#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/95/1519585.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_1519585
loop_
_publ_author_name
'Matthews, Craig J.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C81H97Cl8Mn4N45O53
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1068
_journal_year                    2004
_chemical_formula_moiety
'C72 H64 Mn4 N36, 9(C H3 N O2), 8(Cl O4), 3(H2 O)'
_chemical_formula_sum            'C81 H97 Cl8 Mn4 N45 O53'
_chemical_formula_weight         3052.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.540(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.134(6)
_cell_length_b                   25.332(9)
_cell_length_c                   20.455(9)
_cell_measurement_reflns_used    28252
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     12114(8)
_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 0.997
_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  '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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            167765
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_correction_T_min  0.8848
_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    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6232
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1938
_refine_ls_number_reflns         27697
_refine_ls_number_restraints     3084
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0733
_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)+(0.0309P)²+41.7576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                20658
_reflns_number_total             27697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-1068.cif
_cod_data_source_block           s93
_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/1068)

More at:
http://ecrystals.chem.soton.ac.uk/1068/
;
_cod_original_cell_volume        12114(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519585
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.23801(3) 0.66182(2) 0.46928(3) 0.02377(14) Uani 1 1 d U . .
Mn2 Mn 0.24243(2) 0.48353(2) 0.47596(3) 0.02336(14) Uani 1 1 d U . .
Mn3 Mn 0.25483(2) 0.30205(2) 0.50229(3) 0.02209(13) Uani 1 1 d U . .
Mn4 Mn 0.26365(3) 0.12336(2) 0.50876(3) 0.02486(14) Uani 1 1 d U . .
C1 C 0.1656(2) 0.75294(18) 0.3669(2) 0.0346(10) Uani 1 1 d U . .
H1 H 0.1880 0.7435 0.3402 0.042 Uiso 1 1 calc R . .
C2 C 0.1292(2) 0.79558(18) 0.3452(3) 0.0387(10) Uani 1 1 d U . .
H2 H 0.1263 0.8146 0.3040 0.046 Uiso 1 1 calc R . .
C3 C 0.0975(2) 0.80989(18) 0.3839(3) 0.0381(10) Uani 1 1 d U . .
H3 H 0.0723 0.8392 0.3700 0.046 Uiso 1 1 calc R . .
C4 C 0.10234(19) 0.78141(17) 0.4437(2) 0.0324(9) Uani 1 1 d U . .
H4 H 0.0809 0.7911 0.4717 0.039 Uiso 1 1 calc R . .
C5 C 0.13914(17) 0.73839(15) 0.4618(2) 0.0251(8) Uani 1 1 d U . .
C6 C 0.14651(16) 0.70470(15) 0.5238(2) 0.0236(8) Uani 1 1 d U . .
C7 C 0.11619(17) 0.71135(16) 0.5681(2) 0.0269(8) Uani 1 1 d U . .
H7 H 0.0904 0.7400 0.5616 0.032 Uiso 1 1 calc R . .
C8 C 0.12427(18) 0.67555(17) 0.6216(2) 0.0292(9) Uani 1 1 d U . .
H8 H 0.1041 0.6795 0.6525 0.035 Uiso 1 1 calc R . .
C9 C 0.16206(17) 0.63355(16) 0.6305(2) 0.0262(8) Uani 1 1 d U . .
H9 H 0.1674 0.6081 0.6664 0.031 Uiso 1 1 calc R . .
C10 C 0.19126(16) 0.63022(15) 0.5856(2) 0.0232(8) Uani 1 1 d U . .
C11 C 0.23276(17) 0.58749(15) 0.5880(2) 0.0237(8) Uani 1 1 d U . .
C12 C 0.34179(16) 0.56449(15) 0.5320(2) 0.0241(8) Uani 1 1 d U . .
C13 C 0.36262(16) 0.52623(15) 0.4913(2) 0.0239(8) Uani 1 1 d U . .
C14 C 0.41098(17) 0.53312(17) 0.4751(2) 0.0305(9) Uani 1 1 d U . .
H14 H 0.4354 0.5626 0.4926 0.037 Uiso 1 1 calc R . .
C15 C 0.42278(19) 0.49588(18) 0.4328(3) 0.0350(10) Uani 1 1 d U . .
H15 H 0.4548 0.5005 0.4191 0.042 Uiso 1 1 calc R . .
C16 C 0.38816(17) 0.45208(17) 0.4103(2) 0.0298(9) Uani 1 1 d U . .
H16 H 0.3962 0.4258 0.3822 0.036 Uiso 1 1 calc R . .
C17 C 0.34159(16) 0.44771(15) 0.4301(2) 0.0225(8) Uani 1 1 d U . .
C18 C 0.30189(16) 0.40210(15) 0.4127(2) 0.0234(8) Uani 1 1 d U . .
C19 C 0.16564(16) 0.37037(15) 0.3872(2) 0.0204(7) Uani 1 1 d U . .
C20 C 0.13043(16) 0.33079(15) 0.4062(2) 0.0223(8) Uani 1 1 d U . .
C21 C 0.07130(16) 0.33188(16) 0.3816(2) 0.0297(9) Uani 1 1 d U . .
H21 H 0.0504 0.3567 0.3469 0.036 Uiso 1 1 calc R . .
C22 C 0.04349(18) 0.29634(17) 0.4083(3) 0.0340(10) Uani 1 1 d U . .
H22 H 0.0030 0.2973 0.3937 0.041 Uiso 1 1 calc R . .
C23 C 0.07474(17) 0.25899(16) 0.4569(2) 0.0308(9) Uani 1 1 d U . .
H23 H 0.0564 0.2340 0.4761 0.037 Uiso 1 1 calc R . .
C24 C 0.13324(16) 0.25935(15) 0.4762(2) 0.0239(8) Uani 1 1 d U . .
C25 C 0.17150(16) 0.22027(15) 0.5249(2) 0.0208(8) Uani 1 1 d U . .
C26 C 0.30245(17) 0.19562(16) 0.6409(2) 0.0245(8) Uani 1 1 d U . .
C27 C 0.34469(17) 0.15157(16) 0.6610(2) 0.0264(8) Uani 1 1 d U . .
C28 C 0.38672(18) 0.14554(19) 0.7271(2) 0.0342(10) Uani 1 1 d U . .
H28 H 0.3903 0.1699 0.7638 0.041 Uiso 1 1 calc R . .
C29 C 0.4234(2) 0.1029(2) 0.7378(3) 0.0417(11) Uani 1 1 d U . .
H29 H 0.4521 0.0973 0.7828 0.050 Uiso 1 1 calc R . .
C30 C 0.4186(2) 0.06864(19) 0.6836(3) 0.0386(10) Uani 1 1 d U . .
H30 H 0.4441 0.0397 0.6904 0.046 Uiso 1 1 calc R . .
C31 C 0.37559(18) 0.07749(17) 0.6190(2) 0.0313(9) Uani 1 1 d U . .
C32 C 0.36747(19) 0.04560(17) 0.5555(3) 0.0321(9) Uani 1 1 d U . .
C33 C 0.4030(2) 0.00354(19) 0.5547(3) 0.0456(12) Uani 1 1 d U . .
H33 H 0.4341 -0.0061 0.5962 0.055 Uiso 1 1 calc R . .
C34 C 0.3926(3) -0.0239(2) 0.4930(3) 0.0547(13) Uani 1 1 d U . .
H34 H 0.4165 -0.0525 0.4915 0.066 Uiso 1 1 calc R . .
C35 C 0.3476(2) -0.0094(2) 0.4341(3) 0.0480(12) Uani 1 1 d U . .
H35 H 0.3394 -0.0281 0.3912 0.058 Uiso 1 1 calc R . .
C36 C 0.3145(2) 0.03242(18) 0.4380(3) 0.0390(10) Uani 1 1 d U . .
H36 H 0.2834 0.0425 0.3968 0.047 Uiso 1 1 calc R . .
N1 N 0.17072(15) 0.72441(13) 0.42363(18) 0.0267(7) Uani 1 1 d U . .
N2 N 0.18360(13) 0.66528(13) 0.53362(17) 0.0233(7) Uani 1 1 d U . .
N3 N 0.23272(15) 0.54381(14) 0.62312(19) 0.0302(8) Uani 1 1 d U . .
H3A H 0.2563 0.5179 0.6240 0.036 Uiso 1 1 calc R . .
H3B H 0.2091 0.5406 0.6457 0.036 Uiso 1 1 calc R . .
N4 N 0.26545(14) 0.59737(13) 0.55242(18) 0.0242(7) Uani 1 1 d U . .
N5 N 0.29304(14) 0.55281(13) 0.53779(18) 0.0233(7) Uani 1 1 d U . .
N6 N 0.37062(14) 0.60905(13) 0.55532(19) 0.0283(8) Uani 1 1 d U . .
H6A H 0.3570 0.6330 0.5762 0.034 Uiso 1 1 calc R . .
