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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_3
_database_code_depnum_ccdc_archive 'CCDC 2404875'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-11-24 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-11-21
_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, 1.5(C13 H11 N4), 0.5(C13 H13 N4 O), 0.5(H2 O)'
_chemical_formula_sum            'C26 H24 Br4 Mn N8 O'
_chemical_formula_weight         839.11
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.1711(4)
_cell_length_b                   21.7368(13)
_cell_length_c                   19.3298(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.868(2)
_cell_angle_gamma                90
_cell_volume                     2984.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8744
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.541
_exptl_absorpt_coefficient_mu    5.833
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5023
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28905
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.127
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                11842
_reflns_number_total             14615
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.346(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         14615
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.048
_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)+(0.0253P)²+6.0197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1034
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.654(13)
 0.346(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 H2B-H6
 2.1 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C38, C39, C51, C50, C18, C19, C12, C13, C23, C24, C11, C12, C11, C10, C45,
 C46, C46, C47, C19, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6.a Free rotating group:
 O2(H2A,H2B), O1(H1A,H1B)
6.b Aromatic/amide H refined with riding coordinates:
 N16(H16), N4(H4), N2(H2), N8(H8), N10(H10), N6(H6), N12(H12), C39(H39),
 C34(H34), C4(H4A), C9(H9), C31(H31), C50(H50), C7(H7), C51(H51), C53(H53),
 C33(H33), C18(H18), C25(H25), C13(H13), C24(H24), C17(H17), N14(H14), C49(H49),
  C5(H5), C36(H36), C11(H11), C52(H52), C10(H10A), C32(H32), C38(H38), C46(H46),
  C19(H19), C44(H44), C45(H45), C23(H23), C26(H26), C40(H40), C20(H20),
 C47(H47), C37(H37), C6(H6A), C22(H22), C12(H12A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.15846(14) 0.49849(4) -0.06046(5) 0.0158(2) Uani 1 1 d . . . . .
Br3 Br -0.34418(15) 0.58765(4) -0.12441(5) 0.0182(2) Uani 1 1 d . . . . .
Br4 Br -0.03036(14) 0.61622(5) 0.07270(5) 0.0159(2) Uani 1 1 d . . . . .
Br6 Br 0.84626(16) 0.81145(5) 0.63218(5) 0.0186(2) Uani 1 1 d . . . . .
Br8 Br 1.28164(15) 0.89162(5) 0.55168(5) 0.0187(2) Uani 1 1 d . . . . .
Br5 Br 0.92153(15) 0.78378(5) 0.42471(5) 0.0190(2) Uani 1 1 d . . . . .
Br1 Br -0.30730(16) 0.45708(5) 0.03089(6) 0.0262(3) Uani 1 1 d . . . . .
Br7 Br 0.73963(17) 0.94678(5) 0.48316(6) 0.0278(3) Uani 1 1 d . . . . .
Mn2 Mn 0.9429(2) 0.85952(7) 0.52535(8) 0.0166(3) Uani 1 1 d . . . . .
Mn1 Mn -0.1397(2) 0.53978(7) -0.02347(8) 0.0156(3) Uani 1 1 d . . . . .
N9 N 0.5073(11) 0.2288(4) 0.2334(4) 0.0137(18) Uani 1 1 d . . . . .
N5 N 0.2127(12) 0.6736(4) 0.2466(4) 0.0167(19) Uani 1 1 d . . . . .
N16 N 0.1900(11) 0.1603(4) 0.4014(4) 0.0156(19) Uani 1 1 d . . . . .
H16 H 0.172794 0.194733 0.377480 0.019 Uiso 1 1 calc R U . . .
N4 N -0.2870(12) 0.8456(4) 0.2735(5) 0.019(2) Uani 1 1 d . . . . .
H4 H -0.234345 0.818569 0.303954 0.023 Uiso 1 1 calc R U . . .
N2 N -0.4148(11) 0.6725(4) 0.1545(4) 0.0142(18) Uani 1 1 d . . . . .
H2 H -0.450535 0.642448 0.125237 0.017 Uiso 1 1 calc R U . . .
N8 N 0.1940(11) 0.5498(4) 0.2146(4) 0.0126(17) Uani 1 1 d . . . . .
H8 H 0.150056 0.579131 0.185552 0.015 Uiso 1 1 calc R U . . .
N10 N 0.6193(13) 0.3025(4) 0.3033(4) 0.0180(19) Uani 1 1 d . . . . .
H10 H 0.672120 0.321021 0.341471 0.022 Uiso 1 1 calc R U . . .
O2 O 0.4781(11) 0.7888(4) 0.4534(4) 0.0277(19) Uani 1 1 d G . . . .
H2A H 0.477706 0.818564 0.483566 0.042 Uiso 1 1 d G U . . .
H2B H 0.580520 0.790806 0.434005 0.042 Uiso 1 1 d DG U . . .
N11 N 0.5574(12) 0.3315(4) 0.2436(4) 0.0160(19) Uani 1 1 d . . . . .
N6 N 0.3232(12) 0.7137(4) 0.3475(4) 0.0173(19) Uani 1 1 d . . . . .
H6 H 0.354701 0.741605 0.379888 0.021 Uiso 1 1 calc DR U . . .
O1 O -0.5740(12) 0.5889(4) 0.0590(5) 0.038(2) Uani 1 1 d G . . . .
H1A H -0.688596 0.600066 0.062772 0.058 Uiso 1 1 d G U . . .
H1B H -0.576030 0.554671 0.035573 0.058 Uiso 1 1 d G U . . .
N12 N 0.3523(12) 0.2393(4) 0.0979(4) 0.0151(18) Uani 1 1 d . . . . .
H12 H 0.364440 0.204527 0.121350 0.018 Uiso 1 1 calc R U . . .
C30 C 0.4101(14) 0.2915(5) 0.1315(5) 0.013(2) Uani 1 1 d . . . . .
N1 N -0.2886(13) 0.7193(4) 0.2508(4) 0.0166(19) Uani 1 1 d . . . . .
N28 N 0.3498(13) 0.6524(4) 0.3567(5) 0.0187(19) Uani 1 1 d . . . . .
N13 N 0.0238(11) 0.1694(4) 0.2661(4) 0.0139(18) Uani 1 1 d . . . . .
N3 N -0.4462(12) 0.7330(4) 0.1411(5) 0.0176(19) Uani 1 1 d . . . . .
C41 C -0.0659(14) 0.1561(5) 0.2026(5) 0.015(2) Uani 1 1 d . . . . .
C39 C 0.6435(15) 0.0899(5) 0.3893(5) 0.021(2) Uani 1 1 d . . . . .
H39 H 0.615213 0.047855 0.379464 0.025 Uiso 1 1 calc R U . . .
N15 N -0.0336(12) 0.0663(4) 0.2593(4) 0.0157(19) Uani 1 1 d . . . . .
C35 C 0.6411(14) 0.1963(5) 0.3534(5) 0.013(2) Uani 1 1 d . . . . .
C34 C 0.2776(15) 0.2375(5) 0.0308(5) 0.016(2) Uani 1 1 d . . . . .
H34 H 0.240594 0.199197 0.009614 0.020 Uiso 1 1 calc R U . . .
C4 C -0.4431(14) 0.8679(5) 0.1618(6) 0.017(2) Uani 1 1 d . . . . .
H4A H -0.496756 0.855222 0.116379 0.020 Uiso 1 1 calc R U . . .
C9 C -0.3011(15) 0.5504(5) 0.2125(6) 0.020(2) Uani 1 1 d . . . . .
H9 H -0.365085 0.551600 0.166166 0.024 Uiso 1 1 calc R U . . .
C31 C 0.3900(15) 0.3459(5) 0.0938(6) 0.019(2) Uani 1 1 d . . . . .
H31 H 0.428665 0.383632 0.116007 0.023 Uiso 1 1 calc R U . . .
C50 C -0.2389(16) 0.2281(5) 0.0292(6) 0.021(2) Uani 1 1 d . . . . .
H50 H -0.298290 0.216474 -0.015876 0.025 Uiso 1 1 calc R U . . .
C7 C -0.2783(14) 0.9050(5) 0.2914(6) 0.017(2) Uani 1 1 d . . . . .
H7 H -0.220361 0.917200 0.336465 0.020 Uiso 1 1 calc R U . . .
C51 C -0.1959(15) 0.2895(5) 0.0437(5) 0.019(2) Uani 1 1 d . . . . .
H51 H -0.224290 0.319750 0.008390 0.023 Uiso 1 1 calc R U . . .
C3 C -0.3718(14) 0.8247(5) 0.2113(5) 0.015(2) Uani 1 1 d . . . . .
C42 C 0.0373(14) 0.1124(5) 0.2976(5) 0.013(2) Uani 1 1 d . . . . .
C14 C 0.2417(14) 0.7261(5) 0.2818(5) 0.014(2) Uani 1 1 d . . . . .
C29 C 0.4924(13) 0.2847(5) 0.2034(5) 0.0119(19) Uani 1 1 d . . . . .
C53 C -0.0722(14) 0.2624(5) 0.1600(6) 0.016(2) Uani 1 1 d . . . . .
H53 H -0.014965 0.274128 0.205325 0.019 Uiso 1 1 calc R U . . .
C33 C 0.2536(15) 0.2910(5) -0.0081(5) 0.018(2) Uani 1 1 d . . . . .
H33 H 0.197566 0.290449 -0.055547 0.021 Uiso 1 1 calc R U . . .
C15 C 0.2824(14) 0.6304(4) 0.2946(5) 0.013(2) Uani 1 1 d . . . . .
C18 C 0.3336(14) 0.4584(5) 0.3040(6) 0.021(2) Uani 1 1 d . . . . .
H18 H 0.382827 0.426613 0.334925 0.025 Uiso 1 1 calc R U . . .
C25 C 0.0765(14) 0.8549(5) 0.1606(6) 0.018(2) Uani 1 1 d . . . . .
H25 H 0.024861 0.860424 0.113027 0.022 Uiso 1 1 calc R U . . .
C13 C -0.1726(14) 0.6026(5) 0.3179(6) 0.021(2) Uani 1 1 d . . . . .
