#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:47:57 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/00/7230069.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_7230069
loop_
_publ_author_name
'Sarkar, Nandita'
'Drew, Michael G. B.'
'Harms, Klaus'
'Bauzá, Antonio'
'Frontera, Antonio'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 Methylene spacer regulated variation in conformation of tetradentate N2O2
 donor Schiff bases trapped in manganese(iii) complexes
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1077
_journal_paper_doi               10.1039/C7CE02019H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         C42
_chemical_formula_sum            'C46 H62 Mn2 N6 O13 S2 Se2'
_chemical_formula_weight         1238.93
_chemical_name_common            S106
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-06-22 deposited with the CCDC.
2018-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                114.849(1)
_cell_angle_beta                 106.773(1)
_cell_angle_gamma                95.718(1)
_cell_formula_units_Z            1
_cell_length_a                   11.0249(4)
_cell_length_b                   11.9113(5)
_cell_length_c                   11.9381(5)
_cell_measurement_reflns_used    7499
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2790
_cell_measurement_theta_min      2.4082
_cell_volume                     1317.30(9)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XT V2014/1 (Bruker AXS Inc., 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14450
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.299
_diffrn_reflns_theta_min         2.261
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.007
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' '
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4799
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0281
_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)+(0.0318P)²+0.5695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4114
_reflns_number_total             4799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce02019h2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7230068--7230074.cif.
;
_cod_original_cell_volume        1317.29(9)
_cod_database_code               7230069
_shelx_shelxl_version_number     2016/6
_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   0.555
_shelx_estimated_absorpt_t_max   0.869
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
Mn1 Mn 0.58325(3) 0.50549(3) 0.33412(3) 0.00959(9) Uani 1 1 d . . . . .
N1 N 0.60449(18) 0.36293(18) 0.1453(2) 0.0171(4) Uani 1 1 d . . . . .
C1 C 0.3063(2) 0.3874(2) 0.1881(2) 0.0107(4) Uani 1 1 d . . . . .
C2 C 0.1978(2) 0.2878(2) 0.1522(2) 0.0120(5) Uani 1 1 d . . . . .
O2 O 0.22242(14) 0.22261(14) 0.22348(15) 0.0126(3) Uani 1 1 d . . . . .
C3 C 0.0799(2) 0.2641(2) 0.0540(2) 0.0149(5) Uani 1 1 d . . . . .
H3 H 0.007901 0.197301 0.030996 0.018 Uiso 1 1 calc R U . . .
C4 C 0.0665(2) 0.3385(2) -0.0116(2) 0.0176(5) Uani 1 1 d . . . . .
H4 H -0.014553 0.321621 -0.079282 0.021 Uiso 1 1 calc R U . . .
C5 C 0.1690(2) 0.4352(2) 0.0210(2) 0.0175(5) Uani 1 1 d . . . . .
H5 H 0.158117 0.485848 -0.023200 0.021 Uiso 1 1 calc R U . . .
C6 C 0.2914(2) 0.4608(2) 0.1201(2) 0.0126(5) Uani 1 1 d . . . . .
C7 C 0.3942(2) 0.5659(2) 0.1527(2) 0.0153(5) Uani 1 1 d . . . . .
H7 H 0.373710 0.615819 0.108542 0.018 Uiso 1 1 calc R U . . .
C9 C 0.6086(2) 0.7129(2) 0.2681(3) 0.0195(5) Uani 1 1 d . . . . .
H9A H 0.608027 0.788169 0.346584 0.023 Uiso 1 1 calc R U . . .
H9B H 0.587224 0.731578 0.192257 0.023 Uiso 1 1 calc R U . . .
O41 O 0.55752(18) 0.66839(15) 0.51017(17) 0.0126(3) Uani 1 1 d . . . . .
C10 C 0.7422(2) 0.6843(2) 0.2963(3) 0.0207(5) Uani 1 1 d . . . . .
H10A H 0.751543 0.627004 0.212272 0.025 Uiso 1 1 calc R U . . .
H10B H 0.812387 0.764542 0.342035 0.025 Uiso 1 1 calc R U . . .
O11 O 0.66600(14) 0.43531(14) 0.44066(15) 0.0116(3) Uani 1 1 d . . . . .
C12 C 0.8601(2) 0.6463(2) 0.4753(2) 0.0140(5) Uani 1 1 d . . . . .
