# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Na4Mn3F(tfa)9
_database_code_depnum_ccdc_archive 'CCDC 1853032'
loop_
_audit_author_name
_audit_author_address
'Leopoldo Suescun'
;Cryssmat-Lab/DETEMA, Facultad de Quimica, Universidad de la Republica
Uruguay
;
_audit_update_record             
;
2018-07-02 deposited with the CCDC.	2022-11-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_Na4Mn3Ftfa9         
;
PROBLEM:  Non-Solvent Resd 1   F   Ueq(max)/Ueq(min) Range        6.4 Ratio 
RESPONSE: The structure contains one F atom bonded to three Mn cations in the 
center of gravity of the main anionic unit and F atoms in trifluoroacetate 
anions showing significant rotational disorder  therefore the ratio of Ueq for 
the central F and TFA F is large.
;
_vrf_PLAT213_Na4Mn3Ftfa9         
;
PROBLEM: Atom F1A             has ADP max/min Ratio .....        3.4 prolat
RESPONSE: Most CF3 moieties show rotational disorder, some were modeled as
split positions but in some cases this was not possible but elongated ADPs of
F atoms are observed.
;
_vrf_PLAT241_Na4Mn3Ftfa9         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        F1A Check 
RESPONSE: Rotational disorder of CF3 moieties make some F atoms show 
large Ueq parameters compared to ordered C atoms.
;
_vrf_PLAT242_Na4Mn3Ftfa9         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Na4 Check 
RESPONSE: Rotational disorder of CF3 moieties make some F atoms show 
large Ueq parameters compared to coordinated Na cations.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' (Na 1+)4, (Mn 2+)3, F 1-, (C2 O2 F3 1-)9 '
_chemical_formula_sum            'C18 F28 Mn3 Na4 O18'
_chemical_formula_weight         1292.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   15.7531(18)
_cell_length_b                   12.4721(13)
_cell_length_c                   20.867(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.246(6)
_cell_angle_gamma                90
_cell_volume                     3893.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2007
_cell_measurement_theta_min      3.923
_cell_measurement_theta_max      29.28

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_F_000             2492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.379
_exptl_crystal_size_min          0.346
_exptl_absorpt_coefficient_mu    1.208
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'ω and \j scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            239117
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.426
_diffrn_reflns_theta_max         30.782
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12053
_reflns_number_gt                9311
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+4.5239P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12053
_refine_ls_number_parameters     705
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
F1 F 0.62258(7) 0.44442(8) 0.35648(5) 0.0137(2) Uani 1 1 d . . . . .
Mn1 Mn 0.63509(2) 0.61541(2) 0.37578(2) 0.01325(6) Uani 1 1 d . . . . .
Mn2 Mn 0.63442(2) 0.32876(2) 0.43257(2) 0.01236(6) Uani 1 1 d . . . . .
Mn3 Mn 0.59855(2) 0.38570(2) 0.25877(2) 0.01377(6) Uani 1 1 d . . . . .
Na1 Na 0.74356(5) 0.80787(7) 0.30543(4) 0.01976(16) Uani 1 1 d . . . . .
Na2 Na 0.53421(5) 0.73368(7) 0.51495(5) 0.02555(18) Uani 1 1 d . . . . .
Na3 Na 0.37350(5) 0.37324(7) 0.16757(4) 0.02185(17) Uani 1 1 d . . . . .
Na4 Na 0.84982(5) 0.26200(7) 0.51460(4) 0.02098(17) Uani 1 1 d . . . . .
O1A O 0.65900(9) 0.78295(11) 0.37814(7) 0.0169(3) Uani 1 1 d . . . . .
O2A O 0.62092(11) 0.82241(12) 0.47023(8) 0.0267(3) Uani 1 1 d . . . . .
C1A C 0.64883(13) 0.84358(16) 0.42353(10) 0.0192(4) Uani 1 1 d . . . . .
C2A C 0.6751(2) 0.96125(19) 0.41834(14) 0.0376(6) Uani 1 1 d . . . . .
F1A F 0.71550(14) 0.97623(12) 0.37175(9) 0.0592(5) Uani 1 1 d . . . . .
F2A F 0.60568(17) 1.02404(14) 0.40313(15) 0.0869(8) Uani 1 1 d . . . . .
F3A F 0.73057(17) 0.99649(16) 0.47586(10) 0.0779(7) Uani 1 1 d . . . . .
O1B O 0.62016(9) 0.22883(11) 0.51212(6) 0.0163(3) Uani 1 1 d . . . . .
O2B O 0.76106(9) 0.19011(11) 0.57375(7) 0.0188(3) Uani 1 1 d . . . . .
C1B C 0.67920(12) 0.18728(15) 0.56052(9) 0.0150(3) Uani 1 1 d . . . . .
C2B C 0.64193(13) 0.12238(18) 0.60857(10) 0.0222(4) Uani 1 1 d . . . . .
F1B F 0.58241(11) 0.17752(14) 0.62740(9) 0.0518(5) Uani 1 1 d . . . . .
F2B F 0.70598(10) 0.09407(14) 0.66444(7) 0.0418(4) Uani 1 1 d . . . . .
F3B F 0.60288(13) 0.03404(13) 0.57951(8) 0.0534(5) Uani 1 1 d . . . . .
O1C O 0.60294(9) 0.34852(11) 0.16066(6) 0.0170(3) Uani 1 1 d . . . . .
O2C O 0.45929(9) 0.32310(12) 0.09995(7) 0.0220(3) Uani 1 1 d . . . . .
C1C C 0.53998(13) 0.32673(17) 0.10874(9) 0.0192(4) Uani 1 1 d . U . . .
C2C C 0.56745(15) 0.2958(2) 0.04706(11) 0.0255(5) Uani 0.888(3) 1 d D . P A 1
F1C F 0.54880(13) 0.37489(16) 0.00272(9) 0.0414(5) Uani 0.888(3) 1 d D . P A 1
F2C F 0.65292(12) 0.2718(2) 0.06213(10) 0.0483(7) Uani 0.888(3) 1 d D . P A 1
F3C F 0.52190(11) 0.20880(14) 0.01675(8) 0.0391(5) Uani 0.888(3) 1 d D . P A 1
C3C C 0.5754(8) 0.3674(11) 0.0450(7) 0.034(2) Uani 0.112(3) 1 d D U P A 2
F4C F 0.5873(10) 0.4703(10) 0.0360(7) 0.058(3) Uani 0.112(3) 1 d D U P A 2
F5C F 0.5179(10) 0.3271(15) -0.0096(8) 0.067(4) Uani 0.112(3) 1 d D U P A 2
F6C F 0.6544(9) 0.3199(12) 0.0520(9) 0.038(3) Uani 0.112(3) 1 d D U P A 2
O1D O 0.53042(9) 0.64380(11) 0.28226(7) 0.0196(3) Uani 1 1 d . . . . .
O2D O 0.49145(9) 0.49648(11) 0.21822(7) 0.0195(3) Uani 1 1 d . . . . .
C1D C 0.48214(12) 0.59096(16) 0.23562(9) 0.0170(4) Uani 1 1 d . . . . .
C2D C 0.39840(15) 0.6469(2) 0.18967(13) 0.0330(5) Uani 1 1 d . U . . .
F1D F 0.33214(10) 0.57721(14) 0.16538(10) 0.0536(5) Uani 1 1 d . U . . .
F2D F 0.41529(14) 0.68759(19) 0.13669(11) 0.0810(7) Uani 1 1 d . U . . .
F3D F 0.36831(13) 0.72207(17) 0.21945(12) 0.0830(8) Uani 1 1 d . U . . .
O1E O 0.73540(10) 0.58582(11) 0.47106(7) 0.0205(3) Uani 1 1 d . . . . .
O2E O 0.75057(9) 0.40955(11) 0.49415(7) 0.0185(3) Uani 1 1 d . . . . .
C1E C 0.77177(13) 0.50664(16) 0.50298(9) 0.0181(4) Uani 1 1 d . U . . .
C2E C 0.85577(16) 0.52545(18) 0.56324(12) 0.0312(5) Uani 0.881(5) 1 d D . P B 1
F1E F 0.89057(16) 0.61822(16) 0.56659(11) 0.0553(7) Uani 0.881(5) 1 d D . P B 1
F2E F 0.83907(16) 0.5095(3) 0.62058(9) 0.0812(12) Uani 0.881(5) 1 d D . P B 1
F3E F 0.91752(14) 0.4531(2) 0.56169(19) 0.0859(12) Uani 0.881(5) 1 d D . P B 1
C3E C 0.85577(16) 0.52545(18) 0.56324(12) 0.0312(5) Uani 0.119(5) 1 d D U P B 2
F4E F 0.8915(8) 0.4422(7) 0.5950(6) 0.033(2) Uani 0.119(5) 1 d D U P B 2
F5E F 0.8397(9) 0.5894(11) 0.6081(6) 0.057(4) Uani 0.119(5) 1 d D U P B 2
F6E F 0.9138(7) 0.5751(14) 0.5385(7) 0.063(4) Uani 0.119(5) 1 d D U P B 2
O1F O 0.73611(9) 0.23918(11) 0.40549(7) 0.0183(3) Uani 1 1 d . . . . .
O2F O 0.69581(9) 0.24996(12) 0.29257(7) 0.0204(3) Uani 1 1 d . . . . .
C1F C 0.74814(12) 0.23236(16) 0.34934(9) 0.0172(4) Uani 1 1 d . . . . .
C2F C 0.84376(14) 0.19987(18) 0.35256(10) 0.0235(4) Uani 1 1 d . . . . .
F1F F 0.86688(9) 0.23960(14) 0.30120(7) 0.0400(4) Uani 1 1 d . . . . .
F2F F 0.90258(9) 0.23774(18) 0.40745(7) 0.0557(5) Uani 1 1 d . . . . .
F3F F 0.85303(12) 0.09595(13) 0.35056(12) 0.0660(6) Uani 1 1 d . . . . .
O1G O 0.52961(9) 0.42497(11) 0.45376(7) 0.0172(3) Uani 1 1 d . . . . .
O2G O 0.52477(9) 0.59501(11) 0.41749(7) 0.0183(3) Uani 1 1 d . . . . .
C1G C 0.49187(12) 0.50714(15) 0.42415(9) 0.0152(3) Uani 1 1 d . . . . .
C2G C 0.39055(13) 0.49575(17) 0.38847(10) 0.0200(4) Uani 1 1 d . . . . .
F1G F 0.37801(9) 0.46711(12) 0.32420(6) 0.0331(3) Uani 1 1 d . . . . .
F2G F 0.35489(9) 0.41848(12) 0.41613(7) 0.0331(3) Uani 1 1 d . . . . .
F3G F 0.34538(8) 0.58432(11) 0.38830(7) 0.0322(3) Uani 1 1 d . . . . .
O1H O 0.73981(9) 0.61127(11) 0.32518(7) 0.0182(3) Uani 1 1 d . . . . .
O2H O 0.72833(9) 0.45879(13) 0.26616(7) 0.0244(3) Uani 1 1 d . . . . .
C1H C 0.76905(13) 0.53406(16) 0.30107(9) 0.0175(4) Uani 1 1 d . . . . .
C2H C 0.87137(14) 0.52582(18) 0.32056(13) 0.0290(5) Uani 1 1 d . . . . .
F1H F 0.91221(9) 0.61908(11) 0.33037(8) 0.0389(4) Uani 1 1 d . . . . .
F2H F 0.89979(11) 0.47064(16) 0.37757(11) 0.0650(6) Uani 1 1 d . . . . .
F3H F 0.89783(11) 0.47332(17) 0.27539(12) 0.0737(7) Uani 1 1 d . . . . .
O1I O 0.51612(9) 0.24374(11) 0.37192(7) 0.0191(3) Uani 1 1 d . . . . .
O2I O 0.48702(9) 0.28652(11) 0.26267(7) 0.0189(3) Uani 1 1 d . . . . .
C1I C 0.47055(12) 0.24497(15) 0.31180(9) 0.0170(4) Uani 1 1 d . . . . .
C2I C 0.38023(15) 0.1863(2) 0.29492(11) 0.0306(5) Uani 1 1 d . . . . .
F1I F 0.31989(10) 0.23245(16) 0.24230(8) 0.0552(5) Uani 1 1 d . . . . .
F2I F 0.38865(12) 0.08527(13) 0.27944(9) 0.0538(5) Uani 1 1 d . . . . .
F3I F 0.34743(9) 0.18764(14) 0.34580(8) 0.0443(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
F1 Mn3 2.0865(10) . ?
F1 Mn2 2.1097(11) . ?
F1 Mn1 2.1679(11) . ?
Mn1 O1A 2.1211(14) . ?
Mn1 O1E 2.1491(14) . ?
Mn1 O1D 2.1535(14) . ?
Mn1 O2G 2.1884(13) . ?
Mn1 O1H 2.2203(13) . ?
Mn1 Na1 3.5225(8) . ?
Mn2 O2E 2.1312(14) . ?
Mn2 O1B 2.1431(13) . ?
Mn2 O1F 2.1681(13) . ?
Mn2 O1I 2.1730(14) . ?
Mn2 O1G 2.1951(13) . ?
Mn2 Na2 3.2686(9) 3_666 ?
Mn2 Na4 3.3912(9) . ?
Mn3 O1C 2.1213(13) . ?
Mn3 O2D 2.1395(14) . ?
Mn3 O2I 2.1709(14) . ?
Mn3 O2H 2.1994(14) . ?
Mn3 O2F 2.2437(14) . ?
Mn3 Na1 3.3182(8) 2_645 ?
Mn3 Na3 3.4627(9) . ?
Na1 O1A 2.3321(15) . ?
Na1 O1C 2.3524(15) 2_655 ?
Na1 O1H 2.4901(16) . ?
Na1 F1F 2.5057(16) 2_655 ?
Na1 O2H 2.5269(16) 2_655 ?
Na1 O2F 2.6150(16) 2_655 ?
Na1 F1A 2.6274(17) . ?
Na1 F2C 2.771(2) 2_655 ?
Na1 F6C 2.909(17) 2_655 ?
Na2 O2A 2.1817(16) . ?
Na2 O1B 2.3646(16) 3_666 ?
Na2 O1G 2.4007(16) 3_666 ?
Na2 O2G 2.6382(17) . ?
Na2 F2G 2.6736(17) 3_666 ?
Na2 O1I 2.7299(16) 3_666 ?
Na3 O2C 2.3244(16) . ?
Na3 O2B 2.3287(15) 4_565 ?
Na3 O2D 2.3881(16) . ?
Na3 O2I 2.4666(16) . ?
Na3 F1D 2.6229(19) . ?
Na3 F2B 2.6507(17) 4_565 ?
Na3 F1I 2.6558(17) . ?
Na3 Na4 3.5253(11) 4_565 ?
Na4 O2C 2.3128(16) 4_666 ?
Na4 O2B 2.3158(15) . ?
Na4 O2E 2.3654(16) . ?
Na4 O1F 2.4331(16) . ?
Na4 F2F 2.6354(17) . ?
Na4 F3E 2.670(3) . ?
Na4 F3C 2.7217(19) 4_666 ?
Na4 F4E 2.758(12) . ?
O1A C1A 1.261(2) . ?
O2A C1A 1.217(2) . ?
C1A C2A 1.538(3) . ?
C2A F2A 1.301(3) . ?
C2A F3A 1.320(3) . ?
C2A F1A 1.332(3) . ?
O1B C1B 1.251(2) . ?
O2B C1B 1.232(2) . ?
C1B C2B 1.541(3) . ?
C2B F3B 1.314(3) . ?
C2B F1B 1.318(3) . ?
C2B F2B 1.329(2) . ?
O1C C1C 1.248(2) . ?
O2C C1C 1.227(2) . ?
C1C C2C 1.530(3) . ?
C1C C3C 1.673(13) . ?
C2C F2C 1.318(3) . ?
C2C F1C 1.321(3) . ?
C2C F3C 1.345(3) . ?
C3C F5C 1.314(6) . ?
C3C F4C 1.319(6) . ?
C3C F6C 1.343(6) . ?
O1D C1D 1.223(2) . ?
O2D C1D 1.255(2) . ?
C1D C2D 1.535(3) . ?
C2D F3D 1.293(3) . ?
C2D F2D 1.317(3) . ?
C2D F1D 1.331(3) . ?
O1E C1E 1.228(2) . ?
O2E C1E 1.254(2) . ?
C1E C3E 1.531(3) . ?
C1E C2E 1.531(3) . ?
C2E F1E 1.273(3) . ?
C2E F2E 1.318(3) . ?
C2E F3E 1.334(3) . ?
C3E F4E 1.265(5) . ?
C3E F5E 1.313(5) . ?
C3E F6E 1.334(6) . ?
O1F C1F 1.247(2) . ?
O2F C1F 1.233(2) . ?
C1F C2F 1.541(3) . ?
C2F F3F 1.306(3) . ?
C2F F2F 1.315(3) . ?
C2F F1F 1.331(3) . ?
O1G C1G 1.247(2) . ?
O2G C1G 1.239(2) . ?
C1G C2G 1.542(3) . ?
C2G F3G 1.313(2) . ?
C2G F2G 1.334(2) . ?
C2G F1G 1.341(2) . ?
O1H C1H 1.240(2) . ?
O2H C1H 1.237(2) . ?
C1H C2H 1.537(3) . ?
C2H F1H 1.314(3) . ?
C2H F3H 1.318(3) . ?
C2H F2H 1.325(3) . ?
O1I C1I 1.235(2) . ?
O2I C1I 1.246(2) . ?
C1I C2I 1.540(3) . ?
C2I F2I 1.318(3) . ?
C2I F3I 1.318(3) . ?
C2I F1I 1.337(3) . ?

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
Mn3 F1 Mn2 116.21(5) . . ?
Mn3 F1 Mn1 120.33(5) . . ?
Mn2 F1 Mn1 123.46(5) . . ?
O1A Mn1 O1E 94.24(5) . . ?
O1A Mn1 O1D 86.51(5) . . ?
O1E Mn1 O1D 177.64(5) . . ?
O1A Mn1 F1 168.13(4) . . ?
O1E Mn1 F1 90.04(5) . . ?
O1D Mn1 F1 89.67(5) . . ?
O1A Mn1 O2G 105.23(5) . . ?
O1E Mn1 O2G 93.30(5) . . ?
O1D Mn1 O2G 84.35(5) . . ?
F1 Mn1 O2G 85.54(5) . . ?
O1A Mn1 O1H 83.16(5) . . ?
O1E Mn1 O1H 89.73(5) . . ?
O1D Mn1 O1H 92.57(5) . . ?
F1 Mn1 O1H 85.79(5) . . ?
O2G Mn1 O1H 170.81(5) . . ?
O1A Mn1 Na1 39.87(4) . . ?
O1E Mn1 Na1 100.98(4) . . ?
O1D Mn1 Na1 81.02(4) . . ?
F1 Mn1 Na1 128.37(3) . . ?
O2G Mn1 Na1 142.58(4) . . ?
O1H Mn1 Na1 44.60(4) . . ?
F1 Mn2 O2E 89.28(5) . . ?
F1 Mn2 O1B 167.05(5) . . ?
O2E Mn2 O1B 94.95(5) . . ?
F1 Mn2 O1F 93.13(5) . . ?
O2E Mn2 O1F 80.55(5) . . ?
O1B Mn2 O1F 99.63(5) . . ?
F1 Mn2 O1I 92.16(5) . . ?
O2E Mn2 O1I 178.55(5) . . ?
O1B Mn2 O1I 83.60(5) . . ?
O1F Mn2 O1I 99.53(5) . . ?
F1 Mn2 O1G 83.28(4) . . ?
O2E Mn2 O1G 100.25(5) . . ?
O1B Mn2 O1G 83.92(5) . . ?
O1F Mn2 O1G 176.30(5) . . ?
O1I Mn2 O1G 79.75(5) . . ?
F1 Mn2 Na2 121.70(3) . 3_666 ?
O2E Mn2 Na2 123.02(4) . 3_666 ?
O1B Mn2 Na2 46.26(4) . 3_666 ?
O1F Mn2 Na2 135.14(4) . 3_666 ?
O1I Mn2 Na2 55.95(4) . 3_666 ?
O1G Mn2 Na2 47.26(4) . 3_666 ?
F1 Mn2 Na4 112.73(3) . . ?
O2E Mn2 Na4 43.72(4) . . ?
O1B Mn2 Na4 78.30(4) . . ?
O1F Mn2 Na4 45.64(4) . . ?
O1I Mn2 Na4 135.58(4) . . ?
O1G Mn2 Na4 136.84(4) . . ?
Na2 Mn2 Na4 124.20(2) 3_666 . ?
F1 Mn3 O1C 165.71(5) . . ?
F1 Mn3 O2D 92.25(5) . . ?
O1C Mn3 O2D 91.11(5) . . ?
F1 Mn3 O2I 93.72(5) . . ?
O1C Mn3 O2I 100.53(5) . . ?
O2D Mn3 O2I 80.54(6) . . ?
F1 Mn3 O2H 84.59(5) . . ?
O1C Mn3 O2H 81.24(5) . . ?
O2D Mn3 O2H 111.14(6) . . ?
O2I Mn3 O2H 168.23(6) . . ?
F1 Mn3 O2F 93.47(5) . . ?
O1C Mn3 O2F 85.01(5) . . ?
O2D Mn3 O2F 171.07(5) . . ?
O2I Mn3 O2F 92.25(5) . . ?
O2H Mn3 O2F 76.26(6) . . ?
F1 Mn3 Na1 124.58(3) . 2_645 ?
O1C Mn3 Na1 44.87(4) . 2_645 ?
O2D Mn3 Na1 128.84(4) . 2_645 ?
O2I Mn3 Na1 124.48(4) . 2_645 ?
O2H Mn3 Na1 49.59(4) . 2_645 ?
O2F Mn3 Na1 51.81(4) . 2_645 ?
F1 Mn3 Na3 113.22(3) . . ?
O1C Mn3 Na3 78.28(4) . . ?
O2D Mn3 Na3 42.84(4) . . ?
O2I Mn3 Na3 45.06(4) . . ?
O2H Mn3 Na3 145.73(5) . . ?
O2F Mn3 Na3 128.30(4) . . ?
Na1 Mn3 Na3 122.20(2) 2_645 . ?
O1A Na1 O1C 125.15(6) . 2_655 ?
O1A Na1 O1H 73.33(5) . . ?
O1C Na1 O1H 103.76(6) 2_655 . ?
O1A Na1 F1F 98.82(5) . 2_655 ?
O1C Na1 F1F 134.66(5) 2_655 2_655 ?
O1H Na1 F1F 76.50(6) . 2_655 ?
O1A Na1 O2H 136.50(6) . 2_655 ?
O1C Na1 O2H 70.33(5) 2_655 2_655 ?
O1H Na1 O2H 148.11(6) . 2_655 ?
F1F Na1 O2H 85.97(6) 2_655 2_655 ?
O1A Na1 O2F 153.49(6) . 2_655 ?
O1C Na1 O2F 72.66(5) 2_655 2_655 ?
O1H Na1 O2F 83.74(5) . 2_655 ?
F1F Na1 O2F 62.21(5) 2_655 2_655 ?
O2H Na1 O2F 64.47(5) 2_655 2_655 ?
O1A Na1 F1A 62.56(5) . . ?
O1C Na1 F1A 89.77(6) 2_655 . ?
O1H Na1 F1A 133.09(5) . . ?
F1F Na1 F1A 123.70(7) 2_655 . ?
O2H Na1 F1A 78.79(5) 2_655 . ?
O2F Na1 F1A 142.70(5) 2_655 . ?
O1A Na1 F2C 66.86(6) . 2_655 ?
O1C Na1 F2C 60.43(5) 2_655 2_655 ?
O1H Na1 F2C 73.26(7) . 2_655 ?
F1F Na1 F2C 149.17(7) 2_655 2_655 ?
O2H Na1 F2C 123.59(7) 2_655 2_655 ?
O2F Na1 F2C 119.35(6) 2_655 2_655 ?
F1A Na1 F2C 75.40(8) . 2_655 ?
O1A Na1 F6C 65.6(3) . 2_655 ?
O1C Na1 F6C 59.6(3) 2_655 2_655 ?
O1H Na1 F6C 85.2(3) . 2_655 ?
F1F Na1 F6C 159.0(3) 2_655 2_655 ?
O2H Na1 F6C 115.0(3) 2_655 2_655 ?
O2F Na1 F6C 126.4(3) 2_655 2_655 ?
F1A Na1 F6C 63.3(3) . 2_655 ?
F2C Na1 F6C 12.6(3) 2_655 2_655 ?
O1A Na1 Mn3 162.69(5) . 2_655 ?
O1C Na1 Mn3 39.51(3) 2_655 2_655 ?
O1H Na1 Mn3 114.49(4) . 2_655 ?
F1F Na1 Mn3 98.09(4) 2_655 2_655 ?
O2H Na1 Mn3 41.51(3) 2_655 2_655 ?
O2F Na1 Mn3 42.41(3) 2_655 2_655 ?
F1A Na1 Mn3 104.47(4) . 2_655 ?
F2C Na1 Mn3 99.72(5) 2_655 2_655 ?
O1A Na1 Mn1 35.67(4) . . ?
O1C Na1 Mn1 127.49(4) 2_655 . ?
O1H Na1 Mn1 38.76(3) . . ?
F1F Na1 Mn1 81.14(4) 2_655 . ?
O2H Na1 Mn1 162.12(4) 2_655 . ?
O2F Na1 Mn1 118.77(4) 2_655 . ?
F1A Na1 Mn1 98.14(4) . . ?
F2C Na1 Mn1 71.60(5) 2_655 . ?
F6C Na1 Mn1 78.1(3) 2_655 . ?
Mn3 Na1 Mn1 152.93(3) 2_655 . ?
O2A Na2 O1B 122.16(7) . 3_666 ?
O2A Na2 O1G 154.96(7) . 3_666 ?
O1B Na2 O1G 74.99(5) 3_666 3_666 ?
O2A Na2 O2G 83.94(6) . . ?
O1B Na2 O2G 98.05(5) 3_666 . ?
O1G Na2 O2G 75.05(5) 3_666 . ?
O2A Na2 F2G 101.48(6) . 3_666 ?
O1B Na2 F2G 135.95(5) 3_666 3_666 ?
O1G Na2 F2G 61.80(5) 3_666 3_666 ?
O2G Na2 F2G 79.57(5) . 3_666 ?
O2A Na2 O1I 135.06(6) . 3_666 ?
O1B Na2 O1I 68.33(5) 3_666 3_666 ?
O1G Na2 O1I 65.80(5) 3_666 3_666 ?
O2G Na2 O1I 140.60(5) . 3_666 ?
F2G Na2 O1I 85.74(5) 3_666 3_666 ?
O2A Na2 Mn2 161.36(6) . 3_666 ?
O1B Na2 Mn2 40.91(3) 3_666 3_666 ?
O1G Na2 Mn2 42.18(3) 3_666 3_666 ?
O2G Na2 Mn2 104.27(4) . 3_666 ?
F2G Na2 Mn2 96.51(4) 3_666 3_666 ?
O1I Na2 Mn2 41.26(3) 3_666 3_666 ?
O2C Na3 O2B 80.34(5) . 4_565 ?
O2C Na3 O2D 85.53(5) . . ?
O2B Na3 O2D 150.71(6) 4_565 . ?
O2C Na3 O2I 87.56(5) . . ?
O2B Na3 O2I 134.16(6) 4_565 . ?
O2D Na3 O2I 70.03(5) . . ?
O2C Na3 F1D 116.03(7) . . ?
O2B Na3 F1D 101.25(6) 4_565 . ?
O2D Na3 F1D 62.49(5) . . ?
O2I Na3 F1D 123.56(6) . . ?
O2C Na3 F2B 142.19(6) . 4_565 ?
O2B Na3 F2B 62.76(5) 4_565 4_565 ?
O2D Na3 F2B 122.86(6) . 4_565 ?
O2I Na3 F2B 123.55(6) . 4_565 ?
F1D Na3 F2B 67.07(6) . 4_565 ?
O2C Na3 F1I 122.06(7) . . ?
O2B Na3 F1I 88.36(5) 4_565 . ?
O2D Na3 F1I 120.80(6) . . ?
O2I Na3 F1I 61.41(5) . . ?
F1D Na3 F1I 121.91(7) . . ?
F2B Na3 F1I 67.60(6) 4_565 . ?
O2C Na3 Mn3 69.87(4) . . ?
O2B Na3 Mn3 148.83(5) 4_565 . ?
O2D Na3 Mn3 37.53(4) . . ?
O2I Na3 Mn3 38.54(3) . . ?
F1D Na3 Mn3 99.90(4) . . ?
F2B Na3 Mn3 147.85(4) 4_565 . ?
F1I Na3 Mn3 99.56(4) . . ?
O2C Na3 Na4 40.40(4) . 4_565 ?
O2B Na3 Na4 40.48(4) 4_565 4_565 ?
O2D Na3 Na4 123.77(4) . 4_565 ?
O2I Na3 Na4 111.30(4) . 4_565 ?
F1D Na3 Na4 119.54(5) . 4_565 ?
F2B Na3 Na4 103.24(4) 4_565 4_565 ?
F1I Na3 Na4 104.62(5) . 4_565 ?
Mn3 Na3 Na4 108.60(3) . 4_565 ?
O2C Na4 O2B 80.85(5) 4_666 . ?
O2C Na4 O2E 141.93(6) 4_666 . ?
O2B Na4 O2E 85.53(5) . . ?
O2C Na4 O1F 145.08(6) 4_666 . ?
O2B Na4 O1F 93.61(5) . . ?
O2E Na4 O1F 70.78(5) . . ?
O2C Na4 F2F 104.09(6) 4_666 . ?
O2B Na4 F2F 144.21(7) . . ?
O2E Na4 F2F 107.61(6) . . ?
O1F Na4 F2F 61.84(5) . . ?
O2C Na4 F3E 90.61(8) 4_666 . ?
O2B Na4 F3E 112.81(10) . . ?
O2E Na4 F3E 62.43(6) . . ?
O1F Na4 F3E 122.76(8) . . ?
F2F Na4 F3E 102.65(11) . . ?
O2C Na4 F3C 63.26(5) 4_666 4_666 ?
O2B Na4 F3C 143.85(6) . 4_666 ?
O2E Na4 F3C 119.84(6) . 4_666 ?
O1F Na4 F3C 117.96(5) . 4_666 ?
F2F Na4 F3C 56.79(5) . 4_666 ?
F3E Na4 F3C 66.01(8) . 4_666 ?
O2C Na4 F4E 85.83(16) 4_666 . ?
O2B Na4 F4E 93.4(3) . . ?
O2E Na4 F4E 59.60(19) . . ?
O1F Na4 F4E 129.04(16) . . ?
F2F Na4 F4E 122.1(3) . . ?
O2C Na4 Mn2 152.67(5) 4_666 . ?
O2B Na4 Mn2 71.85(4) . . ?
O2E Na4 Mn2 38.51(3) . . ?
O1F Na4 Mn2 39.58(3) . . ?
F2F Na4 Mn2 97.55(4) . . ?
F3E Na4 Mn2 100.83(5) . . ?
F3C Na4 Mn2 144.05(4) 4_666 . ?
F4E Na4 Mn2 96.7(2) . . ?
O2C Na4 Na3 40.64(4) 4_666 4_666 ?
O2B Na4 Na3 40.76(4) . 4_666 ?
O2E Na4 Na3 114.34(4) . 4_666 ?
O1F Na4 Na3 129.02(5) . 4_666 ?
F2F Na4 Na3 137.84(5) . 4_666 ?
F3E Na4 Na3 100.20(9) . 4_666 ?
F3C Na4 Na3 103.10(4) 4_666 4_666 ?
Mn2 Na4 Na3 112.33(3) . 4_666 ?
C1A O1A Mn1 123.01(12) . . ?
C1A O1A Na1 129.92(12) . . ?
Mn1 O1A Na1 104.46(6) . . ?
C1A O2A Na2 152.16(15) . . ?
O2A C1A O1A 129.36(19) . . ?
O2A C1A C2A 115.85(18) . . ?
O1A C1A C2A 114.79(17) . . ?
F2A C2A F3A 106.8(2) . . ?
F2A C2A F1A 107.1(2) . . ?
F3A C2A F1A 106.6(2) . . ?
F2A C2A C1A 111.6(2) . . ?
F3A C2A C1A 111.7(2) . . ?
F1A C2A C1A 112.70(18) . . ?
C2A F1A Na1 118.05(13) . . ?
C1B O1B Mn2 129.38(12) . . ?
C1B O1B Na2 136.36(12) . 3_666 ?
Mn2 O1B Na2 92.83(5) . 3_666 ?
C1B O2B Na4 131.00(12) . . ?
C1B O2B Na3 130.24(12) . 4_666 ?
Na4 O2B Na3 98.76(6) . 4_666 ?
O2B C1B O1B 129.08(17) . . ?
O2B C1B C2B 117.04(16) . . ?
O1B C1B C2B 113.87(16) . . ?
F3B C2B F1B 107.52(19) . . ?
F3B C2B F2B 107.42(18) . . ?
F1B C2B F2B 107.03(18) . . ?
F3B C2B C1B 111.03(17) . . ?
F1B C2B C1B 111.80(17) . . ?
F2B C2B C1B 111.79(16) . . ?
C2B F2B Na3 117.22(11) . 4_666 ?
C1C O1C Mn3 128.92(12) . . ?
C1C O1C Na1 132.58(12) . 2_645 ?
Mn3 O1C Na1 95.62(5) . 2_645 ?
C1C O2C Na4 128.30(13) . 4_565 ?
C1C O2C Na3 132.18(13) . . ?
Na4 O2C Na3 98.97(6) 4_565 . ?
O2C C1C O1C 129.94(17) . . ?
O2C C1C C2C 114.68(17) . . ?
O1C C1C C2C 115.34(17) . . ?
O2C C1C C3C 118.7(4) . . ?
O1C C1C C3C 104.6(5) . . ?
F2C C2C F1C 108.9(2) . . ?
F2C C2C F3C 106.5(2) . . ?
F1C C2C F3C 107.71(19) . . ?
F2C C2C C1C 113.17(19) . . ?
F1C C2C C1C 110.0(2) . . ?
F3C C2C C1C 110.4(2) . . ?
C2C F2C Na1 116.06(15) . 2_645 ?
C2C F3C Na4 106.36(13) . 4_565 ?
F5C C3C F4C 109.8(9) . . ?
F5C C3C F6C 106.8(8) . . ?
F4C C3C F6C 106.1(8) . . ?
F5C C3C C1C 105.2(10) . . ?
F4C C3C C1C 120.4(10) . . ?
F6C C3C C1C 108.0(10) . . ?
C1D O1D Mn1 137.84(13) . . ?
C1D O2D Mn3 129.87(13) . . ?
C1D O2D Na3 125.95(12) . . ?
Mn3 O2D Na3 99.63(6) . . ?
O1D C1D O2D 129.50(18) . . ?
O1D C1D C2D 116.79(18) . . ?
O2D C1D C2D 113.69(18) . . ?
F3D C2D F2D 109.0(2) . . ?
F3D C2D F1D 107.1(2) . . ?
F2D C2D F1D 105.8(2) . . ?
F3D C2D C1D 113.7(2) . . ?
F2D C2D C1D 109.8(2) . . ?
F1D C2D C1D 111.0(2) . . ?
C2D F1D Na3 117.79(13) . . ?
C1E O1E Mn1 136.29(13) . . ?
C1E O2E Mn2 133.15(13) . . ?
C1E O2E Na4 126.44(12) . . ?
Mn2 O2E Na4 97.77(6) . . ?
O1E C1E O2E 129.72(18) . . ?
O1E C1E C3E 117.29(18) . . ?
O2E C1E C3E 112.99(17) . . ?
O1E C1E C2E 117.29(18) . . ?
O2E C1E C2E 112.99(17) . . ?
F1E C2E F2E 107.0(2) . . ?
F1E C2E F3E 108.1(2) . . ?
F2E C2E F3E 105.9(3) . . ?
F1E C2E C1E 115.53(19) . . ?
F2E C2E C1E 110.8(2) . . ?
F3E C2E C1E 109.0(2) . . ?
C2E F3E Na4 113.72(17) . . ?
F4E C3E F5E 106.2(6) . . ?
F4E C3E F6E 109.7(7) . . ?
F5E C3E F6E 107.6(7) . . ?
F4E C3E C1E 115.6(6) . . ?
F5E C3E C1E 111.6(6) . . ?
F6E C3E C1E 105.9(6) . . ?
C3E F4E Na4 111.6(7) . . ?
C1F O1F Mn2 128.47(12) . . ?
C1F O1F Na4 127.10(12) . . ?
Mn2 O1F Na4 94.78(5) . . ?
C1F O2F Mn3 128.45(12) . . ?
C1F O2F Na1 120.17(12) . 2_645 ?
Mn3 O2F Na1 85.79(5) . 2_645 ?
O2F C1F O1F 129.65(18) . . ?
O2F C1F C2F 116.05(16) . . ?
O1F C1F C2F 114.27(16) . . ?
F3F C2F F2F 109.2(2) . . ?
F3F C2F F1F 106.39(18) . . ?
F2F C2F F1F 105.78(19) . . ?
F3F C2F C1F 112.15(19) . . ?
F2F C2F C1F 110.86(16) . . ?
F1F C2F C1F 112.16(17) . . ?
C2F F1F Na1 123.55(12) . 2_645 ?
C2F F2F Na4 117.19(13) . . ?
C1G O1G Mn2 128.42(11) . . ?
C1G O1G Na2 129.55(12) . 3_666 ?
Mn2 O1G Na2 90.55(5) . 3_666 ?
C1G O2G Mn1 124.05(12) . . ?
C1G O2G Na2 114.71(11) . . ?
Mn1 O2G Na2 111.73(6) . . ?
O2G C1G O1G 129.14(18) . . ?
O2G C1G C2G 115.70(17) . . ?
O1G C1G C2G 115.11(17) . . ?
F3G C2G F2G 107.91(16) . . ?
F3G C2G F1G 108.13(17) . . ?
F2G C2G F1G 106.85(17) . . ?
F3G C2G C1G 113.69(17) . . ?
F2G C2G C1G 111.72(16) . . ?
F1G C2G C1G 108.27(15) . . ?
C2G F2G Na2 116.91(12) . 3_666 ?
C1H O1H Mn1 129.54(12) . . ?
C1H O1H Na1 131.79(12) . . ?
Mn1 O1H Na1 96.63(5) . . ?
C1H O2H Mn3 130.91(12) . . ?
C1H O2H Na1 139.36(12) . 2_645 ?
Mn3 O2H Na1 88.91(5) . 2_645 ?
O2H C1H O1H 129.65(18) . . ?
O2H C1H C2H 114.36(17) . . ?
O1H C1H C2H 115.88(17) . . ?
F1H C2H F3H 107.6(2) . . ?
F1H C2H F2H 108.0(2) . . ?
F3H C2H F2H 106.9(2) . . ?
F1H C2H C1H 113.82(18) . . ?
F3H C2H C1H 112.59(19) . . ?
F2H C2H C1H 107.68(19) . . ?
C1I O1I Mn2 134.85(13) . . ?
C1I O1I Na2 130.04(12) . 3_666 ?
Mn2 O1I Na2 82.78(5) . 3_666 ?
C1I O2I Mn3 130.32(13) . . ?
C1I O2I Na3 123.98(12) . . ?
Mn3 O2I Na3 96.40(6) . . ?
O1I C1I O2I 129.51(18) . . ?
O1I C1I C2I 115.34(17) . . ?
O2I C1I C2I 115.15(17) . . ?
F2I C2I F3I 107.73(19) . . ?
F2I C2I F1I 108.1(2) . . ?
F3I C2I F1I 107.4(2) . . ?
F2I C2I C1I 110.7(2) . . ?
F3I C2I C1I 112.15(18) . . ?
F1I C2I C1I 110.60(18) . . ?
C2I F1I Na3 119.47(12) . . ?

