#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:48:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179491 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/88/4338885.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_4338885
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            'C67 H48 Cl Mn N10 O6'
_chemical_formula_weight         1179.54
_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                93.852(2)
_cell_angle_beta                 94.519(2)
_cell_angle_gamma                96.530(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9200(12)
_cell_length_b                   13.9061(12)
_cell_length_c                   16.0531(14)
_cell_measurement_temperature    100(2)
_cell_volume                     2848.1(4)
_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      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0819
_diffrn_reflns_av_sigmaI/netI    0.1431
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20614
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         9972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0887P)²+8.1444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2323
_reflns_number_gt                6407
_reflns_number_total             9972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0702163-file008.cif
_cod_data_source_block           kb531hrm
_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_original_sg_symbol_H-M      P-1
_cod_database_code               4338885
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
Mn1 Mn 0.5000 1.0000 0.0000 0.0091(3) Uani 1 2 d S
Mn2 Mn 0.0000 0.5000 0.5000 0.0093(3) Uani 1 2 d S
Cl3 Cl 0.16558(14) 0.61309(12) 0.99830(9) 0.0285(4) Uani 1 1 d .
N1 N 0.3607(4) 1.0520(3) -0.0038(3) 0.0129(11) Uani 1 1 d .
C2 C 0.2681(4) 1.0100(4) -0.0487(3) 0.0135(13) Uani 1 1 d .
C3 C 0.1874(5) 1.0677(5) -0.0331(4) 0.0210(15) Uani 1 1 d .
H3 H 0.1170 1.0553 -0.0567 0.025 Uiso 1 1 calc R
C4 C 0.2285(5) 1.1444(5) 0.0219(4) 0.0221(15) Uani 1 1 d .
H4 H 0.1925 1.1950 0.0438 0.027 Uiso 1 1 calc R
C5 C 0.3364(5) 1.1333(4) 0.0398(4) 0.0159(14) Uani 1 1 d .
C6 C 0.2546(4) 0.9236(4) -0.0989(3) 0.0112(13) Uani 1 1 d .
C7 C 0.1504(2) 0.8923(3) -0.1465(2) 0.0162(14) Uani 1 1 d G
C8 C 0.0840(3) 0.8158(3) -0.1214(2) 0.0214(15) Uani 1 1 d G
H8 H 0.1040 0.7841 -0.0731 0.026 Uiso 1 1 calc R
C9 C -0.0115(3) 0.7858(3) -0.1669(3) 0.0269(17) Uani 1 1 d G
H9 H -0.0569 0.7336 -0.1497 0.032 Uiso 1 1 calc R
C10 C -0.0408(2) 0.8323(3) -0.2375(2) 0.0247(16) Uani 1 1 d G
H10 H -0.1061 0.8118 -0.2686 0.030 Uiso 1 1 calc R
C11 C 0.0256(3) 0.9087(3) -0.2626(2) 0.0290(17) Uani 1 1 d G
H11 H 0.0056 0.9405 -0.3109 0.035 Uiso 1 1 calc R
C12 C 0.1211(3) 0.9387(3) -0.2171(2) 0.0226(15) Uani 1 1 d G
H12 H 0.1665 0.9910 -0.2343 0.027 Uiso 1 1 calc R
C13 C 0.4054(5) 1.1973(4) 0.0942(4) 0.0163(14) Uani 1 1 d .
C14 C 0.3633(5) 1.2779(5) 0.1425(4) 0.0233(15) Uani 1 1 d .
C15 C 0.3530(9) 1.3652(6) 0.1107(5) 0.067(3) Uani 1 1 d .
H15 H 0.3691 1.3747 0.0549 0.080 Uiso 1 1 calc R
C16 C 0.3191(8) 1.4403(7) 0.1589(6) 0.068(3) Uani 1 1 d .
H16 H 0.3137 1.5012 0.1364 0.082 Uiso 1 1 calc R
C17 C 0.2937(6) 1.4265(6) 0.2386(5) 0.040(2) Uani 1 1 d .
H17 H 0.2683 1.4771 0.2709 0.049 Uiso 1 1 calc R
C18 C 0.3049(6) 1.3406(6) 0.2715(5) 0.0369(19) Uani 1 1 d .
H18 H 0.2892 1.3317 0.3275 0.044 Uiso 1 1 calc R
C19 C 0.3392(5) 1.2656(5) 0.2237(5) 0.0317(18) Uani 1 1 d .
