#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:34:07 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298039 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134130.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_7134130
loop_
_publ_author_name
'El Kadiri, Mustapha'
'Cherradi, Abdelhaq'
'Filippov, Oleg A.'
'Duhayon, Carine'
'César, Vincent'
'Shubina, Elena S.'
'Lahcini, Mohammed'
'Valyaev, Dmitry A.'
'Canac, Yves'
_publ_section_title
;
 Pushing the limits of electron donation for cis-chelating ligands
 via an alliance of phosphonium ylide and anionic abnormal NHC.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2778
_journal_page_last               2781
_journal_paper_doi               10.1039/d4cc06177b
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C48 H47 Mn N2 O2 P, C F3 O3 S'
_chemical_formula_sum            'C49 H47 F3 Mn N2 O5 P S'
_chemical_formula_weight         918.88
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-12-16T18:43:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-01-06 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.0470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.6370(2)
_cell_length_b                   8.08020(10)
_cell_length_c                   35.4557(3)
_cell_measurement_reflns_used    50982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.91
_cell_measurement_theta_min      2.90
_cell_volume                     8764.76(14)
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2021)'
_computing_data_collection
'XtaLAB Synergy, Dualflex,HyPix, (Rigaku, 2021)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            142973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_min         4.448
_exptl_absorpt_coefficient_mu    3.765
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       plate
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         17843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0840P)²+8.6851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0
_reflns_number_gt                14317
_reflns_number_total             17843
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06177b2.cif
_cod_data_source_block           complex_[3a](OTf)
_cod_depositor_comments
'Adding full bibliography for 7134129--7134130.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C48 H47 Mn N2 O2 P, C F3 O3 S'
_cod_database_code               7134130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.35392(8) 0.1417(4) 0.20226(8) 0.0315(6) Uani 1 1 d . . . . .
C1B C 0.10684(9) 0.3117(4) -0.04902(9) 0.0355(7) Uani 1 1 d . . . . .
C2A C 0.39392(9) 0.2135(4) 0.26265(8) 0.0357(7) Uani 1 1 d . . . . .
C2B C 0.14630(11) 0.3601(4) 0.01425(9) 0.0430(7) Uani 1 1 d . . . . .
C3A C 0.39790(7) -0.1243(4) 0.23871(7) 0.0246(5) Uani 1 1 d . . . . .
C3B C 0.14349(8) 0.0279(4) -0.01156(7) 0.0273(6) Uani 1 1 d . . . . .
C4A C 0.45513(8) -0.3057(4) 0.24667(7) 0.0266(5) Uani 1 1 d . . . . .
H4A H 0.48076 -0.356862 0.257486 0.032 Uiso 1 1 calc R U . . .
C4B C 0.19548(9) -0.1743(4) -0.00186(8) 0.0327(6) Uani 1 1 d . . . . .
H4B H 0.218311 -0.237543 0.010245 0.039 Uiso 1 1 calc R U . . .
C5A C 0.43300(8) -0.3517(3) 0.21463(7) 0.0242(5) Uani 1 1 d . . . . .
C5B C 0.17699(8) -0.2011(4) -0.03647(7) 0.0290(6) Uani 1 1 d . . . . .
C6A C 0.44283(8) -0.4876(4) 0.18774(7) 0.0258(5) Uani 1 1 d . . . . .
H6A1 H 0.415338 -0.543 0.178881 0.031 Uiso 1 1 calc R U . . .
H6A2 H 0.461946 -0.570992 0.200724 0.031 Uiso 1 1 calc R U . . .
C6B C 0.18754(9) -0.3300(4) -0.06467(7) 0.0305(6) Uani 1 1 d . . . . .
H6B1 H 0.160159 -0.380946 -0.075254 0.037 Uiso 1 1 calc R U . . .
H6B2 H 0.205474 -0.418052 -0.052107 0.037 Uiso 1 1 calc R U . . .
C7A C 0.46576(8) -0.4158(4) 0.15370(7) 0.0262(5) Uani 1 1 d . . . . .
H7A1 H 0.492974 -0.362094 0.163819 0.031 Uiso 1 1 calc R U . . .
H7A2 H 0.446736 -0.326607 0.14297 0.031 Uiso 1 1 calc R U . . .
C7B C 0.21265(8) -0.2532(4) -0.09671(7) 0.0301(6) Uani 1 1 d . . . . .
H7B1 H 0.239358 -0.201919 -0.084899 0.036 Uiso 1 1 calc R U . . .
H7B2 H 0.19441 -0.16183 -0.107464 0.036 Uiso 1 1 calc R U . . .
C8 C 0.60397(10) -0.3092(5) 0.24448(9) 0.0431(8) Uani 1 1 d . . . . .
C9 C 0.35103(11) -0.3683(5) -0.01372(10) 0.0471(8) Uani 1 1 d . . . . .
C11A C 0.31883(9) -0.1129(4) 0.28041(9) 0.0388(7) Uani 1 1 d . . . . .
H11A H 0.327312 -0.224169 0.285392 0.047 Uiso 1 1 calc R U . . .
C11B C 0.05929(11) 0.0641(5) 0.02336(9) 0.0442(8) Uani 1 1 d . . . . .
H11B H 0.062876 -0.051591 0.027145 0.053 Uiso 1 1 calc R U . . .
C12A C 0.29245(9) -0.0576(4) 0.24856(9) 0.0357(7) Uani 1 1 d . . . . .
H12A H 0.280068 -0.124619 0.228731 0.043 Uiso 1 1 calc R U . . .
C12B C 0.03834(9) 0.1386(5) -0.00884(10) 0.0421(7) Uani 1 1 d . . . . .
H12B H 0.025847 0.083046 -0.030431 0.051 Uiso 1 1 calc R U . . .
C13A C 0.28821(8) 0.1167(4) 0.25210(8) 0.0339(6) Uani 1 1 d . . . . .
H13A H 0.272491 0.187274 0.234779 0.041 Uiso 1 1 calc R U . . .
C13B C 0.03957(9) 0.3131(4) -0.00269(9) 0.0401(7) Uani 1 1 d . . . . .
H13B H 0.027803 0.395283 -0.019496 0.048 Uiso 1 1 calc R U . . .
C14A C 0.31126(9) 0.1676(4) 0.28564(8) 0.0369(7) Uani 1 1 d . . . . .
H14A H 0.313674 0.277858 0.294832 0.044 Uiso 1 1 calc R U . . .
C14B C 0.06120(11) 0.3419(5) 0.03252(9) 0.0452(8) Uani 1 1 d . . . . .
H14B H 0.066486 0.447421 0.043662 0.054 Uiso 1 1 calc R U . . .
C15A C 0.33024(10) 0.0244(5) 0.30327(8) 0.0412(7) Uani 1 1 d . . . . .
H15A H 0.347506 0.022081 0.326324 0.049 Uiso 1 1 calc R U . . .
C15B C 0.07395(11) 0.1874(5) 0.04888(9) 0.0473(8) Uani 1 1 d . . . . .
H15B H 0.089415 0.170825 0.072521 0.057 Uiso 1 1 calc R U . . .
C21A C 0.44903(8) -0.0861(4) 0.29512(7) 0.0263(5) Uani 1 1 d . . . . .
C21B C 0.18783(9) 0.0174(4) 0.05046(8) 0.0322(6) Uani 1 1 d . . . . .
C22A C 0.47848(8) 0.0449(4) 0.29203(7) 0.0282(6) Uani 1 1 d . . . . .
C22B C 0.16923(9) -0.0584(4) 0.08100(8) 0.0358(7) Uani 1 1 d . . . . .
C23A C 0.49265(8) 0.1272(4) 0.32484(7) 0.0313(6) Uani 1 1 d . . . . .
H23A H 0.512756 0.216129 0.323202 0.038 Uiso 1 1 calc R U . . .
C23B C 0.18556(10) -0.0147(5) 0.11708(8) 0.0417(7) Uani 1 1 d . . . . .
H23B H 0.172827 -0.062247 0.138396 0.05 Uiso 1 1 calc R U . . .
C24A C 0.47822(9) 0.0832(4) 0.36004(8) 0.0349(7) Uani 1 1 d . . . . .
C24B C 0.21975(10) 0.0958(5) 0.12275(8) 0.0432(8) Uani 1 1 d . . . . .
C25A C 0.45027(9) -0.0517(4) 0.36196(8) 0.0345(6) Uani 1 1 d . . . . .
H25A H 0.440829 -0.084843 0.385913 0.041 Uiso 1 1 calc R U . . .
C25B C 0.23690(9) 0.1691(5) 0.09158(9) 0.0416(8) Uani 1 1 d . . . . .
H25B H 0.259771 0.247682 0.095316 0.05 Uiso 1 1 calc R U . . .
C26A C 0.43556(9) -0.1402(4) 0.32993(7) 0.0304(6) Uani 1 1 d . . . . .
C26B C 0.22176(9) 0.1314(4) 0.05496(8) 0.0349(6) Uani 1 1 d . . . . .
C27A C 0.49453(9) 0.0950(4) 0.25438(8) 0.0329(6) Uani 1 1 d . . . . .
H27A H 0.509248 0.202442 0.256755 0.049 Uiso 1 1 calc R U . . .
