# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1910341'
loop_
_audit_author_name
_audit_author_address
'liaokuo gong'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H40 Br4 Mn N2'
_chemical_formula_weight         659.10

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'
N N 0.0311 0.0180 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   17.0484(3)
_cell_length_b                   10.30830(10)
_cell_length_c                   29.8192(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.0370(10)
_cell_angle_gamma                90
_cell_volume                     5160.22(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8612
_cell_measurement_theta_min      3.6320
_cell_measurement_theta_max      65.2490

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             2616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    11.440
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.00649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_reflns_number            21648
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.638
_diffrn_reflns_theta_max         65.223
_diffrn_reflns_theta_full        65.223
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             8682
_reflns_number_gt                7250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+2.4000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8682
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.39071(4) 0.51315(7) 0.12396(2) 0.01496(18) Uani 1 1 d . . . . .
Br1 Br 0.27226(3) 0.55790(5) 0.16012(2) 0.02359(14) Uani 1 1 d . . . . .
Br2 Br 0.38505(3) 0.66964(5) 0.05930(2) 0.01925(13) Uani 1 1 d . . . . .
Br3 Br 0.40141(3) 0.28446(5) 0.09669(2) 0.02423(14) Uani 1 1 d . . . . .
Br4 Br 0.51691(3) 0.56094(5) 0.17959(2) 0.01965(13) Uani 1 1 d . . . . .
Mn2 Mn 0.11973(4) 0.48134(7) 0.37708(2) 0.01625(18) Uani 1 1 d . . . . .
Br5 Br 0.22353(3) 0.40375(5) 0.33339(2) 0.02287(14) Uani 1 1 d . . . . .
Br6 Br 0.13310(3) 0.71732(5) 0.39766(2) 0.03113(15) Uani 1 1 d . . . . .
Br7 Br 0.11744(3) 0.34434(5) 0.44678(2) 0.01891(13) Uani 1 1 d . . . . .
Br8 Br -0.01194(3) 0.43902(5) 0.32523(2) 0.02096(13) Uani 1 1 d . . . . .
N1 N 0.4537(2) 0.5368(4) 0.30543(12) 0.0149(8) Uani 1 1 d . . . . .
C1 C 0.5432(3) 0.5307(5) 0.30819(16) 0.0218(11) Uani 1 1 d . . . . .
H1A H 0.567850 0.616328 0.316352 0.026 Uiso 1 1 calc R U . . .
H1B H 0.556986 0.502269 0.278826 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5706(3) 0.4310(5) 0.34563(17) 0.0269(12) Uani 1 1 d . . . . .
H2A H 0.622054 0.457273 0.364154 0.032 Uiso 1 1 calc R U . . .
H2B H 0.577046 0.344573 0.332240 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5045(3) 0.4273(5) 0.37519(16) 0.0252(12) Uani 1 1 d . . . . .
H3A H 0.479692 0.340300 0.374181 0.030 Uiso 1 1 calc R U . . .
H3B H 0.526479 0.449091 0.407258 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4438(3) 0.5288(5) 0.35436(15) 0.0187(10) Uani 1 1 d . . . . .
H4A H 0.389072 0.501580 0.356855 0.022 Uiso 1 1 calc R U . . .
H4B H 0.454984 0.613691 0.369702 0.022 Uiso 1 1 calc R U . . .
C5 C 0.4151(3) 0.4227(4) 0.27915(15) 0.0191(10) Uani 1 1 d . . . . .
H5A H 0.442916 0.343052 0.290613 0.029 Uiso 1 1 calc R U . . .
H5B H 0.417903 0.433427 0.246819 0.029 Uiso 1 1 calc R U . . .
H5C H 0.359181 0.417235 0.282872 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4218(3) 0.6626(4) 0.28323(15) 0.0174(10) Uani 1 1 d . . . . .
H6A H 0.451226 0.735658 0.299910 0.021 Uiso 1 1 calc R U . . .
H6B H 0.432489 0.664332 0.251656 0.021 Uiso 1 1 calc R U . . .
C7 C 0.3337(3) 0.6833(5) 0.28191(16) 0.0227(11) Uani 1 1 d . . . . .
H7A H 0.322711 0.687849 0.313397 0.027 Uiso 1 1 calc R U . . .
H7B H 0.303660 0.608996 0.266443 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3061(3) 0.8077(5) 0.25684(17) 0.0258(12) Uani 1 1 d . . . . .
H8A H 0.337303 0.881637 0.271809 0.031 Uiso 1 1 calc R U . . .
H8B H 0.315813 0.802122 0.225128 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2184(3) 0.8316(5) 0.25643(19) 0.0345(14) Uani 1 1 d . . . . .
H9A H 0.186982 0.765531 0.237632 0.052 Uiso 1 1 calc R U . . .
H9B H 0.203924 0.917760 0.243785 0.052 Uiso 1 1 calc R U . . .
H9C H 0.207618 0.826844 0.287605 0.052 Uiso 1 1 calc R U . . .
N2 N 0.6504(2) 0.5787(4) 0.05930(13) 0.0183(9) Uani 1 1 d . . . . .
C10 C 0.6766(3) 0.6007(5) 0.10939(15) 0.0217(11) Uani 1 1 d . . . . .
H10C H 0.634275 0.644488 0.122651 0.026 Uiso 1 1 calc R U . . .
H10D H 0.725464 0.654387 0.115269 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6926(3) 0.4649(5) 0.12931(18) 0.0306(13) Uani 1 1 d . . . . .
H11C H 0.680962 0.460958 0.160670 0.037 Uiso 1 1 calc R U . . .
H11D H 0.748849 0.439883 0.129991 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6366(3) 0.3759(5) 0.09757(19) 0.0353(14) Uani 1 1 d . . . . .
H12C H 0.666982 0.305134 0.086038 0.042 Uiso 1 1 calc R U . . .
H12D H 0.596446 0.337102 0.113819 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5964(3) 0.4612(5) 0.05835(18) 0.0264(12) Uani 1 1 d . . . . .
H13C H 0.591889 0.414762 0.028951 0.032 Uiso 1 1 calc R U . . .
H13D H 0.542477 0.487341 0.062937 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7201(3) 0.5460(5) 0.03710(16) 0.0238(11) Uani 1 1 d . . . . .
H14D H 0.746125 0.467541 0.051073 0.036 Uiso 1 1 calc R U . . .
H14E H 0.758103 0.618172 0.041164 0.036 Uiso 1 1 calc R U . . .
H14F H 0.701717 0.530924 0.004516 0.036 Uiso 1 1 calc R U . . .
C15 C 0.6048(3) 0.6915(5) 0.03571(15) 0.0209(11) Uani 1 1 d . . . . .
H15C H 0.554550 0.701594 0.047730 0.025 Uiso 1 1 calc R U . . .
H15D H 0.590632 0.671776 0.002801 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6500(3) 0.8187(4) 0.04152(16) 0.0222(11) Uani 1 1 d . . . . .
H16C H 0.698824 0.811292 0.027966 0.027 Uiso 1 1 calc R U . . .
H16D H 0.666162 0.837792 0.074367 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5985(3) 0.9297(5) 0.01859(17) 0.0290(12) Uani 1 1 d . . . . .
H17C H 0.590402 0.918262 -0.014864 0.035 Uiso 1 1 calc R U . . .
H17D H 0.545686 0.926840 0.028023 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6368(4) 1.0612(5) 0.03103(19) 0.0389(15) Uani 1 1 d . . . . .
H18D H 0.688469 1.065308 0.020893 0.058 Uiso 1 1 calc R U . . .
H18E H 0.644664 1.073047 0.064119 0.058 Uiso 1 1 calc R U . . .
H18F H 0.602066 1.129973 0.016081 0.058 Uiso 1 1 calc R U . . .
N3 N 0.1701(2) 0.5623(4) 0.57031(13) 0.0178(9) Uani 1 1 d . . . . .