H6B H 0.4033 0.6146 0.5498 0.034 Uiso 1 1 calc R . .
N7 N 0.32858(13) 0.48437(12) 0.46838(18) 0.0224(7) Uani 1 1 d U . .
N8 N 0.31947(15) 0.35561(13) 0.39807(19) 0.0296(8) Uani 1 1 d U . .
H8A H 0.2967 0.3280 0.3898 0.035 Uiso 1 1 calc R . .
H8B H 0.3539 0.3525 0.3966 0.035 Uiso 1 1 calc R . .
N9 N 0.25160(13) 0.41083(12) 0.41609(17) 0.0219(7) Uani 1 1 d U . .
N10 N 0.22089(13) 0.36466(12) 0.41713(17) 0.0217(7) Uani 1 1 d U . .
N11 N 0.14002(14) 0.41097(13) 0.34565(17) 0.0241(7) Uani 1 1 d U . .
H11A H 0.1607 0.4361 0.3371 0.029 Uiso 1 1 calc R . .
H11B H 0.1024 0.4125 0.3269 0.029 Uiso 1 1 calc R . .
N12 N 0.16049(13) 0.29490(12) 0.45215(17) 0.0213(6) Uani 1 1 d U . .
N13 N 0.14964(14) 0.17363(13) 0.53266(18) 0.0256(7) Uani 1 1 d U . .
H13A H 0.1721 0.1491 0.5592 0.031 Uiso 1 1 calc R . .
H13B H 0.1128 0.1675 0.5112 0.031 Uiso 1 1 calc R . .
N14 N 0.22538(14) 0.23324(13) 0.55434(17) 0.0230(7) Uani 1 1 d U . .
N15 N 0.26013(14) 0.18838(12) 0.58155(17) 0.0230(7) Uani 1 1 d U . .
N16 N 0.31078(16) 0.23762(14) 0.68180(19) 0.0346(9) Uani 1 1 d U . .
H16A H 0.2864 0.2640 0.6695 0.042 Uiso 1 1 calc R . .
H16B H 0.3407 0.2392 0.7213 0.042 Uiso 1 1 calc R . .
N17 N 0.33915(14) 0.11780(13) 0.60922(18) 0.0257(7) Uani 1 1 d U . .
N18 N 0.32371(16) 0.05979(14) 0.4971(2) 0.0316(8) Uani 1 1 d U . .
C41 C 0.2978(2) 0.76343(18) 0.5607(2) 0.0351(10) Uani 1 1 d U . .
H41 H 0.2729 0.7553 0.5847 0.042 Uiso 1 1 calc R . .
C42 C 0.3301(2) 0.80859(19) 0.5797(3) 0.0414(11) Uani 1 1 d U . .
H42 H 0.3275 0.8311 0.6155 0.050 Uiso 1 1 calc R . .
C43 C 0.3666(2) 0.82011(19) 0.5450(3) 0.0429(11) Uani 1 1 d U . .
H43 H 0.3901 0.8507 0.5571 0.051 Uiso 1 1 calc R . .
C44 C 0.3686(2) 0.78666(18) 0.4926(3) 0.0387(10) Uani 1 1 d U . .
H44 H 0.3931 0.7943 0.4678 0.046 Uiso 1 1 calc R . .
C45 C 0.33476(18) 0.74211(16) 0.4766(2) 0.0275(8) Uani 1 1 d U . .
C46 C 0.33392(17) 0.70458(16) 0.4209(2) 0.0266(8) Uani 1 1 d U . .
C47 C 0.37132(19) 0.70705(18) 0.3851(2) 0.0337(10) Uani 1 1 d U . .
H47 H 0.3995 0.7340 0.3952 0.040 Uiso 1 1 calc R . .
C48 C 0.3667(2) 0.66977(18) 0.3349(3) 0.0375(10) Uani 1 1 d U . .
H48 H 0.3917 0.6709 0.3096 0.045 Uiso 1 1 calc R . .
C49 C 0.32594(19) 0.63044(17) 0.3209(2) 0.0324(9) Uani 1 1 d U . .
H49 H 0.3223 0.6046 0.2858 0.039 Uiso 1 1 calc R . .
C50 C 0.29077(17) 0.62965(15) 0.3588(2) 0.0245(8) Uani 1 1 d U . .
C51 C 0.24854(17) 0.58725(15) 0.3543(2) 0.0234(8) Uani 1 1 d U . .
C52 C 0.13968(17) 0.55702(15) 0.4044(2) 0.0240(8) Uani 1 1 d U . .
C53 C 0.11542(16) 0.51521(15) 0.4356(2) 0.0227(8) Uani 1 1 d U . .
C54 C 0.05814(17) 0.50808(16) 0.4220(2) 0.0264(8) Uani 1 1 d U . .
H54 H 0.0301 0.5297 0.3890 0.032 Uiso 1 1 calc R . .
C55 C 0.04258(18) 0.46863(16) 0.4578(2) 0.0288(9) Uani 1 1 d U . .
H55 H 0.0033 0.4628 0.4494 0.035 Uiso 1 1 calc R . .
C56 C 0.08344(16) 0.43754(16) 0.5057(2) 0.0271(9) Uani 1 1 d U . .
H56 H 0.0731 0.4116 0.5323 0.033 Uiso 1 1 calc R . .
C57 C 0.14036(16) 0.44526(15) 0.5140(2) 0.0222(8) Uani 1 1 d U . .
C58 C 0.18788(16) 0.41026(15) 0.5562(2) 0.0222(8) Uani 1 1 d U . .
C59 C 0.32972(17) 0.38954(15) 0.5996(2) 0.0234(8) Uani 1 1 d U . .
C60 C 0.37042(16) 0.34594(15) 0.6042(2) 0.0229(8) Uani 1 1 d U . .
C61 C 0.42670(17) 0.34527(18) 0.6512(2) 0.0311(9) Uani 1 1 d U . .
H61 H 0.4408 0.3718 0.6862 0.037 Uiso 1 1 calc R . .
C62 C 0.46124(19) 0.30482(19) 0.6455(3) 0.0383(11) Uani 1 1 d U . .
H62 H 0.5003 0.3038 0.6760 0.046 Uiso 1 1 calc R . .
C63 C 0.43995(18) 0.26607(18) 0.5962(2) 0.0339(10) Uani 1 1 d U . .
H63 H 0.4639 0.2387 0.5910 0.041 Uiso 1 1 calc R . .
C64 C 0.38246(17) 0.26778(16) 0.5540(2) 0.0249(8) Uani 1 1 d U . .
C65 C 0.35190(18) 0.22654(16) 0.5026(2) 0.0264(8) Uani 1 1 d U . .
C66 C 0.22926(19) 0.19263(16) 0.3748(2) 0.0287(9) Uani 1 1 d U . .
C67 C 0.18757(19) 0.14875(16) 0.3538(2) 0.0287(9) Uani 1 1 d U . .
C68 C 0.1482(2) 0.14080(18) 0.2863(2) 0.0360(10) Uani 1 1 d U . .
H68 H 0.1469 0.1634 0.2487 0.043 Uiso 1 1 calc R . .
C69 C 0.1108(2) 0.09875(18) 0.2758(2) 0.0363(10) Uani 1 1 d U . .
H69 H 0.0838 0.0919 0.2300 0.044 Uiso 1 1 calc R . .
C70 C 0.11233(19) 0.06677(17) 0.3305(2) 0.0323(9) Uani 1 1 d U . .
H70 H 0.0861 0.0384 0.3236 0.039 Uiso 1 1 calc R . .
C71 C 0.15334(17) 0.07721(16) 0.3965(2) 0.0273(8) Uani 1 1 d U . .
C72 C 0.16057(18) 0.04508(16) 0.4601(2) 0.0282(8) Uani 1 1 d U . .
C73 C 0.1218(2) 0.00666(18) 0.4612(3) 0.0371(10) Uani 1 1 d U . .
H73 H 0.0888 -0.0003 0.4206 0.045 Uiso 1 1 calc R . .
C74 C 0.1319(2) -0.0216(2) 0.5227(3) 0.0447(12) Uani 1 1 d U . .
H74 H 0.1057 -0.0478 0.5250 0.054 Uiso 1 1 calc R . .
C75 C 0.1804(2) -0.01122(19) 0.5801(3) 0.0412(11) Uani 1 1 d U . .
H75 H 0.1885 -0.0304 0.6226 0.049 Uiso 1 1 calc R . .
C76 C 0.2171(2) 0.02770(17) 0.5751(2) 0.0354(10) Uani 1 1 d U . .
H76 H 0.2507 0.0347 0.6149 0.042 Uiso 1 1 calc R . .
N41 N 0.29929(15) 0.73048(14) 0.51077(19) 0.0289(7) Uani 1 1 d U . .
N42 N 0.29467(14) 0.66624(13) 0.40766(17) 0.0236(7) Uani 1 1 d U . .
