#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:15:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179960 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/54/7025441.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_7025441
loop_
_publ_author_name
'Liu, Dan'
'Zhou, Qi'
'Chen, Yan'
'Yang, Fen'
'Yu, Yang'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Constructing octa- and hexadecanuclear manganese clusters from
 tetrahedral Mn(III)(3)Mn(II) cores bridged by quinquedentate Schiff base
 and versatile azide groups.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5504
_journal_page_last               5508
_journal_paper_doi               10.1039/c000731e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C150 H219 Cl2 Mn16 N45 Na4 O87'
_chemical_formula_sum            'C150 H219 Cl2 Mn16 N45 Na4 O87'
_chemical_formula_weight         5086.60
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.843(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   54.078(10)
_cell_length_b                   12.4891(16)
_cell_length_c                   36.093(5)
_cell_measurement_reflns_used    19411
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      8.52
_cell_volume                     23451(6)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur'
_diffrn_measurement_method       '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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.1481
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            29424
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         8.55
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.5218
_exptl_absorpt_correction_T_min  0.4157
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10432
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1437
_refine_ls_number_reflns         19402
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.0799
_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)+(0.1210P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2259
_reflns_number_gt                9880
_reflns_number_total             19402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000731e.txt
_cod_data_source_block           c2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7025441
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
Mn1 Mn 0.18306(2) 0.04231(8) 1.00672(3) 0.0328(3) Uani 1 1 d U
Mn2 Mn 0.16588(2) 0.28915(8) 1.00123(3) 0.0323(3) Uani 1 1 d .
Mn3 Mn 0.12260(2) 0.11602(11) 1.00300(3) 0.0457(3) Uani 1 1 d U
Mn4 Mn 0.142618(19) 0.13195(9) 0.91688(3) 0.0344(3) Uani 1 1 d .
Mn5 Mn 0.092186(19) 0.46397(9) 0.78237(3) 0.0364(3) Uani 1 1 d .
Mn6 Mn 0.085608(19) 0.22082(9) 0.74674(3) 0.0374(3) Uani 1 1 d .
Mn7 Mn 0.07138(2) 0.43757(9) 0.69162(3) 0.0394(3) Uani 1 1 d .
Mn8 Mn 0.028664(18) 0.36392(9) 0.74579(3) 0.0341(3) Uani 1 1 d .
Cl1 Cl 0.24398(5) 0.1354(3) 0.26895(8) 0.0834(8) Uani 1 1 d D
Na1 Na 0.17126(6) 0.1575(2) 1.08738(8) 0.0471(8) Uani 1 1 d .
Na2 Na 0.13586(5) 0.3782(3) 0.73404(9) 0.0490(8) Uani 1 1 d .
O1 O 0.15773(8) 0.1448(3) 1.00913(13) 0.0311(11) Uani 1 1 d .
O2 O 0.14928(18) -0.0797(7) 1.0041(3) 0.120(3) Uani 1 1 d U
O3 O 0.19244(12) 0.0174(5) 1.13283(16) 0.0620(17) Uani 1 1 d .
O4 O 0.19354(10) 0.0304(4) 1.06099(13) 0.0423(13) Uani 1 1 d .
O5 O 0.17475(8) 0.0404(4) 0.95224(13) 0.0329(11) Uani 1 1 d .
O6 O 0.21539(12) -0.2573(4) 0.9710(2) 0.072(2) Uani 1 1 d .
H6A H 0.2088 -0.3148 0.9629 0.109 Uiso 1 1 calc R
O7 O 0.25540(10) 0.0280(5) 0.98079(17) 0.0574(15) Uani 1 1 d .
H7A H 0.2483 0.0848 0.9728 0.086 Uiso 1 1 calc R
O8 O 0.20354(12) 0.2839(5) 1.12683(16) 0.0615(16) Uani 1 1 d .
O9 O 0.17784(10) 0.3139(4) 1.05463(14) 0.0419(12) Uani 1 1 d .
O10 O 0.15528(9) 0.2784(4) 0.94685(13) 0.0347(11) Uani 1 1 d .
O11 O 0.20920(12) 0.5316(5) 0.95427(17) 0.0620(16) Uani 1 1 d .
H11 H 0.2133 0.5221 0.9776 0.093 Uiso 1 1 calc R
O12 O 0.13220(18) 0.5969(6) 0.9542(4) 0.127(4) Uani 1 1 d .
H12 H 0.1262 0.6565 0.9479 0.190 Uiso 1 1 calc R
O13 O 0.14311(13) 0.1875(6) 1.12841(17) 0.0678(18) Uani 1 1 d .
O14 O 0.12741(10) 0.1213(5) 1.05674(16) 0.0580(16) Uani 1 1 d .
O15 O 0.11578(9) 0.0920(4) 0.94979(14) 0.0419(12) Uani 1 1 d .
O16 O 0.0404(4) 0.1825(11) 0.9459(6) 0.123(6) Uani 0.50 1 d PDU
H16 H 0.0539 0.2138 0.9560 0.184 Uiso 0.50 1 calc PR
O16' O 0.0363(4) 0.0353(19) 0.9004(4) 0.142(7) Uani 0.50 1 d PDU
H16' H 0.0210 0.0509 0.8923 0.214 Uiso 0.50 1 calc PR
O17 O 0.0627(3) -0.1418(14) 0.9745(5) 0.182(6) Uani 0.80 1 d PDU
H17 H 0.0535 -0.1021 0.9831 0.274 Uiso 0.80 1 calc PR
O17' O 0.0700(8) -0.129(3) 0.9176(8) 0.100(12) Uani 0.20 1 d PDU
H17' H 0.0726 -0.1941 0.9200 0.150 Uiso 0.20 1 calc PR
O18 O 0.16650(12) 0.1835(6) 0.87776(18) 0.0718(19) Uani 1 1 d .
O19 O 0.13092(11) -0.0149(5) 0.88168(18) 0.0658(17) Uani 1 1 d .
O20 O 0.08626(8) 0.3704(4) 0.73901(14) 0.0358(11) Uani 1 1 d .
O21 O 0.07060(14) 0.2318(7) 0.6771(2) 0.087(2) Uani 1 1 d .
O22 O 0.16801(11) 0.5236(5) 0.7585(2) 0.0642(17) Uani 1 1 d .
O23 O 0.12711(9) 0.4884(4) 0.78275(15) 0.0459(13) Uani 1 1 d .
O24 O 0.05844(8) 0.4477(4) 0.78635(15) 0.0385(12) Uani 1 1 d .
O25 O 0.0906(2) 0.5078(10) 0.9024(4) 0.108(3) Uani 0.80 1 d PD
H25 H 0.0922 0.5190 0.9253 0.162 Uiso 0.80 1 calc PR
O25' O 0.0868(7) 0.665(3) 0.9041(11) 0.089(11) Uani 0.20 1 d PDU
H25' H 0.0901 0.7133 0.8908 0.133 Uiso 0.20 1 calc PR
O26 O 0.06477(18) 0.7644(6) 0.8343(3) 0.108(3) Uani 1 1 d .
H26 H 0.0653 0.7682 0.8572 0.162 Uiso 1 1 calc R
O27 O 0.16943(10) 0.2413(5) 0.75374(18) 0.0609(17) Uani 1 1 d .
O28 O 0.12007(9) 0.2073(4) 0.74505(16) 0.0449(13) Uani 1 1 d .
O29 O 0.05094(8) 0.2209(4) 0.74885(15) 0.0373(12) Uani 1 1 d .
O30 O 0.0470(2) -0.0836(9) 0.7053(4) 0.083(4) Uani 0.60 1 d P
H30 H 0.0415 -0.1424 0.6967 0.125 Uiso 0.60 1 calc PR
O30' O 0.0234(3) -0.0920(12) 0.7463(8) 0.103(8) Uani 0.40 1 d P
H30' H 0.0178 -0.1497 0.7368 0.155 Uiso 0.40 1 calc PR
O31 O 0.08395(13) -0.0384(5) 0.82506(19) 0.076(2) Uani 1 1 d .
