#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:15:15 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/60/7706035.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_7706035
loop_
_publ_author_name
'Liu, Yanjie'
'Tian, Rongqiang'
'Duan, Zheng'
'Mathey, François'
_publ_section_title
;
 Nonbenzenoid aromaticity of 1-phosphafulvenes: synthesis of
 phosphacymantrenes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              476
_journal_page_last               479
_journal_paper_doi               10.1039/d0dt03934a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C46 H38 Mn2 O8 P2'
_chemical_formula_sum            'C46 H38 Mn2 O8 P2'
_chemical_formula_weight         890.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-11-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2020-06-14 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.276(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3750(5)
_cell_length_b                   15.3397(4)
_cell_length_c                   23.4824(8)
_cell_measurement_reflns_used    4443
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7650
_cell_measurement_theta_min      4.6540
_cell_volume                     4355.7(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00  -18.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega  -75.00  -48.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
  3 omega  -90.00  -47.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega  -63.00  -34.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
  5 omega   60.00  111.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  178.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
  6 omega   57.00   99.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  178.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   59.00  104.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025   37.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega   15.00   47.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025   37.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
  9 omega   26.00   53.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  -99.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
 10 omega   85.00  111.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  178.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega   59.00   86.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  178.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
 12 omega   57.00   82.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  178.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
 13 omega   14.00   96.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025   37.0000  150.0000 164

#__ type_ start__ end____ width___ exp.time_
 14 omega    3.00   63.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  -99.0000   60.0000 120

#__ type_ start__ end____ width___ exp.time_
 15 omega    5.00   57.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  -37.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
 16 omega   61.00   88.00   0.5000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7025  178.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   74.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 68

#__ type_ start__ end____ width___ exp.time_
 18 omega   41.00   83.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 19 omega  148.00  175.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
 20 omega   87.00  164.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  120.0000 154

#__ type_ start__ end____ width___ exp.time_
 21 omega   41.00   90.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
 22 omega   55.00   90.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
 23 omega   37.00   63.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00   91.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 25 omega   38.00  115.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 154

#__ type_ start__ end____ width___ exp.time_
 26 omega   66.00   97.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 62

#__ type_ start__ end____ width___ exp.time_
 27 omega   60.00   95.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
 28 omega   61.00  127.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000    0.0000 132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1214427000
_diffrn_orient_matrix_UB_12      0.0258992000
_diffrn_orient_matrix_UB_13      0.0240592000
_diffrn_orient_matrix_UB_21      -0.0308049000
_diffrn_orient_matrix_UB_22      0.0330859000
_diffrn_orient_matrix_UB_23      0.0564215000
_diffrn_orient_matrix_UB_31      0.0232789000
_diffrn_orient_matrix_UB_32      -0.0912028000
_diffrn_orient_matrix_UB_33      0.0272877000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19772
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.655
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       needle
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0453
_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)+(0.0554P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5677
_reflns_number_total             7715
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03934a2.cif
_cod_data_source_block           201611180
_cod_depositor_comments
'Adding full bibliography for 7706035--7706039.cif.'
_cod_database_code               7706035
_chemical_oxdiff_formula         'C11 H10 N O'
_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.
;
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C39(H39)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19),
 C21(H21), C22(H22), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C41(H41),
  C42(H42), C44(H44), C45(H45)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C46(H46A,H46B,H46C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.5242(3) 0.2561(2) 0.01094(16) 0.0558(9) Uani 1 1 d . . . . .
C2 C 0.5892(3) 0.4040(2) 0.05809(15) 0.0528(8) Uani 1 1 d . . . . .
C3 C 0.6796(3) 0.2569(3) 0.10160(16) 0.0603(9) Uani 1 1 d . . . . .
C4 C 0.4059(3) 0.2258(2) 0.10138(13) 0.0429(7) Uani 1 1 d . . . . .
C5 C 0.3676(3) 0.3094(2) 0.07971(13) 0.0441(7) Uani 1 1 d . . . . .
C6 C 0.4201(3) 0.37767(19) 0.11594(13) 0.0422(7) Uani 1 1 d . . . . .
C7 C 0.5021(2) 0.34791(18) 0.16407(12) 0.0379(6) Uani 1 1 d . . . . .
C8 C 0.2782(3) 0.3240(2) 0.02517(15) 0.0591(9) Uani 1 1 d . . . . .
