#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/74/7017455.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_7017455
loop_
_publ_author_name
'Sham, Kiu-Chor'
'Zheng, Guoli'
'Li, Yinyan'
'Yiu, Shek-Man'
'Kwong, Hoi-Lun'
_publ_section_title
;
 Metallo-macrocycles with labile coordination sites through self assembly:
 Binuclear phenyl bridged bisbipyridine manganese complexes.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12060
_journal_page_last               12062
_journal_paper_doi               10.1039/c1dt11589h
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'C165.8 H168.6 Cl21 Mn4 N16 O36'
_chemical_formula_weight         3925.58
_chemical_name_systematic
;
?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-04-19
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.4376(3)
_cell_length_b                   29.2923(3)
_cell_length_c                   25.2535(3)
_cell_measurement_reflns_used    28707
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      71.4862
_cell_measurement_theta_min      3.4878
_cell_volume                     18077.3(4)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            61660
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.49
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'pyramidal shape'
_exptl_crystal_F_000             8082
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.682
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         16113
_refine_ls_number_restraints     298
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1716P)²+84.6185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2577
_refine_ls_wR_factor_ref         0.2717
_reflns_number_gt                12940
_reflns_number_total             16113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11589h.txt
_cod_data_source_block           011310a_guoli
_cod_original_formula_sum        'C165.80 H168.60 Cl21 Mn4 N16 O36'
_cod_database_code               7017455
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x, -y, -z'
4 '-x, y, -z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, z+1/2'
7 'x+1/2, -y+1/2, -z'
8 '-x+1/2, 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 0.16113(5) 0.23360(4) 0.24254(6) 0.0403(4) Uani 1 1 d . . .
Mn2 Mn 0.40556(7) 0.0000 0.5000 0.0344(4) Uani 1 2 d S . .
Mn3 Mn 0.08403(7) 0.0000 0.5000 0.0372(4) Uani 1 2 d S . .
Cl1 Cl 0.05240(12) 0.22347(11) 0.15547(14) 0.0446(7) Uani 0.65 1 d PDU A 1
Cl1A Cl 0.0888(3) 0.2004(2) 0.1284(3) 0.0511(14) Uani 0.35 1 d PDU B 2
Cl1S Cl 0.29715(15) 1.04712(12) 0.25635(19) 0.0924(11) Uani 1 1 d . . .
Cl2 Cl 0.3356(2) 0.0246(2) 0.3881(2) 0.0663(14) Uani 0.50 1 d PDU C 1
Cl2A Cl 0.29324(19) -0.00055(19) 0.41631(19) 0.0562(11) Uani 0.50 1 d PDU D 2
Cl2S Cl 0.20120(10) 0.99946(10) 0.21909(12) 0.0635(7) Uani 1 1 d . . .
Cl3 Cl 0.13756(18) 0.33364(16) 0.38281(18) 0.0632(10) Uani 0.70 1 d PDU E 1
Cl3A Cl 0.1197(4) 0.3229(3) 0.4031(4) 0.059(2) Uani 0.30 1 d PDU F 2
Cl3S Cl 0.30834(11) 0.95744(10) 0.21325(14) 0.0686(7) Uani 1 1 d . . .
Cl4 Cl 0.13657(13) 0.91331(9) 0.33289(11) 0.0653(7) Uani 1 1 d . . .
Cl4S Cl 0.4434(3) 0.1464(2) 0.2568(3) 0.1346(18) Uiso 1 1 d . . .
Cl5S Cl 0.4799(5) 0.1992(4) 0.1689(5) 0.122(3) Uiso 0.50 1 d P . .
Cl6S Cl -0.04621(14) 0.25939(11) 0.53860(13) 0.0573(7) Uiso 0.80 1 d PD G 3
Cl7S Cl 0.0539(2) 0.20190(19) 0.5480(2) 0.0586(12) Uiso 0.50 1 d PD G 3
Cl8S Cl 0.0624(5) 0.2312(5) 0.5273(6) 0.069(4) Uiso 0.20 1 d PD G 3
Cl9S Cl 0.04523(18) 0.26818(15) 0.46472(17) 0.0438(9) Uiso 0.50 1 d PD G 3
O1 O 0.09764(4) 0.24240(3) 0.30197(4) 0.069(2) Uani 1 1 d . . .
H1A H 0.1114 0.2554 0.3290 0.082 Uiso 1 1 d RD . .
O2 O 0.10465(4) 0.21283(3) 0.17784(4) 0.050(2) Uani 0.65 1 d PRDU A 1
O2A O 0.08923(4) 0.21795(3) 0.18441(4) 0.042(3) Uani 0.35 1 d PRDU B 2
O3 O 0.04312(4) 0.26972(3) 0.15311(4) 0.068(3) Uani 0.65 1 d PRDU A 1
O3A O 0.11620(4) 0.23044(3) 0.09366(4) 0.054(4) Uani 0.35 1 d PRDU B 2
O4 O 0.01191(4) 0.19509(3) 0.18078(4) 0.064(3) Uani 0.65 1 d PRDU A 1
O4A O 0.03424(4) 0.18949(3) 0.11699(4) 0.047(3) Uani 0.35 1 d PRDU B 2
O5 O 0.05139(4) 0.20424(3) 0.10115(4) 0.079(3) Uani 0.65 1 d PRDU A 1
O5A O 0.12026(4) 0.15901(3) 0.13031(4) 0.060(4) Uani 0.35 1 d PRDU B 2
O6 O 0.14472(4) 0.01972(3) 0.56422(4) 0.052(4) Uani 0.40 1 d PRDU H 1
H6A H 0.1312 0.0114 0.5937 0.062 Uiso 0.40 1 d PR I 1
O7 O 0.14981(4) 0.01331(3) 0.55295(4) 0.039(3) Uani 0.60 1 d PRDU H 2
H7C H 0.1327 0.0170 0.5820 0.047 Uiso 0.60 1 d PR J 2
H7D H 0.1725 -0.0084 0.5614 0.059 Uiso 0.60 1 d PRD K 2
O8 O 0.33758(4) 0.00864(3) 0.44403(4) 0.057(3) Uani 0.50 1 d PRDU C 1
O8A O 0.34551(4) 0.01463(3) 0.43520(4) 0.060(3) Uani 0.50 1 d PRDU D 2
O9 O 0.38390(4) 0.03506(3) 0.36914(4) 0.104(4) Uani 0.50 1 d PRDU C 1
O9A O 0.27024(4) -0.03587(3) 0.44863(4) 0.085(4) Uani 0.50 1 d PRDU D 2
O10 O 0.29172(4) 0.05609(3) 0.38710(4) 0.079(4) Uani 0.50 1 d PRDU C 1
O10A O 0.29666(4) -0.02581(3) 0.37023(4) 0.075(4) Uani 0.50 1 d PRDU D 2
O11 O 0.31340(4) -0.01542(3) 0.36025(4) 0.085(4) Uani 0.50 1 d PRDU C 1
O11A O 0.25431(4) 0.03557(3) 0.41696(4) 0.070(3) Uani 0.50 1 d PRDU D 2
O12 O 0.16799(4) 0.29698(3) 0.36028(4) 0.076(3) Uani 0.70 1 d PRDU E 1
O12A O 0.14387(4) 0.28242(3) 0.38377(4) 0.064(4) Uani 0.30 1 d PRDU F 2
O13 O 0.15262(4) 0.37491(3) 0.35712(4) 0.075(3) Uani 0.70 1 d PRDU E 1
O13A O 0.12832(4) 0.36047(3) 0.36736(4) 0.064(4) Uani 0.30 1 d PRDU F 2
O14 O 0.08117(4) 0.32249(3) 0.37160(4) 0.072(3) Uani 0.70 1 d PRDU E 1
O14A O 0.06194(4) 0.31888(3) 0.41066(4) 0.069(4) Uani 0.30 1 d PRDU F 2
O15 O 0.14793(4) 0.33931(3) 0.43829(4) 0.094(3) Uani 0.70 1 d PRDU E 1
O15A O 0.15055(4) 0.32590(3) 0.45098(4) 0.066(4) Uani 0.30 1 d PRDU F 2
O16 O 0.10782(4) 0.90282(3) 0.28447(4) 0.073(2) Uani 1 1 d R . .
