#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:59:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179165 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/26/4312684.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_4312684
loop_
_publ_author_name
'Sumitra Mukhopadhyay'
'Bhavesh A. Gandhi'
'Martin L. Kirk'
'William H. Armstrong'
_publ_section_title
;
 A New Class of Oxo-Bridged High-Valent Hexamanganese Clusters Supported
 by Sterically Hindered Carboxylate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8171
_journal_page_last               8180
_journal_paper_doi               10.1021/ic034641h
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C53 H57 Cl2 F3 Mn N4 O6 S'
_chemical_formula_weight         1060.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.156(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6786(9)
_cell_length_b                   19.5880(15)
_cell_length_c                   25.776(2)
_cell_measurement_temperature    213(2)
_cell_volume                     5377.5(7)
_computing_cell_refinement       'SMART (BRUKER, V5.054, 1998)'
_computing_data_collection       'ASTRO (BRUKER, V5.007, 1997)'
_computing_data_reduction        'SAINT (BRUKER, V6.01, 1999)'
_computing_molecular_graphics    'SHELXTL (BRUKER, 1998, V5.1)'
_computing_publication_material  'XCIF (Sheldrick and BRUKER, 1997, V5.1)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_method       'ω, 0.3 deg'
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39050
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.942203
_exptl_absorpt_correction_T_min  0.781665
_exptl_absorpt_correction_type   'Empirical, SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         13382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0322P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                6645
_reflns_number_total             13382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034641hsi20031007_123640_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5377.4(8)
_cod_database_code               4312684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.53452(4) 0.872601(19) 0.833892(16) 0.03128(11) Uani 1 1 d . . .
O1 O 0.69168(16) 0.85873(8) 0.88697(7) 0.0365(4) Uani 1 1 d . . .
O2 O 0.84282(16) 0.82799(10) 0.83603(7) 0.0454(5) Uani 1 1 d . . .
O3 O 0.62866(17) 0.81229(9) 0.77918(7) 0.0484(5) Uani 1 1 d . . .
H3A H 0.7060 0.8088 0.7891 0.073 Uiso 1 1 d R . .
H3B H 0.6207 0.8314 0.7495 0.073 Uiso 1 1 d R . .
N1 N 0.57066(19) 0.97347(10) 0.79561(8) 0.0322(5) Uani 1 1 d . . .
N2 N 0.4638(2) 0.95746(11) 0.88524(8) 0.0358(5) Uani 1 1 d . . .
N3 N 0.34127(19) 0.86748(11) 0.79110(9) 0.0387(6) Uani 1 1 d . . .
N4 N 0.4195(2) 0.79816(10) 0.87581(8) 0.0338(5) Uani 1 1 d . . .
C1 C 0.5178(2) 1.02997(13) 0.81501(10) 0.0343(6) Uani 1 1 d . . .
C2 C 0.5136(3) 1.09129(14) 0.78793(11) 0.0434(7) Uani 1 1 d . . .
H2A H 0.4758 1.1297 0.8021 0.052 Uiso 1 1 calc R . .
C3 C 0.5643(3) 1.09648(14) 0.74031(12) 0.0466(8) Uani 1 1 d . . .
C4 C 0.6206(3) 1.03875(15) 0.72151(11) 0.0443(7) Uani 1 1 d . . .
H4A H 0.6582 1.0403 0.6897 0.053 Uiso 1 1 calc R . .
C5 C 0.6211(2) 0.97915(14) 0.74969(11) 0.0386(7) Uani 1 1 d . . .
H5A H 0.6589 0.9404 0.7361 0.046 Uiso 1 1 calc R . .
C6 C 0.4659(2) 1.02171(13) 0.86653(10) 0.0343(6) Uani 1 1 d . . .
C7 C 0.4226(3) 1.07636(14) 0.89458(11) 0.0438(7) Uani 1 1 d . . .
H7A H 0.4257 1.1207 0.8808 0.053 Uiso 1 1 calc R . .
C8 C 0.3749(3) 1.06621(16) 0.94248(12) 0.0471(8) Uani 1 1 d . . .
C9 C 0.3746(3) 0.99973(16) 0.96112(11) 0.0463(8) Uani 1 1 d . . .
H9A H 0.3439 0.9903 0.9936 0.056 Uiso 1 1 calc R . .
C10 C 0.4193(2) 0.94800(14) 0.93185(11) 0.0411(7) Uani 1 1 d . . .
H10A H 0.4186 0.9034 0.9453 0.049 Uiso 1 1 calc R . .
C11 C 0.5581(3) 1.16241(15) 0.70983(13) 0.0750(11) Uani 1 1 d . . .
H11A H 0.5980 1.1562 0.6775 0.112 Uiso 1 1 calc R . .
H11B H 0.6012 1.1981 0.7302 0.112 Uiso 1 1 calc R . .
H11C H 0.4709 1.1753 0.7022 0.112 Uiso 1 1 calc R . .
C12 C 0.3231(3) 1.12394(16) 0.97226(13) 0.0755(11) Uani 1 1 d . . .