H8A H 0.2965 0.3742 0.0046 0.089 Uiso 1 1 calc GR . . . .
H8B H 0.2085 0.3335 0.0360 0.089 Uiso 1 1 calc GR . . . .
H8C H 0.2731 0.2737 0.0005 0.089 Uiso 1 1 calc GR . . . .
C9 C 0.3882(3) 0.4722(2) 0.10551(15) 0.0532(8) Uani 1 1 d . . . . .
H9A H 0.4530 0.5080 0.1156 0.080 Uiso 1 1 calc GR . . . .
H9B H 0.3368 0.4881 0.1291 0.080 Uiso 1 1 calc GR . . . .
H9C H 0.3543 0.4806 0.0651 0.080 Uiso 1 1 calc GR . . . .
C10 C 0.3623(3) 0.1404(2) 0.07628(14) 0.0511(8) Uani 1 1 d . . . . .
C11 C 0.2496(3) 0.1240(3) 0.06553(16) 0.0677(11) Uani 1 1 d . . . . .
H11 H 0.2014 0.1676 0.0720 0.081 Uiso 1 1 calc R . . . .
C12 C 0.2079(5) 0.0432(3) 0.0452(2) 0.0885(15) Uani 1 1 d . . . . .
H12 H 0.1323 0.0326 0.0383 0.106 Uiso 1 1 calc R . . . .
C13 C 0.2784(6) -0.0210(3) 0.0352(2) 0.0952(17) Uani 1 1 d . . . . .
H13 H 0.2502 -0.0745 0.0205 0.114 Uiso 1 1 calc R . . . .
C14 C 0.3900(5) -0.0068(3) 0.0468(2) 0.0876(15) Uani 1 1 d . . . . .
H14 H 0.4376 -0.0512 0.0410 0.105 Uiso 1 1 calc R . . . .
C15 C 0.4324(4) 0.0738(2) 0.06740(17) 0.0662(10) Uani 1 1 d . . . . .
H15 H 0.5084 0.0830 0.0752 0.079 Uiso 1 1 calc R . . . .
C16 C 0.5634(2) 0.40940(17) 0.21125(13) 0.0382(6) Uani 1 1 d . . . . .
H16 H 0.5628 0.4664 0.1923 0.046 Uiso 1 1 calc R . . . .
C17 C 0.4931(2) 0.42056(18) 0.25663(13) 0.0393(7) Uani 1 1 d . . . . .
C18 C 0.4426(2) 0.50082(18) 0.26284(13) 0.0413(7) Uani 1 1 d . . . . .
H18 H 0.4564 0.5481 0.2407 0.050 Uiso 1 1 calc R . . . .
C19 C 0.3731(3) 0.5113(2) 0.30088(14) 0.0464(7) Uani 1 1 d . . . . .
H19 H 0.3400 0.5651 0.3038 0.056 Uiso 1 1 calc R . . . .
C20 C 0.3522(3) 0.4422(2) 0.33487(14) 0.0476(8) Uani 1 1 d . . . . .
C21 C 0.4016(3) 0.3620(2) 0.32970(14) 0.0466(7) Uani 1 1 d . . . . .
H21 H 0.3891 0.3152 0.3527 0.056 Uiso 1 1 calc R . . . .
C22 C 0.4691(3) 0.35200(19) 0.29047(13) 0.0417(7) Uani 1 1 d . . . . .
H22 H 0.4996 0.2975 0.2865 0.050 Uiso 1 1 calc R . . . .
C23 C 0.2473(4) 0.3893(3) 0.4017(2) 0.0866(14) Uani 1 1 d . . . . .
H23A H 0.2148 0.3454 0.3742 0.130 Uiso 1 1 calc GR . . . .
H23B H 0.1934 0.4095 0.4226 0.130 Uiso 1 1 calc GR . . . .
H23C H 0.3093 0.3650 0.4287 0.130 Uiso 1 1 calc GR . . . .
C24 C 0.8354(3) 0.5062(3) 0.14189(17) 0.0610(9) Uani 1 1 d . . . . .
C25 C 0.6800(3) 0.6118(2) 0.15647(17) 0.0595(9) Uani 1 1 d . . . . .
C26 C 0.8841(4) 0.6594(3) 0.17914(17) 0.0678(10) Uani 1 1 d . . . . .