O17 O 0.19284(4) 0.91500(3) 0.32419(4) 0.076(2) Uani 1 1 d R . .
O18 O 0.12644(4) 0.88174(3) 0.37458(4) 0.102(4) Uani 1 1 d R . .
O19 O 0.11826(4) 0.95743(3) 0.34933(4) 0.104(4) Uani 1 1 d R . .
N1 N 0.14816(4) 0.30764(3) 0.21940(4) 0.0305(14) Uani 1 1 d R A .
N2 N 0.21847(4) 0.24862(3) 0.17421(4) 0.0367(16) Uani 1 1 d R A .
N3 N 0.23395(4) 0.21572(3) 0.29413(4) 0.0349(15) Uani 1 1 d R A .
N4 N 0.15186(4) 0.15896(3) 0.26749(4) 0.0359(15) Uani 1 1 d R A .
N5 N 0.46845(4) 0.01819(3) 0.56163(4) 0.0408(17) Uani 1 1 d R C .
N6 N 0.39388(4) 0.07520(3) 0.51891(4) 0.0363(15) Uani 1 1 d R C .
N7 N 0.09326(4) 0.07371(3) 0.47224(4) 0.0363(15) Uani 1 1 d R H .
N8 N 0.02014(4) 0.01231(3) 0.43665(4) 0.0397(16) Uani 1 1 d R H .
C1 C 0.20847(4) 0.16208(3) 0.06237(4) 0.091(5) Uani 1 1 d R . .
H1C H 0.2148 0.1443 0.0300 0.136 Uiso 1 1 calc R . .
H1D H 0.2197 0.1938 0.0565 0.136 Uiso 1 1 calc R . .
H1E H 0.1695 0.1612 0.0715 0.136 Uiso 1 1 calc R . .
C1S C 0.26555(4) 0.99307(3) 0.24935(4) 0.053(2) Uani 1 1 d R . .
H1S H 0.2602 0.9796 0.2854 0.064 Uiso 1 1 calc R . .
C2 C 0.24233(4) 0.14142(3) 0.10831(4) 0.072(3) Uani 1 1 d R . .
C2S C 0.48735(4) 0.18053(3) 0.22831(4) 0.112(11) Uiso 0.50 1 d PR . .
C3 C 0.22607(4) 0.09214(3) 0.11551(4) 0.112(6) Uani 1 1 d R . .
H3A H 0.2362 0.0747 0.0839 0.169 Uiso 1 1 calc R . .
H3B H 0.1864 0.0902 0.1209 0.169 Uiso 1 1 calc R . .
H3C H 0.2450 0.0795 0.1464 0.169 Uiso 1 1 calc R . .
C3S C 0.00580(4) 0.23068(3) 0.50181(4) 0.099(5) Uiso 1 1 d RD G 3
C4 C 0.24432(4) 0.16802(3) 0.16176(4) 0.053(2) Uani 1 1 d R A .
H4 H 0.2164 0.1593 0.1889 0.064 Uiso 1 1 calc R . .
C5 C 0.30360(4) 0.14808(3) 0.16982(4) 0.072(3) Uani 1 1 d R . .
H5A H 0.3049 0.1180 0.1877 0.086 Uiso 1 1 calc R . .
H5B H 0.3303 0.1698 0.1851 0.086 Uiso 1 1 calc R . .
C6 C 0.30333(4) 0.14578(3) 0.10745(4) 0.083(4) Uani 1 1 d R . .
H6 H 0.3232 0.1191 0.0920 0.100 Uiso 1 1 calc R . .
C7 C 0.32267(4) 0.19271(3) 0.08751(4) 0.062(3) Uani 1 1 d R . .
H7A H 0.3624 0.1959 0.0944 0.075 Uiso 1 1 calc R . .
H7B H 0.3170 0.1945 0.0488 0.075 Uiso 1 1 calc R . .
C8 C 0.29255(4) 0.23180(3) 0.11395(4) 0.051(2) Uani 1 1 d R A .
C9 C 0.25118(4) 0.21837(3) 0.15136(4) 0.041(2) Uani 1 1 d R . .
C10 C 0.29945(4) 0.27547(3) 0.10449(4) 0.046(2) Uani 1 1 d R . .
H10 H 0.3285 0.2851 0.0821 0.055 Uiso 1 1 calc R . .
C11 C 0.26516(4) 0.30773(3) 0.12667(4) 0.0401(19) Uani 1 1 d R A .
H11 H 0.2694 0.3392 0.1187 0.048 Uiso 1 1 calc R . .
C12 C 0.22439(4) 0.29300(3) 0.16075(4) 0.0344(17) Uani 1 1 d R . .
C13 C 0.18242(4) 0.32481(3) 0.18291(4) 0.0333(17) Uani 1 1 d R A .
C14 C 0.17725(4) 0.37002(3) 0.16512(4) 0.0379(19) Uani 1 1 d R . .
H14 H 0.2035 0.3825 0.1414 0.045 Uiso 1 1 calc R . .
C15 C 0.13395(4) 0.39603(3) 0.18226(4) 0.0376(18) Uani 1 1 d R A .
H15 H 0.1299 0.4264 0.1698 0.045 Uiso 1 1 calc R . .
C16 C 0.09628(4) 0.37826(3) 0.21755(4) 0.0290(15) Uani 1 1 d R . .
C17 C 0.10760(4) 0.33371(3) 0.23612(4) 0.0316(16) Uani 1 1 d R A .
H17 H 0.0842 0.3216 0.2627 0.038 Uiso 1 1 calc R . .
C18 C 0.00000(4) 0.38061(3) 0.24999(4) 0.029(2) Uani 1 2 d SR . .
H18 H 0.0000 0.3482 0.2500 0.035 Uiso 1 2 calc SR . .
C19 C 0.04693(4) 0.40380(3) 0.23477(4) 0.0316(16) Uani 1 1 d R A .
C20 C 0.04689(4) 0.45156(3) 0.23571(4) 0.0364(18) Uani 1 1 d R . .
H20 H 0.0792 0.4678 0.2265 0.044 Uiso 1 1 calc R . .
C21 C 0.00000(4) 0.47533(3) 0.24999(4) 0.039(3) Uani 1 2 d SR . .
