#------------------------------------------------------------------------------
#$Date: 2019-11-25 17:58:53 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241485 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/12/4131232.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_4131232
loop_
_publ_author_name
'Mukhopadhyay, Tufan K.'
'Rock, Christopher L.'
'Hong, Mannkyu'
'Ashley, Daniel C.'
'Groy, Thomas L.'
'Baik, Mu-Hyun'
'Trovitch, Ryan J.'
_publ_section_title
;
 Mechanistic Investigation of Bis(imino)pyridine Manganese Catalyzed
 Carbonyl and Carboxylate Hydrosilylation.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4901
_journal_page_last               4915
_journal_paper_doi               10.1021/jacs.7b00879
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C94 H92 F6 Mn2 N6 O2 P4, 6(C4 H8 O)'
_chemical_formula_sum            'C118 H140 F6 Mn2 N6 O8 P4'
_chemical_formula_weight         2118.11
_chemical_name_common            2Ph2PPrPDIMnOCPhCF3
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.0219(9)
_cell_angle_beta                 115.4329(8)
_cell_angle_gamma                109.4571(9)
_cell_formula_units_Z            1
_cell_length_a                   14.5008(8)
_cell_length_b                   14.7881(9)
_cell_length_c                   15.1141(9)
_cell_measurement_reflns_used    4214
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      24.6409
_cell_measurement_theta_min      2.3483
_cell_volume                     2698.6(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2014)'
_computing_data_collection       'Bruker Instrument Service v2015.5.1.3'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'XShell ver. 6.3.1 (Bruker AXS, 2004)'
_computing_publication_material  'Bruker APEX2 v2014.11-0 (Bruker-AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4'
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX Diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22407
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.66
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9794
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0529
_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)+(0.0674P)²+2.1838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                7072
_reflns_number_total             9794
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b00879_si_002.cif
_cod_data_source_block           2Ph2PPrPDIMnOCPhCF3
_cod_database_code               4131232
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.44972(4) 0.37440(3) 0.46090(3) 0.01704(13) Uani d . . . 1.0 . .
P P1 0.50176(7) 0.20732(6) 0.46988(6) 0.02114(19) Uani d . . . 1.0 . .
P P2 0.34425(8) 0.30491(6) -0.00928(6) 0.0319(2) Uani d . . . 1.0 . .
F F1 0.22840(15) 0.21392(13) 0.53839(13) 0.0327(5) Uani d . . . 1.0 . .
F F2 0.05608(15) 0.17252(14) 0.43519(14) 0.0361(5) Uani d . . . 1.0 . .
F F3 0.14949(16) 0.09586(13) 0.41165(14) 0.0331(5) Uani d . . . 1.0 . .
O O1 0.29321(16) 0.27222(14) 0.39811(15) 0.0219(5) Uani d . . . 1.0 . .
N N1 0.5473(2) 0.37535(17) 0.62810(18) 0.0206(6) Uani d . . . 1.0 . .
N N2 0.60957(19) 0.49368(17) 0.52115(18) 0.0184(5) Uani d . . . 1.0 . .
N N3 0.4815(2) 0.41306(17) 0.32983(18) 0.0203(6) Uani d . . . 1.0 . .
C C1 0.7239(3) 0.4482(2) 0.7852(2) 0.0327(8) Uani d . . . 1.0 . .
H H1A 0.7063 0.4844 0.8271 0.049 Uiso calc U . R 1.0 . .
H H1B 0.8008 0.4835 0.7992 0.049 Uiso calc U . R 1.0 . .
H H1C 0.7145 0.3827 0.8 0.049 Uiso calc U . R 1.0 . .
C C2 0.6476(2) 0.4388(2) 0.6765(2) 0.0209(7) Uani d . . . 1.0 . .
C C3 0.6884(2) 0.5071(2) 0.6196(2) 0.0207(7) Uani d . . . 1.0 . .
C C4 0.7933(3) 0.5735(2) 0.6581(2) 0.0253(7) Uani d . . . 1.0 . .
H H4 0.8465 0.5757 0.7237 0.03 Uiso calc U . R 1.0 . .
C C5 0.8265(3) 0.6440(2) 0.5977(2) 0.0244(7) Uani d . . . 1.0 . .
H H5 0.906 0.6596 0.6166 0.029 Uiso calc U . R 1.0 . .
C C6 0.7567(3) 0.5939(2) 0.4890(2) 0.0255(7) Uani d . . . 1.0 . .
H H6 0.7855 0.6088 0.4431 0.031 Uiso calc U . R 1.0 . .
C C7 0.6525(2) 0.5274(2) 0.4568(2) 0.0202(7) Uani d . . . 1.0 . .
C C8 0.5744(3) 0.4822(2) 0.3494(2) 0.0212(7) Uani d . . . 1.0 . .
C C9 0.6068(3) 0.5209(2) 0.2716(2) 0.0292(8) Uani d . . . 1.0 . .
H H9A 0.5534 0.4778 0.2058 0.044 Uiso calc U . R 1.0 . .
H H9B 0.6808 0.5228 0.2888 0.044 Uiso calc U . R 1.0 . .
H H9C 0.6072 0.5872 0.2698 0.044 Uiso calc U . R 1.0 . .
C C10 0.5015(3) 0.3029(2) 0.6775(2) 0.0251(7) Uani d . . . 1.0 . .
H H10A 0.4206 0.2856 0.6476 0.03 Uiso calc U . R 1.0 . .
H H10B 0.5349 0.3323 0.7495 0.03 Uiso calc U . R 1.0 . .
C C11 0.5233(3) 0.2098(2) 0.6672(2) 0.0256(7) Uani d . . . 1.0 . .
H H11A 0.5023 0.1685 0.711 0.031 Uiso calc U . R 1.0 . .
H H11B 0.6037 0.2285 0.6916 0.031 Uiso calc U . R 1.0 . .
C C12 0.4609(3) 0.1482(2) 0.5599(2) 0.0267(7) Uani d . . . 1.0 . .
