#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:20:01 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714947.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_7714947
loop_
_publ_author_name
'Jalwal, Sachin'
'Regina, Anitta'
'Atreya, Vaishnavi'
'Paranjothy, Manikandan'
'Chakraborty, Subrata'
_publ_section_title
;
 NNN manganese complex-catalyzed α-alkylation of methyl ketones
 using alcohols: an experimental and computational study.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3236
_journal_page_last               3243
_journal_paper_doi               10.1039/d3dt04321e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Br, C18 H13 Mn N3 O3, C H Cl3'
_chemical_formula_sum            'C19 H14 Br Cl3 Mn N3 O3'
_chemical_formula_weight         573.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-09-17 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                101.388(2)
_cell_angle_beta                 106.123(2)
_cell_angle_gamma                103.595(2)
_cell_formula_units_Z            4
_cell_length_a                   10.0855(9)
_cell_length_b                   14.7980(11)
_cell_length_c                   16.4672(13)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.21
_cell_volume                     2202.1(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0754
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64016
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.367
_diffrn_reflns_theta_min         2.160
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.804
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4763
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1660 before and 0.0949 after correction.
The Ratio of minimum to maximum transmission is 0.6387.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         10957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0416
_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)+(0.0436P)²+2.3470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8427
_reflns_number_total             10957
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04321e2.cif
_cod_data_source_block           tricli
_cod_depositor_comments          'Adding full bibliography for 7714947.cif.'
_cod_database_code               7714947
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C37(H37), C38(H38)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C29(H29), C30(H30),
  C31(H31), C34(H34), C35(H35), C36(H36)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.52940(3) -0.09289(2) 0.31110(2) 0.01981(8) Uani 1 1 d . . . . .
Br2 Br 0.96746(3) 0.24013(2) 0.26440(2) 0.01663(8) Uani 1 1 d . . . . .
C1 C 0.6830(3) 0.3705(2) 0.23575(18) 0.0165(6) Uani 1 1 d . . . . .
C2 C 0.4139(3) 0.3269(2) 0.21970(19) 0.0172(6) Uani 1 1 d . . . . .
C3 C 0.5285(3) 0.1934(2) 0.1851(2) 0.0178(6) Uani 1 1 d . . . . .
C4 C 0.3266(3) 0.21944(19) 0.34995(18) 0.0138(6) Uani 1 1 d . . . . .
H4 H 0.275634 0.253011 0.317725 0.017 Uiso 1 1 calc R U . . .
C5 C 0.2675(3) 0.1752(2) 0.40311(19) 0.0153(6) Uani 1 1 d . . . . .
H5 H 0.178528 0.178878 0.406864 0.018 Uiso 1 1 calc R U . . .
C6 C 0.3436(3) 0.1246(2) 0.45148(19) 0.0159(6) Uani 1 1 d . . . . .
H6 H 0.307800 0.095913 0.489657 0.019 Uiso 1 1 calc R U . . .
C7 C 0.4726(3) 0.1179(2) 0.44164(18) 0.0147(6) Uani 1 1 d . . . . .
H7 H 0.523392 0.082698 0.471763 0.018 Uiso 1 1 calc R U . . .
C8 C 0.5259(3) 0.16372(19) 0.38670(18) 0.0122(5) Uani 1 1 d . . . . .
C9 C 0.6642(3) 0.1613(2) 0.37076(19) 0.0147(6) Uani 1 1 d . . . . .
H9A H 0.729485 0.149827 0.420487 0.018 Uiso 1 1 calc R U . . .
H9B H 0.644455 0.109500 0.318477 0.018 Uiso 1 1 calc R U . . .
C10 C 0.8074(3) 0.3307(2) 0.44279(18) 0.0132(6) Uani 1 1 d . . . . .
C11 C 0.9285(3) 0.3283(2) 0.5050(2) 0.0169(6) Uani 1 1 d . . . . .
H11 H 0.966232 0.277220 0.494703 0.020 Uiso 1 1 calc R U . . .
C12 C 0.9958(3) 0.4036(2) 0.58466(19) 0.0195(6) Uani 1 1 d . . . . .
H12 H 1.077664 0.401635 0.626789 0.023 Uiso 1 1 calc R U . . .
C13 C 0.9413(3) 0.4798(2) 0.6006(2) 0.0188(6) Uani 1 1 d . . . . .
