#------------------------------------------------------------------------------
#$Date: 2021-12-02 11:17:15 +0200 (Thu, 02 Dec 2021) $
#$Revision: 270978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565482.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_1565482
loop_
_publ_author_name
'Qian, Zhe'
'Zhang, Ying'
'Jia, Ai-Quan'
'Shi, Hua-Tian'
'Zhang, Qian-Feng'
_publ_section_title
;
 Syntheses, molecular structures, and spectroscopic properties of
 manganese(II)/(III) complexes with tetraphenylimidodiphosphinato and
 bi-pyridine or salicylaldehyde ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119298
_journal_paper_doi               10.1016/j.ica.2019.119298
_journal_volume                  502
_journal_year                    2020
_chemical_formula_sum            'C60 H54 Mn N4 O5.5 P4'
_chemical_formula_weight         1097.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.996(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.915(13)
_cell_length_b                   10.196(7)
_cell_length_c                   29.92(2)
_cell_measurement_reflns_used    1748
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.25
_cell_measurement_theta_min      2.30
_cell_volume                     5547(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_av_unetI/netI     0.1872
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            33802
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.646
_diffrn_reflns_theta_min         2.290
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0031(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.798
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         12719
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.2284
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.3304
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4242
_reflns_number_total             12719
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           P21n
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C60 H54 Mn N4 O5.50 P4'
_cod_database_code               1565482
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.90853(5) 0.67480(9) 0.13618(3) 0.0610(4) Uani 1 1 d . U . . .
P1 P 1.08774(10) 0.61674(19) 0.16845(6) 0.0683(5) Uani 1 1 d . U . . .
P2 P 1.02816(9) 0.70766(16) 0.23973(6) 0.0589(5) Uani 1 1 d . U . . .
P3 P 0.72954(9) 0.79281(15) 0.12525(5) 0.0545(5) Uani 1 1 d . U . . .
P4 P 0.72172(10) 0.94099(16) 0.04044(5) 0.0596(5) Uani 1 1 d . U . . .
O1 O 1.0191(3) 0.6518(5) 0.13181(15) 0.0773(13) Uani 1 1 d . U . . .
O2 O 0.9512(2) 0.7116(4) 0.20823(14) 0.0645(11) Uani 1 1 d . U . . .
O3 O 0.8008(2) 0.7235(4) 0.13018(15) 0.0710(11) Uani 1 1 d . U . . .
O4 O 0.7984(2) 0.9881(4) 0.04788(16) 0.0777(13) Uani 1 1 d . U . . .
O5 O 0.9128(3) 0.8705(6) 0.1055(2) 0.1132(19) Uani 1 1 d D U . . .
N1 N 0.8784(4) 0.5535(7) 0.0687(2) 0.0950(18) Uani 1 1 d . U . . .
N2 N 0.8851(3) 0.4608(6) 0.1526(2) 0.0760(15) Uani 1 1 d . U . . .
N3 N 1.0886(3) 0.6363(6) 0.22097(17) 0.0715(14) Uani 1 1 d . U . . .
N4 N 0.6962(3) 0.8821(5) 0.08188(16) 0.0686(14) Uani 1 1 d . U . . .
C1 C 0.8828(8) 0.6058(13) 0.0296(3) 0.160(5) Uani 1 1 d . U . . .
H1 H 0.8848 0.6962 0.0263 0.192 Uiso 1 1 calc R U . . .
C2 C 0.8842(14) 0.5199(19) -0.0077(5) 0.270(12) Uani 1 1 d . U . . .
H2 H 0.8834 0.5542 -0.0366 0.324 Uiso 1 1 calc R U . . .
C3 C 0.8869(14) 0.387(2) -0.0010(6) 0.254(11) Uani 1 1 d . U . . .
H3 H 0.8966 0.3317 -0.0234 0.304 Uiso 1 1 calc R U . . .
C4 C 0.8754(11) 0.3349(14) 0.0381(5) 0.222(8) Uani 1 1 d . U . . .
H4 H 0.8697 0.2452 0.0413 0.267 Uiso 1 1 calc R U . . .
C5 C 0.8727(5) 0.4235(10) 0.0733(3) 0.110(3) Uani 1 1 d . U . . .
