#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:15:15 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/60/7706038.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_7706038
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         'C42 H32 Mn2 N2 O6 P2, H2 O'
_chemical_formula_sum            'C42 H34 Mn2 N2 O7 P2'
_chemical_formula_weight         850.53
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-05-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2020-08-05 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.0866(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7464(3)
_cell_length_b                   13.8241(2)
_cell_length_c                   15.3780(2)
_cell_measurement_reflns_used    6460
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7830
_cell_measurement_theta_min      3.9740
_cell_volume                     3954.80(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00   15.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega -102.00  -33.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
  3 omega -101.00  -22.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega   61.00   87.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega    8.00   83.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734 -110.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega   26.00   59.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
  7 omega   28.00   60.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega   73.00  110.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
  9 omega   51.00  106.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   69.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
 11 omega   66.00   92.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   12.00   53.00   1.0000    2.2500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 13 omega   79.00  136.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
 14 omega   82.00  111.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 15 omega   95.00  177.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
 16 omega  108.00  173.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 65

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   63.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega   99.00  173.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
 19 omega   48.00   90.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 42

#__ type_ start__ end____ width___ exp.time_
 20 omega   37.00   63.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   37.00  114.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
 22 omega   40.00  109.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -60.0000 69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0242336000
_diffrn_orient_matrix_UB_12      0.1058531000
_diffrn_orient_matrix_UB_13      -0.0070207000
_diffrn_orient_matrix_UB_21      -0.0772474000
_diffrn_orient_matrix_UB_22      0.0344058000
_diffrn_orient_matrix_UB_23      0.0069192000
_diffrn_orient_matrix_UB_31      0.0173176000
_diffrn_orient_matrix_UB_32      0.0049996000
_diffrn_orient_matrix_UB_33      0.1005222000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17079
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.984
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71074
_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    yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         7061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0518P)²+1.5169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5817
_reflns_number_total             7061
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03934a2.cif
_cod_data_source_block           20170588
_cod_depositor_comments
'Adding full bibliography for 7706035--7706039.cif.'
_cod_original_cell_volume        3954.81(11)
_cod_database_code               7706038
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C38H70N2O2P2Mn1
_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 99.91
_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, All O(H,H) groups
2.a Free rotating group:
 O7(H7A,H7B)
2.b Ternary CH refined with riding coordinates:
 C36(H36), C37(H37)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C24(H24), C25(H25),
 C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C39(H39),
  C40(H40), C41(H41), C42(H42)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_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 0.37113(18) -0.0111(3) 0.2221(2) 0.0499(8) Uani 1 1 d . . . . .
C2 C 0.44383(16) -0.0136(3) 0.3752(2) 0.0447(7) Uani 1 1 d . . . . .
C3 C 0.36933(17) -0.1587(2) 0.3222(2) 0.0425(7) Uani 1 1 d . . . . .
C4 C 0.03136(19) 0.4351(3) 0.3354(3) 0.0590(10) Uani 1 1 d . . . . .
C5 C 0.1463(2) 0.4224(3) 0.4399(3) 0.0702(12) Uani 1 1 d . . . . .
C6 C 0.1492(2) 0.5103(3) 0.2958(3) 0.0704(11) Uani 1 1 d . . . . .
C7 C 0.30017(13) 0.1038(2) 0.35731(16) 0.0289(5) Uani 1 1 d . . . . .
C8 C 0.25182(13) 0.0471(2) 0.29958(17) 0.0320(6) Uani 1 1 d . . . . .
C9 C 0.23462(14) -0.0428(2) 0.33684(17) 0.0323(6) Uani 1 1 d . . . . .
C10 C 0.27019(13) -0.0555(2) 0.42296(17) 0.0311(6) Uani 1 1 d . . . . .
C11 C 0.26472(14) -0.1402(2) 0.48125(19) 0.0352(6) Uani 1 1 d . . . . .
C12 C 0.25969(16) -0.2355(2) 0.4511(2) 0.0450(7) Uani 1 1 d . . . . .
