#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:44:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180094 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/40/7054043.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_7054043
loop_
_publ_author_name
'Burkovskaya, Nataliya'
'Aleksandrov, Grigory'
'Ugolkova, Elena'
'Efimov, Nikolay'
'Evstifeev, Igor'
'Kiskin, Mikhail'
'Dobrokhotova, Zhanna'
'Minin, Vadim'
'Eremenko, Igor'
_publ_section_title
;
 Self-assembly and decay of Mn(ii) pivalate--phosphonate complexes
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1587
_journal_paper_doi               10.1039/c3nj00899a
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C76 H156 Mn4 O36 P4'
_chemical_formula_sum            'C76 H156 Mn4 O36 P4'
_chemical_formula_weight         1989.64
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.2519(15)
_cell_length_b                   16.2519(15)
_cell_length_c                   25.431(5)
_cell_measurement_reflns_used    2362
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.41
_cell_measurement_theta_min      2.16
_cell_volume                     5817.0(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            47336
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         0.801
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         8921
_refine_ls_number_restraints     486
_refine_ls_restrained_S_all      1.416
_refine_ls_R_factor_all          0.1827
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1100P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2364
_refine_ls_wR_factor_ref         0.2927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3948
_reflns_number_total             8921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3nj00899a2.cif
_cod_data_source_block           comp_3_n
_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/crontab/automatic-downloads/current/RSC/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        5817.0(15)
_cod_database_code               7054043
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.942
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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_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 0.47900(6) 0.29328(6) 0.29305(3) 0.0418(3) Uani 1 1 d . U . . .
Mn2 Mn 0.6667 0.3333 0.13808(5) 0.0393(4) Uani 1 3 d S TU P . .
P1 P 0.62834(10) 0.47908(9) 0.21609(5) 0.0355(3) Uani 1 1 d D . . . .
P2 P 0.6667 0.3333 0.36667(8) 0.0351(5) Uani 1 3 d DS TU P . .
C21 C 0.6008(4) 0.5685(4) 0.1918(2) 0.0588(16) Uani 1 1 d D U . . .
C25 C 0.6667 0.3333 0.4384(3) 0.046(2) Uani 1 3 d DS TU P A .
O1 O 0.3851(5) 0.1960(4) 0.3604(3) 0.0590(19) Uani 0.683(3) 1 d D . P A 1
O2 O 0.3452(5) 0.0562(4) 0.3275(3) 0.085(2) Uani 0.683(3) 1 d D U P A 1
H2A H 0.3889 0.0878 0.3059 0.127 Uiso 0.683(3) 1 calc R U P A 1
O3 O 0.3341(4) 0.2256(5) 0.2531(2) 0.0588(17) Uani 0.683(3) 1 d D U P A 1
O4 O 0.3680(5) 0.3257(7) 0.1893(4) 0.134(4) Uani 0.683(3) 1 d D U P A 1
