#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/96/1519610.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_1519610
loop_
_publ_author_name
'Matthews, Craig J.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C49H52Cl2MnN24O11
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              994
_journal_year                    2004
_chemical_formula_sum            'C49 H52 Cl2 Mn N24 O11'
_chemical_formula_weight         1278.99
_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
_cell_angle_alpha                93.943(7)
_cell_angle_beta                 105.572(9)
_cell_angle_gamma                90.990(12)
_cell_formula_units_Z            2
_cell_length_a                   11.9934(19)
_cell_length_b                   13.9655(13)
_cell_length_c                   17.1114(8)
_cell_measurement_reflns_used    25884
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2752.4(5)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1999)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54431
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.9671
_exptl_absorpt_correction_T_min  0.9205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1322
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         12606
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0556P)²+2.4459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                10680
_reflns_number_total             12606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-994.cif
_cod_data_source_block           04src0343
_cod_depositor_comments
;
Citation :
Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2004) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/994)

More at:
http://ecrystals.chem.soton.ac.uk/994/
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519610
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 0.48945(2) 0.744383(18) 0.246225(16) 0.01527(8) Uani 1 1 d . . .
C1 C 0.51455(19) 1.19162(14) 0.42899(13) 0.0263(4) Uani 1 1 d . . .
H1 H 0.5620 1.2152 0.4809 0.032 Uiso 1 1 calc R . .
C2 C 0.4880(2) 1.25429(15) 0.36812(14) 0.0295(5) Uani 1 1 d . . .
H2 H 0.5168 1.3190 0.3780 0.035 Uiso 1 1 calc R . .
C3 C 0.41867(19) 1.22062(14) 0.29264(13) 0.0273(4) Uani 1 1 d . . .
H3 H 0.3974 1.2623 0.2499 0.033 Uiso 1 1 calc R . .
C4 C 0.38074(17) 1.12574(14) 0.28022(12) 0.0227(4) Uani 1 1 d . . .
H4 H 0.3336 1.1006 0.2287 0.027 Uiso 1 1 calc R . .
C5 C 0.41285(15) 1.06749(13) 0.34463(11) 0.0175(4) Uani 1 1 d . . .
C6 C 0.38260(15) 0.96299(13) 0.33126(11) 0.0166(3) Uani 1 1 d . . .
C7 C 0.23153(16) 0.79772(13) 0.19219(11) 0.0179(4) Uani 1 1 d . . .
C8 C 0.22672(16) 0.69433(13) 0.16509(11) 0.0175(4) Uani 1 1 d . . .
C9 C 0.12584(17) 0.64359(14) 0.12220(11) 0.0219(4) Uani 1 1 d . . .
H9 H 0.0535 0.6738 0.1094 0.026 Uiso 1 1 calc R . .
C10 C 0.13368(17) 0.54788(14) 0.09868(12) 0.0235(4) Uani 1 1 d . . .
H10 H 0.0663 0.5117 0.0684 0.028 Uiso 1 1 calc R . .
C11 C 0.23888(17) 0.50480(14) 0.11895(11) 0.0208(4) Uani 1 1 d . . .
H11 H 0.2451 0.4391 0.1029 0.025 Uiso 1 1 calc R . .
C12 C 0.33592(16) 0.55980(12) 0.16359(10) 0.0160(3) Uani 1 1 d . . .
C13 C 0.45270(16) 0.52042(13) 0.19087(11) 0.0167(4) Uani 1 1 d . . .
C14 C 0.47239(17) 0.42311(13) 0.18104(11) 0.0200(4) Uani 1 1 d . . .
H14 H 0.4110 0.3793 0.1528 0.024 Uiso 1 1 calc R . .
C15 C 0.58232(18) 0.39082(13) 0.21280(12) 0.0223(4) Uani 1 1 d . . .
H15 H 0.5967 0.3242 0.2087 0.027 Uiso 1 1 calc R . .
