# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_lhd513_0m_a_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 2246386'
loop_
_audit_author_name
_audit_author_address
'Arnold L. Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2023-03-05 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;

_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            'C36 H22 F72 K3 Mn3 O22'
_chemical_formula_weight         2456.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.652(4)
_cell_length_b                   13.696(3)
_cell_length_c                   22.841(6)
_cell_angle_alpha                104.719(5)
_cell_angle_beta                 92.059(4)
_cell_angle_gamma                119.705(4)
_cell_volume                     3520.7(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_max      27.467
_cell_measurement_theta_min      2.388

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_F_000             2376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    0.969
_shelx_estimated_absorpt_T_min   0.698
_shelx_estimated_absorpt_T_max   0.728
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41927
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.939
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16070
_reflns_number_gt                13112
_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-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)+(0.0161P)²+14.7189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16070
_refine_ls_number_parameters     1258
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1183
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_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
Mn1 Mn 0.30255(5) -0.15416(5) 0.74212(3) 0.01175(12) Uani 1 1 d . . . . .
Mn2 Mn -0.12821(5) 0.11756(5) 0.75041(3) 0.01176(12) Uani 1 1 d D . . . .
Mn3 Mn 0.58574(5) 0.55947(5) 0.75586(3) 0.01141(12) Uani 1 1 d . . . . .
K1 K 0.09774(9) 0.03049(11) 0.76345(6) 0.0377(3) Uani 1 1 d . . . . .
K2 K 0.46994(8) 0.25574(8) 0.76480(4) 0.02145(19) Uani 1 1 d . . . . .
K3 K 0.27255(9) 0.57324(9) 0.76354(6) 0.0317(2) Uani 1 1 d . . . . .
F1 F 0.0987(2) -0.2484(3) 0.80775(12) 0.0303(6) Uani 1 1 d . . . . .
F2 F 0.1158(2) -0.2335(3) 0.90454(12) 0.0308(6) Uani 1 1 d . . . . .
F3 F 0.1450(2) -0.3562(2) 0.83962(13) 0.0333(7) Uani 1 1 d . . . . .
F4 F 0.3256(2) -0.2618(2) 0.91805(13) 0.0306(6) Uani 1 1 d . . . . .
F5 F 0.3329(2) -0.1055(3) 0.97349(11) 0.0274(6) Uani 1 1 d . . . . .
F6 F 0.4693(2) -0.0920(2) 0.92514(11) 0.0240(6) Uani 1 1 d . . . . .
F7 F 0.4563(3) 0.1709(2) 0.86991(12) 0.0322(7) Uani 1 1 d . . . . .
F8 F 0.5120(2) 0.0490(2) 0.86309(11) 0.0232(5) Uani 1 1 d . . . . .
F9 F 0.4657(2) 0.1128(2) 0.94792(11) 0.0256(6) Uani 1 1 d . . . . .
F10 F 0.2673(3) 0.1242(3) 0.89952(14) 0.0411(8) Uani 1 1 d . . . . .
F11 F 0.1239(3) -0.0521(3) 0.86516(13) 0.0388(7) Uani 1 1 d . . . . .
F12 F 0.2329(2) 0.0057(3) 0.95242(12) 0.0310(6) Uani 1 1 d . . . . .
F13 F 0.6150(2) 0.4141(2) 0.88982(11) 0.0238(6) Uani 1 1 d . . . . .
F14 F 0.4769(2) 0.4222(2) 0.92709(12) 0.0269(6) Uani 1 1 d . . . . .
F15 F 0.6512(2) 0.5507(2) 0.97439(11) 0.0221(5) Uani 1 1 d . . . . .
F16 F 0.4047(2) 0.5399(3) 0.89522(13) 0.0303(6) Uani 1 1 d . . . . .
F17 F 0.5490(2) 0.6796(2) 0.96627(11) 0.0258(6) Uani 1 1 d . . . . .
F18 F 0.5193(2) 0.7001(2) 0.87744(11) 0.0245(6) Uani 1 1 d . . . . .
F19 F 0.7911(2) 0.7732(2) 0.98190(11) 0.0290(6) Uani 1 1 d . . . . .
F20 F 0.7270(3) 0.8475(2) 0.92935(12) 0.0294(6) Uani 1 1 d . . . . .
F21 F 0.8859(2) 0.8573(2) 0.91814(13) 0.0371(7) Uani 1 1 d . . . . .
F22 F 0.8893(2) 0.6883(3) 0.84491(13) 0.0320(6) Uani 1 1 d . . . . .
F23 F 0.8312(2) 0.6011(3) 0.91366(12) 0.0280(6) Uani 1 1 d . . . . .
F24 F 0.7418(2) 0.5127(2) 0.81829(11) 0.0245(6) Uani 1 1 d . . . . .
F25 F 0.8275(2) 0.5725(2) 0.66689(13) 0.0304(6) Uani 1 1 d . . . . .
F26 F 0.7258(2) 0.3999(2) 0.59971(12) 0.0305(6) Uani 1 1 d . . . . .
F27 F 0.7086(2) 0.4281(2) 0.69573(12) 0.0272(6) Uani 1 1 d . . . . .
F28 F 0.5922(2) 0.6064(2) 0.57713(11) 0.0245(6) Uani 1 1 d . . . . .
F29 F 0.7586(2) 0.6273(2) 0.58379(13) 0.0304(6) Uani 1 1 d . . . . .
F30 F 0.6112(2) 0.4619(2) 0.52799(11) 0.0278(6) Uani 1 1 d . . . . .
F31 F 0.5239(3) 0.2352(2) 0.63568(12) 0.0325(7) Uani 1 1 d . . . . .
F32 F 0.3595(2) 0.1927(2) 0.59362(13) 0.0353(7) Uani 1 1 d . . . . .
F33 F 0.5015(3) 0.2584(2) 0.54731(11) 0.0305(6) Uani 1 1 d . . . . .
F34 F 0.3874(2) 0.3833(2) 0.54810(11) 0.0277(6) Uani 1 1 d . . . . .
F35 F 0.4274(2) 0.5233(2) 0.63198(12) 0.0246(6) Uani 1 1 d . . . . .
F36 F 0.3052(2) 0.3446(3) 0.62484(13) 0.0324(6) Uani 1 1 d . . . . .
F37 F 0.3445(2) -0.0502(2) 0.58809(12) 0.0267(6) Uani 1 1 d . . . . .
F38 F 0.4147(2) -0.1460(2) 0.61184(11) 0.0221(5) Uani 1 1 d . . . . .
F39 F 0.2984(2) -0.2189(2) 0.52466(11) 0.0273(6) Uani 1 1 d . . . . .
F40 F 0.3345(2) -0.3655(2) 0.57514(12) 0.0269(6) Uani 1 1 d . . . . .
F41 F 0.2000(2) -0.5153(2) 0.59464(14) 0.0323(6) Uani 1 1 d . . . . .
F42 F 0.1612(2) -0.4531(2) 0.52493(12) 0.0315(6) Uani 1 1 d . . . . .
F43 F 0.0837(2) -0.4889(2) 0.67230(13) 0.0299(6) Uani 1 1 d . . . . .
F44 F -0.0038(2) -0.4744(2) 0.59764(12) 0.0282(6) Uani 1 1 d . . . . .
F45 F 0.0573(2) -0.3445(2) 0.68849(11) 0.0234(5) Uani 1 1 d . . . . .
F46 F 0.1311(2) -0.1397(2) 0.56449(12) 0.0271(6) Uani 1 1 d . . . . .
F47 F 0.0679(2) -0.3248(2) 0.52424(11) 0.0270(6) Uani 1 1 d . . . . .
F48 F 0.0211(2) -0.2627(2) 0.60833(12) 0.0253(6) Uani 1 1 d . . . . .
F49 F -0.0482(2) -0.0918(2) 0.62697(13) 0.0298(6) Uani 1 1 d . . . . .
F50 F -0.2187(2) -0.1369(2) 0.63491(11) 0.0232(5) Uani 1 1 d . . . . .
F51 F -0.1641(2) -0.1257(2) 0.54776(12) 0.0281(6) Uani 1 1 d . . . . .
F52 F 0.0821(2) 0.0846(3) 0.59505(12) 0.0290(6) Uani 1 1 d . . . . .
F53 F 0.0659(2) 0.2364(2) 0.61842(12) 0.0276(6) Uani 1 1 d . . . . .
F54 F -0.0356(2) 0.0931(2) 0.53473(11) 0.0261(6) Uani 1 1 d . . . . .
F55 F -0.0621(2) 0.2893(2) 0.68180(11) 0.0245(6) Uani 1 1 d . . . . .
F56 F -0.2319(2) 0.2410(2) 0.64522(13) 0.0289(6) Uani 1 1 d . . . . .
F57 F -0.1161(2) 0.2457(2) 0.58325(12) 0.0277(6) Uani 1 1 d . . . . .
F58 F -0.3713(2) 0.0377(3) 0.57350(13) 0.0329(7) Uani 1 1 d . . . . .
F59 F -0.2583(2) 0.0090(2) 0.51854(11) 0.0282(6) Uani 1 1 d . . . . .
F60 F -0.3510(2) -0.1078(2) 0.57010(12) 0.0277(6) Uani 1 1 d . . . . .
F61 F 0.1804(2) 0.3152(2) 0.92060(12) 0.0276(6) Uani 1 1 d . . . . .
F62 F 0.1560(2) 0.4259(2) 0.87830(12) 0.0291(6) Uani 1 1 d . . . . .
F63 F 0.1009(2) 0.4092(2) 0.96443(11) 0.0283(6) Uani 1 1 d . . . . .
F64 F -0.0077(2) 0.3908(2) 0.80405(12) 0.0252(6) Uani 1 1 d . . . . .
F65 F -0.0091(2) 0.4801(2) 0.89694(12) 0.0306(6) Uani 1 1 d . . . . .
F66 F -0.1594(2) 0.3889(2) 0.82519(13) 0.0324(7) Uani 1 1 d . . . . .
F67 F -0.1125(2) 0.3441(3) 0.97095(12) 0.0337(7) Uani 1 1 d . . . . .
F68 F -0.2572(2) 0.2987(3) 0.90504(14) 0.0363(7) Uani 1 1 d . . . . .
F69 F -0.2426(2) 0.1620(2) 0.92453(12) 0.0293(6) Uani 1 1 d . . . . .
F70 F -0.0337(2) 0.1839(2) 0.96638(11) 0.0274(6) Uani 1 1 d . . . . .
F71 F -0.1482(2) 0.0502(2) 0.88230(11) 0.0235(5) Uani 1 1 d . . . . .
F72 F 0.0278(2) 0.1017(2) 0.89608(12) 0.0270(6) Uani 1 1 d . . . . .
O1 O -0.2384(2) 0.0688(2) 0.68070(12) 0.0148(6) Uani 1 1 d D . . . .
H1 H -0.3097(13) 0.048(4) 0.6730(11) 0.022 Uiso 1 1 d D U . . .
O2 O -0.0370(2) 0.1032(2) 0.69232(12) 0.0156(6) Uani 1 1 d . . . . .
O3 O 0.0023(2) 0.1962(2) 0.81424(12) 0.0155(6) Uani 1 1 d . . . . .
O4 O -0.1929(2) 0.1762(2) 0.81128(12) 0.0149(6) Uani 1 1 d D . . . .
H4 H -0.2610(12) 0.163(3) 0.8146(13) 0.022 Uiso 1 1 d D U . . .
O5 O 0.4976(3) 0.6574(3) 0.75232(13) 0.0172(6) Uani 1 1 d D . . . .
O6 O 0.7012(2) 0.6925(2) 0.82000(12) 0.0141(6) Uani 1 1 d . . . . .
O7 O 0.4933(2) 0.4073(2) 0.69810(12) 0.0163(6) Uani 1 1 d . . . . .
O8 O 0.6544(2) 0.6009(2) 0.68899(12) 0.0136(5) Uani 1 1 d . . . . .
O9 O 0.2863(3) -0.0383(3) 0.79903(13) 0.0181(6) Uani 1 1 d . . . . .
O10 O 0.3277(2) -0.1946(2) 0.81220(12) 0.0141(6) Uani 1 1 d . . . . .
O11 O 0.2813(2) -0.2927(2) 0.68474(12) 0.0150(6) Uani 1 1 d . . . . .
O12 O 0.2392(2) -0.1368(2) 0.67366(12) 0.0155(6) Uani 1 1 d . . . . .
