#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:13:04 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/82/4348205.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_4348205
loop_
_publ_author_name
'Nath, Jayanta Kumar'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Twisted conformations in complexes of
 N-(3-imidazol-1-yl-propyl)-1,8-naphthalimide and fluorescence properties
;
_journal_issue                   4
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              342
_journal_paper_doi               10.1039/C4QI00028E
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C78 H66 Mn N16 O8 S2'
_chemical_formula_weight         1474.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.575(4)
_cell_angle_beta                 103.794(4)
_cell_angle_gamma                99.258(4)
_cell_formula_units_Z            1
_cell_length_a                   10.6242(7)
_cell_length_b                   11.2787(6)
_cell_length_c                   15.7505(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1790.86(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22297
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             767
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                4095
_reflns_number_total             6370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00028e5.cif
_cod_data_source_block           Complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1790.86(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4348205
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.0000 0.5000 0.0000 0.04148(15) Uani 1 2 d S
S1 S 0.09793(9) 0.19425(7) -0.20293(5) 0.0796(3) Uani 1 1 d .
O1 O 0.57342(18) 0.54937(18) 0.41756(12) 0.0740(6) Uani 1 1 d .
O2 O 0.75873(18) 0.29756(17) 0.26458(11) 0.0733(6) Uani 1 1 d .
O5 O -0.49740(19) 0.98725(18) -0.19231(11) 0.0788(6) Uani 1 1 d .
O6 O -0.32237(19) 0.78658(18) -0.38453(13) 0.0837(6) Uani 1 1 d .
N1 N 0.21254(19) 0.57173(18) 0.07905(12) 0.0487(5) Uani 1 1 d .
N2 N 0.42915(19) 0.58691(19) 0.12541(12) 0.0494(5) Uani 1 1 d .
N3 N 0.66111(19) 0.41691(18) 0.34251(12) 0.0481(5) Uani 1 1 d .
N4 N -0.00529(19) 0.66690(17) -0.06849(12) 0.0469(5) Uani 1 1 d .
N5 N -0.0449(2) 0.84330(18) -0.10605(12) 0.0483(5) Uani 1 1 d .
N6 N -0.41980(19) 0.87488(17) -0.28873(13) 0.0495(5) Uani 1 1 d .
N7 N 0.0726(2) 0.4025(2) -0.10369(13) 0.0565(6) Uani 1 1 d .
C1 C 0.3149(2) 0.5207(2) 0.07546(15) 0.0511(7) Uani 1 1 d .
H1 H 0.3082 0.4465 0.0417 0.061 Uiso 1 1 calc R
C2 C 0.2660(3) 0.6769(2) 0.13462(18) 0.0679(8) Uani 1 1 d .
H2 H 0.2181 0.7333 0.1510 0.081 Uiso 1 1 calc R
C3 C 0.3980(3) 0.6883(3) 0.16287(18) 0.0744(9) Uani 1 1 d .
H3 H 0.4564 0.7530 0.2006 0.089 Uiso 1 1 calc R
C4 C 0.5613(2) 0.5595(3) 0.13161(16) 0.0606(7) Uani 1 1 d .
H4A H 0.6133 0.6242 0.1112 0.073 Uiso 1 1 calc R
H4B H 0.5530 0.4852 0.0924 0.073 Uiso 1 1 calc R
C5 C 0.6349(2) 0.5450(2) 0.22416(15) 0.0596(7) Uani 1 1 d .
H5A H 0.7247 0.5380 0.2242 0.072 Uiso 1 1 calc R
H5B H 0.6390 0.6176 0.2639 0.072 Uiso 1 1 calc R
C6 C 0.5728(2) 0.4357(2) 0.25919(15) 0.0570(7) Uani 1 1 d .
H6A H 0.4890 0.4483 0.2693 0.068 Uiso 1 1 calc R
H6B H 0.5560 0.3641 0.2158 0.068 Uiso 1 1 calc R
C7 C 0.6516(2) 0.4814(2) 0.42079(16) 0.0497(6) Uani 1 1 d .
C8 C 0.7402(2) 0.4615(2) 0.50354(15) 0.0429(6) Uani 1 1 d .
C9 C 0.7284(3) 0.5134(2) 0.58309(17) 0.0579(7) Uani 1 1 d .