C27 C 0.8454(3) 0.6110(2) 0.29094(14) 0.0436(7) Uani 1 1 d . . . . .
C28 C 0.9254(3) 0.5498(2) 0.28067(14) 0.0477(8) Uani 1 1 d . . . . .
C29 C 0.8754(3) 0.4685(2) 0.26066(14) 0.0470(7) Uani 1 1 d . . . . .
C30 C 0.7585(2) 0.46762(19) 0.25416(13) 0.0409(7) Uani 1 1 d . . . . .
C31 C 1.0481(3) 0.5668(3) 0.29113(19) 0.0666(10) Uani 1 1 d . . . . .
H31A H 1.0786 0.5361 0.2625 0.100 Uiso 1 1 calc GR . . . .
H31B H 1.0829 0.5468 0.3294 0.100 Uiso 1 1 calc GR . . . .
H31C H 1.0609 0.6282 0.2881 0.100 Uiso 1 1 calc GR . . . .
C32 C 0.9420(3) 0.3890(2) 0.25000(18) 0.0624(10) Uani 1 1 d . . . . .
H32A H 0.9018 0.3573 0.2170 0.094 Uiso 1 1 calc GR . . . .
H32B H 0.9543 0.3521 0.2838 0.094 Uiso 1 1 calc GR . . . .
H32C H 1.0118 0.4075 0.2426 0.094 Uiso 1 1 calc GR . . . .
C33 C 0.8655(3) 0.7014(2) 0.31401(14) 0.0478(8) Uani 1 1 d . . . . .
C34 C 0.7931(3) 0.7683(2) 0.29153(16) 0.0533(8) Uani 1 1 d . . . . .
H34 H 0.7355 0.7571 0.2598 0.064 Uiso 1 1 calc R . . . .
C35 C 0.8050(3) 0.8513(2) 0.31541(18) 0.0623(10) Uani 1 1 d . . . . .
H35 H 0.7551 0.8949 0.3001 0.075 Uiso 1 1 calc R . . . .
C36 C 0.8903(4) 0.8689(3) 0.36147(19) 0.0691(11) Uani 1 1 d . . . . .
H36 H 0.8986 0.9245 0.3775 0.083 Uiso 1 1 calc R . . . .
C37 C 0.9634(3) 0.8043(3) 0.38378(17) 0.0681(11) Uani 1 1 d . . . . .
H37 H 1.0217 0.8168 0.4148 0.082 Uiso 1 1 calc R . . . .
C38 C 0.9520(3) 0.7205(2) 0.36085(16) 0.0585(9) Uani 1 1 d . . . . .
H38 H 1.0020 0.6773 0.3768 0.070 Uiso 1 1 calc R . . . .
C39 C 0.6888(2) 0.38652(18) 0.23438(13) 0.0389(7) Uani 1 1 d . . . . .
H39 H 0.7151 0.3634 0.2009 0.047 Uiso 1 1 calc R . . . .
C40 C 0.7169(2) 0.31741(19) 0.28223(14) 0.0418(7) Uani 1 1 d . . . . .
C41 C 0.7211(3) 0.3362(2) 0.33995(14) 0.0515(8) Uani 1 1 d . . . . .
H41 H 0.7039 0.3923 0.3502 0.062 Uiso 1 1 calc R . . . .
C42 C 0.7502(3) 0.2740(2) 0.38323(15) 0.0623(10) Uani 1 1 d . . . . .
H42 H 0.7516 0.2883 0.4219 0.075 Uiso 1 1 calc R . . . .
C43 C 0.7774(3) 0.1901(2) 0.36879(16) 0.0570(9) Uani 1 1 d . . . . .
C44 C 0.7748(3) 0.1709(2) 0.31153(16) 0.0548(9) Uani 1 1 d . . . . .
H44 H 0.7928 0.1149 0.3014 0.066 Uiso 1 1 calc R . . . .
C45 C 0.7460(3) 0.2330(2) 0.26864(14) 0.0474(7) Uani 1 1 d . . . . .
H45 H 0.7460 0.2186 0.2302 0.057 Uiso 1 1 calc R . . . .
C46 C 0.8193(6) 0.1428(4) 0.4672(2) 0.140(3) Uani 1 1 d . . . . .
H46A H 0.7495 0.1636 0.4734 0.210 Uiso 1 1 calc GR . . . .
