#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:48:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179491 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/88/4338884.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_4338884
loop_
_publ_author_name
'Kumar, D. Krishna'
'Das, Amitava'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Metalloporphyrin-based inclusion materials: exploiting ligating
 topologies and hydrogen-bonding backbones in generating new
 supramolecular architectures.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7351
_journal_page_last               7361
_journal_paper_doi               10.1021/ic0702163
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C74 H53 Cl4 Mn N12 O2'
_chemical_formula_weight         1339.02
_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                92.632(2)
_cell_angle_beta                 110.355(2)
_cell_angle_gamma                105.793(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9146(17)
_cell_length_b                   15.739(2)
_cell_length_c                   17.626(2)
_cell_measurement_temperature    150(2)
_cell_volume                     3192.7(7)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.859
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.1175
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17942
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.8458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         13606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0931P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                8192
_reflns_number_total             13606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0702163-file009.cif
_cod_data_source_block           kb517jm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4338884
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 0.5000 0.5000 0.5000 0.0121(2) Uani 1 2 d S . .
N1 N 0.3896(3) 0.4068(2) 0.40242(18) 0.0132(7) Uani 1 1 d . . .
C2 C 0.3430(3) 0.4194(3) 0.3220(2) 0.0138(8) Uani 1 1 d . . .
C3 C 0.2713(3) 0.3349(3) 0.2718(2) 0.0157(9) Uani 1 1 d . . .
H3 H 0.2287 0.3255 0.2144 0.019 Uiso 1 1 calc R . .
C4 C 0.2750(3) 0.2717(3) 0.3201(2) 0.0174(9) Uani 1 1 d . . .
H4 H 0.2355 0.2095 0.3034 0.021 Uiso 1 1 calc R . .
C5 C 0.3499(3) 0.3155(3) 0.4018(2) 0.0139(8) Uani 1 1 d . . .
C6 C 0.3615(3) 0.5009(3) 0.2937(2) 0.0143(8) Uani 1 1 d . . .
C7 C 0.3046(3) 0.5048(3) 0.2042(2) 0.0148(8) Uani 1 1 d . . .
C8 C 0.3718(4) 0.5215(3) 0.1558(3) 0.0240(10) Uani 1 1 d . . .
H8 H 0.4512 0.5243 0.1783 0.029 Uiso 1 1 calc R . .
C9 C 0.3230(4) 0.5341(3) 0.0754(3) 0.0263(10) Uani 1 1 d . . .
H9 H 0.3691 0.5462 0.0430 0.032 Uiso 1 1 calc R . .
C10 C 0.2062(4) 0.5291(3) 0.0421(2) 0.0209(9) Uani 1 1 d . . .
H10 H 0.1719 0.5363 -0.0134 0.025 Uiso 1 1 calc R . .
C11 C 0.1408(4) 0.5136(3) 0.0902(3) 0.0274(11) Uani 1 1 d . . .
H11 H 0.0615 0.5113 0.0681 0.033 Uiso 1 1 calc R . .
C12 C 0.1901(4) 0.5014(3) 0.1707(3) 0.0244(10) Uani 1 1 d . . .
H12 H 0.1440 0.4905 0.2032 0.029 Uiso 1 1 calc R . .
C13 C 0.4301(3) 0.5817(3) 0.3441(2) 0.0136(8) Uani 1 1 d . . .
N14 N 0.4916(3) 0.5940(2) 0.42798(18) 0.0120(7) Uani 1 1 d . . .
C15 C 0.5444(3) 0.6853(2) 0.4516(2) 0.0142(8) Uani 1 1 d . . .
C16 C 0.5135(4) 0.7300(3) 0.3823(2) 0.0190(9) Uani 1 1 d . . .
H16 H 0.5368 0.7927 0.3826 0.023 Uiso 1 1 calc R . .
C17 C 0.4447(3) 0.6663(3) 0.3160(2) 0.0167(9) Uani 1 1 d . . .
H17 H 0.4123 0.6762 0.2611 0.020 Uiso 1 1 calc R . .
C18 C 0.6186(3) 0.7283(3) 0.5306(2) 0.0144(8) Uani 1 1 d . . .
C19 C 0.6710(4) 0.8277(3) 0.5404(2) 0.0157(9) Uani 1 1 d . . .
C20 C 0.7844(4) 0.8637(3) 0.5465(2) 0.0172(9) Uani 1 1 d . . .
H20 H 0.8319 0.8259 0.5516 0.021 Uiso 1 1 calc R . .