H12A H 0.3321 1.1662 0.9533 0.113 Uiso 1 1 calc R . .
H12B H 0.3687 1.1273 1.0061 0.113 Uiso 1 1 calc R . .
H12C H 0.2350 1.1157 0.9767 0.113 Uiso 1 1 calc R . .
C13 C 0.2501(2) 0.83847(12) 0.81757(10) 0.0316(6) Uani 1 1 d . . .
C14 C 0.1247(2) 0.84906(13) 0.80309(11) 0.0382(7) Uani 1 1 d . . .
H14A H 0.0631 0.8289 0.8224 0.046 Uiso 1 1 calc R . .
C15 C 0.0887(3) 0.88929(14) 0.76024(11) 0.0424(7) Uani 1 1 d . . .
C16 C 0.1830(3) 0.91610(16) 0.73312(12) 0.0554(9) Uani 1 1 d . . .
H16A H 0.1631 0.9425 0.7032 0.066 Uiso 1 1 calc R . .
C17 C 0.3058(3) 0.90444(16) 0.74949(12) 0.0523(8) Uani 1 1 d . . .
H17A H 0.3685 0.9236 0.7302 0.063 Uiso 1 1 calc R . .
C18 C 0.2948(2) 0.79600(12) 0.86293(10) 0.0316(6) Uani 1 1 d . . .
C19 C 0.2164(3) 0.75537(13) 0.89007(11) 0.0405(7) Uani 1 1 d . . .
H19A H 0.1299 0.7545 0.8804 0.049 Uiso 1 1 calc R . .
C20 C 0.2642(3) 0.71573(14) 0.93156(12) 0.0442(8) Uani 1 1 d . . .
C21 C 0.3923(3) 0.71938(13) 0.94436(11) 0.0443(8) Uani 1 1 d . . .
H21A H 0.4287 0.6940 0.9725 0.053 Uiso 1 1 calc R . .
C22 C 0.4657(3) 0.76025(13) 0.91580(11) 0.0408(7) Uani 1 1 d . . .
H22A H 0.5525 0.7616 0.9248 0.049 Uiso 1 1 calc R . .
C23 C -0.0466(3) 0.90386(18) 0.74476(12) 0.0666(10) Uani 1 1 d . . .
H23A H -0.0525 0.9329 0.7142 0.100 Uiso 1 1 calc R . .
H23B H -0.0843 0.9268 0.7731 0.100 Uiso 1 1 calc R . .
H23C H -0.0905 0.8613 0.7370 0.100 Uiso 1 1 calc R . .
C24 C 0.1804(3) 0.66988(16) 0.96120(14) 0.0697(11) Uani 1 1 d . . .
H24A H 0.2306 0.6463 0.9885 0.105 Uiso 1 1 calc R . .
H24B H 0.1401 0.6367 0.9376 0.105 Uiso 1 1 calc R . .
H24C H 0.1169 0.6972 0.9765 0.105 Uiso 1 1 calc R . .
C25 C 0.8049(2) 0.84478(12) 0.87892(11) 0.0330(6) Uani 1 1 d . . .
C26 C 0.8961(2) 0.84954(13) 0.92569(10) 0.0340(6) Uani 1 1 d . . .
C27 C 0.9047(2) 0.79538(13) 0.96082(11) 0.0358(7) Uani 1 1 d . . .
C28 C 0.9825(3) 0.80145(15) 1.00650(12) 0.0491(8) Uani 1 1 d . . .
H28A H 0.9876 0.7653 1.0305 0.059 Uiso 1 1 calc R . .
C29 C 1.0522(3) 0.86015(16) 1.01678(13) 0.0586(9) Uani 1 1 d . . .
H29A H 1.1032 0.8642 1.0479 0.070 Uiso 1 1 calc R . .
C30 C 1.0460(3) 0.91246(15) 0.98100(13) 0.0542(8) Uani 1 1 d . . .
H30A H 1.0949 0.9518 0.9878 0.065 Uiso 1 1 calc R . .
C31 C 0.9696(3) 0.90875(14) 0.93504(11) 0.0411(7) Uani 1 1 d . . .
C32 C 0.8350(2) 0.73044(13) 0.94998(10) 0.0340(6) Uani 1 1 d . . .
C33 C 0.8434(2) 0.69577(14) 0.90339(11) 0.0419(7) Uani 1 1 d . . .
H33A H 0.8908 0.7148 0.8777 0.050 Uiso 1 1 calc R . .
C34 C 0.7837(3) 0.63404(14) 0.89384(11) 0.0419(7) Uani 1 1 d . . .
H34A H 0.7917 0.6120 0.8618 0.050 Uiso 1 1 calc R . .
C35 C 0.7121(2) 0.60374(13) 0.93042(11) 0.0358(7) Uani 1 1 d . . .
C36 C 0.7025(2) 0.63895(13) 0.97679(10) 0.0375(7) Uani 1 1 d . . .
H36A H 0.6531 0.6205 1.0021 0.045 Uiso 1 1 calc R . .
C37 C 0.7636(2) 0.70027(13) 0.98679(10) 0.0377(7) Uani 1 1 d . . .