H46B H 0.8749 0.1866 0.4792 0.210 Uiso 1 1 calc GR . . . .
H46C H 0.8396 0.0907 0.4896 0.210 Uiso 1 1 calc GR . . . .
P1 P 0.50595(7) 0.23160(5) 0.16754(3) 0.04292(19) Uani 1 1 d . . . . .
P2 P 0.70941(7) 0.56739(5) 0.27785(4) 0.04373(19) Uani 1 1 d . . . . .
Mn1 Mn 0.54293(4) 0.30201(3) 0.08292(2) 0.04076(13) Uani 1 1 d . . . . .
Mn2 Mn 0.80590(4) 0.57111(3) 0.20019(2) 0.04461(14) Uani 1 1 d . . . . .
O1 O 0.5124(3) 0.2254(2) -0.03394(12) 0.0849(9) Uani 1 1 d . . . . .
O2 O 0.6154(3) 0.46890(17) 0.04185(13) 0.0784(8) Uani 1 1 d . . . . .
O3 O 0.7658(2) 0.2268(2) 0.11232(15) 0.0988(11) Uani 1 1 d . . . . .
O4 O 0.2832(2) 0.45960(17) 0.37183(11) 0.0674(7) Uani 1 1 d . . . . .
O5 O 0.5996(3) 0.63817(19) 0.12840(15) 0.0910(10) Uani 1 1 d . . . . .
O6 O 0.8553(3) 0.4647(2) 0.10486(13) 0.0956(11) Uani 1 1 d . . . . .
O7 O 0.9333(3) 0.7156(2) 0.16518(16) 0.1051(12) Uani 1 1 d . . . . .
O8 O 0.8104(3) 0.12457(18) 0.40811(13) 0.0842(9) 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 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
_geom_angle_publ_flag
O1 C1 Mn1 178.6(3) . . ?
O2 C2 Mn1 178.1(4) . . ?
O3 C3 Mn1 178.3(4) . . ?
C5 C4 C10 125.9(3) . . ?
C5 C4 P1 112.7(2) . . ?
C5 C4 Mn1 70.06(17) . . ?
C10 C4 P1 121.2(2) . . ?
C10 C4 Mn1 128.7(2) . . ?
P1 C4 Mn1 73.67(11) . . ?
C4 C5 C8 124.1(3) . . ?
C4 C5 Mn1 71.58(18) . . ?
C6 C5 C4 112.1(3) . . ?
C6 C5 C8 123.8(3) . . ?
C6 C5 Mn1 71.86(17) . . ?
C8 C5 Mn1 125.7(2) . . ?
C5 C6 C7 113.5(3) . . ?
C5 C6 C9 122.8(3) . . ?
C5 C6 Mn1 70.05(17) . . ?
C7 C6 C9 123.7(3) . . ?
C7 C6 Mn1 71.27(16) . . ?
C9 C6 Mn1 129.2(2) . . ?
C6 C7 C16 122.5(3) . . ?
C6 C7 P1 111.3(2) . . ?
C6 C7 Mn1 70.70(16) . . ?
C16 C7 P1 125.4(2) . . ?
C16 C7 Mn1 131.2(2) . . ?
P1 C7 Mn1 73.11(10) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C4 119.8(3) . . ?
C15 C10 C4 121.5(3) . . ?
C15 C10 C11 118.5(3) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.4(4) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C7 C16 H16 105.5 . . ?
C7 C16 C39 114.5(2) . . ?
C17 C16 C7 107.9(2) . . ?
C17 C16 H16 105.5 . . ?
C17 C16 C39 116.9(2) . . ?
C39 C16 H16 105.5 . . ?
C18 C17 C16 120.4(3) . . ?
C22 C17 C16 122.7(3) . . ?
C22 C17 C18 116.8(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 119.2(3) . . ?
O4 C20 C19 115.8(3) . . ?
O4 C20 C21 125.0(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 118.9 . . ?
C21 C22 C17 122.2(3) . . ?
C21 C22 H22 118.9 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
O6 C24 Mn2 179.3(4) . . ?
O5 C25 Mn2 179.7(4) . . ?
O7 C26 Mn2 179.3(4) . . ?
C28 C27 C33 127.4(3) . . ?
C28 C27 P2 113.0(2) . . ?
C28 C27 Mn2 70.55(19) . . ?
