#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302449.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_4302449
loop_
_publ_author_name
'Priyabrata Banerjee'
'Stephen Sproules'
'Thomas Weyhermüller'
'Serena DeBeer George'
'Karl Wieghardt'
_publ_section_title
;
Electronic Structure of the [Tris(dithiolene)chromium]z (z= 0, 1-, 2-,
3-) Electron Transfer Series and Their Manganese(IV) Analogues. An X-ray
Absorption Spectroscopic and Density Functional Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5829
_journal_page_last               5847
_journal_paper_doi               10.1021/ic900154v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '2 (C8 H20 N), (C18 H6 Cl6 Mn S6)'
_chemical_formula_sum            'C34 H46 Cl6 Mn N2 S6'
_chemical_formula_weight         942.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                106.063(6)
_cell_angle_beta                 92.213(6)
_cell_angle_gamma                107.845(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9062(8)
_cell_length_b                   12.2670(9)
_cell_length_c                   16.8812(8)
_cell_measurement_temperature    100(2)
_cell_volume                     2047.0(3)
_computing_cell_refinement       'Bruker AXS Collect Software'
_computing_data_collection       'Bruker AXS Collect Software'
_computing_data_reduction        'Bruker AXS Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
'624 images at 1.0 deg. stepwise rotation in omega and phi, 20 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 40 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22237
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.9397
_exptl_absorpt_correction_T_min  0.7794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     427
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0628
_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)+(0.0562P)²+6.6589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                5184
_reflns_number_total             7176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900154v_si_002_2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2047.0(2)
_cod_database_code               4302449
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.68543(7) 0.38308(8) 0.21457(5) 0.0436(2) Uani 1 1 d D . .
S1 S 0.5649(5) 0.5029(6) 0.2862(5) 0.0480(11) Uani 0.50 1 d PDU A 1
S2 S 0.8658(2) 0.5616(3) 0.28129(19) 0.0395(5) Uani 0.50 1 d PDU A 1
Cl3 Cl 1.0592(3) 0.8212(3) 0.38650(19) 0.0579(8) Uani 0.50 1 d PDU A 1
Cl6 Cl 0.4676(3) 0.7217(3) 0.39528(19) 0.0498(7) Uani 0.50 1 d PDU A 1
C1 C 0.6746(11) 0.6518(7) 0.3406(6) 0.0315(19) Uani 0.50 1 d PDU A 1
C2 C 0.8098(11) 0.6728(9) 0.3380(7) 0.034(2) Uani 0.50 1 d PDU A 1
C3 C 0.8917(10) 0.7900(9) 0.3829(7) 0.049(2) Uani 0.50 1 d PDU A 1
C4 C 0.8438(13) 0.8809(11) 0.4220(8) 0.056(3) Uani 0.50 1 d PDU A 1
H4 H 0.9028 0.9603 0.4458 0.067 Uiso 0.50 1 calc PR A 1
C5 C 0.7185(11) 0.8603(9) 0.4270(7) 0.055(2) Uani 0.50 1 d PDU A 1
H5 H 0.6872 0.9210 0.4583 0.065 Uiso 0.50 1 calc PR A 1
C6 C 0.6332(10) 0.7434(8) 0.3837(7) 0.045(2) Uani 0.50 1 d PDU A 1
S1X S 0.6039(5) 0.5173(6) 0.2989(5) 0.0480(11) Uani 0.50 1 d PDU A 2
S2X S 0.8937(2) 0.5098(3) 0.25034(19) 0.0395(5) Uani 0.50 1 d PDU A 2
Cl3X Cl 1.1352(3) 0.7376(3) 0.3348(2) 0.0783(12) Uani 0.50 1 d PDU A 2
Cl6X Cl 0.5922(5) 0.7452(3) 0.4305(2) 0.0744(11) Uani 0.50 1 d PDU A 2
C1X C 0.7518(11) 0.6400(9) 0.3416(7) 0.037(2) Uani 0.50 1 d PDU A 2
C2X C 0.8732(10) 0.6332(9) 0.3196(7) 0.041(2) Uani 0.50 1 d PDU A 2
C3X C 0.9811(10) 0.7387(9) 0.3583(7) 0.053(2) Uani 0.50 1 d PDU A 2
C4X C 0.9651(13) 0.8406(10) 0.4117(8) 0.064(3) Uani 0.50 1 d PDU A 2
H4X H 1.0395 0.9105 0.4328 0.076 Uiso 0.50 1 calc PR A 2
C5X C 0.8530(13) 0.8456(11) 0.4346(9) 0.057(3) Uani 0.50 1 d PDU A 2
H5X H 0.8459 0.9149 0.4741 0.068 Uiso 0.50 1 calc PR A 2
C6X C 0.7426(10) 0.7420(9) 0.3974(6) 0.048(2) Uani 0.50 1 d PDU A 2
S11 S 0.48238(11) 0.23388(12) 0.18114(8) 0.0353(3) Uani 1 1 d . A .
