#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:26:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179412 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/09/4330946.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_4330946
loop_
_publ_author_name
'Margarita A. Gonzalez'
'Samantha J. Carrington'
'Nicole L. Fry'
'Jose L. Martinez'
'Pradip K. Mascharak'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry,
University of California, Santa Cruz,
1156 High Street,
Santa Cruz, CA 95064
USA
;
_publ_contact_author_email       pradip@ucsc.edu
_publ_contact_author_fax         '+1 831 459 2935'
_publ_contact_author_name        'Pradip Mascharak'
_publ_contact_author_phone       '+1 831 459 4251'
_publ_section_title
;
 Syntheses, Structures, and Properties of New Manganese Carbonyls as
 Photoactive CO-Releasing Molecules: Design Strategies That Lead to CO
 Photolability in the Visible Region
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11930
_journal_page_last               11940
_journal_paper_doi               10.1021/ic3018216
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C22 H17 Mn N3 O3 S Cl O4'
_chemical_formula_sum            'C22 H17 Cl Mn N3 O7 S'
_chemical_formula_weight         557.85
_chemical_name_common            '[Mn(qmtpm)(CO)3(MeCN)]ClO4'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.23
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.8928(8)
_cell_length_b                   14.0999(4)
_cell_length_c                   23.2818(6)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      48.246
_cell_measurement_theta_min      4.810
_cell_volume                     9691.3(4)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ω/2θ-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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46174
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6937
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       blade
_exptl_crystal_F_000             4543
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9556
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0460
_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)+(0.0639P)²+9.4292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                6700
_reflns_number_total             9556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3018216_si_003_3.cif
_cod_data_source_block           xsc1201
_cod_original_cell_volume        9691.1(4)
_cod_database_code               4330946
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Mn1 Mn -0.144952(15) 0.08419(3) -0.18421(2) 0.05330(14) Uani 1 1 d .
S1 S -0.17838(5) 0.28098(8) -0.30650(6) 0.1035(4) Uani 1 1 d .
O3 O -0.17681(11) 0.2709(2) -0.16099(15) 0.1032(10) Uani 1 1 d .
O1 O -0.23368(10) 0.0437(3) -0.28226(16) 0.1223(13) Uani 1 1 d .
O2 O -0.18727(12) 0.0109(2) -0.09970(16) 0.1124(11) Uani 1 1 d .
N1 N -0.07682(8) 0.11337(16) -0.12627(11) 0.0482(6) Uani 1 1 d .
N2 N -0.11749(8) 0.11957(17) -0.24860(11) 0.0504(6) Uani 1 1 d .
N3 N -0.12212(9) -0.0467(2) -0.19139(12) 0.0551(6) Uani 1 1 d .
C7 C -0.05060(10) 0.1214(2) -0.15921(13) 0.0491(7) Uani 1 1 d .
C8 C -0.00313(10) 0.1265(2) -0.13269(15) 0.0569(8) Uani 1 1 d .
H8A H 0.0136 0.1305 -0.1578 0.068 Uiso 1 1 calc R
C9 C 0.01803(11) 0.1253(2) -0.06997(16) 0.0604(8) Uani 1 1 d .
H9A H 0.0495 0.1270 -0.0516 0.073 Uiso 1 1 calc R
C15 C -0.05582(10) 0.1161(2) -0.06260(13) 0.0503(7) Uani 1 1 d .
C10 C -0.00795(11) 0.1215(2) -0.03319(14) 0.0525(7) Uani 1 1 d .
C11 C 0.01227(13) 0.1228(2) 0.03244(15) 0.0659(9) Uani 1 1 d .
H11 H 0.0437 0.1246 0.0520 0.079 Uiso 1 1 calc R
C12 C -0.01337(15) 0.1213(3) 0.06660(16) 0.0736(10) Uani 1 1 d .
H12A H 0.0003 0.1215 0.1097 0.088 Uiso 1 1 calc R
C13 C -0.06065(15) 0.1193(3) 0.03784(17) 0.0776(11) Uani 1 1 d .
H13A H -0.0781 0.1199 0.0621 0.093 Uiso 1 1 calc R
C14 C -0.08147(12) 0.1165(3) -0.02495(16) 0.0667(9) Uani 1 1 d .
H14A H -0.1129 0.1147 -0.0432 0.080 Uiso 1 1 calc R
C17 C -0.13074(13) 0.0373(3) -0.34582(16) 0.0692(9) Uani 1 1 d .