H9 H 0.6618 0.5573 0.5847 0.070 Uiso 1 1 calc R
C10 C 0.8164(3) 0.5001(2) 0.66192(17) 0.0651(8) Uani 1 1 d .
H10 H 0.8064 0.5332 0.7158 0.078 Uiso 1 1 calc R
C11 C 0.9160(3) 0.4394(2) 0.66006(17) 0.0619(8) Uani 1 1 d .
H11 H 0.9746 0.4328 0.7129 0.074 Uiso 1 1 calc R
C12 C 0.9327(2) 0.3861(2) 0.57993(16) 0.0488(6) Uani 1 1 d .
C13 C 1.0376(3) 0.3264(2) 0.57392(19) 0.0602(7) Uani 1 1 d .
H13 H 1.0986 0.3190 0.6254 0.072 Uiso 1 1 calc R
C14 C 1.0520(3) 0.2793(2) 0.4949(2) 0.0630(8) Uani 1 1 d .
H14 H 1.1241 0.2431 0.4926 0.076 Uiso 1 1 calc R
C15 C 0.9585(3) 0.2852(2) 0.41691(18) 0.0566(7) Uani 1 1 d .
H15 H 0.9674 0.2506 0.3631 0.068 Uiso 1 1 calc R
C16 C 0.8539(2) 0.3414(2) 0.41910(15) 0.0437(6) Uani 1 1 d .
C17 C 0.8408(2) 0.3956(2) 0.50006(15) 0.0413(6) Uani 1 1 d .
C18 C 0.7575(3) 0.3478(2) 0.33629(16) 0.0499(6) Uani 1 1 d .
C19 C -0.0652(2) 0.7580(2) -0.05483(15) 0.0488(6) Uani 1 1 d .
H19 H -0.1157 0.7625 -0.0142 0.059 Uiso 1 1 calc R
C20 C 0.0558(3) 0.6964(3) -0.13301(17) 0.0607(7) Uani 1 1 d .
H20 H 0.1058 0.6489 -0.1573 0.073 Uiso 1 1 calc R
C21 C 0.0329(3) 0.8043(3) -0.15617(17) 0.0667(8) Uani 1 1 d .
H21 H 0.0641 0.8444 -0.1981 0.080 Uiso 1 1 calc R
C22 C -0.0971(3) 0.9553(2) -0.10766(16) 0.0608(7) Uani 1 1 d .
H22A H -0.0244 1.0236 -0.0973 0.073 Uiso 1 1 calc R
H22B H -0.1397 0.9639 -0.0600 0.073 Uiso 1 1 calc R
C23 C -0.1957(2) 0.9593(2) -0.19438(16) 0.0619(8) Uani 1 1 d .
H23A H -0.2257 1.0361 -0.1917 0.074 Uiso 1 1 calc R
H23B H -0.1521 0.9548 -0.2418 0.074 Uiso 1 1 calc R
C24 C -0.3142(2) 0.8562(2) -0.21476(16) 0.0607(7) Uani 1 1 d .
H24A H -0.2872 0.7803 -0.2294 0.073 Uiso 1 1 calc R
H24B H -0.3476 0.8505 -0.1628 0.073 Uiso 1 1 calc R
C25 C -0.5088(3) 0.9440(2) -0.26840(17) 0.0533(7) Uani 1 1 d .
C26 C -0.6144(2) 0.9615(2) -0.34335(15) 0.0457(6) Uani 1 1 d .
C27 C -0.7073(3) 1.0263(2) -0.32749(18) 0.0615(7) Uani 1 1 d .
H27 H -0.7030 1.0584 -0.2700 0.074 Uiso 1 1 calc R
C28 C -0.8083(3) 1.0441(3) -0.3974(2) 0.0718(8) Uani 1 1 d .
H28 H -0.8707 1.0884 -0.3861 0.086 Uiso 1 1 calc R
C29 C -0.8160(3) 0.9974(2) -0.48142(19) 0.0633(8) Uani 1 1 d .
H29 H -0.8837 1.0105 -0.5271 0.076 Uiso 1 1 calc R
C30 C -0.7237(2) 0.9294(2) -0.50120(16) 0.0494(6) Uani 1 1 d .
C31 C -0.7281(3) 0.8775(2) -0.58691(17) 0.0601(7) Uani 1 1 d .