S12 S 0.72838(14) 0.29786(16) 0.31577(9) 0.0531(4) Uani 1 1 d . A .
Cl13 Cl 0.70908(18) 0.15149(18) 0.44466(10) 0.0692(5) Uani 1 1 d . A .
Cl16 Cl 0.22508(13) 0.02260(14) 0.18518(9) 0.0538(4) Uani 1 1 d . . .
C11 C 0.4742(5) 0.1584(5) 0.2563(3) 0.0369(12) Uani 1 1 d . . .
C12 C 0.5833(5) 0.1855(5) 0.3151(3) 0.0399(13) Uani 1 1 d . A .
C13 C 0.5735(6) 0.1201(6) 0.3721(3) 0.0503(15) Uani 1 1 d . . .
C14 C 0.4622(7) 0.0301(6) 0.3727(4) 0.0591(17) Uani 1 1 d . A .
H14 H 0.4591 -0.0125 0.4123 0.071 Uiso 1 1 calc R . .
C15 C 0.3545(6) 0.0016(6) 0.3154(4) 0.0549(16) Uani 1 1 d . . .
H15 H 0.2766 -0.0605 0.3151 0.066 Uiso 1 1 calc R A .
C16 C 0.3620(5) 0.0651(5) 0.2586(3) 0.0434(13) Uani 1 1 d . A .
S21 S 0.63938(12) 0.44237(14) 0.10084(9) 0.0443(4) Uani 1 1 d . A .
S22 S 0.80511(14) 0.28133(18) 0.13252(10) 0.0598(5) Uani 1 1 d . A .
Cl23 Cl 0.99667(13) 0.22026(13) 0.00376(9) 0.0468(4) Uani 1 1 d . A .
Cl26 Cl 0.67315(14) 0.53482(12) -0.05696(9) 0.0471(4) Uani 1 1 d . . .
C21 C 0.7495(5) 0.4081(5) 0.0324(3) 0.0387(12) Uani 1 1 d . . .
C22 C 0.8233(5) 0.3375(5) 0.0467(3) 0.0389(13) Uani 1 1 d . A .
C23 C 0.9078(5) 0.3102(5) -0.0105(3) 0.0397(13) Uani 1 1 d . . .
C24 C 0.9223(5) 0.3528(5) -0.0788(3) 0.0458(14) Uani 1 1 d . A .
H24 H 0.9813 0.3341 -0.1160 0.055 Uiso 1 1 calc R . .
C25 C 0.8506(5) 0.4224(5) -0.0922(3) 0.0433(13) Uani 1 1 d . . .
H25 H 0.8594 0.4517 -0.1389 0.052 Uiso 1 1 calc R A .
C26 C 0.7656(5) 0.4496(5) -0.0371(3) 0.0404(13) Uani 1 1 d . A .
N30 N -0.3472(4) -0.1341(3) 0.1249(2) 0.0364(10) Uani 1 1 d D . .
C31 C -0.4330(6) -0.2549(5) 0.1293(3) 0.0487(15) Uani 1 1 d D . .
H31A H -0.3787 -0.3065 0.1288 0.058 Uiso 1 1 calc R . .
H31B H -0.4982 -0.2936 0.0788 0.058 Uiso 1 1 calc R . .
C32 C -0.5035(7) -0.2489(6) 0.2052(4) 0.070(2) Uani 1 1 d D . .
H32A H -0.4411 -0.2014 0.2554 0.105 Uiso 1 1 calc R . .
H32B H -0.5454 -0.3303 0.2083 0.105 Uiso 1 1 calc R . .
H32C H -0.5697 -0.2110 0.2011 0.105 Uiso 1 1 calc R . .
C33 C -0.4265(5) -0.0506(5) 0.1287(4) 0.0479(14) Uani 1 1 d D . .
H33A H -0.4529 -0.0304 0.1849 0.057 Uiso 1 1 calc R . .
H33B H -0.3701 0.0251 0.1210 0.057 Uiso 1 1 calc R . .
C34 C -0.5464(5) -0.1001(6) 0.0655(4) 0.0566(17) Uani 1 1 d D . .