N43 N 0.24705(15) 0.54461(13) 0.31593(19) 0.0314(8) Uani 1 1 d U . .
H43A H 0.2239 0.5184 0.3152 0.038 Uiso 1 1 calc R . .
H43B H 0.2692 0.5426 0.2912 0.038 Uiso 1 1 calc R . .
N44 N 0.21781(14) 0.59449(12) 0.39271(18) 0.0233(7) Uani 1 1 d U . .
N45 N 0.19065(14) 0.54811(12) 0.40368(17) 0.0234(7) Uani 1 1 d U . .
N46 N 0.10947(15) 0.60098(13) 0.38180(19) 0.0280(8) Uani 1 1 d U . .
H46A H 0.1237 0.6270 0.3647 0.034 Uiso 1 1 calc R . .
H46B H 0.0753 0.6041 0.3840 0.034 Uiso 1 1 calc R . .
N47 N 0.15570(13) 0.48333(12) 0.47957(17) 0.0216(7) Uani 1 1 d U . .
N48 N 0.17662(14) 0.36876(13) 0.58919(18) 0.0266(7) Uani 1 1 d U . .
H48A H 0.2038 0.3460 0.6107 0.032 Uiso 1 1 calc R . .
H48B H 0.1420 0.3642 0.5894 0.032 Uiso 1 1 calc R . .
N49 N 0.23797(14) 0.42012(13) 0.55313(17) 0.0232(7) Uani 1 1 d U . .
N50 N 0.27556(13) 0.37703(13) 0.57344(17) 0.0227(7) Uani 1 1 d U . .
N51 N 0.35156(15) 0.43742(13) 0.61891(19) 0.0285(8) Uani 1 1 d U . .
H51A H 0.3287 0.4646 0.6145 0.034 Uiso 1 1 calc R . .
H51B H 0.3889 0.4419 0.6361 0.034 Uiso 1 1 calc R . .
N52 N 0.34859(13) 0.30727(13) 0.55866(17) 0.0223(7) Uani 1 1 d U . .
N53 N 0.37879(17) 0.18123(14) 0.5001(2) 0.0366(9) Uani 1 1 d U . .
H53A H 0.3601 0.1556 0.4720 0.044 Uiso 1 1 calc R . .
H53B H 0.4151 0.1772 0.5265 0.044 Uiso 1 1 calc R . .
N54 N 0.29820(14) 0.23552(13) 0.46516(18) 0.0256(7) Uani 1 1 d U . .
N55 N 0.26764(15) 0.18905(13) 0.43721(18) 0.0261(7) Uani 1 1 d U . .
N56 N 0.2245(2) 0.23307(15) 0.3315(2) 0.0461(11) Uani 1 1 d U . .
H56A H 0.2485 0.2597 0.3449 0.055 Uiso 1 1 calc R . .
H56B H 0.1973 0.2332 0.2895 0.055 Uiso 1 1 calc R . .
N57 N 0.19023(15) 0.11697(13) 0.40682(17) 0.0258(7) Uani 1 1 d U . .
N58 N 0.20756(15) 0.05600(13) 0.51687(18) 0.0274(7) Uani 1 1 d U . .
O1 O -0.01642(12) 0.93131(13) 0.22721(18) 0.0395(8) Uani 1 1 d DU . .
O2 O 0.05605(14) 0.88141(13) 0.21285(19) 0.0446(8) Uani 1 1 d DU . .
O3 O 0.07505(13) 0.93199(12) 0.31407(15) 0.0359(7) Uani 1 1 d DU . .
O4 O 0.05841(14) 0.97400(13) 0.20722(17) 0.0415(8) Uani 1 1 d DU . .
Cl1 Cl 0.04383(4) 0.92941(4) 0.24045(5) 0.0270(2) Uani 1 1 d DU . .
O11 O 0.0146(2) 0.6041(2) -0.0304(2) 0.0958(18) Uani 1 1 d DU . .
O12 O -0.04376(15) 0.61785(15) 0.0358(3) 0.0728(14) Uani 1 1 d DU . .
O13 O 0.02343(16) 0.67934(13) 0.0351(2) 0.0581(11) Uani 1 1 d DU . .
O14 O 0.05329(13) 0.59882(14) 0.09102(18) 0.0453(9) Uani 1 1 d DU . .
Cl11 Cl 0.01169(5) 0.62419(4) 0.03256(6) 0.0348(2) Uani 1 1 d DU . .
O21 O 0.21177(13) 0.35035(11) 0.26516(16) 0.0346(7) Uani 1 1 d DU . .
O22 O 0.17862(16) 0.39065(13) 0.15446(16) 0.0448(8) Uani 1 1 d DU . .
O23 O 0.27442(14) 0.39988(14) 0.2290(2) 0.0503(9) Uani 1 1 d DU . .
O24 O 0.20202(14) 0.44246(11) 0.25435(16) 0.0352(7) Uani 1 1 d DU . .
Cl21 Cl 0.21715(4) 0.39554(4) 0.22635(5) 0.0278(2) Uani 1 1 d DU . .
O31 O -0.0187(2) 0.12440(19) 0.0471(3) 0.0522(15) Uani 0.821(9) 1 d PDU A 1
O32 O 0.0730(2) 0.1512(3) 0.1205(4) 0.0375(16) Uani 0.821(9) 1 d PDU A 1
O33 O -0.0070(2) 0.1771(3) 0.1442(3) 0.0664(18) Uani 0.821(9) 1 d PDU A 1
O34 O 0.0080(2) 0.2123(2) 0.0492(3) 0.0586(16) Uani 0.821(9) 1 d PDU A 1
Cl31 Cl 0.01403(18) 0.16608(14) 0.0899(2) 0.0247(6) Uani 0.821(9) 1 d PDU A 1
O36 O -0.0017(10) 0.2155(7) 0.0860(15) 0.060(5) Uani 0.179(9) 1 d PDU A 2
O37 O -0.0014(8) 0.1344(11) 0.1371(10) 0.054(5) Uani 0.179(9) 1 d PDU A 2
O38 O -0.0089(8) 0.1391(9) 0.0201(9) 0.037(4) Uani 0.179(9) 1 d PDU A 2
O39 O 0.0761(9) 0.1625(13) 0.1078(17) 0.032(5) Uani 0.179(9) 1 d PDU A 2
Cl36 Cl 0.0149(9) 0.1621(7) 0.0876(10) 0.034(3) Uani 0.179(9) 1 d PDU A 2
O41 O 0.35409(13) 0.12933(14) 0.25295(18) 0.0439(8) Uani 1 1 d DU . .
O42 O 0.27597(16) 0.07198(13) 0.2250(2) 0.0513(9) Uani 1 1 d DU . .
O43 O 0.30609(16) 0.11955(15) 0.33088(18) 0.0506(9) Uani 1 1 d DU . .
O44 O 0.26202(13) 0.16387(12) 0.22392(16) 0.0364(7) Uani 1 1 d DU . .
Cl41 Cl 0.29952(5) 0.12084(4) 0.25850(6) 0.0347(2) Uani 1 1 d DU . .
O51 O 0.4807(2) 0.9340(3) 0.7006(4) 0.0621(19) Uani 0.732(8) 1 d PDU B 1
O52 O 0.4356(4) 0.8564(2) 0.7160(4) 0.061(2) Uani 0.732(8) 1 d PDU B 1
O53 O 0.4398(3) 0.9306(3) 0.7852(3) 0.080(2) Uani 0.732(8) 1 d PDU B 1
O54 O 0.3811(3) 0.9314(5) 0.6676(6) 0.053(2) Uani 0.732(8) 1 d PDU B 1
Cl51 Cl 0.43415(19) 0.91200(19) 0.7158(2) 0.0358(7) Uani 0.732(8) 1 d PDU B 1
O56 O 0.4640(7) 0.9091(7) 0.6555(8) 0.062(4) Uani 0.268(8) 1 d PDU B 2
O57 O 0.4659(7) 0.9551(6) 0.7586(9) 0.072(4) Uani 0.268(8) 1 d PDU B 2
O58 O 0.4473(10) 0.8644(7) 0.7447(11) 0.065(5) Uani 0.268(8) 1 d PDU B 2
O59 O 0.3805(8) 0.9222(13) 0.6765(17) 0.053(5) Uani 0.268(8) 1 d PDU B 2
Cl56 Cl 0.4411(7) 0.9139(6) 0.7101(8) 0.060(3) Uani 0.268(8) 1 d PDU B 2
O61 O 0.43147(14) 0.32440(16) 0.4058(3) 0.0688(13) Uani 1 1 d DU . .
O62 O 0.5229(2) 0.2936(2) 0.4669(3) 0.1047(19) Uani 1 1 d DU . .
O63 O 0.4851(3) 0.36175(18) 0.5140(2) 0.0847(15) Uani 1 1 d DU . .
O64 O 0.50713(18) 0.37626(19) 0.4165(2) 0.0710(12) Uani 1 1 d DU . .