H13 H -0.149296 0.639417 0.344139 0.026 Uiso 1 1 calc R U . . .
C1 C -0.3196(13) 0.6650(5) 0.2201(5) 0.013(2) Uani 1 1 d . . . . .
C24 C 0.1111(15) 0.9058(5) 0.2026(6) 0.020(2) Uani 1 1 d . . . . .
H24 H 0.083663 0.945881 0.184328 0.023 Uiso 1 1 calc R U . . .
C17 C 0.3489(15) 0.5195(5) 0.3243(5) 0.017(2) Uani 1 1 d . . . . .
H17 H 0.409694 0.529868 0.369613 0.020 Uiso 1 1 calc R U . . .
N14 N -0.0996(12) 0.0948(4) 0.1990(5) 0.019(2) Uani 1 1 d . . . . .
H14 H -0.157355 0.075913 0.161836 0.023 Uiso 1 1 calc R U . . .
C21 C 0.1960(14) 0.7891(5) 0.2558(5) 0.016(2) Uani 1 1 d . . . . .
C49 C -0.1945(15) 0.1836(5) 0.0810(5) 0.019(2) Uani 1 1 d . . . . .
H49 H -0.220165 0.141462 0.070851 0.023 Uiso 1 1 calc R U . . .
C2 C -0.3702(14) 0.7587(4) 0.2001(5) 0.012(2) Uani 1 1 d . . . . .
C5 C -0.4355(14) 0.9293(5) 0.1791(6) 0.018(2) Uani 1 1 d . . . . .
H5 H -0.487233 0.959006 0.145864 0.022 Uiso 1 1 calc R U . . .
C36 C 0.7279(14) 0.2122(5) 0.4188(5) 0.014(2) Uani 1 1 d . U . . .
H36 H 0.757212 0.254149 0.429058 0.017 Uiso 1 1 calc R U . . .
C8 C -0.2653(14) 0.6051(5) 0.2497(5) 0.016(2) Uani 1 1 d . . . . .
C11 C -0.1509(16) 0.4927(6) 0.3105(6) 0.028(2) Uani 1 1 d . . . . .
H11 H -0.112112 0.454400 0.331422 0.034 Uiso 1 1 calc R U . . .
C43 C 0.1233(15) 0.1071(5) 0.3696(5) 0.018(2) Uani 1 1 d . . . . .
C52 C -0.1118(15) 0.3067(5) 0.1096(6) 0.020(2) Uani 1 1 d . . . . .
H52 H -0.081920 0.348577 0.119771 0.024 Uiso 1 1 calc R U . . .
C10 C -0.2441(15) 0.4938(5) 0.2426(6) 0.023(2) Uani 1 1 d . . . . .
H10A H -0.268744 0.456653 0.217024 0.028 Uiso 1 1 calc R U . . .
C32 C 0.3149(14) 0.3454(5) 0.0251(5) 0.017(2) Uani 1 1 d . . . . .
H32 H 0.304314 0.382910 -0.000477 0.020 Uiso 1 1 calc R U . . .
C38 C 0.7312(16) 0.1068(5) 0.4551(6) 0.021(2) Uani 1 1 d . . . . .
H38 H 0.762477 0.076256 0.489894 0.025 Uiso 1 1 calc R U . . .
C46 C 0.3071(16) 0.1096(5) 0.5052(6) 0.023(2) Uani 1 1 d . . . . .
H46 H 0.370854 0.110613 0.551648 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2439(14) 0.4447(5) 0.2367(6) 0.021(2) Uani 1 1 d . . . . .
H19 H 0.230200 0.403059 0.221857 0.025 Uiso 1 1 calc R U . . .
C44 C 0.1505(15) 0.0528(5) 0.4077(5) 0.017(2) Uani 1 1 d . . . . .
H44 H 0.107760 0.014673 0.387355 0.020 Uiso 1 1 calc R U . . .
C45 C 0.2403(16) 0.0552(6) 0.4751(6) 0.023(2) Uani 1 1 d . . . . .
H45 H 0.256627 0.018298 0.501568 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2762(14) 0.5656(4) 0.2792(5) 0.013(2) Uani 1 1 d . . . . .
C23 C 0.1875(15) 0.8977(5) 0.2728(6) 0.020(2) Uani 1 1 d . . . . .
H23 H 0.209480 0.932467 0.302576 0.024 Uiso 1 1 calc R U . . .
C26 C 0.1146(15) 0.7959(5) 0.1855(5) 0.019(2) Uani 1 1 d . . . . .
H26 H 0.086735 0.761036 0.156199 0.023 Uiso 1 1 calc R U . . .
C40 C 0.5964(15) 0.1341(5) 0.3375(5) 0.018(2) Uani 1 1 d . . . . .
H40 H 0.535649 0.122684 0.292565 0.022 Uiso 1 1 calc R U . . .
C20 C 0.1762(16) 0.4909(5) 0.1927(6) 0.024(2) Uani 1 1 d . . . . .
H20 H 0.116970 0.481696 0.146839 0.028 Uiso 1 1 calc R U . . .
C47 C 0.2784(15) 0.1634(5) 0.4656(5) 0.020(2) Uani 1 1 d . . . . .
H47 H 0.322267 0.201794 0.484762 0.024 Uiso 1 1 calc R U . . .
C37 C 0.7734(15) 0.1679(5) 0.4702(5) 0.018(2) Uani 1 1 d . . . . .
H37 H 0.832985 0.179378 0.515271 0.021 Uiso 1 1 calc R U . . .
C48 C -0.1138(14) 0.2011(5) 0.1463(5) 0.012(2) Uani 1 1 d . . . . .
C27 C 0.5905(14) 0.2407(5) 0.2977(5) 0.016(2) Uani 1 1 d . . . . .
C6 C -0.3539(16) 0.9479(5) 0.2440(6) 0.025(3) Uani 1 1 d . . . . .
H6A H -0.349912 0.990346 0.255955 0.030 Uiso 1 1 calc R U . . .
C22 C 0.2310(15) 0.8393(5) 0.2989(6) 0.020(2) Uani 1 1 d . . . . .
H22 H 0.284649 0.833990 0.346231 0.024 Uiso 1 1 calc R U . . .
C12 C -0.1137(15) 0.5461(5) 0.3480(6) 0.025(2) Uani 1 1 d . . . . .
H12A H -0.048210 0.544689 0.394100 0.030 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
Br2 Mn1 2.5110(19) . ?
Br3 Mn1 2.5014(18) . ?
Br4 Mn1 2.5361(18) . ?
Br6 Mn2 2.4956(18) . ?
Br8 Mn2 2.5114(19) . ?
Br5 Mn2 2.5369(18) . ?
Br1 Mn1 2.4752(19) . ?
Br7 Mn2 2.4624(19) . ?
N9 C29 1.343(12) . ?
N9 C27 1.328(13) . ?
N5 C14 1.330(13) . ?
N5 C15 1.367(12) . ?
N16 H16 0.8800 . ?
N16 C43 1.366(13) . ?
N16 C47 1.314(13) . ?
N4 H4 0.8800 . ?
N4 C7 1.335(13) . ?
N4 C3 1.350(13) . ?
N2 H2 0.8800 . ?
N2 N3 1.353(11) . ?
N2 C1 1.364(12) . ?
N8 H8 0.8800 . ?
N8 C16 1.350(13) . ?
N8 C20 1.349(13) . ?
N10 H10 0.8800 . ?
N10 N11 1.337(11) . ?
N10 C27 1.361(13) . ?
O2 H2A 0.8703 . ?
O2 H2B 0.8705 . ?
N11 C29 1.326(12) . ?
N6 H6 0.8800 . ?
N6 N28 1.354(11) . ?
N6 C14 1.349(13) . ?
O1 H1A 0.8697 . ?
O1 H1B 0.8701 . ?
N12 H12 0.8800 . ?
N12 C30 1.344(12) . ?
N12 C34 1.334(13) . ?
C30 C31 1.385(14) . ?
C30 C29 1.441(13) . ?
N1 C1 1.326(12) . ?
N1 C2 1.371(12) . ?
N28 C15 1.320(13) . ?
N13 C41 1.338(13) . ?
N13 C42 1.378(12) . ?
N3 C2 1.319(12) . ?
C41 N14 1.354(13) . ?
C41 C48 1.469(14) . ?
C39 H39 0.9500 . ?
C39 C38 1.389(15) . ?
C39 C40 1.395(14) . ?
N15 C42 1.306(13) . ?
N15 N14 1.347(12) . ?
C35 C36 1.375(14) . ?
C35 C40 1.413(14) . ?
C35 C27 1.456(14) . ?
C34 H34 0.9500 . ?
C34 C33 1.381(13) . ?
C4 H4A 0.9500 . ?
C4 C3 1.387(14) . ?
C4 C5 1.374(14) . ?
C9 H9 0.9500 . ?
C9 C8 1.395(14) . ?
C9 C10 1.397(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.364(14) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(15) . ?
C50 C49 1.397(15) . ?
C7 H7 0.9500 . ?
C7 C6 1.367(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(15) . ?
C3 C2 1.452(13) . ?
C42 C43 1.447(14) . ?
C14 C21 1.480(14) . ?
C53 H53 0.9500 . ?
C53 C52 1.371(14) . ?
C53 C48 1.385(14) . ?
C33 H33 0.9500 . ?
C33 C32 1.389(14) . ?
C15 C16 1.438(13) . ?
C18 H18 0.9500 . ?
C18 C17 1.385(14) . ?
C18 C19 1.402(15) . ?
C25 H25 0.9500 . ?
C25 C24 1.374(14) . ?
C25 C26 1.385(14) . ?
C13 H13 0.9500 . ?
C13 C8 1.394(14) . ?
C13 C12 1.397(15) . ?
C1 C8 1.455(14) . ?
C24 H24 0.9500 . ?
C24 C23 1.403(15) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(13) . ?
N14 H14 0.8800 . ?
C21 C26 1.411(14) . ?
C21 C22 1.376(14) . ?
C49 H49 0.9500 . ?
C49 C48 1.368(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(15) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(13) . ?
C11 H11 0.9500 . ?
C11 C10 1.389(15) . ?
C11 C12 1.375(16) . ?
