#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/95/1519582.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_1519582
loop_
_publ_author_name
'Matthews, Craig J.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C38H38Cl2MnN16O10
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1065
_journal_year                    2004
_chemical_formula_sum            'C38 H38 Cl2 Mn N16 O10'
_chemical_formula_weight         1004.68
_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                110.038(11)
_cell_angle_beta                 93.940(10)
_cell_angle_gamma                109.791(12)
_cell_formula_units_Z            2
_cell_length_a                   11.0194(6)
_cell_length_b                   13.230(2)
_cell_length_c                   16.983(4)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2140.3(7)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42052
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_correction_T_min  0.8138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            'Light Orange'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9802
_refine_ls_number_restraints     825
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0912P)²+4.2904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                7386
_reflns_number_total             9802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-1065.cif
_cod_data_source_block           04src1114
_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/1065)

More at:
http://ecrystals.chem.soton.ac.uk/1065/
;
_cod_original_cell_volume        2140.3(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519582
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
C1 C 0.7776(4) -0.2933(3) 0.2998(2) 0.0350(8) Uani 1 1 d U . .
H1 H 0.7202 -0.3078 0.2492 0.042 Uiso 1 1 calc R . .
C2 C 0.8522(4) -0.3595(3) 0.2941(3) 0.0422(9) Uani 1 1 d U . .
H2 H 0.8466 -0.4181 0.2408 0.051 Uiso 1 1 calc R . .
C3 C 0.9348(4) -0.3391(3) 0.3669(3) 0.0411(9) Uani 1 1 d U . .
H3 H 0.9866 -0.3841 0.3649 0.049 Uiso 1 1 calc R . .
C4 C 0.9417(3) -0.2525(3) 0.4431(3) 0.0334(8) Uani 1 1 d U . .
H4 H 0.9984 -0.2373 0.4941 0.040 Uiso 1 1 calc R . .
C5 C 0.8646(3) -0.1875(3) 0.4443(2) 0.0279(7) Uani 1 1 d U . .
C6 C 0.8713(3) -0.0906(3) 0.5240(2) 0.0246(6) Uani 1 1 d U . .
C7 C 0.9520(3) -0.0609(3) 0.6015(2) 0.0290(7) Uani 1 1 d U . .
H7 H 1.0034 -0.1047 0.6052 0.035 Uiso 1 1 calc R . .
C8 C 0.9578(3) 0.0314(3) 0.6729(2) 0.0299(7) Uani 1 1 d U . .
H8 H 1.0126 0.0517 0.7261 0.036 Uiso 1 1 calc R . .
C9 C 0.8827(3) 0.0940(3) 0.6660(2) 0.0268(7) Uani 1 1 d U . .
H9 H 0.8847 0.1586 0.7139 0.032 Uiso 1 1 calc R . .
C10 C 0.8044(3) 0.0595(3) 0.5866(2) 0.0228(6) Uani 1 1 d U . .
C11 C 0.7247(3) 0.1270(3) 0.5759(2) 0.0217(6) Uani 1 1 d U . .
C12 C 0.5042(3) 0.1195(3) 0.4150(2) 0.0239(6) Uani 1 1 d U . .
C13 C 0.4338(3) 0.1972(3) 0.4141(2) 0.0239(6) Uani 1 1 d U . .
C14 C 0.3553(3) 0.1849(3) 0.3412(2) 0.0285(7) Uani 1 1 d U . .
H14 H 0.3448 0.1254 0.2873 0.034 Uiso 1 1 calc R . .
C15 C 0.2926(3) 0.2614(3) 0.3491(2) 0.0306(7) Uani 1 1 d U . .
H15 H 0.2378 0.2543 0.3002 0.037 Uiso 1 1 calc R . .
C16 C 0.3096(3) 0.3478(3) 0.4276(2) 0.0286(7) Uani 1 1 d U . .