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
Na2 O2A C1A O1A -33.9(5) . . . . ?
Na2 O2A C1A C2A 145.6(3) . . . . ?
Mn1 O1A C1A O2A -4.0(3) . . . . ?
Na1 O1A C1A O2A -162.68(17) . . . . ?
Mn1 O1A C1A C2A 176.52(16) . . . . ?
Na1 O1A C1A C2A 17.8(3) . . . . ?
O2A C1A C2A F2A -67.4(3) . . . . ?
O1A C1A C2A F2A 112.1(2) . . . . ?
O2A C1A C2A F3A 52.0(3) . . . . ?
O1A C1A C2A F3A -128.4(2) . . . . ?
O2A C1A C2A F1A 172.0(2) . . . . ?
O1A C1A C2A F1A -8.5(3) . . . . ?
F2A C2A F1A Na1 -124.79(19) . . . . ?
F3A C2A F1A Na1 121.22(19) . . . . ?
C1A C2A F1A Na1 -1.7(3) . . . . ?
Na4 O2B C1B O1B -4.6(3) . . . . ?
Na3 O2B C1B O1B 174.11(14) 4_666 . . . ?
Na4 O2B C1B C2B 174.10(13) . . . . ?
Na3 O2B C1B C2B -7.2(3) 4_666 . . . ?
Mn2 O1B C1B O2B -2.7(3) . . . . ?
Na2 O1B C1B O2B -165.14(15) 3_666 . . . ?
Mn2 O1B C1B C2B 178.52(12) . . . . ?
Na2 O1B C1B C2B 16.1(3) 3_666 . . . ?
O2B C1B C2B F3B -109.0(2) . . . . ?
O1B C1B C2B F3B 69.9(2) . . . . ?
O2B C1B C2B F1B 130.9(2) . . . . ?
O1B C1B C2B F1B -50.1(2) . . . . ?
O2B C1B C2B F2B 11.0(3) . . . . ?
O1B C1B C2B F2B -170.11(17) . . . . ?
F3B C2B F2B Na3 112.30(16) . . . 4_666 ?
F1B C2B F2B Na3 -132.47(14) . . . 4_666 ?
C1B C2B F2B Na3 -9.7(2) . . . 4_666 ?
Na4 O2C C1C O1C -160.89(17) 4_565 . . . ?
Na3 O2C C1C O1C 8.7(4) . . . . ?
Na4 O2C C1C C2C 16.6(3) 4_565 . . . ?
Na3 O2C C1C C2C -173.75(16) . . . . ?
Na4 O2C C1C C3C 52.8(6) 4_565 . . . ?
Na3 O2C C1C C3C -137.6(6) . . . . ?
Mn3 O1C C1C O2C 1.7(3) . . . . ?
Na1 O1C C1C O2C 157.58(17) 2_645 . . . ?
Mn3 O1C C1C C2C -175.81(15) . . . . ?
Na1 O1C C1C C2C -19.9(3) 2_645 . . . ?
Mn3 O1C C1C C3C 151.6(5) . . . . ?
Na1 O1C C1C C3C -52.6(5) 2_645 . . . ?
O2C C1C C2C F2C -162.4(2) . . . . ?
O1C C1C C2C F2C 15.5(3) . . . . ?
O2C C1C C2C F1C 75.6(3) . . . . ?
O1C C1C C2C F1C -106.5(2) . . . . ?
O2C C1C C2C F3C -43.2(3) . . . . ?
O1C C1C C2C F3C 134.8(2) . . . . ?
F1C C2C F2C Na1 115.6(2) . . . 2_645 ?
F3C C2C F2C Na1 -128.51(17) . . . 2_645 ?
C1C C2C F2C Na1 -7.0(3) . . . 2_645 ?
F2C C2C F3C Na4 165.93(15) . . . 4_565 ?
F1C C2C F3C Na4 -77.42(18) . . . 4_565 ?
C1C C2C F3C Na4 42.7(2) . . . 4_565 ?
O2C C1C C3C F5C -37.6(10) . . . . ?
O1C C1C C3C F5C 168.5(8) . . . . ?
O2C C1C C3C F4C 86.8(10) . . . . ?
O1C C1C C3C F4C -67.1(10) . . . . ?
O2C C1C C3C F6C -151.4(8) . . . . ?
O1C C1C C3C F6C 54.7(9) . . . . ?
F5C C3C F6C Na1 -149.9(10) . . . 2_645 ?
F4C C3C F6C Na1 93.0(10) . . . 2_645 ?
C1C C3C F6C Na1 -37.3(9) . . . 2_645 ?
Mn1 O1D C1D O2D -19.1(3) . . . . ?
Mn1 O1D C1D C2D 162.50(15) . . . . ?
Mn3 O2D C1D O1D -3.1(3) . . . . ?
Na3 O2D C1D O1D 147.92(16) . . . . ?
Mn3 O2D C1D C2D 175.31(14) . . . . ?
Na3 O2D C1D C2D -33.6(2) . . . . ?
O1D C1D C2D F3D -27.7(3) . . . . ?
O2D C1D C2D F3D 153.6(2) . . . . ?
O1D C1D C2D F2D 94.7(2) . . . . ?
O2D C1D C2D F2D -84.0(2) . . . . ?
O1D C1D C2D F1D -148.6(2) . . . . ?
O2D C1D C2D F1D 32.7(3) . . . . ?
F3D C2D F1D Na3 -143.92(18) . . . . ?
F2D C2D F1D Na3 99.9(2) . . . . ?
C1D C2D F1D Na3 -19.2(3) . . . . ?
Mn1 O1E C1E O2E -13.4(3) . . . . ?
Mn1 O1E C1E C3E 166.81(15) . . . . ?
Mn1 O1E C1E C2E 166.81(15) . . . . ?
Mn2 O2E C1E O1E -11.2(3) . . . . ?
Na4 O2E C1E O1E 146.09(17) . . . . ?
Mn2 O2E C1E C3E 168.62(14) . . . . ?
Na4 O2E C1E C3E -34.1(2) . . . . ?
Mn2 O2E C1E C2E 168.62(14) . . . . ?
Na4 O2E C1E C2E -34.1(2) . . . . ?
O1E C1E C2E F1E -13.7(3) . . . . ?
O2E C1E C2E F1E 166.5(2) . . . . ?
O1E C1E C2E F2E 108.2(3) . . . . ?
O2E C1E C2E F2E -71.6(3) . . . . ?
O1E C1E C2E F3E -135.7(3) . . . . ?
O2E C1E C2E F3E 44.5(3) . . . . ?
F1E C2E F3E Na4 -160.9(2) . . . . ?
F2E C2E F3E Na4 84.7(3) . . . . ?
C1E C2E F3E Na4 -34.6(3) . . . . ?
O1E C1E C3E F4E 180.0(8) . . . . ?
O2E C1E C3E F4E 0.2(8) . . . . ?
O1E C1E C3E F5E 58.5(9) . . . . ?
O2E C1E C3E F5E -121.4(9) . . . . ?
O1E C1E C3E F6E -58.3(9) . . . . ?
O2E C1E C3E F6E 121.9(9) . . . . ?
F5E C3E F4E Na4 148.7(10) . . . . ?
F6E C3E F4E Na4 -95.3(11) . . . . ?
C1E C3E F4E Na4 24.4(10) . . . . ?
Mn3 O2F C1F O1F 42.8(3) . . . . ?
Na1 O2F C1F O1F 153.44(18) 2_645 . . . ?
Mn3 O2F C1F C2F -135.41(15) . . . . ?
Na1 O2F C1F C2F -24.7(2) 2_645 . . . ?
Mn2 O1F C1F O2F -20.5(3) . . . . ?
Na4 O1F C1F O2F -157.76(17) . . . . ?
Mn2 O1F C1F C2F 157.71(13) . . . . ?
Na4 O1F C1F C2F 20.4(2) . . . . ?
O2F C1F C2F F3F -91.9(2) . . . . ?
O1F C1F C2F F3F 89.6(2) . . . . ?
O2F C1F C2F F2F 145.7(2) . . . . ?
O1F C1F C2F F2F -32.8(3) . . . . ?
O2F C1F C2F F1F 27.7(3) . . . . ?
O1F C1F C2F F1F -150.75(18) . . . . ?
F3F C2F F1F Na1 104.96(18) . . . 2_645 ?
F2F C2F F1F Na1 -138.99(15) . . . 2_645 ?
C1F C2F F1F Na1 -18.0(2) . . . 2_645 ?
F3F C2F F2F Na4 -94.02(18) . . . . ?
F1F C2F F2F Na4 151.85(13) . . . . ?
C1F C2F F2F Na4 30.0(2) . . . . ?
Mn1 O2G C1G O1G 54.2(3) . . . . ?
Na2 O2G C1G O1G -89.2(2) . . . . ?
Mn1 O2G C1G C2G -123.00(14) . . . . ?
Na2 O2G C1G C2G 93.60(16) . . . . ?
Mn2 O1G C1G O2G -60.5(3) . . . . ?
Na2 O1G C1G O2G 167.33(14) 3_666 . . . ?
Mn2 O1G C1G C2G 116.70(15) . . . . ?
Na2 O1G C1G C2G -15.4(2) 3_666 . . . ?
O2G C1G C2G F3G -35.3(2) . . . . ?
O1G C1G C2G F3G 147.05(17) . . . . ?
O2G C1G C2G F2G -157.75(16) . . . . ?
O1G C1G C2G F2G 24.6(2) . . . . ?
O2G C1G C2G F1G 84.9(2) . . . . ?
O1G C1G C2G F1G -92.77(19) . . . . ?
F3G C2G F2G Na2 -148.24(12) . . . 3_666 ?
F1G C2G F2G Na2 95.68(15) . . . 3_666 ?
C1G C2G F2G Na2 -22.57(19) . . . 3_666 ?
Mn3 O2H C1H O1H -26.0(3) . . . . ?
Na1 O2H C1H O1H 167.84(15) 2_645 . . . ?
Mn3 O2H C1H C2H 149.86(15) . . . . ?
Na1 O2H C1H C2H -16.3(3) 2_645 . . . ?
Mn1 O1H C1H O2H 43.0(3) . . . . ?
Na1 O1H C1H O2H -116.8(2) . . . . ?
Mn1 O1H C1H C2H -132.81(16) . . . . ?
Na1 O1H C1H C2H 67.3(2) . . . . ?
O2H C1H C2H F1H 151.9(2) . . . . ?
O1H C1H C2H F1H -31.6(3) . . . . ?
O2H C1H C2H F3H 29.1(3) . . . . ?
O1H C1H C2H F3H -154.4(2) . . . . ?
O2H C1H C2H F2H -88.5(2) . . . . ?
O1H C1H C2H F2H 88.0(2) . . . . ?
Mn2 O1I C1I O2I 12.6(3) . . . . ?
Na2 O1I C1I O2I 139.74(18) 3_666 . . . ?
Mn2 O1I C1I C2I -167.65(15) . . . . ?
Na2 O1I C1I C2I -40.5(2) 3_666 . . . ?
Mn3 O2I C1I O1I -4.6(3) . . . . ?
Na3 O2I C1I O1I -143.08(18) . . . . ?
Mn3 O2I C1I C2I 175.55(14) . . . . ?
Na3 O2I C1I C2I 37.1(2) . . . . ?
O1I C1I C2I F2I -91.0(2) . . . . ?
O2I C1I C2I F2I 88.8(2) . . . . ?
O1I C1I C2I F3I 29.4(3) . . . . ?
O2I C1I C2I F3I -150.82(19) . . . . ?
O1I C1I C2I F1I 149.2(2) . . . . ?
O2I C1I C2I F1I -31.0(3) . . . . ?
F2I C2I F1I Na3 -108.35(18) . . . . ?
F3I C2I F1I Na3 135.68(16) . . . . ?
C1I C2I F1I Na3 13.0(3) . . . . ?

_refine_diff_density_max         0.694
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.084

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FARRGS03102_new_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2184131'
loop_
_audit_author_name
_audit_author_address
'Regina Szlag'
;Wayne State University
United States of America
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H0.50 F3 K0.50 O2'
_chemical_formula_weight         133.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.442(4)
_cell_length_b                   10.021(3)
_cell_length_c                   8.688(5)
_cell_angle_alpha                90
_cell_angle_beta                 128.044(5)
_cell_angle_gamma                90
_cell_volume                     784.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15307
_cell_measurement_theta_min      3.136
_cell_measurement_theta_max      31.3075

_exptl_crystal_description       Needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.286
_exptl_absorpt_coefficient_mu    0.783
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6909
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo sealed source'
_diffrn_measurement_device_type  'Bruker X8 Apex'
_diffrn_measurement_method       'ω and \j scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            3972
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.040
_diffrn_reflns_theta_max         30.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1186
_reflns_number_gt                971
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1186
_refine_ls_number_parameters     70
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
F1A F 0.47110(10) 0.86389(9) 0.45718(13) 0.0155(2) Uani 1 1 d . . . . .
K1A K 0.500000 0.52994(4) 0.750000 0.01054(12) Uani 1 2 d S T P . .
O1A O 0.67208(13) 0.75468(11) 0.82217(15) 0.0150(3) Uani 1 1 d . . . . .
H1 H 0.730234 0.756104 0.944913 0.018 Uiso 0.5 1 calc R U P . .
C1A C 0.71504(17) 0.83933(14) 0.7566(2) 0.0097(3) Uani 1 1 d . . . . .
F2A F 0.61356(11) 0.71974(9) 0.46356(13) 0.0170(2) Uani 1 1 d . . . . .
O2A O 0.82207(12) 0.91345(10) 0.84587(15) 0.0118(2) Uani 1 1 d . . . . .
C2A C 0.61152(17) 0.83977(14) 0.5316(2) 0.0110(3) Uani 1 1 d . . . . .
F3A F 0.65168(11) 0.93027(9) 0.46017(13) 0.0158(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
F1A C2A 1.3333(18) . ?
K1A O1A 2.7963(13) 2_656 ?
K1A O1A 2.7963(13) . ?
K1A O2A 2.8257(18) 7_667 ?
K1A O2A 2.8257(18) 8_465 ?
K1A O2A 2.8795(12) 3_445 ?
K1A O2A 2.8795(12) 4_646 ?
K1A F2A 2.9016(12) 5_666 ?
K1A F2A 2.9016(12) 6_566 ?
K1A F3A 3.2944(14) 3_445 ?
K1A F3A 3.2944(13) 4_646 ?
K1A K1A 4.385(2) 5_666 ?
K1A K1A 4.385(2) 5_667 ?
O1A C1A 1.2769(17) . ?
C1A O2A 1.2174(18) . ?
C1A C2A 1.540(2) . ?
F2A C2A 1.3467(17) . ?
C2A F3A 1.3305(17) . ?

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 K1A O1A 72.71(6) 2_656 . ?
O1A K1A O2A 89.17(3) 2_656 7_667 ?
O1A K1A O2A 72.01(3) . 7_667 ?
O1A K1A O2A 72.01(3) 2_656 8_465 ?
O1A K1A O2A 89.17(3) . 8_465 ?
O2A K1A O2A 156.84(5) 7_667 8_465 ?
O1A K1A O2A 82.28(4) 2_656 3_445 ?
O1A K1A O2A 141.93(3) . 3_445 ?
O2A K1A O2A 79.53(4) 7_667 3_445 ?
O2A K1A O2A 110.15(5) 8_465 3_445 ?
O1A K1A O2A 141.93(3) 2_656 4_646 ?
O1A K1A O2A 82.28(4) . 4_646 ?
O2A K1A O2A 110.15(5) 7_667 4_646 ?
O2A K1A O2A 79.53(4) 8_465 4_646 ?
O2A K1A O2A 132.17(5) 3_445 4_646 ?
O1A K1A F2A 125.10(4) 2_656 5_666 ?
O1A K1A F2A 144.46(3) . 5_666 ?
O2A K1A F2A 131.57(3) 7_667 5_666 ?
O2A K1A F2A 71.50(4) 8_465 5_666 ?
O2A K1A F2A 73.60(4) 3_445 5_666 ?
O2A K1A F2A 65.37(3) 4_646 5_666 ?
O1A K1A F2A 144.46(3) 2_656 6_566 ?
O1A K1A F2A 125.10(4) . 6_566 ?
O2A K1A F2A 71.50(4) 7_667 6_566 ?
O2A K1A F2A 131.57(3) 8_465 6_566 ?
O2A K1A F2A 65.37(3) 3_445 6_566 ?
O2A K1A F2A 73.60(4) 4_646 6_566 ?
F2A K1A F2A 60.86(5) 5_666 6_566 ?
O1A K1A F3A 73.73(4) 2_656 3_445 ?
O1A K1A F3A 140.22(3) . 3_445 ?
O2A K1A F3A 128.06(2) 7_667 3_445 ?
O2A K1A F3A 60.35(3) 8_465 3_445 ?
O2A K1A F3A 50.23(4) 3_445 3_445 ?
O2A K1A F3A 113.20(4) 4_646 3_445 ?
F2A K1A F3A 52.83(3) 5_666 3_445 ?
F2A K1A F3A 94.67(3) 6_566 3_445 ?
O1A K1A F3A 140.22(3) 2_656 4_646 ?
O1A K1A F3A 73.73(4) . 4_646 ?
O2A K1A F3A 60.35(3) 7_667 4_646 ?
O2A K1A F3A 128.06(2) 8_465 4_646 ?
O2A K1A F3A 113.20(4) 3_445 4_646 ?
O2A K1A F3A 50.23(4) 4_646 4_646 ?
F2A K1A F3A 94.67(3) 5_666 4_646 ?
F2A K1A F3A 52.83(3) 6_566 4_646 ?
F3A K1A F3A 144.71(4) 3_445 4_646 ?
O1A K1A K1A 108.53(3) 2_656 5_666 ?
O1A K1A K1A 84.40(2) . 5_666 ?
O2A K1A K1A 144.94(3) 7_667 5_666 ?
O2A K1A K1A 40.22(3) 8_465 5_666 ?
O2A K1A K1A 131.51(3) 3_445 5_666 ?
O2A K1A K1A 39.32(2) 4_646 5_666 ?
F2A K1A K1A 61.44(2) 5_666 5_666 ?
F2A K1A K1A 104.01(3) 6_566 5_666 ?
F3A K1A K1A 86.55(3) 3_445 5_666 ?
F3A K1A K1A 88.69(3) 4_646 5_666 ?
O1A K1A K1A 84.41(2) 2_656 5_667 ?
O1A K1A K1A 108.53(3) . 5_667 ?
O2A K1A K1A 40.22(3) 7_667 5_667 ?
O2A K1A K1A 144.94(3) 8_465 5_667 ?
O2A K1A K1A 39.32(2) 3_445 5_667 ?
O2A K1A K1A 131.51(3) 4_646 5_667 ?
F2A K1A K1A 104.01(3) 5_666 5_667 ?
F2A K1A K1A 61.44(2) 6_566 5_667 ?
F3A K1A K1A 88.69(3) 3_445 5_667 ?
F3A K1A K1A 86.55(3) 4_646 5_667 ?
K1A K1A K1A 164.27(2) 5_666 5_667 ?
C1A O1A K1A 147.82(9) . . ?
O2A C1A O1A 129.34(14) . . ?
O2A C1A C2A 119.45(12) . . ?
O1A C1A C2A 111.21(13) . . ?
C2A F2A K1A 158.24(9) . 5_666 ?
C1A O2A K1A 125.84(9) . 7_667 ?
C1A O2A K1A 132.54(9) . 3 ?
K1A O2A K1A 100.47(4) 7_667 3 ?
F3A C2A F1A 108.03(12) . . ?
F3A C2A F2A 107.44(11) . . ?
F1A C2A F2A 106.90(12) . . ?
F3A C2A C1A 112.19(12) . . ?
F1A C2A C1A 111.74(12) . . ?
F2A C2A C1A 110.30(12) . . ?
C2A F3A K1A 116.93(9) . 3 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1A O1A C1A O2A -161.44(12) . . . . ?
K1A O1A C1A C2A 17.7(2) . . . . ?
O1A C1A O2A K1A -12.8(2) . . . 7_667 ?
C2A C1A O2A K1A 168.07(9) . . . 7_667 ?
O1A C1A O2A K1A 152.36(12) . . . 3 ?
C2A C1A O2A K1A -26.7(2) . . . 3 ?
K1A F2A C2A F3A -116.6(2) 5_666 . . . ?
K1A F2A C2A F1A -0.9(3) 5_666 . . . ?
K1A F2A C2A C1A 120.8(2) 5_666 . . . ?
O2A C1A C2A F3A -2.71(19) . . . . ?
O1A C1A C2A F3A 178.05(12) . . . . ?
O2A C1A C2A F1A -124.21(14) . . . . ?
O1A C1A C2A F1A 56.55(16) . . . . ?
O2A C1A C2A F2A 117.02(15) . . . . ?
O1A C1A C2A F2A -62.22(16) . . . . ?
F1A C2A F3A K1A 146.17(8) . . . 3 ?
F2A C2A F3A K1A -98.82(11) . . . 3 ?
C1A C2A F3A K1A 22.57(14) . . . 3 ?

_refine_diff_density_max         0.511
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.082

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HNM_06_122_3_Pbcn_0m
_database_code_depnum_ccdc_archive 'CCDC 2184129'
loop_
_audit_author_name
_audit_author_address
'Hashini Munasinghe'
;Wayne State University
United States of America
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-11-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT088_HNM_06_122_3_Pbcn_0m 
;
PROBLEM: Poor Data / Parameter Ratio ....................       9.32 Note  
RESPONSE: The dataset is complete down to 0.8 A but significant disorder
in CF3 groups increases the number of refined variables above the desired 
limit. Constraints and restraints are used to iere used to keep the
model phyically sound reasonable.
;
_vrf_PLAT906_HNM_06_122_3_Pbcn_0m 
;
PROBLEM: Large K Value in the Analysis of Variance ......     13.722 Check 
RESPONSE: It has been reported that integration of low intensity peaks 
in 2D detectors where the background is overestimated may lead to the
underestimation of intensities, as is the case for this dataset. 
This difference in K value only affects the lowest 15% of intensities
;
_vrf_PLAT934_HNM_06_122_3_Pbcn_0m 
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          1 Check 
RESPONSE: As a consequence of the bad crystal quality some reflections 
have higher intensities than calculated from the model.
;
# end Validation Reply Form 


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 F10 K2 Mn O6'
_chemical_formula_weight         491.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.4013(10)
_cell_length_b                   14.4480(12)
_cell_length_c                   7.3981(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1325.55(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4091
_cell_measurement_theta_min      2.164
_cell_measurement_theta_max      24.436

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.461
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    1.780
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo sealed source'
_diffrn_measurement_device_type  'Bruker X8 Apex'
_diffrn_measurement_method       'ω and \j scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            34391
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.164
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1659
_reflns_number_gt                1356
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+61.0646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0077(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1659
_refine_ls_number_parameters     178
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.1028
_refine_ls_wR_factor_ref         0.2518
_refine_ls_wR_factor_gt          0.2461
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
F1 F 0.500000 0.5721(5) 0.750000 0.0134(16) Uani 1 2 d S T P . .
K1 K 0.67987(19) 0.67076(15) 0.6714(3) 0.0166(6) Uani 1 1 d . . . . .
Mn1 Mn 0.500000 0.500000 0.500000 0.0111(5) Uani 1 2 d S . P A .
O1A O 0.3308(6) 0.5194(5) 0.4348(11) 0.0208(14) Uani 1 1 d D U . . .
O2A O 0.2963(12) 0.6713(7) 0.454(2) 0.0149(19) Uani 0.490(13) 1 d D U P A 1
C1A C 0.2746(12) 0.5896(8) 0.414(3) 0.0184(12) Uani 0.490(13) 1 d D U P A 1
C2A C 0.1750(9) 0.5817(8) 0.2884(16) 0.0209(11) Uani 0.490(13) 1 d D U P A 1
F1A F 0.1489(10) 0.4936(8) 0.254(2) 0.0224(17) Uani 0.490(13) 1 d D U P A 1
F2A F 0.1914(11) 0.6245(10) 0.1299(16) 0.0213(18) Uani 0.490(13) 1 d D U P A 1
F3A F 0.0879(8) 0.6206(10) 0.3639(17) 0.0222(17) Uani 0.490(13) 1 d D U P A 1
O3A O 0.2692(11) 0.6651(8) 0.468(2) 0.0159(19) Uani 0.510(13) 1 d D U P A 2
C3A C 0.2715(12) 0.5860(8) 0.403(3) 0.0184(12) Uani 0.510(13) 1 d D U P A 2
C4A C 0.1722(9) 0.5639(8) 0.2822(16) 0.0209(11) Uani 0.510(13) 1 d D U P A 2
F4A F 0.1815(10) 0.4805(7) 0.2041(17) 0.0213(18) Uani 0.510(13) 1 d D U P A 2
F5A F 0.1594(11) 0.6268(9) 0.1515(17) 0.0223(17) Uani 0.510(13) 1 d D U P A 2
F6A F 0.0827(8) 0.5604(10) 0.3822(16) 0.025(2) Uani 0.510(13) 1 d D U P A 2
O1B O 0.4518(6) 0.3683(5) 0.6197(10) 0.0204(16) Uani 1 1 d D U . . .
C1B C 0.500000 0.3323(7) 0.750000 0.018(2) Uani 1 2 d DS TU P A .
C2B C 0.5038(10) 0.2254(8) 0.7238(14) 0.020(2) Uani 0.5 1 d D U P A -1
F1B F 0.4975(12) 0.2032(8) 0.5489(14) 0.025(3) Uani 0.5 1 d D U P A -1
F2B F 0.4231(11) 0.1840(8) 0.811(2) 0.028(3) Uani 0.5 1 d D U P A -1
F3B F 0.5974(10) 0.1924(8) 0.7847(19) 0.021(3) Uani 0.5 1 d D U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
F1 Mn1 2.123(4) . ?
F1 Mn1 2.123(4) 3_656 ?
F1 K1 2.710(5) 3_656 ?
F1 K1 2.710(5) . ?
K1 O3A 2.742(15) 3_656 ?
K1 O1B 2.761(7) 5_666 ?
K1 O2A 2.789(16) 3_656 ?
K1 O3A 2.813(13) 4_566 ?
K1 F2A 2.822(12) 3_655 ?
K1 O2A 2.854(13) 4_566 ?
K1 O1A 2.861(8) 5_666 ?
K1 F4A 2.928(11) 5_666 ?
K1 F5A 3.175(14) 3_655 ?
K1 F5A 3.215(14) 4_566 ?
K1 F1A 3.233(13) 5_666 ?
Mn1 O1A 2.171(7) 5_666 ?
Mn1 O1A 2.171(7) . ?
Mn1 O1B 2.183(7) 5_666 ?
Mn1 O1B 2.183(7) . ?
O1A C3A 1.234(12) . ?
O1A C1A 1.239(12) . ?
O2A C1A 1.246(10) . ?
C1A C2A 1.552(14) . ?
C2A F1A 1.337(8) . ?
C2A F3A 1.340(8) . ?
C2A F2A 1.341(8) . ?
O3A C3A 1.241(10) . ?
C3A C4A 1.554(14) . ?
C4A F6A 1.334(8) . ?
C4A F5A 1.337(8) . ?
C4A F4A 1.341(8) . ?
O1B C1B 1.248(8) . ?
C1B C2B 1.556(14) . ?
C2B F3B 1.333(8) . ?
C2B F2B 1.334(8) . ?
C2B F1B 1.336(8) . ?

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
Mn1 F1 Mn1 121.2(4) . 3_656 ?
Mn1 F1 K1 116.43(5) . 3_656 ?
Mn1 F1 K1 94.08(6) 3_656 3_656 ?
Mn1 F1 K1 94.08(6) . . ?
Mn1 F1 K1 116.43(5) 3_656 . ?
K1 F1 K1 116.5(3) 3_656 . ?
F1 K1 O3A 88.0(3) . 3_656 ?
F1 K1 O1B 64.73(17) . 5_666 ?
F1 K1 O2A 82.8(3) . 3_656 ?
O1B K1 O2A 147.0(4) 5_666 3_656 ?
F1 K1 O3A 147.8(4) . 4_566 ?
O1B K1 O3A 96.8(4) 5_666 4_566 ?
O2A K1 O3A 108.7(4) 3_656 4_566 ?
F1 K1 F2A 120.7(3) . 3_655 ?
O1B K1 F2A 70.8(3) 5_666 3_655 ?
O2A K1 F2A 136.6(4) 3_656 3_655 ?
F1 K1 O2A 155.0(3) . 4_566 ?
O1B K1 O2A 102.1(4) 5_666 4_566 ?
O2A K1 O2A 105.5(3) 3_656 4_566 ?
F2A K1 O2A 69.3(4) 3_655 4_566 ?
F1 K1 O1A 61.0(2) . 5_666 ?
O1B K1 O1A 64.1(2) 5_666 5_666 ?
O2A K1 O1A 106.3(3) 3_656 5_666 ?
F2A K1 O1A 65.3(3) 3_655 5_666 ?
O2A K1 O1A 134.6(3) 4_566 5_666 ?
F1 K1 F4A 91.3(3) . 5_666 ?
O1B K1 F4A 116.1(2) 5_666 5_666 ?
O2A K1 F4A 68.1(4) 3_656 5_666 ?
F2A K1 F4A 74.9(4) 3_655 5_666 ?
O2A K1 F4A 113.7(4) 4_566 5_666 ?
O1A K1 F4A 52.9(2) 5_666 5_666 ?
F1 K1 F5A 125.0(2) . 3_655 ?
O1B K1 F5A 75.2(3) 5_666 3_655 ?
O2A K1 F5A 133.0(4) 3_656 3_655 ?
F2A K1 F5A 4.7(3) 3_655 3_655 ?
O2A K1 F5A 66.3(3) 4_566 3_655 ?
O1A K1 F5A 68.3(3) 5_666 3_655 ?
F1 K1 F5A 109.0(3) . 4_566 ?
O1B K1 F5A 117.2(3) 5_666 4_566 ?
O2A K1 F5A 66.4(3) 3_656 4_566 ?
F2A K1 F5A 125.6(4) 3_655 4_566 ?
O2A K1 F5A 56.3(3) 4_566 4_566 ?
O1A K1 F5A 169.1(3) 5_666 4_566 ?
F1 K1 F1A 96.7(3) . 5_666 ?
O1B K1 F1A 111.8(3) 5_666 5_666 ?
O2A K1 F1A 76.3(4) 3_656 5_666 ?
F2A K1 F1A 65.7(4) 3_655 5_666 ?
O2A K1 F1A 108.1(4) 4_566 5_666 ?
O1A K1 F1A 51.1(2) 5_666 5_666 ?
F1 Mn1 F1 180.0 5_666 . ?
F1 Mn1 O1A 97.5(2) 5_666 5_666 ?
F1 Mn1 O1A 82.5(2) . 5_666 ?
F1 Mn1 O1A 82.5(2) 5_666 . ?
F1 Mn1 O1A 97.5(2) . . ?
O1A Mn1 O1A 180.0 5_666 . ?
F1 Mn1 O1B 94.3(3) 5_666 5_666 ?
F1 Mn1 O1B 85.7(3) . 5_666 ?
O1A Mn1 O1B 86.5(3) 5_666 5_666 ?
O1A Mn1 O1B 93.5(3) . 5_666 ?
F1 Mn1 O1B 85.7(3) 5_666 . ?
F1 Mn1 O1B 94.3(3) . . ?
O1A Mn1 O1B 93.5(3) 5_666 . ?
O1A Mn1 O1B 86.5(3) . . ?
O1B Mn1 O1B 180.0 5_666 . ?
F1 Mn1 K1 49.42(11) 5_666 5_666 ?
F1 Mn1 K1 130.58(11) . 5_666 ?
O1A Mn1 K1 126.5(2) 5_666 5_666 ?
O1A Mn1 K1 53.5(2) . 5_666 ?
O1B Mn1 K1 129.16(19) 5_666 5_666 ?
O1B Mn1 K1 50.84(19) . 5_666 ?
F1 Mn1 K1 130.58(11) 5_666 . ?
F1 Mn1 K1 49.42(11) . . ?
O1A Mn1 K1 53.5(2) 5_666 . ?
O1A Mn1 K1 126.5(2) . . ?
O1B Mn1 K1 50.84(19) 5_666 . ?
O1B Mn1 K1 129.16(19) . . ?
K1 Mn1 K1 180.0 5_666 . ?
F1 Mn1 K1 36.10(8) 5_666 7_565 ?
F1 Mn1 K1 143.90(8) . 7_565 ?
O1A Mn1 K1 62.0(2) 5_666 7_565 ?
O1A Mn1 K1 118.0(2) . 7_565 ?
O1B Mn1 K1 97.7(2) 5_666 7_565 ?
O1B Mn1 K1 82.3(2) . 7_565 ?
K1 Mn1 K1 73.38(7) 5_666 7_565 ?
K1 Mn1 K1 106.62(7) . 7_565 ?
F1 Mn1 K1 143.90(8) 5_666 3_656 ?
F1 Mn1 K1 36.10(8) . 3_656 ?
O1A Mn1 K1 118.0(2) 5_666 3_656 ?
O1A Mn1 K1 62.0(2) . 3_656 ?
O1B Mn1 K1 82.3(2) 5_666 3_656 ?
O1B Mn1 K1 97.7(2) . 3_656 ?
K1 Mn1 K1 106.62(7) 5_666 3_656 ?
K1 Mn1 K1 73.38(7) . 3_656 ?
K1 Mn1 K1 180.0 7_565 3_656 ?
C3A O1A Mn1 136.0(9) . . ?
C1A O1A Mn1 132.6(8) . . ?
C1A O1A K1 136.6(7) . 5_666 ?
Mn1 O1A K1 88.9(2) . 5_666 ?
C1A O2A K1 104.6(11) . 3_656 ?
C1A O2A K1 125.0(9) . 4_466 ?
K1 O2A K1 112.2(4) 3_656 4_466 ?
O1A C1A O2A 128.7(12) . . ?
O1A C1A C2A 117.4(9) . . ?
O2A C1A C2A 112.4(9) . . ?
O1A C1A K1 94.6(9) . 3_656 ?
O2A C1A K1 54.2(9) . 3_656 ?
C2A C1A K1 135.5(9) . 3_656 ?
F1A C2A F3A 106.5(11) . . ?
F1A C2A F2A 108.0(10) . . ?
F3A C2A F2A 107.1(10) . . ?
F1A C2A C1A 112.1(8) . . ?
F3A C2A C1A 111.1(9) . . ?
F2A C2A C1A 111.8(9) . . ?
C2A F1A K1 120.5(7) . 5_666 ?
C2A F2A K1 152.3(10) . 3_655 ?
C2A F2A K1 91.0(8) . 4_466 ?
K1 F2A K1 99.4(4) 3_655 4_466 ?
C2A F3A K1 94.2(7) . 4_466 ?
K1 O3A K1 115.0(4) 3_656 4_466 ?
O1A C3A O3A 131.1(11) . . ?
O1A C3A C4A 115.0(9) . . ?
O3A C3A C4A 113.2(9) . . ?
O1A C3A K1 89.8(9) . 3_656 ?
F6A C4A F5A 109.2(10) . . ?
F6A C4A F4A 106.1(11) . . ?
F5A C4A F4A 108.1(10) . . ?
F6A C4A C3A 110.4(9) . . ?
F5A C4A C3A 111.7(9) . . ?
F4A C4A C3A 111.3(8) . . ?
K1 F5A K1 94.3(4) 3_655 4_466 ?
C1B O1B Mn1 123.1(6) . . ?
C1B O1B K1 143.2(6) . 5_666 ?
Mn1 O1B K1 91.3(2) . 5_666 ?
O1B C1B O1B 130.8(11) . 3_656 ?
O1B C1B C2B 109.4(6) . . ?
O1B C1B C2B 119.6(7) 3_656 . ?
F3B C2B F2B 109.2(10) . . ?
F3B C2B F1B 107.0(11) . . ?
F2B C2B F1B 108.6(11) . . ?
F3B C2B C1B 109.9(9) . . ?
F2B C2B C1B 111.2(9) . . ?
F1B C2B C1B 110.9(8) . . ?

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
Mn1 O1A C1A O2A -12(3) . . . . ?
K1 O1A C1A O2A -171.4(14) 5_666 . . . ?
Mn1 O1A C1A C2A 152.9(8) . . . . ?
K1 O1A C1A C2A -6(3) 5_666 . . . ?
Mn1 O1A C1A K1 -59.0(15) . . . 3_656 ?
K1 O1A C1A K1 142.0(10) 5_666 . . 3_656 ?
K1 O2A C1A O1A -63(2) 3_656 . . . ?
K1 O2A C1A O1A 165.6(16) 4_466 . . . ?
K1 O2A C1A C2A 130.9(11) 3_656 . . . ?
K1 O2A C1A C2A 0(2) 4_466 . . . ?
K1 O2A C1A K1 -131.3(16) 4_466 . . 3_656 ?
O1A C1A C2A F1A 15(2) . . . . ?
O2A C1A C2A F1A -176.9(16) . . . . ?
K1 C1A C2A F1A -115.8(12) 3_656 . . . ?
O1A C1A C2A F3A 134.5(17) . . . . ?
O2A C1A C2A F3A -57.8(18) . . . . ?
K1 C1A C2A F3A 3.2(15) 3_656 . . . ?
O1A C1A C2A F2A -106.0(18) . . . . ?
O2A C1A C2A F2A 61.7(18) . . . . ?
K1 C1A C2A F2A 122.8(12) 3_656 . . . ?
F3A C2A F1A K1 -138.9(10) . . . 5_666 ?
F2A C2A F1A K1 106.4(11) . . . 5_666 ?
C1A C2A F1A K1 -17.1(14) . . . 5_666 ?
F1A C2A F2A K1 -82(2) . . . 3_655 ?
F3A C2A F2A K1 163.7(17) . . . 3_655 ?
C1A C2A F2A K1 42(2) . . . 3_655 ?
F1A C2A F2A K1 165.4(9) . . . 4_466 ?
F3A C2A F2A K1 51.1(9) . . . 4_466 ?
C1A C2A F2A K1 -70.9(8) . . . 4_466 ?
F1A C2A F3A K1 -168.2(8) . . . 4_466 ?
F2A C2A F3A K1 -52.9(9) . . . 4_466 ?
C1A C2A F3A K1 69.4(8) . . . 4_466 ?
Mn1 O1A C3A O3A -37(3) . . . . ?
K1 O1A C3A O3A 169.4(16) 5_666 . . . ?
Mn1 O1A C3A C4A 153.4(8) . . . . ?
K1 O1A C3A C4A 0(2) 5_666 . . . ?
Mn1 O1A C3A K1 -62.0(15) . . . 3_656 ?
K1 O1A C3A K1 144.4(9) 5_666 . . 3_656 ?
K1 O3A C3A O1A -35(3) 3_656 . . . ?
K1 O3A C3A O1A 159.2(17) 4_466 . . . ?
K1 O3A C3A C4A 134.4(11) 3_656 . . . ?
K1 O3A C3A C4A -31(2) 4_466 . . . ?
K1 O3A C3A K1 -165.5(19) 4_466 . . 3_656 ?
O1A C3A C4A F6A 104.5(17) . . . . ?
O3A C3A C4A F6A -66.9(18) . . . . ?
K1 C3A C4A F6A -16.0(15) 3_656 . . . ?
O1A C3A C4A F5A -133.9(16) . . . . ?
O3A C3A C4A F5A 54.7(18) . . . . ?
K1 C3A C4A F5A 105.6(13) 3_656 . . . ?
O1A C3A C4A F4A -13.0(19) . . . . ?
O3A C3A C4A F4A 175.6(15) . . . . ?
K1 C3A C4A F4A -133.5(11) 3_656 . . . ?
F6A C4A F4A K1 -99.1(12) . . . 5_666 ?
F5A C4A F4A K1 143.9(11) . . . 5_666 ?
C3A C4A F4A K1 21.0(15) . . . 5_666 ?
F6A C4A F5A K1 -174.2(9) . . . 3_655 ?
F4A C4A F5A K1 -59.3(13) . . . 3_655 ?
C3A C4A F5A K1 63.5(13) . . . 3_655 ?
F6A C4A F5A K1 75.2(10) . . . 4_466 ?
F4A C4A F5A K1 -169.9(9) . . . 4_466 ?
C3A C4A F5A K1 -47.1(10) . . . 4_466 ?
Mn1 O1B C1B O1B 32.2(4) . . . 3_656 ?
K1 O1B C1B O1B -171.2(10) 5_666 . . 3_656 ?
Mn1 O1B C1B C2B -142.2(6) . . . . ?
K1 O1B C1B C2B 14.4(10) 5_666 . . . ?
O1B C1B C2B F3B 143.6(9) . . . . ?
O1B C1B C2B F3B -31.5(11) 3_656 . . . ?
O1B C1B C2B F2B -95.4(10) . . . . ?
O1B C1B C2B F2B 89.5(11) 3_656 . . . ?
O1B C1B C2B F1B 25.5(11) . . . . ?
O1B C1B C2B F1B -149.6(9) 3_656 . . . ?