C21 C 0.8298(4) 0.9537(3) 0.5452(2) 0.0195(9) Uani 1 1 d . . .
H21 H 0.9079 0.9776 0.5496 0.023 Uiso 1 1 calc R . .
C22 C 0.7598(4) 1.0090(3) 0.5374(2) 0.0218(10) Uani 1 1 d . . .
H14 H 0.7893 1.0704 0.5342 0.026 Uiso 1 1 calc R . .
C23 C 0.6479(4) 0.9746(3) 0.5344(2) 0.0216(10) Uani 1 1 d . . .
H23 H 0.6017 1.0130 0.5316 0.026 Uiso 1 1 calc R . .
C24 C 0.6023(4) 0.8840(3) 0.5355(2) 0.0193(9) Uani 1 1 d . . .
H24 H 0.5250 0.8604 0.5330 0.023 Uiso 1 1 calc R . .
N25 N 0.6562(3) 0.4741(2) 0.46856(19) 0.0157(7) Uani 1 1 d . . .
C26 C 0.7334(4) 0.4433(3) 0.5228(3) 0.0196(9) Uani 1 1 d . . .
H26 H 0.7254 0.4327 0.5734 0.024 Uiso 1 1 calc R . .
C27 C 0.8252(4) 0.4262(3) 0.5075(3) 0.0221(10) Uani 1 1 d . . .
H27 H 0.8780 0.4035 0.5469 0.026 Uiso 1 1 calc R . .
C28 C 0.8388(4) 0.4423(3) 0.4355(3) 0.0209(9) Uani 1 1 d . . .
H28 H 0.9008 0.4306 0.4242 0.025 Uiso 1 1 calc R . .
C29 C 0.7602(3) 0.4763(3) 0.3787(2) 0.0146(8) Uani 1 1 d . . .
C30 C 0.6695(3) 0.4909(3) 0.3975(2) 0.0162(9) Uani 1 1 d . . .
H30 H 0.6153 0.5135 0.3591 0.019 Uiso 1 1 calc R . .
N31 N 0.7795(3) 0.4941(2) 0.3069(2) 0.0209(8) Uani 1 1 d . . .
H31 H 0.8320 0.4738 0.2979 0.025 Uiso 1 1 calc R . .
C32 C 0.7261(4) 0.5396(3) 0.2491(2) 0.0183(9) Uani 1 1 d . . .
O33 O 0.6458(2) 0.5655(2) 0.24990(16) 0.0225(7) Uani 1 1 d . . .
N34 N 0.7743(3) 0.5526(2) 0.1900(2) 0.0220(8) Uani 1 1 d . . .
H34 H 0.8345 0.5339 0.1961 0.026 Uiso 1 1 calc R . .
C35 C 0.7343(4) 0.5936(3) 0.1210(2) 0.0198(9) Uani 1 1 d . . .
C36 C 0.6177(4) 0.5845(3) 0.0809(3) 0.0244(10) Uani 1 1 d . . .
H36 H 0.5641 0.5495 0.1015 0.029 Uiso 1 1 calc R . .
N37 N 0.5762(3) 0.6215(3) 0.0155(2) 0.0277(9) Uani 1 1 d . . .
C38 C 0.6528(4) 0.6692(3) -0.0140(3) 0.0278(11) Uani 1 1 d . . .
H38 H 0.6248 0.6959 -0.0611 0.033 Uiso 1 1 calc R . .
C39 C 0.7707(4) 0.6812(3) 0.0211(3) 0.0317(11) Uani 1 1 d . . .
H39 H 0.8222 0.7156 -0.0016 0.038 Uiso 1 1 calc R . .
C40 C 0.8126(4) 0.6424(3) 0.0898(3) 0.0261(10) Uani 1 1 d . . .
H40 H 0.8931 0.6491 0.1148 0.031 Uiso 1 1 calc R . .
Mn1' Mn 0.0000 0.0000 0.0000 0.0117(2) Uani 1 2 d S . .
N1' N -0.0631(3) 0.0011(2) -0.12086(18) 0.0134(7) Uani 1 1 d . . .
C2' C -0.1787(3) -0.0274(3) -0.1733(2) 0.0158(9) Uani 1 1 d . . .
C3' C -0.1873(4) -0.0132(3) -0.2543(2) 0.0183(9) Uani 1 1 d . . .
H3' H -0.2568 -0.0277 -0.3016 0.022 Uiso 1 1 calc R . .
C4' C -0.0780(3) 0.0248(3) -0.2514(2) 0.0169(9) Uani 1 1 d . . .