H21 H 0.0000 0.5078 0.2500 0.047 Uiso 1 2 calc SR . .
C22 C 0.00000(4) 0.08835(3) 0.24999(4) 0.030(2) Uani 1 2 d SR . .
H22 H 0.0000 0.1208 0.2500 0.036 Uiso 1 2 calc SR . .
C23 C 0.04766(4) 0.06515(3) 0.26427(4) 0.0289(15) Uani 1 1 d R . .
C24 C 0.04705(4) 0.01714(3) 0.26480(4) 0.0341(17) Uani 1 1 d R . .
H24 H 0.0789 0.0008 0.2753 0.041 Uiso 1 1 calc R . .
C25 C 0.00000(4) -0.00671(3) 0.24999(4) 0.037(3) Uani 1 2 d SR . .
H25 H 0.0000 -0.0391 0.2500 0.045 Uiso 1 2 calc SR . .
C26 C 0.10790(4) 0.13344(3) 0.25598(4) 0.0350(17) Uani 1 1 d R . .
H26 H 0.0822 0.1452 0.2313 0.042 Uiso 1 1 calc R . .
C27 C 0.09759(4) 0.09036(3) 0.27818(4) 0.0323(16) Uani 1 1 d R A .
C28 C 0.13772(4) 0.07372(3) 0.31258(4) 0.0348(17) Uani 1 1 d R . .
H28 H 0.1335 0.0443 0.3278 0.042 Uiso 1 1 calc R . .
C29 C 0.18282(4) 0.09915(3) 0.32454(4) 0.0392(19) Uani 1 1 d R A .
H29 H 0.2098 0.0879 0.3483 0.047 Uiso 1 1 calc R . .
C30 C 0.18849(4) 0.14228(3) 0.30106(4) 0.0350(18) Uani 1 1 d R . .
C31 C 0.23799(4) 0.17141(3) 0.31190(4) 0.0390(19) Uani 1 1 d R A .
C32 C 0.28356(4) 0.15496(3) 0.33643(4) 0.052(3) Uani 1 1 d R . .
H32 H 0.2841 0.1248 0.3501 0.062 Uiso 1 1 calc R . .
C33 C 0.33030(4) 0.18342(3) 0.34128(4) 0.053(3) Uani 1 1 d R A .
H33 H 0.3629 0.1721 0.3571 0.064 Uiso 1 1 calc R . .
C34 C 0.32798(4) 0.22746(3) 0.32288(4) 0.053(2) Uani 1 1 d R . .
C35 C 0.27778(4) 0.24299(3) 0.30150(4) 0.0385(19) Uani 1 1 d R A .
C36 C 0.27628(4) 0.29125(3) 0.28362(4) 0.0390(19) Uani 1 1 d R . .
H36 H 0.2409 0.3023 0.2683 0.047 Uiso 1 1 calc R . .
C37 C 0.32948(4) 0.29836(3) 0.24833(4) 0.049(2) Uani 1 1 d R A .
H37A H 0.3412 0.2708 0.2286 0.059 Uiso 1 1 calc R . .
H37B H 0.3282 0.3256 0.2251 0.059 Uiso 1 1 calc R . .
C38 C 0.36051(4) 0.30598(3) 0.30172(4) 0.049(2) Uani 1 1 d R . .
H38 H 0.3908 0.3289 0.3006 0.059 Uiso 1 1 calc R . .
C39 C 0.37500(4) 0.26119(3) 0.32473(4) 0.062(3) Uani 1 1 d R A .
H39A H 0.3864 0.2656 0.3620 0.074 Uiso 1 1 calc R . .
H39B H 0.4065 0.2484 0.3051 0.074 Uiso 1 1 calc R . .
C40 C 0.30502(4) 0.32357(3) 0.32522(4) 0.050(2) Uani 1 1 d R A .
C41 C 0.29427(4) 0.31509(3) 0.38389(4) 0.064(3) Uani 1 1 d R . .
H41A H 0.3057 0.3419 0.4044 0.096 Uiso 1 1 calc R . .
H41B H 0.3151 0.2883 0.3956 0.096 Uiso 1 1 calc R . .
H41C H 0.2551 0.3097 0.3894 0.096 Uiso 1 1 calc R . .
C42 C 0.29147(4) 0.37311(3) 0.31212(4) 0.062(3) Uani 1 1 d R . .
H42A H 0.2528 0.3790 0.3198 0.093 Uiso 1 1 calc R . .
H42B H 0.2986 0.3788 0.2745 0.093 Uiso 1 1 calc R . .
H42C H 0.3143 0.3934 0.3336 0.093 Uiso 1 1 calc R . .
C43 C 0.54667(4) -0.13151(3) 0.54001(4) 0.078(4) Uani 1 1 d R . .
H43A H 0.5360 -0.1297 0.5027 0.116 Uiso 1 1 calc R . .
H43B H 0.5179 -0.1470 0.5602 0.116 Uiso 1 1 calc R . .
H43C H 0.5810 -0.1486 0.5432 0.116 Uiso 1 1 calc R . .
C44 C 0.59292(4) -0.05936(3) 0.52468(4) 0.065(3) Uani 1 1 d R . .
H44A H 0.6309 -0.0669 0.5338 0.098 Uiso 1 1 calc R . .
H44B H 0.5871 -0.0264 0.5287 0.098 Uiso 1 1 calc R . .
H44C H 0.5857 -0.0683 0.4879 0.098 Uiso 1 1 calc R . .
C45 C 0.55447(4) -0.08488(3) 0.56118(4) 0.055(3) Uani 1 1 d R . .
C46 C 0.50350(4) -0.01157(3) 0.58267(4) 0.044(2) Uani 1 1 d R . .
C47 C 0.49658(4) -0.06156(3) 0.57468(4) 0.048(2) Uani 1 1 d R C .
H47 H 0.4652 -0.0709 0.5517 0.058 Uiso 1 1 calc R . .
C48 C 0.49895(4) -0.08452(3) 0.63098(4) 0.057(3) Uani 1 1 d R . .
H48A H 0.4842 -0.1160 0.6324 0.069 Uiso 1 1 calc R . .
H48B H 0.4846 -0.0654 0.6602 0.069 Uiso 1 1 calc R . .
C49 C 0.56454(4) -0.08134(3) 0.62244(4) 0.054(3) Uani 1 1 d R C .
H49 H 0.5859 -0.1072 0.6380 0.065 Uiso 1 1 calc R . .
C50 C 0.58268(4) -0.03519(3) 0.63947(4) 0.061(3) Uani 1 1 d R . .
H50A H 0.6209 -0.0302 0.6278 0.073 Uiso 1 1 calc R . .
H50B H 0.5819 -0.0335 0.6786 0.073 Uiso 1 1 calc R . .
C51 C 0.54663(4) 0.00197(3) 0.61684(4) 0.049(2) Uani 1 1 d R C .
C52 C 0.55284(4) 0.04755(3) 0.62684(4) 0.050(2) Uani 1 1 d R . .
H52 H 0.5828 0.0578 0.6477 0.060 Uiso 1 1 calc R . .
C53 C 0.51573(4) 0.07911(3) 0.60669(4) 0.051(3) Uani 1 1 d R C .