Cl61 Cl 0.48650(5) 0.33684(5) 0.45357(6) 0.0406(3) Uani 1 1 d DU . .
O71 O 0.5515(4) 0.1870(3) 0.6120(7) 0.077(3) Uani 0.461(6) 1 d PDU C 1
O72 O 0.5738(4) 0.1010(5) 0.6371(7) 0.090(3) Uani 0.461(6) 1 d PDU C 1
O73 O 0.4785(3) 0.1325(4) 0.6004(6) 0.076(3) Uani 0.461(6) 1 d PDU C 1
O74 O 0.5272(6) 0.1242(6) 0.5234(5) 0.114(3) Uani 0.461(6) 1 d PDU C 1
Cl71 Cl 0.5323(4) 0.1335(3) 0.5954(5) 0.0408(14) Uani 0.461(6) 1 d PDU C 1
O76 O 0.5234(5) 0.1798(3) 0.5666(6) 0.084(3) Uani 0.539(6) 1 d PDU C 2
O77 O 0.5372(5) 0.1279(4) 0.6725(5) 0.097(3) Uani 0.539(6) 1 d PDU C 2
O78 O 0.4960(5) 0.0916(4) 0.5547(6) 0.117(3) Uani 0.539(6) 1 d PDU C 2
O79 O 0.5855(4) 0.1160(4) 0.5984(6) 0.080(3) Uani 0.539(6) 1 d PDU C 2
Cl76 Cl 0.5310(4) 0.1289(3) 0.6016(5) 0.0527(16) Uani 0.539(6) 1 d PDU C 2
C101 C 0.2175(3) 0.9068(3) 0.4286(3) 0.0736(18) Uani 1 1 d DU . .
H10A H 0.2379 0.9331 0.4641 0.110 Uiso 1 1 calc R . .
H10B H 0.2403 0.8745 0.4363 0.110 Uiso 1 1 calc R . .
H10C H 0.1805 0.8989 0.4322 0.110 Uiso 1 1 calc R . .
N101 N 0.2082(2) 0.9278(2) 0.3584(3) 0.0577(12) Uani 1 1 d DU . .
O101 O 0.20292(18) 0.97488(16) 0.3502(2) 0.0671(12) Uani 1 1 d DU . .
O102 O 0.2048(2) 0.89616(18) 0.3123(3) 0.0804(14) Uani 1 1 d DU . .
C111 C 0.4670(3) 0.7877(5) 0.2076(5) 0.124(4) Uani 1 1 d DU . .
H11C H 0.4660 0.8042 0.1638 0.186 Uiso 1 1 calc R . .
H11D H 0.4794 0.7509 0.2091 0.186 Uiso 1 1 calc R . .
H11E H 0.4938 0.8070 0.2477 0.186 Uiso 1 1 calc R . .
N111 N 0.41025(18) 0.78940(18) 0.2106(2) 0.0485(11) Uani 1 1 d DU . .
O111 O 0.37369(16) 0.81565(16) 0.1689(2) 0.0570(10) Uani 1 1 d DU . .
O112 O 0.4028(2) 0.76055(17) 0.2535(3) 0.0748(13) Uani 1 1 d DU . .
C121 C 0.3004(3) 0.8366(3) 0.2658(4) 0.0709(18) Uani 1 1 d DU . .
H12A H 0.2767 0.8632 0.2766 0.106 Uiso 1 1 calc R . .
H12B H 0.3102 0.8486 0.2260 0.106 Uiso 1 1 calc R . .
H12C H 0.3356 0.8312 0.3069 0.106 Uiso 1 1 calc R . .
N121 N 0.26844(18) 0.7862(2) 0.2473(2) 0.0520(11) Uani 1 1 d DU . .
O121 O 0.25487(18) 0.77003(19) 0.1875(2) 0.0674(12) Uani 1 1 d DU . .
O122 O 0.2574(2) 0.7640(2) 0.2924(3) 0.0946(17) Uani 1 1 d DU . .
C131 C 0.1771(2) 0.6570(2) 0.1704(3) 0.0584(14) Uani 1 1 d DU . .
H13C H 0.2005 0.6787 0.2101 0.088 Uiso 1 1 calc R . .
H13D H 0.1662 0.6243 0.1879 0.088 Uiso 1 1 calc R . .
H13E H 0.1426 0.6765 0.1424 0.088 Uiso 1 1 calc R . .
N131 N 0.21004(19) 0.64403(18) 0.1265(3) 0.0534(12) Uani 1 1 d DU . .
O131 O 0.25392(18) 0.61940(18) 0.1532(2) 0.0689(12) Uani 1 1 d DU . .
O132 O 0.1915(2) 0.6587(2) 0.0657(2) 0.0822(15) Uani 1 1 d DU . .
C141 C 0.0077(2) 0.6738(2) 0.2073(3) 0.0548(14) Uani 1 1 d DU . .
H14A H 0.0093 0.6363 0.2194 0.082 Uiso 1 1 calc R . .
H14B H -0.0162 0.6785 0.1576 0.082 Uiso 1 1 calc R . .
H14C H -0.0086 0.6938 0.2364 0.082 Uiso 1 1 calc R . .
N141 N 0.0656(2) 0.69301(16) 0.2198(2) 0.0468(10) Uani 1 1 d DU . .
O141 O 0.07151(19) 0.73293(15) 0.1902(2) 0.0658(12) Uani 1 1 d DU . .
O142 O 0.10621(17) 0.66796(15) 0.25937(19) 0.0536(10) Uani 1 1 d DU . .
C151 C 0.0532(2) 0.48018(18) 0.1482(2) 0.0394(11) Uani 1 1 d DU . .
H15A H 0.0390 0.4986 0.1030 0.059 Uiso 1 1 calc R . .
H15B H 0.0255 0.4531 0.1490 0.059 Uiso 1 1 calc R . .
H15C H 0.0899 0.4634 0.1548 0.059 Uiso 1 1 calc R . .
N151 N 0.06084(16) 0.51836(15) 0.2054(2) 0.0370(9) Uani 1 1 d DU . .
O151 O 0.10824(17) 0.5243(2) 0.2484(2) 0.0829(16) Uani 1 1 d DU . .
O152 O 0.01929(14) 0.54135(13) 0.2068(2) 0.0457(9) Uani 1 1 d DU . .
C161 C 0.0640(2) 0.3184(2) 0.1510(3) 0.0545(14) Uani 1 1 d DU . .
H16C H 0.0878 0.3447 0.1392 0.082 Uiso 1 1 calc R . .
H16D H 0.0406 0.3360 0.1736 0.082 Uiso 1 1 calc R . .
H16E H 0.0391 0.3009 0.1080 0.082 Uiso 1 1 calc R . .
N161 N 0.10126(19) 0.27880(17) 0.1995(2) 0.0479(11) Uani 1 1 d DU . .
O161 O 0.0940(2) 0.26933(18) 0.2537(2) 0.0721(12) Uani 1 1 d DU . .
O162 O 0.13773(17) 0.25764(15) 0.1827(2) 0.0549(10) Uani 1 1 d DU . .
C171 C 0.4548(2) 0.1763(2) 0.3866(3) 0.0590(15) Uani 1 1 d DU . .
H17A H 0.4776 0.1935 0.4310 0.088 Uiso 1 1 calc R . .
H17B H 0.4802 0.1634 0.3634 0.088 Uiso 1 1 calc R . .
H17C H 0.4338 0.1466 0.3961 0.088 Uiso 1 1 calc R . .
N171 N 0.41354(18) 0.21504(17) 0.3400(2) 0.0449(10) Uani 1 1 d DU . .
O171 O 0.42454(16) 0.23414(15) 0.29150(19) 0.0521(9) Uani 1 1 d DU . .
O172 O 0.37085(15) 0.22656(16) 0.3518(2) 0.0542(10) Uani 1 1 d DU . .
C181 C 0.4130(8) 0.4955(8) 0.7884(9) 0.060(3) Uani 0.599(7) 1 d PDU D 1
H18A H 0.4328 0.4641 0.7810 0.090 Uiso 0.599(7) 1 calc PR D 1
H18B H 0.3751 0.4855 0.7876 0.090 Uiso 0.599(7) 1 calc PR D 1
H18C H 0.4353 0.5113 0.8340 0.090 Uiso 0.599(7) 1 calc PR D 1
N181 N 0.4066(3) 0.5340(3) 0.7323(4) 0.0486(18) Uani 0.599(7) 1 d PDU D 1
O181 O 0.3597(6) 0.5520(7) 0.7009(7) 0.067(4) Uani 0.599(7) 1 d PDU D 1
O182 O 0.4486(3) 0.5452(4) 0.7194(5) 0.092(3) Uani 0.599(7) 1 d PDU D 1
C183 C 0.4102(12) 0.4971(13) 0.8060(14) 0.073(6) Uani 0.401(7) 1 d PDU D 2
H18D H 0.4449 0.4992 0.7949 0.109 Uiso 0.401(7) 1 calc PR D 2
H18E H 0.3973 0.4603 0.8025 0.109 Uiso 0.401(7) 1 calc PR D 2
H18F H 0.4186 0.5099 0.8540 0.109 Uiso 0.401(7) 1 calc PR D 2
N183 N 0.3649(5) 0.5299(5) 0.7561(6) 0.057(3) Uani 0.401(7) 1 d PDU D 2
O183 O 0.3286(5) 0.5467(4) 0.7761(6) 0.071(3) Uani 0.401(7) 1 d PDU D 2
O184 O 0.3668(10) 0.5383(10) 0.6991(9) 0.063(4) Uani 0.401(7) 1 d PDU D 2
O201 O 0.16029(18) 0.49466(18) 0.6816(2) 0.0617(11) Uani 1 1 d D . .
