#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/96/4339699.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_4339699
loop_
_publ_author_name
'Du, Zi-Yi'
'Prosvirin, Andrey V.'
'Mao, Jiang-Gao'
_publ_section_title
;
 Novel manganese(II) sulfonate-phosphonates with dinuclear, tetranuclear,
 and hexanuclear clusters.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9884
_journal_page_last               9894
_journal_paper_doi               10.1021/ic701213g
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C180 H142 Mn6 N24 O44 P6 S6'
_chemical_formula_weight         4053.00
_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                83.964(5)
_cell_angle_beta                 79.984(5)
_cell_angle_gamma                64.913(4)
_cell_formula_units_Z            1
_cell_length_a                   14.5331(17)
_cell_length_b                   15.438(2)
_cell_length_c                   22.174(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4434.3(10)
_computing_cell_refinement       'Mercury CCD'
_computing_data_collection       'Mercury CCD'
_computing_data_reduction        'Mercury CCD'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Mercury CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34712
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9008
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2078
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.446
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         20008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0612
_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)+(0.0994P)²+4.7988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                16864
_reflns_number_total             20008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701213g-file001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

;
_cod_original_cell_volume        4434.1(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339699
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
Mn1 Mn 0.83523(3) 0.47678(3) 0.017549(19) 0.03266(11) Uani 1 1 d .
Mn2 Mn 0.25560(3) 0.53328(3) 0.305711(18) 0.03014(10) Uani 1 1 d .
Mn3 Mn 0.32371(3) 0.83407(3) 0.46102(2) 0.03690(11) Uani 1 1 d .
P1 P 0.97061(5) 0.55205(5) -0.09974(3) 0.03154(15) Uani 1 1 d .
P2 P 0.20981(5) 0.70717(5) 0.40685(3) 0.03223(15) Uani 1 1 d .
P3 P 0.05752(6) 0.51297(6) 0.40983(3) 0.03910(17) Uani 1 1 d .
S1 S 0.69196(7) 0.93349(6) -0.07376(5) 0.0515(2) Uani 1 1 d .
S2 S -0.14748(8) 0.97950(9) 0.32349(5) 0.0741(3) Uani 1 1 d .
S3 S -0.23427(9) 0.51802(15) 0.28010(5) 0.0991(6) Uani 1 1 d .
N1 N 0.9334(2) 0.32189(17) -0.00520(12) 0.0431(6) Uani 1 1 d .
N2 N 0.7855(2) 0.3839(2) 0.09352(13) 0.0475(6) Uani 1 1 d .
N3 N 0.68735(19) 0.50145(18) -0.02308(11) 0.0392(5) Uani 1 1 d .
N4 N 0.71149(19) 0.61769(17) 0.05107(12) 0.0402(5) Uani 1 1 d .
N5 N 0.14041(19) 0.63679(18) 0.24574(11) 0.0392(5) Uani 1 1 d .
N6 N 0.3366(2) 0.61686(19) 0.23941(11) 0.0409(5) Uani 1 1 d .
N7 N 0.41069(17) 0.41955(17) 0.32699(11) 0.0348(5) Uani 1 1 d .
N8 N 0.30763(17) 0.41403(16) 0.23824(11) 0.0339(5) Uani 1 1 d .
N9 N 0.4058(2) 0.8950(2) 0.51373(13) 0.0481(6) Uani 1 1 d .
N10 N 0.4827(2) 0.7179(2) 0.46835(14) 0.0495(6) Uani 1 1 d .
N11 N 0.3860(2) 0.8824(2) 0.36628(13) 0.0461(6) Uani 1 1 d .
N12 N 0.2070(2) 0.98216(19) 0.43796(14) 0.0489(6) Uani 1 1 d .
C1 C 0.9311(2) 0.67841(19) -0.11901(13) 0.0344(5) Uani 1 1 d .
C2 C 0.8423(2) 0.74810(19) -0.08879(13) 0.0350(6) Uani 1 1 d .
H2A H 0.8037 0.7304 -0.0560 0.042 Uiso 1 1 calc R
C3 C 0.8111(2) 0.8443(2) -0.10747(15) 0.0420(6) Uani 1 1 d .
C4 C 0.8706(3) 0.8711(2) -0.15439(18) 0.0543(8) Uani 1 1 d .
H4A H 0.8508 0.9353 -0.1662 0.065 Uiso 1 1 calc R
C5 C 0.9599(3) 0.8026(3) -0.18406(18) 0.0571(9) Uani 1 1 d .
H5A H 0.9999 0.8209 -0.2156 0.068 Uiso 1 1 calc R
C6 C 0.9896(2) 0.7067(2) -0.16673(16) 0.0476(7) Uani 1 1 d .
H6A H 1.0492 0.6610 -0.1871 0.057 Uiso 1 1 calc R
C7 C 0.1412(2) 0.8067(2) 0.35748(13) 0.0370(6) Uani 1 1 d .
C8 C 0.0344(2) 0.8483(2) 0.35964(14) 0.0456(7) Uani 1 1 d .
H8A H -0.0058 0.8242 0.3872 0.055 Uiso 1 1 calc R
C9 C -0.0115(3) 0.9257(2) 0.32057(15) 0.0492(8) Uani 1 1 d .