H19 H 0.3462 1.2053 0.2470 0.038 Uiso 1 1 calc R
C20 C 0.5113(5) 1.1881(4) 0.1089(4) 0.0140(13) Uani 1 1 d .
C21 C 0.5823(5) 1.2540(4) 0.1649(4) 0.0163(14) Uani 1 1 d .
H21 H 0.5660 1.3102 0.1957 0.020 Uiso 1 1 calc R
C22 C 0.6775(5) 1.2207(4) 0.1655(4) 0.0168(14) Uani 1 1 d .
H22 H 0.7400 1.2498 0.1968 0.020 Uiso 1 1 calc R
C23 C 0.6664(4) 1.1345(4) 0.1108(4) 0.0131(13) Uani 1 1 d .
N24 N 0.5635(3) 1.1166(3) 0.0748(3) 0.0093(10) Uani 1 1 d .
N25 N 0.4581(4) 0.9210(3) 0.1211(3) 0.0110(11) Uani 1 1 d .
C26 C 0.4991(5) 0.9583(4) 0.1976(4) 0.0152(14) Uani 1 1 d .
H26 H 0.5513 1.0127 0.2022 0.018 Uiso 1 1 calc R
C27 C 0.4671(5) 0.9196(5) 0.2701(4) 0.0191(14) Uani 1 1 d .
H27 H 0.4977 0.9473 0.3233 0.023 Uiso 1 1 calc R
C28 C 0.3908(5) 0.8408(4) 0.2649(4) 0.0144(13) Uani 1 1 d .
H28 H 0.3671 0.8146 0.3142 0.017 Uiso 1 1 calc R
C29 C 0.3497(4) 0.8011(4) 0.1864(4) 0.0124(13) Uani 1 1 d .
C30 C 0.3856(4) 0.8443(4) 0.1163(4) 0.0120(13) Uani 1 1 d .
H30 H 0.3567 0.8175 0.0624 0.014 Uiso 1 1 calc R
N31 N 0.2740(4) 0.7211(3) 0.1701(3) 0.0133(11) Uani 1 1 d .
H31 H 0.2597 0.6984 0.1175 0.016 Uiso 1 1 calc R
C32 C 0.2190(4) 0.6741(4) 0.2295(4) 0.0127(13) Uani 1 1 d .
O33 O 0.2409(3) 0.6890(3) 0.3053(3) 0.0222(11) Uani 1 1 d .
N34 N 0.1417(4) 0.6060(3) 0.1933(3) 0.0132(11) Uani 1 1 d .
H34 H 0.1376 0.5972 0.1383 0.016 Uiso 1 1 calc R
C35 C 0.0686(4) 0.5490(4) 0.2333(3) 0.0111(13) Uani 1 1 d .
C36 C 0.0694(5) 0.5472(4) 0.3198(4) 0.0137(13) Uani 1 1 d .
H36 H 0.1226 0.5871 0.3545 0.016 Uiso 1 1 calc R
N37 N -0.0033(4) 0.4902(3) 0.3558(3) 0.0152(11) Uani 1 1 d .
C38 C -0.0792(5) 0.4346(4) 0.3066(4) 0.0176(14) Uani 1 1 d .
H38 H -0.1304 0.3944 0.3319 0.021 Uiso 1 1 calc R
C39 C -0.0849(5) 0.4342(4) 0.2212(4) 0.0170(14) Uani 1 1 d .
H39 H -0.1404 0.3953 0.1880 0.020 Uiso 1 1 calc R
C40 C -0.0102(5) 0.4902(4) 0.1835(4) 0.0160(14) Uani 1 1 d .
H40 H -0.0123 0.4888 0.1242 0.019 Uiso 1 1 calc R
N41 N 0.0442(4) 0.6438(3) 0.5029(3) 0.0108(11) Uani 1 1 d .
C42 C 0.1452(4) 0.6901(4) 0.5108(4) 0.0137(13) Uani 1 1 d .
C44 C 0.0425(5) 0.8071(4) 0.4924(4) 0.0142(13) Uani 1 1 d .
H44 H 0.0175 0.8680 0.4858 0.017 Uiso 1 1 calc R
C45 C -0.0204(4) 0.7151(4) 0.4913(4) 0.0137(13) Uani 1 1 d .
C46 C -0.1294(4) 0.7000(4) 0.4796(4) 0.0121(13) Uani 1 1 d .