O13 O 0.2578(3) 0.0767(3) 0.68891(15) 0.0309(8) Uani 1 1 d . . . . .
H13A H 0.225839 -0.017294 0.680288 0.046 Uiso 1 1 d R U . . .
H13B H 0.229621 0.079889 0.650719 0.046 Uiso 1 1 d R U . . .
O14 O 0.2875(3) 0.2534(3) 0.81286(16) 0.0290(7) Uani 1 1 d . . . . .
H14A H 0.279537 0.304886 0.799291 0.043 Uiso 1 1 d R U . . .
H14B H 0.299202 0.289265 0.856499 0.043 Uiso 1 1 d R U . . .
O15 O 0.4848(2) -0.0647(2) 0.74070(13) 0.0156(6) Uani 1 1 d . . . . .
H15A H 0.500096 -0.113451 0.715543 0.023 Uiso 1 1 d R U . . .
H15B H 0.523975 -0.047799 0.776894 0.023 Uiso 1 1 d R U . . .
O16 O 0.6154(2) 0.1633(3) 0.74484(14) 0.0208(6) Uani 1 1 d . . . . .
H16A H 0.680955 0.209220 0.772899 0.031 Uiso 1 1 d R U . . .
H16B H 0.638819 0.167473 0.708887 0.031 Uiso 1 1 d R U . . .
O17 O 0.6068(3) 0.8903(3) 0.82539(14) 0.0188(6) Uani 1 1 d D . . . .
H17A H 0.613(4) 0.908(4) 0.8656(10) 0.028 Uiso 1 1 d D U . . .
H17B H 0.559(4) 0.911(4) 0.817(2) 0.028 Uiso 1 1 d D U . . .
O19 O 0.5314(2) 0.4963(2) 0.82015(12) 0.0143(6) Uani 1 1 d . . . . .
O20 O 0.1826(3) 0.3424(3) 0.75079(18) 0.0374(9) Uani 1 1 d . . . . .
H20A H 0.156304 0.300279 0.711407 0.056 Uiso 1 1 d R U . . .
H20B H 0.120782 0.316071 0.767546 0.056 Uiso 1 1 d R U . . .
O21 O -0.1158(3) -0.1799(3) 0.75376(15) 0.0222(6) Uani 1 1 d . . . . .
H21A H -0.120322 -0.195039 0.789843 0.033 Uiso 1 1 d R U . . .
H21B H -0.119191 -0.243278 0.727752 0.033 Uiso 1 1 d R U . . .
O22 O -0.2243(2) -0.0595(2) 0.75681(13) 0.0160(6) Uani 1 1 d . . . . .
H22A H -0.254262 -0.060000 0.790945 0.024 Uiso 1 1 d R U . . .
H22B H -0.177450 -0.085849 0.762072 0.024 Uiso 1 1 d R U . . .
C1 C -0.1318(4) -0.0756(4) 0.60905(19) 0.0204(9) Uani 1 1 d . . . . .
C2 C -0.0897(3) 0.0589(4) 0.63068(18) 0.0164(8) Uani 1 1 d . . . . .
C3 C 0.0054(4) 0.1184(4) 0.5935(2) 0.0206(9) Uani 1 1 d . . . . .
C4 C -0.1501(4) 0.2162(4) 0.6332(2) 0.0204(9) Uani 1 1 d . . . . .
C5 C -0.1933(3) 0.0849(4) 0.62831(18) 0.0151(8) Uani 1 1 d D . . . .
C6 C -0.2947(4) 0.0043(4) 0.5715(2) 0.0222(9) Uani 1 1 d . . . . .
C7 C -0.1814(4) 0.2685(4) 0.9173(2) 0.0240(10) Uani 1 1 d . . . . .
C8 C -0.1147(3) 0.2656(4) 0.86333(18) 0.0157(8) Uani 1 1 d D . . . .
C9 C -0.0711(4) 0.3837(4) 0.8480(2) 0.0229(9) Uani 1 1 d . . . . .
C10 C 0.1075(4) 0.3496(4) 0.91029(19) 0.0209(9) Uani 1 1 d . . . . .
C11 C -0.0124(3) 0.2400(4) 0.87316(18) 0.0156(8) Uani 1 1 d . . . . .
C12 C -0.0426(4) 0.1436(4) 0.90544(19) 0.0195(9) Uani 1 1 d . . . . .
C13 C 0.2323(4) 0.0129(5) 0.8956(2) 0.0277(10) Uani 1 1 d . . . . .
C14 C 0.3104(4) -0.0269(4) 0.86086(18) 0.0176(8) Uani 1 1 d . . . . .
C15 C 0.4378(4) 0.0775(4) 0.8866(2) 0.0208(9) Uani 1 1 d . . . . .
C16 C 0.1609(4) -0.2468(4) 0.8547(2) 0.0230(9) Uani 1 1 d . . . . .
C17 C 0.2911(3) -0.1516(4) 0.86331(18) 0.0153(8) Uani 1 1 d . . . . .
C18 C 0.3554(4) -0.1520(4) 0.92117(19) 0.0201(9) Uani 1 1 d . . . . .
C19 C 0.0822(4) -0.4116(4) 0.6462(2) 0.0219(9) Uani 1 1 d . . . . .
C20 C 0.2024(3) -0.3344(4) 0.63091(19) 0.0160(8) Uani 1 1 d . . . . .
C21 C 0.2245(4) -0.4177(4) 0.5799(2) 0.0237(9) Uani 1 1 d . . . . .
C22 C 0.1070(4) -0.2382(4) 0.5774(2) 0.0201(9) Uani 1 1 d . . . . .
C23 C 0.2153(3) -0.2194(3) 0.61657(18) 0.0149(8) Uani 1 1 d . . . . .
C24 C 0.3190(4) -0.1594(4) 0.58390(19) 0.0193(9) Uani 1 1 d . . . . .
C25 C 0.4045(4) 0.4120(4) 0.6088(2) 0.0213(9) Uani 1 1 d . . . . .
C26 C 0.5015(3) 0.3984(3) 0.63685(18) 0.0161(8) Uani 1 1 d . . . . .
C27 C 0.4725(4) 0.2703(4) 0.6025(2) 0.0239(9) Uani 1 1 d . . . . .
C28 C 0.6472(4) 0.5497(4) 0.5806(2) 0.0201(9) Uani 1 1 d . . . . .
C29 C 0.6300(3) 0.5057(3) 0.63825(18) 0.0137(8) Uani 1 1 d . . . . .
C30 C 0.7232(4) 0.4746(4) 0.6493(2) 0.0215(9) Uani 1 1 d . . . . .
C31 C 0.7954(4) 0.6169(4) 0.8638(2) 0.0214(9) Uani 1 1 d . . . . .
C32 C 0.7153(3) 0.6675(3) 0.87347(18) 0.0143(8) Uani 1 1 d . . . . .
C33 C 0.7803(4) 0.7876(4) 0.9269(2) 0.0223(9) Uani 1 1 d . . . . .
C34 C 0.5842(4) 0.4891(4) 0.91859(19) 0.0171(8) Uani 1 1 d . . . . .
C35 C 0.5884(3) 0.5696(3) 0.87941(18) 0.0139(8) Uani 1 1 d . . . . .
C36 C 0.5156(4) 0.6238(4) 0.90604(19) 0.0204(9) Uani 1 1 d . . . . .
O18 O 0.5556(3) 0.7933(3) 0.67423(15) 0.0183(6) Uani 1 1 d . . . . .
H18A H 0.539(4) 0.768(5) 0.636(3) 0.028 Uiso 1 1 d . U . . .
H18B H 0.618(5) 0.819(5) 0.681(3) 0.028 Uiso 1 1 d . U . . .
H5A H 0.510(6) 0.683(6) 0.719(2) 0.07(2) Uiso 1 1 d D . . . .
H5B H 0.539(5) 0.728(3) 0.781(2) 0.055(19) Uiso 1 1 d 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
Mn1 O12 1.883(3) . ?
Mn1 O11 1.888(3) . ?
Mn1 O9 1.891(3) . ?
Mn1 O10 1.894(3) . ?
Mn1 O15 2.168(3) . ?
Mn1 K3 3.7113(15) 1_545 ?
Mn2 O1 1.881(3) . ?
Mn2 O3 1.890(3) . ?
Mn2 O2 1.891(3) . ?
Mn2 O4 1.892(3) . ?
Mn2 O22 2.160(3) . ?
Mn2 K1 3.8454(15) . ?
Mn3 O19 1.882(3) . ?
Mn3 O8 1.884(3) . ?
Mn3 O7 1.885(3) . ?
Mn3 O6 1.893(3) . ?
Mn3 O5 2.214(3) . ?
Mn3 K2 3.7126(14) . ?
K1 O14 2.740(4) . ?
K1 O13 2.742(4) . ?
K1 O21 2.856(3) . ?
K1 F11 2.912(3) . ?
K1 O2 3.073(3) . ?
K1 O3 3.146(3) . ?
K1 F49 3.176(3) . ?
K1 F72 3.266(3) . ?
K1 O9 3.290(3) . ?
K1 F10 3.343(4) . ?
K1 K2 4.4434(18) . ?
K1 H13A 2.7993 . ?
K2 O14 2.747(3) . ?
K2 O7 2.778(3) . ?
K2 O13 2.801(4) . ?
K2 O16 2.831(3) . ?
K2 O19 2.868(3) . ?
K2 F7 2.896(3) . ?
K2 F13 2.995(3) . ?
K2 F31 3.043(3) . ?
K2 H14A 3.0729 . ?
K3 O20 2.692(4) . ?
K3 O5 2.744(3) . ?
K3 O10 2.773(3) 1_565 ?
K3 F3 2.832(3) 1_565 ?
K3 O11 2.847(3) 1_565 ?
K3 F43 2.873(3) 1_565 ?
F1 C16 1.332(5) . ?
F2 C16 1.327(5) . ?
F3 C16 1.350(5) . ?
F4 C18 1.329(5) . ?
F5 C18 1.327(5) . ?
F6 C18 1.336(5) . ?
F7 C15 1.334(5) . ?
F8 C15 1.339(5) . ?
F9 C15 1.332(5) . ?
F10 C13 1.328(6) . ?
F11 C13 1.331(6) . ?
F12 C13 1.327(5) . ?
F13 C34 1.330(5) . ?
F14 C34 1.343(5) . ?
F15 C34 1.333(5) . ?
F16 C36 1.333(5) . ?
F17 C36 1.327(5) . ?
F18 C36 1.348(5) . ?
F19 C33 1.334(5) . ?
F20 C33 1.333(5) . ?
F21 C33 1.336(5) . ?
F22 C31 1.341(5) . ?
F23 C31 1.330(5) . ?
F24 C31 1.346(5) . ?
F25 C30 1.334(5) . ?
F26 C30 1.334(5) . ?
F27 C30 1.342(5) . ?
F28 C28 1.333(5) . ?
F29 C28 1.342(5) . ?
F30 C28 1.330(5) . ?
F31 C27 1.334(5) . ?
F32 C27 1.339(5) . ?
F33 C27 1.330(5) . ?
F34 C25 1.319(5) . ?
F35 C25 1.344(5) . ?
F36 C25 1.338(5) . ?
F37 C24 1.332(5) . ?
F38 C24 1.338(5) . ?
F39 C24 1.326(5) . ?
F40 C21 1.330(5) . ?
F41 C21 1.344(5) . ?
F42 C21 1.324(5) . ?
F43 C19 1.348(5) . ?
F44 C19 1.330(5) . ?
F45 C19 1.333(5) . ?
F46 C22 1.335(5) . ?
F47 C22 1.327(5) . ?
F48 C22 1.333(5) . ?
F49 C1 1.335(5) . ?
F50 C1 1.333(5) . ?
F51 C1 1.339(5) . ?
F52 C3 1.342(5) . ?
F53 C3 1.340(5) . ?
F54 C3 1.323(5) . ?
F55 C4 1.351(5) . ?
F56 C4 1.338(5) . ?
F57 C4 1.328(5) . ?
F58 C6 1.331(5) . ?
F59 C6 1.328(5) . ?
F60 C6 1.324(5) . ?
F61 C10 1.331(5) . ?
F62 C10 1.342(5) . ?
F63 C10 1.331(5) . ?
F64 C9 1.340(5) . ?
F65 C9 1.336(5) . ?
