#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:45:33 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 266057 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/67/7706711.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_7706711
loop_
_publ_author_name
'Ghosh, Subrata'
'Bagchi, Sukanya'
'Kamilya, Sujit'
'Mondal, Abhishake'
_publ_section_title
;
 Effect of ligand substituents and tuning the spin-state switching in
 manganese(iii) complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4634
_journal_page_last               4642
_journal_paper_doi               10.1039/d1dt00284h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C46 H41 B Br2 Mn N4 O2'
_chemical_formula_weight         907.40
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-05 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.226(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2943(11)
_cell_length_b                   21.8580(17)
_cell_length_c                   14.4084(12)
_cell_measurement_reflns_used    4394
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      1.67
_cell_volume                     4038.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_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  0.2387
_diffrn_reflns_av_unetI/netI     0.1599
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            142397
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.644
_diffrn_reflns_theta_min         1.671
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         12413
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.2012
_refine_ls_R_factor_gt           0.0712
_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)+(0.0587P)²+5.6613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5296
_reflns_number_total             12413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00284h2.cif
_cod_data_source_block           Complex2_120K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706708--7706712.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706711
_shelx_shelxl_version_number     2018/3
_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_min   0.664
_shelx_estimated_absorpt_t_max   0.846
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
Br1 Br 0.42982(4) 0.01826(3) 0.24157(5) 0.05030(19) Uani 1 1 d . U . . .
Mn1 Mn 0.84089(5) 0.18673(3) 0.65981(6) 0.02739(19) Uani 1 1 d . U . . .
O2 O 0.9845(2) 0.19994(15) 0.7226(3) 0.0304(8) Uani 1 1 d . U . . .
O1 O 0.6960(2) 0.17828(16) 0.5997(2) 0.0297(8) Uani 1 1 d . U . . .
N3 N 0.8663(3) 0.09809(19) 0.6953(3) 0.0305(10) Uani 1 1 d . U . . .
N2 N 0.8332(3) 0.1998(2) 0.7993(3) 0.0304(10) Uani 1 1 d . U . . .
N4 N 0.8325(3) 0.1858(2) 0.5165(3) 0.0358(10) Uani 1 1 d . U . . .
C25 C 1.0890(4) 0.1769(2) -0.0120(4) 0.0310(11) Uani 1 1 d . U . . .
H25 H 1.098139 0.209008 -0.049632 0.037 Uiso 1 1 calc R U . . .
N1 N 0.8303(4) 0.2814(2) 0.6502(3) 0.0312(10) Uani 1 1 d . U . . .
C8 C 1.1279(4) 0.0609(2) 0.7321(4) 0.0350(12) Uani 1 1 d . U . . .
H8 H 1.120281 0.018570 0.730732 0.042 Uiso 1 1 calc R U . . .
C9 C 1.2218(4) 0.0858(2) 0.7481(4) 0.0359(12) Uani 1 1 d . U . . .
C7 C 1.0439(4) 0.0983(2) 0.7179(4) 0.0275(11) Uani 1 1 d . U . . .
C18 C 0.6049(4) 0.0934(2) 0.3569(4) 0.0347(12) Uani 1 1 d . U . . .
H18 H 0.622288 0.086281 0.302785 0.042 Uiso 1 1 calc R U . . .
C6 C 0.9512(4) 0.0696(3) 0.7136(4) 0.0317(12) Uani 1 1 d . U . . .
C17 C 0.6697(4) 0.1303(2) 0.4405(4) 0.0322(12) Uani 1 1 d . U . . .
C26 C 1.1220(4) 0.1186(2) -0.0209(4) 0.0316(12) Uani 1 1 d . U . . .
H26 H 1.155686 0.111363 -0.062214 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5475(4) 0.1178(2) 0.5125(4) 0.0355(12) Uani 1 1 d . U . . .
H21 H 0.526119 0.126495 0.563369 0.043 Uiso 1 1 calc R U . . .
C27 C 1.1041(4) 0.0715(2) 0.0328(4) 0.0343(12) Uani 1 1 d . U . . .