C47 C -0.1851(3) 0.7865(2) 0.4585(2) 0.0107(12) Uiso 1 1 d G
C48 C -0.1883(3) 0.8638(3) 0.51741(18) 0.0178(14) Uani 1 1 d G
H48 H -0.1597 0.8610 0.5734 0.021 Uiso 1 1 calc R
C49 C -0.2335(3) 0.9452(2) 0.4944(2) 0.0230(16) Uani 1 1 d G
H49 H -0.2357 0.9981 0.5346 0.028 Uiso 1 1 calc R
C50 C -0.2755(3) 0.9493(2) 0.4124(2) 0.0233(16) Uani 1 1 d G
H50 H -0.3063 1.0050 0.3967 0.028 Uiso 1 1 calc R
C51 C -0.2723(3) 0.8720(3) 0.35353(19) 0.0218(15) Uani 1 1 d G
H51 H -0.3010 0.8748 0.2975 0.026 Uiso 1 1 calc R
C52 C -0.2271(3) 0.7906(2) 0.3766(2) 0.0193(15) Uani 1 1 d G
H52 H -0.2249 0.7377 0.3363 0.023 Uiso 1 1 calc R
C53 C -0.1895(4) 0.6113(4) 0.4811(4) 0.0102(12) Uani 1 1 d .
C54 C -0.3023(5) 0.5974(4) 0.4760(4) 0.0164(14) Uani 1 1 d .
H54 H -0.3474 0.6467 0.4724 0.020 Uiso 1 1 calc R
C55 C -0.3316(5) 0.5011(4) 0.4772(4) 0.0173(14) Uani 1 1 d .
H55 H -0.4013 0.4700 0.4740 0.021 Uiso 1 1 calc R
C56 C -0.2383(4) 0.4541(4) 0.4843(4) 0.0113(13) Uani 1 1 d .
N57 N -0.1512(4) 0.5224(3) 0.4896(3) 0.0102(11) Uani 1 1 d .
C58 C -0.2361(4) 0.3545(4) 0.4819(4) 0.0121(13) Uani 1 1 d .
C59 C -0.3378(2) 0.2885(3) 0.4669(2) 0.0129(13) Uani 1 1 d G
C60 C -0.4071(3) 0.2778(3) 0.52855(19) 0.0163(14) Uani 1 1 d G
H60 H -0.3909 0.3125 0.5818 0.020 Uiso 1 1 calc R
C61 C -0.5001(3) 0.2161(3) 0.5122(2) 0.0231(15) Uani 1 1 d G
H61 H -0.5474 0.2088 0.5544 0.028 Uiso 1 1 calc R
C62 C -0.5238(2) 0.1653(3) 0.4342(3) 0.0279(17) Uani 1 1 d G
H62 H -0.5873 0.1232 0.4231 0.033 Uiso 1 1 calc R
C63 C -0.4545(3) 0.1761(3) 0.3726(2) 0.0240(16) Uani 1 1 d G
H63 H -0.4707 0.1413 0.3193 0.029 Uiso 1 1 calc R
C64 C -0.3615(3) 0.2377(3) 0.3889(2) 0.0224(15) Uani 1 1 d G
H64 H -0.3142 0.2451 0.3468 0.027 Uiso 1 1 calc R
O65 O 0.2364(4) 1.0273(4) 0.3113(3) 0.0484(15) Uani 1 1 d .
O66 O 0.2672(4) 1.0278(4) 0.1805(3) 0.0436(14) Uani 1 1 d .
N67 N 0.2174(5) 0.9955(5) 0.2365(4) 0.0382(16) Uani 1 1 d .
C68 C 0.1359(3) 0.9194(3) 0.2150(3) 0.0281(17) Uani 1 1 d G
C69 C 0.1025(4) 0.8922(3) 0.1315(3) 0.039(2) Uani 1 1 d G
H69 H 0.1342 0.9254 0.0884 0.046 Uiso 1 1 calc R
C70 C 0.0227(4) 0.8166(4) 0.1109(3) 0.041(2) Uani 1 1 d G
H70 H -0.0001 0.7980 0.0538 0.050 Uiso 1 1 calc R
C71 C -0.0237(3) 0.7681(3) 0.1739(4) 0.049(2) Uani 1 1 d G
H71 H -0.0782 0.7164 0.1598 0.059 Uiso 1 1 calc R
C72 C 0.0097(4) 0.7952(4) 0.2574(3) 0.046(2) Uani 1 1 d G
H72 H -0.0220 0.7620 0.3005 0.055 Uiso 1 1 calc R
C73 C 0.0895(4) 0.8708(4) 0.2780(2) 0.044(2) Uani 1 1 d G
H73 H 0.1124 0.8894 0.3351 0.053 Uiso 1 1 calc R
O74 O 0.4454(5) 0.5710(5) 0.6893(4) 0.0603(17) Uani 1 1 d .