H12 H 0.2576 -0.2480 0.3914 0.054 Uiso 1 1 calc R . . . .
C13 C 0.25778(18) -0.3115(3) 0.5094(3) 0.0590(10) Uani 1 1 d . . . . .
H13 H 0.2546 -0.3747 0.4885 0.071 Uiso 1 1 calc R . . . .
C14 C 0.26050(19) -0.2945(3) 0.5972(3) 0.0638(11) Uani 1 1 d . . . . .
H14 H 0.2596 -0.3460 0.6360 0.077 Uiso 1 1 calc R . . . .
C15 C 0.26450(19) -0.2018(3) 0.6280(2) 0.0576(9) Uani 1 1 d . . . . .
H15 H 0.2663 -0.1904 0.6878 0.069 Uiso 1 1 calc R . . . .
C16 C 0.26588(16) -0.1252(3) 0.5712(2) 0.0449(7) Uani 1 1 d . . . . .
H16 H 0.2676 -0.0624 0.5930 0.054 Uiso 1 1 calc R . . . .
C17 C 0.21911(16) 0.0775(2) 0.20953(18) 0.0415(7) Uani 1 1 d . . . . .
H17A H 0.2495 0.1246 0.1867 0.062 Uiso 1 1 calc GR . . . .
H17B H 0.1726 0.1053 0.2128 0.062 Uiso 1 1 calc GR . . . .
H17C H 0.2143 0.0221 0.1716 0.062 Uiso 1 1 calc GR . . . .
C18 C 0.17705(16) -0.1101(2) 0.2928(2) 0.0450(7) Uani 1 1 d . . . . .
H18A H 0.1990 -0.1587 0.2604 0.068 Uiso 1 1 calc GR . . . .
H18B H 0.1434 -0.0736 0.2537 0.068 Uiso 1 1 calc GR . . . .
H18C H 0.1524 -0.1405 0.3366 0.068 Uiso 1 1 calc GR . . . .
C19 C 0.20598(14) 0.2876(2) 0.31780(18) 0.0321(6) Uani 1 1 d . . . . .
C20 C 0.14806(15) 0.2431(2) 0.35418(18) 0.0350(6) Uani 1 1 d . . . . .
C21 C 0.08272(15) 0.2473(2) 0.29696(19) 0.0373(6) Uani 1 1 d . . . . .
C22 C 0.09042(14) 0.2959(2) 0.21724(19) 0.0356(6) Uani 1 1 d . . . . .
C23 C 0.03175(15) 0.3054(3) 0.14329(19) 0.0431(7) Uani 1 1 d . . . . .
C24 C 0.0025(2) 0.2222(3) 0.1037(2) 0.0624(10) Uani 1 1 d . . . . .
H24 H 0.0200 0.1621 0.1233 0.075 Uiso 1 1 calc R . . . .
C25 C -0.0529(2) 0.2275(4) 0.0352(3) 0.0806(15) Uani 1 1 d . . . . .
H25 H -0.0730 0.1710 0.0100 0.097 Uiso 1 1 calc R . . . .
C26 C -0.07784(19) 0.3151(5) 0.0048(3) 0.0792(16) Uani 1 1 d . . . . .
H26 H -0.1150 0.3184 -0.0411 0.095 Uiso 1 1 calc R . . . .
C27 C -0.0484(2) 0.3980(4) 0.0416(3) 0.0734(13) Uani 1 1 d . . . . .
H27 H -0.0652 0.4578 0.0201 0.088 Uiso 1 1 calc R . . . .
C28 C 0.00662(17) 0.3938(3) 0.1109(2) 0.0540(9) Uani 1 1 d . . . . .
H28 H 0.0265 0.4507 0.1355 0.065 Uiso 1 1 calc R . . . .
C29 C 0.15377(17) 0.1920(3) 0.4422(2) 0.0486(8) Uani 1 1 d . . . . .
H29A H 0.1957 0.2145 0.4788 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.1575 0.1235 0.4336 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.1117 0.2056 0.4700 0.073 Uiso 1 1 calc GR . . . .