H H12A 0.3807 0.1318 0.5347 0.032 Uiso calc U . R 1.0 . .
H H12B 0.4724 0.0858 0.5623 0.032 Uiso calc U . R 1.0 . .
C C13 0.4311(3) 0.1031(2) 0.3632(2) 0.0223(7) Uani d . . . 1.0 . .
C C14 0.4846(3) 0.0737(2) 0.3182(2) 0.0310(8) Uani d . . . 1.0 . .
H H14 0.5628 0.1043 0.3463 0.037 Uiso calc U . R 1.0 . .
C C15 0.4256(3) 0.0002(3) 0.2324(3) 0.0359(9) Uani d . . . 1.0 . .
H H15 0.4636 -0.0187 0.2021 0.043 Uiso calc U . R 1.0 . .
C C16 0.3126(3) -0.0453(2) 0.1911(3) 0.0352(9) Uani d . . . 1.0 . .
H H16 0.2724 -0.0962 0.1329 0.042 Uiso calc U . R 1.0 . .
C C17 0.2578(3) -0.0168(2) 0.2347(3) 0.0336(8) Uani d . . . 1.0 . .
H H17 0.1796 -0.048 0.2063 0.04 Uiso calc U . R 1.0 . .
C C18 0.3164(3) 0.0575(2) 0.3200(2) 0.0274(7) Uani d . . . 1.0 . .
H H18 0.2779 0.0773 0.349 0.033 Uiso calc U . R 1.0 . .
C C19 0.6470(3) 0.2238(2) 0.5215(2) 0.0243(7) Uani d . . . 1.0 . .
C C20 0.6867(3) 0.1532(3) 0.5616(2) 0.0318(8) Uani d . . . 1.0 . .
H H20 0.6374 0.0927 0.5631 0.038 Uiso calc U . R 1.0 . .
C C21 0.7983(3) 0.1708(3) 0.5993(3) 0.0396(9) Uani d . . . 1.0 . .
H H21 0.8247 0.122 0.6259 0.048 Uiso calc U . R 1.0 . .
C C22 0.8711(3) 0.2589(3) 0.5984(3) 0.0416(9) Uani d . . . 1.0 . .
H H22 0.9473 0.2707 0.624 0.05 Uiso calc U . R 1.0 . .
C C23 0.8323(3) 0.3295(3) 0.5601(3) 0.0370(9) Uani d . . . 1.0 . .
H H23 0.8824 0.3905 0.5606 0.044 Uiso calc U . R 1.0 . .
C C24 0.7208(3) 0.3125(2) 0.5209(3) 0.0301(8) Uani d . . . 1.0 . .
H H24 0.6948 0.3613 0.4936 0.036 Uiso calc U . R 1.0 . .
C C25 0.3985(3) 0.3653(2) 0.2255(2) 0.0230(7) Uani d . . . 1.0 . .
H H25A 0.4015 0.4138 0.1822 0.028 Uiso calc U . R 1.0 . .
H H25B 0.3237 0.3406 0.2205 0.028 Uiso calc U . R 1.0 . .
C C26 0.4193(3) 0.2800(2) 0.1889(2) 0.0273(7) Uani d . . . 1.0 . .
H H26A 0.4937 0.3052 0.193 0.033 Uiso calc U . R 1.0 . .
H H26B 0.4182 0.2326 0.2333 0.033 Uiso calc U . R 1.0 . .
C C27 0.3333(3) 0.2277(2) 0.0816(2) 0.0279(8) Uani d . . . 1.0 . .
H H27A 0.2585 0.2084 0.076 0.033 Uiso calc U . R 1.0 . .
H H27B 0.3428 0.1671 0.0651 0.033 Uiso calc U . R 1.0 . .
C C28 0.2287(3) 0.2257(2) -0.1277(2) 0.0269(7) Uani d . . . 1.0 . .
C C29 0.1538(3) 0.1321(2) -0.1378(3) 0.0303(8) Uani d . . . 1.0 . .
H H29 0.1629 0.1041 -0.0805 0.036 Uiso calc U . R 1.0 . .
C C30 0.0665(3) 0.0804(2) -0.2308(3) 0.0320(8) Uani d . . . 1.0 . .
H H30 0.0159 0.0172 -0.2364 0.038 Uiso calc U . R 1.0 . .
C C31 0.0518(3) 0.1184(3) -0.3149(3) 0.0326(8) Uani d . . . 1.0 . .
H H31 -0.0078 0.0818 -0.3786 0.039 Uiso calc U . R 1.0 . .
C C32 0.1253(3) 0.2114(3) -0.3057(3) 0.0353(8) Uani d . . . 1.0 . .
H H32 0.1162 0.2389 -0.3633 0.042 Uiso calc U . R 1.0 . .
C C33 0.2116(3) 0.2639(3) -0.2129(3) 0.0334(8) Uani d . . . 1.0 . .
H H33 0.2604 0.3279 -0.2074 0.04 Uiso calc U . R 1.0 . .
C C34 0.4621(3) 0.2942(3) -0.0195(3) 0.0507(12) Uani d . . . 1.0 . .
C C35 0.4676(4) 0.2066(4) -0.0425(4) 0.0839(19) Uani d . . . 1.0 . .
H H35 0.4079 0.1473 -0.054 0.101 Uiso calc U . R 1.0 . .
C C36 0.5590(5) 0.2022(6) -0.0496(5) 0.119(3) Uani d . . . 1.0 . .
H H36 0.5621 0.1405 -0.0639 0.143 Uiso calc U . R 1.0 . .
C C37 0.6452(5) 0.2882(7) -0.0356(4) 0.106(3) Uani d . . . 1.0 . .
H H37 0.7071 0.286 -0.0414 0.127 Uiso calc U . R 1.0 . .
C C38 0.6405(4) 0.3759(6) -0.0134(4) 0.092(2) Uani d . . . 1.0 . .
H H38 0.6997 0.435 -0.0033 0.111 Uiso calc U . R 1.0 . .
C C39 0.5500(4) 0.3804(4) -0.0052(3) 0.0696(16) Uani d . . . 1.0 . .