H34A H -0.5226 -0.1261 0.0097 0.085 Uiso 1 1 calc R . .
H34B H -0.5861 -0.0377 0.0685 0.085 Uiso 1 1 calc R . .
H34C H -0.6086 -0.1689 0.0771 0.085 Uiso 1 1 calc R . .
C35 C -0.2375(5) -0.0728(5) 0.1959(3) 0.0476(14) Uani 1 1 d D . .
H35A H -0.2750 -0.0575 0.2488 0.057 Uiso 1 1 calc R . .
H35B H -0.1865 0.0062 0.1904 0.057 Uiso 1 1 calc R . .
C36 C -0.1458(6) -0.1427(6) 0.2013(4) 0.0569(16) Uani 1 1 d D . .
H36A H -0.1956 -0.2227 0.2041 0.085 Uiso 1 1 calc R . .
H36B H -0.0818 -0.0998 0.2514 0.085 Uiso 1 1 calc R . .
H36C H -0.1007 -0.1508 0.1520 0.085 Uiso 1 1 calc R . .
C37 C -0.2945(5) -0.1593(5) 0.0422(3) 0.0432(13) Uani 1 1 d D . .
H37A H -0.2502 -0.2194 0.0398 0.052 Uiso 1 1 calc R . .
H37B H -0.3686 -0.1956 -0.0031 0.052 Uiso 1 1 calc R . .
C38 C -0.2003(6) -0.0503(5) 0.0264(4) 0.0527(15) Uani 1 1 d D . .
H38A H -0.2423 0.0107 0.0297 0.079 Uiso 1 1 calc R . .
H38B H -0.1746 -0.0738 -0.0291 0.079 Uiso 1 1 calc R . .
H38C H -0.1231 -0.0172 0.0683 0.079 Uiso 1 1 calc R . .
N40X N 0.1896(9) 0.3887(7) 0.3499(5) 0.047(2) Uani 0.50 1 d PD B 2
C41X C 0.0690(12) 0.2938(11) 0.3614(10) 0.078(3) Uani 0.50 1 d PD B 2
H41A H 0.0348 0.3295 0.4121 0.093 Uiso 0.50 1 calc PR B 2
H41B H 0.0012 0.2703 0.3134 0.093 Uiso 0.50 1 calc PR B 2
C42X C 0.0943(17) 0.1829(12) 0.3689(14) 0.079(4) Uani 0.50 1 d PD B 2
H42A H 0.0131 0.1249 0.3748 0.119 Uiso 0.50 1 calc PR B 2
H42B H 0.1582 0.2047 0.4179 0.119 Uiso 0.50 1 calc PR B 2
H42C H 0.1282 0.1469 0.3190 0.119 Uiso 0.50 1 calc PR B 2
C43X C 0.1462(12) 0.4912(10) 0.3411(10) 0.080(3) Uani 0.50 1 d PD B 2
H43A H 0.0726 0.4581 0.2955 0.096 Uiso 0.50 1 calc PR B 2
H43B H 0.1128 0.5237 0.3930 0.096 Uiso 0.50 1 calc PR B 2
C44X C 0.2465(14) 0.5939(11) 0.3237(9) 0.072(3) Uani 0.50 1 d PD B 2
H44A H 0.2070 0.6537 0.3183 0.108 Uiso 0.50 1 calc PR B 2
H44B H 0.2797 0.5640 0.2719 0.108 Uiso 0.50 1 calc PR B 2
H44C H 0.3182 0.6310 0.3697 0.108 Uiso 0.50 1 calc PR B 2
C45X C 0.3032(11) 0.4352(13) 0.4180(6) 0.069(3) Uani 0.50 1 d PD B 2
H45A H 0.3272 0.3661 0.4243 0.083 Uiso 0.50 1 calc PR B 2
H45B H 0.3784 0.4881 0.4005 0.083 Uiso 0.50 1 calc PR B 2
C46X C 0.2799(19) 0.5036(17) 0.5013(7) 0.105(5) Uani 0.50 1 d PD B 2
H46A H 0.3587 0.5309 0.5413 0.157 Uiso 0.50 1 calc PR B 2
H46B H 0.2080 0.4512 0.5206 0.157 Uiso 0.50 1 calc PR B 2
H46C H 0.2579 0.5733 0.4964 0.157 Uiso 0.50 1 calc PR B 2
C47X C 0.2387(10) 0.3303(11) 0.2724(6) 0.057(2) Uani 0.50 1 d PD B 2
H47A H 0.3165 0.3905 0.2633 0.068 Uiso 0.50 1 calc PR B 2