H53 H 0.5190 0.1107 0.6148 0.061 Uiso 1 1 calc R . .
C54 C 0.47345(4) 0.06325(3) 0.57417(4) 0.0386(19) Uani 1 1 d R . .
C55 C 0.43082(4) 0.09364(3) 0.55273(4) 0.0392(19) Uani 1 1 d R C .
C56 C 0.42617(4) 0.13931(3) 0.56805(4) 0.048(2) Uani 1 1 d R . .
H56 H 0.4529 0.1527 0.5905 0.057 Uiso 1 1 calc R . .
C57 C 0.38202(4) 0.16506(3) 0.55008(4) 0.051(3) Uani 1 1 d R C .
H57 H 0.3786 0.1962 0.5602 0.061 Uiso 1 1 calc R . .
C58 C 0.34306(4) 0.14533(3) 0.51736(4) 0.044(2) Uani 1 1 d R . .
C59 C 0.35216(4) 0.10006(3) 0.50262(4) 0.0370(18) Uani 1 1 d R C .
H59 H 0.3266 0.0862 0.4793 0.044 Uiso 1 1 calc R . .
C60 C 0.29309(4) 0.16949(3) 0.49832(4) 0.047(2) Uani 1 1 d R C .
C61 C 0.29298(4) 0.21702(3) 0.49212(4) 0.057(3) Uani 1 1 d R . .
H61 H 0.3252 0.2341 0.4990 0.068 Uiso 1 1 calc R . .
C62 C 0.24480(4) 0.23933(3) 0.47559(4) 0.057(3) Uani 1 1 d R C .
H62 H 0.2443 0.2716 0.4717 0.068 Uiso 1 1 calc R . .
C63 C 0.19999(4) 0.21497(3) 0.46549(4) 0.056(3) Uani 1 1 d R . .
H63 H 0.1680 0.2305 0.4539 0.067 Uiso 1 1 calc R . .
C64 C 0.19793(4) 0.16781(3) 0.47118(4) 0.043(2) Uani 1 1 d R H .
C65 C 0.24541(4) 0.14631(3) 0.48758(4) 0.043(2) Uani 1 1 d R . .
H65 H 0.2451 0.1141 0.4916 0.051 Uiso 1 1 calc R . .
C66 C 0.13598(4) 0.10012(3) 0.48379(4) 0.041(2) Uani 1 1 d R . .
H66 H 0.1603 0.0903 0.5108 0.049 Uiso 1 1 calc R . .
C67 C 0.14709(4) 0.14178(3) 0.45825(4) 0.042(2) Uani 1 1 d R H .
C68 C 0.11013(4) 0.15624(3) 0.42078(4) 0.049(2) Uani 1 1 d R . .
H68 H 0.1156 0.1846 0.4032 0.058 Uiso 1 1 calc R . .
C69 C 0.06571(4) 0.13007(3) 0.40875(4) 0.046(2) Uani 1 1 d R H .
H69 H 0.0398 0.1405 0.3834 0.056 Uiso 1 1 calc R . .
C70 C 0.05816(4) 0.08730(3) 0.43410(4) 0.0382(19) Uani 1 1 d R . .
C71 C 0.01557(4) 0.05510(3) 0.41846(4) 0.042(2) Uani 1 1 d R H .
C72 C -0.02904(4) 0.06819(3) 0.38547(4) 0.046(2) Uani 1 1 d R . .
H72 H -0.0331 0.0992 0.3753 0.056 Uiso 1 1 calc R . .
C73 C -0.06590(4) 0.03666(3) 0.36842(4) 0.050(2) Uani 1 1 d R H .
H73 H -0.0953 0.0454 0.3460 0.061 Uiso 1 1 calc R . .
C74 C -0.06000(4) -0.00771(3) 0.38408(4) 0.050(2) Uani 1 1 d R . .
C75 C -0.01660(4) -0.01841(3) 0.42001(4) 0.044(2) Uani 1 1 d R H .
C76 C -0.01100(4) -0.06736(3) 0.43454(4) 0.053(2) Uani 1 1 d R . .
H76 H 0.0201 -0.0751 0.4587 0.063 Uiso 1 1 calc R . .
C77 C -0.01516(4) -0.09587(3) 0.38298(4) 0.060(3) Uani 1 1 d R H .
H77A H 0.0002 -0.0805 0.3514 0.072 Uiso 1 1 calc R . .
H77B H -0.0009 -0.1274 0.3864 0.072 Uiso 1 1 calc R . .
C78 C -0.07693(4) -0.09244(3) 0.38748(4) 0.072(3) Uani 1 1 d R . .
H78 H -0.0978 -0.1198 0.3750 0.086 Uiso 1 1 calc R . .
C79 C -0.09617(4) -0.04695(3) 0.36548(4) 0.063(3) Uani 1 1 d R H .
H79A H -0.1343 -0.0413 0.3770 0.076 Uiso 1 1 calc R . .
H79B H -0.0958 -0.0482 0.3263 0.076 Uiso 1 1 calc R . .
C80 C -0.06914(4) -0.08861(3) 0.44980(4) 0.068(3) Uani 1 1 d R H .
C81 C -0.06354(4) -0.13561(3) 0.47534(4) 0.090(5) Uani 1 1 d R . .
H81A H -0.0486 -0.1323 0.5112 0.136 Uiso 1 1 calc R . .
H81B H -0.0388 -0.1545 0.4541 0.136 Uiso 1 1 calc R . .
H81C H -0.0996 -0.1502 0.4772 0.136 Uiso 1 1 calc R . .
C82 C -0.10905(4) -0.06012(3) 0.48155(4) 0.077(4) Uani 1 1 d R . .
H82A H -0.1463 -0.0713 0.4755 0.115 Uiso 1 1 calc R . .
H82B H -0.1065 -0.0281 0.4704 0.115 Uiso 1 1 calc R . .
H82C H -0.1002 -0.0625 0.5193 0.115 Uiso 1 1 calc R . .
C83 C 0.20056(4) 0.00373(3) 0.56254(4) 0.057(5) Uani 0.40 1 d PRDU H 1
H83A H 0.2014 -0.0291 0.5698 0.085 Uiso 0.40 1 calc PR L 1
H83B H 0.2222 0.0198 0.5893 0.085 Uiso 0.40 1 calc PR M 1
H83C H 0.2160 0.0096 0.5274 0.085 Uiso 0.40 1 calc PR N 1
H1B H 0.0847 0.2166 0.3110 0.068 Uiso 1 1 d RD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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'
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
O1 Mn1 O2 95.55(6) . .
O1 Mn1 O2A 85.43(5) . .
O1 Mn1 N1 87.98(6) . .
O1 Mn1 N2 160.74(8) . .
O1 Mn1 N3 101.00(7) . .
O1 Mn1 N4 81.51(5) . .
O2 Mn1 O2A 10.7 . .
O2 Mn1 N1 89.18(6) . .
O2 Mn1 N2 82.96(6) . .
O2 Mn1 N3 147.82(8) . .
O2 Mn1 N4 83.07(5) . .
N1 Mn1 O2A 85.45(5) . .
N1 Mn1 N4 166.25(7) . .
N2 Mn1 O2A 91.42(7) . .
N2 Mn1 N1 72.8 . .