_refine_diff_density_max         1.069
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.275

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FAR_HNM_06_42_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2184179'
loop_
_audit_author_name
_audit_author_address
'Hashini Munasinghe'
;Wayne State University
United States of America
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2022-11-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT601_FAR_HNM_06_42_2_0m_a 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        131 Ang**3
RESPONSE: 
No model for any solvent molecule can be found as the electron density 
corresponding to the highest  peak  in  the  difference  map  is  0.69  e/A3. 
;
_vrf_PLAT220_FAR_HNM_06_42_2_0m_a 
;
PROBLEM: NonSolvent   Resd 1  F   Ueq(max)/Ueq(min) Range        4.5 Ratio 
RESPONSE:  The structure contains one F atom bonded to three Mn
cations in the center of gravity. Also, the F atoms 
in trifluoroacetato ligands show significant rotational disorder. Therefore,
the ratio of Ueq for the central F and TFA F is large.
;
_vrf_PLAT241_FAR_HNM_06_42_2_0m_a 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        F1E Check 
RESPONSE: Rotational disorder of CF3 moieties make some F atoms
show large Ueq parameters compared to ordered C atoms.
;
_vrf_PLAT905_FAR_HNM_06_42_2_0m_a 
;
PROBLEM: Negative K value in the Analysis of Variance ...     -1.074 Report
RESPONSE: It has been reported that integration of low intensity peaks 
in 2D detectors where the background is overestimated may lead to the
underestimation of intensities, as is the case for this dataset. 
This difference in K value only affects the lowest 15% of intensities
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 F14 K2 Mn1.50 O9'
_chemical_formula_weight         678.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   17.5481(9)
_cell_length_b                   13.7303(7)
_cell_length_c                   19.5024(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.993(2)
_cell_angle_gamma                90
_cell_volume                     4415.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7994
_cell_measurement_theta_min      2.225
_cell_measurement_theta_max      24.054

_exptl_crystal_description       Needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_F_000             2620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.253
_exptl_absorpt_coefficient_mu    1.404
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7155
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo sealed source'
_diffrn_measurement_device_type  'Bruker X8 Apex'
_diffrn_measurement_method       'ω and \j scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            128258
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.853
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10971
_reflns_number_gt                7790
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+5.7738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10971
_refine_ls_number_parameters     754
_refine_ls_number_restraints     733
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
K1 K 0.71831(4) 0.74798(4) 0.27617(3) 0.01790(12) Uani 1 1 d . . . . .
F1 F 0.60996(8) 0.43740(10) 0.34966(7) 0.0143(3) Uani 1 1 d . . . . .
Mn1 Mn 0.68587(2) 0.31371(3) 0.36044(2) 0.01237(8) Uani 1 1 d . . . . .
K2 K 0.41209(4) 0.48256(4) 0.08868(3) 0.01856(12) Uani 1 1 d . . . . .
Mn2 Mn 0.48436(2) 0.42339(3) 0.29395(2) 0.01366(8) Uani 1 1 d . . . . .
Mn3 Mn 0.66441(2) 0.57341(3) 0.39242(2) 0.01390(8) Uani 1 1 d . . . . .
K3 K 0.65308(4) 0.62772(5) 0.60089(3) 0.02915(15) Uani 1 1 d . . . . .
K4 K 0.69723(4) 0.16452(5) 0.52553(3) 0.02485(14) Uani 1 1 d . . . . .
C1A C 0.29947(15) 0.41645(19) 0.20245(14) 0.0174(5) Uani 1 1 d . . . . .
O1A O 0.35483(10) 0.41469(13) 0.26371(9) 0.0186(4) Uani 1 1 d . . . . .
F1A F 0.20670(11) 0.37653(17) 0.26312(10) 0.0462(5) Uani 1 1 d . . . . .
O2A O 0.30394(11) 0.41672(14) 0.14131(10) 0.0228(4) Uani 1 1 d . . . . .
F2A F 0.15706(10) 0.39154(18) 0.14697(10) 0.0507(6) Uani 1 1 d . . . . .
C2A C 0.21451(18) 0.4240(3) 0.20718(16) 0.0323(7) Uani 1 1 d . . . . .
F3A F 0.19666(12) 0.51750(17) 0.21564(11) 0.0519(6) Uani 1 1 d . . . . .
C1B C 0.52695(16) 0.21991(19) 0.37250(14) 0.0190(6) Uani 1 1 d . . . . .
F1B F 0.42007(11) 0.14316(13) 0.40236(11) 0.0386(5) Uani 1 1 d . . . . .
O1B O 0.47722(11) 0.28412(14) 0.34260(11) 0.0259(5) Uani 1 1 d . . . . .
C2B C 0.49088(18) 0.1274(2) 0.39424(17) 0.0272(7) Uani 1 1 d . . . . .
F2B F 0.48070(12) 0.05929(13) 0.34409(11) 0.0448(5) Uani 1 1 d . . . . .
O2B O 0.60163(11) 0.21812(13) 0.38738(10) 0.0184(4) Uani 1 1 d . . . . .
F3B F 0.54030(11) 0.09092(14) 0.45759(10) 0.0422(5) Uani 1 1 d . . . . .
O1C O 0.50621(11) 0.35894(13) 0.19994(9) 0.0192(4) Uani 1 1 d . . . . .
F1C F 0.51780(11) 0.34004(12) 0.06688(8) 0.0285(4) Uani 1 1 d . . . . .
C1C C 0.56492(15) 0.31264(18) 0.19551(13) 0.0138(5) Uani 1 1 d . . . . .
O2C O 0.63061(11) 0.29212(13) 0.24267(9) 0.0164(4) Uani 1 1 d . . . . .
F2C F 0.50435(12) 0.19669(13) 0.10363(9) 0.0381(5) Uani 1 1 d . . . . .
C2C C 0.55266(16) 0.27311(19) 0.11833(14) 0.0190(6) Uani 1 1 d . . . . .
F3C F 0.62149(10) 0.24725(14) 0.10965(9) 0.0358(5) Uani 1 1 d . . . . .
O1D O 0.76713(11) 0.19350(13) 0.36226(9) 0.0171(4) Uani 1 1 d . . . . .
O2D O 0.80787(11) 0.11510(13) 0.47028(9) 0.0197(4) Uani 1 1 d . . . . .
C1D C 0.80785(15) 0.13394(18) 0.40855(14) 0.0149(5) Uani 1 1 d . . . . .
C2D C 0.86602(17) 0.0725(2) 0.38246(15) 0.0238(6) Uani 0.793(10) 1 d . U P A 1
F1D F 0.8909(3) 0.1181(3) 0.3343(3) 0.0388(11) Uani 0.793(10) 1 d . U P A 1
F2D F 0.8273(2) -0.0093(3) 0.34666(19) 0.0307(8) Uani 0.793(10) 1 d . U P A 1
F3D F 0.9275(6) 0.0360(7) 0.4387(5) 0.0316(15) Uani 0.793(10) 1 d . U P A 1
C3D C 0.86602(17) 0.0725(2) 0.38246(15) 0.0238(6) Uani 0.207(10) 1 d . U P A 2
F4D F 0.8427(9) 0.0235(12) 0.3310(8) 0.034(3) Uani 0.207(10) 1 d . U P A 2
F5D F 0.9218(8) 0.1416(9) 0.3690(9) 0.0340(19) Uani 0.207(10) 1 d . U P A 2
F6D F 0.935(2) 0.048(3) 0.430(2) 0.026(3) Uani 0.207(10) 1 d . U P A 2
C1E C 0.75540(16) 0.4173(2) 0.51069(14) 0.0191(6) Uani 1 1 d . . . . .
F1E F 0.79642(15) 0.31834(14) 0.61781(9) 0.0535(6) Uani 1 1 d . . . . .
O1E O 0.74025(11) 0.33934(13) 0.47627(9) 0.0177(4) Uani 1 1 d . . . . .
C2E C 0.7998(2) 0.4078(2) 0.59350(16) 0.0315(7) Uani 1 1 d . . . . .
F2E F 0.76775(15) 0.46603(16) 0.63034(10) 0.0571(7) Uani 1 1 d . . . . .
O2E O 0.74057(12) 0.50233(14) 0.48927(10) 0.0257(5) Uani 1 1 d . . . . .
F3E F 0.87673(13) 0.43236(19) 0.61142(11) 0.0636(7) Uani 1 1 d . . . . .
O1F O 0.71298(11) 0.71671(13) 0.41573(10) 0.0192(4) Uani 1 1 d . . . . .
O2F O 0.71664(13) 0.73881(15) 0.53091(10) 0.0299(5) Uani 1 1 d . . . . .
C1F C 0.72156(16) 0.76459(19) 0.47303(15) 0.0198(6) Uani 1 1 d . . . . .
C2F C 0.74370(19) 0.8717(2) 0.46803(16) 0.0279(5) Uani 0.599(3) 1 d . U P B 1
F1F F 0.7040(3) 0.9121(4) 0.4059(3) 0.0319(10) Uani 0.599(3) 1 d . U P B 1
F2F F 0.8257(3) 0.8794(4) 0.4804(2) 0.0272(8) Uani 0.599(3) 1 d . U P B 1
F3F F 0.7328(3) 0.9278(3) 0.5208(2) 0.0336(8) Uani 0.599(3) 1 d . U P B 1
C3F C 0.74370(19) 0.8717(2) 0.46803(16) 0.0279(5) Uani 0.347(3) 1 d . U P B 2
F4F F 0.7276(6) 0.9014(7) 0.3969(5) 0.0303(13) Uani 0.347(3) 1 d . U P B 2
F5F F 0.8205(6) 0.8876(7) 0.4997(4) 0.0304(12) Uani 0.347(3) 1 d . U P B 2
F6F F 0.7018(4) 0.9331(5) 0.4951(4) 0.0327(11) Uani 0.347(3) 1 d . U P B 2
C4F C 0.74370(19) 0.8717(2) 0.46803(16) 0.0279(5) Uani 0.055(2) 1 d . U P B 3
F7F F 0.673(2) 0.929(2) 0.446(2) 0.032(2) Uani 0.055(2) 1 d . U P B 3
F8F F 0.769(2) 0.895(3) 0.4023(19) 0.0288(14) Uani 0.055(2) 1 d . U P B 3
F9F F 0.774(2) 0.910(3) 0.5416(19) 0.0304(14) Uani 0.055(2) 1 d . U P B 3
C1G C 0.78464(15) 0.48422(19) 0.32112(13) 0.0143(5) Uani 1 1 d . . . . .
O1G O 0.74877(11) 0.55747(13) 0.33257(10) 0.0182(4) Uani 1 1 d . . . . .
F1G F 0.92587(10) 0.49469(14) 0.34947(10) 0.0343(4) Uani 1 1 d . . . . .
C2G C 0.85620(16) 0.50357(18) 0.29475(14) 0.0181(5) Uani 1 1 d . . . . .
O2G O 0.77276(11) 0.39644(12) 0.32912(10) 0.0180(4) Uani 1 1 d . . . . .
F2G F 0.85421(11) 0.59142(12) 0.26635(10) 0.0330(4) Uani 1 1 d . . . . .
F3G F 0.85737(10) 0.43915(11) 0.24341(9) 0.0268(4) Uani 1 1 d . . . . .
C1H C 0.51369(16) 0.63321(18) 0.24787(14) 0.0160(5) Uani 1 1 d . . . . .
F1H F 0.42116(13) 0.76297(15) 0.22112(14) 0.0612(7) Uani 1 1 d . . . . .
O1H O 0.57958(11) 0.64945(13) 0.29661(10) 0.0214(4) Uani 1 1 d . . . . .
C2H C 0.47526(18) 0.7202(2) 0.19879(16) 0.0273(7) Uani 1 1 d . . . . .
F2H F 0.52911(12) 0.78657(12) 0.19641(10) 0.0403(5) Uani 1 1 d . . . . .
O2H O 0.47306(11) 0.55728(13) 0.23313(10) 0.0196(4) Uani 1 1 d . . . . .
F3H F 0.43688(12) 0.69124(13) 0.12967(10) 0.0454(5) Uani 1 1 d . . . . .
O1I O 0.57321(11) 0.59779(14) 0.44364(10) 0.0223(4) Uani 1 1 d . . . . .
O2I O 0.46671(11) 0.50118(14) 0.38696(10) 0.0233(4) Uani 1 1 d . . . . .
C1I C 0.50138(16) 0.5727(2) 0.42284(14) 0.0179(5) Uani 1 1 d . . . . .
C2I C 0.4446(2) 0.6415(2) 0.44473(18) 0.0345(7) Uani 0.940(3) 1 d . U P C 1
F1I F 0.48458(18) 0.7062(2) 0.49519(18) 0.0643(9) Uani 0.940(3) 1 d . U P C 1
F2I F 0.39811(16) 0.69159(18) 0.38870(14) 0.0628(8) Uani 0.940(3) 1 d . U P C 1
F3I F 0.39661(14) 0.59367(17) 0.47289(15) 0.0491(7) Uani 0.940(3) 1 d . U P C 1
C3I C 0.4446(2) 0.6415(2) 0.44473(18) 0.0345(7) Uani 0.060(3) 1 d . U P C 2
F4I F 0.366(2) 0.602(3) 0.422(2) 0.045(3) Uani 0.060(3) 1 d . U P C 2
F5I F 0.455(3) 0.728(3) 0.443(2) 0.048(3) Uani 0.060(3) 1 d . U P C 2
F6I F 0.476(3) 0.661(3) 0.514(2) 0.043(3) Uani 0.060(3) 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
K1 O1F 2.7884(19) . ?
K1 O1G 2.8171(19) . ?
K1 O2C 2.8629(19) 2_655 ?
K1 O1D 2.8957(18) 2_655 ?
K1 F3G 2.9073(17) 2_655 ?
K1 O1H 2.929(2) . ?
K1 F3C 2.9295(17) 2_655 ?
K1 O2G 2.9353(19) 2_655 ?
K1 F1D 2.945(3) 2_655 ?
K1 F8F 3.07(3) . ?
K1 F4F 3.121(9) . ?
K1 F2H 3.192(2) . ?
F1 Mn2 2.1065(14) . ?
F1 Mn1 2.1240(14) . ?
F1 Mn3 2.1333(14) . ?
Mn1 O2G 2.1506(18) . ?
Mn1 O1E 2.1595(17) . ?
Mn1 O2B 2.1715(18) . ?
Mn1 O1D 2.1736(18) . ?
Mn1 O2C 2.1864(17) . ?
Mn1 K4 3.7634(7) . ?
K2 O2A 2.609(2) . ?
K2 F5F 2.621(9) 4_575 ?
K2 F9F 2.72(4) 4_575 ?
K2 O2D 2.7544(18) 4_565 ?
K2 O1C 2.8047(18) . ?
K2 F1C 2.8267(17) . ?
K2 O2H 2.8412(19) . ?
K2 F2F 2.857(4) 4_575 ?
K2 F3H 2.966(2) . ?
K2 F6D 2.97(4) 2_655 ?
K2 F3D 3.040(9) 4_565 ?
K2 F3D 3.125(10) 2_655 ?
Mn2 O1A 2.1476(18) . ?
Mn2 O1B 2.1574(19) . ?
Mn2 O2H 2.1598(18) . ?
Mn2 O1C 2.1844(18) . ?
Mn2 O2I 2.2163(19) . ?
Mn2 K3 3.7281(8) 3_666 ?
Mn3 O1F 2.1306(18) . ?
Mn3 O2E 2.1402(19) . ?
Mn3 O1I 2.1829(19) . ?
Mn3 O1G 2.1870(18) . ?
Mn3 O1H 2.2125(18) . ?
K3 O2F 2.544(2) . ?
K3 O1A 2.7533(19) 3_666 ?
K3 O2I 2.819(2) 3_666 ?
K3 F2E 2.918(2) . ?
K3 O1I 2.9324(19) . ?
K3 F1A 2.937(2) 3_666 ?
K3 F6I 3.02(4) . ?
K3 O1B 3.103(2) 3_666 ?
K3 F1I 3.160(3) . ?
K3 F4I 3.19(4) 3_666 ?
K3 F3I 3.349(3) 3_666 ?
K3 F1B 3.390(2) 3_666 ?
K4 O2D 2.612(2) . ?
K4 O2A 2.6378(19) 4_666 ?
K4 O2B 2.7431(18) . ?
K4 O1E 2.7839(19) . ?
K4 F2A 2.8002(19) 4_666 ?
K4 F3B 2.8046(19) . ?
K4 F1E 2.930(2) . ?
K4 F6F 3.238(7) 1_545 ?
K4 F5I 3.30(4) 3_666 ?
K4 F3F 3.317(4) 1_545 ?
K4 F2I 3.379(2) 3_666 ?
K4 C1A 3.482(3) 4_666 ?
C1A O2A 1.221(3) . ?
C1A O1A 1.256(3) . ?
C1A C2A 1.528(4) . ?
F1A C2A 1.318(4) . ?
F2A C2A 1.336(3) . ?
C2A F3A 1.344(4) . ?
C1B O1B 1.237(3) . ?
C1B O2B 1.242(3) . ?
C1B C2B 1.542(4) . ?
F1B C2B 1.323(3) . ?
C2B F2B 1.320(4) . ?
C2B F3B 1.340(3) . ?
O1C C1C 1.239(3) . ?
F1C C2C 1.344(3) . ?
C1C O2C 1.237(3) . ?
C1C C2C 1.544(4) . ?
F2C C2C 1.317(3) . ?
C2C F3C 1.324(3) . ?
O1D C1D 1.246(3) . ?
O2D C1D 1.231(3) . ?
C1D C3D 1.539(4) . ?
C1D C2D 1.539(4) . ?
C2D F1D 1.321(4) . ?
C2D F3D 1.345(9) . ?
C2D F2D 1.373(5) . ?
C3D F4D 1.160(13) . ?
C3D F6D 1.29(4) . ?
C3D F5D 1.450(12) . ?
F5D F6D 1.71(3) . ?
C1E O2E 1.238(3) . ?
C1E O1E 1.243(3) . ?
C1E C2E 1.540(4) . ?
F1E C2E 1.326(4) . ?
C2E F3E 1.317(4) . ?
C2E F2E 1.322(4) . ?
O1F C1F 1.261(3) . ?
O2F C1F 1.214(3) . ?
C1F C4F 1.533(4) . ?
C1F C2F 1.533(4) . ?
C1F C3F 1.533(4) . ?
C2F F1F 1.297(5) . ?
C2F F3F 1.350(5) . ?
C2F F2F 1.380(6) . ?
C3F F5F 1.295(10) . ?
C3F F6F 1.340(7) . ?
C3F F4F 1.380(10) . ?
C4F F7F 1.40(4) . ?
C4F F9F 1.45(3) . ?
C4F F8F 1.52(4) . ?
C1G O2G 1.242(3) . ?
C1G O1G 1.246(3) . ?
C1G C2G 1.534(4) . ?
F1G C2G 1.325(3) . ?
C2G F2G 1.323(3) . ?
C2G F3G 1.341(3) . ?
C1H O2H 1.240(3) . ?
C1H O1H 1.240(3) . ?
C1H C2H 1.535(4) . ?
F1H C2H 1.311(4) . ?
C2H F2H 1.325(3) . ?
C2H F3H 1.345(3) . ?
O1I C1I 1.234(3) . ?
O2I C1I 1.238(3) . ?
C1I C3I 1.535(4) . ?
C1I C2I 1.535(4) . ?
C2I F2I 1.313(4) . ?
C2I F3I 1.326(4) . ?
C2I F1I 1.334(4) . ?
C3I F5I 1.20(4) . ?
C3I F6I 1.30(4) . ?
C3I F4I 1.40(4) . ?
F5I F6I 1.60(6) . ?