H4D H 0.4230 0.3496 0.2019 0.201 Uiso 0.683(3) 1 calc R U P A 1
O5 O 0.4254(6) 0.3836(6) 0.3283(3) 0.063(2) Uani 0.683(3) 1 d D U P A 1
O6 O 0.5308(6) 0.4602(6) 0.3890(3) 0.112(3) Uani 0.683(3) 1 d D U P A 1
H6A H 0.5542 0.4277 0.3778 0.167 Uiso 0.683(3) 1 calc R U P A 1
O7 O 0.6577(5) 0.2262(6) 0.0806(3) 0.060(2) Uani 0.683(3) 1 d D U P A 1
O8 O 0.7844(6) 0.2196(7) 0.0986(4) 0.143(5) Uani 0.683(3) 1 d D U P A 1
H8D H 0.7874 0.2531 0.1245 0.215 Uiso 0.683(3) 1 calc R U P A 1
O11 O 0.6789(4) 0.4586(4) 0.1743(2) 0.0418(14) Uani 0.683(3) 1 d . . P A 1
O12 O 0.5323(4) 0.3878(4) 0.2300(2) 0.0389(13) Uani 0.683(3) 1 d . . P A 1
O13 O 0.6870(4) 0.5192(3) 0.26613(19) 0.0401(13) Uani 0.683(3) 1 d . . P A 1
O14 O 0.5908(4) 0.3558(4) 0.34875(19) 0.0419(13) Uani 0.683(3) 1 d . . P A 1
C1 C 0.3385(6) 0.1129(6) 0.3601(3) 0.053(3) Uani 0.683(3) 1 d D U P A 1
C2 C 0.2508(6) 0.0590(6) 0.3953(3) 0.071(4) Uani 0.683(3) 1 d D U P A 1
C3 C 0.2638(12) 0.1133(10) 0.4471(4) 0.156(8) Uani 0.683(3) 1 d D U P A 1
H3A H 0.3193 0.1197 0.4660 0.234 Uiso 0.683(3) 1 calc R U P A 1
H3B H 0.2070 0.0782 0.4690 0.234 Uiso 0.683(3) 1 calc R U P A 1
H3C H 0.2733 0.1766 0.4394 0.234 Uiso 0.683(3) 1 calc R U P A 1
C4 C 0.2347(12) -0.0412(7) 0.4059(7) 0.158(8) Uani 0.683(3) 1 d D U P A 1
H4A H 0.2919 -0.0362 0.4220 0.237 Uiso 0.683(3) 1 calc R U P A 1
H4B H 0.2213 -0.0761 0.3727 0.237 Uiso 0.683(3) 1 calc R U P A 1
H4C H 0.1808 -0.0750 0.4299 0.237 Uiso 0.683(3) 1 calc R U P A 1
C5 C 0.1634(7) 0.0518(15) 0.3651(6) 0.182(9) Uani 0.683(3) 1 d D U P A 1
H5A H 0.1721 0.1155 0.3604 0.273 Uiso 0.683(3) 1 calc R U P A 1
H5B H 0.1053 0.0127 0.3854 0.273 Uiso 0.683(3) 1 calc R U P A 1
H5C H 0.1580 0.0226 0.3306 0.273 Uiso 0.683(3) 1 calc R U P A 1
C6 C 0.3120(5) 0.2548(9) 0.2159(5) 0.114(6) Uani 0.683(3) 1 d D U P A 1
C7 C 0.2074(6) 0.2118(8) 0.2016(5) 0.150(4) Uani 0.683(3) 1 d D U P A 1
C8 C 0.1943(8) 0.2644(10) 0.1543(5) 0.143(5) Uani 0.683(3) 1 d D U P A 1
H8A H 0.2135 0.3297 0.1645 0.215 Uiso 0.683(3) 1 calc R U P A 1
H8B H 0.1275 0.2313 0.1435 0.215 Uiso 0.683(3) 1 calc R U P A 1
H8C H 0.2338 0.2655 0.1248 0.215 Uiso 0.683(3) 1 calc R U P A 1
C9 C 0.1510(9) 0.2166(13) 0.2488(5) 0.191(6) Uani 0.683(3) 1 d D U P A 1
H9A H 0.1818 0.2817 0.2623 0.287 Uiso 0.683(3) 1 calc R U P A 1
H9B H 0.1491 0.1737 0.2765 0.287 Uiso 0.683(3) 1 calc R U P A 1
H9C H 0.0861 0.1973 0.2376 0.287 Uiso 0.683(3) 1 calc R U P A 1
C10 C 0.1666(9) 0.1063(8) 0.1853(7) 0.203(6) Uani 0.683(3) 1 d D U P A 1
H10A H 0.1775 0.0720 0.2137 0.305 Uiso 0.683(3) 1 calc R U P A 1
H10B H 0.1984 0.1031 0.1533 0.305 Uiso 0.683(3) 1 calc R U P A 1
H10C H 0.0983 0.0771 0.1788 0.305 Uiso 0.683(3) 1 calc R U P A 1
C11 C 0.4533(7) 0.4363(9) 0.3647(4) 0.061(4) Uani 0.683(3) 1 d D U P A 1
C12 C 0.3915(7) 0.4742(7) 0.3868(4) 0.103(5) Uani 0.683(3) 1 d D U P A 1
C13 C 0.4533(9) 0.5831(6) 0.3968(6) 0.132(6) Uani 0.683(3) 1 d D U P A 1
H13A H 0.5058 0.5955 0.4204 0.198 Uiso 0.683(3) 1 calc R U P A 1