C19 C 0.0897(3) 0.4965(4) 0.56210(17) 0.0211(11) Uani 1 1 d . . . . .
H19A H 0.067396 0.493643 0.529169 0.025 Uiso 1 1 calc R U . . .
H19B H 0.051874 0.542671 0.578160 0.025 Uiso 1 1 calc R U . . .
C20 C 0.1060(3) 0.3604(5) 0.58108(18) 0.0284(12) Uani 1 1 d . . . . .
H20A H 0.069439 0.296908 0.563359 0.034 Uiso 1 1 calc R U . . .
H20B H 0.099137 0.356492 0.613355 0.034 Uiso 1 1 calc R U . . .
C21 C 0.1929(3) 0.3321(5) 0.57663(18) 0.0292(12) Uani 1 1 d . . . . .
H21A H 0.224535 0.308590 0.606594 0.035 Uiso 1 1 calc R U . . .
H21B H 0.195423 0.259562 0.555168 0.035 Uiso 1 1 calc R U . . .
C22 C 0.2244(3) 0.4554(5) 0.55889(17) 0.0257(12) Uani 1 1 d . . . . .
H22A H 0.222633 0.449994 0.525577 0.031 Uiso 1 1 calc R U . . .
H22B H 0.280093 0.471373 0.573889 0.031 Uiso 1 1 calc R U . . .
C23 C 0.1948(3) 0.5993(5) 0.61939(15) 0.0242(11) Uani 1 1 d . . . . .
H23A H 0.242662 0.653563 0.622786 0.036 Uiso 1 1 calc R U . . .
H23B H 0.206166 0.520796 0.637900 0.036 Uiso 1 1 calc R U . . .
H23C H 0.151643 0.647864 0.629548 0.036 Uiso 1 1 calc R U . . .
C24 C 0.1730(3) 0.6776(5) 0.53986(16) 0.0230(11) Uani 1 1 d . . . . .
H24A H 0.154079 0.650768 0.507929 0.028 Uiso 1 1 calc R U . . .
H24B H 0.229138 0.705733 0.542342 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1235(3) 0.7923(5) 0.55067(16) 0.0232(11) Uani 1 1 d . . . . .
H25A H 0.142900 0.822189 0.582206 0.028 Uiso 1 1 calc R U . . .
H25B H 0.067149 0.765759 0.548310 0.028 Uiso 1 1 calc R U . . .
C26 C 0.1299(3) 0.9026(5) 0.51731(18) 0.0344(14) Uani 1 1 d . . . . .
H26A H 0.186454 0.914967 0.514662 0.041 Uiso 1 1 calc R U . . .
H26B H 0.100265 0.878553 0.486869 0.041 Uiso 1 1 calc R U . . .
C27 C 0.0969(4) 1.0290(5) 0.53225(19) 0.0443(16) Uani 1 1 d . . . . .
H27A H 0.041983 1.015692 0.536929 0.067 Uiso 1 1 calc R U . . .
H27B H 0.097752 1.095015 0.508684 0.067 Uiso 1 1 calc R U . . .
H27C H 0.129668 1.058058 0.560795 0.067 Uiso 1 1 calc R U . . .
N4 N 0.0352(2) 0.4561(4) 0.19327(13) 0.0171(9) Uani 1 1 d . . . . .
C28 C -0.0517(3) 0.4655(5) 0.19546(17) 0.0232(11) Uani 1 1 d . . . . .
H28A H -0.059752 0.489004 0.226529 0.028 Uiso 1 1 calc R U . . .
H28B H -0.079038 0.382240 0.186682 0.028 Uiso 1 1 calc R U . . .
C29 C -0.0828(3) 0.5720(5) 0.16157(17) 0.0265(12) Uani 1 1 d . . . . .
H29A H -0.081673 0.657097 0.177033 0.032 Uiso 1 1 calc R U . . .
H29B H -0.138215 0.553290 0.146632 0.032 Uiso 1 1 calc R U . . .
C30 C -0.0260(3) 0.5719(5) 0.12614(17) 0.0308(13) Uani 1 1 d . . . . .
H30A H -0.055232 0.549069 0.095491 0.037 Uiso 1 1 calc R U . . .
H30B H -0.001023 0.658124 0.124637 0.037 Uiso 1 1 calc R U . . .
C31 C 0.0368(3) 0.4694(5) 0.14323(15) 0.0206(11) Uani 1 1 d . . . . .
H31A H 0.023527 0.385797 0.127343 0.025 Uiso 1 1 calc R U . . .
H31B H 0.090079 0.497613 0.138160 0.025 Uiso 1 1 calc R U . . .
C32 C 0.0797(3) 0.5672(5) 0.21914(16) 0.0217(11) Uani 1 1 d . . . . .
H32A H 0.133582 0.572066 0.211954 0.033 Uiso 1 1 calc R U . . .
H32B H 0.082969 0.553138 0.251916 0.033 Uiso 1 1 calc R U . . .
H32C H 0.051480 0.648626 0.210355 0.033 Uiso 1 1 calc R U . . .
C33 C 0.0704(3) 0.3289(4) 0.21239(16) 0.0199(11) Uani 1 1 d . . . . .
H33A H 0.039073 0.256950 0.196145 0.024 Uiso 1 1 calc R U . . .
H33B H 0.065146 0.323427 0.244869 0.024 Uiso 1 1 calc R U . . .
C34 C 0.1575(3) 0.3100(5) 0.20871(17) 0.0226(11) Uani 1 1 d . . . . .
H34A H 0.163897 0.321587 0.176586 0.027 Uiso 1 1 calc R U . . .
H34B H 0.189892 0.377232 0.227102 0.027 Uiso 1 1 calc R U . . .
C35 C 0.1879(3) 0.1777(4) 0.22487(17) 0.0243(11) Uani 1 1 d . . . . .
H35A H 0.156009 0.110220 0.206363 0.029 Uiso 1 1 calc R U . . .
H35B H 0.181600 0.165740 0.256986 0.029 Uiso 1 1 calc R U . . .
C36 C 0.2754(3) 0.1620(5) 0.22100(19) 0.0326(13) Uani 1 1 d . . . . .
H36A H 0.282428 0.181351 0.189772 0.049 Uiso 1 1 calc R U . . .
H36B H 0.292228 0.072572 0.228640 0.049 Uiso 1 1 calc R U . . .
H36C H 0.307783 0.221808 0.242107 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Br1 2.4925(9) . ?
Mn1 Br2 2.5028(8) . ?
Mn1 Br3 2.5107(9) . ?
Mn1 Br4 2.5257(9) . ?
Mn2 Br5 2.5045(9) . ?
Mn2 Br6 2.5093(9) . ?
Mn2 Br7 2.5188(8) . ?
Mn2 Br8 2.5318(9) . ?
N1 C4 1.500(5) . ?
N1 C5 1.500(5) . ?
N1 C6 1.513(5) . ?
N1 C1 1.514(6) . ?
C1 C2 1.530(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.547(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.525(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.510(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.517(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.512(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N2 C14 1.495(6) . ?
N2 C10 1.500(6) . ?
N2 C15 1.504(6) . ?
N2 C13 1.519(6) . ?
C10 C11 1.526(6) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C11 C12 1.527(7) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C12 C13 1.527(7) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 C16 1.516(6) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C16 C17 1.528(6) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C17 C18 1.522(7) . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
N3 C23 1.500(6) . ?
N3 C24 1.502(6) . ?
N3 C19 1.509(6) . ?
N3 C22 1.516(6) . ?
C19 C20 1.520(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.538(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.512(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.520(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.526(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.517(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N4 C28 1.498(6) . ?
N4 C31 1.503(5) . ?
N4 C32 1.509(6) . ?
N4 C33 1.512(5) . ?
C28 C29 1.523(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.553(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.527(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.520(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.508(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.524(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Mn1 Br2 106.77(3) . . ?
Br1 Mn1 Br3 115.08(3) . . ?