F66 C9 1.337(5) . ?
F67 C7 1.329(5) . ?
F68 C7 1.335(5) . ?
F69 C7 1.334(6) . ?
F70 C12 1.337(5) . ?
F71 C12 1.330(5) . ?
F72 C12 1.340(5) . ?
O1 C5 1.383(5) . ?
O1 H1 0.865(9) . ?
O2 C2 1.388(5) . ?
O3 C11 1.392(5) . ?
O4 C8 1.388(5) . ?
O4 H4 0.866(9) . ?
O5 H5A 0.90(2) . ?
O5 H5B 0.89(2) . ?
O6 C32 1.380(5) . ?
O7 C26 1.387(5) . ?
O8 C29 1.389(5) . ?
O9 C14 1.389(5) . ?
O10 C17 1.393(5) . ?
O11 C20 1.392(5) . ?
O12 C23 1.393(5) . ?
O13 H13A 1.0927 . ?
O13 H13B 0.9608 . ?
O14 H14A 0.8883 . ?
O14 H14B 0.9604 . ?
O15 H15A 0.8778 . ?
O15 H15B 0.8781 . ?
O16 H16A 0.8965 . ?
O16 H16B 0.8970 . ?
O17 H17A 0.877(19) . ?
O17 H17B 0.857(19) . ?
O19 C35 1.380(5) . ?
O20 H20A 0.8824 . ?
O20 H20B 0.8831 . ?
O21 H21A 0.8965 . ?
O21 H21B 0.8969 . ?
O22 H22A 0.8934 . ?
O22 H22B 0.8937 . ?
C1 C2 1.560(6) . ?
C2 C3 1.566(6) . ?
C2 C5 1.623(5) . ?
C4 C5 1.561(6) . ?
C5 C6 1.565(6) . ?
C7 C8 1.563(6) . ?
C8 C9 1.563(6) . ?
C8 C11 1.620(5) . ?
C10 C11 1.572(6) . ?
C11 C12 1.561(6) . ?
C13 C14 1.575(6) . ?
C14 C15 1.565(6) . ?
C14 C17 1.611(6) . ?
C16 C17 1.564(6) . ?
C17 C18 1.563(6) . ?
C19 C20 1.562(6) . ?
C20 C21 1.562(6) . ?
C20 C23 1.616(6) . ?
C22 C23 1.570(6) . ?
C23 C24 1.571(6) . ?
C25 C26 1.564(6) . ?
C26 C27 1.562(6) . ?
C26 C29 1.630(6) . ?
C28 C29 1.560(6) . ?
C29 C30 1.561(6) . ?
C31 C32 1.555(6) . ?
C32 C33 1.562(6) . ?
C32 C35 1.619(5) . ?
C34 C35 1.569(6) . ?
C35 C36 1.567(6) . ?
O18 H18A 0.83(6) . ?
O18 H18B 0.73(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
O12 Mn1 O11 84.55(12) . . ?
O12 Mn1 O9 92.87(12) . . ?
O11 Mn1 O9 166.47(13) . . ?
O12 Mn1 O10 165.83(12) . . ?
O11 Mn1 O10 94.56(12) . . ?
O9 Mn1 O10 84.69(12) . . ?
O12 Mn1 O15 103.47(12) . . ?
O11 Mn1 O15 89.69(11) . . ?
O9 Mn1 O15 103.82(12) . . ?
O10 Mn1 O15 90.66(11) . . ?
O12 Mn1 K3 128.73(9) . 1_545 ?
O11 Mn1 K3 48.78(9) . 1_545 ?
O9 Mn1 K3 127.01(9) . 1_545 ?
O10 Mn1 K3 46.51(8) . 1_545 ?
O15 Mn1 K3 97.02(8) . 1_545 ?
O1 Mn2 O3 167.08(13) . . ?
O1 Mn2 O2 84.66(12) . . ?
O3 Mn2 O2 89.43(12) . . ?
O1 Mn2 O4 98.56(12) . . ?
O3 Mn2 O4 84.20(12) . . ?
O2 Mn2 O4 164.41(13) . . ?
O1 Mn2 O22 88.66(12) . . ?
O3 Mn2 O22 103.84(12) . . ?
O2 Mn2 O22 102.17(12) . . ?
O4 Mn2 O22 93.19(12) . . ?
O1 Mn2 K1 127.76(9) . . ?
O3 Mn2 K1 54.40(9) . . ?
O2 Mn2 K1 52.16(9) . . ?
O4 Mn2 K1 131.26(9) . . ?
O22 Mn2 K1 75.73(8) . . ?
O19 Mn3 O8 167.08(12) . . ?
O19 Mn3 O7 89.76(12) . . ?
O8 Mn3 O7 84.70(12) . . ?
O19 Mn3 O6 84.38(12) . . ?
O8 Mn3 O6 97.76(12) . . ?
O7 Mn3 O6 163.69(12) . . ?
O19 Mn3 O5 102.00(12) . . ?
O8 Mn3 O5 90.80(11) . . ?
O7 Mn3 O5 107.12(12) . . ?
O6 Mn3 O5 89.01(12) . . ?
O19 Mn3 K2 49.37(8) . . ?
O8 Mn3 K2 120.18(8) . . ?
O7 Mn3 K2 46.58(9) . . ?
O6 Mn3 K2 120.53(9) . . ?
O5 Mn3 K2 129.93(8) . . ?
O14 K1 O13 68.42(10) . . ?
O14 K1 O21 160.03(11) . . ?
O13 K1 O21 131.16(11) . . ?
O14 K1 F11 95.06(11) . . ?
O13 K1 F11 118.42(10) . . ?
O21 K1 F11 72.78(9) . . ?
O14 K1 O2 95.82(10) . . ?
O13 K1 O2 92.86(10) . . ?
O21 K1 O2 87.72(9) . . ?
F11 K1 O2 148.71(9) . . ?
O14 K1 O3 74.43(9) . . ?
O13 K1 O3 123.91(10) . . ?
O21 K1 O3 93.13(9) . . ?
F11 K1 O3 105.07(8) . . ?
O2 K1 O3 50.65(8) . . ?
O14 K1 F49 128.02(10) . . ?
O13 K1 F49 75.15(9) . . ?
O21 K1 F49 68.38(9) . . ?
F11 K1 F49 135.36(9) . . ?
O2 K1 F49 49.84(7) . . ?
O3 K1 F49 98.25(7) . . ?
O14 K1 F72 82.03(9) . . ?
O13 K1 F72 149.86(9) . . ?
O21 K1 F72 78.05(9) . . ?
F11 K1 F72 56.71(7) . . ?
O2 K1 F72 96.02(8) . . ?
O3 K1 F72 48.39(7) . . ?
F49 K1 F72 131.19(8) . . ?
O14 K1 O9 80.53(9) . . ?
O13 K1 O9 67.75(9) . . ?
O21 K1 O9 102.34(9) . . ?
F11 K1 O9 50.85(7) . . ?
O2 K1 O9 160.32(8) . . ?
O3 K1 O9 143.47(8) . . ?
F49 K1 O9 118.17(8) . . ?
F72 K1 O9 102.55(7) . . ?
O14 K1 F10 56.08(9) . . ?
O13 K1 F10 99.94(10) . . ?
O21 K1 F10 110.13(9) . . ?
F11 K1 F10 38.98(9) . . ?
O2 K1 F10 140.44(8) . . ?
O3 K1 F10 92.15(8) . . ?
F49 K1 F10 169.54(8) . . ?
F72 K1 F10 56.42(7) . . ?
O9 K1 F10 51.52(7) . . ?
O14 K1 Mn2 98.23(8) . . ?
O13 K1 Mn2 120.84(8) . . ?
O21 K1 Mn2 75.58(7) . . ?
F11 K1 Mn2 120.07(6) . . ?
O2 K1 Mn2 29.08(5) . . ?
O3 K1 Mn2 29.24(5) . . ?
F49 K1 Mn2 70.16(5) . . ?
F72 K1 Mn2 67.81(5) . . ?
O9 K1 Mn2 170.34(6) . . ?
F10 K1 Mn2 119.95(6) . . ?
O14 K1 K2 35.97(7) . . ?
O13 K1 K2 37.18(7) . . ?
O21 K1 K2 157.92(7) . . ?
F11 K1 K2 96.82(7) . . ?
O2 K1 K2 109.06(6) . . ?
O3 K1 K2 108.55(6) . . ?
F49 K1 K2 111.17(6) . . ?
F72 K1 K2 113.05(6) . . ?
O9 K1 K2 57.49(6) . . ?
F10 K1 K2 66.04(6) . . ?
Mn2 K1 K2 125.86(4) . . ?
O14 K1 H13A 87.4 . . ?
O13 K1 H13A 22.7 . . ?
O21 K1 H13A 110.9 . . ?
F11 K1 H13A 105.9 . . ?
O2 K1 H13A 103.8 . . ?
O3 K1 H13A 145.2 . . ?
F49 K1 H13A 69.8 . . ?
F72 K1 H13A 158.4 . . ?
O9 K1 H13A 56.9 . . ?
F10 K1 H13A 102.1 . . ?
Mn2 K1 H13A 132.8 . . ?
K2 K1 H13A 52.2 . . ?
O14 K2 O7 95.30(10) . . ?
O14 K2 O13 67.50(11) . . ?
O7 K2 O13 91.32(10) . . ?
O14 K2 O16 149.59(10) . . ?
O7 K2 O16 114.63(9) . . ?
O13 K2 O16 104.79(10) . . ?
O14 K2 O19 71.92(9) . . ?
O7 K2 O19 56.16(8) . . ?
O13 K2 O19 124.33(9) . . ?
O16 K2 O19 128.78(9) . . ?
O14 K2 F7 73.47(10) . . ?
O7 K2 F7 158.97(8) . . ?
O13 K2 F7 100.26(10) . . ?
O16 K2 F7 79.48(9) . . ?
O19 K2 F7 102.97(8) . . ?
O14 K2 F13 86.95(9) . . ?
O7 K2 F13 105.24(8) . . ?
O13 K2 F13 150.89(10) . . ?
O16 K2 F13 90.07(8) . . ?
O19 K2 F13 54.23(7) . . ?
F7 K2 F13 57.39(7) . . ?
O14 K2 F31 132.41(10) . . ?
O7 K2 F31 54.14(8) . . ?
O13 K2 F31 76.86(10) . . ?
O16 K2 F31 68.59(8) . . ?
O19 K2 F31 106.70(8) . . ?
F7 K2 F31 145.65(8) . . ?
F13 K2 F31 132.22(9) . . ?
O14 K2 Mn3 92.11(7) . . ?
O7 K2 Mn3 29.54(6) . . ?
O13 K2 Mn3 117.20(8) . . ?
O16 K2 Mn3 116.43(7) . . ?
O19 K2 Mn3 29.88(6) . . ?
F7 K2 Mn3 131.06(6) . . ?
F13 K2 Mn3 75.75(5) . . ?
F31 K2 Mn3 76.83(5) . . ?
O14 K2 K1 35.87(7) . . ?
O7 K2 K1 107.53(7) . . ?
O13 K2 K1 36.27(8) . . ?
O16 K2 K1 122.56(7) . . ?
O19 K2 K1 106.59(6) . . ?
F7 K2 K1 73.95(7) . . ?
F13 K2 K1 114.76(6) . . ?
F31 K2 K1 112.71(7) . . ?
Mn3 K2 K1 119.53(3) . . ?
O14 K2 H14A 16.4 . . ?
O7 K2 H14A 79.0 . . ?
O13 K2 H14A 69.4 . . ?
O16 K2 H14A 165.8 . . ?
O19 K2 H14A 61.4 . . ?
F7 K2 H14A 88.7 . . ?
F13 K2 H14A 90.1 . . ?
F31 K2 H14A 120.7 . . ?
Mn3 K2 H14A 77.3 . . ?
K1 K2 H14A 45.4 . . ?
O20 K3 O5 105.14(11) . . ?
O20 K3 O10 159.76(12) . 1_565 ?
O5 K3 O10 88.58(9) . 1_565 ?
O20 K3 F3 105.49(11) . 1_565 ?
O5 K3 F3 138.41(9) . 1_565 ?
O10 K3 F3 55.71(8) 1_565 1_565 ?
O20 K3 O11 135.99(11) . 1_565 ?
O5 K3 O11 83.17(9) . 1_565 ?