C30 C 0.01369(17) 0.2004(3) 0.3158(2) 0.0550(9) Uani 1 1 d . . . . .
H30A H 0.0089 0.2070 0.3770 0.083 Uiso 1 1 calc GR . . . .
H30B H 0.0144 0.1330 0.3008 0.083 Uiso 1 1 calc GR . . . .
H30C H -0.0262 0.2313 0.2817 0.083 Uiso 1 1 calc GR . . . .
C31 C 0.48488(17) 0.2349(3) 0.5003(2) 0.0501(8) Uani 1 1 d . . . . .
H31 H 0.4932 0.2387 0.5611 0.060 Uiso 1 1 calc R . . . .
C32 C 0.54239(17) 0.2425(3) 0.4542(3) 0.0615(10) Uani 1 1 d . . . . .
H32 H 0.5886 0.2506 0.4829 0.074 Uiso 1 1 calc R . . . .
C33 C 0.53046(18) 0.2377(3) 0.3645(3) 0.0630(10) Uani 1 1 d . . . . .
H33 H 0.5685 0.2433 0.3312 0.076 Uiso 1 1 calc R . . . .
C34 C 0.46125(17) 0.2246(3) 0.3245(2) 0.0500(8) Uani 1 1 d . . . . .
H34 H 0.4520 0.2209 0.2637 0.060 Uiso 1 1 calc R . . . .
C35 C 0.40589(14) 0.2168(2) 0.37529(19) 0.0328(6) Uani 1 1 d . . . . .
C36 C 0.32839(13) 0.2024(2) 0.33485(17) 0.0300(6) Uani 1 1 d . . . . .
H36 H 0.3274 0.2054 0.2710 0.036 Uiso 1 1 calc R . . . .
C37 C 0.28262(14) 0.2896(2) 0.36353(18) 0.0324(6) Uani 1 1 d . . . . .
H37 H 0.2808 0.2845 0.4268 0.039 Uiso 1 1 calc R . . . .
C38 C 0.32226(15) 0.3821(2) 0.3465(2) 0.0423(7) Uani 1 1 d . . . . .
C39 C 0.3488(2) 0.4418(3) 0.4150(3) 0.0668(11) Uani 1 1 d . . . . .
H39 H 0.3391 0.4297 0.4718 0.080 Uiso 1 1 calc R . . . .
C40 C 0.3907(3) 0.5205(3) 0.3961(5) 0.1016(19) Uani 1 1 d . . . . .
H40 H 0.4087 0.5629 0.4405 0.122 Uiso 1 1 calc R . . . .
C41 C 0.4049(3) 0.5352(3) 0.3129(5) 0.102(2) Uani 1 1 d . . . . .
H41 H 0.4346 0.5857 0.2996 0.123 Uiso 1 1 calc R . . . .
C42 C 0.3747(2) 0.4740(3) 0.2490(4) 0.0779(14) Uani 1 1 d . . . . .
H42 H 0.3825 0.4865 0.1915 0.093 Uiso 1 1 calc R . . . .
Mn1 Mn 0.35103(2) -0.03268(3) 0.33205(3) 0.03164(12) Uani 1 1 d . . . . .
Mn2 Mn 0.12087(2) 0.39336(3) 0.32752(3) 0.03422(12) Uani 1 1 d . . . . .
N1 N 0.41724(12) 0.22234(18) 0.46274(15) 0.0378(5) Uani 1 1 d . . . . .
N2 N 0.33471(14) 0.3975(2) 0.2640(2) 0.0536(7) Uani 1 1 d . . . . .
O1 O 0.38444(18) 0.0022(3) 0.15283(18) 0.0859(10) Uani 1 1 d . . . . .
O2 O 0.50291(12) -0.0032(2) 0.40065(19) 0.0698(8) Uani 1 1 d . . . . .
O3 O 0.38249(16) -0.23888(19) 0.31660(19) 0.0701(8) Uani 1 1 d . . . . .
O4 O -0.02532(15) 0.4614(3) 0.3409(3) 0.1043(13) Uani 1 1 d . . . . .