O75 O 0.5181(5) 0.4408(5) 0.6511(4) 0.078(2) Uani 1 1 d .
N76 N 0.4620(6) 0.4850(6) 0.6953(5) 0.0516(19) Uani 1 1 d .
C77 C 0.4075(5) 0.4294(4) 0.7549(4) 0.053(2) Uani 1 1 d G
C78 C 0.4351(5) 0.3391(4) 0.7737(4) 0.064(3) Uani 1 1 d G
H78 H 0.4884 0.3121 0.7457 0.077 Uiso 1 1 calc R
C79 C 0.3847(6) 0.2882(4) 0.8336(5) 0.073(3) Uani 1 1 d G
H79 H 0.4035 0.2265 0.8464 0.088 Uiso 1 1 calc R
C80 C 0.3067(5) 0.3277(5) 0.8746(4) 0.086(4) Uani 1 1 d G
H80 H 0.2723 0.2929 0.9155 0.104 Uiso 1 1 calc R
C81 C 0.2792(5) 0.4180(5) 0.8558(5) 0.114(6) Uani 1 1 d G
H81 H 0.2259 0.4450 0.8838 0.137 Uiso 1 1 calc R
C82 C 0.3296(5) 0.4689(4) 0.7960(5) 0.074(3) Uani 1 1 d G
H82 H 0.3107 0.5306 0.7831 0.089 Uiso 1 1 calc R
O83 O 0.9073(5) 0.6270(5) 0.9966(4) 0.0653(18) Uani 1 1 d .
C43 C 0.1426(5) 0.7919(4) 0.5044(4) 0.0140(13) Uiso 1 1 d .
H43 H 0.2014 0.8401 0.5080 0.017 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
N24 Mn1 N24 179.999(1) 2_675 .
N24 Mn1 N1 90.12(18) 2_675 .
N24 Mn1 N1 89.88(18) . .
N24 Mn1 N1 89.88(18) 2_675 2_675
N24 Mn1 N1 90.12(18) . 2_675
N1 Mn1 N1 179.999(1) . 2_675
N24 Mn1 N25 88.64(17) 2_675 2_675
N24 Mn1 N25 91.36(17) . 2_675
N1 Mn1 N25 90.67(17) . 2_675
N1 Mn1 N25 89.33(17) 2_675 2_675
N24 Mn1 N25 91.36(17) 2_675 .
N24 Mn1 N25 88.64(17) . .
N1 Mn1 N25 89.33(17) . .
N1 Mn1 N25 90.67(17) 2_675 .
N25 Mn1 N25 179.997(1) 2_675 .
N57 Mn2 N57 180.000(1) . 2_566
N57 Mn2 N41 90.58(18) . .
N57 Mn2 N41 89.42(18) 2_566 .
N57 Mn2 N41 89.42(18) . 2_566
N57 Mn2 N41 90.58(18) 2_566 2_566
N41 Mn2 N41 179.998(1) . 2_566
N57 Mn2 N37 88.91(18) . .
N57 Mn2 N37 91.09(18) 2_566 .
N41 Mn2 N37 89.63(18) . .
N41 Mn2 N37 90.37(18) 2_566 .
N57 Mn2 N37 91.09(18) . 2_566
N57 Mn2 N37 88.91(18) 2_566 2_566
N41 Mn2 N37 90.37(18) . 2_566
N41 Mn2 N37 89.63(18) 2_566 2_566
N37 Mn2 N37 179.999(1) . 2_566
C5 N1 C2 106.0(5) . .
C5 N1 Mn1 127.2(4) . .
C2 N1 Mn1 126.8(4) . .
C6 C2 N1 126.1(5) . .
C6 C2 C3 124.5(5) . .
N1 C2 C3 109.4(5) . .
C4 C3 C2 108.0(5) . .
C4 C3 H3 126.0 . .
C2 C3 H3 126.0 . .
C3 C4 C5 106.3(5) . .