H47B H 0.2661 0.2647 0.2821 0.068 Uiso 0.50 1 calc PR B 2
C48X C 0.1425(12) 0.2796(13) 0.1948(7) 0.066(3) Uani 0.50 1 d PD B 2
H48A H 0.1829 0.2449 0.1478 0.099 Uiso 0.50 1 calc PR B 2
H48B H 0.1153 0.3437 0.1840 0.099 Uiso 0.50 1 calc PR B 2
H48C H 0.0665 0.2170 0.2020 0.099 Uiso 0.50 1 calc PR B 2
N40 N 0.1637(8) 0.3547(8) 0.3788(5) 0.047(2) Uani 0.50 1 d PD C 1
C41 C 0.0668(13) 0.2688(11) 0.4141(9) 0.078(3) Uani 0.50 1 d PD C 1
H41C H 0.0998 0.2844 0.4730 0.093 Uiso 0.50 1 calc PR C 1
H41D H -0.0162 0.2858 0.4129 0.093 Uiso 0.50 1 calc PR C 1
C42 C 0.0403(19) 0.1382(11) 0.3689(14) 0.079(4) Uani 0.50 1 d PD C 1
H42D H -0.0236 0.0888 0.3950 0.119 Uiso 0.50 1 calc PR C 1
H42E H 0.1212 0.1194 0.3714 0.119 Uiso 0.50 1 calc PR C 1
H42F H 0.0061 0.1211 0.3106 0.119 Uiso 0.50 1 calc PR C 1
C43 C 0.1865(12) 0.4809(10) 0.4353(9) 0.080(3) Uani 0.50 1 d PD C 1
H43C H 0.2382 0.4913 0.4880 0.096 Uiso 0.50 1 calc PR C 1
H43D H 0.2400 0.5383 0.4088 0.096 Uiso 0.50 1 calc PR C 1
C44 C 0.0677(13) 0.5152(13) 0.4564(8) 0.072(3) Uani 0.50 1 d PD C 1
H44D H 0.0945 0.5989 0.4918 0.108 Uiso 0.50 1 calc PR C 1
H44E H 0.0160 0.4626 0.4860 0.108 Uiso 0.50 1 calc PR C 1
H44F H 0.0154 0.5062 0.4050 0.108 Uiso 0.50 1 calc PR C 1
C45 C 0.2909(11) 0.3333(13) 0.3684(7) 0.069(3) Uani 0.50 1 d PD C 1
H45C H 0.2739 0.2546 0.3258 0.083 Uiso 0.50 1 calc PR C 1
H45D H 0.3459 0.3954 0.3460 0.083 Uiso 0.50 1 calc PR C 1
C46 C 0.3678(18) 0.3339(18) 0.4439(8) 0.105(5) Uani 0.50 1 d PD C 1
H46D H 0.4493 0.3208 0.4292 0.157 Uiso 0.50 1 calc PR C 1
H46E H 0.3173 0.2697 0.4653 0.157 Uiso 0.50 1 calc PR C 1
H46F H 0.3871 0.4117 0.4868 0.157 Uiso 0.50 1 calc PR C 1
C47 C 0.0971(10) 0.3374(10) 0.2933(6) 0.057(2) Uani 0.50 1 d PD C 1
H47C H 0.0664 0.2504 0.2625 0.068 Uiso 0.50 1 calc PR C 1
H47D H 0.0194 0.3628 0.3007 0.068 Uiso 0.50 1 calc PR C 1
C48 C 0.1782(12) 0.4037(13) 0.2401(8) 0.066(3) Uani 0.50 1 d PD C 1
H48D H 0.1257 0.3873 0.1870 0.099 Uiso 0.50 1 calc PR C 1
H48E H 0.2535 0.3767 0.2296 0.099 Uiso 0.50 1 calc PR C 1
H48F H 0.2082 0.4902 0.2691 0.099 Uiso 0.50 1 calc PR C 1
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'
S S 0.1246 0.1234 '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'
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
S2X Mn1 S1X 93.47(14) . . ?
S2X Mn1 S22 75.33(9) . . ?
S1X Mn1 S22 168.26(17) . . ?
S2X Mn1 S21 96.02(9) . . ?
S1X Mn1 S21 90.9(3) . . ?
S22 Mn1 S21 86.81(6) . . ?
S2X Mn1 S11 172.40(10) . . ?
