#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:41:45 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300918 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/83/7718351.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_7718351
loop_
_publ_author_name
'Claude, Guilhem'
'Ellwanger, Mathias A.'
'Grippo, Adam'
'Hernandez, Ritchie'
'Figueroa, Joshua R.'
'Abram, Ulrich'
_publ_section_title
;
 A mixed isocyanide Mn(I) complex and its reduction to a metallate.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6025
_journal_page_last               6028
_journal_paper_doi               10.1039/d5dt00634a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C91 H63 F39 K Mn N5 O6, 0.5(C7 H8), 0.5(C6 H6)'
_chemical_formula_sum            'C97.5 H70 F39 K Mn N5 O6'
_chemical_formula_weight         2242.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-16 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.430(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2926(11)
_cell_length_b                   22.9330(12)
_cell_length_c                   21.0751(11)
_cell_measurement_reflns_used    9318
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      59.62
_cell_measurement_theta_min      2.78
_cell_volume                     9645.7(9)
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 v2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Rigaku MicroMax-007HF'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_number            16142
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        64.597
_diffrn_reflns_theta_max         64.596
_diffrn_reflns_theta_min         2.782
_exptl_absorpt_coefficient_mu    2.692
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1289 before and 0.0770 after correction.
 
For component 2:
 wR2(int) was 0.1342 before and 0.0791 after correction.
 The Ratio of minimum to maximum transmission is 0.73.

Final HKLF 4 output contains 284523 reflections, Rint = 0.1313
 (77425 with I > 3sig(I), Rint = 0.0756)
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       block
_exptl_crystal_F_000             4532
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1444
_refine_ls_number_reflns         16142
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0750P)²+8.0656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12245
_reflns_number_total             16142
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00634a2.cif
_cod_data_source_block           mn_minus1
_cod_depositor_comments
'Adding full bibliography for 7718350--7718351.cif.'
_cod_original_formula_sum        'C97.50 H70 F39 K Mn N5 O6'
_cod_database_code               7718351
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.775
_shelx_estimated_absorpt_t_min   0.775
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C102, C103, C104, C105, C106, C101, C107
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C116, C115, C114, C113, C112, C111
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(F35A)=Sof(F36A)=Sof(F34A)=1-FVAR(1)
 Sof(F36)=Sof(F35)=Sof(F34)=FVAR(1)
 Sof(F20B)=Sof(F21B)=Sof(F19B)=1-FVAR(2)
 Sof(F21A)=Sof(F19A)=Sof(F20A)=FVAR(2)
 Fixed Sof: C102(0.5) H102(0.5) C103(0.5) H103(0.5) C104(0.5) H104(0.5)
 C105(0.5) H105(0.5) C106(0.5) H106(0.5) C101(0.5) C107(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) C112(0.5) H112(0.5) C111(0.5) H111(0.5) C116(0.5)
 H116(0.5) C115(0.5) H115(0.5) C114(0.5) H114(0.5) C113(0.5) H113(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C125(H12A,H12B), C127(H12C,H12D), C124(H12E,H12F), C126(H12G,H12H), C131(H13A,
 H13B), C123(H12I,H12J), C128(H12K,H12L), C122(H12M,H12N), C121(H12O,H12P)
4.b Aromatic/amide H refined with riding coordinates:
 C75(H75), C82(H82), C86(H86), C73(H73), C45(H45), C22(H22), C26(H26),
 C32(H32), C52(H52), C96(H96), C36(H36), C43(H43), C56(H56), C34(H34), C84(H84),
  C24(H24), C94(H94), C15(H15), C66(H66), C62(H62), C13(H13), C64(H64),
 C92(H92), C54(H54), C102(H102), C103(H103), C104(H104), C105(H105), C106(H106),
  C129(H129), C130(H130), C132(H132), C112(H112), C111(H111), C116(H116),
 C115(H115), C114(H114), C113(H113)
4.c Fitted hexagon refined as free rotating group:
 C102(C103,C104,C105,C106,C101), C112(C111,C116,C115,C114,C113)
4.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C17(H17A,H17B,
 H17C), C49(H49A,H49B,H49C), C18(H18A,H18B,H18C), C107(H10A,H10B,H10C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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
Mn1 Mn 0.58943(3) 0.22396(2) 0.23989(3) 0.03018(15) Uani 1 1 d . . . . .
K1 K 0.22298(5) 0.32541(4) 0.41942(5) 0.0526(2) Uani 1 1 d . . . . .
F3 F 0.94634(10) 0.37819(9) 0.15674(11) 0.0477(5) Uani 1 1 d . . . . .
F15 F 0.51840(12) 0.53815(9) 0.34561(11) 0.0519(6) Uani 1 1 d . . . . .
F5 F 0.67174(11) -0.02741(10) 0.49145(11) 0.0511(6) Uani 1 1 d . . . . .
F38 F 0.59927(12) 0.22467(10) -0.02558(12) 0.0602(7) Uani 1 1 d . . . . .
F2 F 0.23991(12) 0.07632(11) 0.01047(12) 0.0578(6) Uani 1 1 d . . . . .
F6 F 0.57891(12) -0.07268(9) 0.48808(13) 0.0606(7) Uani 1 1 d . . . . .
F28 F 0.93695(13) 0.06254(11) 0.27462(12) 0.0635(7) Uani 1 1 d . . . . .
F39 F 0.53273(12) 0.24023(10) 0.04050(12) 0.0577(6) Uani 1 1 d . . . . .
F1 F 0.51881(15) 0.26189(10) 0.62201(11) 0.0624(7) Uani 1 1 d . . . . .
F37 F 0.51598(13) 0.28255(10) -0.05149(13) 0.0649(7) Uani 1 1 d . . . . .
F9 F 0.41929(13) 0.01294(11) 0.30078(13) 0.0683(7) Uani 1 1 d . . . . .
F14 F 0.50215(14) 0.52288(10) 0.44166(12) 0.0646(7) Uani 1 1 d . . . . .
F11 F 0.74213(12) 0.45427(10) 0.34915(15) 0.0653(7) Uani 1 1 d . . . . .
F4 F 0.61299(14) -0.01203(11) 0.56432(12) 0.0681(8) Uani 1 1 d . . . . .
F13 F 0.44066(12) 0.48010(11) 0.36253(14) 0.0669(7) Uani 1 1 d . . . . .
F25 F 0.66063(13) 0.14724(12) 0.08885(14) 0.0692(7) Uani 1 1 d . . . . .
F27 F 0.65828(13) 0.09491(12) 0.00550(13) 0.0671(7) Uani 1 1 d . . . . .
F33 F 0.81349(16) 0.15854(12) 0.47931(12) 0.0735(8) Uani 1 1 d . . . . .
F18 F 0.33736(14) 0.30407(14) 0.35700(13) 0.0761(8) Uani 1 1 d . . . . .
F30 F 0.97959(15) 0.07021(11) 0.37354(13) 0.0763(9) Uani 1 1 d . . . . .
N3 N 0.72148(15) 0.26670(12) 0.20739(14) 0.0341(7) Uani 1 1 d . . . . .
F31 F 0.74880(17) 0.22409(16) 0.43353(14) 0.0925(11) Uani 1 1 d . . . . .
F23 F 0.48325(16) -0.11814(11) 0.08520(17) 0.0877(10) Uani 1 1 d . . . . .
O4 O 0.13179(15) 0.28795(13) 0.31013(15) 0.0570(8) Uani 1 1 d . . . . .
F26 F 0.71273(13) 0.06648(14) 0.09716(17) 0.0886(10) Uani 1 1 d . . . . .
N1 N 0.57992(15) 0.23195(12) 0.38102(16) 0.0378(7) Uani 1 1 d . . . . .
N2 N 0.46610(15) 0.17355(13) 0.15490(15) 0.0370(7) Uani 1 1 d . . . . .
F7 F 0.44071(19) 0.09488(13) 0.26621(14) 0.0977(12) Uani 1 1 d . . . . .
F17 F 0.41414(17) 0.24643(17) 0.34726(13) 0.0989(12) Uani 1 1 d . . . . .
F21A F 0.2755(8) 0.4099(6) 0.0909(7) 0.053(3) Uani 0.51(2) 1 d . . P A 1
O3 O 0.22137(18) 0.20948(13) 0.38310(16) 0.0632(9) Uani 1 1 d . . . . .
F12 F 0.75823(14) 0.36416(13) 0.3656(2) 0.0980(12) Uani 1 1 d . . . . .
N5 N 0.65032(16) 0.10182(14) 0.25592(17) 0.0461(8) Uani 1 1 d . . . . .
F10 F 0.70084(15) 0.39299(18) 0.27770(17) 0.1027(12) Uani 1 1 d . . . . .
O5 O 0.18762(17) 0.40050(14) 0.31287(16) 0.0664(9) Uani 1 1 d . . . . .
O2 O 0.30114(17) 0.24405(15) 0.50090(18) 0.0723(10) Uani 1 1 d . . . . .
F22 F 0.5534(2) -0.10596(13) 0.16899(15) 0.1090(13) Uani 1 1 d . . . . .
N4 N 0.52163(16) 0.34357(14) 0.21767(17) 0.0461(8) Uani 1 1 d . . . . .
O6 O 0.27305(17) 0.44107(15) 0.42240(18) 0.0713(9) Uani 1 1 d . . . . .
C76 C 0.84099(17) 0.27778(14) 0.22677(16) 0.0304(8) Uani 1 1 d . . . . .
F19A F 0.1985(9) 0.3968(8) 0.1502(9) 0.088(6) Uani 0.51(2) 1 d . . P A 1
F32 F 0.8472(2) 0.24570(16) 0.48175(15) 0.1090(13) Uani 1 1 d . . . . .