H16 H 0.2670 0.4008 0.4339 0.034 Uiso 1 1 calc R . .
C17 C 0.3913(3) 0.3553(3) 0.4981(2) 0.0244(6) Uani 1 1 d U . .
C18 C 0.4170(3) 0.4438(3) 0.5861(2) 0.0246(6) Uani 1 1 d U . .
C19 C 0.3612(3) 0.5273(3) 0.6077(2) 0.0296(7) Uani 1 1 d U . .
H19 H 0.3040 0.5310 0.5652 0.036 Uiso 1 1 calc R . .
C20 C 0.3903(3) 0.6038(3) 0.6913(2) 0.0322(8) Uani 1 1 d U . .
H20 H 0.3534 0.6614 0.7073 0.039 Uiso 1 1 calc R . .
C21 C 0.4732(3) 0.5970(3) 0.7520(2) 0.0290(7) Uani 1 1 d U . .
H21 H 0.4939 0.6491 0.8103 0.035 Uiso 1 1 calc R . .
C22 C 0.5257(3) 0.5124(3) 0.7260(2) 0.0246(6) Uani 1 1 d U . .
C23 C 0.6140(3) 0.4937(3) 0.7857(2) 0.0261(7) Uani 1 1 d U . .
C24 C 0.7136(3) 0.2941(3) 0.81782(19) 0.0250(7) Uani 1 1 d U . .
C25 C 0.8337(3) 0.2946(3) 0.8647(2) 0.0257(7) Uani 1 1 d U . .
C26 C 0.8289(4) 0.1991(3) 0.8834(2) 0.0368(8) Uani 1 1 d U . .
H26 H 0.7478 0.1348 0.8711 0.044 Uiso 1 1 calc R . .
C27 C 0.9458(4) 0.2000(4) 0.9205(3) 0.0469(10) Uani 1 1 d U . .
H27 H 0.9466 0.1346 0.9316 0.056 Uiso 1 1 calc R . .
C28 C 1.0607(4) 0.2970(4) 0.9412(3) 0.0433(9) Uani 1 1 d U . .
H28 H 1.1416 0.2993 0.9668 0.052 Uiso 1 1 calc R . .
C29 C 1.0562(4) 0.3910(3) 0.9238(2) 0.0307(7) Uani 1 1 d U . .
C30 C 1.1769(4) 0.4970(3) 0.9442(2) 0.0303(7) Uani 1 1 d U . .
C31 C 1.1785(4) 0.5824(3) 0.9142(2) 0.0352(8) Uani 1 1 d U . .
H31 H 1.1009 0.5751 0.8808 0.042 Uiso 1 1 calc R . .
C32 C 1.2943(4) 0.6782(4) 0.9333(3) 0.0428(9) Uani 1 1 d U . .
H32 H 1.2976 0.7377 0.9132 0.051 Uiso 1 1 calc R . .
C33 C 1.4053(4) 0.6862(4) 0.9821(3) 0.0432(9) Uani 1 1 d U . .
H33 H 1.4864 0.7509 0.9959 0.052 Uiso 1 1 calc R . .
C34 C 1.3959(4) 0.5987(4) 1.0102(2) 0.0398(9) Uani 1 1 d U . .
H34 H 1.4725 0.6049 1.0439 0.048 Uiso 1 1 calc R . .
N1 N 0.7819(3) -0.2096(2) 0.37287(19) 0.0294(6) Uani 1 1 d U . .
N2 N 0.7972(3) -0.0305(2) 0.51681(17) 0.0230(5) Uani 1 1 d U . .
N3 N 0.7291(2) 0.21492(19) 0.63460(14) 0.0129(4) Uani 1 1 d U . .
N4 N 0.6486(3) 0.0856(2) 0.49799(16) 0.0226(5) Uani 1 1 d U . .
H4A H 0.6445 0.0222 0.4561 0.027 Uiso 1 1 calc R . .