O10 K3 O11 59.25(8) 1_565 1_565 ?
F3 K3 O11 93.72(9) 1_565 1_565 ?
O20 K3 F43 89.63(9) . 1_565 ?
O5 K3 F43 127.86(10) . 1_565 ?
O10 K3 F43 93.58(8) 1_565 1_565 ?
F3 K3 F43 79.62(9) 1_565 1_565 ?
O11 K3 F43 54.90(8) 1_565 1_565 ?
O20 K3 Mn1 159.93(8) . 1_565 ?
O5 K3 Mn1 88.79(7) . 1_565 ?
O10 K3 Mn1 29.70(6) 1_565 1_565 ?
F3 K3 Mn1 70.63(6) 1_565 1_565 ?
O11 K3 Mn1 29.93(6) 1_565 1_565 ?
F43 K3 Mn1 70.34(6) 1_565 1_565 ?
C16 F3 K3 123.7(2) . 1_545 ?
C15 F7 K2 143.5(2) . . ?
C13 F10 K1 90.0(3) . . ?
C13 F11 K1 110.4(3) . . ?
C34 F13 K2 113.8(2) . . ?
C27 F31 K2 112.6(3) . . ?
C19 F43 K3 123.1(2) . 1_545 ?
C1 F49 K1 122.7(2) . . ?
C12 F72 K1 124.5(2) . . ?
C5 O1 Mn2 113.9(2) . . ?
C5 O1 H1 108.2(15) . . ?
Mn2 O1 H1 137.1(15) . . ?
C2 O2 Mn2 116.0(2) . . ?
C2 O2 K1 130.6(2) . . ?
Mn2 O2 K1 98.76(11) . . ?
C11 O3 Mn2 116.2(2) . . ?
C11 O3 K1 131.7(2) . . ?
Mn2 O3 K1 96.36(11) . . ?
C8 O4 Mn2 115.1(2) . . ?
C8 O4 H4 109.2(15) . . ?
Mn2 O4 H4 135.6(15) . . ?
Mn3 O5 K3 123.75(13) . . ?
Mn3 O5 H5A 110(5) . . ?
K3 O5 H5A 109(5) . . ?
Mn3 O5 H5B 107(4) . . ?
K3 O5 H5B 107(4) . . ?
H5A O5 H5B 98(6) . . ?
C32 O6 Mn3 113.6(2) . . ?
C26 O7 Mn3 116.3(2) . . ?
C26 O7 K2 131.1(2) . . ?
Mn3 O7 K2 103.88(11) . . ?
C29 O8 Mn3 114.8(2) . . ?
C14 O9 Mn1 115.9(2) . . ?
C14 O9 K1 115.5(2) . . ?
Mn1 O9 K1 121.67(12) . . ?
C17 O10 Mn1 114.0(2) . . ?
C17 O10 K3 125.4(2) . 1_545 ?
Mn1 O10 K3 103.78(11) . 1_545 ?
C20 O11 Mn1 113.9(2) . . ?
C20 O11 K3 125.4(2) . 1_545 ?
Mn1 O11 K3 101.29(11) . 1_545 ?
C23 O12 Mn1 116.6(2) . . ?
K1 O13 K2 106.55(12) . . ?
K1 O13 H13A 81.6 . . ?
K2 O13 H13A 122.6 . . ?
K1 O13 H13B 111.1 . . ?
K2 O13 H13B 123.2 . . ?
H13A O13 H13B 103.9 . . ?
K1 O14 K2 108.16(12) . . ?
K1 O14 H14A 110.5 . . ?
K2 O14 H14A 103.1 . . ?
K1 O14 H14B 116.0 . . ?
K2 O14 H14B 118.1 . . ?
H14A O14 H14B 99.7 . . ?
Mn1 O15 H15A 109.7 . . ?
Mn1 O15 H15B 109.9 . . ?
H15A O15 H15B 104.0 . . ?
K2 O16 H16A 110.3 . . ?
K2 O16 H16B 110.5 . . ?
H16A O16 H16B 103.5 . . ?
H17A O17 H17B 100(5) . . ?
C35 O19 Mn3 116.6(2) . . ?
C35 O19 K2 128.3(2) . . ?
Mn3 O19 K2 100.76(11) . . ?
K3 O20 H20A 109.8 . . ?
K3 O20 H20B 110.0 . . ?
H20A O20 H20B 103.9 . . ?
K1 O21 H21A 110.2 . . ?
K1 O21 H21B 110.6 . . ?
H21A O21 H21B 103.5 . . ?
Mn2 O22 H22A 111.0 . . ?
Mn2 O22 H22B 110.5 . . ?
H22A O22 H22B 103.1 . . ?
F50 C1 F49 105.3(3) . . ?
F50 C1 F51 108.3(3) . . ?
F49 C1 F51 107.2(3) . . ?
F50 C1 C2 111.9(3) . . ?
F49 C1 C2 110.3(3) . . ?
F51 C1 C2 113.5(3) . . ?
O2 C2 C1 106.6(3) . . ?
O2 C2 C3 107.5(3) . . ?
C1 C2 C3 106.7(3) . . ?
O2 C2 C5 106.1(3) . . ?
C1 C2 C5 113.6(3) . . ?
C3 C2 C5 115.9(3) . . ?
F54 C3 F53 107.9(4) . . ?
F54 C3 F52 107.2(3) . . ?
F53 C3 F52 105.6(3) . . ?
F54 C3 C2 113.6(3) . . ?
F53 C3 C2 111.3(3) . . ?
F52 C3 C2 110.9(3) . . ?
F57 C4 F56 107.3(3) . . ?
F57 C4 F55 108.5(3) . . ?
F56 C4 F55 105.3(3) . . ?
F57 C4 C5 114.9(3) . . ?
F56 C4 C5 110.8(3) . . ?
F55 C4 C5 109.5(3) . . ?
O1 C5 C4 105.5(3) . . ?
O1 C5 C6 107.5(3) . . ?
C4 C5 C6 107.4(3) . . ?
O1 C5 C2 106.3(3) . . ?
C4 C5 C2 112.7(3) . . ?
C6 C5 C2 116.7(3) . . ?
F60 C6 F59 108.0(4) . . ?
F60 C6 F58 106.5(4) . . ?
F59 C6 F58 107.5(4) . . ?
F60 C6 C5 111.9(3) . . ?
F59 C6 C5 111.8(3) . . ?
F58 C6 C5 110.9(4) . . ?
F67 C7 F69 107.8(4) . . ?
F67 C7 F68 108.1(4) . . ?
F69 C7 F68 105.8(4) . . ?
F67 C7 C8 112.9(4) . . ?
F69 C7 C8 111.4(3) . . ?
F68 C7 C8 110.5(4) . . ?
O4 C8 C7 108.0(3) . . ?
O4 C8 C9 105.8(3) . . ?
C7 C8 C9 107.4(3) . . ?
O4 C8 C11 106.4(3) . . ?
C7 C8 C11 116.8(3) . . ?
C9 C8 C11 111.8(3) . . ?
F65 C9 F66 107.3(3) . . ?
F65 C9 F64 108.3(4) . . ?
F66 C9 F64 105.6(4) . . ?
F65 C9 C8 113.3(4) . . ?
F66 C9 C8 110.8(4) . . ?
F64 C9 C8 111.1(3) . . ?
F61 C10 F63 108.1(3) . . ?
F61 C10 F62 106.1(3) . . ?
F63 C10 F62 107.6(4) . . ?
F61 C10 C11 110.4(3) . . ?
F63 C10 C11 112.9(3) . . ?
F62 C10 C11 111.4(3) . . ?
O3 C11 C12 107.1(3) . . ?
O3 C11 C10 107.6(3) . . ?
C12 C11 C10 106.1(3) . . ?
O3 C11 C8 105.9(3) . . ?
C12 C11 C8 113.3(3) . . ?
C10 C11 C8 116.3(3) . . ?
F71 C12 F70 107.8(3) . . ?
F71 C12 F72 105.6(3) . . ?
F70 C12 F72 107.6(3) . . ?
F71 C12 C11 112.1(3) . . ?
F70 C12 C11 113.1(3) . . ?
F72 C12 C11 110.2(3) . . ?
F12 C13 F10 107.7(4) . . ?
F12 C13 F11 108.1(4) . . ?
F10 C13 F11 106.2(4) . . ?
F12 C13 C14 112.6(4) . . ?
F10 C13 C14 110.7(4) . . ?
F11 C13 C14 111.3(4) . . ?
O9 C14 C15 106.8(3) . . ?
O9 C14 C13 107.7(3) . . ?
C15 C14 C13 106.9(3) . . ?
O9 C14 C17 106.8(3) . . ?
C15 C14 C17 112.7(3) . . ?
C13 C14 C17 115.5(3) . . ?
F9 C15 F7 107.7(3) . . ?
F9 C15 F8 108.4(4) . . ?
F7 C15 F8 105.4(3) . . ?
F9 C15 C14 113.0(4) . . ?
F7 C15 C14 110.4(4) . . ?
F8 C15 C14 111.6(3) . . ?
F2 C16 F1 108.7(4) . . ?
F2 C16 F3 106.8(4) . . ?
F1 C16 F3 105.3(4) . . ?
F2 C16 C17 114.2(4) . . ?
F1 C16 C17 111.1(3) . . ?
F3 C16 C17 110.3(3) . . ?
O10 C17 C18 107.0(3) . . ?
O10 C17 C16 105.3(3) . . ?
C18 C17 C16 107.2(3) . . ?
O10 C17 C14 106.7(3) . . ?
C18 C17 C14 117.9(3) . . ?
C16 C17 C14 112.0(3) . . ?
F5 C18 F4 107.6(3) . . ?
F5 C18 F6 107.8(3) . . ?
F4 C18 F6 106.2(3) . . ?
F5 C18 C17 112.5(3) . . ?
F4 C18 C17 110.7(3) . . ?
F6 C18 C17 111.8(3) . . ?
F44 C19 F45 109.0(3) . . ?
F44 C19 F43 106.9(3) . . ?
F45 C19 F43 104.9(4) . . ?
F44 C19 C20 114.6(4) . . ?
F45 C19 C20 110.6(3) . . ?
F43 C19 C20 110.4(3) . . ?
O11 C20 C19 105.4(3) . . ?
O11 C20 C21 108.2(3) . . ?
C19 C20 C21 107.9(3) . . ?
O11 C20 C23 106.6(3) . . ?
C19 C20 C23 112.0(3) . . ?
C21 C20 C23 116.2(3) . . ?
F42 C21 F40 108.6(4) . . ?
F42 C21 F41 107.2(4) . . ?
F40 C21 F41 106.2(3) . . ?
F42 C21 C20 113.1(3) . . ?
F40 C21 C20 111.2(3) . . ?
F41 C21 C20 110.2(4) . . ?
F47 C22 F48 107.8(3) . . ?
F47 C22 F46 107.5(3) . . ?
F48 C22 F46 106.2(3) . . ?
F47 C22 C23 113.0(3) . . ?
F48 C22 C23 111.4(3) . . ?
F46 C22 C23 110.7(3) . . ?
O12 C23 C22 107.2(3) . . ?
O12 C23 C24 106.6(3) . . ?
C22 C23 C24 106.7(3) . . ?
O12 C23 C20 106.2(3) . . ?
C22 C23 C20 116.4(3) . . ?
C24 C23 C20 113.2(3) . . ?
F39 C24 F37 108.0(3) . . ?
F39 C24 F38 108.5(3) . . ?
F37 C24 F38 105.2(3) . . ?
F39 C24 C23 113.1(3) . . ?
F37 C24 C23 110.3(3) . . ?
F38 C24 C23 111.4(3) . . ?
F34 C25 F36 108.3(3) . . ?
F34 C25 F35 108.4(3) . . ?
F36 C25 F35 105.1(3) . . ?
F34 C25 C26 113.3(4) . . ?
F36 C25 C26 110.3(3) . . ?
F35 C25 C26 111.1(3) . . ?
O7 C26 C27 108.2(3) . . ?
O7 C26 C25 106.5(3) . . ?
C27 C26 C25 106.9(3) . . ?
O7 C26 C29 105.6(3) . . ?
C27 C26 C29 116.3(3) . . ?
C25 C26 C29 112.8(3) . . ?
F33 C27 F31 108.0(4) . . ?
F33 C27 F32 106.8(4) . . ?
F31 C27 F32 106.2(4) . . ?