O5 O 0.1620(3) 0.4402(3) 0.5112(2) 0.1395(19) Uani 1 1 d . . . . .
O6 O 0.1667(3) 0.5853(3) 0.2763(3) 0.1324(17) Uani 1 1 d . . . . .
P1 P 0.32329(4) 0.04602(5) 0.46080(4) 0.02996(15) Uani 1 1 d . . . . .
P2 P 0.18008(4) 0.33379(6) 0.21049(5) 0.03527(17) Uani 1 1 d . . . . .
O7 O 0.3321(2) 0.2495(2) 0.6098(2) 0.0880(10) Uani 1 1 d . . . . .
H7A H 0.3341 0.2016 0.6447 0.132 Uiso 1 1 d G . . . .
H7B H 0.3584 0.2384 0.5697 0.132 Uiso 1 1 d G . . . .
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'
N N 0.0311 0.0180 '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 179.4(3) . . ?
O2 C2 Mn1 178.1(3) . . ?
O3 C3 Mn1 178.6(3) . . ?
O4 C4 Mn2 179.5(5) . . ?
O5 C5 Mn2 179.5(6) . . ?
O6 C6 Mn2 179.1(4) . . ?
C8 C7 C36 124.5(2) . . ?
C8 C7 Mn1 70.69(15) . . ?
C8 C7 P1 112.0(2) . . ?
C36 C7 Mn1 124.53(17) . . ?
C36 C7 P1 123.50(19) . . ?
P1 C7 Mn1 72.95(9) . . ?
C7 C8 C17 125.2(3) . . ?
C7 C8 Mn1 70.99(14) . . ?
C9 C8 C7 112.9(2) . . ?
C9 C8 C17 121.9(3) . . ?
C9 C8 Mn1 72.14(15) . . ?
C17 C8 Mn1 126.55(19) . . ?
C8 C9 C18 122.7(2) . . ?
C8 C9 Mn1 69.84(14) . . ?
C10 C9 C8 112.4(2) . . ?
C10 C9 C18 124.5(3) . . ?
C10 C9 Mn1 71.62(14) . . ?
C18 C9 Mn1 132.7(2) . . ?
C9 C10 C11 127.0(2) . . ?
C9 C10 Mn1 70.81(15) . . ?
C9 C10 P1 112.8(2) . . ?
C11 C10 Mn1 126.75(19) . . ?
C11 C10 P1 120.2(2) . . ?
P1 C10 Mn1 72.17(9) . . ?
C12 C11 C10 123.4(3) . . ?
C12 C11 C16 117.5(3) . . ?
C16 C11 C10 119.1(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(4) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
C8 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
C8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C37 123.4(2) . . ?
C20 C19 Mn2 70.30(16) . . ?
C20 C19 P2 112.7(2) . . ?
C37 C19 Mn2 127.8(2) . . ?
C37 C19 P2 123.8(2) . . ?
P2 C19 Mn2 72.85(10) . . ?
C19 C20 C29 125.4(3) . . ?
C19 C20 Mn2 71.54(16) . . ?
C21 C20 C19 112.4(2) . . ?
C21 C20 C29 122.2(3) . . ?
C21 C20 Mn2 71.22(17) . . ?
C29 C20 Mn2 127.1(2) . . ?
C20 C21 C22 112.5(2) . . ?
C20 C21 C30 124.0(3) . . ?
C20 C21 Mn2 70.63(17) . . ?
C22 C21 C30 123.4(3) . . ?
C22 C21 Mn2 71.42(17) . . ?
C30 C21 Mn2 128.7(2) . . ?
C21 C22 C23 123.9(3) . . ?
C21 C22 Mn2 70.53(17) . . ?
C21 C22 P2 112.8(2) . . ?
C23 C22 Mn2 129.5(2) . . ?
C23 C22 P2 123.0(2) . . ?
P2 C22 Mn2 72.85(10) . . ?
C24 C23 C22 118.6(3) . . ?
C28 C23 C22 122.8(3) . . ?
C28 C23 C24 118.6(3) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 120.1(4) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31 118.3 . . ?