H13 H 0.985956 0.528484 0.653621 0.023 Uiso 1 1 calc R U . . .
C14 C 0.8180(3) 0.4845(2) 0.53684(19) 0.0154(6) Uani 1 1 d . . . . .
C15 C 0.7511(3) 0.4086(2) 0.45779(18) 0.0129(6) Uani 1 1 d . . . . .
C16 C 0.5822(3) 0.4833(2) 0.4027(2) 0.0171(6) Uani 1 1 d . . . . .
H16 H 0.501803 0.483488 0.358317 0.021 Uiso 1 1 calc R U . . .
C17 C 0.6439(3) 0.5622(2) 0.4792(2) 0.0210(7) Uani 1 1 d . . . . .
H17 H 0.605424 0.613544 0.484165 0.025 Uiso 1 1 calc R U . . .
C18 C 0.7607(3) 0.5631(2) 0.5463(2) 0.0191(6) Uani 1 1 d . . . . .
H18 H 0.801880 0.614608 0.597387 0.023 Uiso 1 1 calc R U . . .
C19 C 1.1626(3) 0.1877(2) 0.63539(18) 0.0151(6) Uani 1 1 d . . . . .
C20 C 0.8965(3) 0.1262(2) 0.6189(2) 0.0183(6) Uani 1 1 d . . . . .
C21 C 1.0473(3) 0.0090(2) 0.61761(19) 0.0155(6) Uani 1 1 d . . . . .
C22 C 0.8249(3) 0.0478(2) 0.76705(18) 0.0141(6) Uani 1 1 d . . . . .
H22 H 0.769441 0.075689 0.730484 0.017 Uiso 1 1 calc R U . . .
C23 C 0.7657(3) 0.0014(2) 0.81918(19) 0.0166(6) Uani 1 1 d . . . . .
H23 H 0.671909 -0.001830 0.817987 0.020 Uiso 1 1 calc R U . . .
C24 C 0.8478(3) -0.0405(2) 0.87354(19) 0.0170(6) Uani 1 1 d . . . . .
H24 H 0.809028 -0.073544 0.908319 0.020 Uiso 1 1 calc R U . . .
C25 C 0.9880(3) -0.0326(2) 0.87543(19) 0.0160(6) Uani 1 1 d . . . . .
H25 H 1.045427 -0.059082 0.912401 0.019 Uiso 1 1 calc R U . . .
C26 C 1.0419(3) 0.01531(19) 0.82153(18) 0.0131(6) Uani 1 1 d . . . . .
C27 C 1.1904(3) 0.0249(2) 0.8165(2) 0.0158(6) Uani 1 1 d . . . . .
H27A H 1.257549 0.030613 0.873688 0.019 Uiso 1 1 calc R U . . .
H27B H 1.188284 -0.032126 0.774677 0.019 Uiso 1 1 calc R U . . .
C28 C 1.3005(3) 0.2012(2) 0.85992(18) 0.0137(6) Uani 1 1 d . . . . .
C29 C 1.4268(3) 0.2201(2) 0.9279(2) 0.0207(6) Uani 1 1 d . . . . .
H29 H 1.477138 0.174928 0.929601 0.025 Uiso 1 1 calc R U . . .
C30 C 1.4809(4) 0.3085(2) 0.9958(2) 0.0263(7) Uani 1 1 d . . . . .
H30 H 1.566759 0.320941 1.041957 0.032 Uiso 1 1 calc R U . . .
C31 C 1.4088(4) 0.3754(2) 0.9942(2) 0.0247(7) Uani 1 1 d . . . . .
H31 H 1.444870 0.432578 1.039887 0.030 Uiso 1 1 calc R U . . .
C32 C 1.2797(3) 0.3591(2) 0.9241(2) 0.0192(6) Uani 1 1 d . . . . .
C33 C 1.2257(3) 0.2708(2) 0.85630(18) 0.0142(6) Uani 1 1 d . . . . .
C34 C 1.2007(4) 0.4260(2) 0.9157(2) 0.0251(7) Uani 1 1 d . . . . .
H34 H 1.233031 0.485644 0.957975 0.030 Uiso 1 1 calc R U . . .
C35 C 1.0768(4) 0.4027(2) 0.8452(2) 0.0253(7) Uani 1 1 d . . . . .