C16 C 0.67152(17) 0.45669(13) 0.25071(12) 0.0201(4) Uani 1 1 d . . .
H16 H 0.7475 0.4362 0.2743 0.024 Uiso 1 1 calc R . .
C17 C 0.64682(16) 0.55380(13) 0.25325(11) 0.0163(3) Uani 1 1 d . . .
C18 C 0.74035(15) 0.62914(13) 0.28126(11) 0.0162(3) Uani 1 1 d . . .
C19 C 0.83303(16) 0.83295(13) 0.22176(11) 0.0177(4) Uani 1 1 d . . .
C20 C 0.92695(16) 0.90794(13) 0.25297(11) 0.0178(4) Uani 1 1 d . . .
C21 C 1.01060(17) 0.90012(14) 0.32624(12) 0.0224(4) Uani 1 1 d . . .
H21 H 1.0078 0.8474 0.3580 0.027 Uiso 1 1 calc R . .
C22 C 1.09767(18) 0.97029(15) 0.35197(12) 0.0255(4) Uani 1 1 d . . .
H22 H 1.1561 0.9664 0.4015 0.031 Uiso 1 1 calc R . .
C23 C 1.09849(18) 1.04655(14) 0.30436(13) 0.0253(4) Uani 1 1 d . . .
H23 H 1.1575 1.0958 0.3205 0.030 Uiso 1 1 calc R . .
C24 C 1.01191(18) 1.04923(14) 0.23336(13) 0.0244(4) Uani 1 1 d . . .
H24 H 1.0124 1.1020 0.2012 0.029 Uiso 1 1 calc R . .
N1 N 0.47730(14) 1.09971(11) 0.41903(10) 0.0211(3) Uani 1 1 d . . .
N2 N 0.41335(14) 0.90895(11) 0.39501(9) 0.0201(3) Uani 1 1 d . . .
H2A H 0.3986 0.8465 0.3882 0.024 Uiso 1 1 calc R . .
H2B H 0.4482 0.9360 0.4437 0.024 Uiso 1 1 calc R . .
N3 N 0.33099(13) 0.93141(11) 0.25706(9) 0.0182(3) Uani 1 1 d . . .
N4 N 0.32579(13) 0.83056(11) 0.24547(9) 0.0177(3) Uani 1 1 d . . .
N5 N 0.14057(14) 0.85121(12) 0.16177(10) 0.0242(4) Uani 1 1 d . . .
H5A H 0.1424 0.9126 0.1778 0.029 Uiso 1 1 calc R . .
H5B H 0.0790 0.8249 0.1258 0.029 Uiso 1 1 calc R . .
N6 N 0.32971(13) 0.65290(11) 0.18494(9) 0.0154(3) Uani 1 1 d . . .
N7 N 0.53932(13) 0.58520(10) 0.22615(9) 0.0151(3) Uani 1 1 d . . .
N8 N 0.83128(14) 0.61251(12) 0.34364(10) 0.0219(3) Uani 1 1 d . . .
H8A H 0.8903 0.6543 0.3590 0.026 Uiso 1 1 calc R . .
H8B H 0.8319 0.5598 0.3692 0.026 Uiso 1 1 calc R . .
N9 N 0.72890(13) 0.70377(11) 0.23882(9) 0.0172(3) Uani 1 1 d . . .
N10 N 0.82184(13) 0.77016(11) 0.27167(9) 0.0184(3) Uani 1 1 d . . .
N11 N 0.76625(15) 0.83785(12) 0.14534(10) 0.0250(4) Uani 1 1 d . . .
H11A H 0.7086 0.7957 0.1251 0.030 Uiso 1 1 calc R . .
H11B H 0.7802 0.8832 0.1156 0.030 Uiso 1 1 calc R . .
N12 N 0.92684(14) 0.98172(11) 0.20684(10) 0.0210(3) Uani 1 1 d . . .
C31 C 0.24981(17) 0.47191(15) -0.08986(12) 0.0244(4) Uani 1 1 d . . .
