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#$Date: 2025-04-05 05:58:28 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/74/7717457.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717457
loop_
_publ_author_name
'Kunert, Romain'
'Martelino, Diego'
'Mahato, Samyadeb'
'Hein, Nicholas M.'
'Pulfer, Jason'
'Philouze, Christian'
'Jarjayes, Olivier'
'Thomas, Fabrice'
'Storr, Tim'
_publ_section_title
;
 Investigating the formation of metal nitride complexes employing a
 tetradentate bis-carbene bis-phenolate ligand.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              616
_journal_page_last               630
_journal_paper_doi               10.1039/d4dt01765j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C35 H46 Br0.027 Mn N6.966 O2'
_chemical_formula_sum            'C35 H46 Br0.03 Mn N6.97 O2'
_chemical_formula_weight         653.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2024-04-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2024-05-30 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.347(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6595(7)
_cell_length_b                   9.0777(5)
_cell_length_c                   25.7615(13)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.47
_cell_measurement_theta_min      2.38
_cell_volume                     3662.0(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29267
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        22.533
_diffrn_reflns_theta_max         22.533
_diffrn_reflns_theta_min         1.526
_diffrn_source_current           0.99
_diffrn_source_power             0.0495
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6704
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1214 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.9001.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       blade
_exptl_crystal_F_000             1387
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.00059(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         4778
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0331
_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)+(0.0309P)²+1.8911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3777
_reflns_number_total             4778
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01765j3.cif
_cod_data_source_block           ts011_0m
_cod_depositor_comments
'Adding full bibliography for 7717456--7717459.cif.'
_cod_database_code               7717457
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.857
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Br2-Mn1
 2.55 with sigma of 0.01
3. Rigid bond restraints
 H3, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3, N2, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Rigid body (RIGU) restrains
 H3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3, N2, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N1)=Sof(N2)=Sof(N3)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C15(H15), C13(H13), C14(H14), C19(H19)
6.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C21(H21A,H21B,H21C), C33(H33A,H33B,H33C), C27(H27A,H27B,H27C), C23(H23A,
 H23B,H23C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.64301(2) 0.83162(4) 0.08969(2) 0.01561(13) Uani 1 1 d D . . . .
O2 O 0.52864(9) 0.77685(18) 0.10152(6) 0.0199(4) Uani 1 1 d . . . . .
N4 N 0.82473(11) 0.9061(2) 0.12274(7) 0.0167(5) Uani 1 1 d . . . . .
N6 N 0.63755(11) 1.1330(2) 0.03782(7) 0.0140(5) Uani 1 1 d . . . . .
N5 N 0.77719(11) 1.0660(2) 0.06802(7) 0.0175(5) Uani 1 1 d . . . . .
O1 O 0.68791(9) 0.71020(18) 0.14277(6) 0.0204(4) Uani 1 1 d . . . . .
C9 C 0.45319(14) 0.8451(3) 0.10233(9) 0.0158(6) Uani 1 1 d . . . . .
C10 C 0.38090(14) 0.7704(3) 0.12325(9) 0.0170(6) Uani 1 1 d . . . . .
N7 N 0.51163(11) 1.0662(2) 0.06043(7) 0.0141(5) Uani 1 1 d . . . . .
N1 N 0.6676(2) 0.6993(5) 0.02414(13) 0.0276(9) Uani 0.989(7) 1 d . U P A 1
C8 C 0.44105(13) 0.9878(3) 0.08313(9) 0.0145(6) Uani 1 1 d . . . . .
C6 C 0.83673(14) 0.7702(3) 0.15091(9) 0.0167(6) Uani 1 1 d . . . . .
C1 C 0.76748(14) 0.6741(3) 0.15718(9) 0.0178(6) Uani 1 1 d . . . . .
C11 C 0.30407(14) 0.8461(3) 0.12504(9) 0.0197(6) Uani 1 1 d . . . . .
H11 H 0.257148 0.797538 0.138891 0.024 Uiso 1 1 calc R U . . .