N2 Mn1 N3 89.83(5) . .
N2 Mn1 N4 117.18(7) . .
N3 Mn1 O2A 155.05(8) . .
N3 Mn1 N1 118.60(7) . .
N3 Mn1 N4 72.4 . .
N4 Mn1 O2A 84.89(5) . .
O8 Mn2 O8 81.68(7) . 3_556
O8 Mn2 O8A 89.81(8) . 3_556
O8 Mn2 O8A 8.8 3_556 3_556
O8 Mn2 O8A 8.8 . .
O8 Mn2 O8A 89.81(8) 3_556 .
O8 Mn2 N5 95.7 . 3_556
O8 Mn2 N5 159.1 3_556 3_556
O8 Mn2 N5 95.7 3_556 .
O8 Mn2 N5 159.1 . .
O8 Mn2 N6 85.9 . .
O8 Mn2 N6 85.9 3_556 3_556
O8 Mn2 N6 83.2 . 3_556
O8 Mn2 N6 83.2 3_556 .
O8A Mn2 O8A 98.12(8) . 3_556
O8A Mn2 N5 155.1 . .
O8A Mn2 N5 89.3 3_556 .
O8A Mn2 N5 89.3 . 3_556
O8A Mn2 N5 155.1 3_556 3_556
O8A Mn2 N6 83.4 3_556 3_556
O8A Mn2 N6 87.1 . 3_556
O8A Mn2 N6 83.4 . .
O8A Mn2 N6 87.1 3_556 .
N5 Mn2 N5 93.89(8) . 3_556
N5 Mn2 N6 117.4 . 3_556
N5 Mn2 N6 73.2 3_556 3_556
N5 Mn2 N6 117.4 3_556 .
N5 Mn2 N6 73.2 . .
N6 Mn2 N6 165.57(10) . 3_556
O6 Mn3 O6 98.51(8) . 3_556
O6 Mn3 N7 85.1 . .
O6 Mn3 N7 87.5 . 3_556
O6 Mn3 N7 85.1 3_556 3_556
O6 Mn3 N7 87.5 3_556 .
O7 Mn3 O6 8.7 3_556 3_556
O7 Mn3 O6 90.11(8) . 3_556
O7 Mn3 O6 90.11(8) 3_556 .
O7 Mn3 O6 8.7 . .
O7 Mn3 O7 81.82(8) . 3_556
O7 Mn3 N7 86.8 . .
O7 Mn3 N7 86.8 3_556 3_556
O7 Mn3 N7 84.58(5) . 3_556
O7 Mn3 N7 84.58(5) 3_556 .
O7 Mn3 N8 159.4 3_556 3_556
O7 Mn3 N8 96.1 . 3_556
O7 Mn3 N8 96.1 3_556 .
O7 Mn3 N8 159.4 . .
N7 Mn3 N7 168.65(10) . 3_556
N8 Mn3 O6 156.0 3_556 3_556
N8 Mn3 O6 89.2 . 3_556
N8 Mn3 O6 156.0 . .
N8 Mn3 O6 89.2 3_556 .
N8 Mn3 N7 72.6 3_556 3_556
N8 Mn3 N7 72.6 . .
N8 Mn3 N7 115.85(5) 3_556 .
N8 Mn3 N7 115.85(5) . 3_556
N8 Mn3 N8 92.81(8) . 3_556
O2 Cl1 O4 108.2(2) . .
O2 Cl1 O5 107.3(2) . .
O3 Cl1 O2 112.3(2) . .
O3 Cl1 O4 118.3(3) . .
O3 Cl1 O5 109.4(2) . .
O4 Cl1 O5 100.4(2) . .
O3A Cl1A O2A 111.6(4) . .
O3A Cl1A O5A 107.0(4) . .
O4A Cl1A O2A 106.1(4) . .
O4A Cl1A O3A 117.7(5) . .
O4A Cl1A O5A 108.9(4) . .
O5A Cl1A O2A 104.7(4) . .
O9 Cl2 O8 113.0(3) . .
O9 Cl2 O10 121.6(5) . .
O9 Cl2 O11 110.1(3) . .
O10 Cl2 O8 104.3(3) . .
O10 Cl2 O11 103.4(3) . .
O11 Cl2 O8 102.4(4) . .
O9A Cl2A O8A 112.6(3) . .
O10A Cl2A O8A 113.1(3) . .
O10A Cl2A O9A 96.7(4) . .
O10A Cl2A O11A 116.6(3) . .
O11A Cl2A O8A 111.2(4) . .
O11A Cl2A O9A 105.6(3) . .
O12 Cl3 O14 104.4(3) . .
O12 Cl3 O15 112.7(3) . .
O13 Cl3 O12 108.9(3) . .
O13 Cl3 O14 110.5(3) . .
O13 Cl3 O15 107.6(3) . .
O15 Cl3 O14 112.7(3) . .
O12A Cl3A O13A 111.4(7) . .
O12A Cl3A O14A 112.9(7) . .
O12A Cl3A O15A 97.1(5) . .
O14A Cl3A O13A 106.9(5) . .
O15A Cl3A O13A 114.1(7) . .
O15A Cl3A O14A 114.4(7) . .
O17 Cl4 O16 110.7(2) . .
O17 Cl4 O18 108.14(19) . .
O17 Cl4 O19 108.8(2) . .
O18 Cl4 O16 113.8(2) . .
O18 Cl4 O19 108.57(19) . .
O19 Cl4 O16 106.63(18) . .
C2S Cl4S C2S 38.86(15) . 4_655
Cl8S Cl7S C3S 55.1(8) . .
Cl7S Cl8S Cl9S 146.0(12) . .
Cl7S Cl8S C3S 91.3(10) . .
C3S Cl8S Cl9S 58.1(5) . .
C3S Cl9S Cl8S 48.3(4) . .
Mn1 O1 H1A 108.9 . .
Mn1 O1 H1B 110.2 . .
H1A O1 H1B 109.2 . .
Cl1 O2 Mn1 141.68(17) . .
Cl1A O2A Mn1 131.5(2) . .
Mn3 O6 H6A 107.4 . .
Mn3 O6 H7C 101.5 . .
Mn3 O6 H7D 99.8 . .
H6A O6 H7C 12.3 . .
H6A O6 H7D 94.8 . .
H7C O6 H7D 106.6 . .
C83 O6 Mn3 120.9 . .
C83 O6 H6A 107.4 . .
C83 O6 H7C 119.3 . .
C83 O6 H7D 31.7 . .
Mn3 O7 H6A 105.1 . .
Mn3 O7 H7C 101.2 . .
Mn3 O7 H7D 120.1 . .
H6A O7 H7C 11.7 . .
H6A O7 H7D 89.7 . .
H7C O7 H7D 101.2 . .
Cl2 O8 Mn2 132.2(2) . .
Cl2A O8A Mn2 140.1(2) . .
C13 N1 Mn1 116.6 . .
C17 N1 Mn1 125.1 . .
C17 N1 C13 118.1 . .
C9 N2 Mn1 125.1 . .
C9 N2 C12 118.0 . .
C12 N2 Mn1 116.4 . .
C31 N3 Mn1 117.5 . .
C35 N3 Mn1 124.5 . .