C10 C 0.0471(3) 0.9628(3) 0.27976(19) 0.0594(9) Uani 1 1 d .
H10A H 0.0156 1.0154 0.2544 0.071 Uiso 1 1 calc R
C11 C 0.1537(3) 0.9210(3) 0.27675(18) 0.0584(9) Uani 1 1 d .
H11A H 0.1936 0.9451 0.2491 0.070 Uiso 1 1 calc R
C12 C 0.1995(3) 0.8436(2) 0.31505(15) 0.0451(7) Uani 1 1 d .
H12A H 0.2706 0.8155 0.3125 0.054 Uiso 1 1 calc R
C13 C -0.0652(2) 0.5757(3) 0.38409(16) 0.0476(7) Uani 1 1 d .
C14 C -0.1013(2) 0.5283(3) 0.35048(16) 0.0506(8) Uani 1 1 d .
H14A H -0.0647 0.4629 0.3450 0.061 Uiso 1 1 calc R
C15 C -0.1913(3) 0.5777(4) 0.32512(19) 0.0699(12) Uani 1 1 d .
C16 C -0.2437(4) 0.6744(5) 0.3319(3) 0.107(2) Uani 1 1 d .
H16A H -0.3031 0.7078 0.3142 0.129 Uiso 1 1 calc R
C17 C -0.2093(5) 0.7225(4) 0.3647(4) 0.124(3) Uani 1 1 d .
H17A H -0.2451 0.7883 0.3685 0.149 Uiso 1 1 calc R
C18 C -0.1204(4) 0.6729(4) 0.3925(3) 0.0859(15) Uani 1 1 d .
H18A H -0.0989 0.7050 0.4163 0.103 Uiso 1 1 calc R
C19 C 1.0135(3) 0.2924(3) -0.04838(18) 0.0548(8) Uani 1 1 d .
H19A H 1.0246 0.3378 -0.0761 0.066 Uiso 1 1 calc R
C20 C 1.0828(3) 0.1966(3) -0.0549(2) 0.0704(12) Uani 1 1 d .
H20A H 1.1399 0.1796 -0.0851 0.084 Uiso 1 1 calc R
C21 C 1.0657(4) 0.1296(3) -0.0171(3) 0.0783(15) Uani 1 1 d .
H21A H 1.1098 0.0653 -0.0218 0.094 Uiso 1 1 calc R
C22 C 0.9811(4) 0.1567(3) 0.0297(2) 0.0678(12) Uani 1 1 d .
C23 C 0.9578(6) 0.0907(3) 0.0733(3) 0.102(2) Uani 1 1 d .
H23A H 0.9961 0.0254 0.0684 0.122 Uiso 1 1 calc R
C24 C 0.8819(6) 0.1207(4) 0.1212(3) 0.105(2) Uani 1 1 d .
H24A H 0.8685 0.0759 0.1483 0.126 Uiso 1 1 calc R
C25 C 0.8215(4) 0.2210(4) 0.1308(2) 0.0768(14) Uani 1 1 d .
C26 C 0.7519(5) 0.2567(5) 0.1832(3) 0.101(2) Uani 1 1 d .
H26A H 0.7400 0.2150 0.2137 0.121 Uiso 1 1 calc R
C27 C 0.7010(4) 0.3532(5) 0.1898(2) 0.0931(18) Uani 1 1 d .
H27A H 0.6538 0.3777 0.2245 0.112 Uiso 1 1 calc R
C28 C 0.7202(3) 0.4141(4) 0.14431(19) 0.0644(10) Uani 1 1 d .
H28A H 0.6855 0.4797 0.1496 0.077 Uiso 1 1 calc R
C29 C 0.8378(3) 0.2881(3) 0.08688(17) 0.0529(8) Uani 1 1 d .
C30 C 0.9174(3) 0.2553(2) 0.03530(17) 0.0498(8) Uani 1 1 d .
C31 C 0.6737(3) 0.4441(3) -0.05722(16) 0.0513(8) Uani 1 1 d .
H31A H 0.7248 0.3826 -0.0631 0.062 Uiso 1 1 calc R
C32 C 0.5850(3) 0.4721(4) -0.08524(18) 0.0659(11) Uani 1 1 d .
H32A H 0.5776 0.4294 -0.1086 0.079 Uiso 1 1 calc R
C33 C 0.5108(3) 0.5617(4) -0.07763(19) 0.0671(11) Uani 1 1 d .
H33A H 0.4520 0.5810 -0.0961 0.081 Uiso 1 1 calc R
C34 C 0.5218(2) 0.6260(3) -0.04206(16) 0.0521(8) Uani 1 1 d .
C35 C 0.4483(3) 0.7234(3) -0.0325(2) 0.0696(12) Uani 1 1 d .
H35A H 0.3890 0.7465 -0.0508 0.084 Uiso 1 1 calc R
C36 C 0.4625(3) 0.7814(3) 0.0015(2) 0.0677(11) Uani 1 1 d .
H36A H 0.4134 0.8439 0.0066 0.081 Uiso 1 1 calc R
C37 C 0.5520(3) 0.7488(2) 0.03045(18) 0.0529(9) Uani 1 1 d .