H13B H 0.4140 0.6065 0.4129 0.198 Uiso 0.683(3) 1 calc R U P A 1
H13C H 0.4788 0.6159 0.3633 0.198 Uiso 0.683(3) 1 calc R U P A 1
C14 C 0.3449(11) 0.4224(9) 0.4387(4) 0.138(6) Uani 0.683(3) 1 d D U P A 1
H14A H 0.3945 0.4337 0.4644 0.207 Uiso 0.683(3) 1 calc R U P A 1
H14B H 0.3059 0.3540 0.4320 0.207 Uiso 0.683(3) 1 calc R U P A 1
H14C H 0.3048 0.4465 0.4527 0.207 Uiso 0.683(3) 1 calc R U P A 1
C15 C 0.3113(10) 0.4587(13) 0.3474(5) 0.195(9) Uani 0.683(3) 1 d D U P A 1
H15A H 0.3399 0.4913 0.3142 0.293 Uiso 0.683(3) 1 calc R U P A 1
H15B H 0.2733 0.4845 0.3624 0.293 Uiso 0.683(3) 1 calc R U P A 1
H15C H 0.2703 0.3906 0.3407 0.293 Uiso 0.683(3) 1 calc R U P A 1
C16 C 0.7110(7) 0.2005(8) 0.0710(3) 0.066(4) Uani 0.683(3) 1 d D U P A 1
C17 C 0.7053(7) 0.1492(7) 0.0190(4) 0.096(4) Uani 0.683(3) 1 d D U P A 1
C18 C 0.6792(13) 0.0463(7) 0.0305(5) 0.154(7) Uani 0.683(3) 1 d D U P A 1
H18A H 0.6166 0.0129 0.0474 0.232 Uiso 0.683(3) 1 calc R U P A 1
H18B H 0.7268 0.0460 0.0540 0.232 Uiso 0.683(3) 1 calc R U P A 1
H18C H 0.6774 0.0144 -0.0025 0.232 Uiso 0.683(3) 1 calc R U P A 1
C19 C 0.8048(8) 0.2025(11) -0.0077(6) 0.157(7) Uani 0.683(3) 1 d D U P A 1
H19A H 0.8025 0.1721 -0.0413 0.235 Uiso 0.683(3) 1 calc R U P A 1
H19B H 0.8520 0.2002 0.0153 0.235 Uiso 0.683(3) 1 calc R U P A 1
H19C H 0.8224 0.2689 -0.0138 0.235 Uiso 0.683(3) 1 calc R U P A 1
C20 C 0.6305(11) 0.1509(13) -0.0181(5) 0.173(8) Uani 0.683(3) 1 d D U P A 1
H20A H 0.5678 0.1174 -0.0015 0.260 Uiso 0.683(3) 1 calc R U P A 1
H20B H 0.6288 0.1195 -0.0513 0.260 Uiso 0.683(3) 1 calc R U P A 1
H20C H 0.6476 0.2169 -0.0251 0.260 Uiso 0.683(3) 1 calc R U P A 1
C22 C 0.6913(7) 0.6623(6) 0.1838(4) 0.076(3) Uani 0.683(3) 1 d D U P A 1
H22A H 0.6756 0.7096 0.1709 0.114 Uiso 0.683(3) 1 calc R U P A 1
H22B H 0.7316 0.6543 0.1580 0.114 Uiso 0.683(3) 1 calc R U P A 1
H22C H 0.7253 0.6838 0.2173 0.114 Uiso 0.683(3) 1 calc R U P A 1
C23 C 0.5328(7) 0.5791(8) 0.2320(4) 0.072(3) Uani 0.683(3) 1 d D U P A 1
H23A H 0.5183 0.6272 0.2192 0.108 Uiso 0.683(3) 1 calc R U P A 1
H23B H 0.5641 0.5985 0.2664 0.108 Uiso 0.683(3) 1 calc R U P A 1
H23C H 0.4737 0.5180 0.2355 0.108 Uiso 0.683(3) 1 calc R U P A 1
C24 C 0.5426(8) 0.5324(7) 0.1404(4) 0.075(3) Uani 0.683(3) 1 d D . P A 1
H24A H 0.5280 0.5803 0.1272 0.112 Uiso 0.683(3) 1 calc R U P A 1
H24B H 0.4833 0.4731 0.1475 0.112 Uiso 0.683(3) 1 calc R U P A 1
H24C H 0.5796 0.5208 0.1140 0.112 Uiso 0.683(3) 1 calc R U P A 1
C26 C 0.7289(7) 0.2934(8) 0.4594(3) 0.060(2) Uani 0.683(3) 1 d D U P A 1
H26A H 0.7284 0.2937 0.4980 0.090 Uiso 0.683(3) 1 calc R U P A 1
H26B H 0.7943 0.3330 0.4468 0.090 Uiso 0.683(3) 1 calc R U P A 1
H26C H 0.7037 0.2281 0.4468 0.090 Uiso 0.683(3) 1 calc R U P A 1
O1A O 0.3517(9) 0.1707(11) 0.3297(6) 0.062(4) Uani 0.317(3) 1 d D U P A 2
O2A O 0.4212(9) 0.1380(12) 0.3930(6) 0.097(6) Uani 0.317(3) 1 d D . P A 2
H2AA H 0.4716 0.1813 0.3797 0.146 Uiso 0.317(3) 1 calc R U P A 2
O3A O 0.3605(9) 0.3102(11) 0.2519(5) 0.071(4) Uani 0.317(3) 1 d D U P A 2