S1X Mn1 S11 91.61(14) . . ?
S22 Mn1 S11 99.89(6) . . ?
S21 Mn1 S11 89.55(5) . . ?
S2X Mn1 S12 87.25(9) . . ?
S1X Mn1 S12 96.0(3) . . ?
S22 Mn1 S12 87.09(6) . . ?
S21 Mn1 S12 172.12(7) . . ?
S11 Mn1 S12 86.59(6) . . ?
S2X Mn1 S1 102.92(14) . . ?
S1X Mn1 S1 10.3(2) . . ?
S22 Mn1 S1 172.3(3) . . ?
S21 Mn1 S1 85.9(3) . . ?
S11 Mn1 S1 82.59(13) . . ?
S12 Mn1 S1 100.4(3) . . ?
S2X Mn1 S2 20.65(8) . . ?
S1X Mn1 S2 72.83(14) . . ?
S22 Mn1 S2 95.92(9) . . ?
S21 Mn1 S2 95.71(9) . . ?
S11 Mn1 S2 163.60(9) . . ?
S12 Mn1 S2 89.87(9) . . ?
S1 Mn1 S2 82.30(14) . . ?
C1 S1 Mn1 109.4(4) . . ?
C2 S2 Mn1 109.7(3) . . ?
C6 C1 C2 119.5(9) . . ?
C6 C1 S1 123.1(9) . . ?
C2 C1 S1 117.4(7) . . ?
C3 C2 C1 115.3(11) . . ?
C3 C2 S2 123.7(9) . . ?
C1 C2 S2 121.0(7) . . ?
C4 C3 C2 122.6(11) . . ?
C4 C3 Cl3 119.4(8) . . ?
C2 C3 Cl3 118.1(9) . . ?
C5 C4 C3 121.9(11) . . ?
C4 C5 C6 116.9(11) . . ?
C1 C6 C5 123.5(10) . . ?
C1 C6 Cl6 122.1(8) . . ?
C5 C6 Cl6 114.2(8) . . ?
C1X S1X Mn1 99.6(4) . . ?
C2X S2X Mn1 101.1(4) . . ?
C6X C1X C2X 120.9(9) . . ?
C6X C1X S1X 117.3(9) . . ?
C2X C1X S1X 121.8(8) . . ?
C1X C2X C3X 114.9(11) . . ?
C1X C2X S2X 124.0(7) . . ?
C3X C2X S2X 121.1(9) . . ?
C4X C3X C2X 121.6(11) . . ?
C4X C3X Cl3X 120.6(8) . . ?
C2X C3X Cl3X 117.8(9) . . ?
C5X C4X C3X 123.6(11) . . ?
C4X C5X C6X 116.5(12) . . ?
C1X C6X C5X 122.4(11) . . ?
C1X C6X Cl6X 120.4(8) . . ?
C5X C6X Cl6X 117.1(8) . . ?
C11 S11 Mn1 105.63(18) . . ?
C12 S12 Mn1 105.97(19) . . ?
C16 C11 C12 116.9(5) . . ?
C16 C11 S11 122.1(4) . . ?
C12 C11 S11 120.9(4) . . ?
C13 C12 C11 118.9(5) . . ?
C13 C12 S12 120.7(4) . . ?
C11 C12 S12 120.3(4) . . ?
C14 C13 C12 122.5(6) . . ?
C14 C13 Cl13 118.1(5) . . ?
C12 C13 Cl13 119.4(5) . . ?
C13 C14 C15 119.5(6) . . ?
C16 C15 C14 118.9(6) . . ?
C15 C16 C11 123.2(5) . . ?
C15 C16 Cl16 117.2(5) . . ?
C11 C16 Cl16 119.5(4) . . ?
C21 S21 Mn1 104.94(19) . . ?
C22 S22 Mn1 105.0(2) . . ?
C26 C21 C22 118.6(5) . . ?
C26 C21 S21 121.2(4) . . ?
C22 C21 S21 120.2(4) . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 S22 121.3(4) . . ?
C21 C22 S22 120.4(4) . . ?
C24 C23 C22 122.0(5) . . ?
C24 C23 Cl23 118.5(4) . . ?
C22 C23 Cl23 119.5(4) . . ?
C25 C24 C23 119.4(5) . . ?
C24 C25 C26 119.6(5) . . ?
C25 C26 C21 122.1(5) . . ?
C25 C26 Cl26 118.6(4) . . ?
C21 C26 Cl26 119.3(4) . . ?
C35 N30 C31 112.4(4) . . ?