C35 N3 C31 117.1 . .
C26 N4 Mn1 123.6 . .
C30 N4 Mn1 117.5 . .
C30 N4 C26 118.3 . .
C46 N5 Mn2 124.0 . .
C46 N5 C54 118.9 . .
C54 N5 Mn2 116.8 . .
C55 N6 Mn2 115.8 . .
C59 N6 Mn2 124.5 . .
C59 N6 C55 119.4 . .
C66 N7 Mn3 124.1 . .
C66 N7 C70 118.9 . .
C70 N7 Mn3 115.8 . .
C71 N8 Mn3 116.7 . .
C75 N8 Mn3 125.2 . .
C75 N8 C71 117.7 . .
H1C C1 H1D 109.5 . .
H1C C1 H1E 109.5 . .
H1D C1 H1E 109.5 . .
C2 C1 H1C 109.5 . .
C2 C1 H1D 109.5 . .
C2 C1 H1E 109.5 . .
Cl1S C1S H1S 108.6 . .
Cl2S C1S Cl1S 109.77(17) . .
Cl2S C1S H1S 108.6 . .
Cl3S C1S Cl1S 109.11(18) . .
Cl3S C1S Cl2S 111.99(15) . .
Cl3S C1S H1S 108.6 . .
C1 C2 C4 118.0 . .
C3 C2 C1 108.9 . .
C3 C2 C4 112.5 . .
C6 C2 C1 119.2 . .
C6 C2 C3 110.2 . .
C6 C2 C4 86.5 . .
Cl4S C2S Cl4S 99.7(4) . 4_655
Cl5S C2S Cl4S 116.2(4) . 4_655
Cl5S C2S Cl4S 123.0(5) . .
C2S C2S Cl4S 54.62(19) 4_655 4_655
C2S C2S Cl4S 86.5(2) 4_655 .
C2S C2S Cl5S 150.3(4) 4_655 .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Cl6S C3S Cl7S 109.7(2) . .
Cl8S C3S Cl6S 114.9(6) . .
Cl8S C3S Cl7S 33.6(6) . .
Cl8S C3S Cl9S 73.6(6) . .
Cl9S C3S Cl6S 112.21(18) . .
Cl9S C3S Cl7S 106.0(2) . .
C2 C4 H4 116.4 . .
C2 C4 C5 87.4 . .
C5 C4 H4 116.4 . .
C9 C4 C2 110.0 . .
C9 C4 H4 116.4 . .
C9 C4 C5 106.4 . .
C4 C5 H5A 114.8 . .
C4 C5 H5B 114.8 . .
C4 C5 C6 83.3 . .
H5A C5 H5B 111.8 . .
C6 C5 H5A 114.8 . .
C6 C5 H5B 114.8 . .
C2 C6 C5 89.6 . .
C2 C6 H6 115.0 . .
C2 C6 C7 112.8 . .
C5 C6 H6 115.0 . .
C7 C6 C5 106.7 . .
C7 C6 H6 115.0 . .
C6 C7 H7A 109.1 . .
C6 C7 H7B 109.1 . .
H7A C7 H7B 107.8 . .
C8 C7 C6 112.4 . .
C8 C7 H7A 109.1 . .
C8 C7 H7B 109.1 . .
C9 C8 C7 115.1 . .
C10 C8 C7 126.4 . .
C10 C8 C9 118.5 . .
N2 C9 C4 120.7 . .
N2 C9 C8 121.8 . .
C8 C9 C4 117.4 . .
C8 C10 H10 119.5 . .
C8 C10 C11 121.0 . .
C11 C10 H10 119.5 . .
C10 C11 H11 120.8 . .
C10 C11 C12 118.4 . .
C12 C11 H11 120.8 . .
N2 C12 C11 122.2 . .
N2 C12 C13 115.6 . .
C11 C12 C13 122.1 . .
N1 C13 C12 116.8 . .
N1 C13 C14 121.1 . .
C14 C13 C12 122.0 . .
C13 C14 H14 120.3 . .
C15 C14 C13 119.4 . .
C15 C14 H14 120.3 . .
C14 C15 H15 119.8 . .
C14 C15 C16 120.5 . .
C16 C15 H15 119.8 . .
C15 C16 C17 115.5 . .
C15 C16 C19 122.7 . .
C17 C16 C19 121.8 . .
N1 C17 C16 125.1 . .
N1 C17 H17 117.5 . .
C16 C17 H17 117.5 . .
C19 C18 H18 119.3 4 .
C19 C18 H18 119.3 . .
C19 C18 C19 121.4 . 4
C18 C19 C16 120.4 . .
C18 C19 C20 119.0 . .
C20 C19 C16 120.6 . .
C19 C20 H20 119.8 . .
C21 C20 C19 120.4 . .
C21 C20 H20 119.8 . .
C20 C21 C20 119.8 . 4
C20 C21 H21 120.1 4 .
C20 C21 H21 120.1 . .
C23 C22 H22 119.1 4 .
C23 C22 H22 119.1 . .
C23 C22 C23 121.7 . 4
C22 C23 C24 118.7 . .
C22 C23 C27 120.7 . .
C24 C23 C27 120.6 . .
C23 C24 H24 119.8 . .
C25 C24 C23 120.4 . .
C25 C24 H24 119.8 . .
C24 C25 C24 120.0 4 .
C24 C25 H25 120.0 . .
C24 C25 H25 120.0 4 .
N4 C26 H26 118.0 . .
N4 C26 C27 124.0 . .
C27 C26 H26 118.0 . .
C26 C27 C23 120.4 . .
C28 C27 C23 123.8 . .
C28 C27 C26 115.8 . .
C27 C28 H28 119.5 . .
C29 C28 C27 120.9 . .
C29 C28 H28 119.5 . .
C28 C29 H29 120.7 . .
C28 C29 C30 118.6 . .
C30 C29 H29 120.7 . .
N4 C30 C29 122.4 . .
N4 C30 C31 116.7 . .
C29 C30 C31 120.9 . .
N3 C31 C30 114.7 . .
C32 C31 N3 122.7 . .
C32 C31 C30 122.6 . .
C31 C32 H32 120.4 . .
C31 C32 C33 119.3 . .
C33 C32 H32 120.4 . .
C32 C33 H33 120.3 . .
C34 C33 C32 119.3 . .
C34 C33 H33 120.3 . .
C33 C34 C35 117.8 . .
C33 C34 C39 124.8 . .
C35 C34 C39 117.3 . .
N3 C35 C34 123.4 . .
N3 C35 C36 120.2 . .
C34 C35 C36 116.3 . .
C35 C36 H36 116.6 . .
C35 C36 C37 106.0 . .
C35 C36 C40 111.0 . .
C37 C36 H36 116.6 . .
C40 C36 H36 116.6 . .
C40 C36 C37 86.0 . .
C36 C37 H37A 114.3 . .
C36 C37 H37B 114.3 . .
H37A C37 H37B 111.4 . .
C38 C37 C36 86.1 . .
C38 C37 H37A 114.3 . .
C38 C37 H37B 114.3 . .
C37 C38 H38 115.5 . .
C37 C38 C40 87.4 . .
C39 C38 C37 109.2 . .
C39 C38 H38 115.5 . .
C39 C38 C40 110.5 . .