H17A H -0.1086 -0.0065 -0.3241 0.083 Uiso 1 1 calc R
C18 C -0.15402(17) 0.0271(3) -0.40917(18) 0.0906(13) Uani 1 1 d .
H18A H -0.1472 -0.0231 -0.4300 0.109 Uiso 1 1 calc R
C19 C -0.18676(18) 0.0900(3) -0.4409(2) 0.0983(15) Uani 1 1 d .
H19A H -0.2027 0.0817 -0.4833 0.118 Uiso 1 1 calc R
C20 C -0.19666(15) 0.1661(3) -0.41106(19) 0.0933(13) Uani 1 1 d .
H20A H -0.2192 0.2087 -0.4335 0.112 Uiso 1 1 calc R
C6 C -0.07431(10) 0.1243(2) -0.22607(14) 0.0534(7) Uani 1 1 d .
H6A H -0.0583 0.1296 -0.2521 0.064 Uiso 1 1 calc R
C21 C -0.17319(12) 0.1799(3) -0.34742(16) 0.0703(9) Uani 1 1 d .
C16 C -0.14041(11) 0.1127(2) -0.31505(14) 0.0564(8) Uani 1 1 d .
C3 C -0.16376(12) 0.2004(3) -0.17209(17) 0.0699(9) Uani 1 1 d .
C4 C -0.10904(11) -0.1189(3) -0.19303(15) 0.0567(8) Uani 1 1 d .
C2 C -0.16876(13) 0.0380(3) -0.12952(19) 0.0761(10) Uani 1 1 d .
C1 C -0.19952(12) 0.0593(3) -0.24458(19) 0.0787(11) Uani 1 1 d .
C22 C -0.22189(17) 0.3497(4) -0.3625(3) 0.136(2) Uani 1 1 d .
H22C H -0.2311 0.3997 -0.3418 0.204 Uiso 1 1 calc R
H22B H -0.2474 0.3097 -0.3840 0.204 Uiso 1 1 calc R
H22A H -0.2106 0.3765 -0.3917 0.204 Uiso 1 1 calc R
C5 C -0.09137(13) -0.2139(2) -0.19383(19) 0.0769(10) Uani 1 1 d .
H5C H -0.0941 -0.2293 -0.2352 0.115 Uiso 1 1 calc R
H5B H -0.1083 -0.2588 -0.1803 0.115 Uiso 1 1 calc R
H5A H -0.0601 -0.2162 -0.1665 0.115 Uiso 1 1 calc R
Mn2 Mn -0.356542(15) 0.09260(3) -0.03560(2) 0.04961(14) Uani 1 1 d .
S2 S -0.32480(4) 0.27889(8) -0.12988(6) 0.0908(3) Uani 1 1 d .
O6 O -0.32784(10) 0.28439(19) 0.01466(14) 0.0878(8) Uani 1 1 d .
O5 O -0.31469(10) 0.0226(2) 0.09361(12) 0.0910(8) Uani 1 1 d .
O4 O -0.26543(9) 0.0649(2) -0.03783(15) 0.0964(9) Uani 1 1 d .
N4 N -0.42488(8) 0.11747(16) -0.04715(11) 0.0485(6) Uani 1 1 d .
N5 N -0.38627(8) 0.12157(17) -0.12964(11) 0.0508(6) Uani 1 1 d .
N6 N -0.37636(8) -0.0407(2) -0.06444(12) 0.0543(6) Uani 1 1 d .
C27 C -0.40241(14) -0.2113(2) -0.0985(2) 0.0797(11) Uani 1 1 d .
H27C H -0.3976 -0.2259 -0.1359 0.120 Uiso 1 1 calc R
H27B H -0.4341 -0.2167 -0.1061 0.120 Uiso 1 1 calc R
H27A H -0.3855 -0.2548 -0.0664 0.120 Uiso 1 1 calc R
C26 C -0.38734(11) -0.1153(3) -0.07929(15) 0.0572(8) Uani 1 1 d .
C34 C -0.48671(15) 0.1277(3) 0.08156(19) 0.0758(11) Uani 1 1 d .
H34A H -0.5000 0.1281 0.1109 0.091 Uiso 1 1 calc R
C35 C -0.43992(15) 0.1322(3) 0.10088(17) 0.0755(10) Uani 1 1 d .