C6 C 0.8659(4) 0.3758(8) 0.1178(3) 0.088(2) Uani 1 1 d . U . . .
C7 C 0.8429(5) 0.2470(9) 0.1252(4) 0.113(3) Uani 1 1 d . U . . .
H7 H 0.8304 0.1867 0.1009 0.136 Uiso 1 1 calc R U . . .
C8 C 0.8396(7) 0.2142(11) 0.1690(5) 0.150(4) Uani 1 1 d . U . . .
H8 H 0.8238 0.1309 0.1745 0.180 Uiso 1 1 calc R U . . .
C9 C 0.8588(6) 0.3001(10) 0.2041(4) 0.131(4) Uani 1 1 d . U . . .
H9 H 0.8574 0.2779 0.2339 0.157 Uiso 1 1 calc R U . . .
C10 C 0.8808(5) 0.4228(8) 0.1940(3) 0.095(2) Uani 1 1 d . U . . .
H10 H 0.8935 0.4833 0.2182 0.114 Uiso 1 1 calc R U . . .
C11 C 0.9787(7) 0.9384(17) 0.0998(7) 0.293(9) Uani 1 1 d D U . . .
H11A H 1.0107 0.9509 0.1310 0.352 Uiso 1 1 calc R U . . .
H11B H 0.9622 1.0252 0.0882 0.352 Uiso 1 1 calc R U . . .
C61 C 1.0310(10) 0.8875(19) 0.0690(7) 0.303(9) Uani 1 1 d D U . . .
H61A H 1.0816 0.8961 0.0865 0.455 Uiso 1 1 calc R U . . .
H61B H 1.0223 0.9391 0.0411 0.455 Uiso 1 1 calc R U . . .
H61C H 1.0204 0.7972 0.0609 0.455 Uiso 1 1 calc R U . . .
C12 C 1.1086(4) 0.4468(7) 0.1608(3) 0.0768(18) Uani 1 1 d . U . . .
C13 C 1.0681(6) 0.3840(10) 0.1216(4) 0.132(4) Uani 1 1 d . U . . .
H13 H 1.0330 0.4288 0.0988 0.159 Uiso 1 1 calc R U . . .
C14 C 1.0815(8) 0.2483(13) 0.1168(5) 0.178(6) Uani 1 1 d . U . . .
H14 H 1.0532 0.2033 0.0911 0.213 Uiso 1 1 calc R U . . .
C15 C 1.1337(7) 0.1832(12) 0.1484(6) 0.151(5) Uani 1 1 d . U . . .
H15 H 1.1416 0.0945 0.1444 0.181 Uiso 1 1 calc R U . . .
C16 C 1.1749(7) 0.2477(10) 0.1862(4) 0.131(3) Uani 1 1 d . U . . .
H16 H 1.2128 0.2047 0.2077 0.157 Uiso 1 1 calc R U . . .
C17 C 1.1600(5) 0.3787(9) 0.1926(3) 0.102(3) Uani 1 1 d . U . . .
H17 H 1.1863 0.4208 0.2197 0.123 Uiso 1 1 calc R U . . .
C18 C 1.1621(4) 0.7093(7) 0.1562(2) 0.088(2) Uani 1 1 d D U . . .
C19 C 1.1972(4) 0.8064(7) 0.1847(3) 0.103(2) Uani 1 1 d D U . . .
H19 H 1.1878 0.8194 0.2133 0.123 Uiso 1 1 calc R U . . .
C20 C 1.2468(5) 0.8861(7) 0.1715(3) 0.130(3) Uani 1 1 d D U . . .
H20 H 1.2684 0.9561 0.1903 0.156 Uiso 1 1 calc R U . . .
C21 C 1.2639(6) 0.8627(11) 0.1313(4) 0.169(6) Uani 1 1 d D U . . .
H21 H 1.2923 0.9222 0.1202 0.203 Uiso 1 1 calc R U . . .
C22 C 1.2389(7) 0.7495(13) 0.1068(4) 0.189(6) Uani 1 1 d D U . . .
H22 H 1.2585 0.7228 0.0830 0.227 Uiso 1 1 calc R U . . .