H35 H 1.023406 0.445846 0.839490 0.030 Uiso 1 1 calc R U . . .
C36 C 1.0305(3) 0.3130(2) 0.7812(2) 0.0189(6) Uani 1 1 d . . . . .
H36 H 0.945547 0.298038 0.733739 0.023 Uiso 1 1 calc R U . . .
C37 C -0.0381(4) 0.2613(2) 0.0576(2) 0.0227(7) Uani 1 1 d . . . . .
H37 H 0.002352 0.258844 0.118229 0.027 Uiso 1 1 calc R U . . .
C38 C 0.5933(4) 0.3463(2) 0.7602(2) 0.0244(7) Uani 1 1 d . . . . .
H38 H 0.539432 0.277438 0.732214 0.029 Uiso 1 1 calc R U . . .
Cl1 Cl 0.05362(9) 0.20875(5) -0.00627(5) 0.02423(17) Uani 1 1 d . . . . .
Cl2 Cl -0.22314(10) 0.19430(8) 0.01545(7) 0.0447(2) Uani 1 1 d . . . . .
Cl3 Cl -0.01128(13) 0.38333(7) 0.05775(6) 0.0430(3) Uani 1 1 d . . . . .
Cl4 Cl 0.67917(11) 0.39057(7) 0.68969(6) 0.0375(2) Uani 1 1 d . . . . .
Cl5 Cl 0.46911(9) 0.40887(6) 0.77742(6) 0.02721(18) Uani 1 1 d . . . . .
Cl6 Cl 0.72268(10) 0.35775(7) 0.86130(6) 0.0362(2) Uani 1 1 d . . . . .
Mn1 Mn 0.56837(5) 0.29501(3) 0.27975(3) 0.01187(10) Uani 1 1 d . . . . .
Mn2 Mn 1.06208(5) 0.12127(3) 0.69305(3) 0.01138(10) Uani 1 1 d . . . . .
N1 N 0.4554(2) 0.21632(16) 0.34241(15) 0.0116(5) Uani 1 1 d . . . . .
N2 N 0.7314(3) 0.25643(16) 0.35887(15) 0.0125(5) Uani 1 1 d . . . . .
H2 H 0.795(4) 0.249(2) 0.333(2) 0.022(9) Uiso 1 1 d . . . . .
N3 N 0.6331(3) 0.40867(16) 0.39090(15) 0.0128(5) Uani 1 1 d . . . . .
N4 N 0.9609(2) 0.05429(16) 0.76711(15) 0.0122(5) Uani 1 1 d . . . . .
N5 N 1.2388(3) 0.11274(17) 0.78797(15) 0.0123(5) Uani 1 1 d . . . . .
H5A H 1.304(4) 0.106(3) 0.765(2) 0.024(9) Uiso 1 1 d . . . . .
N6 N 1.1021(3) 0.24876(17) 0.78532(16) 0.0144(5) Uani 1 1 d . . . . .
O1 O 0.7502(2) 0.41918(16) 0.20645(14) 0.0254(5) Uani 1 1 d . . . . .
O2 O 0.3162(2) 0.34587(17) 0.18135(15) 0.0276(5) Uani 1 1 d . . . . .
O3 O 0.5041(3) 0.13185(16) 0.12308(14) 0.0267(5) Uani 1 1 d . . . . .
O4 O 1.2166(2) 0.23075(15) 0.59674(14) 0.0207(5) Uani 1 1 d . . . . .
O5 O 0.7914(2) 0.12899(18) 0.57072(15) 0.0281(5) Uani 1 1 d . . . . .
O6 O 1.0397(2) -0.06036(14) 0.56792(13) 0.0197(5) Uani 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'
Br Br -0.2901 2.4595 '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'
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
O1 C1 Mn1 177.1(3) . . ?
O2 C2 Mn1 179.2(3) . . ?
O3 C3 Mn1 177.1(3) . . ?
C5 C4 H4 118.6 . . ?
N1 C4 H4 118.6 . . ?
N1 C4 C5 122.8(2) . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.5(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 124.2(2) . . ?
N1 C8 C7 121.8(3) . . ?
N1 C8 C9 114.0(2) . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
N2 C9 C8 108.0(2) . . ?
N2 C9 H9A 110.1 . . ?
N2 C9 H9B 110.1 . . ?