O4A O 0.3323(15) 0.2188(18) 0.1862(7) 0.137(8) Uani 0.317(3) 1 d D U P A 2
H4AD H 0.3849 0.2244 0.1945 0.206 Uiso 0.317(3) 1 calc R U P A 2
O5A O 0.4433(13) 0.3732(10) 0.3586(7) 0.068(5) Uani 0.317(3) 1 d D U P A 2
O6A O 0.5089(11) 0.5166(9) 0.3259(6) 0.086(5) Uani 0.317(3) 1 d D . P A 2
H6AA H 0.5323 0.4962 0.3036 0.129 Uiso 0.317(3) 1 calc R U P A 2
O7A O 0.7166(13) 0.2615(10) 0.0731(6) 0.064(5) Uani 0.317(3) 1 d D U P A 2
O8A O 0.6382(14) 0.1162(10) 0.0992(7) 0.122(7) Uani 0.317(3) 1 d D U P A 2
H8AD H 0.6209 0.1390 0.1237 0.184 Uiso 0.317(3) 1 calc R U P A 2
O11A O 0.6075(9) 0.4107(9) 0.1710(4) 0.043(3) Uani 0.317(3) 1 d . . P A 2
O12A O 0.5742(9) 0.4412(8) 0.2619(5) 0.041(3) Uani 0.317(3) 1 d . . P A 2
O13A O 0.7415(8) 0.5271(7) 0.2264(4) 0.042(3) Uani 0.317(3) 1 d . . P A 2
O14A O 0.5648(7) 0.2769(9) 0.3476(4) 0.038(3) Uani 0.317(3) 1 d . . P A 2
C1A C 0.3507(11) 0.1291(17) 0.3671(7) 0.068(8) Uani 0.317(3) 1 d D U P A 2
C2A C 0.2606(11) 0.0697(13) 0.3997(7) 0.116(10) Uani 0.317(3) 1 d D U P A 2
C3A C 0.188(2) -0.0209(19) 0.3704(12) 0.171(15) Uani 0.317(3) 1 d D U P A 2
H3AA H 0.1628 -0.0033 0.3400 0.257 Uiso 0.317(3) 1 calc R U P A 2
H3AB H 0.1355 -0.0610 0.3942 0.257 Uiso 0.317(3) 1 calc R U P A 2
H3AC H 0.2188 -0.0560 0.3584 0.257 Uiso 0.317(3) 1 calc R U P A 2
C4A C 0.2908(18) 0.039(3) 0.4515(9) 0.153(13) Uani 0.317(3) 1 d D U P A 2
H4AA H 0.3136 -0.0049 0.4428 0.230 Uiso 0.317(3) 1 calc R U P A 2
H4AB H 0.2359 0.0074 0.4751 0.230 Uiso 0.317(3) 1 calc R U P A 2
H4AC H 0.3416 0.0953 0.4690 0.230 Uiso 0.317(3) 1 calc R U P A 2
C5A C 0.214(2) 0.130(2) 0.4151(14) 0.131(12) Uani 0.317(3) 1 d D U P A 2
H5AA H 0.2205 0.1718 0.3857 0.196 Uiso 0.317(3) 1 calc R U P A 2
H5AB H 0.2467 0.1684 0.4461 0.196 Uiso 0.317(3) 1 calc R U P A 2
H5AC H 0.1471 0.0877 0.4230 0.196 Uiso 0.317(3) 1 calc R U P A 2
C6A C 0.3074(9) 0.2571(11) 0.2208(6) 0.040(5) Uani 0.317(3) 1 d D U P A 2
C7A C 0.2230(9) 0.2701(12) 0.2075(6) 0.101(7) Uani 0.317(3) 1 d D U P A 2
C8A C 0.1385(11) 0.1728(15) 0.1896(12) 0.171(13) Uani 0.317(3) 1 d D U P A 2
H8AA H 0.1268 0.1243 0.2161 0.257 Uiso 0.317(3) 1 calc R U P A 2
H8AB H 0.1540 0.1545 0.1559 0.257 Uiso 0.317(3) 1 calc R U P A 2
H8AC H 0.0814 0.1782 0.1855 0.257 Uiso 0.317(3) 1 calc R U P A 2
C9A C 0.1920(16) 0.3053(18) 0.2564(8) 0.111(10) Uiso 0.317(3) 1 d D . P A 2
H9AA H 0.1782 0.2609 0.2856 0.166 Uiso 0.317(3) 1 calc R U P A 2
H9AB H 0.1349 0.3086 0.2479 0.166 Uiso 0.317(3) 1 calc R U P A 2
H9AC H 0.2433 0.3685 0.2666 0.166 Uiso 0.317(3) 1 calc R U P A 2
C10A C 0.2477(17) 0.3435(18) 0.1627(8) 0.122(9) Uani 0.317(3) 1 d D U P A 2
H10D H 0.2977 0.4061 0.1745 0.183 Uiso 0.317(3) 1 calc R U P A 2
H10E H 0.1910 0.3468 0.1532 0.183 Uiso 0.317(3) 1 calc R U P A 2
H10F H 0.2700 0.3239 0.1319 0.183 Uiso 0.317(3) 1 calc R U P A 2
C11A C 0.4569(14) 0.4508(11) 0.3569(6) 0.063(10) Uani 0.317(3) 1 d D U P A 2
C12A C 0.4082(11) 0.4825(11) 0.3971(5) 0.073(7) Uani 0.317(3) 1 d D U P A 2
C13A C 0.3032(11) 0.4049(14) 0.4047(10) 0.097(8) Uani 0.317(3) 1 d D U P A 2