C4 C 0.93262(15) 0.6087(3) 0.19741(9) 0.0216(6) Uani 1 1 d . . . . .
C15 C 0.58314(14) 1.2431(3) 0.02154(9) 0.0176(6) Uani 1 1 d . . . . .
H15 H 0.598064 1.329256 0.004279 0.021 Uiso 1 1 calc R U . . .
C5 C 0.91748(15) 0.7376(3) 0.17078(10) 0.0202(6) Uani 1 1 d . . . . .
C13 C 0.36255(14) 1.0597(3) 0.08631(9) 0.0179(6) Uani 1 1 d . . . . .
H13 H 0.357464 1.155687 0.074016 0.022 Uiso 1 1 calc R U . . .
C14 C 0.50435(14) 1.2016(3) 0.03552(9) 0.0165(6) Uani 1 1 d . . . . .
H14 H 0.454096 1.253687 0.029630 0.020 Uiso 1 1 calc R U . . .
C7 C 0.75672(14) 0.9381(3) 0.09152(9) 0.0163(6) Uani 1 1 d . . . . .
C2 C 0.78353(14) 0.5350(3) 0.18103(9) 0.0188(6) Uani 1 1 d . . . . .
C19 C 0.88537(15) 1.0173(3) 0.11867(10) 0.0233(6) Uani 1 1 d . . . . .
H19 H 0.936931 1.022161 0.136699 0.028 Uiso 1 1 calc R U . . .
C29 C 0.41865(16) 0.5061(3) 0.10280(10) 0.0304(7) Uani 1 1 d . . . . .
H29A H 0.376462 0.500960 0.075662 0.046 Uiso 1 1 calc R U . . .
H29B H 0.426501 0.410035 0.117697 0.046 Uiso 1 1 calc R U . . .
H29C H 0.471739 0.539938 0.088680 0.046 Uiso 1 1 calc R U . . .
C20 C 1.01909(15) 0.5717(3) 0.22317(10) 0.0273(7) Uani 1 1 d . . . . .
C17 C 0.59472(14) 1.0219(3) 0.06119(9) 0.0155(6) Uani 1 1 d . . . . .
C3 C 0.86481(16) 0.5089(3) 0.20042(10) 0.0218(6) Uani 1 1 d . . . . .
C16 C 0.72823(13) 1.1293(3) 0.02523(9) 0.0188(6) Uani 1 1 d . . . . .
H16A H 0.736748 1.070892 -0.005845 0.023 Uiso 1 1 calc R U . . .
H16B H 0.748218 1.228488 0.018369 0.023 Uiso 1 1 calc R U . . .
C31 C 0.30322(15) 0.5550(3) 0.16559(11) 0.0333(7) Uani 1 1 d . . . . .
H31A H 0.283369 0.618097 0.192866 0.050 Uiso 1 1 calc R U . . .
H31B H 0.311081 0.457049 0.178865 0.050 Uiso 1 1 calc R U . . .
H31C H 0.261862 0.553180 0.137933 0.050 Uiso 1 1 calc R U . . .
C18 C 0.85653(15) 1.1163(3) 0.08424(11) 0.0231(7) Uani 1 1 d . . . . .
C32 C 0.20522(15) 1.0676(3) 0.11448(10) 0.0254(7) Uani 1 1 d . . . . .
C28 C 0.38868(15) 0.6135(3) 0.14492(10) 0.0220(6) Uani 1 1 d . . . . .
C25 C 0.74503(17) 0.2732(3) 0.20743(11) 0.0318(7) Uani 1 1 d . . . . .
H25A H 0.786701 0.236567 0.183488 0.048 Uiso 1 1 calc R U . . .
H25B H 0.698588 0.204498 0.209748 0.048 Uiso 1 1 calc R U . . .
H25C H 0.770930 0.285125 0.241036 0.048 Uiso 1 1 calc R U . . .
C12 C 0.29227(14) 0.9908(3) 0.10740(9) 0.0179(6) Uani 1 1 d . . . . .
C26 C 0.64979(15) 0.4811(3) 0.22935(10) 0.0251(6) Uani 1 1 d . . . . .