F33 C27 C26 113.5(3) . . ?
F31 C27 C26 111.4(3) . . ?
F32 C27 C26 110.6(4) . . ?
F30 C28 F28 108.0(3) . . ?
F30 C28 F29 107.4(3) . . ?
F28 C28 F29 106.2(3) . . ?
F30 C28 C29 112.7(3) . . ?
F28 C28 C29 111.7(3) . . ?
F29 C28 C29 110.7(3) . . ?
O8 C29 C28 107.4(3) . . ?
O8 C29 C30 106.2(3) . . ?
C28 C29 C30 107.8(3) . . ?
O8 C29 C26 106.6(3) . . ?
C28 C29 C26 116.4(3) . . ?
C30 C29 C26 111.9(3) . . ?
F26 C30 F25 107.3(3) . . ?
F26 C30 F27 108.4(3) . . ?
F25 C30 F27 105.5(4) . . ?
F26 C30 C29 113.8(3) . . ?
F25 C30 C29 110.3(3) . . ?
F27 C30 C29 111.0(3) . . ?
F23 C31 F22 107.2(3) . . ?
F23 C31 F24 108.3(4) . . ?
F22 C31 F24 105.6(3) . . ?
F23 C31 C32 114.8(3) . . ?
F22 C31 C32 110.6(4) . . ?
F24 C31 C32 109.9(3) . . ?
O6 C32 C31 105.6(3) . . ?
O6 C32 C33 107.3(3) . . ?
C31 C32 C33 108.2(3) . . ?
O6 C32 C35 106.4(3) . . ?
C31 C32 C35 111.7(3) . . ?
C33 C32 C35 116.9(3) . . ?
F20 C33 F19 108.3(4) . . ?
F20 C33 F21 106.2(4) . . ?
F19 C33 F21 107.5(4) . . ?
F20 C33 C32 111.3(3) . . ?
F19 C33 C32 112.5(3) . . ?
F21 C33 C32 110.8(4) . . ?
F13 C34 F15 108.2(3) . . ?
F13 C34 F14 106.2(3) . . ?
F15 C34 F14 106.9(3) . . ?
F13 C34 C35 111.2(3) . . ?
F15 C34 C35 113.1(3) . . ?
F14 C34 C35 110.9(3) . . ?
O19 C35 C36 106.7(3) . . ?
O19 C35 C34 107.2(3) . . ?
C36 C35 C34 106.6(3) . . ?
O19 C35 C32 106.2(3) . . ?
C36 C35 C32 113.4(3) . . ?
C34 C35 C32 116.0(3) . . ?
F17 C36 F16 108.0(3) . . ?
F17 C36 F18 108.3(3) . . ?
F16 C36 F18 104.9(3) . . ?
F17 C36 C35 113.3(3) . . ?
F16 C36 C35 110.8(3) . . ?
F18 C36 C35 111.1(3) . . ?
H18A O18 H18B 104(5) . . ?

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
O3 Mn2 O1 C5 43.0(7) . . . . ?
O2 Mn2 O1 C5 -20.2(3) . . . . ?
O4 Mn2 O1 C5 144.5(3) . . . . ?
O22 Mn2 O1 C5 -122.5(3) . . . . ?
K1 Mn2 O1 C5 -51.8(3) . . . . ?
O1 Mn2 O2 C2 -4.4(3) . . . . ?
O3 Mn2 O2 C2 -172.9(3) . . . . ?
O4 Mn2 O2 C2 -107.3(5) . . . . ?
O22 Mn2 O2 C2 83.0(3) . . . . ?
K1 Mn2 O2 C2 143.9(3) . . . . ?
O1 Mn2 O2 K1 -148.35(12) . . . . ?
O3 Mn2 O2 K1 43.16(11) . . . . ?
O4 Mn2 O2 K1 108.8(4) . . . . ?
O22 Mn2 O2 K1 -60.88(11) . . . . ?
O1 Mn2 O3 C11 112.5(6) . . . . ?
O2 Mn2 O3 C11 175.1(3) . . . . ?
O4 Mn2 O3 C11 9.4(3) . . . . ?
O22 Mn2 O3 C11 -82.5(3) . . . . ?
K1 Mn2 O3 C11 -143.3(3) . . . . ?
O1 Mn2 O3 K1 -104.3(5) . . . . ?
O2 Mn2 O3 K1 -41.63(11) . . . . ?
O4 Mn2 O3 K1 152.62(11) . . . . ?
O22 Mn2 O3 K1 60.76(11) . . . . ?
O1 Mn2 O4 C8 -152.0(3) . . . . ?
O3 Mn2 O4 C8 15.3(3) . . . . ?
O2 Mn2 O4 C8 -51.0(6) . . . . ?
O22 Mn2 O4 C8 118.9(3) . . . . ?
K1 Mn2 O4 C8 45.1(3) . . . . ?
O19 Mn3 O6 C32 20.5(3) . . . . ?
O8 Mn3 O6 C32 -146.7(3) . . . . ?
O7 Mn3 O6 C32 -49.0(5) . . . . ?
O5 Mn3 O6 C32 122.6(3) . . . . ?
K2 Mn3 O6 C32 -14.7(3) . . . . ?
O19 Mn3 O7 C26 -178.1(3) . . . . ?
O8 Mn3 O7 C26 -9.8(3) . . . . ?
O6 Mn3 O7 C26 -109.3(5) . . . . ?
O5 Mn3 O7 C26 79.4(3) . . . . ?
K2 Mn3 O7 C26 -151.3(3) . . . . ?
O19 Mn3 O7 K2 -26.79(12) . . . . ?
O8 Mn3 O7 K2 141.51(12) . . . . ?
O6 Mn3 O7 K2 42.0(5) . . . . ?
O5 Mn3 O7 K2 -129.28(11) . . . . ?
O19 Mn3 O8 C29 50.2(6) . . . . ?
O7 Mn3 O8 C29 -14.8(3) . . . . ?
O6 Mn3 O8 C29 148.9(2) . . . . ?
O5 Mn3 O8 C29 -121.9(3) . . . . ?
K2 Mn3 O8 C29 16.7(3) . . . . ?
O12 Mn1 O9 C14 172.4(3) . . . . ?
O11 Mn1 O9 C14 93.8(6) . . . . ?
O10 Mn1 O9 C14 6.4(3) . . . . ?
O15 Mn1 O9 C14 -83.0(3) . . . . ?
K3 Mn1 O9 C14 27.1(3) 1_545 . . . ?
O12 Mn1 O9 K1 23.04(15) . . . . ?
O11 Mn1 O9 K1 -55.5(6) . . . . ?
O10 Mn1 O9 K1 -142.97(15) . . . . ?
O15 Mn1 O9 K1 127.66(13) . . . . ?
K3 Mn1 O9 K1 -122.28(10) 1_545 . . . ?
O12 Mn1 O10 C17 -63.2(6) . . . . ?
O11 Mn1 O10 C17 -149.0(3) . . . . ?
O9 Mn1 O10 C17 17.4(3) . . . . ?
O15 Mn1 O10 C17 121.3(3) . . . . ?
K3 Mn1 O10 C17 -139.7(3) 1_545 . . . ?
O12 Mn1 O10 K3 76.5(5) . . . 1_545 ?
O11 Mn1 O10 K3 -9.32(12) . . . 1_545 ?
O9 Mn1 O10 K3 157.11(13) . . . 1_545 ?
O15 Mn1 O10 K3 -99.07(11) . . . 1_545 ?
O12 Mn1 O11 C20 -19.5(3) . . . . ?
O9 Mn1 O11 C20 60.1(6) . . . . ?
O10 Mn1 O11 C20 146.3(3) . . . . ?
O15 Mn1 O11 C20 -123.0(3) . . . . ?
K3 Mn1 O11 C20 137.3(3) 1_545 . . . ?
O12 Mn1 O11 K3 -156.82(12) . . . 1_545 ?
O9 Mn1 O11 K3 -77.3(5) . . . 1_545 ?
O10 Mn1 O11 K3 8.99(12) . . . 1_545 ?
O15 Mn1 O11 K3 99.62(11) . . . 1_545 ?
O11 Mn1 O12 C23 -4.2(3) . . . . ?
O9 Mn1 O12 C23 -170.9(3) . . . . ?
O10 Mn1 O12 C23 -91.2(5) . . . . ?
O15 Mn1 O12 C23 84.2(3) . . . . ?
K3 Mn1 O12 C23 -26.5(3) 1_545 . . . ?
O8 Mn3 O19 C35 104.2(6) . . . . ?
O7 Mn3 O19 C35 168.7(3) . . . . ?
O6 Mn3 O19 C35 3.9(3) . . . . ?
O5 Mn3 O19 C35 -83.9(3) . . . . ?
K2 Mn3 O19 C35 143.1(3) . . . . ?
O8 Mn3 O19 K2 -38.9(6) . . . . ?
O7 Mn3 O19 K2 25.56(11) . . . . ?
O6 Mn3 O19 K2 -139.19(12) . . . . ?
O5 Mn3 O19 K2 133.02(10) . . . . ?
K1 F49 C1 F50 -73.2(4) . . . . ?
K1 F49 C1 F51 171.6(2) . . . . ?
K1 F49 C1 C2 47.6(4) . . . . ?
Mn2 O2 C2 C1 -98.2(3) . . . . ?
K1 O2 C2 C1 31.7(4) . . . . ?
Mn2 O2 C2 C3 147.7(3) . . . . ?
K1 O2 C2 C3 -82.4(4) . . . . ?
Mn2 O2 C2 C5 23.2(4) . . . . ?
K1 O2 C2 C5 153.1(2) . . . . ?
F50 C1 C2 O2 69.5(4) . . . . ?
F49 C1 C2 O2 -47.3(4) . . . . ?
F51 C1 C2 O2 -167.6(3) . . . . ?
F50 C1 C2 C3 -175.9(3) . . . . ?
F49 C1 C2 C3 67.3(4) . . . . ?
F51 C1 C2 C3 -53.0(4) . . . . ?
F50 C1 C2 C5 -47.0(5) . . . . ?
F49 C1 C2 C5 -163.8(3) . . . . ?
F51 C1 C2 C5 75.9(4) . . . . ?
O2 C2 C3 F54 -173.3(3) . . . . ?
C1 C2 C3 F54 72.6(4) . . . . ?
C5 C2 C3 F54 -55.0(5) . . . . ?
O2 C2 C3 F53 -51.3(4) . . . . ?
C1 C2 C3 F53 -165.4(3) . . . . ?
C5 C2 C3 F53 67.0(4) . . . . ?
O2 C2 C3 F52 65.9(4) . . . . ?
C1 C2 C3 F52 -48.2(4) . . . . ?
C5 C2 C3 F52 -175.7(3) . . . . ?
Mn2 O1 C5 C4 -84.2(3) . . . . ?
Mn2 O1 C5 C6 161.4(3) . . . . ?
Mn2 O1 C5 C2 35.7(3) . . . . ?
F57 C4 C5 O1 -172.1(3) . . . . ?
F56 C4 C5 O1 -50.2(4) . . . . ?
F55 C4 C5 O1 65.5(4) . . . . ?
F57 C4 C5 C6 -57.6(4) . . . . ?
F56 C4 C5 C6 64.3(4) . . . . ?
F55 C4 C5 C6 180.0(3) . . . . ?
F57 C4 C5 C2 72.3(4) . . . . ?
F56 C4 C5 C2 -165.8(3) . . . . ?
F55 C4 C5 C2 -50.1(4) . . . . ?
O2 C2 C5 O1 -36.9(4) . . . . ?
C1 C2 C5 O1 79.9(4) . . . . ?
C3 C2 C5 O1 -156.1(3) . . . . ?
O2 C2 C5 C4 78.2(4) . . . . ?
C1 C2 C5 C4 -165.0(3) . . . . ?
C3 C2 C5 C4 -40.9(5) . . . . ?
O2 C2 C5 C6 -156.8(3) . . . . ?
C1 C2 C5 C6 -40.0(5) . . . . ?
C3 C2 C5 C6 84.1(4) . . . . ?
O1 C5 C6 F60 -55.2(4) . . . . ?
C4 C5 C6 F60 -168.3(3) . . . . ?
C2 C5 C6 F60 64.0(5) . . . . ?
O1 C5 C6 F59 -176.5(3) . . . . ?
C4 C5 C6 F59 70.3(4) . . . . ?
C2 C5 C6 F59 -57.3(5) . . . . ?