H31 H -0.7959 0.8867 -0.6341 0.072 Uiso 1 1 calc R
C32 C -0.6356(3) 0.8143(3) -0.60212(17) 0.0639(8) Uani 1 1 d .
H32 H -0.6410 0.7804 -0.6594 0.077 Uiso 1 1 calc R
C33 C -0.5314(3) 0.7993(2) -0.53230(17) 0.0584(7) Uani 1 1 d .
H33 H -0.4678 0.7566 -0.5435 0.070 Uiso 1 1 calc R
C34 C -0.5241(2) 0.8479(2) -0.44753(15) 0.0454(6) Uani 1 1 d .
C35 C -0.6203(2) 0.91261(19) -0.43006(15) 0.0414(6) Uani 1 1 d .
C36 C -0.4145(3) 0.8330(2) -0.37413(17) 0.0540(7) Uani 1 1 d .
C37 C 0.0828(2) 0.3159(2) -0.14483(15) 0.0466(6) Uani 1 1 d .
N8 N 0.4045(5) 0.2360(4) 0.0206(2) 0.1438(16) Uani 1 1 d .
C38 C 0.6148(4) 0.1462(4) 0.0307(3) 0.1396(16) Uani 1 1 d .
H38A H 0.6222 0.0947 0.0761 0.209 Uiso 1 1 calc R
H38B H 0.6917 0.2096 0.0447 0.209 Uiso 1 1 calc R
H38C H 0.6079 0.0992 -0.0249 0.209 Uiso 1 1 calc R
C39 C 0.4985(5) 0.1992(4) 0.0253(2) 0.1005(13) 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'
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'
S S 0.1246 0.1234 '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
N7 Mn1 N7 180.0 2_565 .
N7 Mn1 N4 92.68(7) 2_565 2_565
N7 Mn1 N4 87.33(7) . 2_565
N7 Mn1 N4 87.33(7) 2_565 .
N7 Mn1 N4 92.67(7) . .
N4 Mn1 N4 180.0 2_565 .
N7 Mn1 N1 89.66(7) 2_565 2_565
N7 Mn1 N1 90.34(7) . 2_565
N4 Mn1 N1 91.88(7) 2_565 2_565
N4 Mn1 N1 88.12(7) . 2_565
N7 Mn1 N1 90.34(7) 2_565 .
N7 Mn1 N1 89.66(7) . .
N4 Mn1 N1 88.12(7) 2_565 .
N4 Mn1 N1 91.88(7) . .
N1 Mn1 N1 180.0 2_565 .
C1 N1 C2 104.0(2) . .
C1 N1 Mn1 126.09(16) . .
C2 N1 Mn1 129.78(18) . .
C1 N2 C3 105.7(2) . .
C1 N2 C4 126.5(2) . .
C3 N2 C4 127.6(2) . .
C18 N3 C7 125.1(2) . .
C18 N3 C6 117.4(2) . .
C7 N3 C6 117.1(2) . .
C19 N4 C20 104.6(2) . .
C19 N4 Mn1 128.29(17) . .
C20 N4 Mn1 127.09(18) . .
C19 N5 C21 106.5(2) . .
C19 N5 C22 126.2(2) . .
C21 N5 C22 127.3(2) . .
C25 N6 C36 125.2(2) . .
C25 N6 C24 117.0(2) . .
C36 N6 C24 117.4(2) . .
C37 N7 Mn1 152.8(2) . .
N1 C1 N2 113.0(2) . .
N1 C1 H1 123.5 . .
N2 C1 H1 123.5 . .
C3 C2 N1 110.7(2) . .
C3 C2 H2 124.7 . .
N1 C2 H2 124.7 . .
C2 C3 N2 106.6(2) . .
C2 C3 H3 126.7 . .
N2 C3 H3 126.7 . .
N2 C4 C5 113.9(2) . .
N2 C4 H4A 108.8 . .
C5 C4 H4A 108.8 . .
N2 C4 H4B 108.8 . .
C5 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
C6 C5 C4 114.0(2) . .
C6 C5 H5A 108.7 . .
C4 C5 H5A 108.7 . .
C6 C5 H5B 108.7 . .
C4 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
N3 C6 C5 110.43(19) . .
N3 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
N3 C6 H6B 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
O1 C7 N3 119.7(2) . .
O1 C7 C8 123.8(2) . .
N3 C7 C8 116.5(2) . .