H26A H 0.679334 0.490169 0.261957 0.038 Uiso 1 1 calc R U . . .
H26B H 0.602789 0.414115 0.233037 0.038 Uiso 1 1 calc R U . . .
H26C H 0.628720 0.575902 0.218829 0.038 Uiso 1 1 calc R U . . .
C21 C 1.08320(15) 0.6976(3) 0.21718(11) 0.0378(8) Uani 1 1 d . . . . .
H21A H 1.094294 0.713537 0.181005 0.057 Uiso 1 1 calc R U . . .
H21B H 1.135483 0.672445 0.234698 0.057 Uiso 1 1 calc R U . . .
H21C H 1.060050 0.785792 0.232080 0.057 Uiso 1 1 calc R U . . .
C33 C 0.13378(15) 0.9747(3) 0.09033(11) 0.0344(7) Uani 1 1 d . . . . .
H33A H 0.143112 0.965329 0.053682 0.052 Uiso 1 1 calc R U . . .
H33B H 0.079787 1.021732 0.096186 0.052 Uiso 1 1 calc R U . . .
H33C H 0.133621 0.878695 0.105972 0.052 Uiso 1 1 calc R U . . .
C27 C 0.66379(17) 0.3928(3) 0.13663(10) 0.0326(7) Uani 1 1 d . . . . .
H27A H 0.633979 0.480238 0.125974 0.049 Uiso 1 1 calc R U . . .
H27B H 0.623621 0.314114 0.141325 0.049 Uiso 1 1 calc R U . . .
H27C H 0.704262 0.365677 0.110474 0.049 Uiso 1 1 calc R U . . .
C24 C 0.71123(15) 0.4224(3) 0.18827(9) 0.0224(6) Uani 1 1 d . . . . .
C35 C 0.2036(2) 1.2193(3) 0.08880(15) 0.0374(8) Uani 1 1 d . . . . .
C23 C 1.00593(17) 0.5463(4) 0.28142(10) 0.0389(8) Uani 1 1 d . . . . .
H23A H 0.984155 0.634586 0.296987 0.058 Uiso 1 1 calc R U . . .
H23B H 1.059486 0.520844 0.297393 0.058 Uiso 1 1 calc R U . . .
H23C H 0.965919 0.467447 0.286358 0.058 Uiso 1 1 calc R U . . .
C34 C 0.18902(17) 1.0853(3) 0.17266(11) 0.0408(8) Uani 1 1 d . . . . .
H34A H 0.191749 0.990584 0.189187 0.061 Uiso 1 1 calc R U . . .
H34B H 0.133499 1.127429 0.177828 0.061 Uiso 1 1 calc R U . . .
H34C H 0.231657 1.148875 0.187467 0.061 Uiso 1 1 calc R U . . .
C30 C 0.45164(16) 0.6137(3) 0.19076(10) 0.0308(7) Uani 1 1 d . . . . .
H30A H 0.506489 0.647094 0.179179 0.046 Uiso 1 1 calc R U . . .
H30B H 0.456775 0.515705 0.204422 0.046 Uiso 1 1 calc R U . . .
H30C H 0.431061 0.678458 0.217357 0.046 Uiso 1 1 calc R U . . .
C22 C 1.0563(2) 0.4327(4) 0.19839(15) 0.0437(9) Uani 1 1 d . . . . .
N2 N 0.7118(3) 0.5930(6) 0.01831(9) 0.0258(8) Uani 0.989(7) 1 d . U P A 1
N3 N 0.75372(17) 0.4900(3) 0.01036(11) 0.0502(12) Uani 0.989(7) 1 d . U P A 1
H35A H 0.2111(16) 1.211(3) 0.0499(12) 0.043(9) Uiso 1 1 d . . . . .
H35B H 0.1461(18) 1.261(3) 0.0926(10) 0.045(8) Uiso 1 1 d . . . . .
H35C H 0.2427(19) 1.289(4) 0.1046(11) 0.056(10) Uiso 1 1 d . . . . .