H13D H 0.3000 0.3454 0.4155 0.145 Uiso 0.317(3) 1 calc R U P A 2
H13E H 0.2688 0.3949 0.3715 0.145 Uiso 0.317(3) 1 calc R U P A 2
H13F H 0.2743 0.4251 0.4318 0.145 Uiso 0.317(3) 1 calc R U P A 2
C14A C 0.4607(16) 0.506(2) 0.4506(6) 0.119(10) Uani 0.317(3) 1 d D U P A 2
H14D H 0.4602 0.4499 0.4644 0.179 Uiso 0.317(3) 1 calc R U P A 2
H14E H 0.4286 0.5270 0.4756 0.179 Uiso 0.317(3) 1 calc R U P A 2
H14F H 0.5265 0.5575 0.4458 0.179 Uiso 0.317(3) 1 calc R U P A 2
C15A C 0.411(2) 0.5747(14) 0.3757(10) 0.136(13) Uani 0.317(3) 1 d D U P A 2
H15D H 0.4771 0.6243 0.3698 0.203 Uiso 0.317(3) 1 calc R U P A 2
H15E H 0.3817 0.5971 0.4014 0.203 Uiso 0.317(3) 1 calc R U P A 2
H15F H 0.3760 0.5602 0.3424 0.203 Uiso 0.317(3) 1 calc R U P A 2
C16A C 0.7011(14) 0.1832(10) 0.0717(6) 0.066(8) Uani 0.317(3) 1 d D U P A 2
C17A C 0.7185(12) 0.1478(11) 0.0191(6) 0.091(8) Uani 0.317(3) 1 d D U P A 2
C18A C 0.6226(14) 0.0613(17) 0.0008(10) 0.130(11) Uani 0.317(3) 1 d D U P A 2
H18D H 0.5764 0.0821 -0.0058 0.195 Uiso 0.317(3) 1 calc R U P A 2
H18E H 0.5984 0.0125 0.0283 0.195 Uiso 0.317(3) 1 calc R U P A 2
H18F H 0.6329 0.0350 -0.0316 0.195 Uiso 0.317(3) 1 calc R U P A 2
C19A C 0.754(2) 0.2265(16) -0.0235(7) 0.122(10) Uani 0.317(3) 1 d D U P A 2
H19D H 0.7062 0.2458 -0.0289 0.182 Uiso 0.317(3) 1 calc R U P A 2
H19E H 0.7643 0.2021 -0.0566 0.182 Uiso 0.317(3) 1 calc R U P A 2
H19F H 0.8138 0.2815 -0.0120 0.182 Uiso 0.317(3) 1 calc R U P A 2
C20A C 0.7928(17) 0.115(2) 0.0265(9) 0.108(8) Uani 0.317(3) 1 d D U P A 2
H20D H 0.8513 0.1673 0.0413 0.162 Uiso 0.317(3) 1 calc R U P A 2
H20E H 0.8066 0.0966 -0.0076 0.162 Uiso 0.317(3) 1 calc R U P A 2
H20F H 0.7672 0.0606 0.0504 0.162 Uiso 0.317(3) 1 calc R U P A 2
C22A C 0.6670(18) 0.6144(17) 0.1352(8) 0.079(7) Uani 0.317(3) 1 d . U P A 2
H22D H 0.6553 0.6636 0.1207 0.119 Uiso 0.317(3) 1 calc R U P A 2
H22E H 0.6485 0.5635 0.1093 0.119 Uiso 0.317(3) 1 calc R U P A 2
H22F H 0.7346 0.6423 0.1435 0.119 Uiso 0.317(3) 1 calc R U P A 2
C23A C 0.5092(17) 0.5453(17) 0.1816(11) 0.080(7) Uani 0.317(3) 1 d . U P A 2
H23D H 0.5079 0.6020 0.1697 0.121 Uiso 0.317(3) 1 calc R U P A 2
H23E H 0.4711 0.5207 0.2136 0.121 Uiso 0.317(3) 1 calc R U P A 2
H23F H 0.4830 0.4967 0.1540 0.121 Uiso 0.317(3) 1 calc R U P A 2
C24A C 0.6581(19) 0.6647(15) 0.2280(10) 0.085(8) Uani 0.317(3) 1 d . . P A 2
H24D H 0.6442 0.7134 0.2154 0.128 Uiso 0.317(3) 1 calc R U P A 2
H24E H 0.7266 0.6886 0.2256 0.128 Uiso 0.317(3) 1 calc R U P A 2
H24F H 0.6377 0.6493 0.2647 0.128 Uiso 0.317(3) 1 calc R U P A 2
C26A C 0.639(2) 0.2370(15) 0.4601(8) 0.086(8) Uani 0.317(3) 1 d . U P A 2
H26D H 0.6399 0.2394 0.4986 0.129 Uiso 0.317(3) 1 calc R U P A 2
H26E H 0.6845 0.2180 0.4479 0.129 Uiso 0.317(3) 1 calc R U P A 2
H26F H 0.5752 0.1907 0.4479 0.129 Uiso 0.317(3) 1 calc R U P A 2
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'
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
O14A Mn1 O13A 106.9(4) . 2_655
O12 Mn1 O14 102.7(2) . .