N5 N 0.5772(3) 0.1501(2) 0.48839(17) 0.0221(5) Uani 1 1 d U . .
N6 N 0.4861(3) 0.0273(3) 0.34336(18) 0.0361(7) Uani 1 1 d U . .
H6A H 0.5265 -0.0197 0.3435 0.043 Uiso 1 1 calc R . .
H6B H 0.4339 0.0138 0.2962 0.043 Uiso 1 1 calc R . .
N7 N 0.4512(3) 0.2813(2) 0.49075(17) 0.0230(5) Uani 1 1 d U . .
N8 N 0.4984(3) 0.4374(2) 0.64448(18) 0.0243(6) Uani 1 1 d U . .
N9 N 0.6560(3) 0.5693(3) 0.86716(18) 0.0318(7) Uani 1 1 d U . .
H9A H 0.7069 0.5590 0.9034 0.038 Uiso 1 1 calc R . .
H9B H 0.6327 0.6295 0.8847 0.038 Uiso 1 1 calc R . .
N10 N 0.6410(3) 0.4018(2) 0.75189(17) 0.0256(6) Uani 1 1 d U . .
N11 N 0.7343(3) 0.3943(2) 0.80759(17) 0.0261(6) Uani 1 1 d U . .
H11 H 0.8070 0.4558 0.8361 0.031 Uiso 1 1 calc R . .
N12 N 0.6079(2) 0.2109(2) 0.79242(15) 0.0168(5) Uani 1 1 d U . .
H12A H 0.5393 0.2146 0.7656 0.020 Uiso 1 1 calc R . .
H12B H 0.6002 0.1472 0.8010 0.020 Uiso 1 1 calc R . .
N13 N 0.9455(3) 0.3885(2) 0.88398(17) 0.0257(6) Uani 1 1 d U . .
N14 N 1.2841(3) 0.5047(3) 0.99259(19) 0.0347(7) Uani 1 1 d U . .
O1 O 0.4354(2) 0.1618(2) 0.64339(15) 0.0257(5) Uani 1 1 d DU . .
O2 O 0.7606(3) 0.4250(2) 0.5880(2) 0.0387(6) Uani 1 1 d DU . .
Mn1 Mn 0.58760(5) 0.29788(4) 0.60830(3) 0.02150(16) Uani 1 1 d DU . .
H1WA H 0.3818(16) 0.183(3) 0.6735(7) 0.032 Uiso 1 1 d D . .
H1WB H 0.398(2) 0.1558(9) 0.5946(6) 0.032 Uiso 1 1 d D . .
H2WA H 0.785(3) 0.397(3) 0.5435(12) 0.032 Uiso 1 1 d D . .
H2WB H 0.825(2) 0.466(3) 0.6281(12) 0.032 Uiso 1 1 d D . .
O41 O 0.7205(4) 0.0153(3) 0.9794(2) 0.0642(10) Uani 1 1 d U . .
O42 O 0.6907(4) -0.1797(3) 0.9395(2) 0.0654(10) Uani 1 1 d U . .
O43 O 0.5576(4) -0.1293(3) 0.8597(3) 0.0788(12) Uani 1 1 d U . .
O44 O 0.7798(3) -0.0799(3) 0.8548(2) 0.0594(9) Uani 1 1 d U . .
Cl41 Cl 0.68809(11) -0.09223(8) 0.90938(6) 0.0467(3) Uani 1 1 d U . .