Br2 Mn1 Br3 110.55(3) . . ?
Br1 Mn1 Br4 109.96(3) . . ?
Br2 Mn1 Br4 107.12(3) . . ?
Br3 Mn1 Br4 107.11(3) . . ?
Br5 Mn2 Br6 113.24(3) . . ?
Br5 Mn2 Br7 111.35(3) . . ?
Br6 Mn2 Br7 110.83(3) . . ?
Br5 Mn2 Br8 105.01(3) . . ?
Br6 Mn2 Br8 110.46(3) . . ?
Br7 Mn2 Br8 105.53(3) . . ?
C4 N1 C5 110.6(3) . . ?
C4 N1 C6 112.3(3) . . ?
C5 N1 C6 110.6(3) . . ?
C4 N1 C1 103.1(3) . . ?
C5 N1 C1 110.0(3) . . ?
C6 N1 C1 110.0(3) . . ?
N1 C1 C2 104.2(4) . . ?
N1 C1 H1A 110.9 . . ?
C2 C1 H1A 110.9 . . ?
N1 C1 H1B 110.9 . . ?
C2 C1 H1B 110.9 . . ?
H1A C1 H1B 108.9 . . ?
C1 C2 C3 105.8(4) . . ?
C1 C2 H2A 110.6 . . ?
C3 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
C3 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
C4 C3 C2 105.1(4) . . ?
C4 C3 H3A 110.7 . . ?
C2 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
N1 C4 C3 104.5(4) . . ?
N1 C4 H4A 110.8 . . ?
C3 C4 H4A 110.8 . . ?
N1 C4 H4B 110.8 . . ?
C3 C4 H4B 110.8 . . ?
H4A C4 H4B 108.9 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 114.4(4) . . ?
C7 C6 H6A 108.7 . . ?
N1 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
N1 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 C8 110.8(4) . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C7 111.3(4) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 N2 C10 110.7(4) . . ?
C14 N2 C15 110.7(4) . . ?
C10 N2 C15 112.9(4) . . ?
C14 N2 C13 109.8(4) . . ?
C10 N2 C13 102.3(4) . . ?
C15 N2 C13 110.2(4) . . ?
N2 C10 C11 104.5(4) . . ?
N2 C10 H10C 110.8 . . ?
C11 C10 H10C 110.8 . . ?
N2 C10 H10D 110.8 . . ?
C11 C10 H10D 110.8 . . ?
H10C C10 H10D 108.9 . . ?
C10 C11 C12 105.1(4) . . ?
C10 C11 H11C 110.7 . . ?
C12 C11 H11C 110.7 . . ?
C10 C11 H11D 110.7 . . ?
C12 C11 H11D 110.7 . . ?
H11C C11 H11D 108.8 . . ?
C13 C12 C11 106.1(4) . . ?
C13 C12 H12C 110.5 . . ?
C11 C12 H12C 110.5 . . ?
C13 C12 H12D 110.5 . . ?
C11 C12 H12D 110.5 . . ?
H12C C12 H12D 108.7 . . ?
N2 C13 C12 104.7(4) . . ?
N2 C13 H13C 110.8 . . ?
C12 C13 H13C 110.8 . . ?
N2 C13 H13D 110.8 . . ?
C12 C13 H13D 110.8 . . ?
H13C C13 H13D 108.9 . . ?
N2 C14 H14D 109.5 . . ?
N2 C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
N2 C14 H14F 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
N2 C15 C16 113.9(4) . . ?
N2 C15 H15C 108.8 . . ?
C16 C15 H15C 108.8 . . ?
N2 C15 H15D 108.8 . . ?
C16 C15 H15D 108.8 . . ?
H15C C15 H15D 107.7 . . ?
C15 C16 C17 110.9(4) . . ?
C15 C16 H16C 109.5 . . ?
C17 C16 H16C 109.5 . . ?
C15 C16 H16D 109.5 . . ?
C17 C16 H16D 109.5 . . ?
H16C C16 H16D 108.1 . . ?
C18 C17 C16 111.7(4) . . ?
C18 C17 H17C 109.3 . . ?
C16 C17 H17C 109.3 . . ?
C18 C17 H17D 109.3 . . ?
C16 C17 H17D 109.3 . . ?
H17C C17 H17D 107.9 . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
H18D C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C23 N3 C24 110.8(4) . . ?
C23 N3 C19 111.4(4) . . ?
C24 N3 C19 112.5(4) . . ?
C23 N3 C22 109.0(4) . . ?
C24 N3 C22 110.7(4) . . ?
C19 N3 C22 102.1(3) . . ?
N3 C19 C20 104.7(4) . . ?
N3 C19 H19A 110.8 . . ?
C20 C19 H19A 110.8 . . ?
N3 C19 H19B 110.8 . . ?
C20 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
C19 C20 C21 105.0(4) . . ?
C19 C20 H20A 110.8 . . ?
C21 C20 H20A 110.8 . . ?
C19 C20 H20B 110.8 . . ?
C21 C20 H20B 110.8 . . ?
H20A C20 H20B 108.8 . . ?
C22 C21 C20 106.1(4) . . ?
C22 C21 H21A 110.5 . . ?
C20 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C20 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C21 C22 N3 105.3(4) . . ?
C21 C22 H22A 110.7 . . ?
N3 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
N3 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C25 114.2(4) . . ?
N3 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
N3 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C26 109.7(4) . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C27 C26 C25 112.1(4) . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 N4 C31 103.1(3) . . ?
C28 N4 C32 110.0(4) . . ?
C31 N4 C32 110.1(4) . . ?
C28 N4 C33 111.7(4) . . ?
C31 N4 C33 112.2(4) . . ?
C32 N4 C33 109.5(4) . . ?
N4 C28 C29 104.5(4) . . ?
N4 C28 H28A 110.8 . . ?
C29 C28 H28A 110.8 . . ?
N4 C28 H28B 110.8 . . ?
C29 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
C28 C29 C30 105.3(4) . . ?
C28 C29 H29A 110.7 . . ?
C30 C29 H29A 110.7 . . ?
C28 C29 H29B 110.7 . . ?
C30 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C31 C30 C29 104.9(4) . . ?
C31 C30 H30A 110.8 . . ?
C29 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.8 . . ?
N4 C31 C30 105.1(4) . . ?
N4 C31 H31A 110.7 . . ?
C30 C31 H31A 110.7 . . ?
N4 C31 H31B 110.7 . . ?
C30 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C34 114.3(4) . . ?
N4 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
N4 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 C33 112.2(4) . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 C36 111.0(4) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 39.3(4) . . . . ?
C5 N1 C1 C2 -78.7(4) . . . . ?
C6 N1 C1 C2 159.3(4) . . . . ?
N1 C1 C2 C3 -22.7(5) . . . . ?
C1 C2 C3 C4 -2.1(5) . . . . ?
C5 N1 C4 C3 76.7(4) . . . . ?
C6 N1 C4 C3 -159.3(4) . . . . ?
C1 N1 C4 C3 -40.9(5) . . . . ?
C2 C3 C4 N1 26.4(5) . . . . ?
C4 N1 C6 C7 -61.4(5) . . . . ?
C5 N1 C6 C7 62.7(5) . . . . ?
C1 N1 C6 C7 -175.7(4) . . . . ?
N1 C6 C7 C8 -176.9(4) . . . . ?
C6 C7 C8 C9 -178.4(4) . . . . ?
C14 N2 C10 C11 -75.6(5) . . . . ?
C15 N2 C10 C11 159.7(4) . . . . ?
C13 N2 C10 C11 41.3(5) . . . . ?
N2 C10 C11 C12 -28.9(5) . . . . ?
C10 C11 C12 C13 5.1(6) . . . . ?
C14 N2 C13 C12 79.7(5) . . . . ?
C10 N2 C13 C12 -37.9(5) . . . . ?
C15 N2 C13 C12 -158.1(4) . . . . ?