N1 C31 H31 118.3 . . ?
N1 C31 C32 123.5(3) . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.6(3) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 118.9(3) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 121.8(3) . . ?
N1 C35 C34 121.9(3) . . ?
N1 C35 C36 116.4(2) . . ?
C7 C36 C35 111.6(2) . . ?
C7 C36 H36 107.6 . . ?
C7 C36 C37 114.0(2) . . ?
C35 C36 H36 107.6 . . ?
C35 C36 C37 108.1(2) . . ?
C37 C36 H36 107.6 . . ?
C19 C37 C36 111.9(2) . . ?
C19 C37 H37 108.1 . . ?
C36 C37 H37 108.1 . . ?
C38 C37 C19 113.0(2) . . ?
C38 C37 C36 107.5(2) . . ?
C38 C37 H37 108.1 . . ?
C39 C38 C37 120.6(3) . . ?
N2 C38 C37 116.5(3) . . ?
N2 C38 C39 122.7(3) . . ?
C38 C39 H39 121.1 . . ?
C38 C39 C40 117.9(5) . . ?
C40 C39 H39 121.1 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.8 . . ?
C40 C41 C42 118.3(4) . . ?
C42 C41 H41 120.8 . . ?
C41 C42 H42 118.0 . . ?
N2 C42 C41 124.0(5) . . ?
N2 C42 H42 118.0 . . ?
C1 Mn1 C2 90.98(15) . . ?
C1 Mn1 C7 99.87(13) . . ?
C1 Mn1 C8 88.42(13) . . ?
C1 Mn1 C9 111.44(13) . . ?
C1 Mn1 C10 149.01(13) . . ?
C1 Mn1 P1 143.13(12) . . ?
C2 Mn1 C7 103.43(13) . . ?
C2 Mn1 C8 140.54(14) . . ?
C2 Mn1 C9 156.09(12) . . ?
C2 Mn1 C10 119.63(12) . . ?
C2 Mn1 P1 85.80(10) . . ?
C3 Mn1 C1 90.97(15) . . ?
C3 Mn1 C2 89.25(15) . . ?
C3 Mn1 C7 163.06(12) . . ?
C3 Mn1 C8 130.20(13) . . ?
C3 Mn1 C9 98.22(13) . . ?
C3 Mn1 C10 93.94(12) . . ?
C3 Mn1 P1 125.63(10) . . ?
C7 Mn1 C9 65.75(10) . . ?
C7 Mn1 C10 70.12(10) . . ?
C7 Mn1 P1 46.03(7) . . ?
C8 Mn1 C7 38.32(10) . . ?
C8 Mn1 C9 38.02(10) . . ?
C8 Mn1 C10 65.29(10) . . ?
C8 Mn1 P1 71.86(7) . . ?
C9 Mn1 C10 37.57(10) . . ?
C9 Mn1 P1 71.35(7) . . ?
C10 Mn1 P1 45.47(7) . . ?
C4 Mn2 C19 156.71(15) . . ?
C4 Mn2 C20 119.76(16) . . ?
C4 Mn2 C21 91.60(15) . . ?
C4 Mn2 C22 95.38(14) . . ?
C4 Mn2 P2 133.75(12) . . ?
C5 Mn2 C4 90.16(18) . . ?
C5 Mn2 C6 90.5(2) . . ?
C5 Mn2 C19 96.12(15) . . ?
C5 Mn2 C20 90.21(16) . . ?
C5 Mn2 C21 117.41(18) . . ?
C5 Mn2 C22 154.78(17) . . ?
C5 Mn2 P2 135.98(14) . . ?
C6 Mn2 C4 92.3(2) . . ?
C6 Mn2 C19 110.02(15) . . ?
C6 Mn2 C20 147.97(16) . . ?
C6 Mn2 C21 151.83(17) . . ?
C6 Mn2 C22 113.79(17) . . ?
C6 Mn2 P2 85.66(13) . . ?
C19 Mn2 C22 69.96(10) . . ?
C19 Mn2 P2 45.74(7) . . ?
