#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:52:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180402 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/71/7207122.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_7207122
loop_
_publ_author_name
'Liu, Chun-Sen'
'Guo, Wei'
'Carolina Sañudo, E.'
'Chen, Min'
'Hu, Min'
'Du, Miao'
'Fang, Shao-Ming'
_publ_section_title
;
 In situ syntheses, crystal structures and magnetic properties of CuII and
 MnII coordination assemblies based on a novel heteroalicyclic
 dicarboxylate tecton and N-donor co-ligands
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              160
_journal_paper_doi               10.1039/c1ce06015e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C54 H40 Cl2 Mn2 N8 O14 S2'
_chemical_formula_weight         1269.84
_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                112.092(4)
_cell_angle_beta                 98.552(4)
_cell_angle_gamma                104.588(4)
_cell_formula_units_Z            2
_cell_length_a                   13.9737(7)
_cell_length_b                   13.9846(6)
_cell_length_c                   16.1404(8)
_cell_measurement_reflns_used    4043
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.2190
_cell_measurement_theta_min      3.0297
_cell_volume                     2722.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.1513
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18224
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.8883
_exptl_absorpt_correction_T_min  0.8417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         9903
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0511
_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)+(0.0256P)²+0.0100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                4409
_reflns_number_total             9903
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1ce06015e.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2722.1(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207122
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
C5 C -0.0364(6) 0.5466(5) -0.1390(5) 0.072(4) Uani 0.663(8) 1 d PD A 1
H5A H -0.0564 0.4722 -0.1451 0.087 Uiso 0.663(8) 1 calc PR A 1
H5B H -0.0893 0.5508 -0.1825 0.087 Uiso 0.663(8) 1 calc PR A 1
C6 C 0.0638(6) 0.5719(5) -0.1648(6) 0.064(3) Uani 0.663(8) 1 d PD A 1
H6A H 0.0573 0.5137 -0.2243 0.077 Uiso 0.663(8) 1 calc PR A 1
H6B H 0.1177 0.5727 -0.1189 0.077 Uiso 0.663(8) 1 calc PR A 1
C5' C 0.0098(14) 0.5471(9) -0.1132(9) 0.072(4) Uani 0.337(8) 1 d PD A 2
H5'1 H 0.0793 0.5519 -0.0883 0.087 Uiso 0.337(8) 1 calc PR A 2
H5'2 H -0.0347 0.4724 -0.1331 0.087 Uiso 0.337(8) 1 calc PR A 2
C6' C 0.0059(11) 0.5729(8) -0.1968(6) 0.064(3) Uani 0.337(8) 1 d PD A 2
H6'1 H -0.0616 0.5758 -0.2177 0.077 Uiso 0.337(8) 1 calc PR A 2
H6'2 H 0.0159 0.5141 -0.2470 0.077 Uiso 0.337(8) 1 calc PR A 2
Mn1 Mn -0.10240(5) 0.96445(6) 0.18684(5) 0.0364(2) Uani 1 1 d . . .
Mn2 Mn 0.25262(5) 1.00006(6) 0.15461(5) 0.0396(2) Uani 1 1 d . . .
C1 C 0.0246(4) 0.8570(4) 0.0735(4) 0.0371(13) Uani 1 1 d . . .
C2 C 0.0362(3) 0.7698(3) -0.0121(3) 0.0343(12) Uani 1 1 d . A .
C3 C 0.1330(4) 0.9090(4) -0.0590(4) 0.0380(13) Uani 1 1 d . . .
C4 C 0.0865(3) 0.7938(4) -0.0695(3) 0.0350(12) Uani 1 1 d . A .
C7 C 0.0472(4) 1.2067(4) 0.3265(4) 0.0508(15) Uani 1 1 d . . .
H7A H 0.0221 1.2241 0.2793 0.061 Uiso 1 1 calc R . .
C8 C 0.1110(4) 1.2929(4) 0.4114(4) 0.0563(15) Uani 1 1 d . . .
H8A H 0.1253 1.3655 0.4210 0.068 Uiso 1 1 calc R . .
C9 C 0.1509(4) 1.2680(5) 0.4784(4) 0.0577(16) Uani 1 1 d . . .
H9A H 0.1933 1.3237 0.5351 0.069 Uiso 1 1 calc R . .
C10 C 0.1290(4) 1.1590(5) 0.4634(4) 0.0517(15) Uani 1 1 d . . .
C11 C 0.1713(4) 1.1249(6) 0.5299(4) 0.0642(18) Uani 1 1 d . . .
H11A H 0.2162 1.1777 0.5866 0.077 Uiso 1 1 calc R . .
C12 C 0.1474(4) 1.0186(6) 0.5121(4) 0.0661(18) Uani 1 1 d . . .
H12A H 0.1776 0.9992 0.5559 0.079 Uiso 1 1 calc R . .
C13 C 0.0771(4) 0.9354(5) 0.4276(4) 0.0506(15) Uani 1 1 d . . .
C14 C 0.0483(5) 0.8247(6) 0.4081(5) 0.0674(18) Uani 1 1 d . . .
H14A H 0.0776 0.8023 0.4500 0.081 Uiso 1 1 calc R . .
C15 C -0.0234(5) 0.7494(5) 0.3272(5) 0.0716(19) Uani 1 1 d . . .
H15A H -0.0435 0.6752 0.3130 0.086 Uiso 1 1 calc R . .
C16 C -0.0659(4) 0.7862(5) 0.2663(4) 0.0578(16) Uani 1 1 d . . .
H16A H -0.1159 0.7343 0.2121 0.069 Uiso 1 1 calc R . .
C17 C 0.0323(4) 0.9638(5) 0.3610(4) 0.0419(13) Uani 1 1 d . . .
C18 C 0.0618(3) 1.0777(4) 0.3780(4) 0.0365(13) Uani 1 1 d . . .
N3 N -0.2189(3) 1.0207(4) 0.2664(3) 0.0449(11) Uani 1 1 d . . .
C20 C -0.2099(4) 1.1223(5) 0.3240(4) 0.0585(16) Uani 1 1 d . . .