H4' H -0.0571 0.0429 -0.2961 0.020 Uiso 1 1 calc R . .
C5' C 0.0009(3) 0.0327(2) -0.1683(2) 0.0144(8) Uani 1 1 d . . .
C6' C 0.1204(3) 0.0663(3) -0.1422(2) 0.0145(8) Uani 1 1 d . . .
C7' C 0.1719(4) 0.0921(3) -0.2049(2) 0.0169(9) Uani 1 1 d . . .
C8' C 0.1522(4) 0.0277(3) -0.2701(2) 0.0193(9) Uani 1 1 d . . .
H8' H 0.1095 -0.0326 -0.2726 0.023 Uiso 1 1 calc R . .
C9' C 0.1940(4) 0.0511(3) -0.3305(3) 0.0240(10) Uani 1 1 d . . .
H9' H 0.1789 0.0072 -0.3751 0.029 Uiso 1 1 calc R . .
C10' C 0.2583(4) 0.1388(3) -0.3265(3) 0.0266(10) Uani 1 1 d . . .
H10' H 0.2873 0.1548 -0.3682 0.032 Uiso 1 1 calc R . .
C11' C 0.2802(4) 0.2031(3) -0.2614(2) 0.0256(10) Uani 1 1 d . . .
H11' H 0.3246 0.2631 -0.2585 0.031 Uiso 1 1 calc R . .
C12' C 0.2375(4) 0.1799(3) -0.2015(2) 0.0225(10) Uani 1 1 d . . .
H12' H 0.2528 0.2241 -0.1571 0.027 Uiso 1 1 calc R . .
C13' C 0.1957(3) 0.0764(2) -0.0608(2) 0.0138(8) Uani 1 1 d . . .
N14' N 0.1634(3) 0.0570(2) 0.00488(18) 0.0138(7) Uani 1 1 d . . .
C15' C 0.2646(3) 0.0764(3) 0.0728(2) 0.0138(8) Uani 1 1 d . . .
C16' C 0.3621(4) 0.1089(3) 0.0483(2) 0.0183(9) Uani 1 1 d . . .
H16' H 0.4418 0.1277 0.0834 0.022 Uiso 1 1 calc R . .
C17' C 0.3201(4) 0.1079(3) -0.0322(2) 0.0183(9) Uani 1 1 d . . .
H17' H 0.3646 0.1250 -0.0652 0.022 Uiso 1 1 calc R . .
C18' C 0.2732(3) 0.0646(3) 0.1523(2) 0.0163(9) Uani 1 1 d . . .
C19' C 0.3929(4) 0.0926(3) 0.2194(2) 0.0212(10) Uani 1 1 d . . .
C20' C 0.4512(4) 0.1817(3) 0.2509(3) 0.0315(11) Uani 1 1 d . . .
H20' H 0.4176 0.2260 0.2282 0.038 Uiso 1 1 calc R . .
C21' C 0.5585(4) 0.2077(4) 0.3156(3) 0.0441(15) Uani 1 1 d . . .
H21' H 0.5968 0.2691 0.3376 0.053 Uiso 1 1 calc R . .
C22' C 0.6085(4) 0.1449(5) 0.3473(3) 0.0517(17) Uani 1 1 d . . .
H22' H 0.6824 0.1627 0.3907 0.062 Uiso 1 1 calc R . .
C23' C 0.5525(5) 0.0558(5) 0.3166(3) 0.0494(16) Uani 1 1 d . . .
H23' H 0.5870 0.0120 0.3395 0.059 Uiso 1 1 calc R . .
C24' C 0.4452(4) 0.0298(4) 0.2522(3) 0.0360(12) Uani 1 1 d . . .
H24' H 0.4074 -0.0317 0.2304 0.043 Uiso 1 1 calc R . .
N25' N -0.0265(3) 0.1413(2) 0.02294(19) 0.0161(7) Uani 1 1 d . . .
C26' C -0.0107(3) 0.1766(3) 0.0988(2) 0.0168(9) Uani 1 1 d . . .
H26' H 0.0168 0.1459 0.1430 0.020 Uiso 1 1 calc R . .
C27' C -0.0327(3) 0.2554(3) 0.1154(2) 0.0161(9) Uani 1 1 d . . .
C28' C -0.0698(4) 0.3000(3) 0.0510(3) 0.0254(10) Uani 1 1 d . . .
H28' H -0.0848 0.3547 0.0601 0.031 Uiso 1 1 calc R . .
C29' C -0.0854(4) 0.2653(3) -0.0269(3) 0.0297(11) Uani 1 1 d . . .