C71 C 0.77645(17) 0.29310(14) 0.19226(16) 0.0298(8) Uani 1 1 d . . . . .
C81 C 0.70753(17) 0.34837(15) 0.09812(17) 0.0312(8) Uani 1 1 d . . . . .
C72 C 0.77138(17) 0.33575(14) 0.14268(16) 0.0287(7) Uani 1 1 d . . . . .
C3 C 0.66825(18) 0.25071(14) 0.21920(16) 0.0311(8) Uani 1 1 d . . . . .
F24 F 0.5842(2) -0.11949(13) 0.0792(2) 0.1276(16) Uani 1 1 d . . . . .
C91 C 0.85159(17) 0.23291(14) 0.27835(16) 0.0303(8) Uani 1 1 d . . . . .
C1 C 0.58474(17) 0.22850(14) 0.32475(19) 0.0334(8) Uani 1 1 d . . . . .
C31 C 0.54705(17) 0.13048(15) 0.44854(17) 0.0335(8) Uani 1 1 d . . . . .
F8 F 0.50432(16) 0.0235(2) 0.25859(16) 0.1380(19) Uani 1 1 d . . . . .
C75 C 0.89771(18) 0.30640(15) 0.21367(17) 0.0338(8) Uani 1 1 d . . . . .
H75 H 0.941032 0.295913 0.236013 0.041 Uiso 1 1 calc R U . . .
C82 C 0.66222(17) 0.30410(15) 0.07385(17) 0.0320(8) Uani 1 1 d . . . . .
H82 H 0.669066 0.265601 0.090381 0.038 Uiso 1 1 calc R U . . .
C51 C 0.33818(17) 0.23132(15) 0.15184(17) 0.0332(8) Uani 1 1 d . . . . .
C42 C 0.34686(17) 0.17756(15) 0.11556(16) 0.0334(8) Uani 1 1 d . . . . .
C74 C 0.89026(17) 0.34990(15) 0.16813(18) 0.0345(8) Uani 1 1 d . . . . .
C86 C 0.69437(18) 0.40511(15) 0.07338(17) 0.0331(8) Uani 1 1 d . . . . .
H86 H 0.724011 0.435997 0.089225 0.040 Uiso 1 1 calc R U . . .
C73 C 0.82908(18) 0.36480(15) 0.13271(17) 0.0346(8) Uani 1 1 d . . . . .
H73 H 0.825957 0.394915 0.101365 0.042 Uiso 1 1 calc R U . . .
C2 C 0.51552(19) 0.19366(15) 0.18781(18) 0.0335(8) Uani 1 1 d . . . . .
F29 F 1.01816(15) 0.12053(13) 0.3039(3) 0.1270(17) Uani 1 1 d . . . . .
C83 C 0.60743(18) 0.31610(15) 0.02584(17) 0.0352(8) Uani 1 1 d . . . . .
C11 C 0.56426(18) 0.23929(15) 0.44027(17) 0.0340(8) Uani 1 1 d . . . . .
C16 C 0.54929(17) 0.19027(15) 0.47632(17) 0.0339(8) Uani 1 1 d . . . . .
C46 C 0.41384(18) 0.09473(15) 0.08821(16) 0.0344(8) Uani 1 1 d . . . . .
C5 C 0.62710(18) 0.14921(17) 0.25015(17) 0.0365(8) Uani 1 1 d . . . . .
C12 C 0.56360(18) 0.29614(15) 0.46702(18) 0.0367(8) Uani 1 1 d . . . . .
C45 C 0.35548(19) 0.07073(16) 0.05285(18) 0.0399(9) Uani 1 1 d . . . . .
H45 H 0.356936 0.033779 0.032761 0.048 Uiso 1 1 calc R U . . .
C41 C 0.40978(18) 0.14912(15) 0.11994(17) 0.0346(8) Uani 1 1 d . . . . .
C95 C 0.91375(18) 0.14902(15) 0.32648(18) 0.0361(9) Uani 1 1 d . . . . .
C40 C 0.49854(19) 0.39070(15) 0.17354(19) 0.0388(9) Uani 1 1 d . . . . .
C21 C 0.57891(18) 0.34838(15) 0.43022(18) 0.0359(8) Uani 1 1 d . . . . .
C22 C 0.53764(19) 0.39689(15) 0.42551(17) 0.0358(8) Uani 1 1 d . . . . .
H22 H 0.499296 0.396539 0.445528 0.043 Uiso 1 1 calc R U . . .
C26 C 0.63551(18) 0.35028(15) 0.40104(18) 0.0375(9) Uani 1 1 d . . . . .
H26 H 0.663959 0.317176 0.403029 0.045 Uiso 1 1 calc R U . . .
C33 C 0.50899(18) 0.06223(16) 0.36275(18) 0.0368(8) Uani 1 1 d . . . . .
C32 C 0.51324(17) 0.11867(16) 0.38594(17) 0.0355(8) Uani 1 1 d . . . . .
H32 H 0.493126 0.149600 0.359280 0.043 Uiso 1 1 calc R U . . .
F16 F 0.4261(2) 0.3361(2) 0.33210(15) 0.1390(19) Uani 1 1 d . . . . .
C52 C 0.36818(17) 0.23862(15) 0.21675(17) 0.0343(8) Uani 1 1 d . . . . .
H52 H 0.399063 0.210349 0.237297 0.041 Uiso 1 1 calc R U . . .
C23 C 0.55180(18) 0.44631(15) 0.39163(18) 0.0361(8) Uani 1 1 d . . . . .
C96 C 0.89829(17) 0.18878(15) 0.27598(17) 0.0342(8) Uani 1 1 d . . . . .
H96 H 0.919776 0.185786 0.239629 0.041 Uiso 1 1 calc R U . . .
C85 C 0.63893(18) 0.41645(15) 0.02636(18) 0.0362(8) Uani 1 1 d . . . . .
C35 C 0.57218(18) 0.02757(15) 0.46133(18) 0.0361(8) Uani 1 1 d . . . . .
C10 C 0.69744(18) 0.05968(16) 0.28893(19) 0.0387(9) Uani 1 1 d . . . . .
C36 C 0.57634(18) 0.08391(15) 0.48618(18) 0.0362(8) Uani 1 1 d . . . . .
H36 H 0.599217 0.090769 0.528990 0.043 Uiso 1 1 calc R U . . .
C43 C 0.29044(19) 0.15288(17) 0.07681(18) 0.0392(9) Uani 1 1 d . . . . .
H43 H 0.248444 0.172325 0.071108 0.047 Uiso 1 1 calc R U . . .
F36 F 0.5610(4) 0.4901(3) -0.0082(5) 0.070(2) Uani 0.570(16) 1 d . . P B 1
C25 C 0.65037(19) 0.40007(16) 0.36928(19) 0.0392(9) Uani 1 1 d . . . . .
C56 C 0.29429(18) 0.27500(16) 0.12297(19) 0.0394(9) Uani 1 1 d . . . . .
H56 H 0.273388 0.271205 0.079042 0.047 Uiso 1 1 calc R U . . .
C34 C 0.53872(19) 0.01583(16) 0.39984(18) 0.0392(9) Uani 1 1 d . . . . .
H34 H 0.536012 -0.022773 0.383225 0.047 Uiso 1 1 calc R U . . .
C4 C 0.54958(18) 0.29776(17) 0.22535(18) 0.0380(9) Uani 1 1 d . . . . .
C44 C 0.29634(19) 0.10010(18) 0.04700(18) 0.0424(9) Uani 1 1 d . . . . .
C53 C 0.35295(18) 0.28704(17) 0.25123(19) 0.0402(9) Uani 1 1 d . . . . .
C84 C 0.59489(19) 0.37240(16) 0.00177(18) 0.0370(8) Uani 1 1 d . . . . .
H84 H 0.557025 0.380395 -0.030728 0.044 Uiso 1 1 calc R U . . .
C61 C 0.47831(18) 0.06327(16) 0.09046(17) 0.0364(8) Uani 1 1 d . . . . .
C88 C 0.6272(2) 0.47753(17) 0.0005(2) 0.0468(10) Uani 1 1 d . . . . .
C24 C 0.60828(19) 0.44840(16) 0.36365(18) 0.0381(9) Uani 1 1 d . . . . .
H24 H 0.618173 0.482169 0.341017 0.046 Uiso 1 1 calc R U . . .
C94 C 0.88477(19) 0.15337(16) 0.38024(18) 0.0407(9) Uani 1 1 d . . . . .
H94 H 0.896133 0.126721 0.415012 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5040(2) 0.49649(16) 0.38559(19) 0.0427(9) Uani 1 1 d . . . . .
C15 C 0.5350(2) 0.19872(17) 0.53798(19) 0.0430(9) Uani 1 1 d . . . . .
H15 H 0.525667 0.166296 0.562999 0.052 Uiso 1 1 calc R U . . .
C38 C 0.6085(2) -0.02088(17) 0.5013(2) 0.0448(10) Uani 1 1 d . . . . .
C63 C 0.5391(2) -0.02808(16) 0.09707(18) 0.0418(9) Uani 1 1 d . . . . .
C66 C 0.53646(19) 0.09216(17) 0.08235(17) 0.0388(9) Uani 1 1 d . . . . .
H66 H 0.536129 0.133349 0.077549 0.047 Uiso 1 1 calc R U . . .
C62 C 0.4806(2) 0.00282(16) 0.09796(18) 0.0406(9) Uani 1 1 d . . . . .