H20A H -0.1534 1.1797 0.3312 0.070 Uiso 1 1 calc R . .
C21 C -0.2803(5) 1.1474(6) 0.3740(4) 0.0703(19) Uani 1 1 d . . .
H21A H -0.2719 1.2196 0.4123 0.084 Uiso 1 1 calc R . .
C22 C -0.3607(5) 1.0643(7) 0.3652(4) 0.075(2) Uani 1 1 d . . .
H22A H -0.4077 1.0794 0.3991 0.089 Uiso 1 1 calc R . .
C23 C -0.3754(4) 0.9554(6) 0.3063(4) 0.0607(17) Uani 1 1 d . . .
C24 C -0.4592(5) 0.8635(7) 0.2928(5) 0.080(2) Uani 1 1 d . . .
H24A H -0.5088 0.8745 0.3245 0.097 Uiso 1 1 calc R . .
C25 C -0.4678(5) 0.7628(7) 0.2361(5) 0.077(2) Uani 1 1 d . . .
H25A H -0.5204 0.7040 0.2324 0.092 Uiso 1 1 calc R . .
C26 C -0.3993(4) 0.7424(5) 0.1810(5) 0.0572(16) Uani 1 1 d . . .
C27 C -0.4114(5) 0.6381(6) 0.1123(5) 0.074(2) Uani 1 1 d . . .
H27A H -0.4641 0.5769 0.1044 0.089 Uiso 1 1 calc R . .
C28 C -0.3464(5) 0.6272(5) 0.0579(5) 0.0703(18) Uani 1 1 d . . .
H28A H -0.3559 0.5590 0.0109 0.084 Uiso 1 1 calc R . .
C29 C -0.2650(4) 0.7186(4) 0.0726(4) 0.0551(15) Uani 1 1 d . . .
H29A H -0.2203 0.7097 0.0353 0.066 Uiso 1 1 calc R . .
N4 N -0.2490(3) 0.8177(3) 0.1376(3) 0.0404(11) Uani 1 1 d . . .
C31 C 0.2505(4) 0.7539(5) 0.0948(4) 0.0534(15) Uani 1 1 d . . .
H31A H 0.1925 0.7434 0.1165 0.064 Uiso 1 1 calc R . .
C32 C 0.2752(4) 0.6621(4) 0.0435(4) 0.0609(16) Uani 1 1 d . . .
H32A H 0.2345 0.5923 0.0321 0.073 Uiso 1 1 calc R . .
C33 C 0.3590(5) 0.6760(5) 0.0106(4) 0.0606(16) Uani 1 1 d . . .
H33A H 0.3738 0.6154 -0.0268 0.073 Uiso 1 1 calc R . .
C34 C 0.4230(4) 0.7817(4) 0.0331(4) 0.0461(14) Uani 1 1 d . . .
C35 C 0.5185(5) 0.8036(5) 0.0094(4) 0.0564(16) Uani 1 1 d . . .
H35A H 0.5364 0.7459 -0.0286 0.068 Uiso 1 1 calc R . .
C36 C 0.5815(4) 0.9058(5) 0.0414(4) 0.0511(15) Uani 1 1 d . . .
H36A H 0.6444 0.9180 0.0274 0.061 Uiso 1 1 calc R . .
C37 C 0.5561(4) 0.9969(5) 0.0962(3) 0.0399(13) Uani 1 1 d . . .
C38 C 0.6214(4) 1.1047(5) 0.1337(4) 0.0523(15) Uani 1 1 d . . .
H38A H 0.6868 1.1197 0.1248 0.063 Uiso 1 1 calc R . .
C39 C 0.5912(4) 1.1879(5) 0.1829(4) 0.0577(16) Uani 1 1 d . . .
H39A H 0.6355 1.2599 0.2091 0.069 Uiso 1 1 calc R . .
C40 C 0.4932(4) 1.1639(4) 0.1935(4) 0.0507(14) Uani 1 1 d . . .
H40A H 0.4722 1.2221 0.2254 0.061 Uiso 1 1 calc R . .
C41 C 0.4599(4) 0.9789(4) 0.1144(3) 0.0354(12) Uani 1 1 d . . .
C42 C 0.3940(4) 0.8696(4) 0.0853(3) 0.0369(12) Uani 1 1 d . . .
C43 C 0.2251(4) 1.2214(5) 0.1565(4) 0.0689(18) Uani 1 1 d . . .
H43A H 0.1909 1.1789 0.0938 0.083 Uiso 1 1 calc R . .
C44 C 0.2440(5) 1.3337(6) 0.1933(5) 0.087(2) Uani 1 1 d . . .
H44A H 0.2230 1.3655 0.1559 0.105 Uiso 1 1 calc R . .
C45 C 0.2940(5) 1.3967(5) 0.2858(6) 0.087(2) Uani 1 1 d . . .
H45A H 0.3072 1.4720 0.3114 0.105 Uiso 1 1 calc R . .
C46 C 0.3251(4) 1.3485(5) 0.3415(5) 0.0611(17) Uani 1 1 d . . .
C47 C 0.3755(5) 1.4078(5) 0.4377(5) 0.077(2) Uani 1 1 d . . .
H47A H 0.3876 1.4828 0.4666 0.092 Uiso 1 1 calc R . .
C48 C 0.4056(4) 1.3582(6) 0.4875(5) 0.075(2) Uani 1 1 d . . .
H48A H 0.4413 1.4000 0.5498 0.090 Uiso 1 1 calc R . .
C49 C 0.3847(4) 1.2422(5) 0.4477(4) 0.0578(16) Uani 1 1 d . . .
C50 C 0.4129(4) 1.1840(7) 0.4958(4) 0.0727(19) Uani 1 1 d . . .
H50A H 0.4510 1.2216 0.5577 0.087 Uiso 1 1 calc R . .
C51 C 0.3851(5) 1.0742(6) 0.4528(5) 0.0742(19) Uani 1 1 d . . .
H51A H 0.4014 1.0355 0.4856 0.089 Uiso 1 1 calc R . .