H29' H -0.1112 0.2955 -0.0719 0.036 Uiso 1 1 calc R . .
C30' C -0.0628(4) 0.1862(3) -0.0383(2) 0.0197(9) Uani 1 1 d . . .
H30' H -0.0735 0.1624 -0.0920 0.024 Uiso 1 1 calc R . .
N31' N -0.0169(3) 0.2931(2) 0.1940(2) 0.0194(8) Uani 1 1 d . . .
H31' H -0.0126 0.3499 0.2010 0.023 Uiso 1 1 calc R . .
C32' C -0.0076(3) 0.2500(3) 0.2603(2) 0.0171(9) Uani 1 1 d . . .
O33' O -0.0076(2) 0.17250(18) 0.26028(16) 0.0200(6) Uani 1 1 d . . .
N34' N 0.0031(3) 0.3038(2) 0.3275(2) 0.0207(8) Uani 1 1 d . . .
H34' H 0.0042 0.3595 0.3236 0.025 Uiso 1 1 calc R . .
C35' C 0.0125(4) 0.2729(3) 0.4031(3) 0.0195(9) Uani 1 1 d . . .
C36' C -0.0615(4) 0.1923(3) 0.4062(3) 0.0259(10) Uani 1 1 d . . .
H36' H -0.1203 0.1590 0.3563 0.031 Uiso 1 1 calc R . .
N37' N -0.0554(3) 0.1586(3) 0.4744(2) 0.0313(9) Uani 1 1 d . . .
C38' C 0.0273(4) 0.2069(3) 0.5442(3) 0.0312(11) Uani 1 1 d . . .
H38' H 0.0343 0.1832 0.5937 0.037 Uiso 1 1 calc R . .
C39' C 0.1024(5) 0.2889(3) 0.5478(3) 0.0331(12) Uani 1 1 d . . .
H39' H 0.1581 0.3221 0.5988 0.040 Uiso 1 1 calc R . .
C40' C 0.0956(4) 0.3224(3) 0.4759(3) 0.0273(11) Uani 1 1 d . . .
H40' H 0.1473 0.3786 0.4766 0.033 Uiso 1 1 calc R . .
C41A C 0.5837(7) 0.2143(6) -0.0916(5) 0.053(2) Uani 0.71 1 d P . .
C41B C 0.5938(16) 0.1203(16) -0.0814(14) 0.064(7) Uani 0.29 1 d P A 2
C42 C 0.6228(3) 0.2052(3) -0.00072(19) 0.062(2) Uani 1 1 d G A .
C43 C 0.6357(3) 0.2730(2) 0.05831(19) 0.066(2) Uani 1 1 d G . .
H43 H 0.6182 0.3259 0.0424 0.080 Uiso 1 1 calc R A .
C44 C 0.67399(19) 0.26343(19) 0.14058(18) 0.0598(19) Uani 1 1 d G A .
H44 H 0.6828 0.3098 0.1809 0.072 Uiso 1 1 calc R . .
C45 C 0.6995(3) 0.1860(2) 0.16383(19) 0.0486(15) Uani 1 1 d G . .
H45 H 0.7257 0.1795 0.2201 0.058 Uiso 1 1 calc R A .
C46 C 0.6867(3) 0.1181(2) 0.1048(2) 0.0638(19) Uani 1 1 d G A .
H46 H 0.7041 0.0652 0.1207 0.077 Uiso 1 1 calc R . .
C47 C 0.6483(2) 0.1277(2) 0.0225(2) 0.077(2) Uani 1 1 d G . .
C48 C 0.1752(4) 0.7320(3) 0.3060(3) 0.0334(12) Uani 1 1 d G . .
H48 H 0.1633 0.6666 0.2936 0.040 Uiso 1 1 calc R . .
Cl1 Cl 0.03847(12) 0.74779(9) 0.28065(9) 0.0481(4) Uani 1 1 d . . .
Cl2 Cl 0.24632(14) 0.78785(11) 0.24537(8) 0.0512(4) Uani 1 1 d . . .
Cl3 Cl 0.26029(12) 0.76778(8) 0.40981(7) 0.0397(3) Uani 1 1 d . . .
Cl4 Cl 0.00769(9) 0.49797(7) 0.27591(7) 0.0243(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N14 Mn1 N14 180.00(14) 2_666 .
N14 Mn1 N1 89.51(12) 2_666 2_666
N14 Mn1 N1 90.49(12) . 2_666
N14 Mn1 N1 90.49(12) 2_666 .
N14 Mn1 N1 89.51(12) . .