H62 H 0.441317 -0.017521 0.103783 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5344(2) 0.25418(17) 0.56217(19) 0.0459(10) Uani 1 1 d . . . . .
C93 C 0.8382(2) 0.19779(16) 0.38284(18) 0.0402(9) Uani 1 1 d . . . . .
C13 C 0.5472(2) 0.30254(17) 0.52756(19) 0.0436(9) Uani 1 1 d . . . . .
H13 H 0.544877 0.340382 0.545337 0.052 Uiso 1 1 calc R U . . .
C64 C 0.5970(2) 0.00078(17) 0.08927(19) 0.0439(9) Uani 1 1 d . . . . .
H64 H 0.637424 -0.020198 0.089391 0.053 Uiso 1 1 calc R U . . .
C55 C 0.28114(19) 0.32321(16) 0.1574(2) 0.0429(9) Uani 1 1 d . . . . .
C65 C 0.5951(2) 0.06110(17) 0.08123(19) 0.0427(9) Uani 1 1 d . . . . .
C92 C 0.82060(19) 0.23596(15) 0.33214(18) 0.0371(9) Uani 1 1 d . . . . .
H92 H 0.787113 0.264572 0.333842 0.045 Uiso 1 1 calc R U . . .
O1 O 0.3327(2) 0.36160(19) 0.5097(2) 0.1065(15) Uani 1 1 d . . . . .
C87 C 0.5634(2) 0.26631(17) -0.00237(19) 0.0437(10) Uani 1 1 d . . . . .
F35 F 0.6565(7) 0.5168(3) 0.0348(6) 0.102(6) Uani 0.570(16) 1 d . . P B 1
C54 C 0.30958(19) 0.32999(18) 0.2217(2) 0.0461(10) Uani 1 1 d . . . . .
H54 H 0.299722 0.363238 0.245215 0.055 Uiso 1 1 calc R U . . .
C98 C 0.9620(2) 0.10116(17) 0.3197(2) 0.0491(10) Uani 1 1 d . . . . .
C37 C 0.4695(2) 0.04883(18) 0.2966(2) 0.0479(10) Uani 1 1 d . . . . .
C19 C 0.6699(2) -0.00143(16) 0.2719(2) 0.0487(10) Uani 1 1 d . . . . .
H19A H 0.629021 -0.007230 0.289712 0.073 Uiso 1 1 calc R U . . .
H19B H 0.703447 -0.030495 0.290118 0.073 Uiso 1 1 calc R U . . .
H19C H 0.659601 -0.005784 0.224864 0.073 Uiso 1 1 calc R U . . .
C48 C 0.4570(2) 0.43259(18) 0.2062(2) 0.0504(10) Uani 1 1 d . . . . .
H48A H 0.484839 0.448676 0.245125 0.076 Uiso 1 1 calc R U . . .
H48B H 0.418881 0.411661 0.218052 0.076 Uiso 1 1 calc R U . . .
H48C H 0.440495 0.464384 0.176480 0.076 Uiso 1 1 calc R U . . .
C67 C 0.5408(2) -0.09249(18) 0.1079(2) 0.0525(11) Uani 1 1 d . . . . .
C57 C 0.3830(2) 0.29371(19) 0.3208(2) 0.0491(10) Uani 1 1 d . . . . .
C28 C 0.7121(2) 0.40258(17) 0.3404(2) 0.0479(10) Uani 1 1 d . . . . .
C68 C 0.6561(2) 0.0924(2) 0.0690(2) 0.0526(11) Uani 1 1 d . . . . .
C47 C 0.5600(2) 0.42246(18) 0.1589(2) 0.0552(11) Uani 1 1 d . . . . .
H47A H 0.545774 0.454014 0.128081 0.083 Uiso 1 1 calc R U . . .
H47B H 0.588255 0.394992 0.140280 0.083 Uiso 1 1 calc R U . . .
H47C H 0.585532 0.438810 0.198847 0.083 Uiso 1 1 calc R U . . .
C102 C 0.1529(3) 0.0530(5) 0.2488(5) 0.035(3) Uani 0.5 1 d G . P C 1
H102 H 0.108284 0.039586 0.235252 0.042 Uiso 0.5 1 calc R U P C 1
C103 C 0.1934(4) 0.0278(4) 0.3020(5) 0.047(3) Uani 0.5 1 d G . P C 1
H103 H 0.176546 -0.002828 0.324736 0.056 Uiso 0.5 1 calc R U P C 1
C104 C 0.2587(3) 0.0475(4) 0.3218(4) 0.048(2) Uani 0.5 1 d G . P C 1
H104 H 0.286414 0.030322 0.358109 0.058 Uiso 0.5 1 calc R U P C 1
C105 C 0.2834(2) 0.0924(3) 0.2885(4) 0.046(2) Uani 0.5 1 d G . P C 1
H105 H 0.328021 0.105884 0.301999 0.055 Uiso 0.5 1 calc R U P C 1
C106 C 0.2429(3) 0.1176(3) 0.2353(3) 0.039(2) Uani 0.5 1 d G . P C 1
H106 H 0.259760 0.148298 0.212516 0.047 Uiso 0.5 1 calc R U P C 1
C101 C 0.1776(3) 0.0979(3) 0.2155(3) 0.036(2) Uani 0.5 1 d G . P C 1
C17 C 0.7634(2) 0.0676(2) 0.2655(2) 0.0580(12) Uani 1 1 d . . . . .
H17A H 0.757103 0.058530 0.219370 0.087 Uiso 1 1 calc R U . . .
H17B H 0.797113 0.041428 0.289466 0.087 Uiso 1 1 calc R U . . .
H17C H 0.778413 0.108117 0.272555 0.087 Uiso 1 1 calc R U . . .
C49 C 0.4567(2) 0.36519(19) 0.1128(2) 0.0547(11) Uani 1 1 d . . . . .
H49A H 0.418040 0.344645 0.123964 0.082 Uiso 1 1 calc R U . . .
H49B H 0.484061 0.337782 0.093026 0.082 Uiso 1 1 calc R U . . .
H49C H 0.441157 0.396663 0.082354 0.082 Uiso 1 1 calc R U . . .
C97 C 0.8111(3) 0.20641(19) 0.4434(2) 0.0555(12) Uani 1 1 d . . . . .
C58 C 0.2360(3) 0.3702(2) 0.1231(3) 0.0618(13) Uani 1 1 d . . . . .
C18 C 0.7052(2) 0.0719(2) 0.3611(2) 0.0604(12) Uani 1 1 d . . . . .
H18A H 0.722211 0.111598 0.370169 0.091 Uiso 1 1 calc R U . . .
H18B H 0.736824 0.043932 0.385089 0.091 Uiso 1 1 calc R U . . .
H18C H 0.661601 0.067997 0.374466 0.091 Uiso 1 1 calc R U . . .
C125 C 0.1576(3) 0.1914(2) 0.3487(2) 0.0677(14) Uani 1 1 d . . . . .
H12A H 0.123385 0.195173 0.376526 0.081 Uiso 1 1 calc R U . . .
H12B H 0.159469 0.150105 0.335542 0.081 Uiso 1 1 calc R U . . .
F34 F 0.6373(7) 0.4804(3) -0.0601(4) 0.086(4) Uani 0.570(16) 1 d . . P B 1
C127 C 0.1192(2) 0.3262(2) 0.2565(2) 0.0619(12) Uani 1 1 d . . . . .
H12C H 0.074627 0.317506 0.230367 0.074 Uiso 1 1 calc R U . . .
H12D H 0.153313 0.320144 0.229066 0.074 Uiso 1 1 calc R U . . .
C124 C 0.2485(3) 0.1692(2) 0.4323(3) 0.0754(16) Uani 1 1 d . . . . .
H12E H 0.255701 0.130957 0.412855 0.090 Uiso 1 1 calc R U . . .
H12F H 0.216733 0.163631 0.462382 0.090 Uiso 1 1 calc R U . . .
C126 C 0.1398(3) 0.2293(2) 0.2906(2) 0.0674(14) Uani 1 1 d . . . . .
H12G H 0.175554 0.227345 0.264401 0.081 Uiso 1 1 calc R U . . .
H12H H 0.097551 0.215414 0.263757 0.081 Uiso 1 1 calc R U . . .
F20A F 0.2002(6) 0.3497(3) 0.0619(7) 0.076(4) Uani 0.51(2) 1 d . . P A 1
C129 C 0.1968(3) 0.4592(2) 0.3259(3) 0.0718(15) Uani 1 1 d . . . . .
H129 H 0.164271 0.488595 0.312539 0.086 Uiso 1 1 calc R U . . .
C130 C 0.2645(3) 0.4699(2) 0.3636(3) 0.0760(15) Uani 1 1 d . . . . .
H130 H 0.297707 0.493388 0.349526 0.091 Uiso 1 1 calc R U . . .
C131 C 0.3349(3) 0.4510(2) 0.4633(3) 0.0751(15) Uani 1 1 d . . . . .
H13A H 0.338999 0.493042 0.473866 0.090 Uiso 1 1 calc R U . . .
H13B H 0.371522 0.440543 0.440175 0.090 Uiso 1 1 calc R U . . .
C123 C 0.3134(3) 0.1922(3) 0.4681(3) 0.0805(18) Uani 1 1 d . . . . .
H12I H 0.334979 0.162828 0.499484 0.097 Uiso 1 1 calc R U . . .
H12J H 0.343923 0.200624 0.437521 0.097 Uiso 1 1 calc R U . . .
C128 C 0.1211(3) 0.3875(2) 0.2786(3) 0.0754(15) Uani 1 1 d . . . . .