H H39 0.548 0.4423 0.0101 0.083 Uiso calc U . R 1.0 . .
C C40 0.1874(2) 0.2581(2) 0.3774(2) 0.0216(7) Uani d . . . 1.0 . .
C C41 0.1550(3) 0.1867(2) 0.4400(2) 0.0270(7) Uani d . . . 1.0 . .
C C42 0.1026(2) 0.2070(2) 0.2655(2) 0.0220(7) Uani d . . . 1.0 . .
C C43 -0.0082(3) 0.1927(2) 0.2246(2) 0.0270(7) Uani d . . . 1.0 . .
H H43 -0.0337 0.2178 0.2643 0.032 Uiso calc U . R 1.0 . .
C C44 -0.0827(3) 0.1419(3) 0.1262(3) 0.0344(8) Uani d . . . 1.0 . .
H H44 -0.1587 0.1314 0.0998 0.041 Uiso calc U . R 1.0 . .
C C45 -0.0459(3) 0.1068(2) 0.0672(2) 0.0336(8) Uani d . . . 1.0 . .
H H45 -0.0961 0.0732 -0.0003 0.04 Uiso calc U . R 1.0 . .
C C46 0.0643(3) 0.1212(2) 0.1072(2) 0.0301(8) Uani d . . . 1.0 . .
H H46 0.0901 0.0965 0.0675 0.036 Uiso calc U . R 1.0 . .
C C47 0.1383(3) 0.1720(2) 0.2061(2) 0.0265(7) Uani d . . . 1.0 . .
H H47 0.2143 0.1825 0.2325 0.032 Uiso calc U . R 1.0 . .
O O2 0.1094(2) 0.6618(2) 0.0643(2) 0.0544(8) Uani d . . . 1.0 . .
C C2A 0.1021(3) 0.6941(3) 0.1505(3) 0.0425(9) Uani d . . . 1.0 . .
H H2A1 0.1707 0.7504 0.1967 0.051 Uiso calc U . R 1.0 . .
H H2A2 0.0906 0.6405 0.1869 0.051 Uiso calc U . R 1.0 . .
C C2B 0.0049(3) 0.7237(3) 0.1111(3) 0.0414(9) Uani d . . . 1.0 . .
H H2B1 0.0253 0.7911 0.0989 0.05 Uiso calc U . R 1.0 . .
H H2B2 -0.0273 0.7192 0.1576 0.05 Uiso calc U . R 1.0 . .
C C2C -0.0742(3) 0.6477(3) 0.0133(3) 0.0488(11) Uani d . . . 1.0 . .
H H2C1 -0.1184 0.5866 0.0249 0.059 Uiso calc U . R 1.0 . .
H H2C2 -0.125 0.6735 -0.0361 0.059 Uiso calc U . R 1.0 . .
C C2D 0.0035(3) 0.6305(3) -0.0215(3) 0.0444(10) Uani d . . . 1.0 . .
H H2D1 -0.023 0.5601 -0.0505 0.053 Uiso calc U . R 1.0 . .
H H2D2 0.0075 0.6686 -0.0732 0.053 Uiso calc U . R 1.0 . .
O O4 0.6479(4) 0.0095(4) 0.2025(4) 0.1245(18) Uani d . . . 1.0 . .
C C4A 0.7227(6) -0.0265(7) 0.2760(6) 0.161(4) Uani d . . . 1.0 . .
H H4A1 0.6819 -0.0964 0.2724 0.193 Uiso calc U . R 1.0 . .
H H4A2 0.7825 -0.023 0.2592 0.193 Uiso calc U . R 1.0 . .
C C4B 0.7687(7) 0.0241(6) 0.3712(5) 0.117(2) Uani d . . . 1.0 . .
H H4B1 0.8419 0.0222 0.4145 0.14 Uiso calc U . R 1.0 . .
H H4B2 0.7195 0.0013 0.4022 0.14 Uiso calc U . R 1.0 . .
C C4C 0.7783(5) 0.1301(5) 0.3454(5) 0.095(2) Uani d . . . 1.0 . .
H H4C1 0.7569 0.1654 0.3854 0.114 Uiso calc U . R 1.0 . .
H H4C2 0.8549 0.1701 0.3595 0.114 Uiso calc U . R 1.0 . .
C C4D 0.7005(5) 0.1104(6) 0.2365(5) 0.114(3) Uani d . . . 1.0 . .
H H4D1 0.6454 0.1398 0.2258 0.137 Uiso calc U . R 1.0 . .
H H4D2 0.7416 0.1393 0.1997 0.137 Uiso calc U . R 1.0 . .