C20 Mn2 C19 38.16(10) . . ?
C20 Mn2 C21 38.15(11) . . ?
C20 Mn2 C22 65.71(11) . . ?
C20 Mn2 P2 71.93(8) . . ?
C21 Mn2 C19 65.60(10) . . ?
C21 Mn2 C22 38.05(11) . . ?
C21 Mn2 P2 71.72(8) . . ?
C22 Mn2 P2 45.59(7) . . ?
C35 N1 C31 117.8(3) . . ?
C42 N2 C38 117.3(4) . . ?
C7 P1 Mn1 61.03(9) . . ?
C10 P1 C7 89.84(13) . . ?
C10 P1 Mn1 62.36(8) . . ?
C19 P2 Mn2 61.41(9) . . ?
C22 P2 C19 89.54(13) . . ?
C22 P2 Mn2 61.56(10) . . ?
H7A O7 H7B 109.5 . . ?
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 1.802(3) . ?
C1 O1 1.139(4) . ?
C2 Mn1 1.803(3) . ?
C2 O2 1.137(4) . ?
C3 Mn1 1.785(3) . ?
C3 O3 1.141(4) . ?
C4 Mn2 1.793(3) . ?
C4 O4 1.136(4) . ?
C5 Mn2 1.781(4) . ?
C5 O5 1.127(5) . ?
C6 Mn2 1.789(4) . ?
C6 O6 1.138(5) . ?
C7 C8 1.424(4) . ?
C7 C36 1.516(4) . ?
C7 Mn1 2.171(3) . ?
C7 P1 1.786(3) . ?
C8 C9 1.422(4) . ?
C8 C17 1.504(4) . ?
C8 Mn1 2.167(3) . ?
C9 C10 1.418(4) . ?
C9 C18 1.519(4) . ?
C9 Mn1 2.197(3) . ?
C10 C11 1.486(4) . ?
C10 Mn1 2.208(3) . ?
C10 P1 1.776(3) . ?
C11 C12 1.395(4) . ?
C11 C16 1.396(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.364(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(5) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.422(4) . ?
C19 C37 1.520(4) . ?
C19 Mn2 2.183(3) . ?
C19 P2 1.780(3) . ?
C20 C21 1.418(4) . ?
C20 C29 1.519(4) . ?
C20 Mn2 2.166(3) . ?
C21 C22 1.421(4) . ?
C21 C30 1.507(4) . ?
C21 Mn2 2.174(3) . ?
C22 C23 1.487(4) . ?
C22 Mn2 2.186(3) . ?
C22 P2 1.776(3) . ?
C23 C24 1.383(5) . ?
C23 C28 1.381(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.360(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.365(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(5) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C32 1.366(5) . ?
C31 N1 1.338(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.371(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(4) . ?
C35 C36 1.521(4) . ?
C35 N1 1.337(4) . ?
C36 H36 0.9800 . ?
C36 C37 1.575(4) . ?
C37 H37 0.9800 . ?
C37 C38 1.517(4) . ?
C38 C39 1.382(5) . ?
C38 N2 1.335(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.394(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.355(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.366(7) . ?
C42 H42 0.9300 . ?
C42 N2 1.333(5) . ?
Mn1 P1 2.3723(8) . ?
Mn2 P2 2.3752(8) . ?
O7 H7A 0.8495 . ?
O7 H7B 0.8494 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C36 H36 O7 0.98 2.57 3.533(4) 168.1 4_565
O7 H7A N2 0.85 2.29 3.117(5) 165.3 4_566
O7 H7B N1 0.85 2.10 2.949(4) 174.0 .
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
C7 C8 C9 C10 -0.5(3) . . . . ?
C7 C8 C9 C18 172.0(2) . . . . ?
C7 C8 C9 Mn1 -59.51(19) . . . . ?
C7 C36 C37 C19 -61.9(3) . . . . ?
C7 C36 C37 C38 173.5(2) . . . . ?
C8 C7 C36 C35 -144.2(2) . . . . ?
C8 C7 C36 C37 93.0(3) . . . . ?