H31 H 0.2615 0.4049 -0.0944 0.029 Uiso 1 1 calc R . .
C32 C 0.14429(18) 0.50526(16) -0.13169(12) 0.0279(5) Uani 1 1 d . . .
H32 H 0.0853 0.4623 -0.1646 0.033 Uiso 1 1 calc R . .
C33 C 0.12681(19) 0.60238(17) -0.12453(13) 0.0305(5) Uani 1 1 d . . .
H33 H 0.0553 0.6275 -0.1527 0.037 Uiso 1 1 calc R . .
C34 C 0.21422(18) 0.66292(15) -0.07598(12) 0.0262(4) Uani 1 1 d . . .
H34 H 0.2041 0.7301 -0.0701 0.031 Uiso 1 1 calc R . .
C35 C 0.31707(16) 0.62309(13) -0.03602(11) 0.0183(4) Uani 1 1 d . . .
C36 C 0.40933(16) 0.68245(13) 0.02419(11) 0.0170(4) Uani 1 1 d . . .
C37 C 0.47850(16) 0.89945(13) 0.12177(11) 0.0187(4) Uani 1 1 d . . .
C38 C 0.55995(16) 0.94401(13) 0.19743(11) 0.0183(4) Uani 1 1 d . . .
C39 C 0.61019(18) 1.03567(14) 0.20439(13) 0.0238(4) Uani 1 1 d . . .
H39 H 0.5922 1.0752 0.1600 0.029 Uiso 1 1 calc R . .
C40 C 0.68707(18) 1.06797(14) 0.27759(13) 0.0269(4) Uani 1 1 d . . .
H40 H 0.7216 1.1308 0.2844 0.032 Uiso 1 1 calc R . .
C41 C 0.71343(18) 1.00882(14) 0.34066(13) 0.0248(4) Uani 1 1 d . . .
H41 H 0.7665 1.0299 0.3912 0.030 Uiso 1 1 calc R . .
C42 C 0.66070(16) 0.91754(13) 0.32876(11) 0.0183(4) Uani 1 1 d . . .
C43 C 0.68390(16) 0.84728(13) 0.39122(11) 0.0182(4) Uani 1 1 d . . .
C44 C 0.77740(17) 0.85778(15) 0.46036(12) 0.0233(4) Uani 1 1 d . . .
H44 H 0.8294 0.9120 0.4694 0.028 Uiso 1 1 calc R . .
C45 C 0.79360(17) 0.78834(15) 0.51552(12) 0.0254(4) Uani 1 1 d . . .
H45 H 0.8577 0.7937 0.5626 0.030 Uiso 1 1 calc R . .
C46 C 0.71596(17) 0.71108(15) 0.50165(11) 0.0225(4) Uani 1 1 d . . .
H46 H 0.7242 0.6635 0.5397 0.027 Uiso 1 1 calc R . .
C47 C 0.62538(16) 0.70433(13) 0.43090(11) 0.0175(4) Uani 1 1 d . . .
C48 C 0.53811(16) 0.62403(13) 0.41210(11) 0.0174(4) Uani 1 1 d . . .
C49 C 0.25777(16) 0.56814(13) 0.35350(11) 0.0182(4) Uani 1 1 d . . .
C50 C 0.18124(16) 0.47983(13) 0.33582(11) 0.0188(4) Uani 1 1 d . . .
C51 C 0.20450(17) 0.40028(14) 0.29003(11) 0.0213(4) Uani 1 1 d . . .
H51 H 0.2689 0.4016 0.2676 0.026 Uiso 1 1 calc R . .
C52 C 0.13221(18) 0.31910(14) 0.27767(12) 0.0245(4) Uani 1 1 d . . .
H52 H 0.1458 0.2639 0.2464 0.029 Uiso 1 1 calc R . .
C53 C 0.04004(18) 0.31971(15) 0.31158(12) 0.0257(4) Uani 1 1 d . . .