O12 Mn1 O13 104.8(2) . 2_655
O14 Mn1 O13 104.5(2) . 2_655
O12 Mn1 O5 88.8(3) . .
O14 Mn1 O5 86.5(2) . .
O13 Mn1 O5 159.8(3) 2_655 .
O14A Mn1 O1A 89.4(5) . .
O13A Mn1 O1A 93.0(5) 2_655 .
O14A Mn1 O12A 103.0(5) . .
O13A Mn1 O12A 99.5(4) 2_655 .
O1A Mn1 O12A 158.9(5) . .
O12 Mn1 O3 87.8(2) . .
O14 Mn1 O3 163.8(2) . .
O13 Mn1 O3 84.4(2) 2_655 .
O5 Mn1 O3 81.3(3) . .
O12 Mn1 O1 164.1(2) . .
O14 Mn1 O1 87.0(2) . .
O13 Mn1 O1 84.5(2) 2_655 .
O5 Mn1 O1 79.1(3) . .
O3 Mn1 O1 80.3(2) . .
O14A Mn1 O3A 164.7(4) . .
O13A Mn1 O3A 85.4(4) 2_655 .
O1A Mn1 O3A 80.8(5) . .
O12A Mn1 O3A 83.3(5) . .
O14A Mn1 O5A 88.0(6) . .
O13A Mn1 O5A 163.5(6) 2_655 .
O1A Mn1 O5A 79.8(6) . .
O12A Mn1 O5A 83.6(5) . .
O3A Mn1 O5A 78.8(6) . .
O11A Mn2 O11A 105.2(3) . 2_655
O11A Mn2 O11A 105.2(3) . 3_665
O11A Mn2 O11A 105.2(3) 2_655 3_665
O11 Mn2 O11 103.01(17) 3_665 2_655
O11 Mn2 O11 103.01(17) 3_665 .
O11 Mn2 O11 103.01(17) 2_655 .
O11 Mn2 O7 86.2(2) 3_665 .
O11 Mn2 O7 87.1(3) 2_655 .
O11 Mn2 O7 164.2(3) . .
O11 Mn2 O7 87.1(3) 3_665 2_655
O11 Mn2 O7 164.2(3) 2_655 2_655
O11 Mn2 O7 86.2(2) . 2_655
O7 Mn2 O7 81.4(3) . 2_655
O11 Mn2 O7 164.2(3) 3_665 3_665
O11 Mn2 O7 86.2(2) 2_655 3_665
O11 Mn2 O7 87.1(3) . 3_665
O7 Mn2 O7 81.4(3) . 3_665
O7 Mn2 O7 81.4(3) 2_655 3_665
O11A Mn2 O7A 85.9(4) . 3_665
O11A Mn2 O7A 87.7(6) 2_655 3_665
O11A Mn2 O7A 159.6(5) 3_665 3_665
O11A Mn2 O7A 159.6(5) . .
O11A Mn2 O7A 85.9(4) 2_655 .
O11A Mn2 O7A 87.7(6) 3_665 .
O7A Mn2 O7A 77.4(6) 3_665 .
O11A Mn2 O7A 87.7(6) . 2_655
O11A Mn2 O7A 159.6(5) 2_655 2_655
O11A Mn2 O7A 85.9(4) 3_665 2_655
O7A Mn2 O7A 77.4(6) 3_665 2_655
O7A Mn2 O7A 77.4(6) . 2_655
O12A P1 O11A 116.5(7) . .
O11 P1 O13 113.4(3) . .
O11 P1 O12 110.7(3) . .
O13 P1 O12 109.3(3) . .
O12A P1 O13A 112.9(6) . .
O11A P1 O13A 105.0(6) . .
O12A P1 C21 106.3(5) . .
O11 P1 C21 108.7(3) . .
O11A P1 C21 105.9(4) . .
O13 P1 C21 106.9(3) . .
O12 P1 C21 107.7(3) . .
O13A P1 C21 110.0(4) . .
O14A P2 O14A 110.2(4) 2_655 .
O14A P2 O14A 110.3(4) 2_655 3_665
O14A P2 O14A 110.2(4) . 3_665
O14 P2 O14 111.42(19) 2_655 3_665
O14 P2 O14 111.42(19) 2_655 .
O14 P2 O14 111.42(19) 3_665 .
O14A P2 C25 108.7(4) 2_655 .
O14A P2 C25 108.7(4) . .