H31 H 0.0810 -0.1001 0.8172 0.114 Uiso 1 1 calc R
O32 O 0.14858(10) 0.3828(5) 0.67297(17) 0.0603(16) Uani 1 1 d .
O33 O 0.10329(9) 0.4378(5) 0.68015(16) 0.0511(15) Uani 1 1 d .
O34 O 0.03741(9) 0.4268(4) 0.69564(14) 0.0419(13) Uani 1 1 d U
O35 O -0.0107(4) 0.6335(17) 0.6138(6) 0.225(7) Uani 1 1 d DU
H35 H -0.0168 0.6880 0.6023 0.337 Uiso 1 1 calc R
O36 O 0.0192(4) 0.4344(16) 0.5715(5) 0.213(6) Uani 1 1 d DU
H36 H 0.0127 0.3801 0.5602 0.319 Uiso 1 1 calc R
O37 O 0.21453(19) 0.2768(12) 0.8840(3) 0.140(4) Uani 1 1 d .
H37 H 0.2193 0.2776 0.9076 0.209 Uiso 1 1 calc R
O38 O 0.2221(3) 0.2044(13) 0.2540(5) 0.202(7) Uani 1 1 d D
O39 O 0.2343(3) 0.068(3) 0.2941(6) 0.37(2) Uani 1 1 d D
O40 O 0.2486(3) 0.1041(15) 0.2331(3) 0.212(8) Uani 1 1 d D
O41 O 0.26895(14) 0.1656(10) 0.2914(2) 0.130(4) Uani 1 1 d D
N1 N 0.17181(11) 0.4425(5) 0.99059(18) 0.0383(15) Uani 1 1 d .
N2 N 0.21196(10) -0.0518(4) 1.00275(17) 0.0324(13) Uani 1 1 d .
N3 N 0.08562(14) 0.0766(8) 0.9940(2) 0.074(2) Uani 1 1 d .
N4 N 0.12139(15) 0.2989(6) 0.9998(2) 0.063(2) Uani 1 1 d U
N5 N 0.1040(2) 0.3555(8) 0.9910(3) 0.094(3) Uani 1 1 d U
N6 N 0.0875(4) 0.4173(18) 0.9834(7) 0.215(9) Uani 1 1 d U
N7 N 0.20578(12) 0.2062(5) 1.00516(19) 0.0402(15) Uani 1 1 d .
N8 N 0.22546(12) 0.2310(5) 1.0274(2) 0.0463(16) Uani 1 1 d .
N9 N 0.24440(17) 0.2589(8) 1.0481(3) 0.095(3) Uani 1 1 d .
N10 N 0.11006(13) 0.2147(6) 0.8730(2) 0.0495(17) Uani 1 1 d .
N11 N 0.10625(10) 0.2525(5) 0.8430(2) 0.0323(14) Uani 1 1 d .
N12 N 0.10178(13) 0.2918(6) 0.8118(2) 0.0533(18) Uani 1 1 d .
N13 N 0.07886(13) 0.5824(6) 0.7312(2) 0.0535(18) Uani 1 1 d U
N14 N 0.08835(18) 0.6646(6) 0.7263(2) 0.064(2) Uani 1 1 d U
N15 N 0.1046(6) 0.726(2) 0.7252(7) 0.108(8) Uani 0.50 1 d PU
N15' N 0.0867(7) 0.7549(18) 0.7163(9) 0.114(8) Uani 0.50 1 d PU
N16 N 0.09544(11) 0.5657(5) 0.82612(17) 0.0393(15) Uani 1 1 d .
N17 N 0.08292(11) 0.0652(5) 0.75421(18) 0.0391(15) Uani 1 1 d .
N18 N 0.05458(13) 0.5137(6) 0.6424(2) 0.0543(18) Uani 1 1 d .
N19 N -0.00983(11) 0.2957(5) 0.7094(2) 0.0412(15) Uani 1 1 d .
N20 N -0.01682(14) 0.2540(7) 0.6797(3) 0.066(2) Uani 1 1 d .
N21 N -0.0252(3) 0.2159(14) 0.6501(4) 0.160(7) Uani 1 1 d .
N22 N 0.0000 0.4972(8) 0.7500 0.043(2) Uani 1 2 d S
N23 N 0.0000 0.5918(10) 0.7500 0.054(3) Uani 1 2 d S
N24 N 0.0000 0.6854(11) 0.7500 0.107(5) Uani 1 2 d S
C1 C 0.1477(3) -0.1458(14) 1.0335(5) 0.125(5) Uani 1 1 d U
H1A H 0.1321 -0.1867 1.0259 0.188 Uiso 1 1 calc R
H1B H 0.1478 -0.1038 1.0558 0.188 Uiso 1 1 calc R
H1C H 0.1622 -0.1935 1.0396 0.188 Uiso 1 1 calc R
C2 C 0.21131(18) -0.0425(7) 1.1228(2) 0.051(2) Uani 1 1 d .
C3 C 0.21048(14) -0.0361(6) 1.0834(2) 0.0398(18) Uani 1 1 d .
C4 C 0.22839(13) -0.0955(6) 1.0701(2) 0.0387(18) Uani 1 1 d .
C5 C 0.24686(16) -0.1587(7) 1.0977(3) 0.052(2) Uani 1 1 d .
H5 H 0.2590 -0.1980 1.0895 0.063 Uiso 1 1 calc R
C6 C 0.24694(17) -0.1624(8) 1.1347(3) 0.062(3) Uani 1 1 d .
H6 H 0.2592 -0.2034 1.1521 0.074 Uiso 1 1 calc R
C7 C 0.22870(19) -0.1046(8) 1.1473(3) 0.062(3) Uani 1 1 d .
H7 H 0.2285 -0.1091 1.1730 0.075 Uiso 1 1 calc R
C8 C 0.22828(13) -0.0988(6) 1.0308(2) 0.0350(17) Uani 1 1 d .
H8 H 0.2412 -0.1384 1.0246 0.042 Uiso 1 1 calc R
C9 C 0.21368(13) -0.0657(6) 0.9627(2) 0.0360(17) Uani 1 1 d .
C10 C 0.19697(15) 0.0251(7) 0.9393(2) 0.046(2) Uani 1 1 d .
H10A H 0.2068 0.0909 0.9425 0.055 Uiso 1 1 calc R
H10B H 0.1920 0.0067 0.9122 0.055 Uiso 1 1 calc R
C11 C 0.20184(16) -0.1733(6) 0.9477(3) 0.051(2) Uani 1 1 d .
H11A H 0.1840 -0.1747 0.9479 0.061 Uiso 1 1 calc R
H11B H 0.2025 -0.1831 0.9213 0.061 Uiso 1 1 calc R
C12 C 0.24134(15) -0.0576(7) 0.9595(2) 0.048(2) Uani 1 1 d .
H12A H 0.2502 -0.1241 0.9684 0.057 Uiso 1 1 calc R
H12B H 0.2409 -0.0489 0.9326 0.057 Uiso 1 1 calc R
C13 C 0.1878(2) -0.0056(10) 1.1695(3) 0.074(3) Uani 1 1 d .
H13A H 0.1744 0.0404 1.1731 0.112 Uiso 1 1 calc R
H13B H 0.2033 0.0066 1.1897 0.112 Uiso 1 1 calc R
H13C H 0.1826 -0.0789 1.1700 0.112 Uiso 1 1 calc R
C14 C 0.20387(15) 0.3854(7) 1.1131(2) 0.048(2) Uani 1 1 d .
C15 C 0.19083(13) 0.3993(6) 1.0742(2) 0.0383(18) Uani 1 1 d .
C16 C 0.19077(14) 0.4994(6) 1.0565(2) 0.0394(18) Uani 1 1 d .
C17 C 0.20324(17) 0.5863(7) 1.0790(3) 0.055(2) Uani 1 1 d .