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
O1F K1 O1G 62.68(5) . . ?
O1F K1 O2C 119.96(5) . 2_655 ?
O1G K1 O2C 100.74(5) . 2_655 ?
O1F K1 O1D 155.97(5) . 2_655 ?
O1G K1 O1D 93.37(5) . 2_655 ?
O2C K1 O1D 63.53(5) 2_655 2_655 ?
O1F K1 F3G 95.79(5) . 2_655 ?
O1G K1 F3G 155.06(5) . 2_655 ?
O2C K1 F3G 101.16(5) 2_655 2_655 ?
O1D K1 F3G 107.02(5) 2_655 2_655 ?
O1F K1 O1H 59.28(5) . . ?
O1G K1 O1H 64.76(5) . . ?
O2C K1 O1H 164.67(6) 2_655 . ?
O1D K1 O1H 110.49(5) 2_655 . ?
F3G K1 O1H 94.08(5) 2_655 . ?
O1F K1 F3C 66.49(5) . 2_655 ?
O1G K1 F3C 72.26(5) . 2_655 ?
O2C K1 F3C 53.71(5) 2_655 2_655 ?
O1D K1 F3C 109.89(5) 2_655 2_655 ?
F3G K1 F3C 112.30(6) 2_655 2_655 ?
O1H K1 F3C 121.41(5) . 2_655 ?
O1F K1 O2G 144.82(5) . 2_655 ?
O1G K1 O2G 150.42(5) . 2_655 ?
O2C K1 O2G 59.34(5) 2_655 2_655 ?
O1D K1 O2G 58.96(5) 2_655 2_655 ?
F3G K1 O2G 54.01(5) 2_655 2_655 ?
O1H K1 O2G 131.42(5) . 2_655 ?
F3C K1 O2G 105.50(5) 2_655 2_655 ?
O1F K1 F1D 112.97(8) . 2_655 ?
O1G K1 F1D 73.29(11) . 2_655 ?
O2C K1 F1D 115.72(6) 2_655 2_655 ?
O1D K1 F1D 53.44(6) 2_655 2_655 ?
F3G K1 F1D 107.27(11) 2_655 2_655 ?
O1H K1 F1D 57.08(6) . 2_655 ?
F3C K1 F1D 140.31(11) 2_655 2_655 ?
O2G K1 F1D 94.93(10) 2_655 2_655 ?
O1F K1 F8F 54.2(7) . . ?
O1G K1 F8F 109.5(7) . . ?
O2C K1 F8F 86.5(7) 2_655 . ?
O1D K1 F8F 145.5(7) 2_655 . ?
F3G K1 F8F 60.3(7) 2_655 . ?
O1H K1 F8F 102.7(7) . . ?
F3C K1 F8F 57.0(7) 2_655 . ?
O2G K1 F8F 91.9(7) 2_655 . ?
O1F K1 F4F 51.56(18) . . ?
O1G K1 F4F 112.21(18) . . ?
O2C K1 F4F 98.16(17) 2_655 . ?
O1D K1 F4F 151.52(18) 2_655 . ?
F3G K1 F4F 52.67(18) 2_655 . ?
O1H K1 F4F 92.33(17) . . ?
F3C K1 F4F 68.88(18) 2_655 . ?
O2G K1 F4F 93.29(18) 2_655 . ?
O1F K1 F2H 97.17(6) . . ?
O1G K1 F2H 111.79(5) . . ?
O2C K1 F2H 139.18(5) 2_655 . ?
O1D K1 F2H 89.84(5) 2_655 . ?
F3G K1 F2H 55.52(5) 2_655 . ?
O1H K1 F2H 50.85(5) . . ?
F3C K1 F2H 159.85(6) 2_655 . ?
O2G K1 F2H 80.75(5) 2_655 . ?
F1D K1 F2H 55.65(9) 2_655 . ?
F8F K1 F2H 104.3(8) . . ?
F4F K1 F2H 91.90(18) . . ?
Mn2 F1 Mn1 119.22(6) . . ?
Mn2 F1 Mn3 122.10(7) . . ?
Mn1 F1 Mn3 118.64(6) . . ?
F1 Mn1 O2G 91.79(6) . . ?
F1 Mn1 O1E 90.64(6) . . ?
O2G Mn1 O1E 96.22(7) . . ?
F1 Mn1 O2B 92.95(6) . . ?
O2G Mn1 O2B 174.50(7) . . ?
O1E Mn1 O2B 86.52(7) . . ?
F1 Mn1 O1D 174.02(6) . . ?
O2G Mn1 O1D 83.16(7) . . ?
O1E Mn1 O1D 93.08(7) . . ?
O2B Mn1 O1D 91.95(7) . . ?
F1 Mn1 O2C 88.09(6) . . ?
O2G Mn1 O2C 82.89(7) . . ?
O1E Mn1 O2C 178.42(7) . . ?
O2B Mn1 O2C 94.48(7) . . ?
O1D Mn1 O2C 88.11(7) . . ?
F1 Mn1 K1 123.07(4) . 2_645 ?
O2G Mn1 K1 52.12(5) . 2_645 ?
O1E Mn1 K1 130.03(5) . 2_645 ?
O2B Mn1 K1 122.62(5) . 2_645 ?
O1D Mn1 K1 51.10(5) . 2_645 ?
O2C Mn1 K1 50.26(5) . 2_645 ?
F1 Mn1 K4 111.58(4) . . ?
O2G Mn1 K4 134.04(5) . . ?
O1E Mn1 K4 47.04(5) . . ?
O2B Mn1 K4 46.00(5) . . ?
O1D Mn1 K4 74.34(5) . . ?
O2C Mn1 K4 134.40(5) . . ?
K1 Mn1 K4 125.215(17) 2_645 . ?
O2A K2 F5F 97.6(2) . 4_575 ?
O2A K2 F9F 68.5(8) . 4_575 ?
O2A K2 O2D 78.30(6) . 4_565 ?
O2A K2 O1C 78.53(6) . . ?
F5F K2 O1C 171.8(2) 4_575 . ?
F9F K2 O1C 144.2(8) 4_575 . ?
O2D K2 O1C 113.61(6) 4_565 . ?
O2A K2 F1C 114.99(6) . . ?
F5F K2 F1C 131.0(2) 4_575 . ?
F9F K2 F1C 151.8(8) 4_575 . ?
O2D K2 F1C 79.56(5) 4_565 . ?
O1C K2 F1C 56.93(5) . . ?
O2A K2 O2H 79.22(6) . . ?
F5F K2 O2H 110.4(2) 4_575 . ?
F9F K2 O2H 97.4(8) 4_575 . ?
O2D K2 O2H 157.52(6) 4_565 . ?
O1C K2 O2H 61.90(5) . . ?
F1C K2 O2H 110.80(5) . . ?
O2A K2 F2F 104.32(11) . 4_575 ?
O2D K2 F2F 70.79(12) 4_565 4_575 ?
O1C K2 F2F 175.34(12) . 4_575 ?
F1C K2 F2F 123.90(10) . 4_575 ?
O2H K2 F2F 114.71(11) . 4_575 ?
O2A K2 F3H 106.74(6) . . ?
F5F K2 F3H 61.4(2) 4_575 . ?
F9F K2 F3H 66.4(8) 4_575 . ?
O2D K2 F3H 133.65(5) 4_565 . ?
O1C K2 F3H 112.50(5) . . ?
F1C K2 F3H 131.75(6) . . ?
O2H K2 F3H 54.07(5) . . ?
F2F K2 F3H 63.27(11) 4_575 . ?
O2A K2 F6D 164.5(8) . 2_655 ?
O2D K2 F6D 114.4(6) 4_565 2_655 ?
O1C K2 F6D 87.8(8) . 2_655 ?
F1C K2 F6D 61.7(7) . 2_655 ?
O2H K2 F6D 87.9(6) . 2_655 ?
F2F K2 F6D 88.8(8) 4_575 2_655 ?
F3H K2 F6D 71.6(6) . 2_655 ?
O2A K2 F3D 131.76(19) . 4_565 ?
O2D K2 F3D 53.46(19) 4_565 4_565 ?
O1C K2 F3D 118.11(19) . 4_565 ?
F1C K2 F3D 61.20(19) . 4_565 ?
O2H K2 F3D 149.01(19) . 4_565 ?
F2F K2 F3D 62.8(2) 4_575 4_565 ?
F3H K2 F3D 106.69(19) . 4_565 ?
O2A K2 F3D 165.27(19) . 2_655 ?
O2D K2 F3D 110.47(14) 4_565 2_655 ?
O1C K2 F3D 87.0(2) . 2_655 ?
F1C K2 F3D 57.41(17) . 2_655 ?
O2H K2 F3D 91.64(14) . 2_655 ?
F2F K2 F3D 90.0(2) 4_575 2_655 ?
F3H K2 F3D 76.21(16) . 2_655 ?
F3D K2 F3D 58.2(3) 4_565 2_655 ?
F1 Mn2 O1A 165.74(6) . . ?
F1 Mn2 O1B 93.55(6) . . ?
O1A Mn2 O1B 81.73(7) . . ?
F1 Mn2 O2H 95.11(6) . . ?
O1A Mn2 O2H 90.38(7) . . ?
O1B Mn2 O2H 171.03(7) . . ?
F1 Mn2 O1C 90.98(6) . . ?
O1A Mn2 O1C 102.71(7) . . ?
O1B Mn2 O1C 93.63(8) . . ?
O2H Mn2 O1C 83.88(7) . . ?
F1 Mn2 O2I 87.03(6) . . ?
O1A Mn2 O2I 79.66(7) . . ?
O1B Mn2 O2I 91.24(8) . . ?
O2H Mn2 O2I 91.55(7) . . ?
O1C Mn2 O2I 174.84(7) . . ?
F1 Mn2 K3 119.53(4) . 3_666 ?
O1A Mn2 K3 46.96(5) . 3_666 ?
O1B Mn2 K3 56.31(6) . 3_666 ?
O2H Mn2 K3 120.47(5) . 3_666 ?
O1C Mn2 K3 135.86(5) . 3_666 ?
O2I Mn2 K3 48.90(5) . 3_666 ?
F1 Mn2 K2 115.58(4) . . ?
O1A Mn2 K2 77.57(5) . . ?
O1B Mn2 K2 126.61(6) . . ?
O2H Mn2 K2 46.66(5) . . ?
O1C Mn2 K2 45.79(5) . . ?
O2I Mn2 K2 131.37(5) . . ?
K3 Mn2 K2 124.518(17) 3_666 . ?
O1F Mn3 F1 170.02(6) . . ?
O1F Mn3 O2E 98.58(7) . . ?
F1 Mn3 O2E 90.39(6) . . ?
O1F Mn3 O1I 93.63(7) . . ?
F1 Mn3 O1I 90.72(6) . . ?
O2E Mn3 O1I 90.02(8) . . ?
O1F Mn3 O1G 84.95(7) . . ?
F1 Mn3 O1G 89.90(6) . . ?
O2E Mn3 O1G 95.33(8) . . ?
O1I Mn3 O1G 174.61(7) . . ?
O1F Mn3 O1H 81.32(7) . . ?
F1 Mn3 O1H 90.05(6) . . ?
O2E Mn3 O1H 175.83(8) . . ?
O1I Mn3 O1H 85.83(7) . . ?
O1G Mn3 O1H 88.82(7) . . ?
O1F Mn3 K1 49.80(5) . . ?
F1 Mn3 K1 120.67(4) . . ?
O2E Mn3 K1 129.29(6) . . ?
O1I Mn3 K1 124.86(5) . . ?
O1G Mn3 K1 50.65(5) . . ?
O1H Mn3 K1 53.58(5) . . ?
O2F K3 O1A 144.71(6) . 3_666 ?
O2F K3 O2I 153.84(6) . 3_666 ?
O1A K3 O2I 60.21(5) 3_666 3_666 ?
O2F K3 F2E 99.35(7) . . ?
O1A K3 F2E 84.71(6) 3_666 . ?
O2I K3 F2E 89.41(7) 3_666 . ?
O2F K3 O1I 70.34(6) . . ?
O1A K3 O1I 144.14(6) 3_666 . ?
O2I K3 O1I 84.05(6) 3_666 . ?
F2E K3 O1I 98.63(6) . . ?
O2F K3 F1A 96.36(6) . 3_666 ?
O1A K3 F1A 55.34(5) 3_666 3_666 ?
O2I K3 F1A 109.28(6) 3_666 3_666 ?
F2E K3 F1A 59.92(6) . 3_666 ?
O1I K3 F1A 153.47(6) . 3_666 ?
O2F K3 F6I 99.5(8) . . ?
O1A K3 F6I 101.0(8) 3_666 . ?
O2I K3 F6I 59.2(8) 3_666 . ?
F2E K3 F6I 137.1(8) . . ?
O1I K3 F6I 53.3(8) . . ?
F1A K3 F6I 153.2(7) 3_666 . ?
O2F K3 O1B 117.90(7) . 3_666 ?
O1A K3 O1B 57.12(5) 3_666 3_666 ?
O2I K3 O1B 63.51(5) 3_666 3_666 ?
F2E K3 O1B 140.26(6) . 3_666 ?
O1I K3 O1B 106.22(6) . 3_666 ?
F1A K3 O1B 100.29(6) 3_666 3_666 ?
O2F K3 F1I 85.96(8) . . ?
O1A K3 F1I 110.79(7) 3_666 . ?
O2I K3 F1I 73.18(8) 3_666 . ?
F2E K3 F1I 144.71(6) . . ?
O1I K3 F1I 50.18(6) . . ?
F1A K3 F1I 154.66(7) 3_666 . ?
O1B K3 F1I 57.31(6) 3_666 . ?
O2F K3 F4I 124.3(7) . 3_666 ?
O1A K3 F4I 83.5(7) 3_666 3_666 ?
O2I K3 F4I 49.0(6) 3_666 3_666 ?
F2E K3 F4I 46.2(7) . 3_666 ?
O1I K3 F4I 74.0(8) . 3_666 ?
F1A K3 F4I 97.1(8) 3_666 3_666 ?
O1B K3 F4I 112.3(6) 3_666 3_666 ?
F1I K3 F4I 102.4(7) . 3_666 ?
O2F K3 F3I 114.28(6) . 3_666 ?
O1A K3 F3I 97.41(6) 3_666 3_666 ?
O2I K3 F3I 51.25(5) 3_666 3_666 ?
F2E K3 F3I 56.96(6) . 3_666 ?
O1I K3 F3I 57.47(6) . 3_666 ?
F1A K3 F3I 112.62(7) 3_666 3_666 ?
O1B K3 F3I 113.04(5) 3_666 3_666 ?
F1I K3 F3I 88.93(6) . 3_666 ?
O2F K3 F1B 70.51(6) . 3_666 ?
O1A K3 F1B 94.09(5) 3_666 3_666 ?
O2I K3 F1B 107.20(5) 3_666 3_666 ?
F2E K3 F1B 160.18(6) . 3_666 ?
O1I K3 F1B 93.90(5) . 3_666 ?
F1A K3 F1B 103.31(6) 3_666 3_666 ?
O1B K3 F1B 47.50(5) 3_666 3_666 ?
F1I K3 F1B 53.66(6) . 3_666 ?
F3I K3 F1B 142.47(6) 3_666 3_666 ?
O2D K4 O2A 80.39(6) . 4_666 ?
O2D K4 O2B 87.47(6) . . ?
O2A K4 O2B 166.17(6) 4_666 . ?
O2D K4 O1E 75.77(6) . . ?
O2A K4 O1E 117.59(6) 4_666 . ?
O2B K4 O1E 64.96(5) . . ?
O2D K4 F2A 135.66(6) . 4_666 ?
O2A K4 F2A 58.00(6) 4_666 4_666 ?
O2B K4 F2A 131.16(6) . 4_666 ?
O1E K4 F2A 134.85(7) . 4_666 ?
O2D K4 F3B 117.38(7) . . ?
O2A K4 F3B 123.16(6) 4_666 . ?
O2B K4 F3B 57.36(5) . . ?
O1E K4 F3B 119.08(5) . . ?
F2A K4 F3B 79.05(6) 4_666 . ?
O2D K4 F1E 94.10(7) . . ?
O2A K4 F1E 71.36(6) 4_666 . ?
O2B K4 F1E 116.44(6) . . ?
O1E K4 F1E 54.29(5) . . ?
F2A K4 F1E 86.96(7) 4_666 . ?
F3B K4 F1E 146.19(7) . . ?
O2D K4 F6F 66.48(13) . 1_545 ?
O2A K4 F6F 71.78(14) 4_666 1_545 ?
O2B K4 F6F 97.36(14) . 1_545 ?
O1E K4 F6F 139.11(14) . 1_545 ?
F2A K4 F6F 85.11(14) 4_666 1_545 ?
F3B K4 F6F 69.00(13) . 1_545 ?
F1E K4 F6F 140.63(14) . 1_545 ?
O2D K4 F5I 163.6(7) . 3_666 ?
O2A K4 F5I 114.5(8) 4_666 3_666 ?
O2B K4 F5I 78.4(8) . 3_666 ?
O1E K4 F5I 90.6(7) . 3_666 ?
F2A K4 F5I 60.7(7) 4_666 3_666 ?
F3B K4 F5I 61.4(8) . 3_666 ?
F1E K4 F5I 84.9(8) . 3_666 ?
F6F K4 F5I 123.2(7) 1_545 3_666 ?
O2D K4 F3F 63.92(8) . 1_545 ?
O2A K4 F3F 61.58(9) 4_666 1_545 ?
O2B K4 F3F 107.06(8) . 1_545 ?
O1E K4 F3F 139.41(8) . 1_545 ?
F2A K4 F3F 81.86(8) 4_666 1_545 ?
F3B K4 F3F 78.32(9) . 1_545 ?
F1E K4 F3F 130.19(9) . 1_545 ?
O2D K4 F2I 156.93(7) . 3_666 ?
O2A K4 F2I 98.64(6) 4_666 3_666 ?
O2B K4 F2I 95.12(6) . 3_666 ?
O1E K4 F2I 84.57(6) . 3_666 ?
F2A K4 F2I 55.35(6) 4_666 3_666 ?
F3B K4 F2I 82.65(7) . 3_666 ?
F1E K4 F2I 64.22(7) . 3_666 ?
F3F K4 F2I 135.77(8) 1_545 3_666 ?
O2D K4 C1A 97.01(6) . 4_666 ?
O2A K4 C1A 16.74(6) 4_666 4_666 ?
O2B K4 C1A 173.58(6) . 4_666 ?
O1E K4 C1A 120.57(6) . 4_666 ?
F2A K4 C1A 42.91(6) 4_666 4_666 ?
F3B K4 C1A 116.30(6) . 4_666 ?
F1E K4 C1A 67.97(6) . 4_666 ?
F3F K4 C1A 71.13(8) 1_545 4_666 ?
F2I K4 C1A 82.57(6) 3_666 4_666 ?
O2A C1A O1A 129.9(3) . . ?
O2A C1A C2A 116.6(2) . . ?
O1A C1A C2A 113.4(2) . . ?
O2A C1A K4 38.46(13) . 4_565 ?
O1A C1A K4 154.84(18) . 4_565 ?
C2A C1A K4 84.20(15) . 4_565 ?
C1A O1A Mn2 131.43(17) . . ?
C1A O1A K3 129.79(17) . 3_666 ?
Mn2 O1A K3 98.29(6) . 3_666 ?
C2A F1A K3 117.72(16) . 3_666 ?
C1A O2A K2 133.11(17) . . ?
C1A O2A K4 124.80(17) . 4_565 ?
K2 O2A K4 102.05(6) . 4_565 ?
C2A F2A K4 120.18(17) . 4_565 ?
F1A C2A F2A 107.5(3) . . ?
F1A C2A F3A 106.0(3) . . ?
F2A C2A F3A 106.8(3) . . ?
F1A C2A C1A 113.3(3) . . ?
F2A C2A C1A 112.5(2) . . ?
F3A C2A C1A 110.2(3) . . ?
O1B C1B O2B 130.0(2) . . ?
O1B C1B C2B 115.3(2) . . ?
O2B C1B C2B 114.8(2) . . ?
O1B C1B K4 144.44(19) . . ?
O2B C1B K4 43.39(12) . . ?
C2B C1B K4 84.14(15) . . ?
C2B F1B K3 120.99(16) . 3_666 ?
C1B O1B Mn2 134.52(18) . . ?
C1B O1B K3 126.67(17) . 3_666 ?
Mn2 O1B K3 88.34(7) . 3_666 ?
F2B C2B F1B 108.1(2) . . ?
F2B C2B F3B 107.4(2) . . ?
F1B C2B F3B 106.8(3) . . ?
F2B C2B C1B 110.1(2) . . ?
F1B C2B C1B 112.8(2) . . ?
F3B C2B C1B 111.3(2) . . ?
C1B O2B Mn1 133.06(17) . . ?
C1B O2B K4 118.49(16) . . ?
Mn1 O2B K4 99.29(7) . . ?
C2B F3B K4 121.49(16) . . ?
C1C O1C Mn2 130.95(16) . . ?
C1C O1C K2 122.72(16) . . ?
Mn2 O1C K2 100.27(7) . . ?
C2C F1C K2 121.04(15) . . ?
O2C C1C O1C 130.6(2) . . ?
O2C C1C C2C 115.4(2) . . ?
O1C C1C C2C 114.0(2) . . ?
C1C O2C Mn1 135.74(17) . . ?
C1C O2C K1 128.42(16) . 2_645 ?
Mn1 O2C K1 93.78(6) . 2_645 ?
F2C C2C F3C 107.8(2) . . ?
F2C C2C F1C 106.7(2) . . ?
F3C C2C F1C 106.9(2) . . ?
F2C C2C C1C 110.9(2) . . ?
F3C C2C C1C 112.9(2) . . ?
F1C C2C C1C 111.3(2) . . ?
C2C F3C K1 125.60(14) . 2_645 ?
C1D O1D Mn1 136.11(17) . . ?
C1D O1D K1 129.29(16) . 2_645 ?
Mn1 O1D K1 93.16(6) . 2_645 ?
C1D O2D K4 126.66(16) . . ?
C1D O2D K2 134.43(17) . 4_666 ?
K4 O2D K2 98.91(6) . 4_666 ?
O2D C1D O1D 130.9(2) . . ?
O2D C1D C3D 115.4(2) . . ?
O1D C1D C3D 113.7(2) . . ?
O2D C1D C2D 115.4(2) . . ?
O1D C1D C2D 113.7(2) . . ?
O2D C1D K4 36.90(13) . . ?
O1D C1D K4 94.89(16) . . ?
C3D C1D K4 149.57(17) . . ?
C2D C1D K4 149.57(17) . . ?
F1D C2D F3D 112.8(5) . . ?
F1D C2D F2D 104.6(3) . . ?
F3D C2D F2D 103.3(5) . . ?
F1D C2D C1D 113.1(2) . . ?
F3D C2D C1D 111.9(5) . . ?
F2D C2D C1D 110.4(3) . . ?
C2D F1D K1 121.1(2) . 2_645 ?
C2D F3D K2 120.3(6) . 4_666 ?
C2D F3D K2 117.8(5) . 2_645 ?
K2 F3D K2 121.8(3) 4_666 2_645 ?
F4D C3D F6D 116(2) . . ?
F4D C3D F5D 106.5(8) . . ?
F6D C3D F5D 76.9(15) . . ?
F4D C3D C1D 121.7(7) . . ?
F6D C3D C1D 118(2) . . ?
F5D C3D C1D 105.4(5) . . ?
C3D F5D F6D 47.4(14) . . ?
C3D F6D F5D 55.7(13) . . ?
K2 F6D K2 118.9(12) 2_645 4_666 ?
O2E C1E O1E 130.4(2) . . ?
O2E C1E C2E 114.0(2) . . ?
O1E C1E C2E 115.6(2) . . ?
C2E F1E K4 122.56(16) . . ?
C1E O1E Mn1 129.92(17) . . ?
C1E O1E K4 126.10(16) . . ?
Mn1 O1E K4 98.37(7) . . ?
F3E C2E F2E 106.8(3) . . ?
F3E C2E F1E 108.0(3) . . ?
F2E C2E F1E 106.6(3) . . ?
F3E C2E C1E 111.2(3) . . ?
F2E C2E C1E 111.2(2) . . ?
F1E C2E C1E 112.6(2) . . ?
C2E F2E K3 138.23(17) . . ?
C1E O2E Mn3 136.40(17) . . ?
C1F O1F Mn3 126.06(17) . . ?
C1F O1F K1 138.71(17) . . ?
Mn3 O1F K1 94.50(6) . . ?
C1F O2F K3 149.01(18) . . ?
O2F C1F O1F 130.3(3) . . ?
O2F C1F C4F 116.1(2) . . ?
O1F C1F C4F 113.6(2) . . ?
O2F C1F C2F 116.1(2) . . ?
O1F C1F C2F 113.6(2) . . ?
O2F C1F C3F 116.1(2) . . ?
O1F C1F C3F 113.6(2) . . ?
F1F C2F F3F 107.3(4) . . ?
F1F C2F F2F 109.0(3) . . ?
F3F C2F F2F 103.6(3) . . ?
F1F C2F C1F 113.7(3) . . ?
F3F C2F C1F 113.2(3) . . ?
F2F C2F C1F 109.5(3) . . ?
C2F F2F K2 116.0(3) . 4_676 ?
C2F F3F K2 99.1(3) . 4_676 ?
C2F F3F K4 131.1(3) . 1_565 ?
K2 F3F K4 77.30(8) 4_676 1_565 ?
F5F C3F F6F 109.2(5) . . ?
F5F C3F F4F 104.5(6) . . ?
F6F C3F F4F 105.0(5) . . ?
F5F C3F C1F 112.1(5) . . ?
F6F C3F C1F 113.2(4) . . ?
F4F C3F C1F 112.2(5) . . ?
C3F F4F K1 120.0(5) . . ?
F7F C4F F9F 95(2) . . ?
F7F C4F F8F 95(2) . . ?
F9F C4F F8F 130(2) . . ?
F7F C4F C1F 110.2(14) . . ?
F9F C4F C1F 107.5(14) . . ?
F8F C4F C1F 114.1(13) . . ?
C4F F8F K1 116.7(17) . . ?
O2G C1G O1G 130.1(2) . . ?
O2G C1G C2G 113.7(2) . . ?
O1G C1G C2G 116.2(2) . . ?
C1G O1G Mn3 130.68(17) . . ?
C1G O1G K1 135.99(16) . . ?
Mn3 O1G K1 92.45(6) . . ?
F2G C2G F1G 107.8(2) . . ?
F2G C2G F3G 107.1(2) . . ?
F1G C2G F3G 107.2(2) . . ?
F2G C2G C1G 113.0(2) . . ?
F1G C2G C1G 110.5(2) . . ?
F3G C2G C1G 111.1(2) . . ?
C1G O2G Mn1 135.56(17) . . ?
C1G O2G K1 122.32(16) . 2_645 ?
Mn1 O2G K1 92.55(6) . 2_645 ?
C2G F2G K1 119.41(15) . . ?
C2G F3G K1 124.78(14) . 2_645 ?
O2H C1H O1H 129.8(2) . . ?
O2H C1H C2H 114.5(2) . . ?
O1H C1H C2H 115.7(2) . . ?
C1H O1H Mn3 138.08(17) . . ?
C1H O1H K1 125.38(16) . . ?
Mn3 O1H K1 88.99(6) . . ?
F1H C2H F2H 108.0(3) . . ?
F1H C2H F3H 107.1(3) . . ?
F2H C2H F3H 106.7(2) . . ?
F1H C2H C1H 110.8(3) . . ?
F2H C2H C1H 113.0(2) . . ?
F3H C2H C1H 111.0(2) . . ?
C2H F2H K1 120.27(16) . . ?
C1H O2H Mn2 130.59(17) . . ?
C1H O2H K2 121.68(16) . . ?
Mn2 O2H K2 99.78(7) . . ?
C2H F3H K2 122.20(15) . . ?
C1I O1I Mn3 129.27(17) . . ?
C1I O1I K3 116.89(16) . . ?
Mn3 O1I K3 109.70(7) . . ?
C1I O2I Mn2 131.73(17) . . ?
C1I O2I K3 133.38(17) . 3_666 ?
Mn2 O2I K3 94.77(7) . 3_666 ?
O1I C1I O2I 131.1(3) . . ?
O1I C1I C3I 115.0(3) . . ?
O2I C1I C3I 113.9(2) . . ?
O1I C1I C2I 115.0(3) . . ?
O2I C1I C2I 113.9(2) . . ?
F2I C2I F3I 107.6(3) . . ?
F2I C2I F1I 106.5(3) . . ?
F3I C2I F1I 105.8(3) . . ?
F2I C2I C1I 111.6(3) . . ?
F3I C2I C1I 112.0(3) . . ?
F1I C2I C1I 112.8(3) . . ?
C2I F1I K3 113.1(2) . . ?
C2I F2I K4 99.59(19) . 3_666 ?
C2I F3I K3 112.35(19) . 3_666 ?
F5I C3I F6I 79(3) . . ?
F5I C3I F4I 121(2) . . ?
F6I C3I F4I 115(2) . . ?
F5I C3I C1I 118.4(18) . . ?
F6I C3I C1I 109.2(18) . . ?
F4I C3I C1I 109.5(14) . . ?
C3I F5I F6I 53(2) . . ?
C3I F6I F5I 47.5(19) . . ?
C3I F6I K3 123(2) . . ?
F5I F6I K3 117(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2A C1A O1A Mn2 5.9(4) . . . . ?
C2A C1A O1A Mn2 -170.99(19) . . . . ?
K4 C1A O1A Mn2 57.6(5) 4_565 . . . ?
O2A C1A O1A K3 -164.3(2) . . . 3_666 ?
C2A C1A O1A K3 18.8(3) . . . 3_666 ?
K4 C1A O1A K3 -112.6(4) 4_565 . . 3_666 ?
O1A C1A O2A K2 -29.4(4) . . . . ?
C2A C1A O2A K2 147.4(2) . . . . ?
K4 C1A O2A K2 -177.0(3) 4_565 . . . ?
O1A C1A O2A K4 147.6(2) . . . 4_565 ?
C2A C1A O2A K4 -35.6(3) . . . 4_565 ?
K3 F1A C2A F2A 160.19(17) 3_666 . . . ?
K3 F1A C2A F3A -85.8(2) 3_666 . . . ?
K3 F1A C2A C1A 35.2(3) 3_666 . . . ?
K4 F2A C2A F1A -130.9(2) 4_565 . . . ?
K4 F2A C2A F3A 115.6(2) 4_565 . . . ?
K4 F2A C2A C1A -5.5(4) 4_565 . . . ?
O2A C1A C2A F1A 147.4(3) . . . . ?
O1A C1A C2A F1A -35.2(4) . . . . ?
K4 C1A C2A F1A 126.1(2) 4_565 . . . ?
O2A C1A C2A F2A 25.2(4) . . . . ?
O1A C1A C2A F2A -157.5(3) . . . . ?
K4 C1A C2A F2A 3.8(3) 4_565 . . . ?
O2A C1A C2A F3A -93.9(3) . . . . ?
O1A C1A C2A F3A 83.4(3) . . . . ?
K4 C1A C2A F3A -115.3(2) 4_565 . . . ?
O2B C1B O1B Mn2 3.8(5) . . . . ?
C2B C1B O1B Mn2 -175.64(19) . . . . ?
K4 C1B O1B Mn2 66.6(4) . . . . ?
O2B C1B O1B K3 -129.1(3) . . . 3_666 ?
C2B C1B O1B K3 51.4(3) . . . 3_666 ?
K4 C1B O1B K3 -66.4(4) . . . 3_666 ?
K3 F1B C2B F2B -130.48(18) 3_666 . . . ?
K3 F1B C2B F3B 114.20(19) 3_666 . . . ?
K3 F1B C2B C1B -8.5(3) 3_666 . . . ?
O1B C1B C2B F2B 97.7(3) . . . . ?
O2B C1B C2B F2B -81.9(3) . . . . ?
K4 C1B C2B F2B -113.5(2) . . . . ?
O1B C1B C2B F1B -23.2(4) . . . . ?
O2B C1B C2B F1B 157.3(2) . . . . ?
K4 C1B C2B F1B 125.7(2) . . . . ?
O1B C1B C2B F3B -143.3(3) . . . . ?
O2B C1B C2B F3B 37.2(4) . . . . ?
K4 C1B C2B F3B 5.6(2) . . . . ?
O1B C1B O2B Mn1 -8.1(5) . . . . ?
C2B C1B O2B Mn1 171.33(18) . . . . ?
K4 C1B O2B Mn1 -139.3(3) . . . . ?
O1B C1B O2B K4 131.2(3) . . . . ?
C2B C1B O2B K4 -49.3(3) . . . . ?
F2B C2B F3B K4 112.5(2) . . . . ?
F1B C2B F3B K4 -131.80(18) . . . . ?
C1B C2B F3B K4 -8.2(3) . . . . ?
Mn2 O1C C1C O2C -3.3(4) . . . . ?
K2 O1C C1C O2C 143.6(2) . . . . ?
Mn2 O1C C1C C2C 175.59(16) . . . . ?
K2 O1C C1C C2C -37.5(3) . . . . ?
O1C C1C O2C Mn1 3.5(4) . . . . ?
C2C C1C O2C Mn1 -175.39(17) . . . . ?
O1C C1C O2C K1 -155.7(2) . . . 2_645 ?
C2C C1C O2C K1 25.4(3) . . . 2_645 ?
K2 F1C C2C F2C 92.1(2) . . . . ?
K2 F1C C2C F3C -152.83(15) . . . . ?
K2 F1C C2C C1C -29.1(3) . . . . ?
O2C C1C C2C F2C 103.3(3) . . . . ?
O1C C1C C2C F2C -75.8(3) . . . . ?
O2C C1C C2C F3C -17.8(3) . . . . ?
O1C C1C C2C F3C 163.1(2) . . . . ?
O2C C1C C2C F1C -138.0(2) . . . . ?
O1C C1C C2C F1C 42.9(3) . . . . ?
F2C C2C F3C K1 -118.47(19) . . . 2_645 ?
F1C C2C F3C K1 127.15(17) . . . 2_645 ?
C1C C2C F3C K1 4.4(3) . . . 2_645 ?
K4 O2D C1D O1D 15.2(4) . . . . ?
K2 O2D C1D O1D -164.55(19) 4_666 . . . ?
K4 O2D C1D C3D -163.08(17) . . . . ?
K2 O2D C1D C3D 17.2(3) 4_666 . . . ?
K4 O2D C1D C2D -163.08(17) . . . . ?
K2 O2D C1D C2D 17.2(3) 4_666 . . . ?
K2 O2D C1D K4 -179.7(3) 4_666 . . . ?
Mn1 O1D C1D O2D 10.6(4) . . . . ?
K1 O1D C1D O2D 173.0(2) 2_645 . . . ?
Mn1 O1D C1D C3D -171.16(18) . . . . ?
K1 O1D C1D C3D -8.7(3) 2_645 . . . ?
Mn1 O1D C1D C2D -171.16(18) . . . . ?
K1 O1D C1D C2D -8.7(3) 2_645 . . . ?
Mn1 O1D C1D K4 19.6(2) . . . . ?
K1 O1D C1D K4 -177.94(12) 2_645 . . . ?
O2D C1D C2D F1D -152.4(3) . . . . ?
O1D C1D C2D F1D 29.0(4) . . . . ?
K4 C1D C2D F1D -172.6(3) . . . . ?
O2D C1D C2D F3D -23.7(5) . . . . ?
O1D C1D C2D F3D 157.8(5) . . . . ?
K4 C1D C2D F3D -43.9(6) . . . . ?
O2D C1D C2D F2D 90.7(3) . . . . ?
O1D C1D C2D F2D -87.8(3) . . . . ?
K4 C1D C2D F2D 70.5(4) . . . . ?
F3D C2D F1D K1 -164.8(5) . . . 2_645 ?
F2D C2D F1D K1 83.6(3) . . . 2_645 ?
C1D C2D F1D K1 -36.6(4) . . . 2_645 ?
F1D C2D F3D K2 149.8(4) . . . 4_666 ?
F2D C2D F3D K2 -97.8(5) . . . 4_666 ?
C1D C2D F3D K2 20.9(7) . . . 4_666 ?
F1D C2D F3D K2 -26.9(7) . . . 2_645 ?
F2D C2D F3D K2 85.4(5) . . . 2_645 ?
C1D C2D F3D K2 -155.9(3) . . . 2_645 ?
O2D C1D C3D F4D 119.7(11) . . . . ?
O1D C1D C3D F4D -58.9(11) . . . . ?
K4 C1D C3D F4D 99.5(11) . . . . ?
O2D C1D C3D F6D -36.2(17) . . . . ?
O1D C1D C3D F6D 145.2(17) . . . . ?
K4 C1D C3D F6D -56.4(17) . . . . ?
O2D C1D C3D F5D -119.3(7) . . . . ?
O1D C1D C3D F5D 62.2(7) . . . . ?
K4 C1D C3D F5D -139.5(7) . . . . ?
F4D C3D F5D F6D -114(2) . . . . ?
C1D C3D F5D F6D 116(2) . . . . ?
F4D C3D F5D K1 62.5(9) . . . 2_645 ?
F6D C3D F5D K1 176(2) . . . 2_645 ?
C1D C3D F5D K1 -68.0(5) . . . 2_645 ?
F4D C3D F6D F5D 102.1(12) . . . . ?
C1D C3D F6D F5D -100.7(10) . . . . ?
F4D C3D F6D K2 42(3) . . . 2_645 ?
F5D C3D F6D K2 -60(2) . . . 2_645 ?
C1D C3D F6D K2 -160.7(17) . . . 2_645 ?
F4D C3D F6D K2 -124.1(17) . . . 4_666 ?
F5D C3D F6D K2 133.8(19) . . . 4_666 ?
C1D C3D F6D K2 33(2) . . . 4_666 ?
K1 F5D F6D C3D -6(3) 2_645 . . . ?
C3D F5D F6D K2 139(2) . . . 2_645 ?
K1 F5D F6D K2 132.9(17) 2_645 . . 2_645 ?
C3D F5D F6D K2 -82(3) . . . 4_666 ?
K1 F5D F6D K2 -88(3) 2_645 . . 4_666 ?
O2E C1E O1E Mn1 3.7(4) . . . . ?
C2E C1E O1E Mn1 -176.30(18) . . . . ?
O2E C1E O1E K4 -144.0(3) . . . . ?
C2E C1E O1E K4 36.0(3) . . . . ?
K4 F1E C2E F3E -130.5(2) . . . . ?
K4 F1E C2E F2E 115.0(2) . . . . ?
K4 F1E C2E C1E -7.3(4) . . . . ?
O2E C1E C2E F3E -75.0(3) . . . . ?
O1E C1E C2E F3E 105.0(3) . . . . ?
O2E C1E C2E F2E 43.9(4) . . . . ?
O1E C1E C2E F2E -136.1(3) . . . . ?
O2E C1E C2E F1E 163.6(3) . . . . ?
O1E C1E C2E F1E -16.4(4) . . . . ?
F3E C2E F2E K3 109.9(3) . . . . ?
F1E C2E F2E K3 -134.8(2) . . . . ?
C1E C2E F2E K3 -11.6(5) . . . . ?
O1E C1E O2E Mn3 14.8(5) . . . . ?
C2E C1E O2E Mn3 -165.2(2) . . . . ?
K3 O2F C1F O1F -31.8(6) . . . . ?
K3 O2F C1F C4F 149.8(3) . . . . ?
K3 O2F C1F C2F 149.8(3) . . . . ?
K3 O2F C1F C3F 149.8(3) . . . . ?
Mn3 O1F C1F O2F 12.1(4) . . . . ?
K1 O1F C1F O2F 179.6(2) . . . . ?
Mn3 O1F C1F C4F -169.55(18) . . . . ?
K1 O1F C1F C4F -2.1(4) . . . . ?
Mn3 O1F C1F C2F -169.55(18) . . . . ?
K1 O1F C1F C2F -2.1(4) . . . . ?
Mn3 O1F C1F C3F -169.55(18) . . . . ?
K1 O1F C1F C3F -2.1(4) . . . . ?
O2F C1F C2F F1F -139.9(3) . . . . ?
O1F C1F C2F F1F 41.4(4) . . . . ?
O2F C1F C2F F3F -17.2(4) . . . . ?
O1F C1F C2F F3F 164.2(3) . . . . ?
O2F C1F C2F F2F 97.8(3) . . . . ?
O1F C1F C2F F2F -80.8(3) . . . . ?
F1F C2F F2F K2 106.7(3) . . . 4_676 ?
F3F C2F F2F K2 -7.3(4) . . . 4_676 ?
C1F C2F F2F K2 -128.3(3) . . . 4_676 ?
F1F C2F F3F K2 -109.3(3) . . . 4_676 ?
F2F C2F F3F K2 5.9(3) . . . 4_676 ?
C1F C2F F3F K2 124.4(2) . . . 4_676 ?
F1F C2F F3F K4 -28.2(5) . . . 1_565 ?
F2F C2F F3F K4 87.0(4) . . . 1_565 ?
C1F C2F F3F K4 -154.5(2) . . . 1_565 ?
O2F C1F C3F F5F 78.5(5) . . . . ?
O1F C1F C3F F5F -100.1(5) . . . . ?
O2F C1F C3F F6F -45.5(5) . . . . ?
O1F C1F C3F F6F 135.8(4) . . . . ?
O2F C1F C3F F4F -164.2(5) . . . . ?
O1F C1F C3F F4F 17.2(5) . . . . ?
F5F C3F F4F K1 98.5(6) . . . . ?
F6F C3F F4F K1 -146.5(5) . . . . ?
C1F C3F F4F K1 -23.1(6) . . . . ?
F6F C3F F5F K2 -8.8(10) . . . 4_676 ?
F4F C3F F5F K2 103.2(8) . . . 4_676 ?
C1F C3F F5F K2 -135.1(7) . . . 4_676 ?
F5F C3F F6F K4 49.8(8) . . . 1_565 ?
F4F C3F F6F K4 -61.8(7) . . . 1_565 ?
C1F C3F F6F K4 175.5(4) . . . 1_565 ?
O2F C1F C4F F7F -87.9(17) . . . . ?
O1F C1F C4F F7F 93.5(17) . . . . ?
O2F C1F C4F F9F 14.4(17) . . . . ?
O1F C1F C4F F9F -164.3(17) . . . . ?
O2F C1F C4F F8F 166.4(16) . . . . ?
O1F C1F C4F F8F -12.3(17) . . . . ?
F7F C4F F8F K1 -96(2) . . . . ?
F9F C4F F8F K1 163(2) . . . . ?
C1F C4F F8F K1 19(2) . . . . ?
F7F C4F F9F K2 -114(2) . . . 4_676 ?
F8F C4F F9F K2 -13(4) . . . 4_676 ?
C1F C4F F9F K2 133.2(15) . . . 4_676 ?
O2G C1G O1G Mn3 14.1(4) . . . . ?
C2G C1G O1G Mn3 -164.19(16) . . . . ?
O2G C1G O1G K1 -152.0(2) . . . . ?
C2G C1G O1G K1 29.7(3) . . . . ?
O2G C1G C2G F2G 161.4(2) . . . . ?
O1G C1G C2G F2G -20.0(3) . . . . ?
O2G C1G C2G F1G -77.7(3) . . . . ?
O1G C1G C2G F1G 100.9(3) . . . . ?
O2G C1G C2G F3G 41.0(3) . . . . ?
O1G C1G C2G F3G -140.3(2) . . . . ?
O1G C1G O2G Mn1 3.5(4) . . . . ?
C2G C1G O2G Mn1 -178.11(16) . . . . ?
O1G C1G O2G K1 139.6(2) . . . 2_645 ?
C2G C1G O2G K1 -42.0(3) . . . 2_645 ?
F1G C2G F2G K1 -115.30(19) . . . . ?
F3G C2G F2G K1 129.68(16) . . . . ?
C1G C2G F2G K1 7.1(3) . . . . ?
F2G C2G F3G K1 -146.58(15) . . . 2_645 ?
F1G C2G F3G K1 98.0(2) . . . 2_645 ?
C1G C2G F3G K1 -22.8(3) . . . 2_645 ?
O2H C1H O1H Mn3 -6.6(5) . . . . ?
C2H C1H O1H Mn3 172.18(19) . . . . ?
O2H C1H O1H K1 132.7(2) . . . . ?
C2H C1H O1H K1 -48.5(3) . . . . ?
O2H C1H C2H F1H 82.0(3) . . . . ?
O1H C1H C2H F1H -97.0(3) . . . . ?
O2H C1H C2H F2H -156.6(2) . . . . ?
O1H C1H C2H F2H 24.4(4) . . . . ?
O2H C1H C2H F3H -36.8(3) . . . . ?
O1H C1H C2H F3H 144.2(3) . . . . ?
F1H C2H F2H K1 128.1(2) . . . . ?
F3H C2H F2H K1 -117.00(19) . . . . ?
C1H C2H F2H K1 5.2(3) . . . . ?
O1H C1H O2H Mn2 11.8(4) . . . . ?
C2H C1H O2H Mn2 -167.01(18) . . . . ?
O1H C1H O2H K2 -130.5(3) . . . . ?
C2H C1H O2H K2 50.6(3) . . . . ?
F1H C2H F3H K2 -112.5(2) . . . . ?
F2H C2H F3H K2 132.01(18) . . . . ?
C1H C2H F3H K2 8.6(3) . . . . ?
Mn3 O1I C1I O2I 30.9(4) . . . . ?
K3 O1I C1I O2I -123.6(3) . . . . ?
Mn3 O1I C1I C3I -148.9(2) . . . . ?
K3 O1I C1I C3I 56.6(3) . . . . ?
Mn3 O1I C1I C2I -148.9(2) . . . . ?
K3 O1I C1I C2I 56.6(3) . . . . ?
Mn2 O2I C1I O1I -37.5(4) . . . . ?
K3 O2I C1I O1I 137.5(2) 3_666 . . . ?
Mn2 O2I C1I C3I 142.3(2) . . . . ?
K3 O2I C1I C3I -42.7(3) 3_666 . . . ?
Mn2 O2I C1I C2I 142.3(2) . . . . ?
K3 O2I C1I C2I -42.7(3) 3_666 . . . ?
O1I C1I C2I F2I 106.9(3) . . . . ?
O2I C1I C2I F2I -72.9(4) . . . . ?
O1I C1I C2I F3I -132.3(3) . . . . ?
O2I C1I C2I F3I 47.8(4) . . . . ?
O1I C1I C2I F1I -13.0(4) . . . . ?
O2I C1I C2I F1I 167.1(3) . . . . ?
F2I C2I F1I K3 -153.2(2) . . . . ?
F3I C2I F1I K3 92.6(3) . . . . ?
C1I C2I F1I K3 -30.3(3) . . . . ?
F3I C2I F2I K4 60.8(3) . . . 3_666 ?
F1I C2I F2I K4 -52.3(3) . . . 3_666 ?
C1I C2I F2I K4 -175.9(2) . . . 3_666 ?
F2I C2I F3I K3 90.5(3) . . . 3_666 ?
F1I C2I F3I K3 -156.0(2) . . . 3_666 ?
C1I C2I F3I K3 -32.6(3) . . . 3_666 ?
O1I C1I C3I F5I 39(3) . . . . ?
O2I C1I C3I F5I -141(3) . . . . ?
O1I C1I C3I F6I -49(2) . . . . ?
O2I C1I C3I F6I 131(2) . . . . ?
O1I C1I C3I F4I -176.3(18) . . . . ?
O2I C1I C3I F4I 3.8(19) . . . . ?
F5I C3I F4I K3 168(3) . . . 3_666 ?
F6I C3I F4I K3 -99(3) . . . 3_666 ?
C1I C3I F4I K3 24(2) . . . 3_666 ?
F4I C3I F5I F6I 113(3) . . . . ?
C1I C3I F5I F6I -106(2) . . . . ?
F6I C3I F5I K4 -81(2) . . . 3_666 ?
F4I C3I F5I K4 32(3) . . . 3_666 ?
C1I C3I F5I K4 172.9(4) . . . 3_666 ?
F4I C3I F6I F5I -120(3) . . . . ?
C1I C3I F6I F5I 116.5(19) . . . . ?
F5I C3I F6I K3 -99(3) . . . . ?
F4I C3I F6I K3 142(2) . . . . ?
C1I C3I F6I K3 18(3) . . . . ?
K4 F5I F6I C3I 109(2) 3_666 . . . ?
C3I F5I F6I K3 111(3) . . . . ?
K4 F5I F6I K3 -140.3(16) 3_666 . . . ?

_refine_diff_density_max         0.694
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.091

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FARMRIHNM_07_91_mP_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2201197'
loop_
_audit_author_name
_audit_author_address
'Leopoldo Suescun'
;Universidad de la Republica
Uruguay
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2022-11-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_FARMRIHNM_07_91_mP_0m_a 
;
PROBLEM: Check Calcd Resid. Dens.  0.15Ang From F9I 3.35 eA-3
RESPONSE: The crystal shows severely disordered tfa ligands and Cs atoms.
The region around Mn3, Cs2, and Cs3 is severely disordered with one
tfa ligand showing at least 4 different positions. The proposed
structual model is not complex enough to model all the observed 
electron density, this residual density being the largest in the 
whole crystal structure.
;
_vrf_PLAT973_FARMRIHNM_07_91_mP_0m_a 
;
PROBLEM: Check Calcd Positive Resid. Density on       Cs4 1.64 eA-3
RESPONSE: Severe disorder affects all the Cs atoms. Cs4 is not showing
a clear second position but still shows unexplained residual density.
;
_vrf_PLAT220_FARMRIHNM_07_91_mP_0m_a 
;
PROBLEM: NonSolvent   Resd 1  F   Ueq(max)/Ueq(min) Range 3.6 Ratio
RESPONSE: Several tfa anions were refined with strong similar Uani
restraints leading to apparently oriented (and some times elongated) 
ellipsoids.
;
_vrf_PLAT241_FARMRIHNM_07_91_mP_0m_a 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of F1A Check
RESPONSE: F1A belongs to one of the three tfa where positional disorder was
not included in the model. There may be some small disorder in that 
position leading to a larger than average ADP.
;
_vrf_PLAT342_FARMRIHNM_07_91_mP_0m_a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ............... 0.009 Ang.
RESPONSE: This crystal structure contains only 9 C-C bonds per ASU and
in 6 out of 9 tfa anions there is disorder affecting one or both C atom
positions. This justifies the low bond precision.
;
_vrf_PLAT934_FARMRIHNM_07_91_mP_0m_a 
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          1 Check
RESPONSE: Reflection -2 1 1, with an intensity of 1.5% of Imax is
underestimated by the model. This is probably related with the significant 
disorder and the inability of the model to explain all observed electron 
density peaks.
;
_vrf_PLAT972_FARMRIHNM_07_91_mP_0m_a 
;
PROBLEM: Check Calcd Resid. Dens.  0.63Ang From Cs2 -1.79 eA-3
RESPONSE: Severe disorder affects all the Cs atoms. Cs2 is split over two
positions but still shows unexplained residual density.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 Cs4 F28 Mn3 O18'
_chemical_formula_weight         1732.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   18.0511(9)
_cell_length_b                   13.1715(6)
_cell_length_c                   20.1613(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.826(2)
_cell_angle_gamma                90
_cell_volume                     4350.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9698
_cell_measurement_theta_min      2.486
_cell_measurement_theta_max      26.563