H37A H 0.7568 0.7220 1.0190 0.045 Uiso 1 1 calc R . .
C38 C 0.6480(3) 0.53449(14) 0.92171(11) 0.0435(7) Uani 1 1 d . . .
C39 C 0.6684(3) 0.50510(15) 0.86824(11) 0.0615(10) Uani 1 1 d . . .
H39A H 0.6328 0.5358 0.8415 0.092 Uiso 1 1 calc R . .
H39B H 0.6276 0.4609 0.8645 0.092 Uiso 1 1 calc R . .
H39C H 0.7576 0.4999 0.8646 0.092 Uiso 1 1 calc R . .
C40 C 0.7039(3) 0.48426(15) 0.96296(12) 0.0654(10) Uani 1 1 d . . .
H40A H 0.6913 0.5018 0.9974 0.098 Uiso 1 1 calc R . .
H40B H 0.7931 0.4789 0.9591 0.098 Uiso 1 1 calc R . .
H40C H 0.6626 0.4403 0.9584 0.098 Uiso 1 1 calc R . .
C41 C 0.5075(3) 0.54163(15) 0.92649(13) 0.0638(10) Uani 1 1 d . . .
H41A H 0.4726 0.5731 0.9002 0.096 Uiso 1 1 calc R . .
H41B H 0.4926 0.5590 0.9608 0.096 Uiso 1 1 calc R . .
H41C H 0.4676 0.4974 0.9215 0.096 Uiso 1 1 calc R . .
C42 C 0.9695(3) 0.96678(14) 0.89751(11) 0.0431(7) Uani 1 1 d . . .
C43 C 1.0834(3) 0.99004(16) 0.88142(12) 0.0559(9) Uani 1 1 d . . .
H43A H 1.1578 0.9675 0.8933 0.067 Uiso 1 1 calc R . .
C44 C 1.0903(3) 1.04506(17) 0.84863(14) 0.0641(10) Uani 1 1 d . . .
H44A H 1.1692 1.0591 0.8386 0.077 Uiso 1 1 calc R . .
C45 C 0.9840(3) 1.08042(15) 0.82989(13) 0.0568(9) Uani 1 1 d . . .
C46 C 0.8708(3) 1.05679(15) 0.84532(13) 0.0581(9) Uani 1 1 d . . .
H46A H 0.7965 1.0790 0.8330 0.070 Uiso 1 1 calc R . .
C47 C 0.8628(3) 1.00143(15) 0.87844(12) 0.0492(8) Uani 1 1 d . . .
H47A H 0.7838 0.9872 0.8881 0.059 Uiso 1 1 calc R . .
C48 C 0.9943(4) 1.14177(19) 0.79403(18) 0.0825(12) Uani 1 1 d . . .
C49 C 0.9405(10) 1.1295(4) 0.7448(3) 0.352(8) Uani 1 1 d . . .
H49A H 0.9487 1.1698 0.7234 0.528 Uiso 1 1 calc R . .
H49B H 0.8523 1.1188 0.7468 0.528 Uiso 1 1 calc R . .
H49C H 0.9825 1.0913 0.7296 0.528 Uiso 1 1 calc R . .
C50 C 0.9374(13) 1.1995(3) 0.8143(4) 0.390(9) Uani 1 1 d . . .
H50A H 0.9455 1.2378 0.7909 0.586 Uiso 1 1 calc R . .
H50B H 0.9782 1.2104 0.8481 0.586 Uiso 1 1 calc R . .
H50C H 0.8492 1.1902 0.8178 0.586 Uiso 1 1 calc R . .
C51 C 1.1190(6) 1.1644(4) 0.7875(5) 0.361(8) Uani 1 1 d . . .
H51A H 1.1164 1.2036 0.7645 0.541 Uiso 1 1 calc R . .
H51B H 1.1660 1.1279 0.7724 0.541 Uiso 1 1 calc R . .
H51C H 1.1595 1.1770 0.8210 0.541 Uiso 1 1 calc R . .
C1S C 0.8777(5) 0.9163(2) 0.5913(2) 0.144(2) Uani 1 1 d . . .
H1SA H 0.8478 0.9154 0.5544 0.173 Uiso 1 1 calc R . .
H1SB H 0.8132 0.8951 0.6112 0.173 Uiso 1 1 calc R . .
Cl1 Cl 1.01563(14) 0.86918(7) 0.60001(6) 0.1304(5) Uani 1 1 d . . .
Cl2 Cl 0.89862(17) 0.99983(7) 0.61102(6) 0.1560(6) Uani 1 1 d . . .
S2 S 0.56700(11) 0.79793(5) 0.63537(4) 0.0729(3) Uani 1 1 d . . .
C52 C 0.4022(5) 0.7802(3) 0.6208(3) 0.1026(17) Uani 1 1 d . A .