C38 C 0.5711(3) 0.8066(3) 0.0674(2) 0.0637(11) Uani 1 1 d .
H38A H 0.5255 0.8704 0.0721 0.076 Uiso 1 1 calc R
C39 C 0.6555(3) 0.7697(3) 0.0961(2) 0.0650(11) Uani 1 1 d .
H39A H 0.6674 0.8072 0.1213 0.078 Uiso 1 1 calc R
C40 C 0.7245(3) 0.6739(3) 0.08714(18) 0.0531(8) Uani 1 1 d .
H40A H 0.7819 0.6486 0.1073 0.064 Uiso 1 1 calc R
C41 C 0.6262(2) 0.6537(2) 0.02323(14) 0.0387(6) Uani 1 1 d .
C42 C 0.6119(2) 0.5917(2) -0.01493(13) 0.0384(6) Uani 1 1 d .
C43 C 0.0443(3) 0.6471(3) 0.24926(16) 0.0530(8) Uani 1 1 d .
H43A H 0.0254 0.6014 0.2717 0.064 Uiso 1 1 calc R
C44 C -0.0303(3) 0.7235(3) 0.22079(19) 0.0657(11) Uani 1 1 d .
H44A H -0.0977 0.7297 0.2260 0.079 Uiso 1 1 calc R
C45 C -0.0033(3) 0.7873(3) 0.18611(19) 0.0685(12) Uani 1 1 d .
H45A H -0.0525 0.8392 0.1677 0.082 Uiso 1 1 calc R
C46 C 0.0995(3) 0.7764(2) 0.17718(16) 0.0590(10) Uani 1 1 d .
C47 C 0.1357(5) 0.8385(3) 0.1390(2) 0.0794(14) Uani 1 1 d .
H47A H 0.0910 0.8871 0.1161 0.095 Uiso 1 1 calc R
C48 C 0.2317(5) 0.8290(3) 0.1351(2) 0.0784(14) Uani 1 1 d .
H48A H 0.2528 0.8707 0.1093 0.094 Uiso 1 1 calc R
C49 C 0.3034(4) 0.7559(3) 0.16976(17) 0.0604(10) Uani 1 1 d .
C50 C 0.4016(4) 0.7479(4) 0.1715(2) 0.0745(13) Uani 1 1 d .
H50A H 0.4237 0.7920 0.1495 0.089 Uiso 1 1 calc R
C51 C 0.4668(4) 0.6748(4) 0.2056(2) 0.0714(12) Uani 1 1 d .
H51A H 0.5331 0.6685 0.2066 0.086 Uiso 1 1 calc R
C52 C 0.4307(3) 0.6106(3) 0.23861(17) 0.0536(8) Uani 1 1 d .
H52A H 0.4748 0.5610 0.2612 0.064 Uiso 1 1 calc R
C53 C 0.2731(3) 0.6890(2) 0.20610(13) 0.0437(7) Uani 1 1 d .
C54 C 0.1692(3) 0.6996(2) 0.20970(13) 0.0425(7) Uani 1 1 d .
C55 C 0.2603(2) 0.4139(2) 0.19208(15) 0.0437(7) Uani 1 1 d .
H55A H 0.2008 0.4672 0.1852 0.052 Uiso 1 1 calc R
C56 C 0.2965(3) 0.3369(3) 0.15340(15) 0.0491(7) Uani 1 1 d .
H56A H 0.2620 0.3400 0.1211 0.059 Uiso 1 1 calc R
C57 C 0.3818(3) 0.2577(2) 0.16321(16) 0.0486(7) Uani 1 1 d .
H57A H 0.4055 0.2058 0.1381 0.058 Uiso 1 1 calc R
C58 C 0.4344(2) 0.2546(2) 0.21142(15) 0.0406(6) Uani 1 1 d .
C59 C 0.5253(3) 0.1744(2) 0.22490(18) 0.0540(8) Uani 1 1 d .
H59A H 0.5502 0.1200 0.2019 0.065 Uiso 1 1 calc R
C60 C 0.5757(3) 0.1756(2) 0.26981(18) 0.0529(8) Uani 1 1 d .
H60A H 0.6336 0.1216 0.2782 0.063 Uiso 1 1 calc R
C61 C 0.5408(2) 0.2596(2) 0.30502(14) 0.0399(6) Uani 1 1 d .
C62 C 0.5956(3) 0.2690(3) 0.34835(16) 0.0514(8) Uani 1 1 d .
H62A H 0.6571 0.2188 0.3560 0.062 Uiso 1 1 calc R
C63 C 0.5587(3) 0.3516(3) 0.37904(16) 0.0544(9) Uani 1 1 d .
H63A H 0.5953 0.3589 0.4072 0.065 Uiso 1 1 calc R
C64 C 0.4648(3) 0.4255(2) 0.36771(15) 0.0469(7) Uani 1 1 d .
H64A H 0.4392 0.4811 0.3896 0.056 Uiso 1 1 calc R
C65 C 0.4493(2) 0.33863(18) 0.29490(12) 0.0316(5) Uani 1 1 d .
C66 C 0.3946(2) 0.33588(18) 0.24739(12) 0.0315(5) Uani 1 1 d .
C67 C 0.3644(3) 0.9799(3) 0.5383(2) 0.0665(11) Uani 1 1 d .