O51 O 1.0045(3) 0.2877(4) 0.3737(2) 0.0479(9) Uani 0.804(3) 1 d PDU A 1
O52 O 0.7997(4) 0.2482(4) 0.2986(3) 0.0703(14) Uani 0.804(3) 1 d PDU A 1
O53 O 0.9242(4) 0.4349(3) 0.3963(3) 0.0601(11) Uani 0.804(3) 1 d PDU A 1
O54 O 0.8335(5) 0.2929(5) 0.4476(4) 0.0676(13) Uani 0.804(3) 1 d PDU A 1
Cl51 Cl 0.89018(10) 0.31409(10) 0.37766(7) 0.0340(3) Uani 0.804(3) 1 d PDU A 1
O56 O 0.8513(12) 0.3077(15) 0.2392(13) 0.065(4) Uani 0.196(3) 1 d PDU A 2
O57 O 1.0335(17) 0.3813(18) 0.3488(9) 0.074(5) Uani 0.196(3) 1 d PDU A 2
O58 O 1.052(2) 0.4454(15) 0.2410(14) 0.066(5) Uani 0.196(3) 1 d PDU A 2
O59 O 1.032(2) 0.2601(18) 0.2079(15) 0.080(5) Uani 0.196(3) 1 d PDU A 2
Cl56 Cl 0.9906(5) 0.3456(4) 0.2590(3) 0.0403(13) Uani 0.196(3) 1 d PDU A 2
C61 C 0.6813(7) -0.0932(8) 1.1676(5) 0.0649(18) Uani 0.804(3) 1 d PDU A 1
C62 C 0.6160(7) -0.0153(6) 1.1557(4) 0.0537(15) Uani 0.804(3) 1 d PDU A 1
H62A H 0.6529 0.0164 1.1143 0.081 Uiso 0.804(3) 1 calc PR A 1
H62B H 0.6315 0.0489 1.2108 0.081 Uiso 0.804(3) 1 calc PR A 1
H62C H 0.5210 -0.0602 1.1343 0.081 Uiso 0.804(3) 1 calc PR A 1
N61 N 0.7313(7) -0.1546(7) 1.1736(5) 0.095(2) Uani 0.804(3) 1 d PDU A 1
C63 C 0.710(4) -0.093(3) 1.1450(16) 0.084(5) Uani 0.196(3) 1 d PDU A 2
C64 C 0.622(2) -0.0323(12) 1.1281(9) 0.078(7) Uani 0.196(3) 1 d PDU A 2
H64A H 0.5788 -0.0686 1.0673 0.117 Uiso 0.196(3) 1 calc PR A 2
H64B H 0.6753 0.0504 1.1433 0.117 Uiso 0.196(3) 1 calc PR A 2
H64C H 0.5544 -0.0394 1.1629 0.117 Uiso 0.196(3) 1 calc PR A 2
N63 N 0.797(3) -0.124(3) 1.129(2) 0.101(6) Uani 0.196(3) 1 d PDU A 2
C71 C 1.0359(6) 0.3052(6) 0.1926(4) 0.0434(13) Uani 0.804(3) 1 d PDU A 1
C72 C 0.9719(6) 0.1769(5) 0.1515(4) 0.0613(16) Uani 0.804(3) 1 d PDU A 1
H72A H 0.8983 0.1545 0.1049 0.092 Uiso 0.804(3) 1 calc PR A 1
H72B H 0.9387 0.1459 0.1940 0.092 Uiso 0.804(3) 1 calc PR A 1
H72C H 1.0362 0.1451 0.1284 0.092 Uiso 0.804(3) 1 calc PR A 1
N71 N 1.0841(6) 0.4018(5) 0.2245(4) 0.0518(13) Uani 0.804(3) 1 d PDU A 1
C73 C 0.8044(17) 0.2496(16) 0.392(2) 0.073(5) Uani 0.196(3) 1 d PDU A 2
C74 C 0.7715(19) 0.1253(15) 0.3301(9) 0.064(6) Uani 0.196(3) 1 d PDU A 2
H74A H 0.7279 0.0715 0.3566 0.096 Uiso 0.196(3) 1 calc PR A 2
H74B H 0.8529 0.1156 0.3164 0.096 Uiso 0.196(3) 1 calc PR A 2
H74C H 0.7125 0.1086 0.2773 0.096 Uiso 0.196(3) 1 calc PR A 2
N73 N 0.827(2) 0.3445(18) 0.4400(14) 0.055(4) Uani 0.196(3) 1 d PDU A 2
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
N1 C1 C2 123.2(4) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 118.6(4) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 119.3(4) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C3 C4 C5 119.3(4) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 121.0(3) . .