H27B H 0.469681 0.103396 0.235906 0.049 Uiso 1 1 calc R U . . .
H27C H 0.515133 0.01176 0.245931 0.049 Uiso 1 1 calc R U . . .
C27B C 0.13487(11) -0.1911(5) 0.07685(9) 0.0435(8) Uani 1 1 d . . . . .
H27D H 0.147096 -0.296419 0.08614 0.065 Uiso 1 1 calc R U . . .
H27E H 0.125266 -0.202334 0.050171 0.065 Uiso 1 1 calc R U . . .
H27F H 0.109866 -0.160849 0.09155 0.065 Uiso 1 1 calc R U . . .
C28A C 0.49332(11) 0.1793(5) 0.39492(9) 0.0468(8) Uani 1 1 d . . . . .
H28A H 0.524621 0.160395 0.400317 0.07 Uiso 1 1 calc R U . . .
H28B H 0.477043 0.142237 0.416427 0.07 Uiso 1 1 calc R U . . .
H28C H 0.488067 0.297618 0.390611 0.07 Uiso 1 1 calc R U . . .
C28B C 0.23962(11) 0.1279(6) 0.16186(9) 0.0577(11) Uani 1 1 d . . . . .
H28D H 0.268441 0.07535 0.164565 0.087 Uiso 1 1 calc R U . . .
H28E H 0.220624 0.081848 0.180607 0.087 Uiso 1 1 calc R U . . .
H28F H 0.242717 0.247466 0.165835 0.087 Uiso 1 1 calc R U . . .
C29A C 0.40714(10) -0.2909(4) 0.33406(8) 0.0379(7) Uani 1 1 d . . . . .
H29A H 0.399764 -0.338192 0.309072 0.057 Uiso 1 1 calc R U . . .
H29B H 0.380252 -0.259209 0.345989 0.057 Uiso 1 1 calc R U . . .
H29C H 0.422952 -0.373328 0.349796 0.057 Uiso 1 1 calc R U . . .
C29B C 0.24352(10) 0.2005(5) 0.02123(9) 0.0425(7) Uani 1 1 d . . . . .
H29D H 0.258484 0.304002 0.028327 0.064 Uiso 1 1 calc R U . . .
H29E H 0.22139 0.222094 0.000849 0.064 Uiso 1 1 calc R U . . .
H29F H 0.264832 0.120409 0.012597 0.064 Uiso 1 1 calc R U . . .
C31A C 0.36589(8) -0.2492(4) 0.17861(7) 0.0250(5) Uani 1 1 d . . . . .
C31B C 0.11568(8) -0.0702(4) -0.07542(7) 0.0265(6) Uani 1 1 d . . . . .
C32A C 0.33027(8) -0.3562(4) 0.18182(7) 0.0268(5) Uani 1 1 d . . . . .
C32B C 0.12605(8) 0.0217(4) -0.10686(8) 0.0290(6) Uani 1 1 d . . . . .
C33A C 0.30027(8) -0.3682(4) 0.15088(8) 0.0319(6) Uani 1 1 d . . . . .
H33A H 0.275458 -0.437712 0.152725 0.038 Uiso 1 1 calc R U . . .
C33B C 0.09716(9) 0.0158(4) -0.13871(8) 0.0326(6) Uani 1 1 d . . . . .
H33B H 0.103546 0.078588 -0.160394 0.039 Uiso 1 1 calc R U . . .
C34A C 0.30544(9) -0.2820(4) 0.11743(8) 0.0326(6) Uani 1 1 d . . . . .
C34B C 0.05933(9) -0.0794(4) -0.13946(8) 0.0311(6) Uani 1 1 d . . . . .
C35A C 0.34161(9) -0.1789(4) 0.11531(8) 0.0324(6) Uani 1 1 d . . . . .
H35A H 0.345522 -0.119277 0.092645 0.039 Uiso 1 1 calc R U . . .
C35B C 0.05074(8) -0.1722(4) -0.10788(8) 0.0328(6) Uani 1 1 d . . . . .
H35B H 0.025172 -0.238841 -0.10836 0.039 Uiso 1 1 calc R U . . .
C36A C 0.37234(8) -0.1607(4) 0.14556(7) 0.0270(5) Uani 1 1 d . . . . .
C36B C 0.07845(8) -0.1708(4) -0.07536(7) 0.0296(6) Uani 1 1 d . . . . .
C37A C 0.32375(8) -0.4546(4) 0.21704(8) 0.0301(6) Uani 1 1 d . . . . .
H37A H 0.309636 -0.385014 0.235474 0.045 Uiso 1 1 calc R U . . .
H37B H 0.352154 -0.492355 0.22779 0.045 Uiso 1 1 calc R U . . .
H37C H 0.305201 -0.550663 0.210826 0.045 Uiso 1 1 calc R U . . .
C37B C 0.16659(9) 0.1271(4) -0.10808(8) 0.0337(6) Uani 1 1 d . . . . .
H37D H 0.182987 0.121652 -0.08362 0.051 Uiso 1 1 calc R U . . .
H37E H 0.158213 0.242013 -0.113531 0.051 Uiso 1 1 calc R U . . .
H37F H 0.184906 0.086038 -0.127901 0.051 Uiso 1 1 calc R U . . .
C38A C 0.27296(10) -0.2991(5) 0.08408(9) 0.0446(8) Uani 1 1 d . . . . .
H38A H 0.256366 -0.195944 0.080718 0.067 Uiso 1 1 calc R U . . .
H38B H 0.252842 -0.390333 0.08865 0.067 Uiso 1 1 calc R U . . .
H38C H 0.288585 -0.32201 0.061246 0.067 Uiso 1 1 calc R U . . .
C38B C 0.02858(10) -0.0848(4) -0.17412(9) 0.0404(7) Uani 1 1 d . . . . .
H38D H 0.041453 -0.023846 -0.194693 0.061 Uiso 1 1 calc R U . . .
H38E H 0.000665 -0.033864 -0.168399 0.061 Uiso 1 1 calc R U . . .
H38F H 0.02366 -0.200087 -0.181784 0.061 Uiso 1 1 calc R U . . .
C39A C 0.41088(9) -0.0479(4) 0.14133(8) 0.0313(6) Uani 1 1 d . . . . .
H39A H 0.429613 -0.049953 0.164602 0.047 Uiso 1 1 calc R U . . .
H39B H 0.400503 0.065222 0.136481 0.047 Uiso 1 1 calc R U . . .
H39C H 0.427606 -0.085586 0.120144 0.047 Uiso 1 1 calc R U . . .
C39B C 0.06734(9) -0.2726(4) -0.04181(8) 0.0387(7) Uani 1 1 d . . . . .
H39D H 0.047049 -0.210792 -0.026647 0.058 Uiso 1 1 calc R U . . .
H39E H 0.094092 -0.296974 -0.026434 0.058 Uiso 1 1 calc R U . . .
H39F H 0.053627 -0.376411 -0.050438 0.058 Uiso 1 1 calc R U . . .
C41A C 0.49929(8) -0.4002(4) 0.08067(7) 0.0269(5) Uani 1 1 d . . . . .
C41B C 0.24852(8) -0.2224(4) -0.16772(7) 0.0280(6) Uani 1 1 d . . . . .
C42A C 0.53265(8) -0.2882(4) 0.09124(8) 0.0314(6) Uani 1 1 d . . . . .
H42A H 0.546568 -0.29353 0.115797 0.038 Uiso 1 1 calc R U . . .
C42B C 0.28344(9) -0.1188(4) -0.15645(8) 0.0342(6) Uani 1 1 d . . . . .
H42B H 0.29913 -0.136477 -0.13296 0.041 Uiso 1 1 calc R U . . .
C43A C 0.54518(9) -0.1705(4) 0.06593(8) 0.0342(6) Uani 1 1 d . . . . .
H43A H 0.568104 -0.095621 0.072949 0.041 Uiso 1 1 calc R U . . .
C43B C 0.29485(10) 0.0088(4) -0.17967(9) 0.0401(7) Uani 1 1 d . . . . .
H43B H 0.318877 0.077984 -0.172295 0.048 Uiso 1 1 calc R U . . .
C44A C 0.52452(10) -0.1606(4) 0.03022(8) 0.0376(7) Uani 1 1 d . . . . .
H44A H 0.533462 -0.079663 0.0128 0.045 Uiso 1 1 calc R U . . .
C44B C 0.27173(10) 0.0374(4) -0.21366(8) 0.0372(7) Uani 1 1 d . . . . .
H44B H 0.280159 0.125136 -0.229566 0.045 Uiso 1 1 calc R U . . .
C45A C 0.49090(11) -0.2685(4) 0.01996(8) 0.0432(8) Uani 1 1 d . . . . .
H45A H 0.476466 -0.259823 -0.004346 0.052 Uiso 1 1 calc R U . . .
C45B C 0.23635(10) -0.0615(4) -0.22452(8) 0.0363(7) Uani 1 1 d . . . . .
H45B H 0.220065 -0.039851 -0.24754 0.044 Uiso 1 1 calc R U . . .
C46A C 0.47813(9) -0.3893(4) 0.04484(8) 0.0353(6) Uani 1 1 d . . . . .
H46A H 0.455213 -0.463841 0.037624 0.042 Uiso 1 1 calc R U . . .