H27 H 1.125209 0.032001 0.027285 0.041 Uiso 1 1 calc R U . . .
C28 C 1.0549(4) 0.0828(2) 0.0946(4) 0.0347(12) Uani 1 1 d . U . . .
H28 H 1.042214 0.049896 0.128509 0.042 Uiso 1 1 calc R U . . .
C23 C 1.0230(4) 0.1410(2) 0.1091(4) 0.0369(13) Uani 1 1 d . U . . .
C16 C 0.7592(4) 0.1590(3) 0.4385(4) 0.0360(13) Uani 1 1 d . U . . .
C12 C 1.0566(3) 0.1617(2) 0.7239(3) 0.0242(10) Uani 1 1 d . U . . .
C4 C 0.8066(4) 0.0903(3) 0.8298(4) 0.0373(13) Uani 1 1 d . U . . .
H4A H 0.767701 0.064511 0.855106 0.045 Uiso 1 1 calc R U . . .
H4B H 0.879712 0.087385 0.878689 0.045 Uiso 1 1 calc R U . . .
C10 C 1.2349(4) 0.1491(2) 0.7503(4) 0.0301(12) Uani 1 1 d . U . . .
H10 H 1.298083 0.165955 0.759391 0.036 Uiso 1 1 calc R U . . .
C35 C 1.0306(4) 0.1120(3) 0.2939(4) 0.0424(14) Uani 1 1 d . U . . .
C5 C 0.7932(4) 0.0654(2) 0.7258(4) 0.0333(12) Uani 1 1 d . U . . .
H5A H 0.807860 0.021876 0.731267 0.040 Uiso 1 1 calc R U . . .
H5B H 0.721989 0.071588 0.673874 0.040 Uiso 1 1 calc R U . . .
C1 C 0.8492(4) 0.3044(2) 0.7544(4) 0.0329(12) Uani 1 1 d . U . . .
H1A H 0.923530 0.305644 0.799271 0.039 Uiso 1 1 calc R U . . .
H1B H 0.821850 0.345612 0.748500 0.039 Uiso 1 1 calc R U . . .
C2 C 0.7969(4) 0.2632(2) 0.7992(4) 0.0367(13) Uani 1 1 d . U . . .
H2A H 0.813699 0.275859 0.869395 0.044 Uiso 1 1 calc R U . . .
H2B H 0.721882 0.265446 0.758534 0.044 Uiso 1 1 calc R U . . .
C24 C 1.0425(4) 0.1877(2) 0.0527(4) 0.0327(12) Uani 1 1 d . U . . .
H24 H 1.023226 0.227478 0.059205 0.039 Uiso 1 1 calc R U . . .
C11 C 1.1530(3) 0.1859(2) 0.7390(4) 0.0294(11) Uani 1 1 d . U . . .
H11 H 1.161618 0.228181 0.741325 0.035 Uiso 1 1 calc R U . . .
C30 C 0.8127(5) 0.0782(3) 0.0780(4) 0.0446(14) Uani 1 1 d . U . . .
H30 H 0.860445 0.055859 0.064186 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6405(3) 0.1430(2) 0.5201(4) 0.0293(11) Uani 1 1 d . U . . .
C19 C 0.5161(4) 0.0679(2) 0.3543(4) 0.0359(12) Uani 1 1 d . U . . .
C29 C 0.8473(5) 0.1306(3) 0.1354(4) 0.0432(14) Uani 1 1 d . U . . .
C20 C 0.4870(4) 0.0803(2) 0.4311(4) 0.0387(13) Uani 1 1 d . U . . .
H20 H 0.426114 0.063427 0.428284 0.046 Uiso 1 1 calc R U . . .
C15 C 0.9033(4) 0.2260(3) 0.4958(4) 0.0393(13) Uani 1 1 d . U . . .
H15A H 0.896728 0.218151 0.426863 0.047 Uiso 1 1 calc R U . . .
H15B H 0.974870 0.217819 0.545174 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8766(4) 0.2923(3) 0.5043(4) 0.0407(14) Uani 1 1 d . U . . .
H14A H 0.917441 0.317905 0.481046 0.049 Uiso 1 1 calc R U . . .