C8 C7 P1 C10 2.1(2) . . . . ?
C8 C7 P1 Mn1 60.19(17) . . . . ?
C8 C9 C10 C11 179.9(2) . . . . ?
C8 C9 C10 Mn1 -58.03(19) . . . . ?
C8 C9 C10 P1 2.1(3) . . . . ?
C9 C10 C11 C12 37.5(4) . . . . ?
C9 C10 C11 C16 -143.6(3) . . . . ?
C9 C10 P1 C7 -2.4(2) . . . . ?
C9 C10 P1 Mn1 -59.35(17) . . . . ?
C10 C11 C12 C13 177.3(3) . . . . ?
C10 C11 C16 C15 -176.8(3) . . . . ?
C11 C10 P1 C7 179.6(2) . . . . ?
C11 C10 P1 Mn1 122.7(2) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C11 C16 C15 2.1(4) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C11 -1.3(5) . . . . ?
C16 C11 C12 C13 -1.5(4) . . . . ?
C17 C8 C9 C10 -178.5(2) . . . . ?
C17 C8 C9 C18 -6.1(4) . . . . ?
C17 C8 C9 Mn1 122.4(3) . . . . ?
C18 C9 C10 C11 7.6(4) . . . . ?
C18 C9 C10 Mn1 129.7(3) . . . . ?
C18 C9 C10 P1 -170.2(2) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C19 C20 C21 C30 175.9(3) . . . . ?
C19 C20 C21 Mn2 -59.9(2) . . . . ?
C19 C37 C38 C39 120.0(3) . . . . ?
C19 C37 C38 N2 -65.3(3) . . . . ?
C20 C19 C37 C36 93.1(3) . . . . ?
C20 C19 C37 C38 -145.3(3) . . . . ?
C20 C19 P2 C22 1.8(2) . . . . ?
C20 C19 P2 Mn2 59.24(19) . . . . ?
C20 C21 C22 C23 176.0(3) . . . . ?
C20 C21 C22 Mn2 -58.8(2) . . . . ?
C20 C21 C22 P2 2.0(3) . . . . ?
C21 C22 C23 C24 -60.6(4) . . . . ?
C21 C22 C23 C28 121.2(4) . . . . ?
C21 C22 P2 C19 -2.1(2) . . . . ?
C21 C22 P2 Mn2 -59.5(2) . . . . ?
C22 C23 C24 C25 179.3(3) . . . . ?
C22 C23 C28 C27 180.0(3) . . . . ?
C23 C22 P2 C19 -176.2(3) . . . . ?
C23 C22 P2 Mn2 126.4(3) . . . . ?
C23 C24 C25 C26 1.5(6) . . . . ?
C24 C23 C28 C27 1.8(5) . . . . ?
C24 C25 C26 C27 0.1(6) . . . . ?
C25 C26 C27 C28 -0.8(6) . . . . ?
C26 C27 C28 C23 -0.2(5) . . . . ?
C28 C23 C24 C25 -2.5(5) . . . . ?
C29 C20 C21 C22 -178.1(3) . . . . ?
C29 C20 C21 C30 -1.6(5) . . . . ?
C29 C20 C21 Mn2 122.6(3) . . . . ?
C30 C21 C22 C23 -0.5(5) . . . . ?
C30 C21 C22 Mn2 124.7(3) . . . . ?
C30 C21 C22 P2 -174.5(3) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C32 C31 N1 C35 0.1(5) . . . . ?
C32 C33 C34 C35 0.2(6) . . . . ?
C33 C34 C35 C36 179.9(3) . . . . ?
C33 C34 C35 N1 0.4(5) . . . . ?
C34 C35 C36 C7 113.4(3) . . . . ?
C34 C35 C36 C37 -120.5(3) . . . . ?
C34 C35 N1 C31 -0.6(4) . . . . ?
C35 C36 C37 C19 173.4(2) . . . . ?
C35 C36 C37 C38 48.8(3) . . . . ?
C36 C7 C8 C9 179.4(2) . . . . ?