H12K H 0.109407 0.413862 0.241019 0.090 Uiso 1 1 calc R U . . .
H12L H 0.088061 0.393449 0.307288 0.090 Uiso 1 1 calc R U . . .
C122 C 0.3599(3) 0.2665(3) 0.5401(4) 0.107(3) Uani 1 1 d . . . . .
H12M H 0.395953 0.269868 0.514326 0.129 Uiso 1 1 calc R U . . .
H12N H 0.375236 0.239496 0.576361 0.129 Uiso 1 1 calc R U . . .
C132 C 0.3425(3) 0.4181(3) 0.5223(3) 0.097(2) Uani 1 1 d . . . . .
H132 H 0.353043 0.434407 0.564306 0.116 Uiso 1 1 calc R U . . .
C121 C 0.3465(4) 0.3238(3) 0.5653(3) 0.125(3) Uani 1 1 d . . . . .
H12O H 0.307436 0.322035 0.587428 0.150 Uiso 1 1 calc R U . . .
H12P H 0.385838 0.337912 0.596266 0.150 Uiso 1 1 calc R U . . .
C107 C 0.1324(4) 0.1230(3) 0.1579(4) 0.0438(18) Uani 0.5 1 d . . P C 1
H10A H 0.134131 0.098643 0.120002 0.066 Uiso 0.5 1 calc R U P C 1
H10B H 0.147025 0.162642 0.149948 0.066 Uiso 0.5 1 calc R U P C 1
H10C H 0.086303 0.124152 0.165927 0.066 Uiso 0.5 1 calc R U P C 1
F35A F 0.6833(5) 0.5003(4) -0.0164(10) 0.089(6) Uani 0.430(16) 1 d . . P B 2
F36A F 0.6207(10) 0.5152(5) 0.0479(6) 0.099(6) Uani 0.430(16) 1 d . . P B 2
F34A F 0.5788(9) 0.4856(4) -0.0438(9) 0.105(8) Uani 0.430(16) 1 d . . P B 2
F20B F 0.2545(11) 0.3979(9) 0.0883(10) 0.104(7) Uani 0.49(2) 1 d . . P A 2
F21B F 0.2203(9) 0.4096(8) 0.1715(8) 0.074(4) Uani 0.49(2) 1 d . . P A 2
F19B F 0.1741(6) 0.3470(3) 0.1056(12) 0.100(7) Uani 0.49(2) 1 d . . P A 2
C112 C 0.2046(6) 0.1234(4) 0.2033(5) 0.078(3) Uani 0.5 1 d G . P D 2
H112 H 0.206435 0.152642 0.171800 0.094 Uiso 0.5 1 calc R U P D 2
C111 C 0.1439(5) 0.0969(5) 0.2074(5) 0.069(3) Uani 0.5 1 d G . P D 2
H111 H 0.104286 0.107984 0.178683 0.082 Uiso 0.5 1 calc R U P D 2
C116 C 0.1412(5) 0.0541(6) 0.2536(7) 0.074(5) Uani 0.5 1 d G . P D 2
H116 H 0.099746 0.035927 0.256386 0.088 Uiso 0.5 1 calc R U P D 2
C115 C 0.1992(6) 0.0378(6) 0.2957(7) 0.073(5) Uani 0.5 1 d G . P D 2
H115 H 0.197355 0.008528 0.327208 0.088 Uiso 0.5 1 calc R U P D 2
C114 C 0.2599(4) 0.0643(5) 0.2916(6) 0.083(4) Uani 0.5 1 d G . P D 2
H114 H 0.299505 0.053185 0.320327 0.100 Uiso 0.5 1 calc R U P D 2
C113 C 0.2626(4) 0.1071(4) 0.2454(6) 0.084(5) Uani 0.5 1 d G . P D 2
H113 H 0.304046 0.125242 0.242624 0.101 Uiso 0.5 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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'
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
C3 Mn1 C5 88.76(15) . . ?
C3 Mn1 C4 91.61(15) . . ?
C1 Mn1 C3 114.76(15) . . ?
C1 Mn1 C2 115.51(15) . . ?
C1 Mn1 C5 91.83(15) . . ?
C1 Mn1 C4 90.65(16) . . ?
C2 Mn1 C3 129.74(15) . . ?
C2 Mn1 C5 89.70(15) . . ?
C2 Mn1 C4 87.84(15) . . ?
C5 Mn1 C4 177.08(17) . . ?
F27 K1 F38 62.75(7) 4_566 4_566 ?
F18 K1 F38 148.78(9) . 4_566 ?
F18 K1 F27 146.96(9) . 4_566 ?
O4 K1 F38 75.01(8) . 4_566 ?
O4 K1 F27 112.41(9) . 4_566 ?
O4 K1 F18 92.22(9) . . ?
O4 K1 O5 59.97(9) . . ?
O4 K1 O2 120.66(10) . . ?
O4 K1 O6 118.89(10) . . ?
O3 K1 F38 77.42(8) . 4_566 ?
O3 K1 F27 139.41(9) . 4_566 ?
O3 K1 F18 71.55(10) . . ?
O3 K1 O4 60.46(10) . . ?
O3 K1 O5 112.23(10) . . ?
O3 K1 O2 60.65(11) . . ?
O3 K1 O6 153.03(10) . . ?
O3 K1 O1 116.38(13) . . ?
O5 K1 F38 114.15(9) . 4_566 ?
O5 K1 F27 91.90(9) . 4_566 ?
O5 K1 F18 81.45(9) . . ?
O5 K1 O2 157.40(11) . . ?
O5 K1 O6 58.99(10) . . ?
O2 K1 F38 86.15(8) . 4_566 ?
O2 K1 F27 106.90(10) . 4_566 ?
O2 K1 F18 75.96(10) . . ?
O2 K1 O6 116.44(11) . . ?
O6 K1 F38 129.47(9) . 4_566 ?
O6 K1 F27 67.41(9) . 4_566 ?
O6 K1 F18 81.69(10) . . ?
O1 K1 F38 116.60(12) . 4_566 ?
O1 K1 F27 77.93(13) . 4_566 ?
O1 K1 F18 75.76(13) . . ?
O1 K1 O4 167.75(13) . . ?
O1 K1 O5 114.81(11) . . ?
O1 K1 O2 59.25(12) . . ?
O1 K1 O6 57.77(11) . . ?
C87 F38 K1 155.2(2) . 4_665 ?
C68 F27 K1 135.6(3) . 4_665 ?
C57 F18 K1 171.7(3) . . ?
C3 N3 C71 170.8(3) . . ?
C127 O4 K1 117.4(3) . . ?
C127 O4 C126 111.6(4) . . ?
C126 O4 K1 115.6(3) . . ?
C1 N1 C11 170.5(4) . . ?
C2 N2 C41 177.3(4) . . ?
C125 O3 K1 112.6(3) . . ?
C124 O3 K1 116.0(3) . . ?
C124 O3 C125 112.2(4) . . ?
C5 N5 C10 151.7(4) . . ?
C129 O5 K1 115.6(3) . . ?
C129 O5 C128 112.5(4) . . ?
C128 O5 K1 110.7(3) . . ?
C123 O2 K1 112.7(3) . . ?
C122 O2 K1 115.7(3) . . ?
C122 O2 C123 112.7(5) . . ?
C4 N4 C40 146.8(4) . . ?
C130 O6 K1 116.1(3) . . ?
C130 O6 C131 115.0(4) . . ?
C131 O6 K1 116.2(3) . . ?
C71 C76 C91 122.9(3) . . ?
C75 C76 C71 119.9(3) . . ?
C75 C76 C91 117.1(3) . . ?
N3 C71 C76 119.3(3) . . ?
N3 C71 C72 121.8(3) . . ?
C72 C71 C76 118.9(3) . . ?
C82 C81 C72 121.9(3) . . ?
C82 C81 C86 117.7(3) . . ?
C86 C81 C72 120.0(3) . . ?
C71 C72 C81 122.5(3) . . ?
C73 C72 C71 119.2(3) . . ?
C73 C72 C81 118.1(3) . . ?
N3 C3 Mn1 177.3(3) . . ?
C96 C91 C76 119.1(3) . . ?
C96 C91 C92 118.4(3) . . ?
C92 C91 C76 122.3(3) . . ?
N1 C1 Mn1 178.3(3) . . ?
C32 C31 C16 121.6(3) . . ?
C36 C31 C16 120.1(3) . . ?
C36 C31 C32 118.2(3) . . ?
C76 C75 H75 120.3 . . ?
C74 C75 C76 119.3(3) . . ?
C74 C75 H75 120.3 . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.5(3) . . ?
C83 C82 H82 119.7 . . ?
C52 C51 C42 122.2(3) . . ?
C52 C51 C56 117.8(3) . . ?
C56 C51 C42 119.8(3) . . ?
C41 C42 C51 122.6(3) . . ?
C43 C42 C51 118.5(3) . . ?
C43 C42 C41 118.8(3) . . ?
F3 C74 C75 118.5(3) . . ?
F3 C74 C73 119.1(3) . . ?
C73 C74 C75 122.4(3) . . ?
C81 C86 H86 119.5 . . ?
C85 C86 C81 120.9(3) . . ?
C85 C86 H86 119.5 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.1(3) . . ?
C74 C73 H73 120.0 . . ?
N2 C2 Mn1 178.3(3) . . ?
C82 C83 C84 121.2(3) . . ?
C82 C83 C87 118.5(3) . . ?
C84 C83 C87 120.2(3) . . ?
N1 C11 C16 120.3(3) . . ?
N1 C11 C12 120.0(3) . . ?