N1 C5 C6 117.3(3) . .
C4 C5 C6 121.6(3) . .
N2 C6 C7 121.2(3) . .
N2 C6 C5 116.5(3) . .
C7 C6 C5 122.4(3) . .
C8 C7 C6 120.3(3) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 118.9(3) . .
C7 C8 H8 120.6 . .
C9 C8 H8 120.6 . .
C8 C9 C10 117.7(3) . .
C8 C9 H9 121.1 . .
C10 C9 H9 121.1 . .
N2 C10 C9 124.0(3) . .
N2 C10 C11 116.6(3) . .
C9 C10 C11 119.4(3) . .
N3 C11 N4 122.4(3) . .
N3 C11 C10 122.1(3) . .
N4 C11 C10 115.5(3) . .
N5 C12 N6 126.9(3) . .
N5 C12 C13 113.8(3) . .
N6 C12 C13 119.3(3) . .
N7 C13 C14 121.9(3) . .
N7 C13 C12 114.2(3) . .
C14 C13 C12 123.9(3) . .
C15 C14 C13 118.4(3) . .
C15 C14 H14 120.8 . .
C13 C14 H14 120.8 . .
C16 C15 C14 120.1(3) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C17 118.2(3) . .
C15 C16 H16 120.9 . .
C17 C16 H16 120.9 . .
N7 C17 C16 121.8(3) . .
N7 C17 C18 114.7(3) . .
C16 C17 C18 123.4(3) . .
N8 C18 C19 121.8(3) . .
N8 C18 C17 114.6(3) . .
C19 C18 C17 123.7(3) . .
C20 C19 C18 118.7(3) . .
C20 C19 H19 120.6 . .
C18 C19 H19 120.6 . .
C19 C20 C21 119.8(3) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C20 C21 C22 118.4(3) . .
C20 C21 H21 120.8 . .
C22 C21 H21 120.8 . .
N8 C22 C21 122.4(3) . .
N8 C22 C23 113.9(3) . .
C21 C22 C23 123.7(3) . .
N10 C23 N9 126.1(3) . .
N10 C23 C22 115.1(3) . .
N9 C23 C22 118.8(3) . .
N12 C24 N11 124.1(3) . .
N12 C24 C25 123.0(3) . .
N11 C24 C25 112.9(3) . .
N13 C25 C26 122.5(3) . .
N13 C25 C24 116.8(3) . .
C26 C25 C24 120.6(3) . .
C27 C26 C25 118.2(3) . .
C27 C26 H26 120.9 . .
C25 C26 H26 120.9 . .
C28 C27 C26 119.4(4) . .
C28 C27 H27 120.3 . .
C26 C27 H27 120.3 . .
C27 C28 C29 118.9(4) . .
C27 C28 H28 120.6 . .
C29 C28 H28 120.6 . .
N13 C29 C28 122.2(3) . .
N13 C29 C30 116.6(3) . .
C28 C29 C30 121.1(3) . .
N14 C30 C31 122.3(3) . .
N14 C30 C29 116.3(3) . .
C31 C30 C29 121.4(3) . .
C32 C31 C30 119.2(4) . .
C32 C31 H31 120.4 . .
C30 C31 H31 120.4 . .
C33 C32 C31 118.9(4) . .
C33 C32 H32 120.5 . .
C31 C32 H32 120.5 . .
C34 C33 C32 118.6(4) . .
C34 C33 H33 120.7 . .
C32 C33 H33 120.7 . .
N14 C34 C33 123.6(4) . .
N14 C34 H34 118.2 . .
C33 C34 H34 118.2 . .
C1 N1 C5 118.5(3) . .