C11 C10 C15 120.2(3) . . ?
C11 C10 N2 123.5(3) . . ?
C15 C10 N2 116.3(2) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C18 123.7(3) . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 C18 117.9(3) . . ?
C10 C15 C14 120.5(3) . . ?
N3 C15 C10 117.1(2) . . ?
N3 C15 C14 122.3(3) . . ?
C17 C16 H16 118.4 . . ?
N3 C16 H16 118.4 . . ?
N3 C16 C17 123.2(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C14 C18 H18 120.5 . . ?
C17 C18 C14 119.1(3) . . ?
C17 C18 H18 120.5 . . ?
O4 C19 Mn2 175.2(2) . . ?
O5 C20 Mn2 179.2(3) . . ?
O6 C21 Mn2 177.6(3) . . ?
C23 C22 H22 118.9 . . ?
N4 C22 H22 118.9 . . ?
N4 C22 C23 122.3(3) . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(3) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 123.3(2) . . ?
N4 C26 C25 121.7(3) . . ?
N4 C26 C27 115.0(2) . . ?
C26 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
N5 C27 C26 108.9(2) . . ?
N5 C27 H27A 109.9 . . ?
N5 C27 H27B 109.9 . . ?
C29 C28 C33 120.0(3) . . ?
C29 C28 N5 123.2(3) . . ?
C33 C28 N5 116.8(2) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C33 118.5(3) . . ?
C31 C32 C34 124.5(3) . . ?
C34 C32 C33 117.1(3) . . ?
C28 C33 C32 120.0(3) . . ?
N6 C33 C28 117.3(2) . . ?
N6 C33 C32 122.7(3) . . ?
C32 C34 H34 120.2 . . ?
C35 C34 C32 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(3) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 118.5 . . ?
N6 C36 C35 123.1(3) . . ?
N6 C36 H36 118.5 . . ?
Cl1 C37 H37 108.7 . . ?
Cl2 C37 H37 108.7 . . ?
Cl2 C37 Cl1 109.42(17) . . ?
Cl2 C37 Cl3 111.59(17) . . ?
Cl3 C37 H37 108.7 . . ?
Cl3 C37 Cl1 109.66(18) . . ?
Cl4 C38 H38 108.5 . . ?
Cl4 C38 Cl5 110.53(17) . . ?
Cl5 C38 H38 108.5 . . ?
Cl6 C38 H38 108.5 . . ?
Cl6 C38 Cl4 110.44(19) . . ?
Cl6 C38 Cl5 110.24(18) . . ?
C1 Mn1 C2 89.77(13) . . ?
C1 Mn1 C3 89.17(13) . . ?
C1 Mn1 N1 173.93(11) . . ?
C1 Mn1 N2 96.35(11) . . ?
C1 Mn1 N3 89.08(11) . . ?
C2 Mn1 N1 94.38(11) . . ?
C2 Mn1 N2 173.08(12) . . ?
C2 Mn1 N3 95.56(11) . . ?
C3 Mn1 C2 89.67(13) . . ?
C3 Mn1 N1 95.27(11) . . ?
C3 Mn1 N2 93.63(11) . . ?
C3 Mn1 N3 174.48(12) . . ?
N1 Mn1 N2 79.27(9) . . ?
N3 Mn1 N1 86.12(9) . . ?
N3 Mn1 N2 81.36(9) . . ?
C19 Mn2 N4 175.40(11) . . ?
C19 Mn2 N5 97.33(11) . . ?
C19 Mn2 N6 89.75(11) . . ?
C20 Mn2 C19 88.91(13) . . ?
C20 Mn2 C21 90.26(13) . . ?
C20 Mn2 N4 94.13(11) . . ?
C20 Mn2 N5 173.33(12) . . ?
C20 Mn2 N6 95.95(12) . . ?
C21 Mn2 C19 88.88(13) . . ?
C21 Mn2 N4 94.55(11) . . ?
C21 Mn2 N5 92.21(11) . . ?
C21 Mn2 N6 173.62(11) . . ?
N4 Mn2 N5 79.50(9) . . ?
N6 Mn2 N4 86.51(9) . . ?
N6 Mn2 N5 81.78(9) . . ?
C4 N1 C8 118.2(2) . . ?
C4 N1 Mn1 126.30(18) . . ?