C16 C11 C12 119.7(3) . . ?
C11 C16 C31 120.9(3) . . ?
C15 C16 C31 119.8(3) . . ?
C15 C16 C11 119.3(3) . . ?
C45 C46 C41 118.8(3) . . ?
C45 C46 C61 118.9(3) . . ?
C41 C46 C61 122.3(3) . . ?
N5 C5 Mn1 179.2(4) . . ?
C11 C12 C21 120.9(3) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 C21 120.1(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
N2 C41 C42 120.1(3) . . ?
N2 C41 C46 120.0(3) . . ?
C42 C41 C46 119.9(3) . . ?
C96 C95 C98 117.9(4) . . ?
C94 C95 C96 120.8(3) . . ?
C94 C95 C98 121.3(3) . . ?
N4 C40 C48 108.8(3) . . ?
N4 C40 C47 107.8(3) . . ?
N4 C40 C49 108.7(3) . . ?
C47 C40 C48 109.3(3) . . ?
C49 C40 C48 110.7(3) . . ?
C49 C40 C47 111.5(3) . . ?
C22 C21 C12 120.2(3) . . ?
C22 C21 C26 118.5(3) . . ?
C26 C21 C12 121.3(3) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C32 C33 C34 121.7(3) . . ?
C32 C33 C37 120.4(3) . . ?
C34 C33 C37 117.9(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C22 C23 C27 118.5(3) . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 C27 120.8(3) . . ?
C91 C96 H96 119.7 . . ?
C95 C96 C91 120.5(3) . . ?
C95 C96 H96 119.7 . . ?
C86 C85 C84 121.1(3) . . ?
C86 C85 C88 119.3(3) . . ?
C84 C85 C88 119.6(3) . . ?
C36 C35 C38 119.0(3) . . ?
C34 C35 C36 121.5(3) . . ?
C34 C35 C38 119.4(3) . . ?
N5 C10 C19 108.6(3) . . ?
N5 C10 C17 107.9(3) . . ?
N5 C10 C18 107.3(3) . . ?
C17 C10 C19 109.9(3) . . ?
C17 C10 C18 111.3(3) . . ?
C18 C10 C19 111.7(3) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(3) . . ?
C44 C43 H43 120.3 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 C28 120.2(3) . . ?
C24 C25 C28 118.9(3) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 120.9(4) . . ?
C55 C56 H56 119.5 . . ?
C33 C34 H34 121.0 . . ?
C35 C34 C33 118.0(3) . . ?
C35 C34 H34 121.0 . . ?
N4 C4 Mn1 176.5(3) . . ?
F2 C44 C43 118.2(3) . . ?
C45 C44 F2 119.1(3) . . ?
C45 C44 C43 122.7(3) . . ?
C52 C53 C57 120.4(4) . . ?
C54 C53 C52 120.9(4) . . ?
C54 C53 C57 118.7(4) . . ?
C83 C84 H84 120.8 . . ?
C85 C84 C83 118.4(3) . . ?
C85 C84 H84 120.8 . . ?
C66 C61 C46 121.8(3) . . ?
C66 C61 C62 118.4(3) . . ?
C62 C61 C46 119.8(3) . . ?
F36 C88 C85 109.6(5) . . ?
F35 C88 C85 115.9(5) . . ?
F35 C88 F36 106.5(7) . . ?
F35 C88 F34 112.6(7) . . ?
F34 C88 C85 110.6(4) . . ?
F34 C88 F36 100.4(6) . . ?
F35A C88 C85 111.6(4) . . ?
F36A C88 C85 111.0(6) . . ?
F36A C88 F35A 98.4(8) . . ?
F34A C88 C85 117.6(5) . . ?
F34A C88 F35A 109.4(9) . . ?
F34A C88 F36A 107.0(10) . . ?
C23 C24 C25 118.7(3) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C95 C94 H94 120.7 . . ?
C95 C94 C93 118.7(3) . . ?
C93 C94 H94 120.7 . . ?
F15 C27 F13 106.0(3) . . ?
F15 C27 C23 113.0(3) . . ?
F14 C27 F15 106.1(3) . . ?
F14 C27 F13 105.6(3) . . ?
F14 C27 C23 113.3(3) . . ?
F13 C27 C23 112.3(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15 120.3 . . ?
F5 C38 C35 112.4(3) . . ?
F6 C38 F5 105.9(3) . . ?
F6 C38 C35 112.6(3) . . ?
F4 C38 F5 106.0(3) . . ?
F4 C38 F6 106.8(3) . . ?
F4 C38 C35 112.6(3) . . ?
C62 C63 C67 120.0(4) . . ?
C64 C63 C62 120.4(4) . . ?
C64 C63 C67 119.6(4) . . ?
C61 C66 H66 119.8 . . ?
C61 C66 C65 120.4(4) . . ?
C65 C66 H66 119.8 . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.2(4) . . ?
C63 C62 H62 119.4 . . ?
F1 C14 C15 118.8(3) . . ?
F1 C14 C13 118.8(3) . . ?
C15 C14 C13 122.3(4) . . ?
C94 C93 C97 119.1(3) . . ?
C92 C93 C94 121.0(4) . . ?
C92 C93 C97 119.7(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C63 C64 H64 120.6 . . ?
C63 C64 C65 118.9(4) . . ?
C65 C64 H64 120.6 . . ?
C56 C55 C54 121.4(4) . . ?
C56 C55 C58 118.6(4) . . ?
C54 C55 C58 119.9(4) . . ?
C66 C65 C64 120.8(4) . . ?
C66 C65 C68 119.7(4) . . ?
C64 C65 C68 119.5(4) . . ?
C91 C92 H92 119.8 . . ?
C93 C92 C91 120.5(3) . . ?
C93 C92 H92 119.8 . . ?
C132 O1 K1 119.9(4) . . ?
C132 O1 C121 115.0(5) . . ?
C121 O1 K1 112.9(4) . . ?
F38 C87 C83 111.2(3) . . ?
F39 C87 F38 106.2(3) . . ?
F39 C87 F37 107.0(3) . . ?
F39 C87 C83 113.0(3) . . ?
F37 C87 F38 106.1(3) . . ?
F37 C87 C83 112.9(3) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 C53 118.5(4) . . ?
C55 C54 H54 120.8 . . ?
F28 C98 F30 105.2(3) . . ?
F28 C98 C95 112.6(3) . . ?
F30 C98 C95 112.8(4) . . ?
F29 C98 F28 106.3(4) . . ?
F29 C98 F30 106.5(4) . . ?
F29 C98 C95 112.8(3) . . ?
F9 C37 C33 110.6(3) . . ?
F7 C37 F9 104.6(3) . . ?
F7 C37 C33 113.7(3) . . ?
F8 C37 F9 105.9(4) . . ?
F8 C37 F7 107.6(4) . . ?
F8 C37 C33 113.8(4) . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C40 C48 H48A 109.5 . . ?
C40 C48 H48B 109.5 . . ?
C40 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
F23 C67 C63 113.0(4) . . ?
F22 C67 F23 104.8(4) . . ?
F22 C67 F24 108.4(4) . . ?
F22 C67 C63 112.4(4) . . ?
F24 C67 F23 104.3(4) . . ?
F24 C67 C63 113.3(4) . . ?
F18 C57 F17 103.6(4) . . ?
F18 C57 C53 112.4(4) . . ?
F17 C57 C53 114.1(3) . . ?
F16 C57 F18 106.1(4) . . ?
F16 C57 F17 106.3(4) . . ?
F16 C57 C53 113.4(4) . . ?
F11 C28 C25 112.0(3) . . ?
F12 C28 F11 105.3(3) . . ?
F12 C28 C25 113.3(4) . . ?
F10 C28 F11 106.3(4) . . ?
F10 C28 F12 105.8(4) . . ?
F10 C28 C25 113.4(4) . . ?
F25 C68 F27 105.2(3) . . ?
F25 C68 F26 106.2(4) . . ?
F25 C68 C65 114.5(3) . . ?
F27 C68 C65 111.7(4) . . ?
F26 C68 F27 106.3(3) . . ?
F26 C68 C65 112.5(3) . . ?
C40 C47 H47A 109.5 . . ?
C40 C47 H47B 109.5 . . ?
C40 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C103 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 C105 120.0 . . ?
C101 C106 H106 120.0 . . ?
C102 C101 C107 118.0(5) . . ?
C106 C101 C102 120.0 . . ?
C106 C101 C107 122.0(5) . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C40 C49 H49A 109.5 . . ?
C40 C49 H49B 109.5 . . ?
C40 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
F33 C97 F32 104.7(4) . . ?
F33 C97 C93 113.3(4) . . ?
F31 C97 F33 106.4(4) . . ?
F31 C97 F32 107.2(4) . . ?
F31 C97 C93 113.6(4) . . ?
F32 C97 C93 111.1(4) . . ?
F21A C58 C55 109.3(8) . . ?
F19A C58 F21A 110.8(11) . . ?
F19A C58 C55 121.0(9) . . ?
F19A C58 F20A 109.5(9) . . ?
F20A C58 F21A 91.0(9) . . ?
F20A C58 C55 111.1(4) . . ?
F20B C58 C55 119.1(11) . . ?
F20B C58 F21B 105.0(14) . . ?
F20B C58 F19B 117.6(13) . . ?
F21B C58 C55 107.5(8) . . ?
F19B C58 C55 107.6(5) . . ?
F19B C58 F21B 97.2(10) . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C125 H12A 110.1 . . ?
O3 C125 H12B 110.1 . . ?
O3 C125 C126 108.1(4) . . ?
H12A C125 H12B 108.4 . . ?