C3 C4 H4 126.8 . .
C5 C4 H4 126.8 . .
N1 C5 C13 125.9(5) . .
N1 C5 C4 110.3(5) . .
C13 C5 C4 123.8(5) . .
C2 C6 C23 123.8(5) . 2_675
C2 C6 C7 118.7(5) . .
C23 C6 C7 117.4(5) 2_675 .
C8 C7 C12 120.0 . .
C8 C7 C6 120.3(3) . .
C12 C7 C6 119.6(3) . .
C9 C8 C7 120.0 . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C12 C11 C10 120.0 . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C7 120.0 . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
C20 C13 C5 123.5(5) . .
C20 C13 C14 117.8(5) . .
C5 C13 C14 118.6(5) . .
C15 C14 C19 118.7(6) . .
C15 C14 C13 122.3(7) . .
C19 C14 C13 119.0(6) . .
C14 C15 C16 120.8(8) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C17 C16 C15 119.9(8) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C18 C17 C16 119.9(7) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 120.3(7) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C14 C19 C18 120.3(7) . .
C14 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
N24 C20 C13 126.8(5) . .
N24 C20 C21 109.8(5) . .
C13 C20 C21 123.4(5) . .
C22 C21 C20 107.1(5) . .
C22 C21 H21 126.5 . .
C20 C21 H21 126.5 . .
C21 C22 C23 107.6(5) . .
C21 C22 H22 126.2 . .
C23 C22 H22 126.2 . .
C6 C23 N24 126.3(5) 2_675 .
C6 C23 C22 124.5(5) 2_675 .
N24 C23 C22 109.1(5) . .
C20 N24 C23 106.3(5) . .
C20 N24 Mn1 126.5(4) . .
C23 N24 Mn1 126.7(4) . .
C30 N25 C26 117.9(5) . .
C30 N25 Mn1 121.0(4) . .
C26 N25 Mn1 120.7(4) . .
N25 C26 C27 121.9(5) . .
N25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C28 C27 C26 120.0(6) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 118.4(5) . .
C27 C28 H28 120.8 . .
C29 C28 H28 120.8 . .
C28 C29 N31 125.8(5) . .
C28 C29 C30 118.2(5) . .
N31 C29 C30 116.0(5) . .
N25 C30 C29 123.6(5) . .
N25 C30 H30 118.2 . .
C29 C30 H30 118.2 . .
C32 N31 C29 125.8(5) . .
C32 N31 H31 117.1 . .
C29 N31 H31 117.1 . .
O33 C32 N34 124.3(5) . .
O33 C32 N31 123.9(5) . .
N34 C32 N31 111.7(5) . .
C32 N34 C35 127.3(5) . .
C32 N34 H34 116.4 . .
C35 N34 H34 116.4 . .
N34 C35 C36 124.0(5) . .
N34 C35 C40 117.8(5) . .
C36 C35 C40 118.2(5) . .
N37 C36 C35 121.8(5) . .
N37 C36 H36 119.1 . .
C35 C36 H36 119.1 . .
C38 N37 C36 119.0(5) . .
C38 N37 Mn2 122.1(4) . .
C36 N37 Mn2 118.7(4) . .
N37 C38 C39 121.9(6) . .
N37 C38 H38 119.1 . .
C39 C38 H38 119.1 . .
C38 C39 C40 119.8(6) . .
C38 C39 H39 120.1 . .
C40 C39 H39 120.1 . .
C39 C40 C35 119.3(6) . .
C39 C40 H40 120.4 . .
C35 C40 H40 120.4 . .
C45 N41 C42 106.2(5) . .
C45 N41 Mn2 126.7(4) . .
C42 N41 Mn2 126.9(4) . .
N41 C42 C58 126.1(5) . 2_566
N41 C42 C43 109.2(5) . .
C58 C42 C43 124.5(5) 2_566 .
C43 C44 C45 107.8(5) . .
C43 C44 H44 126.1 . .
C45 C44 H44 126.1 . .
N41 C45 C46 125.5(5) . .
N41 C45 C44 109.1(5) . .
C46 C45 C44 125.5(5) . .
C53 C46 C45 125.0(5) . .
C53 C46 C47 117.8(5) . .
C45 C46 C47 117.1(5) . .
C48 C47 C52 120.0 . .
C48 C47 C46 121.4(3) . .
C52 C47 C46 118.4(3) . .
C49 C48 C47 120.0 . .