H17A H 0.2029 0.6536 1.0678 0.067 Uiso 1 1 calc R
C18 C 0.21589(18) 0.5720(9) 1.1174(3) 0.068(3) Uani 1 1 d .
H18 H 0.2242 0.6293 1.1320 0.081 Uiso 1 1 calc R
C19 C 0.21613(18) 0.4719(9) 1.1341(3) 0.062(3) Uani 1 1 d .
H19 H 0.2247 0.4628 1.1600 0.075 Uiso 1 1 calc R
C20 C 0.18079(14) 0.5160(6) 1.0162(2) 0.0438(19) Uani 1 1 d .
H20 H 0.1807 0.5860 1.0073 0.053 Uiso 1 1 calc R
C21 C 0.16498(15) 0.4676(6) 0.9487(2) 0.044(2) Uani 1 1 d .
C22 C 0.14648(16) 0.3792(6) 0.9294(3) 0.051(2) Uani 1 1 d .
H22A H 0.1295 0.3942 0.9321 0.061 Uiso 1 1 calc R
H22B H 0.1454 0.3766 0.9022 0.061 Uiso 1 1 calc R
C23 C 0.18945(19) 0.4572(8) 0.9362(3) 0.062(3) Uani 1 1 d .
H23A H 0.1961 0.3851 0.9418 0.074 Uiso 1 1 calc R
H23B H 0.1853 0.4672 0.9085 0.074 Uiso 1 1 calc R
C24 C 0.1525(2) 0.5791(7) 0.9386(4) 0.086(4) Uani 1 1 d .
H24A H 0.1655 0.6337 0.9480 0.103 Uiso 1 1 calc R
H24B H 0.1465 0.5860 0.9108 0.103 Uiso 1 1 calc R
C25 C 0.2224(3) 0.2626(12) 1.1624(3) 0.108(4) Uani 1 1 d .
H25A H 0.2210 0.1894 1.1697 0.161 Uiso 1 1 calc R
H25B H 0.2196 0.3092 1.1820 0.161 Uiso 1 1 calc R
H25C H 0.2392 0.2750 1.1593 0.161 Uiso 1 1 calc R
C26 C 0.1179(2) 0.1604(10) 1.1155(3) 0.076(3) Uani 1 1 d .
C27 C 0.1098(2) 0.1298(9) 1.0760(3) 0.072(3) Uani 1 1 d .
C28 C 0.0836(2) 0.1063(14) 1.0596(3) 0.100(4) Uani 1 1 d .
C29 C 0.0666(3) 0.113(2) 1.0826(5) 0.170(8) Uani 1 1 d U
H29 H 0.0494 0.0947 1.0721 0.204 Uiso 1 1 calc R
C30 C 0.0745(3) 0.144(2) 1.1197(5) 0.152(7) Uani 1 1 d U
H30A H 0.0627 0.1515 1.1340 0.182 Uiso 1 1 calc R
C31 C 0.1000(3) 0.1658(16) 1.1361(4) 0.124(5) Uani 1 1 d U
H31A H 0.1054 0.1846 1.1620 0.148 Uiso 1 1 calc R
C32 C 0.0735(2) 0.0773(13) 1.0207(4) 0.108(5) Uani 1 1 d .
H32 H 0.0564 0.0563 1.0132 0.129 Uiso 1 1 calc R
C33 C 0.07341(14) 0.0406(8) 0.9536(3) 0.073(3) Uani 1 1 d D
C34 C 0.08881(16) 0.0917(8) 0.9305(3) 0.072(3) Uani 1 1 d D
H34A H 0.0860 0.0540 0.9062 0.086 Uiso 1 1 calc R
H34B H 0.0830 0.1649 0.9248 0.086 Uiso 1 1 calc R
C35 C 0.04582(16) 0.0702(9) 0.9402(3) 0.084(3) Uani 1 1 d DU
C36 C 0.0774(3) -0.0793(8) 0.9550(5) 0.128(5) Uani 1 1 d DU
C37 C 0.1507(3) 0.2460(10) 1.1640(3) 0.088(3) Uani 1 1 d .
H37A H 0.1688 0.2603 1.1705 0.132 Uiso 1 1 calc R
H37B H 0.1469 0.2044 1.1842 0.132 Uiso 1 1 calc R
H37C H 0.1414 0.3125 1.1613 0.132 Uiso 1 1 calc R
C38 C 0.1627(3) 0.1547(16) 0.8416(4) 0.128(5) Uani 1 1 d .
H38A H 0.1758 0.1860 0.8316 0.192 Uiso 1 1 calc R
H38B H 0.1461 0.1790 0.8269 0.192 Uiso 1 1 calc R
H38C H 0.1636 0.0781 0.8401 0.192 Uiso 1 1 calc R
C39 C 0.16483(14) 0.5903(8) 0.7872(3) 0.049(2) Uani 1 1 d .
C40 C 0.14219(14) 0.5701(7) 0.7991(2) 0.046(2) Uani 1 1 d .
C41 C 0.13706(15) 0.6370(7) 0.8277(2) 0.049(2) Uani 1 1 d .
C42 C 0.15512(18) 0.7211(9) 0.8444(3) 0.067(3) Uani 1 1 d .
H42 H 0.1518 0.7663 0.8629 0.081 Uiso 1 1 calc R
C43 C 0.1772(2) 0.7344(10) 0.8330(3) 0.076(3) Uani 1 1 d .
H43 H 0.1891 0.7865 0.8445 0.092 Uiso 1 1 calc R
C44 C 0.18135(16) 0.6700(9) 0.8046(3) 0.064(3) Uani 1 1 d .
H44 H 0.1961 0.6809 0.7966 0.076 Uiso 1 1 calc R
C45 C 0.11438(15) 0.6295(7) 0.8401(2) 0.049(2) Uani 1 1 d .
H45 H 0.1131 0.6745 0.8601 0.058 Uiso 1 1 calc R
C46 C 0.07141(14) 0.5696(7) 0.8396(2) 0.0448(19) Uani 1 1 d U
C47 C 0.05673(17) 0.4692(9) 0.8237(3) 0.066(3) Uani 1 1 d .
H47A H 0.0636 0.4092 0.8404 0.079 Uiso 1 1 calc R
H47B H 0.0388 0.4778 0.8233 0.079 Uiso 1 1 calc R
C48 C 0.0757(2) 0.5833(17) 0.8815(4) 0.121(5) Uani 1 1 d DU
C49 C 0.0559(3) 0.6668(10) 0.8206(5) 0.109(5) Uani 1 1 d .
H49A H 0.0549 0.6650 0.7933 0.131 Uiso 1 1 calc R
H49B H 0.0385 0.6593 0.8229 0.131 Uiso 1 1 calc R
C50 C 0.1890(2) 0.5477(10) 0.7423(4) 0.084(3) Uani 1 1 d .
H50A H 0.1893 0.4961 0.7227 0.125 Uiso 1 1 calc R
H50B H 0.2049 0.5448 0.7622 0.125 Uiso 1 1 calc R
H50C H 0.1867 0.6181 0.7312 0.125 Uiso 1 1 calc R
C51 C 0.16200(15) 0.1351(8) 0.7534(2) 0.047(2) Uani 1 1 d .
C52 C 0.13537(15) 0.1180(7) 0.7497(2) 0.048(2) Uani 1 1 d .
C53 C 0.12623(14) 0.0158(6) 0.7528(3) 0.048(2) Uani 1 1 d .
C54 C 0.1437(2) -0.0719(8) 0.7567(3) 0.070(3) Uani 1 1 d .
H54 H 0.1380 -0.1415 0.7586 0.085 Uiso 1 1 calc R
C55 C 0.16913(19) -0.0531(10) 0.7578(3) 0.076(3) Uani 1 1 d .
H55 H 0.1802 -0.1107 0.7590 0.091 Uiso 1 1 calc R
C56 C 0.17830(18) 0.0496(9) 0.7572(3) 0.061(2) Uani 1 1 d .