H14B H 0.803734 0.298653 0.457078 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7717(4) 0.1557(3) 0.8279(4) 0.0389(13) Uani 1 1 d . U . . .
H3A H 0.698812 0.159072 0.778763 0.047 Uiso 1 1 calc R U . . .
H3B H 0.777752 0.166249 0.895708 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8941(4) 0.3140(2) 0.6102(4) 0.0322(12) Uani 1 1 d . U . . .
H13A H 0.967098 0.308642 0.657917 0.039 Uiso 1 1 calc R U . . .
H13B H 0.878452 0.357336 0.606797 0.039 Uiso 1 1 calc R U . . .
C36 C 0.9808(5) 0.0953(3) 0.3528(5) 0.0524(16) Uani 1 1 d . U . . .
H36 H 0.910514 0.104714 0.328683 0.063 Uiso 1 1 calc R U . . .
C31 C 0.7108(5) 0.0562(3) 0.0390(5) 0.0577(17) Uani 1 1 d . U . . .
H31 H 0.691547 0.020789 -0.000765 0.069 Uiso 1 1 calc R U . . .
C40 C 1.1345(5) 0.0954(4) 0.3339(5) 0.062(2) Uani 1 1 d . U . . .
H40 H 1.171984 0.106448 0.297696 0.075 Uiso 1 1 calc R U . . .
B1 B 0.9701(5) 0.1529(3) 0.1873(5) 0.0399(15) Uani 1 1 d . U . . .
C34 C 0.7722(5) 0.1615(4) 0.1545(6) 0.074(2) Uani 1 1 d . U . . .
H34 H 0.790587 0.197716 0.192163 0.089 Uiso 1 1 calc R U . . .
C33 C 0.6697(6) 0.1397(5) 0.1189(7) 0.102(3) Uani 1 1 d . U . . .
H33 H 0.622619 0.160668 0.135588 0.123 Uiso 1 1 calc R U . . .
C32 C 0.6388(6) 0.0881(4) 0.0603(7) 0.090(3) Uani 1 1 d . U . . .
H32 H 0.570308 0.074371 0.035017 0.108 Uiso 1 1 calc R U . . .
C39 C 1.1860(5) 0.0627(4) 0.4266(5) 0.080(3) Uani 1 1 d . U . . .
H39 H 1.255242 0.051022 0.449467 0.096 Uiso 1 1 calc R U . . .
C37 C 1.0301(6) 0.0655(4) 0.4448(6) 0.086(3) Uani 1 1 d . U . . .
H37 H 0.993235 0.056616 0.482599 0.103 Uiso 1 1 calc R U . . .
C38 C 1.1330(7) 0.0482(5) 0.4834(6) 0.101(3) Uani 1 1 d . U . . .
H38 H 1.165637 0.027296 0.545832 0.122 Uiso 1 1 calc R U . . .
C41A C 0.9913(6) 0.2221(3) 0.2344(6) 0.0269(16) Uani 0.733(6) 1 d . U P A 1
C42A C 1.0569(5) 0.2384(3) 0.3367(5) 0.0268(16) Uani 0.733(6) 1 d . U P A 1
C43A C 1.0689(5) 0.2986(3) 0.3718(6) 0.0382(19) Uani 0.733(6) 1 d . U P A 1
C44A C 1.0186(6) 0.3463(4) 0.3061(8) 0.0383(19) Uani 0.733(6) 1 d . U P A 1
C45A C 0.9500(7) 0.3336(5) 0.1999(7) 0.039(2) Uani 0.733(6) 1 d . U P A 1
C46A C 0.9389(6) 0.2706(4) 0.1678(6) 0.0350(18) Uani 0.733(6) 1 d . U P A 1
C41B C 0.9357(17) 0.2272(11) 0.1735(17) 0.028(2) Uani 0.267(6) 1 d . U P A 2
C42B C 0.9976(15) 0.2635(10) 0.2513(16) 0.028(2) Uani 0.267(6) 1 d . U P A 2
C43B C 0.985(2) 0.3316(14) 0.246(2) 0.028(2) Uani 0.267(6) 1 d . U P A 2
C44B C 0.9105(16) 0.3612(10) 0.1547(16) 0.028(2) Uani 0.267(6) 1 d . U P A 2
C45B C 0.8495(14) 0.3220(8) 0.0816(14) 0.028(2) Uani 0.267(6) 1 d . U P A 2
C46B C 0.8578(14) 0.2584(8) 0.0876(14) 0.028(2) Uani 0.267(6) 1 d . U P A 2
Br2A Br 1.33105(17) 0.03418(11) 0.7573(2) 0.0450(5) Uani 0.733(6) 1 d . U P A 1
Br2B Br 1.3465(5) 0.0349(3) 0.8008(5) 0.0388(11) Uani 0.267(6) 1 d . U P A 2
H16 H 0.757(3) 0.1602(19) 0.373(3) 0.013(11) Uiso 1 1 d . . . . .