C10 N2 C6 117.9(3) . .
C11 N3 Mn1 116.7(2) . .
C11 N4 N5 115.0(3) . .
C11 N4 H4A 122.5 . .
N5 N4 H4A 122.5 . .
C12 N5 N4 119.7(3) . .
C12 N5 Mn1 124.2(2) . .
N4 N5 Mn1 115.93(18) . .
C12 N6 H6A 120.0 . .
C12 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C17 N7 C13 119.6(3) . .
C17 N7 Mn1 120.8(2) . .
C13 N7 Mn1 119.5(2) . .
C18 N8 C22 118.9(3) . .
C18 N8 Mn1 121.4(2) . .
C22 N8 Mn1 119.7(2) . .
C23 N9 H9A 120.0 . .
C23 N9 H9B 120.0 . .
H9A N9 H9B 120.0 . .
C23 N10 N11 113.0(3) . .
C23 N10 Mn1 121.4(2) . .
N11 N10 Mn1 123.3(2) . .
C24 N11 N10 120.5(3) . .
C24 N11 H11 119.7 . .
N10 N11 H11 119.7 . .
C24 N12 H12A 120.0 . .
C24 N12 H12B 120.0 . .
H12A N12 H12B 120.0 . .
C29 N13 C25 118.7(3) . .
C30 N14 C34 117.4(3) . .
Mn1 O1 H1WA 118(2) . .
Mn1 O1 H1WB 74.4(13) . .
H1WA O1 H1WB 98.1(12) . .
Mn1 O2 H2WA 113(2) . .
Mn1 O2 H2WB 119(2) . .
H2WA O2 H2WB 109.9(17) . .
O2 Mn1 N5 93.13(11) . .
O2 Mn1 N10 92.03(11) . .
N5 Mn1 N10 153.87(10) . .
O2 Mn1 N3 85.65(9) . .
N5 Mn1 N3 69.52(9) . .
N10 Mn1 N3 85.38(9) . .
O2 Mn1 O1 169.96(9) . .
N5 Mn1 O1 87.42(9) . .
N10 Mn1 O1 83.23(10) . .
N3 Mn1 O1 85.15(8) . .
O2 Mn1 N8 88.34(10) . .
N5 Mn1 N8 136.59(10) . .
N10 Mn1 N8 69.15(10) . .
N3 Mn1 N8 153.59(9) . .
O1 Mn1 N8 98.16(9) . .
O2 Mn1 N7 92.22(10) . .
N5 Mn1 N7 68.09(9) . .
N10 Mn1 N7 137.25(10) . .
N3 Mn1 N7 137.36(9) . .
O1 Mn1 N7 97.27(9) . .
N8 Mn1 N7 68.49(10) . .
O41 Cl41 O44 110.0(2) . .
O41 Cl41 O42 110.2(2) . .
O44 Cl41 O42 109.3(2) . .
O41 Cl41 O43 110.4(2) . .
O44 Cl41 O43 108.3(2) . .
O42 Cl41 O43 108.7(3) . .
O52 Cl51 O51 109.8(3) . .
O52 Cl51 O53 109.1(3) . .
O51 Cl51 O53 110.2(3) . .
O52 Cl51 O54 111.9(3) . .
O51 Cl51 O54 109.8(3) . .
O53 Cl51 O54 106.1(3) . .
O59 Cl56 O58 105.9(14) . .
O59 Cl56 O56 111.1(12) . .
O58 Cl56 O56 110.7(12) . .
O59 Cl56 O57 114.2(14) . .
O58 Cl56 O57 105.7(12) . .
O56 Cl56 O57 109.1(11) . .
N61 C61 C62 177.6(8) . .
N63 C63 C64 149(4) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N71 C71 C72 179.2(7) . .
N73 C73 C74 178.2(19) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.336(5) .
C1 C2 1.375(6) .
C1 H1 0.9500 .