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.645
_exptl_crystal_F_000             3196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    4.341
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0511
_exptl_absorpt_correction_T_max  0.0884
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
;
Krause, L., Herbst-Irmer R., Sheldrick G.M., Stalke D. (2015) J. Appl. Cryst. (2015). 48, 3-10
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            173948
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.905
_diffrn_reflns_theta_max         32.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15503
_reflns_number_gt                10455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+20.3017P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15503
_refine_ls_number_parameters     1061
_refine_ls_number_restraints     1618
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1618
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
F1 F 0.59794(18) 0.5244(2) 0.34326(16) 0.0261(6) Uani 1 1 d . . . . .
Mn1 Mn 0.67201(5) 0.40470(5) 0.33378(4) 0.02489(15) Uani 1 1 d . . . . .
Mn2 Mn 0.65410(5) 0.64673(6) 0.41368(4) 0.02384(15) Uani 1 1 d . . . . .
Mn3 Mn 0.47013(5) 0.52162(7) 0.27965(5) 0.03189(18) Uani 1 1 d . . . . .
Cs1 Cs 0.70167(12) 0.15973(5) 0.47650(7) 0.0327(2) Uani 0.794(5) 1 d . . P . .
Cs1Z Cs 0.7285(3) 0.1647(2) 0.4913(2) 0.0327(2) Uani 0.206(5) 1 d . . P . .
Cs2 Cs 0.32903(3) 0.36893(4) 0.37678(2) 0.04144(12) Uani 0.9501(12) 1 d . . P A
.
Cs2Z Cs 0.2967(6) 0.3273(7) 0.3784(4) 0.04144(12) Uani 0.0499(12) 1 d . . P . .
Cs3 Cs 0.37497(7) 0.65983(9) 0.06944(7) 0.0399(2) Uani 0.730(3) 1 d . . P A .
Cs3Z Cs 0.3865(2) 0.6856(3) 0.0737(2) 0.0399(2) Uani 0.250(3) 1 d . . P A .
Cs3W Cs 0.3692(11) 0.7291(17) 0.0341(11) 0.0399(2) Uani 0.0203(10) 1 d . . P .
.
Cs4 Cs 0.73042(2) 0.90780(3) 0.31149(2) 0.03351(9) Uani 1 1 d . . . . .
O1A O 0.7386(3) 0.3986(3) 0.4524(2) 0.0360(9) Uani 1 1 d . . . . .
O2A O 0.7333(3) 0.5505(3) 0.5018(2) 0.0320(8) Uani 1 1 d . . . . .
C1A C 0.7571(4) 0.4616(4) 0.5029(3) 0.0296(10) Uani 1 1 d . . . . .
C2A C 0.8221(4) 0.4259(5) 0.5783(3) 0.0409(14) Uani 1 1 d . . . . .
F1A F 0.8221(4) 0.3274(3) 0.5864(2) 0.082(2) Uani 1 1 d . . . . .
F2A F 0.8120(4) 0.4670(4) 0.6329(2) 0.0733(16) Uani 1 1 d . . . . .
F3A F 0.8953(3) 0.4515(6) 0.5855(3) 0.094(2) Uani 1 1 d . . . . .
O1B O 0.7556(3) 0.5169(3) 0.3267(2) 0.0339(8) Uani 1 1 d . . . . .
O2B O 0.7554(3) 0.6636(3) 0.3829(3) 0.0347(9) Uani 1 1 d . . . . .
C1B C 0.7846(4) 0.5992(4) 0.3561(3) 0.0308(11) Uani 1 1 d . . . . .
C2B C 0.8702(4) 0.6246(4) 0.3605(4) 0.0368(12) Uani 1 1 d . . . . .
F1B F 0.8988(3) 0.5535(3) 0.3318(3) 0.0700(16) Uani 1 1 d . . . . .
F2B F 0.9228(3) 0.6380(4) 0.4300(3) 0.0580(12) Uani 1 1 d . . . . .
F3B F 0.8682(3) 0.7109(3) 0.3266(2) 0.0474(9) Uani 1 1 d . . . . .
O1C O 0.6053(3) 0.4089(3) 0.2148(2) 0.0320(8) Uani 1 1 d . . . . .
O2C O 0.4850(3) 0.4895(3) 0.1813(2) 0.0378(9) Uani 1 1 d . . . . .
C1C C 0.5364(4) 0.4371(4) 0.1708(3) 0.0300(10) Uani 1 1 d . . . . .
C2C C 0.5080(4) 0.3990(5) 0.0909(3) 0.0360(12) Uani 1 1 d . . . . .
F1C F 0.5707(3) 0.3849(3) 0.0728(2) 0.0445(9) Uani 1 1 d . . . . .
F2C F 0.4562(3) 0.4629(3) 0.0429(2) 0.0479(10) Uani 1 1 d . . . . .
F3C F 0.4697(3) 0.3110(3) 0.0836(2) 0.0496(10) Uani 1 1 d . . . . .
O1D O 0.5903(3) 0.2923(3) 0.3427(3) 0.0395(10) Uani 1 1 d . . . . .
O2D O 0.4648(3) 0.3602(4) 0.2982(3) 0.0504(12) Uani 1 1 d . . . . .
C1D C 0.5155(4) 0.2902(5) 0.3179(3) 0.0410(12) Uani 1 1 d D U . . .
C2D C 0.4715(6) 0.1858(6) 0.3069(5) 0.0466(13) Uani 0.824(7) 1 d D U P A 2
F1D F 0.5150(4) 0.1234(4) 0.3594(3) 0.0560(14) Uani 0.824(7) 1 d D U P A 2
F2D F 0.3984(3) 0.1889(4) 0.3081(3) 0.0576(13) Uani 0.824(7) 1 d D U P A 2
F3D F 0.4625(4) 0.1445(4) 0.2441(3) 0.0498(13) Uani 0.824(7) 1 d D U P A 2
C3D C 0.5004(10) 0.1735(7) 0.3166(9) 0.0509(18) Uani 0.176(7) 1 d D U P A 1
F4D F 0.4480(14) 0.1470(13) 0.2509(10) 0.0498(13) Uani 0.176(7) 1 d D U P A 1
F5D F 0.4676(15) 0.1434(12) 0.3615(12) 0.053(3) Uani 0.176(7) 1 d D U P A 1
F6D F 0.5671(11) 0.1183(10) 0.3329(13) 0.056(2) Uani 0.176(7) 1 d D U P A 1
O1E O 0.5857(3) 0.7567(3) 0.3302(2) 0.0345(8) Uani 1 1 d . . . . .
O2E O 0.4690(3) 0.6835(4) 0.2541(3) 0.0480(12) Uani 1 1 d . . . . .
C1E C 0.5174(4) 0.7552(5) 0.2802(3) 0.0373(11) Uani 1 1 d D U . . .
C2E C 0.4872(6) 0.8598(6) 0.2437(5) 0.0481(10) Uani 0.587(10) 1 d D U P A 1
F1E F 0.5432(5) 0.9318(5) 0.2675(5) 0.0539(15) Uani 0.587(10) 1 d D U P A 1
F2E F 0.4587(7) 0.8538(5) 0.1704(4) 0.0581(15) Uani 0.587(10) 1 d D U P A 1
F3E F 0.4255(5) 0.8912(6) 0.2561(6) 0.0555(19) Uani 0.587(10) 1 d D U P A 1
C3E C 0.4798(6) 0.8578(6) 0.2442(5) 0.0481(10) Uani 0.413(10) 1 d D U P A 2
F4E F 0.5330(7) 0.9189(7) 0.2356(8) 0.0532(17) Uani 0.413(10) 1 d D U P A 2
F5E F 0.4147(7) 0.8465(7) 0.1795(5) 0.062(2) Uani 0.413(10) 1 d D U P A 2
F6E F 0.4515(9) 0.9070(7) 0.2851(7) 0.054(2) Uani 0.413(10) 1 d D U P A 2
O1F O 0.5587(3) 0.6359(4) 0.4543(2) 0.0378(9) Uani 1 1 d . . . . .
O2F O 0.4466(3) 0.5581(4) 0.3735(3) 0.0502(13) Uani 1 1 d . . . . .
C1F C 0.4864(4) 0.6099(5) 0.4280(3) 0.0393(11) Uani 1 1 d D U . . .
C2F C 0.439(2) 0.6448(18) 0.4724(15) 0.0446(12) Uani 0.501(3) 1 d D U P A 1
F1F F 0.4819(5) 0.6917(7) 0.5336(4) 0.0438(12) Uani 0.501(3) 1 d D U P A 1
F2F F 0.4005(5) 0.5661(6) 0.4865(5) 0.0462(12) Uani 0.501(3) 1 d D U P A 1
F3F F 0.3807(5) 0.7088(7) 0.4313(5) 0.0492(13) Uani 0.501(3) 1 d D U P A 1
C3F C 0.4350(16) 0.647(3) 0.4682(11) 0.0451(13) Uani 0.297(3) 1 d D U P A 2
F4F F 0.3701(7) 0.5935(10) 0.4579(8) 0.0460(14) Uani 0.297(3) 1 d D U P A 2
F5F F 0.4119(8) 0.7442(9) 0.4513(7) 0.0471(15) Uani 0.297(3) 1 d D U P A 2
F6F F 0.4809(7) 0.6470(11) 0.5401(5) 0.0457(15) Uani 0.297(3) 1 d D U P A 2
C4F C 0.434(2) 0.6404(13) 0.469(2) 0.0452(13) Uani 0.203(3) 1 d D U P A 3
F7F F 0.3549(7) 0.6448(15) 0.4305(9) 0.0464(15) Uani 0.203(3) 1 d D U P A 3
F8F F 0.4482(11) 0.5772(12) 0.5255(8) 0.0475(15) Uani 0.203(3) 1 d D U P A 3
F9F F 0.4550(11) 0.7322(11) 0.4989(10) 0.0459(15) Uani 0.203(3) 1 d D U P A 3
O1G O 0.7563(3) 0.2984(3) 0.3242(2) 0.0350(8) Uani 1 1 d D U . . .
O2G O 0.7558(6) 0.1384(5) 0.3631(6) 0.0378(14) Uani 0.573(7) 1 d D U P A 1
C1G C 0.7839(5) 0.2101(6) 0.3403(6) 0.0365(10) Uani 0.573(7) 1 d D U P A 1
C2G C 0.8740(5) 0.1971(8) 0.3562(6) 0.0509(15) Uani 0.573(7) 1 d D U P A 1
F1G F 0.9238(5) 0.2649(7) 0.4017(5) 0.0696(18) Uani 0.573(7) 1 d D U P A 1
F2G F 0.9043(5) 0.1065(6) 0.3804(5) 0.0605(17) Uani 0.573(7) 1 d D U P A 1
F3G F 0.8848(5) 0.2097(8) 0.2947(5) 0.0580(15) Uani 0.573(7) 1 d D U P A 1
O3G O 0.7550(7) 0.1324(6) 0.3489(9) 0.0378(14) Uani 0.427(7) 1 d D U P A 2
C3G C 0.7893(6) 0.2149(6) 0.3498(7) 0.0365(10) Uani 0.427(7) 1 d D U P A 2
C4G C 0.8726(6) 0.2029(8) 0.3472(6) 0.0521(16) Uani 0.427(7) 1 d D U P A 2
F4G F 0.9063(6) 0.2878(7) 0.3377(6) 0.0611(18) Uani 0.427(7) 1 d D U P A 2
F5G F 0.9268(6) 0.1504(10) 0.4007(6) 0.0614(19) Uani 0.427(7) 1 d D U P A 2
F6G F 0.8602(6) 0.1542(10) 0.2848(6) 0.068(3) Uani 0.427(7) 1 d D U P A 2
O1H O 0.6936(2) 0.7733(3) 0.4882(2) 0.0296(8) Uani 1 1 d . . . . .
O2H O 0.7056(3) 0.9308(3) 0.4526(3) 0.0471(12) Uani 1 1 d . . . . .
C1H C 0.6734(4) 0.8646(4) 0.4745(3) 0.0331(10) Uani 1 1 d D U . . .
C2H C 0.5952(5) 0.8941(6) 0.4840(6) 0.0410(9) Uani 0.806(7) 1 d D U P B 1
F1H F 0.6009(3) 0.8627(5) 0.5485(3) 0.0436(10) Uani 0.806(7) 1 d D U P B 1
F2H F 0.5804(3) 0.9939(3) 0.4790(3) 0.0422(10) Uani 0.806(7) 1 d D U P B 1
F3H F 0.5272(3) 0.8512(5) 0.4338(3) 0.0572(14) Uani 0.806(7) 1 d D U P B 1
C3H C 0.6034(7) 0.9076(10) 0.4915(10) 0.0410(9) Uani 0.194(7) 1 d D U P B 2
F4H F 0.5384(7) 0.9186(16) 0.4287(9) 0.051(3) Uani 0.194(7) 1 d D U P B 2
F5H F 0.6222(10) 0.9964(10) 0.5267(10) 0.0424(18) Uani 0.194(7) 1 d D U P B 2
F6H F 0.5811(11) 0.8454(14) 0.5326(11) 0.043(2) Uani 0.194(7) 1 d D U P B 2
O1I O 0.3401(6) 0.5019(9) 0.2305(5) 0.0403(14) Uani 0.525(3) 1 d D U P A 1
O2I O 0.2874(5) 0.4814(7) 0.1075(4) 0.0416(14) Uani 0.525(3) 1 d D U P A 1
C1I C 0.2875(7) 0.4795(10) 0.1688(6) 0.0430(13) Uani 0.525(3) 1 d D U P A 1
C2I C 0.2152(7) 0.4236(11) 0.1737(6) 0.0506(13) Uani 0.525(3) 1 d D U P A 1
F1I F 0.1876(5) 0.4871(8) 0.2146(5) 0.0561(14) Uani 0.525(3) 1 d D U P A 1
F2I F 0.1552(5) 0.4066(7) 0.1105(4) 0.0532(14) Uani 0.525(3) 1 d D U P A 1
F3I F 0.2342(5) 0.3396(7) 0.2066(5) 0.0592(14) Uani 0.525(3) 1 d D U P A 1
O3I O 0.3382(10) 0.5361(15) 0.2121(12) 0.0423(18) Uani 0.240(3) 1 d D U P A 2
O4I O 0.2923(9) 0.6940(12) 0.1738(9) 0.041(2) Uani 0.240(3) 1 d D U P A 2
C3I C 0.2879(10) 0.6072(12) 0.1966(10) 0.0441(16) Uani 0.240(3) 1 d D U P A 2
C4I C 0.2378(10) 0.6053(12) 0.2422(9) 0.055(2) Uani 0.240(3) 1 d D U P A 2
F4I F 0.2002(10) 0.5096(12) 0.2298(9) 0.0552(17) Uani 0.240(3) 1 d D U P A 2
F5I F 0.1817(8) 0.6755(12) 0.2231(9) 0.058(3) Uani 0.240(3) 1 d D U P A 2
F6I F 0.2773(10) 0.6142(13) 0.3104(7) 0.060(3) Uani 0.240(3) 1 d D U P A 2
O5I O 0.1489(19) 0.4224(19) 0.2626(16) 0.058(2) Uani 0.135(3) 1 d D U P A 3
O6I O 0.183(2) 0.4974(16) 0.1805(18) 0.054(3) Uani 0.135(3) 1 d D U P A 3
C5I C 0.1869(16) 0.4265(15) 0.2231(13) 0.0544(17) Uani 0.135(3) 1 d D U P A 3
C6I C 0.2031(12) 0.3232(15) 0.1966(11) 0.0522(16) Uani 0.135(3) 1 d D U P A 3
F7I F 0.1377(13) 0.309(2) 0.1277(10) 0.059(2) Uani 0.135(3) 1 d D U P A 3
F8I F 0.2710(12) 0.3210(19) 0.1879(14) 0.0547(19) Uani 0.135(3) 1 d D U P A 3
F9I F 0.2067(12) 0.2446(12) 0.2335(10) 0.029(2) Uani 0.135(3) 1 d D U P A 3
O7I O 0.348(2) 0.526(4) 0.226(3) 0.042(2) Uani 0.100(3) 1 d D U P A 4
O8I O 0.246(2) 0.592(2) 0.127(2) 0.0445(19) Uani 0.100(3) 1 d D U P A 4
C7I C 0.2835(16) 0.522(2) 0.1687(18) 0.0453(16) Uani 0.100(3) 1 d D U P A 4
C8I C 0.2287(15) 0.432(2) 0.1680(14) 0.0529(14) Uani 0.100(3) 1 d D U P A 4
F10I F 0.269(2) 0.345(2) 0.159(2) 0.0529(18) Uani 0.100(3) 1 d D U P A 4
F11I F 0.1557(15) 0.437(3) 0.1149(18) 0.0538(19) Uani 0.100(3) 1 d D U P A 4
F12I F 0.218(2) 0.419(3) 0.2251(16) 0.0545(16) Uani 0.100(3) 1 d D U P A 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
F1 Mn2 2.105(3) . ?
F1 Mn3 2.118(3) . ?
F1 Mn1 2.128(3) . ?
Mn1 O1G 2.136(4) . ?
Mn1 O1D 2.150(4) . ?
Mn1 O1B 2.160(4) . ?
Mn1 O1A 2.181(4) . ?
Mn1 O1C 2.187(4) . ?
Mn1 Cs4 4.0017(8) 2_645 ?
Mn1 Cs1 4.2052(10) . ?
Mn1 Cs1Z 4.290(3) . ?
Mn2 O1H 2.155(4) . ?
Mn2 O2A 2.162(4) . ?
Mn2 O1E 2.171(4) . ?
Mn2 O2B 2.174(4) . ?
Mn2 O1F 2.201(4) . ?
Mn2 Cs2Z 3.918(8) 3_666 ?
Mn2 Cs3W 3.97(2) 4_676 ?
Mn2 Cs2 4.1111(9) 3_666 ?
Mn2 Cs4 4.5111(8) . ?
Mn3 O7I 2.01(3) . ?
Mn3 O1I 2.147(9) . ?
Mn3 O2C 2.151(4) . ?
Mn3 O2F 2.160(5) . ?
Mn3 O2D 2.167(5) . ?
Mn3 O2E 2.192(5) . ?
Mn3 O3I 2.199(16) . ?
Mn3 Cs3 4.2559(16) . ?
Mn3 Cs2 4.3075(10) . ?
Mn3 Cs3Z 4.349(5) . ?
Cs1 O2G 2.852(10) . ?
Cs1 F6D 2.95(2) . ?
Cs1 F5H 2.988(16) 1_545 ?
Cs1 O2H 3.059(4) 1_545 ?
Cs1 O2I 3.065(8) 4_666 ?
Cs1 F2H 3.107(5) 1_545 ?
Cs1 O3G 3.124(14) . ?
Cs1 O1D 3.133(5) . ?
Cs1 F5F 3.230(10) 3_666 ?
Cs1 F1A 3.236(5) . ?
Cs1 F1D 3.237(6) . ?
Cs1 F2I 3.267(10) 4_666 ?
Cs1Z O2G 2.848(11) . ?
Cs1Z O2I 2.869(9) 4_666 ?
Cs1Z F1A 2.899(7) . ?
Cs1Z O3G 3.131(15) . ?
Cs1Z F10I 3.14(4) 4_666 ?
Cs1Z O2H 3.162(5) 1_545 ?
Cs1Z F5H 3.203(17) 1_545 ?
Cs1Z O1A 3.203(5) . ?
Cs1Z F2I 3.330(10) 4_666 ?
Cs1Z F6D 3.35(2) . ?
Cs1Z F5F 3.417(11) 3_666 ?
Cs1Z F3F 3.419(8) 3_666 ?
Cs2 Cs2Z 0.811(10) . ?
Cs2 F12I 2.94(3) . ?
Cs2 O4I 3.044(16) 2_545 ?
Cs2 F6F 3.130(12) 3_666 ?
Cs2 O1F 3.149(5) 3_666 ?
Cs2 F3I 3.150(8) . ?
Cs2 O5I 3.17(3) . ?
Cs2 C5I 3.18(2) . ?
Cs2 F5I 3.202(15) 2_545 ?
Cs2 F1F 3.221(9) 3_666 ?
Cs2 F9I 3.248(19) . ?
Cs2 F2D 3.249(6) . ?
Cs2Z O4I 2.313(18) 2_545 ?
Cs2Z F9I 2.89(2) . ?
Cs2Z O1H 2.938(10) 3_666 ?
Cs2Z O5I 2.98(3) . ?
Cs2Z F5I 3.000(17) 2_545 ?
Cs2Z F12I 3.05(3) . ?
Cs2Z F1H 3.092(11) 3_666 ?
Cs2Z O2A 3.134(9) 3_666 ?
Cs2Z F6H 3.15(2) 3_666 ?
Cs2Z F3I 3.165(12) . ?
Cs2Z O8I 3.19(3) 2_545 ?
Cs3 Cs3W 1.13(2) . ?
Cs3 O4I 3.082(14) . ?
Cs3 O2I 3.103(8) . ?
Cs3 O1H 3.110(4) 4_575 ?
Cs3 F2C 3.134(4) . ?
Cs3 O8I 3.13(4) . ?
Cs3 F5E 3.185(10) . ?
Cs3 O2H 3.205(6) 4_575 ?
Cs3 O2C 3.210(5) . ?
Cs3 F2E 3.221(8) . ?
Cs3 C1H 3.341(6) 4_575 ?
Cs3 F5G 3.373(10) 2_655 ?
Cs3Z Cs3W 0.92(2) . ?
Cs3Z F2E 2.877(9) . ?
Cs3Z F5E 2.895(11) . ?
Cs3Z O4I 3.140(14) . ?
Cs3Z O1H 3.217(6) 4_575 ?
Cs3Z F5G 3.222(12) 2_655 ?
Cs3Z O2E 3.301(7) . ?
Cs3Z F2C 3.351(6) . ?
Cs3Z O2C 3.362(6) . ?
Cs3Z O8I 3.37(4) . ?
Cs3Z F1G 3.412(9) 2_655 ?
Cs3Z O2I 3.452(9) . ?
Cs3W O1H 2.905(19) 4_575 ?
Cs3W F2E 3.02(2) . ?
Cs3W F5E 3.10(2) . ?
Cs3W F1C 3.169(19) 3_665 ?
Cs3W F2B 3.18(2) 4_575 ?
Cs3W O2B 3.20(2) 4_575 ?
Cs3W O2H 3.43(2) 4_575 ?
Cs3W F1G 3.44(2) 2_655 ?
Cs3W C1H 3.45(2) 4_575 ?
Cs3W F5G 3.51(2) 2_655 ?
Cs4 O3G 3.039(9) 1_565 ?
Cs4 O2H 3.074(5) . ?
Cs4 F1E 3.129(8) . ?
Cs4 O2G 3.181(8) 1_565 ?
Cs4 O1G 3.189(4) 2_655 ?
Cs4 O1C 3.224(4) 2_655 ?
Cs4 O1B 3.237(4) 2_655 ?
Cs4 F4E 3.238(11) . ?
Cs4 F1C 3.374(4) 2_655 ?
Cs4 F4G 3.377(11) 2_655 ?
Cs4 O1E 3.429(4) . ?
Cs4 F1B 3.436(5) 2_655 ?
O1A C1A 1.245(7) . ?
O2A C1A 1.244(6) . ?
C1A C2A 1.553(8) . ?
C2A F2A 1.308(8) . ?
C2A F1A 1.308(7) . ?
C2A F3A 1.311(9) . ?
O1B C1B 1.241(7) . ?
O2B C1B 1.238(7) . ?
C1B C2B 1.547(8) . ?
C2B F1B 1.315(7) . ?
C2B F3B 1.319(7) . ?
C2B F2B 1.333(8) . ?
O1C C1C 1.244(7) . ?
O2C C1C 1.243(7) . ?
C1C C2C 1.554(8) . ?
C2C F3C 1.326(7) . ?
C2C F2C 1.327(7) . ?
C2C F1C 1.340(8) . ?
O1D C1D 1.228(8) . ?
O2D C1D 1.240(9) . ?
C1D C2D 1.556(9) . ?
C1D C3D 1.559(10) . ?
C2D F1D 1.309(11) . ?
C2D F3D 1.324(10) . ?
C2D F2D 1.332(11) . ?
F2D F5I 1.324(14) 2_545 ?
C3D F4D 1.311(12) . ?
C3D F6D 1.324(11) . ?
C3D F5D 1.334(12) . ?
O1E C1E 1.222(8) . ?
O2E C1E 1.243(8) . ?
C1E C2E 1.550(9) . ?
C1E C3E 1.550(9) . ?
C2E F3E 1.308(10) . ?
C2E F1E 1.321(10) . ?
C2E F2E 1.347(10) . ?
C3E F6E 1.310(10) . ?
C3E F4E 1.320(11) . ?
C3E F5E 1.348(10) . ?
O1F C1F 1.232(7) . ?
O2F C1F 1.235(7) . ?
C1F C2F 1.543(9) . ?
C1F C3F 1.545(9) . ?
C1F C4F 1.546(9) . ?
C2F F1F 1.30(4) . ?
C2F F3F 1.33(2) . ?
C2F F2F 1.35(3) . ?
C3F F4F 1.30(4) . ?
C3F F6F 1.33(2) . ?
C3F F5F 1.35(3) . ?
C4F F7F 1.31(4) . ?
C4F F9F 1.34(2) . ?
C4F F8F 1.35(3) . ?
O1G C1G 1.253(7) . ?
O1G C3G 1.254(8) . ?
O2G C1G 1.247(8) . ?
C1G C2G 1.530(10) . ?
C2G F2G 1.318(10) . ?
C2G F1G 1.324(12) . ?
C2G F3G 1.345(11) . ?
O3G C3G 1.247(8) . ?
C3G C4G 1.534(11) . ?
C4G F5G 1.308(11) . ?
C4G F4G 1.325(12) . ?
C4G F6G 1.344(11) . ?
O1H C1H 1.254(6) . ?
O2H C1H 1.228(7) . ?
C1H C3H 1.548(9) . ?
C1H C2H 1.551(9) . ?
C2H F1H 1.327(11) . ?
C2H F2H 1.337(8) . ?
C2H F3H 1.344(11) . ?
C3H F4H 1.325(12) . ?
C3H F5H 1.336(9) . ?
C3H F6H 1.342(12) . ?
O1I C1I 1.243(13) . ?
O2I C1I 1.236(12) . ?
C1I C2I 1.536(15) . ?
C2I F3I 1.261(15) . ?
C2I F2I 1.298(13) . ?
C2I F1I 1.405(17) . ?
O3I C3I 1.249(13) . ?
O4I C3I 1.247(13) . ?
C3I C4I 1.538(16) . ?
C4I F6I 1.260(16) . ?
C4I F5I 1.304(13) . ?
C4I F4I 1.403(17) . ?
O5I C5I 1.251(13) . ?
O6I C5I 1.252(13) . ?
C5I C6I 1.534(16) . ?
C6I F9I 1.260(16) . ?
C6I F8I 1.308(13) . ?
C6I F7I 1.408(17) . ?
O7I C7I 1.247(13) . ?
O8I C7I 1.245(13) . ?
C7I C8I 1.537(16) . ?
C8I F12I 1.261(16) . ?
C8I F11I 1.304(13) . ?
C8I F10I 1.407(17) . ?