C49 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C50 C49 C48 120.0 . .
C50 C49 H49 120.0 . .
C48 C49 H49 120.0 . .
C49 C50 C51 120.0 . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C50 C51 C52 120.0 . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C51 C52 C47 120.0 . .
C51 C52 H52 120.0 . .
C47 C52 H52 120.0 . .
C46 C53 N57 125.7(5) . .
C46 C53 C54 124.7(5) . .
N57 C53 C54 109.6(5) . .
C55 C54 C53 107.0(5) . .
C55 C54 H54 126.5 . .
C53 C54 H54 126.5 . .
C54 C55 C56 107.7(5) . .
C54 C55 H55 126.2 . .
C56 C55 H55 126.2 . .
N57 C56 C58 125.0(5) . .
N57 C56 C55 110.1(5) . .
C58 C56 C55 124.9(5) . .
C56 N57 C53 105.5(5) . .
C56 N57 Mn2 128.1(4) . .
C53 N57 Mn2 126.3(4) . .
C56 C58 C42 124.3(5) . 2_566
C56 C58 C59 118.9(5) . .
C42 C58 C59 116.7(5) 2_566 .
C60 C59 C64 120.0 . .
C60 C59 C58 121.8(3) . .
C64 C59 C58 118.2(3) . .
C59 C60 C61 120.0 . .
C59 C60 H60 120.0 . .
C61 C60 H60 120.0 . .
C60 C61 C62 120.0 . .
C60 C61 H61 120.0 . .
C62 C61 H61 120.0 . .
C61 C62 C63 120.0 . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C64 C63 C62 120.0 . .
C64 C63 H63 120.0 . .
C62 C63 H63 120.0 . .
C63 C64 C59 120.0 . .
C63 C64 H64 120.0 . .
C59 C64 H64 120.0 . .
O66 N67 O65 122.4(7) . .
O66 N67 C68 118.5(6) . .
O65 N67 C68 119.1(6) . .
C69 C68 C73 120.0 . .
C69 C68 N67 120.4(4) . .
C73 C68 N67 119.6(4) . .
C68 C69 C70 120.0 . .
C68 C69 H69 120.0 . .
C70 C69 H69 120.0 . .
C69 C70 C71 120.0 . .
C69 C70 H70 120.0 . .
C71 C70 H70 120.0 . .
C72 C71 C70 120.0 . .
C72 C71 H71 120.0 . .
C70 C71 H71 120.0 . .
C71 C72 C73 120.0 . .
C71 C72 H72 120.0 . .
C73 C72 H72 120.0 . .
C72 C73 C68 120.0 . .
C72 C73 H73 120.0 . .
C68 C73 H73 120.0 . .
O75 N76 O74 125.2(9) . .
O75 N76 C77 116.3(8) . .
O74 N76 C77 118.4(7) . .
C78 C77 C82 120.0 . .
C78 C77 N76 120.7(5) . .
C82 C77 N76 119.2(5) . .
C79 C78 C77 120.0 . .
C79 C78 H78 120.0 . .
C77 C78 H78 120.0 . .
C78 C79 C80 120.0 . .
C78 C79 H79 120.0 . .
C80 C79 H79 120.0 . .
C81 C80 C79 120.0 . .
C81 C80 H80 120.0 . .
C79 C80 H80 120.0 . .
C80 C81 C82 120.0 . .
C80 C81 H81 120.0 . .
C82 C81 H81 120.0 . .
C81 C82 C77 120.0 . .
C81 C82 H82 120.0 . .
C77 C82 H82 120.0 . .
C44 C43 C42 107.7(5) . .
C44 C43 H43 126.2 . .
C42 C43 H43 126.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N24 2.006(4) 2_675
Mn1 N24 2.007(4) .
Mn1 N1 2.013(5) .
Mn1 N1 2.013(5) 2_675
Mn1 N25 2.365(5) 2_675
Mn1 N25 2.365(5) .
Mn2 N57 2.008(5) .
Mn2 N57 2.008(5) 2_566
Mn2 N41 2.012(4) .
Mn2 N41 2.012(4) 2_566
Mn2 N37 2.306(5) .
Mn2 N37 2.306(5) 2_566
N1 C5 1.370(7) .
N1 C2 1.393(7) .
C2 C6 1.388(8) .
C2 C3 1.413(8) .
C3 C4 1.368(9) .
C3 H3 0.9500 .
C4 C5 1.429(8) .