H56 H 0.1956 0.0608 0.7595 0.073 Uiso 1 1 calc R
C57 C 0.10031(16) -0.0060(6) 0.7539(3) 0.051(2) Uani 1 1 d .
H57 H 0.0956 -0.0775 0.7545 0.061 Uiso 1 1 calc R
C58 C 0.05867(14) 0.0299(6) 0.7624(2) 0.0411(18) Uani 1 1 d .
C59 C 0.03928(14) 0.1175(6) 0.7436(3) 0.0432(19) Uani 1 1 d .
H59A H 0.0327 0.1029 0.7163 0.052 Uiso 1 1 calc R
H59B H 0.0249 0.1164 0.7549 0.052 Uiso 1 1 calc R
C60 C 0.04865(17) -0.0794(7) 0.7445(3) 0.062(3) Uani 1 1 d .
C61 C 0.06275(18) 0.0295(7) 0.8059(3) 0.055(2) Uani 1 1 d .
H61A H 0.0661 0.1019 0.8156 0.066 Uiso 1 1 calc R
H61B H 0.0472 0.0045 0.8116 0.066 Uiso 1 1 calc R
C62 C 0.19701(18) 0.2585(11) 0.7664(4) 0.096(4) Uani 1 1 d .
H62A H 0.2006 0.3338 0.7661 0.144 Uiso 1 1 calc R
H62B H 0.2050 0.2218 0.7494 0.144 Uiso 1 1 calc R
H62C H 0.2037 0.2314 0.7921 0.144 Uiso 1 1 calc R
C63 C 0.13406(16) 0.4484(8) 0.6445(3) 0.055(2) Uani 1 1 d .
C64 C 0.10915(15) 0.4728(7) 0.6481(2) 0.051(2) Uani 1 1 d .
C65 C 0.09263(17) 0.5307(8) 0.6191(3) 0.062(3) Uani 1 1 d .
C66 C 0.1012(2) 0.5715(11) 0.5880(3) 0.087(4) Uani 1 1 d .
H66 H 0.0904 0.6136 0.5691 0.104 Uiso 1 1 calc R
C67 C 0.1252(2) 0.5487(11) 0.5859(3) 0.087(4) Uani 1 1 d .
H67 H 0.1308 0.5754 0.5655 0.105 Uiso 1 1 calc R
C68 C 0.14192(18) 0.4855(9) 0.6141(3) 0.067(3) Uani 1 1 d .
H68 H 0.1583 0.4690 0.6120 0.081 Uiso 1 1 calc R
C69 C 0.06601(18) 0.5515(10) 0.6186(3) 0.073(3) Uani 1 1 d .
H69 H 0.0565 0.5962 0.5993 0.087 Uiso 1 1 calc R
C70 C 0.02620(18) 0.5225(10) 0.6342(3) 0.090(3) Uani 1 1 d DU
C71 C 0.0212(2) 0.5030(12) 0.6744(3) 0.106(3) Uani 1 1 d DU
H71A H 0.0235 0.5697 0.6887 0.127 Uiso 1 1 calc R
H71B H 0.0035 0.4801 0.6707 0.127 Uiso 1 1 calc R
C72 C 0.0168(4) 0.6291(12) 0.6171(6) 0.177(6) Uani 1 1 d DU
H72A H 0.0258 0.6863 0.6335 0.212 Uiso 1 1 calc R
H72B H 0.0198 0.6366 0.5919 0.212 Uiso 1 1 calc R
C73 C 0.0166(5) 0.4330(13) 0.6100(4) 0.182(6) Uani 1 1 d DU
H73A H -0.0015 0.4253 0.6084 0.218 Uiso 1 1 calc R
H73B H 0.0253 0.3694 0.6227 0.218 Uiso 1 1 calc R
C74 C 0.1694(2) 0.3237(12) 0.6641(4) 0.099(4) Uani 1 1 d .
H74A H 0.1781 0.2815 0.6860 0.148 Uiso 1 1 calc R
H74B H 0.1813 0.3730 0.6580 0.148 Uiso 1 1 calc R
H74C H 0.1625 0.2775 0.6425 0.148 Uiso 1 1 calc R
C75 C 0.2204(5) 0.379(2) 0.8693(7) 0.175(9) Uani 1 1 d .
H75A H 0.2261 0.4283 0.8903 0.080 Uiso 1 1 calc R
H75B H 0.2052 0.4066 0.8514 0.080 Uiso 1 1 calc R
H75C H 0.2336 0.3694 0.8566 0.080 Uiso 1 1 calc R
O1W O 0.1303(2) 0.8223(7) 0.9330(4) 0.130(4) Uani 1 1 d D
O2W O 0.0273(4) 0.1286(18) 0.6362(6) 0.132(7) Uani 0.50 1 d P
O3W O 0.2172(4) 0.002(3) 0.3544(7) 0.192(13) Uani 0.50 1 d P
O4W O 0.0504(6) 0.368(3) 0.9099(9) 0.198(13) Uani 0.50 1 d P
H1WA H 0.131(2) 0.864(8) 0.912(2) 0.080 Uiso 1 1 d D
H1WB H 0.138(2) 0.852(9) 0.9569(17) 0.080 Uiso 1 1 d 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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O4 Mn1 O5 173.7(2) . .
O4 Mn1 O1 91.2(2) . .
O5 Mn1 O1 94.96(19) . .
O4 Mn1 N2 90.5(2) . .
O5 Mn1 N2 83.5(2) . .
O1 Mn1 N2 173.5(2) . .
O4 Mn1 O2 90.0(3) . .
O5 Mn1 O2 89.4(3) . .
O1 Mn1 O2 82.9(3) . .
N2 Mn1 O2 103.3(3) . .
O4 Mn1 N7 94.6(2) . .
O5 Mn1 N7 88.0(2) . .
O1 Mn1 N7 78.8(2) . .
N2 Mn1 N7 94.9(2) . .
O2 Mn1 N7 161.2(3) . .
O9 Mn2 O10 174.1(2) . .
O9 Mn2 O1 91.8(2) . .
O10 Mn2 O1 94.1(2) . .
O9 Mn2 N1 90.6(2) . .
O10 Mn2 N1 83.6(2) . .
O1 Mn2 N1 175.8(2) . .
O9 Mn2 N7 87.6(2) . .
O10 Mn2 N7 92.5(2) . .
O1 Mn2 N7 79.6(2) . .
N1 Mn2 N7 103.9(2) . .
O9 Mn2 N4 94.3(2) . .
O10 Mn2 N4 87.9(2) . .
O1 Mn2 N4 77.2(2) . .
N1 Mn2 N4 99.2(3) . .
N7 Mn2 N4 156.8(3) . .
O15 Mn3 O1 93.5(2) . .
O15 Mn3 O14 172.0(3) . .
O1 Mn3 O14 91.2(2) . .
O15 Mn3 N3 83.5(3) . .
O1 Mn3 N3 175.8(3) . .
O14 Mn3 N3 91.5(3) . .
O15 Mn3 N4 96.5(3) . .
O1 Mn3 N4 80.2(2) . .
O14 Mn3 N4 90.6(3) . .
N3 Mn3 N4 102.9(3) . .
O15 Mn3 O2 80.5(3) . .
O1 Mn3 O2 70.7(2) . .
O14 Mn3 O2 95.1(3) . .
N3 Mn3 O2 105.8(3) . .
N4 Mn3 O2 150.5(3) . .
O10 Mn4 O15 95.12(19) . .
O10 Mn4 O5 93.35(17) . .
O15 Mn4 O5 95.99(18) . .
O10 Mn4 O19 174.9(2) . .
O15 Mn4 O19 89.7(2) . .
O5 Mn4 O19 87.6(2) . .
O10 Mn4 O18 85.0(2) . .
O15 Mn4 O18 173.1(2) . .
O5 Mn4 O18 90.9(2) . .