H201 H 0.184(2) 0.474(2) 0.710(2) 0.093 Uiso 1 1 d D . .
H202 H 0.155(3) 0.5191(19) 0.706(3) 0.093 Uiso 1 1 d D . .
O211 O 0.31761(18) 0.50896(15) 0.2434(2) 0.0555(11) Uani 1 1 d D . .
H211 H 0.317(3) 0.4759(3) 0.241(4) 0.083 Uiso 1 1 d D . .
H212 H 0.342(2) 0.5190(19) 0.228(3) 0.083 Uiso 1 1 d D . .
O221 O 0.46352(17) 0.45019(17) 0.6021(2) 0.0376(10) Uani 0.754(3) 1 d PU E 1
O231 O 0.4555(9) 0.4932(8) 0.6482(12) 0.033(4) Uani 0.140(6) 1 d PU F 2
O241 O 0.4985(11) 0.4788(10) 0.6744(14) 0.027(4) Uani 0.106(6) 1 d PU G 3
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
N2 Mn1 N42 174.60(12) . .
N2 Mn1 N44 114.39(12) . .
N42 Mn1 N44 70.77(12) . .
N2 Mn1 N1 71.72(12) . .
N42 Mn1 N1 105.59(12) . .
N44 Mn1 N1 107.59(13) . .
N2 Mn1 N41 103.24(12) . .
N42 Mn1 N41 71.69(13) . .
N44 Mn1 N41 142.32(12) . .
N1 Mn1 N41 85.35(13) . .
N2 Mn1 N4 70.66(12) . .
N42 Mn1 N4 112.23(12) . .
N44 Mn1 N4 84.56(12) . .
N1 Mn1 N4 142.16(12) . .
N41 Mn1 N4 107.00(13) . .
N47 Mn2 N7 178.02(13) . .
N47 Mn2 N5 110.03(12) . .
N7 Mn2 N5 70.73(12) . .
N47 Mn2 N45 71.71(12) . .
N7 Mn2 N45 106.71(12) . .
N5 Mn2 N45 82.83(12) . .
N47 Mn2 N9 108.26(12) . .
N7 Mn2 N9 71.11(11) . .
N5 Mn2 N9 141.59(11) . .
N45 Mn2 N9 112.41(12) . .
N47 Mn2 N49 71.07(12) . .
N7 Mn2 N49 110.53(12) . .
N5 Mn2 N49 108.63(12) . .
N45 Mn2 N49 142.76(12) . .
N9 Mn2 N49 80.95(12) . .
N52 Mn3 N12 176.32(12) . .
N52 Mn3 N10 112.63(12) . .
N12 Mn3 N10 70.53(11) . .
N52 Mn3 N54 70.77(12) . .
N12 Mn3 N54 110.23(12) . .
N10 Mn3 N54 110.50(12) . .
N52 Mn3 N14 105.41(12) . .
N12 Mn3 N14 71.42(12) . .
N10 Mn3 N14 141.95(12) . .
N54 Mn3 N14 82.46(12) . .
N52 Mn3 N50 71.05(12) . .
N12 Mn3 N50 108.11(11) . .
N10 Mn3 N50 81.10(12) . .
N54 Mn3 N50 141.63(12) . .
N14 Mn3 N50 111.35(12) . .
N57 Mn4 N17 172.02(12) . .
N57 Mn4 N55 70.30(13) . .
N17 Mn4 N55 114.90(13) . .
N57 Mn4 N15 116.99(12) . .
N17 Mn4 N15 70.28(12) . .
N55 Mn4 N15 84.86(12) . .
N57 Mn4 N58 71.86(13) . .
N17 Mn4 N58 103.15(13) . .
N55 Mn4 N58 141.95(13) . .
N15 Mn4 N58 109.17(12) . .
N57 Mn4 N18 101.77(13) . .
N17 Mn4 N18 71.31(13) . .
N55 Mn4 N18 105.43(13) . .
N15 Mn4 N18 140.99(13) . .
N58 Mn4 N18 85.93(13) . .
N1 C1 C2 123.1(4) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 118.8(4) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 119.6(4) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C3 C4 C5 118.5(4) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
N1 C5 C4 121.8(4) . .
N1 C5 C6 115.4(3) . .
C4 C5 C6 122.8(4) . .
N2 C6 C7 120.9(4) . .
N2 C6 C5 115.0(3) . .
C7 C6 C5 124.1(4) . .
C8 C7 C6 118.8(4) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C7 C8 C9 120.0(4) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C10 C9 C8 117.8(4) . .
C10 C9 H9 121.1 . .
C8 C9 H9 121.1 . .
N2 C10 C9 122.2(4) . .
N2 C10 C11 113.7(3) . .
C9 C10 C11 124.2(4) . .
N4 C11 N3 126.2(4) . .
N4 C11 C10 114.7(3) . .
N3 C11 C10 119.1(4) . .
N5 C12 N6 124.4(4) . .
N5 C12 C13 115.8(3) . .
N6 C12 C13 119.6(3) . .
N7 C13 C14 121.5(4) . .
N7 C13 C12 113.6(3) . .
C14 C13 C12 124.8(4) . .
C13 C14 C15 118.2(4) . .
C13 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
C16 C15 C14 120.1(4) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C17 C16 C15 117.9(4) . .
C17 C16 H16 121.1 . .
C15 C16 H16 121.1 . .
N7 C17 C16 122.4(4) . .
N7 C17 C18 113.3(3) . .
C16 C17 C18 124.3(4) . .
N9 C18 N8 124.6(4) . .
N9 C18 C17 115.7(3) . .
N8 C18 C17 119.6(3) . .
N10 C19 N11 124.4(3) . .
N10 C19 C20 116.0(3) . .
N11 C19 C20 119.5(3) . .
N12 C20 C21 121.8(4) . .
N12 C20 C19 114.2(3) . .
C21 C20 C19 123.9(4) . .
C22 C21 C20 118.6(4) . .
C22 C21 H21 120.7 . .
C20 C21 H21 120.7 . .
C21 C22 C23 119.7(4) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C24 C23 C22 117.7(4) . .
C24 C23 H23 121.1 . .
C22 C23 H23 121.1 . .
N12 C24 C23 122.7(4) . .
N12 C24 C25 114.0(3) . .
C23 C24 C25 123.4(4) . .
N14 C25 N13 124.7(4) . .
N14 C25 C24 116.7(3) . .
N13 C25 C24 118.5(3) . .
N15 C26 N16 126.1(4) . .
N15 C26 C27 114.0(4) . .
N16 C26 C27 119.8(4) . .
N17 C27 C28 121.7(4) . .
N17 C27 C26 114.0(4) . .
C28 C27 C26 124.3(4) . .
C29 C28 C27 117.8(4) . .
C29 C28 H28 121.1 . .
C27 C28 H28 121.1 . .
C30 C29 C28 120.5(4) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C29 C30 C31 118.2(4) . .
C29 C30 H30 120.9 . .
C31 C30 H30 120.9 . .
N17 C31 C30 121.2(4) . .
N17 C31 C32 114.8(4) . .
C30 C31 C32 123.9(4) . .
N18 C32 C33 120.9(5) . .
N18 C32 C31 116.0(4) . .
C33 C32 C31 123.1(4) . .
C34 C33 C32 119.2(5) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
C35 C34 C33 119.4(5) . .
C35 C34 H34 120.3 . .
C33 C34 H34 120.3 . .
C34 C35 C36 118.7(5) . .
C34 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
N18 C36 C35 123.2(5) . .
N18 C36 H36 118.4 . .
C35 C36 H36 118.4 . .
C1 N1 C5 118.2(4) . .
C1 N1 Mn1 124.1(3) . .
C5 N1 Mn1 117.1(3) . .
C6 N2 C10 120.3(3) . .
C6 N2 Mn1 119.3(3) . .
C10 N2 Mn1 120.1(3) . .
C11 N3 H3A 120.0 . .
C11 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
C11 N4 N5 115.0(3) . .
C11 N4 Mn1 118.3(3) . .