N1 Mn1 N1 179.998(2) 2_666 .
N14 Mn1 N25 90.70(12) 2_666 2_666
N14 Mn1 N25 89.30(12) . 2_666
N1 Mn1 N25 87.82(11) 2_666 2_666
N1 Mn1 N25 92.18(11) . 2_666
N14 Mn1 N25 89.30(12) 2_666 .
N14 Mn1 N25 90.70(12) . .
N1 Mn1 N25 92.18(12) 2_666 .
N1 Mn1 N25 87.82(11) . .
N25 Mn1 N25 179.998(1) 2_666 .
C2 N1 C5 105.6(3) . .
C2 N1 Mn1 127.6(3) . .
C5 N1 Mn1 126.7(3) . .
N1 C2 C6 125.6(3) . .
N1 C2 C3 109.5(3) . .
C6 C2 C3 124.9(3) . .
C4 C3 C2 108.0(3) . .
C4 C3 H3 126.0 . .
C2 C3 H3 126.0 . .
C3 C4 C5 107.1(3) . .
C3 C4 H4 126.4 . .
C5 C4 H4 126.4 . .
N1 C5 C18 125.5(3) . 2_666
N1 C5 C4 109.8(3) . .
C18 C5 C4 124.7(4) 2_666 .
C2 C6 C13 123.6(3) . .
C2 C6 C7 119.9(3) . .
C13 C6 C7 116.5(4) . .
C12 C7 C8 119.0(4) . .
C12 C7 C6 121.1(4) . .
C8 C7 C6 119.6(4) . .
C9 C8 C7 120.3(4) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C8 C9 C10 119.9(4) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 119.6(4) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C10 C11 C12 120.3(4) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C7 C12 C11 121.0(4) . .
C7 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
N14 C13 C6 126.5(4) . .
N14 C13 C17 109.7(3) . .
C6 C13 C17 123.8(4) . .
C15 N14 C13 105.7(3) . .
C15 N14 Mn1 127.1(2) . .
C13 N14 Mn1 127.2(3) . .
N14 C15 C18 125.8(3) . .
N14 C15 C16 109.8(3) . .
C18 C15 C16 124.3(4) . .
C17 C16 C15 107.4(4) . .
C17 C16 H16 126.3 . .
C15 C16 H16 126.3 . .
C16 C17 C13 107.3(3) . .
C16 C17 H17 126.4 . .
C13 C17 H17 126.4 . .
C15 C18 C5 124.3(4) . 2_666
C15 C18 C19 116.2(3) . .
C5 C18 C19 119.4(3) 2_666 .
C20 C19 C24 119.3(4) . .
C20 C19 C18 120.2(3) . .
C24 C19 C18 120.3(4) . .
C21 C20 C19 121.1(4) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C22 119.4(4) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C23 C22 C21 120.0(4) . .
C23 C22 H14 120.0 . .
C21 C22 H14 120.0 . .
C22 C23 C24 120.4(4) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C23 C24 C19 119.7(4) . .
C23 C24 H24 120.2 . .
C19 C24 H24 120.2 . .
C26 N25 C30 118.7(3) . .
C26 N25 Mn1 119.6(3) . .
C30 N25 Mn1 121.7(3) . .
N25 C26 C27 122.1(4) . .
N25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
C28 C27 C26 119.6(4) . .
C28 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
C27 C28 C29 119.1(4) . .
C27 C28 H28 120.5 . .
C29 C28 H28 120.5 . .
C30 C29 N31 124.7(4) . .
C30 C29 C28 118.3(4) . .
N31 C29 C28 117.0(3) . .
N25 C30 C29 122.2(4) . .
N25 C30 H30 118.9 . .
C29 C30 H30 118.9 . .
C32 N31 C29 127.4(3) . .
C32 N31 H31 116.3 . .
C29 N31 H31 116.3 . .
O33 C32 N31 123.7(4) . .
O33 C32 N34 124.2(4) . .
N31 C32 N34 112.1(3) . .
C32 N34 C35 125.0(3) . .
C32 N34 H34 117.5 . .
C35 N34 H34 117.5 . .
C40 C35 C36 118.2(4) . .
C40 C35 N34 119.5(4) . .
C36 C35 N34 122.2(4) . .
N37 C36 C35 124.2(4) . .
N37 C36 H36 117.9 . .
C35 C36 H36 117.9 . .
C36 N37 C38 117.1(4) . .
N37 C38 C39 123.0(4) . .
N37 C38 H38 118.5 . .
C39 C38 H38 118.5 . .
C38 C39 C40 119.0(4) . .