C23 C 1.1852(6) 0.6767(10) 0.1177(3) 0.161(5) Uani 1 1 d D U . . .
H23 H 1.1644 0.6055 0.0993 0.193 Uiso 1 1 calc R U . . .
C24 C 1.0287(3) 0.6265(7) 0.2927(2) 0.0629(15) Uani 1 1 d . U . . .
C25 C 1.0061(6) 0.6854(7) 0.3271(3) 0.104(3) Uani 1 1 d . U . . .
H25 H 0.9917 0.7728 0.3234 0.125 Uiso 1 1 calc R U . . .
C26 C 1.0038(7) 0.6223(10) 0.3666(3) 0.130(4) Uani 1 1 d . U . . .
H26 H 0.9878 0.6668 0.3892 0.156 Uiso 1 1 calc R U . . .
C27 C 1.0245(5) 0.4956(10) 0.3735(3) 0.101(3) Uani 1 1 d . U . . .
H27 H 1.0250 0.4539 0.4013 0.121 Uiso 1 1 calc R U . . .
C28 C 1.0445(5) 0.4293(9) 0.3394(4) 0.116(3) Uani 1 1 d . U . . .
H28 H 1.0567 0.3408 0.3430 0.139 Uiso 1 1 calc R U . . .
C29 C 1.0466(5) 0.4948(8) 0.2992(3) 0.099(3) Uani 1 1 d . U . . .
H29 H 1.0605 0.4494 0.2760 0.119 Uiso 1 1 calc R U . . .
C30 C 1.0550(4) 0.8724(7) 0.2562(2) 0.0628(15) Uani 1 1 d . U . . .
C31 C 1.0123(5) 0.9775(8) 0.2385(3) 0.098(2) Uani 1 1 d . U . . .
H31 H 0.9656 0.9640 0.2186 0.118 Uiso 1 1 calc R U . . .
C32 C 1.0371(6) 1.1048(9) 0.2497(4) 0.127(4) Uani 1 1 d . U . . .
H32 H 1.0071 1.1745 0.2362 0.153 Uiso 1 1 calc R U . . .
C33 C 1.1008(7) 1.1294(10) 0.2783(4) 0.123(3) Uani 1 1 d . U . . .
H33 H 1.1152 1.2156 0.2861 0.147 Uiso 1 1 calc R U . . .
C34 C 1.1460(5) 1.0296(10) 0.2969(3) 0.109(3) Uani 1 1 d . U . . .
H34 H 1.1926 1.0469 0.3164 0.131 Uiso 1 1 calc R U . . .
C35 C 1.1231(5) 0.9008(8) 0.2869(3) 0.089(2) Uani 1 1 d . U . . .
H35 H 1.1538 0.8325 0.3011 0.106 Uiso 1 1 calc R U . . .
C36 C 0.7367(4) 0.8929(6) 0.1758(2) 0.0572(15) Uani 1 1 d . U . . .
C37 C 0.6866(4) 0.9920(7) 0.1758(2) 0.082(2) Uani 1 1 d . U . . .
H37 H 0.6480 1.0072 0.1493 0.098 Uiso 1 1 calc R U . . .
C38 C 0.6940(5) 1.0688(8) 0.2152(3) 0.101(3) Uani 1 1 d . U . . .
H38 H 0.6603 1.1352 0.2152 0.121 Uiso 1 1 calc R U . . .
C39 C 0.7498(6) 1.0470(8) 0.2534(3) 0.103(3) Uani 1 1 d . U . . .
H39 H 0.7541 1.0977 0.2798 0.123 Uiso 1 1 calc R U . . .
C40 C 0.8004(5) 0.9511(7) 0.2537(2) 0.086(2) Uani 1 1 d . U . . .
H40 H 0.8390 0.9379 0.2803 0.103 Uiso 1 1 calc R U . . .
C41 C 0.7952(4) 0.8738(6) 0.2153(2) 0.0652(17) Uani 1 1 d . U . . .
H41 H 0.8303 0.8096 0.2157 0.078 Uiso 1 1 calc R U . . .
C42 C 0.6624(4) 0.6678(6) 0.12479(19) 0.0582(14) Uani 1 1 d . U . . .