H67A H 0.2993 1.0229 0.5306 0.080 Uiso 1 1 calc R
C68 C 0.4155(4) 1.0075(4) 0.5757(2) 0.0890(17) Uani 1 1 d .
H68A H 0.3845 1.0677 0.5926 0.107 Uiso 1 1 calc R
C69 C 0.5094(5) 0.9460(5) 0.5869(2) 0.0892(17) Uani 1 1 d .
H69A H 0.5436 0.9634 0.6118 0.107 Uiso 1 1 calc R
C70 C 0.5561(4) 0.8561(4) 0.5614(2) 0.0712(13) Uani 1 1 d .
C71 C 0.6569(5) 0.7855(6) 0.5699(3) 0.105(2) Uani 1 1 d .
H71A H 0.6956 0.8007 0.5928 0.126 Uiso 1 1 calc R
C72 C 0.6964(4) 0.7006(6) 0.5465(3) 0.106(2) Uani 1 1 d .
H72A H 0.7616 0.6571 0.5537 0.127 Uiso 1 1 calc R
C73 C 0.6412(3) 0.6732(4) 0.5100(2) 0.0749(13) Uani 1 1 d .
C74 C 0.6778(4) 0.5831(4) 0.4860(3) 0.098(2) Uani 1 1 d .
H74A H 0.7428 0.5375 0.4919 0.117 Uiso 1 1 calc R
C75 C 0.6186(4) 0.5611(4) 0.4539(3) 0.0935(18) Uani 1 1 d .
H75A H 0.6429 0.5012 0.4373 0.112 Uiso 1 1 calc R
C76 C 0.5201(3) 0.6313(3) 0.4465(2) 0.0701(11) Uani 1 1 d .
H76A H 0.4794 0.6161 0.4252 0.084 Uiso 1 1 calc R
C77 C 0.5422(2) 0.7396(3) 0.49963(17) 0.0518(8) Uani 1 1 d .
C78 C 0.5004(3) 0.8322(3) 0.52503(16) 0.0499(8) Uani 1 1 d .
C79 C 0.4721(3) 0.8322(4) 0.33033(19) 0.0675(11) Uani 1 1 d .
H79A H 0.5139 0.7712 0.3440 0.081 Uiso 1 1 calc R
C80 C 0.5032(4) 0.8661(5) 0.2730(2) 0.0869(15) Uani 1 1 d .
H80A H 0.5645 0.8286 0.2494 0.104 Uiso 1 1 calc R
C81 C 0.4435(4) 0.9533(5) 0.2524(2) 0.0857(15) Uani 1 1 d .
H81A H 0.4630 0.9766 0.2143 0.103 Uiso 1 1 calc R
C82 C 0.3513(4) 1.0098(3) 0.2886(2) 0.0679(11) Uani 1 1 d .
C83 C 0.2829(6) 1.1042(4) 0.2694(3) 0.0913(17) Uani 1 1 d .
H83A H 0.2987 1.1303 0.2314 0.110 Uiso 1 1 calc R
C84 C 0.1974(6) 1.1540(4) 0.3059(3) 0.099(2) Uani 1 1 d .
H84A H 0.1558 1.2156 0.2932 0.119 Uiso 1 1 calc R
C85 C 0.1664(4) 1.1168(3) 0.3641(2) 0.0727(12) Uani 1 1 d .
C86 C 0.0749(5) 1.1648(4) 0.4031(3) 0.103(2) Uani 1 1 d .
H86A H 0.0296 1.2259 0.3919 0.124 Uiso 1 1 calc R
C87 C 0.0518(4) 1.1227(4) 0.4571(3) 0.0967(18) Uani 1 1 d .
H87A H -0.0085 1.1550 0.4832 0.116 Uiso 1 1 calc R
C88 C 0.1192(3) 1.0312(3) 0.4729(2) 0.0689(11) Uani 1 1 d .
H88A H 0.1021 1.0028 0.5096 0.083 Uiso 1 1 calc R
C89 C 0.2309(3) 1.0239(2) 0.38426(17) 0.0494(8) Uani 1 1 d .
C90 C 0.3251(3) 0.9709(2) 0.34581(16) 0.0480(7) Uani 1 1 d .
O1 O 0.88020(16) 0.53718(15) -0.06509(10) 0.0403(4) Uani 1 1 d .
O2 O 1.06645(15) 0.51339(15) -0.07079(10) 0.0412(5) Uani 1 1 d .
O3 O 0.99605(19) 0.50337(16) -0.16353(10) 0.0475(5) Uani 1 1 d .
H3A H 1.0542 0.4954 -0.1795 0.071 Uiso 1 1 calc R
O4 O 0.6180(2) 0.8938(2) -0.0694(2) 0.0905(11) Uani 1 1 d .
O5 O 0.7080(3) 0.9538(4) -0.0176(3) 0.166(3) Uani 1 1 d .
O6 O 0.6674(3) 1.0132(3) -0.1168(2) 0.1231(18) Uani 1 1 d .
O7 O 0.12672(17) 0.69918(16) 0.46047(10) 0.0445(5) Uani 1 1 d .