C43 C44 1.389(14) . ?
C52 H52 0.9500 . ?
C10 H10A 0.9500 . ?
C32 H32 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.384(14) . ?
C46 H46 0.9500 . ?
C46 C45 1.376(16) . ?
C46 C47 1.398(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.363(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(14) . ?
C45 H45 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.386(14) . ?
C26 H26 0.9500 . ?
C40 H40 0.9500 . ?
C20 H20 0.9500 . ?
C47 H47 0.9500 . ?
C37 H37 0.9500 . ?
C6 H6A 0.9500 . ?
C22 H22 0.9500 . ?
C12 H12A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br6 Mn2 Br8 108.61(7) . . ?
Br6 Mn2 Br5 111.61(7) . . ?
Br8 Mn2 Br5 106.92(7) . . ?
Br7 Mn2 Br6 112.18(7) . . ?
Br7 Mn2 Br8 111.43(7) . . ?
Br7 Mn2 Br5 105.96(7) . . ?
Br2 Mn1 Br4 104.66(6) . . ?
Br3 Mn1 Br2 110.96(7) . . ?
Br3 Mn1 Br4 112.86(7) . . ?
Br1 Mn1 Br2 110.08(7) . . ?
Br1 Mn1 Br3 111.48(7) . . ?
Br1 Mn1 Br4 106.50(7) . . ?
C27 N9 C29 103.2(8) . . ?
C14 N5 C15 103.0(8) . . ?
C43 N16 H16 117.9 . . ?
C47 N16 H16 117.9 . . ?
C47 N16 C43 124.2(10) . . ?
C7 N4 H4 118.1 . . ?
C7 N4 C3 123.8(10) . . ?
C3 N4 H4 118.1 . . ?
N3 N2 H2 124.9 . . ?
N3 N2 C1 110.2(8) . . ?
C1 N2 H2 124.9 . . ?
C16 N8 H8 118.5 . . ?
C20 N8 H8 118.5 . . ?
C20 N8 C16 122.9(9) . . ?
N11 N10 H10 124.2 . . ?
N11 N10 C27 111.6(8) . . ?
C27 N10 H10 124.2 . . ?
H2A O2 H2B 109.4 . . ?
C29 N11 N10 101.1(8) . . ?
N28 N6 H6 124.6 . . ?
C14 N6 H6 124.6 . . ?
C14 N6 N28 110.9(8) . . ?
H1A O1 H1B 109.5 . . ?
C30 N12 H12 118.3 . . ?
C34 N12 H12 118.3 . . ?
C34 N12 C30 123.4(9) . . ?
N12 C30 C31 117.5(9) . . ?
N12 C30 C29 116.0(9) . . ?
C31 C30 C29 126.5(10) . . ?
C1 N1 C2 101.9(8) . . ?
C15 N28 N6 102.1(8) . . ?
C41 N13 C42 101.9(8) . . ?
C2 N3 N2 101.9(8) . . ?
N13 C41 N14 108.7(9) . . ?
N13 C41 C48 124.8(9) . . ?
N14 C41 C48 126.5(9) . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.7(10) . . ?
C40 C39 H39 119.7 . . ?
C42 N15 N14 101.6(8) . . ?
C36 C35 C40 120.2(10) . . ?
C36 C35 C27 123.3(9) . . ?
C40 C35 C27 116.5(9) . . ?
N12 C34 H34 119.7 . . ?
N12 C34 C33 120.5(10) . . ?
C33 C34 H34 119.7 . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C5 C4 C3 119.4(10) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.9(11) . . ?
C10 C9 H9 119.6 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(10) . . ?
C32 C31 H31 119.8 . . ?
C51 C50 H50 120.1 . . ?
C51 C50 C49 119.8(10) . . ?
C49 C50 H50 120.1 . . ?
N4 C7 H7 120.5 . . ?
N4 C7 C6 119.1(10) . . ?
C6 C7 H7 120.5 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(10) . . ?
C52 C51 H51 119.9 . . ?
N4 C3 C4 117.7(9) . . ?
N4 C3 C2 117.0(9) . . ?
C4 C3 C2 125.2(9) . . ?
N13 C42 C43 119.4(9) . . ?
N15 C42 N13 116.2(9) . . ?
N15 C42 C43 124.4(9) . . ?
N5 C14 N6 109.0(9) . . ?
N5 C14 C21 127.4(9) . . ?
N6 C14 C21 123.6(9) . . ?
N9 C29 C30 120.5(9) . . ?
N11 C29 N9 116.1(9) . . ?
N11 C29 C30 123.4(9) . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C48 121.5(10) . . ?
C48 C53 H53 119.3 . . ?
C34 C33 H33 121.4 . . ?
C34 C33 C32 117.3(10) . . ?
C32 C33 H33 121.4 . . ?
N5 C15 C16 122.3(9) . . ?
N28 C15 N5 115.0(9) . . ?
N28 C15 C16 122.7(9) . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.4(10) . . ?
C19 C18 H18 120.8 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(10) . . ?
C26 C25 H25 119.0 . . ?
C8 C13 H13 119.8 . . ?
C8 C13 C12 120.3(11) . . ?
C12 C13 H13 119.8 . . ?
N2 C1 C8 123.2(9) . . ?
N1 C1 N2 109.9(9) . . ?
N1 C1 C8 126.9(10) . . ?
C25 C24 H24 120.5 . . ?
C25 C24 C23 119.0(10) . . ?
C23 C24 H24 120.5 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.5(10) . . ?
C16 C17 H17 119.8 . . ?
C41 N14 H14 124.2 . . ?
N15 N14 C41 111.6(8) . . ?
N15 N14 H14 124.2 . . ?
C26 C21 C14 117.9(9) . . ?
C22 C21 C14 120.9(10) . . ?
C22 C21 C26 121.2(10) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 C50 119.7(10) . . ?
C48 C49 H49 120.1 . . ?
N1 C2 C3 121.5(9) . . ?
N3 C2 N1 116.1(9) . . ?
N3 C2 C3 122.4(9) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.5(10) . . ?
C6 C5 H5 119.8 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 120.9(10) . . ?
C37 C36 H36 119.5 . . ?
C9 C8 C1 122.6(10) . . ?
C13 C8 C9 119.0(10) . . ?
C13 C8 C1 118.4(10) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 121.1(11) . . ?
N16 C43 C42 116.3(9) . . ?
N16 C43 C44 117.7(10) . . ?
C44 C43 C42 126.0(10) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.1(10) . . ?
C53 C52 H52 120.4 . . ?
C9 C10 H10A 120.6 . . ?
C11 C10 C9 118.9(11) . . ?
C11 C10 H10A 120.6 . . ?
C31 C32 C33 120.8(10) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C39 C38 H38 119.8 . . ?
C37 C38 C39 120.4(10) . . ?
C37 C38 H38 119.8 . . ?
C45 C46 H46 121.0 . . ?
C45 C46 C47 118.0(10) . . ?
C47 C46 H46 121.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(11) . . ?
C20 C19 H19 120.0 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 119.0(10) . . ?
C45 C44 H44 120.5 . . ?
C46 C45 H45 119.2 . . ?
C44 C45 C46 121.7(11) . . ?
C44 C45 H45 119.2 . . ?
N8 C16 C15 116.1(9) . . ?
N8 C16 C17 118.5(9) . . ?
C17 C16 C15 125.4(9) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.4(10) . . ?
C22 C23 H23 119.8 . . ?
C25 C26 C21 117.9(10) . . ?
C25 C26 H26 121.1 . . ?
C21 C26 H26 121.1 . . ?
C39 C40 C35 118.5(10) . . ?
C39 C40 H40 120.8 . . ?
C35 C40 H40 120.8 . . ?
N8 C20 C19 119.5(10) . . ?
N8 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
N16 C47 C46 119.4(10) . . ?
N16 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.4(10) . . ?
C38 C37 H37 120.3 . . ?
C53 C48 C41 118.5(9) . . ?
C49 C48 C41 121.8(10) . . ?
C49 C48 C53 119.7(10) . . ?
N9 C27 N10 108.0(9) . . ?
N9 C27 C35 126.8(9) . . ?
N10 C27 C35 125.2(9) . . ?
C7 C6 C5 119.5(10) . . ?
C7 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C21 C22 C23 119.5(10) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 C13 119.8(11) . . ?
C11 C12 H12A 120.1 . . ?

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
N5 C14 C21 C26 -0.9(16) . . . . ?
N5 C14 C21 C22 178.7(10) . . . . ?
N5 C15 C16 N8 -1.2(15) . . . . ?
N5 C15 C16 C17 177.9(10) . . . . ?
N16 C43 C44 C45 0.8(15) . . . . ?
N4 C7 C6 C5 -0.5(16) . . . . ?
N4 C3 C2 N1 0.9(15) . . . . ?
N4 C3 C2 N3 -179.0(9) . . . . ?
N2 N3 C2 N1 1.0(12) . . . . ?
N2 N3 C2 C3 -179.1(9) . . . . ?
N2 C1 C8 C9 2.1(16) . . . . ?
N2 C1 C8 C13 -178.4(9) . . . . ?
N10 N11 C29 N9 0.5(11) . . . . ?
N10 N11 C29 C30 -179.3(9) . . . . ?
N11 N10 C27 N9 -0.3(12) . . . . ?
N11 N10 C27 C35 -179.7(9) . . . . ?
N6 N28 C15 N5 -0.6(12) . . . . ?
N6 N28 C15 C16 -178.5(9) . . . . ?
N6 C14 C21 C26 178.7(9) . . . . ?
N6 C14 C21 C22 -1.7(16) . . . . ?
N12 C30 C31 C32 -0.3(15) . . . . ?
N12 C30 C29 N9 -0.3(14) . . . . ?
N12 C30 C29 N11 179.5(9) . . . . ?
N12 C34 C33 C32 1.7(15) . . . . ?
C30 N12 C34 C33 -0.7(16) . . . . ?
C30 C31 C32 C33 1.4(16) . . . . ?
N1 C1 C8 C9 -178.7(10) . . . . ?
N1 C1 C8 C13 0.8(16) . . . . ?
N28 N6 C14 N5 0.1(12) . . . . ?