H6 H 0.967(4) 0.028(2) 0.738(4) 0.042(16) Uiso 1 1 d . . . . .
H2 H 0.893(4) 0.197(2) 0.839(4) 0.016(12) Uiso 1 1 d . . . . .
H1 H 0.777(4) 0.289(2) 0.622(4) 0.017(14) Uiso 1 1 d . . . . .
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'
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'
Mn Mn 0.3368 0.7283 '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'
B B 0.0013 0.0007 '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 176.48(16) . . ?
O2 Mn1 N3 89.38(15) . . ?
O1 Mn1 N3 93.56(15) . . ?
O2 Mn1 N4 93.03(16) . . ?
O1 Mn1 N4 88.37(15) . . ?
N3 Mn1 N4 100.05(17) . . ?
O2 Mn1 N1 84.84(16) . . ?
O1 Mn1 N1 91.97(16) . . ?
N3 Mn1 N1 170.04(18) . . ?
N4 Mn1 N1 88.37(18) . . ?
O2 Mn1 N2 91.56(16) . . ?
O1 Mn1 N2 86.60(15) . . ?
N3 Mn1 N2 88.14(17) . . ?
N4 Mn1 N2 170.65(18) . . ?
N1 Mn1 N2 83.93(18) . . ?
C12 O2 Mn1 126.5(3) . . ?
C22 O1 Mn1 125.4(3) . . ?
C6 N3 C5 115.6(4) . . ?
C6 N3 Mn1 124.9(4) . . ?
C5 N3 Mn1 118.1(3) . . ?
C2 N2 C3 111.1(4) . . ?
C2 N2 Mn1 107.2(3) . . ?
C3 N2 Mn1 118.1(3) . . ?
C2 N2 H2 110(3) . . ?
C3 N2 H2 109(3) . . ?
Mn1 N2 H2 101(3) . . ?
C16 N4 C15 117.6(4) . . ?
C16 N4 Mn1 123.7(4) . . ?
C15 N4 Mn1 118.0(3) . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C13 N1 C1 111.5(4) . . ?
C13 N1 Mn1 118.2(3) . . ?
C1 N1 Mn1 107.1(3) . . ?
C13 N1 H1 111(4) . . ?
C1 N1 H1 100(4) . . ?
Mn1 N1 H1 107(4) . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.7(5) . . ?
C8 C9 Br2A 119.6(4) . . ?
C10 C9 Br2A 119.6(4) . . ?
C8 C9 Br2B 119.8(4) . . ?
C10 C9 Br2B 117.8(4) . . ?
C8 C7 C12 119.7(4) . . ?
C8 C7 C6 117.8(5) . . ?
C12 C7 C6 121.8(4) . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N3 C6 C7 124.4(5) . . ?
N3 C6 H6 125(3) . . ?
C7 C6 H6 109(3) . . ?
C18 C17 C22 119.4(4) . . ?
C18 C17 C16 119.3(5) . . ?
C22 C17 C16 121.0(5) . . ?
C27 C26 C25 118.7(5) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C20 C21 C22 121.2(5) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 123.4(5) . . ?
C27 C28 H28 118.3 . . ?
C23 C28 H28 118.3 . . ?