C33 C27 P2 119.5(2) . . ?
C33 C27 Mn2 127.2(2) . . ?
P2 C27 Mn2 73.55(12) . . ?
C27 C28 C29 111.4(3) . . ?
C27 C28 C31 124.9(3) . . ?
C27 C28 Mn2 71.15(18) . . ?
C29 C28 C31 123.7(3) . . ?
C29 C28 Mn2 71.13(19) . . ?
C31 C28 Mn2 126.4(2) . . ?
C28 C29 C32 122.9(3) . . ?
C28 C29 Mn2 70.45(18) . . ?
C30 C29 C28 113.8(3) . . ?
C30 C29 C32 123.3(3) . . ?
C30 C29 Mn2 71.57(17) . . ?
C32 C29 Mn2 128.8(2) . . ?
C29 C30 C39 122.4(3) . . ?
C29 C30 P2 111.4(2) . . ?
C29 C30 Mn2 70.33(17) . . ?
C39 C30 P2 126.0(2) . . ?
C39 C30 Mn2 128.2(2) . . ?
P2 C30 Mn2 73.04(11) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C27 120.3(3) . . ?
C34 C33 C38 118.0(3) . . ?
C38 C33 C27 121.6(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.3(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.1(4) . . ?
C38 C37 H37 119.4 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 119.9(4) . . ?
C37 C38 H38 120.0 . . ?
C16 C39 H39 106.0 . . ?
C30 C39 C16 112.0(2) . . ?
C30 C39 H39 106.0 . . ?
C30 C39 C40 108.4(2) . . ?
C40 C39 C16 117.5(2) . . ?
C40 C39 H39 106.0 . . ?
C41 C40 C39 122.2(3) . . ?
C41 C40 C45 117.4(3) . . ?
C45 C40 C39 120.2(3) . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.9(3) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C42 118.8(3) . . ?
O8 C43 C42 124.7(4) . . ?
O8 C43 C44 116.5(3) . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.2(3) . . ?
C45 C44 H44 119.4 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.8(3) . . ?
C44 C45 H45 119.6 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O8 C46 H46A 109.5 . . ?
O8 C46 H46B 109.5 . . ?
O8 C46 H46C 109.5 . . ?
C4 P1 C7 90.20(15) . . ?
C4 P1 Mn1 61.00(10) . . ?
C7 P1 Mn1 61.23(9) . . ?
C27 P2 C30 90.23(15) . . ?
C27 P2 Mn2 60.85(10) . . ?
C30 P2 Mn2 61.41(9) . . ?
C1 Mn1 C2 91.28(16) . . ?
C1 Mn1 C4 91.50(14) . . ?
C1 Mn1 C5 93.44(15) . . ?
C1 Mn1 C6 125.56(15) . . ?
C1 Mn1 C7 159.35(15) . . ?
C1 Mn1 P1 126.48(12) . . ?
C2 Mn1 C4 147.53(14) . . ?
C2 Mn1 C5 109.18(14) . . ?
C2 Mn1 C6 86.94(14) . . ?
C2 Mn1 C7 98.64(13) . . ?
C2 Mn1 P1 142.23(11) . . ?
C3 Mn1 C1 90.29(17) . . ?
C3 Mn1 C2 93.79(17) . . ?
C3 Mn1 C4 118.54(15) . . ?
C3 Mn1 C5 156.62(15) . . ?
C3 Mn1 C6 144.15(15) . . ?
C3 Mn1 C7 106.95(14) . . ?
C3 Mn1 P1 87.69(12) . . ?
C4 Mn1 C6 65.43(12) . . ?
C4 Mn1 C7 70.48(11) . . ?
C4 Mn1 P1 45.33(8) . . ?
C5 Mn1 C4 38.35(11) . . ?
C5 Mn1 C6 38.09(11) . . ?
C5 Mn1 C7 66.23(11) . . ?
C5 Mn1 P1 71.59(9) . . ?
C6 Mn1 C7 38.03(11) . . ?
C6 Mn1 P1 70.97(8) . . ?
C7 Mn1 P1 45.66(7) . . ?
C24 Mn2 C26 89.97(19) . . ?
C24 Mn2 C27 150.08(15) . . ?
C24 Mn2 C28 111.78(15) . . ?
C24 Mn2 C29 88.86(15) . . ?