C52 C 0.3320(4) 1.0191(5) 0.3596(5) 0.0601(16) Uani 1 1 d . . .
H52A H 0.3137 0.9432 0.3309 0.072 Uiso 1 1 calc R . .
C53 C 0.3311(4) 1.1804(5) 0.3525(4) 0.0422(14) Uani 1 1 d . . .
C54 C 0.3014(4) 1.2341(4) 0.2987(4) 0.0445(14) Uani 1 1 d . . .
N1 N 0.0211(3) 1.1022(3) 0.3103(3) 0.0400(10) Uani 1 1 d . . .
N2 N -0.0398(3) 0.8902(4) 0.2805(3) 0.0439(11) Uani 1 1 d . . .
C19 C -0.3013(4) 0.9387(5) 0.2574(4) 0.0445(14) Uani 1 1 d . . .
C30 C -0.3155(4) 0.8297(4) 0.1903(4) 0.0426(13) Uani 1 1 d . . .
N5 N 0.3065(3) 0.8550(3) 0.1137(3) 0.0388(10) Uani 1 1 d . . .
N6 N 0.4264(3) 1.0624(3) 0.1608(3) 0.0401(11) Uani 1 1 d . . .
N7 N 0.2537(3) 1.1726(3) 0.2068(3) 0.0470(12) Uani 1 1 d . . .
N8 N 0.3060(3) 1.0695(3) 0.3092(3) 0.0402(11) Uani 1 1 d . . .
O1 O 0.1009(3) 0.9142(3) 0.1431(3) 0.0631(11) Uani 1 1 d . . .
O1W O 0.8822(4) 0.4515(5) 0.3915(3) 0.162(2) Uani 1 1 d . . .
H1W H 0.8393 0.4054 0.4021 0.194 Uiso 1 1 d R . .
H2W H 0.8531 0.4666 0.3502 0.194 Uiso 1 1 d R . .
O2 O -0.0632(3) 0.8621(3) 0.0706(2) 0.0482(9) Uani 1 1 d . . .
O2W O 0.0758(4) 0.5974(5) 0.4616(5) 0.202(3) Uani 1 1 d . . .
H3W H 0.0944 0.5428 0.4578 0.242 Uiso 1 1 d R . .
H4W H 0.0320 0.5785 0.4108 0.242 Uiso 1 1 d R . .
O3 O 0.1946(3) 0.9813(3) 0.0171(2) 0.0541(10) Uani 1 1 d . . .
O4 O 0.1124(3) 0.9240(2) -0.1294(2) 0.0501(9) Uani 1 1 d . . .
O5 O 0.3237(5) 0.6443(5) 0.2830(5) 0.210(3) Uani 1 1 d U . .
O6 O 0.3357(5) 0.8060(5) 0.3943(5) 0.169(2) Uani 1 1 d U . .
O7 O 0.6666(6) 0.4655(5) 0.3273(4) 0.194(3) Uani 1 1 d U . .
O8 O 0.6502(4) 0.6129(4) 0.3065(3) 0.139(2) Uani 1 1 d U . .
O9 O 0.1977(8) 0.7038(9) 0.2961(9) 0.327(6) Uani 1 1 d U . .
O10 O 0.2370(8) 0.6432(6) 0.3812(6) 0.263(4) Uani 1 1 d U . .
O11 O 0.5670(4) 0.4425(4) 0.1898(4) 0.143(2) Uani 1 1 d U . .
O12 O 0.7342(6) 0.5089(7) 0.2220(6) 0.240(4) Uani 1 1 d U . .
S1 S 0.10149(12) 0.70054(11) -0.17224(10) 0.0607(5) Uani 1 1 d D . .
S2 S -0.02938(11) 0.63818(11) -0.02255(11) 0.0601(4) Uani 1 1 d D . .
Cl1 Cl 0.28148(15) 0.69807(15) 0.34332(16) 0.0867(6) Uani 1 1 d . . .
Cl2 Cl 0.6528(2) 0.50797(17) 0.26312(15) 0.1141(8) 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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
C6 C5 S2 113.5(5) . .
C6 C5 H5A 108.9 . .
S2 C5 H5A 108.9 . .
C6 C5 H5B 108.9 . .
S2 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
C5 C6 S1 113.8(5) . .
C5 C6 H6A 108.8 . .
S1 C6 H6A 108.8 . .
C5 C6 H6B 108.8 . .
S1 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
C6' C5' S2 113.0(7) . .
C6' C5' H5'1 109.0 . .
S2 C5' H5'1 109.0 . .
C6' C5' H5'2 109.0 . .
S2 C5' H5'2 109.0 . .
H5'1 C5' H5'2 107.8 . .
C5' C6' S1 112.9(7) . .
C5' C6' H6'1 109.0 . .
S1 C6' H6'1 109.0 . .
C5' C6' H6'2 109.0 . .
S1 C6' H6'2 109.0 . .
H6'1 C6' H6'2 107.8 . .
O4 Mn1 O2 92.52(12) 2_575 .
O4 Mn1 N1 88.94(14) 2_575 .
O2 Mn1 N1 120.52(13) . .
O4 Mn1 N4 114.41(14) 2_575 .
O2 Mn1 N4 84.48(14) . .
N1 Mn1 N4 145.97(15) . .
O4 Mn1 N2 160.50(15) 2_575 .
O2 Mn1 N2 92.41(13) . .
N1 Mn1 N2 72.34(16) . .
N4 Mn1 N2 84.85(15) . .
O4 Mn1 N3 87.03(13) 2_575 .
O2 Mn1 N3 153.22(14) . .
N1 Mn1 N3 86.25(14) . .
N4 Mn1 N3 71.48(15) . .
N2 Mn1 N3 96.89(13) . .
O1 Mn2 O3 85.94(14) . .
O1 Mn2 N7 102.05(14) . .
O3 Mn2 N7 87.80(15) . .
O1 Mn2 N8 95.68(14) . .
O3 Mn2 N8 162.22(14) . .
N7 Mn2 N8 74.53(16) . .
O1 Mn2 N5 96.35(14) . .