O19 Mn4 O18 90.0(3) . .
O10 Mn4 N10 92.5(2) . .
O15 Mn4 N10 88.8(2) . .
O5 Mn4 N10 172.1(2) . .
O19 Mn4 N10 86.1(2) . .
O18 Mn4 N10 84.3(2) . .
O24 Mn5 O20 92.7(2) . .
O24 Mn5 O23 174.5(2) . .
O20 Mn5 O23 92.8(2) . .
O24 Mn5 N16 83.5(2) . .
O20 Mn5 N16 175.4(2) . .
O23 Mn5 N16 91.1(2) . .
O24 Mn5 N13 91.9(2) . .
O20 Mn5 N13 78.0(2) . .
O23 Mn5 N13 89.7(2) . .
N16 Mn5 N13 99.5(3) . .
O24 Mn5 N12 88.1(2) . .
O20 Mn5 N12 77.4(2) . .
O23 Mn5 N12 92.7(2) . .
N16 Mn5 N12 105.0(3) . .
N13 Mn5 N12 155.3(3) . .
O28 Mn6 O20 91.4(2) . .
O28 Mn6 O29 174.9(2) . .
O20 Mn6 O29 93.68(19) . .
O28 Mn6 N17 91.5(2) . .
O20 Mn6 N17 176.9(2) . .
O29 Mn6 N17 83.4(2) . .
O28 Mn6 O21 91.5(2) . .
O20 Mn6 O21 78.8(2) . .
O29 Mn6 O21 89.3(2) . .
N17 Mn6 O21 100.4(3) . .
O28 Mn6 N12 88.0(2) . .
O20 Mn6 N12 76.5(2) . .
O29 Mn6 N12 93.4(2) . .
N17 Mn6 N12 104.3(3) . .
O21 Mn6 N12 155.3(3) . .
O20 Mn7 O33 90.6(2) . .
O20 Mn7 O34 94.7(2) . .
O33 Mn7 O34 171.1(2) . .
O20 Mn7 N18 177.2(3) . .
O33 Mn7 N18 91.5(3) . .
O34 Mn7 N18 83.5(2) . .
O20 Mn7 N13 79.9(2) . .
O33 Mn7 N13 96.9(3) . .
O34 Mn7 N13 91.1(2) . .
N18 Mn7 N13 98.0(3) . .
O20 Mn7 O21 74.0(2) . .
O33 Mn7 O21 85.6(2) . .
O34 Mn7 O21 89.0(2) . .
N18 Mn7 O21 108.0(3) . .
N13 Mn7 O21 153.8(2) . .
O24 Mn8 O29 93.74(18) . .
O24 Mn8 O34 95.78(19) . .
O29 Mn8 O34 95.65(19) . .
O24 Mn8 N19 95.5(2) . 2_556
O29 Mn8 N19 90.3(2) . 2_556
O34 Mn8 N19 166.9(2) . 2_556
O24 Mn8 N19 166.0(2) . .
O29 Mn8 N19 97.4(2) . .
O34 Mn8 N19 91.5(2) . .
N19 Mn8 N19 76.1(3) 2_556 .
O24 Mn8 N22 89.76(18) . .
O29 Mn8 N22 167.8(2) . .
O34 Mn8 N22 95.67(18) . .
N19 Mn8 N22 77.7(2) 2_556 .
N19 Mn8 N22 77.6(2) . .
O24 Mn8 Mn8 120.35(14) . 2_556
O29 Mn8 Mn8 122.80(12) . 2_556
O34 Mn8 Mn8 121.62(13) . 2_556
N19 Mn8 Mn8 46.00(16) 2_556 2_556
N19 Mn8 Mn8 45.94(17) . 2_556
N22 Mn8 Mn8 46.16(18) . 2_556
O41 Cl1 O39 104.3(7) . .
O41 Cl1 O40 102.4(8) . .
O39 Cl1 O40 126.4(18) . .
O41 Cl1 O38 127.4(10) . .
O39 Cl1 O38 100.5(13) . .
O40 Cl1 O38 98.7(10) . .
O4 Na1 O9 101.1(2) . .
O4 Na1 O14 103.9(2) . .
O9 Na1 O14 101.1(2) . .
O4 Na1 O13 146.1(3) . .
O9 Na1 O13 112.5(2) . .
O14 Na1 O13 66.4(2) . .
O4 Na1 O3 65.9(2) . .
O9 Na1 O3 144.8(2) . .
O14 Na1 O3 113.6(3) . .
O13 Na1 O3 87.6(2) . .
O4 Na1 O8 107.6(2) . .
O9 Na1 O8 65.4(2) . .
O14 Na1 O8 147.4(3) . .
O13 Na1 O8 90.7(2) . .
O3 Na1 O8 86.8(2) . .
O4 Na1 O1 64.01(16) . .
O9 Na1 O1 64.09(16) . .
O14 Na1 O1 63.48(17) . .
O13 Na1 O1 127.4(2) . .
O3 Na1 O1 126.6(2) . .
O8 Na1 O1 125.3(2) . .
O33 Na2 O28 101.5(2) . .
O33 Na2 O23 99.9(2) . .
O28 Na2 O23 104.1(2) . .
O33 Na2 O27 141.7(3) . .
O28 Na2 O27 66.2(2) . .
O23 Na2 O27 118.0(2) . .
O33 Na2 O32 65.6(2) . .
O28 Na2 O32 111.6(2) . .
O23 Na2 O32 143.3(2) . .
O27 Na2 O32 84.9(2) . .
O33 Na2 O22 110.7(2) . .
O28 Na2 O22 147.2(2) . .
O23 Na2 O22 65.1(2) . .
O27 Na2 O22 90.9(2) . .
O32 Na2 O22 87.9(2) . .
O33 Na2 O20 62.70(17) . .
O28 Na2 O20 63.45(16) . .
O23 Na2 O20 64.95(17) . .
O27 Na2 O20 128.1(2) . .
O32 Na2 O20 124.9(2) . .
O22 Na2 O20 127.0(2) . .
Mn3 O1 Mn1 125.7(2) . .
Mn3 O1 Mn2 115.6(2) . .
Mn1 O1 Mn2 115.8(2) . .
Mn3 O1 Na1 96.30(19) . .
Mn1 O1 Na1 95.40(18) . .
Mn2 O1 Na1 95.34(19) . .
C1 O2 Mn1 124.8(9) . .
C1 O2 Mn3 113.3(10) . .
Mn1 O2 Mn3 80.2(3) . .
C2 O3 C13 117.1(7) . .
C2 O3 Na1 116.8(4) . .
C13 O3 Na1 126.1(6) . .
C3 O4 Mn1 129.7(5) . .
C3 O4 Na1 121.3(4) . .
Mn1 O4 Na1 109.0(2) . .
C10 O5 Mn1 111.2(4) . .
C10 O5 Mn4 119.4(4) . .
Mn1 O5 Mn4 121.8(2) . .
C11 O6 H6A 109.5 . .
C12 O7 H7A 109.5 . .
C14 O8 C25 115.0(8) . .
C14 O8 Na1 117.3(5) . .
C25 O8 Na1 127.7(7) . .
C15 O9 Mn2 130.0(5) . .
C15 O9 Na1 121.0(4) . .
Mn2 O9 Na1 108.7(2) . .
C22 O10 Mn2 111.3(5) . .
C22 O10 Mn4 120.5(4) . .
Mn2 O10 Mn4 123.3(2) . .
C23 O11 H11 109.5 . .
C24 O12 H12 109.5 . .
C26 O13 C37 116.5(8) . .
C26 O13 Na1 119.5(6) . .
C37 O13 Na1 123.5(6) . .
C27 O14 Mn3 128.6(6) . .
C27 O14 Na1 120.6(6) . .
Mn3 O14 Na1 109.0(2) . .
C34 O15 Mn3 112.8(5) . .
C34 O15 Mn4 118.6(4) . .
Mn3 O15 Mn4 123.3(2) . .