C40 C38 H38 115.5 . .
C34 C39 H39A 109.1 . .
C34 C39 H39B 109.1 . .
C38 C39 C34 112.6 . .
C38 C39 H39A 109.1 . .
C38 C39 H39B 109.1 . .
H39A C39 H39B 107.8 . .
C38 C40 C36 86.3 . .
C41 C40 C36 118.2 . .
C41 C40 C38 117.6 . .
C42 C40 C36 109.2 . .
C42 C40 C38 114.7 . .
C42 C40 C41 109.2 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C43 H43A 109.5 . .
C45 C43 H43B 109.5 . .
C45 C43 H43C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C45 C44 H44A 109.5 . .
C45 C44 H44B 109.5 . .
C45 C44 H44C 109.5 . .
C43 C45 C44 108.4 . .
C43 C45 C47 110.8 . .
C43 C45 C49 115.9 . .
C44 C45 C47 117.7 . .
C44 C45 C49 118.0 . .
C49 C45 C47 84.3 . .
N5 C46 C47 121.1 . .
N5 C46 C51 122.5 . .
C51 C46 C47 116.2 . .
C45 C47 H47 115.8 . .
C46 C47 C45 110.3 . .
C46 C47 H47 115.8 . .
C46 C47 C48 107.1 . .
C48 C47 C45 88.7 . .
C48 C47 H47 115.8 . .
C47 C48 H48A 114.7 . .
C47 C48 H48B 114.7 . .
C47 C48 C49 83.8 . .
H48A C48 H48B 111.8 . .
C49 C48 H48A 114.7 . .
C49 C48 H48B 114.7 . .
C45 C49 C48 88.4 . .
C45 C49 H49 114.8 . .
C48 C49 H49 114.8 . .
C50 C49 C45 113.1 . .
C50 C49 C48 108.0 . .
C50 C49 H49 114.8 . .
C49 C50 H50A 109.3 . .
C49 C50 H50B 109.3 . .
C49 C50 C51 111.8 . .
H50A C50 H50B 107.9 . .
C51 C50 H50A 109.3 . .
C51 C50 H50B 109.3 . .
C46 C51 C50 117.5 . .
C52 C51 C46 117.9 . .
C52 C51 C50 124.6 . .
C51 C52 H52 119.7 . .
C51 C52 C53 120.6 . .
C53 C52 H52 119.7 . .
C52 C53 H53 120.8 . .
C52 C53 C54 118.4 . .
C54 C53 H53 120.8 . .
N5 C54 C53 121.6 . .
N5 C54 C55 115.9 . .
C53 C54 C55 122.5 . .
N6 C55 C54 117.5 . .
N6 C55 C56 120.1 . .
C56 C55 C54 122.3 . .
C55 C56 H56 120.3 . .
C57 C56 C55 119.4 . .
C57 C56 H56 120.3 . .
C56 C57 H57 120.0 . .
C58 C57 C56 120.0 . .
C58 C57 H57 120.0 . .
C57 C58 C59 116.5 . .
C57 C58 C60 123.8 . .
C59 C58 C60 119.7 . .
N6 C59 C58 124.4 . .
N6 C59 H59 117.8 . .
C58 C59 H59 117.8 . .
C61 C60 C58 120.6 . .
C65 C60 C58 121.5 . .
C65 C60 C61 117.8 . .
C60 C61 H61 120.2 . .
C60 C61 C62 119.7 . .
C62 C61 H61 120.2 . .
C61 C62 H62 120.2 . .
C63 C62 C61 119.7 . .
C63 C62 H62 120.2 . .
C62 C63 H63 118.6 . .
C62 C63 C64 122.9 . .
C64 C63 H63 118.6 . .
C63 C64 C67 121.0 . .
C65 C64 C63 116.9 . .
C65 C64 C67 122.0 . .
C60 C65 C64 123.0 . .
C60 C65 H65 118.5 . .
C64 C65 H65 118.5 . .
N7 C66 H66 118.2 . .
N7 C66 C67 123.7 . .
C67 C66 H66 118.2 . .
C66 C67 C64 120.2 . .
C68 C67 C64 122.7 . .
C68 C67 C66 117.1 . .
C67 C68 H68 119.9 . .
C69 C68 C67 120.2 . .
C69 C68 H68 119.9 . .
C68 C69 H69 120.0 . .
C68 C69 C70 120.0 . .
C70 C69 H69 120.0 . .
N7 C70 C69 120.0 . .
N7 C70 C71 117.1 . .
C69 C70 C71 122.8 . .
N8 C71 C70 116.9 . .
N8 C71 C72 121.1 . .
C72 C71 C70 122.0 . .
C71 C72 H72 119.7 . .
C73 C72 C71 120.6 . .
C73 C72 H72 119.7 . .
C72 C73 H73 120.5 . .
C72 C73 C74 119.0 . .
C74 C73 H73 120.5 . .
C73 C74 C75 118.1 . .
C73 C74 C79 124.5 . .
C75 C74 C79 117.4 . .
N8 C75 C74 123.3 . .
N8 C75 C76 120.6 . .
C74 C75 C76 115.9 . .
C75 C76 H76 116.1 . .
C75 C76 C77 107.8 . .
C75 C76 C80 110.7 . .
C77 C76 H76 116.1 . .
C77 C76 C80 86.2 . .
C80 C76 H76 116.1 . .
C76 C77 H77A 114.0 . .
C76 C77 H77B 114.0 . .
H77A C77 H77B 111.2 . .
C78 C77 C76 88.1 . .
C78 C77 H77A 114.0 . .
C78 C77 H77B 114.0 . .
C77 C78 H78 115.5 . .
C77 C78 C79 109.8 . .
C77 C78 C80 87.7 . .
C79 C78 H78 115.5 . .
C79 C78 C80 109.7 . .
C80 C78 H78 115.5 . .
C74 C79 H79A 109.3 . .
C74 C79 H79B 109.3 . .
C78 C79 C74 111.7 . .
C78 C79 H79A 109.3 . .
C78 C79 H79B 109.3 . .
H79A C79 H79B 107.9 . .
C78 C80 C76 84.0 . .
C81 C80 C76 111.9 . .
C81 C80 C78 111.4 . .
C82 C80 C76 119.1 . .
C82 C80 C78 119.1 . .
C82 C80 C81 109.3 . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C80 C82 H82A 109.5 . .
C80 C82 H82B 109.5 . .
C80 C82 H82C 109.5 . .
H82A C82 H82B 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
O6 C83 H7D 46.5 . .
H7D C83 H83A 64.8 . .
H7D C83 H83B 136.5 . .
H7D C83 H83C 112.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1740(17) .
Mn1 O2 2.2237(17) .
Mn1 O2A 2.3350(16) .
Mn1 N1 2.2683(15) .
Mn1 N2 2.2660(17) .
Mn1 N3 2.2669(16) .
Mn1 N4 2.2867(15) .
Mn2 O8 2.1958(16) 3_556
Mn2 O8 2.1958(16) .
Mn2 O8A 2.2394(14) 3_556
Mn2 O8A 2.2394(14) .
Mn2 N5 2.2513(15) 3_556
Mn2 N5 2.2513(15) .