C38 C39 H39 120.5 . .
C40 C39 H39 120.5 . .
C35 C40 C39 118.4(4) . .
C35 C40 H40 120.8 . .
C39 C40 H40 120.8 . .
N1' Mn1' N1' 180.0 2 .
N1' Mn1' N14' 90.31(12) 2 2
N1' Mn1' N14' 89.69(12) . 2
N1' Mn1' N14' 89.69(12) 2 .
N1' Mn1' N14' 90.31(12) . .
N14' Mn1' N14' 180.0 2 .
N1' Mn1' N25' 89.67(11) 2 2
N1' Mn1' N25' 90.33(11) . 2
N14' Mn1' N25' 92.33(12) 2 2
N14' Mn1' N25' 87.67(12) . 2
N1' Mn1' N25' 90.33(11) 2 .
N1' Mn1' N25' 89.67(11) . .
N14' Mn1' N25' 87.67(12) 2 .
N14' Mn1' N25' 92.33(12) . .
N25' Mn1' N25' 180.0 2 .
C5' N1' C2' 106.5(3) . .
C5' N1' Mn1' 126.4(2) . .
C2' N1' Mn1' 127.1(3) . .
C18' C2' N1' 126.4(4) 2 .
C18' C2' C3' 123.9(4) 2 .
N1' C2' C3' 109.7(4) . .
C4' C3' C2' 107.3(4) . .
C4' C3' H3' 126.3 . .
C2' C3' H3' 126.3 . .
C3' C4' C5' 107.8(4) . .
C3' C4' H4' 126.1 . .
C5' C4' H4' 126.1 . .
C6' C5' N1' 126.9(3) . .
C6' C5' C4' 124.3(4) . .
N1' C5' C4' 108.7(3) . .
C5' C6' C13' 123.7(4) . .
C5' C6' C7' 118.1(3) . .
C13' C6' C7' 118.2(3) . .
C12' C7' C8' 118.6(4) . .
C12' C7' C6' 121.7(3) . .
C8' C7' C6' 119.7(4) . .
C9' C8' C7' 120.6(4) . .
C9' C8' H8' 119.7 . .
C7' C8' H8' 119.7 . .
C8' C9' C10' 120.1(4) . .
C8' C9' H9' 120.0 . .
C10' C9' H9' 120.0 . .
C9' C10' C11' 120.0(4) . .
C9' C10' H10' 120.0 . .
C11' C10' H10' 120.0 . .
C12' C11' C10' 119.9(4) . .
C12' C11' H11' 120.0 . .
C10' C11' H11' 120.0 . .
C11' C12' C7' 120.8(4) . .
C11' C12' H12' 119.6 . .
C7' C12' H12' 119.6 . .
N14' C13' C6' 126.0(4) . .
N14' C13' C17' 108.9(3) . .
C6' C13' C17' 125.1(4) . .
C15' N14' C13' 106.4(3) . .
C15' N14' Mn1' 126.9(2) . .
C13' N14' Mn1' 126.5(3) . .
N14' C15' C18' 126.1(4) . .
N14' C15' C16' 109.1(3) . .
C18' C15' C16' 124.8(4) . .
C17' C16' C15' 107.5(4) . .
C17' C16' H16' 126.3 . .
C15' C16' H16' 126.3 . .
C16' C17' C13' 108.1(4) . .
C16' C17' H17' 126.0 . .
C13' C17' H17' 126.0 . .
C2' C18' C15' 123.8(4) 2 .
C2' C18' C19' 118.1(3) 2 .
C15' C18' C19' 118.1(4) . .
C20' C19' C24' 118.3(4) . .
C20' C19' C18' 120.6(4) . .
C24' C19' C18' 121.1(4) . .
C19' C20' C21' 120.9(5) . .
C19' C20' H20' 119.6 . .
C21' C20' H20' 119.6 . .
C22' C21' C20' 119.9(5) . .
C22' C21' H21' 120.1 . .
C20' C21' H21' 120.1 . .
C21' C22' C23' 120.3(5) . .
C21' C22' H22' 119.9 . .
C23' C22' H22' 119.9 . .
C22' C23' C24' 119.8(5) . .
C22' C23' H23' 120.1 . .
C24' C23' H23' 120.1 . .
C19' C24' C23' 120.7(5) . .
C19' C24' H24' 119.6 . .
C23' C24' H24' 119.6 . .
C30' N25' C26' 117.7(3) . .
C30' N25' Mn1' 121.9(2) . .
C26' N25' Mn1' 120.3(3) . .