C35 O16 H16 109.5 . .
C35 O16' H16' 109.5 . .
C36 O17 H17 109.5 . .
C36 O17' H17' 109.5 . .
C38 O18 Mn4 125.8(9) . .
Mn7 O20 Mn6 123.7(3) . .
Mn7 O20 Mn5 114.0(2) . .
Mn6 O20 Mn5 119.3(2) . .
Mn7 O20 Na2 96.21(19) . .
Mn6 O20 Na2 95.93(19) . .
Mn5 O20 Na2 94.79(18) . .
Mn6 O21 Mn7 82.3(2) . .
C39 O22 C50 116.9(7) . .
C39 O22 Na2 119.2(4) . .
C50 O22 Na2 123.8(6) . .
C40 O23 Mn5 127.4(5) . .
C40 O23 Na2 123.1(5) . .
Mn5 O23 Na2 107.3(2) . .
C47 O24 Mn5 111.9(4) . .
C47 O24 Mn8 121.2(4) . .
Mn5 O24 Mn8 124.6(3) . .
C48 O25 H25 109.5 . .
C48 O25' H25' 109.5 . .
C49 O26 H26 109.5 . .
C51 O27 C62 114.6(7) . .
C51 O27 Na2 118.3(4) . .
C62 O27 Na2 127.1(6) . .
C52 O28 Mn6 129.5(5) . .
C52 O28 Na2 121.3(5) . .
Mn6 O28 Na2 109.2(2) . .
C59 O29 Mn6 113.6(4) . .
C59 O29 Mn8 121.8(4) . .
Mn6 O29 Mn8 123.1(2) . .
C60 O30 H30 109.5 . .
C60 O30' H30' 109.5 . .
C61 O31 H31 109.5 . .
C63 O32 C74 117.1(7) . .
C63 O32 Na2 115.9(5) . .
C74 O32 Na2 127.1(6) . .
C64 O33 Mn7 129.2(5) . .
C64 O33 Na2 120.7(4) . .
Mn7 O33 Na2 109.9(2) . .
C71 O34 Mn7 113.2(6) . .
C71 O34 Mn8 118.0(5) . .
Mn7 O34 Mn8 122.4(2) . .
C72 O35 H35 109.5 . .
C73 O36 H36 109.5 . .
C75 O37 H37 109.5 . .
C20 N1 C21 121.0(6) . .
C20 N1 Mn2 126.1(5) . .
C21 N1 Mn2 112.9(4) . .
C8 N2 C9 119.9(6) . .
C8 N2 Mn1 126.6(5) . .
C9 N2 Mn1 113.5(4) . .
C32 N3 C33 123.0(9) . .
C32 N3 Mn3 124.1(8) . .
C33 N3 Mn3 112.8(5) . .
N5 N4 Mn3 129.6(8) . .
N5 N4 Mn2 141.0(8) . .
Mn3 N4 Mn2 86.2(3) . .
N4 N5 N6 175.7(18) . .
N8 N7 Mn2 124.2(5) . .
N8 N7 Mn1 125.3(5) . .
Mn2 N7 Mn1 84.8(2) . .
N9 N8 N7 177.1(9) . .
N11 N10 Mn4 138.7(6) . .
N10 N11 N12 178.7(7) . .
N11 N12 Mn5 138.9(6) . .
N11 N12 Mn6 133.5(5) . .
Mn5 N12 Mn6 85.5(2) . .
N14 N13 Mn7 127.4(6) . .
N14 N13 Mn5 128.3(6) . .
Mn7 N13 Mn5 87.5(2) . .
N15 N14 N15' 50.4(17) . .
N15 N14 N13 158.6(18) . .
N15' N14 N13 151(2) . .
N15' N15 N14 65(2) . .
N15 N15' N14 64(2) . .
C45 N16 C46 121.1(7) . .
C45 N16 Mn5 126.4(6) . .
C46 N16 Mn5 112.2(4) . .
C57 N17 C58 118.7(6) . .
C57 N17 Mn6 126.4(5) . .
C58 N17 Mn6 114.9(4) . .
C69 N18 C70 120.0(7) . .
C69 N18 Mn7 125.9(6) . .
C70 N18 Mn7 114.0(5) . .
N20 N19 Mn8 136.3(5) . 2_556
N20 N19 Mn8 135.3(5) . .
Mn8 N19 Mn8 88.1(3) 2_556 .
N21 N20 N19 175.7(12) . .
N23 N22 Mn8 136.16(17) . .
N23 N22 Mn8 136.16(17) . 2_556
Mn8 N22 Mn8 87.7(4) . 2_556
N24 N23 N22 180.000(14) . .
O2 C1 H1A 109.5 . .
O2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C7 C2 O3 124.7(8) . .
C7 C2 C3 121.2(9) . .
O3 C2 C3 114.0(7) . .
O4 C3 C4 123.1(7) . .
O4 C3 C2 118.3(7) . .
C4 C3 C2 118.5(7) . .
C3 C4 C8 122.8(6) . .
C3 C4 C5 117.9(8) . .
C8 C4 C5 119.2(7) . .
C6 C5 C4 121.5(8) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 119.9(8) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C2 C7 C6 120.9(9) . .
C2 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
N2 C8 C4 125.9(7) . .
N2 C8 H8 117.0 . .
C4 C8 H8 117.0 . .
N2 C9 C11 108.6(6) . .
N2 C9 C12 112.8(6) . .
C11 C9 C12 110.8(6) . .
N2 C9 C10 105.2(5) . .
C11 C9 C10 109.1(6) . .
C12 C9 C10 110.3(6) . .
O5 C10 C9 110.0(6) . .
O5 C10 H10A 109.7 . .
C9 C10 H10A 109.7 . .
O5 C10 H10B 109.7 . .
C9 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
O6 C11 C9 110.1(6) . .
O6 C11 H11A 109.6 . .
C9 C11 H11A 109.6 . .
O6 C11 H11B 109.6 . .
C9 C11 H11B 109.6 . .
H11A C11 H11B 108.2 . .
O7 C12 C9 113.6(6) . .
O7 C12 H12A 108.9 . .
C9 C12 H12A 108.9 . .
O7 C12 H12B 108.9 . .
C9 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
O3 C13 H13A 109.5 . .
O3 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O3 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O8 C14 C19 125.4(8) . .
O8 C14 C15 115.3(7) . .
C19 C14 C15 119.3(9) . .
O9 C15 C14 118.0(7) . .
O9 C15 C16 121.5(7) . .
C14 C15 C16 120.4(7) . .
C15 C16 C17 118.7(7) . .
C15 C16 C20 123.3(7) . .
C17 C16 C20 117.7(7) . .
C18 C17 C16 120.4(9) . .
C18 C17 H17A 119.8 . .
C16 C17 H17A 119.8 . .
C17 C18 C19 119.8(8) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C14 C19 C18 121.3(9) . .
C14 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
N1 C20 C16 126.1(7) . .
N1 C20 H20 116.9 . .
C16 C20 H20 116.9 . .
N1 C21 C23 106.9(6) . .
N1 C21 C22 105.1(6) . .
C23 C21 C22 108.7(7) . .
N1 C21 C24 113.5(8) . .
C23 C21 C24 111.5(8) . .
C22 C21 C24 110.8(7) . .
O10 C22 C21 109.8(6) . .
O10 C22 H22A 109.7 . .
C21 C22 H22A 109.7 . .
O10 C22 H22B 109.7 . .
C21 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
O11 C23 C21 114.4(8) . .
O11 C23 H23A 108.7 . .
C21 C23 H23A 108.7 . .
O11 C23 H23B 108.7 . .
C21 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
O12 C24 C21 113.1(10) . .
O12 C24 H24A 109.0 . .
C21 C24 H24A 109.0 . .
O12 C24 H24B 109.0 . .
C21 C24 H24B 109.0 . .
H24A C24 H24B 107.8 . .
O8 C25 H25A 109.5 . .