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
Mn2 F1 Mn3 121.05(14) . . ?
Mn2 F1 Mn1 119.02(14) . . ?
Mn3 F1 Mn1 119.91(14) . . ?
F1 Mn1 O1G 173.09(15) . . ?
F1 Mn1 O1D 91.39(15) . . ?
O1G Mn1 O1D 95.50(17) . . ?
F1 Mn1 O1B 88.94(14) . . ?
O1G Mn1 O1B 84.16(16) . . ?
O1D Mn1 O1B 179.03(19) . . ?
F1 Mn1 O1A 90.40(14) . . ?
O1G Mn1 O1A 89.37(16) . . ?
O1D Mn1 O1A 87.99(18) . . ?
O1B Mn1 O1A 91.09(17) . . ?
F1 Mn1 O1C 90.15(13) . . ?
O1G Mn1 O1C 90.13(16) . . ?
O1D Mn1 O1C 91.59(17) . . ?
O1B Mn1 O1C 89.33(16) . . ?
O1A Mn1 O1C 179.31(15) . . ?
F1 Mn1 Cs4 122.99(9) . 2_645 ?
O1G Mn1 Cs4 52.49(11) . 2_645 ?
O1D Mn1 Cs4 126.59(12) . 2_645 ?
O1B Mn1 Cs4 53.84(11) . 2_645 ?
O1A Mn1 Cs4 126.39(13) . 2_645 ?
O1C Mn1 Cs4 53.53(11) . 2_645 ?
F1 Mn1 Cs1 114.31(9) . . ?
O1G Mn1 Cs1 70.61(11) . . ?
O1D Mn1 Cs1 46.30(14) . . ?
O1B Mn1 Cs1 132.75(13) . . ?
O1A Mn1 Cs1 50.81(11) . . ?
O1C Mn1 Cs1 128.55(11) . . ?
Cs4 Mn1 Cs1 122.68(2) 2_645 . ?
F1 Mn1 Cs1Z 116.30(10) . . ?
O1G Mn1 Cs1Z 68.08(12) . . ?
O1D Mn1 Cs1Z 52.33(15) . . ?
O1B Mn1 Cs1Z 126.72(14) . . ?
O1A Mn1 Cs1Z 46.43(12) . . ?
O1C Mn1 Cs1Z 132.91(12) . . ?
Cs4 Mn1 Cs1Z 120.55(5) 2_645 . ?
Cs1 Mn1 Cs1Z 6.04(5) . . ?
F1 Mn2 O1H 170.72(14) . . ?
F1 Mn2 O2A 94.05(13) . . ?
O1H Mn2 O2A 88.28(15) . . ?
F1 Mn2 O1E 91.82(14) . . ?
O1H Mn2 O1E 86.44(15) . . ?
O2A Mn2 O1E 173.29(16) . . ?
F1 Mn2 O2B 96.35(14) . . ?
O1H Mn2 O2B 92.73(16) . . ?
O2A Mn2 O2B 87.07(17) . . ?
O1E Mn2 O2B 89.06(17) . . ?
F1 Mn2 O1F 88.33(14) . . ?
O1H Mn2 O1F 82.67(15) . . ?
O2A Mn2 O1F 90.42(17) . . ?
O1E Mn2 O1F 93.00(18) . . ?
O2B Mn2 O1F 174.83(17) . . ?
F1 Mn2 Cs2Z 128.11(17) . 3_666 ?
O1H Mn2 Cs2Z 47.70(18) . 3_666 ?
O2A Mn2 Cs2Z 52.95(17) . 3_666 ?
O1E Mn2 Cs2Z 124.81(17) . 3_666 ?
O2B Mn2 Cs2Z 117.13(19) . 3_666 ?
O1F Mn2 Cs2Z 57.90(19) . 3_666 ?
F1 Mn2 Cs3W 143.1(3) . 4_676 ?
O1H Mn2 Cs3W 45.7(4) . 4_676 ?
O2A Mn2 Cs3W 66.4(3) . 4_676 ?
O1E Mn2 Cs3W 106.9(3) . 4_676 ?
O2B Mn2 Cs3W 53.7(3) . 4_676 ?
O1F Mn2 Cs3W 121.1(3) . 4_676 ?
Cs2Z Mn2 Cs3W 65.5(3) 3_666 4_676 ?
F1 Mn2 Cs2 117.50(9) . 3_666 ?
O1H Mn2 Cs2 57.50(11) . 3_666 ?
O2A Mn2 Cs2 52.29(11) . 3_666 ?
O1E Mn2 Cs2 127.06(11) . 3_666 ?
O2B Mn2 Cs2 126.13(13) . 3_666 ?
O1F Mn2 Cs2 49.17(12) . 3_666 ?
Cs2Z Mn2 Cs2 11.26(15) 3_666 3_666 ?
Cs3W Mn2 Cs2 76.1(3) 4_676 3_666 ?
F1 Mn2 Cs4 115.35(9) . . ?
O1H Mn2 Cs4 69.72(11) . . ?
O2A Mn2 Cs4 126.77(11) . . ?
O1E Mn2 Cs4 47.20(12) . . ?
O2B Mn2 Cs4 48.49(11) . . ?
O1F Mn2 Cs4 131.01(13) . . ?
Cs2Z Mn2 Cs4 116.53(15) 3_666 . ?
Cs3W Mn2 Cs4 63.7(3) 4_676 . ?
Cs2 Mn2 Cs4 127.048(19) 3_666 . ?
O7I Mn3 F1 175(2) . . ?
F1 Mn3 O1I 169.8(3) . . ?
O7I Mn3 O2C 92.5(19) . . ?
F1 Mn3 O2C 92.05(15) . . ?
O1I Mn3 O2C 95.0(3) . . ?
O7I Mn3 O2F 83.7(19) . . ?
F1 Mn3 O2F 91.75(16) . . ?
O1I Mn3 O2F 81.5(3) . . ?
O2C Mn3 O2F 175.89(19) . . ?
O7I Mn3 O2D 90.0(12) . . ?
F1 Mn3 O2D 91.63(16) . . ?
O1I Mn3 O2D 80.9(3) . . ?
O2C Mn3 O2D 89.9(2) . . ?
O2F Mn3 O2D 91.6(2) . . ?
O7I Mn3 O2E 87.1(12) . . ?
F1 Mn3 O2E 91.47(15) . . ?
O1I Mn3 O2E 96.2(3) . . ?
O2C Mn3 O2E 88.1(2) . . ?
O2F Mn3 O2E 90.2(2) . . ?
O2D Mn3 O2E 176.4(2) . . ?
F1 Mn3 O3I 173.9(5) . . ?
O2C Mn3 O3I 88.2(5) . . ?
O2F Mn3 O3I 87.9(5) . . ?
O2D Mn3 O3I 94.4(5) . . ?
O2E Mn3 O3I 82.5(5) . . ?
O7I Mn3 Cs3 63.9(13) . . ?
F1 Mn3 Cs3 118.49(9) . . ?
O1I Mn3 Cs3 71.7(3) . . ?
O2C Mn3 Cs3 47.23(12) . . ?
O2F Mn3 Cs3 129.16(16) . . ?
O2D Mn3 Cs3 124.24(15) . . ?
O2E Mn3 Cs3 52.40(15) . . ?
O3I Mn3 Cs3 57.8(5) . . ?
O7I Mn3 Cs2 62.0(12) . . ?
F1 Mn3 Cs2 115.77(9) . . ?
O1I Mn3 Cs2 54.0(3) . . ?
O2C Mn3 Cs2 130.80(13) . . ?
O2F Mn3 Cs2 48.28(14) . . ?
O2D Mn3 Cs2 52.16(15) . . ?
O2E Mn3 Cs2 127.72(15) . . ?
O3I Mn3 Cs2 68.2(5) . . ?
Cs3 Mn3 Cs2 125.73(3) . . ?
O7I Mn3 Cs3Z 67.1(13) . . ?
F1 Mn3 Cs3Z 115.00(10) . . ?
O1I Mn3 Cs3Z 75.2(3) . . ?
O2C Mn3 Cs3Z 49.14(13) . . ?
O2F Mn3 Cs3Z 127.48(17) . . ?
O2D Mn3 Cs3Z 128.97(16) . . ?
O2E Mn3 Cs3Z 47.73(15) . . ?
O3I Mn3 Cs3Z 60.9(5) . . ?
Cs3 Mn3 Cs3Z 5.02(4) . . ?
Cs2 Mn3 Cs3Z 129.14(6) . . ?
O2G Cs1 F6D 67.2(5) . . ?
O2G Cs1 F5H 125.1(2) . 1_545 ?
F6D Cs1 F5H 83.3(5) . 1_545 ?
O2G Cs1 O2H 74.82(15) . 1_545 ?
F6D Cs1 O2H 74.1(3) . 1_545 ?
O2G Cs1 O2I 114.4(2) . 4_666 ?
F6D Cs1 O2I 130.1(3) . 4_666 ?
O2H Cs1 O2I 60.1(2) 1_545 4_666 ?
O2G Cs1 F2H 115.10(18) . 1_545 ?
F6D Cs1 F2H 65.8(4) . 1_545 ?
O2H Cs1 F2H 51.16(12) 1_545 1_545 ?
O2I Cs1 F2H 70.4(2) 4_666 1_545 ?
F5H Cs1 O3G 123.6(2) 1_545 . ?
O2H Cs1 O3G 73.80(15) 1_545 . ?
O2G Cs1 O1D 71.10(19) . . ?
F6D Cs1 O1D 44.8(3) . . ?
F5H Cs1 O1D 117.9(4) 1_545 . ?
O2H Cs1 O1D 117.54(14) 1_545 . ?
O2I Cs1 O1D 171.65(19) 4_666 . ?
F2H Cs1 O1D 101.76(14) 1_545 . ?
O3G Cs1 O1D 70.3(2) . . ?
O2G Cs1 F5F 153.6(3) . 3_666 ?
F6D Cs1 F5F 95.6(4) . 3_666 ?
O2H Cs1 F5F 121.2(2) 1_545 3_666 ?
O2I Cs1 F5F 92.0(3) 4_666 3_666 ?
F2H Cs1 F5F 71.5(3) 1_545 3_666 ?
O1D Cs1 F5F 82.6(2) . 3_666 ?
O2G Cs1 F1A 105.0(2) . . ?
F6D Cs1 F1A 147.1(3) . . ?
F5H Cs1 F1A 122.6(3) 1_545 . ?
O2H Cs1 F1A 136.67(15) 1_545 . ?
O2I Cs1 F1A 82.7(2) 4_666 . ?
F2H Cs1 F1A 138.07(15) 1_545 . ?
O3G Cs1 F1A 107.0(2) . . ?
O1D Cs1 F1A 102.31(11) . . ?
F5F Cs1 F1A 78.2(3) 3_666 . ?
F5H Cs1 F1D 68.9(4) 1_545 . ?
O2H Cs1 F1D 79.94(15) 1_545 . ?
O3G Cs1 F1D 88.2(3) . . ?
O1D Cs1 F1D 50.14(12) . . ?
F5F Cs1 F1D 73.9(3) 3_666 . ?
F1A Cs1 F1D 142.63(15) . . ?
O2G Cs1 F2I 158.45(19) . 4_666 ?
F6D Cs1 F2I 111.8(4) . 4_666 ?
O2H Cs1 F2I 84.15(17) 1_545 4_666 ?
O2I Cs1 F2I 48.49(17) 4_666 4_666 ?
F2H Cs1 F2I 51.07(18) 1_545 4_666 ?
O1D Cs1 F2I 124.51(15) . 4_666 ?
F1A Cs1 F2I 87.01(19) . 4_666 ?
O2G Cs1Z O2I 120.9(2) . 4_666 ?
O2G Cs1Z F1A 114.6(2) . . ?
O2I Cs1Z F1A 92.4(3) 4_666 . ?
F1A Cs1Z O3G 115.9(3) . . ?
O2G Cs1Z F10I 156.9(7) . 4_666 ?
O2I Cs1Z F10I 41.9(6) 4_666 4_666 ?
F1A Cs1Z F10I 60.8(5) . 4_666 ?
O2G Cs1Z O2H 73.28(16) . 1_545 ?
O2I Cs1Z O2H 60.9(2) 4_666 1_545 ?
F1A Cs1Z O2H 149.7(2) . 1_545 ?
O2G Cs1Z F5H 117.8(3) . 1_545 ?
O2I Cs1Z F5H 53.5(4) 4_666 1_545 ?
F1A Cs1Z F5H 127.0(3) . 1_545 ?
O2H Cs1Z F5H 49.63(19) 1_545 1_545 ?
O2G Cs1Z O1A 81.10(16) . . ?
O2I Cs1Z O1A 143.6(3) 4_666 . ?
F1A Cs1Z O1A 51.21(13) . . ?
O3G Cs1Z O1A 81.94(16) . . ?
F10I Cs1Z O1A 107.0(5) 4_666 . ?
O2H Cs1Z O1A 153.08(17) 1_545 . ?
F5H Cs1Z O1A 145.2(3) 1_545 . ?
O2G Cs1Z F2I 153.3(3) . 4_666 ?
O2I Cs1Z F2I 49.04(19) 4_666 4_666 ?
F1A Cs1Z F2I 91.6(2) . 4_666 ?
O2H Cs1Z F2I 81.56(19) 1_545 4_666 ?
O1A Cs1Z F2I 121.90(19) . 4_666 ?
O2G Cs1Z F6D 61.7(4) . . ?
O2I Cs1Z F6D 122.1(4) 4_666 . ?
F1A Cs1Z F6D 142.8(3) . . ?
O2H Cs1Z F6D 67.4(2) 1_545 . ?
O1A Cs1Z F6D 93.3(3) . . ?
F2I Cs1Z F6D 100.7(4) 4_666 . ?
O2G Cs1Z F5F 141.8(3) . 3_666 ?
O2I Cs1Z F5F 91.8(3) 4_666 3_666 ?
F1A Cs1Z F5F 79.9(3) . 3_666 ?
O2H Cs1Z F5F 112.8(3) 1_545 3_666 ?
O1A Cs1Z F5F 82.6(2) . 3_666 ?
F2I Cs1Z F5F 43.7(2) 4_666 3_666 ?
F6D Cs1Z F5F 85.1(4) . 3_666 ?
O2G Cs1Z F3F 145.7(3) . 3_666 ?
O2I Cs1Z F3F 92.3(2) 4_666 3_666 ?
F1A Cs1Z F3F 68.0(2) . 3_666 ?
O2H Cs1Z F3F 123.2(2) 1_545 3_666 ?
O1A Cs1Z F3F 75.27(18) . 3_666 ?
F2I Cs1Z F3F 47.7(2) 4_666 3_666 ?
F6D Cs1Z F3F 95.0(4) . 3_666 ?
Cs2Z Cs2 F12I 90.1(8) . . ?
Cs2Z Cs2 O4I 22.1(6) . 2_545 ?
Cs2Z Cs2 F6F 125.4(7) . 3_666 ?
Cs2Z Cs2 O1F 95.2(6) . 3_666 ?
Cs2Z Cs2 F3I 83.6(6) . . ?
O1F Cs2 F3I 169.9(2) 3_666 . ?
Cs2Z Cs2 O5I 69.1(8) . . ?
O1F Cs2 O5I 141.9(4) 3_666 . ?
Cs2Z Cs2 C5I 84.3(8) . . ?
O1F Cs2 C5I 161.8(4) 3_666 . ?
O5I Cs2 C5I 22.7(3) . . ?
Cs2Z Cs2 F5I 68.4(6) . 2_545 ?
O1F Cs2 F5I 120.4(3) 3_666 2_545 ?
F3I Cs2 F5I 49.9(3) . 2_545 ?
Cs2Z Cs2 F1F 114.9(7) . 3_666 ?
O1F Cs2 F1F 48.61(15) 3_666 3_666 ?
F3I Cs2 F1F 123.0(2) . 3_666 ?
Cs2Z Cs2 F9I 57.5(6) . . ?
O1F Cs2 F9I 147.2(3) 3_666 . ?
O5I Cs2 F9I 50.2(4) . . ?
C5I Cs2 F9I 44.2(3) . . ?
Cs2Z Cs2 F2D 86.3(6) . . ?
O4I Cs2 F2D 69.9(2) 2_545 . ?
F6F Cs2 F2D 69.3(2) 3_666 . ?
O1F Cs2 F2D 104.94(14) 3_666 . ?
F5I Cs2 F2D 23.7(3) 2_545 . ?
Cs2 Cs2Z O4I 150.3(8) . 2_545 ?
Cs2 Cs2Z F9I 108.8(7) . . ?
Cs2 Cs2Z O1H 125.0(7) . 3_666 ?
Cs2 Cs2Z O5I 96.2(9) . . ?
F9I Cs2Z O5I 55.2(4) . . ?
O1H Cs2Z O5I 126.6(6) 3_666 . ?
Cs2 Cs2Z F5I 97.0(7) . 2_545 ?
O1H Cs2Z F5I 110.4(4) 3_666 2_545 ?
Cs2 Cs2Z F12I 74.5(8) . . ?
O1H Cs2Z F12I 157.9(7) 3_666 . ?
Cs2 Cs2Z F1H 105.6(8) . 3_666 ?
O1H Cs2Z F1H 53.45(19) 3_666 3_666 ?
Cs2 Cs2Z O2A 92.5(6) . 3_666 ?
O1H Cs2Z O2A 59.26(18) 3_666 3_666 ?
F1H Cs2Z O2A 108.1(3) 3_666 3_666 ?
Cs2 Cs2Z F6H 99.6(8) . 3_666 ?
O1H Cs2Z F6H 52.8(3) 3_666 3_666 ?
F1H Cs2Z F6H 7.8(4) 3_666 3_666 ?
O2A Cs2Z F6H 103.8(4) 3_666 3_666 ?
Cs2 Cs2Z F3I 81.6(6) . . ?
O1H Cs2Z F3I 151.9(4) 3_666 . ?
F1H Cs2Z F3I 115.5(3) 3_666 . ?
O2A Cs2Z F3I 136.0(4) 3_666 . ?
Cs2 Cs2Z O8I 145.6(10) . 2_545 ?
O1H Cs2Z O8I 60.7(7) 3_666 2_545 ?
F1H Cs2Z O8I 46.9(7) 3_666 2_545 ?
O2A Cs2Z O8I 114.0(8) 3_666 2_545 ?
F3I Cs2Z O8I 92.5(8) . 2_545 ?
Cs3W Cs3 O4I 111.6(10) . . ?
Cs3W Cs3 O2I 147.3(10) . . ?
Cs3W Cs3 O1H 69.1(10) . 4_575 ?
O2I Cs3 O1H 79.15(19) . 4_575 ?
Cs3W Cs3 F2C 119.0(10) . . ?
O4I Cs3 F2C 129.3(3) . . ?
O2I Cs3 F2C 74.9(2) . . ?
O1H Cs3 F2C 127.50(11) 4_575 . ?
Cs3W Cs3 O8I 125.1(11) . . ?
O1H Cs3 O8I 59.6(6) 4_575 . ?
F2C Cs3 O8I 107.4(7) . . ?
Cs3W Cs3 F5E 75.6(10) . . ?
O4I Cs3 F5E 56.2(4) . . ?
O1H Cs3 F5E 91.6(2) 4_575 . ?
F2C Cs3 F5E 140.6(2) . . ?
Cs3W Cs3 O2H 91.7(10) . 4_575 ?
O2I Cs3 O2H 58.14(17) . 4_575 ?
O1H Cs3 O2H 41.41(11) 4_575 4_575 ?
F2C Cs3 O2H 86.36(12) . 4_575 ?
Cs3W Cs3 O2C 150.4(10) . . ?
O4I Cs3 O2C 87.5(3) . . ?
O2I Cs3 O2C 61.71(19) . . ?
O1H Cs3 O2C 140.52(11) 4_575 . ?
F2C Cs3 O2C 49.14(10) . . ?
O8I Cs3 O2C 82.9(6) . . ?
F5E Cs3 O2C 99.11(16) . . ?
O2H Cs3 O2C 111.97(12) 4_575 . ?
Cs3W Cs3 F2E 69.8(9) . . ?
O2I Cs3 F2E 126.7(2) . . ?
O1H Cs3 F2E 102.67(19) 4_575 . ?
F2C Cs3 F2E 129.4(2) . . ?
O2H Cs3 F2E 144.07(19) 4_575 . ?
O2C Cs3 F2E 97.05(15) . . ?
Cs3W Cs3 C1H 85.8(10) . 4_575 ?
O2I Cs3 C1H 61.52(19) . 4_575 ?
O1H Cs3 C1H 22.04(11) 4_575 4_575 ?
F2C Cs3 C1H 107.31(13) . 4_575 ?
O2H Cs3 C1H 21.50(12) 4_575 4_575 ?
O2C Cs3 C1H 122.61(13) . 4_575 ?
F2E Cs3 C1H 123.2(2) . 4_575 ?
Cs3W Cs3 F5G 87.3(10) . 2_655 ?
O2I Cs3 F5G 122.7(3) . 2_655 ?
O1H Cs3 F5G 155.2(2) 4_575 2_655 ?
F2C Cs3 F5G 57.5(2) . 2_655 ?
O2H Cs3 F5G 136.94(18) 4_575 2_655 ?
O2C Cs3 F5G 63.4(2) . 2_655 ?
F2E Cs3 F5G 74.6(3) . 2_655 ?
C1H Cs3 F5G 156.59(19) 4_575 2_655 ?
Cs3W Cs3Z F2E 90.0(12) . . ?
Cs3W Cs3Z F5E 94.2(12) . . ?
Cs3W Cs3Z O4I 117.1(13) . . ?
F5E Cs3Z O4I 58.4(4) . . ?
Cs3W Cs3Z O1H 62.3(12) . 4_575 ?
F2E Cs3Z O1H 108.3(2) . 4_575 ?
Cs3W Cs3Z F5G 100.3(13) . 2_655 ?
F2E Cs3Z F5G 81.7(3) . 2_655 ?
O1H Cs3Z F5G 159.1(3) 4_575 2_655 ?
Cs3W Cs3Z O2E 142.2(12) . . ?
F2E Cs3Z O2E 52.66(17) . . ?
F5E Cs3Z O2E 48.4(2) . . ?
O4I Cs3Z O2E 53.7(3) . . ?
O1H Cs3Z O2E 118.56(17) 4_575 . ?
F5G Cs3Z O2E 82.2(2) 2_655 . ?
Cs3W Cs3Z F2C 113.5(12) . . ?
F2E Cs3Z F2C 134.5(2) . . ?
F5E Cs3Z F2C 144.4(2) . . ?
O4I Cs3Z F2C 119.8(3) . . ?
O1H Cs3Z F2C 117.00(14) 4_575 . ?
F5G Cs3Z F2C 57.0(2) 2_655 . ?
O2E Cs3Z F2C 99.58(16) . . ?
Cs3W Cs3Z O2C 158.3(12) . . ?
F2E Cs3Z O2C 100.9(2) . . ?
F5E Cs3Z O2C 101.9(2) . . ?
O4I Cs3Z O2C 84.0(3) . . ?
O1H Cs3Z O2C 129.45(16) 4_575 . ?
F5G Cs3Z O2C 63.4(3) 2_655 . ?
O2E Cs3Z O2C 53.92(13) . . ?
F2C Cs3Z O2C 46.30(11) . . ?
Cs3W Cs3Z O8I 118.4(14) . . ?
O1H Cs3Z O8I 56.2(6) 4_575 . ?
O2E Cs3Z O8I 72.5(7) . . ?
F2C Cs3Z O8I 97.4(6) . . ?
O2C Cs3Z O8I 77.2(6) . . ?
Cs3W Cs3Z F1G 83.7(13) . 2_655 ?
F2E Cs3Z F1G 61.6(3) . 2_655 ?
O1H Cs3Z F1G 145.2(2) 4_575 2_655 ?
O2E Cs3Z F1G 83.2(2) . 2_655 ?
F2C Cs3Z F1G 82.1(2) . 2_655 ?
O2C Cs3Z F1G 85.10(19) . 2_655 ?
Cs3W Cs3Z O2I 129.7(13) . . ?
F2E Cs3Z O2I 126.3(3) . . ?
O1H Cs3Z O2I 72.72(18) 4_575 . ?
O2E Cs3Z O2I 78.90(18) . . ?
F2C Cs3Z O2I 67.72(19) . . ?
O2C Cs3Z O2I 56.74(18) . . ?
F1G Cs3Z O2I 141.4(3) 2_655 . ?
Cs3Z Cs3W Cs3 18.3(5) . . ?
Cs3Z Cs3W O1H 101.3(15) . 4_575 ?
Cs3 Cs3W O1H 89.5(11) . 4_575 ?
Cs3Z Cs3W F2E 72.2(11) . . ?
Cs3 Cs3W F2E 89.6(10) . . ?
O1H Cs3W F2E 113.0(6) 4_575 . ?
Cs3Z Cs3W F5E 68.5(11) . . ?
Cs3 Cs3W F5E 83.7(10) . . ?
O1H Cs3W F5E 97.3(6) 4_575 . ?
Cs3Z Cs3W F1C 101.9(13) . 3_665 ?
Cs3 Cs3W F1C 94.5(11) . 3_665 ?
O1H Cs3W F1C 114.7(6) 4_575 3_665 ?
F2E Cs3W F1C 132.1(7) . 3_665 ?
Cs3Z Cs3W F2B 145.6(15) . 4_575 ?
Cs3 Cs3W F2B 152.0(13) . 4_575 ?
O1H Cs3W F2B 112.9(7) 4_575 4_575 ?
F2E Cs3W F2B 96.1(6) . 4_575 ?
F1C Cs3W F2B 61.7(4) 3_665 4_575 ?
Cs3Z Cs3W O2B 161.0(16) . 4_575 ?
Cs3 Cs3W O2B 143.7(13) . 4_575 ?
O1H Cs3W O2B 61.5(4) 4_575 4_575 ?
F2E Cs3W O2B 120.7(7) . 4_575 ?
F1C Cs3W O2B 80.1(5) 3_665 4_575 ?
F2B Cs3W O2B 51.7(4) 4_575 4_575 ?
Cs3Z Cs3W O2H 86.8(14) . 4_575 ?
Cs3 Cs3W O2H 69.0(9) . 4_575 ?
O1H Cs3W O2H 40.2(3) 4_575 4_575 ?
F2E Cs3W O2H 142.5(7) . 4_575 ?
F1C Cs3W O2H 81.7(4) 3_665 4_575 ?
F2B Cs3W O2H 117.4(6) 4_575 4_575 ?
O2B Cs3W O2H 74.7(4) 4_575 4_575 ?
Cs3Z Cs3W F1G 80.8(12) . 2_655 ?
Cs3 Cs3W F1G 94.3(10) . 2_655 ?
O1H Cs3W F1G 172.0(7) 4_575 2_655 ?
F2E Cs3W F1G 60.0(4) . 2_655 ?
F1C Cs3W F1G 72.1(4) 3_665 2_655 ?
F2B Cs3W F1G 65.7(4) 4_575 2_655 ?
O2B Cs3W F1G 117.4(7) 4_575 2_655 ?
O2H Cs3W F1G 147.8(7) 4_575 2_655 ?
Cs3Z Cs3W C1H 90.3(14) . 4_575 ?
Cs3 Cs3W C1H 75.0(10) . 4_575 ?
O1H Cs3W C1H 20.56(19) 4_575 4_575 ?
F2E Cs3W C1H 126.2(7) . 4_575 ?
F1C Cs3W C1H 100.8(5) 3_665 4_575 ?
F2B Cs3W C1H 121.2(6) 4_575 4_575 ?
O2B Cs3W C1H 70.9(4) 4_575 4_575 ?
O2H Cs3W C1H 20.57(17) 4_575 4_575 ?
F1G Cs3W C1H 166.9(7) 2_655 4_575 ?
Cs3Z Cs3W F5G 64.7(11) . 2_655 ?
Cs3 Cs3W F5G 73.8(10) . 2_655 ?
O1H Cs3W F5G 161.7(8) 4_575 2_655 ?
F2E Cs3W F5G 75.1(5) . 2_655 ?
F1C Cs3W F5G 60.6(4) 3_665 2_655 ?
F2B Cs3W F5G 81.2(5) 4_575 2_655 ?
O2B Cs3W F5G 129.8(7) 4_575 2_655 ?
O2H Cs3W F5G 123.7(6) 4_575 2_655 ?
F1G Cs3W F5G 25.1(3) 2_655 2_655 ?
C1H Cs3W F5G 141.8(7) 4_575 2_655 ?
O3G Cs4 O2H 74.8(3) 1_565 . ?
O2H Cs4 F1E 72.1(2) . . ?
O2H Cs4 O2G 70.14(18) . 1_565 ?
F1E Cs4 O2G 89.2(2) . 1_565 ?
O2H Cs4 O1G 158.56(11) . 2_655 ?
F1E Cs4 O1G 105.3(2) . 2_655 ?
O2G Cs4 O1G 131.28(18) 1_565 2_655 ?
O2H Cs4 O1C 130.77(13) . 2_655 ?
F1E Cs4 O1C 155.7(2) . 2_655 ?
O2G Cs4 O1C 91.93(17) 1_565 2_655 ?
O1G Cs4 O1C 57.00(10) 2_655 2_655 ?
O2H Cs4 O1B 147.84(10) . 2_655 ?
F1E Cs4 O1B 100.15(18) . 2_655 ?
O2G Cs4 O1B 78.74(18) 1_565 2_655 ?
O1G Cs4 O1B 53.23(10) 2_655 2_655 ?
O1C Cs4 O1B 56.45(10) 2_655 2_655 ?
O3G Cs4 F4E 95.2(3) 1_565 . ?
O2H Cs4 F4E 82.8(3) . . ?
O1G Cs4 F4E 94.5(3) 2_655 . ?
O1C Cs4 F4E 145.9(2) 2_655 . ?
O1B Cs4 F4E 92.3(2) 2_655 . ?
O2H Cs4 F1C 83.99(12) . 2_655 ?
F1E Cs4 F1C 156.0(2) . 2_655 ?
O2G Cs4 F1C 83.92(19) 1_565 2_655 ?
O1G Cs4 F1C 96.40(11) 2_655 2_655 ?
O1C Cs4 F1C 47.86(9) 2_655 2_655 ?
O1B Cs4 F1C 100.95(10) 2_655 2_655 ?
O2H Cs4 F4G 122.3(2) . 2_655 ?
F1E Cs4 F4G 59.8(2) . 2_655 ?
O2G Cs4 F4G 133.6(3) 1_565 2_655 ?
O1G Cs4 F4G 46.70(18) 2_655 2_655 ?
O1C Cs4 F4G 103.54(18) 2_655 2_655 ?
O1B Cs4 F4G 74.5(2) 2_655 2_655 ?
F1C Cs4 F4G 137.86(17) 2_655 2_655 ?
O3G Cs4 O1E 125.2(2) 1_565 . ?
O2H Cs4 O1E 62.71(12) . . ?
F1E Cs4 O1E 46.18(14) . . ?
O2G Cs4 O1E 121.99(17) 1_565 . ?
O1G Cs4 O1E 99.63(10) 2_655 . ?
O1C Cs4 O1E 144.75(10) 2_655 . ?
O1B Cs4 O1E 133.68(10) 2_655 . ?
F4E Cs4 O1E 48.70(15) . . ?
F1C Cs4 O1E 120.71(9) 2_655 . ?
F4G Cs4 O1E 61.4(2) 2_655 . ?
O2H Cs4 F1B 114.30(13) . 2_655 ?
F1E Cs4 F1B 55.54(17) . 2_655 ?
O2G Cs4 F1B 72.3(2) 1_565 2_655 ?
O1G Cs4 F1B 78.47(12) 2_655 2_655 ?
O1C Cs4 F1B 101.88(10) 2_655 2_655 ?
O1B Cs4 F1B 45.51(10) 2_655 2_655 ?
F1C Cs4 F1B 141.31(10) 2_655 2_655 ?
O1E Cs4 F1B 97.87(10) . 2_655 ?
C1A O1A Mn1 135.0(4) . . ?
C1A O1A Cs1Z 117.7(3) . . ?
Mn1 O1A Cs1Z 104.01(17) . . ?
C1A O1A Cs1 121.1(3) . . ?
Mn1 O1A Cs1 98.31(14) . . ?
Cs1Z O1A Cs1 7.87(7) . . ?
C1A O2A Mn2 132.1(4) . . ?
C1A O2A Cs2Z 129.8(4) . 3_666 ?
Mn2 O2A Cs2Z 93.6(2) . 3_666 ?
C1A O2A Cs2 121.1(3) . 3_666 ?
Mn2 O2A Cs2 96.19(14) . 3_666 ?
Cs2Z O2A Cs2 14.34(18) 3_666 3_666 ?
C1A O2A Cs3W 122.7(5) . 4_676 ?
Mn2 O2A Cs3W 81.1(3) . 4_676 ?
Cs2Z O2A Cs3W 77.1(4) 3_666 4_676 ?
Cs2 O2A Cs3W 91.4(4) 3_666 4_676 ?
O2A C1A O1A 129.9(5) . . ?
O2A C1A C2A 114.5(5) . . ?
O1A C1A C2A 115.5(5) . . ?
F2A C2A F1A 107.2(6) . . ?
F2A C2A F3A 106.9(6) . . ?
F1A C2A F3A 107.2(7) . . ?
F2A C2A C1A 112.6(5) . . ?
F1A C2A C1A 112.5(5) . . ?
F3A C2A C1A 110.1(6) . . ?
F2A C2A Cs1Z 123.7(5) . . ?
F1A C2A Cs1Z 32.9(3) . . ?
F3A C2A Cs1Z 120.1(5) . . ?
C1A C2A Cs1Z 79.7(3) . . ?
C2A F1A Cs1Z 132.9(4) . . ?
C2A F1A Cs1 128.8(4) . . ?
Cs1Z F1A Cs1 5.73(8) . . ?
C2A F2A Cs2 127.0(4) . 3_666 ?
C2A F2A Cs2Z 124.9(4) . 3_666 ?
Cs2 F2A Cs2Z 14.16(18) 3_666 3_666 ?
C1B O1B Mn1 137.1(4) . . ?
C1B O1B Cs4 129.0(4) . 2_645 ?
Mn1 O1B Cs4 93.56(13) . 2_645 ?
C1B O2B Mn2 128.2(4) . . ?
C1B O2B Cs3W 119.9(5) . 4_676 ?
Mn2 O2B Cs3W 93.1(4) . 4_676 ?
C1B O2B Cs4 117.3(3) . . ?
Mn2 O2B Cs4 103.57(14) . . ?
Cs3W O2B Cs4 84.6(4) 4_676 . ?
O2B C1B O1B 129.5(5) . . ?
O2B C1B C2B 115.2(5) . . ?
O1B C1B C2B 115.3(5) . . ?
F1B C2B F3B 108.4(6) . . ?
F1B C2B F2B 108.7(6) . . ?
F3B C2B F2B 106.4(5) . . ?
F1B C2B C1B 112.8(5) . . ?
F3B C2B C1B 110.3(5) . . ?
F2B C2B C1B 110.1(5) . . ?
C2B F1B Cs4 121.0(4) . 2_645 ?
C2B F2B Cs3W 119.1(5) . 4_676 ?
C2B F3B Cs4 123.1(3) . . ?
C1C O1C Mn1 135.6(4) . . ?
C1C O1C Cs4 126.7(3) . 2_645 ?
Mn1 O1C Cs4 93.42(14) . 2_645 ?
C1C O2C Mn3 131.1(4) . . ?
C1C O2C Cs3 123.6(4) . . ?
Mn3 O2C Cs3 103.31(15) . . ?
C1C O2C Cs3Z 123.1(4) . . ?
Mn3 O2C Cs3Z 101.92(17) . . ?
Cs3 O2C Cs3Z 6.24(6) . . ?
O2C C1C O1C 129.7(5) . . ?
O2C C1C C2C 114.3(5) . . ?
O1C C1C C2C 116.0(5) . . ?
F3C C2C F2C 107.3(5) . . ?
F3C C2C F1C 108.0(5) . . ?
F2C C2C F1C 107.8(5) . . ?
F3C C2C C1C 109.2(5) . . ?
F2C C2C C1C 112.1(5) . . ?
F1C C2C C1C 112.3(5) . . ?
C2C F1C Cs3W 145.1(5) . 3_665 ?
C2C F1C Cs4 125.1(3) . 2_645 ?
Cs3W F1C Cs4 86.8(4) 3_665 2_645 ?
C2C F1C Cs3 144.9(4) . 3_665 ?
Cs3W F1C Cs3 19.1(4) 3_665 3_665 ?
Cs4 F1C Cs3 89.93(10) 2_645 3_665 ?
C2C F1C Cs3Z 141.5(4) . 3_665 ?
Cs3W F1C Cs3Z 15.1(4) 3_665 3_665 ?
Cs4 F1C Cs3Z 93.42(12) 2_645 3_665 ?
Cs3 F1C Cs3Z 6.41(6) 3_665 3_665 ?
C2C F2C Cs3 129.6(3) . . ?
C2C F2C Cs3Z 128.6(3) . . ?
Cs3 F2C Cs3Z 5.70(7) . . ?
C1D O1D Mn1 131.1(4) . . ?
C1D O1D Cs1 122.4(4) . . ?
Mn1 O1D Cs1 103.95(19) . . ?
C1D O1D Cs1Z 128.1(4) . . ?
Mn1 O1D Cs1Z 97.90(19) . . ?
Cs1 O1D Cs1Z 6.06(6) . . ?
C1D O2D Mn3 134.8(4) . . ?
C1D O2D Cs2 116.7(4) . . ?
Mn3 O2D Cs2 97.96(19) . . ?
O1D C1D O2D 130.6(6) . . ?
O1D C1D C2D 119.0(7) . . ?
O2D C1D C2D 110.4(6) . . ?
O1D C1D C3D 100.5(8) . . ?
O2D C1D C3D 128.9(8) . . ?
F1D C2D F3D 107.8(8) . . ?
F1D C2D F2D 105.5(7) . . ?
F3D C2D F2D 107.8(7) . . ?
F1D C2D C1D 110.1(7) . . ?
F3D C2D C1D 110.5(6) . . ?
F2D C2D C1D 114.9(7) . . ?
C2D F1D Cs1 125.7(4) . . ?
C2D F1D Cs1Z 125.5(4) . . ?
Cs1 F1D Cs1Z 0.62(6) . . ?
F5I F2D C2D 151.7(9) 2_545 . ?
F5I F2D Cs2 76.2(7) 2_545 . ?
C2D F2D Cs2 126.3(4) . . ?
F5I F2D Cs2Z 65.5(7) 2_545 . ?
C2D F2D Cs2Z 139.4(5) . . ?
Cs2 F2D Cs2Z 14.20(17) . . ?
F4D C3D F6D 107.4(10) . . ?
F4D C3D F5D 105.6(10) . . ?
F6D C3D F5D 106.5(10) . . ?
F4D C3D C1D 109.0(10) . . ?
F6D C3D C1D 113.8(9) . . ?
F5D C3D C1D 113.9(9) . . ?
F4D C3D Cs1 153.1(11) . . ?
F6D C3D Cs1 45.7(9) . . ?
F5D C3D Cs1 87.0(11) . . ?
C1D C3D Cs1 86.2(6) . . ?
C3D F6D Cs1 115.5(12) . . ?
C3D F6D Cs1Z 118.2(11) . . ?
Cs1 F6D Cs1Z 3.65(8) . . ?
C1E O1E Mn2 132.6(4) . . ?
C1E O1E Cs4 118.0(4) . . ?
Mn2 O1E Cs4 105.13(15) . . ?
C1E O2E Mn3 134.7(4) . . ?
C1E O2E Cs3Z 111.8(4) . . ?
Mn3 O2E Cs3Z 102.84(19) . . ?
C1E O2E Cs3 118.2(4) . . ?
Mn3 O2E Cs3 96.85(17) . . ?
Cs3Z O2E Cs3 6.45(7) . . ?
O1E C1E O2E 130.4(6) . . ?
O1E C1E C2E 114.1(6) . . ?
O2E C1E C2E 115.4(6) . . ?
O1E C1E C3E 117.6(6) . . ?
O2E C1E C3E 111.8(6) . . ?
F3E C2E F1E 106.7(8) . . ?
F3E C2E F2E 105.4(9) . . ?
F1E C2E F2E 108.8(8) . . ?
F3E C2E C1E 110.3(7) . . ?
F1E C2E C1E 113.7(7) . . ?
F2E C2E C1E 111.4(7) . . ?
F3E C2E Cs3Z 103.6(7) . . ?
F1E C2E Cs3Z 138.5(7) . . ?
F2E C2E Cs3Z 34.5(4) . . ?
C1E C2E Cs3Z 80.5(4) . . ?
C2E F1E Cs4 127.0(5) . . ?
C2E F2E Cs3Z 130.1(6) . . ?
C2E F2E Cs3W 147.2(8) . . ?
Cs3Z F2E Cs3W 17.8(4) . . ?
C2E F2E Cs3 126.9(6) . . ?
Cs3Z F2E Cs3 3.38(11) . . ?
Cs3W F2E Cs3 20.6(5) . . ?
F6E C3E F4E 106.2(8) . . ?
F6E C3E F5E 104.7(9) . . ?
F4E C3E F5E 109.0(9) . . ?
F6E C3E C1E 110.3(7) . . ?
F4E C3E C1E 113.2(8) . . ?
F5E C3E C1E 112.9(7) . . ?
F6E C3E Cs3Z 135.4(9) . . ?
F4E C3E Cs3Z 108.1(8) . . ?
F5E C3E Cs3Z 36.6(5) . . ?
C1E C3E Cs3Z 81.2(4) . . ?
C3E F4E Cs4 128.9(6) . . ?
C3E F5E Cs3Z 127.3(7) . . ?
C3E F5E Cs3W 138.3(9) . . ?
Cs3Z F5E Cs3W 17.3(4) . . ?
C3E F5E Cs3 127.6(7) . . ?
Cs3Z F5E Cs3 4.88(10) . . ?
Cs3W F5E Cs3 20.7(4) . . ?
Cs3Z F5E Cs2Z 82.6(3) . 2 ?
Cs3W F5E Cs2Z 80.2(4) . 2 ?
Cs3 F5E Cs2Z 79.5(3) . 2 ?
C1F O1F Mn2 135.2(4) . . ?
C1F O1F Cs2 123.0(4) . 3_666 ?
Mn2 O1F Cs2 98.90(15) . 3_666 ?
C1F O1F Cs2Z 135.7(4) . 3_666 ?
Mn2 O1F Cs2Z 88.0(2) . 3_666 ?
Cs2 O1F Cs2Z 14.07(17) 3_666 3_666 ?
C1F O2F Mn3 130.3(4) . . ?
C1F O2F Cs2 122.6(4) . . ?
Mn3 O2F Cs2 102.39(17) . . ?
O1F C1F O2F 130.7(6) . . ?
O1F C1F C2F 114.2(16) . . ?
O2F C1F C2F 115.1(16) . . ?
O1F C1F C3F 116.6(14) . . ?
O2F C1F C3F 112.8(15) . . ?
O1F C1F C4F 118.3(15) . . ?
O2F C1F C4F 111.0(15) . . ?
F1F C2F F3F 106.8(16) . . ?
F1F C2F F2F 108.6(12) . . ?
F3F C2F F2F 106(2) . . ?
F1F C2F C1F 116(2) . . ?
F3F C2F C1F 108.3(12) . . ?
F2F C2F C1F 110.8(16) . . ?
C2F F1F Cs2 118.6(8) . 3_666 ?
C2F F1F Cs2Z 121.4(9) . 3_666 ?
Cs2 F1F Cs2Z 11.67(15) 3_666 3_666 ?
C2F F1F Cs1 92.2(8) . 3_666 ?
Cs2 F1F Cs1 149.0(2) 3_666 3_666 ?
Cs2Z F1F Cs1 145.2(3) 3_666 3_666 ?
C2F F2F Cs2 123.8(11) . . ?
C2F F3F Cs1 113.9(8) . 3_666 ?
C2F F3F Cs1Z 118.8(7) . 3_666 ?
Cs1 F3F Cs1Z 7.54(6) 3_666 3_666 ?
F4F C3F F6F 106.3(16) . . ?
F4F C3F F5F 108.0(13) . . ?
F6F C3F F5F 105(2) . . ?
F4F C3F C1F 116(2) . . ?
F6F C3F C1F 109.6(13) . . ?
F5F C3F C1F 110.9(17) . . ?
C3F F4F Cs2 124.0(10) . . ?
Cs1 F5F Cs1Z 7.16(7) 3_666 3_666 ?
Cs2 F6F Cs2Z 10.41(15) 3_666 3_666 ?
F7F C4F F9F 105.1(16) . . ?
F7F C4F F8F 107.6(13) . . ?
F9F C4F F8F 105(2) . . ?
F7F C4F C1F 117(2) . . ?
F9F C4F C1F 110.8(13) . . ?
F8F C4F C1F 110.4(17) . . ?
Cs1 F7F Cs1Z 7.24(7) 3_666 3_666 ?
C4F F7F Cs2 95.7(11) . . ?
Cs1 F7F Cs2 144.8(5) 3_666 . ?
Cs1Z F7F Cs2 140.5(4) 3_666 . ?
Cs1 F9F Cs1Z 5.86(7) 3_666 3_666 ?
C1G O1G Mn1 143.6(4) . . ?
C3G O1G Mn1 140.5(5) . . ?
C1G O1G Cs4 118.5(5) . 2_645 ?
Mn1 O1G Cs4 95.41(14) . 2_645 ?
C1G O2G Cs1Z 119.6(8) . . ?
C1G O2G Cs1 123.3(7) . . ?
Cs1Z O2G Cs1 9.16(9) . . ?
C1G O2G Cs4 128.9(8) . 1_545 ?
Cs1Z O2G Cs4 110.9(2) . 1_545 ?
Cs1 O2G Cs4 107.78(19) . 1_545 ?
O2G C1G O1G 128.3(7) . . ?
O2G C1G C2G 113.6(7) . . ?
O1G C1G C2G 115.5(7) . . ?
O2G C1G Cs1Z 43.0(6) . . ?
O1G C1G Cs1Z 98.7(5) . . ?
C2G C1G Cs1Z 116.7(6) . . ?
O2G C1G Cs1 40.3(6) . . ?
O1G C1G Cs1 96.9(4) . . ?
C2G C1G Cs1 123.3(6) . . ?
Cs1Z C1G Cs1 7.07(6) . . ?
F2G C2G F1G 107.4(9) . . ?
F2G C2G F3G 104.8(8) . . ?
F1G C2G F3G 103.6(9) . . ?
F2G C2G C1G 114.8(8) . . ?
F1G C2G C1G 114.9(8) . . ?
F3G C2G C1G 110.3(7) . . ?
C2G F1G Cs3Z 104.0(6) . 2_645 ?
C2G F1G Cs3W 118.9(7) . 2_645 ?
Cs3Z F1G Cs3W 15.5(4) 2_645 2_645 ?
C2G F1G Cs3 101.1(5) . 2_645 ?
Cs3Z F1G Cs3 4.24(8) 2_645 2_645 ?
Cs3W F1G Cs3 17.8(4) 2_645 2_645 ?
C2G F2G Cs3Z 93.4(6) . 2_645 ?
C2G F2G Cs3 99.2(6) . 2_645 ?
Cs3Z F2G Cs3 5.83(6) 2_645 2_645 ?
C2G F3G Cs4 112.4(5) . 2_645 ?
C3G O3G Cs1 102.2(10) . . ?
Cs4 O3G Cs1 104.6(2) 1_545 . ?
C3G O3G Cs1Z 97.7(10) . . ?
Cs4 O3G Cs1Z 107.3(3) 1_545 . ?
Cs1 O3G Cs1Z 8.34(8) . . ?
O3G C3G O1G 127.7(9) . . ?
O3G C3G C4G 113.4(7) . . ?
O1G C3G C4G 112.3(7) . . ?
O3G C3G Cs1Z 61.7(9) . . ?
O1G C3G Cs1Z 104.0(5) . . ?
C4G C3G Cs1Z 130.6(7) . . ?
O3G C3G Cs1 58.0(8) . . ?
O1G C3G Cs1 101.2(5) . . ?
C4G C3G Cs1 137.1(6) . . ?
Cs1Z C3G Cs1 7.22(7) . . ?
F5G C4G F4G 109.6(10) . . ?
F5G C4G F6G 107.0(9) . . ?
F4G C4G F6G 100.1(10) . . ?
F5G C4G C3G 115.5(9) . . ?
F4G C4G C3G 115.7(8) . . ?
F6G C4G C3G 107.5(8) . . ?
Cs4 F4G Cs3Z 145.3(3) 2_645 2_645 ?
Cs3Z F5G Cs3 6.23(7) 2_645 2_645 ?
Cs3Z F5G Cs3W 15.0(4) 2_645 2_645 ?
Cs3 F5G Cs3W 18.9(4) 2_645 2_645 ?
C1H O1H Mn2 127.5(4) . . ?
C1H O1H Cs3W 105.0(6) . 4_676 ?
Mn2 O1H Cs3W 102.2(5) . 4_676 ?
C1H O1H Cs2Z 122.3(4) . 3_666 ?
Mn2 O1H Cs2Z 99.4(2) . 3_666 ?
Cs3W O1H Cs2Z 93.8(4) 4_676 3_666 ?
C1H O1H Cs3 89.4(3) . 4_676 ?
Mn2 O1H Cs3 123.58(15) . 4_676 ?
Cs3W O1H Cs3 21.4(5) 4_676 4_676 ?
Cs2Z O1H Cs3 90.0(2) 3_666 4_676 ?
C1H O1H Cs3Z 96.1(4) . 4_676 ?
Mn2 O1H Cs3Z 118.07(17) . 4_676 ?
Cs3W O1H Cs3Z 16.4(5) 4_676 4_676 ?
Cs2Z O1H Cs3Z 87.1(2) 3_666 4_676 ?
Cs3 O1H Cs3Z 6.77(7) 4_676 4_676 ?
C1H O1H Cs2 124.9(3) . 3_666 ?
Mn2 O1H Cs2 90.89(12) . 3_666 ?
Cs3W O1H Cs2 102.5(4) 4_676 3_666 ?
Cs2Z O1H Cs2 11.04(19) 3_666 3_666 ?
Cs3 O1H Cs2 100.62(11) 4_676 3_666 ?
Cs3Z O1H Cs2 97.34(13) 4_676 3_666 ?
C1H O2H Cs1 126.6(4) . 1_565 ?
C1H O2H Cs4 122.6(4) . . ?