C43 C 0.6728(5) 0.5441(7) 0.1095(3) 0.098(2) Uani 1 1 d . U . . .
H43 H 0.7160 0.5252 0.1017 0.117 Uiso 1 1 calc R U . . .
C44 C 0.6204(7) 0.4470(9) 0.1056(3) 0.118(3) Uani 1 1 d . U . . .
H44 H 0.6279 0.3644 0.0946 0.142 Uiso 1 1 calc R U . . .
C45 C 0.5587(6) 0.4728(10) 0.1179(3) 0.115(3) Uani 1 1 d . U . . .
H45 H 0.5228 0.4085 0.1147 0.138 Uiso 1 1 calc R U . . .
C46 C 0.5489(5) 0.5893(11) 0.1345(4) 0.112(3) Uani 1 1 d . U . . .
H46 H 0.5070 0.6048 0.1442 0.135 Uiso 1 1 calc R U . . .
C47 C 0.5993(4) 0.6879(8) 0.1378(3) 0.090(2) Uani 1 1 d . U . . .
H47 H 0.5905 0.7696 0.1490 0.108 Uiso 1 1 calc R U . . .
C48 C 0.7026(4) 0.8234(7) -0.0067(2) 0.0730(18) Uani 1 1 d . U . . .
C49 C 0.7323(7) 0.8350(10) -0.0431(3) 0.134(4) Uani 1 1 d . U . . .
H49 H 0.7640 0.9038 -0.0443 0.161 Uiso 1 1 calc R U . . .
C50 C 0.7139(9) 0.7396(15) -0.0794(4) 0.171(5) Uani 1 1 d . U . . .
H50 H 0.7350 0.7451 -0.1040 0.205 Uiso 1 1 calc R U . . .
C51 C 0.6676(9) 0.6443(13) -0.0786(4) 0.154(5) Uani 1 1 d . U . . .
H51 H 0.6557 0.5846 -0.1030 0.185 Uiso 1 1 calc R U . . .
C52 C 0.6371(6) 0.6311(9) -0.0433(4) 0.124(3) Uani 1 1 d . U . . .
H52 H 0.6044 0.5632 -0.0430 0.149 Uiso 1 1 calc R U . . .
C53 C 0.6556(5) 0.7208(8) -0.0077(3) 0.095(2) Uani 1 1 d . U . . .
H53 H 0.6351 0.7113 0.0170 0.114 Uiso 1 1 calc R U . . .
C54 C 0.6600(4) 1.0731(6) 0.0190(2) 0.0643(16) Uani 1 1 d . U . . .
C55 C 0.6762(6) 1.1661(8) -0.0089(4) 0.134(4) Uani 1 1 d . U . . .
H55 H 0.7211 1.1647 -0.0159 0.160 Uiso 1 1 calc R U . . .
C56 C 0.6241(8) 1.2660(13) -0.0273(5) 0.178(6) Uani 1 1 d . U . . .
C57 C 0.5596(6) 1.2737(9) -0.0178(3) 0.110(3) Uani 1 1 d . U . . .
H57 H 0.5268 1.3415 -0.0295 0.132 Uiso 1 1 calc R U . . .
C58 C 0.5438(5) 1.1805(9) 0.0091(3) 0.101(2) Uani 1 1 d . U . . .
H58 H 0.4984 1.1829 0.0154 0.121 Uiso 1 1 calc R U . . .
C59 C 0.5919(4) 1.0804(8) 0.0279(3) 0.086(2) Uani 1 1 d . U . . .
H59 H 0.5787 1.0176 0.0467 0.103 Uiso 1 1 calc R U . . .
O1W O 0.9009(9) 1.014(2) -0.0042(6) 0.168(7) Uani 0.5 1 d D . P . .
H2W H 0.935(11) 1.033(18) 0.022(5) 0.202 Uiso 0.5 1 d D U P . .
H1W H 0.888(12) 0.930(7) -0.004(7) 0.202 Uiso 0.5 1 d D U P . .
H5O H 0.8771(11) 0.906(9) 0.084(3) 0.202 Uiso 1 1 d D U . . .
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'
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
O3 Mn1 O2 97.87(17) . .
O3 Mn1 O1 168.75(18) . .