H53 H -0.0108 0.2649 0.3043 0.031 Uiso 1 1 calc R . .
C54 C 0.02326(18) 0.40162(15) 0.35627(13) 0.0268(4) Uani 1 1 d . . .
H54 H -0.0403 0.4016 0.3795 0.032 Uiso 1 1 calc R . .
N31 N 0.33624(14) 0.52891(11) -0.04336(9) 0.0198(3) Uani 1 1 d . . .
N32 N 0.51351(14) 0.64345(11) 0.05102(10) 0.0208(3) Uani 1 1 d . . .
H32A H 0.5692 0.6755 0.0883 0.025 Uiso 1 1 calc R . .
H32B H 0.5258 0.5860 0.0313 0.025 Uiso 1 1 calc R . .
N33 N 0.38183(14) 0.76658(11) 0.04915(9) 0.0187(3) Uani 1 1 d . . .
N34 N 0.46743(13) 0.80589(11) 0.11794(9) 0.0172(3) Uani 1 1 d . . .
N35 N 0.42684(16) 0.95517(12) 0.06391(10) 0.0260(4) Uani 1 1 d . . .
H35A H 0.3804 0.9294 0.0181 0.031 Uiso 1 1 calc R . .
H35B H 0.4390 1.0179 0.0714 0.031 Uiso 1 1 calc R . .
N36 N 0.58432(13) 0.88683(11) 0.25884(9) 0.0165(3) Uani 1 1 d . . .
N37 N 0.61036(13) 0.77013(11) 0.37588(9) 0.0164(3) Uani 1 1 d . . .
N38 N 0.57181(15) 0.53861(12) 0.44110(10) 0.0239(4) Uani 1 1 d . . .
H38A H 0.5212 0.4901 0.4331 0.029 Uiso 1 1 calc R . .
H38B H 0.6444 0.5314 0.4680 0.029 Uiso 1 1 calc R . .
N39 N 0.43317(13) 0.64194(11) 0.37162(9) 0.0180(3) Uani 1 1 d . . .
N40 N 0.36432(14) 0.55638(11) 0.35371(9) 0.0186(3) Uani 1 1 d . . .
N41 N 0.20943(15) 0.65074(12) 0.36914(11) 0.0281(4) Uani 1 1 d . . .
H41A H 0.2517 0.7046 0.3811 0.034 Uiso 1 1 calc R . .
H41B H 0.1354 0.6511 0.3674 0.034 Uiso 1 1 calc R . .
N42 N 0.09129(14) 0.48082(12) 0.36863(10) 0.0240(4) Uani 1 1 d . . .
O61 O 0.95545(12) 0.28798(10) 0.52475(9) 0.0274(3) Uani 1 1 d . . .
O62 O 0.80452(14) 0.27663(11) 0.40396(9) 0.0339(4) Uani 1 1 d . . .
O63 O 0.93465(14) 0.15243(12) 0.43119(11) 0.0392(4) Uani 1 1 d . . .
O64 O 0.80021(14) 0.17609(11) 0.50749(10) 0.0322(3) Uani 1 1 d . . .
Cl61 Cl 0.87425(4) 0.22255(3) 0.46721(3) 0.02196(11) Uani 1 1 d . . .
O71 O 0.08370(14) 0.17713(13) -0.02643(10) 0.0384(4) Uani 1 1 d . . .
O72 O 0.24919(15) 0.27237(13) 0.03842(13) 0.0493(5) Uani 1 1 d . . .
O73 O 0.07082(17) 0.30996(15) 0.06031(14) 0.0577(6) Uani 1 1 d . . .
O74 O 0.1660(2) 0.17275(17) 0.11266(12) 0.0631(6) Uani 1 1 d . . .
Cl71 Cl 0.14037(5) 0.23209(4) 0.04690(3) 0.03102(13) Uani 1 1 d . . .