H12 H 0.931291 0.711318 0.493364 0.017 Uiso 1 1 calc R U . . .
C13 C 0.8816(2) 0.5826(2) 0.5554(2) 0.0126(5) Uani 1 1 d . . . . .
C14 C 0.7856(2) 0.4786(2) 0.5316(2) 0.0109(4) Uani 1 1 d . . . . .
C15 C 0.8203(2) 0.4141(2) 0.6076(2) 0.0112(4) Uani 1 1 d . . . . .
O15 O 0.72157(14) 0.31495(14) 0.57736(15) 0.0135(3) Uani 1 1 d . . . . .
C16 C 0.9433(2) 0.4521(2) 0.7032(2) 0.0149(5) Uani 1 1 d . . . . .
H16 H 0.964984 0.407391 0.752973 0.018 Uiso 1 1 calc R U . . .
C17 C 1.0366(2) 0.5569(2) 0.7272(2) 0.0173(5) Uani 1 1 d . . . . .
H17 H 1.121033 0.583540 0.793932 0.021 Uiso 1 1 calc R U . . .
C18 C 1.0068(2) 0.6204(2) 0.6553(2) 0.0164(5) Uani 1 1 d . . . . .
H18 H 1.070770 0.691022 0.672274 0.020 Uiso 1 1 calc R U . . .
C19 C 0.1229(2) 0.1121(2) 0.1845(2) 0.0162(5) Uani 1 1 d . . . . .
H19A H 0.102620 0.049117 0.090832 0.019 Uiso 1 1 calc R U . . .
H19B H 0.041698 0.136671 0.193587 0.019 Uiso 1 1 calc R U . . .
N19 N 0.75204(18) 0.62218(17) 0.38098(19) 0.0137(4) Uani 1 1 d . . . . .
C20 C 0.1752(2) 0.0553(2) 0.2743(2) 0.0194(5) Uani 1 1 d . . . . .
H20A H 0.110560 -0.022303 0.248643 0.029 Uiso 1 1 calc R U . . .
H20B H 0.192098 0.117498 0.366299 0.029 Uiso 1 1 calc R U . . .
H20C H 0.256825 0.033756 0.266343 0.029 Uiso 1 1 calc R U . . .
C21 C 0.7526(2) 0.2321(2) 0.6348(2) 0.0177(5) Uani 1 1 d . . . . .
H21A H 0.775628 0.278961 0.732041 0.021 Uiso 1 1 calc R U . . .
H21B H 0.827968 0.199755 0.617068 0.021 Uiso 1 1 calc R U . . .
C22 C 0.6334(2) 0.1233(2) 0.5723(3) 0.0198(5) Uani 1 1 d . . . . .
H22A H 0.648478 0.067679 0.613650 0.030 Uiso 1 1 calc R U . . .
H22B H 0.615463 0.074038 0.477136 0.030 Uiso 1 1 calc R U . . .
H22C H 0.558145 0.157030 0.585084 0.030 Uiso 1 1 calc R U . . .
S1D S 0.74021(12) 0.01629(12) 0.27795(13) 0.0197(4) Uani 0.758(5) 1 d . . P A 1
O1D O 0.8809(2) 0.0920(2) 0.3531(3) 0.0369(9) Uani 0.758(5) 1 d . . P A 1
S2D S 0.7629(4) 0.0445(4) 0.2464(4) 0.0229(11) Uani 0.242(5) 1 d . . P A 2
O2D O 0.7710(7) -0.0147(7) 0.3400(8) 0.022(2) Uani 0.242(5) 1 d . . P A 2
C1D C 0.7194(3) -0.0861(3) 0.1052(3) 0.0449(8) Uani 1 1 d . . . . .
H1DA H 0.749594 -0.033475 0.068952 0.054 Uiso 0.758(5) 1 calc R U P A 1
H1DB H 0.626670 -0.130325 0.053151 0.054 Uiso 0.758(5) 1 calc R U P A 1
H1DC H 0.770893 -0.149234 0.101108 0.054 Uiso 0.758(5) 1 calc R U P A 1
H1DD H 0.790447 -0.129441 0.105775 0.054 Uiso 0.242(5) 1 calc R U P A 2
H1DE H 0.701305 -0.064166 0.032601 0.054 Uiso 0.242(5) 1 calc R U P A 2
H1DF H 0.640467 -0.142899 0.092669 0.054 Uiso 0.242(5) 1 calc R U P A 2
N23 N 0.51174(18) 0.59855(17) 0.23653(19) 0.0139(4) Uani 1 1 d . . . . .