C46B C 0.22474(9) -0.1919(4) -0.20181(7) 0.0304(6) Uani 1 1 d . . . . .
H46B H 0.200671 -0.260661 -0.209357 0.037 Uiso 1 1 calc R U . . .
C51A C 0.43417(8) -0.6512(4) 0.09363(7) 0.0258(5) Uani 1 1 d . . . . .
C51B C 0.18480(8) -0.4831(4) -0.15980(7) 0.0273(5) Uani 1 1 d . . . . .
C52A C 0.39190(8) -0.5922(4) 0.09800(8) 0.0307(6) Uani 1 1 d . . . . .
H52A H 0.387075 -0.501078 0.114198 0.037 Uiso 1 1 calc R U . . .
C52B C 0.14152(9) -0.4335(4) -0.15600(8) 0.0332(6) Uani 1 1 d . . . . .
H52B H 0.134884 -0.348505 -0.138691 0.04 Uiso 1 1 calc R U . . .
C53A C 0.35698(9) -0.6684(4) 0.07834(9) 0.0377(7) Uani 1 1 d . . . . .
H53A H 0.328102 -0.62949 0.081298 0.045 Uiso 1 1 calc R U . . .
C53B C 0.10842(9) -0.5097(4) -0.17777(9) 0.0394(7) Uani 1 1 d . . . . .
H53B H 0.078886 -0.478335 -0.174969 0.047 Uiso 1 1 calc R U . . .
C54A C 0.36377(9) -0.8000(4) 0.05458(8) 0.0377(7) Uani 1 1 d . . . . .
H54A H 0.339609 -0.85041 0.041173 0.045 Uiso 1 1 calc R U . . .
C54B C 0.11806(10) -0.6313(4) -0.20358(9) 0.0395(7) Uani 1 1 d . . . . .
H54B H 0.095163 -0.681841 -0.218582 0.047 Uiso 1 1 calc R U . . .
C55A C 0.40571(9) -0.8590(4) 0.05014(8) 0.0350(6) Uani 1 1 d . . . . .
H55A H 0.410251 -0.949477 0.033695 0.042 Uiso 1 1 calc R U . . .
C55B C 0.16122(10) -0.6798(4) -0.20763(8) 0.0378(7) Uani 1 1 d . . . . .
H55B H 0.167766 -0.762159 -0.225592 0.045 Uiso 1 1 calc R U . . .
C56A C 0.44111(9) -0.7855(4) 0.06984(7) 0.0311(6) Uani 1 1 d . . . . .
H56A H 0.469848 -0.826347 0.067127 0.037 Uiso 1 1 calc R U . . .
C56B C 0.19446(9) -0.6076(4) -0.18544(8) 0.0340(6) Uani 1 1 d . . . . .
H56B H 0.223827 -0.642645 -0.187605 0.041 Uiso 1 1 calc R U . . .
C61A C 0.52160(8) -0.6948(4) 0.12799(7) 0.0257(5) Uani 1 1 d . . . . .
C61B C 0.27122(8) -0.5210(4) -0.12134(7) 0.0264(5) Uani 1 1 d . . . . .
C62A C 0.56230(8) -0.6936(4) 0.11233(8) 0.0304(6) Uani 1 1 d . . . . .
H62A H 0.569173 -0.611027 0.09451 0.036 Uiso 1 1 calc R U . . .
C62B C 0.31183(8) -0.5219(4) -0.13700(8) 0.0314(6) Uani 1 1 d . . . . .
H62B H 0.318287 -0.444382 -0.15607 0.038 Uiso 1 1 calc R U . . .
C63A C 0.59279(9) -0.8144(4) 0.12304(9) 0.0383(7) Uani 1 1 d . . . . .
H63A H 0.620764 -0.813735 0.112691 0.046 Uiso 1 1 calc R U . . .
C63B C 0.34297(9) -0.6377(4) -0.12440(9) 0.0373(7) Uani 1 1 d . . . . .
H63B H 0.370821 -0.63955 -0.134955 0.045 Uiso 1 1 calc R U . . .
C64A C 0.58263(10) -0.9350(4) 0.14859(9) 0.0398(7) Uani 1 1 d . . . . .
H64A H 0.603647 -1.017235 0.1557 0.048 Uiso 1 1 calc R U . . .
C64B C 0.33343(10) -0.7506(4) -0.09645(9) 0.0388(7) Uani 1 1 d . . . . .
H64B H 0.354986 -0.827928 -0.087649 0.047 Uiso 1 1 calc R U . . .
C65A C 0.54174(10) -0.9375(4) 0.16413(8) 0.0350(6) Uani 1 1 d . . . . .
H65A H 0.534816 -1.021083 0.181674 0.042 Uiso 1 1 calc R U . . .
C65B C 0.29238(10) -0.7509(4) -0.08123(8) 0.0356(6) Uani 1 1 d . . . . .
H65B H 0.285707 -0.829479 -0.062462 0.043 Uiso 1 1 calc R U . . .
C66A C 0.51131(9) -0.8167(4) 0.15369(7) 0.0307(6) Uani 1 1 d . . . . .
H66A H 0.483389 -0.817215 0.164135 0.037 Uiso 1 1 calc R U . . .
C66B C 0.26144(8) -0.6357(4) -0.09372(8) 0.0298(6) Uani 1 1 d . . . . .
H66B H 0.233446 -0.634854 -0.083408 0.036 Uiso 1 1 calc R U . . .
N1A N 0.43384(6) -0.1699(3) 0.26114(6) 0.0242(4) Uani 1 1 d . . . . .
N1B N 0.17512(7) -0.0374(3) 0.01301(6) 0.0291(5) Uani 1 1 d . . . . .
N2A N 0.39801(6) -0.2382(3) 0.20986(6) 0.0222(4) Uani 1 1 d . . . . .
N2B N 0.14538(6) -0.0747(3) -0.04242(6) 0.0250(5) Uani 1 1 d . . . . .
O1A O 0.35013(7) 0.2117(3) 0.17312(6) 0.0404(5) Uani 1 1 d . . . . .
O1B O 0.10461(7) 0.3832(3) -0.07782(6) 0.0406(5) Uani 1 1 d . . . . .
O2A O 0.41438(7) 0.3292(3) 0.27289(7) 0.0457(6) Uani 1 1 d . . . . .
O2B O 0.17011(8) 0.4616(3) 0.02677(8) 0.0576(7) Uani 1 1 d . . . . .
O3 O 0.57049(7) -0.3787(3) 0.17931(5) 0.0437(5) Uani 1 1 d . . . . .
O4 O 0.55176(8) -0.5514(3) 0.23239(6) 0.0480(6) Uani 1 1 d . . . . .
O5 O 0.62500(8) -0.5700(4) 0.20875(7) 0.0551(7) Uani 1 1 d . . . . .
O6 O 0.31741(7) -0.1867(3) -0.06656(6) 0.0484(6) Uani 1 1 d . . . . .
O7 O 0.31344(8) -0.0946(3) -0.00191(7) 0.0558(6) Uani 1 1 d . . . . .
O8 O 0.38283(8) -0.0904(3) -0.03224(6) 0.0507(6) Uani 1 1 d . . . . .
F1 F 0.57125(7) -0.2053(3) 0.25104(6) 0.0547(5) Uani 1 1 d . . . . .
F2 F 0.63611(7) -0.2198(3) 0.23013(6) 0.0627(6) Uani 1 1 d . . . . .
F3 F 0.61953(6) -0.3682(3) 0.27777(5) 0.0529(5) Uani 1 1 d . . . . .
F4 F 0.37651(9) -0.4512(3) -0.03647(8) 0.0829(8) Uani 1 1 d . . . . .
F5 F 0.31457(8) -0.4563(3) -0.01065(7) 0.0668(6) Uani 1 1 d . . . . .
F6 F 0.37123(8) -0.3654(4) 0.02065(7) 0.0767(8) Uani 1 1 d . . . . .
P1A P 0.48039(2) -0.54474(9) 0.11478(2) 0.02346(14) Uani 1 1 d . . . . .
P1B P 0.22949(2) -0.37578(9) -0.13587(2) 0.02549(15) Uani 1 1 d . . . . .
S1 S 0.58559(2) -0.47313(11) 0.21253(2) 0.03762(17) Uani 1 1 d . . . . .
S2 S 0.33989(2) -0.16089(9) -0.03045(2) 0.03201(16) Uani 1 1 d . . . . .
Mn1A Mn 0.35562(2) 0.05967(6) 0.24819(2) 0.02562(11) Uani 1 1 d . . . . .
Mn2 Mn 0.10480(2) 0.22478(6) -0.00336(2) 0.03028(12) 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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'
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
O1A C1A Mn1A 172.3(3) . . ?
O1B C1B Mn2 171.8(3) . . ?
O2A C2A Mn1A 170.7(3) . . ?
O2B C2B Mn2 172.5(3) . . ?
N1A C3A N2A 102.5(2) . . ?
N1A C3A Mn1A 127.21(19) . . ?
N2A C3A Mn1A 130.21(17) . . ?
N1B C3B N2B 102.4(2) . . ?
N1B C3B Mn2 127.78(19) . . ?
N2B C3B Mn2 129.84(19) . . ?
C5A C4A N1A 107.8(2) . . ?
C5A C4A H4A 126.1 . . ?