C11 C12 C13 N2 20.1(5) . . . . ?
C14 N2 C15 C16 -67.7(5) . . . . ?
C10 N2 C15 C16 57.0(5) . . . . ?
C13 N2 C15 C16 170.7(4) . . . . ?
N2 C15 C16 C17 -177.3(4) . . . . ?
C15 C16 C17 C18 169.9(4) . . . . ?
C23 N3 C19 C20 -75.7(5) . . . . ?
C24 N3 C19 C20 159.2(4) . . . . ?
C22 N3 C19 C20 40.5(5) . . . . ?
N3 C19 C20 C21 -27.8(5) . . . . ?
C19 C20 C21 C22 4.2(5) . . . . ?
C20 C21 C22 N3 20.8(5) . . . . ?
C23 N3 C22 C21 80.1(5) . . . . ?
C24 N3 C22 C21 -157.8(4) . . . . ?
C19 N3 C22 C21 -37.9(5) . . . . ?
C23 N3 C24 C25 -55.9(5) . . . . ?
C19 N3 C24 C25 69.6(5) . . . . ?
C22 N3 C24 C25 -176.9(4) . . . . ?
N3 C24 C25 C26 -179.1(4) . . . . ?
C24 C25 C26 C27 -167.7(5) . . . . ?
C31 N4 C28 C29 -40.6(5) . . . . ?
C32 N4 C28 C29 76.8(5) . . . . ?
C33 N4 C28 C29 -161.3(4) . . . . ?
N4 C28 C29 C30 26.5(5) . . . . ?
C28 C29 C30 C31 -2.6(6) . . . . ?
C28 N4 C31 C30 39.0(5) . . . . ?
C32 N4 C31 C30 -78.3(5) . . . . ?
C33 N4 C31 C30 159.4(4) . . . . ?
C29 C30 C31 N4 -22.2(5) . . . . ?
C28 N4 C33 C34 176.7(4) . . . . ?
C31 N4 C33 C34 61.5(5) . . . . ?
C32 N4 C33 C34 -61.2(5) . . . . ?
N4 C33 C34 C35 -175.6(4) . . . . ?
C33 C34 C35 C36 -179.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A Br3 0.99 3.09 3.853(5) 135.2 2_655
C1 H1B Br4 0.99 2.98 3.796(5) 140.3 .
C4 H4A Br5 0.99 2.96 3.917(5) 161.9 .
C4 H4B Br3 0.99 3.04 3.833(5) 138.0 2_655
C5 H5A Br4 0.98 3.08 4.034(5) 164.0 2_645
C5 H5B Br4 0.98 3.13 3.957(5) 143.4 .
C5 H5C Br5 0.98 2.98 3.893(5) 156.5 .
C6 H6B Br4 0.99 2.98 3.876(5) 150.5 .
C10 H10C Br4 0.99 2.97 3.735(5) 135.0 .
C10 H10D Br5 0.99 3.04 3.815(5) 136.0 2_655
C11 H11C Br4 0.99 3.12 3.710(5) 119.3 .
C13 H13C Br2 0.99 2.86 3.823(5) 163.5 3_665
C14 H14E Br7 0.98 3.13 4.110(5) 178.6 2_655
C14 H14F Br2 0.98 3.02 3.824(5) 140.4 3_665
C15 H15C Br2 0.99 2.99 3.937(5) 161.0 .
C15 H15D Br3 0.99 3.03 3.939(4) 153.7 3_665
C16 H16C Br7 0.99 3.11 3.928(5) 140.9 2_655
C16 H16D Br5 0.99 3.12 4.066(5) 159.3 2_655
C19 H19B Br7 0.99 3.08 3.862(5) 136.7 3_566
C19 H19B Br8 0.99 3.08 3.878(5) 138.7 3_566
C22 H22A Br7 0.99 2.91 3.700(5) 137.6 .
C23 H23C Br8 0.98 3.07 3.794(5) 132.0 3_566
C24 H24B Br2 0.99 2.92 3.892(5) 169.1 4_576
C28 H28A Br8 0.99 2.96 3.820(5) 146.0 .
C28 H28B Br6 0.99 3.04 3.852(5) 139.8 2_545
C31 H31B Br1 0.99 3.12 4.061(5) 158.7 .
C32 H32A Br1 0.98 3.05 3.987(5) 161.5 .
C34 H34B Br5 0.99 3.13 3.816(5) 127.4 .

_refine_diff_density_max         1.489
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.153

####################################################################### 
# 
# 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_x_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1910342'
loop_
_audit_author_name
_audit_author_address
'liaokuo gong'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H44 Br4 Mn N2'
_chemical_formula_weight         687.15

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'
N N 0.0311 0.0180 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.1617(6)
_cell_length_b                   10.0012(2)
_cell_length_c                   34.9081(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.273(2)
_cell_angle_gamma                90
_cell_volume                     11011.8(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10391
_cell_measurement_theta_min      4.6160
_cell_measurement_theta_max      69.0970

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             5488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    10.748
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.24683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_reflns_number            40982
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.419
_diffrn_reflns_theta_max         69.466
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10219
_reflns_number_gt                7413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+199.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10219
_refine_ls_number_parameters     708
_refine_ls_number_restraints     2040
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.1505
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.37967(4) 0.53537(14) 0.56390(4) 0.0595(4) Uani 1 1 d . . . . .
Mn2 Mn 0.12982(4) 0.48576(13) 0.68097(4) 0.0506(3) Uani 1 1 d . . . . .
Br1 Br 0.32812(18) 0.6650(6) 0.59280(13) 0.0649(12) Uani 0.633(10) 1 d . . P A
1
Br2 Br 0.3406(2) 0.3620(4) 0.51957(16) 0.0681(10) Uani 0.633(10) 1 d . . P A 1
Br3 Br 0.41231(11) 0.6943(3) 0.51924(12) 0.0814(9) Uani 0.633(10) 1 d . . P A 1
Br4 Br 0.43445(10) 0.4589(6) 0.61619(14) 0.1109(14) Uani 0.633(10) 1 d . . P A
1
Br5 Br 0.09033(16) 0.4007(8) 0.73069(19) 0.0913(17) Uani 0.633(10) 1 d . . P A
1
Br6 Br 0.18213(18) 0.3065(5) 0.67088(19) 0.0819(11) Uani 0.633(10) 1 d . . P A
1
Br7 Br 0.16646(11) 0.7060(4) 0.68650(14) 0.0943(10) Uani 0.633(10) 1 d . . P A
1
Br8 Br 0.07698(9) 0.4662(6) 0.62003(10) 0.0788(11) Uani 0.633(10) 1 d . . P A 1
Br1B Br 0.3240(3) 0.6822(10) 0.5878(3) 0.073(2) Uani 0.367(10) 1 d . . P A 2
Br2B Br 0.3473(5) 0.3581(12) 0.5207(4) 0.124(4) Uani 0.367(10) 1 d . . P A 2
Br3B Br 0.4318(3) 0.6597(8) 0.5374(3) 0.121(3) Uani 0.367(10) 1 d . . P A 2
Br4B Br 0.4250(3) 0.4264(10) 0.6285(2) 0.123(3) Uani 0.367(10) 1 d . . P A 2
Br5B Br 0.0945(3) 0.4387(15) 0.7367(3) 0.110(4) Uani 0.367(10) 1 d . . P A 2
Br6B Br 0.1934(3) 0.3453(10) 0.6797(3) 0.0783(19) Uani 0.367(10) 1 d . . P A 2
Br7B Br 0.1620(3) 0.7036(7) 0.7021(3) 0.145(3) Uani 0.367(10) 1 d . . P A 2
Br8B Br 0.07953(18) 0.5377(9) 0.61544(13) 0.0740(15) Uani 0.367(10) 1 d . . P A
2
N1 N 0.1863(4) 0.0294(12) 0.7847(4) 0.172(5) Uani 1 1 d D U . . .