H3 H 0.8718(12) 0.421(2) 0.2187(8) 0.006(6) Uiso 1 1 d . . . . .
H22A H 1.0170(19) 0.337(4) 0.2022(12) 0.060(10) Uiso 1 1 d . . . . .
H22B H 1.1093(18) 0.405(3) 0.2143(10) 0.042(8) Uiso 1 1 d . . . . .
H22C H 1.0645(17) 0.444(3) 0.1623(12) 0.044(9) Uiso 1 1 d . . . . .
H18 H 0.8796(15) 1.206(3) 0.0716(9) 0.027(7) Uiso 1 1 d . . . . .
H5 H 0.9613(13) 0.803(2) 0.1668(8) 0.011(6) Uiso 1 1 d . . . . .
Br2 Br 0.6838(13) 0.653(2) 0.0190(7) 0.011(5) Uiso 0.027(3) 1 d D . . A 2
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'
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
O2 Mn1 O1 94.53(7) . . ?
O2 Mn1 N1 99.07(10) . . ?
O2 Mn1 C7 163.25(8) . . ?
O2 Mn1 C17 86.01(8) . . ?
O2 Mn1 Br2 101.0(5) . . ?
O1 Mn1 N1 100.26(13) . . ?
O1 Mn1 C7 86.46(8) . . ?
O1 Mn1 C17 153.93(8) . . ?
O1 Mn1 Br2 93.0(6) . . ?
C7 Mn1 N1 97.19(11) . . ?
C7 Mn1 Br2 95.6(5) . . ?
C17 Mn1 N1 105.39(13) . . ?
C17 Mn1 C7 85.85(9) . . ?
C17 Mn1 Br2 112.6(6) . . ?
C9 O2 Mn1 136.23(15) . . ?
C7 N4 C6 125.31(19) . . ?
C7 N4 C19 109.4(2) . . ?
C19 N4 C6 124.88(18) . . ?
C15 N6 C16 123.37(19) . . ?
C17 N6 C15 111.64(18) . . ?
C17 N6 C16 124.55(19) . . ?
C7 N5 C16 123.59(19) . . ?
C7 N5 C18 111.3(2) . . ?
C18 N5 C16 124.4(2) . . ?
C1 O1 Mn1 133.26(15) . . ?
O2 C9 C10 119.3(2) . . ?
O2 C9 C8 122.9(2) . . ?
C8 C9 C10 117.8(2) . . ?
C9 C10 C28 121.1(2) . . ?
C11 C10 C9 117.9(2) . . ?
C11 C10 C28 121.0(2) . . ?
C14 N7 C8 124.24(18) . . ?
C17 N7 C8 125.7(2) . . ?
C17 N7 C14 110.08(19) . . ?
N2 N1 Mn1 131.9(2) . . ?
C9 C8 N7 119.9(2) . . ?
C13 C8 C9 122.0(2) . . ?
C13 C8 N7 118.1(2) . . ?
C1 C6 N4 119.4(2) . . ?
C5 C6 N4 118.8(2) . . ?
C5 C6 C1 121.8(2) . . ?
O1 C1 C6 122.4(2) . . ?
O1 C1 C2 119.8(2) . . ?
C6 C1 C2 117.8(2) . . ?
C10 C11 H11 117.8 . . ?
C10 C11 C12 124.5(2) . . ?
C12 C11 H11 117.8 . . ?
C5 C4 C20 123.3(2) . . ?
C5 C4 C3 116.8(2) . . ?
C3 C4 C20 120.0(2) . . ?
N6 C15 H15 126.8 . . ?
C14 C15 N6 106.4(2) . . ?
C14 C15 H15 126.8 . . ?
C6 C5 H5 120.0(13) . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5 118.8(13) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.0(2) . . ?
C12 C13 H13 119.5 . . ?
N7 C14 H14 126.3 . . ?
C15 C14 N7 107.4(2) . . ?
C15 C14 H14 126.3 . . ?
N4 C7 Mn1 126.58(17) . . ?
N5 C7 Mn1 127.69(16) . . ?
N5 C7 N4 105.14(19) . . ?