O O3 0.871(7) 0.536(2) 0.324(3) 0.0686(17) Uani d . P D 0.568(8) A -1
C C3A 0.876(2) 0.5310(13) 0.234(3) 0.062(4) Uani d . P D 0.568(8) A -1
H H3AA 0.9368 0.5898 0.2376 0.074 Uiso calc U P R 0.568(8) A -1
H H3AB 0.8055 0.528 0.1779 0.074 Uiso calc U P R 0.568(8) A -1
C C3B 0.8956(10) 0.4398(11) 0.2157(9) 0.074(3) Uani d . P D 0.568(8) A -1
H H3BA 0.9757 0.4527 0.2492 0.089 Uiso calc U P R 0.568(8) A -1
H H3BB 0.8641 0.4139 0.1432 0.089 Uiso calc U P R 0.568(8) A -1
C C3C 0.8359(12) 0.3698(8) 0.2618(10) 0.101(3) Uani d . P D 0.568(8) A -1
H H3CA 0.7567 0.3333 0.2138 0.122 Uiso calc U P R 0.568(8) A -1
H H3CB 0.8711 0.3229 0.2882 0.122 Uiso calc U P R 0.568(8) A -1
C C3D 0.851(3) 0.4421(19) 0.3449(18) 0.119(6) Uani d . P D 0.568(8) A -1
H H3DA 0.7843 0.4196 0.3541 0.143 Uiso calc U P R 0.568(8) A -1
H H3DB 0.9147 0.4447 0.4082 0.143 Uiso calc U P R 0.568(8) A -1
O O3' 0.874(9) 0.543(3) 0.331(4) 0.0686(17) Uani d . P D 0.432(8) A -2
C C3A' 0.861(3) 0.506(2) 0.239(3) 0.062(4) Uani d . P D 0.432(8) A -2
H H3AC 0.8963 0.5599 0.2118 0.074 Uiso calc U P R 0.432(8) A -2
H H3AD 0.7819 0.4725 0.1895 0.074 Uiso calc U P R 0.432(8) A -2
C C3B' 0.9185(14) 0.4352(17) 0.2598(10) 0.074(3) Uani d . P D 0.432(8) A -2
H H3BC 0.9933 0.4649 0.2652 0.089 Uiso calc U P R 0.432(8) A -2
H H3BD 0.8748 0.3744 0.2071 0.089 Uiso calc U P R 0.432(8) A -2
C C3C' 0.9246(15) 0.4150(11) 0.3590(12) 0.101(3) Uani d . P D 0.432(8) A -2
H H3CC 0.89 0.3437 0.3539 0.122 Uiso calc U P R 0.432(8) A -2
H H3CD 1.0027 0.4394 0.4117 0.122 Uiso calc U P R 0.432(8) A -2
C C3D' 0.863(4) 0.467(3) 0.384(3) 0.119(6) Uani d . P D 0.432(8) A -2
H H3DC 0.7849 0.4243 0.3604 0.143 Uiso calc U P R 0.432(8) A -2
H H3DD 0.8987 0.4936 0.4573 0.143 Uiso calc U P R 0.432(8) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Mn1 N2 . . 174.27(9)
O1 Mn1 N3 . . 105.08(9)
N2 Mn1 N3 . . 72.71(9)
O1 Mn1 N1 . . 111.83(9)
N2 Mn1 N1 . . 71.99(9)
N3 Mn1 N1 . . 139.32(9)
O1 Mn1 N2 . 2_666 92.54(8)
N2 Mn1 N2 . 2_666 82.54(9)
N3 Mn1 N2 . 2_666 96.34(9)
N1 Mn1 N2 . 2_666 98.48(8)
O1 Mn1 P1 . . 82.23(6)
N2 Mn1 P1 . . 103.17(7)
N3 Mn1 P1 . . 95.93(7)
N1 Mn1 P1 . . 73.30(6)
N2 Mn1 P1 2_666 . 167.55(6)
C19 P1 C13 . . 103.26(14)
C19 P1 C12 . . 102.99(15)
C13 P1 C12 . . 100.69(14)
C19 P1 Mn1 . . 118.66(10)
C13 P1 Mn1 . . 123.00(10)
C12 P1 Mn1 . . 105.08(11)
C28 P2 C34 . . 100.93(15)
C28 P2 C27 . . 102.01(15)
C34 P2 C27 . . 101.56(19)
C40 O1 Mn1 . . 143.11(18)
C2 N1 C10 . . 120.3(3)
C2 N1 Mn1 . . 117.4(2)
C10 N1 Mn1 . . 122.21(19)
C3 N2 C7 . . 114.7(2)
C3 N2 Mn1 . . 120.09(19)
C7 N2 Mn1 . . 119.03(19)
C3 N2 Mn1 . 2_666 99.69(17)
C7 N2 Mn1 . 2_666 97.81(17)
Mn1 N2 Mn1 . 2_666 97.46(9)
C8 N3 C25 . . 120.2(3)
C8 N3 Mn1 . . 117.6(2)
C25 N3 Mn1 . . 122.13(19)
C2 C1 H1A . . 109.5
C2 C1 H1B . . 109.5
H1A C1 H1B . . 109.5
C2 C1 H1C . . 109.5
H1A C1 H1C . . 109.5
H1B C1 H1C . . 109.5
N1 C2 C3 . . 116.7(3)
N1 C2 C1 . . 124.5(3)
C3 C2 C1 . . 118.9(3)
C4 C3 N2 . . 122.7(3)
C4 C3 C2 . . 123.6(3)
N2 C3 C2 . . 113.7(2)
C3 C4 C5 . . 120.4(3)
C3 C4 H4 . . 119.8
C5 C4 H4 . . 119.8
C6 C5 C4 . . 107.7(2)
C6 C5 C40 . 2_666 113.2(3)
C4 C5 C40 . 2_666 109.2(3)
C6 C5 H5 . . 108.9
C4 C5 H5 . . 108.9
C40 C5 H5 2_666 . 108.9
C7 C6 C5 . . 119.7(3)
C7 C6 H6 . . 120.2
C5 C6 H6 . . 120.2
C6 C7 N2 . . 123.2(3)
C6 C7 C8 . . 123.0(3)