N28 N6 C14 C21 -179.5(9) . . . . ?
N28 C15 C16 N8 176.5(9) . . . . ?
N28 C15 C16 C17 -4.3(17) . . . . ?
N13 C41 N14 N15 0.0(12) . . . . ?
N13 C41 C48 C53 -3.3(15) . . . . ?
N13 C41 C48 C49 175.5(10) . . . . ?
N13 C42 C43 N16 -1.3(14) . . . . ?
N13 C42 C43 C44 -178.5(10) . . . . ?
N3 N2 C1 N1 0.6(12) . . . . ?
N3 N2 C1 C8 179.9(9) . . . . ?
C41 N13 C42 N15 0.6(12) . . . . ?
C41 N13 C42 C43 -178.3(9) . . . . ?
C39 C38 C37 C36 -0.3(16) . . . . ?
N15 C42 C43 N16 180.0(9) . . . . ?
N15 C42 C43 C44 2.8(17) . . . . ?
C35 C36 C37 C38 0.2(16) . . . . ?
C34 N12 C30 C31 0.0(15) . . . . ?
C34 N12 C30 C29 -178.3(9) . . . . ?
C34 C33 C32 C31 -2.0(15) . . . . ?
C4 C3 C2 N1 176.8(10) . . . . ?
C4 C3 C2 N3 -3.2(17) . . . . ?
C4 C5 C6 C7 0.6(16) . . . . ?
C31 C30 C29 N9 -178.5(10) . . . . ?
C31 C30 C29 N11 1.4(16) . . . . ?
C50 C51 C52 C53 -0.1(16) . . . . ?
C50 C49 C48 C41 179.5(10) . . . . ?
C50 C49 C48 C53 -1.8(15) . . . . ?
C7 N4 C3 C4 4.3(15) . . . . ?
C7 N4 C3 C2 -179.5(10) . . . . ?
C51 C50 C49 C48 1.9(16) . . . . ?
C3 N4 C7 C6 -2.0(16) . . . . ?
C3 C4 C5 C6 1.7(16) . . . . ?
C42 N13 C41 N14 -0.3(11) . . . . ?
C42 N13 C41 C48 -178.7(9) . . . . ?
C42 N15 N14 C41 0.4(11) . . . . ?
C42 C43 C44 C45 177.9(10) . . . . ?
C14 N5 C15 N28 0.7(12) . . . . ?
C14 N5 C15 C16 178.6(10) . . . . ?
C14 N6 N28 C15 0.3(11) . . . . ?
C14 C21 C26 C25 -178.3(9) . . . . ?
C14 C21 C22 C23 179.7(10) . . . . ?
C29 N9 C27 N10 0.6(11) . . . . ?
C29 N9 C27 C35 180.0(10) . . . . ?
C29 C30 C31 C32 177.8(10) . . . . ?
C15 N5 C14 N6 -0.5(11) . . . . ?
C15 N5 C14 C21 179.2(10) . . . . ?
C18 C17 C16 N8 -1.4(16) . . . . ?
C18 C17 C16 C15 179.5(10) . . . . ?
C18 C19 C20 N8 -0.9(16) . . . . ?
C25 C24 C23 C22 1.4(16) . . . . ?
C1 N2 N3 C2 -0.9(11) . . . . ?
C1 N1 C2 N3 -0.7(12) . . . . ?
C1 N1 C2 C3 179.4(9) . . . . ?
C24 C25 C26 C21 -1.7(16) . . . . ?
C24 C23 C22 C21 -1.0(16) . . . . ?
C17 C18 C19 C20 0.9(16) . . . . ?
N14 C41 C48 C53 178.6(10) . . . . ?
N14 C41 C48 C49 -2.7(16) . . . . ?
N14 N15 C42 N13 -0.6(11) . . . . ?
N14 N15 C42 C43 178.2(9) . . . . ?
C49 C50 C51 C52 -0.9(16) . . . . ?
C2 N1 C1 N2 0.0(11) . . . . ?
C2 N1 C1 C8 -179.3(10) . . . . ?
C5 C4 C3 N4 -4.0(15) . . . . ?
C5 C4 C3 C2 -179.8(10) . . . . ?
C36 C35 C40 C39 -0.4(15) . . . . ?
C36 C35 C27 N9 179.8(10) . . . . ?
C36 C35 C27 N10 -1.0(16) . . . . ?
C8 C9 C10 C11 0.1(16) . . . . ?
C8 C13 C12 C11 -1.3(16) . . . . ?
C43 N16 C47 C46 -0.4(16) . . . . ?
C43 C44 C45 C46 -1.4(16) . . . . ?
C52 C53 C48 C41 179.5(10) . . . . ?
C52 C53 C48 C49 0.7(16) . . . . ?
C10 C9 C8 C13 -0.5(16) . . . . ?
C10 C9 C8 C1 179.0(10) . . . . ?
C10 C11 C12 C13 0.9(17) . . . . ?
C38 C39 C40 C35 0.4(16) . . . . ?
C19 C18 C17 C16 0.3(16) . . . . ?
C45 C46 C47 N16 -0.2(16) . . . . ?
C16 N8 C20 C19 -0.2(16) . . . . ?
C26 C25 C24 C23 0.1(16) . . . . ?
C26 C21 C22 C23 -0.7(16) . . . . ?
C40 C39 C38 C37 0.0(17) . . . . ?
C40 C35 C36 C37 0.1(15) . . . . ?
C40 C35 C27 N9 -0.3(16) . . . . ?
C40 C35 C27 N10 178.9(10) . . . . ?
C20 N8 C16 C15 -179.4(10) . . . . ?
C20 N8 C16 C17 1.4(15) . . . . ?
C47 N16 C43 C42 -177.3(9) . . . . ?
C47 N16 C43 C44 0.1(16) . . . . ?
C47 C46 C45 C44 1.1(17) . . . . ?
C48 C41 N14 N15 178.4(9) . . . . ?
C48 C53 C52 C51 0.3(16) . . . . ?
C27 N9 C29 N11 -0.7(12) . . . . ?
C27 N9 C29 C30 179.1(9) . . . . ?
C27 N10 N11 C29 -0.1(11) . . . . ?
C27 C35 C36 C37 -179.9(10) . . . . ?
C27 C35 C40 C39 179.6(9) . . . . ?
C22 C21 C26 C25 2.0(16) . . . . ?
C12 C13 C8 C9 1.1(15) . . . . ?
C12 C13 C8 C1 -178.4(10) . . . . ?
C12 C11 C10 C9 -0.3(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.654(13)
2 0.346(13)

_exptl_crystal_preparation       Luminescent,TGA
####################################################################### 
# 
# 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_znp_a
_database_code_depnum_ccdc_archive 'CCDC 2404878'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-11-24 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-11-22
_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 Zn, 2(H2 O), 2(C13 H11 N4)'
_chemical_formula_sum            'C26 H26 Br4 N8 O2 Zn'
_chemical_formula_weight         867.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.1579(2)
_cell_length_b                   20.0230(7)
_cell_length_c                   21.5485(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.1330(10)
_cell_angle_gamma                90
_cell_volume                     3080.36(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      33.04
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.644
_shelx_estimated_absorpt_T_min   0.446
_exptl_absorpt_coefficient_mu    6.025
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4043
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34082
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.390
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8228
_reflns_number_total             9384
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.657
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         9384
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.079
_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)+(0.0428P)²+1.6107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O2-H2B = O2-H2A
 0.82 with sigma of 0.01
 H2A-H2B
 1.33 with sigma of 0.02
3.a Free rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C4(H4A), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
  C13(H13), N8(H8A), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.59222(3) 0.63602(2) 0.36840(2) 0.01490(6) Uani 1 1 d . . . . .
Br2 Br 0.43239(3) 0.81118(2) 0.41859(2) 0.01558(6) Uani 1 1 d . . . . .
Br3 Br 0.73362(3) 0.80322(2) 0.27456(2) 0.02169(6) Uani 1 1 d . . . . .
Br4 Br 0.23483(3) 0.73439(2) 0.25540(2) 0.01851(6) Uani 1 1 d . . . . .
Zn1 Zn 0.50220(4) 0.74504(2) 0.32832(2) 0.01321(6) Uani 1 1 d . . . . .
O1 O 0.0472(3) 0.66893(10) 0.37668(9) 0.0234(4) Uani 1 1 d G . . . .
H1A H -0.067795 0.661521 0.366447 0.035 Uiso 1 1 d G U . . .
H1B H 0.086025 0.690114 0.345905 0.035 Uiso 1 1 d G U . . .
O2 O -0.0358(3) 0.83687(10) 0.40806(9) 0.0254(4) Uani 1 1 d D . . . .
N1 N 0.1749(3) 0.55166(10) 0.43024(9) 0.0137(4) Uani 1 1 d . . . . .
N2 N 0.1209(3) 0.49413(10) 0.40138(9) 0.0147(4) Uani 1 1 d . . . . .
N3 N 0.2418(3) 0.47385(9) 0.50001(9) 0.0136(3) Uani 1 1 d . . . . .
N4 N 0.1860(3) 0.33936(9) 0.48611(9) 0.0142(4) Uani 1 1 d . . . . .
H4 H 0.237358 0.358808 0.519769 0.017 Uiso 1 1 calc R U . . .
C1 C 0.2462(3) 0.53935(11) 0.48902(10) 0.0127(4) Uani 1 1 d . . . . .
C2 C 0.1658(3) 0.44941(11) 0.44517(10) 0.0126(4) Uani 1 1 d . . . . .
C3 C 0.3159(3) 0.58992(11) 0.53380(10) 0.0126(4) Uani 1 1 d . . . . .
C4 C 0.3659(3) 0.56966(12) 0.59516(11) 0.0162(4) Uani 1 1 d . . . . .
H4A H 0.355171 0.524108 0.606705 0.019 Uiso 1 1 calc R U . . .
C5 C 0.4308(3) 0.61656(13) 0.63867(11) 0.0183(5) Uani 1 1 d . . . . .
H5 H 0.463740 0.603121 0.680306 0.022 Uiso 1 1 calc R U . . .