O4 O 0.5848(5) 0.7545(3) 0.68442(16) 0.0528(15) Uani 0.50 1 d P A 1
O5 O 0.6415(9) 0.7691(4) 0.5994(3) 0.124(3) Uani 0.50 1 d P A 1
O6 O 0.5904(14) 0.8655(6) 0.6473(4) 0.120(4) Uani 0.50 1 d P A 1
F1 F 0.3958(13) 0.8200(4) 0.5718(3) 0.188(4) Uani 0.50 1 d P A 1
F2 F 0.3760(11) 0.7189(7) 0.6101(6) 0.102(3) Uani 0.50 1 d P A 1
F3 F 0.3407(9) 0.8097(7) 0.6500(5) 0.152(5) Uani 0.50 1 d P A 1
O4B O 0.6237(8) 0.7400(4) 0.6402(7) 0.212(7) Uani 0.50 1 d P A 2
O5B O 0.5621(12) 0.8498(5) 0.6710(4) 0.107(3) Uani 0.50 1 d P A 2
O6B O 0.5737(10) 0.8315(6) 0.5843(3) 0.177(4) Uani 0.50 1 d P A 2
F1B F 0.3190(10) 0.8221(5) 0.6129(6) 0.138(5) Uani 0.50 1 d P A 2
F2B F 0.3936(16) 0.7315(9) 0.5856(6) 0.178(8) Uani 0.50 1 d P A 2
F3B F 0.3658(8) 0.7459(8) 0.6669(5) 0.213(5) Uani 0.50 1 d P 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'
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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 Mn1 O3 88.08(7) . . ?
O1 Mn1 N4 92.39(7) . . ?
O3 Mn1 N4 104.99(7) . . ?
O1 Mn1 N1 104.12(7) . . ?
O3 Mn1 N1 95.26(7) . . ?
N4 Mn1 N1 154.30(7) . . ?
O1 Mn1 N3 164.57(7) . . ?
O3 Mn1 N3 96.26(8) . . ?
N4 Mn1 N3 72.19(8) . . ?
N1 Mn1 N3 90.26(8) . . ?
O1 Mn1 N2 89.94(7) . . ?
O3 Mn1 N2 166.18(7) . . ?
N4 Mn1 N2 88.76(7) . . ?
N1 Mn1 N2 71.97(8) . . ?
N3 Mn1 N2 89.23(8) . . ?
C25 O1 Mn1 130.15(17) . . ?
C5 N1 C1 117.6(2) . . ?
C5 N1 Mn1 123.50(17) . . ?
C1 N1 Mn1 117.74(16) . . ?
C10 N2 C6 117.9(2) . . ?
C10 N2 Mn1 124.98(18) . . ?
C6 N2 Mn1 117.16(17) . . ?
C17 N3 C13 117.6(2) . . ?
C17 N3 Mn1 124.39(18) . . ?
C13 N3 Mn1 115.79(18) . . ?
C22 N4 C18 118.3(2) . . ?
C22 N4 Mn1 123.46(18) . . ?
C18 N4 Mn1 117.94(17) . . ?
N1 C1 C2 121.4(2) . . ?
N1 C1 C6 115.7(2) . . ?
C2 C1 C6 122.9(2) . . ?
C3 C2 C1 120.7(3) . . ?
C2 C3 C4 117.3(3) . . ?
C2 C3 C11 121.3(3) . . ?
C4 C3 C11 121.4(3) . . ?
C5 C4 C3 119.6(3) . . ?
N1 C5 C4 123.4(2) . . ?
N2 C6 C7 121.2(2) . . ?
N2 C6 C1 116.0(2) . . ?
C7 C6 C1 122.8(2) . . ?
C8 C7 C6 120.8(3) . . ?
C7 C8 C9 117.0(3) . . ?
C7 C8 C12 121.5(3) . . ?
C9 C8 C12 121.4(3) . . ?
C10 C9 C8 119.6(3) . . ?
N2 C10 C9 123.6(3) . . ?
N3 C13 C14 121.3(2) . . ?
N3 C13 C18 115.5(2) . . ?
C14 C13 C18 123.2(2) . . ?
C13 C14 C15 120.5(2) . . ?
C16 C15 C14 116.9(3) . . ?
C16 C15 C23 121.4(3) . . ?
C14 C15 C23 121.7(2) . . ?
C17 C16 C15 120.2(3) . . ?
N3 C17 C16 123.5(3) . . ?
N4 C18 C19 121.1(2) . . ?
N4 C18 C13 115.5(2) . . ?
C19 C18 C13 123.4(2) . . ?
C18 C19 C20 120.7(3) . . ?
C21 C20 C19 117.1(3) . . ?
C21 C20 C24 121.3(3) . . ?
C19 C20 C24 121.5(3) . . ?
C22 C21 C20 119.7(3) . . ?
N4 C22 C21 123.1(3) . . ?
O2 C25 O1 125.1(3) . . ?
O2 C25 C26 119.7(2) . . ?
O1 C25 C26 115.2(2) . . ?
C27 C26 C31 120.3(3) . . ?
C27 C26 C25 119.0(2) . . ?
C31 C26 C25 120.7(2) . . ?
C26 C27 C28 119.4(3) . . ?
C26 C27 C32 121.3(3) . . ?
C28 C27 C32 119.3(3) . . ?