C36 C7 C8 C17 -2.6(4) . . . . ?
C36 C7 C8 Mn1 119.2(2) . . . . ?
C36 C7 P1 C10 -178.6(2) . . . . ?
C36 C7 P1 Mn1 -120.5(2) . . . . ?
C36 C35 N1 C31 179.9(3) . . . . ?
C36 C37 C38 C39 -116.0(3) . . . . ?
C36 C37 C38 N2 58.7(3) . . . . ?
C37 C19 C20 C21 -177.3(3) . . . . ?
C37 C19 C20 C29 0.0(5) . . . . ?
C37 C19 C20 Mn2 123.0(3) . . . . ?
C37 C19 P2 C22 178.1(3) . . . . ?
C37 C19 P2 Mn2 -124.5(3) . . . . ?
C37 C38 C39 C40 173.9(4) . . . . ?
C37 C38 N2 C42 -174.5(3) . . . . ?
C38 C39 C40 C41 -1.1(7) . . . . ?
C39 C38 N2 C42 0.1(5) . . . . ?
C39 C40 C41 C42 3.0(8) . . . . ?
C40 C41 C42 N2 -3.5(7) . . . . ?
C41 C42 N2 C38 1.9(6) . . . . ?
Mn1 C7 C8 C9 60.17(19) . . . . ?
Mn1 C7 C8 C17 -121.9(3) . . . . ?
Mn1 C7 C36 C35 -55.0(3) . . . . ?
Mn1 C7 C36 C37 -177.83(17) . . . . ?
Mn1 C7 P1 C10 -58.08(10) . . . . ?
Mn1 C8 C9 C10 59.04(19) . . . . ?
Mn1 C8 C9 C18 -128.5(3) . . . . ?
Mn1 C9 C10 C11 -122.1(3) . . . . ?
Mn1 C9 C10 P1 60.13(14) . . . . ?
Mn1 C10 C11 C12 -55.2(4) . . . . ?
Mn1 C10 C11 C16 123.6(3) . . . . ?
Mn1 C10 P1 C7 56.95(9) . . . . ?
Mn2 C19 C20 C21 59.7(2) . . . . ?
Mn2 C19 C20 C29 -122.9(3) . . . . ?
Mn2 C19 C37 C36 -176.86(18) . . . . ?
Mn2 C19 C37 C38 -55.3(3) . . . . ?
Mn2 C19 P2 C22 -57.45(11) . . . . ?
Mn2 C20 C21 C22 59.3(2) . . . . ?
Mn2 C20 C21 C30 -124.2(3) . . . . ?
Mn2 C21 C22 C23 -125.2(3) . . . . ?
Mn2 C21 C22 P2 60.80(16) . . . . ?
Mn2 C22 C23 C24 -152.5(3) . . . . ?
Mn2 C22 C23 C28 29.3(4) . . . . ?
Mn2 C22 P2 C19 57.32(11) . . . . ?
N1 C31 C32 C33 0.5(6) . . . . ?
N1 C35 C36 C7 -67.1(3) . . . . ?
N1 C35 C36 C37 59.0(3) . . . . ?
N2 C38 C39 C40 -0.5(6) . . . . ?
P1 C7 C8 C9 -1.3(3) . . . . ?
P1 C7 C8 C17 176.6(2) . . . . ?
P1 C7 C8 Mn1 -61.51(14) . . . . ?
P1 C7 C36 C35 36.6(3) . . . . ?
P1 C7 C36 C37 -86.2(3) . . . . ?
P1 C10 C11 C12 -144.8(2) . . . . ?
P1 C10 C11 C16 34.0(3) . . . . ?
P2 C19 C20 C21 -1.0(3) . . . . ?
P2 C19 C20 C29 176.4(3) . . . . ?
P2 C19 C20 Mn2 -60.71(15) . . . . ?
P2 C19 C37 C36 -82.8(3) . . . . ?
P2 C19 C37 C38 38.8(3) . . . . ?
P2 C22 C23 C24 112.9(3) . . . . ?
P2 C22 C23 C28 -65.3(4) . . . . ?