N25' C26' C27' 123.2(4) . .
N25' C26' H26' 118.4 . .
C27' C26' H26' 118.4 . .
C28' C27' C26' 117.7(4) . .
C28' C27' N31' 118.3(3) . .
C26' C27' N31' 124.0(4) . .
C27' C28' C29' 119.9(4) . .
C27' C28' H28' 120.1 . .
C29' C28' H28' 120.1 . .
C30' C29' C28' 118.9(4) . .
C30' C29' H29' 120.6 . .
C28' C29' H29' 120.6 . .
N25' C30' C29' 122.7(4) . .
N25' C30' H30' 118.6 . .
C29' C30' H30' 118.6 . .
C32' N31' C27' 126.1(3) . .
C32' N31' H31' 116.9 . .
C27' N31' H31' 116.9 . .
O33' C32' N31' 124.0(3) . .
O33' C32' N34' 123.5(4) . .
N31' C32' N34' 112.4(3) . .
C32' N34' C35' 122.4(3) . .
C32' N34' H34' 118.8 . .
C35' N34' H34' 118.8 . .
C40' C35' C36' 117.8(4) . .
C40' C35' N34' 121.1(4) . .
C36' C35' N34' 121.0(4) . .
N37' C36' C35' 124.0(4) . .
N37' C36' H36' 118.0 . .
C35' C36' H36' 118.0 . .
C36' N37' C38' 117.0(4) . .
N37' C38' C39' 123.3(4) . .
N37' C38' H38' 118.4 . .
C39' C38' H38' 118.4 . .
C38' C39' C40' 118.8(4) . .
C38' C39' H39' 120.6 . .
C40' C39' H39' 120.6 . .
C39' C40' C35' 119.0(4) . .
C39' C40' H40' 120.5 . .
C35' C40' H40' 120.5 . .
C42 C41A C41B 70.5(9) . .
C41A C41B C47 101.6(10) . .
C43 C42 C47 120.0 . .
C43 C42 C41A 121.4(4) . .
C47 C42 C41A 118.5(4) . .
C43 C42 C41B 174.6(8) . .
C47 C42 C41B 64.0(9) . .
C41A C42 C41B 54.9(9) . .
C42 C43 C44 120.0 . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C47 C46 C45 120.0 . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C46 C47 C42 120.0 . .
C46 C47 C41B 170.3(8) . .
C42 C47 C41B 68.9(8) . .
Cl3 C48 Cl1 111.78(18) . .
Cl3 C48 Cl2 110.6(3) . .
Cl1 C48 Cl2 109.9(2) . .
Cl3 C48 H48 108.2 . .
Cl1 C48 H48 108.2 . .
Cl2 C48 H48 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N14 1.994(3) 2_666
Mn1 N14 1.994(3) .
Mn1 N1 2.017(3) 2_666
Mn1 N1 2.017(3) .
Mn1 N25 2.397(3) 2_666
Mn1 N25 2.397(3) .
N1 C2 1.381(5) .
N1 C5 1.385(5) .
C2 C6 1.388(6) .
C2 C3 1.435(5) .
C3 C4 1.339(6) .
C3 H3 0.9500 .
C4 C5 1.435(5) .
C4 H4 0.9500 .
C5 C18 1.397(5) 2_666
C6 C13 1.389(5) .
C6 C7 1.504(5) .
C7 C12 1.373(6) .
C7 C8 1.400(5) .
C8 C9 1.385(6) .
C8 H8 0.9500 .
C9 C10 1.393(6) .
C9 H9 0.9500 .
C10 C11 1.378(6) .
C10 H10 0.9500 .
C11 C12 1.385(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 N14 1.388(5) .
C13 C17 1.429(5) .
N14 C15 1.385(5) .
C15 C18 1.396(5) .
C15 C16 1.427(5) .
C16 C17 1.359(5) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C5 1.397(5) 2_666
C18 C19 1.500(5) .
C19 C20 1.383(6) .
C19 C24 1.400(5) .
C20 C21 1.382(6) .
C20 H20 0.9500 .
C21 C22 1.395(6) .
C21 H21 0.9500 .
C22 C23 1.380(6) .
C22 H14 0.9500 .
C23 C24 1.391(6) .
C23 H23 0.9500 .
C24 H24 0.9500 .
N25 C26 1.337(5) .
N25 C30 1.350(5) .
C26 C27 1.392(6) .
C26 H26 0.9500 .
C27 C28 1.366(6) .
C27 H27 0.9500 .
C28 C29 1.400(6) .
C28 H28 0.9500 .