C29 C28 C27 120.7(3) . . ?
C30 C29 C28 119.4(3) . . ?
C29 C30 C31 121.9(3) . . ?
C30 C31 C26 118.2(3) . . ?
C30 C31 C42 119.0(3) . . ?
C26 C31 C42 122.7(3) . . ?
C33 C32 C37 117.0(2) . . ?
C33 C32 C27 121.2(2) . . ?
C37 C32 C27 121.7(2) . . ?
C34 C33 C32 121.7(3) . . ?
C33 C34 C35 121.5(3) . . ?
C36 C35 C34 116.7(2) . . ?
C36 C35 C38 120.4(2) . . ?
C34 C35 C38 122.8(2) . . ?
C37 C36 C35 121.9(2) . . ?
C36 C37 C32 121.1(2) . . ?
C41 C38 C39 108.3(3) . . ?
C41 C38 C35 109.9(2) . . ?
C39 C38 C35 112.1(2) . . ?
C41 C38 C40 109.8(2) . . ?
C39 C38 C40 108.1(2) . . ?
C35 C38 C40 108.6(3) . . ?
C47 C42 C43 116.6(3) . . ?
C47 C42 C31 124.4(3) . . ?
C43 C42 C31 118.9(3) . . ?
C44 C43 C42 121.8(3) . . ?
C43 C44 C45 121.8(3) . . ?
C46 C45 C44 116.4(3) . . ?
C46 C45 C48 122.9(3) . . ?
C44 C45 C48 120.8(3) . . ?
C45 C46 C47 122.3(3) . . ?
C42 C47 C46 121.1(3) . . ?
C49 C48 C50 108.7(7) . . ?
C49 C48 C51 106.1(6) . . ?
C50 C48 C51 103.1(6) . . ?
C49 C48 C45 112.2(4) . . ?
C50 C48 C45 111.0(4) . . ?
C51 C48 C45 115.2(4) . . ?
Cl2 C1S Cl1 112.0(3) . . ?
O4B S2 O5B 128.9(9) . . ?
O4B S2 O6 138.5(8) . . ?
O5B S2 O6 32.3(4) . . ?
O4B S2 O5 54.2(6) . . ?
O5B S2 O5 143.2(6) . . ?
O6 S2 O5 116.0(6) . . ?
O4B S2 O6B 115.1(8) . . ?
O5B S2 O6B 105.8(6) . . ?
O6 S2 O6B 75.6(6) . . ?
O5 S2 O6B 61.2(4) . . ?
O4B S2 O4 53.1(8) . . ?
O5B S2 O4 82.3(5) . . ?
O6 S2 O4 109.9(5) . . ?
O5 S2 O4 106.5(4) . . ?
O6B S2 O4 167.4(5) . . ?
O4B S2 C52 107.1(4) . . ?
O5B S2 C52 101.4(6) . . ?
O6 S2 C52 112.9(7) . . ?
O5 S2 C52 112.4(5) . . ?
O6B S2 C52 90.6(4) . . ?
O4 S2 C52 97.2(3) . . ?
F3 C52 F1B 49.1(7) . . ?
F3 C52 F2 118.7(10) . . ?
F1B C52 F2 117.4(9) . . ?
F3 C52 F2B 141.1(10) . . ?
F1B C52 F2B 111.1(11) . . ?
F2 C52 F2B 32.2(10) . . ?
F3 C52 F3B 60.6(8) . . ?
F1B C52 F3B 102.5(10) . . ?
F2 C52 F3B 70.5(9) . . ?
F2B C52 F3B 102.7(10) . . ?
F3 C52 F1 106.9(9) . . ?
F1B C52 F1 60.9(7) . . ?
F2 C52 F1 108.7(8) . . ?
F2B C52 F1 78.3(9) . . ?
F3B C52 F1 161.6(8) . . ?
F3 C52 S2 110.5(6) . . ?
F1B C52 S2 126.5(7) . . ?
F2 C52 S2 115.2(6) . . ?
F2B C52 S2 107.5(9) . . ?
F3B C52 S2 103.6(5) . . ?
F1 C52 S2 93.4(7) . . ?
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 O1 2.1045(18) . ?
Mn1 O3 2.1448(17) . ?
Mn1 N4 2.235(2) . ?
Mn1 N1 2.254(2) . ?
Mn1 N3 2.270(2) . ?
Mn1 N2 2.287(2) . ?
O1 C25 1.271(3) . ?
O2 C25 1.249(3) . ?
N1 C5 1.340(3) . ?
N1 C1 1.354(3) . ?
N2 C10 1.336(3) . ?
N2 C6 1.349(3) . ?
N3 C17 1.326(3) . ?
N3 C13 1.354(3) . ?
N4 C22 1.335(3) . ?
N4 C18 1.350(3) . ?
C1 C2 1.388(4) . ?
C1 C6 1.485(3) . ?
C2 C3 1.381(4) . ?
C3 C4 1.384(4) . ?
C3 C11 1.511(4) . ?
C4 C5 1.375(3) . ?
C6 C7 1.390(3) . ?