C2D C 0.6437(3) 0.1187(2) 0.2441(3) 0.0270(6) Uani 1 1 d . . . . .
H2DA H 0.645197 0.186711 0.327629 0.032 Uiso 0.758(5) 1 calc R U P A 1
H2DB H 0.553239 0.068671 0.187628 0.032 Uiso 0.758(5) 1 calc R U P A 1
H2DC H 0.679930 0.156821 0.198369 0.032 Uiso 0.758(5) 1 calc R U P A 1
H2DD H 0.568263 0.068149 0.244507 0.032 Uiso 0.242(5) 1 calc R U P A 2
H2DE H 0.617851 0.128840 0.163782 0.032 Uiso 0.242(5) 1 calc R U P A 2
H2DF H 0.674492 0.203140 0.322502 0.032 Uiso 0.242(5) 1 calc R U P A 2
H1S H 0.483(3) 0.658(3) 0.503(3) 0.041(10) Uiso 1 1 d . . . . .
H2S H 0.597(3) 0.673(3) 0.580(4) 0.042(10) Uiso 1 1 d . . . . .
O2S O 1.0025(5) 0.0768(5) 0.5618(6) 0.0565(15) Uani 0.5 1 d . . P . .
H3S H 1.021(5) 0.026(7) 0.480(6) 0.10(2) Uiso 1 1 d . . . . .
O31 O 0.41449(14) 0.40701(14) 0.28594(15) 0.0112(3) Uani 1 1 d . . . . .
C2Z C 0.6330(2) 0.2874(2) 0.0644(2) 0.0138(5) Uani 1 1 d . . . . .
Se3Z Se 0.67948(2) 0.17098(2) -0.06033(2) 0.01970(8) 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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
O11 Mn1 O31 93.85(6) .
O11 Mn1 N23 173.31(7) .
O31 Mn1 N23 91.73(7) .
O11 Mn1 N19 91.55(7) .
O31 Mn1 N19 174.07(7) .
N23 Mn1 N19 82.73(8) .
O11 Mn1 N1 95.87(7) .
O31 Mn1 N1 91.71(7) .
N23 Mn1 N1 87.65(7) .
N19 Mn1 N1 90.18(7) .
O11 Mn1 O41 92.07(6) .
O31 Mn1 O41 90.59(6) .
N23 Mn1 O41 84.17(7) .
N19 Mn1 O41 86.76(7) .
N1 Mn1 O41 171.57(6) .
C2Z N1 Mn1 168.00(18) .
O31 C1 C6 124.27(19) .
O31 C1 C2 117.26(18) .
C6 C1 C2 118.46(19) .
O2 C2 C3 125.39(19) .
O2 C2 C1 113.85(18) .
C3 C2 C1 120.76(19) .
C2 O2 C19 117.50(16) .
C2 C3 C4 120.0(2) .
C2 C3 H3 120.0 .
C4 C3 H3 120.0 .
C5 C4 C3 120.5(2) .
C5 C4 H4 119.7 .
C3 C4 H4 119.7 .
C4 C5 C6 120.7(2) .
C4 C5 H5 119.6 .
C6 C5 H5 119.6 .
C1 C6 C5 119.5(2) .
C1 C6 C7 122.3(2) .
C5 C6 C7 118.14(19) .
N23 C7 C6 125.6(2) .
N23 C7 H7 117.2 .
C6 C7 H7 117.2 .
N23 C9 C10 107.32(18) .
N23 C9 H9A 110.3 .
C10 C9 H9A 110.3 .
N23 C9 H9B 110.3 .
C10 C9 H9B 110.3 .
H9A C9 H9B 108.5 .
Mn1 O41 H1S 110(2) .
Mn1 O41 H2S 114(2) .
H1S O41 H2S 106(3) .
N19 C10 C9 107.53(18) .
N19 C10 H10A 110.2 .
C9 C10 H10A 110.2 .
N19 C10 H10B 110.2 .
C9 C10 H10B 110.2 .
H10A C10 H10B 108.5 .
C14 O11 Mn1 128.64(13) .
N19 C12 C13 125.07(19) .
N19 C12 H12 117.5 .
C13 C12 H12 117.5 .