C1 C 0.1958(5) -0.1025(14) 0.8042(4) 0.173(5) Uani 1 1 d D U . . .
H1A H 0.209666 -0.160658 0.787545 0.208 Uiso 1 1 calc R U . . .
H1B H 0.215947 -0.089125 0.829262 0.208 Uiso 1 1 calc R U . . .
C2 C 0.1580(5) -0.1699(19) 0.8120(5) 0.197(6) Uani 1 1 d D U . . .
H2A H 0.155334 -0.151247 0.839234 0.236 Uiso 1 1 calc R U . . .
H2B H 0.161666 -0.267582 0.809498 0.236 Uiso 1 1 calc R U . . .
C3 C 0.1175(5) -0.1280(18) 0.7849(6) 0.185(6) Uani 1 1 d D U . . .
H3A H 0.116375 -0.167511 0.758742 0.222 Uiso 1 1 calc R U . . .
H3B H 0.092769 -0.161123 0.795139 0.222 Uiso 1 1 calc R U . . .
C4 C 0.1156(5) 0.0208(18) 0.7818(6) 0.193(5) Uani 1 1 d D U . . .
H4A H 0.087197 0.050739 0.768244 0.231 Uiso 1 1 calc R U . . .
H4B H 0.122272 0.062776 0.807946 0.231 Uiso 1 1 calc R U . . .
C5 C 0.1482(4) 0.0545(17) 0.7587(4) 0.201(6) Uani 1 1 d D U . . .
H5A H 0.145397 -0.002709 0.735196 0.241 Uiso 1 1 calc R U . . .
H5B H 0.146124 0.149482 0.750559 0.241 Uiso 1 1 calc DR U . . .
C6 C 0.2061(5) 0.1314(14) 0.8075(4) 0.183(5) Uani 1 1 d D U . . .
H6A H 0.236794 0.110468 0.812796 0.219 Uiso 1 1 calc R U . . .
H6B H 0.196757 0.125152 0.832782 0.219 Uiso 1 1 calc R U . . .
C7 C 0.2022(6) 0.2709(14) 0.7959(4) 0.168(5) Uani 1 1 d D U . . .
H7A H 0.171755 0.294779 0.791218 0.202 Uiso 1 1 calc DR U . . .
H7B H 0.211529 0.279443 0.770576 0.202 Uiso 1 1 calc R U . . .
C8 C 0.2270(6) 0.3762(16) 0.8245(4) 0.171(6) Uani 1 1 d D U . . .
H8A H 0.218858 0.371612 0.850420 0.205 Uiso 1 1 calc R U . . .
H8B H 0.258004 0.362816 0.827854 0.205 Uiso 1 1 calc R U . . .
C9 C 0.2138(7) 0.5064(18) 0.8047(5) 0.205(8) Uani 1 1 d D U . . .
H9A H 0.233981 0.576360 0.815624 0.307 Uiso 1 1 calc R U . . .
H9B H 0.185426 0.530425 0.808814 0.307 Uiso 1 1 calc R U . . .
H9C H 0.213225 0.497780 0.776627 0.307 Uiso 1 1 calc R U . . .
C10 C 0.2180(5) 0.0228(16) 0.7519(4) 0.204(7) Uani 1 1 d D U . . .
H10A H 0.211729 -0.058179 0.735980 0.307 Uiso 1 1 calc R U . . .
H10B H 0.247704 0.020930 0.765511 0.307 Uiso 1 1 calc R U . . .
H10C H 0.213176 0.101706 0.734945 0.307 Uiso 1 1 calc R U . . .
N2 N 0.0493(3) 0.5636(11) 0.3562(3) 0.113(3) Uani 1 1 d D U . . .
C11 C 0.0472(4) 0.5641(14) 0.3974(3) 0.136(4) Uani 1 1 d D U . . .
H11A H 0.017317 0.551051 0.399914 0.163 Uiso 1 1 calc R U . . .
H11B H 0.056338 0.652860 0.408447 0.163 Uiso 1 1 calc R U . . .
C12 C 0.0741(5) 0.4581(16) 0.4210(4) 0.148(5) Uani 1 1 d D U . . .
H12A H 0.062256 0.368674 0.413125 0.178 Uiso 1 1 calc R U . . .
H12B H 0.073629 0.470675 0.449069 0.178 Uiso 1 1 calc R U . . .
C13 C 0.1196(4) 0.4661(14) 0.4148(4) 0.126(4) Uani 1 1 d D U . . .
H13A H 0.133563 0.547594 0.427316 0.151 Uiso 1 1 calc R U . . .
H13B H 0.135898 0.387192 0.426503 0.151 Uiso 1 1 calc R U . . .
C14 C 0.1183(4) 0.4699(14) 0.3713(4) 0.123(4) Uani 1 1 d D U . . .
H14A H 0.147654 0.482141 0.367134 0.148 Uiso 1 1 calc R U . . .
H14B H 0.108443 0.381577 0.360319 0.148 Uiso 1 1 calc R U . . .
C15 C 0.0922(3) 0.5705(12) 0.3491(4) 0.112(4) Uani 1 1 d D U . . .
H15A H 0.091865 0.557301 0.320965 0.135 Uiso 1 1 calc R U . . .
H15B H 0.104300 0.659952 0.356625 0.135 Uiso 1 1 calc R U . . .
C16 C 0.0226(5) 0.476(2) 0.3339(5) 0.127(6) Uani 0.5 1 d D U P B -1
H16A H -0.004424 0.525774 0.328237 0.153 Uiso 0.5 1 calc R U P B -1
H16B H 0.018448 0.406668 0.353116 0.153 Uiso 0.5 1 calc R U P B -1
C17 C 0.0209(8) 0.398(2) 0.2986(7) 0.130(6) Uani 0.5 1 d D U P B -1
H17A H 0.050644 0.379508 0.296726 0.156 Uiso 0.5 1 calc R U P B -1
H17B H 0.009435 0.458558 0.276601 0.156 Uiso 0.5 1 calc R U P B -1
C18 C -0.0029(9) 0.266(2) 0.2896(7) 0.125(8) Uani 0.5 1 d D U P B -1
H18A H -0.030376 0.268958 0.298404 0.150 Uiso 0.5 1 calc R U P B -1
H18B H 0.014049 0.190937 0.303284 0.150 Uiso 0.5 1 calc R U P B -1
C19 C -0.0103(12) 0.245(3) 0.2451(8) 0.178(14) Uani 0.5 1 d D U P B -1
H19A H -0.025485 0.160852 0.238224 0.267 Uiso 0.5 1 calc R U P B -1
H19B H -0.027100 0.319429 0.231979 0.267 Uiso 0.5 1 calc R U P B -1
H19C H 0.017126 0.241756 0.236838 0.267 Uiso 0.5 1 calc R U P B -1
C20 C 0.0266(7) 0.702(2) 0.3397(6) 0.163(10) Uani 0.5 1 d D U P B -1
H20A H 0.042495 0.777659 0.353285 0.244 Uiso 0.5 1 calc R U P B -1
H20B H 0.026174 0.709032 0.311646 0.244 Uiso 0.5 1 calc R U P B -1
H20C H -0.002476 0.703634 0.344291 0.244 Uiso 0.5 1 calc R U P B -1
C16B C 0.0271(6) 0.643(2) 0.3353(6) 0.154(7) Uani 0.5 1 d D U P B -2
H16C H 0.024024 0.709764 0.355568 0.184 Uiso 0.5 1 calc R U P B -2
H16D H 0.000204 0.592395 0.331348 0.184 Uiso 0.5 1 calc R U P B -2
C17B C 0.0166(10) 0.734(3) 0.2997(8) 0.150(7) Uani 0.5 1 d D U P B -2
H17C H 0.001116 0.672368 0.279754 0.180 Uiso 0.5 1 calc R U P B -2
H17D H 0.044740 0.745292 0.292641 0.180 Uiso 0.5 1 calc R U P B -2
C18B C -0.0049(10) 0.870(3) 0.2863(8) 0.148(9) Uani 0.5 1 d D U P B -2
H18C H -0.033193 0.876637 0.293474 0.178 Uiso 0.5 1 calc R U P B -2
H18D H 0.012753 0.946049 0.298349 0.178 Uiso 0.5 1 calc R U P B -2
C19B C -0.0089(14) 0.870(3) 0.2416(8) 0.160(13) Uani 0.5 1 d D U P B -2
H19D H -0.022321 0.953427 0.230739 0.240 Uiso 0.5 1 calc R U P B -2
H19E H 0.019370 0.862843 0.235223 0.240 Uiso 0.5 1 calc R U P B -2
H19F H -0.026265 0.793901 0.230381 0.240 Uiso 0.5 1 calc R U P B -2
C20B C 0.0314(6) 0.4177(19) 0.3403(6) 0.108(7) Uani 0.5 1 d D U P B -2
H20D H 0.047942 0.347649 0.355938 0.162 Uiso 0.5 1 calc R U P B -2
H20E H 0.001528 0.409714 0.342408 0.162 Uiso 0.5 1 calc R U P B -2
H20F H 0.033823 0.407767 0.312870 0.162 Uiso 0.5 1 calc R U P B -2
N3 N 0.3037(4) 0.0047(11) 0.4430(3) 0.138(4) Uani 1 1 d D U . . .