C6 C 0.4483(3) 0.68335(13) 0.62188(11) 0.0182(5) Uani 1 1 d . . . . .
H6 H 0.493578 0.715231 0.651956 0.022 Uiso 1 1 calc R U . . .
C7 C 0.3995(3) 0.70322(12) 0.56125(11) 0.0166(4) Uani 1 1 d . . . . .
H7 H 0.412152 0.748753 0.549884 0.020 Uiso 1 1 calc R U . . .
C8 C 0.3321(3) 0.65698(11) 0.51693(10) 0.0144(4) Uani 1 1 d . . . . .
H8 H 0.297449 0.670863 0.475535 0.017 Uiso 1 1 calc R U . . .
C9 C 0.1330(3) 0.37777(11) 0.43653(10) 0.0134(4) Uani 1 1 d . . . . .
C10 C 0.1640(3) 0.27273(12) 0.48642(11) 0.0181(4) Uani 1 1 d . . . . .
H10 H 0.202856 0.247583 0.522444 0.022 Uiso 1 1 calc R U . . .
C11 C 0.0848(4) 0.24115(12) 0.43432(12) 0.0193(5) Uani 1 1 d . . . . .
H11 H 0.068116 0.194080 0.433912 0.023 Uiso 1 1 calc R U . . .
C12 C 0.0295(3) 0.27927(12) 0.38214(11) 0.0162(4) Uani 1 1 d . . . . .
H12 H -0.024548 0.258126 0.345679 0.019 Uiso 1 1 calc R U . . .
C13 C 0.0531(3) 0.34790(11) 0.38326(10) 0.0143(4) Uani 1 1 d . . . . .
H13 H 0.014904 0.374109 0.347851 0.017 Uiso 1 1 calc R U . . .
N5 N 0.1956(3) 1.06681(10) 0.52203(9) 0.0165(4) Uani 1 1 d . . . . .
N6 N 0.1904(3) 1.08135(10) 0.46071(9) 0.0178(4) Uani 1 1 d . . . . .
N7 N 0.2740(3) 0.97321(9) 0.47827(9) 0.0153(4) Uani 1 1 d . . . . .
N8 N 0.2769(3) 0.95051(10) 0.35142(9) 0.0175(4) Uani 1 1 d . . . . .
H8A H 0.294704 0.919322 0.380008 0.021 Uiso 1 1 calc R U . . .
C14 C 0.2449(3) 1.00262(11) 0.53216(11) 0.0146(4) Uani 1 1 d . . . . .
C15 C 0.2396(3) 1.02325(11) 0.43671(10) 0.0145(4) Uani 1 1 d . . . . .
C16 C 0.2632(3) 0.97075(12) 0.59342(11) 0.0156(4) Uani 1 1 d . . . . .
C17 C 0.2554(4) 1.00780(13) 0.64809(11) 0.0215(5) Uani 1 1 d . . . . .
H17 H 0.241000 1.054936 0.646166 0.026 Uiso 1 1 calc R U . . .
C18 C 0.2689(4) 0.97533(14) 0.70560(12) 0.0253(5) Uani 1 1 d . . . . .
H18 H 0.262697 1.000386 0.742831 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2914(4) 0.90662(15) 0.70847(13) 0.0270(6) Uani 1 1 d . . . . .
H19 H 0.299747 0.884632 0.747643 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3016(4) 0.87017(14) 0.65461(13) 0.0262(6) Uani 1 1 d . . . . .
H20 H 0.318227 0.823142 0.656920 0.031 Uiso 1 1 calc R U . . .
C21 C 0.2878(4) 0.90149(12) 0.59693(12) 0.0205(5) Uani 1 1 d . . . . .
H21 H 0.294955 0.875975 0.560013 0.025 Uiso 1 1 calc R U . . .
C22 C 0.2460(3) 1.01350(11) 0.37006(11) 0.0154(4) Uani 1 1 d . . . . .
C23 C 0.2820(4) 0.93282(12) 0.29128(12) 0.0227(5) Uani 1 1 d . . . . .
H23 H 0.303018 0.887591 0.280440 0.027 Uiso 1 1 calc R U . . .
C24 C 0.2565(4) 0.98067(13) 0.24565(11) 0.0220(5) Uani 1 1 d . . . . .
H24 H 0.259885 0.968988 0.203017 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2256(4) 1.04677(13) 0.26309(11) 0.0208(5) Uani 1 1 d . . . . .
H25 H 0.207711 1.080425 0.232157 0.025 Uiso 1 1 calc R U . . .
C26 C 0.2209(4) 1.06333(12) 0.32552(11) 0.0194(5) Uani 1 1 d . . . . .
H26 H 0.200694 1.108239 0.337586 0.023 Uiso 1 1 calc R U . . .
H2A H 0.073(2) 0.8242(19) 0.4118(17) 0.053(12) Uiso 1 1 d D . . . .
H2B H -0.081(6) 0.827(3) 0.3733(11) 0.097(19) Uiso 1 1 d D . . . .
H5A H 0.162(5) 1.0980(17) 0.5485(16) 0.030(9) Uiso 1 1 d . . . . .
H1 H 0.155(4) 0.5893(15) 0.4085(15) 0.022(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Zn1 2.4179(3) . ?
Br2 Zn1 2.4346(3) . ?
Br3 Zn1 2.3915(4) . ?
Br4 Zn1 2.3966(3) . ?
O1 H1A 0.8499 . ?
O1 H1B 0.8504 . ?
O2 H2A 0.817(10) . ?
O2 H2B 0.820(10) . ?
N1 N2 1.352(3) . ?
N1 C1 1.354(3) . ?
N1 H1 0.89(3) . ?
N2 C2 1.324(3) . ?
N3 C1 1.334(3) . ?
N3 C2 1.356(3) . ?
N4 H4 0.8800 . ?
N4 C9 1.348(3) . ?
N4 C10 1.343(3) . ?
C1 C3 1.461(3) . ?
C2 C9 1.463(3) . ?
C3 C4 1.405(3) . ?
C3 C8 1.398(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9500 . ?
N5 N6 1.351(3) . ?
N5 C14 1.346(3) . ?
N5 H5A 0.89(3) . ?
N6 C15 1.331(3) . ?
N7 C14 1.332(3) . ?
N7 C15 1.355(3) . ?
N8 H8A 0.8800 . ?
N8 C22 1.347(3) . ?
N8 C23 1.346(3) . ?
C14 C16 1.464(3) . ?
C15 C22 1.453(3) . ?
C16 C17 1.397(3) . ?
C16 C21 1.399(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9500 . ?
C22 C26 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Zn1 Br2 105.685(12) . . ?
Br3 Zn1 Br1 115.899(14) . . ?
Br3 Zn1 Br2 108.134(13) . . ?
Br3 Zn1 Br4 105.905(13) . . ?
Br4 Zn1 Br1 109.487(13) . . ?
Br4 Zn1 Br2 111.842(13) . . ?
H1A O1 H1B 104.5 . . ?
H2A O2 H2B 109(2) . . ?
N2 N1 C1 110.56(18) . . ?
N2 N1 H1 117(2) . . ?
C1 N1 H1 133(2) . . ?
C2 N2 N1 101.64(18) . . ?
C1 N3 C2 102.32(18) . . ?
C9 N4 H4 118.5 . . ?
C10 N4 H4 118.5 . . ?
C10 N4 C9 122.9(2) . . ?
N1 C1 C3 125.4(2) . . ?
N3 C1 N1 109.46(19) . . ?
N3 C1 C3 125.1(2) . . ?
N2 C2 N3 116.0(2) . . ?
N2 C2 C9 123.0(2) . . ?
N3 C2 C9 121.0(2) . . ?
C4 C3 C1 118.2(2) . . ?
C8 C3 C1 121.6(2) . . ?
C8 C3 C4 120.1(2) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(2) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 H8 120.3 . . ?
C7 C8 C3 119.5(2) . . ?
C7 C8 H8 120.3 . . ?
N4 C9 C2 115.1(2) . . ?
N4 C9 C13 119.2(2) . . ?
C13 C9 C2 125.7(2) . . ?
N4 C10 H10 120.2 . . ?
N4 C10 C11 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 118.9(2) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C9 C13 C12 119.1(2) . . ?
C9 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
N6 N5 H5A 119(2) . . ?
C14 N5 N6 110.66(19) . . ?
C14 N5 H5A 130(2) . . ?
C15 N6 N5 101.67(18) . . ?
C14 N7 C15 102.54(19) . . ?
C22 N8 H8A 118.3 . . ?
C23 N8 H8A 118.3 . . ?
C23 N8 C22 123.4(2) . . ?
N5 C14 C16 124.6(2) . . ?
N7 C14 N5 109.6(2) . . ?
N7 C14 C16 125.8(2) . . ?
N6 C15 N7 115.5(2) . . ?
N6 C15 C22 122.0(2) . . ?
N7 C15 C22 122.5(2) . . ?
C17 C16 C14 121.5(2) . . ?
C17 C16 C21 119.6(2) . . ?
C21 C16 C14 118.9(2) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.8(2) . . ?
C20 C21 H21 120.1 . . ?
N8 C22 C15 116.0(2) . . ?
N8 C22 C26 118.9(2) . . ?
C26 C22 C15 125.1(2) . . ?
N8 C23 H23 120.2 . . ?
N8 C23 C24 119.6(2) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.9(2) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 119.9 . . ?
C22 C26 C25 119.2(2) . . ?
C22 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N2 C2 N3 0.9(3) . . . . ?
N1 N2 C2 C9 179.6(2) . . . . ?
N1 C1 C3 C4 173.0(2) . . . . ?
N1 C1 C3 C8 -6.6(3) . . . . ?
N2 N1 C1 N3 0.4(3) . . . . ?
N2 N1 C1 C3 -179.2(2) . . . . ?
N2 C2 C9 N4 -179.5(2) . . . . ?
N2 C2 C9 C13 0.0(4) . . . . ?
N3 C1 C3 C4 -6.5(3) . . . . ?
N3 C1 C3 C8 173.9(2) . . . . ?
N3 C2 C9 N4 -0.9(3) . . . . ?
N3 C2 C9 C13 178.6(2) . . . . ?
N4 C9 C13 C12 0.0(3) . . . . ?