Mn2 N6 2.2720 3_556
Mn2 N6 2.2720 .
Mn3 O6 2.2724(15) .
Mn3 O6 2.2724(15) 3_556
Mn3 O7 2.1270(17) .
Mn3 O7 2.1270(17) 3_556
Mn3 N7 2.2813 3_556
Mn3 N7 2.2813 .
Mn3 N8 2.2643(16) 3_556
Mn3 N8 2.2643(16) .
Cl1 O2 1.431(3) .
Cl1 O3 1.375(3) .
Cl1 O4 1.442(3) .
Cl1 O5 1.483(4) .
Cl1A O2A 1.504(7) .
Cl1A O3A 1.412(6) .
Cl1A O4A 1.402(6) .
Cl1A O5A 1.436(7) .
Cl1S C1S 1.770(3) .
Cl2 O8 1.489(6) .
Cl2 O9 1.310(6) .
Cl2 O10 1.414(4) .
Cl2 O11 1.471(6) .
Cl2A O8A 1.434(5) .
Cl2A O9A 1.433(6) .
Cl2A O10A 1.382(5) .
Cl2A O11A 1.423(4) .
Cl2S C1S 1.759(3) .
Cl3 O12 1.425(5) .
Cl3 O13 1.421(5) .
Cl3 O14 1.444(4) .
Cl3 O15 1.434(5) .
Cl3A O12A 1.413(9) .
Cl3A O13A 1.438(10) .
Cl3A O14A 1.430(10) .
Cl3A O15A 1.427(9) .
Cl3S C1S 1.736(3) .
Cl4 O16 1.443(3) .
Cl4 O17 1.394(3) .
Cl4 O18 1.423(3) .
Cl4 O19 1.429(3) .
Cl4S C2S 2.001(6) 4_655
Cl4S C2S 1.635(6) .
Cl5S C2S 1.608(11) .
Cl6S C3S 1.785(3) .
Cl7S Cl8S 1.028(16) .
Cl7S C3S 1.858(5) .
Cl8S Cl9S 1.960(16) .
Cl8S C3S 1.525(13) .
Cl9S C3S 1.736(4) .
O1 H1A 0.8501 .
O1 H1B 0.8499 .
O6 H6A 0.8499 .
O6 H7C 0.5410 .
O6 H7D 1.0695 .
O6 C83 1.4434 .
O7 H6A 1.1264 .
O7 H7C 0.8501 .
O7 H7D 0.8703 .
N1 C13 1.3428 .
N1 C17 1.3206 .
N2 C9 1.3256 .
N2 C12 1.3515 .
N3 C31 1.3769 .
N3 C35 1.3491 .
N4 C26 1.3407 .
N4 C30 1.3262 .
N5 C46 1.3326 .
N5 C54 1.3629 .
N6 C55 1.3550 .
N6 C59 1.3187 .
N7 C66 1.3317 .
N7 C70 1.3498 .
N8 C71 1.3396 .
N8 C75 1.3388 .
C1 H1C 0.9800 .
C1 H1D 0.9800 .
C1 H1E 0.9800 .
C1 C2 1.5482 .
C1S H1S 1.0000 .
C2 C3 1.5082 .
C2 C4 1.5593 .
C2 C6 1.4963 .
C2S Cl4S 2.001(6) 4_655
C2S C2S 1.2578(19) 4_655
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4 1.0000 .
C4 C5 1.5752 .
C4 C9 1.5074 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.5765 .
C6 H6 1.0000 .
C6 C7 1.5384 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.5162 .
C8 C9 1.4385 .
C8 C10 1.3122 .
C10 H10 0.9500 .
C10 C11 1.3816 .
C11 H11 0.9500 .
C11 C12 1.3855 .
C12 C13 1.4944 .
C13 C14 1.4041 .
C14 H14 0.9500 .
C14 C15 1.3739 .
C15 H15 0.9500 .
C15 C16 1.3830 .
C16 C17 1.4140 .
C16 C19 1.4843 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C18 C19 1.3875(16) 4
C18 C19 1.3872 .
C19 C20 1.3992 .
C20 H20 0.9500 .
C20 C21 1.3885 .
C21 C20 1.3888(15) 4
C21 H21 0.9500 .
C22 H22 0.9500 .
C22 C23 1.3959(16) 4
C22 C23 1.3958 .
C23 C24 1.4065 .
C23 C27 1.4689 .
C24 H24 0.9500 .
C24 C25 1.3964 .
C25 C24 1.3964(16) 4
C25 H25 0.9500 .
C26 H26 0.9500 .
C26 C27 1.4036 .
C27 C28 1.3979 .
C28 H28 0.9500 .
C28 C29 1.3641 .
C29 H29 0.9500 .
C29 C30 1.4025 .
C30 C31 1.5054 .
C31 C32 1.3624 .
C32 H32 0.9500 .
C32 C33 1.4194 .
C33 H33 0.9500 .
C33 C34 1.3723 .
C34 C35 1.4154 .
C34 C39 1.5162 .
C35 C36 1.4845 .
C36 H36 1.0000 .
C36 C37 1.5899 .
C36 C40 1.5790 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.5629 .
C38 H38 1.0000 .
C38 C39 1.4780 .
C38 C40 1.5673 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.5251 .
C40 C42 1.5248 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C43 C45 1.4791 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C44 C45 1.5137 .
C45 C47 1.6075 .
C45 C49 1.5699 .
C46 C47 1.4878 .
C46 C51 1.4187 .
C47 H47 1.0000 .
C47 C48 1.5739 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 C49 1.6200 .
C49 H49 1.0000 .
C49 C50 1.4862 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C50 C51 1.5125 .
C51 C52 1.3673 .
C52 H52 0.9500 .
C52 C53 1.3914 .
C53 H53 0.9500 .
C53 C54 1.3992 .
C54 C55 1.4734 .
C55 C56 1.3972 .
C56 H56 0.9500 .
C56 C57 1.3925 .
C57 H57 0.9500 .
C57 C58 1.3868 .
C58 C59 1.3952 .
C58 C60 1.4911 .
C59 H59 0.9500 .
C60 C61 1.4010 .
C60 C65 1.3756 .
C61 H61 0.9500 .
C61 C62 1.4098 .
C62 H62 0.9500 .
C62 C63 1.3317 .
C63 H63 0.9500 .
C63 C64 1.3898 .
C64 C65 1.3836 .
C64 C67 1.4938 .
C65 H65 0.9500 .
C66 H66 0.9500 .
C66 C67 1.4067 .
C67 C68 1.3750 .
C68 H68 0.9500 .
C68 C69 1.3632 .
C69 H69 0.9500 .
C69 C70 1.4190 .
C70 C71 1.4591 .
C71 C72 1.4246 .
C72 H72 0.9500 .
C72 C73 1.3601 .
C73 H73 0.9500 .
C73 C74 1.3662 .
C74 C75 1.4305 .
C74 C79 1.5242 .
C75 C76 1.4864 .
C76 H76 1.0000 .
C76 C77 1.5502 .
C76 C80 1.5983 .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C77 C78 1.5171 .
C78 H78 1.0000 .
C78 C79 1.5183 .
C78 C80 1.5892 .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 C81 1.5265 .
C80 C82 1.5135 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H7D 0.7739 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