C24 Mn2 C30 99.37(15) . . ?
C24 Mn2 P2 141.98(13) . . ?
C25 Mn2 C24 92.84(17) . . ?
C25 Mn2 C26 91.92(18) . . ?
C25 Mn2 C27 116.91(15) . . ?
C25 Mn2 C28 154.94(16) . . ?
C25 Mn2 C29 143.63(15) . . ?
C25 Mn2 C30 106.14(15) . . ?
C25 Mn2 P2 86.02(13) . . ?
C26 Mn2 C27 92.06(16) . . ?
C26 Mn2 C28 92.66(16) . . ?
C26 Mn2 C29 124.43(16) . . ?
C26 Mn2 C30 159.09(16) . . ?
C26 Mn2 P2 128.04(14) . . ?
C27 Mn2 C29 65.60(12) . . ?
C27 Mn2 C30 70.59(12) . . ?
C27 Mn2 P2 45.59(8) . . ?
C28 Mn2 C27 38.30(12) . . ?
C28 Mn2 C29 38.42(12) . . ?
C28 Mn2 C30 66.53(12) . . ?
C28 Mn2 P2 71.84(9) . . ?
C29 Mn2 C30 38.10(11) . . ?
C29 Mn2 P2 71.08(9) . . ?
C30 Mn2 P2 45.55(8) . . ?
C20 O4 C23 118.2(3) . . ?
C43 O8 C46 118.2(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Mn1 1.800(4) . ?
C1 O1 1.135(4) . ?
C2 Mn1 1.805(4) . ?
C2 O2 1.138(4) . ?
C3 Mn1 1.794(4) . ?
C3 O3 1.141(4) . ?
C4 C5 1.424(4) . ?
C4 C10 1.488(4) . ?
C4 P1 1.771(3) . ?
C4 Mn1 2.178(3) . ?
C5 C6 1.416(4) . ?
C5 C8 1.520(4) . ?
C5 Mn1 2.158(3) . ?
C6 C7 1.424(4) . ?
C6 C9 1.509(4) . ?
C6 Mn1 2.182(3) . ?
C7 C16 1.528(4) . ?
C7 P1 1.786(3) . ?
C7 Mn1 2.189(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.386(5) . ?
C10 C15 1.385(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9800 . ?
C16 C17 1.521(4) . ?
C16 C39 1.571(4) . ?
C17 C18 1.403(4) . ?
C17 C22 1.388(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(4) . ?
C20 C21 1.391(4) . ?
C20 O4 1.367(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(4) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 O4 1.410(5) . ?
C24 Mn2 1.792(4) . ?
C24 O6 1.146(4) . ?
C25 Mn2 1.786(4) . ?
C25 O5 1.144(4) . ?
C26 Mn2 1.795(4) . ?
C26 O7 1.142(4) . ?
C27 C28 1.422(4) . ?
C27 C33 1.491(4) . ?
C27 P2 1.775(3) . ?
C27 Mn2 2.170(3) . ?
C28 C29 1.426(4) . ?
C28 C31 1.509(5) . ?
C28 Mn2 2.163(3) . ?
C29 C30 1.423(4) . ?
C29 C32 1.521(4) . ?
C29 Mn2 2.172(3) . ?
C30 C39 1.529(4) . ?
C30 P2 1.779(3) . ?
C30 Mn2 2.188(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.391(5) . ?
C33 C38 1.393(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.368(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.368(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9800 . ?
C39 C40 1.530(4) . ?
C40 C41 1.376(4) . ?
C40 C45 1.400(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.384(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.391(5) . ?
C43 C44 1.370(5) . ?
C43 O8 1.367(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.377(4) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 O8 1.396(6) . ?
P1 Mn1 2.3898(9) . ?
P2 Mn2 2.3835(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C5 C6 C7 2.6(4) . . . . ?
C4 C5 C6 C9 -175.0(3) . . . . ?
C4 C5 C6 Mn1 60.5(2) . . . . ?
C4 C10 C11 C12 -176.4(3) . . . . ?
C4 C10 C15 C14 176.5(3) . . . . ?
C5 C4 C10 C11 -51.4(5) . . . . ?
C5 C4 C10 C15 133.6(4) . . . . ?
C5 C4 P1 C7 -3.0(2) . . . . ?
C5 C4 P1 Mn1 -59.5(2) . . . . ?