H35A H -0.4223 0.1373 0.1430 0.091 Uiso 1 1 calc R
C36 C -0.41926(13) 0.1290(2) 0.05908(15) 0.0661(9) Uani 1 1 d .
H36A H -0.3878 0.1319 0.0730 0.079 Uiso 1 1 calc R
C33 C -0.51298(13) 0.1229(2) 0.02084(19) 0.0674(9) Uani 1 1 d .
H33A H -0.5443 0.1211 0.0085 0.081 Uiso 1 1 calc R
C37 C -0.44518(11) 0.1215(2) -0.00477(14) 0.0500(7) Uani 1 1 d .
C32 C -0.49334(11) 0.1205(2) -0.02442(15) 0.0523(7) Uani 1 1 d .
C31 C -0.51967(11) 0.1183(2) -0.08774(17) 0.0616(8) Uani 1 1 d .
H31A H -0.5511 0.1155 -0.1013 0.074 Uiso 1 1 calc R
C29 C -0.45202(10) 0.1205(2) -0.10761(14) 0.0502(7) Uani 1 1 d .
C30 C -0.49957(11) 0.1203(2) -0.12913(15) 0.0598(8) Uani 1 1 d .
H30A H -0.5169 0.1215 -0.1715 0.072 Uiso 1 1 calc R
C39 C -0.37545(11) 0.0353(2) -0.21447(14) 0.0577(8) Uani 1 1 d .
H39A H -0.3961 -0.0092 -0.2118 0.069 Uiso 1 1 calc R
C40 C -0.35721(15) 0.0220(3) -0.2572(2) 0.0868(12) Uani 1 1 d .
H40A H -0.3659 -0.0289 -0.2846 0.104 Uiso 1 1 calc R
C41 C -0.32535(15) 0.0858(4) -0.2593(2) 0.0939(14) Uani 1 1 d .
H41A H -0.3120 0.0773 -0.2882 0.113 Uiso 1 1 calc R
C42 C -0.31262(12) 0.1632(3) -0.21911(18) 0.0780(11) Uani 1 1 d .
H42A H -0.2907 0.2055 -0.2205 0.094 Uiso 1 1 calc R
C43 C -0.33348(11) 0.1758(3) -0.17663(16) 0.0654(9) Uani 1 1 d .
C38 C -0.36526(11) 0.1108(2) -0.17460(14) 0.0560(8) Uani 1 1 d .
C23 C -0.30067(12) 0.0741(2) -0.03795(16) 0.0641(8) Uani 1 1 d .
C25 C -0.33986(11) 0.2113(3) -0.00688(16) 0.0618(8) Uani 1 1 d .
C24 C -0.33252(11) 0.0486(2) 0.04423(17) 0.0626(8) Uani 1 1 d .
C28 C -0.42930(11) 0.1230(2) -0.15072(14) 0.0543(7) Uani 1 1 d .
H28A H -0.4459 0.1257 -0.1932 0.065 Uiso 1 1 calc R
C44 C -0.28003(17) 0.3379(4) -0.1403(3) 0.128(2) Uani 1 1 d .
H44C H -0.2749 0.3976 -0.1188 0.193 Uiso 1 1 calc R
H44B H -0.2875 0.3488 -0.1837 0.193 Uiso 1 1 calc R
H44A H -0.2531 0.2998 -0.1240 0.193 Uiso 1 1 calc R
Cl3 Cl 0.0000 0.37462(9) -0.2500 0.0693(3) Uani 1 2 d S
O8S O 0.02408(12) 0.4282(2) -0.19789(14) 0.1125(11) Uani 1 1 d .
O7S O -0.0293(2) 0.3202(4) -0.23523(19) 0.259(4) Uani 1 1 d .
Cl2 Cl 0.0000 0.87956(9) -0.2500 0.0740(4) Uani 1 2 d S
O6S O -0.0262(2) 0.8226(5) -0.2948(3) 0.272(4) Uani 1 1 d .
O5S O -0.02586(13) 0.9330(3) -0.22508(16) 0.1214(12) Uani 1 1 d .
Cl1 Cl -0.14754(3) 0.74549(9) -0.07646(5) 0.0886(3) Uani 1 1 d .
O4S O -0.17664(11) 0.7237(3) -0.04562(16) 0.1229(12) Uani 1 1 d .