H7A H 0.1136 0.6543 0.4547 0.067 Uiso 1 1 calc R
O8 O 0.28194(17) 0.73407(15) 0.43297(10) 0.0440(5) Uani 1 1 d .
O9 O 0.25974(16) 0.61671(14) 0.37227(9) 0.0396(4) Uani 1 1 d .
O10 O -0.1844(3) 1.0634(4) 0.3521(3) 0.148(2) Uani 1 1 d .
O11 O -0.1697(3) 0.9812(3) 0.2649(2) 0.1183(17) Uani 1 1 d .
O12 O -0.1846(3) 0.9131(4) 0.3635(3) 0.155(2) Uani 1 1 d .
O13 O 0.0631(2) 0.5674(2) 0.46100(10) 0.0537(6) Uani 1 1 d .
O14 O 0.14079(16) 0.49446(17) 0.35626(10) 0.0443(5) Uani 1 1 d .
O15 O 0.05887(18) 0.41365(17) 0.43464(11) 0.0491(5) Uani 1 1 d .
H15A H 0.0205 0.4204 0.4673 0.074 Uiso 1 1 calc R
O16 O -0.1863(3) 0.5243(4) 0.21939(17) 0.1223(17) Uani 1 1 d .
O17 O -0.1931(6) 0.4156(5) 0.3038(2) 0.175(3) Uani 1 1 d .
O18 O -0.3435(5) 0.5656(5) 0.2885(3) 0.159(2) Uiso 1 1 d .
O1W O 0.2285(2) 0.8336(2) 0.54868(11) 0.0575(6) Uani 1 1 d .
O2W O 0.2017(4) 0.6725(3) 0.5811(2) 0.1071(14) Uani 1 1 d .
O3W O 0.5882(3) 1.0121(2) 0.10004(16) 0.0833(9) Uani 1 1 d .
O4W O -0.2661(4) 0.9094(4) 0.1876(3) 0.161(3) 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'
P P 0.1023 0.0942 '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'
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
O2 Mn1 O1 99.51(9) 2_765 .
O2 Mn1 N4 90.77(9) 2_765 .
O1 Mn1 N4 93.71(9) . .
O2 Mn1 N1 95.09(9) 2_765 .
O1 Mn1 N1 96.93(9) . .
N4 Mn1 N1 166.83(10) . .
O2 Mn1 N2 90.70(9) 2_765 .
O1 Mn1 N2 166.24(10) . .
N4 Mn1 N2 95.37(10) . .
N1 Mn1 N2 72.82(11) . .
O2 Mn1 N3 162.64(9) 2_765 .
O1 Mn1 N3 86.75(8) . .
N4 Mn1 N3 72.59(9) . .
N1 Mn1 N3 100.24(9) . .
N2 Mn1 N3 86.13(9) . .
O9 Mn2 O14 96.56(9) . .
O9 Mn2 N5 105.34(9) . .
O14 Mn2 N5 90.34(9) . .
O9 Mn2 N8 160.46(8) . .
O14 Mn2 N8 93.17(9) . .
N5 Mn2 N8 91.46(9) . .
O9 Mn2 N7 88.41(8) . .
O14 Mn2 N7 107.42(9) . .
N5 Mn2 N7 156.34(9) . .
N8 Mn2 N7 72.49(8) . .
O9 Mn2 N6 83.81(9) . .
O14 Mn2 N6 161.58(9) . .
N5 Mn2 N6 71.92(9) . .
N8 Mn2 N6 92.24(9) . .
N7 Mn2 N6 91.00(9) . .
O8 Mn3 O1W 87.71(10) . .
O8 Mn3 N12 108.55(10) . .
O1W Mn3 N12 89.79(11) . .
O8 Mn3 N10 89.56(10) . .
O1W Mn3 N10 107.03(11) . .
N12 Mn3 N10 155.98(11) . .
O8 Mn3 N9 158.11(10) . .
O1W Mn3 N9 85.77(10) . .
N12 Mn3 N9 92.31(11) . .
N10 Mn3 N9 72.51(11) . .
O8 Mn3 N11 99.19(10) . .
O1W Mn3 N11 162.21(10) . .
N12 Mn3 N11 72.49(11) . .
N10 Mn3 N11 89.50(10) . .
N9 Mn3 N11 93.24(10) . .
O2 P1 O1 117.36(12) . .
O2 P1 O3 108.35(13) . .
O1 P1 O3 106.46(13) . .
O2 P1 C1 110.56(13) . .
O1 P1 C1 108.60(12) . .
O3 P1 C1 104.71(13) . .
O9 P2 O8 114.88(13) . .
O9 P2 O7 109.64(12) . .
O8 P2 O7 108.72(13) . .
O9 P2 C7 110.21(13) . .
O8 P2 C7 106.88(13) . .
O7 P2 C7 106.12(13) . .
O14 P3 O13 115.84(13) . .
O14 P3 O15 107.23(13) . .
O13 P3 O15 110.51(14) . .
O14 P3 C13 109.61(14) . .
O13 P3 C13 108.81(16) . .
O15 P3 C13 104.21(15) . .
O5 S1 O4 114.6(4) . .
O5 S1 O6 113.5(4) . .
O4 S1 O6 109.5(3) . .
O5 S1 C3 106.9(2) . .