C126 C125 H12A 110.1 . . ?
C126 C125 H12B 110.1 . . ?
O4 C127 H12C 109.6 . . ?
O4 C127 H12D 109.6 . . ?
O4 C127 C128 110.3(4) . . ?
H12C C127 H12D 108.1 . . ?
C128 C127 H12C 109.6 . . ?
C128 C127 H12D 109.6 . . ?
O3 C124 H12E 109.9 . . ?
O3 C124 H12F 109.9 . . ?
O3 C124 C123 109.1(4) . . ?
H12E C124 H12F 108.3 . . ?
C123 C124 H12E 109.9 . . ?
C123 C124 H12F 109.9 . . ?
O4 C126 C125 109.7(4) . . ?
O4 C126 H12G 109.7 . . ?
O4 C126 H12H 109.7 . . ?
C125 C126 H12G 109.7 . . ?
C125 C126 H12H 109.7 . . ?
H12G C126 H12H 108.2 . . ?
O5 C129 H129 124.8 . . ?
O5 C129 C130 110.4(4) . . ?
C130 C129 H129 124.8 . . ?
O6 C130 C129 110.7(4) . . ?
O6 C130 H130 124.6 . . ?
C129 C130 H130 124.6 . . ?
O6 C131 H13A 109.0 . . ?
O6 C131 H13B 109.0 . . ?
O6 C131 C132 112.9(5) . . ?
H13A C131 H13B 107.8 . . ?
C132 C131 H13A 109.0 . . ?
C132 C131 H13B 109.0 . . ?
O2 C123 C124 109.1(4) . . ?
O2 C123 H12I 109.9 . . ?
O2 C123 H12J 109.9 . . ?
C124 C123 H12I 109.9 . . ?
C124 C123 H12J 109.9 . . ?
H12I C123 H12J 108.3 . . ?
O5 C128 C127 108.8(4) . . ?
O5 C128 H12K 109.9 . . ?
O5 C128 H12L 109.9 . . ?
C127 C128 H12K 109.9 . . ?
C127 C128 H12L 109.9 . . ?
H12K C128 H12L 108.3 . . ?
O2 C122 H12M 109.6 . . ?
O2 C122 H12N 109.6 . . ?
O2 C122 C121 110.3(6) . . ?
H12M C122 H12N 108.1 . . ?
C121 C122 H12M 109.6 . . ?
C121 C122 H12N 109.6 . . ?
O1 C132 C131 110.5(5) . . ?
O1 C132 H132 124.8 . . ?
C131 C132 H132 124.8 . . ?
O1 C121 C122 105.4(6) . . ?
O1 C121 H12O 110.7 . . ?
O1 C121 H12P 110.7 . . ?
C122 C121 H12O 110.7 . . ?
C122 C121 H12P 110.7 . . ?
H12O C121 H12P 108.8 . . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C111 C112 H112 120.0 . . ?
C111 C112 C113 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C111 H111 120.0 . . ?
C112 C111 C116 120.0 . . ?
C116 C111 H111 120.0 . . ?
C111 C116 H116 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C116 C115 H115 120.0 . . ?
C116 C115 C114 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
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
Mn1 C3 1.838(4) . ?
Mn1 C1 1.811(4) . ?
Mn1 C2 1.828(4) . ?
Mn1 C5 1.873(4) . ?
Mn1 C4 1.877(4) . ?
K1 F38 3.165(3) 4_566 ?
K1 F27 3.036(3) 4_566 ?
K1 F18 2.909(3) . ?
K1 O4 2.815(3) . ?
K1 O3 2.765(3) . ?
K1 O5 2.818(3) . ?
K1 O2 2.821(3) . ?
K1 O6 2.837(3) . ?
K1 O1 2.781(4) . ?
F3 C74 1.368(4) . ?
F15 C27 1.341(4) . ?
F5 C38 1.344(4) . ?
F38 C87 1.345(5) . ?
F2 C44 1.372(4) . ?
F6 C38 1.338(5) . ?
F28 C98 1.330(5) . ?
F39 C87 1.329(5) . ?
F1 C14 1.366(4) . ?
F37 C87 1.333(4) . ?
F9 C37 1.325(5) . ?
F14 C27 1.334(4) . ?
F11 C28 1.330(4) . ?
F4 C38 1.331(5) . ?
F13 C27 1.343(5) . ?
F25 C68 1.322(5) . ?
F27 C68 1.348(5) . ?
F33 C97 1.329(5) . ?
F18 C57 1.323(5) . ?
F30 C98 1.332(5) . ?
N3 C71 1.357(4) . ?
N3 C3 1.209(4) . ?
F31 C97 1.307(6) . ?
F23 C67 1.318(5) . ?
O4 C127 1.416(5) . ?
O4 C126 1.424(5) . ?
F26 C68 1.334(5) . ?
N1 C1 1.210(5) . ?
N1 C11 1.354(5) . ?
N2 C2 1.203(5) . ?
N2 C41 1.363(5) . ?
F7 C37 1.316(5) . ?
F17 C57 1.326(5) . ?
F21A C58 1.458(15) . ?
O3 C125 1.425(6) . ?
O3 C124 1.423(6) . ?
F12 C28 1.324(5) . ?
N5 C5 1.182(5) . ?
N5 C10 1.446(5) . ?
F10 C28 1.318(5) . ?
O5 C129 1.380(6) . ?
O5 C128 1.443(6) . ?
O2 C123 1.419(7) . ?
O2 C122 1.419(7) . ?
F22 C67 1.303(5) . ?
N4 C40 1.447(5) . ?
N4 C4 1.191(5) . ?
O6 C130 1.388(6) . ?
O6 C131 1.406(6) . ?
C76 C71 1.422(5) . ?
C76 C91 1.484(5) . ?
C76 C75 1.395(5) . ?
F19A C58 1.196(15) . ?
F32 C97 1.337(5) . ?
C71 C72 1.421(5) . ?
C81 C72 1.485(5) . ?
C81 C82 1.403(5) . ?
C81 C86 1.409(5) . ?
C72 C73 1.396(5) . ?
F24 C67 1.311(5) . ?
C91 C96 1.394(5) . ?
C91 C92 1.394(5) . ?
C31 C16 1.488(5) . ?
C31 C32 1.399(5) . ?
C31 C36 1.397(5) . ?
F8 C37 1.298(5) . ?
C75 H75 0.9500 . ?
C75 C74 1.373(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.389(5) . ?
C51 C42 1.478(5) . ?
C51 C52 1.403(5) . ?
C51 C56 1.404(5) . ?
C42 C41 1.422(5) . ?
C42 C43 1.400(5) . ?
C74 C73 1.371(5) . ?
C86 H86 0.9500 . ?
C86 C85 1.383(5) . ?
C73 H73 0.9500 . ?
F29 C98 1.321(5) . ?
C83 C84 1.394(5) . ?
C83 C87 1.504(5) . ?
C11 C16 1.420(5) . ?
C11 C12 1.421(5) . ?
C16 C15 1.396(5) . ?
C46 C45 1.393(5) . ?
C46 C41 1.425(5) . ?
C46 C61 1.487(5) . ?
C12 C21 1.490(5) . ?
C12 C13 1.383(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.362(5) . ?
C95 C96 1.394(5) . ?
C95 C94 1.371(5) . ?
C95 C98 1.495(5) . ?
C40 C48 1.523(5) . ?
C40 C47 1.524(5) . ?
C40 C49 1.518(6) . ?
C21 C22 1.385(5) . ?
C21 C26 1.398(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.384(5) . ?
C33 C32 1.381(5) . ?
C33 C34 1.392(5) . ?
C33 C37 1.509(5) . ?
C32 H32 0.9500 . ?
F16 C57 1.301(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(5) . ?
C23 C24 1.381(5) . ?
C23 C27 1.496(5) . ?
C96 H96 0.9500 . ?
C85 C84 1.386(5) . ?
C85 C88 1.506(5) . ?
C35 C36 1.391(5) . ?
C35 C34 1.376(5) . ?
C35 C38 1.504(5) . ?
C10 C19 1.527(5) . ?
C10 C17 1.518(5) . ?
C10 C18 1.527(6) . ?
C36 H36 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.379(6) . ?
F36 C88 1.354(9) . ?
C25 C24 1.391(5) . ?
C25 C28 1.490(5) . ?
C56 H56 0.9500 . ?
C56 C55 1.375(5) . ?
C34 H34 0.9500 . ?
C53 C54 1.390(6) . ?
C53 C57 1.491(6) . ?
C84 H84 0.9500 . ?
C61 C66 1.390(5) . ?
C61 C62 1.395(5) . ?
C88 F35 1.238(8) . ?
C88 F34 1.330(7) . ?
C88 F35A 1.357(9) . ?
C88 F36A 1.345(12) . ?
C88 F34A 1.239(10) . ?
C24 H24 0.9500 . ?
C94 H94 0.9500 . ?
C94 C93 1.397(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.371(6) . ?
C63 C62 1.386(5) . ?
C63 C64 1.385(6) . ?
C63 C67 1.494(6) . ?
C66 H66 0.9500 . ?
C66 C65 1.390(5) . ?
C62 H62 0.9500 . ?
C14 C13 1.378(6) . ?
C93 C92 1.377(5) . ?
C93 C97 1.492(6) . ?
C13 H13 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.393(6) . ?
C55 C54 1.382(6) . ?
C55 C58 1.512(6) . ?
C65 C68 1.494(6) . ?
C92 H92 0.9500 . ?
O1 C132 1.330(8) . ?
O1 C121 1.444(7) . ?