O3S O -0.17321(12) 0.7726(3) -0.13808(15) 0.1262(13) Uani 1 1 d .
O2S O -0.12192(14) 0.6636(4) -0.0763(2) 0.1690(19) Uani 1 1 d .
O1S O -0.11894(17) 0.8203(4) -0.0468(2) 0.189(2) 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'
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'
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
C3 Mn1 C1 91.09(17) . .
C3 Mn1 C2 87.95(18) . .
C1 Mn1 C2 86.62(18) . .
C3 Mn1 N3 176.07(14) . .
C1 Mn1 N3 91.68(15) . .
C2 Mn1 N3 89.43(14) . .
C3 Mn1 N2 98.73(14) . .
C1 Mn1 N2 91.75(15) . .
C2 Mn1 N2 173.15(14) . .
N3 Mn1 N2 83.97(10) . .
C3 Mn1 N1 92.62(13) . .
C1 Mn1 N1 169.99(14) . .
C2 Mn1 N1 102.79(14) . .
N3 Mn1 N1 85.11(10) . .
N2 Mn1 N1 78.50(9) . .
C21 S1 C22 104.5(2) . .
C7 N1 C15 117.4(2) . .
C7 N1 Mn1 111.39(19) . .
C15 N1 Mn1 130.9(2) . .
C6 N2 C16 118.3(3) . .
C6 N2 Mn1 113.7(2) . .
C16 N2 Mn1 125.50(19) . .
C4 N3 Mn1 177.4(3) . .
N1 C7 C8 123.8(3) . .
N1 C7 C6 115.6(3) . .
C8 C7 C6 120.5(3) . .
C9 C8 C7 119.2(3) . .
C9 C8 H8A 120.4 . .
C7 C8 H8A 120.4 . .
C8 C9 C10 119.3(3) . .
C8 C9 H9A 120.3 . .
C10 C9 H9A 120.3 . .
N1 C15 C14 120.7(3) . .
N1 C15 C10 121.1(3) . .
C14 C15 C10 118.2(3) . .
C9 C10 C11 121.7(3) . .
C9 C10 C15 119.0(3) . .
C11 C10 C15 119.3(3) . .
C12 C11 C10 120.6(3) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 120.4(3) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
C14 C13 C12 121.0(4) . .
C14 C13 H13A 119.5 . .
C12 C13 H13A 119.5 . .
C13 C14 C15 120.5(3) . .
C13 C14 H14A 119.7 . .
C15 C14 H14A 119.7 . .
C16 C17 C18 119.9(4) . .
C16 C17 H17A 120.1 . .
C18 C17 H17A 120.1 . .
C19 C18 C17 120.3(4) . .
C19 C18 H18A 119.8 . .
C17 C18 H18A 119.8 . .
C18 C19 C20 120.7(4) . .
C18 C19 H19A 119.7 . .
C20 C19 H19A 119.7 . .
C19 C20 C21 120.7(4) . .
C19 C20 H20A 119.7 . .
C21 C20 H20A 119.7 . .
N2 C6 C7 118.9(3) . .
N2 C6 H6A 120.6 . .
C7 C6 H6A 120.6 . .
C20 C21 C16 117.8(4) . .
C20 C21 S1 124.5(3) . .
C16 C21 S1 117.5(3) . .
C17 C16 C21 120.6(3) . .
C17 C16 N2 119.1(3) . .
C21 C16 N2 120.2(3) . .
O3 C3 Mn1 174.6(4) . .
N3 C4 C5 178.8(4) . .
O2 C2 Mn1 173.8(4) . .
O1 C1 Mn1 179.9(4) . .
S1 C22 H22C 109.5 . .
S1 C22 H22B 109.5 . .
H22C C22 H22B 109.5 . .
S1 C22 H22A 109.5 . .
H22C C22 H22A 109.5 . .
H22B C22 H22A 109.5 . .
C4 C5 H5C 109.5 . .
C4 C5 H5B 109.5 . .
H5C C5 H5B 109.5 . .
C4 C5 H5A 109.5 . .
H5C C5 H5A 109.5 . .
H5B C5 H5A 109.5 . .
C25 Mn2 C23 89.37(15) . .
C25 Mn2 C24 89.23(15) . .
C23 Mn2 C24 86.77(15) . .
C25 Mn2 N6 177.25(13) . .
C23 Mn2 N6 92.50(13) . .
C24 Mn2 N6 88.86(13) . .