O14A P2 C25 108.7(4) 3_665 .
O14 P2 C25 107.4(2) 2_655 .
O14 P2 C25 107.4(2) 3_665 .
O14 P2 C25 107.4(2) . .
C22 C21 C24 111.8(7) . .
C22 C21 C23 111.0(7) . .
C24 C21 C23 105.1(7) . .
C23A C21 C24A 113.0(13) . .
C23A C21 C22A 108.5(14) . .
C24A C21 C22A 97.0(13) . .
C23A C21 P1 120.8(11) . .
C22 C21 P1 110.2(5) . .
C24 C21 P1 109.3(4) . .
C23 C21 P1 109.3(4) . .
C24A C21 P1 108.6(9) . .
C22A C21 P1 106.2(8) . .
C26A C25 C26A 107.3(9) . 2_655
C26A C25 C26A 107.3(9) . 3_665
C26A C25 C26A 107.3(9) 2_655 3_665
C26 C25 C26 108.7(4) . 3_665
C26 C25 C26 108.7(4) . 2_655
C26 C25 C26 108.7(4) 3_665 2_655
C26A C25 P2 111.5(8) . .
C26A C25 P2 111.5(8) 2_655 .
C26A C25 P2 111.5(8) 3_665 .
C26 C25 P2 110.2(4) . .
C26 C25 P2 110.2(4) 3_665 .
C26 C25 P2 110.2(4) 2_655 .
C1 O1 Mn1 127.6(6) . .
C6 O3 Mn1 127.3(6) . .
C11 O5 Mn1 130.9(7) . .
C16 O7 Mn2 130.7(6) . .
P1 O11 Mn2 136.2(3) . .
P1 O12 Mn1 136.2(3) . .
P1 O13 Mn1 131.1(3) . 3_665
P2 O14 Mn1 133.5(3) . .
O1 C1 O2 126.3(7) . .
O1 C1 C2 122.4(7) . .
O2 C1 C2 110.8(6) . .
C1 C2 C4 108.9(6) . .
C1 C2 C3 110.5(6) . .
C4 C2 C3 111.0(7) . .
C1 C2 C5 107.8(6) . .
C4 C2 C5 109.8(7) . .
C3 C2 C5 108.8(7) . .
O3 C6 O4 124.8(7) . .
O3 C6 C7 119.8(7) . .
O4 C6 C7 115.1(7) . .
C6 C7 C9 110.4(7) . .
C6 C7 C8 111.2(7) . .
C9 C7 C8 109.1(7) . .
C6 C7 C10 109.4(7) . .
C9 C7 C10 109.1(7) . .
C8 C7 C10 107.6(7) . .
O5 C11 O6 124.0(8) . .
O5 C11 C12 119.3(8) . .
O6 C11 C12 116.6(7) . .
C11 C12 C14 109.7(7) . .
C11 C12 C13 109.8(7) . .
C14 C12 C13 110.1(7) . .
C11 C12 C15 111.3(7) . .
C14 C12 C15 108.6(7) . .
C13 C12 C15 107.4(7) . .
O7 C16 O8 124.7(8) . .
O7 C16 C17 121.4(7) . .
O8 C16 C17 113.5(7) . .
C18 C17 C16 109.6(7) . .
C18 C17 C20 110.1(7) . .
C16 C17 C20 110.4(6) . .
C18 C17 C19 109.6(7) . .
C16 C17 C19 107.9(6) . .
C20 C17 C19 109.2(7) . .
C1A O1A Mn1 126.6(12) . .
C6A O3A Mn1 124.4(11) . .
C11A O5A Mn1 127.1(12) . .
C16A O7A Mn2 127.8(10) . .
P1 O11A Mn2 137.7(7) . .
P1 O12A Mn1 134.8(7) . .
P1 O13A Mn1 129.7(6) . 3_665
P2 O14A Mn1 137.4(7) . .
O1A C1A O2A 127.7(14) . .
O1A C1A C2A 122.6(11) . .
O2A C1A C2A 108.4(10) . .
C1A C2A C3A 112.1(8) . .
C1A C2A C5A 110.5(8) . .
C3A C2A C5A 110.0(8) . .
C1A C2A C4A 107.6(7) . .
C3A C2A C4A 108.3(8) . .
C5A C2A C4A 108.3(8) . .
O3A C6A O4A 122.5(13) . .
O3A C6A C7A 115.4(10) . .
O4A C6A C7A 116.6(10) . .
C6A C7A C10A 111.4(8) . .
C6A C7A C9A 110.6(8) . .
C10A C7A C9A 108.2(8) . .
C6A C7A C8A 108.7(8) . .
C10A C7A C8A 108.9(8) . .
C9A C7A C8A 108.9(8) . .
O5A C11A O6A 128.8(12) . .
O5A C11A C12A 119.3(11) . .
O6A C11A C12A 111.9(10) . .
C11A C12A C13A 110.7(8) . .