C14 C13 C18 119.5(2) .
C14 C13 C12 122.3(2) .
C18 C13 C12 118.0(2) .
O11 C14 C13 124.43(19) .
O11 C14 C15 117.42(18) .
C13 C14 C15 118.13(19) .
O15 C15 C16 124.95(19) .
O15 C15 C14 113.91(18) .
C16 C15 C14 121.14(19) .
C15 O15 C21 117.96(16) .
C15 C16 C17 120.0(2) .
C15 C16 H16 120.0 .
C17 C16 H16 120.0 .
C18 C17 C16 120.3(2) .
C18 C17 H17 119.8 .
C16 C17 H17 119.8 .
C17 C18 C13 120.9(2) .
C17 C18 H18 119.6 .
C13 C18 H18 119.6 .
O2 C19 C20 107.18(18) .
O2 C19 H19A 110.3 .
C20 C19 H19A 110.3 .
O2 C19 H19B 110.3 .
C20 C19 H19B 110.3 .
H19A C19 H19B 108.5 .
C12 N19 C10 121.36(18) .
C12 N19 Mn1 126.14(15) .
C10 N19 Mn1 112.48(14) .
C19 C20 H20A 109.5 .
C19 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C19 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
O15 C21 C22 106.99(18) .
O15 C21 H21A 110.3 .
C22 C21 H21A 110.3 .
O15 C21 H21B 110.3 .
C22 C21 H21B 110.3 .
H21A C21 H21B 108.6 .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
O1D S1D C2D 108.51(15) .
O1D S1D C1D 108.47(17) .
C2D S1D C1D 95.62(16) .
O2D S2D C1D 99.6(4) .
O2D S2D C2D 110.0(4) .
C1D S2D C2D 109.3(2) .
S1D C1D H1DA 109.5 .
S1D C1D H1DB 109.5 .
H1DA C1D H1DB 109.5 .
S1D C1D H1DC 109.5 .
H1DA C1D H1DC 109.5 .
H1DB C1D H1DC 109.5 .
S2D C1D H1DD 109.5 .
S2D C1D H1DE 109.5 .
H1DD C1D H1DE 109.5 .
S2D C1D H1DF 109.5 .
H1DD C1D H1DF 109.5 .
H1DE C1D H1DF 109.5 .
C7 N23 C9 121.30(18) .
C7 N23 Mn1 125.49(15) .
C9 N23 Mn1 113.20(14) .
S1D C2D H2DA 109.5 .
S1D C2D H2DB 109.5 .
H2DA C2D H2DB 109.5 .
S1D C2D H2DC 109.5 .
H2DA C2D H2DC 109.5 .
H2DB C2D H2DC 109.5 .
S2D C2D H2DD 109.5 .
S2D C2D H2DE 109.5 .
H2DD C2D H2DE 109.5 .
S2D C2D H2DF 109.5 .
H2DD C2D H2DF 109.5 .
H2DE C2D H2DF 109.5 .
O2S O2S H3S 32(3) 2_756
C1 O31 Mn1 127.71(13) .
N1 C2Z Se3Z 179.3(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O11 1.8775(14) .
Mn1 O31 1.8839(14) .
Mn1 N23 1.9841(18) .
Mn1 N19 1.9844(18) .
Mn1 N1 2.278(2) .
Mn1 O41 2.2998(16) .
N1 C2Z 1.158(3) .
C1 O31 1.324(3) .
C1 C6 1.414(3) .
C1 C2 1.419(3) .
C2 O2 1.365(3) .
C2 C3 1.384(3) .
O2 C19 1.434(2) .
C3 C4 1.401(3) .
C3 H3 0.9500 .
C4 C5 1.366(3) .
C4 H4 0.9500 .
C5 C6 1.416(3) .
C5 H5 0.9500 .
C6 C7 1.434(3) .
C7 N23 1.287(3) .
C7 H7 0.9500 .
C9 N23 1.478(3) .
C9 C10 1.520(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
O41 H1S 0.80(3) .
O41 H2S 0.79(4) .
C10 N19 1.471(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
O11 C14 1.323(3) .
C12 N19 1.287(3) .
C12 C13 1.435(3) .
C12 H12 0.9500 .
C13 C14 1.416(3) .
C13 C18 1.416(3) .
C14 C15 1.416(3) .
C15 O15 1.367(2) .