O4 S1 C3 106.10(16) . .
O6 S1 C3 105.6(2) . .
O10 S2 O11 118.2(3) . .
O10 S2 O12 108.1(4) . .
O11 S2 O12 108.4(4) . .
O10 S2 C9 108.0(2) . .
O11 S2 C9 108.2(2) . .
O12 S2 C9 105.2(2) . .
O16 S3 O18 114.7(3) . .
O16 S3 O17 110.0(4) . .
O18 S3 O17 114.2(4) . .
O16 S3 C15 105.4(3) . .
O18 S3 C15 106.5(3) . .
O17 S3 C15 105.2(2) . .
C19 N1 C30 118.1(3) . .
C19 N1 Mn1 124.9(2) . .
C30 N1 Mn1 116.2(2) . .
C28 N2 C29 118.0(3) . .
C28 N2 Mn1 126.9(3) . .
C29 N2 Mn1 114.8(2) . .
C31 N3 C42 118.1(3) . .
C31 N3 Mn1 128.3(2) . .
C42 N3 Mn1 113.15(19) . .
C40 N4 C41 118.5(3) . .
C40 N4 Mn1 124.1(2) . .
C41 N4 Mn1 116.2(2) . .
C43 N5 C54 118.1(3) . .
C43 N5 Mn2 124.8(2) . .
C54 N5 Mn2 116.6(2) . .
C52 N6 C53 117.9(3) . .
C52 N6 Mn2 127.0(2) . .
C53 N6 Mn2 114.2(2) . .
C64 N7 C65 118.0(2) . .
C64 N7 Mn2 126.2(2) . .
C65 N7 Mn2 115.79(17) . .
C55 N8 C66 117.9(2) . .
C55 N8 Mn2 126.3(2) . .
C66 N8 Mn2 115.84(17) . .
C67 N9 C78 119.0(3) . .
C67 N9 Mn3 125.7(3) . .
C78 N9 Mn3 114.9(2) . .
C76 N10 C77 118.3(3) . .
C76 N10 Mn3 125.4(3) . .
C77 N10 Mn3 116.2(2) . .
C79 N11 C90 117.9(3) . .
C79 N11 Mn3 127.0(3) . .
C90 N11 Mn3 115.0(2) . .
C88 N12 C89 118.0(3) . .
C88 N12 Mn3 125.6(3) . .
C89 N12 Mn3 116.4(2) . .
C6 C1 C2 118.9(3) . .
C6 C1 P1 118.9(2) . .
C2 C1 P1 122.1(2) . .
C1 C2 C3 120.3(3) . .
C4 C3 C2 119.8(3) . .
C4 C3 S1 119.0(2) . .
C2 C3 S1 121.0(2) . .
C3 C4 C5 120.2(3) . .
C6 C5 C4 120.1(3) . .
C5 C6 C1 120.5(3) . .
C12 C7 C8 118.7(3) . .
C12 C7 P2 117.3(2) . .
C8 C7 P2 124.0(2) . .
C9 C8 C7 119.9(3) . .
C10 C9 C8 120.7(3) . .
C10 C9 S2 119.2(3) . .
C8 C9 S2 120.1(3) . .
C9 C10 C11 119.8(3) . .
C12 C11 C10 119.6(4) . .
C11 C12 C7 121.3(3) . .
C18 C13 C14 119.4(4) . .
C18 C13 P3 120.5(3) . .
C14 C13 P3 119.8(3) . .
C15 C14 C13 120.7(4) . .
C16 C15 C14 119.6(5) . .
C16 C15 S3 119.8(4) . .
C14 C15 S3 120.5(4) . .
C15 C16 C17 120.6(5) . .
C16 C17 C18 120.4(5) . .
C13 C18 C17 119.1(6) . .
N1 C19 C20 123.6(4) . .
C21 C20 C19 119.1(4) . .
C20 C21 C22 119.8(4) . .
C21 C22 C30 117.8(4) . .
C21 C22 C23 124.0(5) . .
C30 C22 C23 118.2(5) . .
C24 C23 C22 121.9(5) . .
C23 C24 C25 120.9(4) . .
C26 C25 C29 117.3(5) . .
C26 C25 C24 123.8(5) . .
C29 C25 C24 118.8(5) . .
C27 C26 C25 119.9(4) . .
C26 C27 C28 119.3(5) . .
N2 C28 C27 123.2(5) . .
N2 C29 C25 122.3(4) . .
N2 C29 C30 117.9(3) . .
C25 C29 C30 119.7(4) . .
N1 C30 C22 121.5(4) . .
N1 C30 C29 118.3(3) . .
C22 C30 C29 120.1(3) . .
N3 C31 C32 122.8(4) . .
C33 C32 C31 119.0(4) . .
C32 C33 C34 120.4(3) . .
C33 C34 C42 116.7(3) . .
C33 C34 C35 124.5(4) . .
C42 C34 C35 118.8(4) . .
C36 C35 C34 122.1(4) . .
C35 C36 C37 120.8(4) . .
C38 C37 C41 117.0(3) . .
C38 C37 C36 123.4(3) . .
C41 C37 C36 119.6(4) . .
C39 C38 C37 120.4(3) . .
C38 C39 C40 118.8(4) . .