N5 N4 Mn1 116.9(2) . .
C12 N5 N4 112.8(3) . .
C12 N5 Mn2 118.6(3) . .
N4 N5 Mn2 121.3(2) . .
C12 N6 H6A 120.0 . .
C12 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C17 N7 C13 119.8(3) . .
C17 N7 Mn2 119.3(3) . .
C13 N7 Mn2 119.8(3) . .
C18 N8 H8A 120.0 . .
C18 N8 H8B 120.0 . .
H8A N8 H8B 120.0 . .
C18 N9 N10 114.0(3) . .
C18 N9 Mn2 117.2(3) . .
N10 N9 Mn2 120.1(2) . .
C19 N10 N9 113.4(3) . .
C19 N10 Mn3 118.2(3) . .
N9 N10 Mn3 122.5(2) . .
C19 N11 H11A 120.0 . .
C19 N11 H11B 120.0 . .
H11A N11 H11B 120.0 . .
C20 N12 C24 119.3(3) . .
C20 N12 Mn3 120.4(2) . .
C24 N12 Mn3 119.5(3) . .
C25 N13 H13A 120.0 . .
C25 N13 H13B 120.0 . .
H13A N13 H13B 120.0 . .
C25 N14 N15 111.4(3) . .
C25 N14 Mn3 115.6(3) . .
N15 N14 Mn3 122.2(2) . .
C26 N15 N14 115.4(3) . .
C26 N15 Mn4 120.4(3) . .
N14 N15 Mn4 119.8(2) . .
C26 N16 H16A 120.0 . .
C26 N16 H16B 120.0 . .
H16A N16 H16B 120.0 . .
C27 N17 C31 120.5(4) . .
C27 N17 Mn4 119.9(3) . .
C31 N17 Mn4 119.4(3) . .
C36 N18 C32 118.6(4) . .
C36 N18 Mn4 124.0(3) . .
C32 N18 Mn4 117.0(3) . .
N41 C41 C42 124.0(4) . .
N41 C41 H41 118.0 . .
C42 C41 H41 118.0 . .
C41 C42 C43 117.8(4) . .
C41 C42 H42 121.1 . .
C43 C42 H42 121.1 . .
C42 C43 C44 119.3(4) . .
C42 C43 H43 120.4 . .
C44 C43 H43 120.4 . .
C45 C44 C43 119.4(4) . .
C45 C44 H44 120.3 . .
C43 C44 H44 120.3 . .
N41 C45 C44 121.5(4) . .
N41 C45 C46 115.6(4) . .
C44 C45 C46 122.8(4) . .
N42 C46 C47 121.1(4) . .
N42 C46 C45 115.0(4) . .
C47 C46 C45 123.8(4) . .
C48 C47 C46 118.5(4) . .
C48 C47 H47 120.7 . .
C46 C47 H47 120.7 . .
C47 C48 C49 120.4(4) . .
C47 C48 H48 119.8 . .
C49 C48 H48 119.8 . .
C50 C49 C48 118.4(4) . .
C50 C49 H49 120.8 . .
C48 C49 H49 120.8 . .
N42 C50 C49 121.7(4) . .
N42 C50 C51 113.6(3) . .
C49 C50 C51 124.6(4) . .
N44 C51 N43 125.3(4) . .
N44 C51 C50 115.4(3) . .
N43 C51 C50 119.3(4) . .
N45 C52 N46 125.3(4) . .
N45 C52 C53 116.3(3) . .
N46 C52 C53 118.4(4) . .
N47 C53 C54 122.0(4) . .
N47 C53 C52 112.9(3) . .
C54 C53 C52 125.0(4) . .
C53 C54 C55 117.9(4) . .
C53 C54 H54 121.0 . .
C55 C54 H54 121.0 . .
C56 C55 C54 120.7(4) . .
C56 C55 H55 119.7 . .
C54 C55 H55 119.7 . .
C55 C56 C57 118.1(4) . .
C55 C56 H56 120.9 . .
C57 C56 H56 120.9 . .
N47 C57 C56 121.4(4) . .
N47 C57 C58 114.4(3) . .
C56 C57 C58 124.0(4) . .
N49 C58 N48 124.1(4) . .
N49 C58 C57 116.2(3) . .
N48 C58 C57 119.3(3) . .
N50 C59 N51 126.7(4) . .
N50 C59 C60 115.8(3) . .
N51 C59 C60 117.4(3) . .
N52 C60 C61 122.2(4) . .
N52 C60 C59 114.1(3) . .
C61 C60 C59 123.7(4) . .
C62 C61 C60 117.6(4) . .
C62 C61 H61 121.2 . .
C60 C61 H61 121.2 . .
C63 C62 C61 120.6(4) . .
C63 C62 H62 119.7 . .
C61 C62 H62 119.7 . .
C62 C63 C64 118.2(4) . .
C62 C63 H63 120.9 . .
C64 C63 H63 120.9 . .
N52 C64 C63 121.6(4) . .
N52 C64 C65 113.6(3) . .
C63 C64 C65 124.8(4) . .
N54 C65 N53 123.6(4) . .
N54 C65 C64 116.7(3) . .
N53 C65 C64 119.6(4) . .
N55 C66 N56 124.4(4) . .
N55 C66 C67 115.3(4) . .
N56 C66 C67 120.3(4) . .
N57 C67 C68 121.8(4) . .
N57 C67 C66 113.5(4) . .
C68 C67 C66 124.7(4) . .
C69 C68 C67 117.6(4) . .
C69 C68 H68 121.2 . .
C67 C68 H68 121.2 . .
C70 C69 C68 120.9(4) . .
C70 C69 H69 119.5 . .
C68 C69 H69 119.5 . .
C69 C70 C71 118.0(4) . .
C69 C70 H70 121.0 . .
C71 C70 H70 121.0 . .
N57 C71 C70 121.5(4) . .
N57 C71 C72 114.9(4) . .
C70 C71 C72 123.6(4) . .
N58 C72 C73 122.1(4) . .
N58 C72 C71 115.4(4) . .
C73 C72 C71 122.6(4) . .
C72 C73 C74 118.8(5) . .
C72 C73 H73 120.6 . .
C74 C73 H73 120.6 . .
C75 C74 C73 119.2(4) . .
C75 C74 H74 120.4 . .
C73 C74 H74 120.4 . .
C74 C75 C76 118.7(5) . .
C74 C75 H75 120.6 . .
C76 C75 H75 120.6 . .
N58 C76 C75 123.0(5) . .
N58 C76 H76 118.5 . .
C75 C76 H76 118.5 . .
C41 N41 C45 118.0(4) . .
C41 N41 Mn1 124.1(3) . .
C45 N41 Mn1 117.3(3) . .
C46 N42 C50 119.9(3) . .
C46 N42 Mn1 120.0(3) . .
C50 N42 Mn1 120.1(3) . .
C51 N43 H43A 120.0 . .
C51 N43 H43B 120.0 . .
H43A N43 H43B 120.0 . .
C51 N44 N45 113.9(3) . .
C51 N44 Mn1 119.8(3) . .
N45 N44 Mn1 121.2(2) . .
C52 N45 N44 112.9(3) . .
C52 N45 Mn2 116.6(3) . .
N44 N45 Mn2 120.4(2) . .
C52 N46 H46A 120.0 . .
C52 N46 H46B 120.0 . .
H46A N46 H46B 120.0 . .
C57 N47 C53 119.6(3) . .
C57 N47 Mn2 120.0(3) . .
C53 N47 Mn2 119.0(3) . .
C58 N48 H48A 120.0 . .
C58 N48 H48B 120.0 . .
H48A N48 H48B 120.0 . .
C58 N49 N50 113.1(3) . .
C58 N49 Mn2 117.4(3) . .
N50 N49 Mn2 123.6(2) . .
C59 N50 N49 114.8(3) . .
C59 N50 Mn3 114.5(3) . .
N49 N50 Mn3 118.5(2) . .
C59 N51 H51A 120.0 . .
C59 N51 H51B 120.0 . .
H51A N51 H51B 120.0 . .
C60 N52 C64 119.5(3) . .
C60 N52 Mn3 119.8(3) . .
C64 N52 Mn3 120.1(3) . .
C65 N53 H53A 120.0 . .
C65 N53 H53B 120.0 . .
H53A N53 H53B 120.0 . .
C65 N54 N55 112.7(3) . .
C65 N54 Mn3 116.8(3) . .
N55 N54 Mn3 119.8(2) . .
C66 N55 N54 116.2(3) . .
C66 N55 Mn4 120.1(3) . .
N54 N55 Mn4 120.3(2) . .
C66 N56 H56A 120.0 . .
C66 N56 H56B 120.0 . .
H56A N56 H56B 120.0 . .
C71 N57 C67 120.2(4) . .
C71 N57 Mn4 119.5(3) . .
C67 N57 Mn4 119.7(3) . .
C76 N58 C72 118.2(4) . .