C5 C6 C7 C16 -175.5(3) . . . . ?
C5 C6 C7 P1 -4.8(3) . . . . ?
C5 C6 C7 Mn1 57.3(2) . . . . ?
C6 C7 C16 C17 85.5(3) . . . . ?
C6 C7 C16 C39 -142.4(3) . . . . ?
C6 C7 P1 C4 4.4(2) . . . . ?
C6 C7 P1 Mn1 60.69(19) . . . . ?
C7 C16 C17 C18 -111.3(3) . . . . ?
C7 C16 C17 C22 63.9(4) . . . . ?
C7 C16 C39 C30 149.7(2) . . . . ?
C7 C16 C39 C40 -83.8(3) . . . . ?
C8 C5 C6 C7 -179.3(3) . . . . ?
C8 C5 C6 C9 3.1(5) . . . . ?
C8 C5 C6 Mn1 -121.3(3) . . . . ?
C9 C6 C7 C16 2.0(4) . . . . ?
C9 C6 C7 P1 172.7(2) . . . . ?
C9 C6 C7 Mn1 -125.1(3) . . . . ?
C10 C4 C5 C6 175.3(3) . . . . ?
C10 C4 C5 C8 -2.8(5) . . . . ?
C10 C4 C5 Mn1 -124.0(3) . . . . ?
C10 C4 P1 C7 -177.8(3) . . . . ?
C10 C4 P1 Mn1 125.8(3) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C11 C10 C15 C14 1.5(6) . . . . ?
C11 C12 C13 C14 1.9(7) . . . . ?
C12 C13 C14 C15 -1.7(7) . . . . ?
C13 C14 C15 C10 -0.1(7) . . . . ?
C15 C10 C11 C12 -1.3(6) . . . . ?
C16 C7 P1 C4 174.8(3) . . . . ?
C16 C7 P1 Mn1 -129.0(3) . . . . ?
C16 C17 C18 C19 175.9(3) . . . . ?
C16 C17 C22 C21 -177.2(3) . . . . ?
C16 C39 C40 C41 -80.4(4) . . . . ?
C16 C39 C40 C45 103.5(3) . . . . ?
C17 C16 C39 C30 -82.7(3) . . . . ?
C17 C16 C39 C40 43.8(3) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C18 C17 C22 C21 -1.9(5) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C18 C19 C20 O4 179.1(3) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C19 C20 O4 C23 171.7(3) . . . . ?
C20 C21 C22 C17 2.1(5) . . . . ?
C21 C20 O4 C23 -8.7(5) . . . . ?
C22 C17 C18 C19 0.4(5) . . . . ?
C27 C28 C29 C30 1.5(4) . . . . ?
C27 C28 C29 C32 -175.8(3) . . . . ?
C27 C28 C29 Mn2 60.0(2) . . . . ?
C27 C33 C34 C35 174.7(3) . . . . ?
C27 C33 C38 C37 -175.4(3) . . . . ?
C28 C27 C33 C34 140.9(3) . . . . ?
C28 C27 C33 C38 -43.5(5) . . . . ?
C28 C27 P2 C30 -3.2(3) . . . . ?
C28 C27 P2 Mn2 -59.8(2) . . . . ?
C28 C29 C30 C39 -178.8(3) . . . . ?
C28 C29 C30 P2 -3.9(4) . . . . ?
C28 C29 C30 Mn2 57.8(2) . . . . ?
C29 C30 C39 C16 -161.3(3) . . . . ?
C29 C30 C39 C40 67.4(3) . . . . ?
C29 C30 P2 C27 4.0(2) . . . . ?
C29 C30 P2 Mn2 60.1(2) . . . . ?
C30 C39 C40 C41 47.8(4) . . . . ?
C30 C39 C40 C45 -128.2(3) . . . . ?
C31 C28 C29 C30 179.8(3) . . . . ?
C31 C28 C29 C32 2.5(5) . . . . ?
C31 C28 C29 Mn2 -121.7(3) . . . . ?
C32 C29 C30 C39 -1.4(5) . . . . ?
C32 C29 C30 P2 173.4(3) . . . . ?
C32 C29 C30 Mn2 -124.8(3) . . . . ?
C33 C27 C28 C29 177.6(3) . . . . ?
C33 C27 C28 C31 -0.6(6) . . . . ?