N2 C7 C8 . . 113.8(3)
N3 C8 C7 . . 116.5(3)
N3 C8 C9 . . 124.8(3)
C7 C8 C9 . . 118.7(3)
C8 C9 H9A . . 109.5
C8 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
C8 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
N1 C10 C11 . . 112.0(3)
N1 C10 H10A . . 109.2
C11 C10 H10A . . 109.2
N1 C10 H10B . . 109.2
C11 C10 H10B . . 109.2
H10A C10 H10B . . 107.9
C10 C11 C12 . . 114.5(3)
C10 C11 H11A . . 108.6
C12 C11 H11A . . 108.6
C10 C11 H11B . . 108.6
C12 C11 H11B . . 108.6
H11A C11 H11B . . 107.6
C11 C12 P1 . . 115.2(2)
C11 C12 H12A . . 108.5
P1 C12 H12A . . 108.5
C11 C12 H12B . . 108.5
P1 C12 H12B . . 108.5
H12A C12 H12B . . 107.5
C14 C13 C18 . . 118.3(3)
C14 C13 P1 . . 123.4(2)
C18 C13 P1 . . 118.0(2)
C13 C14 C15 . . 120.9(3)
C13 C14 H14 . . 119.5
C15 C14 H14 . . 119.5
C16 C15 C14 . . 120.3(3)
C16 C15 H15 . . 119.9
C14 C15 H15 . . 119.9
C15 C16 C17 . . 119.6(3)
C15 C16 H16 . . 120.2
C17 C16 H16 . . 120.2
C16 C17 C18 . . 120.3(3)
C16 C17 H17 . . 119.9
C18 C17 H17 . . 119.9
C17 C18 C13 . . 120.6(3)
C17 C18 H18 . . 119.7
C13 C18 H18 . . 119.7
C20 C19 C24 . . 119.1(3)
C20 C19 P1 . . 123.5(3)
C24 C19 P1 . . 117.4(2)
C21 C20 C19 . . 120.2(3)
C21 C20 H20 . . 119.9
C19 C20 H20 . . 119.9
C22 C21 C20 . . 120.4(3)
C22 C21 H21 . . 119.8
C20 C21 H21 . . 119.8
C23 C22 C21 . . 119.5(3)
C23 C22 H22 . . 120.3
C21 C22 H22 . . 120.3
C22 C23 C24 . . 120.8(3)
C22 C23 H23 . . 119.6
C24 C23 H23 . . 119.6
C23 C24 C19 . . 120.0(3)
C23 C24 H24 . . 120.0
C19 C24 H24 . . 120.0
N3 C25 C26 . . 110.9(3)
N3 C25 H25A . . 109.5
C26 C25 H25A . . 109.5
N3 C25 H25B . . 109.5
C26 C25 H25B . . 109.5
H25A C25 H25B . . 108.0
C27 C26 C25 . . 112.2(3)
C27 C26 H26A . . 109.2
C25 C26 H26A . . 109.2
C27 C26 H26B . . 109.2
C25 C26 H26B . . 109.2
H26A C26 H26B . . 107.9
C26 C27 P2 . . 112.3(2)
C26 C27 H27A . . 109.2
P2 C27 H27A . . 109.2
C26 C27 H27B . . 109.2
P2 C27 H27B . . 109.2
H27A C27 H27B . . 107.9
C33 C28 C29 . . 117.8(3)
C33 C28 P2 . . 116.8(3)
C29 C28 P2 . . 125.3(3)
C30 C29 C28 . . 120.3(3)
C30 C29 H29 . . 119.8
C28 C29 H29 . . 119.8
C31 C30 C29 . . 121.3(3)
C31 C30 H30 . . 119.4
C29 C30 H30 . . 119.4
C30 C31 C32 . . 118.9(3)
C30 C31 H31 . . 120.5
C32 C31 H31 . . 120.5
C33 C32 C31 . . 120.0(3)
C33 C32 H32 . . 120.0
C31 C32 H32 . . 120.0
C32 C33 C28 . . 121.7(3)
C32 C33 H33 . . 119.2
C28 C33 H33 . . 119.2
C35 C34 C39 . . 118.0(5)
C35 C34 P2 . . 123.6(3)
C39 C34 P2 . . 118.4(4)
C34 C35 C36 . . 121.5(6)
C34 C35 H35 . . 119.3
C36 C35 H35 . . 119.3
C37 C36 C35 . . 119.7(7)
C37 C36 H36 . . 120.2
C35 C36 H36 . . 120.2
C38 C37 C36 . . 119.4(6)
C38 C37 H37 . . 120.3
C36 C37 H37 . . 120.3
C37 C38 C39 . . 120.9(6)
C37 C38 H38 . . 119.5
C39 C38 H38 . . 119.5
C38 C39 C34 . . 120.4(6)
C38 C39 H39 . . 119.8
C34 C39 H39 . . 119.8
O1 C40 C41 . . 107.5(3)
O1 C40 C42 . . 112.1(2)
C41 C40 C42 . . 105.9(2)
O1 C40 C5 . 2_666 113.3(2)
C41 C40 C5 . 2_666 109.2(2)
C42 C40 C5 . 2_666 108.7(2)
F2 C41 F1 . . 105.7(2)
F2 C41 F3 . . 105.6(2)
F1 C41 F3 . . 104.3(3)
F2 C41 C40 . . 114.6(3)
F1 C41 C40 . . 113.6(2)
F3 C41 C40 . . 112.1(3)
C47 C42 C43 . . 118.5(3)
C47 C42 C40 . . 118.9(3)
C43 C42 C40 . . 122.5(3)
C42 C43 C44 . . 121.0(3)
C42 C43 H43 . . 119.5
C44 C43 H43 . . 119.5
C45 C44 C43 . . 120.0(3)
C45 C44 H44 . . 120.0
C43 C44 H44 . . 120.0
C46 C45 C44 . . 119.3(3)