C1 C2 C24 120.9(2) . . ?
C3 C2 C1 117.8(2) . . ?
C3 C2 C24 121.2(2) . . ?
N4 C19 H19 126.0 . . ?
C18 C19 N4 108.0(2) . . ?
C18 C19 H19 126.0 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
C21 C20 C4 111.6(2) . . ?
C21 C20 C23 107.6(2) . . ?
C21 C20 C22 108.8(2) . . ?
C23 C20 C4 109.3(2) . . ?
C22 C20 C4 109.6(2) . . ?
C22 C20 C23 109.8(2) . . ?
N6 C17 Mn1 127.76(16) . . ?
N6 C17 N7 104.43(19) . . ?
N7 C17 Mn1 127.80(17) . . ?
C4 C3 H3 119.7(12) . . ?
C2 C3 C4 124.4(2) . . ?
C2 C3 H3 115.7(12) . . ?
N6 C16 H16A 109.6 . . ?
N6 C16 H16B 109.6 . . ?
N5 C16 N6 110.44(18) . . ?
N5 C16 H16A 109.6 . . ?
N5 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
N5 C18 H18 121.4(14) . . ?
C19 C18 N5 106.1(2) . . ?
C19 C18 H18 132.5(14) . . ?
C33 C32 C12 110.3(2) . . ?
C35 C32 C12 111.6(2) . . ?
C35 C32 C33 108.1(2) . . ?
C35 C32 C34 109.1(3) . . ?
C34 C32 C12 108.4(2) . . ?
C34 C32 C33 109.3(2) . . ?
C10 C28 C29 110.9(2) . . ?
C10 C28 C31 112.3(2) . . ?
C29 C28 C31 107.2(2) . . ?
C30 C28 C10 109.2(2) . . ?
C30 C28 C29 110.3(2) . . ?
C30 C28 C31 106.9(2) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C11 C12 C32 120.0(2) . . ?
C13 C12 C11 116.7(2) . . ?
C13 C12 C32 123.3(2) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
C2 C24 C27 111.2(2) . . ?
C25 C24 C2 111.9(2) . . ?
C25 C24 C27 106.7(2) . . ?
C26 C24 C2 108.6(2) . . ?
C26 C24 C25 107.6(2) . . ?
C26 C24 C27 110.8(2) . . ?
C32 C35 H35A 111.2(16) . . ?
C32 C35 H35B 108.3(16) . . ?
C32 C35 H35C 113.6(18) . . ?
H35A C35 H35B 104(2) . . ?
H35A C35 H35C 113(2) . . ?
H35B C35 H35C 107(2) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C22 H22A 114.2(16) . . ?
C20 C22 H22B 111.6(17) . . ?
C20 C22 H22C 112.1(18) . . ?
H22A C22 H22B 104(2) . . ?
H22A C22 H22C 105(2) . . ?
H22B C22 H22C 109(2) . . ?
N3 N2 N1 177.0(3) . . ?
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 O2 1.8853(15) . ?
Mn1 O1 1.8888(16) . ?
Mn1 N1 2.110(4) . ?
Mn1 C7 2.026(2) . ?
Mn1 C17 2.022(2) . ?
Mn1 Br2 2.526(10) . ?
O2 C9 1.334(3) . ?
N4 C6 1.443(3) . ?
N4 C7 1.362(3) . ?
N4 C19 1.391(3) . ?
N6 C15 1.378(3) . ?
N6 C17 1.354(3) . ?
N6 C16 1.459(3) . ?
N5 C7 1.349(3) . ?
N5 C16 1.457(3) . ?
N5 C18 1.386(3) . ?
O1 C1 1.339(3) . ?
C9 C10 1.428(3) . ?
C9 C8 1.399(3) . ?
C10 C11 1.386(3) . ?
C10 C28 1.534(3) . ?
N7 C8 1.441(3) . ?
N7 C14 1.390(3) . ?
N7 C17 1.362(3) . ?
N1 N2 1.197(11) . ?
C8 C13 1.395(3) . ?