C7 C8 1.384(4) . ?
C8 C9 1.388(4) . ?
C8 C12 1.495(4) . ?
C9 C10 1.370(3) . ?
C13 C14 1.380(3) . ?
C13 C18 1.485(4) . ?
C14 C15 1.388(4) . ?
C15 C16 1.371(3) . ?
C15 C23 1.498(4) . ?
C16 C17 1.368(4) . ?
C18 C19 1.381(3) . ?
C19 C20 1.388(4) . ?
C20 C21 1.385(4) . ?
C20 C24 1.513(4) . ?
C21 C22 1.371(3) . ?
C25 C26 1.497(4) . ?
C26 C27 1.393(3) . ?
C26 C31 1.412(4) . ?
C27 C28 1.396(4) . ?
C27 C32 1.490(4) . ?
C28 C29 1.385(4) . ?
C29 C30 1.377(4) . ?
C30 C31 1.391(4) . ?
C31 C42 1.493(4) . ?
C32 C33 1.388(3) . ?
C32 C37 1.392(3) . ?
C33 C34 1.380(4) . ?
C34 C35 1.389(3) . ?
C35 C36 1.390(3) . ?
C35 C38 1.529(4) . ?
C36 C37 1.382(3) . ?
C38 C41 1.521(4) . ?
C38 C39 1.524(4) . ?
C38 C40 1.537(4) . ?
C42 C47 1.385(4) . ?
C42 C43 1.390(4) . ?
C43 C44 1.375(4) . ?
C44 C45 1.386(4) . ?
C45 C46 1.380(4) . ?
C45 C48 1.525(4) . ?
C46 C47 1.386(4) . ?
C48 C49 1.375(7) . ?
C48 C50 1.402(7) . ?
C48 C51 1.425(7) . ?
C1S Cl2 1.723(4) . ?
C1S Cl1 1.739(5) . ?
S2 O4B 1.288(7) . ?
S2 O5B 1.373(10) . ?
S2 O6 1.378(11) . ?
S2 O5 1.384(6) . ?
S2 O6B 1.478(8) . ?
S2 O4 1.524(5) . ?
S2 C52 1.807(5) . ?
C52 F3 1.184(10) . ?
C52 F1B 1.215(10) . ?
C52 F2 1.259(16) . ?
C52 F2B 1.315(18) . ?
C52 F3B 1.442(10) . ?
C52 F1 1.482(10) . ?
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
O3 Mn1 O1 C25 23.5(2) . . . . ?
N4 Mn1 O1 C25 128.4(2) . . . . ?
N1 Mn1 O1 C25 -71.5(2) . . . . ?
N3 Mn1 O1 C25 130.2(3) . . . . ?
N2 Mn1 O1 C25 -142.9(2) . . . . ?
O1 Mn1 N1 C5 96.9(2) . . . . ?
O3 Mn1 N1 C5 7.6(2) . . . . ?
N4 Mn1 N1 C5 -134.6(2) . . . . ?
N3 Mn1 N1 C5 -88.7(2) . . . . ?
N2 Mn1 N1 C5 -177.9(2) . . . . ?
O1 Mn1 N1 C1 -95.74(18) . . . . ?
O3 Mn1 N1 C1 174.92(18) . . . . ?
N4 Mn1 N1 C1 32.7(3) . . . . ?
N3 Mn1 N1 C1 78.61(18) . . . . ?
N2 Mn1 N1 C1 -10.50(17) . . . . ?
O1 Mn1 N2 C10 -69.8(2) . . . . ?
O3 Mn1 N2 C10 -151.5(3) . . . . ?
N4 Mn1 N2 C10 22.6(2) . . . . ?
N1 Mn1 N2 C10 -174.7(2) . . . . ?
N3 Mn1 N2 C10 94.8(2) . . . . ?
O1 Mn1 N2 C6 111.10(19) . . . . ?
O3 Mn1 N2 C6 29.4(4) . . . . ?
N4 Mn1 N2 C6 -156.51(19) . . . . ?
N1 Mn1 N2 C6 6.21(18) . . . . ?
N3 Mn1 N2 C6 -84.31(19) . . . . ?
O1 Mn1 N3 C17 176.4(2) . . . . ?
O3 Mn1 N3 C17 -77.8(2) . . . . ?
N4 Mn1 N3 C17 178.4(2) . . . . ?
N1 Mn1 N3 C17 17.5(2) . . . . ?
N2 Mn1 N3 C17 89.4(2) . . . . ?
O1 Mn1 N3 C13 13.8(4) . . . . ?
O3 Mn1 N3 C13 119.53(18) . . . . ?
N4 Mn1 N3 C13 15.77(17) . . . . ?
N1 Mn1 N3 C13 -145.15(18) . . . . ?
N2 Mn1 N3 C13 -73.18(18) . . . . ?
O1 Mn1 N4 C22 -6.2(2) . . . . ?
O3 Mn1 N4 C22 82.5(2) . . . . ?
N1 Mn1 N4 C22 -136.7(2) . . . . ?
N3 Mn1 N4 C22 174.3(2) . . . . ?