N1A C4A H4A 126.1 . . ?
C5B C4B N1B 107.4(2) . . ?
C5B C4B H4B 126.3 . . ?
N1B C4B H4B 126.3 . . ?
C4A C5A N2A 105.5(2) . . ?
C4A C5A C6A 129.2(2) . . ?
N2A C5A C6A 125.2(2) . . ?
C4B C5B N2B 105.8(2) . . ?
C4B C5B C6B 129.0(3) . . ?
N2B C5B C6B 125.1(2) . . ?
C5A C6A C7A 109.8(2) . . ?
C5A C6A H6A1 109.7 . . ?
C7A C6A H6A1 109.7 . . ?
C5A C6A H6A2 109.7 . . ?
C7A C6A H6A2 109.7 . . ?
H6A1 C6A H6A2 108.2 . . ?
C5B C6B C7B 110.4(2) . . ?
C5B C6B H6B1 109.6 . . ?
C7B C6B H6B1 109.6 . . ?
C5B C6B H6B2 109.6 . . ?
C7B C6B H6B2 109.6 . . ?
H6B1 C6B H6B2 108.1 . . ?
C6A C7A P1A 121.5(2) . . ?
C6A C7A H7A1 106.9 . . ?
P1A C7A H7A1 106.9 . . ?
C6A C7A H7A2 106.9 . . ?
P1A C7A H7A2 106.9 . . ?
H7A1 C7A H7A2 106.7 . . ?
C6B C7B P1B 121.5(2) . . ?
C6B C7B H7B1 107 . . ?
P1B C7B H7B1 107 . . ?
C6B C7B H7B2 107 . . ?
P1B C7B H7B2 107 . . ?
H7B1 C7B H7B2 106.7 . . ?
F3 C8 F1 107.8(3) . . ?
F3 C8 F2 107.0(2) . . ?
F1 C8 F2 107.5(3) . . ?
F3 C8 S1 112.0(3) . . ?
F1 C8 S1 110.9(2) . . ?
F2 C8 S1 111.5(2) . . ?
F5 C9 F4 107.6(3) . . ?
F5 C9 F6 106.5(3) . . ?
F4 C9 F6 107.6(3) . . ?
F5 C9 S2 112.2(2) . . ?
F4 C9 S2 112.0(2) . . ?
F6 C9 S2 110.7(3) . . ?
C15A C11A C12A 108.8(3) . . ?
C15A C11A Mn1A 71.01(18) . . ?
C12A C11A Mn1A 70.63(16) . . ?
C15A C11A H11A 125.6 . . ?
C12A C11A H11A 125.6 . . ?
Mn1A C11A H11A 124.4 . . ?
C15B C11B C12B 109.6(3) . . ?
C15B C11B Mn2 70.38(19) . . ?
C12B C11B Mn2 70.49(18) . . ?
C15B C11B H11B 125.2 . . ?
C12B C11B H11B 125.2 . . ?
Mn2 C11B H11B 125.5 . . ?
C13A C12A C11A 106.9(3) . . ?
C13A C12A Mn1A 69.57(16) . . ?
C11A C12A Mn1A 70.80(16) . . ?
C13A C12A H12A 126.5 . . ?
C11A C12A H12A 126.5 . . ?
Mn1A C12A H12A 124.7 . . ?
C11B C12B C13B 106.9(3) . . ?
C11B C12B Mn2 71.22(18) . . ?
C13B C12B Mn2 69.46(18) . . ?
C11B C12B H12B 126.6 . . ?
C13B C12B H12B 126.6 . . ?
Mn2 C12B H12B 124.4 . . ?
C14A C13A C12A 108.6(3) . . ?
C14A C13A Mn1A 70.99(16) . . ?
C12A C13A Mn1A 71.69(16) . . ?
C14A C13A H13A 125.7 . . ?
C12A C13A H13A 125.7 . . ?
Mn1A C13A H13A 123.3 . . ?
C14B C13B C12B 107.9(3) . . ?
C14B C13B Mn2 70.42(17) . . ?
C12B C13B Mn2 71.53(17) . . ?
C14B C13B H13B 126.1 . . ?
C12B C13B H13B 126.1 . . ?
Mn2 C13B H13B 123.6 . . ?
C13A C14A C15A 107.9(3) . . ?
C13A C14A Mn1A 70.34(16) . . ?
C15A C14A Mn1A 71.50(17) . . ?
C13A C14A H14A 126.1 . . ?
C15A C14A H14A 126.1 . . ?
Mn1A C14A H14A 123.7 . . ?
C13B C14B C15B 108.9(3) . . ?
C13B C14B Mn2 70.98(17) . . ?
C15B C14B Mn2 71.59(18) . . ?
C13B C14B H14B 125.5 . . ?
C15B C14B H14B 125.5 . . ?
Mn2 C14B H14B 123.5 . . ?
C11A C15A C14A 107.7(3) . . ?
C11A C15A Mn1A 70.94(16) . . ?
C14A C15A Mn1A 69.78(16) . . ?
C11A C15A H15A 126.1 . . ?
C14A C15A H15A 126.1 . . ?
Mn1A C15A H15A 124.8 . . ?
C11B C15B C14B 106.8(3) . . ?
C11B C15B Mn2 71.58(18) . . ?
C14B C15B Mn2 69.41(18) . . ?
C11B C15B H15B 126.6 . . ?
C14B C15B H15B 126.6 . . ?
Mn2 C15B H15B 124 . . ?
C26A C21A C22A 122.0(2) . . ?
C26A C21A N1A 119.8(2) . . ?
C22A C21A N1A 118.2(2) . . ?
C22B C21B C26B 122.4(3) . . ?
C22B C21B N1B 118.8(3) . . ?
C26B C21B N1B 118.3(3) . . ?
C23A C22A C21A 118.1(2) . . ?
C23A C22A C27A 120.8(3) . . ?
C21A C22A C27A 121.1(2) . . ?
C23B C22B C21B 117.4(3) . . ?
C23B C22B C27B 119.0(3) . . ?
C21B C22B C27B 123.4(3) . . ?
C22A C23A C24A 121.9(3) . . ?
C22A C23A H23A 119.1 . . ?
C24A C23A H23A 119.1 . . ?
C24B C23B C22B 121.9(3) . . ?
C24B C23B H23B 119 . . ?
C22B C23B H23B 119 . . ?
C23A C24A C25A 118.0(3) . . ?
C23A C24A C28A 120.3(3) . . ?
C25A C24A C28A 121.7(3) . . ?
C25B C24B C23B 118.5(3) . . ?
C25B C24B C28B 120.7(3) . . ?
C23B C24B C28B 120.7(3) . . ?
C26A C25A C24A 122.3(3) . . ?
C26A C25A H25A 118.8 . . ?
C24A C25A H25A 118.8 . . ?
C24B C25B C26B 122.1(3) . . ?
C24B C25B H25B 118.9 . . ?
C26B C25B H25B 118.9 . . ?
C21A C26A C25A 117.5(3) . . ?
C21A C26A C29A 122.6(3) . . ?
C25A C26A C29A 119.8(2) . . ?
C25B C26B C21B 117.5(3) . . ?
C25B C26B C29B 121.4(3) . . ?
C21B C26B C29B 120.9(3) . . ?
C22A C27A H27A 109.5 . . ?
C22A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C22A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C22B C27B H27D 109.5 . . ?
C22B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C22B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C24A C28A H28A 109.5 . . ?
C24A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C24A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C24B C28B H28D 109.5 . . ?
C24B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C24B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C26A C29A H29A 109.5 . . ?
C26A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C26A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C26B C29B H29D 109.5 . . ?
C26B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C26B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C36A C31A C32A 122.0(2) . . ?
C36A C31A N2A 119.4(2) . . ?
C32A C31A N2A 118.5(2) . . ?
C32B C31B C36B 122.1(2) . . ?
C32B C31B N2B 120.1(2) . . ?
C36B C31B N2B 117.5(2) . . ?
C33A C32A C31A 117.5(2) . . ?
C33A C32A C37A 120.3(2) . . ?
C31A C32A C37A 122.2(2) . . ?
C31B C32B C33B 117.9(2) . . ?
C31B C32B C37B 123.2(2) . . ?
C33B C32B C37B 118.9(3) . . ?
C34A C33A C32A 122.3(3) . . ?
C34A C33A H33A 118.8 . . ?
C32A C33A H33A 118.8 . . ?
C34B C33B C32B 121.7(3) . . ?
C34B C33B H33B 119.1 . . ?
C32B C33B H33B 119.1 . . ?
C35A C34A C33A 118.2(2) . . ?
C35A C34A C38A 120.4(3) . . ?
C33A C34A C38A 121.4(3) . . ?
C33B C34B C35B 118.6(2) . . ?
C33B C34B C38B 121.0(3) . . ?
C35B C34B C38B 120.4(3) . . ?
C34A C35A C36A 121.9(3) . . ?
C34A C35A H35A 119.1 . . ?
C36A C35A H35A 119.1 . . ?
C34B C35B C36B 122.1(3) . . ?
C34B C35B H35B 119 . . ?
C36B C35B H35B 119 . . ?
C31A C36A C35A 118.1(2) . . ?
C31A C36A C39A 122.7(2) . . ?