C76 N58 Mn4 124.0(3) . .
C72 N58 Mn4 117.8(3) . .
O2 Cl1 O3 110.1(2) . .
O2 Cl1 O4 110.8(2) . .
O3 Cl1 O4 109.17(19) . .
O2 Cl1 O1 108.67(19) . .
O3 Cl1 O1 109.4(2) . .
O4 Cl1 O1 108.6(2) . .
O11 Cl11 O14 109.7(2) . .
O11 Cl11 O13 107.9(3) . .
O14 Cl11 O13 109.5(2) . .
O11 Cl11 O12 112.4(3) . .
O14 Cl11 O12 109.8(2) . .
O13 Cl11 O12 107.5(2) . .
O23 Cl21 O21 110.0(2) . .
O23 Cl21 O24 109.5(2) . .
O21 Cl21 O24 110.51(19) . .
O23 Cl21 O22 109.7(2) . .
O21 Cl21 O22 109.49(19) . .
O24 Cl21 O22 107.6(2) . .
O34 Cl31 O33 107.8(4) . .
O34 Cl31 O31 109.9(4) . .
O33 Cl31 O31 109.2(4) . .
O34 Cl31 O32 110.2(4) . .
O33 Cl31 O32 109.4(4) . .
O31 Cl31 O32 110.1(4) . .
O37 Cl36 O36 109.4(17) . .
O37 Cl36 O38 111.3(15) . .
O36 Cl36 O38 110.9(16) . .
O37 Cl36 O39 111.0(16) . .
O36 Cl36 O39 106.1(17) . .
O38 Cl36 O39 107.9(17) . .
O43 Cl41 O42 110.2(2) . .
O43 Cl41 O41 109.6(2) . .
O42 Cl41 O41 109.3(2) . .
O43 Cl41 O44 109.3(2) . .
O42 Cl41 O44 109.7(2) . .
O41 Cl41 O44 108.6(2) . .
O52 Cl51 O54 111.3(6) . .
O52 Cl51 O51 111.6(5) . .
O54 Cl51 O51 110.4(6) . .
O52 Cl51 O53 109.1(5) . .
O54 Cl51 O53 107.2(6) . .
O51 Cl51 O53 107.0(5) . .
O57 Cl56 O58 111.2(14) . .
O57 Cl56 O56 114.0(14) . .
O58 Cl56 O56 108.1(14) . .
O57 Cl56 O59 110.1(16) . .
O58 Cl56 O59 105.8(16) . .
O56 Cl56 O59 107.2(16) . .
O62 Cl61 O63 114.2(3) . .
O62 Cl61 O61 111.7(3) . .
O63 Cl61 O61 112.2(3) . .
O62 Cl61 O64 107.9(3) . .
O63 Cl61 O64 106.3(3) . .
O61 Cl61 O64 103.8(3) . .
O72 Cl71 O73 119.1(10) . .
O72 Cl71 O71 108.0(9) . .
O73 Cl71 O71 104.6(7) . .
O72 Cl71 O74 107.5(9) . .
O73 Cl71 O74 110.3(10) . .
O71 Cl71 O74 106.8(10) . .
O77 Cl76 O78 119.8(9) . .
O77 Cl76 O79 107.4(8) . .
O78 Cl76 O79 100.7(8) . .
O77 Cl76 O76 118.1(9) . .
O78 Cl76 O76 109.0(9) . .
O79 Cl76 O76 97.8(8) . .
N101 C101 H10A 109.5 . .
N101 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
N101 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
O101 N101 O102 124.9(6) . .
O101 N101 C101 117.6(5) . .
O102 N101 C101 117.4(5) . .
N111 C111 H11C 109.5 . .
N111 C111 H11D 109.5 . .
H11C C111 H11D 109.5 . .
N111 C111 H11E 109.5 . .
H11C C111 H11E 109.5 . .
H11D C111 H11E 109.5 . .
O111 N111 O112 124.7(5) . .
O111 N111 C111 119.6(5) . .
O112 N111 C111 115.5(5) . .
N121 C121 H12A 109.5 . .
N121 C121 H12B 109.5 . .
H12A C121 H12B 109.5 . .
N121 C121 H12C 109.5 . .
H12A C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
O122 N121 O121 124.1(6) . .
O122 N121 C121 117.7(6) . .
O121 N121 C121 118.2(5) . .
N131 C131 H13C 109.5 . .
N131 C131 H13D 109.5 . .
H13C C131 H13D 109.5 . .
N131 C131 H13E 109.5 . .
H13C C131 H13E 109.5 . .
H13D C131 H13E 109.5 . .
O131 N131 O132 124.3(5) . .
O131 N131 C131 117.8(5) . .
O132 N131 C131 117.9(5) . .
N141 C141 H14A 109.5 . .
N141 C141 H14B 109.5 . .
H14A C141 H14B 109.5 . .
N141 C141 H14C 109.5 . .
H14A C141 H14C 109.5 . .
H14B C141 H14C 109.5 . .
O141 N141 O142 122.4(5) . .
O141 N141 C141 119.0(5) . .
O142 N141 C141 118.5(4) . .
N151 C151 H15A 109.5 . .
N151 C151 H15B 109.5 . .
H15A C151 H15B 109.5 . .
N151 C151 H15C 109.5 . .
H15A C151 H15C 109.5 . .
H15B C151 H15C 109.5 . .
O151 N151 O152 123.8(4) . .
O151 N151 C151 117.9(4) . .
O152 N151 C151 118.3(4) . .
N161 C161 H16C 109.5 . .
N161 C161 H16D 109.5 . .
H16C C161 H16D 109.5 . .
N161 C161 H16E 109.5 . .
H16C C161 H16E 109.5 . .
H16D C161 H16E 109.5 . .
O161 N161 O162 123.6(5) . .
O161 N161 C161 118.6(5) . .
O162 N161 C161 117.8(5) . .
N171 C171 H17A 109.5 . .
N171 C171 H17B 109.5 . .
H17A C171 H17B 109.5 . .
N171 C171 H17C 109.5 . .
H17A C171 H17C 109.5 . .
H17B C171 H17C 109.5 . .
O172 N171 O171 122.9(4) . .
O172 N171 C171 119.2(5) . .
O171 N171 C171 117.9(4) . .
O181 N181 O182 123.7(10) . .
O181 N181 C181 118.1(11) . .
O182 N181 C181 118.2(9) . .
N183 C183 H18D 109.5 . .
N183 C183 H18E 109.5 . .
H18D C183 H18E 109.5 . .
N183 C183 H18F 109.5 . .
H18D C183 H18F 109.5 . .
H18E C183 H18F 109.5 . .
O184 N183 O183 124.7(14) . .
O184 N183 C183 118.4(15) . .
O183 N183 C183 116.9(14) . .
H201 O201 H202 106.2(9) . .
H211 O211 H212 107.1(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N2 2.221(3) .
Mn1 N42 2.224(3) .
Mn1 N44 2.244(3) .
Mn1 N1 2.255(3) .
Mn1 N41 2.271(4) .
Mn1 N4 2.274(3) .
Mn2 N47 2.208(3) .
Mn2 N7 2.227(3) .
Mn2 N5 2.262(3) .
Mn2 N45 2.268(3) .
Mn2 N9 2.270(3) .
Mn2 N49 2.283(3) .
Mn3 N52 2.215(3) .
Mn3 N12 2.218(3) .
Mn3 N10 2.277(3) .
Mn3 N54 2.283(3) .
Mn3 N14 2.302(3) .
Mn3 N50 2.333(3) .
Mn4 N57 2.226(3) .
Mn4 N17 2.232(4) .
Mn4 N55 2.243(3) .
Mn4 N15 2.244(3) .
Mn4 N58 2.258(4) .
Mn4 N18 2.279(4) .
C1 N1 1.332(5) .
C1 C2 1.379(6) .
C1 H1 0.9500 .
C2 C3 1.362(7) .
C2 H2 0.9500 .
C3 C4 1.386(6) .
C3 H3 0.9500 .
C4 C5 1.389(6) .
C4 H4 0.9500 .
C5 N1 1.350(5) .
C5 C6 1.482(6) .
C6 N2 1.330(5) .
C6 C7 1.392(6) .
C7 C8 1.378(6) .
C7 H7 0.9500 .
C8 C9 1.393(6) .
C8 H8 0.9500 .
C9 C10 1.373(6) .
C9 H9 0.9500 .
C10 N2 1.343(5) .
C10 C11 1.491(5) .
C11 N4 1.306(5) .
C11 N3 1.320(5) .
C12 N5 1.307(5) .
C12 N6 1.331(5) .
C12 C13 1.493(6) .
C13 N7 1.335(5) .
C13 C14 1.383(5) .
C14 C15 1.384(6) .
C14 H14 0.9500 .
C15 C16 1.381(6) .
C15 H15 0.9500 .
C16 C17 1.375(5) .
C16 H16 0.9500 .
C17 N7 1.331(5) .