N4 C40 C39 122.9(4) . .
N4 C41 C37 122.3(3) . .
N4 C41 C42 118.1(3) . .
C37 C41 C42 119.6(3) . .
N3 C42 C34 122.8(3) . .
N3 C42 C41 118.0(3) . .
C34 C42 C41 119.1(3) . .
N5 C43 C44 123.3(4) . .
C45 C44 C43 119.0(4) . .
C44 C45 C46 120.3(3) . .
C45 C46 C54 117.1(4) . .
C45 C46 C47 124.0(4) . .
C54 C46 C47 118.9(4) . .
C48 C47 C46 121.8(4) . .
C47 C48 C49 121.4(4) . .
C50 C49 C53 117.0(4) . .
C50 C49 C48 123.7(4) . .
C53 C49 C48 119.3(4) . .
C51 C50 C49 120.3(4) . .
C50 C51 C52 118.3(4) . .
N6 C52 C51 123.4(4) . .
N6 C53 C49 123.0(3) . .
N6 C53 C54 118.2(3) . .
C49 C53 C54 118.8(3) . .
N5 C54 C46 122.0(3) . .
N5 C54 C53 118.3(3) . .
C46 C54 C53 119.7(3) . .
N8 C55 C56 122.7(3) . .
C57 C56 C55 119.7(3) . .
C56 C57 C58 119.7(3) . .
C57 C58 C66 117.2(3) . .
C57 C58 C59 123.5(3) . .
C66 C58 C59 119.3(3) . .
C60 C59 C58 121.8(3) . .
C59 C60 C61 120.5(3) . .
C62 C61 C65 117.1(3) . .
C62 C61 C60 123.3(3) . .
C65 C61 C60 119.6(3) . .
C63 C62 C61 119.9(3) . .
C62 C63 C64 119.1(3) . .
N7 C64 C63 122.8(3) . .
N7 C65 C61 122.9(3) . .
N7 C65 C66 117.6(2) . .
C61 C65 C66 119.4(3) . .
N8 C66 C58 122.8(3) . .
N8 C66 C65 117.8(2) . .
C58 C66 C65 119.4(2) . .
N9 C67 C68 122.2(5) . .
C69 C68 C67 119.2(5) . .
C68 C69 C70 120.4(4) . .
C69 C70 C78 117.7(4) . .
C69 C70 C71 124.7(5) . .
C78 C70 C71 117.6(5) . .
C72 C71 C70 122.5(5) . .
C71 C72 C73 121.5(5) . .
C74 C73 C77 117.4(5) . .
C74 C73 C72 123.8(5) . .
C77 C73 C72 118.7(5) . .
C75 C74 C73 120.4(4) . .
C74 C75 C76 118.5(5) . .
N10 C76 C75 122.9(5) . .
N10 C77 C73 122.5(4) . .
N10 C77 C78 118.2(3) . .
C73 C77 C78 119.2(4) . .
N9 C78 C70 121.5(4) . .
N9 C78 C77 118.0(3) . .
C70 C78 C77 120.5(4) . .
N11 C79 C80 123.4(5) . .
C81 C80 C79 119.0(5) . .
C80 C81 C82 120.1(4) . .
C81 C82 C90 117.7(4) . .
C81 C82 C83 123.2(5) . .
C90 C82 C83 119.1(5) . .
C84 C83 C82 120.1(5) . .
C83 C84 C85 122.9(5) . .
C86 C85 C89 116.3(5) . .
C86 C85 C84 125.0(5) . .
C89 C85 C84 118.7(5) . .
C87 C86 C85 120.5(4) . .
C86 C87 C88 119.2(5) . .
N12 C88 C87 123.0(5) . .
N12 C89 C85 122.9(4) . .
N12 C89 C90 118.4(3) . .
C85 C89 C90 118.7(4) . .
N11 C90 C82 121.9(4) . .
N11 C90 C89 117.6(3) . .
C82 C90 C89 120.5(4) . .
P1 O1 Mn1 141.03(13) . .
P1 O2 Mn1 153.68(14) . 2_765
P1 O3 O16 111.25(15) . 2_665
S1 O4 O3W 127.5(2) . 2_675
S1 O5 O3W 136.7(3) . .
P2 O8 Mn3 151.93(14) . .
P2 O9 Mn2 148.94(14) . .
S2 O11 O4W 145.0(4) . .
P3 O14 Mn2 147.54(15) . .
S3 O17 O2W 134.2(4) . 2_566
Mn3 O1W O2W 116.36(15) . .
O5 O3W O4W 104.05(18) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.066(2) 2_765
Mn1 O1 2.097(2) .
Mn1 N4 2.253(2) .
Mn1 N1 2.262(3) .
Mn1 N2 2.316(3) .
Mn1 N3 2.341(3) .
Mn2 O9 2.083(2) .
Mn2 O14 2.111(2) .
Mn2 N5 2.277(2) .
Mn2 N8 2.281(2) .
Mn2 N7 2.286(2) .
Mn2 N6 2.345(3) .
Mn3 O8 2.066(2) .
Mn3 O1W 2.182(3) .
Mn3 N12 2.266(3) .
Mn3 N10 2.267(3) .
Mn3 N9 2.310(3) .