O1 C5 C6 F58 63.5(4) . . . . ?
C4 C5 C6 F58 -49.6(4) . . . . ?
C2 C5 C6 F58 -177.2(3) . . . . ?
Mn2 O4 C8 C7 -158.0(3) . . . . ?
Mn2 O4 C8 C9 87.2(3) . . . . ?
Mn2 O4 C8 C11 -31.9(4) . . . . ?
F67 C7 C8 O4 174.2(3) . . . . ?
F69 C7 C8 O4 52.7(4) . . . . ?
F68 C7 C8 O4 -64.7(4) . . . . ?
F67 C7 C8 C9 -72.1(4) . . . . ?
F69 C7 C8 C9 166.4(3) . . . . ?
F68 C7 C8 C9 49.0(5) . . . . ?
F67 C7 C8 C11 54.4(5) . . . . ?
F69 C7 C8 C11 -67.1(4) . . . . ?
F68 C7 C8 C11 175.6(3) . . . . ?
O4 C8 C9 F65 169.8(3) . . . . ?
C7 C8 C9 F65 54.6(5) . . . . ?
C11 C8 C9 F65 -74.8(4) . . . . ?
O4 C8 C9 F66 49.1(4) . . . . ?
C7 C8 C9 F66 -66.0(4) . . . . ?
C11 C8 C9 F66 164.5(3) . . . . ?
O4 C8 C9 F64 -68.0(4) . . . . ?
C7 C8 C9 F64 176.8(3) . . . . ?
C11 C8 C9 F64 47.4(4) . . . . ?
Mn2 O3 C11 C12 94.2(3) . . . . ?
K1 O3 C11 C12 -33.0(4) . . . . ?
Mn2 O3 C11 C10 -152.1(3) . . . . ?
K1 O3 C11 C10 80.7(4) . . . . ?
Mn2 O3 C11 C8 -27.1(4) . . . . ?
K1 O3 C11 C8 -154.3(2) . . . . ?
F61 C10 C11 O3 -67.8(4) . . . . ?
F63 C10 C11 O3 171.0(3) . . . . ?
F62 C10 C11 O3 49.8(4) . . . . ?
F61 C10 C11 C12 46.5(4) . . . . ?
F63 C10 C11 C12 -74.6(4) . . . . ?
F62 C10 C11 C12 164.1(3) . . . . ?
F61 C10 C11 C8 173.6(3) . . . . ?
F63 C10 C11 C8 52.5(5) . . . . ?
F62 C10 C11 C8 -68.8(5) . . . . ?
O4 C8 C11 O3 36.6(4) . . . . ?
C7 C8 C11 O3 157.2(3) . . . . ?
C9 C8 C11 O3 -78.5(4) . . . . ?
O4 C8 C11 C12 -80.5(4) . . . . ?
C7 C8 C11 C12 40.1(5) . . . . ?
C9 C8 C11 C12 164.5(3) . . . . ?
O4 C8 C11 C10 156.1(3) . . . . ?
C7 C8 C11 C10 -83.3(4) . . . . ?
C9 C8 C11 C10 41.0(5) . . . . ?
K1 F72 C12 F71 76.8(4) . . . . ?
K1 F72 C12 F70 -168.2(2) . . . . ?
K1 F72 C12 C11 -44.5(4) . . . . ?
O3 C11 C12 F71 -71.9(4) . . . . ?
C10 C11 C12 F71 173.4(3) . . . . ?
C8 C11 C12 F71 44.5(5) . . . . ?
O3 C11 C12 F70 165.9(3) . . . . ?
C10 C11 C12 F70 51.2(4) . . . . ?
C8 C11 C12 F70 -77.7(4) . . . . ?
O3 C11 C12 F72 45.4(4) . . . . ?
C10 C11 C12 F72 -69.3(4) . . . . ?
C8 C11 C12 F72 161.8(3) . . . . ?
K1 F10 C13 F12 -147.9(3) . . . . ?
K1 F10 C13 F11 -32.3(3) . . . . ?
K1 F10 C13 C14 88.7(3) . . . . ?
K1 F11 C13 F12 156.2(3) . . . . ?
K1 F11 C13 F10 40.9(4) . . . . ?
K1 F11 C13 C14 -79.7(4) . . . . ?
Mn1 O9 C14 C15 96.3(3) . . . . ?
K1 O9 C14 C15 -112.4(3) . . . . ?
Mn1 O9 C14 C13 -149.1(3) . . . . ?
K1 O9 C14 C13 2.2(4) . . . . ?
Mn1 O9 C14 C17 -24.5(4) . . . . ?
K1 O9 C14 C17 126.8(2) . . . . ?
F12 C13 C14 O9 168.5(4) . . . . ?
F10 C13 C14 O9 -71.0(5) . . . . ?
F11 C13 C14 O9 46.9(5) . . . . ?
F12 C13 C14 C15 -77.1(5) . . . . ?
F10 C13 C14 C15 43.5(5) . . . . ?
F11 C13 C14 C15 161.4(4) . . . . ?
F12 C13 C14 C17 49.2(5) . . . . ?
F10 C13 C14 C17 169.8(3) . . . . ?
F11 C13 C14 C17 -72.3(5) . . . . ?
K2 F7 C15 F9 169.2(3) . . . . ?
K2 F7 C15 F8 53.7(6) . . . . ?
K2 F7 C15 C14 -67.0(5) . . . . ?
O9 C14 C15 F9 168.2(3) . . . . ?
C13 C14 C15 F9 53.1(4) . . . . ?
C17 C14 C15 F9 -74.9(4) . . . . ?
O9 C14 C15 F7 47.5(4) . . . . ?
C13 C14 C15 F7 -67.6(4) . . . . ?
C17 C14 C15 F7 164.5(3) . . . . ?
O9 C14 C15 F8 -69.3(4) . . . . ?
C13 C14 C15 F8 175.6(3) . . . . ?
C17 C14 C15 F8 47.6(4) . . . . ?
K3 F3 C16 F2 -160.5(2) 1_545 . . . ?
K3 F3 C16 F1 84.0(3) 1_545 . . . ?
K3 F3 C16 C17 -35.9(4) 1_545 . . . ?
Mn1 O10 C17 C18 -160.1(2) . . . . ?
K3 O10 C17 C18 70.3(4) 1_545 . . . ?
Mn1 O10 C17 C16 86.0(3) . . . . ?
K3 O10 C17 C16 -43.5(4) 1_545 . . . ?
Mn1 O10 C17 C14 -33.1(4) . . . . ?
K3 O10 C17 C14 -162.7(2) 1_545 . . . ?
F2 C16 C17 O10 167.5(3) . . . . ?
F1 C16 C17 O10 -69.2(4) . . . . ?
F3 C16 C17 O10 47.2(4) . . . . ?
F2 C16 C17 C18 53.8(5) . . . . ?
F1 C16 C17 C18 177.2(3) . . . . ?
F3 C16 C17 C18 -66.5(4) . . . . ?
F2 C16 C17 C14 -77.0(4) . . . . ?
F1 C16 C17 C14 46.3(5) . . . . ?
F3 C16 C17 C14 162.7(3) . . . . ?
O9 C14 C17 O10 36.1(4) . . . . ?
C15 C14 C17 O10 -80.8(4) . . . . ?
C13 C14 C17 O10 155.9(3) . . . . ?
O9 C14 C17 C18 156.3(3) . . . . ?
C15 C14 C17 C18 39.4(5) . . . . ?
C13 C14 C17 C18 -83.9(4) . . . . ?
O9 C14 C17 C16 -78.6(4) . . . . ?
C15 C14 C17 C16 164.5(3) . . . . ?
C13 C14 C17 C16 41.2(5) . . . . ?
O10 C17 C18 F5 176.0(3) . . . . ?
C16 C17 C18 F5 -71.5(4) . . . . ?
C14 C17 C18 F5 55.9(5) . . . . ?
O10 C17 C18 F4 -63.6(4) . . . . ?
C16 C17 C18 F4 48.9(4) . . . . ?
C14 C17 C18 F4 176.3(3) . . . . ?
O10 C17 C18 F6 54.6(4) . . . . ?
C16 C17 C18 F6 167.1(3) . . . . ?
C14 C17 C18 F6 -65.5(5) . . . . ?
K3 F43 C19 F44 166.8(2) 1_545 . . . ?
K3 F43 C19 F45 -77.6(4) 1_545 . . . ?
K3 F43 C19 C20 41.6(4) 1_545 . . . ?
Mn1 O11 C20 C19 -84.6(3) . . . . ?
K3 O11 C20 C19 40.8(4) 1_545 . . . ?
Mn1 O11 C20 C21 160.2(3) . . . . ?
K3 O11 C20 C21 -74.4(4) 1_545 . . . ?
Mn1 O11 C20 C23 34.6(4) . . . . ?
K3 O11 C20 C23 159.9(2) 1_545 . . . ?
F44 C19 C20 O11 -170.2(3) . . . . ?
F45 C19 C20 O11 66.2(4) . . . . ?
F43 C19 C20 O11 -49.5(4) . . . . ?
F44 C19 C20 C21 -54.8(5) . . . . ?
F45 C19 C20 C21 -178.4(3) . . . . ?
F43 C19 C20 C21 65.9(4) . . . . ?
F44 C19 C20 C23 74.3(4) . . . . ?
F45 C19 C20 C23 -49.3(4) . . . . ?
F43 C19 C20 C23 -165.0(3) . . . . ?
O11 C20 C21 F42 -173.7(4) . . . . ?
C19 C20 C21 F42 72.8(5) . . . . ?
C23 C20 C21 F42 -53.9(5) . . . . ?
O11 C20 C21 F40 -51.2(5) . . . . ?
C19 C20 C21 F40 -164.8(3) . . . . ?
C23 C20 C21 F40 68.6(5) . . . . ?
O11 C20 C21 F41 66.3(4) . . . . ?
C19 C20 C21 F41 -47.2(4) . . . . ?
C23 C20 C21 F41 -173.9(3) . . . . ?
Mn1 O12 C23 C22 147.5(3) . . . . ?
Mn1 O12 C23 C24 -98.5(3) . . . . ?
Mn1 O12 C23 C20 22.5(4) . . . . ?
F47 C22 C23 O12 -173.1(3) . . . . ?
F48 C22 C23 O12 -51.6(4) . . . . ?
F46 C22 C23 O12 66.3(4) . . . . ?
F47 C22 C23 C24 73.0(4) . . . . ?
F48 C22 C23 C24 -165.5(3) . . . . ?
F46 C22 C23 C24 -47.5(4) . . . . ?
F47 C22 C23 C20 -54.4(5) . . . . ?
F48 C22 C23 C20 67.0(4) . . . . ?
F46 C22 C23 C20 -175.0(3) . . . . ?
O11 C20 C23 O12 -35.6(4) . . . . ?
C19 C20 C23 O12 79.2(4) . . . . ?
C21 C20 C23 O12 -156.2(3) . . . . ?
O11 C20 C23 C22 -154.8(3) . . . . ?
C19 C20 C23 C22 -40.0(5) . . . . ?
C21 C20 C23 C22 84.5(4) . . . . ?
O11 C20 C23 C24 81.0(4) . . . . ?
C19 C20 C23 C24 -164.3(3) . . . . ?
C21 C20 C23 C24 -39.7(5) . . . . ?
O12 C23 C24 F39 -168.1(3) . . . . ?
C22 C23 C24 F39 -53.8(4) . . . . ?
C20 C23 C24 F39 75.6(4) . . . . ?
O12 C23 C24 F37 -47.1(4) . . . . ?
C22 C23 C24 F37 67.3(4) . . . . ?
C20 C23 C24 F37 -163.4(3) . . . . ?
O12 C23 C24 F38 69.4(4) . . . . ?
C22 C23 C24 F38 -176.2(3) . . . . ?
C20 C23 C24 F38 -46.9(4) . . . . ?
Mn3 O7 C26 C27 152.3(3) . . . . ?
K2 O7 C26 C27 10.5(5) . . . . ?
Mn3 O7 C26 C25 -93.1(3) . . . . ?
K2 O7 C26 C25 125.2(3) . . . . ?
Mn3 O7 C26 C29 27.1(4) . . . . ?
K2 O7 C26 C29 -114.6(3) . . . . ?
F34 C25 C26 O7 -167.9(3) . . . . ?
F36 C25 C26 O7 -46.3(4) . . . . ?