O8 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O8 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O13 C26 C31 126.3(11) . .
O13 C26 C27 114.3(8) . .
C31 C26 C27 119.3(11) . .
O14 C27 C28 123.1(10) . .
O14 C27 C26 118.7(9) . .
C28 C27 C26 118.1(9) . .
C29 C28 C32 118.1(12) . .
C29 C28 C27 119.1(12) . .
C32 C28 C27 122.8(9) . .
C30 C29 C28 121.7(15) . .
C30 C29 H29 119.1 . .
C28 C29 H29 119.1 . .
C29 C30 C31 119.6(13) . .
C29 C30 H30A 120.2 . .
C31 C30 H30A 120.2 . .
C26 C31 C30 122.1(13) . .
C26 C31 H31A 119.0 . .
C30 C31 H31A 119.0 . .
N3 C32 C28 127.1(10) . .
N3 C32 H32 116.5 . .
C28 C32 H32 116.5 . .
C34 C33 C35 112.4(8) . .
C34 C33 N3 104.7(7) . .
C35 C33 N3 112.2(8) . .
C34 C33 C36 110.5(7) . .
C35 C33 C36 112.4(7) . .
N3 C33 C36 104.0(10) . .
O15 C34 C33 112.5(7) . .
O15 C34 H34A 109.1 . .
C33 C34 H34A 109.1 . .
O15 C34 H34B 109.1 . .
C33 C34 H34B 109.1 . .
H34A C34 H34B 107.8 . .
O16' C35 O16 113.3(15) . .
O16' C35 C33 107.5(12) . .
O16 C35 C33 114.6(11) . .
O17 C36 O17' 100(2) . .
O17 C36 C33 117.6(12) . .
O17' C36 C33 113(2) . .
O13 C37 H37A 109.5 . .
O13 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O13 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O18 C38 H38A 109.5 . .
O18 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O18 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C44 C39 O22 125.7(8) . .
C44 C39 C40 119.9(10) . .
O22 C39 C40 114.4(7) . .
O23 C40 C41 123.7(7) . .
O23 C40 C39 118.2(8) . .
C41 C40 C39 118.1(7) . .
C40 C41 C45 123.5(7) . .
C40 C41 C42 119.3(7) . .
C45 C41 C42 117.2(8) . .
C43 C42 C41 120.3(10) . .
C43 C42 H42 119.9 . .
C41 C42 H42 119.9 . .
C44 C43 C42 119.2(8) . .
C44 C43 H43 120.4 . .
C42 C43 H43 120.4 . .
C39 C44 C43 123.2(9) . .
C39 C44 H44 118.4 . .
C43 C44 H44 118.4 . .
N16 C45 C41 125.4(8) . .
N16 C45 H45 117.3 . .
C41 C45 H45 117.3 . .
C48 C46 N16 115.2(7) . .
C48 C46 C47 113.9(10) . .
N16 C46 C47 105.1(7) . .
C48 C46 C49 106.4(11) . .
N16 C46 C49 107.2(8) . .
C47 C46 C49 108.8(8) . .
O24 C47 C46 111.0(7) . .
O24 C47 H47A 109.4 . .
C46 C47 H47A 109.4 . .
O24 C47 H47B 109.4 . .
C46 C47 H47B 109.4 . .
H47A C47 H47B 108.0 . .
O25 C48 O25' 95(2) . .
O25 C48 C46 113.5(15) . .
O25' C48 C46 129(2) . .
O26 C49 C46 117.0(11) . .
O26 C49 H49A 108.0 . .
C46 C49 H49A 108.0 . .
O26 C49 H49B 108.0 . .
C46 C49 H49B 108.0 . .
H49A C49 H49B 107.3 . .
O22 C50 H50A 109.5 . .
O22 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
O22 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C56 C51 O27 124.7(8) . .
C56 C51 C52 119.9(9) . .
O27 C51 C52 115.3(7) . .
O28 C52 C53 122.9(7) . .
O28 C52 C51 116.7(8) . .
C53 C52 C51 120.3(8) . .
C52 C53 C54 118.3(8) . .
C52 C53 C57 123.3(7) . .
C54 C53 C57 118.3(8) . .
C55 C54 C53 119.8(9) . .
C55 C54 H54 120.1 . .
C53 C54 H54 120.1 . .
C56 C55 C54 121.1(9) . .
C56 C55 H55 119.4 . .
C54 C55 H55 119.4 . .
C51 C56 C55 120.3(9) . .
C51 C56 H56 119.9 . .
C55 C56 H56 119.9 . .
N17 C57 C53 125.8(7) . .
N17 C57 H57 117.1 . .
C53 C57 H57 117.1 . .
N17 C58 C61 108.5(6) . .
N17 C58 C59 103.5(6) . .
C61 C58 C59 110.2(7) . .
N17 C58 C60 114.0(7) . .
C61 C58 C60 111.2(7) . .
C59 C58 C60 109.0(6) . .
O29 C59 C58 111.2(6) . .
O29 C59 H59A 109.4 . .
C58 C59 H59A 109.4 . .
O29 C59 H59B 109.4 . .
C58 C59 H59B 109.4 . .
H59A C59 H59B 108.0 . .
O30' C60 O30 104.6(13) . .
O30' C60 C58 108.5(10) . .
O30 C60 C58 112.0(9) . .
O31 C61 C58 111.7(7) . .
O31 C61 H61A 109.3 . .
C58 C61 H61A 109.3 . .
O31 C61 H61B 109.3 . .
C58 C61 H61B 109.3 . .
H61A C61 H61B 107.9 . .
O27 C62 H62A 109.5 . .
O27 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
O27 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C68 C63 O32 124.3(8) . .
C68 C63 C64 121.0(8) . .
O32 C63 C64 114.7(7) . .
O33 C64 C65 124.4(7) . .
O33 C64 C63 117.3(7) . .
C65 C64 C63 118.3(7) . .
C64 C65 C66 120.3(8) . .
C64 C65 C69 122.2(8) . .
C66 C65 C69 117.5(8) . .
C67 C66 C65 119.6(9) . .
C67 C66 H66 120.2 . .
C65 C66 H66 120.2 . .
C66 C67 C68 121.1(9) . .
C66 C67 H67 119.4 . .
C68 C67 H67 119.4 . .
C63 C68 C67 119.6(9) . .
C63 C68 H68 120.2 . .
C67 C68 H68 120.2 . .
N18 C69 C65 125.7(8) . .
N18 C69 H69 117.1 . .
C65 C69 H69 117.1 . .
C73 C70 N18 104.3(14) . .
C73 C70 C72 114.9(9) . .
N18 C70 C72 111.3(10) . .
C73 C70 C71 108.6(9) . .
N18 C70 C71 103.5(7) . .
C72 C70 C71 113.3(12) . .
O34 C71 C70 112.2(8) . .
O34 C71 H71A 109.2 . .
C70 C71 H71A 109.2 . .
O34 C71 H71B 109.2 . .
C70 C71 H71B 109.2 . .
H71A C71 H71B 107.9 . .
O35 C72 C70 106.8(14) . .
O35 C72 H72A 110.4 . .
C70 C72 H72A 110.4 . .
O35 C72 H72B 110.4 . .
C70 C72 H72B 110.4 . .
H72A C72 H72B 108.6 . .
C70 C73 O36 117.9(16) . .
C70 C73 H73A 107.8 . .
O36 C73 H73A 107.8 . .
C70 C73 H73B 107.8 . .
O36 C73 H73B 107.8 . .
H73A C73 H73B 107.2 . .
O32 C74 H74A 109.5 . .
O32 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
O32 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O37 C75 H75A 109.5 . .
O37 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
O37 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
H1WA O1W H1WB 116(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 1.891(5) .
Mn1 O5 1.894(5) .
Mn1 O1 1.894(4) .
Mn1 N2 1.991(6) .
Mn1 O2 2.361(8) .
Mn1 N7 2.396(6) .