O81 O 0.80627(13) 0.47171(10) 0.45999(9) 0.0253(3) Uani 1 1 d D . .
H81A H 0.848(2) 0.4780(17) 0.5079(11) 0.038 Uiso 1 1 d D . .
H81B H 0.801(2) 0.4139(12) 0.4458(14) 0.038 Uiso 1 1 d D . .
O82 O 0.45655(17) 0.17278(13) 0.07442(12) 0.0430(4) Uani 1 1 d D . .
H82A H 0.3888(17) 0.196(2) 0.0600(19) 0.064 Uiso 1 1 d D . .
H82B H 0.491(2) 0.196(2) 0.0412(17) 0.064 Uiso 1 1 d D . .
C91 C 0.8551(3) 0.0719(2) 0.02582(18) 0.0507(7) Uani 1 1 d . . .
H91A H 0.8229 0.1089 -0.0212 0.076 Uiso 1 1 calc R . .
H91B H 0.8663 0.0058 0.0070 0.076 Uiso 1 1 calc R . .
H91C H 0.9297 0.1015 0.0575 0.076 Uiso 1 1 calc R . .
O91 O 0.77820(15) 0.07135(14) 0.07478(11) 0.0422(4) Uani 1 1 d . . .
H91 H 0.8086 0.0444 0.1174 0.063 Uiso 1 1 calc R . .
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'
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
N36 Mn1 N6 147.72(6) . .
N36 Mn1 N37 70.58(6) . .
N6 Mn1 N37 136.44(6) . .
N36 Mn1 N4 86.65(6) . .
N6 Mn1 N4 70.27(6) . .
N37 Mn1 N4 105.99(5) . .
N36 Mn1 N7 133.99(6) . .
N6 Mn1 N7 70.03(5) . .
N37 Mn1 N7 95.51(5) . .
N4 Mn1 N7 138.92(5) . .
N36 Mn1 N34 68.99(5) . .
N6 Mn1 N34 85.69(5) . .
N37 Mn1 N34 137.80(6) . .
N4 Mn1 N34 83.29(5) . .
N7 Mn1 N34 103.82(5) . .
N1 C1 C2 123.73(19) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C3 C2 C1 118.47(19) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C4 C3 C2 119.05(19) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C3 C4 C5 118.60(19) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
N1 C5 C4 123.14(17) . .
N1 C5 C6 116.83(16) . .
C4 C5 C6 119.90(17) . .
N3 C6 N2 125.53(17) . .
N3 C6 C5 116.01(16) . .
N2 C6 C5 118.42(16) . .
N4 C7 N5 124.09(17) . .
N4 C7 C8 116.57(16) . .
N5 C7 C8 119.34(16) . .
N6 C8 C9 122.08(17) . .
N6 C8 C7 114.08(16) . .
C9 C8 C7 123.84(17) . .
C10 C9 C8 118.08(18) . .
C10 C9 H9 121.0 . .
C8 C9 H9 121.0 . .
C11 C10 C9 120.20(18) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 118.44(18) . .
C10 C11 H11 120.8 . .
C12 C11 H11 120.8 . .
N6 C12 C11 121.79(17) . .
N6 C12 C13 115.05(15) . .
C11 C12 C13 123.16(16) . .
N7 C13 C14 121.87(17) . .
N7 C13 C12 115.63(15) . .
C14 C13 C12 122.50(16) . .
C15 C14 C13 119.20(17) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C14 C15 C16 119.25(17) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
C15 C16 C17 118.25(18) . .
C15 C16 H16 120.9 . .
C17 C16 H16 120.9 . .
N7 C17 C16 122.71(17) . .
N7 C17 C18 115.90(15) . .
C16 C17 C18 121.27(17) . .
N9 C18 N8 125.95(17) . .
N9 C18 C17 115.57(16) . .
N8 C18 C17 118.34(16) . .
N10 C19 N11 126.17(17) . .
N10 C19 C20 116.62(16) . .