F35 C25 C26 O7 69.8(4) . . . . ?
F34 C25 C26 C27 -52.4(5) . . . . ?
F36 C25 C26 C27 69.1(4) . . . . ?
F35 C25 C26 C27 -174.7(3) . . . . ?
F34 C25 C26 C29 76.7(4) . . . . ?
F36 C25 C26 C29 -161.8(3) . . . . ?
F35 C25 C26 C29 -45.7(4) . . . . ?
K2 F31 C27 F33 179.8(2) . . . . ?
K2 F31 C27 F32 -66.0(3) . . . . ?
K2 F31 C27 C26 54.5(4) . . . . ?
O7 C26 C27 F33 -166.1(4) . . . . ?
C25 C26 C27 F33 79.5(5) . . . . ?
C29 C26 C27 F33 -47.5(5) . . . . ?
O7 C26 C27 F31 -43.9(5) . . . . ?
C25 C26 C27 F31 -158.3(4) . . . . ?
C29 C26 C27 F31 74.7(5) . . . . ?
O7 C26 C27 F32 73.9(4) . . . . ?
C25 C26 C27 F32 -40.5(4) . . . . ?
C29 C26 C27 F32 -167.5(3) . . . . ?
Mn3 O8 C29 C28 156.7(2) . . . . ?
Mn3 O8 C29 C30 -88.2(3) . . . . ?
Mn3 O8 C29 C26 31.3(3) . . . . ?
F30 C28 C29 O8 -171.4(3) . . . . ?
F28 C28 C29 O8 -49.7(4) . . . . ?
F29 C28 C29 O8 68.3(4) . . . . ?
F30 C28 C29 C30 74.5(4) . . . . ?
F28 C28 C29 C30 -163.8(3) . . . . ?
F29 C28 C29 C30 -45.8(4) . . . . ?
F30 C28 C29 C26 -52.2(5) . . . . ?
F28 C28 C29 C26 69.5(4) . . . . ?
F29 C28 C29 C26 -172.4(3) . . . . ?
O7 C26 C29 O8 -36.4(4) . . . . ?
C27 C26 C29 O8 -156.3(3) . . . . ?
C25 C26 C29 O8 79.6(4) . . . . ?
O7 C26 C29 C28 -156.1(3) . . . . ?
C27 C26 C29 C28 84.0(4) . . . . ?
C25 C26 C29 C28 -40.1(5) . . . . ?
O7 C26 C29 C30 79.4(4) . . . . ?
C27 C26 C29 C30 -40.6(5) . . . . ?
C25 C26 C29 C30 -164.6(3) . . . . ?
O8 C29 C30 F26 -167.8(3) . . . . ?
C28 C29 C30 F26 -53.0(5) . . . . ?
C26 C29 C30 F26 76.2(4) . . . . ?
O8 C29 C30 F25 -47.1(4) . . . . ?
C28 C29 C30 F25 67.7(4) . . . . ?
C26 C29 C30 F25 -163.1(3) . . . . ?
O8 C29 C30 F27 69.5(4) . . . . ?
C28 C29 C30 F27 -175.7(3) . . . . ?
C26 C29 C30 F27 -46.5(4) . . . . ?
Mn3 O6 C32 C31 83.2(3) . . . . ?
Mn3 O6 C32 C33 -161.5(3) . . . . ?
Mn3 O6 C32 C35 -35.7(3) . . . . ?
F23 C31 C32 O6 171.9(3) . . . . ?
F22 C31 C32 O6 50.4(4) . . . . ?
F24 C31 C32 O6 -65.8(4) . . . . ?
F23 C31 C32 C33 57.3(5) . . . . ?
F22 C31 C32 C33 -64.3(4) . . . . ?
F24 C31 C32 C33 179.5(3) . . . . ?
F23 C31 C32 C35 -72.8(4) . . . . ?
F22 C31 C32 C35 165.7(3) . . . . ?
F24 C31 C32 C35 49.5(4) . . . . ?
O6 C32 C33 F20 53.6(4) . . . . ?
C31 C32 C33 F20 167.2(3) . . . . ?
C35 C32 C33 F20 -65.6(4) . . . . ?
O6 C32 C33 F19 175.3(3) . . . . ?
C31 C32 C33 F19 -71.1(4) . . . . ?
C35 C32 C33 F19 56.1(5) . . . . ?
O6 C32 C33 F21 -64.3(4) . . . . ?
C31 C32 C33 F21 49.2(4) . . . . ?
C35 C32 C33 F21 176.4(3) . . . . ?
K2 F13 C34 F15 177.3(2) . . . . ?
K2 F13 C34 F14 62.8(3) . . . . ?
K2 F13 C34 C35 -58.0(3) . . . . ?
Mn3 O19 C35 C36 98.7(3) . . . . ?
K2 O19 C35 C36 -130.0(3) . . . . ?
Mn3 O19 C35 C34 -147.4(2) . . . . ?
K2 O19 C35 C34 -16.1(4) . . . . ?
Mn3 O19 C35 C32 -22.7(4) . . . . ?
K2 O19 C35 C32 108.6(3) . . . . ?
F13 C34 C35 O19 48.5(4) . . . . ?
F15 C34 C35 O19 170.4(3) . . . . ?
F14 C34 C35 O19 -69.4(4) . . . . ?
F13 C34 C35 C36 162.5(3) . . . . ?
F15 C34 C35 C36 -75.5(4) . . . . ?
F14 C34 C35 C36 44.6(4) . . . . ?
F13 C34 C35 C32 -70.1(4) . . . . ?
F15 C34 C35 C32 51.9(5) . . . . ?
F14 C34 C35 C32 172.0(3) . . . . ?
O6 C32 C35 O19 36.7(4) . . . . ?
C31 C32 C35 O19 -78.1(4) . . . . ?
C33 C32 C35 O19 156.4(3) . . . . ?
O6 C32 C35 C36 -80.3(4) . . . . ?
C31 C32 C35 C36 164.9(3) . . . . ?
C33 C32 C35 C36 39.5(5) . . . . ?
O6 C32 C35 C34 155.7(3) . . . . ?
C31 C32 C35 C34 40.9(4) . . . . ?
C33 C32 C35 C34 -84.5(4) . . . . ?
O19 C35 C36 F17 168.7(3) . . . . ?
C34 C35 C36 F17 54.3(4) . . . . ?
C32 C35 C36 F17 -74.6(4) . . . . ?
O19 C35 C36 F16 47.2(4) . . . . ?
C34 C35 C36 F16 -67.2(4) . . . . ?
C32 C35 C36 F16 163.9(3) . . . . ?
O19 C35 C36 F18 -69.1(4) . . . . ?
C34 C35 C36 F18 176.6(3) . . . . ?
C32 C35 C36 F18 47.6(5) . . . . ?

_refine_diff_density_max         1.963
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.102


####################################################################### 
# 
# 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_lhd639_0m_a_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 2246389'
loop_
_audit_author_name
_audit_author_address
'Arnold L. Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2023-03-05 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 F24 K Mn O10'
_chemical_formula_sum            'C24 H24 F24 K Mn O10'
_chemical_formula_weight         1022.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5904(5)
_cell_length_b                   11.1918(6)
_cell_length_c                   15.4733(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.621(2)
_cell_angle_gamma                90
_cell_volume                     1774.59(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5858
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.201
_cell_measurement_theta_min      2.692
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0939 before and 0.0735 after correction. The Ratio of minimum to maximum transmission is 0.9256. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15511
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         1.987
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3650
_reflns_number_total             4409
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+2.0092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.000000 1.000000 0.500000 0.01691(12) Uani 1 2 d S T P . .
K1 K 0.500000 0.500000 0.500000 0.02710(18) Uani 1 2 d S T P . .
F1 F 0.59856(14) 0.94003(14) 0.57013(10) 0.0340(3) Uani 1 1 d . . . . .
F2 F 0.63167(14) 0.75171(14) 0.56110(11) 0.0370(4) Uani 1 1 d . . . . .
F3 F 0.61220(14) 0.86375(15) 0.44670(10) 0.0358(4) Uani 1 1 d . . . . .
F4 F 0.81774(18) 0.82845(15) 0.71193(9) 0.0409(4) Uani 1 1 d . . . . .
F5 F 0.79720(17) 1.01443(14) 0.67913(10) 0.0378(4) Uani 1 1 d . . . . .
F6 F 0.98116(15) 0.93104(14) 0.69023(10) 0.0405(4) Uani 1 1 d . . . . .
F7 F 1.01278(16) 0.70345(13) 0.67606(9) 0.0365(4) Uani 1 1 d . . . . .
F8 F 1.00987(15) 0.59427(12) 0.56417(10) 0.0333(3) Uani 1 1 d . . . . .
F9 F 0.83526(15) 0.61584(13) 0.60835(11) 0.0387(4) Uani 1 1 d . . . . .
F10 F 0.81220(18) 0.82503(15) 0.37830(9) 0.0418(4) Uani 1 1 d . . . . .
F11 F 0.74274(16) 0.66370(14) 0.42824(11) 0.0420(4) Uani 1 1 d . . . . .
F12 F 0.93452(18) 0.67183(14) 0.40838(10) 0.0402(4) Uani 1 1 d . . . . .
O1 O 0.83272(15) 0.98607(13) 0.51645(11) 0.0203(3) Uani 1 1 d . . . . .
O2 O 1.01815(14) 0.83967(13) 0.53171(11) 0.0229(3) Uani 1 1 d . . . . .
O3 O 0.35792(15) 0.61692(14) 0.34509(10) 0.0219(3) Uani 1 1 d . . . . .
O4 O 0.51871(16) 0.42296(15) 0.33292(10) 0.0238(3) Uani 1 1 d . . . . .
O5 O 0.69230(16) 0.34139(13) 0.48795(10) 0.0224(3) Uani 1 1 d . . . . .
C1 C 0.81198(19) 0.88345(18) 0.56046(13) 0.0162(4) Uani 1 1 d . . . . .
C2 C 0.6618(2) 0.8591(2) 0.53403(16) 0.0242(5) Uani 1 1 d . . . . .
C3 C 0.8529(2) 0.9124(2) 0.66243(15) 0.0269(5) Uani 1 1 d . . . . .
C4 C 0.9028(2) 0.78256(18) 0.53303(13) 0.0166(4) Uani 1 1 d . . . . .
C5 C 0.8451(3) 0.7346(2) 0.43596(15) 0.0294(5) Uani 1 1 d . . . . .
C6 C 0.9399(2) 0.67262(18) 0.59631(14) 0.0213(4) Uani 1 1 d . . . . .
C7 C 0.2395(2) 0.67022(19) 0.35398(15) 0.0227(4) Uani 1 1 d . . . . .
H7A H 0.173985 0.607495 0.355078 0.027 Uiso 1 1 calc R . . . .
H7B H 0.203813 0.723676 0.302651 0.027 Uiso 1 1 calc R . . . .
C8 C 0.3394(2) 0.5450(2) 0.26693(14) 0.0252(5) Uani 1 1 d . . . . .
H8A H 0.297367 0.592459 0.213427 0.030 Uiso 1 1 calc R . . . .
H8B H 0.282238 0.476223 0.270832 0.030 Uiso 1 1 calc R . . . .
C9 C 0.4695(3) 0.5017(2) 0.25998(14) 0.0275(5) Uani 1 1 d . . . . .
H9A H 0.461010 0.459216 0.202686 0.033 Uiso 1 1 calc R . . . .
H9B H 0.529634 0.570034 0.262400 0.033 Uiso 1 1 calc R . . . .
C10 C 0.6409(2) 0.3724(2) 0.33137(15) 0.0267(5) Uani 1 1 d . . . . .
H10A H 0.708280 0.435627 0.340058 0.032 Uiso 1 1 calc R . . . .
H10B H 0.634901 0.333656 0.272942 0.032 Uiso 1 1 calc R . . . .
C11 C 0.6773(2) 0.2820(2) 0.40468(15) 0.0240(5) Uani 1 1 d . . . . .
H11A H 0.608366 0.220357 0.397228 0.029 Uiso 1 1 calc R . . . .
H11B H 0.760001 0.242175 0.402678 0.029 Uiso 1 1 calc R . . . .
C12 C 0.7320(2) 0.25991(19) 0.56085(16) 0.0239(5) Uani 1 1 d . . . . .
H12A H 0.810945 0.215871 0.555864 0.029 Uiso 1 1 calc R . . . .