Mn3 N11 2.318(3) .
P1 O2 1.495(2) .
P1 O1 1.496(2) .
P1 O3 1.584(2) .
P1 C1 1.811(3) .
P2 O9 1.496(2) .
P2 O8 1.496(2) .
P2 O7 1.576(2) .
P2 C7 1.811(3) .
P3 O14 1.495(2) .
P3 O13 1.513(2) .
P3 O15 1.567(2) .
P3 C13 1.794(3) .
S1 O5 1.395(4) .
S1 O4 1.432(3) .
S1 O6 1.432(4) .
S1 C3 1.789(3) .
S2 O10 1.353(4) .
S2 O11 1.388(4) .
S2 O12 1.496(5) .
S2 C9 1.781(3) .
S3 O16 1.418(4) .
S3 O18 1.425(7) .
S3 O17 1.505(6) .
S3 C15 1.769(5) .
N1 C19 1.317(5) .
N1 C30 1.361(4) .
N2 C28 1.323(5) .
N2 C29 1.356(5) .
N3 C31 1.318(4) .
N3 C42 1.365(4) .
N4 C40 1.329(4) .
N4 C41 1.355(4) .
N5 C43 1.327(4) .
N5 C54 1.349(4) .
N6 C52 1.327(4) .
N6 C53 1.353(4) .
N7 C64 1.329(4) .
N7 C65 1.355(3) .
N8 C55 1.329(4) .
N8 C66 1.356(3) .
N9 C67 1.321(5) .
N9 C78 1.353(5) .
N10 C76 1.322(5) .
N10 C77 1.357(5) .
N11 C79 1.328(5) .
N11 C90 1.356(4) .
N12 C88 1.327(5) .
N12 C89 1.356(5) .
C1 C6 1.393(4) .
C1 C2 1.395(4) .
C2 C3 1.396(4) .
C3 C4 1.379(5) .
C4 C5 1.386(5) .
C5 C6 1.385(5) .
C7 C12 1.394(4) .
C7 C8 1.401(4) .
C8 C9 1.389(5) .
C9 C10 1.381(6) .
C10 C11 1.395(6) .
C11 C12 1.378(5) .
C13 C18 1.384(6) .
C13 C14 1.394(5) .
C14 C15 1.389(5) .
C15 C16 1.370(9) .
C16 C17 1.372(10) .
C17 C18 1.406(9) .
C19 C20 1.397(5) .
C20 C21 1.341(7) .
C21 C22 1.405(7) .
C22 C30 1.412(5) .
C22 C23 1.435(7) .
C23 C24 1.349(9) .
C24 C25 1.437(9) .
C25 C26 1.389(9) .
C25 C29 1.412(5) .
C26 C27 1.364(9) .
C27 C28 1.380(6) .
C29 C30 1.438(6) .
C31 C32 1.408(5) .
C32 C33 1.352(7) .
C33 C34 1.406(6) .
C34 C42 1.406(4) .
C34 C35 1.440(6) .
C35 C36 1.330(7) .
C36 C37 1.422(6) .
C37 C38 1.409(6) .
C37 C41 1.411(4) .
C38 C39 1.356(6) .
C39 C40 1.403(5) .
C41 C42 1.441(4) .
C43 C44 1.401(5) .
C44 C45 1.334(7) .
C45 C46 1.411(6) .
C46 C54 1.417(4) .
C46 C47 1.418(6) .
C47 C48 1.328(7) .
C48 C49 1.431(6) .
C49 C50 1.387(7) .
C49 C53 1.413(5) .
C50 C51 1.381(7) .
C51 C52 1.396(6) .
C53 C54 1.437(5) .
C55 C56 1.398(5) .
C56 C57 1.353(5) .
C57 C58 1.403(5) .
C58 C66 1.408(4) .
C58 C59 1.428(5) .
C59 C60 1.340(5) .
C60 C61 1.437(4) .
C61 C62 1.405(5) .
C61 C65 1.406(4) .
C62 C63 1.361(5) .
C63 C64 1.403(5) .
C65 C66 1.440(4) .
C67 C68 1.407(6) .
C68 C69 1.339(8) .
C69 C70 1.393(8) .
C70 C78 1.407(5) .
C70 C71 1.439(8) .
C71 C72 1.310(10) .
C72 C73 1.436(8) .
C73 C74 1.389(8) .
C73 C77 1.410(5) .
C74 C75 1.370(9) .
C75 C76 1.407(6) .
C77 C78 1.430(6) .
C79 C80 1.399(6) .
C80 C81 1.337(8) .
C81 C82 1.407(7) .
C82 C90 1.408(5) .
C82 C83 1.444(7) .
C83 C84 1.326(9) .
C84 C85 1.435(8) .
C85 C86 1.400(8) .
C85 C89 1.417(5) .
C86 C87 1.361(9) .
C87 C88 1.386(6) .
C89 C90 1.436(5) .
O2 Mn1 2.066(2) 2_765
O3 O16 2.698(5) 2_665
O4 O3W 2.892(5) 2_675
O5 O3W 2.869(6) .
O11 O4W 2.946(6) .
O17 O2W 2.773(6) 2_566
O1W O2W 2.683(5) .
O3W O4W 2.949(6) 1_655