Cs1 O2H Cs4 105.37(13) 1_565 . ?
C1H O2H Cs1Z 129.4(4) . 1_565 ?
Cs1 O2H Cs1Z 8.17(7) 1_565 1_565 ?
Cs4 O2H Cs1Z 105.63(14) . 1_565 ?
C1H O2H Cs3 85.5(4) . 4_676 ?
Cs1 O2H Cs3 109.22(17) 1_565 4_676 ?
Cs4 O2H Cs3 100.31(13) . 4_676 ?
Cs1Z O2H Cs3 101.28(19) 1_565 4_676 ?
C1H O2H Cs3W 80.5(5) . 4_676 ?
Cs1 O2H Cs3W 127.0(4) 1_565 4_676 ?
Cs4 O2H Cs3W 87.3(4) . 4_676 ?
Cs1Z O2H Cs3W 118.8(4) 1_565 4_676 ?
Cs3 O2H Cs3W 19.3(4) 4_676 4_676 ?
C1H O2H Cs3Z 83.2(4) . 4_676 ?
Cs1 O2H Cs3Z 113.44(18) 1_565 4_676 ?
Cs4 O2H Cs3Z 98.44(14) . 4_676 ?
Cs1Z O2H Cs3Z 105.5(2) 1_565 4_676 ?
Cs3 O2H Cs3Z 4.24(9) 4_676 4_676 ?
Cs3W O2H Cs3Z 15.3(4) 4_676 4_676 ?
O2H C1H O1H 128.4(5) . . ?
O2H C1H C3H 112.0(7) . . ?
O1H C1H C3H 119.4(7) . . ?
O2H C1H C2H 117.4(5) . . ?
O1H C1H C2H 114.1(5) . . ?
O2H C1H Cs3 73.0(4) . 4_676 ?
O1H C1H Cs3 68.6(3) . 4_676 ?
C2H C1H Cs3 141.4(5) . 4_676 ?
O2H C1H Cs3W 78.9(5) . 4_676 ?
O1H C1H Cs3W 54.5(5) . 4_676 ?
C2H C1H Cs3W 154.0(6) . 4_676 ?
Cs3 C1H Cs3W 19.2(4) 4_676 4_676 ?
O2H C1H Cs3Z 76.8(4) . 4_676 ?
O1H C1H Cs3Z 63.5(3) . 4_676 ?
C2H C1H Cs3Z 143.0(5) . 4_676 ?
Cs3 C1H Cs3Z 5.15(8) 4_676 4_676 ?
Cs3W C1H Cs3Z 15.0(4) 4_676 4_676 ?
O2H C1H Cs2Z 145.9(5) . 3_666 ?
O1H C1H Cs2Z 41.3(3) . 3_666 ?
C2H C1H Cs2Z 84.7(4) . 3_666 ?
Cs3 C1H Cs2Z 73.86(19) 4_676 3_666 ?
Cs3W C1H Cs2Z 72.4(4) 4_676 3_666 ?
Cs3Z C1H Cs2Z 70.7(2) 4_676 3_666 ?
O2H C1H Cs4 41.9(3) . . ?
O1H C1H Cs4 99.8(3) . . ?
C3H C1H Cs4 131.8(7) . . ?
C2H C1H Cs4 130.4(5) . . ?
Cs3 C1H Cs4 83.49(12) 4_676 . ?
Cs3W C1H Cs4 75.5(3) 4_676 . ?
Cs3Z C1H Cs4 83.98(14) 4_676 . ?
Cs2Z C1H Cs4 140.0(2) 3_666 . ?
O2H C1H Cs1 38.8(3) . 1_565 ?
O1H C1H Cs1 157.6(4) . 1_565 ?
C2H C1H Cs1 82.6(3) . 1_565 ?
Cs3 C1H Cs1 89.08(14) 4_676 1_565 ?
Cs3W C1H Cs1 104.0(4) 4_676 1_565 ?
Cs3Z C1H Cs1 94.18(15) 4_676 1_565 ?
Cs2Z C1H Cs1 133.2(2) 3_666 1_565 ?
Cs4 C1H Cs1 77.49(10) . 1_565 ?
F1H C2H F2H 108.2(7) . . ?
F1H C2H F3H 106.1(6) . . ?
F2H C2H F3H 105.4(7) . . ?
F1H C2H C1H 110.1(7) . . ?
F2H C2H C1H 113.6(6) . . ?
F3H C2H C1H 113.1(7) . . ?
C2H F1H Cs2Z 120.3(4) . 3_666 ?
C2H F1H Cs2 125.1(4) . 3_666 ?
Cs2Z F1H Cs2 13.27(19) 3_666 3_666 ?
C2H F2H Cs1 125.0(4) . 1_565 ?
C2H F2H Cs1Z 121.0(4) . 1_565 ?
Cs1 F2H Cs1Z 5.77(6) 1_565 1_565 ?
F4H C3H F5H 109.7(10) . . ?
F4H C3H F6H 106.4(9) . . ?
F5H C3H F6H 106.4(10) . . ?
F4H C3H C1H 107.8(9) . . ?
F5H C3H C1H 112.9(8) . . ?
F6H C3H C1H 113.5(9) . . ?
C1H C3H Cs1 81.5(5) . 1_565 ?
Cs1 F5H Cs1Z 7.44(8) 1_565 1_565 ?
Cs2Z F6H Cs2 13.7(2) 3_666 3_666 ?
C1I O1I Mn3 135.9(9) . . ?
C1I O1I Cs2 115.7(7) . . ?
Mn3 O1I Cs2 96.3(3) . . ?
C1I O2I Cs1Z 130.3(7) . 4_565 ?
C1I O2I Cs1 129.6(7) . 4_565 ?
Cs1Z O2I Cs1 7.94(8) 4_565 4_565 ?
C1I O2I Cs3 118.5(7) . . ?
Cs1Z O2I Cs3 111.0(2) 4_565 . ?
Cs1 O2I Cs3 111.8(2) 4_565 . ?
C1I O2I Cs3Z 115.5(7) . . ?
Cs1Z O2I Cs3Z 114.0(2) 4_565 . ?
Cs1 O2I Cs3Z 114.7(2) 4_565 . ?
Cs3 O2I Cs3Z 2.97(9) . . ?
O2I C1I O1I 132.5(10) . . ?
O2I C1I C2I 115.4(9) . . ?
O1I C1I C2I 111.3(9) . . ?
O2I C1I Cs1Z 35.3(6) . 4_565 ?
O1I C1I Cs1Z 149.1(9) . 4_565 ?
C2I C1I Cs1Z 84.9(6) . 4_565 ?
O2I C1I Cs3 45.1(6) . . ?
O1I C1I Cs3 93.8(7) . . ?
C2I C1I Cs3 150.9(7) . . ?
Cs1Z C1I Cs3 80.3(2) 4_565 . ?
F3I C2I F2I 107.1(10) . . ?
F3I C2I F1I 107.3(10) . . ?
F2I C2I F1I 108.9(11) . . ?
F3I C2I C1I 113.8(10) . . ?
F2I C2I C1I 113.7(10) . . ?
F1I C2I C1I 105.8(9) . . ?
F3I C2I Cs2 50.4(6) . . ?
F2I C2I Cs2 151.0(8) . . ?
F1I C2I Cs2 69.2(6) . . ?
C1I C2I Cs2 94.0(6) . . ?
C2I F1I Cs2 89.1(7) . . ?
C2I F1I Cs2Z 89.9(7) . . ?
Cs2 F1I Cs2Z 12.59(16) . . ?
C2I F2I Cs1 117.3(8) . 4_565 ?
C2I F2I Cs1Z 109.6(8) . 4_565 ?
Cs1 F2I Cs1Z 7.83(7) 4_565 4_565 ?
C2I F3I Cs2 111.7(7) . . ?
C2I F3I Cs2Z 120.9(8) . . ?
Cs2 F3I Cs2Z 14.75(19) . . ?
C3I O3I Mn3 134.8(16) . . ?
C3I O3I Cs3 79.6(9) . . ?
Mn3 O3I Cs3 91.1(5) . . ?
C3I O3I Cs3Z 78.1(9) . . ?
Mn3 O3I Cs3Z 88.7(5) . . ?
Cs3 O3I Cs3Z 5.14(6) . . ?
Cs2Z O4I Cs2 7.6(2) 2 2 ?
C3I O4I Cs3 103.9(9) . . ?
Cs2Z O4I Cs3 104.1(5) 2 . ?
Cs2 O4I Cs3 111.6(4) 2 . ?
C3I O4I Cs3Z 109.8(9) . . ?
Cs2Z O4I Cs3Z 101.2(5) 2 . ?
Cs2 O4I Cs3Z 108.6(4) 2 . ?
Cs3 O4I Cs3Z 7.08(7) . . ?
C3I O4I Cs3W 120.1(10) . . ?
Cs2Z O4I Cs3W 88.2(5) 2 . ?
Cs2 O4I Cs3W 95.7(5) 2 . ?
Cs3 O4I Cs3W 16.8(3) . . ?
Cs3Z O4I Cs3W 13.0(3) . . ?
O4I C3I O3I 128.9(12) . . ?
O4I C3I C4I 112.2(10) . . ?
O3I C3I C4I 112.7(11) . . ?
O4I C3I Cs3 56.4(8) . . ?
O3I C3I Cs3 80.5(9) . . ?
C4I C3I Cs3 166.8(9) . . ?
Cs2Z C3I Cs3 76.3(3) 2 . ?
O4I C3I Cs3Z 52.0(8) . . ?
O3I C3I Cs3Z 82.9(9) . . ?
C4I C3I Cs3Z 163.9(9) . . ?
Cs2Z C3I Cs3Z 73.4(3) 2 . ?
Cs3 C3I Cs3Z 5.54(6) . . ?
F6I C4I F5I 105.7(12) . . ?
F6I C4I F4I 106.7(11) . . ?
F5I C4I F4I 109.1(12) . . ?
F6I C4I C3I 116.5(11) . . ?
F5I C4I C3I 112.9(11) . . ?
F4I C4I C3I 105.6(10) . . ?
C4I F4I Cs2 103.2(9) . . ?
C4I F4I Cs2Z 114.5(9) . . ?
Cs2 F4I Cs2Z 12.63(17) . . ?
Cs2Z F5I Cs2 14.6(2) 2 2 ?
C4I F6I Cs2 105.8(10) . . ?
C5I O5I Cs2Z 88.2(14) . . ?
C5I O5I Cs2 78.7(14) . . ?
Cs2Z O5I Cs2 14.7(2) . . ?
O6I C5I O5I 125.9(13) . . ?
O6I C5I C6I 112.7(10) . . ?
O5I C5I C6I 114.7(11) . . ?
O6I C5I Cs2 129.4(19) . . ?
O5I C5I Cs2 78.6(15) . . ?
C6I C5I Cs2 86.2(9) . . ?
O6I C5I Cs2Z 144(2) . . ?
O5I C5I Cs2Z 68.8(14) . . ?
C6I C5I Cs2Z 81.2(9) . . ?
Cs2 C5I Cs2Z 14.6(2) . . ?
F9I C6I F8I 104.0(12) . . ?
F9I C6I F7I 106.6(11) . . ?
F8I C6I F7I 108.0(12) . . ?
F9I C6I C5I 119.6(11) . . ?
F8I C6I C5I 113.1(11) . . ?
F7I C6I C5I 105.0(10) . . ?
F9I C6I Cs2Z 59.2(10) . . ?
F8I C6I Cs2Z 94.4(12) . . ?
F7I C6I Cs2Z 156.3(12) . . ?
C5I C6I Cs2Z 71.7(9) . . ?
F9I C6I Cs2 70.9(10) . . ?
F8I C6I Cs2 84.5(11) . . ?
F7I C6I Cs2 167.4(12) . . ?
C5I C6I Cs2 67.3(9) . . ?
Cs2Z C6I Cs2 13.66(19) . . ?
Cs1 F7I Cs1Z 6.93(8) 4_565 4_565 ?
C6I F8I Cs2 74.0(11) . . ?
C6I F8I Cs2Z 64.8(10) . . ?
Cs2 F8I Cs2Z 12.76(18) . . ?
Cs2 F8I Cs1Z 166.0(7) . 4_565 ?
Cs2Z F8I Cs1Z 174.1(7) . 4_565 ?
C6I F9I Cs2Z 98.9(11) . . ?
C6I F9I Cs2 87.6(10) . . ?
Cs2Z F9I Cs2 13.7(2) . . ?
C7I O7I Mn3 152(4) . . ?
C7I O7I Cs3 69.4(17) . . ?
Mn3 O7I Cs3 87.9(16) . . ?
C7I O8I Cs3 101(2) . . ?
Cs3 O8I Cs2Z 85.3(6) . 2 ?
C7I O8I Cs3Z 103(2) . . ?
Cs3 O8I Cs3Z 5.39(9) . . ?
Cs2Z O8I Cs3Z 80.7(6) 2 . ?
O8I C7I O7I 128.7(14) . . ?
O8I C7I C8I 113.7(11) . . ?
O7I C7I C8I 112.7(11) . . ?
O8I C7I Cs3 59.1(19) . . ?
O7I C7I Cs3 91.6(19) . . ?
C8I C7I Cs3 146.3(16) . . ?
O8I C7I Cs3Z 58.7(18) . . ?
O7I C7I Cs3Z 88.9(18) . . ?
C8I C7I Cs3Z 150.6(16) . . ?
Cs3 C7I Cs3Z 4.40(7) . . ?
F12I C8I F11I 105.3(12) . . ?
F12I C8I F10I 107.5(12) . . ?
F11I C8I F10I 109.0(12) . . ?
F12I C8I C7I 116.5(12) . . ?
F11I C8I C7I 113.3(11) . . ?
F10I C8I C7I 105.0(11) . . ?
Cs1Z C8I Cs1 6.67(8) 4_565 4_565 ?
F12I C8I Cs2 33.6(14) . . ?
F11I C8I Cs2 138.3(15) . . ?
F10I C8I Cs2 86.7(15) . . ?
C7I C8I Cs2 98.5(12) . . ?
Cs1Z C8I Cs2 139.4(8) 4_565 . ?
Cs1 C8I Cs2 144.5(8) 4_565 . ?
Cs1Z F10I Cs1 7.16(12) 4_565 4_565 ?
Cs1 F11I Cs1Z 7.38(11) 4_565 4_565 ?
C8I F12I Cs2 132.7(18) . . ?
C8I F12I Cs2Z 142(2) . . ?
Cs2 F12I Cs2Z 15.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F6F Cs2 Cs2Z O4I -102.2(18) 3_666 . . 2_545 ?
O1F Cs2 Cs2Z O4I -145.5(18) 3_666 . . 2_545 ?
F5I Cs2 Cs2Z O4I -24.9(17) 2_545 . . 2_545 ?
F2D Cs2 Cs2Z O4I -40.9(18) . . . 2_545 ?
O1F Cs2 Cs2Z F9I -160.5(5) 3_666 . . . ?
O5I Cs2 Cs2Z F9I 55.3(5) . . . . ?
C5I Cs2 Cs2Z F9I 37.8(6) . . . . ?
F12I Cs2 Cs2Z O1H -168.6(10) . . . 3_666 ?
O4I Cs2 Cs2Z O1H 146(2) 2_545 . . 3_666 ?
F6F Cs2 Cs2Z O1H 43.7(10) 3_666 . . 3_666 ?
O1F Cs2 Cs2Z O1H 0.4(7) 3_666 . . 3_666 ?
F3I Cs2 Cs2Z O1H 170.2(8) . . . 3_666 ?
O5I Cs2 Cs2Z O1H -143.8(9) . . . 3_666 ?
C5I Cs2 Cs2Z O1H -161.3(8) . . . 3_666 ?
F5I Cs2 Cs2Z O1H 121.0(9) 2_545 . . 3_666 ?
F1F Cs2 Cs2Z O1H 46.7(9) 3_666 . . 3_666 ?
F9I Cs2 Cs2Z O1H 160.9(11) . . . 3_666 ?
F2D Cs2 Cs2Z O1H 105.0(7) . . . 3_666 ?
O1F Cs2 Cs2Z O5I 144.2(4) 3_666 . . . ?
C5I Cs2 Cs2Z O5I -17.5(4) . . . . ?
F9I Cs2 Cs2Z O5I -55.3(6) . . . . ?
O4I Cs2 Cs2Z F5I 24.9(17) 2_545 . . 2_545 ?
F6F Cs2 Cs2Z F5I -77.3(6) 3_666 . . 2_545 ?
O1F Cs2 Cs2Z F5I -120.6(4) 3_666 . . 2_545 ?
F2D Cs2 Cs2Z F5I -16.0(4) . . . 2_545 ?
O1F Cs2 Cs2Z F12I 168.9(7) 3_666 . . . ?
O1F Cs2 Cs2Z F1H -55.7(4) 3_666 . . 3_666 ?
F3I Cs2 Cs2Z F1H 114.2(4) . . . 3_666 ?
F1F Cs2 Cs2Z F1H -9.3(6) 3_666 . . 3_666 ?
F12I Cs2 Cs2Z O2A -115.0(8) . . . 3_666 ?
O4I Cs2 Cs2Z O2A -161(2) 2_545 . . 3_666 ?
F6F Cs2 Cs2Z O2A 97.2(5) 3_666 . . 3_666 ?
O1F Cs2 Cs2Z O2A 53.9(3) 3_666 . . 3_666 ?
F3I Cs2 Cs2Z O2A -136.2(3) . . . 3_666 ?
O5I Cs2 Cs2Z O2A -90.3(5) . . . 3_666 ?
C5I Cs2 Cs2Z O2A -107.8(4) . . . 3_666 ?
F5I Cs2 Cs2Z O2A 174.5(6) 2_545 . . 3_666 ?
F1F Cs2 Cs2Z O2A 100.3(3) 3_666 . . 3_666 ?
F9I Cs2 Cs2Z O2A -145.6(7) . . . 3_666 ?
F2D Cs2 Cs2Z O2A 158.6(3) . . . 3_666 ?
O4I Cs2 Cs2Z F6H 95.0(19) 2_545 . . 3_666 ?
F6F Cs2 Cs2Z F6H -7.2(8) 3_666 . . 3_666 ?
O1F Cs2 Cs2Z F6H -50.5(4) 3_666 . . 3_666 ?
F5I Cs2 Cs2Z F6H 70.1(6) 2_545 . . 3_666 ?
F2D Cs2 Cs2Z F6H 54.1(4) . . . 3_666 ?
O1F Cs2 Cs2Z F3I -169.9(2) 3_666 . . . ?
F1F Cs2 Cs2Z F3I -123.5(3) 3_666 . . . ?
F12I Cs2 Cs2Z O8I 103.4(19) . . . 2_545 ?
O1F Cs2 Cs2Z O8I -87.7(17) 3_666 . . 2_545 ?
F2E Cs3Z Cs3W Cs3 -161.7(12) . . . . ?
F5E Cs3Z Cs3W Cs3 -144.4(13) . . . . ?
O4I Cs3Z Cs3W Cs3 -87.9(14) . . . . ?
O1H Cs3Z Cs3W Cs3 -50.9(15) 4_575 . . . ?
F5G Cs3Z Cs3W Cs3 116.7(13) 2_655 . . . ?
O2E Cs3Z Cs3W Cs3 -153(3) . . . . ?
F2C Cs3Z Cs3W Cs3 58.4(10) . . . . ?
O2C Cs3Z Cs3W Cs3 78(3) . . . . ?
O8I Cs3Z Cs3W Cs3 -54.8(13) . . . . ?
F1G Cs3Z Cs3W Cs3 136.9(11) 2_655 . . . ?
O2I Cs3Z Cs3W Cs3 -21.4(9) . . . . ?
F2E Cs3Z Cs3W O1H -110.8(7) . . . 4_575 ?
F5E Cs3Z Cs3W O1H -93.5(7) . . . 4_575 ?
O4I Cs3Z Cs3W O1H -37.0(13) . . . 4_575 ?
F5G Cs3Z Cs3W O1H 167.6(5) 2_655 . . 4_575 ?
O2E Cs3Z Cs3W O1H -101.8(16) . . . 4_575 ?
F2C Cs3Z Cs3W O1H 109.3(7) . . . 4_575 ?
O2C Cs3Z Cs3W O1H 128(3) . . . 4_575 ?
O8I Cs3Z Cs3W O1H -3.9(15) . . . 4_575 ?
F1G Cs3Z Cs3W O1H -172.2(8) 2_655 . . 4_575 ?
O2I Cs3Z Cs3W O1H 29.5(16) . . . 4_575 ?
O1H Cs3Z Cs3W F2E 110.8(7) 4_575 . . . ?
O2E Cs3Z Cs3W F2E 9.0(16) . . . . ?
F2C Cs3Z Cs3W F2E -139.9(6) . . . . ?
O2C Cs3Z Cs3W F2E -121(3) . . . . ?
F1G Cs3Z Cs3W F2E -61.4(3) 2_655 . . . ?
O2I Cs3Z Cs3W F2E 140.3(11) . . . . ?
O4I Cs3Z Cs3W F5E 56.5(8) . . . . ?
O1H Cs3Z Cs3W F5E 93.5(7) 4_575 . . . ?
F5G Cs3Z Cs3W F5E -98.9(4) 2_655 . . . ?
O2E Cs3Z Cs3W F5E -8.3(15) . . . . ?
F2C Cs3Z Cs3W F5E -157.2(7) . . . . ?
O2C Cs3Z Cs3W F5E -138(3) . . . . ?
F2E Cs3Z Cs3W F1C 130.7(7) . . . 3_665 ?
F5E Cs3Z Cs3W F1C 148.0(6) . . . 3_665 ?
O4I Cs3Z Cs3W F1C -155.5(5) . . . 3_665 ?
O1H Cs3Z Cs3W F1C -118.5(11) 4_575 . . 3_665 ?
F5G Cs3Z Cs3W F1C 49.1(8) 2_655 . . 3_665 ?
O2E Cs3Z Cs3W F1C 139.7(12) . . . 3_665 ?
F2C Cs3Z Cs3W F1C -9.2(12) . . . 3_665 ?
O2C Cs3Z Cs3W F1C 10(4) . . . 3_665 ?
O8I Cs3Z Cs3W F1C -122.4(10) . . . 3_665 ?
F1G Cs3Z Cs3W F1C 69.4(6) 2_655 . . 3_665 ?
O2I Cs3Z Cs3W F1C -89.0(12) . . . 3_665 ?
F2E Cs3Z Cs3W F2B 74(2) . . . 4_575 ?
F5E Cs3Z Cs3W F2B 91(2) . . . 4_575 ?
O4I Cs3Z Cs3W F2B 147.9(19) . . . 4_575 ?
O1H Cs3Z Cs3W F2B -175(3) 4_575 . . 4_575 ?
F5G Cs3Z Cs3W F2B -7(3) 2_655 . . 4_575 ?
O2E Cs3Z Cs3W F2B 83(3) . . . 4_575 ?
F2C Cs3Z Cs3W F2B -66(3) . . . 4_575 ?
O2C Cs3Z Cs3W F2B -47(5) . . . 4_575 ?
O8I Cs3Z Cs3W F2B -179.0(19) . . . 4_575 ?
F1G Cs3Z Cs3W F2B 13(2) 2_655 . . 4_575 ?
O2I Cs3Z Cs3W F2B -145.6(17) . . . 4_575 ?
F2E Cs3Z Cs3W O2B -135(5) . . . 4_575 ?
F5E Cs3Z Cs3W O2B -118(4) . . . 4_575 ?
O4I Cs3Z Cs3W O2B -61(5) . . . 4_575 ?
O1H Cs3Z Cs3W O2B -24(4) 4_575 . . 4_575 ?
F5G Cs3Z Cs3W O2B 143(4) 2_655 . . 4_575 ?
O2E Cs3Z Cs3W O2B -126(4) . . . 4_575 ?
F2C Cs3Z Cs3W O2B 85(5) . . . 4_575 ?
O2C Cs3Z Cs3W O2B 104(5) . . . 4_575 ?
O8I Cs3Z Cs3W O2B -28(5) . . . 4_575 ?
F1G Cs3Z Cs3W O2B 163(5) 2_655 . . 4_575 ?
O2I Cs3Z Cs3W O2B 5(6) . . . 4_575 ?
F2E Cs3Z Cs3W O2H -148.5(4) . . . 4_575 ?
F5E Cs3Z Cs3W O2H -131.2(4) . . . 4_575 ?
O4I Cs3Z Cs3W O2H -74.7(8) . . . 4_575 ?
O1H Cs3Z Cs3W O2H -37.7(5) 4_575 . . 4_575 ?
F5G Cs3Z Cs3W O2H 129.9(3) 2_655 . . 4_575 ?
O2E Cs3Z Cs3W O2H -139.5(15) . . . 4_575 ?
F2C Cs3Z Cs3W O2H 71.6(7) . . . 4_575 ?
O2C Cs3Z Cs3W O2H 91(3) . . . 4_575 ?
O8I Cs3Z Cs3W O2H -41.6(12) . . . 4_575 ?
F1G Cs3Z Cs3W O2H 150.1(4) 2_655 . . 4_575 ?
O2I Cs3Z Cs3W O2H -8.3(13) . . . 4_575 ?
F2E Cs3Z Cs3W F1G 61.4(3) . . . 2_655 ?
O1H Cs3Z Cs3W F1G 172.2(8) 4_575 . . 2_655 ?
O2E Cs3Z Cs3W F1G 70.3(17) . . . 2_655 ?
F2C Cs3Z Cs3W F1G -78.5(6) . . . 2_655 ?
O2C Cs3Z Cs3W F1G -59(3) . . . 2_655 ?
O2I Cs3Z Cs3W F1G -158.4(10) . . . 2_655 ?
F2E Cs3Z Cs3W C1H -128.2(4) . . . 4_575 ?
F5E Cs3Z Cs3W C1H -110.9(4) . . . 4_575 ?
O4I Cs3Z Cs3W C1H -54.4(9) . . . 4_575 ?
O1H Cs3Z Cs3W C1H -17.4(4) 4_575 . . 4_575 ?
F5G Cs3Z Cs3W C1H 150.2(3) 2_655 . . 4_575 ?
O2E Cs3Z Cs3W C1H -119.2(15) . . . 4_575 ?
F2C Cs3Z Cs3W C1H 91.9(6) . . . 4_575 ?
O2C Cs3Z Cs3W C1H 111(3) . . . 4_575 ?
O8I Cs3Z Cs3W C1H -21.3(12) . . . 4_575 ?
F1G Cs3Z Cs3W C1H 170.4(5) 2_655 . . 4_575 ?
O2I Cs3Z Cs3W C1H 12.0(13) . . . 4_575 ?
F5E Cs3Z Cs3W F5G 98.9(4) . . . 2_655 ?
O4I Cs3Z Cs3W F5G 155.4(10) . . . 2_655 ?
O1H Cs3Z Cs3W F5G -167.6(5) 4_575 . . 2_655 ?
O2E Cs3Z Cs3W F5G 90.6(17) . . . 2_655 ?
F2C Cs3Z Cs3W F5G -58.3(5) . . . 2_655 ?
O2C Cs3Z Cs3W F5G -39(3) . . . 2_655 ?
O4I Cs3 Cs3W Cs3Z 77.0(15) . . . . ?
O2I Cs3 Cs3W Cs3Z 144.6(15) . . . . ?
O1H Cs3 Cs3W Cs3Z 130.4(15) 4_575 . . . ?
F2C Cs3 Cs3W Cs3Z -107.3(14) . . . . ?
O8I Cs3 Cs3W Cs3Z 108.9(17) . . . . ?
F5E Cs3 Cs3W Cs3Z 33.0(13) . . . . ?
O2H Cs3 Cs3W Cs3Z 165.9(14) 4_575 . . . ?
O2C Cs3 Cs3W Cs3Z -50(3) . . . . ?
F2E Cs3 Cs3W Cs3Z 17.4(12) . . . . ?
C1H Cs3 Cs3W Cs3Z 145.2(14) 4_575 . . . ?
F5G Cs3 Cs3W Cs3Z -57.2(13) 2_655 . . . ?
O4I Cs3 Cs3W O1H -53.4(8) . . . 4_575 ?
O2I Cs3 Cs3W O1H 14.1(19) . . . 4_575 ?
F2C Cs3 Cs3W O1H 122.2(5) . . . 4_575 ?
O8I Cs3 Cs3W O1H -21.6(13) . . . 4_575 ?
F5E Cs3 Cs3W O1H -97.4(5) . . . 4_575 ?
O2H Cs3 Cs3W O1H 35.4(4) 4_575 . . 4_575 ?
O2C Cs3 Cs3W O1H 179.6(13) . . . 4_575 ?
F2E Cs3 Cs3W O1H -113.0(6) . . . 4_575 ?
C1H Cs3 Cs3W O1H 14.7(3) 4_575 . . 4_575 ?
F5G Cs3 Cs3W O1H 172.4(4) 2_655 . . 4_575 ?
O2I Cs3 Cs3W F2E 127.2(13) . . . . ?
O1H Cs3 Cs3W F2E 113.0(6) 4_575 . . . ?
F2C Cs3 Cs3W F2E -124.7(5) . . . . ?
O2H Cs3 Cs3W F2E 148.5(4) 4_575 . . . ?
O2C Cs3 Cs3W F2E -67.4(19) . . . . ?
C1H Cs3 Cs3W F2E 127.8(5) 4_575 . . . ?
O4I Cs3 Cs3W F5E 44.0(7) . . . . ?
O1H Cs3 Cs3W F5E 97.4(5) 4_575 . . . ?
F2C Cs3 Cs3W F5E -140.4(5) . . . . ?
O2H Cs3 Cs3W F5E 132.9(4) 4_575 . . . ?
O2C Cs3 Cs3W F5E -83.0(17) . . . . ?
C1H Cs3 Cs3W F5E 112.2(4) 4_575 . . . ?
F5G Cs3 Cs3W F5E -90.2(4) 2_655 . . . ?
O4I Cs3 Cs3W F1C -168.1(4) . . . 3_665 ?
O2I Cs3 Cs3W F1C -100.6(15) . . . 3_665 ?
O1H Cs3 Cs3W F1C -114.7(7) 4_575 . . 3_665 ?
F2C Cs3 Cs3W F1C 7.5(9) . . . 3_665 ?
O8I Cs3 Cs3W F1C -136.3(10) . . . 3_665 ?
F5E Cs3 Cs3W F1C 147.9(7) . . . 3_665 ?
O2H Cs3 Cs3W F1C -79.3(4) 4_575 . . 3_665 ?
O2C Cs3 Cs3W F1C 64.9(19) . . . 3_665 ?
F2E Cs3 Cs3W F1C 132.3(7) . . . 3_665 ?
C1H Cs3 Cs3W F1C -100.0(4) 4_575 . . 3_665 ?
F5G Cs3 Cs3W F1C 57.7(4) 2_655 . . 3_665 ?
O4I Cs3 Cs3W F2B 162(2) . . . 4_575 ?
O2I Cs3 Cs3W F2B -131(2) . . . 4_575 ?
O1H Cs3 Cs3W F2B -145(3) 4_575 . . 4_575 ?
F2C Cs3 Cs3W F2B -22(3) . . . 4_575 ?
O8I Cs3 Cs3W F2B -166(2) . . . 4_575 ?
F5E Cs3 Cs3W F2B 118(3) . . . 4_575 ?
O2H Cs3 Cs3W F2B -109(2) 4_575 . . 4_575 ?
O2C Cs3 Cs3W F2B 35(4) . . . 4_575 ?
F2E Cs3 Cs3W F2B 102(3) . . . 4_575 ?
C1H Cs3 Cs3W F2B -130(3) 4_575 . . 4_575 ?
F5G Cs3 Cs3W F2B 28(2) 2_655 . . 4_575 ?
O4I Cs3 Cs3W O2B -88.8(19) . . . 4_575 ?
O2I Cs3 Cs3W O2B -21(3) . . . 4_575 ?
O1H Cs3 Cs3W O2B -35.4(16) 4_575 . . 4_575 ?
F2C Cs3 Cs3W O2B 87(2) . . . 4_575 ?
O8I Cs3 Cs3W O2B -57(2) . . . 4_575 ?
F5E Cs3 Cs3W O2B -133(2) . . . 4_575 ?
O2H Cs3 Cs3W O2B 0.1(19) 4_575 . . 4_575 ?
O2C Cs3 Cs3W O2B 144.2(11) . . . 4_575 ?
F2E Cs3 Cs3W O2B -148(2) . . . 4_575 ?
C1H Cs3 Cs3W O2B -20.6(18) 4_575 . . 4_575 ?
F5G Cs3 Cs3W O2B 137.0(19) 2_655 . . 4_575 ?
O4I Cs3 Cs3W O2H -88.9(5) . . . 4_575 ?
O2I Cs3 Cs3W O2H -21.3(15) . . . 4_575 ?
O1H Cs3 Cs3W O2H -35.4(4) 4_575 . . 4_575 ?
F2C Cs3 Cs3W O2H 86.8(5) . . . 4_575 ?
O8I Cs3 Cs3W O2H -57.0(11) . . . 4_575 ?
F5E Cs3 Cs3W O2H -132.9(4) . . . 4_575 ?
O2C Cs3 Cs3W O2H 144.1(17) . . . 4_575 ?
F2E Cs3 Cs3W O2H -148.5(4) . . . 4_575 ?
C1H Cs3 Cs3W O2H -20.69(15) 4_575 . . 4_575 ?
F5G Cs3 Cs3W O2H 136.92(19) 2_655 . . 4_575 ?
O2I Cs3 Cs3W F1G -172.9(12) . . . 2_655 ?
O1H Cs3 Cs3W F1G 173.0(8) 4_575 . . 2_655 ?
F2C Cs3 Cs3W F1G -64.8(8) . . . 2_655 ?
O2H Cs3 Cs3W F1G -151.6(4) 4_575 . . 2_655 ?
O2C Cs3 Cs3W F1G -7(2) . . . 2_655 ?
F2E Cs3 Cs3W F1G 59.9(5) . . . 2_655 ?
C1H Cs3 Cs3W F1G -172.3(5) 4_575 . . 2_655 ?
O4I Cs3 Cs3W C1H -68.2(6) . . . 4_575 ?
O2I Cs3 Cs3W C1H -0.6(16) . . . 4_575 ?
O1H Cs3 Cs3W C1H -14.7(3) 4_575 . . 4_575 ?
F2C Cs3 Cs3W C1H 107.5(5) . . . 4_575 ?
O8I Cs3 Cs3W C1H -36.3(12) . . . 4_575 ?
F5E Cs3 Cs3W C1H -112.2(4) . . . 4_575 ?
O2H Cs3 Cs3W C1H 20.69(15) 4_575 . . 4_575 ?
O2C Cs3 Cs3W C1H 164.8(16) . . . 4_575 ?
F2E Cs3 Cs3W C1H -127.8(5) . . . 4_575 ?
F5G Cs3 Cs3W C1H 157.6(2) 2_655 . . 4_575 ?
O4I Cs3 Cs3W F5G 134.2(5) . . . 2_655 ?
O1H Cs3 Cs3W F5G -172.4(4) 4_575 . . 2_655 ?
F2C Cs3 Cs3W F5G -50.1(6) . . . 2_655 ?
F5E Cs3 Cs3W F5G 90.2(4) . . . 2_655 ?
O2H Cs3 Cs3W F5G -136.92(19) 4_575 . . 2_655 ?
O2C Cs3 Cs3W F5G 7.2(17) . . . 2_655 ?
C1H Cs3 Cs3W F5G -157.6(2) 4_575 . . 2_655 ?
Mn2 O2A C1A O1A -3.8(10) . . . . ?
Cs2Z O2A C1A O1A 145.9(6) 3_666 . . . ?
Cs2 O2A C1A O1A 131.9(6) 3_666 . . . ?
Cs3W O2A C1A O1A -113.2(7) 4_676 . . . ?
Mn2 O2A C1A C2A 173.6(4) . . . . ?
Cs2Z O2A C1A C2A -36.7(8) 3_666 . . . ?
Cs2 O2A C1A C2A -50.8(6) 3_666 . . . ?
Cs3W O2A C1A C2A 64.2(7) 4_676 . . . ?
Mn1 O1A C1A O2A 10.4(10) . . . . ?
Cs1Z O1A C1A O2A -145.1(5) . . . . ?
Cs1 O1A C1A O2A -137.0(5) . . . . ?
Mn1 O1A C1A C2A -167.0(4) . . . . ?
Cs1Z O1A C1A C2A 37.6(7) . . . . ?
Cs1 O1A C1A C2A 45.7(7) . . . . ?
O2A C1A C2A F2A 33.2(8) . . . . ?
O1A C1A C2A F2A -149.1(6) . . . . ?
O2A C1A C2A F1A 154.5(6) . . . . ?
O1A C1A C2A F1A -27.8(9) . . . . ?
O2A C1A C2A F3A -86.0(7) . . . . ?
O1A C1A C2A F3A 91.7(7) . . . . ?
O2A C1A C2A Cs1Z 155.5(5) . . . . ?
O1A C1A C2A Cs1Z -26.7(5) . . . . ?
F2A C2A F1A Cs1Z 126.2(6) . . . . ?
F3A C2A F1A Cs1Z -119.3(7) . . . . ?
C1A C2A F1A Cs1Z 1.9(10) . . . . ?
F2A C2A F1A Cs1 120.9(6) . . . . ?
F3A C2A F1A Cs1 -124.6(6) . . . . ?
C1A C2A F1A Cs1 -3.4(9) . . . . ?
Cs1Z C2A F1A Cs1 -5.27(15) . . . . ?
F1A C2A F2A Cs2 -125.3(5) . . . 3_666 ?
F3A C2A F2A Cs2 120.0(6) . . . 3_666 ?
C1A C2A F2A Cs2 -1.0(8) . . . 3_666 ?
Cs1Z C2A F2A Cs2 -93.5(5) . . . 3_666 ?
F1A C2A F2A Cs2Z -142.6(5) . . . 3_666 ?
F3A C2A F2A Cs2Z 102.7(6) . . . 3_666 ?
C1A C2A F2A Cs2Z -18.3(8) . . . 3_666 ?
Cs1Z C2A F2A Cs2Z -110.8(5) . . . 3_666 ?
Mn2 O2B C1B O1B 15.9(10) . . . . ?
Cs3W O2B C1B O1B 138.0(7) 4_676 . . . ?
Cs4 O2B C1B O1B -122.0(6) . . . . ?
Mn2 O2B C1B C2B -163.5(4) . . . . ?
Cs3W O2B C1B C2B -41.4(7) 4_676 . . . ?
Cs4 O2B C1B C2B 58.6(6) . . . . ?
Mn1 O1B C1B O2B -28.0(10) . . . . ?
Cs4 O1B C1B O2B 143.5(5) 2_645 . . . ?
Mn1 O1B C1B C2B 151.4(5) . . . . ?
Cs4 O1B C1B C2B -37.1(7) 2_645 . . . ?
O2B C1B C2B F1B 179.6(6) . . . . ?
O1B C1B C2B F1B 0.1(8) . . . . ?
O2B C1B C2B F3B -59.1(7) . . . . ?
O1B C1B C2B F3B 121.4(6) . . . . ?
O2B C1B C2B F2B 58.0(7) . . . . ?
O1B C1B C2B F2B -121.5(6) . . . . ?
F3B C2B F1B Cs4 -91.5(5) . . . 2_645 ?
F2B C2B F1B Cs4 153.2(4) . . . 2_645 ?
C1B C2B F1B Cs4 30.9(7) . . . 2_645 ?
F1B C2B F2B Cs3W -168.7(5) . . . 4_676 ?
F3B C2B F2B Cs3W 74.8(7) . . . 4_676 ?
C1B C2B F2B Cs3W -44.7(7) . . . 4_676 ?
F1B C2B F3B Cs4 153.0(4) . . . . ?
F2B C2B F3B Cs4 -90.3(5) . . . . ?
C1B C2B F3B Cs4 29.0(6) . . . . ?
Mn3 O2C C1C O1C -20.4(10) . . . . ?
Cs3 O2C C1C O1C 140.6(5) . . . . ?
Cs3Z O2C C1C O1C 133.2(5) . . . . ?
Mn3 O2C C1C C2C 157.3(4) . . . . ?
Cs3 O2C C1C C2C -41.6(6) . . . . ?
Cs3Z O2C C1C C2C -49.1(6) . . . . ?
Mn1 O1C C1C O2C 13.2(10) . . . . ?
Cs4 O1C C1C O2C -137.1(5) 2_645 . . . ?
Mn1 O1C C1C C2C -164.5(4) . . . . ?
Cs4 O1C C1C C2C 45.2(6) 2_645 . . . ?
O2C C1C C2C F3C -88.5(6) . . . . ?
O1C C1C C2C F3C 89.5(6) . . . . ?
O2C C1C C2C F2C 30.3(7) . . . . ?
O1C C1C C2C F2C -151.7(5) . . . . ?
O2C C1C C2C F1C 151.8(5) . . . . ?
O1C C1C C2C F1C -30.1(7) . . . . ?
F3C C2C F1C Cs3W 37.3(11) . . . 3_665 ?
F2C C2C F1C Cs3W -78.4(10) . . . 3_665 ?
C1C C2C F1C Cs3W 157.7(8) . . . 3_665 ?
F3C C2C F1C Cs4 -115.2(4) . . . 2_645 ?
F2C C2C F1C Cs4 129.1(4) . . . 2_645 ?
C1C C2C F1C Cs4 5.2(6) . . . 2_645 ?
F3C C2C F1C Cs3 71.0(7) . . . 3_665 ?
F2C C2C F1C Cs3 -44.7(8) . . . 3_665 ?
C1C C2C F1C Cs3 -168.6(4) . . . 3_665 ?
F3C C2C F1C Cs3Z 61.9(7) . . . 3_665 ?
F2C C2C F1C Cs3Z -53.8(7) . . . 3_665 ?
C1C C2C F1C Cs3Z -177.7(4) . . . 3_665 ?
F3C C2C F2C Cs3 113.5(5) . . . . ?
F1C C2C F2C Cs3 -130.4(4) . . . . ?
C1C C2C F2C Cs3 -6.3(7) . . . . ?
F3C C2C F2C Cs3Z 120.7(4) . . . . ?
F1C C2C F2C Cs3Z -123.2(4) . . . . ?
C1C C2C F2C Cs3Z 0.9(7) . . . . ?
Mn1 O1D C1D O2D -22.9(10) . . . . ?
Cs1 O1D C1D O2D 136.0(6) . . . . ?
Cs1Z O1D C1D O2D 133.4(6) . . . . ?
Mn1 O1D C1D C2D 156.5(5) . . . . ?
Cs1 O1D C1D C2D -44.6(7) . . . . ?
Cs1Z O1D C1D C2D -47.1(8) . . . . ?
Mn1 O1D C1D C3D 156.3(7) . . . . ?
Cs1 O1D C1D C3D -44.8(8) . . . . ?
Cs1Z O1D C1D C3D -47.4(8) . . . . ?
Mn3 O2D C1D O1D 10.3(12) . . . . ?
Cs2 O2D C1D O1D -125.6(6) . . . . ?
Mn3 O2D C1D C2D -169.2(5) . . . . ?
Cs2 O2D C1D C2D 54.9(6) . . . . ?
Mn3 O2D C1D C3D -168.7(9) . . . . ?
Cs2 O2D C1D C3D 55.4(11) . . . . ?
O1D C1D C2D F1D 35.9(10) . . . . ?
O2D C1D C2D F1D -144.5(7) . . . . ?
O1D C1D C2D F3D -83.0(9) . . . . ?
O2D C1D C2D F3D 96.5(9) . . . . ?
O1D C1D C2D F2D 154.7(7) . . . . ?
O2D C1D C2D F2D -25.7(9) . . . . ?
F3D C2D F1D Cs1 109.0(6) . . . . ?
F2D C2D F1D Cs1 -136.0(5) . . . . ?
C1D C2D F1D Cs1 -11.6(10) . . . . ?
F3D C2D F1D Cs1Z 108.3(6) . . . . ?
F2D C2D F1D Cs1Z -136.7(5) . . . . ?
C1D C2D F1D Cs1Z -12.3(10) . . . . ?
F1D C2D F2D F5I -120.2(19) . . . 2_545 ?
F3D C2D F2D F5I -5(2) . . . 2_545 ?
C1D C2D F2D F5I 118.5(19) . . . 2_545 ?
F1D C2D F2D Cs2 102.1(6) . . . . ?
F3D C2D F2D Cs2 -142.9(5) . . . . ?
C1D C2D F2D Cs2 -19.2(10) . . . . ?
F1D C2D F2D Cs2Z 94.6(8) . . . . ?
F3D C2D F2D Cs2Z -150.4(6) . . . . ?
C1D C2D F2D Cs2Z -26.8(12) . . . . ?
O1D C1D C3D F4D -127.1(12) . . . . ?
O2D C1D C3D F4D 52.1(15) . . . . ?
O1D C1D C3D F6D -7.2(14) . . . . ?
O2D C1D C3D F6D 172.0(13) . . . . ?
O1D C1D C3D F5D 115.2(13) . . . . ?
O2D C1D C3D F5D -65.6(15) . . . . ?
O1D C1D C3D Cs1 30.2(5) . . . . ?
O2D C1D C3D Cs1 -150.6(7) . . . . ?
F4D C3D F6D Cs1 178.7(12) . . . . ?
F5D C3D F6D Cs1 -68.6(13) . . . . ?
C1D C3D F6D Cs1 57.8(14) . . . . ?
F4D C3D F6D Cs1Z 175.9(12) . . . . ?
F5D C3D F6D Cs1Z -71.4(13) . . . . ?
C1D C3D F6D Cs1Z 55.0(14) . . . . ?
Cs1 C3D F6D Cs1Z -2.80(9) . . . . ?
Mn2 O1E C1E O2E -12.0(10) . . . . ?
Cs4 O1E C1E O2E 141.0(6) . . . . ?
Mn2 O1E C1E C2E 168.2(5) . . . . ?
Cs4 O1E C1E C2E -38.8(6) . . . . ?
Mn2 O1E C1E C3E 163.8(5) . . . . ?
Cs4 O1E C1E C3E -43.1(7) . . . . ?
Mn3 O2E C1E O1E 2.0(11) . . . . ?
Cs3Z O2E C1E O1E -135.1(6) . . . . ?
Cs3 O2E C1E O1E -134.1(6) . . . . ?
Mn3 O2E C1E C2E -178.2(5) . . . . ?
Cs3Z O2E C1E C2E 44.7(6) . . . . ?
Cs3 O2E C1E C2E 45.7(7) . . . . ?
Mn3 O2E C1E C3E -174.1(6) . . . . ?
Cs3Z O2E C1E C3E 48.8(6) . . . . ?
Cs3 O2E C1E C3E 49.8(7) . . . . ?
O1E C1E C2E F3E -113.4(9) . . . . ?
O2E C1E C2E F3E 66.8(10) . . . . ?
O1E C1E C2E F1E 6.5(10) . . . . ?
O2E C1E C2E F1E -173.3(8) . . . . ?
O1E C1E C2E F2E 129.9(8) . . . . ?
O2E C1E C2E F2E -49.9(10) . . . . ?
O1E C1E C2E Cs3Z 145.6(5) . . . . ?
O2E C1E C2E Cs3Z -34.3(5) . . . . ?
F3E C2E F1E Cs4 158.2(7) . . . . ?
F2E C2E F1E Cs4 -88.5(9) . . . . ?
C1E C2E F1E Cs4 36.3(11) . . . . ?
Cs3Z C2E F1E Cs4 -66.6(10) . . . . ?
F3E C2E F2E Cs3Z -91.7(9) . . . . ?
F1E C2E F2E Cs3Z 154.2(7) . . . . ?
C1E C2E F2E Cs3Z 28.0(12) . . . . ?
F3E C2E F2E Cs3W -84.4(14) . . . . ?
F1E C2E F2E Cs3W 161.5(12) . . . . ?
C1E C2E F2E Cs3W 35.3(17) . . . . ?
Cs3Z C2E F2E Cs3W 7.3(8) . . . . ?
F3E C2E F2E Cs3 -90.0(8) . . . . ?
F1E C2E F2E Cs3 155.9(6) . . . . ?
C1E C2E F2E Cs3 29.7(11) . . . . ?
Cs3Z C2E F2E Cs3 1.67(16) . . . . ?
O1E C1E C3E F6E -78.5(11) . . . . ?
O2E C1E C3E F6E 98.1(10) . . . . ?
O1E C1E C3E F4E 40.2(11) . . . . ?
O2E C1E C3E F4E -143.2(9) . . . . ?
O1E C1E C3E F5E 164.7(9) . . . . ?
O2E C1E C3E F5E -18.7(11) . . . . ?
O1E C1E C3E Cs3Z 146.2(5) . . . . ?
O2E C1E C3E Cs3Z -37.2(5) . . . . ?
F6E C3E F4E Cs4 104.9(11) . . . . ?
F5E C3E F4E Cs4 -142.8(10) . . . . ?
C1E C3E F4E Cs4 -16.2(14) . . . . ?
Cs3Z C3E F4E Cs4 -104.1(9) . . . . ?
F6E C3E F5E Cs3Z -151.8(9) . . . . ?
F4E C3E F5E Cs3Z 95.0(11) . . . . ?