C21 C 0.2878(5) -0.0153(17) 0.4773(4) 0.186(5) Uani 1 1 d D U . . .
H21A H 0.256432 -0.011325 0.471494 0.223 Uiso 1 1 calc R U . . .
H21B H 0.298558 0.054874 0.496698 0.223 Uiso 1 1 calc R U . . .
C22 C 0.3018(7) -0.1446(16) 0.4924(5) 0.188(6) Uani 1 1 d D U . . .
H22A H 0.286915 -0.164542 0.514008 0.226 Uiso 1 1 calc R U . . .
H22B H 0.332337 -0.137132 0.504027 0.226 Uiso 1 1 calc R U . . .
C23 C 0.2964(7) -0.2663(15) 0.4654(5) 0.182(6) Uani 1 1 d D U . . .
H23A H 0.266211 -0.292893 0.458871 0.218 Uiso 1 1 calc R U . . .
H23B H 0.313026 -0.342545 0.478468 0.218 Uiso 1 1 calc R U . . .
C24 C 0.3121(6) -0.2289(16) 0.4282(5) 0.185(6) Uani 1 1 d D U . . .
H24A H 0.343481 -0.231427 0.433481 0.223 Uiso 1 1 calc R U . . .
H24B H 0.301697 -0.295935 0.407650 0.223 Uiso 1 1 calc R U . . .
C25 C 0.2976(5) -0.0937(13) 0.4135(4) 0.166(5) Uani 1 1 d D U . . .
H25A H 0.313141 -0.066983 0.392929 0.199 Uiso 1 1 calc R U . . .
H25B H 0.267043 -0.098013 0.401514 0.199 Uiso 1 1 calc R U . . .
C26 C 0.2909(5) 0.1368(14) 0.4268(5) 0.223(6) Uani 1 1 d D U . . .
H26A H 0.294143 0.135947 0.399169 0.267 Uiso 1 1 calc R U . . .
H26B H 0.311837 0.201937 0.440574 0.267 Uiso 1 1 calc R U . . .
C27 C 0.2487(5) 0.1904(16) 0.4276(6) 0.236(7) Uani 1 1 d D U . . .
H27A H 0.247599 0.217511 0.454642 0.283 Uiso 1 1 calc R U . . .
H27B H 0.227459 0.118664 0.419957 0.283 Uiso 1 1 calc R U . . .
C28 C 0.2366(6) 0.3098(16) 0.4006(5) 0.212(7) Uani 1 1 d D U . . .
H28A H 0.255830 0.316449 0.381711 0.254 Uiso 1 1 calc R U . . .
H28B H 0.207174 0.300189 0.385838 0.254 Uiso 1 1 calc R U . . .
C29 C 0.2405(6) 0.4329(16) 0.4261(5) 0.197(7) Uani 1 1 d D U . . .
H29A H 0.214871 0.487473 0.418892 0.296 Uiso 1 1 calc R U . . .
H29B H 0.265232 0.485134 0.422428 0.296 Uiso 1 1 calc R U . . .
H29C H 0.244008 0.406062 0.453544 0.296 Uiso 1 1 calc R U . . .
C30 C 0.3524(4) 0.0408(14) 0.4552(4) 0.153(6) Uani 1 1 d D U . . .
H30A H 0.362776 0.072661 0.432243 0.230 Uiso 1 1 calc R U . . .
H30B H 0.368328 -0.038986 0.465698 0.230 Uiso 1 1 calc R U . . .
H30C H 0.356164 0.110941 0.475162 0.230 Uiso 1 1 calc R U . . .
C32 C 0.1273(9) 0.059(4) 0.5997(9) 0.183(6) Uani 0.5 1 d D U P C 1
H32A H 0.154898 0.053526 0.591238 0.219 Uiso 0.5 1 calc R U P C 1
H32B H 0.117342 0.152734 0.596916 0.219 Uiso 0.5 1 calc R U P C 1
C31 C 0.0946(6) -0.034(3) 0.5741(8) 0.187(6) Uani 0.5 1 d D U P C 1
H31A H 0.089015 -0.001709 0.546772 0.225 Uiso 0.5 1 calc R U P C 1
H31B H 0.106323 -0.125694 0.574427 0.225 Uiso 0.5 1 calc R U P C 1
N4 N 0.0550(6) -0.037(2) 0.5887(6) 0.187(6) Uani 0.5 1 d D U P C 1
C35 C 0.0568(7) -0.061(3) 0.6310(6) 0.185(6) Uani 0.5 1 d D U P C 1
H35A H 0.063107 -0.156140 0.636908 0.222 Uiso 0.5 1 calc R U P C 1
H35B H 0.028801 -0.040483 0.637338 0.222 Uiso 0.5 1 calc R U P C 1
C34 C 0.0904(9) 0.025(4) 0.6565(7) 0.178(6) Uani 0.5 1 d D U P C 1
H34A H 0.094528 -0.006230 0.683931 0.214 Uiso 0.5 1 calc R U P C 1
H34B H 0.080824 0.119062 0.655620 0.214 Uiso 0.5 1 calc R U P C 1
C33 C 0.1326(7) 0.015(4) 0.6421(8) 0.192(7) Uani 0.5 1 d D U P C 1
H33A H 0.153967 0.072750 0.658579 0.230 Uiso 0.5 1 calc R U P C 1
H33B H 0.142963 -0.077992 0.644705 0.230 Uiso 0.5 1 calc R U P C 1
C36 C 0.0346(9) 0.090(2) 0.5785(7) 0.198(6) Uani 0.5 1 d D U P C 1
H36A H 0.046677 0.158133 0.598105 0.238 Uiso 0.5 1 calc R U P C 1
H36B H 0.003905 0.082182 0.578339 0.238 Uiso 0.5 1 calc R U P C 1
C37 C 0.0419(11) 0.135(3) 0.5354(7) 0.183(6) Uani 0.5 1 d D U P C 1
H37A H 0.072339 0.131497 0.534060 0.220 Uiso 0.5 1 calc R U P C 1
H37B H 0.025856 0.076438 0.514874 0.220 Uiso 0.5 1 calc R U P C 1
C38 C 0.0253(13) 0.279(3) 0.5307(9) 0.214(9) Uani 0.5 1 d D U P C 1
H38A H -0.002648 0.282329 0.538533 0.257 Uiso 0.5 1 calc R U P C 1
H38B H 0.044907 0.337253 0.548669 0.257 Uiso 0.5 1 calc R U P C 1
C39 C 0.0207(12) 0.332(3) 0.4902(9) 0.192(12) Uani 0.5 1 d D U P C 1
H39A H 0.009982 0.424000 0.489337 0.288 Uiso 0.5 1 calc R U P C 1
H39B H 0.048352 0.331201 0.482361 0.288 Uiso 0.5 1 calc R U P C 1
H39C H 0.000737 0.276207 0.472212 0.288 Uiso 0.5 1 calc R U P C 1
C40 C 0.0252(9) -0.136(3) 0.5658(8) 0.196(9) Uani 0.5 1 d D U P C 1
H40A H 0.036718 -0.226091 0.570972 0.294 Uiso 0.5 1 calc R U P C 1