C54 H54 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C102 H102 0.9500 . ?
C102 C103 1.3900 . ?
C102 C101 1.3900 . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 C105 1.3900 . ?
C105 H105 0.9500 . ?
C105 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C101 1.3900 . ?
C101 C107 1.498(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C58 F20A 1.438(10) . ?
C58 F20B 1.086(19) . ?
C58 F21B 1.440(17) . ?
C58 F19B 1.352(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C125 H12A 0.9900 . ?
C125 H12B 0.9900 . ?
C125 C126 1.492(7) . ?
C127 H12C 0.9900 . ?
C127 H12D 0.9900 . ?
C127 C128 1.479(7) . ?
C124 H12E 0.9900 . ?
C124 H12F 0.9900 . ?
C124 C123 1.491(8) . ?
C126 H12G 0.9900 . ?
C126 H12H 0.9900 . ?
C129 H129 0.9500 . ?
C129 C130 1.478(8) . ?
C130 H130 0.9500 . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C131 C132 1.438(8) . ?
C123 H12I 0.9900 . ?
C123 H12J 0.9900 . ?
C128 H12K 0.9900 . ?
C128 H12L 0.9900 . ?
C122 H12M 0.9900 . ?
C122 H12N 0.9900 . ?
C122 C121 1.460(11) . ?
C132 H132 0.9500 . ?
C121 H12O 0.9900 . ?
C121 H12P 0.9900 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C112 H112 0.9500 . ?
C112 C111 1.3900 . ?
C112 C113 1.3900 . ?
C111 H111 0.9500 . ?
C111 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C115 1.3900 . ?
C115 H115 0.9500 . ?
C115 C114 1.3900 . ?
C114 H114 0.9500 . ?
C114 C113 1.3900 . ?
C113 H113 0.9500 . ?
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
K1 F38 C87 F39 -145.8(4) 4_665 . . . ?
K1 F38 C87 F37 100.5(5) 4_665 . . . ?
K1 F38 C87 C83 -22.5(7) 4_665 . . . ?
K1 F27 C68 F25 30.5(5) 4_665 . . . ?
K1 F27 C68 F26 -81.8(4) 4_665 . . . ?
K1 F27 C68 C65 155.3(3) 4_665 . . . ?
K1 O4 C127 C128 -34.8(5) . . . . ?
K1 O4 C126 C125 38.4(5) . . . . ?
K1 O3 C125 C126 58.1(4) . . . . ?
K1 O3 C124 C123 -46.0(5) . . . . ?
K1 O5 C129 C130 48.9(5) . . . . ?
K1 O5 C128 C127 -59.0(5) . . . . ?
K1 O2 C123 C124 -51.2(4) . . . . ?
K1 O2 C122 C121 40.3(7) . . . . ?
K1 O6 C130 C129 42.7(5) . . . . ?
K1 O6 C131 C132 -36.9(6) . . . . ?
K1 O1 C132 C131 -46.7(7) . . . . ?
K1 O1 C121 C122 60.2(7) . . . . ?
F3 C74 C73 C72 178.8(3) . . . . ?
F1 C14 C13 C12 179.6(4) . . . . ?
N3 C71 C72 C81 -8.8(5) . . . . ?
N3 C71 C72 C73 174.9(3) . . . . ?
O4 C127 C128 O5 63.1(5) . . . . ?
N1 C11 C16 C31 -3.2(5) . . . . ?
N1 C11 C16 C15 178.4(3) . . . . ?
N1 C11 C12 C21 1.0(5) . . . . ?
N1 C11 C12 C13 179.8(3) . . . . ?
O3 C125 C126 O4 -64.5(5) . . . . ?
O3 C124 C123 O2 65.2(5) . . . . ?
O5 C129 C130 O6 -61.3(6) . . . . ?
O2 C122 C121 O1 -66.2(7) . . . . ?
O6 C131 C132 O1 54.5(7) . . . . ?
C76 C71 C72 C81 171.1(3) . . . . ?
C76 C71 C72 C73 -5.2(5) . . . . ?
C76 C91 C96 C95 174.3(3) . . . . ?
C76 C91 C92 C93 -171.6(3) . . . . ?
C76 C75 C74 F3 178.9(3) . . . . ?
C76 C75 C74 C73 -2.9(5) . . . . ?
C71 C76 C91 C96 129.4(4) . . . . ?
C71 C76 C91 C92 -56.1(5) . . . . ?
C71 C76 C75 C74 1.1(5) . . . . ?
C71 C72 C73 C74 3.5(5) . . . . ?
C81 C72 C73 C74 -172.9(3) . . . . ?
C81 C82 C83 C84 -1.8(5) . . . . ?
C81 C82 C83 C87 175.1(3) . . . . ?
C81 C86 C85 C84 -0.5(5) . . . . ?
C81 C86 C85 C88 -179.1(3) . . . . ?
C72 C81 C82 C83 -171.4(3) . . . . ?
C72 C81 C86 C85 172.7(3) . . . . ?
C91 C76 C71 N3 1.3(5) . . . . ?
C91 C76 C71 C72 -178.7(3) . . . . ?
C91 C76 C75 C74 -177.4(3) . . . . ?
C31 C16 C15 C14 -177.3(4) . . . . ?
C75 C76 C71 N3 -177.2(3) . . . . ?
C75 C76 C71 C72 2.9(5) . . . . ?
C75 C76 C91 C96 -52.1(4) . . . . ?
C75 C76 C91 C92 122.4(4) . . . . ?
C75 C74 C73 C72 0.5(5) . . . . ?
C82 C81 C72 C71 -38.6(5) . . . . ?
C82 C81 C72 C73 137.7(3) . . . . ?
C82 C81 C86 C85 -0.6(5) . . . . ?
C82 C83 C84 C85 0.7(5) . . . . ?
C82 C83 C87 F38 -55.6(5) . . . . ?
C82 C83 C87 F39 63.7(5) . . . . ?
C82 C83 C87 F37 -174.8(3) . . . . ?
C51 C42 C41 N2 -4.9(5) . . . . ?
C51 C42 C41 C46 174.5(3) . . . . ?
C51 C42 C43 C44 -174.4(3) . . . . ?
C51 C52 C53 C54 -2.1(5) . . . . ?
C51 C52 C53 C57 177.8(3) . . . . ?
C51 C56 C55 C54 -1.1(6) . . . . ?
C51 C56 C55 C58 177.2(4) . . . . ?
C42 C51 C52 C53 -172.9(3) . . . . ?
C42 C51 C56 C55 174.6(3) . . . . ?
C42 C43 C44 F2 178.6(3) . . . . ?
C42 C43 C44 C45 -0.9(6) . . . . ?
C86 C81 C72 C71 148.5(3) . . . . ?
C86 C81 C72 C73 -35.2(5) . . . . ?
C86 C81 C82 C83 1.7(5) . . . . ?
C86 C85 C84 C83 0.4(5) . . . . ?
C86 C85 C88 F36 -140.3(6) . . . . ?
C86 C85 C88 F35 -19.8(11) . . . . ?
C86 C85 C88 F34 109.9(8) . . . . ?
C86 C85 C88 F35A 49.0(11) . . . . ?
C86 C85 C88 F36A -59.7(10) . . . . ?
C86 C85 C88 F34A 176.6(15) . . . . ?
C11 C16 C15 C14 1.2(6) . . . . ?
C11 C12 C21 C22 132.3(4) . . . . ?
C11 C12 C21 C26 -49.1(5) . . . . ?
C11 C12 C13 C14 2.5(6) . . . . ?
C16 C31 C32 C33 -176.5(3) . . . . ?
C16 C31 C36 C35 177.5(3) . . . . ?
C16 C11 C12 C21 -179.8(3) . . . . ?
C16 C11 C12 C13 -1.0(5) . . . . ?
C16 C15 C14 F1 178.6(4) . . . . ?
C16 C15 C14 C13 0.3(6) . . . . ?
C46 C45 C44 F2 178.2(3) . . . . ?
C46 C45 C44 C43 -2.3(6) . . . . ?
C46 C61 C66 C65 -176.5(3) . . . . ?
C46 C61 C62 C63 176.8(3) . . . . ?
C5 N5 C10 C19 158.2(7) . . . . ?
C5 N5 C10 C17 -82.7(8) . . . . ?
C5 N5 C10 C18 37.3(9) . . . . ?
C12 C11 C16 C31 177.6(3) . . . . ?
C12 C11 C16 C15 -0.8(5) . . . . ?
C12 C21 C22 C23 179.4(3) . . . . ?
C12 C21 C26 C25 -177.4(3) . . . . ?
C45 C46 C41 N2 179.9(3) . . . . ?
C45 C46 C41 C42 0.5(5) . . . . ?
C45 C46 C61 C66 135.0(4) . . . . ?
C45 C46 C61 C62 -42.1(5) . . . . ?
C41 C42 C43 C44 3.8(5) . . . . ?
C41 C46 C45 C44 2.4(5) . . . . ?
C41 C46 C61 C66 -43.8(5) . . . . ?
C41 C46 C61 C62 139.1(4) . . . . ?
C95 C94 C93 C92 1.1(6) . . . . ?
C95 C94 C93 C97 -174.4(4) . . . . ?
C21 C12 C13 C14 -178.7(4) . . . . ?
C21 C22 C23 C24 -1.8(6) . . . . ?
C21 C22 C23 C27 177.4(3) . . . . ?
C21 C26 C25 C24 -2.3(6) . . . . ?
C21 C26 C25 C28 177.7(4) . . . . ?
C22 C21 C26 C25 1.2(5) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C22 C23 C27 F15 -172.3(3) . . . . ?