C28 C23 C24 114.5(5) . . ?
C28 C23 B1 121.9(5) . . ?
C24 C23 B1 123.7(5) . . ?
N4 C16 C17 124.7(5) . . ?
N4 C16 H16 121(3) . . ?
C17 C16 H16 114(3) . . ?
O2 C12 C7 123.2(4) . . ?
O2 C12 C11 118.1(4) . . ?
C7 C12 C11 118.5(4) . . ?
C3 C4 C5 115.0(4) . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C5 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C11 C10 C9 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C36 C35 C40 115.2(6) . . ?
C36 C35 B1 121.1(5) . . ?
C40 C35 B1 123.6(5) . . ?
N3 C5 C4 108.6(4) . . ?
N3 C5 H5A 110.0 . . ?
C4 C5 H5A 110.0 . . ?
N3 C5 H5B 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.3 . . ?
C2 C1 N1 109.3(4) . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N1 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 C1 108.9(4) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C25 C24 C23 122.9(5) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C10 C11 C12 121.7(5) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C29 C30 C31 124.4(6) . . ?
C29 C30 H30 117.8 . . ?
C31 C30 H30 117.8 . . ?
O1 C22 C21 119.0(4) . . ?
O1 C22 C17 122.9(4) . . ?
C21 C22 C17 118.1(5) . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 Br1 119.5(4) . . ?
C18 C19 Br1 120.1(4) . . ?
C30 C29 C34 114.8(6) . . ?
C30 C29 B1 123.2(5) . . ?
C34 C29 B1 121.7(6) . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
N4 C15 C14 109.5(4) . . ?
N4 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
N4 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C13 C14 C15 116.6(4) . . ?
C13 C14 H14A 108.1 . . ?
C15 C14 H14A 108.1 . . ?
C13 C14 H14B 108.1 . . ?
C15 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
N2 C3 C4 112.9(4) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N1 C13 C14 113.1(4) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C37 C36 C35 122.8(6) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C32 C31 C30 118.9(7) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C35 C40 C39 123.1(6) . . ?
C35 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C41A B1 C23 112.2(5) . . ?
C41A B1 C29 115.3(5) . . ?
C23 B1 C29 111.4(5) . . ?
C41A B1 C35 101.0(5) . . ?
C23 B1 C35 110.2(5) . . ?
C29 B1 C35 106.1(4) . . ?
C23 B1 C41B 105.8(7) . . ?
C29 B1 C41B 92.0(8) . . ?
C35 B1 C41B 129.6(9) . . ?
C29 C34 C33 122.2(7) . . ?
C29 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C32 C33 C34 120.6(7) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C32 C31 119.0(7) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C38 C39 C40 119.2(7) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C36 C37 C38 121.7(7) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C39 C38 C37 117.9(8) . . ?
C39 C38 H38 121.0 . . ?
C37 C38 H38 121.0 . . ?
C42A C41A C46A 115.8(7) . . ?
C42A C41A B1 126.0(7) . . ?
C46A C41A B1 118.1(7) . . ?
C43A C42A C41A 122.7(7) . . ?
C44A C43A C42A 121.5(7) . . ?
C43A C44A C45A 119.3(9) . . ?
C44A C45A C46A 117.0(9) . . ?
C41A C46A C45A 123.6(8) . . ?
C42B C41B C46B 115(2) . . ?
C42B C41B B1 115.0(19) . . ?
C46B C41B B1 129.9(18) . . ?
C41B C42B C43B 122(2) . . ?
C44B C43B C42B 121(3) . . ?
C45B C44B C43B 113(2) . . ?
C44B C45B C46B 125.6(18) . . ?
C45B C46B C41B 123.0(19) . . ?
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 C19 1.888(5) . ?
Mn1 O2 1.864(3) . ?
Mn1 O1 1.867(3) . ?
Mn1 N3 1.996(4) . ?
Mn1 N4 2.015(4) . ?
Mn1 N1 2.076(5) . ?
Mn1 N2 2.081(4) . ?
O2 C12 1.321(5) . ?
O1 C22 1.316(6) . ?
N3 C6 1.283(6) . ?