H40B H -0.002388 -0.129832 0.573553 0.294 Uiso 0.5 1 calc R U P C 1
H40C H 0.021869 -0.116009 0.537851 0.294 Uiso 0.5 1 calc R U P C 1
N4B N 0.0861(8) 0.015(2) 0.5979(7) 0.179(6) Uani 0.5 1 d D U P D 2
C31B C 0.0891(9) 0.072(3) 0.6369(7) 0.190(6) Uani 0.5 1 d D U P D 2
H31C H 0.091389 0.170847 0.635012 0.228 Uiso 0.5 1 calc R U P D 2
H31D H 0.115507 0.039863 0.653938 0.228 Uiso 0.5 1 calc R U P D 2
C32B C 0.0520(10) 0.039(3) 0.6561(8) 0.187(6) Uani 0.5 1 d D U P D 2
H32C H 0.025983 0.082777 0.641475 0.225 Uiso 0.5 1 calc R U P D 2
H32D H 0.057408 0.074387 0.683156 0.225 Uiso 0.5 1 calc R U P D 2
C33B C 0.0454(10) -0.111(3) 0.6567(8) 0.183(7) Uani 0.5 1 d D U P D 2
H33C H 0.020509 -0.131770 0.668402 0.219 Uiso 0.5 1 calc R U P D 2
H33D H 0.070617 -0.154062 0.672835 0.219 Uiso 0.5 1 calc R U P D 2
C34B C 0.0384(9) -0.166(3) 0.6147(9) 0.182(6) Uani 0.5 1 d D U P D 2
H34C H 0.035531 -0.264438 0.615177 0.218 Uiso 0.5 1 calc R U P D 2
H34D H 0.011820 -0.128662 0.599238 0.218 Uiso 0.5 1 calc R U P D 2
C35B C 0.0752(10) -0.129(3) 0.5956(9) 0.184(6) Uani 0.5 1 d D U P D 2
H35C H 0.100455 -0.180791 0.608118 0.221 Uiso 0.5 1 calc R U P D 2
H35D H 0.068273 -0.155362 0.567725 0.221 Uiso 0.5 1 calc R U P D 2
C36B C 0.0605(9) 0.094(3) 0.5706(8) 0.186(6) Uani 0.5 1 d D U P D 2
H36C H 0.041283 0.141990 0.584797 0.223 Uiso 0.5 1 calc R U P D 2
H36D H 0.042552 0.031977 0.552384 0.223 Uiso 0.5 1 calc R U P D 2
C37B C 0.0760(9) 0.195(3) 0.5458(9) 0.201(7) Uani 0.5 1 d D U P D 2
H37C H 0.091310 0.148504 0.527789 0.241 Uiso 0.5 1 calc R U P D 2
H37D H 0.096743 0.253250 0.562890 0.241 Uiso 0.5 1 calc R U P D 2
C38B C 0.0422(11) 0.285(3) 0.5216(9) 0.205(9) Uani 0.5 1 d D U P D 2
H38C H 0.017803 0.291561 0.534922 0.247 Uiso 0.5 1 calc R U P D 2
H38D H 0.054065 0.375864 0.520497 0.247 Uiso 0.5 1 calc R U P D 2
C39B C 0.0266(11) 0.237(4) 0.4809(9) 0.181(11) Uani 0.5 1 d D U P D 2
H39D H 0.005188 0.298745 0.467190 0.272 Uiso 0.5 1 calc R U P D 2
H39E H 0.050414 0.232091 0.467138 0.272 Uiso 0.5 1 calc R U P D 2
H39F H 0.014102 0.147674 0.481582 0.272 Uiso 0.5 1 calc R U P D 2
C40B C 0.1322(11) 0.023(4) 0.5891(11) 0.178(9) Uani 0.5 1 d D U P D 2
H40D H 0.151369 -0.032117 0.607978 0.267 Uiso 0.5 1 calc R U P D 2
H40E H 0.131918 -0.009653 0.562625 0.267 Uiso 0.5 1 calc R U P D 2
H40F H 0.141860 0.116122 0.591295 0.267 Uiso 0.5 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Br4 2.401(4) . ?
Mn1 Br3B 2.411(5) . ?
Mn1 Br2B 2.426(12) . ?
Mn1 Br1 2.470(5) . ?
Mn1 Br2 2.494(5) . ?
Mn1 Br1B 2.577(10) . ?
Mn1 Br3 2.588(4) . ?
Mn1 Br4B 2.667(7) . ?
Mn2 Br8 2.457(3) . ?
Mn2 Br7B 2.462(6) . ?
Mn2 Br5B 2.481(9) . ?
Mn2 Br7 2.488(4) . ?
Mn2 Br6B 2.488(9) . ?
Mn2 Br5 2.492(6) . ?
Mn2 Br6 2.530(6) . ?
Mn2 Br8B 2.583(5) . ?
N1 C6 1.371(13) . ?
N1 C5 1.398(9) . ?
N1 C1 1.490(13) . ?
N1 C10 1.676(19) . ?
C1 C2 1.460(14) . ?
C2 C3 1.511(14) . ?
C3 C4 1.492(15) . ?
C4 C5 1.480(15) . ?
C6 C7 1.451(14) . ?
C7 C8 1.561(14) . ?
C8 C9 1.498(15) . ?
N2 C16B 1.211(17) . ?
N2 C16 1.362(13) . ?
N2 C15 1.453(11) . ?
N2 C11 1.453(12) . ?
N2 C20 1.617(19) . ?
N2 C20B 1.626(17) . ?
C11 C12 1.508(14) . ?
C12 C13 1.525(13) . ?
C13 C14 1.512(13) . ?
C14 C15 1.434(12) . ?
C16 C17 1.449(17) . ?
C17 C18 1.531(18) . ?
C18 C19 1.54(2) . ?
C16B C17B 1.525(17) . ?
C17B C18B 1.557(18) . ?
C18B C19B 1.54(2) . ?
N3 C21 1.403(12) . ?
N3 C25 1.410(12) . ?
N3 C26 1.464(12) . ?
N3 C30 1.583(15) . ?
C21 C22 1.435(15) . ?
C22 C23 1.528(14) . ?
C23 C24 1.529(14) . ?
C24 C25 1.489(12) . ?
C26 C27 1.466(9) . ?
C27 C28 1.524(9) . ?
C28 C29 1.510(9) . ?
C32 C33 1.519(19) . ?
C32 C31 1.551(18) . ?
C31 N4 1.461(17) . ?
N4 C36 1.438(17) . ?
N4 C35 1.487(16) . ?
N4 C40 1.49(2) . ?
C35 C34 1.520(18) . ?
C34 C33 1.539(18) . ?
C36 C37 1.630(18) . ?
C37 C38 1.530(19) . ?
C38 C39 1.492(18) . ?
N4B C36B 1.383(17) . ?
N4B C31B 1.465(18) . ?
N4B C35B 1.477(18) . ?
N4B C40B 1.57(3) . ?
C31B C32B 1.516(17) . ?
C32B C33B 1.520(18) . ?
C33B C34B 1.541(18) . ?
C34B C35B 1.515(17) . ?
C36B C37B 1.478(18) . ?
C37B C38B 1.530(18) . ?
C38B C39B 1.490(19) . ?

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
Br3B Mn1 Br2B 112.6(4) . . ?
Br4 Mn1 Br1 107.93(18) . . ?