C25 Mn2 N5 99.29(13) . .
C23 Mn2 N5 93.34(13) . .
C24 Mn2 N5 171.47(13) . .
N6 Mn2 N5 82.62(10) . .
C25 Mn2 N4 92.20(12) . .
C23 Mn2 N4 171.56(13) . .
C24 Mn2 N4 101.53(13) . .
N6 Mn2 N4 86.24(10) . .
N5 Mn2 N4 78.23(9) . .
C44 S2 C43 104.6(2) . .
C29 N4 C37 117.4(3) . .
C29 N4 Mn2 111.17(18) . .
C37 N4 Mn2 131.1(2) . .
C28 N5 C38 116.7(3) . .
C28 N5 Mn2 114.0(2) . .
C38 N5 Mn2 126.26(19) . .
C26 N6 Mn2 178.6(3) . .
C26 C27 H27C 109.5 . .
C26 C27 H27B 109.5 . .
H27C C27 H27B 109.5 . .
C26 C27 H27A 109.5 . .
H27C C27 H27A 109.5 . .
H27B C27 H27A 109.5 . .
N6 C26 C27 178.9(4) . .
C33 C34 C35 120.6(3) . .
C33 C34 H34A 119.7 . .
C35 C34 H34A 119.7 . .
C36 C35 C34 121.1(4) . .
C36 C35 H35A 119.4 . .
C34 C35 H35A 119.4 . .
C35 C36 C37 120.4(3) . .
C35 C36 H36A 119.8 . .
C37 C36 H36A 119.8 . .
C34 C33 C32 120.6(3) . .
C34 C33 H33A 119.7 . .
C32 C33 H33A 119.7 . .
N4 C37 C36 121.0(3) . .
N4 C37 C32 120.9(3) . .
C36 C37 C32 118.1(3) . .
C31 C32 C33 121.9(3) . .
C31 C32 C37 118.9(3) . .
C33 C32 C37 119.1(3) . .
C30 C31 C32 119.8(3) . .
C30 C31 H31A 120.1 . .
C32 C31 H31A 120.1 . .
N4 C29 C30 123.6(3) . .
N4 C29 C28 115.8(3) . .
C30 C29 C28 120.7(3) . .
C31 C30 C29 119.2(3) . .
C31 C30 H30A 120.4 . .
C29 C30 H30A 120.4 . .
C40 C39 C38 123.6(3) . .
C40 C39 H39A 118.2 . .
C38 C39 H39A 118.2 . .
C39 C40 C41 118.0(4) . .
C39 C40 H40A 121.0 . .
C41 C40 H40A 121.0 . .
C40 C41 C42 121.4(4) . .
C40 C41 H41A 119.3 . .
C42 C41 H41A 119.3 . .
C41 C42 C43 118.7(4) . .
C41 C42 H42A 120.7 . .
C43 C42 H42A 120.7 . .
C38 C43 C42 119.5(4) . .
C38 C43 S2 118.0(3) . .
C42 C43 S2 122.2(3) . .
C39 C38 C43 118.8(3) . .
C39 C38 N5 121.0(3) . .
C43 C38 N5 120.1(3) . .
O4 C23 Mn2 177.6(4) . .
O6 C25 Mn2 176.0(3) . .
O5 C24 Mn2 175.1(3) . .
N5 C28 C29 118.9(3) . .
N5 C28 H28A 120.5 . .
C29 C28 H28A 120.5 . .
S2 C44 H44C 109.5 . .
S2 C44 H44B 109.5 . .
H44C C44 H44B 109.5 . .
S2 C44 H44A 109.5 . .
H44C C44 H44A 109.5 . .
H44B C44 H44A 109.5 . .
O7S Cl3 O7S 110.7(7) 2_554 .
O7S Cl3 O8S 107.1(2) 2_554 2_554
O7S Cl3 O8S 108.9(3) . 2_554
O7S Cl3 O8S 108.9(3) 2_554 .
O7S Cl3 O8S 107.1(2) . .
O8S Cl3 O8S 114.1(3) 2_554 .
O6S Cl2 O6S 105.8(8) . 2_554
O6S Cl2 O5S 107.1(3) . 2_554
O6S Cl2 O5S 110.9(3) 2_554 2_554
O6S Cl2 O5S 110.9(3) . .
O6S Cl2 O5S 107.1(3) 2_554 .