N3 C5 1.484(6) . ?
N2 C2 1.480(7) . ?
N2 C3 1.480(6) . ?
N2 H2 0.79(5) . ?
N4 C16 1.290(6) . ?
N4 C15 1.468(6) . ?
C25 C24 1.384(7) . ?
C25 C26 1.385(7) . ?
C25 H25 0.9300 . ?
N1 C13 1.461(6) . ?
N1 C1 1.490(6) . ?
N1 H1 0.70(5) . ?
C8 C9 1.370(7) . ?
C8 C7 1.392(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(7) . ?
C9 Br2A 1.883(5) . ?
C9 Br2B 1.948(8) . ?
C7 C12 1.395(7) . ?
C7 C6 1.443(7) . ?
C18 C19 1.372(7) . ?
C18 C17 1.404(7) . ?
C18 H18 0.9300 . ?
C6 H6 0.96(5) . ?
C17 C22 1.411(7) . ?
C17 C16 1.437(7) . ?
C26 C27 1.378(7) . ?
C26 H26 0.9300 . ?
C21 C20 1.377(7) . ?
C21 C22 1.398(7) . ?
C21 H21 0.9300 . ?
C27 C28 1.380(7) . ?
C27 H27 0.9300 . ?
C28 C23 1.398(7) . ?
C28 H28 0.9300 . ?
C23 C24 1.405(7) . ?
C23 B1 1.632(8) . ?
C16 H16 0.92(4) . ?
C12 C11 1.400(6) . ?
C4 C3 1.509(7) . ?
C4 C5 1.525(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C10 C11 1.370(6) . ?
C10 H10 0.9300 . ?
C35 C36 1.376(7) . ?
C35 C40 1.384(8) . ?
C35 B1 1.652(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C1 C2 1.488(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C24 H24 0.9300 . ?
C11 H11 0.9300 . ?
C30 C29 1.369(8) . ?
C30 C31 1.395(8) . ?
C30 H30 0.9300 . ?
C19 C20 1.371(7) . ?
C29 C34 1.395(8) . ?
C29 B1 1.649(9) . ?
C20 H20 0.9300 . ?
C15 C14 1.517(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 C13 1.509(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C36 C37 1.361(9) . ?
C36 H36 0.9300 . ?
C31 C32 1.385(10) . ?
C31 H31 0.9300 . ?
C40 C39 1.403(10) . ?
C40 H40 0.9300 . ?
B1 C41A 1.631(9) . ?
B1 C41B 1.68(2) . ?
C34 C33 1.404(11) . ?
C34 H34 0.9300 . ?
C33 C32 1.360(11) . ?
C33 H33 0.9300 . ?
C32 H32 0.9300 . ?
C39 C38 1.376(10) . ?
C39 H39 0.9300 . ?
C37 C38 1.376(10) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C41A C42A 1.399(10) . ?
C41A C46A 1.403(11) . ?
C42A C43A 1.393(9) . ?
C43A C44A 1.378(11) . ?
C44A C45A 1.433(11) . ?
C45A C46A 1.440(12) . ?
C41B C42B 1.34(3) . ?
C41B C46B 1.42(3) . ?
C42B C43B 1.50(4) . ?
C43B C44B 1.43(3) . ?
C44B C45B 1.34(3) . ?
C45B C46B 1.39(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 Mn1 O2 C12 34.3(4) . . . . ?
N4 Mn1 O2 C12 -65.7(4) . . . . ?
N1 Mn1 O2 C12 -153.8(4) . . . . ?
N2 Mn1 O2 C12 122.4(4) . . . . ?
N3 Mn1 O1 C22 -59.7(4) . . . . ?
N4 Mn1 O1 C22 40.2(4) . . . . ?
N1 Mn1 O1 C22 128.5(4) . . . . ?
N2 Mn1 O1 C22 -147.7(4) . . . . ?
C7 C8 C9 C10 0.0(8) . . . . ?
C7 C8 C9 Br2A -175.5(4) . . . . ?
C7 C8 C9 Br2B 165.0(4) . . . . ?