C1E C3E F5E Cs3Z -31.8(14) . . . . ?
F6E C3E F5E Cs3W -170.1(12) . . . . ?
F4E C3E F5E Cs3W 76.7(14) . . . . ?
C1E C3E F5E Cs3W -50.1(16) . . . . ?
Cs3Z C3E F5E Cs3W -18.3(7) . . . . ?
F6E C3E F5E Cs3 -145.6(9) . . . . ?
F4E C3E F5E Cs3 101.1(10) . . . . ?
C1E C3E F5E Cs3 -25.6(14) . . . . ?
Cs3Z C3E F5E Cs3 6.14(14) . . . . ?
F6E C3E F5E Cs2Z -28.5(12) . . . 2 ?
F4E C3E F5E Cs2Z -141.8(8) . . . 2 ?
C1E C3E F5E Cs2Z 91.5(10) . . . 2 ?
Cs3Z C3E F5E Cs2Z 123.3(13) . . . 2 ?
Mn2 O1F C1F O2F 19.3(12) . . . . ?
Cs2 O1F C1F O2F -137.1(6) 3_666 . . . ?
Cs2Z O1F C1F O2F -144.8(6) 3_666 . . . ?
Mn2 O1F C1F C2F -163.3(8) . . . . ?
Cs2 O1F C1F C2F 40.3(10) 3_666 . . . ?
Cs2Z O1F C1F C2F 32.6(11) 3_666 . . . ?
Mn2 O1F C1F C3F -160.6(12) . . . . ?
Cs2 O1F C1F C3F 43.0(13) 3_666 . . . ?
Cs2Z O1F C1F C3F 35.2(14) 3_666 . . . ?
Mn2 O1F C1F C4F -163.7(12) . . . . ?
Cs2 O1F C1F C4F 39.8(13) 3_666 . . . ?
Cs2Z O1F C1F C4F 32.1(14) 3_666 . . . ?
Mn3 O2F C1F O1F -19.7(12) . . . . ?
Cs2 O2F C1F O1F 131.7(6) . . . . ?
Mn3 O2F C1F C2F 162.9(8) . . . . ?
Cs2 O2F C1F C2F -45.7(10) . . . . ?
Mn3 O2F C1F C3F 160.3(12) . . . . ?
Cs2 O2F C1F C3F -48.4(13) . . . . ?
Mn3 O2F C1F C4F 163.2(12) . . . . ?
Cs2 O2F C1F C4F -45.4(13) . . . . ?
O1F C1F C2F F1F -3.8(17) . . . . ?
O2F C1F C2F F1F 174.1(11) . . . . ?
O1F C1F C2F F3F 116(2) . . . . ?
O2F C1F C2F F3F -66(2) . . . . ?
O1F C1F C2F F2F -128(2) . . . . ?
O2F C1F C2F F2F 50(2) . . . . ?
F3F C2F F1F Cs2 -152.3(9) . . . 3_666 ?
F2F C2F F1F Cs2 94.2(12) . . . 3_666 ?
C1F C2F F1F Cs2 -31.4(17) . . . 3_666 ?
F3F C2F F1F Cs2Z -139.1(10) . . . 3_666 ?
F2F C2F F1F Cs2Z 107.3(12) . . . 3_666 ?
C1F C2F F1F Cs2Z -18.3(17) . . . 3_666 ?
F3F C2F F1F Cs1 31.1(12) . . . 3_666 ?
F2F C2F F1F Cs1 -82.5(10) . . . 3_666 ?
C1F C2F F1F Cs1 151.9(11) . . . 3_666 ?
F1F C2F F2F Cs2 -159.7(7) . . . . ?
F3F C2F F2F Cs2 86.0(11) . . . . ?
C1F C2F F2F Cs2 -31(3) . . . . ?
F1F C2F F3F Cs1 -40.0(19) . . . 3_666 ?
F2F C2F F3F Cs1 75(2) . . . 3_666 ?
C1F C2F F3F Cs1 -165.8(14) . . . 3_666 ?
F1F C2F F3F Cs1Z -46(2) . . . 3_666 ?
F2F C2F F3F Cs1Z 69(2) . . . 3_666 ?
C1F C2F F3F Cs1Z -172.2(12) . . . 3_666 ?
O1F C1F C3F F4F -156.8(12) . . . . ?
O2F C1F C3F F4F 23.3(18) . . . . ?
O1F C1F C3F F6F -36(3) . . . . ?
O2F C1F C3F F6F 144(2) . . . . ?
O1F C1F C3F F5F 79.3(19) . . . . ?
O2F C1F C3F F5F -101(2) . . . . ?
F6F C3F F4F Cs2 -111.4(14) . . . . ?
F5F C3F F4F Cs2 136.4(12) . . . . ?
C1F C3F F4F Cs2 11(2) . . . . ?
F4F C3F F5F Cs1 49.5(18) . . . 3_666 ?
F6F C3F F5F Cs1 -64(2) . . . 3_666 ?
C1F C3F F5F Cs1 178.1(13) . . . 3_666 ?
F4F C3F F5F Cs1Z 41.5(18) . . . 3_666 ?
F6F C3F F5F Cs1Z -72(2) . . . 3_666 ?
C1F C3F F5F Cs1Z 170.1(13) . . . 3_666 ?
F4F C3F F6F Cs2 141.0(10) . . . 3_666 ?
F5F C3F F6F Cs2 -104.7(11) . . . 3_666 ?
C1F C3F F6F Cs2 14(3) . . . 3_666 ?
F4F C3F F6F Cs2Z 152.3(9) . . . 3_666 ?
F5F C3F F6F Cs2Z -93.4(11) . . . 3_666 ?
C1F C3F F6F Cs2Z 26(3) . . . 3_666 ?
O1F C1F C4F F7F 156.8(13) . . . . ?
O2F C1F C4F F7F -25.7(19) . . . . ?
O1F C1F C4F F9F 36(3) . . . . ?
O2F C1F C4F F9F -146(2) . . . . ?
O1F C1F C4F F8F -79(2) . . . . ?
O2F C1F C4F F8F 98(2) . . . . ?
F9F C4F F7F Cs1 -25.4(16) . . . 3_666 ?
F8F C4F F7F Cs1 85.9(12) . . . 3_666 ?
C1F C4F F7F Cs1 -149.0(11) . . . 3_666 ?
F9F C4F F7F Cs1Z -25.9(17) . . . 3_666 ?
F8F C4F F7F Cs1Z 85.3(13) . . . 3_666 ?
C1F C4F F7F Cs1Z -149.6(10) . . . 3_666 ?
F9F C4F F7F Cs2 -174.7(13) . . . . ?
F8F C4F F7F Cs2 -63.4(12) . . . . ?
C1F C4F F7F Cs2 61.7(14) . . . . ?
F7F C4F F8F Cs2 -171.5(11) . . . 3_666 ?
F9F C4F F8F Cs2 -60.0(15) . . . 3_666 ?
C1F C4F F8F Cs2 59(2) . . . 3_666 ?
F7F C4F F9F Cs1 28.3(19) . . . 3_666 ?
F8F C4F F9F Cs1 -85(2) . . . 3_666 ?
C1F C4F F9F Cs1 156.0(18) . . . 3_666 ?
F7F C4F F9F Cs1Z 25.0(17) . . . 3_666 ?
F8F C4F F9F Cs1Z -88.2(18) . . . 3_666 ?
C1F C4F F9F Cs1Z 152.8(19) . . . 3_666 ?
Cs1Z O2G C1G O1G -55.8(15) . . . . ?
Cs1 O2G C1G O1G -46.0(16) . . . . ?
Cs4 O2G C1G O1G 134.2(10) 1_545 . . . ?
Cs1Z O2G C1G C2G 104.5(9) . . . . ?
Cs1 O2G C1G C2G 114.3(8) . . . . ?
Cs4 O2G C1G C2G -65.5(12) 1_545 . . . ?
Cs1 O2G C1G Cs1Z 9.81(17) . . . . ?
Cs4 O2G C1G Cs1Z -170.1(12) 1_545 . . . ?
Cs1Z O2G C1G Cs1 -9.81(17) . . . . ?
Cs4 O2G C1G Cs1 -179.9(13) 1_545 . . . ?
Mn1 O1G C1G O2G 14(2) . . . . ?
Cs4 O1G C1G O2G -142.9(11) 2_645 . . . ?
Mn1 O1G C1G C2G -146.1(6) . . . . ?
Cs4 O1G C1G C2G 57.1(10) 2_645 . . . ?
Mn1 O1G C1G Cs1Z -20.9(11) . . . . ?
Cs4 O1G C1G Cs1Z -177.8(2) 2_645 . . . ?
Mn1 O1G C1G Cs1 -14.0(11) . . . . ?
Cs4 O1G C1G Cs1 -170.85(19) 2_645 . . . ?
O2G C1G C2G F2G 10.4(15) . . . . ?
O1G C1G C2G F2G 173.3(9) . . . . ?
Cs1Z C1G C2G F2G 58.0(10) . . . . ?
Cs1 C1G C2G F2G 55.1(11) . . . . ?
O2G C1G C2G F1G -114.9(12) . . . . ?
O1G C1G C2G F1G 48.0(12) . . . . ?
Cs1Z C1G C2G F1G -67.3(9) . . . . ?
Cs1 C1G C2G F1G -70.2(9) . . . . ?
O2G C1G C2G F3G 128.4(12) . . . . ?
O1G C1G C2G F3G -68.7(12) . . . . ?
Cs1Z C1G C2G F3G 176.0(7) . . . . ?
Cs1 C1G C2G F3G 173.2(7) . . . . ?
F2G C2G F1G Cs3Z 46.4(8) . . . 2_645 ?
F3G C2G F1G Cs3Z -64.2(7) . . . 2_645 ?
C1G C2G F1G Cs3Z 175.4(6) . . . 2_645 ?
F2G C2G F1G Cs3W 41.6(10) . . . 2_645 ?
F3G C2G F1G Cs3W -69.0(9) . . . 2_645 ?
C1G C2G F1G Cs3W 170.6(7) . . . 2_645 ?
F2G C2G F1G Cs3 43.2(8) . . . 2_645 ?
F3G C2G F1G Cs3 -67.3(7) . . . 2_645 ?
C1G C2G F1G Cs3 172.2(6) . . . 2_645 ?
F1G C2G F2G Cs3Z -41.2(7) . . . 2_645 ?
F3G C2G F2G Cs3Z 68.5(8) . . . 2_645 ?
C1G C2G F2G Cs3Z -170.4(7) . . . 2_645 ?
F1G C2G F2G Cs3 -42.2(8) . . . 2_645 ?
F3G C2G F2G Cs3 67.5(8) . . . 2_645 ?
C1G C2G F2G Cs3 -171.4(7) . . . 2_645 ?
F2G C2G F3G Cs4 164.8(7) . . . 2_645 ?
F1G C2G F3G Cs4 -82.7(7) . . . 2_645 ?
C1G C2G F3G Cs4 40.8(10) . . . 2_645 ?
Cs4 O3G C3G O1G 125.4(15) 1_545 . . . ?
Cs1 O3G C3G O1G -78.9(15) . . . . ?
Cs1Z O3G C3G O1G -86.1(14) . . . . ?
Cs4 O3G C3G C4G -24(3) 1_545 . . . ?
Cs1 O3G C3G C4G 132.1(8) . . . . ?
Cs1Z O3G C3G C4G 125.0(8) . . . . ?
Cs4 O3G C3G Cs1Z -149(2) 1_545 . . . ?
Cs1 O3G C3G Cs1Z 7.18(11) . . . . ?
Cs4 O3G C3G Cs1 -156(2) 1_545 . . . ?
Cs1Z O3G C3G Cs1 -7.18(11) . . . . ?
Mn1 O1G C3G O3G 58(2) . . . . ?
Cs4 O1G C3G O3G -113.0(14) 2_645 . . . ?
Mn1 O1G C3G C4G -152.8(6) . . . . ?
Cs4 O1G C3G C4G 36.2(11) 2_645 . . . ?
Mn1 O1G C3G Cs1Z -6.9(11) . . . . ?
Cs4 O1G C3G Cs1Z -177.9(2) 2_645 . . . ?
Mn1 O1G C3G Cs1 -0.1(11) . . . . ?
Cs4 O1G C3G Cs1 -171.1(2) 2_645 . . . ?
O3G C3G C4G F5G -59.2(16) . . . . ?
O1G C3G C4G F5G 147.1(12) . . . . ?
Cs1Z C3G C4G F5G 12.9(13) . . . . ?
Cs1 C3G C4G F5G 8.4(14) . . . . ?
O3G C3G C4G F4G 171.0(13) . . . . ?
O1G C3G C4G F4G 17.2(13) . . . . ?
Cs1Z C3G C4G F4G -117.0(9) . . . . ?
Cs1 C3G C4G F4G -121.5(9) . . . . ?
O3G C3G C4G F6G 60.1(16) . . . . ?
O1G C3G C4G F6G -93.7(11) . . . . ?
Cs1Z C3G C4G F6G 132.2(9) . . . . ?
Cs1 C3G C4G F6G 127.7(10) . . . . ?
F5G C4G F4G Cs4 174.3(7) . . . 2_645 ?
F6G C4G F4G Cs4 62.1(7) . . . 2_645 ?
C3G C4G F4G Cs4 -53.0(10) . . . 2_645 ?
F5G C4G F4G Cs3Z 21.9(9) . . . 2_645 ?
F6G C4G F4G Cs3Z -90.3(7) . . . 2_645 ?
C3G C4G F4G Cs3Z 154.6(8) . . . 2_645 ?
F4G C4G F5G Cs3Z -27.8(11) . . . 2_645 ?
F6G C4G F5G Cs3Z 79.8(11) . . . 2_645 ?
C3G C4G F5G Cs3Z -160.6(7) . . . 2_645 ?
F4G C4G F5G Cs3 -32.5(12) . . . 2_645 ?
F6G C4G F5G Cs3 75.1(11) . . . 2_645 ?
C3G C4G F5G Cs3 -165.3(6) . . . 2_645 ?
F4G C4G F5G Cs3W -11.2(12) . . . 2_645 ?
F6G C4G F5G Cs3W 96.4(11) . . . 2_645 ?
C3G C4G F5G Cs3W -144.0(8) . . . 2_645 ?
Cs1 O2H C1H O1H -153.8(5) 1_565 . . . ?
Cs4 O2H C1H O1H 56.2(9) . . . . ?
Cs1Z O2H C1H O1H -144.0(5) 1_565 . . . ?
Cs3 O2H C1H O1H -43.2(7) 4_676 . . . ?
Cs3W O2H C1H O1H -24.4(7) 4_676 . . . ?
Cs3Z O2H C1H O1H -39.5(7) 4_676 . . . ?
Cs1 O2H C1H C3H 21.3(9) 1_565 . . . ?
Cs4 O2H C1H C3H -128.7(7) . . . . ?
Cs1Z O2H C1H C3H 31.0(9) 1_565 . . . ?
Cs3 O2H C1H C3H 131.9(7) 4_676 . . . ?
Cs3W O2H C1H C3H 150.7(8) 4_676 . . . ?
Cs3Z O2H C1H C3H 135.5(7) 4_676 . . . ?
Cs1 O2H C1H C2H 29.0(9) 1_565 . . . ?
Cs4 O2H C1H C2H -121.0(6) . . . . ?
Cs1Z O2H C1H C2H 38.8(9) 1_565 . . . ?
Cs3 O2H C1H C2H 139.7(6) 4_676 . . . ?
Cs3W O2H C1H C2H 158.5(7) 4_676 . . . ?
Cs3Z O2H C1H C2H 143.3(6) 4_676 . . . ?
Cs1 O2H C1H Cs3 -110.6(4) 1_565 . . 4_676 ?
Cs4 O2H C1H Cs3 99.4(3) . . . 4_676 ?
Cs1Z O2H C1H Cs3 -100.9(5) 1_565 . . 4_676 ?
Cs3W O2H C1H Cs3 18.8(4) 4_676 . . 4_676 ?
Cs3Z O2H C1H Cs3 3.62(10) 4_676 . . 4_676 ?
Cs1 O2H C1H Cs3W -129.4(6) 1_565 . . 4_676 ?
Cs4 O2H C1H Cs3W 80.6(5) . . . 4_676 ?
Cs1Z O2H C1H Cs3W -119.7(6) 1_565 . . 4_676 ?
Cs3 O2H C1H Cs3W -18.8(4) 4_676 . . 4_676 ?
Cs3Z O2H C1H Cs3W -15.2(4) 4_676 . . 4_676 ?
Cs1 O2H C1H Cs3Z -114.3(4) 1_565 . . 4_676 ?
Cs4 O2H C1H Cs3Z 95.7(3) . . . 4_676 ?
Cs1Z O2H C1H Cs3Z -104.5(5) 1_565 . . 4_676 ?
Cs3 O2H C1H Cs3Z -3.62(10) 4_676 . . 4_676 ?
Cs3W O2H C1H Cs3Z 15.2(4) 4_676 . . 4_676 ?
Cs1 O2H C1H Cs2Z -96.4(7) 1_565 . . 3_666 ?
Cs4 O2H C1H Cs2Z 113.6(6) . . . 3_666 ?
Cs1Z O2H C1H Cs2Z -86.6(8) 1_565 . . 3_666 ?
Cs3 O2H C1H Cs2Z 14.3(7) 4_676 . . 3_666 ?
Cs3W O2H C1H Cs2Z 33.1(7) 4_676 . . 3_666 ?
Cs3Z O2H C1H Cs2Z 17.9(6) 4_676 . . 3_666 ?
Cs1 O2H C1H Cs4 150.0(7) 1_565 . . . ?
Cs1Z O2H C1H Cs4 159.8(8) 1_565 . . . ?
Cs3 O2H C1H Cs4 -99.4(3) 4_676 . . . ?
Cs3W O2H C1H Cs4 -80.6(5) 4_676 . . . ?
Cs3Z O2H C1H Cs4 -95.7(3) 4_676 . . . ?
Cs4 O2H C1H Cs1 -150.0(7) . . . 1_565 ?
Cs1Z O2H C1H Cs1 9.75(11) 1_565 . . 1_565 ?
Cs3 O2H C1H Cs1 110.6(4) 4_676 . . 1_565 ?
Cs3W O2H C1H Cs1 129.4(6) 4_676 . . 1_565 ?
Cs3Z O2H C1H Cs1 114.3(4) 4_676 . . 1_565 ?
Mn2 O1H C1H O2H -88.9(8) . . . . ?
Cs3W O1H C1H O2H 29.9(9) 4_676 . . . ?
Cs2Z O1H C1H O2H 134.3(6) 3_666 . . . ?
Cs3 O1H C1H O2H 44.7(7) 4_676 . . . ?
Cs3Z O1H C1H O2H 43.8(7) 4_676 . . . ?
Cs2 O1H C1H O2H 147.2(5) 3_666 . . . ?
Mn2 O1H C1H C3H 96.4(8) . . . . ?
Cs3W O1H C1H C3H -144.9(9) 4_676 . . . ?
Cs2Z O1H C1H C3H -40.5(9) 3_666 . . . ?
Cs3 O1H C1H C3H -130.1(8) 4_676 . . . ?
Cs3Z O1H C1H C3H -130.9(8) 4_676 . . . ?
Cs2 O1H C1H C3H -27.6(9) 3_666 . . . ?
Mn2 O1H C1H C2H 88.3(7) . . . . ?
Cs3W O1H C1H C2H -152.9(7) 4_676 . . . ?
Cs2Z O1H C1H C2H -48.5(8) 3_666 . . . ?
Cs3 O1H C1H C2H -138.1(6) 4_676 . . . ?
Cs3Z O1H C1H C2H -138.9(6) 4_676 . . . ?
Cs2 O1H C1H C2H -35.6(8) 3_666 . . . ?
Mn2 O1H C1H Cs3 -133.5(4) . . . 4_676 ?
Cs3W O1H C1H Cs3 -14.8(4) 4_676 . . 4_676 ?
Cs2Z O1H C1H Cs3 89.7(4) 3_666 . . 4_676 ?
Cs3Z O1H C1H Cs3 -0.81(11) 4_676 . . 4_676 ?
Cs2 O1H C1H Cs3 102.5(3) 3_666 . . 4_676 ?
Mn2 O1H C1H Cs3W -118.7(6) . . . 4_676 ?
Cs2Z O1H C1H Cs3W 104.5(6) 3_666 . . 4_676 ?
Cs3 O1H C1H Cs3W 14.8(4) 4_676 . . 4_676 ?
Cs3Z O1H C1H Cs3W 14.0(4) 4_676 . . 4_676 ?
Cs2 O1H C1H Cs3W 117.4(6) 3_666 . . 4_676 ?
Mn2 O1H C1H Cs3Z -132.7(4) . . . 4_676 ?
Cs3W O1H C1H Cs3Z -14.0(4) 4_676 . . 4_676 ?
Cs2Z O1H C1H Cs3Z 90.5(4) 3_666 . . 4_676 ?
Cs3 O1H C1H Cs3Z 0.81(11) 4_676 . . 4_676 ?
Cs2 O1H C1H Cs3Z 103.4(3) 3_666 . . 4_676 ?
Mn2 O1H C1H Cs2Z 136.8(6) . . . 3_666 ?
Cs3W O1H C1H Cs2Z -104.5(6) 4_676 . . 3_666 ?
Cs3 O1H C1H Cs2Z -89.7(4) 4_676 . . 3_666 ?
Cs3Z O1H C1H Cs2Z -90.5(4) 4_676 . . 3_666 ?
Cs2 O1H C1H Cs2Z 12.9(2) 3_666 . . 3_666 ?
Mn2 O1H C1H Cs4 -54.6(4) . . . . ?
Cs3W O1H C1H Cs4 64.2(5) 4_676 . . . ?
Cs2Z O1H C1H Cs4 168.6(3) 3_666 . . . ?
Cs3 O1H C1H Cs4 78.96(17) 4_676 . . . ?
Cs3Z O1H C1H Cs4 78.1(2) 4_676 . . . ?
Cs2 O1H C1H Cs4 -178.49(18) 3_666 . . . ?
Mn2 O1H C1H Cs1 -135.6(8) . . . 1_565 ?
Cs3W O1H C1H Cs1 -16.8(11) 4_676 . . 1_565 ?
Cs2Z O1H C1H Cs1 87.6(10) 3_666 . . 1_565 ?
Cs3 O1H C1H Cs1 -2.0(10) 4_676 . . 1_565 ?
Cs3Z O1H C1H Cs1 -2.8(10) 4_676 . . 1_565 ?
Cs2 O1H C1H Cs1 100.5(9) 3_666 . . 1_565 ?
O2H C1H C2H F1H -132.5(7) . . . . ?
O1H C1H C2H F1H 50.0(9) . . . . ?
Cs3 C1H C2H F1H -35.4(10) 4_676 . . . ?
Cs3W C1H C2H F1H -7.7(16) 4_676 . . . ?
Cs3Z C1H C2H F1H -27.4(10) 4_676 . . . ?
Cs2Z C1H C2H F1H 20.2(6) 3_666 . . . ?
Cs4 C1H C2H F1H 178.8(4) . . . . ?
Cs1 C1H C2H F1H -114.6(6) 1_565 . . . ?
O2H C1H C2H F2H -11.0(11) . . . . ?
O1H C1H C2H F2H 171.5(7) . . . . ?
Cs3 C1H C2H F2H 86.1(10) 4_676 . . . ?
Cs3W C1H C2H F2H 113.8(13) 4_676 . . . ?
Cs3Z C1H C2H F2H 94.1(10) 4_676 . . . ?
Cs2Z C1H C2H F2H 141.7(8) 3_666 . . . ?
Cs4 C1H C2H F2H -59.7(10) . . . . ?
Cs1 C1H C2H F2H 6.9(7) 1_565 . . . ?
O2H C1H C2H F3H 109.1(8) . . . . ?
O1H C1H C2H F3H -68.4(9) . . . . ?
Cs3 C1H C2H F3H -153.8(6) 4_676 . . . ?
Cs3W C1H C2H F3H -126.1(13) 4_676 . . . ?
Cs3Z C1H C2H F3H -145.8(6) 4_676 . . . ?
Cs2Z C1H C2H F3H -98.2(7) 3_666 . . . ?
Cs4 C1H C2H F3H 60.3(8) . . . . ?
Cs1 C1H C2H F3H 127.0(7) 1_565 . . . ?
F2H C2H F1H Cs2Z -153.6(5) . . . 3_666 ?
F3H C2H F1H Cs2Z 93.7(6) . . . 3_666 ?
C1H C2H F1H Cs2Z -29.0(8) . . . 3_666 ?
F2H C2H F1H Cs2 -168.3(4) . . . 3_666 ?
F3H C2H F1H Cs2 79.0(6) . . . 3_666 ?
C1H C2H F1H Cs2 -43.7(8) . . . 3_666 ?
F1H C2H F2H Cs1 112.0(5) . . . 1_565 ?
F3H C2H F2H Cs1 -134.9(5) . . . 1_565 ?
C1H C2H F2H Cs1 -10.6(11) . . . 1_565 ?
F1H C2H F2H Cs1Z 106.9(5) . . . 1_565 ?
F3H C2H F2H Cs1Z -140.0(5) . . . 1_565 ?
C1H C2H F2H Cs1Z -15.6(10) . . . 1_565 ?
O2H C1H C3H F4H 78.7(11) . . . . ?
O1H C1H C3H F4H -105.7(11) . . . . ?
Cs3 C1H C3H F4H 166.2(10) 4_676 . . . ?
Cs3W C1H C3H F4H -174.7(13) 4_676 . . . ?
Cs3Z C1H C3H F4H 172.8(10) 4_676 . . . ?
Cs2Z C1H C3H F4H -131.2(10) 3_666 . . . ?
Cs4 C1H C3H F4H 34.3(12) . . . . ?
Cs1 C1H C3H F4H 92.3(10) 1_565 . . . ?
O2H C1H C3H F5H -42.6(14) . . . . ?
O1H C1H C3H F5H 133.0(12) . . . . ?
Cs3 C1H C3H F5H 44.9(16) 4_676 . . . ?
Cs3W C1H C3H F5H 63.9(19) 4_676 . . . ?
Cs3Z C1H C3H F5H 51.5(16) 4_676 . . . ?
Cs2Z C1H C3H F5H 107.5(12) 3_666 . . . ?
Cs4 C1H C3H F5H -87.0(13) . . . . ?
Cs1 C1H C3H F5H -29.0(11) 1_565 . . . ?
O2H C1H C3H F6H -163.8(11) . . . . ?
O1H C1H C3H F6H 11.8(14) . . . . ?
Cs3 C1H C3H F6H -76.3(13) 4_676 . . . ?
Cs3W C1H C3H F6H -57.2(18) 4_676 . . . ?
Cs3Z C1H C3H F6H -69.7(13) 4_676 . . . ?
Cs2Z C1H C3H F6H -13.6(11) 3_666 . . . ?
Cs4 C1H C3H F6H 151.9(10) . . . . ?
Cs1 C1H C3H F6H -150.2(12) 1_565 . . . ?
O2H C1H C3H Cs1 -13.6(6) . . . 1_565 ?
O1H C1H C3H Cs1 162.0(5) . . . 1_565 ?
Cs3 C1H C3H Cs1 73.9(7) 4_676 . . 1_565 ?
Cs3W C1H C3H Cs1 93.0(13) 4_676 . . 1_565 ?
Cs3Z C1H C3H Cs1 80.5(7) 4_676 . . 1_565 ?
Cs2Z C1H C3H Cs1 136.6(3) 3_666 . . 1_565 ?
Cs4 C1H C3H Cs1 -58.0(6) . . . 1_565 ?
F4H C3H F5H Cs1 -74.8(13) . . . 1_565 ?
F6H C3H F5H Cs1 170.5(11) . . . 1_565 ?
C1H C3H F5H Cs1 45.4(15) . . . 1_565 ?
F4H C3H F5H Cs1Z -83.2(13) . . . 1_565 ?
F6H C3H F5H Cs1Z 162.1(12) . . . 1_565 ?
C1H C3H F5H Cs1Z 37.0(16) . . . 1_565 ?
Cs1 C3H F5H Cs1Z -8.40(14) 1_565 . . 1_565 ?
F4H C3H F6H Cs2Z 136.9(11) . . . 3_666 ?
F5H C3H F6H Cs2Z -106.2(12) . . . 3_666 ?
C1H C3H F6H Cs2Z 18.5(15) . . . 3_666 ?
Cs1 C3H F6H Cs2Z -94.2(15) 1_565 . . 3_666 ?
F4H C3H F6H Cs2 128.5(14) . . . 3_666 ?
F5H C3H F6H Cs2 -114.6(14) . . . 3_666 ?
C1H C3H F6H Cs2 10.1(18) . . . 3_666 ?
Cs1 C3H F6H Cs2 -102.6(15) 1_565 . . 3_666 ?
Cs1Z O2I C1I O1I 136.1(13) 4_565 . . . ?
Cs1 O2I C1I O1I 146.5(13) 4_565 . . . ?
Cs3 O2I C1I O1I -38(2) . . . . ?
Cs3Z O2I C1I O1I -39(2) . . . . ?
Cs1Z O2I C1I C2I -32.5(16) 4_565 . . . ?
Cs1 O2I C1I C2I -22.2(16) 4_565 . . . ?
Cs3 O2I C1I C2I 153.1(8) . . . . ?
Cs3Z O2I C1I C2I 152.8(8) . . . . ?
Cs1 O2I C1I Cs1Z 10.32(16) 4_565 . . 4_565 ?
Cs3 O2I C1I Cs1Z -174.3(13) . . . 4_565 ?
Cs3Z O2I C1I Cs1Z -174.7(13) . . . 4_565 ?
Cs1Z O2I C1I Cs3 174.3(13) 4_565 . . . ?
Cs1 O2I C1I Cs3 -175.3(13) 4_565 . . . ?
Cs3Z O2I C1I Cs3 -0.34(13) . . . . ?
Mn3 O1I C1I O2I -19(3) . . . . ?
Cs2 O1I C1I O2I -151.2(13) . . . . ?
Mn3 O1I C1I C2I 150.0(10) . . . . ?
Cs2 O1I C1I C2I 17.8(13) . . . . ?
Mn3 O1I C1I Cs1Z 32(2) . . . 4_565 ?
Cs2 O1I C1I Cs1Z -99.9(14) . . . 4_565 ?
Mn3 O1I C1I Cs3 -45.1(13) . . . . ?
Cs2 O1I C1I Cs3 -177.3(5) . . . . ?
O2I C1I C2I F3I 108.2(14) . . . . ?
O1I C1I C2I F3I -62.9(14) . . . . ?
Cs1Z C1I C2I F3I 90.0(10) 4_565 . . . ?
Cs3 C1I C2I F3I 149.4(12) . . . . ?
O2I C1I C2I F2I -14.8(17) . . . . ?
O1I C1I C2I F2I 174.1(13) . . . . ?
Cs1Z C1I C2I F2I -33.0(11) 4_565 . . . ?
Cs3 C1I C2I F2I 26(2) . . . . ?
O2I C1I C2I F1I -134.3(12) . . . . ?
O1I C1I C2I F1I 54.7(14) . . . . ?
Cs1Z C1I C2I F1I -152.4(8) 4_565 . . . ?
Cs3 C1I C2I F1I -93.0(15) . . . . ?
O2I C1I C2I Cs2 156.3(10) . . . . ?
O1I C1I C2I Cs2 -14.8(11) . . . . ?
Cs1Z C1I C2I Cs2 138.1(4) 4_565 . . . ?
Cs3 C1I C2I Cs2 -162.5(13) . . . . ?
F3I C2I F1I Cs2 33.5(8) . . . . ?
F2I C2I F1I Cs2 149.2(8) . . . . ?
C1I C2I F1I Cs2 -88.3(8) . . . . ?
F3I C2I F1I Cs2Z 21.0(8) . . . . ?
F2I C2I F1I Cs2Z 136.6(8) . . . . ?
C1I C2I F1I Cs2Z -100.8(8) . . . . ?
Cs2 C2I F1I Cs2Z -12.56(16) . . . . ?
F3I C2I F2I Cs1 -87.2(10) . . . 4_565 ?
F1I C2I F2I Cs1 157.0(7) . . . 4_565 ?
C1I C2I F2I Cs1 39.4(13) . . . 4_565 ?
Cs2 C2I F2I Cs1 -122.1(16) . . . 4_565 ?
F3I C2I F2I Cs1Z -85.6(10) . . . 4_565 ?
F1I C2I F2I Cs1Z 158.6(7) . . . 4_565 ?
C1I C2I F2I Cs1Z 40.9(12) . . . 4_565 ?
Cs2 C2I F2I Cs1Z -120.5(17) . . . 4_565 ?
F2I C2I F3I Cs2 -158.9(8) . . . . ?
F1I C2I F3I Cs2 -42.1(10) . . . . ?
C1I C2I F3I Cs2 74.6(10) . . . . ?
F2I C2I F3I Cs2Z -146.1(8) . . . . ?
F1I C2I F3I Cs2Z -29.2(11) . . . . ?
C1I C2I F3I Cs2Z 87.4(11) . . . . ?
Cs2 C2I F3I Cs2Z 12.8(3) . . . . ?
Cs2Z O4I C3I O3I 166.2(18) 2 . . . ?
Cs2 O4I C3I O3I 174.8(17) 2 . . . ?
Cs3 O4I C3I O3I 38(2) . . . . ?
Cs3Z O4I C3I O3I 33(2) . . . . ?
Cs3W O4I C3I O3I 42(3) . . . . ?
Cs2Z O4I C3I C4I -44(2) 2 . . . ?
Cs2 O4I C3I C4I -35(2) 2 . . . ?
Cs3 O4I C3I C4I -172.4(10) . . . . ?
Cs3Z O4I C3I C4I -176.5(10) . . . . ?
Cs3W O4I C3I C4I -167.8(10) . . . . ?
Cs2 O4I C3I Cs2Z 8.7(4) 2 . . 2 ?
Cs3 O4I C3I Cs2Z -129(2) . . . 2 ?
Cs3Z O4I C3I Cs2Z -133(2) . . . 2 ?
Cs3W O4I C3I Cs2Z -124(2) . . . 2 ?
Cs2Z O4I C3I Cs3 129(2) 2 . . . ?
Cs2 O4I C3I Cs3 137.2(18) 2 . . . ?
Cs3Z O4I C3I Cs3 -4.11(17) . . . . ?
Cs3W O4I C3I Cs3 4.6(5) . . . . ?
Cs2Z O4I C3I Cs3Z 133(2) 2 . . . ?
Cs2 O4I C3I Cs3Z 141(2) 2 . . . ?
Cs3 O4I C3I Cs3Z 4.11(17) . . . . ?
Cs3W O4I C3I Cs3Z 8.7(4) . . . . ?
Mn3 O3I C3I O4I 50(3) . . . . ?
Cs3 O3I C3I O4I -31(2) . . . . ?
Cs3Z O3I C3I O4I -26.0(19) . . . . ?
Mn3 O3I C3I C4I -99.8(16) . . . . ?
Cs3 O3I C3I C4I 179.1(12) . . . . ?
Cs3Z O3I C3I C4I -175.9(12) . . . . ?
Mn3 O3I C3I Cs2Z 66(4) . . . 2 ?
Cs3 O3I C3I Cs2Z -15(3) . . . 2 ?
Cs3Z O3I C3I Cs2Z -10(3) . . . 2 ?
Mn3 O3I C3I Cs3 81.1(15) . . . . ?
Cs3Z O3I C3I Cs3 5.04(8) . . . . ?
Mn3 O3I C3I Cs3Z 76.0(15) . . . . ?
Cs3 O3I C3I Cs3Z -5.04(8) . . . . ?
O4I C3I C4I F6I -93.7(19) . . . . ?
O3I C3I C4I F6I 61(2) . . . . ?
Cs2Z C3I C4I F6I -113.0(13) 2 . . . ?
Cs3 C3I C4I F6I -122(4) . . . . ?
Cs3Z C3I C4I F6I -104(4) . . . . ?
O4I C3I C4I F5I 29.0(19) . . . . ?
O3I C3I C4I F5I -176.0(18) . . . . ?
Cs2Z C3I C4I F5I 9.6(13) 2 . . . ?
Cs3 C3I C4I F5I 0(5) . . . . ?
Cs3Z C3I C4I F5I 19(4) . . . . ?
O4I C3I C4I F4I 148.1(16) . . . . ?
O3I C3I C4I F4I -56.8(18) . . . . ?
Cs2Z C3I C4I F4I 128.7(10) 2 . . . ?
Cs3 C3I C4I F4I 119(4) . . . . ?
Cs3Z C3I C4I F4I 138(3) . . . . ?
O4I C3I C4I Cs2Z 19.4(12) . . . 2 ?
O3I C3I C4I Cs2Z 174.4(17) . . . 2 ?
Cs3 C3I C4I Cs2Z -9(4) . . . 2 ?
Cs3Z C3I C4I Cs2Z 9(3) . . . 2 ?
F6I C4I F4I Cs2 -28.0(11) . . . . ?
F5I C4I F4I Cs2 -141.7(10) . . . . ?
C3I C4I F4I Cs2 96.6(10) . . . . ?
Cs2Z C4I F4I Cs2 166.3(7) 2 . . . ?
F6I C4I F4I Cs2Z -22.0(13) . . . . ?
F5I C4I F4I Cs2Z -135.7(10) . . . . ?
C3I C4I F4I Cs2Z 102.6(11) . . . . ?
Cs2Z C4I F4I Cs2Z 172.3(6) 2 . . . ?
F6I C4I F5I F2D -120(2) . . . 2 ?
F4I C4I F5I F2D -6(2) . . . 2 ?
C3I C4I F5I F2D 111(2) . . . 2 ?
Cs2Z C4I F5I F2D 123(2) 2 . . 2 ?
F6I C4I F5I Cs2Z 117.0(12) . . . 2 ?
F4I C4I F5I Cs2Z -128.6(11) . . . 2 ?
C3I C4I F5I Cs2Z -11.5(15) . . . 2 ?
F6I C4I F5I Cs2 113.5(13) . . . 2 ?
F4I C4I F5I Cs2 -132.1(11) . . . 2 ?
C3I C4I F5I Cs2 -15.0(18) . . . 2 ?
Cs2Z C4I F5I Cs2 -3.5(4) 2 . . 2 ?
F5I C4I F6I Cs2 144.1(10) . . . . ?
F4I C4I F6I Cs2 28.1(12) . . . . ?
C3I C4I F6I Cs2 -89.6(11) . . . . ?
Cs2Z C4I F6I Cs2 -164.4(6) 2 . . . ?
Cs2Z O5I C5I O6I -142(2) . . . . ?
Cs2 O5I C5I O6I -131(2) . . . . ?
Cs2Z O5I C5I C6I 69.0(15) . . . . ?
Cs2 O5I C5I C6I 80.3(14) . . . . ?
Cs2Z O5I C5I Cs2 -11.3(3) . . . . ?
Cs2 O5I C5I Cs2Z 11.3(3) . . . . ?
O6I C5I C6I F9I -179(2) . . . . ?
O5I C5I C6I F9I -26(2) . . . . ?
Cs2 C5I C6I F9I 49.9(14) . . . . ?
Cs2Z C5I C6I F9I 36.0(14) . . . . ?
O6I C5I C6I F8I 58(2) . . . . ?
O5I C5I C6I F8I -149(2) . . . . ?
Cs2 C5I C6I F8I -73.1(14) . . . . ?
Cs2Z C5I C6I F8I -86.9(14) . . . . ?
O6I C5I C6I F7I -59(2) . . . . ?
O5I C5I C6I F7I 94(2) . . . . ?
Cs2 C5I C6I F7I 169.4(12) . . . . ?
Cs2Z C5I C6I F7I 155.5(13) . . . . ?
O6I C5I C6I Cs2Z 145(2) . . . . ?
O5I C5I C6I Cs2Z -61.7(18) . . . . ?
Cs2 C5I C6I Cs2Z 13.8(2) . . . . ?
O6I C5I C6I Cs2 131(2) . . . . ?
O5I C5I C6I Cs2 -75.6(18) . . . . ?
Cs2Z C5I C6I Cs2 -13.8(2) . . . . ?
F9I C6I F7I Cs1 -125.3(12) . . . 4_565 ?
F8I C6I F7I Cs1 -14.0(15) . . . 4_565 ?
C5I C6I F7I Cs1 106.9(12) . . . 4_565 ?
Cs2Z C6I F7I Cs1 -175(2) . . . 4_565 ?
Cs2 C6I F7I Cs1 158(5) . . . 4_565 ?
F9I C6I F7I Cs1Z -122.8(11) . . . 4_565 ?
F8I C6I F7I Cs1Z -11.6(14) . . . 4_565 ?
C5I C6I F7I Cs1Z 109.3(12) . . . 4_565 ?
Cs2Z C6I F7I Cs1Z -172(2) . . . 4_565 ?
Cs2 C6I F7I Cs1Z 160(5) . . . 4_565 ?
F9I C6I F8I Cs2 -68.7(11) . . . . ?
F7I C6I F8I Cs2 178.2(13) . . . . ?
C5I C6I F8I Cs2 62.5(11) . . . . ?
Cs2Z C6I F8I Cs2 -9.4(2) . . . . ?
F9I C6I F8I Cs2Z -59.3(11) . . . . ?
F7I C6I F8I Cs2Z -172.3(14) . . . . ?
C5I C6I F8I Cs2Z 71.9(11) . . . . ?
Cs2 C6I F8I Cs2Z 9.4(2) . . . . ?
F9I C6I F8I Cs1Z 125.1(12) . . . 4_565 ?
F7I C6I F8I Cs1Z 12.1(14) . . . 4_565 ?
C5I C6I F8I Cs1Z -103.6(12) . . . 4_565 ?
Cs2Z C6I F8I Cs1Z -175.6(8) . . . 4_565 ?
Cs2 C6I F8I Cs1Z -166.1(9) . . . 4_565 ?
F8I C6I F9I Cs2Z 86.7(13) . . . . ?
F7I C6I F9I Cs2Z -159.2(13) . . . . ?
C5I C6I F9I Cs2Z -40.6(15) . . . . ?
Cs2 C6I F9I Cs2Z 7.7(3) . . . . ?
F8I C6I F9I Cs2 79.0(12) . . . . ?
F7I C6I F9I Cs2 -167.0(13) . . . . ?
C5I C6I F9I Cs2 -48.3(13) . . . . ?
Cs2Z C6I F9I Cs2 -7.7(3) . . . . ?
Cs3 O8I C7I O7I 64(4) . . . . ?
Cs2Z O8I C7I O7I -33(5) 2 . . . ?
Cs3Z O8I C7I O7I 59(4) . . . . ?
Cs3 O8I C7I C8I -142.8(18) . . . . ?
Cs2Z O8I C7I C8I 120(3) 2 . . . ?
Cs3Z O8I C7I C8I -147.9(18) . . . . ?
Cs2Z O8I C7I Cs3 -97(3) 2 . . . ?
Cs3Z O8I C7I Cs3 -5.12(14) . . . . ?
Cs3 O8I C7I Cs3Z 5.12(14) . . . . ?
Cs2Z O8I C7I Cs3Z -92(3) 2 . . . ?
Mn3 O7I C7I O8I -89(7) . . . . ?
Cs3 O7I C7I O8I -51(3) . . . . ?
Mn3 O7I C7I C8I 118(5) . . . . ?
Cs3 O7I C7I C8I 156(2) . . . . ?
Mn3 O7I C7I Cs3 -38(5) . . . . ?
Mn3 O7I C7I Cs3Z -42(5) . . . . ?
Cs3 O7I C7I Cs3Z -3.49(15) . . . . ?
O8I C7I C8I F12I -111(3) . . . . ?
O7I C7I C8I F12I 46(4) . . . . ?
Cs3 C7I C8I F12I 179(3) . . . . ?
Cs3Z C7I C8I F12I -179(3) . . . . ?
O8I C7I C8I F11I 11(4) . . . . ?
O7I C7I C8I F11I 169(4) . . . . ?
Cs3 C7I C8I F11I -58(3) . . . . ?
Cs3Z C7I C8I F11I -57(3) . . . . ?
O8I C7I C8I F10I 130(3) . . . . ?
O7I C7I C8I F10I -72(4) . . . . ?
Cs3 C7I C8I F10I 61(3) . . . . ?
Cs3Z C7I C8I F10I 62(3) . . . . ?
O8I C7I C8I Cs1Z 79(3) . . . 4_565 ?
O7I C7I C8I Cs1Z -124(3) . . . 4_565 ?
Cs3 C7I C8I Cs1Z 9(2) . . . 4_565 ?
Cs3Z C7I C8I Cs1Z 11(3) . . . 4_565 ?
O8I C7I C8I Cs1 72(3) . . . 4_565 ?
O7I C7I C8I Cs1 -130(3) . . . 4_565 ?
Cs3 C7I C8I Cs1 3(2) . . . 4_565 ?
Cs3Z C7I C8I Cs1 5(3) . . . 4_565 ?
O8I C7I C8I Cs2 -141(3) . . . . ?
O7I C7I C8I Cs2 16(3) . . . . ?
Cs3 C7I C8I Cs2 150(2) . . . . ?
Cs3Z C7I C8I Cs2 151(2) . . . . ?
F12I C8I F10I Cs1Z 156.1(16) . . . 4_565 ?
F11I C8I F10I Cs1Z 42.5(17) . . . 4_565 ?
C7I C8I F10I Cs1Z -79.2(16) . . . 4_565 ?
Cs1 C8I F10I Cs1Z 5.29(19) 4_565 . . 4_565 ?
Cs2 C8I F10I Cs1Z -177.1(11) . . . 4_565 ?
F12I C8I F10I Cs1 150.8(15) . . . 4_565 ?
F11I C8I F10I Cs1 37.2(16) . . . 4_565 ?
C7I C8I F10I Cs1 -84.5(15) . . . 4_565 ?
Cs1Z C8I F10I Cs1 -5.29(19) 4_565 . . 4_565 ?
Cs2 C8I F10I Cs1 177.6(10) . . . 4_565 ?
F12I C8I F11I Cs1 -150.4(16) . . . 4_565 ?
F10I C8I F11I Cs1 -35.3(16) . . . 4_565 ?
C7I C8I F11I Cs1 81.2(17) . . . 4_565 ?
Cs1Z C8I F11I Cs1 -0.12(17) 4_565 . . 4_565 ?
Cs2 C8I F11I Cs1 -142.4(17) . . . 4_565 ?
F12I C8I F11I Cs1Z -150.3(16) . . . 4_565 ?
F10I C8I F11I Cs1Z -35.2(16) . . . 4_565 ?
C7I C8I F11I Cs1Z 81.3(16) . . . 4_565 ?
Cs1 C8I F11I Cs1Z 0.12(17) 4_565 . . 4_565 ?
Cs2 C8I F11I Cs1Z -142.3(18) . . . 4_565 ?
F11I C8I F12I Cs2 170(2) . . . . ?
F10I C8I F12I Cs2 54(3) . . . . ?
C7I C8I F12I Cs2 -63(3) . . . . ?
Cs1Z C8I F12I Cs2 96(3) 4_565 . . . ?
Cs1 C8I F12I Cs2 110(3) 4_565 . . . ?
F11I C8I F12I Cs2Z 153(3) . . . . ?
F10I C8I F12I Cs2Z 36(3) . . . . ?
C7I C8I F12I Cs2Z -81(3) . . . . ?
Cs1Z C8I F12I Cs2Z 79(4) 4_565 . . . ?
Cs1 C8I F12I Cs2Z 92(4) 4_565 . . . ?
Cs2 C8I F12I Cs2Z -17.9(10) . . . . ?

_refine_diff_density_max         3.656
_refine_diff_density_min         -1.924
_refine_diff_density_rms         0.197