C9 C8 C17 120.6(2) . .
C9 C8 C7 119.6(2) . .
C17 C8 C7 119.7(2) . .
C8 C9 C10 120.1(3) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 120.4(3) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 121.4(3) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C11 C12 C13 123.7(3) . .
C11 C12 C17 118.4(2) . .
C13 C12 C17 117.8(2) . .
C14 C13 C12 121.7(3) . .
C14 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
C13 C14 C15 120.1(3) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 120.5(3) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 120.1(2) . .
C15 C16 C18 119.7(2) . .
C17 C16 C18 120.1(2) . .
C8 C17 C16 121.3(2) . .
C8 C17 C12 119.1(2) . .
C16 C17 C12 119.6(2) . .
O2 C18 N3 119.8(2) . .
O2 C18 C16 123.6(2) . .
N3 C18 C16 116.6(2) . .
N4 C19 N5 112.2(2) . .
N4 C19 H19 123.9 . .
N5 C19 H19 123.9 . .
C21 C20 N4 110.1(2) . .
C21 C20 H20 124.9 . .
N4 C20 H20 124.9 . .
C20 C21 N5 106.6(2) . .
C20 C21 H21 126.7 . .
N5 C21 H21 126.7 . .
N5 C22 C23 113.1(2) . .
N5 C22 H22A 109.0 . .
C23 C22 H22A 109.0 . .
N5 C22 H22B 109.0 . .
C23 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
C24 C23 C22 112.3(2) . .
C24 C23 H23A 109.1 . .
C22 C23 H23A 109.1 . .
C24 C23 H23B 109.1 . .
C22 C23 H23B 109.1 . .
H23A C23 H23B 107.9 . .
N6 C24 C23 111.39(19) . .
N6 C24 H24A 109.4 . .
C23 C24 H24A 109.4 . .
N6 C24 H24B 109.4 . .
C23 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
O5 C25 N6 120.6(2) . .
O5 C25 C26 123.1(2) . .
N6 C25 C26 116.3(2) . .
C27 C26 C35 120.2(2) . .
C27 C26 C25 119.2(2) . .
C35 C26 C25 120.7(2) . .
C26 C27 C28 120.3(3) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C29 C28 C27 120.5(3) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C28 C29 C30 121.5(3) . .
C28 C29 H29 119.3 . .
C30 C29 H29 119.3 . .
C31 C30 C29 123.8(2) . .
C31 C30 C35 118.3(2) . .
C29 C30 C35 117.8(2) . .
C32 C31 C30 121.3(2) . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C31 C32 C33 120.8(3) . .
C31 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C34 C33 C32 119.7(3) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C33 C34 C35 120.4(2) . .
C33 C34 C36 119.9(2) . .
C35 C34 C36 119.7(2) . .
C26 C35 C34 120.8(2) . .
C26 C35 C30 119.7(2) . .
C34 C35 C30 119.5(2) . .
O6 C36 N6 119.6(2) . .
O6 C36 C34 123.6(2) . .
N6 C36 C34 116.8(2) . .
N7 C37 S1 179.6(3) . .
C39 C38 H38A 109.5 . .
C39 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C39 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N8 C39 C38 177.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N7 2.236(2) 2_565
Mn1 N7 2.236(2) .
Mn1 N4 2.2606(19) 2_565
Mn1 N4 2.2606(19) .
Mn1 N1 2.2758(19) 2_565
Mn1 N1 2.2758(19) .
S1 C37 1.625(3) .
O1 C7 1.214(3) .
O2 C18 1.217(3) .
O5 C25 1.219(3) .
O6 C36 1.217(3) .
N1 C1 1.319(3) .
N1 C2 1.356(3) .
N2 C1 1.338(3) .
N2 C3 1.360(3) .
N2 C4 1.469(3) .
N3 C18 1.398(3) .
N3 C7 1.403(3) .
N3 C6 1.476(3) .
N4 C19 1.319(3) .
N4 C20 1.370(3) .
N5 C19 1.337(3) .
N5 C21 1.365(3) .
N5 C22 1.459(3) .
N6 C25 1.392(3) .
N6 C36 1.399(3) .
N6 C24 1.470(3) .
N7 C37 1.153(3) .
C1 H1 0.9300 .
C2 C3 1.347(3) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.519(3) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.517(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.475(3) .
C8 C9 1.373(3) .