C4 H4 0.9500 .
C5 C13 1.393(8) .
C6 C23 1.389(8) 2_675
C6 C7 1.499(6) .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C8 H8 0.9500 .
C9 C10 1.3900 .
C9 H9 0.9500 .
C10 C11 1.3900 .
C10 H10 0.9500 .
C11 C12 1.3900 .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C20 1.392(8) .
C13 C14 1.498(8) .
C14 C15 1.364(10) .
C14 C19 1.381(10) .
C15 C16 1.388(11) .
C15 H15 0.9500 .
C16 C17 1.366(12) .
C16 H16 0.9500 .
C17 C18 1.356(10) .
C17 H17 0.9500 .
C18 C19 1.387(9) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 N24 1.371(7) .
C20 C21 1.434(8) .
C21 C22 1.361(8) .
C21 H21 0.9500 .
C22 C23 1.425(8) .
C22 H22 0.9500 .
C23 C6 1.389(8) 2_675
C23 N24 1.395(7) .
N25 C30 1.331(7) .
N25 C26 1.345(7) .
C26 C27 1.386(8) .
C26 H26 0.9500 .
C27 C28 1.382(8) .
C27 H27 0.9500 .
C28 C29 1.382(8) .
C28 H28 0.9500 .
C29 N31 1.391(7) .
C29 C30 1.397(8) .
C30 H30 0.9500 .
N31 C32 1.389(7) .
N31 H31 0.8800 .
C32 O33 1.226(7) .
C32 N34 1.360(7) .
N34 C35 1.388(7) .
N34 H34 0.8800 .
C35 C36 1.389(8) .
C35 C40 1.393(8) .
C36 N37 1.351(7) .
C36 H36 0.9500 .
N37 C38 1.344(7) .
C38 C39 1.366(8) .
C38 H38 0.9500 .
C39 C40 1.375(8) .
C39 H39 0.9500 .
C40 H40 0.9500 .
N41 C45 1.379(7) .
N41 C42 1.381(7) .
C42 C58 1.390(8) 2_566
C42 C43 1.431(8) .
C44 C43 1.334(8) .
C44 C45 1.434(8) .
C44 H44 0.9500 .
C45 C46 1.396(8) .
C46 C53 1.384(8) .
C46 C47 1.514(6) .
C47 C48 1.3900 .
C47 C52 1.3900 .
C48 C49 1.3900 .
C48 H48 0.9500 .
C49 C50 1.3900 .
C49 H49 0.9500 .
C50 C51 1.3900 .
C50 H50 0.9500 .
C51 C52 1.3900 .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 N57 1.395(7) .
C53 C54 1.443(8) .
C54 C55 1.352(8) .
C54 H54 0.9500 .
C55 C56 1.435(8) .
C55 H55 0.9500 .
C56 N57 1.380(7) .
C56 C58 1.388(8) .
C58 C42 1.390(8) 2_566
C58 C59 1.507(6) .
C59 C60 1.3900 .
C59 C64 1.3900 .
C60 C61 1.3900 .
C60 H60 0.9500 .
C61 C62 1.3900 .
C61 H61 0.9500 .
C62 C63 1.3900 .
C62 H62 0.9500 .
C63 C64 1.3900 .
C63 H63 0.9500 .
C64 H64 0.9500 .
O65 N67 1.247(8) .
O66 N67 1.226(7) .
N67 C68 1.410(7) .
C68 C69 1.3900 .
C68 C73 1.3900 .
C69 C70 1.3900 .
C69 H69 0.9500 .
C70 C71 1.3900 .
C70 H70 0.9500 .
C71 C72 1.3900 .
C71 H71 0.9500 .
C72 C73 1.3900 .
C72 H72 0.9500 .
C73 H73 0.9500 .
O74 N76 1.248(9) .
O75 N76 1.237(8) .
N76 C77 1.446(9) .
C77 C78 1.3900 .
C77 C82 1.3900 .
C78 C79 1.3900 .
C78 H78 0.9500 .
C79 C80 1.3900 .
C79 H79 0.9500 .
C80 C81 1.3900 .
C80 H80 0.9500 .
C81 C82 1.3900 .
C81 H81 0.9500 .
C82 H82 0.9500 .
C43 H43 0.9500 .
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 Cl3 0.88 2.35 3.191(5) 158.7 1_554
N34 H34 Cl3 0.88 2.32 3.176(5) 162.8 1_554