C35A C36A C39A 119.2(2) . . ?
C35B C36B C31B 117.6(3) . . ?
C35B C36B C39B 119.8(2) . . ?
C31B C36B C39B 122.6(2) . . ?
C32A C37A H37A 109.5 . . ?
C32A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C32A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C32B C37B H37D 109.5 . . ?
C32B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C32B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C34A C38A H38A 109.5 . . ?
C34A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C34A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C34B C38B H38D 109.5 . . ?
C34B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C34B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C36A C39A H39A 109.5 . . ?
C36A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C36A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C36B C39B H39D 109.5 . . ?
C36B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C36B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C46A C41A C42A 119.9(3) . . ?
C46A C41A P1A 120.1(2) . . ?
C42A C41A P1A 119.7(2) . . ?
C46B C41B C42B 119.8(3) . . ?
C46B C41B P1B 119.5(2) . . ?
C42B C41B P1B 120.1(2) . . ?
C43A C42A C41A 119.8(3) . . ?
C43A C42A H42A 120.1 . . ?
C41A C42A H42A 120.1 . . ?
C43B C42B C41B 119.5(3) . . ?
C43B C42B H42B 120.3 . . ?
C41B C42B H42B 120.3 . . ?
C42A C43A C44A 120.3(3) . . ?
C42A C43A H43A 119.8 . . ?
C44A C43A H43A 119.8 . . ?
C42B C43B C44B 120.8(3) . . ?
C42B C43B H43B 119.6 . . ?
C44B C43B H43B 119.6 . . ?
C45A C44A C43A 120.1(3) . . ?
C45A C44A H44A 120 . . ?
C43A C44A H44A 120 . . ?
C45B C44B C43B 120.1(3) . . ?
C45B C44B H44B 119.9 . . ?
C43B C44B H44B 119.9 . . ?
C44A C45A C46A 120.5(3) . . ?
C44A C45A H45A 119.7 . . ?
C46A C45A H45A 119.7 . . ?
C44B C45B C46B 120.0(3) . . ?
C44B C45B H45B 120 . . ?
C46B C45B H45B 120 . . ?
C45A C46A C41A 119.4(3) . . ?
C45A C46A H46A 120.3 . . ?
C41A C46A H46A 120.3 . . ?
C45B C46B C41B 119.9(3) . . ?
C45B C46B H46B 120.1 . . ?
C41B C46B H46B 120.1 . . ?
C52A C51A C56A 120.3(2) . . ?
C52A C51A P1A 120.5(2) . . ?
C56A C51A P1A 118.97(19) . . ?
C52B C51B C56B 120.2(3) . . ?
C52B C51B P1B 121.3(2) . . ?
C56B C51B P1B 118.2(2) . . ?
C53A C52A C51A 119.1(3) . . ?
C53A C52A H52A 120.4 . . ?
C51A C52A H52A 120.4 . . ?
C53B C52B C51B 119.2(3) . . ?
C53B C52B H52B 120.4 . . ?
C51B C52B H52B 120.4 . . ?
C54A C53A C52A 120.7(3) . . ?
C54A C53A H53A 119.6 . . ?
C52A C53A H53A 119.6 . . ?
C54B C53B C52B 120.5(3) . . ?
C54B C53B H53B 119.7 . . ?
C52B C53B H53B 119.7 . . ?
C53A C54A C55A 120.3(3) . . ?
C53A C54A H54A 119.8 . . ?
C55A C54A H54A 119.8 . . ?
C53B C54B C55B 120.3(3) . . ?
C53B C54B H54B 119.9 . . ?
C55B C54B H54B 119.9 . . ?
C56A C55A C54A 119.9(3) . . ?
C56A C55A H55A 120.1 . . ?
C54A C55A H55A 120.1 . . ?
C56B C55B C54B 119.8(3) . . ?
C56B C55B H55B 120.1 . . ?
C54B C55B H55B 120.1 . . ?
C55A C56A C51A 119.7(3) . . ?
C55A C56A H56A 120.2 . . ?
C51A C56A H56A 120.2 . . ?
C55B C56B C51B 119.9(3) . . ?
C55B C56B H56B 120.1 . . ?
C51B C56B H56B 120.1 . . ?
C66A C61A C62A 120.4(3) . . ?
C66A C61A P1A 117.98(19) . . ?
C62A C61A P1A 121.6(2) . . ?
C62B C61B C66B 120.6(3) . . ?
C62B C61B P1B 121.9(2) . . ?
C66B C61B P1B 117.47(19) . . ?
C63A C62A C61A 119.3(3) . . ?
C63A C62A H62A 120.4 . . ?
C61A C62A H62A 120.4 . . ?
C63B C62B C61B 119.2(3) . . ?
C63B C62B H62B 120.4 . . ?
C61B C62B H62B 120.4 . . ?
C64A C63A C62A 120.3(3) . . ?
C64A C63A H63A 119.9 . . ?
C62A C63A H63A 119.9 . . ?
C64B C63B C62B 120.2(3) . . ?
C64B C63B H63B 119.9 . . ?
C62B C63B H63B 119.9 . . ?
C63A C64A C65A 120.6(3) . . ?
C63A C64A H64A 119.7 . . ?
C65A C64A H64A 119.7 . . ?
C63B C64B C65B 120.4(3) . . ?
C63B C64B H64B 119.8 . . ?
C65B C64B H64B 119.8 . . ?
C66A C65A C64A 119.3(3) . . ?
C66A C65A H65A 120.3 . . ?
C64A C65A H65A 120.3 . . ?
C66B C65B C64B 119.4(3) . . ?
C66B C65B H65B 120.3 . . ?
C64B C65B H65B 120.3 . . ?
C65A C66A C61A 120.1(2) . . ?
C65A C66A H66A 120 . . ?
C61A C66A H66A 120 . . ?
C65B C66B C61B 120.2(2) . . ?
C65B C66B H66B 119.9 . . ?
C61B C66B H66B 119.9 . . ?
C3A N1A C4A 112.1(2) . . ?
C3A N1A C21A 124.9(2) . . ?
C4A N1A C21A 123.0(2) . . ?
C3B N1B C4B 112.4(2) . . ?
C3B N1B C21B 128.0(2) . . ?
C4B N1B C21B 119.5(2) . . ?
C3A N2A C5A 112.1(2) . . ?
C3A N2A C31A 125.6(2) . . ?
C5A N2A C31A 122.2(2) . . ?
C3B N2B C5B 111.9(2) . . ?
C3B N2B C31B 125.2(2) . . ?
C5B N2B C31B 122.4(2) . . ?
C51A P1A C61A 108.35(13) . . ?
C51A P1A C41A 107.85(12) . . ?
C61A P1A C41A 111.54(12) . . ?
C51A P1A C7A 112.04(12) . . ?
C61A P1A C7A 112.98(12) . . ?
C41A P1A C7A 103.95(13) . . ?
C61B P1B C51B 109.54(13) . . ?
C61B P1B C41B 112.50(12) . . ?
C51B P1B C41B 107.54(12) . . ?
C61B P1B C7B 111.57(12) . . ?
C51B P1B C7B 112.76(12) . . ?
C41B P1B C7B 102.77(13) . . ?
O4 S1 O5 115.80(16) . . ?
O4 S1 O3 114.96(14) . . ?
O5 S1 O3 115.94(14) . . ?
O4 S1 C8 102.98(14) . . ?
O5 S1 C8 102.68(16) . . ?
O3 S1 C8 101.34(15) . . ?
O7 S2 O6 114.90(15) . . ?
O7 S2 O8 115.85(16) . . ?
O6 S2 O8 114.49(14) . . ?
O7 S2 C9 102.67(16) . . ?
O6 S2 C9 103.39(16) . . ?
O8 S2 C9 102.99(16) . . ?
C1A Mn1A C2A 89.42(14) . . ?
C1A Mn1A C3A 96.41(11) . . ?
C2A Mn1A C3A 98.34(12) . . ?
C1A Mn1A C13A 89.86(12) . . ?
C2A Mn1A C13A 117.42(13) . . ?
C3A Mn1A C13A 143.78(12) . . ?
C1A Mn1A C14A 115.70(12) . . ?
C2A Mn1A C14A 88.11(13) . . ?
C3A Mn1A C14A 147.38(11) . . ?
C13A Mn1A C14A 38.67(11) . . ?
C1A Mn1A C12A 100.91(12) . . ?
C2A Mn1A C12A 152.91(13) . . ?
C3A Mn1A C12A 105.20(11) . . ?
C13A Mn1A C12A 38.75(12) . . ?
C14A Mn1A C12A 64.83(12) . . ?
C1A Mn1A C11A 138.08(13) . . ?
C2A Mn1A C11A 131.20(13) . . ?
C3A Mn1A C11A 88.29(11) . . ?
C13A Mn1A C11A 64.49(12) . . ?
C14A Mn1A C11A 64.35(13) . . ?
C12A Mn1A C11A 38.58(12) . . ?
C1A Mn1A C15A 153.38(12) . . ?
C2A Mn1A C15A 95.50(14) . . ?
C3A Mn1A C15A 108.66(12) . . ?
C13A Mn1A C15A 64.66(12) . . ?
C14A Mn1A C15A 38.73(12) . . ?
C12A Mn1A C15A 64.53(12) . . ?