O2 Mn1 O1 88.65(16) . .
O3 Mn1 O5 83.9(2) . .
O2 Mn1 O5 102.4(2) . .
O1 Mn1 O5 85.7(2) . .
O3 Mn1 N1 93.1(2) . .
O2 Mn1 N1 157.1(2) . .
O1 Mn1 N1 84.1(2) . .
O5 Mn1 N1 98.6(3) . .
O3 Mn1 N2 90.2(2) . .
O2 Mn1 N2 89.55(19) . .
O1 Mn1 N2 99.1(2) . .
O5 Mn1 N2 167.3(2) . .
N1 Mn1 N2 70.3(2) . .
O1 P1 N3 117.9(3) . .
O1 P1 C12 108.2(3) . .
N3 P1 C12 107.7(3) . .
O1 P1 C18 107.1(3) . .
N3 P1 C18 109.8(3) . .
C12 P1 C18 105.4(4) . .
O2 P2 N3 117.4(3) . .
O2 P2 C30 107.5(3) . .
N3 P2 C30 110.6(3) . .
O2 P2 C24 109.7(3) . .
N3 P2 C24 105.9(3) . .
C30 P2 C24 105.0(3) . .
O3 P3 N4 120.2(3) . .
O3 P3 C42 106.4(3) . .
N4 P3 C42 106.5(3) . .
O3 P3 C36 109.2(3) . .
N4 P3 C36 106.7(3) . .
C42 P3 C36 107.3(3) . .
O4 P4 N4 120.4(3) . .
O4 P4 C54 109.0(3) . .
N4 P4 C54 105.1(3) . .
O4 P4 C48 107.9(3) . .
N4 P4 C48 108.9(3) . .
C54 P4 C48 104.4(3) . .
P1 O1 Mn1 130.3(3) . .
P2 O2 Mn1 131.8(3) . .
P3 O3 Mn1 165.7(3) . .
C11 O5 Mn1 127.0(8) . .
C11 O5 H5O 102.5(12) . .
Mn1 O5 H5O 125(4) . .
C1 N1 C5 121.5(8) . .
C1 N1 Mn1 120.2(7) . .
C5 N1 Mn1 116.6(5) . .
C10 N2 C6 118.1(7) . .
C10 N2 Mn1 122.8(5) . .
C6 N2 Mn1 118.5(5) . .
P1 N3 P2 126.9(4) . .
P3 N4 P4 137.3(4) . .
N1 C1 C2 118.0(12) . .
N1 C1 H1 121.0 . .
C2 C1 H1 121.0 . .
C3 C2 C1 120.2(14) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C4 C3 C2 120.3(15) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 116.6(14) . .
C3 C4 H4 121.7 . .
C5 C4 H4 121.7 . .
N1 C5 C4 122.6(10) . .
N1 C5 C6 117.1(7) . .
C4 C5 C6 120.3(10) . .
N2 C6 C7 120.8(8) . .
N2 C6 C5 115.2(7) . .
C7 C6 C5 124.0(8) . .
C8 C7 C6 118.1(9) . .
C8 C7 H7 121.0 . .
C6 C7 H7 121.0 . .
C9 C8 C7 121.1(11) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C8 C9 C10 117.2(11) . .
C8 C9 H9 121.4 . .
C10 C9 H9 121.4 . .
N2 C10 C9 124.8(9) . .
N2 C10 H10 117.6 . .
C9 C10 H10 117.6 . .
O5 C11 C61 125.9(14) . .
O5 C11 H11A 105.9 . .
C61 C11 H11A 105.9 . .
O5 C11 H11B 105.9 . .
C61 C11 H11B 105.9 . .
H11A C11 H11B 106.2 . .
C11 C61 H61A 109.5 . .
C11 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C11 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C17 C12 C13 119.2(8) . .
C17 C12 P1 123.0(6) . .
C13 C12 P1 117.8(7) . .
C12 C13 C14 117.8(10) . .
C12 C13 H13 121.1 . .
C14 C13 H13 121.1 . .
C15 C14 C13 122.0(11) . .
C15 C14 H14 119.0 . .
C13 C14 H14 119.0 . .
C14 C15 C16 119.4(12) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C15 C16 C17 119.4(11) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C12 C17 C16 122.1(10) . .