C6 C1 1.402(3) . ?
C6 C5 1.393(3) . ?
C1 C2 1.426(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.401(3) . ?
C4 C5 1.376(3) . ?
C4 C20 1.542(3) . ?
C4 C3 1.399(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.341(3) . ?
C5 H5 0.92(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.380(3) . ?
C14 H14 0.9300 . ?
C2 C3 1.385(3) . ?
C2 C24 1.538(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.339(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C28 1.535(3) . ?
C20 C21 1.530(4) . ?
C20 C23 1.534(4) . ?
C20 C22 1.530(4) . ?
C3 H3 0.93(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C28 1.538(3) . ?
C18 H18 0.95(3) . ?
C32 C12 1.543(3) . ?
C32 C33 1.530(4) . ?
C32 C35 1.528(4) . ?
C32 C34 1.530(4) . ?
C28 C30 1.534(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C24 1.535(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C24 1.530(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C24 1.543(3) . ?
C35 H35A 1.01(3) . ?
C35 H35B 0.98(3) . ?
C35 H35C 0.97(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C22 H22A 1.07(3) . ?
C22 H22B 0.96(3) . ?
C22 H22C 0.95(3) . ?
N2 N3 1.161(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 O2 C9 C10 -167.46(16) . . . . ?
Mn1 O2 C9 C8 13.0(3) . . . . ?
Mn1 O1 C1 C6 30.8(3) . . . . ?
Mn1 O1 C1 C2 -150.83(18) . . . . ?
O2 Mn1 O1 C1 172.7(2) . . . . ?
O2 C9 C10 C11 178.0(2) . . . . ?
O2 C9 C10 C28 0.2(3) . . . . ?
O2 C9 C8 N7 1.2(3) . . . . ?
O2 C9 C8 C13 -177.2(2) . . . . ?
N4 C6 C1 O1 -7.2(3) . . . . ?
N4 C6 C1 C2 174.4(2) . . . . ?
N4 C6 C5 C4 -179.2(2) . . . . ?
N4 C19 C18 N5 1.0(3) . . . . ?
N6 C15 C14 N7 0.2(3) . . . . ?
O1 Mn1 O2 C9 140.0(2) . . . . ?
O1 C1 C2 C3 -173.1(2) . . . . ?
O1 C1 C2 C24 2.8(3) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C9 C10 C28 C29 -60.3(3) . . . . ?
C9 C10 C28 C31 179.8(2) . . . . ?
C9 C10 C28 C30 61.4(3) . . . . ?
C9 C8 C13 C12 -1.9(4) . . . . ?
C10 C9 C8 N7 -178.44(19) . . . . ?
C10 C9 C8 C13 3.2(3) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C10 C11 C12 C32 -176.1(2) . . . . ?
N7 C8 C13 C12 179.7(2) . . . . ?
N1 Mn1 O2 C9 -118.8(2) . . . . ?
N1 Mn1 O1 C1 72.6(2) . . . . ?
C8 C9 C10 C11 -2.4(3) . . . . ?
C8 C9 C10 C28 179.8(2) . . . . ?
C8 N7 C14 C15 177.4(2) . . . . ?
C8 N7 C17 Mn1 4.0(3) . . . . ?
C8 N7 C17 N6 -176.92(19) . . . . ?
C8 C13 C12 C11 -0.2(3) . . . . ?
C8 C13 C12 C32 176.7(2) . . . . ?
C6 N4 C7 Mn1 16.3(3) . . . . ?
C6 N4 C7 N5 -172.0(2) . . . . ?
C6 N4 C19 C18 171.8(2) . . . . ?
C6 C1 C2 C3 5.4(3) . . . . ?
C6 C1 C2 C24 -178.8(2) . . . . ?
C1 C6 C5 C4 0.2(4) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C1 C2 C24 C25 171.8(2) . . . . ?
C1 C2 C24 C26 -69.6(3) . . . . ?
C1 C2 C24 C27 52.6(3) . . . . ?
C11 C10 C28 C29 121.9(2) . . . . ?