N11 C19 C20 117.20(17) . .
N12 C20 C21 122.53(17) . .
N12 C20 C19 116.66(16) . .
C21 C20 C19 120.81(17) . .
C22 C21 C20 118.85(18) . .
C22 C21 H21 120.6 . .
C20 C21 H21 120.6 . .
C21 C22 C23 118.95(19) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
C24 C23 C22 118.42(19) . .
C24 C23 H23 120.8 . .
C22 C23 H23 120.8 . .
N12 C24 C23 123.75(19) . .
N12 C24 H24 118.1 . .
C23 C24 H24 118.1 . .
C1 N1 C5 116.97(17) . .
C6 N2 H2A 120.0 . .
C6 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
C6 N3 N4 113.01(15) . .
C7 N4 N3 112.48(15) . .
C7 N4 Mn1 115.08(12) . .
N3 N4 Mn1 121.56(11) . .
C7 N5 H5A 120.0 . .
C7 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
C12 N6 C8 119.36(15) . .
C12 N6 Mn1 121.48(12) . .
C8 N6 Mn1 119.03(12) . .
C17 N7 C13 118.47(15) . .
C17 N7 Mn1 123.85(12) . .
C13 N7 Mn1 117.47(12) . .
C18 N8 H8A 120.0 . .
C18 N8 H8B 120.0 . .
H8A N8 H8B 120.0 . .
C18 N9 N10 110.23(15) . .
C19 N10 N9 113.30(15) . .
C19 N11 H11A 120.0 . .
C19 N11 H11B 120.0 . .
H11A N11 H11B 120.0 . .
C24 N12 C20 117.50(17) . .
N31 C31 C32 123.48(19) . .
N31 C31 H31 118.3 . .
C32 C31 H31 118.3 . .
C33 C32 C31 118.36(19) . .
C33 C32 H32 120.8 . .
C31 C32 H32 120.8 . .
C32 C33 C34 119.4(2) . .
C32 C33 H33 120.3 . .
C34 C33 H33 120.3 . .
C33 C34 C35 118.28(19) . .
C33 C34 H34 120.9 . .
C35 C34 H34 120.9 . .
N31 C35 C34 123.09(18) . .
N31 C35 C36 115.82(16) . .
C34 C35 C36 120.86(17) . .
N33 C36 N32 125.08(17) . .
N33 C36 C35 117.33(16) . .
N32 C36 C35 117.54(16) . .
N34 C37 N35 125.75(18) . .
N34 C37 C38 115.05(16) . .
N35 C37 C38 119.16(16) . .
N36 C38 C39 122.03(17) . .
N36 C38 C37 114.03(16) . .
C39 C38 C37 123.92(17) . .
C40 C39 C38 118.33(19) . .
C40 C39 H39 120.8 . .
C38 C39 H39 120.8 . .
C41 C40 C39 119.80(18) . .
C41 C40 H40 120.1 . .
C39 C40 H40 120.1 . .
C40 C41 C42 118.55(18) . .
C40 C41 H41 120.7 . .
C42 C41 H41 120.7 . .
N36 C42 C41 121.89(18) . .
N36 C42 C43 114.71(16) . .
C41 C42 C43 123.40(17) . .
N37 C43 C44 121.73(18) . .
N37 C43 C42 115.52(16) . .
C44 C43 C42 122.72(17) . .
C45 C44 C43 119.12(18) . .
C45 C44 H44 120.4 . .
C43 C44 H44 120.4 . .
C46 C45 C44 119.35(18) . .
C46 C45 H45 120.3 . .
C44 C45 H45 120.3 . .
C45 C46 C47 118.58(18) . .
C45 C46 H46 120.7 . .
C47 C46 H46 120.7 . .
N37 C47 C46 122.60(18) . .
N37 C47 C48 115.66(16) . .
C46 C47 C48 121.74(17) . .
N39 C48 N38 124.74(18) . .
N39 C48 C47 117.51(16) . .