O5S Cl2 O5S 114.6(4) 2_554 .
O1S Cl1 O4S 110.4(3) . .
O1S Cl1 O3S 108.5(3) . .
O4S Cl1 O3S 109.7(2) . .
O1S Cl1 O2S 110.3(3) . .
O4S Cl1 O2S 108.2(3) . .
O3S Cl1 O2S 109.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C3 1.803(4) .
Mn1 C1 1.810(4) .
Mn1 C2 1.831(4) .
Mn1 N3 2.013(3) .
Mn1 N2 2.063(3) .
Mn1 N1 2.120(2) .
S1 C21 1.756(4) .
S1 C22 1.787(5) .
O3 C3 1.145(4) .
O1 C1 1.132(4) .
O2 C2 1.134(4) .
N1 C7 1.336(4) .
N1 C15 1.377(4) .
N2 C6 1.277(4) .
N2 C16 1.443(4) .
N3 C4 1.107(4) .
C7 C8 1.404(4) .
C7 C6 1.451(4) .
C8 C9 1.357(4) .
C8 H8A 0.9300 .
C9 C10 1.400(5) .
C9 H9A 0.9300 .
C15 C14 1.407(4) .
C15 C10 1.419(4) .
C10 C11 1.416(4) .
C11 C12 1.339(5) .
C11 H11 0.9300 .
C12 C13 1.400(6) .
C12 H12A 0.9300 .
C13 C14 1.358(5) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C17 C16 1.380(5) .
C17 C18 1.385(5) .
C17 H17A 0.9300 .
C18 C19 1.356(6) .
C18 H18A 0.9300 .
C19 C20 1.379(6) .
C19 H19A 0.9300 .
C20 C21 1.398(5) .
C20 H20A 0.9300 .
C6 H6A 0.9300 .
C21 C16 1.402(5) .
C4 C5 1.456(5) .
C22 H22C 0.9600 .
C22 H22B 0.9600 .
C22 H22A 0.9600 .
C5 H5C 0.9600 .
C5 H5B 0.9600 .
C5 H5A 0.9600 .
Mn2 C25 1.806(4) .
Mn2 C23 1.822(4) .
Mn2 C24 1.830(4) .
Mn2 N6 2.016(3) .
Mn2 N5 2.071(2) .
Mn2 N4 2.122(2) .
S2 C44 1.747(5) .
S2 C43 1.774(4) .
O6 C25 1.147(4) .
O5 C24 1.134(4) .
O4 C23 1.130(4) .
N4 C29 1.345(4) .
N4 C37 1.371(4) .
N5 C28 1.271(4) .
N5 C38 1.449(4) .
N6 C26 1.120(4) .
C27 C26 1.450(5) .
C27 H27C 0.9600 .
C27 H27B 0.9600 .
C27 H27A 0.9600 .
C34 C33 1.345(5) .
C34 C35 1.387(6) .
C34 H34A 0.9300 .
C35 C36 1.367(5) .
C35 H35A 0.9300 .
C36 C37 1.405(4) .
C36 H36A 0.9300 .
C33 C32 1.415(4) .
C33 H33A 0.9300 .
C37 C32 1.427(4) .
C32 C31 1.394(5) .
C31 C30 1.344(5) .
C31 H31A 0.9300 .
C29 C30 1.406(4) .
C29 C28 1.444(4) .
C30 H30A 0.9300 .
C39 C40 1.343(5) .
C39 C38 1.368(4) .
C39 H39A 0.9300 .
C40 C41 1.372(6) .
C40 H40A 0.9300 .
C41 C42 1.394(6) .
C41 H41A 0.9300 .
C42 C43 1.397(5) .
C42 H42A 0.9300 .
C43 C38 1.380(5) .
C28 H28A 0.9300 .
C44 H44C 0.9600 .
C44 H44B 0.9600 .
C44 H44A 0.9600 .
Cl3 O7S 1.351(4) 2_554
Cl3 O7S 1.351(4) .
Cl3 O8S 1.388(3) 2_554
Cl3 O8S 1.388(3) .
Cl2 O6S 1.331(4) .
Cl2 O6S 1.331(4) 2_554
Cl2 O5S 1.395(3) 2_554
Cl2 O5S 1.395(3) .
Cl1 O1S 1.394(4) .
Cl1 O4S 1.406(3) .
Cl1 O3S 1.409(3) .