O3 Mn2 N5 96.77(13) . .
N7 Mn2 N5 161.32(15) . .
N8 Mn2 N5 100.63(15) . .
O1 Mn2 N6 168.65(14) . .
O3 Mn2 N6 96.10(13) . .
N7 Mn2 N6 89.19(14) . .
N8 Mn2 N6 85.79(13) . .
N5 Mn2 N6 72.34(14) . .
O2 C1 O1 124.3(5) . .
O2 C1 C2 116.3(5) . .
O1 C1 C2 119.3(4) . .
C4 C2 C1 123.0(4) . .
C4 C2 S2 127.3(4) . .
C1 C2 S2 109.7(3) . .
O4 C3 O3 124.0(5) . .
O4 C3 C4 116.6(5) . .
O3 C3 C4 119.3(5) . .
C2 C4 C3 123.6(4) . .
C2 C4 S1 127.1(4) . .
C3 C4 S1 109.1(3) . .
N1 C7 C8 123.4(5) . .
N1 C7 H7A 118.3 . .
C8 C7 H7A 118.3 . .
C9 C8 C7 118.5(6) . .
C9 C8 H8A 120.8 . .
C7 C8 H8A 120.8 . .
C8 C9 C10 120.3(6) . .
C8 C9 H9A 119.9 . .
C10 C9 H9A 119.9 . .
C9 C10 C18 117.9(6) . .
C9 C10 C11 123.9(6) . .
C18 C10 C11 118.2(6) . .
C12 C11 C10 121.6(6) . .
C12 C11 H11A 119.2 . .
C10 C11 H11A 119.2 . .
C11 C12 C13 121.2(6) . .
C11 C12 H12A 119.4 . .
C13 C12 H12A 119.4 . .
C14 C13 C17 117.6(6) . .
C14 C13 C12 122.6(6) . .
C17 C13 C12 119.7(6) . .
C15 C14 C13 119.5(6) . .
C15 C14 H14A 120.2 . .
C13 C14 H14A 120.2 . .
C14 C15 C16 118.6(6) . .
C14 C15 H15A 120.7 . .
C16 C15 H15A 120.7 . .
N2 C16 C15 124.3(6) . .
N2 C16 H16A 117.8 . .
C15 C16 H16A 117.8 . .
N2 C17 C13 123.7(5) . .
N2 C17 C18 117.1(5) . .
C13 C17 C18 119.2(5) . .
N1 C18 C10 122.1(5) . .
N1 C18 C17 117.9(5) . .
C10 C18 C17 120.0(5) . .
C20 N3 C19 117.1(4) . .
C20 N3 Mn1 127.8(4) . .
C19 N3 Mn1 114.9(3) . .
N3 C20 C21 123.8(6) . .
N3 C20 H20A 118.1 . .
C21 C20 H20A 118.1 . .
C22 C21 C20 118.1(6) . .
C22 C21 H21A 121.0 . .
C20 C21 H21A 121.0 . .
C21 C22 C23 121.5(6) . .
C21 C22 H22A 119.2 . .
C23 C22 H22A 119.2 . .
C22 C23 C19 116.1(6) . .
C22 C23 C24 124.6(6) . .
C19 C23 C24 119.3(6) . .
C25 C24 C23 121.2(6) . .
C25 C24 H24A 119.4 . .
C23 C24 H24A 119.4 . .
C24 C25 C26 121.6(6) . .
C24 C25 H25A 119.2 . .
C26 C25 H25A 119.2 . .
C30 C26 C25 119.9(6) . .
C30 C26 C27 116.1(5) . .
C25 C26 C27 123.9(6) . .
C28 C27 C26 120.1(6) . .
C28 C27 H27A 120.0 . .
C26 C27 H27A 120.0 . .
C27 C28 C29 119.7(6) . .
C27 C28 H28A 120.2 . .
C29 C28 H28A 120.2 . .
N4 C29 C28 122.6(5) . .
N4 C29 H29A 118.7 . .
C28 C29 H29A 118.7 . .
C29 N4 C30 118.0(5) . .
C29 N4 Mn1 125.1(3) . .
C30 N4 Mn1 115.9(3) . .
N5 C31 C32 122.7(5) . .
N5 C31 H31A 118.7 . .
C32 C31 H31A 118.7 . .
C33 C32 C31 119.4(5) . .
C33 C32 H32A 120.3 . .
C31 C32 H32A 120.3 . .
C32 C33 C34 119.6(5) . .
C32 C33 H33A 120.2 . .
C34 C33 H33A 120.2 . .
C33 C34 C42 117.8(5) . .
C33 C34 C35 123.0(5) . .
C42 C34 C35 119.2(5) . .
C36 C35 C34 120.3(5) . .
C36 C35 H35A 119.8 . .
C34 C35 H35A 119.8 . .
C35 C36 C37 122.1(5) . .
C35 C36 H36A 118.9 . .
C37 C36 H36A 118.9 . .
C38 C37 C41 117.2(5) . .
C38 C37 C36 123.8(5) . .
C41 C37 C36 119.0(5) . .
C39 C38 C37 120.8(5) . .
C39 C38 H38A 119.6 . .
C37 C38 H38A 119.6 . .
C38 C39 C40 118.5(5) . .
C38 C39 H39A 120.7 . .
C40 C39 H39A 120.7 . .
N6 C40 C39 124.3(5) . .
N6 C40 H40A 117.9 . .
C39 C40 H40A 117.9 . .
N6 C41 C37 122.7(4) . .
N6 C41 C42 117.8(4) . .
C37 C41 C42 119.4(4) . .
N5 C42 C34 122.4(5) . .
N5 C42 C41 117.9(4) . .
C34 C42 C41 119.6(5) . .
N7 C43 C44 122.7(6) . .
N7 C43 H43A 118.7 . .
C44 C43 H43A 118.7 . .
C45 C44 C43 118.9(6) . .
C45 C44 H44A 120.5 . .
C43 C44 H44A 120.5 . .
C44 C45 C46 120.3(6) . .
C44 C45 H45A 119.9 . .
C46 C45 H45A 119.9 . .