C12 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C19 C18 C23 119.2(5) . .
C19 C18 P1 121.8(5) . .
C23 C18 P1 119.0(5) . .
C18 C19 C20 120.4(5) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C21 C20 C19 120.0(5) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 119.3(5) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C23 C22 C21 119.7(5) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C22 C23 C18 119.7(5) . .
C22 C23 H23 120.2 . .
C18 C23 H23 120.2 . .
C25 C24 C29 116.1(6) . .
C25 C24 P2 122.8(6) . .
C29 C24 P2 120.9(5) . .
C24 C25 C26 122.8(8) . .
C24 C25 H25 118.6 . .
C26 C25 H25 118.6 . .
C27 C26 C25 120.6(9) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C26 C27 C28 119.3(8) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.4 . .
C27 C28 C29 119.4(8) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.3 . .
C28 C29 C24 121.6(8) . .
C28 C29 H29 119.2 . .
C24 C29 H29 119.2 . .
C31 C30 C35 115.8(7) . .
C31 C30 P2 122.9(6) . .
C35 C30 P2 121.3(6) . .
C30 C31 C32 121.2(8) . .
C30 C31 H31 119.4 . .
C32 C31 H31 119.4 . .
C33 C32 C31 122.1(10) . .
C33 C32 H32 119.0 . .
C31 C32 H32 119.0 . .
C32 C33 C34 119.6(9) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C33 C34 C35 120.1(9) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C34 C35 C30 121.0(8) . .
C34 C35 H35 119.5 . .
C30 C35 H35 119.5 . .
C37 C36 C41 119.1(6) . .
C37 C36 P3 121.3(5) . .
C41 C36 P3 119.5(5) . .
C36 C37 C38 120.1(7) . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C39 C38 C37 119.9(8) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C40 120.7(7) . .
C38 C39 H39 119.6 . .
C40 C39 H39 119.6 . .
C39 C40 C41 121.0(7) . .
C39 C40 H40 119.5 . .
C41 C40 H40 119.5 . .
C40 C41 C36 119.2(7) . .
C40 C41 H41 120.4 . .
C36 C41 H41 120.4 . .
C47 C42 C43 116.6(7) . .
C47 C42 P3 124.2(5) . .
C43 C42 P3 119.2(6) . .
C42 C43 C44 121.3(9) . .
C42 C43 H43 119.3 . .
C44 C43 H43 119.3 . .
C45 C44 C43 119.6(10) . .
C45 C44 H44 120.2 . .
C43 C44 H44 120.2 . .
C46 C45 C44 120.1(9) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C45 C46 C47 121.3(10) . .
C45 C46 H46 119.3 . .
C47 C46 H46 119.3 . .
C42 C47 C46 120.9(8) . .
C42 C47 H47 119.5 . .
C46 C47 H47 119.5 . .
C49 C48 C53 117.3(8) . .
C49 C48 P4 121.9(7) . .
C53 C48 P4 120.8(6) . .
C48 C49 C50 118.8(11) . .
C48 C49 H49 120.6 . .
C50 C49 H49 120.6 . .
C51 C50 C49 120.9(13) . .
C51 C50 H50 119.6 . .
C49 C50 H50 119.6 . .
C50 C51 C52 121.5(12) . .
C50 C51 H51 119.3 . .
C52 C51 H51 119.3 . .
C51 C52 C53 118.1(12) . .
C51 C52 H52 121.0 . .
C53 C52 H52 121.0 . .
C48 C53 C52 123.4(9) . .
C48 C53 H53 118.3 . .
C52 C53 H53 118.3 . .
C55 C54 C59 117.5(7) . .
C55 C54 P4 121.0(6) . .
C59 C54 P4 121.4(5) . .
C54 C55 C56 119.5(9) . .
C54 C55 H55 120.2 . .
C56 C55 H55 120.2 . .
C57 C56 C55 122.6(10) . .
C56 C57 C58 117.4(9) . .
C56 C57 H57 121.3 . .
C58 C57 H57 121.3 . .
C57 C58 C59 122.8(9) . .
C57 C58 H58 118.6 . .
C59 C58 H58 118.6 . .