C8 N1 Mn1 115.23(18) . . ?
C9 N2 Mn1 107.76(17) . . ?
C9 N2 H2 108(2) . . ?
C10 N2 C9 111.9(2) . . ?
C10 N2 Mn1 110.93(17) . . ?
C10 N2 H2 108(2) . . ?
Mn1 N2 H2 110(2) . . ?
C15 N3 Mn1 113.98(18) . . ?
C16 N3 C15 117.8(2) . . ?
C16 N3 Mn1 128.0(2) . . ?
C22 N4 Mn2 126.24(18) . . ?
C26 N4 C22 118.7(2) . . ?
C26 N4 Mn2 115.07(19) . . ?
C27 N5 Mn2 107.97(17) . . ?
C27 N5 H5A 108(2) . . ?
C28 N5 C27 113.1(2) . . ?
C28 N5 Mn2 110.20(17) . . ?
C28 N5 H5A 108(2) . . ?
Mn2 N5 H5A 109(2) . . ?
C33 N6 Mn2 113.51(18) . . ?
C36 N6 C33 118.0(3) . . ?
C36 N6 Mn2 128.3(2) . . ?
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
C1 Mn1 1.813(3) . ?
C1 O1 1.141(4) . ?
C2 Mn1 1.817(3) . ?
C2 O2 1.142(4) . ?
C3 Mn1 1.816(3) . ?
C3 O3 1.148(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(4) . ?
C4 N1 1.350(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(4) . ?
C8 C9 1.496(4) . ?
C8 N1 1.356(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N2 1.488(3) . ?
C10 C11 1.372(4) . ?
C10 C15 1.408(4) . ?
C10 N2 1.457(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.413(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.413(4) . ?
C14 C15 1.411(4) . ?
C14 C18 1.417(4) . ?
C15 N3 1.379(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.407(4) . ?
C16 N3 1.326(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(4) . ?
C18 H18 0.9300 . ?
C19 Mn2 1.825(3) . ?
C19 O4 1.139(4) . ?
C20 Mn2 1.802(3) . ?
C20 O5 1.149(4) . ?
C21 Mn2 1.814(3) . ?
C21 O6 1.151(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(4) . ?
C22 N4 1.352(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
C26 C27 1.497(4) . ?
C26 N4 1.350(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 N5 1.489(4) . ?
C28 C29 1.368(4) . ?
C28 C33 1.413(4) . ?
C28 N5 1.449(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.417(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.360(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.412(5) . ?
C32 C33 1.416(4) . ?
C32 C34 1.413(4) . ?
C33 N6 1.370(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.365(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.404(4) . ?
C36 H36 0.9300 . ?
C36 N6 1.322(4) . ?
C37 H37 0.9800 . ?
C37 Cl1 1.766(3) . ?
C37 Cl2 1.757(3) . ?
C37 Cl3 1.762(3) . ?
C38 H38 0.9800 . ?
C38 Cl4 1.766(3) . ?
C38 Cl5 1.774(3) . ?
C38 Cl6 1.755(3) . ?
Mn1 N1 2.055(2) . ?
Mn1 N2 2.067(2) . ?
Mn1 N3 2.052(2) . ?
Mn2 N4 2.051(2) . ?
Mn2 N5 2.067(2) . ?
Mn2 N6 2.050(2) . ?
N2 H2 0.88(4) . ?
N5 H5A 0.85(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
C4 C5 C6 C7 -2.3(4) . . . . ?
C5 C4 N1 C8 2.8(4) . . . . ?
C5 C4 N1 Mn1 -170.6(2) . . . . ?
C5 C6 C7 C8 2.1(4) . . . . ?
C6 C7 C8 C9 -179.8(3) . . . . ?
C6 C7 C8 N1 0.6(4) . . . . ?
C7 C8 C9 N2 -145.4(3) . . . . ?
C7 C8 N1 C4 -3.0(4) . . . . ?
C7 C8 N1 Mn1 171.0(2) . . . . ?
C8 C9 N2 C10 79.5(3) . . . . ?
C8 C9 N2 Mn1 -42.7(2) . . . . ?
C9 C8 N1 C4 177.4(2) . . . . ?
C9 C8 N1 Mn1 -8.5(3) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C10 C15 N3 C16 -177.6(3) . . . . ?