C11 C10 C28 C31 2.0(3) . . . . ?
C11 C10 C28 C30 -116.3(2) . . . . ?
C15 N6 C17 Mn1 177.67(16) . . . . ?
C15 N6 C17 N7 -1.4(2) . . . . ?
C15 N6 C16 N5 145.6(2) . . . . ?
C5 C6 C1 O1 173.4(2) . . . . ?
C5 C6 C1 C2 -5.1(3) . . . . ?
C5 C4 C20 C21 2.3(3) . . . . ?
C5 C4 C20 C23 121.3(3) . . . . ?
C5 C4 C20 C22 -118.3(3) . . . . ?
C5 C4 C3 C2 -3.6(4) . . . . ?
C14 N7 C8 C9 173.0(2) . . . . ?
C14 N7 C8 C13 -8.5(3) . . . . ?
C14 N7 C17 Mn1 -177.56(16) . . . . ?
C14 N7 C17 N6 1.5(2) . . . . ?
C7 Mn1 O2 C9 47.3(4) . . . . ?
C7 Mn1 O1 C1 -24.0(2) . . . . ?
C7 N4 C6 C1 -15.1(3) . . . . ?
C7 N4 C6 C5 164.4(2) . . . . ?
C7 N4 C19 C18 -1.5(3) . . . . ?
C7 N5 C16 N6 49.4(3) . . . . ?
C7 N5 C18 C19 -0.3(3) . . . . ?
C19 N4 C6 C1 172.7(2) . . . . ?
C19 N4 C6 C5 -7.9(3) . . . . ?
C19 N4 C7 Mn1 -170.45(17) . . . . ?
C19 N4 C7 N5 1.3(2) . . . . ?
C20 C4 C5 C6 -176.0(2) . . . . ?
C20 C4 C3 C2 176.4(2) . . . . ?
C17 Mn1 O2 C9 -13.8(2) . . . . ?
C17 Mn1 O1 C1 -97.1(3) . . . . ?
C17 N6 C15 C14 0.8(3) . . . . ?
C17 N6 C16 N5 -42.6(3) . . . . ?
C17 N7 C8 C9 -8.7(3) . . . . ?
C17 N7 C8 C13 169.7(2) . . . . ?
C17 N7 C14 C15 -1.1(3) . . . . ?
C3 C4 C5 C6 4.1(4) . . . . ?
C3 C4 C20 C21 -177.8(2) . . . . ?
C3 C4 C20 C23 -58.8(3) . . . . ?
C3 C4 C20 C22 61.6(3) . . . . ?
C3 C2 C24 C25 -12.5(3) . . . . ?
C3 C2 C24 C26 106.1(3) . . . . ?
C3 C2 C24 C27 -131.7(2) . . . . ?
C16 N6 C15 C14 173.5(2) . . . . ?
C16 N6 C17 Mn1 5.1(3) . . . . ?
C16 N6 C17 N7 -174.03(19) . . . . ?
C16 N5 C7 Mn1 -18.2(3) . . . . ?
C16 N5 C7 N4 170.2(2) . . . . ?
C16 N5 C18 C19 -171.0(2) . . . . ?
C18 N5 C7 Mn1 170.96(18) . . . . ?
C18 N5 C7 N4 -0.6(3) . . . . ?
C18 N5 C16 N6 -140.9(2) . . . . ?
C28 C10 C11 C12 178.2(2) . . . . ?
C33 C32 C12 C11 -55.2(3) . . . . ?
C33 C32 C12 C13 127.9(3) . . . . ?
C24 C2 C3 C4 -177.0(2) . . . . ?
C35 C32 C12 C11 -175.4(2) . . . . ?
C35 C32 C12 C13 7.7(4) . . . . ?
C34 C32 C12 C11 64.5(3) . . . . ?
C34 C32 C12 C13 -112.4(3) . . . . ?
Br2 Mn1 O2 C9 -126.1(6) . . . . ?
Br2 Mn1 O1 C1 71.4(5) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.040 0.000 212 41 ' '
2 0.500 -0.003 0.500 212 41 ' '