C58 C59 C54 120.2(8) . .
C58 C59 H59 119.9 . .
C54 C59 H59 119.9 . .
H2W O1W H1W 109.2(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.056(5) .
Mn1 O2 2.117(4) .
Mn1 O1 2.144(5) .
Mn1 O5 2.206(5) .
Mn1 N1 2.302(6) .
Mn1 N2 2.307(6) .
P1 O1 1.494(5) .
P1 N3 1.580(5) .
P1 C12 1.806(8) .
P1 C18 1.813(6) .
P2 O2 1.500(4) .
P2 N3 1.582(6) .
P2 C30 1.784(7) .
P2 C24 1.787(7) .
P3 O3 1.493(5) .
P3 N4 1.568(5) .
P3 C42 1.797(7) .
P3 C36 1.798(6) .
P4 O4 1.485(5) .
P4 N4 1.568(5) .
P4 C54 1.783(7) .
P4 C48 1.811(7) .
O5 C11 1.475(9) .
O5 H5O 0.883(10) .
N1 C1 1.307(11) .
N1 C5 1.340(11) .
N2 C10 1.321(9) .
N2 C6 1.327(9) .
C1 C2 1.425(17) .
C1 H1 0.9300 .
C2 C3 1.37(2) .
C2 H2 0.9300 .
C3 C4 1.35(2) .
C3 H3 0.9300 .
C4 C5 1.401(13) .
C4 H4 0.9300 .
C5 C6 1.455(12) .
C6 C7 1.419(12) .
C7 C8 1.373(14) .
C7 H7 0.9300 .
C8 C9 1.337(14) .
C8 H8 0.9300 .
C9 C10 1.377(11) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C61 1.615(10) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C12 C17 1.350(10) .
C12 C13 1.371(11) .
C13 C14 1.421(15) .
C13 H13 0.9300 .
C14 C15 1.340(16) .
C14 H14 0.9300 .
C15 C16 1.353(15) .
C15 H15 0.9300 .
C16 C17 1.390(13) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.354(7) .
C18 C23 1.380(7) .
C19 C20 1.379(7) .
C19 H19 0.9300 .
C20 C21 1.351(7) .
C20 H20 0.9300 .
C21 C22 1.378(8) .
C21 H21 0.9300 .
C22 C23 1.369(7) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.356(9) .
C24 C29 1.385(10) .
C25 C26 1.359(11) .
C25 H25 0.9300 .
C26 C27 1.349(12) .
C26 H26 0.9300 .
C27 C28 1.364(12) .
C27 H27 0.9300 .
C28 C29 1.385(11) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C31 1.358(10) .
C30 C35 1.392(10) .
C31 C32 1.389(11) .
C31 H31 0.9300 .
C32 C33 1.297(13) .
C32 H32 0.9300 .
C33 C34 1.346(12) .
C33 H33 0.9300 .
C34 C35 1.389(11) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.386(9) .
C36 C41 1.391(8) .
C37 C38 1.392(10) .
C37 H37 0.9300 .
C38 C39 1.342(11) .
C38 H38 0.9300 .
C39 C40 1.367(11) .
C39 H39 0.9300 .
C40 C41 1.374(9) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 C47 1.368(10) .
C42 C43 1.375(9) .
C43 C44 1.382(12) .
C43 H43 0.9300 .
C44 C45 1.343(14) .
C44 H44 0.9300 .
C45 C46 1.320(13) .
C45 H45 0.9300 .
C46 C47 1.370(11) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 C49 1.360(11) .
C48 C53 1.369(10) .
C49 C50 1.428(14) .
C49 H49 0.9300 .
C50 C51 1.313(17) .
C50 H50 0.9300 .
C51 C52 1.342(16) .
C51 H51 0.9300 .
C52 C53 1.374(11) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 C55 1.352(10) .
C54 C59 1.387(10) .
C55 C56 1.419(14) .
C55 H55 0.9300 .
C56 C57 1.328(14) .
C57 C58 1.332(12) .
C57 H57 0.9300 .
C58 C59 1.380(10) .
C58 H58 0.9300 .
C59 H59 0.9300 .
O1W H2W 0.890(10) .
O1W H1W 0.889(10) .