N38 C48 C47 117.69(16) . .
N40 C49 N41 127.11(18) . .
N40 C49 C50 116.11(16) . .
N41 C49 C50 116.77(17) . .
N42 C50 C51 122.44(18) . .
N42 C50 C49 116.09(17) . .
C51 C50 C49 121.44(17) . .
C52 C51 C50 118.84(19) . .
C52 C51 H51 120.6 . .
C50 C51 H51 120.6 . .
C53 C52 C51 118.87(19) . .
C53 C52 H52 120.6 . .
C51 C52 H52 120.6 . .
C52 C53 C54 118.56(19) . .
C52 C53 H53 120.7 . .
C54 C53 H53 120.7 . .
N42 C54 C53 123.66(19) . .
N42 C54 H54 118.2 . .
C53 C54 H54 118.2 . .
C31 N31 C35 117.36(17) . .
C36 N32 H32A 120.0 . .
C36 N32 H32B 120.0 . .
H32A N32 H32B 120.0 . .
C36 N33 N34 111.34(15) . .
C37 N34 N33 113.65(15) . .
C37 N34 Mn1 113.36(12) . .
N33 N34 Mn1 120.61(11) . .
C37 N35 H35A 120.0 . .
C37 N35 H35B 120.0 . .
H35A N35 H35B 120.0 . .
C42 N36 C38 119.38(16) . .
C42 N36 Mn1 120.63(12) . .
C38 N36 Mn1 119.89(12) . .
C47 N37 C43 118.54(16) . .
C47 N37 Mn1 123.08(12) . .
C43 N37 Mn1 117.24(12) . .
C48 N38 H38A 120.0 . .
C48 N38 H38B 120.0 . .
H38A N38 H38B 120.0 . .
C48 N39 N40 109.82(15) . .
C49 N40 N39 113.79(15) . .
C49 N41 H41A 120.0 . .
C49 N41 H41B 120.0 . .
H41A N41 H41B 120.0 . .
C54 N42 C50 117.63(18) . .
O63 Cl61 O64 110.02(10) . .
O63 Cl61 O61 110.31(9) . .
O64 Cl61 O61 109.74(9) . .
O63 Cl61 O62 108.93(11) . .
O64 Cl61 O62 109.12(10) . .
O61 Cl61 O62 108.68(9) . .
O74 Cl71 O71 110.20(13) . .
O74 Cl71 O73 112.01(14) . .
O71 Cl71 O73 109.85(12) . .
O74 Cl71 O72 108.28(14) . .
O71 Cl71 O72 108.54(11) . .
O73 Cl71 O72 107.86(12) . .
H81A O81 H81B 107(2) . .
H82A O82 H82B 103(2) . .
O91 C91 H91A 109.5 . .
O91 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
O91 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C91 O91 H91 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N36 2.2426(15) .
Mn1 N6 2.2482(15) .
Mn1 N37 2.3020(15) .
Mn1 N4 2.3176(16) .
Mn1 N7 2.3385(15) .
Mn1 N34 2.3626(15) .
C1 N1 1.336(3) .
C1 C2 1.382(3) .
C1 H1 0.9500 .
C2 C3 1.381(3) .
C2 H2 0.9500 .
C3 C4 1.377(3) .
C3 H3 0.9500 .
C4 C5 1.390(3) .
C4 H4 0.9500 .
C5 N1 1.342(2) .
C5 C6 1.485(2) .
C6 N3 1.297(2) .
C6 N2 1.343(2) .
C7 N4 1.300(2) .
C7 N5 1.340(2) .
C7 C8 1.481(3) .
C8 N6 1.343(2) .
C8 C9 1.388(3) .
C9 C10 1.381(3) .
C9 H9 0.9500 .
C10 C11 1.376(3) .
C10 H10 0.9500 .
C11 C12 1.393(3) .
C11 H11 0.9500 .
C12 N6 1.335(2) .
