44 N10 C48 C47 62.6(9) . . . . ?
C44 N10 C49 C50 -49.3(10) . . . . ?
C45 N9 C43 C44 -50.0(11) . . . . ?
C45 N9 C47 C48 63.4(11) . . . . ?
C46 N10 C44 C43 64.8(9) . . . . ?
C46 N10 C48 C47 -54.6(9) . . . . ?
C46 N10 C49 C50 74.7(10) . . . . ?
C47 N9 C43 C44 65.4(11) . . . . ?
C47 N9 C45 C46 -54.9(13) . . . . ?
C48 N10 C44 C43 -51.9(9) . . . . ?
C48 N10 C46 C45 63.1(9) . . . . ?
C48 N10 C49 C50 -167.5(8) . . . . ?
C49 N10 C44 C43 -168.5(8) . . . . ?
C49 N10 C46 C45 179.7(8) . . . . ?
C49 N10 C48 C47 -176.2(7) . . . . ?
C49 C50 C51 C52 -157.0(8) . . . . ?
C50 C51 C52 C53 178.0(7) . . . . ?
C51 C52 C53 C54 76.9(8) . . . . ?
C52 C53 C54 C55 -160.0(6) . . . . ?
C53 C54 C55 C56 -52.5(8) . . . . ?
C54 C55 C56 C57 -174.5(6) . . . . ?
C55 C56 C57 N11 -172.4(5) . . . . ?
C57 N11 C58 C59 -174.5(6) . . . . ?
C57 N11 C60 C61 -169.6(5) . . . . ?
C57 N11 C62 C63 -171.3(5) . . . . ?
C58 N11 C57 C56 68.7(7) . . . . ?
C58 N11 C60 C61 66.5(6) . . . . ?
C58 N11 C62 C63 -49.9(7) . . . . ?
C59 N12 C61 C60 -50.1(8) . . . . ?
C59 N12 C63 C62 67.5(7) . . . . ?
C60 N11 C57 C56 -53.1(7) . . . . ?
C60 N11 C58 C59 -50.6(7) . . . . ?
C60 N11 C62 C63 67.2(7) . . . . ?
C61 N12 C59 C58 66.9(8) . . . . ?
C61 N12 C63 C62 -49.7(8) . . . . ?
C62 N11 C57 C56 -172.2(5) . . . . ?
C62 N11 C58 C59 66.4(7) . . . . ?
C62 N11 C60 C61 -50.5(7) . . . . ?
C63 N12 C59 C58 -50.6(8) . . . . ?
C63 N12 C61 C60 67.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.489
_oxdiff_exptl_absorpt_empirical_full_min 0.507