C8 C17 1.404(3) .
C9 C10 1.402(3) .
C9 H9 0.9300 .
C10 C11 1.353(3) .
C10 H10 0.9300 .
C11 C12 1.407(3) .
C11 H11 0.9300 .
C12 C13 1.409(3) .
C12 C17 1.422(3) .
C13 C14 1.358(3) .
C13 H13 0.9300 .
C14 C15 1.398(3) .
C14 H14 0.9300 .
C15 C16 1.371(3) .
C15 H15 0.9300 .
C16 C17 1.407(3) .
C16 C18 1.470(3) .
C19 H19 0.9300 .
C20 C21 1.346(3) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.519(3) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.518(3) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.475(3) .
C26 C27 1.373(3) .
C26 C35 1.405(3) .
C27 C28 1.398(3) .
C27 H27 0.9300 .
C28 C29 1.355(3) .
C28 H28 0.9300 .
C29 C30 1.411(3) .
C29 H29 0.9300 .
C30 C31 1.405(3) .
C30 C35 1.421(3) .
C31 C32 1.355(3) .
C31 H31 0.9300 .
C32 C33 1.407(3) .
C32 H32 0.9300 .
C33 C34 1.373(3) .
C33 H33 0.9300 .
C34 C35 1.410(3) .
C34 C36 1.477(3) .
N8 C39 1.131(5) .
C38 C39 1.445(5) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
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
N7 Mn1 N1 C1 154.7(2) 2_565
N7 Mn1 N1 C1 -25.3(2) .
N4 Mn1 N1 C1 62.0(2) 2_565
N4 Mn1 N1 C1 -118.0(2) .
N1 Mn1 N1 C1 135(31) 2_565
N7 Mn1 N1 C2 -30.3(2) 2_565
N7 Mn1 N1 C2 149.7(2) .
N4 Mn1 N1 C2 -123.0(2) 2_565
N4 Mn1 N1 C2 57.0(2) .
N1 Mn1 N1 C2 -50(31) 2_565
N7 Mn1 N4 C19 -15.4(2) 2_565
N7 Mn1 N4 C19 164.6(2) .
N4 Mn1 N4 C19 154(8) 2_565
N1 Mn1 N4 C19 74.4(2) 2_565
N1 Mn1 N4 C19 -105.6(2) .
N7 Mn1 N4 C20 163.4(2) 2_565
N7 Mn1 N4 C20 -16.6(2) .
N4 Mn1 N4 C20 -27(8) 2_565
N1 Mn1 N4 C20 -106.9(2) 2_565
N1 Mn1 N4 C20 73.1(2) .
N7 Mn1 N7 C37 174(11) 2_565
N4 Mn1 N7 C37 28.7(4) 2_565
N4 Mn1 N7 C37 -151.3(4) .
N1 Mn1 N7 C37 -63.2(4) 2_565
N1 Mn1 N7 C37 116.8(4) .
C2 N1 C1 N2 0.2(3) .
Mn1 N1 C1 N2 176.26(14) .
C3 N2 C1 N1 -0.8(3) .
C4 N2 C1 N1 -176.0(2) .
C1 N1 C2 C3 0.5(3) .
Mn1 N1 C2 C3 -175.36(19) .
N1 C2 C3 N2 -1.0(3) .
C1 N2 C3 C2 1.0(3) .
C4 N2 C3 C2 176.1(2) .
C1 N2 C4 C5 -120.6(3) .
C3 N2 C4 C5 65.3(3) .
N2 C4 C5 C6 66.1(3) .
C18 N3 C6 C5 -86.5(3) .
C7 N3 C6 C5 86.3(3) .
C4 C5 C6 N3 170.8(2) .
C18 N3 C7 O1 171.8(2) .
C6 N3 C7 O1 -0.4(3) .
C18 N3 C7 C8 -8.0(3) .
C6 N3 C7 C8 179.89(19) .
O1 C7 C8 C9 5.9(4) .
N3 C7 C8 C9 -174.4(2) .
O1 C7 C8 C17 -170.5(2) .
N3 C7 C8 C17 9.2(3) .
C17 C8 C9 C10 -0.4(4) .
C7 C8 C9 C10 -176.8(2) .
C8 C9 C10 C11 2.0(4) .
C9 C10 C11 C12 -1.3(4) .