N2 Mn1 N4 C22 -96.1(2) . . . . ?
O1 Mn1 N4 C18 167.70(18) . . . . ?
O3 Mn1 N4 C18 -103.64(18) . . . . ?
N1 Mn1 N4 C18 37.2(3) . . . . ?
N3 Mn1 N4 C18 -11.77(17) . . . . ?
N2 Mn1 N4 C18 77.82(18) . . . . ?
C5 N1 C1 C2 1.3(4) . . . . ?
Mn1 N1 C1 C2 -166.8(2) . . . . ?
C5 N1 C1 C6 -178.6(2) . . . . ?
Mn1 N1 C1 C6 13.3(3) . . . . ?
N1 C1 C2 C3 -0.5(4) . . . . ?
C6 C1 C2 C3 179.4(3) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C1 C2 C3 C11 178.7(3) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C11 C3 C4 C5 -178.1(3) . . . . ?
C1 N1 C5 C4 -0.7(4) . . . . ?
Mn1 N1 C5 C4 166.7(2) . . . . ?
C3 C4 C5 N1 -0.8(4) . . . . ?
C10 N2 C6 C7 -0.4(4) . . . . ?
Mn1 N2 C6 C7 178.8(2) . . . . ?
C10 N2 C6 C1 179.1(2) . . . . ?
Mn1 N2 C6 C1 -1.7(3) . . . . ?
N1 C1 C6 N2 -7.5(3) . . . . ?
C2 C1 C6 N2 172.6(2) . . . . ?
N1 C1 C6 C7 171.9(2) . . . . ?
C2 C1 C6 C7 -8.0(4) . . . . ?
N2 C6 C7 C8 -0.5(4) . . . . ?
C1 C6 C7 C8 -180.0(3) . . . . ?
C6 C7 C8 C9 1.0(4) . . . . ?
C6 C7 C8 C12 -177.5(3) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C12 C8 C9 C10 177.9(3) . . . . ?
C6 N2 C10 C9 0.8(4) . . . . ?
Mn1 N2 C10 C9 -178.3(2) . . . . ?
C8 C9 C10 N2 -0.3(4) . . . . ?
C17 N3 C13 C14 -2.5(4) . . . . ?
Mn1 N3 C13 C14 161.37(19) . . . . ?
C17 N3 C13 C18 178.3(2) . . . . ?
Mn1 N3 C13 C18 -17.8(3) . . . . ?
N3 C13 C14 C15 0.9(4) . . . . ?
C18 C13 C14 C15 -180.0(2) . . . . ?
C13 C14 C15 C16 1.3(4) . . . . ?
C13 C14 C15 C23 -177.7(3) . . . . ?
C14 C15 C16 C17 -1.9(5) . . . . ?
C23 C15 C16 C17 177.1(3) . . . . ?
C13 N3 C17 C16 1.9(4) . . . . ?
Mn1 N3 C17 C16 -160.4(2) . . . . ?
C15 C16 C17 N3 0.3(5) . . . . ?
C22 N4 C18 C19 -0.4(4) . . . . ?
Mn1 N4 C18 C19 -174.63(18) . . . . ?
C22 N4 C18 C13 -179.0(2) . . . . ?
Mn1 N4 C18 C13 6.8(3) . . . . ?
N3 C13 C18 N4 7.5(3) . . . . ?
C14 C13 C18 N4 -171.6(2) . . . . ?
N3 C13 C18 C19 -171.0(2) . . . . ?
C14 C13 C18 C19 9.8(4) . . . . ?
N4 C18 C19 C20 0.2(4) . . . . ?
C13 C18 C19 C20 178.7(2) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C18 C19 C20 C24 -178.9(3) . . . . ?
C19 C20 C21 C22 -0.9(4) . . . . ?
C24 C20 C21 C22 178.4(3) . . . . ?
C18 N4 C22 C21 -0.1(4) . . . . ?
Mn1 N4 C22 C21 173.8(2) . . . . ?
C20 C21 C22 N4 0.8(4) . . . . ?
Mn1 O1 C25 O2 -9.4(4) . . . . ?
Mn1 O1 C25 C26 170.70(15) . . . . ?
O2 C25 C26 C27 -99.4(3) . . . . ?
O1 C25 C26 C27 80.6(3) . . . . ?
O2 C25 C26 C31 82.5(3) . . . . ?
O1 C25 C26 C31 -97.5(3) . . . . ?
C31 C26 C27 C28 2.9(4) . . . . ?
C25 C26 C27 C28 -175.2(2) . . . . ?
C31 C26 C27 C32 -175.6(2) . . . . ?
C25 C26 C27 C32 6.3(4) . . . . ?
C26 C27 C28 C29 -1.0(4) . . . . ?
C32 C27 C28 C29 177.5(3) . . . . ?
C27 C28 C29 C30 -1.1(5) . . . . ?
C28 C29 C30 C31 1.3(5) . . . . ?
C29 C30 C31 C26 0.6(4) . . . . ?
C29 C30 C31 C42 -178.8(3) . . . . ?