Br4 Mn1 Br2 117.13(18) . . ?
Br1 Mn1 Br2 108.7(2) . . ?
Br3B Mn1 Br1B 114.2(3) . . ?
Br2B Mn1 Br1B 112.2(4) . . ?
Br4 Mn1 Br3 109.26(11) . . ?
Br1 Mn1 Br3 107.91(14) . . ?
Br2 Mn1 Br3 105.53(16) . . ?
Br3B Mn1 Br4B 103.2(3) . . ?
Br2B Mn1 Br4B 108.9(4) . . ?
Br1B Mn1 Br4B 105.0(3) . . ?
Br7B Mn2 Br5B 99.4(5) . . ?
Br8 Mn2 Br7 112.01(13) . . ?
Br7B Mn2 Br6B 101.9(3) . . ?
Br5B Mn2 Br6B 114.2(3) . . ?
Br8 Mn2 Br5 102.4(2) . . ?
Br7 Mn2 Br5 123.1(3) . . ?
Br8 Mn2 Br6 100.9(2) . . ?
Br7 Mn2 Br6 108.69(14) . . ?
Br5 Mn2 Br6 107.36(19) . . ?
Br7B Mn2 Br8B 103.9(3) . . ?
Br5B Mn2 Br8B 115.4(3) . . ?
Br6B Mn2 Br8B 118.2(3) . . ?
C6 N1 C5 119.4(11) . . ?
C6 N1 C1 111.2(10) . . ?
C5 N1 C1 122.0(13) . . ?
C6 N1 C10 98.7(11) . . ?
C5 N1 C10 97.9(11) . . ?
C1 N1 C10 100.5(11) . . ?
C2 C1 N1 113.1(13) . . ?
C1 C2 C3 113.8(13) . . ?
C4 C3 C2 109.9(16) . . ?
C5 C4 C3 104.2(16) . . ?
N1 C5 C4 103.4(14) . . ?
N1 C6 C7 123.2(11) . . ?
C6 C7 C8 117.7(13) . . ?
C9 C8 C7 103.1(14) . . ?
C16B N2 C15 109.6(12) . . ?
C16 N2 C15 116.5(9) . . ?
C16B N2 C11 117.2(12) . . ?
C16 N2 C11 115.0(11) . . ?
C15 N2 C11 113.4(9) . . ?
C16 N2 C20 99.3(10) . . ?
C15 N2 C20 106.1(11) . . ?
C11 N2 C20 104.1(9) . . ?
C16B N2 C20B 104.9(12) . . ?
C15 N2 C20B 105.6(9) . . ?
C11 N2 C20B 105.0(10) . . ?
N2 C11 C12 114.0(11) . . ?
C11 C12 C13 110.5(12) . . ?
C14 C13 C12 107.8(11) . . ?
C15 C14 C13 117.2(11) . . ?
C14 C15 N2 110.6(10) . . ?
N2 C16 C17 138.5(15) . . ?
C16 C17 C18 125(2) . . ?
C17 C18 C19 107(2) . . ?
N2 C16B C17B 153(2) . . ?
C16B C17B C18B 141(3) . . ?
C19B C18B C17B 104(2) . . ?
C21 N3 C25 120.1(13) . . ?
C21 N3 C26 109.7(10) . . ?
C25 N3 C26 111.0(10) . . ?
C21 N3 C30 108.0(11) . . ?
C25 N3 C30 110.1(9) . . ?
C26 N3 C30 94.8(9) . . ?
N3 C21 C22 107.5(14) . . ?
C21 C22 C23 120.1(16) . . ?
C22 C23 C24 108.2(14) . . ?
C25 C24 C23 112.3(13) . . ?
N3 C25 C24 113.2(12) . . ?
N3 C26 C27 120.8(12) . . ?
C26 C27 C28 113.6(12) . . ?
C29 C28 C27 107.0(12) . . ?
C33 C32 C31 108.8(16) . . ?
N4 C31 C32 110.5(15) . . ?
C36 N4 C31 106.5(14) . . ?
C36 N4 C35 108.3(14) . . ?
C31 N4 C35 118.7(19) . . ?
C36 N4 C40 103.8(14) . . ?
C31 N4 C40 109.7(14) . . ?
C35 N4 C40 108.8(13) . . ?
N4 C35 C34 112.2(15) . . ?
C35 C34 C33 110.1(15) . . ?
C32 C33 C34 111.3(17) . . ?
N4 C36 C37 109.3(13) . . ?
C38 C37 C36 104.5(14) . . ?
C39 C38 C37 114.0(17) . . ?
C36B N4B C31B 109.8(17) . . ?
C36B N4B C35B 115(3) . . ?
C31B N4B C35B 114(2) . . ?
C36B N4B C40B 107(2) . . ?
C31B N4B C40B 105.5(17) . . ?
C35B N4B C40B 105.2(17) . . ?
N4B C31B C32B 114.1(16) . . ?
C31B C32B C33B 110.2(16) . . ?
C32B C33B C34B 109.5(16) . . ?
C35B C34B C33B 110.5(16) . . ?
N4B C35B C34B 114.2(17) . . ?
N4B C36B C37B 125(2) . . ?
C36B C37B C38B 116.2(19) . . ?
C39B C38B C37B 114.1(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1B Br6B 0.99 3.06 3.537(18) 110.7 4_546
C2 H2A Br4B 0.99 3.11 3.81(2) 129.0 4_546
C5 H5B Br5 0.99 3.09 3.962(18) 148.1 .
C6 H6B Br1 0.99 2.89 3.866(15) 168.4 4_546
C6 H6B Br1B 0.99 3.03 3.993(16) 164.8 4_546
C10 H10A Br7 0.98 3.11 4.064(15) 164.4 1_545
C10 H10A Br7B 0.98 2.98 3.903(17) 156.9 1_545
C10 H10B Br6B 0.98 2.99 3.78(2) 139.3 4_546
C10 H10C Br6 0.98 3.05 4.012(17) 166.6 .
C10 H10C Br6B 0.98 3.10 4.074(18) 177.1 .
C11 H11A Br8 0.99 2.98 3.931(13) 161.3 5_566
C11 H11B Br3 0.99 2.95 3.812(11) 145.4 7_566
C11 H11B Br3B 0.99 2.64 3.559(13) 155.2 7_566
C15 H15A Br5B 0.99 2.96 3.942(16) 171.3 6_565
C15 H15B Br1 0.99 3.07 3.955(12) 149.9 7_566
C15 H15B Br1B 0.99 3.13 3.987(13) 145.2 7_566
C22 H22A Br1B 0.99 3.03 3.70(2) 125.5 1_545
C22 H22B Br3 0.99 3.03 3.85(2) 140.3 1_545
C25 H25B Br1B 0.99 3.14 4.000(18) 146.3 7_556
C26 H26A Br6 0.99 2.76 3.722(16) 163.8 7_556
C26 H26A Br6B 0.99 2.87 3.853(18) 175.3 7_556
C30 H30A Br8 0.98 2.94 3.794(13) 146.9 7_556
C30 H30A Br8B 0.98 2.94 3.688(13) 134.0 7_556
C30 H30C Br2 0.98 3.04 3.981(12) 160.6 .
C30 H30C Br2B 0.98 2.98 3.934(17) 164.0 .
C31 H31A Br3 0.99 3.00 3.60(2) 120.2 7_556
C35 H35B Br4 0.99 2.98 3.87(2) 150.7 3_445
C36 H36B Br4 0.99 3.07 3.93(3) 147.0 3_445
C40 H40B Br4 0.98 2.88 3.81(3) 158.4 3_445
C34B H34C Br8B 0.99 2.43 3.24(3) 138.9 1_545
C35B H35C Br8B 0.99 2.92 3.40(3) 111.2 1_545
C37B H37C Br2B 0.99 2.84 3.74(3) 151.7 7_556

_refine_diff_density_max         1.146
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.117