C11A Mn1A C15A 38.05(13) . . ?
C2B Mn2 C1B 91.04(15) . . ?
C2B Mn2 C3B 97.00(13) . . ?
C1B Mn2 C3B 97.57(12) . . ?
C2B Mn2 C14B 88.64(16) . . ?
C1B Mn2 C14B 115.27(13) . . ?
C3B Mn2 C14B 146.61(12) . . ?
C2B Mn2 C13B 116.64(15) . . ?
C1B Mn2 C13B 87.46(12) . . ?
C3B Mn2 C13B 145.95(12) . . ?
C14B Mn2 C13B 38.60(13) . . ?
C2B Mn2 C15B 97.12(15) . . ?
C1B Mn2 C15B 152.23(13) . . ?
C3B Mn2 C15B 107.64(12) . . ?
C14B Mn2 C15B 38.99(13) . . ?
C13B Mn2 C15B 65.14(12) . . ?
C2B Mn2 C12B 153.24(15) . . ?
C1B Mn2 C12B 97.19(13) . . ?
C3B Mn2 C12B 107.02(12) . . ?
C14B Mn2 C12B 64.81(14) . . ?
C13B Mn2 C12B 39.01(13) . . ?
C15B Mn2 C12B 64.78(13) . . ?
C2B Mn2 C11B 133.35(15) . . ?
C1B Mn2 C11B 134.02(13) . . ?
C3B Mn2 C11B 89.27(12) . . ?
C14B Mn2 C11B 64.04(14) . . ?
C13B Mn2 C11B 64.37(13) . . ?
C15B Mn2 C11B 38.04(14) . . ?
C12B Mn2 C11B 38.29(12) . . ?
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
C1A O1A 1.178(3) . ?
C1A Mn1A 1.757(3) . ?
C1B O1B 1.172(4) . ?
C1B Mn2 1.769(3) . ?
C2A O2A 1.172(4) . ?
C2A Mn1A 1.767(3) . ?
C2B O2B 1.170(4) . ?
C2B Mn2 1.765(3) . ?
C3A N1A 1.374(3) . ?
C3A N2A 1.376(3) . ?
C3A Mn1A 2.012(3) . ?
C3B N1B 1.374(3) . ?
C3B N2B 1.377(3) . ?
C3B Mn2 2.014(3) . ?
C4A C5A 1.344(4) . ?
C4A N1A 1.388(3) . ?
C4A H4A 0.95 . ?
C4B C5B 1.341(4) . ?
C4B N1B 1.388(4) . ?
C4B H4B 0.95 . ?
C5A N2A 1.414(3) . ?
C5A C6A 1.495(4) . ?
C5B N2B 1.415(3) . ?
C5B C6B 1.491(4) . ?
C6A C7A 1.542(3) . ?
C6A H6A1 0.99 . ?
C6A H6A2 0.99 . ?
C6B C7B 1.536(4) . ?
C6B H6B1 0.99 . ?
C6B H6B2 0.99 . ?
C7A P1A 1.805(3) . ?
C7A H7A1 0.99 . ?
C7A H7A2 0.99 . ?
C7B P1B 1.803(3) . ?
C7B H7B1 0.99 . ?
C7B H7B2 0.99 . ?
C8 F3 1.337(4) . ?
C8 F1 1.337(4) . ?
C8 F2 1.343(4) . ?
C8 S1 1.813(4) . ?
C9 F5 1.333(4) . ?
C9 F4 1.332(4) . ?
C9 F6 1.337(4) . ?
C9 S2 1.805(4) . ?
C11A C15A 1.407(5) . ?
C11A C12A 1.425(4) . ?
C11A Mn1A 2.158(3) . ?
C11A H11A 0.95 . ?
C11B C15B 1.403(5) . ?
C11B C12B 1.414(5) . ?
C11B Mn2 2.161(3) . ?
C11B H11B 0.95 . ?
C12A C13A 1.421(5) . ?
C12A Mn1A 2.156(3) . ?
C12A H12A 0.95 . ?
C12B C13B 1.428(5) . ?
C12B Mn2 2.151(3) . ?
C12B H12B 0.95 . ?
C13A C14A 1.412(4) . ?
C13A Mn1A 2.128(3) . ?
C13A H13A 0.95 . ?
C13B C14B 1.402(5) . ?
C13B Mn2 2.124(3) . ?
C13B H13B 0.95 . ?
C14A C15A 1.424(5) . ?
C14A Mn1A 2.136(3) . ?
C14A H14A 0.95 . ?
C14B C15B 1.423(5) . ?
C14B Mn2 2.117(3) . ?
C14B H14B 0.95 . ?
C15A Mn1A 2.159(3) . ?
C15A H15A 0.95 . ?
C15B Mn2 2.145(3) . ?
C15B H15B 0.95 . ?
C21A C26A 1.392(4) . ?
C21A C22A 1.399(4) . ?
C21A N1A 1.438(3) . ?
C21B C22B 1.392(4) . ?
C21B C26B 1.392(4) . ?
C21B N1B 1.434(3) . ?
C22A C23A 1.389(4) . ?
C22A C27A 1.502(4) . ?
C22B C23B 1.394(4) . ?
C22B C27B 1.504(4) . ?
C23A C24A 1.392(4) . ?
C23A H23A 0.95 . ?
C23B C24B 1.383(5) . ?
C23B H23B 0.95 . ?
C24A C25A 1.390(4) . ?
C24A C28A 1.512(4) . ?
C24B C25B 1.382(5) . ?
C24B C28B 1.507(4) . ?
C25A C26A 1.396(4) . ?
C25A H25A 0.95 . ?
C25B C26B 1.389(4) . ?
C25B H25B 0.95 . ?
C26A C29A 1.509(4) . ?
C26B C29B 1.507(4) . ?
C27A H27A 0.98 . ?
C27A H27B 0.98 . ?
C27A H27C 0.98 . ?
C27B H27D 0.98 . ?
C27B H27E 0.98 . ?
C27B H27F 0.98 . ?
C28A H28A 0.98 . ?
C28A H28B 0.98 . ?
C28A H28C 0.98 . ?
C28B H28D 0.98 . ?
C28B H28E 0.98 . ?
C28B H28F 0.98 . ?
C29A H29A 0.98 . ?
C29A H29B 0.98 . ?
C29A H29C 0.98 . ?
C29B H29D 0.98 . ?
C29B H29E 0.98 . ?
C29B H29F 0.98 . ?
C31A C36A 1.396(4) . ?
C31A C32A 1.402(4) . ?
C31A N2A 1.445(3) . ?
C31B C32B 1.390(4) . ?
C31B C36B 1.401(4) . ?
C31B N2B 1.444(3) . ?
C32A C33A 1.397(4) . ?
C32A C37A 1.503(4) . ?
C32B C33B 1.398(4) . ?
C32B C37B 1.509(4) . ?
C33A C34A 1.392(4) . ?
C33A H33A 0.95 . ?
C33B C34B 1.391(4) . ?
C33B H33B 0.95 . ?
C34A C35A 1.391(4) . ?
C34A C38A 1.511(4) . ?
C34B C35B 1.384(4) . ?
C34B C38B 1.509(4) . ?
C35A C36A 1.397(4) . ?
C35A H35A 0.95 . ?
C35B C36B 1.395(4) . ?
C35B H35B 0.95 . ?
C36A C39A 1.505(4) . ?
C36B C39B 1.500(4) . ?
C37A H37A 0.98 . ?
C37A H37B 0.98 . ?
C37A H37C 0.98 . ?
C37B H37D 0.98 . ?
C37B H37E 0.98 . ?
C37B H37F 0.98 . ?
C38A H38A 0.98 . ?
C38A H38B 0.98 . ?
C38A H38C 0.98 . ?
C38B H38D 0.98 . ?
C38B H38E 0.98 . ?
C38B H38F 0.98 . ?
C39A H39A 0.98 . ?
C39A H39B 0.98 . ?
C39A H39C 0.98 . ?
C39B H39D 0.98 . ?
C39B H39E 0.98 . ?
C39B H39F 0.98 . ?
C41A C46A 1.398(4) . ?
C41A C42A 1.401(4) . ?
C41A P1A 1.799(3) . ?
C41B C46B 1.400(4) . ?
C41B C42B 1.399(4) . ?
C41B P1B 1.795(3) . ?
C42A C43A 1.376(4) . ?
C42A H42A 0.95 . ?
C42B C43B 1.376(4) . ?
C42B H42B 0.95 . ?
C43A C44A 1.387(4) . ?
C43A H43A 0.95 . ?
C43B C44B 1.385(4) . ?
C43B H43B 0.95 . ?
C44A C45A 1.383(4) . ?
C44A H44A 0.95 . ?
C44B C45B 1.385(4) . ?
C44B H44B 0.95 . ?
C45A C46A 1.386(4) . ?
C45A H45A 0.95 . ?
C45B C46B 1.384(4) . ?
C45B H45B 0.95 . ?
C46A H46A 0.95 . ?
C46B H46B 0.95 . ?
C51A C52A 1.397(4) . ?
C51A C56A 1.397(4) . ?
C51A P1A 1.787(3) . ?
C51B C52B 1.399(4) . ?
C51B C56B 1.399(4) . ?
C51B P1B 1.795(3) . ?