C10 C11 C12 C13 177.3(2) .
C10 C11 C12 C17 -1.0(4) .
C11 C12 C13 C14 -178.0(2) .
C17 C12 C13 C14 0.2(4) .
C12 C13 C14 C15 -2.5(4) .
C13 C14 C15 C16 1.9(4) .
C14 C15 C16 C17 1.0(4) .
C14 C15 C16 C18 179.4(2) .
C9 C8 C17 C16 179.7(2) .
C7 C8 C17 C16 -3.9(3) .
C9 C8 C17 C12 -1.8(3) .
C7 C8 C17 C12 174.5(2) .
C15 C16 C17 C8 175.2(2) .
C18 C16 C17 C8 -3.2(3) .
C15 C16 C17 C12 -3.3(3) .
C18 C16 C17 C12 178.4(2) .
C11 C12 C17 C8 2.5(3) .
C13 C12 C17 C8 -175.9(2) .
C11 C12 C17 C16 -179.0(2) .
C13 C12 C17 C16 2.6(3) .
C7 N3 C18 O2 -178.3(2) .
C6 N3 C18 O2 -6.1(3) .
C7 N3 C18 C16 1.2(3) .
C6 N3 C18 C16 173.30(19) .
C15 C16 C18 O2 5.7(4) .
C17 C16 C18 O2 -175.9(2) .
C15 C16 C18 N3 -173.7(2) .
C17 C16 C18 N3 4.7(3) .
C20 N4 C19 N5 -0.5(3) .
Mn1 N4 C19 N5 178.54(14) .
C21 N5 C19 N4 0.2(3) .
C22 N5 C19 N4 179.8(2) .
C19 N4 C20 C21 0.6(3) .
Mn1 N4 C20 C21 -178.41(17) .
N4 C20 C21 N5 -0.5(3) .
C19 N5 C21 C20 0.2(3) .
C22 N5 C21 C20 -179.4(2) .
C19 N5 C22 C23 -113.8(3) .
C21 N5 C22 C23 65.8(3) .
N5 C22 C23 C24 59.7(3) .
C25 N6 C24 C23 -86.6(3) .
C36 N6 C24 C23 86.8(3) .
C22 C23 C24 N6 168.7(2) .
C36 N6 C25 O5 -172.2(2) .
C24 N6 C25 O5 0.7(3) .
C36 N6 C25 C26 7.3(3) .
C24 N6 C25 C26 -179.8(2) .
O5 C25 C26 C27 -2.0(4) .
N6 C25 C26 C27 178.4(2) .
O5 C25 C26 C35 178.0(2) .
N6 C25 C26 C35 -1.6(3) .
C35 C26 C27 C28 0.0(4) .
C25 C26 C27 C28 180.0(2) .
C26 C27 C28 C29 0.2(4) .
C27 C28 C29 C30 0.3(4) .
C28 C29 C30 C31 179.1(3) .
C28 C29 C30 C35 -1.0(4) .
C29 C30 C31 C32 179.1(2) .
C35 C30 C31 C32 -0.8(4) .
C30 C31 C32 C33 -0.4(4) .
C31 C32 C33 C34 0.8(4) .
C32 C33 C34 C35 0.1(4) .
C32 C33 C34 C36 -179.6(2) .
C27 C26 C35 C34 178.7(2) .
C25 C26 C35 C34 -1.3(3) .
C27 C26 C35 C30 -0.7(3) .
C25 C26 C35 C30 179.3(2) .
C33 C34 C35 C26 179.2(2) .
C36 C34 C35 C26 -1.0(3) .
C33 C34 C35 C30 -1.3(3) .
C36 C34 C35 C30 178.4(2) .
C31 C30 C35 C26 -178.9(2) .
C29 C30 C35 C26 1.2(3) .
C31 C30 C35 C34 1.7(3) .
C29 C30 C35 C34 -178.3(2) .
C25 N6 C36 O6 170.7(2) .
C24 N6 C36 O6 -2.2(3) .
C25 N6 C36 C34 -9.6(3) .
C24 N6 C36 C34 177.6(2) .
C33 C34 C36 O6 5.5(4) .
C35 C34 C36 O6 -174.2(2) .
C33 C34 C36 N6 -174.2(2) .
C35 C34 C36 N6 6.1(3) .
Mn1 N7 C37 S1 -158(100) .