C46 C45 H45 . . 120.4
C44 C45 H45 . . 120.4
C45 C46 C47 . . 120.3(3)
C45 C46 H46 . . 119.9
C47 C46 H46 . . 119.9
C42 C47 C46 . . 120.9(3)
C42 C47 H47 . . 119.5
C46 C47 H47 . . 119.5
C2D O2 C2A . . 109.4(3)
O2 C2A C2B . . 105.5(3)
O2 C2A H2A1 . . 110.6
C2B C2A H2A1 . . 110.6
O2 C2A H2A2 . . 110.6
C2B C2A H2A2 . . 110.6
H2A1 C2A H2A2 . . 108.8
C2A C2B C2C . . 101.5(3)
C2A C2B H2B1 . . 111.5
C2C C2B H2B1 . . 111.5
C2A C2B H2B2 . . 111.5
C2C C2B H2B2 . . 111.5
H2B1 C2B H2B2 . . 109.3
C2D C2C C2B . . 102.9(3)
C2D C2C H2C1 . . 111.2
C2B C2C H2C1 . . 111.2
C2D C2C H2C2 . . 111.2
C2B C2C H2C2 . . 111.2
H2C1 C2C H2C2 . . 109.1
O2 C2D C2C . . 106.9(3)
O2 C2D H2D1 . . 110.3
C2C C2D H2D1 . . 110.3
O2 C2D H2D2 . . 110.3
C2C C2D H2D2 . . 110.3
H2D1 C2D H2D2 . . 108.6
C4D O4 C4A . . 103.1(6)
C4B C4A O4 . . 113.4(7)
C4B C4A H4A1 . . 108.9
O4 C4A H4A1 . . 108.9
C4B C4A H4A2 . . 108.9
O4 C4A H4A2 . . 108.9
H4A1 C4A H4A2 . . 107.7
C4A C4B C4C . . 97.4(7)
C4A C4B H4B1 . . 112.3
C4C C4B H4B1 . . 112.3
C4A C4B H4B2 . . 112.3
C4C C4B H4B2 . . 112.3
H4B1 C4B H4B2 . . 109.9
C4D C4C C4B . . 105.2(6)
C4D C4C H4C1 . . 110.7
C4B C4C H4C1 . . 110.7
C4D C4C H4C2 . . 110.7
C4B C4C H4C2 . . 110.7
H4C1 C4C H4C2 . . 108.8
O4 C4D C4C . . 107.7(7)
O4 C4D H4D1 . . 110.2
C4C C4D H4D1 . . 110.2
O4 C4D H4D2 . . 110.2
C4C C4D H4D2 . . 110.2
H4D1 C4D H4D2 . . 108.5
C3A O3 C3D . . 106.(2)
O3 C3A C3B . . 108.(3)
O3 C3A H3AA . . 110.1
C3B C3A H3AA . . 110.1
O3 C3A H3AB . . 110.1
C3B C3A H3AB . . 110.1
H3AA C3A H3AB . . 108.4
C3A C3B C3C . . 102.8(12)
C3A C3B H3BA . . 111.2
C3C C3B H3BA . . 111.2
C3A C3B H3BB . . 111.2
C3C C3B H3BB . . 111.2
H3BA C3B H3BB . . 109.1
C3D C3C C3B . . 99.6(13)
C3D C3C H3CA . . 111.9
C3B C3C H3CA . . 111.9
C3D C3C H3CB . . 111.9
C3B C3C H3CB . . 111.9
H3CA C3C H3CB . . 109.6
O3 C3D C3C . . 111.7(18)
O3 C3D H3DA . . 109.3
C3C C3D H3DA . . 109.3
O3 C3D H3DB . . 109.3
C3C C3D H3DB . . 109.3
H3DA C3D H3DB . . 107.9
C3A' O3' C3D' . . 109.(3)
O3' C3A' C3B' . . 105.(5)
O3' C3A' H3AC . . 110.8
C3B' C3A' H3AC . . 110.8
O3' C3A' H3AD . . 110.8
C3B' C3A' H3AD . . 110.8
H3AC C3A' H3AD . . 108.9
C3A' C3B' C3C' . . 102.(2)
C3A' C3B' H3BC . . 111.3
C3C' C3B' H3BC . . 111.3
C3A' C3B' H3BD . . 111.3
C3C' C3B' H3BD . . 111.3
H3BC C3B' H3BD . . 109.2
C3D' C3C' C3B' . . 107.3(18)
C3D' C3C' H3CC . . 110.3
C3B' C3C' H3CC . . 110.3
C3D' C3C' H3CD . . 110.3
C3B' C3C' H3CD . . 110.3
H3CC C3C' H3CD . . 108.5
O3' C3D' C3C' . . 101.(5)
O3' C3D' H3DC . . 111.6
C3C' C3D' H3DC . . 111.6
O3' C3D' H3DD . . 111.6
C3C' C3D' H3DD . . 111.6
H3DC C3D' H3DD . . 109.4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 O1 . 2.025(2)
Mn1 N2 . 2.159(2)
Mn1 N3 . 2.270(3)
Mn1 N1 . 2.303(2)
Mn1 N2 2_666 2.429(2)
Mn1 P1 . 2.8055(9)
P1 C19 . 1.827(3)
P1 C13 . 1.838(3)
P1 C12 . 1.844(3)
P2 C28 . 1.830(3)
P2 C34 . 1.836(4)
P2 C27 . 1.843(3)
F1 C41 . 1.349(4)
F2 C41 . 1.348(4)
F3 C41 . 1.361(4)
O1 C40 . 1.365(4)
N1 C2 . 1.288(4)
N1 C10 . 1.468(4)
N2 C3 . 1.388(4)
N2 C7 . 1.389(4)
N2 Mn1 2_666 2.429(2)
N3 C8 . 1.291(4)
N3 C25 . 1.470(4)
C1 C2 . 1.505(4)
C1 H1A . 0.98
C1 H1B . 0.98
C1 H1C . 0.98
C2 C3 . 1.486(4)
C3 C4 . 1.350(4)
C4 C5 . 1.504(5)
C4 H4 . 0.95
C5 C6 . 1.503(4)
C5 C40 2_666 1.581(4)
C5 H5 . 1.0
C6 C7 . 1.353(4)
C6 H6 . 0.95
C7 C8 . 1.485(4)
C8 C9 . 1.507(4)
C9 H9A . 0.98