C11A C12A C14A 111.0(8) . .
C13A C12A C14A 109.9(8) . .
C11A C12A C15A 108.4(8) . .
C13A C12A C15A 108.4(8) . .
C14A C12A C15A 108.4(8) . .
O7A C16A O8A 124.1(13) . .
O7A C16A C17A 117.0(12) . .
O8A C16A C17A 112.3(11) . .
C16A C17A C19A 111.2(8) . .
C16A C17A C20A 109.9(8) . .
C19A C17A C20A 109.6(8) . .
C16A C17A C18A 108.0(7) . .
C19A C17A C18A 109.1(8) . .
C20A C17A C18A 108.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O14A 2.077(10) .
Mn1 O12 2.086(5) .
Mn1 O13A 2.098(11) 2_655
Mn1 O14 2.120(5) .
Mn1 O13 2.165(5) 2_655
Mn1 O5 2.235(7) .
Mn1 O1A 2.236(13) .
Mn1 O12A 2.253(11) .
Mn1 O3 2.280(6) .
Mn1 O1 2.312(7) .
Mn1 O3A 2.326(13) .
Mn1 O5A 2.357(16) .
Mn2 O11A 2.100(11) .
Mn2 O11A 2.100(11) 2_655
Mn2 O11A 2.100(11) 3_665
Mn2 O11 2.151(5) 3_665
Mn2 O11 2.151(5) 2_655
Mn2 O11 2.151(5) .
Mn2 O7 2.222(7) .
Mn2 O7 2.222(7) 2_655
Mn2 O7 2.222(7) 3_665
Mn2 O7A 2.386(15) 3_665
Mn2 O7A 2.386(15) .
Mn2 O7A 2.386(15) 2_655
P1 O12A 1.404(11) .
P1 O11 1.480(5) .
P1 O11A 1.514(11) .
P1 O13 1.527(5) .
P1 O12 1.564(5) .
P1 O13A 1.620(11) .
P1 C21 1.828(5) .
P2 O14A 1.516(11) 2_655
P2 O14A 1.516(11) .
P2 O14A 1.516(11) 3_665
P2 O14 1.520(5) 2_655
P2 O14 1.520(5) 3_665
P2 O14 1.520(5) .
P2 C25 1.825(7) .
C21 C23A 1.37(2) .
C21 C22 1.512(8) .
C21 C24 1.546(8) .
C21 C23 1.578(7) .
C21 C24A 1.64(2) .
C21 C22A 1.73(2) .
C25 C26A 1.50(2) .
C25 C26A 1.50(2) 2_655
C25 C26A 1.502(19) 3_665
C25 C26 1.545(7) .
C25 C26 1.545(7) 3_665
C25 C26 1.545(7) 2_655
O1 C1 1.171(7) .
O2 C1 1.285(8) .
O3 C6 1.191(8) .
O4 C6 1.252(8) .
O5 C11 1.186(8) .
O6 C11 1.277(8) .
O7 C16 1.162(7) .
O8 C16 1.281(8) .
O13 Mn1 2.165(5) 3_665
C1 C2 1.533(7) .
C2 C4 1.539(8) .
C2 C3 1.541(8) .
C2 C5 1.567(8) .
C6 C7 1.524(8) .
C7 C9 1.536(9) .
C7 C8 1.551(8) .
C7 C10 1.554(9) .
C11 C12 1.524(7) .
C12 C14 1.545(8) .
C12 C13 1.558(8) .
C12 C15 1.563(9) .
C16 C17 1.539(7) .
C17 C18 1.533(8) .
C17 C20 1.552(8) .
C17 C19 1.558(8) .
O1A C1A 1.162(9) .
O2A C1A 1.265(9) .
O3A C6A 1.171(9) .
O4A C6A 1.256(9) .
O5A C11A 1.168(9) .
O6A C11A 1.256(9) .
O7A C16A 1.168(9) .
O8A C16A 1.268(9) .
O13A Mn1 2.098(11) 3_665
C1A C2A 1.532(8) .
C2A C3A 1.543(9) .
C2A C5A 1.552(9) .
C2A C4A 1.573(9) .
C6A C7A 1.527(8) .
C7A C10A 1.551(9) .
C7A C9A 1.554(9) .
C7A C8A 1.557(9) .
C11A C12A 1.531(8) .
C12A C13A 1.545(9) .
C12A C14A 1.549(9) .
C12A C15A 1.574(9) .
C16A C17A 1.538(8) .
C17A C19A 1.550(9) .
C17A C20A 1.556(9) .
C17A C18A 1.558(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 219 106 ' '
2 0.000 0.000 0.280 14 2 ' '
3 0.000 0.000 0.500 23 7 ' '
4 0.000 0.000 0.720 14 2 ' '
5 0.333 0.667 0.188 149 79 ' '
6 0.667 0.333 0.812 149 79 ' '