C45 C46 C54 116.9(6) . .
C45 C46 C47 123.5(6) . .
C54 C46 C47 119.6(6) . .
C48 C47 C46 121.2(6) . .
C48 C47 H47A 119.4 . .
C46 C47 H47A 119.4 . .
C47 C48 C49 121.8(7) . .
C47 C48 H48A 119.1 . .
C49 C48 H48A 119.1 . .
C50 C49 C53 116.7(6) . .
C50 C49 C48 125.1(7) . .
C53 C49 C48 118.1(6) . .
C51 C50 C49 120.4(6) . .
C51 C50 H50A 119.8 . .
C49 C50 H50A 119.8 . .
C50 C51 C52 119.6(6) . .
C50 C51 H51A 120.2 . .
C52 C51 H51A 120.2 . .
N8 C52 C51 123.1(6) . .
N8 C52 H52A 118.4 . .
C51 C52 H52A 118.4 . .
N8 C53 C49 122.3(5) . .
N8 C53 C54 117.8(5) . .
C49 C53 C54 120.0(5) . .
N7 C54 C46 122.4(5) . .
N7 C54 C53 118.3(5) . .
C46 C54 C53 119.3(6) . .
C7 N1 C18 117.7(5) . .
C7 N1 Mn1 124.6(4) . .
C18 N1 Mn1 117.1(3) . .
C16 N2 C17 116.2(5) . .
C16 N2 Mn1 128.6(4) . .
C17 N2 Mn1 115.2(4) . .
N3 C19 C23 123.3(5) . .
N3 C19 C30 117.5(4) . .
C23 C19 C30 119.1(5) . .
N4 C30 C26 123.5(5) . .
N4 C30 C19 117.8(5) . .
C26 C30 C19 118.6(5) . .
C31 N5 C42 118.0(4) . .
C31 N5 Mn2 125.5(3) . .
C42 N5 Mn2 114.6(3) . .
C40 N6 C41 116.3(4) . .
C40 N6 Mn2 131.1(3) . .
C41 N6 Mn2 112.3(3) . .
C43 N7 C54 118.7(5) . .
C43 N7 Mn2 126.9(4) . .
C54 N7 Mn2 113.8(3) . .
C52 N8 C53 117.8(5) . .
C52 N8 Mn2 127.4(4) . .
C53 N8 Mn2 113.7(3) . .
C1 O1 Mn2 131.1(3) . .
H1W O1W H2W 111.4 . .
C1 O2 Mn1 123.3(3) . .
H3W O2W H4W 107.9 . .
C3 O3 Mn2 138.9(4) . .
C3 O4 Mn1 148.0(3) . 2_575
C4 S1 C6 103.9(3) . .
C4 S1 C6' 103.4(4) . .
C2 S2 C5' 104.0(4) . .
C2 S2 C5 104.2(3) . .
O10 Cl1 O5 113.0(4) . .
O10 Cl1 O9 97.4(6) . .
O5 Cl1 O9 107.7(7) . .
O10 Cl1 O6 119.9(5) . .
O5 Cl1 O6 115.0(4) . .
O9 Cl1 O6 100.4(5) . .
O11 Cl2 O8 111.1(3) . .
O11 Cl2 O7 112.8(4) . .
O8 Cl2 O7 110.1(3) . .
O11 Cl2 O12 104.0(4) . .
O8 Cl2 O12 110.2(5) . .
O7 Cl2 O12 108.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C5 C6 1.514(5) .
C5 S2 1.804(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 S1 1.797(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C5' C6' 1.520(6) .
C5' S2 1.803(9) .
C5' H5'1 0.9700 .
C5' H5'2 0.9700 .
C6' S1 1.799(9) .
C6' H6'1 0.9700 .
C6' H6'2 0.9700 .
Mn1 O4 2.114(3) 2_575
Mn1 O2 2.133(3) .
Mn1 N1 2.253(4) .
Mn1 N4 2.283(4) .
Mn1 N2 2.318(4) .
Mn1 N3 2.329(4) .
Mn2 O1 2.099(3) .
Mn2 O3 2.138(4) .
Mn2 N7 2.232(4) .
Mn2 N8 2.232(4) .
Mn2 N5 2.242(4) .
Mn2 N6 2.337(4) .
C1 O2 1.241(5) .
C1 O1 1.256(6) .
C1 C2 1.523(6) .
C2 C4 1.332(6) .
C2 S2 1.768(4) .
C3 O4 1.237(5) .
C3 O3 1.260(6) .
C3 C4 1.510(6) .
C4 S1 1.763(4) .
C7 N1 1.325(5) .
C7 C8 1.407(7) .
C7 H7A 0.9300 .
C8 C9 1.343(7) .
C8 H8A 0.9300 .
C9 C10 1.393(7) .
C9 H9A 0.9300 .
C10 C18 1.404(7) .
C10 C11 1.438(7) .
C11 C12 1.343(7) .
C11 H11A 0.9300 .
C12 C13 1.419(7) .
C12 H12A 0.9300 .
C13 C14 1.392(7) .
C13 C17 1.397(7) .
C14 C15 1.365(8) .
C14 H14A 0.9300 .
C15 C16 1.394(7) .
C15 H15A 0.9300 .
C16 N2 1.326(6) .
C16 H16A 0.9300 .
C17 N2 1.358(6) .
C17 C18 1.446(6) .
C18 N1 1.352(6) .
N3 C20 1.334(6) .
N3 C19 1.349(6) .
C20 C21 1.391(6) .
C20 H20A 0.9300 .
C21 C22 1.343(8) .
C21 H21A 0.9300 .
C22 C23 1.400(8) .
C22 H22A 0.9300 .
C23 C19 1.406(6) .
C23 C24 1.424(8) .
C24 C25 1.322(8) .
C24 H24A 0.9300 .
C25 C26 1.409(7) .
C25 H25A 0.9300 .
C26 C30 1.405(7) .
C26 C27 1.411(8) .
C27 C28 1.350(7) .
C27 H27A 0.9300 .
C28 C29 1.395(7) .
C28 H28A 0.9300 .