C9 C8 C7 C12 -2.4(8) . . . . ?
C9 C8 C7 C6 -172.9(5) . . . . ?
C5 N3 C6 C7 -161.7(5) . . . . ?
Mn1 N3 C6 C7 4.3(7) . . . . ?
C8 C7 C6 N3 -176.1(5) . . . . ?
C12 C7 C6 N3 13.7(8) . . . . ?
C19 C18 C17 C22 -2.7(8) . . . . ?
C19 C18 C17 C16 -176.8(5) . . . . ?
C24 C25 C26 C27 2.4(7) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
C26 C27 C28 C23 -1.6(8) . . . . ?
C27 C28 C23 C24 1.8(8) . . . . ?
C27 C28 C23 B1 -177.0(5) . . . . ?
C15 N4 C16 C17 -164.6(5) . . . . ?
Mn1 N4 C16 C17 5.1(8) . . . . ?
C18 C17 C16 N4 -168.9(5) . . . . ?
C22 C17 C16 N4 17.0(8) . . . . ?
Mn1 O2 C12 C7 -27.8(6) . . . . ?
Mn1 O2 C12 C11 156.6(3) . . . . ?
C8 C7 C12 O2 -172.4(4) . . . . ?
C6 C7 C12 O2 -2.3(7) . . . . ?
C8 C7 C12 C11 3.2(7) . . . . ?
C6 C7 C12 C11 173.3(4) . . . . ?
C8 C9 C10 C11 1.7(8) . . . . ?
Br2A C9 C10 C11 177.2(4) . . . . ?
Br2B C9 C10 C11 -163.7(4) . . . . ?
C6 N3 C5 C4 99.2(5) . . . . ?
Mn1 N3 C5 C4 -67.8(4) . . . . ?
C3 C4 C5 N3 67.7(5) . . . . ?
C13 N1 C1 C2 -170.4(4) . . . . ?
Mn1 N1 C1 C2 -39.7(5) . . . . ?
C3 N2 C2 C1 -171.2(4) . . . . ?
Mn1 N2 C2 C1 -40.8(5) . . . . ?
N1 C1 C2 N2 54.7(5) . . . . ?
C26 C25 C24 C23 -2.2(8) . . . . ?
C28 C23 C24 C25 0.2(8) . . . . ?
B1 C23 C24 C25 178.9(5) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
O2 C12 C11 C10 174.2(4) . . . . ?
C7 C12 C11 C10 -1.6(7) . . . . ?
Mn1 O1 C22 C21 149.7(4) . . . . ?
Mn1 O1 C22 C17 -31.5(6) . . . . ?
C20 C21 C22 O1 -179.6(5) . . . . ?
C20 C21 C22 C17 1.6(8) . . . . ?
C18 C17 C22 O1 -178.4(5) . . . . ?
C16 C17 C22 O1 -4.4(8) . . . . ?
C18 C17 C22 C21 0.4(7) . . . . ?
C16 C17 C22 C21 174.4(5) . . . . ?
C17 C18 C19 C20 3.1(8) . . . . ?
C17 C18 C19 Br1 -179.9(4) . . . . ?
C31 C30 C29 C34 0.9(9) . . . . ?
C31 C30 C29 B1 175.6(6) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
Br1 C19 C20 C21 -178.2(4) . . . . ?
C22 C21 C20 C19 -1.2(8) . . . . ?
C16 N4 C15 C14 104.9(5) . . . . ?
Mn1 N4 C15 C14 -65.5(5) . . . . ?
N4 C15 C14 C13 65.8(6) . . . . ?
C2 N2 C3 C4 -179.5(4) . . . . ?
Mn1 N2 C3 C4 56.0(5) . . . . ?
C5 C4 C3 N2 -63.5(6) . . . . ?
C1 N1 C13 C14 -179.6(4) . . . . ?
Mn1 N1 C13 C14 55.8(5) . . . . ?
C15 C14 C13 N1 -62.2(6) . . . . ?
C40 C35 C36 C37 1.1(10) . . . . ?
B1 C35 C36 C37 -175.1(7) . . . . ?
C29 C30 C31 C32 -1.3(10) . . . . ?