C22 C23 C27 F14 67.0(5) . . . . ?
C22 C23 C27 F13 -52.5(5) . . . . ?
C26 C21 C22 C23 0.8(5) . . . . ?
C26 C25 C24 C23 1.4(6) . . . . ?
C26 C25 C28 F11 -140.0(4) . . . . ?
C26 C25 C28 F12 -20.9(5) . . . . ?
C26 C25 C28 F10 99.7(5) . . . . ?
C32 C31 C16 C11 -46.4(5) . . . . ?
C32 C31 C16 C15 132.1(4) . . . . ?
C32 C31 C36 C35 0.6(5) . . . . ?
C32 C33 C34 C35 0.8(5) . . . . ?
C32 C33 C37 F9 -118.1(4) . . . . ?
C32 C33 C37 F7 -0.8(5) . . . . ?
C32 C33 C37 F8 122.8(5) . . . . ?
C52 C51 C42 C41 -43.0(5) . . . . ?
C52 C51 C42 C43 135.2(4) . . . . ?
C52 C51 C56 C55 -0.2(5) . . . . ?
C52 C53 C54 C55 0.8(6) . . . . ?
C52 C53 C57 F18 -128.4(4) . . . . ?
C52 C53 C57 F17 -10.8(5) . . . . ?
C52 C53 C57 F16 111.1(5) . . . . ?
C96 C91 C92 C93 2.9(5) . . . . ?
C96 C95 C94 C93 1.4(5) . . . . ?
C96 C95 C98 F28 -68.9(5) . . . . ?
C96 C95 C98 F30 172.1(3) . . . . ?
C96 C95 C98 F29 51.4(5) . . . . ?
C36 C31 C16 C11 136.8(4) . . . . ?
C36 C31 C16 C15 -44.8(5) . . . . ?
C36 C31 C32 C33 0.4(5) . . . . ?
C36 C35 C34 C33 0.1(5) . . . . ?
C36 C35 C38 F5 -88.7(4) . . . . ?
C36 C35 C38 F6 151.8(3) . . . . ?
C36 C35 C38 F4 30.9(5) . . . . ?
C43 C42 C41 N2 177.0(3) . . . . ?
C43 C42 C41 C46 -3.6(5) . . . . ?
C56 C51 C42 C41 142.5(3) . . . . ?
C56 C51 C42 C43 -39.4(5) . . . . ?
C56 C51 C52 C53 1.7(5) . . . . ?
C56 C55 C54 C53 0.8(6) . . . . ?
C56 C55 C58 F21A -84.7(7) . . . . ?
C56 C55 C58 F19A 144.9(13) . . . . ?
C56 C55 C58 F20A 14.3(10) . . . . ?
C56 C55 C58 F20B -71.6(16) . . . . ?
C56 C55 C58 F21B 169.4(9) . . . . ?
C56 C55 C58 F19B 65.6(14) . . . . ?
C34 C33 C32 C31 -1.1(5) . . . . ?
C34 C33 C37 F9 59.8(5) . . . . ?
C34 C33 C37 F7 177.1(4) . . . . ?
C34 C33 C37 F8 -59.2(5) . . . . ?
C34 C35 C36 C31 -0.8(5) . . . . ?
C34 C35 C38 F5 87.7(4) . . . . ?
C34 C35 C38 F6 -31.8(5) . . . . ?
C34 C35 C38 F4 -152.6(4) . . . . ?
C4 N4 C40 C48 173.4(6) . . . . ?
C4 N4 C40 C47 -68.2(7) . . . . ?
C4 N4 C40 C49 52.8(7) . . . . ?
C84 C83 C87 F38 121.3(4) . . . . ?
C84 C83 C87 F39 -119.4(4) . . . . ?
C84 C83 C87 F37 2.2(5) . . . . ?
C84 C85 C88 F36 41.1(7) . . . . ?
C84 C85 C88 F35 161.6(10) . . . . ?
C84 C85 C88 F34 -68.7(9) . . . . ?
C84 C85 C88 F35A -129.7(11) . . . . ?
C84 C85 C88 F36A 121.6(10) . . . . ?
C84 C85 C88 F34A -2.0(15) . . . . ?
C61 C46 C45 C44 -176.4(3) . . . . ?
C61 C46 C41 N2 -1.3(5) . . . . ?
C61 C46 C41 C42 179.3(3) . . . . ?
C61 C66 C65 C64 -1.1(6) . . . . ?
C61 C66 C65 C68 176.8(4) . . . . ?
C88 C85 C84 C83 179.0(3) . . . . ?
C24 C23 C27 F15 6.9(5) . . . . ?
C24 C23 C27 F14 -113.8(4) . . . . ?
C24 C23 C27 F13 126.7(4) . . . . ?
C24 C25 C28 F11 40.1(5) . . . . ?
C24 C25 C28 F12 159.1(4) . . . . ?
C24 C25 C28 F10 -80.2(5) . . . . ?
C94 C95 C96 C91 -1.8(5) . . . . ?
C94 C95 C98 F28 110.2(4) . . . . ?
C94 C95 C98 F30 -8.8(5) . . . . ?
C94 C95 C98 F29 -129.5(4) . . . . ?
C94 C93 C92 C91 -3.3(6) . . . . ?
C94 C93 C97 F33 -24.7(6) . . . . ?
C94 C93 C97 F31 -146.3(4) . . . . ?
C94 C93 C97 F32 92.7(5) . . . . ?
C27 C23 C24 C25 -178.5(3) . . . . ?
C15 C14 C13 C12 -2.2(7) . . . . ?
C38 C35 C36 C31 175.5(3) . . . . ?
C38 C35 C34 C33 -176.2(3) . . . . ?
C63 C64 C65 C66 1.3(6) . . . . ?
C63 C64 C65 C68 -176.5(4) . . . . ?
C66 C61 C62 C63 -0.3(6) . . . . ?
C66 C65 C68 F25 29.7(6) . . . . ?
C66 C65 C68 F27 -89.6(5) . . . . ?
C66 C65 C68 F26 151.0(4) . . . . ?
C62 C61 C66 C65 0.6(5) . . . . ?
C62 C63 C64 C65 -1.1(6) . . . . ?
C62 C63 C67 F23 33.2(6) . . . . ?
C62 C63 C67 F22 -85.2(5) . . . . ?
C62 C63 C67 F24 151.5(4) . . . . ?
C13 C12 C21 C22 -46.5(5) . . . . ?
C13 C12 C21 C26 132.1(4) . . . . ?
C64 C63 C62 C61 0.6(6) . . . . ?
C64 C63 C67 F23 -149.9(4) . . . . ?
C64 C63 C67 F22 91.7(5) . . . . ?
C64 C63 C67 F24 -31.6(6) . . . . ?
C64 C65 C68 F25 -152.4(4) . . . . ?
C64 C65 C68 F27 88.2(5) . . . . ?
C64 C65 C68 F26 -31.1(6) . . . . ?
C92 C91 C96 C95 -0.4(5) . . . . ?
C92 C93 C97 F33 159.7(4) . . . . ?
C92 C93 C97 F31 38.1(6) . . . . ?
C92 C93 C97 F32 -82.8(5) . . . . ?
C87 C83 C84 C85 -176.1(3) . . . . ?
C54 C53 C57 F18 51.5(5) . . . . ?
C54 C53 C57 F17 169.1(4) . . . . ?
C54 C53 C57 F16 -69.0(5) . . . . ?
C54 C55 C58 F21A 93.7(7) . . . . ?
C54 C55 C58 F19A -36.8(14) . . . . ?
C54 C55 C58 F20A -167.3(9) . . . . ?
C54 C55 C58 F20B 106.8(17) . . . . ?
C54 C55 C58 F21B -12.2(10) . . . . ?
C54 C55 C58 F19B -116.0(13) . . . . ?
C98 C95 C96 C91 177.4(3) . . . . ?
C98 C95 C94 C93 -177.7(4) . . . . ?
C37 C33 C32 C31 176.7(3) . . . . ?
C37 C33 C34 C35 -177.0(3) . . . . ?
C67 C63 C62 C61 177.5(4) . . . . ?
C67 C63 C64 C65 -178.0(4) . . . . ?
C57 C53 C54 C55 -179.1(4) . . . . ?
C28 C25 C24 C23 -178.7(4) . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C102 C101 C106 0.0 . . . . ?
C103 C102 C101 C107 179.0(8) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C105 C106 C101 C102 0.0 . . . . ?
C105 C106 C101 C107 -179.0(8) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C97 C93 C92 C91 172.2(4) . . . . ?
C58 C55 C54 C53 -177.5(4) . . . . ?
C125 O3 C124 C123 -177.4(4) . . . . ?
C127 O4 C126 C125 176.1(4) . . . . ?
C124 O3 C125 C126 -168.8(4) . . . . ?
C126 O4 C127 C128 -171.7(4) . . . . ?
C129 O5 C128 C127 170.1(4) . . . . ?
C130 O6 C131 C132 -177.3(5) . . . . ?
C131 O6 C130 C129 -176.9(4) . . . . ?
C123 O2 C122 C121 172.0(5) . . . . ?
C128 O5 C129 C130 177.4(5) . . . . ?
C122 O2 C123 C124 175.6(4) . . . . ?
C132 O1 C121 C122 -157.1(6) . . . . ?
C121 O1 C132 C131 173.4(6) . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C111 C116 C115 C114 0.0 . . . . ?
C116 C115 C114 C113 0.0 . . . . ?
C115 C114 C113 C112 0.0 . . . . ?
C113 C112 C111 C116 0.0 . . . . ?