C17 C18 1.482(5) .
C18 N9 1.309(5) .
C18 N8 1.330(5) .
C19 N10 1.304(5) .
C19 N11 1.339(5) .
C19 C20 1.480(5) .
C20 N12 1.327(5) .
C20 C21 1.383(5) .
C21 C22 1.371(6) .
C21 H21 0.9500 .
C22 C23 1.388(6) .
C22 H22 0.9500 .
C23 C24 1.375(6) .
C23 H23 0.9500 .
C24 N12 1.330(5) .
C24 C25 1.481(5) .
C25 N14 1.306(5) .
C25 N13 1.337(5) .
C26 N15 1.301(5) .
C26 N16 1.321(5) .
C26 C27 1.490(6) .
C27 N17 1.329(5) .
C27 C28 1.384(6) .
C28 C29 1.383(6) .
C28 H28 0.9500 .
C29 C30 1.378(7) .
C29 H29 0.9500 .
C30 C31 1.383(6) .
C30 H30 0.9500 .
C31 N17 1.337(5) .
C31 C32 1.479(6) .
C32 N18 1.342(6) .
C32 C33 1.395(6) .
C33 C34 1.378(8) .
C33 H33 0.9500 .
C34 C35 1.367(8) .
C34 H34 0.9500 .
C35 C36 1.368(7) .
C35 H35 0.9500 .
C36 N18 1.338(6) .
C36 H36 0.9500 .
N3 H3A 0.8800 .
N3 H3B 0.8800 .
N4 N5 1.413(4) .
N6 H6A 0.8800 .
N6 H6B 0.8800 .
N8 H8A 0.8800 .
N8 H8B 0.8800 .
N9 N10 1.406(4) .
N11 H11A 0.8800 .
N11 H11B 0.8800 .
N13 H13A 0.8800 .
N13 H13B 0.8800 .
N14 N15 1.417(4) .
N16 H16A 0.8800 .
N16 H16B 0.8800 .
C41 N41 1.330(6) .
C41 C42 1.374(6) .
C41 H41 0.9500 .
C42 C43 1.380(7) .
C42 H42 0.9500 .
C43 C44 1.382(7) .
C43 H43 0.9500 .
C44 C45 1.378(6) .
C44 H44 0.9500 .
C45 N41 1.352(5) .
C45 C46 1.479(6) .
C46 N42 1.339(5) .
C46 C47 1.389(6) .
C47 C48 1.368(6) .
C47 H47 0.9500 .
C48 C49 1.382(6) .
C48 H48 0.9500 .
C49 C50 1.374(6) .
C49 H49 0.9500 .
C50 N42 1.340(5) .
C50 C51 1.489(5) .
C51 N44 1.302(5) .
C51 N43 1.327(5) .
C52 N45 1.306(5) .
C52 N46 1.331(5) .
C52 C53 1.479(5) .
C53 N47 1.348(5) .
C53 C54 1.374(5) .
C54 C55 1.378(6) .
C54 H54 0.9500 .
C55 C56 1.377(6) .
C55 H55 0.9500 .
C56 C57 1.391(5) .
C56 H56 0.9500 .
C57 N47 1.331(5) .
C57 C58 1.483(5) .
C58 N49 1.307(5) .
C58 N48 1.335(5) .
C59 N50 1.306(5) .
C59 N51 1.330(5) .
C59 C60 1.485(5) .
C60 N52 1.324(5) .
C60 C61 1.389(6) .
C61 C62 1.376(6) .
C61 H61 0.9500 .
C62 C63 1.368(7) .
C62 H62 0.9500 .
C63 C64 1.385(6) .
C63 H63 0.9500 .
C64 N52 1.339(5) .
C64 C65 1.481(6) .
C65 N54 1.304(5) .
C65 N53 1.343(5) .
C66 N55 1.291(5) .
C66 N56 1.330(5) .
C66 C67 1.479(6) .
C67 N57 1.333(5) .
C67 C68 1.385(6) .
C68 C69 1.384(6) .
C68 H68 0.9500 .
C69 C70 1.372(6) .
C69 H69 0.9500 .
C70 C71 1.390(6) .
C70 H70 0.9500 .
C71 N57 1.332(5) .
C71 C72 1.488(6) .
C72 N58 1.346(5) .
C72 C73 1.383(6) .
C73 C74 1.388(7) .
C73 H73 0.9500 .
C74 C75 1.371(7) .
C74 H74 0.9500 .
C75 C76 1.380(6) .
C75 H75 0.9500 .
C76 N58 1.334(6) .
C76 H76 0.9500 .
N43 H43A 0.8800 .
N43 H43B 0.8800 .
N44 N45 1.418(4) .
N46 H46A 0.8800 .
N46 H46B 0.8800 .
N48 H48A 0.8800 .
N48 H48B 0.8800 .
N49 N50 1.403(4) .
N51 H51A 0.8800 .
N51 H51B 0.8800 .
N53 H53A 0.8800 .
N53 H53B 0.8800 .
N54 N55 1.407(5) .
N56 H56A 0.8800 .
N56 H56B 0.8800 .
O1 Cl1 1.438(3) .
O2 Cl1 1.421(3) .
O3 Cl1 1.421(3) .
O4 Cl1 1.433(3) .
O11 Cl11 1.410(4) .
O12 Cl11 1.429(4) .
O13 Cl11 1.425(3) .
O14 Cl11 1.421(3) .
O21 Cl21 1.427(3) .
O22 Cl21 1.439(3) .
O23 Cl21 1.425(3) .
O24 Cl21 1.430(3) .
O31 Cl31 1.424(5) .
O32 Cl31 1.433(5) .
O33 Cl31 1.422(5) .
O34 Cl31 1.413(5) .
O36 Cl36 1.412(14) .
O37 Cl36 1.411(14) .
O38 Cl36 1.414(14) .
O39 Cl36 1.438(14) .
O41 Cl41 1.433(3) .
O42 Cl41 1.433(4) .
O43 Cl41 1.429(3) .
O44 Cl41 1.445(3) .
O51 Cl51 1.429(6) .
O52 Cl51 1.408(6) .
O53 Cl51 1.452(6) .
O54 Cl51 1.423(6) .
O56 Cl56 1.437(12) .
O57 Cl56 1.417(13) .
O58 Cl56 1.418(13) .
O59 Cl56 1.439(13) .
O61 Cl61 1.406(4) .
O62 Cl61 1.388(4) .
O63 Cl61 1.401(4) .
O64 Cl61 1.459(4) .
O71 Cl71 1.439(10) .
O72 Cl71 1.358(10) .
O73 Cl71 1.393(10) .
O74 Cl71 1.450(11) .
O76 Cl76 1.452(9) .
O77 Cl76 1.402(10) .
O78 Cl76 1.403(10) .
O79 Cl76 1.433(10) .
C101 N101 1.467(7) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
N101 O101 1.205(6) .
N101 O102 1.215(6) .
C111 N111 1.450(7) .
C111 H11C 0.9800 .
C111 H11D 0.9800 .
C111 H11E 0.9800 .
N111 O111 1.199(5) .
N111 O112 1.208(5) .
C121 N121 1.482(7) .
C121 H12A 0.9800 .
C121 H12B 0.9800 .
C121 H12C 0.9800 .
N121 O122 1.197(5) .
N121 O121 1.213(6) .
C131 N131 1.463(7) .
C131 H13C 0.9800 .
C131 H13D 0.9800 .
C131 H13E 0.9800 .
N131 O131 1.209(5) .
N131 O132 1.215(5) .
C141 N141 1.464(6) .
C141 H14A 0.9800 .
C141 H14B 0.9800 .
C141 H14C 0.9800 .
N141 O141 1.215(5) .
N141 O142 1.223(5) .
C151 N151 1.474(5) .
C151 H15A 0.9800 .
C151 H15B 0.9800 .
C151 H15C 0.9800 .
N151 O151 1.202(5) .
N151 O152 1.205(4) .
C161 N161 1.479(6) .
C161 H16C 0.9800 .
C161 H16D 0.9800 .
C161 H16E 0.9800 .
N161 O161 1.211(5) .
N161 O162 1.215(5) .
C171 N171 1.491(6) .
C171 H17A 0.9800 .
C171 H17B 0.9800 .
C171 H17C 0.9800 .
N171 O172 1.219(5) .
N171 O171 1.223(5) .
C181 N181 1.469(11) .
C181 H18A 0.9800 .
C181 H18B 0.9800 .
C181 H18C 0.9800 .
N181 O181 1.208(11) .
N181 O182 1.212(8) .
C183 N183 1.476(13) .
C183 H18D 0.9800 .
C183 H18E 0.9800 .
C183 H18F 0.9800 .
N183 O184 1.204(13) .
N183 O183 1.208(10) .
O201 H201 0.842(5) .
O201 H202 0.843(5) .
O211 H211 0.839(5) .
O211 H212 0.839(5) .