N4 C10 C11 C12 0.1(4) . . . . ?
C1 N1 N2 C2 -0.7(2) . . . . ?
C1 N3 C2 N2 -0.7(3) . . . . ?
C1 N3 C2 C9 -179.4(2) . . . . ?
C1 C3 C4 C5 -179.5(2) . . . . ?
C1 C3 C8 C7 -179.9(2) . . . . ?
C2 N3 C1 N1 0.2(2) . . . . ?
C2 N3 C1 C3 179.7(2) . . . . ?
C2 C9 C13 C12 -179.5(2) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C3 C8 C7 0.5(3) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C5 C6 C7 C8 0.3(4) . . . . ?
C6 C7 C8 C3 -0.7(3) . . . . ?
C8 C3 C4 C5 0.1(3) . . . . ?
C9 N4 C10 C11 0.3(4) . . . . ?
C10 N4 C9 C2 179.2(2) . . . . ?
C10 N4 C9 C13 -0.3(3) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C11 C12 C13 C9 0.4(3) . . . . ?
N5 N6 C15 N7 0.4(3) . . . . ?
N5 N6 C15 C22 177.3(2) . . . . ?
N5 C14 C16 C17 -9.1(4) . . . . ?
N5 C14 C16 C21 170.5(2) . . . . ?
N6 N5 C14 N7 0.2(3) . . . . ?
N6 N5 C14 C16 -179.8(2) . . . . ?
N6 C15 C22 N8 -172.7(2) . . . . ?
N6 C15 C22 C26 6.6(4) . . . . ?
N7 C14 C16 C17 170.9(2) . . . . ?
N7 C14 C16 C21 -9.5(4) . . . . ?
N7 C15 C22 N8 4.0(3) . . . . ?
N7 C15 C22 C26 -176.8(2) . . . . ?
N8 C22 C26 C25 0.9(4) . . . . ?
N8 C23 C24 C25 -0.1(4) . . . . ?
C14 N5 N6 C15 -0.3(3) . . . . ?
C14 N7 C15 N6 -0.4(3) . . . . ?
C14 N7 C15 C22 -177.2(2) . . . . ?
C14 C16 C17 C18 178.5(2) . . . . ?
C14 C16 C21 C20 -178.7(2) . . . . ?
C15 N7 C14 N5 0.1(3) . . . . ?
C15 N7 C14 C16 -179.9(2) . . . . ?
C15 C22 C26 C25 -178.3(2) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C17 C16 C21 C20 0.9(4) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C19 C20 C21 C16 0.0(4) . . . . ?
C21 C16 C17 C18 -1.1(4) . . . . ?
C22 N8 C23 C24 0.7(4) . . . . ?
C23 N8 C22 C15 178.2(2) . . . . ?
C23 N8 C22 C26 -1.1(4) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C22 -0.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2404877'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-11-24 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2021-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, H2 O, C13 H11 N4'
_chemical_formula_sum            'C13 H13 Br N4 O'
_chemical_formula_weight         321.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3309(4)
_cell_length_b                   9.2987(5)
_cell_length_c                   11.2602(6)
_cell_angle_alpha                70.319(2)
_cell_angle_beta                 87.677(2)
_cell_angle_gamma                68.271(2)
_cell_volume                     668.27(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5158
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.749
_shelx_estimated_absorpt_T_min   0.656
_exptl_absorpt_coefficient_mu    3.073
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5919
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelograme
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10136
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.930
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2806
_reflns_number_total             3318
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      0.993
_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)+(0.0228P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0658
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C4(H4A), C13(H13), C7(H7), C9(H9), C12(H12), C6(H6), C5(H5),
 C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.32102(3) 0.79642(2) 0.14890(2) 0.02568(7) Uani 1 1 d . . . . .
O1W O 0.1341(3) 0.16102(17) 0.91140(14) 0.0300(3) Uani 1 1 d . . . . .
H1WA H 0.0173 0.1603 0.9021 0.045 Uiso 1 1 d G . . . .
H1WB H 0.2014 0.0641 0.9662 0.045 Uiso 1 1 d G . . . .
N3 N 0.2221(3) 0.30420(17) 0.66992(15) 0.0202(3) Uani 1 1 d . . . . .
H3 H 0.2015 0.2642 0.7497 0.024 Uiso 1 1 calc R . . . .
N4 N 0.3440(2) 0.41745(17) 0.26620(15) 0.0189(3) Uani 1 1 d . . . . .
H4 H 0.3313 0.5107 0.2758 0.023 Uiso 1 1 calc R . . . .
N1 N 0.2559(2) 0.47903(17) 0.49112(15) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.2605(3) 0.22036(17) 0.58836(15) 0.0211(3) Uani 1 1 d . . . . .
C3 C 0.3221(3) 0.2961(2) 0.36631(17) 0.0175(4) Uani 1 1 d . . . . .
C1 C 0.2797(3) 0.3316(2) 0.48280(17) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.2197(3) 0.4585(2) 0.61136(16) 0.0172(3) Uani 1 1 d . . . . .
C8 C 0.1815(3) 0.58189(19) 0.67231(17) 0.0173(3) Uani 1 1 d . . . . .
C4 C 0.3438(3) 0.1494(2) 0.35042(19) 0.0216(4) Uani 1 1 d . . . . .
H4A H 0.3303 0.0619 0.4193 0.026 Uiso 1 1 calc R . . . .
C13 C 0.1446(3) 0.5497(2) 0.79876(18) 0.0217(4) Uani 1 1 d . . . . .
H13 H 0.1462 0.4440 0.8487 0.026 Uiso 1 1 calc R . . . .
C7 C 0.3842(3) 0.4015(2) 0.15297(19) 0.0234(4) Uani 1 1 d . . . . .
H7 H 0.3976 0.4903 0.0853 0.028 Uiso 1 1 calc R . . . .
C9 C 0.1809(3) 0.7383(2) 0.59888(19) 0.0218(4) Uani 1 1 d . . . . .
H9 H 0.2055 0.7619 0.5123 0.026 Uiso 1 1 calc R . . . .
C12 C 0.1055(3) 0.6705(2) 0.85248(19) 0.0241(4) Uani 1 1 d . . . . .
H12 H 0.0783 0.6482 0.9386 0.029 Uiso 1 1 calc R . . . .
C6 C 0.4060(3) 0.2580(2) 0.1342(2) 0.0268(4) Uani 1 1 d . . . . .
H6 H 0.4348 0.2462 0.0542 0.032 Uiso 1 1 calc R . . . .
C5 C 0.3850(3) 0.1301(2) 0.2349(2) 0.0247(4) Uani 1 1 d . . . . .
H5 H 0.3989 0.0296 0.2241 0.030 Uiso 1 1 calc R . . . .
C10 C 0.1439(3) 0.8574(2) 0.6544(2) 0.0253(4) Uani 1 1 d . . . . .
H10 H 0.1446 0.9627 0.6054 0.030 Uiso 1 1 calc R . . . .
C11 C 0.1060(3) 0.8253(2) 0.7800(2) 0.0264(4) Uani 1 1 d . . . . .
H11 H 0.0804 0.9082 0.8168 0.032 Uiso 1 1 calc R . . . .


_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
O1W H1WA 0.8698 . ?
O1W H1WB 0.8700 . ?
N3 H3 0.8800 . ?
N3 N2 1.352(2) . ?
N3 C2 1.356(2) . ?
N4 H4 0.8800 . ?
N4 C3 1.353(2) . ?
N4 C7 1.341(3) . ?
N1 C1 1.352(2) . ?
N1 C2 1.332(2) . ?
N2 C1 1.330(2) . ?
C3 C1 1.452(3) . ?
C3 C4 1.386(2) . ?
C2 C8 1.464(2) . ?
C8 C13 1.390(3) . ?
C8 C9 1.409(2) . ?
C4 H4A 0.9500 . ?
C4 C5 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.384(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.371(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.397(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.392(3) . ?
C5 H5 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1WA O1W H1WB 104.5 . . ?
N2 N3 H3 124.8 . . ?
N2 N3 C2 110.45(15) . . ?
C2 N3 H3 124.8 . . ?
C3 N4 H4 118.6 . . ?
C7 N4 H4 118.6 . . ?
C7 N4 C3 122.74(16) . . ?
C2 N1 C1 102.76(14) . . ?
C1 N2 N3 101.72(13) . . ?
N4 C3 C1 116.31(15) . . ?
N4 C3 C4 118.16(17) . . ?
C4 C3 C1 125.53(16) . . ?
N1 C1 C3 122.53(16) . . ?
N2 C1 N1 115.71(17) . . ?
N2 C1 C3 121.76(15) . . ?
N3 C2 C8 124.56(16) . . ?
N1 C2 N3 109.36(16) . . ?
N1 C2 C8 126.08(15) . . ?
C13 C8 C2 122.18(15) . . ?
C13 C8 C9 119.58(17) . . ?
C9 C8 C2 118.24(17) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 C3 120.21(17) . . ?
C5 C4 H4A 119.9 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.51(16) . . ?
C12 C13 H13 119.7 . . ?
N4 C7 H7 119.8 . . ?
N4 C7 C6 120.46(17) . . ?
C6 C7 H7 119.8 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.25(18) . . ?
C10 C9 H9 120.4 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 119.95(19) . . ?
C11 C12 H12 120.0 . . ?
C7 C6 H6 120.7 . . ?
C7 C6 C5 118.60(19) . . ?
C5 C6 H6 120.7 . . ?
C4 C5 C6 119.83(18) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.00(17) . . ?
C11 C10 H10 119.5 . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.70(18) . . ?
C10 C11 H11 120.2 . . ?

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
N3 N2 C1 N1 -0.2(2) . . . . ?
N3 N2 C1 C3 -179.78(17) . . . . ?
N3 C2 C8 C13 0.4(3) . . . . ?
N3 C2 C8 C9 -179.06(18) . . . . ?
N4 C3 C1 N1 2.3(3) . . . . ?
N4 C3 C1 N2 -178.14(17) . . . . ?
N4 C3 C4 C5 -0.5(3) . . . . ?
N4 C7 C6 C5 0.2(3) . . . . ?