C9 H9B . 0.98
C9 H9C . 0.98
C10 C11 . 1.530(4)
C10 H10A . 0.99
C10 H10B . 0.99
C11 C12 . 1.537(4)
C11 H11A . 0.99
C11 H11B . 0.99
C12 H12A . 0.99
C12 H12B . 0.99
C13 C14 . 1.383(5)
C13 C18 . 1.391(4)
C14 C15 . 1.386(5)
C14 H14 . 0.95
C15 C16 . 1.374(5)
C15 H15 . 0.95
C16 C17 . 1.376(5)
C16 H16 . 0.95
C17 C18 . 1.388(4)
C17 H17 . 0.95
C18 H18 . 0.95
C19 C20 . 1.391(4)
C19 C24 . 1.393(5)
C20 C21 . 1.387(5)
C20 H20 . 0.95
C21 C22 . 1.382(5)
C21 H21 . 0.95
C22 C23 . 1.376(5)
C22 H22 . 0.95
C23 C24 . 1.387(5)
C23 H23 . 0.95
C24 H24 . 0.95
C25 C26 . 1.528(4)
C25 H25A . 0.99
C25 H25B . 0.99
C26 C27 . 1.521(4)
C26 H26A . 0.99
C26 H26B . 0.99
C27 H27A . 0.99
C27 H27B . 0.99
C28 C33 . 1.382(5)
C28 C29 . 1.399(4)
C29 C30 . 1.384(5)
C29 H29 . 0.95
C30 C31 . 1.370(5)
C30 H30 . 0.95
C31 C32 . 1.389(5)
C31 H31 . 0.95
C32 C33 . 1.380(5)
C32 H32 . 0.95
C33 H33 . 0.95
C34 C35 . 1.367(7)
C34 C39 . 1.400(6)
C35 C36 . 1.397(7)
C35 H35 . 0.95
C36 C37 . 1.386(10)
C36 H36 . 0.95
C37 C38 . 1.359(9)
C37 H37 . 0.95
C38 C39 . 1.391(8)
C38 H38 . 0.95
C39 H39 . 0.95
C40 C41 . 1.534(5)
C40 C42 . 1.565(4)
C40 C5 2_666 1.581(4)
C42 C47 . 1.373(4)
C42 C43 . 1.385(4)
C43 C44 . 1.394(4)
C43 H43 . 0.95
C44 C45 . 1.382(5)
C44 H44 . 0.95
C45 C46 . 1.379(5)
C45 H45 . 0.95
C46 C47 . 1.398(4)
C46 H46 . 0.95
C47 H47 . 0.95
O2 C2D . 1.424(4)
O2 C2A . 1.430(4)
C2A C2B . 1.497(5)
C2A H2A1 . 0.99
C2A H2A2 . 0.99
C2B C2C . 1.527(5)
C2B H2B1 . 0.99
C2B H2B2 . 0.99
C2C C2D . 1.518(6)
C2C H2C1 . 0.99
C2C H2C2 . 0.99
C2D H2D1 . 0.99
C2D H2D2 . 0.99
O4 C4D . 1.387(8)
O4 C4A . 1.444(9)
C4A C4B . 1.358(9)
C4A H4A1 . 0.99
C4A H4A2 . 0.99
C4B C4C . 1.604(9)
C4B H4B1 . 0.99
C4B H4B2 . 0.99
C4C C4D . 1.489(9)
C4C H4C1 . 0.99
C4C H4C2 . 0.99
C4D H4D1 . 0.99
C4D H4D2 . 0.99
O3 C3A . 1.400(8)
O3 C3D . 1.401(8)
C3A C3B . 1.508(9)
C3A H3AA . 0.99
C3A H3AB . 0.99
C3B C3C . 1.510(9)
C3B H3BA . 0.99
C3B H3BB . 0.99
C3C C3D . 1.508(10)
C3C H3CA . 0.99
C3C H3CB . 0.99
C3D H3DA . 0.99
C3D H3DB . 0.99
O3' C3A' . 1.400(9)
O3' C3D' . 1.401(9)
C3A' C3B' . 1.509(9)
C3A' H3AC . 0.99
C3A' H3AD . 0.99
C3B' C3C' . 1.510(9)
C3B' H3BC . 0.99
C3B' H3BD . 0.99
C3C' C3D' . 1.506(10)
C3C' H3CC . 0.99
C3C' H3CD . 0.99
C3D' H3DC . 0.99
C3D' H3DD . 0.99
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C9 H9B O3 . 0.98 2.50 3.48(9) 175.8
C9 H9B O3' . 0.98 2.49 3.47(12) 175.0
C10 H10A F1 . 0.99 2.36 3.319(4) 162.5
C18 H18 F3 . 0.95 2.50 3.441(4) 168.9
C4C H4C2 F2 1_655 0.99 2.62 3.467(7) 143.3
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C10 N1 C2 C3 . . 177.9(3)
Mn1 N1 C2 C3 . . 2.0(3)
C10 N1 C2 C1 . . -2.5(5)
Mn1 N1 C2 C1 . . -178.5(2)
C7 N2 C3 C4 . . 20.6(4)
Mn1 N2 C3 C4 . . 172.8(2)
Mn1 N2 C3 C4 2_666 . -82.7(3)
C7 N2 C3 C2 . . -157.0(2)
Mn1 N2 C3 C2 . . -4.8(3)
Mn1 N2 C3 C2 2_666 . 99.7(2)
N1 C2 C3 C4 . . -175.9(3)
C1 C2 C3 C4 . . 4.6(5)
N1 C2 C3 N2 . . 1.7(4)
C1 C2 C3 N2 . . -177.9(3)
N2 C3 C4 C5 . . 6.3(5)
C2 C3 C4 C5 . . -176.4(3)
C3 C4 C5 C6 . . -30.9(4)
C3 C4 C5 C40 . 2_666 92.4(3)
C4 C5 C6 C7 . . 31.4(4)
C40 C5 C6 C7 2_666 . -89.4(4)
C5 C6 C7 N2 . . -7.7(5)
C5 C6 C7 C8 . . 173.6(3)
C3 N2 C7 C6 . . -19.9(4)
Mn1 N2 C7 C6 . . -172.4(2)
Mn1 N2 C7 C6 2_666 . 84.6(3)
C3 N2 C7 C8 . . 158.9(2)
Mn1 N2 C7 C8 . . 6.4(3)
Mn1 N2 C7 C8 2_666 . -96.7(2)
C25 N3 C8 C7 . . 179.0(3)