C10 C15 N3 Mn1 -2.1(3) . . . . ?
C11 C10 C15 C14 -0.3(4) . . . . ?
C11 C10 C15 N3 177.1(3) . . . . ?
C11 C10 N2 C9 65.5(3) . . . . ?
C11 C10 N2 Mn1 -174.1(2) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C12 C13 C14 C18 -176.3(3) . . . . ?
C13 C14 C15 C10 -0.7(4) . . . . ?
C13 C14 C15 N3 -178.0(3) . . . . ?
C13 C14 C18 C17 177.6(3) . . . . ?
C14 C15 N3 C16 -0.2(4) . . . . ?
C14 C15 N3 Mn1 175.2(2) . . . . ?
C15 C10 C11 C12 0.7(4) . . . . ?
C15 C10 N2 C9 -115.3(3) . . . . ?
C15 C10 N2 Mn1 5.1(3) . . . . ?
C15 C14 C18 C17 0.1(4) . . . . ?
C16 C17 C18 C14 0.6(5) . . . . ?
C17 C16 N3 C15 0.9(4) . . . . ?
C17 C16 N3 Mn1 -173.8(2) . . . . ?
C18 C14 C15 C10 177.0(3) . . . . ?
C18 C14 C15 N3 -0.3(4) . . . . ?
C22 C23 C24 C25 1.5(4) . . . . ?
C23 C22 N4 C26 -1.2(4) . . . . ?
C23 C22 N4 Mn2 -179.9(2) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C24 C25 C26 C27 -177.9(3) . . . . ?
C24 C25 C26 N4 -0.1(4) . . . . ?
C25 C26 C27 N5 -154.5(3) . . . . ?
C25 C26 N4 C22 1.4(4) . . . . ?
C25 C26 N4 Mn2 -179.8(2) . . . . ?
C26 C27 N5 C28 83.0(3) . . . . ?
C26 C27 N5 Mn2 -39.1(3) . . . . ?
C27 C26 N4 C22 179.4(2) . . . . ?
C27 C26 N4 Mn2 -1.8(3) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C28 C33 N6 C36 179.7(3) . . . . ?
C28 C33 N6 Mn2 -4.9(3) . . . . ?
C29 C28 C33 C32 -1.5(4) . . . . ?
C29 C28 C33 N6 178.2(3) . . . . ?
C29 C28 N5 C27 65.7(4) . . . . ?
C29 C28 N5 Mn2 -173.4(2) . . . . ?
C29 C30 C31 C32 -1.2(5) . . . . ?
C30 C31 C32 C33 1.1(4) . . . . ?
C30 C31 C32 C34 -177.7(3) . . . . ?
C31 C32 C33 C28 0.2(4) . . . . ?
C31 C32 C33 N6 -179.5(3) . . . . ?
C31 C32 C34 C35 -179.9(3) . . . . ?
C32 C33 N6 C36 -0.6(4) . . . . ?
C32 C33 N6 Mn2 174.8(2) . . . . ?
C32 C34 C35 C36 -0.9(5) . . . . ?
C33 C28 C29 C30 1.5(4) . . . . ?
C33 C28 N5 C27 -116.0(3) . . . . ?
C33 C28 N5 Mn2 4.9(3) . . . . ?
C33 C32 C34 C35 1.3(4) . . . . ?
C34 C32 C33 C28 179.1(3) . . . . ?
C34 C32 C33 N6 -0.6(4) . . . . ?
C34 C35 C36 N6 -0.4(5) . . . . ?
C35 C36 N6 C33 1.1(4) . . . . ?
C35 C36 N6 Mn2 -173.5(2) . . . . ?
N1 C4 C5 C6 -0.1(4) . . . . ?
N1 C8 C9 N2 34.1(3) . . . . ?
N2 C10 C11 C12 179.9(3) . . . . ?
N2 C10 C15 C14 -179.5(2) . . . . ?
N2 C10 C15 N3 -2.1(4) . . . . ?
N3 C16 C17 C18 -1.1(5) . . . . ?
N4 C22 C23 C24 -0.2(4) . . . . ?
N4 C26 C27 N5 27.6(3) . . . . ?
N5 C28 C29 C30 179.7(3) . . . . ?
N5 C28 C33 C32 -179.8(2) . . . . ?
N5 C28 C33 N6 -0.1(4) . . . . ?