C35 N30 C37 110.6(4) . . ?
C31 N30 C37 105.8(4) . . ?
C35 N30 C33 107.3(4) . . ?
C31 N30 C33 110.2(4) . . ?
C37 N30 C33 110.6(4) . . ?
N30 C31 C32 114.4(4) . . ?
C34 C33 N30 115.1(4) . . ?
N30 C35 C36 114.8(4) . . ?
C38 C37 N30 114.8(4) . . ?
C45X N40X C47X 105.2(7) . . ?
C45X N40X C43X 110.1(8) . . ?
C47X N40X C43X 112.3(8) . . ?
C45X N40X C41X 116.0(9) . . ?
C47X N40X C41X 107.0(8) . . ?
C43X N40X C41X 106.3(7) . . ?
C42X C41X N40X 113.4(9) . . ?
C44X C43X N40X 116.8(9) . . ?
C46X C45X N40X 115.1(9) . . ?
C48X C47X N40X 115.1(8) . . ?
C45 N40 C41 115.6(9) . . ?
C45 N40 C43 109.9(8) . . ?
C41 N40 C43 107.4(8) . . ?
C45 N40 C47 108.1(7) . . ?
C41 N40 C47 105.1(8) . . ?
C43 N40 C47 110.6(8) . . ?
C42 C41 N40 114.5(9) . . ?
C44 C43 N40 116.9(9) . . ?
C46 C45 N40 117.4(10) . . ?
C48 C47 N40 116.3(8) . . ?
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 S2X 2.269(3) . ?
Mn1 S1X 2.286(5) . ?
Mn1 S22 2.3154(18) . ?
Mn1 S21 2.3216(17) . ?
Mn1 S11 2.3282(14) . ?
Mn1 S12 2.3360(18) . ?
Mn1 S1 2.382(5) . ?
Mn1 S2 2.399(3) . ?
S1 C1 1.805(9) . ?
S2 C2 1.728(12) . ?
Cl3 C3 1.743(11) . ?
Cl6 C6 1.770(11) . ?
C1 C6 1.370(12) . ?
C1 C2 1.421(15) . ?
C2 C3 1.413(12) . ?
C3 C4 1.389(16) . ?
C4 C5 1.321(18) . ?
C5 C6 1.417(13) . ?
S1X C1X 1.791(10) . ?
S2X C2X 1.719(12) . ?
Cl3X C3X 1.745(11) . ?
Cl6X C6X 1.762(11) . ?
C1X C6X 1.376(13) . ?
C1X C2X 1.410(15) . ?
C2X C3X 1.423(12) . ?
C3X C4X 1.388(15) . ?
C4X C5X 1.311(19) . ?
C5X C6X 1.422(13) . ?
S11 C11 1.756(6) . ?
S12 C12 1.748(6) . ?
Cl13 C13 1.756(6) . ?
Cl16 C16 1.750(6) . ?
C11 C16 1.407(7) . ?
C11 C12 1.412(7) . ?
C12 C13 1.402(8) . ?
C13 C14 1.370(9) . ?
C14 C15 1.383(9) . ?
C15 C16 1.383(8) . ?
S21 C21 1.762(5) . ?
S22 C22 1.762(6) . ?
Cl23 C23 1.732(6) . ?
Cl26 C26 1.743(6) . ?
C21 C26 1.399(8) . ?
C21 C22 1.409(8) . ?
C22 C23 1.405(7) . ?
C23 C24 1.387(8) . ?
C24 C25 1.377(8) . ?
C25 C26 1.386(8) . ?
N30 C35 1.508(6) . ?
N30 C31 1.514(6) . ?
N30 C37 1.519(6) . ?
N30 C33 1.520(6) . ?
C31 C32 1.516(7) . ?
C33 C34 1.505(7) . ?
C35 C36 1.519(7) . ?
C37 C38 1.514(7) . ?
N40X C45X 1.509(9) . ?
N40X C47X 1.510(9) . ?
N40X C43X 1.514(9) . ?
N40X C41X 1.527(9) . ?
C41X C42X 1.506(11) . ?
C43X C44X 1.501(10) . ?
C45X C46X 1.500(10) . ?
C47X C48X 1.498(10) . ?
N40 C45 1.497(9) . ?
N40 C41 1.516(9) . ?
N40 C43 1.516(9) . ?
N40 C47 1.521(9) . ?
C41 C42 1.502(11) . ?
C43 C44 1.506(10) . ?
C45 C46 1.496(10) . ?
C47 C48 1.508(10) . ?