C52A C53A 1.389(4) . ?
C52A H52A 0.95 . ?
C52B C53B 1.386(4) . ?
C52B H52B 0.95 . ?
C53A C54A 1.379(5) . ?
C53A H53A 0.95 . ?
C53B C54B 1.385(5) . ?
C53B H53B 0.95 . ?
C54A C55A 1.387(4) . ?
C54A H54A 0.95 . ?
C54B C55B 1.394(4) . ?
C54B H54B 0.95 . ?
C55A C56A 1.392(4) . ?
C55A H55A 0.95 . ?
C55B C56B 1.382(4) . ?
C55B H55B 0.95 . ?
C56A H56A 0.95 . ?
C56B H56B 0.95 . ?
C61A C66A 1.389(4) . ?
C61A C62A 1.392(3) . ?
C61A P1A 1.795(3) . ?
C61B C62B 1.389(3) . ?
C61B C66B 1.392(4) . ?
C61B P1B 1.791(3) . ?
C62A C63A 1.390(4) . ?
C62A H62A 0.95 . ?
C62B C63B 1.393(4) . ?
C62B H62B 0.95 . ?
C63A C64A 1.378(5) . ?
C63A H63A 0.95 . ?
C63B C64B 1.389(4) . ?
C63B H63B 0.95 . ?
C64A C65A 1.395(4) . ?
C64A H64A 0.95 . ?
C64B C65B 1.395(4) . ?
C64B H64B 0.95 . ?
C65A C66A 1.386(4) . ?
C65A H65A 0.95 . ?
C65B C66B 1.384(4) . ?
C65B H65B 0.95 . ?
C66A H66A 0.95 . ?
C66B H66B 0.95 . ?
O3 S1 1.458(2) . ?
O4 S1 1.431(2) . ?
O5 S1 1.451(2) . ?
O6 S2 1.436(2) . ?
O7 S2 1.434(2) . ?
O8 S2 1.438(2) . ?
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
N1A C4A C5A N2A 0.8(3) . . . . ?
N1A C4A C5A C6A 178.3(2) . . . . ?
N1B C4B C5B N2B 1.0(3) . . . . ?
N1B C4B C5B C6B 178.5(3) . . . . ?
C4A C5A C6A C7A -98.9(3) . . . . ?
N2A C5A C6A C7A 78.1(3) . . . . ?
C4B C5B C6B C7B -105.0(3) . . . . ?
N2B C5B C6B C7B 72.0(3) . . . . ?
C5A C6A C7A P1A -177.52(17) . . . . ?
C5B C6B C7B P1B -178.92(19) . . . . ?
C15A C11A C12A C13A 0.5(3) . . . . ?
Mn1A C11A C12A C13A -60.50(18) . . . . ?
C15A C11A C12A Mn1A 61.0(2) . . . . ?
C15B C11B C12B C13B -0.9(4) . . . . ?
Mn2 C11B C12B C13B -60.6(2) . . . . ?
C15B C11B C12B Mn2 59.7(2) . . . . ?
C11A C12A C13A C14A -0.4(3) . . . . ?
Mn1A C12A C13A C14A -61.74(19) . . . . ?
C11A C12A C13A Mn1A 61.30(18) . . . . ?
C11B C12B C13B C14B 0.4(3) . . . . ?
Mn2 C12B C13B C14B -61.4(2) . . . . ?
C11B C12B C13B Mn2 61.8(2) . . . . ?
C12A C13A C14A C15A 0.2(3) . . . . ?
Mn1A C13A C14A C15A -62.0(2) . . . . ?
C12A C13A C14A Mn1A 62.18(19) . . . . ?
C12B C13B C14B C15B 0.2(4) . . . . ?
Mn2 C13B C14B C15B -61.9(2) . . . . ?
C12B C13B C14B Mn2 62.1(2) . . . . ?
C12A C11A C15A C14A -0.4(3) . . . . ?
Mn1A C11A C15A C14A 60.4(2) . . . . ?
C12A C11A C15A Mn1A -60.80(19) . . . . ?
C13A C14A C15A C11A 0.2(3) . . . . ?
Mn1A C14A C15A C11A -61.1(2) . . . . ?
C13A C14A C15A Mn1A 61.26(19) . . . . ?
C12B C11B C15B C14B 1.0(4) . . . . ?
Mn2 C11B C15B C14B 60.8(2) . . . . ?
C12B C11B C15B Mn2 -59.8(2) . . . . ?
C13B C14B C15B C11B -0.8(4) . . . . ?
Mn2 C14B C15B C11B -62.2(2) . . . . ?
C13B C14B C15B Mn2 61.5(2) . . . . ?
C26A C21A C22A C23A -3.3(4) . . . . ?
N1A C21A C22A C23A 179.1(2) . . . . ?
C26A C21A C22A C27A 176.5(3) . . . . ?
N1A C21A C22A C27A -1.1(4) . . . . ?
C26B C21B C22B C23B 0.7(5) . . . . ?
N1B C21B C22B C23B 173.4(3) . . . . ?
C26B C21B C22B C27B -175.3(3) . . . . ?
N1B C21B C22B C27B -2.6(4) . . . . ?
C21A C22A C23A C24A -0.3(4) . . . . ?
C27A C22A C23A C24A 179.9(3) . . . . ?
C21B C22B C23B C24B -1.9(5) . . . . ?
C27B C22B C23B C24B 174.4(3) . . . . ?
C22A C23A C24A C25A 2.7(4) . . . . ?
C22A C23A C24A C28A -178.1(3) . . . . ?
C22B C23B C24B C25B 2.5(5) . . . . ?
C22B C23B C24B C28B -173.9(3) . . . . ?
C23A C24A C25A C26A -1.7(4) . . . . ?
C28A C24A C25A C26A 179.1(3) . . . . ?
C23B C24B C25B C26B -1.9(5) . . . . ?
C28B C24B C25B C26B 174.5(3) . . . . ?
C22A C21A C26A C25A 4.2(4) . . . . ?
N1A C21A C26A C25A -178.3(2) . . . . ?
C22A C21A C26A C29A -174.2(3) . . . . ?
N1A C21A C26A C29A 3.4(4) . . . . ?
C24A C25A C26A C21A -1.6(4) . . . . ?
C24A C25A C26A C29A 176.8(3) . . . . ?
C24B C25B C26B C21B 0.9(5) . . . . ?
C24B C25B C26B C29B -174.4(3) . . . . ?
C22B C21B C26B C25B -0.2(5) . . . . ?
N1B C21B C26B C25B -173.0(3) . . . . ?
C22B C21B C26B C29B 175.0(3) . . . . ?
N1B C21B C26B C29B 2.3(4) . . . . ?
C36A C31A C32A C33A -1.8(4) . . . . ?
N2A C31A C32A C33A -178.3(2) . . . . ?
C36A C31A C32A C37A 178.6(3) . . . . ?
N2A C31A C32A C37A 2.1(4) . . . . ?
C36B C31B C32B C33B 2.2(4) . . . . ?
N2B C31B C32B C33B 177.1(3) . . . . ?
C36B C31B C32B C37B -178.1(3) . . . . ?
N2B C31B C32B C37B -3.2(4) . . . . ?
C31A C32A C33A C34A 1.7(4) . . . . ?
C37A C32A C33A C34A -178.7(3) . . . . ?
C31B C32B C33B C34B -0.6(4) . . . . ?
C37B C32B C33B C34B 179.7(3) . . . . ?
C32A C33A C34A C35A -0.9(4) . . . . ?
C32A C33A C34A C38A 179.0(3) . . . . ?
C32B C33B C34B C35B -0.9(4) . . . . ?
C32B C33B C34B C38B -179.8(3) . . . . ?
C33A C34A C35A C36A 0.0(4) . . . . ?
C38A C34A C35A C36A -179.8(3) . . . . ?
C33B C34B C35B C36B 1.0(4) . . . . ?
C38B C34B C35B C36B 179.8(3) . . . . ?
C32A C31A C36A C35A 1.0(4) . . . . ?
N2A C31A C36A C35A 177.5(2) . . . . ?
C32A C31A C36A C39A -178.7(3) . . . . ?
N2A C31A C36A C39A -2.3(4) . . . . ?
C34A C35A C36A C31A -0.1(4) . . . . ?
C34A C35A C36A C39A 179.7(3) . . . . ?
C34B C35B C36B C31B 0.5(4) . . . . ?
C34B C35B C36B C39B 179.4(3) . . . . ?
C32B C31B C36B C35B -2.2(4) . . . . ?
N2B C31B C36B C35B -177.2(2) . . . . ?
C32B C31B C36B C39B 179.0(3) . . . . ?
N2B C31B C36B C39B 3.9(4) . . . . ?
C46A C41A C42A C43A -1.6(4) . . . . ?
P1A C41A C42A C43A -175.8(2) . . . . ?
C46B C41B C42B C43B -2.1(4) . . . . ?
P1B C41B C42B C43B -173.6(2) . . . . ?
C41A C42A C43A C44A 1.0(5) . . . . ?
C41B C42B C43B C44B 1.1(5) . . . . ?
C42A C43A C44A C45A 0.5(5) . . . . ?
C42B C43B C44B C45B 0.7(5) . . . . ?
C43A C44A C45A C46A -1.3(5) . . . . ?