C15 C16 1.377(3) .
O15 C21 1.436(3) .
C16 C17 1.405(3) .
C16 H16 0.9500 .
C17 C18 1.360(3) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.506(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.499(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
S1D O1D 1.504(3) .
S1D C2D 1.791(3) .
S1D C1D 1.830(3) .
S2D O2D 1.540(10) .
S2D C1D 1.634(5) .
S2D C2D 1.656(4) .
C1D H1DA 0.9800 .
C1D H1DB 0.9800 .
C1D H1DC 0.9800 .
C1D H1DD 0.9800 .
C1D H1DE 0.9800 .
C1D H1DF 0.9800 .
C2D H2DA 0.9800 .
C2D H2DB 0.9800 .
C2D H2DC 0.9800 .
C2D H2DD 0.9800 .
C2D H2DE 0.9800 .
C2D H2DF 0.9800 .
O2S O2S 1.786(11) 2_756
O2S H3S 1.00(6) .
C2Z Se3Z 1.803(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O41 H1S O11 0.80(3) 2.30(3) 2.963(2) 142(3) 2_666
O41 H1S O15 0.80(3) 2.29(3) 3.006(2) 150(3) 2_666
O41 H2S O2 0.79(4) 2.32(4) 3.022(2) 148(3) 2_666
O41 H2S O31 0.79(4) 2.21(3) 2.879(2) 142(3) 2_666
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
O31 C1 C2 O2 -1.6(3)
C6 C1 C2 O2 179.88(18)
O31 C1 C2 C3 177.8(2)
C6 C1 C2 C3 -0.7(3)
C3 C2 O2 C19 6.9(3)
C1 C2 O2 C19 -173.67(18)
O2 C2 C3 C4 179.5(2)
C1 C2 C3 C4 0.1(3)
C2 C3 C4 C5 -0.3(3)
C3 C4 C5 C6 1.0(4)
O31 C1 C6 C5 -177.0(2)
C2 C1 C6 C5 1.4(3)
O31 C1 C6 C7 -0.5(3)
C2 C1 C6 C7 177.9(2)
C4 C5 C6 C1 -1.6(3)
C4 C5 C6 C7 -178.2(2)
C1 C6 C7 N23 6.1(4)
C5 C6 C7 N23 -177.3(2)
N23 C9 C10 N19 -43.8(3)
O31 Mn1 O11 C14 -163.95(17)
N19 Mn1 O11 C14 13.59(18)
N1 Mn1 O11 C14 103.93(17)
O41 Mn1 O11 C14 -73.22(17)
N19 C12 C13 C14 4.4(3)
N19 C12 C13 C18 179.8(2)
Mn1 O11 C14 C13 -7.6(3)
Mn1 O11 C14 C15 174.02(14)
C18 C13 C14 O11 -179.7(2)
C12 C13 C14 O11 -4.4(3)
C18 C13 C14 C15 -1.4(3)
C12 C13 C14 C15 174.0(2)
O11 C14 C15 O15 -1.3(3)
C13 C14 C15 O15 -179.80(18)
O11 C14 C15 C16 179.22(19)
C13 C14 C15 C16 0.7(3)
C16 C15 O15 C21 -9.5(3)
C14 C15 O15 C21 171.02(19)
O15 C15 C16 C17 -179.1(2)
C14 C15 C16 C17 0.3(3)
C15 C16 C17 C18 -0.8(3)
C16 C17 C18 C13 0.1(3)
C14 C13 C18 C17 1.0(3)
C12 C13 C18 C17 -174.6(2)
C2 O2 C19 C20 178.00(18)
C13 C12 N19 C10 -174.6(2)
C13 C12 N19 Mn1 6.8(3)
C9 C10 N19 C12 -142.0(2)
C9 C10 N19 Mn1 36.8(2)
C15 O15 C21 C22 -172.68(18)
C6 C7 N23 C9 -176.8(2)
C6 C7 N23 Mn1 3.8(3)
C10 C9 N23 C7 -146.8(2)
C10 C9 N23 Mn1 32.7(2)
C6 C1 O31 Mn1 -15.3(3)
C2 C1 O31 Mn1 166.35(14)
O11 Mn1 O31 C1 -164.92(17)
N23 Mn1 O31 C1 18.78(18)
N1 Mn1 O31 C1 -68.92(17)
O41 Mn1 O31 C1 102.97(17)