C33 C27 C28 Mn2 -122.4(3) . . . . ?
C33 C27 P2 C30 -179.6(3) . . . . ?
C33 C27 P2 Mn2 123.8(3) . . . . ?
C33 C34 C35 C36 1.0(6) . . . . ?
C34 C33 C38 C37 0.3(5) . . . . ?
C34 C35 C36 C37 -0.1(6) . . . . ?
C35 C36 C37 C38 -0.7(6) . . . . ?
C36 C37 C38 C33 0.6(6) . . . . ?
C38 C33 C34 C35 -1.0(5) . . . . ?
C39 C16 C17 C18 118.0(3) . . . . ?
C39 C16 C17 C22 -66.8(4) . . . . ?
C39 C30 P2 C27 178.6(3) . . . . ?
C39 C30 P2 Mn2 -125.2(3) . . . . ?
C39 C40 C41 C42 -177.8(3) . . . . ?
C39 C40 C45 C44 178.0(3) . . . . ?
C40 C41 C42 C43 0.7(6) . . . . ?
C41 C40 C45 C44 1.7(5) . . . . ?
C41 C42 C43 C44 0.1(6) . . . . ?
C41 C42 C43 O8 178.0(4) . . . . ?
C42 C43 C44 C45 0.1(6) . . . . ?
C42 C43 O8 C46 -1.0(7) . . . . ?
C43 C44 C45 C40 -1.0(5) . . . . ?
C44 C43 O8 C46 176.9(5) . . . . ?
C45 C40 C41 C42 -1.6(5) . . . . ?
P1 C4 C5 C6 0.9(3) . . . . ?
P1 C4 C5 C8 -177.3(3) . . . . ?
P1 C4 C5 Mn1 61.60(17) . . . . ?
P1 C4 C10 C11 122.6(3) . . . . ?
P1 C4 C10 C15 -52.4(4) . . . . ?
P1 C7 C16 C17 -83.8(3) . . . . ?
P1 C7 C16 C39 48.3(3) . . . . ?
P2 C27 C28 C29 1.6(4) . . . . ?
P2 C27 C28 C31 -176.6(3) . . . . ?
P2 C27 C28 Mn2 61.57(18) . . . . ?
P2 C27 C33 C34 -43.3(4) . . . . ?
P2 C27 C33 C38 132.3(3) . . . . ?
P2 C30 C39 C16 24.6(3) . . . . ?
P2 C30 C39 C40 -106.7(3) . . . . ?
Mn1 C4 C5 C6 -60.7(2) . . . . ?
Mn1 C4 C5 C8 121.1(3) . . . . ?
Mn1 C4 C10 C11 -143.7(3) . . . . ?
Mn1 C4 C10 C15 41.3(5) . . . . ?
Mn1 C4 P1 C7 56.47(11) . . . . ?
Mn1 C5 C6 C7 -58.0(2) . . . . ?
Mn1 C5 C6 C9 124.4(3) . . . . ?
Mn1 C6 C7 C16 127.2(3) . . . . ?
Mn1 C6 C7 P1 -62.14(15) . . . . ?
Mn1 C7 C16 C17 177.7(2) . . . . ?
Mn1 C7 C16 C39 -50.3(3) . . . . ?
Mn1 C7 P1 C4 -56.29(11) . . . . ?
Mn2 C27 C28 C29 -60.0(2) . . . . ?
Mn2 C27 C28 C31 121.8(3) . . . . ?
Mn2 C27 C33 C34 47.9(4) . . . . ?
Mn2 C27 C33 C38 -136.6(3) . . . . ?
Mn2 C27 P2 C30 56.62(11) . . . . ?
Mn2 C28 C29 C30 -58.5(2) . . . . ?
Mn2 C28 C29 C32 124.2(3) . . . . ?
Mn2 C29 C30 C39 123.4(3) . . . . ?
Mn2 C29 C30 P2 -61.76(16) . . . . ?
Mn2 C30 C39 C16 -71.8(3) . . . . ?
Mn2 C30 C39 C40 156.9(2) . . . . ?
Mn2 C30 P2 C27 -56.16(12) . . . . ?
O4 C20 C21 C22 179.5(3) . . . . ?
O8 C43 C44 C45 -178.0(3) . . . . ?
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 0.025 0.500 190 8 ' '
2 0.000 0.074 1.000 190 8 ' '