C29 N4 1.323(6) .
C29 H29A 0.9300 .
N4 C30 1.350(5) .
C31 N5 1.323(6) .
C31 C32 1.400(6) .
C31 H31A 0.9300 .
C32 C33 1.357(6) .
C32 H32A 0.9300 .
C33 C34 1.395(7) .
C33 H33A 0.9300 .
C34 C42 1.399(6) .
C34 C35 1.435(7) .
C35 C36 1.326(7) .
C35 H35A 0.9300 .
C36 C37 1.417(6) .
C36 H36A 0.9300 .
C37 C38 1.389(6) .
C37 C41 1.400(6) .
C38 C39 1.346(6) .
C38 H38A 0.9300 .
C39 C40 1.378(6) .
C39 H39A 0.9300 .
C40 N6 1.337(6) .
C40 H40A 0.9300 .
C41 N6 1.366(5) .
C41 C42 1.424(6) .
C42 N5 1.363(5) .
C43 N7 1.320(6) .
C43 C44 1.390(7) .
C43 H43A 0.9300 .
C44 C45 1.373(8) .
C44 H44A 0.9300 .
C45 C46 1.393(8) .
C45 H45A 0.9300 .
C46 C54 1.407(7) .
C46 C47 1.416(8) .
C47 C48 1.331(8) .
C47 H47A 0.9300 .
C48 C49 1.432(8) .
C48 H48A 0.9300 .
C49 C50 1.403(7) .
C49 C53 1.414(7) .
C50 C51 1.345(7) .
C50 H50A 0.9300 .
C51 C52 1.384(8) .
C51 H51A 0.9300 .
C52 N8 1.329(6) .
C52 H52A 0.9300 .
C53 N8 1.361(6) .
C53 C54 1.426(7) .
C54 N7 1.358(6) .
C19 C30 1.440(6) .
O1W H1W 0.8499 .
O1W H2W 0.8501 .
O2W H3W 0.8500 .
O2W H4W 0.8499 .
O4 Mn1 2.114(3) 2_575
O5 Cl1 1.305(5) .
O6 Cl1 1.353(6) .
O7 Cl2 1.387(6) .
O8 Cl2 1.381(4) .
O9 Cl1 1.337(10) .
O10 Cl1 1.255(5) .
O11 Cl2 1.374(5) .
O12 Cl2 1.399(7) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
S2 C5 C6 S1 -66.7(9) . .
S2 C5' C6' S1 68.6(13) . .
O2 C1 C2 C4 110.8(5) . .
O1 C1 C2 C4 -73.0(6) . .
O2 C1 C2 S2 -67.4(5) . .
O1 C1 C2 S2 108.7(4) . .
C1 C2 C4 C3 -3.1(8) . .
S2 C2 C4 C3 174.8(4) . .
C1 C2 C4 S1 -177.7(4) . .
S2 C2 C4 S1 0.2(7) . .
O4 C3 C4 C2 -130.3(5) . .
O3 C3 C4 C2 54.2(7) . .
O4 C3 C4 S1 45.1(5) . .
O3 C3 C4 S1 -130.3(4) . .
N1 C7 C8 C9 2.7(8) . .
C7 C8 C9 C10 -0.1(8) . .
C8 C9 C10 C18 -2.2(7) . .
C8 C9 C10 C11 177.7(5) . .
C9 C10 C11 C12 179.8(5) . .
C18 C10 C11 C12 -0.4(8) . .
C10 C11 C12 C13 -1.7(8) . .
C11 C12 C13 C14 -178.0(5) . .
C11 C12 C13 C17 0.6(8) . .
C17 C13 C14 C15 -1.6(8) . .
C12 C13 C14 C15 177.0(5) . .
C13 C14 C15 C16 -0.1(9) . .
C14 C15 C16 N2 1.5(9) . .
C14 C13 C17 N2 2.4(7) . .
C12 C13 C17 N2 -176.3(4) . .
C14 C13 C17 C18 -178.9(4) . .
C12 C13 C17 C18 2.4(7) . .
C9 C10 C18 N1 2.1(7) . .
C11 C10 C18 N1 -177.8(4) . .
C9 C10 C18 C17 -176.7(4) . .
C11 C10 C18 C17 3.5(7) . .
N2 C17 C18 N1 -4.5(6) . .
C13 C17 C18 N1 176.7(4) . .
N2 C17 C18 C10 174.3(4) . .
C13 C17 C18 C10 -4.5(6) . .
O4 Mn1 N3 C20 -56.4(4) 2_575 .
O2 Mn1 N3 C20 -146.1(4) . .
N1 Mn1 N3 C20 32.8(4) . .
N4 Mn1 N3 C20 -173.4(4) . .
N2 Mn1 N3 C20 104.4(4) . .
O4 Mn1 N3 C19 128.8(3) 2_575 .
O2 Mn1 N3 C19 39.1(5) . .
N1 Mn1 N3 C19 -142.0(4) . .
N4 Mn1 N3 C19 11.8(3) . .
N2 Mn1 N3 C19 -70.3(4) . .
C19 N3 C20 C21 -0.4(8) . .
Mn1 N3 C20 C21 -175.1(4) . .
N3 C20 C21 C22 1.5(9) . .
C20 C21 C22 C23 -1.4(9) . .
C21 C22 C23 C19 0.1(9) . .
C21 C22 C23 C24 -179.3(6) . .
C22 C23 C24 C25 -179.8(6) . .
C19 C23 C24 C25 0.8(9) . .
C23 C24 C25 C26 -5.0(10) . .
C24 C25 C26 C30 4.2(9) . .
C24 C25 C26 C27 -172.9(6) . .
C30 C26 C27 C28 -2.2(8) . .
C25 C26 C27 C28 175.1(5) . .
C26 C27 C28 C29 2.6(9) . .
C27 C28 C29 N4 -1.0(8) . .
C28 C29 N4 C30 -1.0(7) . .
C28 C29 N4 Mn1 167.0(4) . .
O4 Mn1 N4 C29 100.3(4) 2_575 .