C29 C30 1.395(5) .
C29 N31 1.399(5) .
C30 H30 0.9500 .
N31 C32 1.368(5) .
N31 H31 0.8800 .
C32 O33 1.217(5) .
C32 N34 1.383(5) .
N34 C35 1.406(5) .
N34 H34 0.8800 .
C35 C40 1.385(6) .
C35 C36 1.385(6) .
C36 N37 1.326(5) .
C36 H36 0.9500 .
N37 C38 1.342(6) .
C38 C39 1.384(7) .
C38 H38 0.9500 .
C39 C40 1.388(6) .
C39 H39 0.9500 .
C40 H40 0.9500 .
Mn1' N1' 2.001(3) 2
Mn1' N1' 2.001(3) .
Mn1' N14' 2.025(3) 2
Mn1' N14' 2.025(3) .
Mn1' N25' 2.378(3) 2
Mn1' N25' 2.378(3) .
N1' C5' 1.386(5) .
N1' C2' 1.387(5) .
C2' C18' 1.383(6) 2
C2' C3' 1.426(5) .
C3' C4' 1.357(6) .
C3' H3' 0.9500 .
C4' C5' 1.440(5) .
C4' H4' 0.9500 .
C5' C6' 1.384(5) .
C6' C13' 1.398(5) .
C6' C7' 1.495(5) .
C7' C12' 1.396(6) .
C7' C8' 1.401(5) .
C8' C9' 1.374(6) .
C8' H8' 0.9500 .
C9' C10' 1.387(6) .
C9' H9' 0.9500 .
C10' C11' 1.390(6) .
C10' H10' 0.9500 .
C11' C12' 1.372(6) .
C11' H11' 0.9500 .
C12' H12' 0.9500 .
C13' N14' 1.381(5) .
C13' C17' 1.435(5) .
N14' C15' 1.377(5) .
C15' C18' 1.392(5) .
C15' C16' 1.442(5) .
C16' C17' 1.330(6) .
C16' H16' 0.9500 .
C17' H17' 0.9500 .
C18' C2' 1.383(6) 2
C18' C19' 1.514(5) .
C19' C20' 1.381(6) .
C19' C24' 1.381(6) .
C20' C21' 1.392(7) .
C20' H20' 0.9500 .
C21' C22' 1.361(8) .
C21' H21' 0.9500 .
C22' C23' 1.374(9) .
C22' H22' 0.9500 .
C23' C24' 1.390(7) .
C23' H23' 0.9500 .
C24' H24' 0.9500 .
N25' C30' 1.335(5) .
N25' C26' 1.348(5) .
C26' C27' 1.386(5) .
C26' H26' 0.9500 .
C27' C28' 1.374(6) .
C27' N31' 1.405(5) .
C28' C29' 1.380(6) .
C28' H28' 0.9500 .
C29' C30' 1.375(6) .
C29' H29' 0.9500 .
C30' H30' 0.9500 .
N31' C32' 1.365(5) .
N31' H31' 0.8800 .
C32' O33' 1.221(5) .
C32' N34' 1.366(5) .
N34' C35' 1.417(5) .
N34' H34' 0.8800 .
C35' C40' 1.378(6) .
C35' C36' 1.381(6) .
C36' N37' 1.323(6) .
C36' H36' 0.9500 .
N37' C38' 1.337(6) .
C38' C39' 1.371(7) .
C38' H38' 0.9500 .
C39' C40' 1.377(6) .
C39' H39' 0.9500 .
C40' H40' 0.9500 .
C41A C42 1.530(8) .
C41A C41B 1.53(3) .
C42 C43 1.3900 .
C42 C47 1.3900 .
C43 C44 1.3900 .
C43 H43 0.9500 .
C44 C45 1.3900 .
C44 H44 0.9500 .
C45 C46 1.3900 .
C45 H45 0.9500 .
C46 C47 1.3900 .
C46 H46 0.9500 .
C48 Cl3 1.744(5) .
C48 Cl1 1.755(4) .
C48 Cl2 1.757(5) .
C48 H48 1.0000 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N31 H31 Cl4 0.88 2.37 3.163(3) 150.8 1_655
N31' H31' Cl4 0.88 2.53 3.358(3) 157.7 1
N34 H34 Cl4 0.88 2.42 3.237(4) 153.9 1_655
N34' H34' Cl4 0.88 2.37 3.220(4) 163.6 1
C12 H12 Cl4 0.95 2.53 3.460(4) 164.6 1
C48 H48 Cl4 1.00 2.79 3.636(5) 143.0 1