Mn2 O9 1.884(5) .
Mn2 O10 1.893(5) .
Mn2 O1 1.896(5) .
Mn2 N1 1.997(6) .
Mn2 N7 2.363(6) .
Mn2 N4 2.396(8) .
Mn3 O15 1.878(5) .
Mn3 O1 1.886(4) .
Mn3 O14 1.887(6) .
Mn3 N3 1.998(8) .
Mn3 N4 2.286(8) .
Mn3 O2 2.832(10) .
Mn4 O10 2.140(5) .
Mn4 O15 2.170(5) .
Mn4 O5 2.178(4) .
Mn4 O19 2.223(6) .
Mn4 O18 2.252(6) .
Mn4 N10 2.270(7) .
Mn5 O24 1.880(4) .
Mn5 O20 1.909(5) .
Mn5 O23 1.909(5) .
Mn5 N16 1.997(7) .
Mn5 N13 2.322(7) .
Mn5 N12 2.392(7) .
Mn6 O28 1.889(5) .
Mn6 O20 1.890(5) .
Mn6 O29 1.897(5) .
Mn6 N17 1.973(6) .
Mn6 O21 2.426(8) .
Mn6 N12 2.438(8) .
Mn7 O20 1.878(5) .
Mn7 O33 1.881(5) .
Mn7 O34 1.887(5) .
Mn7 N18 2.001(7) .
Mn7 N13 2.272(8) .
Mn7 O21 2.621(8) .
Mn8 O24 2.131(5) .
Mn8 O29 2.141(5) .
Mn8 O34 2.141(5) .
Mn8 N19 2.298(7) 2_556
Mn8 N19 2.301(7) .
Mn8 N22 2.307(7) .
Mn8 Mn8 3.196(2) 2_556
Cl1 O41 1.424(7) .
Cl1 O39 1.437(8) .
Cl1 O40 1.438(9) .
Cl1 O38 1.443(8) .
Na1 O4 2.346(6) .
Na1 O9 2.360(6) .
Na1 O14 2.371(7) .
Na1 O13 2.425(7) .
Na1 O3 2.457(6) .
Na1 O8 2.492(7) .
Na1 O1 2.722(5) .
Na2 O33 2.360(6) .
Na2 O28 2.372(6) .
Na2 O23 2.380(7) .
Na2 O27 2.454(6) .
Na2 O32 2.483(7) .
Na2 O22 2.502(7) .
Na2 O20 2.738(5) .
O2 C1 1.365(18) .
O3 C2 1.391(10) .
O3 C13 1.440(10) .
O4 C3 1.334(9) .
O5 C10 1.416(9) .
O6 C11 1.417(10) .
O6 H6A 0.8200 .
O7 C12 1.412(10) .
O7 H7A 0.8200 .
O8 C14 1.363(11) .
O8 C25 1.430(11) .
O9 C15 1.364(9) .
O10 C22 1.430(9) .
O11 C23 1.431(10) .
O11 H11 0.8200 .
O12 C24 1.383(17) .
O12 H12 0.8200 .
O13 C26 1.360(12) .
O13 C37 1.438(13) .
O14 C27 1.326(11) .
O15 C34 1.434(9) .
O16 C35 1.458(10) .
O16 H16 0.8200 .
O16' C35 1.454(10) .
O16' H16' 0.8200 .
O17 C36 1.431(10) .
O17 H17 0.8200 .
O17' C36 1.442(10) .
O17' H17' 0.8200 .
O18 C38 1.313(15) .
O22 C39 1.376(11) .
O22 C50 1.444(11) .
O23 C40 1.338(9) .
O24 C47 1.403(11) .
O25 C48 1.331(14) .
O25 H25 0.8200 .
O25' C48 1.342(18) .
O25' H25' 0.8200 .
O26 C49 1.353(14) .
O26 H26 0.8200 .
O27 C51 1.384(11) .
O27 C62 1.452(11) .
O28 C52 1.372(10) .
O29 C59 1.427(8) .
O30 C60 1.396(15) .
O30 H30 0.8200 .
O30' C60 1.392(19) .
O30' H30' 0.8200 .
O31 C61 1.442(11) .
O31 H31 0.8200 .
O32 C63 1.381(10) .
O32 C74 1.453(12) .
O33 C64 1.352(9) .
O34 C71 1.377(12) .
O35 C72 1.462(10) .
O35 H35 0.8200 .
O36 C73 1.432(10) .
O36 H36 0.8200 .
O37 C75 1.45(2) .
O37 H37 0.8200 .
N1 C20 1.299(9) .
N1 C21 1.489(10) .
N2 C8 1.288(9) .
N2 C9 1.485(9) .
N3 C32 1.305(14) .
N3 C33 1.497(12) .
N4 N5 1.150(10) .
N5 N6 1.154(14) .
N7 N8 1.186(9) .
N8 N9 1.145(10) .
N10 N11 1.147(9) .
N11 N12 1.191(9) .
N13 N14 1.182(9) .
N14 N15 1.17(2) .
N14 N15' 1.18(2) .
N15 N15' 1.00(3) .
N16 C45 1.287(9) .
N16 C46 1.508(9) .
N17 C57 1.296(10) .
N17 C58 1.487(9) .
N18 C69 1.278(11) .
N18 C70 1.486(11) .
N19 N20 1.156(10) .
N19 Mn8 2.298(7) 2_556
N20 N21 1.146(13) .
N22 N23 1.182(14) .
N22 Mn8 2.307(7) 2_556
N23 N24 1.168(16) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C7 1.347(12) .
C2 C3 1.414(11) .
C3 C4 1.404(11) .
C4 C8 1.421(11) .
C4 C5 1.437(11) .
C5 C6 1.338(13) .
C5 H5 0.9300 .
C6 C7 1.394(14) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C11 1.522(11) .
C9 C12 1.535(11) .
C9 C10 1.548(11) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C19 1.381(13) .
C14 C15 1.398(11) .
C15 C16 1.405(11) .
C16 C17 1.411(11) .
C16 C20 1.420(11) .
C17 C18 1.381(14) .
C17 H17A 0.9300 .
C18 C19 1.386(15) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C23 1.515(13) .
C21 C22 1.524(11) .
C21 C24 1.546(13) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C31 1.368(15) .
C26 C27 1.426(15) .
C27 C28 1.413(15) .
C28 C29 1.399(18) .
C28 C32 1.407(18) .
C29 C30 1.35(2) .
C29 H29 0.9300 .
C30 C31 1.37(2) .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C32 H32 0.9300 .
C33 C34 1.475(8) .
C33 C35 1.484(8) .
C33 C36 1.512(9) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C44 1.370(13) .
C39 C40 1.425(11) .
C40 C41 1.412(12) .
C41 C45 1.420(12) .
C41 C42 1.450(12) .
C42 C43 1.373(14) .
C42 H42 0.9300 .
C43 C44 1.371(15) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 C48 1.476(16) .
C46 C47 1.510(13) .
C46 C49 1.528(16) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 C56 1.368(13) .
C51 C52 1.426(11) .
C52 C53 1.383(12) .
C53 C54 1.429(12) .
C53 C57 1.440(12) .
C54 C55 1.384(14) .
C54 H54 0.9300 .
C55 C56 1.377(15) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C57 H57 0.9300 .
C58 C61 1.525(12) .
C58 C59 1.538(11) .
C58 C60 1.544(11) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C63 C68 1.360(12) .
C63 C64 1.422(11) .
C64 C65 1.382(12) .
C65 C66 1.421(13) .
C65 C69 1.459(12) .
C66 C67 1.349(15) .
C66 H66 0.9300 .
C67 C68 1.405(15) .
C67 H67 0.9300 .
C68 H68 0.9300 .
C69 H69 0.9300 .
C70 C73 1.424(9) .
C70 C72 1.495(9) .
C70 C71 1.569(15) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
O1W H1WA 0.93(2) .
O1W H1WB 0.93(2) .