Mn1 N3 C8 C7 . . 1.7(3)
C25 N3 C8 C9 . . 0.6(5)
Mn1 N3 C8 C9 . . -176.7(2)
C6 C7 C8 N3 . . 173.6(3)
N2 C7 C8 N3 . . -5.2(4)
C6 C7 C8 C9 . . -7.9(5)
N2 C7 C8 C9 . . 173.3(3)
C2 N1 C10 C11 . . -88.8(3)
Mn1 N1 C10 C11 . . 87.0(3)
N1 C10 C11 C12 . . -67.8(3)
C10 C11 C12 P1 . . 65.6(3)
C19 P1 C12 C11 . . 62.5(3)
C13 P1 C12 C11 . . 169.0(2)
Mn1 P1 C12 C11 . . -62.3(3)
C19 P1 C13 C14 . . -19.9(3)
C12 P1 C13 C14 . . -126.1(3)
Mn1 P1 C13 C14 . . 117.9(3)
C19 P1 C13 C18 . . 166.3(2)
C12 P1 C13 C18 . . 60.1(3)
Mn1 P1 C13 C18 . . -55.9(3)
C18 C13 C14 C15 . . -0.4(5)
P1 C13 C14 C15 . . -174.2(3)
C13 C14 C15 C16 . . -0.5(5)
C14 C15 C16 C17 . . 0.8(5)
C15 C16 C17 C18 . . -0.1(5)
C16 C17 C18 C13 . . -0.8(5)
C14 C13 C18 C17 . . 1.1(5)
P1 C13 C18 C17 . . 175.2(3)
C13 P1 C19 C20 . . -62.9(3)
C12 P1 C19 C20 . . 41.5(3)
Mn1 P1 C19 C20 . . 157.0(2)
C13 P1 C19 C24 . . 117.6(3)
C12 P1 C19 C24 . . -137.9(3)
Mn1 P1 C19 C24 . . -22.4(3)
C24 C19 C20 C21 . . -0.7(5)
P1 C19 C20 C21 . . 179.9(3)
C19 C20 C21 C22 . . 0.6(5)
C20 C21 C22 C23 . . 0.3(6)
C21 C22 C23 C24 . . -1.2(6)
C22 C23 C24 C19 . . 1.1(5)
C20 C19 C24 C23 . . -0.2(5)
P1 C19 C24 C23 . . 179.3(3)
C8 N3 C25 C26 . . 86.9(3)
Mn1 N3 C25 C26 . . -95.9(3)
N3 C25 C26 C27 . . 178.8(3)
C25 C26 C27 P2 . . 68.0(3)
C28 P2 C27 C26 . . -177.5(2)
C34 P2 C27 C26 . . 78.6(3)
C34 P2 C28 C33 . . -77.2(3)
C27 P2 C28 C33 . . 178.3(3)
C34 P2 C28 C29 . . 106.1(3)
C27 P2 C28 C29 . . 1.6(3)
C33 C28 C29 C30 . . 0.6(5)
P2 C28 C29 C30 . . 177.2(3)
C28 C29 C30 C31 . . 0.7(5)
C29 C30 C31 C32 . . -1.0(5)
C30 C31 C32 C33 . . 0.1(5)
C31 C32 C33 C28 . . 1.2(6)
C29 C28 C33 C32 . . -1.5(5)
P2 C28 C33 C32 . . -178.4(3)
C28 P2 C34 C35 . . -50.8(5)
C27 P2 C34 C35 . . 54.0(4)
C28 P2 C34 C39 . . 127.6(3)
C27 P2 C34 C39 . . -127.5(3)
C39 C34 C35 C36 . . 1.4(8)
P2 C34 C35 C36 . . 179.9(5)
C34 C35 C36 C37 . . -1.7(10)
C35 C36 C37 C38 . . 1.1(10)
C36 C37 C38 C39 . . -0.4(9)
C37 C38 C39 C34 . . 0.2(8)
C35 C34 C39 C38 . . -0.7(7)
P2 C34 C39 C38 . . -179.2(3)
Mn1 O1 C40 C41 . . -114.2(3)
Mn1 O1 C40 C42 . . 129.9(3)
Mn1 O1 C40 C5 . 2_666 6.5(4)
O1 C40 C41 F2 . . 173.9(2)
C42 C40 C41 F2 . . -66.2(3)
C5 C40 C41 F2 2_666 . 50.6(3)
O1 C40 C41 F1 . . 52.2(3)
C42 C40 C41 F1 . . 172.1(3)
C5 C40 C41 F1 2_666 . -71.0(3)
O1 C40 C41 F3 . . -65.7(3)
C42 C40 C41 F3 . . 54.2(3)
C5 C40 C41 F3 2_666 . 171.0(2)
O1 C40 C42 C47 . . 7.9(4)
C41 C40 C42 C47 . . -109.0(3)
C5 C40 C42 C47 2_666 . 133.9(3)
O1 C40 C42 C43 . . -174.3(3)
C41 C40 C42 C43 . . 68.9(4)
C5 C40 C42 C43 2_666 . -48.3(4)
C47 C42 C43 C44 . . 1.6(5)
C40 C42 C43 C44 . . -176.3(3)
C42 C43 C44 C45 . . -1.4(5)
C43 C44 C45 C46 . . 1.1(5)
C44 C45 C46 C47 . . -0.9(5)
C43 C42 C47 C46 . . -1.4(5)
C40 C42 C47 C46 . . 176.5(3)
C45 C46 C47 C42 . . 1.1(5)
C2D O2 C2A C2B . . -24.4(4)
O2 C2A C2B C2C . . 36.2(4)
C2A C2B C2C C2D . . -34.0(4)
C2A O2 C2D C2C . . 1.9(4)
C2B C2C C2D O2 . . 20.6(4)
C4D O4 C4A C4B . . 39.1(9)
O4 C4A C4B C4C . . -34.8(9)
C4A C4B C4C C4D . . 18.6(7)
C4A O4 C4D C4C . . -21.8(7)
C4B C4C C4D O4 . . 2.6(7)
C3D O3 C3A C3B . . -18.(7)
O3 C3A C3B C3C . . 32.(4)
C3A C3B C3C C3D . . -31.6(17)
C3A O3 C3D C3C . . -4.(7)
C3B C3C C3D O3 . . 23.(5)
C3D' O3' C3A' C3B' . . -38.(8)
O3' C3A' C3B' C3C' . . 18.(4)
C3A' C3B' C3C' C3D' . . 5.(3)
C3A' O3' C3D' C3C' . . 40.(8)
C3B' C3C' C3D' O3' . . -26.(5)