Cl1 O2S 1.414(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
C3 Mn1 N1 C7 -109.7(2)
C1 Mn1 N1 C7 1.9(9)
C2 Mn1 N1 C7 161.8(2)
N3 Mn1 N1 C7 73.5(2)
N2 Mn1 N1 C7 -11.31(19)
C3 Mn1 N1 C15 77.1(3)
C1 Mn1 N1 C15 -171.3(8)
C2 Mn1 N1 C15 -11.4(3)
N3 Mn1 N1 C15 -99.7(2)
N2 Mn1 N1 C15 175.5(3)
C3 Mn1 N2 C6 102.6(2)
C1 Mn1 N2 C6 -166.0(2)
C2 Mn1 N2 C6 -89.9(12)
N3 Mn1 N2 C6 -74.5(2)
N1 Mn1 N2 C6 11.7(2)
C3 Mn1 N2 C16 -95.5(3)
C1 Mn1 N2 C16 -4.2(3)
C2 Mn1 N2 C16 71.9(12)
N3 Mn1 N2 C16 87.3(2)
N1 Mn1 N2 C16 173.6(2)
C3 Mn1 N3 C4 4(7)
C1 Mn1 N3 C4 -131(6)
C2 Mn1 N3 C4 -44(6)
N2 Mn1 N3 C4 138(6)
N1 Mn1 N3 C4 59(6)
C15 N1 C7 C8 4.1(4)
Mn1 N1 C7 C8 -170.1(2)
C15 N1 C7 C6 -176.2(2)
Mn1 N1 C7 C6 9.6(3)
N1 C7 C8 C9 -1.5(5)
C6 C7 C8 C9 178.8(3)
C7 C8 C9 C10 -1.6(5)
C7 N1 C15 C14 174.4(3)
Mn1 N1 C15 C14 -12.7(4)
C7 N1 C15 C10 -3.7(4)
Mn1 N1 C15 C10 169.2(2)
C8 C9 C10 C11 -178.2(3)
C8 C9 C10 C15 1.8(5)
N1 C15 C10 C9 0.8(4)
C14 C15 C10 C9 -177.3(3)
N1 C15 C10 C11 -179.1(3)
C14 C15 C10 C11 2.8(4)
C9 C10 C11 C12 178.4(3)
C15 C10 C11 C12 -1.6(5)
C10 C11 C12 C13 -0.6(5)
C11 C12 C13 C14 1.7(6)
C12 C13 C14 C15 -0.4(6)
N1 C15 C14 C13 -179.9(3)
C10 C15 C14 C13 -1.8(5)
C16 C17 C18 C19 -1.0(6)
C17 C18 C19 C20 1.5(7)
C18 C19 C20 C21 -0.1(7)
C16 N2 C6 C7 -173.7(3)
Mn1 N2 C6 C7 -10.4(3)
N1 C7 C6 N2 0.3(4)
C8 C7 C6 N2 180.0(3)
C19 C20 C21 C16 -1.8(6)
C19 C20 C21 S1 172.4(4)
C22 S1 C21 C20 4.7(4)
C22 S1 C21 C16 178.9(3)
C18 C17 C16 C21 -0.9(6)
C18 C17 C16 N2 176.9(3)
C20 C21 C16 C17 2.3(5)
S1 C21 C16 C17 -172.3(3)
C20 C21 C16 N2 -175.5(3)
S1 C21 C16 N2 9.9(4)
C6 N2 C16 C17 59.1(4)
Mn1 N2 C16 C17 -102.0(3)
C6 N2 C16 C21 -123.1(3)
Mn1 N2 C16 C21 75.8(4)
C1 Mn1 C3 O3 90(4)
C2 Mn1 C3 O3 4(4)
N3 Mn1 C3 O3 -45(5)
N2 Mn1 C3 O3 -178(100)
N1 Mn1 C3 O3 -99(4)
Mn1 N3 C4 C5 -11(23)
C3 Mn1 C2 O2 71(3)
C1 Mn1 C2 O2 -20(3)
N3 Mn1 C2 O2 -112(3)
N2 Mn1 C2 O2 -97(3)
N1 Mn1 C2 O2 163(3)
C3 Mn1 C1 O1 -60(100)
C2 Mn1 C1 O1 28(100)
N3 Mn1 C1 O1 117(100)
N2 Mn1 C1 O1 -159(100)
N1 Mn1 C1 O1 -172(100)