C12 C13 1.481(3) .
C13 N7 1.348(2) .
C13 C14 1.390(2) .
C14 C15 1.381(3) .
C14 H14 0.9500 .
C15 C16 1.387(3) .
C15 H15 0.9500 .
C16 C17 1.393(2) .
C16 H16 0.9500 .
C17 N7 1.340(2) .
C17 C18 1.482(2) .
C18 N9 1.299(2) .
C18 N8 1.342(2) .
C19 N10 1.295(2) .
C19 N11 1.345(2) .
C19 C20 1.487(3) .
C20 N12 1.340(2) .
C20 C21 1.392(3) .
C21 C22 1.380(3) .
C21 H21 0.9500 .
C22 C23 1.386(3) .
C22 H22 0.9500 .
C23 C24 1.373(3) .
C23 H23 0.9500 .
C24 N12 1.340(3) .
C24 H24 0.9500 .
N2 H2A 0.8800 .
N2 H2B 0.8800 .
N3 N4 1.407(2) .
N5 H5A 0.8800 .
N5 H5B 0.8800 .
N8 H8A 0.8800 .
N8 H8B 0.8800 .
N9 N10 1.405(2) .
N11 H11A 0.8800 .
N11 H11B 0.8800 .
C31 N31 1.335(2) .
C31 C32 1.382(3) .
C31 H31 0.9500 .
C32 C33 1.378(3) .
C32 H32 0.9500 .
C33 C34 1.382(3) .
C33 H33 0.9500 .
C34 C35 1.386(3) .
C34 H34 0.9500 .
C35 N31 1.342(2) .
C35 C36 1.487(2) .
C36 N33 1.301(2) .
C36 N32 1.348(2) .
C37 N34 1.306(2) .
C37 N35 1.328(2) .
C37 C38 1.486(3) .
C38 N36 1.336(2) .
C38 C39 1.389(3) .
C39 C40 1.382(3) .
C39 H39 0.9500 .
C40 C41 1.377(3) .
C40 H40 0.9500 .
C41 C42 1.391(3) .
C41 H41 0.9500 .
C42 N36 1.335(2) .
C42 C43 1.475(3) .
C43 N37 1.346(2) .
C43 C44 1.392(3) .
C44 C45 1.379(3) .
C44 H44 0.9500 .
C45 C46 1.378(3) .
C45 H45 0.9500 .
C46 C47 1.389(3) .
C46 H46 0.9500 .
C47 N37 1.341(2) .
C47 C48 1.478(3) .
C48 N39 1.301(2) .
C48 N38 1.350(2) .
C49 N40 1.290(2) .
C49 N41 1.343(2) .
C49 C50 1.488(3) .
C50 N42 1.343(2) .
C50 C51 1.391(3) .
C51 C52 1.384(3) .
C51 H51 0.9500 .
C52 C53 1.380(3) .
C52 H52 0.9500 .
C53 C54 1.380(3) .
C53 H53 0.9500 .
C54 N42 1.333(3) .
C54 H54 0.9500 .
N32 H32A 0.8800 .
N32 H32B 0.8800 .
N33 N34 1.408(2) .
N35 H35A 0.8800 .
N35 H35B 0.8800 .
N38 H38A 0.8800 .
N38 H38B 0.8800 .
N39 N40 1.408(2) .
N41 H41A 0.8800 .
N41 H41B 0.8800 .
O61 Cl61 1.4434(14) .
O62 Cl61 1.4455(16) .
O63 Cl61 1.4300(16) .
O64 Cl61 1.4334(16) .
O71 Cl71 1.4202(16) .
O72 Cl71 1.4589(19) .
O73 Cl71 1.4250(19) .
O74 Cl71 1.414(2) .
O81 H81A 0.835(16) .
O81 H81B 0.823(16) .
O82 H82A 0.860(17) .
O82 H82B 0.866(17) .
C91 O91 1.403(3) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
O91 H91 0.8400 .