C43B C44B C45B C46B -1.6(5) . . . . ?
C44A C45A C46A C41A 0.6(5) . . . . ?
C42A C41A C46A C45A 0.9(5) . . . . ?
P1A C41A C46A C45A 175.0(3) . . . . ?
C44B C45B C46B C41B 0.7(4) . . . . ?
C42B C41B C46B C45B 1.2(4) . . . . ?
P1B C41B C46B C45B 172.7(2) . . . . ?
C56A C51A C52A C53A -0.1(4) . . . . ?
P1A C51A C52A C53A 174.0(2) . . . . ?
C56B C51B C52B C53B 0.3(4) . . . . ?
P1B C51B C52B C53B 173.9(2) . . . . ?
C51A C52A C53A C54A -0.4(4) . . . . ?
C51B C52B C53B C54B -1.3(5) . . . . ?
C52A C53A C54A C55A 0.4(5) . . . . ?
C52B C53B C54B C55B 0.8(5) . . . . ?
C53A C54A C55A C56A 0.2(5) . . . . ?
C53B C54B C55B C56B 0.8(5) . . . . ?
C54A C55A C56A C51A -0.8(4) . . . . ?
C52A C51A C56A C55A 0.8(4) . . . . ?
P1A C51A C56A C55A -173.5(2) . . . . ?
C54B C55B C56B C51B -1.8(5) . . . . ?
C52B C51B C56B C55B 1.3(4) . . . . ?
P1B C51B C56B C55B -172.5(2) . . . . ?
C66A C61A C62A C63A -0.8(4) . . . . ?
P1A C61A C62A C63A -178.9(2) . . . . ?
C66B C61B C62B C63B -0.8(4) . . . . ?
P1B C61B C62B C63B 179.8(2) . . . . ?
C61A C62A C63A C64A 0.7(4) . . . . ?
C61B C62B C63B C64B -0.1(5) . . . . ?
C62A C63A C64A C65A -0.2(5) . . . . ?
C62B C63B C64B C65B 1.1(5) . . . . ?
C63A C64A C65A C66A -0.2(5) . . . . ?
C63B C64B C65B C66B -1.2(5) . . . . ?
C64A C65A C66A C61A 0.1(4) . . . . ?
C62A C61A C66A C65A 0.4(4) . . . . ?
P1A C61A C66A C65A 178.6(2) . . . . ?
C64B C65B C66B C61B 0.3(5) . . . . ?
C62B C61B C66B C65B 0.7(4) . . . . ?
P1B C61B C66B C65B -179.8(2) . . . . ?
N2A C3A N1A C4A 0.1(3) . . . . ?
Mn1A C3A N1A C4A 178.19(18) . . . . ?
N2A C3A N1A C21A 178.4(2) . . . . ?
Mn1A C3A N1A C21A -3.5(4) . . . . ?
C5A C4A N1A C3A -0.6(3) . . . . ?
C5A C4A N1A C21A -178.9(2) . . . . ?
C26A C21A N1A C3A 93.8(3) . . . . ?
C22A C21A N1A C3A -88.6(3) . . . . ?
C26A C21A N1A C4A -88.1(3) . . . . ?
C22A C21A N1A C4A 89.5(3) . . . . ?
N2B C3B N1B C4B -0.3(3) . . . . ?
Mn2 C3B N1B C4B 179.8(2) . . . . ?
N2B C3B N1B C21B -179.2(3) . . . . ?
Mn2 C3B N1B C21B 0.8(4) . . . . ?
C5B C4B N1B C3B -0.5(3) . . . . ?
C5B C4B N1B C21B 178.5(2) . . . . ?
C22B C21B N1B C3B 95.1(4) . . . . ?
C26B C21B N1B C3B -92.0(3) . . . . ?
C22B C21B N1B C4B -83.8(3) . . . . ?
C26B C21B N1B C4B 89.2(4) . . . . ?
N1A C3A N2A C5A 0.4(3) . . . . ?
Mn1A C3A N2A C5A -177.59(18) . . . . ?
N1A C3A N2A C31A 178.1(2) . . . . ?
Mn1A C3A N2A C31A 0.1(4) . . . . ?
C4A C5A N2A C3A -0.8(3) . . . . ?
C6A C5A N2A C3A -178.4(2) . . . . ?
C4A C5A N2A C31A -178.6(2) . . . . ?
C6A C5A N2A C31A 3.8(4) . . . . ?
C36A C31A N2A C3A 90.1(3) . . . . ?
C32A C31A N2A C3A -93.3(3) . . . . ?
C36A C31A N2A C5A -92.4(3) . . . . ?
C32A C31A N2A C5A 84.2(3) . . . . ?
N1B C3B N2B C5B 0.9(3) . . . . ?
Mn2 C3B N2B C5B -179.12(19) . . . . ?
N1B C3B N2B C31B 173.8(2) . . . . ?
Mn2 C3B N2B C31B -6.3(4) . . . . ?
C4B C5B N2B C3B -1.2(3) . . . . ?
C6B C5B N2B C3B -178.8(2) . . . . ?
C4B C5B N2B C31B -174.3(2) . . . . ?
C6B C5B N2B C31B 8.1(4) . . . . ?
C32B C31B N2B C3B 93.8(3) . . . . ?
C36B C31B N2B C3B -91.0(3) . . . . ?
C32B C31B N2B C5B -94.1(3) . . . . ?
C36B C31B N2B C5B 81.1(3) . . . . ?
C52A C51A P1A C61A 147.0(2) . . . . ?
C56A C51A P1A C61A -38.8(2) . . . . ?
C52A C51A P1A C41A -92.1(2) . . . . ?
C56A C51A P1A C41A 82.1(2) . . . . ?
C52A C51A P1A C7A 21.7(3) . . . . ?
C56A C51A P1A C7A -164.1(2) . . . . ?
C66A C61A P1A C51A -60.2(2) . . . . ?
C62A C61A P1A C51A 117.9(2) . . . . ?
C66A C61A P1A C41A -178.8(2) . . . . ?
C62A C61A P1A C41A -0.7(3) . . . . ?
C66A C61A P1A C7A 64.5(2) . . . . ?
C62A C61A P1A C7A -117.4(2) . . . . ?
C46A C41A P1A C51A -0.6(3) . . . . ?
C42A C41A P1A C51A 173.6(2) . . . . ?
C46A C41A P1A C61A 118.3(2) . . . . ?
C42A C41A P1A C61A -67.6(3) . . . . ?
C46A C41A P1A C7A -119.6(2) . . . . ?
C42A C41A P1A C7A 54.5(3) . . . . ?
C6A C7A P1A C51A 56.8(2) . . . . ?
C6A C7A P1A C61A -66.0(2) . . . . ?
C6A C7A P1A C41A 173.0(2) . . . . ?
C62B C61B P1B C51B 112.7(2) . . . . ?
C66B C61B P1B C51B -66.7(2) . . . . ?
C62B C61B P1B C41B -6.8(3) . . . . ?
C66B C61B P1B C41B 173.7(2) . . . . ?
C62B C61B P1B C7B -121.7(2) . . . . ?
C66B C61B P1B C7B 58.8(3) . . . . ?
C52B C51B P1B C61B 144.1(2) . . . . ?
C56B C51B P1B C61B -42.2(3) . . . . ?
C52B C51B P1B C41B -93.4(2) . . . . ?
C56B C51B P1B C41B 80.3(2) . . . . ?
C52B C51B P1B C7B 19.2(3) . . . . ?
C56B C51B P1B C7B -167.1(2) . . . . ?
C46B C41B P1B C61B 129.0(2) . . . . ?
C42B C41B P1B C61B -59.5(3) . . . . ?
C46B C41B P1B C51B 8.3(3) . . . . ?
C42B C41B P1B C51B 179.8(2) . . . . ?
C46B C41B P1B C7B -110.9(2) . . . . ?
C42B C41B P1B C7B 60.6(3) . . . . ?
C6B C7B P1B C61B -68.4(2) . . . . ?
C6B C7B P1B C51B 55.3(2) . . . . ?
C6B C7B P1B C41B 170.8(2) . . . . ?
F3 C8 S1 O4 60.7(3) . . . . ?
F1 C8 S1 O4 -59.8(3) . . . . ?
F2 C8 S1 O4 -179.5(2) . . . . ?
F3 C8 S1 O5 -60.0(2) . . . . ?
F1 C8 S1 O5 179.5(2) . . . . ?
F2 C8 S1 O5 59.9(3) . . . . ?
F3 C8 S1 O3 179.9(2) . . . . ?
F1 C8 S1 O3 59.4(2) . . . . ?
F2 C8 S1 O3 -60.3(3) . . . . ?
F5 C9 S2 O7 60.2(3) . . . . ?
F4 C9 S2 O7 -178.7(3) . . . . ?
F6 C9 S2 O7 -58.6(3) . . . . ?
F5 C9 S2 O6 -59.6(3) . . . . ?
F4 C9 S2 O6 61.5(3) . . . . ?
F6 C9 S2 O6 -178.4(2) . . . . ?
F5 C9 S2 O8 -179.1(2) . . . . ?
F4 C9 S2 O8 -58.0(3) . . . . ?
F6 C9 S2 O8 62.1(3) . . . . ?