N1 C2 C8 C13 179.86(18) . . . . ?
N1 C2 C8 C9 0.4(3) . . . . ?
N2 N3 C2 N1 0.1(2) . . . . ?
N2 N3 C2 C8 179.65(17) . . . . ?
C3 N4 C7 C6 -0.3(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C1 N1 C2 N3 -0.2(2) . . . . ?
C1 N1 C2 C8 -179.73(18) . . . . ?
C1 C3 C4 C5 -179.73(19) . . . . ?
C2 N3 N2 C1 0.0(2) . . . . ?
C2 N1 C1 N2 0.2(2) . . . . ?
C2 N1 C1 C3 179.84(18) . . . . ?
C2 C8 C13 C12 -178.83(18) . . . . ?
C2 C8 C9 C10 179.65(19) . . . . ?
C8 C13 C12 C11 -1.0(3) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C4 C3 C1 N1 -178.47(19) . . . . ?
C4 C3 C1 N2 1.1(3) . . . . ?
C13 C8 C9 C10 0.2(3) . . . . ?
C13 C12 C11 C10 0.6(3) . . . . ?
C7 N4 C3 C1 179.77(19) . . . . ?
C7 N4 C3 C4 0.5(3) . . . . ?
C7 C6 C5 C4 -0.2(3) . . . . ?
C9 C8 C13 C12 0.6(3) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2404876'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2024-11-24 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-11-21
_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         'C26 H20 Cl2 Mn N8, H2 O'
_chemical_formula_sum            'C26 H22 Cl2 Mn N8 O'
_chemical_formula_weight         588.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.7337(11)
_cell_length_b                   16.123(2)
_cell_length_c                   18.235(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.136(5)
_cell_angle_gamma                90
_cell_volume                     2565.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1341
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.29
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1816
_diffrn_reflns_av_unetI/netI     0.1356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25941
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         2.235
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2925
_reflns_number_total             4377
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    ?
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4377
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0942
_refine_ls_restrained_S_all      1.066
_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)+(0.0925P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2109
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1WA-H4
 2.1 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C21) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Free rotating group:
 O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N8(H8), C14(H14), C12(H12), C1(H1), C15(H15), C9(H9), C17(H17),
 C26(H26), C22(H22), C4(H4A), C13(H13), C23(H23), C24(H24), C16(H16), C25(H25),
 C11(H11), C3(H3), C2(H2), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.41372(12) 0.27238(6) 0.25001(6) 0.0126(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1897(2) 0.18053(10) 0.27578(10) 0.0161(4) Uani 1 1 d . . . . .
Cl2 Cl 0.5939(2) 0.16402(11) 0.21829(10) 0.0205(5) Uani 1 1 d . . . . .
O1W O 0.0798(6) 0.6563(3) 0.3462(3) 0.0230(12) Uani 1 1 d G . . . .
H1WA H 0.162842 0.671679 0.325063 0.034 Uiso 1 1 d DG U . . .
H1WB H 0.015259 0.645167 0.309997 0.034 Uiso 1 1 d G U . . .
N2 N 0.2927(7) 0.3784(4) 0.3051(3) 0.0152(14) Uani 1 1 d . . . . .
N5 N 0.3376(6) 0.2980(3) 0.1300(3) 0.0143(13) Uani 1 1 d . . . . .
N4 N 0.2091(7) 0.4963(4) 0.3440(3) 0.0150(13) Uani 1 1 d . . . . .
H4 H 0.158338 0.543400 0.344469 0.018 Uiso 1 1 calc DR U . . .
N8 N 0.6289(7) 0.5112(3) 0.1921(3) 0.0154(14) Uani 1 1 d . . . . .
H8 H 0.676088 0.558734 0.200127 0.018 Uiso 1 1 calc R U . . .
N7 N 0.5354(7) 0.4942(3) 0.1318(3) 0.0159(14) Uani 1 1 d . . . . .
N6 N 0.5535(6) 0.3840(4) 0.2090(3) 0.0150(14) Uani 1 1 d . . . . .
N1 N 0.4999(7) 0.2738(3) 0.3715(3) 0.0163(14) Uani 1 1 d . . . . .
N3 N 0.3034(7) 0.4684(4) 0.4001(3) 0.0198(15) Uani 1 1 d . . . . .
C19 C 0.4950(8) 0.4164(4) 0.1451(4) 0.0114(15) Uani 1 1 d . . . . .
C20 C 0.6385(8) 0.4454(4) 0.2373(4) 0.0113(15) Uani 1 1 d . U . . .
C18 C 0.3895(8) 0.3670(4) 0.0978(4) 0.0143(16) Uani 1 1 d . U . . .
C7 C 0.2043(8) 0.4425(4) 0.2886(4) 0.0131(15) Uani 1 1 d . . . . .
C6 C 0.3523(8) 0.3980(4) 0.3738(4) 0.0143(16) Uani 1 1 d . U . . .
C21 C 0.7256(8) 0.4433(4) 0.3075(4) 0.0134(15) Uani 1 1 d . U . . .
C14 C 0.2451(8) 0.2483(4) 0.0889(4) 0.0163(16) Uani 1 1 d . . . . .
H14 H 0.205740 0.199855 0.111146 0.020 Uiso 1 1 calc R U . . .
C5 C 0.4630(8) 0.3408(4) 0.4114(4) 0.0138(16) Uani 1 1 d . . . . .
C12 C 0.0208(9) 0.5361(5) 0.1175(4) 0.0245(19) Uani 1 1 d . . . . .
H12 H 0.017275 0.587678 0.092363 0.029 Uiso 1 1 calc R U . . .
C8 C 0.1151(8) 0.4523(4) 0.2190(4) 0.0152(16) Uani 1 1 d . . . . .
C1 C 0.5921(8) 0.2166(4) 0.4031(4) 0.0178(17) Uani 1 1 d . . . . .
H1 H 0.620084 0.169260 0.375532 0.021 Uiso 1 1 calc R U . . .
C15 C 0.2042(8) 0.2635(5) 0.0165(4) 0.0179(17) Uani 1 1 d . . . . .
H15 H 0.140990 0.225709 -0.010744 0.022 Uiso 1 1 calc R U . . .
C9 C 0.0364(8) 0.3854(5) 0.1888(4) 0.0202(17) Uani 1 1 d . . . . .
H9 H 0.040407 0.333702 0.213701 0.024 Uiso 1 1 calc R U . . .
C17 C 0.3514(8) 0.3882(4) 0.0259(4) 0.0166(16) Uani 1 1 d . . . . .
H17 H 0.388590 0.438043 0.005136 0.020 Uiso 1 1 calc R U . . .
C26 C 0.7270(8) 0.5104(5) 0.3548(4) 0.0191(17) Uani 1 1 d . . . . .
H26 H 0.675313 0.560201 0.341063 0.023 Uiso 1 1 calc R U . . .
C22 C 0.8050(8) 0.3696(5) 0.3275(4) 0.0215(18) Uani 1 1 d . . . . .
H22 H 0.803248 0.323255 0.295228 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5167(8) 0.3545(5) 0.4829(4) 0.0192(17) Uani 1 1 d . . . . .
H4A H 0.490070 0.403152 0.508840 0.023 Uiso 1 1 calc R U . . .
C13 C 0.1041(9) 0.5283(5) 0.1838(4) 0.0207(18) Uani 1 1 d . . . . .
H13 H 0.153676 0.575440 0.205075 0.025 Uiso 1 1 calc R U . . .
C23 C 0.8838(8) 0.3656(5) 0.3931(4) 0.0214(18) Uani 1 1 d . . . . .
H23 H 0.939153 0.316734 0.406165 0.026 Uiso 1 1 calc R U . . .
C24 C 0.8840(9) 0.4328(5) 0.4416(4) 0.0254(19) Uani 1 1 d . . . . .
H24 H 0.938679 0.429152 0.487494 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2571(8) 0.3347(5) -0.0155(4) 0.0199(18) Uani 1 1 d . . . . .
H16 H 0.229704 0.347234 -0.065157 0.024 Uiso 1 1 calc R U . . .
C25 C 0.8047(9) 0.5047(5) 0.4228(4) 0.0242(19) Uani 1 1 d . . . . .
H25 H 0.803292 0.549878 0.456192 0.029 Uiso 1 1 calc R U . . .
C11 C -0.0572(9) 0.4675(5) 0.0885(4) 0.0238(19) Uani 1 1 d . . . . .
H11 H -0.117136 0.473061 0.044229 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6115(9) 0.2937(5) 0.5153(4) 0.0247(19) Uani 1 1 d . . . . .
H3 H 0.650366 0.299838 0.564374 0.030 Uiso 1 1 calc R U . . .
C2 C 0.6476(9) 0.2246(5) 0.4746(4) 0.0251(19) Uani 1 1 d . . . . .
H2 H 0.710788 0.182469 0.495960 0.030 Uiso 1 1 calc R U . . .
C10 C -0.0483(9) 0.3917(5) 0.1233(4) 0.0207(18) Uani 1 1 d . . . . .
H10 H -0.099352 0.344605 0.102733 0.025 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 Cl1 2.512(2) . ?
Mn1 Cl2 2.436(2) . ?
Mn1 N2 2.264(6) . ?
Mn1 N5 2.301(6) . ?
Mn1 N6 2.315(6) . ?
Mn1 N1 2.314(6) . ?
O1W H1WA 0.8701 . ?
O1W H1WB 0.8701 . ?
N2 C7 1.318(9) . ?
N2 C6 1.376(8) . ?
N5 C18 1.344(9) . ?
N5 C14 1.346(9) . ?
N4 H4 0.8800 . ?
N4 N3 1.364(8) . ?
N4 C7 1.331(9) . ?
N8 H8 0.8800 . ?
N8 N7 1.372(8) . ?
N8 C20 1.344(9) . ?
N7 C19 1.327(9) . ?
N6 C19 1.359(8) . ?
N6 C20 1.329(9) . ?
N1 C5 1.348(9) . ?
N1 C1 1.340(9) . ?
N3 C6 1.310(9) . ?
C19 C18 1.473(9) . ?
C20 C21 1.466(9) . ?
C18 C17 1.384(10) . ?