C2 C3 1.372(6) .
C2 H2 0.9500 .
C3 C4 1.380(5) .
C3 H3 0.9500 .
C4 C5 1.395(5) .
C4 H4 0.9500 .
C5 N1 1.347(5) .
C5 C6 1.487(5) .
C6 N2 1.344(4) .
C6 C7 1.388(5) .
C7 C8 1.374(5) .
C7 H7 0.9500 .
C8 C9 1.380(5) .
C8 H8 0.9500 .
C9 C10 1.386(5) .
C9 H9 0.9500 .
C10 N2 1.336(4) .
C10 C11 1.490(4) .
C11 N3 1.229(4) .
C11 N4 1.339(4) .
C12 N5 1.288(4) .
C12 N6 1.339(4) .
C12 C13 1.486(4) .
C13 N7 1.342(4) .
C13 C14 1.388(5) .
C14 C15 1.382(5) .
C14 H14 0.9500 .
C15 C16 1.378(5) .
C15 H15 0.9500 .
C16 C17 1.401(4) .
C16 H16 0.9500 .
C17 N7 1.331(4) .
C17 C18 1.485(5) .
C18 N8 1.335(4) .
C18 C19 1.395(5) .
C19 C20 1.370(5) .
C19 H19 0.9500 .
C20 C21 1.377(5) .
C20 H20 0.9500 .
C21 C22 1.385(5) .
C21 H21 0.9500 .
C22 N8 1.338(4) .
C22 C23 1.495(5) .
C23 N10 1.299(4) .
C23 N9 1.333(4) .
C24 N12 1.222(4) .
C24 N11 1.341(4) .
C24 C25 1.493(5) .
C25 N13 1.341(4) .
C25 C26 1.390(5) .
C26 C27 1.389(5) .
C26 H26 0.9500 .
C27 C28 1.379(6) .
C27 H27 0.9500 .
C28 C29 1.389(5) .
C28 H28 0.9500 .
C29 N13 1.339(4) .
C29 C30 1.482(5) .
C30 N14 1.345(5) .
C30 C31 1.385(5) .
C31 C32 1.381(5) .
C31 H31 0.9500 .
C32 C33 1.380(6) .
C32 H32 0.9500 .
C33 C34 1.371(6) .
C33 H33 0.9500 .
C34 N14 1.346(5) .
C34 H34 0.9500 .
N3 Mn1 2.288(2) .
N4 N5 1.380(4) .
N4 H4A 0.8800 .
N5 Mn1 2.252(3) .
N6 H6A 0.8800 .
N6 H6B 0.8800 .
N7 Mn1 2.315(3) .
N8 Mn1 2.299(3) .
N9 H9A 0.8800 .
N9 H9B 0.8800 .
N10 N11 1.401(4) .
N10 Mn1 2.267(3) .
N11 H11 0.8800 .
N12 H12A 0.8800 .
N12 H12B 0.8800 .
O1 Mn1 2.289(2) .
O1 H1WA 0.863(9) .
O1 H1WB 0.864(10) .
O2 Mn1 2.213(3) .
O2 H2WA 0.828(10) .
O2 H2WB 0.829(10) .
O41 Cl41 1.416(3) .
O42 Cl41 1.424(3) .
O43 Cl41 1.447(4) .
O44 Cl41 1.424(3) .
O51 Cl51 1.416(3) .
O52 Cl51 1.408(4) .
O53 Cl51 1.424(4) .
O54 Cl51 1.446(5) .
O56 Cl56 1.419(12) .
O57 Cl56 1.425(13) .
O58 Cl56 1.411(14) .
O59 Cl56 1.407(14) .
C61 N61 1.151(9) .
C61 C62 1.498(9) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 N63 1.175(17) .
C63 C64 1.528(17) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C71 N71 1.112(8) .
C71 C72 1.475(8) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 N73 1.170(16) .
C73 C74 1.515(16) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