C27 C26 C31 C30 -2.7(4) . . . . ?
C25 C26 C31 C30 175.4(2) . . . . ?
C27 C26 C31 C42 176.6(2) . . . . ?
C25 C26 C31 C42 -5.3(4) . . . . ?
C26 C27 C32 C33 51.7(4) . . . . ?
C28 C27 C32 C33 -126.8(3) . . . . ?
C26 C27 C32 C37 -131.3(3) . . . . ?
C28 C27 C32 C37 50.3(4) . . . . ?
C37 C32 C33 C34 -0.1(4) . . . . ?
C27 C32 C33 C34 177.1(3) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C33 C34 C35 C36 0.6(4) . . . . ?
C33 C34 C35 C38 -178.2(3) . . . . ?
C34 C35 C36 C37 -1.6(4) . . . . ?
C38 C35 C36 C37 177.3(3) . . . . ?
C35 C36 C37 C32 1.8(4) . . . . ?
C33 C32 C37 C36 -0.9(4) . . . . ?
C27 C32 C37 C36 -178.0(2) . . . . ?
C36 C35 C38 C41 58.6(3) . . . . ?
C34 C35 C38 C41 -122.6(3) . . . . ?
C36 C35 C38 C39 179.2(3) . . . . ?
C34 C35 C38 C39 -2.0(4) . . . . ?
C36 C35 C38 C40 -61.5(3) . . . . ?
C34 C35 C38 C40 117.2(3) . . . . ?
C30 C31 C42 C47 -125.5(3) . . . . ?
C26 C31 C42 C47 55.2(4) . . . . ?
C30 C31 C42 C43 52.1(4) . . . . ?
C26 C31 C42 C43 -127.2(3) . . . . ?
C47 C42 C43 C44 0.6(4) . . . . ?
C31 C42 C43 C44 -177.3(3) . . . . ?
C42 C43 C44 C45 0.1(5) . . . . ?
C43 C44 C45 C46 -0.9(5) . . . . ?
C43 C44 C45 C48 179.3(3) . . . . ?
C44 C45 C46 C47 1.0(5) . . . . ?
C48 C45 C46 C47 -179.2(3) . . . . ?
C43 C42 C47 C46 -0.5(4) . . . . ?
C31 C42 C47 C46 177.2(3) . . . . ?
C45 C46 C47 C42 -0.3(5) . . . . ?
C46 C45 C48 C49 -66.2(8) . . . . ?
C44 C45 C48 C49 113.6(7) . . . . ?
C46 C45 C48 C50 55.6(8) . . . . ?
C44 C45 C48 C50 -124.7(8) . . . . ?
C46 C45 C48 C51 172.3(7) . . . . ?
C44 C45 C48 C51 -7.9(8) . . . . ?
O4B S2 C52 F3 127.4(13) . . . . ?
O5B S2 C52 F3 -9.7(11) . . . . ?
O6 S2 C52 F3 -41.3(11) . . . . ?
O5 S2 C52 F3 -174.9(10) . . . . ?
O6B S2 C52 F3 -115.9(11) . . . . ?
O4 S2 C52 F3 73.9(10) . . . . ?
O4B S2 C52 F1B -178.9(14) . . . . ?
O5B S2 C52 F1B 44.0(13) . . . . ?
O6 S2 C52 F1B 12.3(14) . . . . ?
O5 S2 C52 F1B -121.2(13) . . . . ?
O6B S2 C52 F1B -62.3(13) . . . . ?
O4 S2 C52 F1B 127.6(12) . . . . ?
O4B S2 C52 F2 -10.6(12) . . . . ?
O5B S2 C52 F2 -147.7(10) . . . . ?
O6 S2 C52 F2 -179.3(9) . . . . ?
O5 S2 C52 F2 47.1(10) . . . . ?
O6B S2 C52 F2 106.0(10) . . . . ?
O4 S2 C52 F2 -64.1(9) . . . . ?
O4B S2 C52 F2B -44.2(12) . . . . ?
O5B S2 C52 F2B 178.7(10) . . . . ?
O6 S2 C52 F2B 147.0(9) . . . . ?
O5 S2 C52 F2B 13.5(10) . . . . ?
O6B S2 C52 F2B 72.4(10) . . . . ?
O4 S2 C52 F2B -97.7(9) . . . . ?
O4B S2 C52 F3B 64.1(13) . . . . ?
O5B S2 C52 F3B -73.0(10) . . . . ?
O6 S2 C52 F3B -104.7(10) . . . . ?
O5 S2 C52 F3B 121.8(10) . . . . ?
O6B S2 C52 F3B -179.3(10) . . . . ?
O4 S2 C52 F3B 10.6(9) . . . . ?
O4B S2 C52 F1 -123.0(9) . . . . ?
O5B S2 C52 F1 99.9(6) . . . . ?
O6 S2 C52 F1 68.2(6) . . . . ?
O5 S2 C52 F1 -65.4(6) . . . . ?
O6B S2 C52 F1 -6.4(6) . . . . ?
O4 S2 C52 F1 -176.6(5) . . . . ?