C25 Mn2 N4 C29 110.5(2)
C23 Mn2 N4 C29 9.9(9)
C24 Mn2 N4 C29 -159.8(2)
N6 Mn2 N4 C29 -71.8(2)
N5 Mn2 N4 C29 11.47(19)
C25 Mn2 N4 C37 -76.4(3)
C23 Mn2 N4 C37 -177.0(8)
C24 Mn2 N4 C37 13.2(3)
N6 Mn2 N4 C37 101.3(3)
N5 Mn2 N4 C37 -175.5(3)
C25 Mn2 N5 C28 -101.9(2)
C23 Mn2 N5 C28 168.2(2)
C24 Mn2 N5 C28 77.7(9)
N6 Mn2 N5 C28 76.1(2)
N4 Mn2 N5 C28 -11.6(2)
C25 Mn2 N5 C38 98.4(3)
C23 Mn2 N5 C38 8.5(3)
C24 Mn2 N5 C38 -82.0(9)
N6 Mn2 N5 C38 -83.6(2)
N4 Mn2 N5 C38 -171.2(3)
C25 Mn2 N6 C26 -24(12)
C23 Mn2 N6 C26 109(11)
C24 Mn2 N6 C26 23(11)
N5 Mn2 N6 C26 -158(100)
N4 Mn2 N6 C26 -79(11)
Mn2 N6 C26 C27 76(26)
C33 C34 C35 C36 -1.9(6)
C34 C35 C36 C37 0.2(6)
C35 C34 C33 C32 1.2(5)
C29 N4 C37 C36 -173.0(3)
Mn2 N4 C37 C36 14.2(4)
C29 N4 C37 C32 5.3(4)
Mn2 N4 C37 C32 -167.4(2)
C35 C36 C37 N4 -179.5(3)
C35 C36 C37 C32 2.1(5)
C34 C33 C32 C31 -178.1(3)
C34 C33 C32 C37 1.2(5)
N4 C37 C32 C31 -1.9(4)
C36 C37 C32 C31 176.5(3)
N4 C37 C32 C33 178.8(3)
C36 C37 C32 C33 -2.8(4)
C33 C32 C31 C30 177.1(3)
C37 C32 C31 C30 -2.2(5)
C37 N4 C29 C30 -5.0(4)
Mn2 N4 C29 C30 169.1(2)
C37 N4 C29 C28 175.7(3)
Mn2 N4 C29 C28 -10.2(3)
C32 C31 C30 C29 2.7(5)
N4 C29 C30 C31 1.0(5)
C28 C29 C30 C31 -179.8(3)
C38 C39 C40 C41 2.5(6)
C39 C40 C41 C42 -1.0(7)
C40 C41 C42 C43 -0.9(6)
C41 C42 C43 C38 1.3(5)
C41 C42 C43 S2 -172.3(3)
C44 S2 C43 C38 175.7(3)
C44 S2 C43 C42 -10.5(4)
C40 C39 C38 C43 -2.1(5)
C40 C39 C38 N5 179.7(3)
C42 C43 C38 C39 0.1(5)
S2 C43 C38 C39 174.0(2)
C42 C43 C38 N5 178.3(3)
S2 C43 C38 N5 -7.7(4)
C28 N5 C38 C39 -56.2(4)
Mn2 N5 C38 C39 103.0(3)
C28 N5 C38 C43 125.6(3)
Mn2 N5 C38 C43 -75.2(4)
C25 Mn2 C23 O4 27(9)
C24 Mn2 C23 O4 -63(9)
N6 Mn2 C23 O4 -151(9)
N5 Mn2 C23 O4 126(9)
N4 Mn2 C23 O4 127(8)
C23 Mn2 C25 O6 -76(4)
C24 Mn2 C25 O6 10(4)
N6 Mn2 C25 O6 57(6)
N5 Mn2 C25 O6 -170(4)
N4 Mn2 C25 O6 112(4)
C25 Mn2 C24 O5 -72(4)
C23 Mn2 C24 O5 18(4)
N6 Mn2 C24 O5 110(4)
N5 Mn2 C24 O5 109(4)
N4 Mn2 C24 O5 -164(4)
C38 N5 C28 C29 171.6(3)
Mn2 N5 C28 C29 9.9(4)
N4 C29 C28 N5 0.5(4)
C30 C29 C28 N5 -178.8(3)