O2 Mn1 N4 C29 10.0(4) . .
N1 Mn1 N4 C29 -130.2(4) . .
N2 Mn1 N4 C29 -82.9(4) . .
N3 Mn1 N4 C29 178.1(4) . .
O4 Mn1 N4 C30 -91.5(3) 2_575 .
O2 Mn1 N4 C30 178.2(3) . .
N1 Mn1 N4 C30 38.0(4) . .
N2 Mn1 N4 C30 85.3(3) . .
N3 Mn1 N4 C30 -13.7(3) . .
N5 C31 C32 C33 -0.7(8) . .
C31 C32 C33 C34 4.0(8) . .
C32 C33 C34 C42 -3.4(8) . .
C32 C33 C34 C35 173.2(5) . .
C33 C34 C35 C36 -172.5(5) . .
C42 C34 C35 C36 4.1(8) . .
C34 C35 C36 C37 -2.8(8) . .
C35 C36 C37 C38 177.6(5) . .
C35 C36 C37 C41 -2.4(7) . .
C41 C37 C38 C39 -2.1(7) . .
C36 C37 C38 C39 177.9(5) . .
C37 C38 C39 C40 -1.4(8) . .
C38 C39 C40 N6 2.5(8) . .
C38 C37 C41 N6 4.8(7) . .
C36 C37 C41 N6 -175.2(4) . .
C38 C37 C41 C42 -173.9(4) . .
C36 C37 C41 C42 6.1(7) . .
C33 C34 C42 N5 -0.4(7) . .
C35 C34 C42 N5 -177.2(4) . .
C33 C34 C42 C41 176.4(5) . .
C35 C34 C42 C41 -0.4(7) . .
N6 C41 C42 N5 -6.5(6) . .
C37 C41 C42 N5 172.3(4) . .
N6 C41 C42 C34 176.5(4) . .
C37 C41 C42 C34 -4.7(7) . .
N7 C43 C44 C45 -0.3(10) . .
C43 C44 C45 C46 0.0(10) . .
C44 C45 C46 C54 -0.9(9) . .
C44 C45 C46 C47 -178.8(6) . .
C45 C46 C47 C48 -178.6(6) . .
C54 C46 C47 C48 3.6(9) . .
C46 C47 C48 C49 -3.0(10) . .
C47 C48 C49 C50 -179.2(6) . .
C47 C48 C49 C53 0.5(8) . .
C53 C49 C50 C51 -3.0(8) . .
C48 C49 C50 C51 176.8(5) . .
C49 C50 C51 C52 2.7(9) . .
C50 C51 C52 N8 -0.3(9) . .
C50 C49 C53 N8 1.1(7) . .
C48 C49 C53 N8 -178.7(4) . .
C50 C49 C53 C54 -178.9(4) . .
C48 C49 C53 C54 1.3(7) . .
C45 C46 C54 N7 2.3(8) . .
C47 C46 C54 N7 -179.7(5) . .
C45 C46 C54 C53 -179.7(5) . .
C47 C46 C54 C53 -1.7(8) . .
N8 C53 C54 N7 -2.6(7) . .
C49 C53 C54 N7 177.4(4) . .
N8 C53 C54 C46 179.3(4) . .
C49 C53 C54 C46 -0.6(7) . .
C8 C7 N1 C18 -2.8(7) . .
C8 C7 N1 Mn1 168.2(4) . .
C10 C18 N1 C7 0.4(6) . .
C17 C18 N1 C7 179.2(4) . .
C10 C18 N1 Mn1 -171.3(3) . .
C17 C18 N1 Mn1 7.5(5) . .
O4 Mn1 N1 C7 8.8(4) 2_575 .
O2 Mn1 N1 C7 101.1(4) . .
N4 Mn1 N1 C7 -126.5(4) . .
N2 Mn1 N1 C7 -176.7(4) . .
N3 Mn1 N1 C7 -78.2(4) . .
O4 Mn1 N1 C18 179.9(3) 2_575 .
O2 Mn1 N1 C18 -87.8(3) . .
N4 Mn1 N1 C18 44.6(4) . .
N2 Mn1 N1 C18 -5.6(3) . .
N3 Mn1 N1 C18 92.8(3) . .
C15 C16 N2 C17 -0.9(7) . .
C15 C16 N2 Mn1 179.9(4) . .
C13 C17 N2 C16 -1.1(7) . .
C18 C17 N2 C16 -179.8(4) . .
C13 C17 N2 Mn1 178.2(3) . .
C18 C17 N2 Mn1 -0.6(5) . .
O4 Mn1 N2 C16 -160.9(4) 2_575 .
O2 Mn1 N2 C16 -56.4(4) . .
N1 Mn1 N2 C16 -177.7(4) . .
N4 Mn1 N2 C16 27.9(4) . .
N3 Mn1 N2 C16 98.5(4) . .
O4 Mn1 N2 C17 20.0(6) 2_575 .
O2 Mn1 N2 C17 124.5(3) . .
N1 Mn1 N2 C17 3.2(3) . .
N4 Mn1 N2 C17 -151.3(3) . .
N3 Mn1 N2 C17 -80.7(3) . .
C20 N3 C19 C23 -1.0(7) . .
Mn1 N3 C19 C23 174.4(4) . .
C20 N3 C19 C30 175.6(4) . .
Mn1 N3 C19 C30 -9.0(5) . .
C22 C23 C19 N3 1.1(8) . .
C24 C23 C19 N3 -179.4(5) . .
C22 C23 C19 C30 -175.5(5) . .
C24 C23 C19 C30 4.0(8) . .
C29 N4 C30 C26 1.4(7) . .
Mn1 N4 C30 C26 -167.7(4) . .
C29 N4 C30 C19 -176.5(4) . .
Mn1 N4 C30 C19 14.4(5) . .
C25 C26 C30 N4 -177.2(5) . .
C27 C26 C30 N4 0.2(8) . .
C25 C26 C30 C19 0.7(8) . .
C27 C26 C30 C19 178.0(5) . .
N3 C19 C30 N4 -3.5(7) . .
C23 C19 C30 N4 173.3(4) . .