C7 C8 1.473(9) . ?
C6 C5 1.485(10) . ?
C21 C26 1.384(10) . ?
C21 C22 1.418(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(10) . ?
C5 C4 1.387(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(10) . ?
C12 C11 1.393(11) . ?
C8 C9 1.382(10) . ?
C8 C13 1.384(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.395(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.394(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.360(10) . ?
C4 H4A 0.9500 . ?
C4 C3 1.400(11) . ?
C13 H13 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.398(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(11) . ?
C16 H16 0.9500 . ?
C25 H25 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.378(11) . ?
C3 H3 0.9500 . ?
C3 C2 1.381(12) . ?
C2 H2 0.9500 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Mn1 Cl1 97.84(7) . . ?
N2 Mn1 Cl1 88.98(16) . . ?
N2 Mn1 Cl2 164.43(15) . . ?
N2 Mn1 N5 99.4(2) . . ?
N2 Mn1 N6 79.4(2) . . ?
N2 Mn1 N1 73.0(2) . . ?
N5 Mn1 Cl1 94.85(15) . . ?
N5 Mn1 Cl2 93.98(15) . . ?
N5 Mn1 N6 71.95(19) . . ?
N5 Mn1 N1 168.9(2) . . ?
N6 Mn1 Cl1 160.50(15) . . ?
N6 Mn1 Cl2 97.35(16) . . ?
N1 Mn1 Cl1 93.12(16) . . ?
N1 Mn1 Cl2 92.54(16) . . ?
N1 Mn1 N6 98.3(2) . . ?
H1WA O1W H1WB 104.5 . . ?
C7 N2 Mn1 140.3(5) . . ?
C7 N2 C6 103.1(6) . . ?
C6 N2 Mn1 114.2(4) . . ?
C18 N5 Mn1 118.3(4) . . ?
C18 N5 C14 117.1(6) . . ?
C14 N5 Mn1 124.6(5) . . ?
N3 N4 H4 124.6 . . ?
C7 N4 H4 124.6 . . ?
C7 N4 N3 110.8(6) . . ?
N7 N8 H8 124.6 . . ?
C20 N8 H8 124.6 . . ?
C20 N8 N7 110.8(5) . . ?
C19 N7 N8 101.4(5) . . ?
C19 N6 Mn1 113.0(4) . . ?
C20 N6 Mn1 138.4(5) . . ?
C20 N6 C19 103.5(6) . . ?
C5 N1 Mn1 116.6(4) . . ?
C1 N1 Mn1 125.0(5) . . ?
C1 N1 C5 118.2(6) . . ?
C6 N3 N4 102.0(6) . . ?
N7 C19 N6 115.2(6) . . ?
N7 C19 C18 124.7(6) . . ?
N6 C19 C18 120.1(6) . . ?
N8 C20 C21 124.8(6) . . ?
N6 C20 N8 109.2(6) . . ?
N6 C20 C21 125.9(6) . . ?
N5 C18 C19 113.9(6) . . ?
N5 C18 C17 123.1(6) . . ?
C17 C18 C19 123.0(6) . . ?
N2 C7 N4 109.6(6) . . ?
N2 C7 C8 124.6(6) . . ?
N4 C7 C8 125.8(6) . . ?
N2 C6 C5 119.7(6) . . ?
N3 C6 N2 114.5(6) . . ?
N3 C6 C5 125.8(6) . . ?
C26 C21 C20 121.3(6) . . ?
C26 C21 C22 120.2(6) . . ?
C22 C21 C20 118.4(6) . . ?
N5 C14 H14 118.1 . . ?
N5 C14 C15 123.8(7) . . ?
C15 C14 H14 118.1 . . ?
N1 C5 C6 114.5(6) . . ?
N1 C5 C4 123.7(7) . . ?
C4 C5 C6 121.8(7) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(7) . . ?
C9 C8 C7 119.9(6) . . ?
C9 C8 C13 118.8(7) . . ?
C13 C8 C7 121.3(6) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(7) . . ?
C2 C1 H1 119.2 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.5(7) . . ?
C16 C15 H15 120.8 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(7) . . ?
C10 C9 H9 119.0 . . ?
C18 C17 H17 120.8 . . ?
C18 C17 C16 118.4(7) . . ?
C16 C17 H17 120.8 . . ?
C21 C26 H26 120.2 . . ?
C21 C26 C25 119.7(7) . . ?
C25 C26 H26 120.2 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.5(7) . . ?
C23 C22 H22 120.3 . . ?
C5 C4 H4A 121.3 . . ?
C5 C4 C3 117.4(7) . . ?
C3 C4 H4A 121.3 . . ?
C12 C13 H13 119.8 . . ?
C8 C13 C12 120.4(7) . . ?
C8 C13 H13 119.8 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(7) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(7) . . ?
C25 C24 H24 119.9 . . ?
C15 C16 C17 119.2(7) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.8(7) . . ?
C24 C25 H25 120.1 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.7(7) . . ?
C10 C11 H11 119.6 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.7(7) . . ?
C2 C3 H3 120.6 . . ?
C1 C2 C3 120.3(7) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.7(7) . . ?
C11 C10 H10 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 N2 C7 N4 -160.9(5) . . . . ?
Mn1 N2 C7 C8 18.8(12) . . . . ?
Mn1 N2 C6 N3 167.5(5) . . . . ?
Mn1 N2 C6 C5 -12.3(8) . . . . ?
Mn1 N5 C18 C19 1.9(8) . . . . ?
Mn1 N5 C18 C17 179.7(5) . . . . ?
Mn1 N5 C14 C15 -178.1(5) . . . . ?
Mn1 N6 C19 N7 158.4(5) . . . . ?
Mn1 N6 C19 C18 -19.0(8) . . . . ?
Mn1 N6 C20 N8 -150.2(5) . . . . ?
Mn1 N6 C20 C21 28.0(11) . . . . ?
Mn1 N1 C5 C6 8.8(8) . . . . ?
Mn1 N1 C5 C4 -174.3(5) . . . . ?
Mn1 N1 C1 C2 175.4(5) . . . . ?
N2 C7 C8 C9 42.7(11) . . . . ?
N2 C7 C8 C13 -139.5(8) . . . . ?
N2 C6 C5 N1 2.3(9) . . . . ?
N2 C6 C5 C4 -174.7(6) . . . . ?
N5 C18 C17 C16 -1.2(11) . . . . ?
N5 C14 C15 C16 -1.9(11) . . . . ?
N4 N3 C6 N2 -1.3(8) . . . . ?
N4 N3 C6 C5 178.5(6) . . . . ?
N4 C7 C8 C9 -137.7(8) . . . . ?
N4 C7 C8 C13 40.2(11) . . . . ?
N8 N7 C19 N6 1.0(8) . . . . ?
N8 N7 C19 C18 178.3(6) . . . . ?
N8 C20 C21 C26 40.5(11) . . . . ?
N8 C20 C21 C22 -141.7(7) . . . . ?
N7 N8 C20 N6 -0.1(8) . . . . ?
N7 N8 C20 C21 -178.3(6) . . . . ?
N7 C19 C18 N5 -165.2(7) . . . . ?
N7 C19 C18 C17 16.9(11) . . . . ?
N6 C19 C18 N5 11.9(9) . . . . ?
N6 C19 C18 C17 -165.9(7) . . . . ?
N6 C20 C21 C26 -137.5(8) . . . . ?
N6 C20 C21 C22 40.3(10) . . . . ?
N1 C5 C4 C3 -1.5(11) . . . . ?
N1 C1 C2 C3 -1.5(11) . . . . ?
N3 N4 C7 N2 0.0(8) . . . . ?
N3 N4 C7 C8 -179.7(6) . . . . ?
N3 C6 C5 N1 -177.4(7) . . . . ?
N3 C6 C5 C4 5.5(11) . . . . ?
C19 N6 C20 N8 0.6(8) . . . . ?
C19 N6 C20 C21 178.9(7) . . . . ?
C19 C18 C17 C16 176.5(6) . . . . ?
C20 N8 N7 C19 -0.5(7) . . . . ?
C20 N6 C19 N7 -1.0(8) . . . . ?
C20 N6 C19 C18 -178.5(6) . . . . ?
C20 C21 C26 C25 176.7(7) . . . . ?
C20 C21 C22 C23 -178.5(7) . . . . ?
C18 N5 C14 C15 1.3(10) . . . . ?
C18 C17 C16 C15 0.6(11) . . . . ?
C7 N2 C6 N3 1.3(8) . . . . ?
C7 N2 C6 C5 -178.5(6) . . . . ?
C7 N4 N3 C6 0.7(8) . . . . ?
C7 C8 C9 C10 -179.7(7) . . . . ?
C7 C8 C13 C12 179.2(7) . . . . ?
C6 N2 C7 N4 -0.8(8) . . . . ?
C6 N2 C7 C8 178.9(7) . . . . ?
C6 C5 C4 C3 175.2(6) . . . . ?
C21 C26 C25 C24 2.0(12) . . . . ?
C21 C22 C23 C24 1.5(11) . . . . ?
C14 N5 C18 C19 -177.6(6) . . . . ?
C14 N5 C18 C17 0.3(10) . . . . ?
C14 C15 C16 C17 0.8(11) . . . . ?
C5 N1 C1 C2 0.7(10) . . . . ?
C5 C4 C3 C2 0.7(10) . . . . ?
C12 C11 C10 C9 1.7(12) . . . . ?
C8 C9 C10 C11 -1.8(11) . . . . ?
C1 N1 C5 C6 -176.1(6) . . . . ?
C1 N1 C5 C4 0.8(10) . . . . ?
C9 C8 C13 C12 -2.9(12) . . . . ?
C26 C21 C22 C23 -0.7(11) . . . . ?
C22 C21 C26 C25 -1.1(11) . . . . ?
C22 C23 C24 C25 -0.6(12) . . . . ?
C4 C3 C2 C1 0.7(11) . . . . ?
C13 C12 C11 C10 -2.3(12) . . . . ?
C13 C8 C9 C10 2.4(11) . . . . ?
C23 C24 C25 C26 -1.2(12) . . . . ?
C11 C12 C13 C8 2.9(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent,TGA