C36 C35 C40 C39 1.3(10) . . . . ?
B1 C35 C40 C39 177.4(6) . . . . ?
C28 C23 B1 C41A 152.1(6) . . . . ?
C24 C23 B1 C41A -26.5(8) . . . . ?
C28 C23 B1 C29 -77.0(7) . . . . ?
C24 C23 B1 C29 104.4(6) . . . . ?
C28 C23 B1 C35 40.4(7) . . . . ?
C24 C23 B1 C35 -138.2(5) . . . . ?
C28 C23 B1 C41B -175.6(9) . . . . ?
C24 C23 B1 C41B 5.8(11) . . . . ?
C30 C29 B1 C41A 169.3(5) . . . . ?
C34 C29 B1 C41A -16.3(8) . . . . ?
C30 C29 B1 C23 40.0(7) . . . . ?
C34 C29 B1 C23 -145.6(6) . . . . ?
C30 C29 B1 C35 -79.9(6) . . . . ?
C34 C29 B1 C35 94.5(7) . . . . ?
C30 C29 B1 C41B 147.8(8) . . . . ?
C34 C29 B1 C41B -37.8(10) . . . . ?
C36 C35 B1 C41A 86.1(6) . . . . ?
C40 C35 B1 C41A -89.8(6) . . . . ?
C36 C35 B1 C23 -155.1(5) . . . . ?
C40 C35 B1 C23 29.0(8) . . . . ?
C36 C35 B1 C29 -34.5(7) . . . . ?
C40 C35 B1 C29 149.6(5) . . . . ?
C36 C35 B1 C41B 72.1(12) . . . . ?
C40 C35 B1 C41B -103.8(11) . . . . ?
C30 C29 C34 C33 1.0(11) . . . . ?
B1 C29 C34 C33 -173.8(7) . . . . ?
C29 C34 C33 C32 -2.5(14) . . . . ?
C34 C33 C32 C31 2.0(15) . . . . ?
C30 C31 C32 C33 -0.2(12) . . . . ?
C35 C40 C39 C38 -2.6(12) . . . . ?
C35 C36 C37 C38 -2.3(13) . . . . ?
C40 C39 C38 C37 1.4(14) . . . . ?
C36 C37 C38 C39 1.0(15) . . . . ?
C23 B1 C41A C42A -109.3(7) . . . . ?
C29 B1 C41A C42A 121.8(7) . . . . ?
C35 B1 C41A C42A 8.0(7) . . . . ?
C23 B1 C41A C46A 71.4(7) . . . . ?
C29 B1 C41A C46A -57.5(7) . . . . ?
C35 B1 C41A C46A -171.3(5) . . . . ?
C46A C41A C42A C43A 1.0(9) . . . . ?
B1 C41A C42A C43A -178.3(6) . . . . ?
C41A C42A C43A C44A -1.9(10) . . . . ?
C42A C43A C44A C45A 1.8(10) . . . . ?
C43A C44A C45A C46A -0.8(10) . . . . ?
C42A C41A C46A C45A 0.0(10) . . . . ?
B1 C41A C46A C45A 179.4(6) . . . . ?
C44A C45A C46A C41A -0.1(10) . . . . ?
C23 B1 C41B C42B -104.7(14) . . . . ?
C29 B1 C41B C42B 142.4(14) . . . . ?
C35 B1 C41B C42B 29.6(19) . . . . ?
C23 B1 C41B C46B 68.0(19) . . . . ?
C29 B1 C41B C46B -44.9(18) . . . . ?
C35 B1 C41B C46B -157.7(14) . . . . ?
C46B C41B C42B C43B -1(3) . . . . ?
B1 C41B C42B C43B 173.3(16) . . . . ?
C41B C42B C43B C44B -4(3) . . . . ?
C42B C43B C44B C45B 6(3) . . . . ?
C43B C44B C45B C46B -3(3) . . . . ?
C44B C45B C46B C41B -1(3) . . . . ?
C42B C41B C46B C45B 3(3) . . . . ?
B1 C41B C46B C45B -169.3(15) . . . . ?