N3 C19 C30 C26 178.6(5) . .
C23 C19 C30 C26 -4.6(7) . .
C32 C31 N5 C42 -3.1(7) . .
C32 C31 N5 Mn2 160.0(4) . .
C34 C42 N5 C31 3.6(7) . .
C41 C42 N5 C31 -173.3(4) . .
C34 C42 N5 Mn2 -161.3(3) . .
C41 C42 N5 Mn2 21.8(5) . .
O1 Mn2 N5 C31 -2.6(4) . .
O3 Mn2 N5 C31 -89.3(4) . .
N7 Mn2 N5 C31 167.4(5) . .
N8 Mn2 N5 C31 94.4(4) . .
N6 Mn2 N5 C31 176.5(4) . .
O1 Mn2 N5 C42 161.0(3) . .
O3 Mn2 N5 C42 74.4(3) . .
N7 Mn2 N5 C42 -29.0(7) . .
N8 Mn2 N5 C42 -102.0(3) . .
N6 Mn2 N5 C42 -19.9(3) . .
C39 C40 N6 C41 0.1(7) . .
C39 C40 N6 Mn2 -172.3(4) . .
C37 C41 N6 C40 -3.8(6) . .
C42 C41 N6 C40 174.9(4) . .
C37 C41 N6 Mn2 170.0(3) . .
C42 C41 N6 Mn2 -11.2(5) . .
O1 Mn2 N6 C40 -166.4(6) . .
O3 Mn2 N6 C40 93.7(4) . .
N7 Mn2 N6 C40 6.0(4) . .
N8 Mn2 N6 C40 -68.5(4) . .
N5 Mn2 N6 C40 -171.1(5) . .
O1 Mn2 N6 C41 20.9(9) . .
O3 Mn2 N6 C41 -78.9(3) . .
N7 Mn2 N6 C41 -166.6(3) . .
N8 Mn2 N6 C41 118.8(3) . .
N5 Mn2 N6 C41 16.3(3) . .
C44 C43 N7 C54 1.6(8) . .
C44 C43 N7 Mn2 -169.2(4) . .
C46 C54 N7 C43 -2.6(8) . .
C53 C54 N7 C43 179.4(4) . .
C46 C54 N7 Mn2 169.3(4) . .
C53 C54 N7 Mn2 -8.7(6) . .
O1 Mn2 N7 C43 -85.1(5) . .
O3 Mn2 N7 C43 0.3(4) . .
N8 Mn2 N7 C43 -177.8(5) . .
N5 Mn2 N7 C43 105.0(6) . .
N6 Mn2 N7 C43 96.4(4) . .
O1 Mn2 N7 C54 103.7(3) . .
O3 Mn2 N7 C54 -170.9(3) . .
N8 Mn2 N7 C54 11.1(3) . .
N5 Mn2 N7 C54 -66.1(6) . .
N6 Mn2 N7 C54 -74.8(3) . .
C51 C52 N8 C53 -1.5(7) . .
C51 C52 N8 Mn2 165.4(4) . .
C49 C53 N8 C52 1.1(7) . .
C54 C53 N8 C52 -178.9(4) . .
C49 C53 N8 Mn2 -167.6(4) . .
C54 C53 N8 Mn2 12.5(5) . .
O1 Mn2 N8 C52 79.3(4) . .
O3 Mn2 N8 C52 173.7(4) . .
N7 Mn2 N8 C52 -179.8(4) . .
N5 Mn2 N8 C52 -18.3(4) . .
N6 Mn2 N8 C52 -89.4(4) . .
O1 Mn2 N8 C53 -113.4(3) . .
O3 Mn2 N8 C53 -18.9(6) . .
N7 Mn2 N8 C53 -12.4(3) . .
N5 Mn2 N8 C53 149.0(3) . .
N6 Mn2 N8 C53 77.9(3) . .
O2 C1 O1 Mn2 -135.7(4) . .
C2 C1 O1 Mn2 48.4(6) . .
O3 Mn2 O1 C1 15.6(4) . .
N7 Mn2 O1 C1 102.5(5) . .
N8 Mn2 O1 C1 177.8(5) . .
N5 Mn2 O1 C1 -80.8(5) . .
N6 Mn2 O1 C1 -85.2(9) . .
O1 C1 O2 Mn1 -3.0(7) . .
C2 C1 O2 Mn1 172.9(3) . .
O4 Mn1 O2 C1 106.6(3) 2_575 .
N1 Mn1 O2 C1 16.4(4) . .
N4 Mn1 O2 C1 -139.1(4) . .
N2 Mn1 O2 C1 -54.5(4) . .
N3 Mn1 O2 C1 -165.0(3) . .
O4 C3 O3 Mn2 178.0(3) . .
C4 C3 O3 Mn2 -6.9(7) . .
O1 Mn2 O3 C3 -41.9(5) . .
N7 Mn2 O3 C3 -144.2(5) . .
N8 Mn2 O3 C3 -137.9(5) . .
N5 Mn2 O3 C3 54.0(5) . .
N6 Mn2 O3 C3 126.9(5) . .
O3 C3 O4 Mn1 -25.8(9) . 2_575
C4 C3 O4 Mn1 159.0(4) . 2_575
C2 C4 S1 C6 -14.4(6) . .
C3 C4 S1 C6 170.4(4) . .
C2 C4 S1 C6' 15.4(7) . .
C3 C4 S1 C6' -159.8(6) . .
C5 C6 S1 C4 47.7(7) . .
C5 C6 S1 C6' -45.0(7) . .
C5' C6' S1 C4 -49.6(11) . .
C5' C6' S1 C6 44.9(7) . .
C4 C2 S2 C5' 11.4(8) . .
C1 C2 S2 C5' -170.4(7) . .
C4 C2 S2 C5 -12.1(6) . .
C1 C2 S2 C5 166.1(4) . .
C6' C5' S2 C2 -45.6(12) . .
C6' C5' S2 C5 47.7(8) . .
C6 C5 S2 C2 45.1(7) . .
C6 C5 S2 C5' -47.4(9) . .