H12B H 0.661757 0.201234 0.559998 0.029 Uiso 1 1 calc R . . . .


_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
Mn1 O1 1.8588(15) 3_776 ?
Mn1 O1 1.8588(15) . ?
Mn1 O2 1.8574(14) . ?
Mn1 O2 1.8574(14) 3_776 ?
K1 F2 3.1794(16) 3_666 ?
K1 F2 3.1794(16) . ?
K1 O3 2.8108(15) . ?
K1 O3 2.8108(15) 3_666 ?
K1 O4 2.7793(15) . ?
K1 O4 2.7794(15) 3_666 ?
K1 O5 2.7431(15) 3_666 ?
K1 O5 2.7431(15) . ?
F1 C2 1.331(3) . ?
F2 C2 1.337(3) . ?
F3 C2 1.321(3) . ?
F4 C3 1.324(3) . ?
F5 C3 1.340(3) . ?
F6 C3 1.334(3) . ?
F7 C6 1.325(3) . ?
F8 C6 1.323(3) . ?
F9 C6 1.331(3) . ?
F10 C5 1.336(3) . ?
F11 C5 1.324(3) . ?
F12 C5 1.333(3) . ?
O1 C1 1.381(2) . ?
O2 C4 1.383(3) . ?
O3 C7 1.427(3) . ?
O3 C8 1.425(3) . ?
O4 C9 1.423(3) . ?
O4 C10 1.418(3) . ?
O5 C11 1.423(3) . ?
O5 C12 1.429(3) . ?
C1 C2 1.563(3) . ?
C1 C3 1.561(3) . ?
C1 C4 1.608(3) . ?
C4 C5 1.566(3) . ?
C4 C6 1.560(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C12 1.496(3) 3_666 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.489(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.496(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 180.0 . 3_776 ?
O2 Mn1 O1 85.50(6) . . ?
O2 Mn1 O1 94.50(6) 3_776 . ?
O2 Mn1 O1 85.50(6) 3_776 3_776 ?
O2 Mn1 O1 94.50(6) . 3_776 ?
O2 Mn1 O2 180.0 . 3_776 ?
F2 K1 F2 180.00(5) 3_666 . ?
O3 K1 F2 86.63(4) 3_666 3_666 ?
O3 K1 F2 93.37(4) 3_666 . ?
O3 K1 F2 86.63(4) . . ?
O3 K1 F2 93.37(4) . 3_666 ?
O3 K1 O3 180.00(6) 3_666 . ?
O4 K1 F2 65.00(5) . 3_666 ?
O4 K1 F2 115.00(5) . . ?
O4 K1 F2 115.00(5) 3_666 3_666 ?
O4 K1 F2 65.00(5) 3_666 . ?
O4 K1 O3 59.98(5) . . ?
O4 K1 O3 120.02(5) 3_666 . ?
O4 K1 O3 59.98(5) 3_666 3_666 ?
O4 K1 O3 120.02(5) . 3_666 ?
O4 K1 O4 179.999(19) . 3_666 ?
O5 K1 F2 71.57(4) . 3_666 ?
O5 K1 F2 71.57(4) 3_666 . ?
O5 K1 F2 108.43(4) 3_666 3_666 ?
O5 K1 F2 108.43(4) . . ?
O5 K1 O3 60.65(4) 3_666 . ?
O5 K1 O3 119.35(4) 3_666 3_666 ?
O5 K1 O3 119.35(4) . . ?
O5 K1 O3 60.65(4) . 3_666 ?
O5 K1 O4 60.50(5) 3_666 3_666 ?
O5 K1 O4 60.50(5) . . ?
O5 K1 O4 119.50(5) 3_666 . ?
O5 K1 O4 119.50(5) . 3_666 ?
O5 K1 O5 180.0 3_666 . ?
C2 F2 K1 145.52(14) . . ?
C1 O1 Mn1 114.40(12) . . ?
C4 O2 Mn1 114.67(12) . . ?
C7 O3 K1 114.01(12) . . ?
C8 O3 K1 112.96(12) . . ?
C8 O3 C7 112.47(17) . . ?
C9 O4 K1 116.59(12) . . ?
C10 O4 K1 114.78(12) . . ?
C10 O4 C9 112.78(17) . . ?
C11 O5 K1 116.67(12) . . ?
C11 O5 C12 111.11(16) . . ?
C12 O5 K1 115.79(12) . . ?
O1 C1 C2 107.11(16) . . ?
O1 C1 C3 106.71(17) . . ?
O1 C1 C4 105.88(16) . . ?
C2 C1 C4 116.44(17) . . ?
C3 C1 C2 107.77(18) . . ?
C3 C1 C4 112.37(16) . . ?
F1 C2 F2 107.16(18) . . ?
F1 C2 C1 110.98(19) . . ?
F2 C2 C1 112.48(17) . . ?
F3 C2 F1 106.86(18) . . ?
F3 C2 F2 106.9(2) . . ?
F3 C2 C1 112.10(18) . . ?
F4 C3 F5 106.9(2) . . ?
F4 C3 F6 109.7(2) . . ?
F4 C3 C1 112.98(19) . . ?
F5 C3 C1 110.39(18) . . ?
F6 C3 F5 105.5(2) . . ?
F6 C3 C1 111.03(19) . . ?
O2 C4 C1 105.59(16) . . ?
O2 C4 C5 106.04(18) . . ?
O2 C4 C6 106.87(16) . . ?
C5 C4 C1 112.25(17) . . ?
C6 C4 C1 117.45(16) . . ?
C6 C4 C5 107.90(17) . . ?
F10 C5 C4 110.74(19) . . ?
F11 C5 F10 108.9(2) . . ?
F11 C5 F12 106.6(2) . . ?
F11 C5 C4 113.84(19) . . ?
F12 C5 F10 105.78(19) . . ?
F12 C5 C4 110.5(2) . . ?
F7 C6 F9 107.68(19) . . ?
F7 C6 C4 111.99(17) . . ?
F8 C6 F7 105.84(18) . . ?
F8 C6 F9 107.53(18) . . ?
F8 C6 C4 111.29(17) . . ?
F9 C6 C4 112.18(18) . . ?
O3 C7 H7A 110.0 . . ?
O3 C7 H7B 110.0 . . ?
O3 C7 C12 108.46(17) . 3_666 ?
H7A C7 H7B 108.4 . . ?
C12 C7 H7A 110.0 3_666 . ?
C12 C7 H7B 110.0 3_666 . ?
O3 C8 H8A 110.0 . . ?
O3 C8 H8B 110.0 . . ?
O3 C8 C9 108.26(18) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
O4 C9 C8 107.73(18) . . ?
O4 C9 H9A 110.2 . . ?
O4 C9 H9B 110.2 . . ?
C8 C9 H9A 110.2 . . ?
C8 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
O4 C10 H10A 110.0 . . ?
O4 C10 H10B 110.0 . . ?
O4 C10 C11 108.59(18) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
O5 C11 C10 108.63(18) . . ?
O5 C11 H11A 110.0 . . ?
O5 C11 H11B 110.0 . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
O5 C12 C7 108.39(17) . 3_666 ?
O5 C12 H12A 110.0 . . ?
O5 C12 H12B 110.0 . . ?
C7 C12 H12A 110.0 3_666 . ?
C7 C12 H12B 110.0 3_666 . ?
H12A C12 H12B 108.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lhd411_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 2246390'
loop_
_audit_author_name
_audit_author_address
'Arnold L. Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2023-03-05 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            JLSI173
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H15 F12 Mn0.50 N2 O2'
_chemical_formula_weight         474.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   21.074(3)
_cell_length_b                   8.3424(8)
_cell_length_c                   20.453(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.829(5)
_cell_angle_gamma                90
_cell_volume                     3459.5(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6599
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.28

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_F_000             1900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.550
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25071
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.460
_diffrn_reflns_theta_max         28.403
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4328
_reflns_number_gt                3406
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0270P)²+2.9000P] 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         4328
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
Mn1 Mn 0.5000 0.78717(4) 0.7500 0.01251(8) Uani 1 2 d S T P . .
F1 F 0.35066(5) 0.83741(12) 0.53150(5) 0.0241(2) Uani 1 1 d . . . . .
F2 F 0.44614(5) 0.89778(11) 0.59889(5) 0.0229(2) Uani 1 1 d . . . . .
F3 F 0.42974(5) 0.66756(12) 0.55158(5) 0.0251(2) Uani 1 1 d . . . . .
F4 F 0.34761(5) 0.47571(11) 0.57658(5) 0.0277(2) Uani 1 1 d . . . . .
F5 F 0.31808(5) 0.49296(11) 0.66796(5) 0.0252(2) Uani 1 1 d . . . . .
F6 F 0.27031(5) 0.63795(11) 0.58161(5) 0.0238(2) Uani 1 1 d . . . . .
F7 F 0.35769(5) 0.67050(11) 0.77677(5) 0.0236(2) Uani 1 1 d . . . . .
F8 F 0.26314(5) 0.74338(12) 0.71061(5) 0.0253(2) Uani 1 1 d . . . . .
F9 F 0.32014(5) 0.90371(12) 0.78620(5) 0.0261(2) Uani 1 1 d . . . . .
F10 F 0.26288(5) 0.93822(11) 0.60085(5) 0.0220(2) Uani 1 1 d . . . . .
F11 F 0.29437(5) 1.09347(11) 0.68704(5) 0.0235(2) Uani 1 1 d . . . . .
F12 F 0.34942(5) 1.08463(11) 0.61364(5) 0.0224(2) Uani 1 1 d . . . . .
O1 O 0.43718(5) 0.63832(12) 0.68352(5) 0.0155(2) Uani 1 1 d . . . . .
O2 O 0.41809(5) 0.93016(12) 0.72703(5) 0.0143(2) Uani 1 1 d . . . . .
N1 N 0.44701(6) 0.28561(15) 0.85659(6) 0.0152(3) Uani 1 1 d . . . . .
N2 N 0.56485(8) 0.7811(2) 0.53021(8) 0.0333(4) Uani 1 1 d . . . . .
C1 C 0.40151(8) 0.77991(19) 0.58098(8) 0.0173(3) Uani 1 1 d . . . . .
C2 C 0.38269(7) 0.71179(17) 0.64417(7) 0.0134(3) Uani 1 1 d . . . . .
C3 C 0.32889(8) 0.58100(18) 0.61746(8) 0.0176(3) Uani 1 1 d . . . . .
C4 C 0.31674(8) 0.99258(18) 0.64694(8) 0.0156(3) Uani 1 1 d . . . . .
C5 C 0.36205(7) 0.85973(17) 0.68941(7) 0.0131(3) Uani 1 1 d . . . . .
C6 C 0.32496(8) 0.79293(19) 0.74021(8) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.40294(8) 0.30868(19) 0.78649(8) 0.0204(3) Uani 1 1 d . . . . .
H7A H 0.3576 0.3261 0.7887 0.031 Uiso 1 1 calc R U . . .
H7B H 0.4045 0.2130 0.7592 0.031 Uiso 1 1 calc R U . . .
H7C H 0.4178 0.4020 0.7655 0.031 Uiso 1 1 calc R U . . .
C8 C 0.44389(9) 0.43003(19) 0.89895(8) 0.0228(4) Uani 1 1 d . . . . .
H8A H 0.3984 0.4461 0.9010 0.034 Uiso 1 1 calc R U . . .
H8B H 0.4585 0.5245 0.8786 0.034 Uiso 1 1 calc R U . . .
H8C H 0.4727 0.4140 0.9450 0.034 Uiso 1 1 calc R U . . .
C9 C 0.42580(9) 0.14080(19) 0.88819(9) 0.0232(4) Uani 1 1 d . . . . .
H9A H 0.4559 0.1239 0.9335 0.035 Uiso 1 1 calc R U . . .
H9B H 0.4268 0.0468 0.8598 0.035 Uiso 1 1 calc R U . . .
H9C H 0.3809 0.1568 0.8920 0.035 Uiso 1 1 calc R U . . .
C10 C 0.51637(8) 0.26354(19) 0.85257(8) 0.0195(3) Uani 1 1 d . . . . .
H10A H 0.5308 0.3603 0.8335 0.029 Uiso 1 1 calc R U . . .
H10B H 0.5183 0.1715 0.8234 0.029 Uiso 1 1 calc R U . . .
H10C H 0.5454 0.2443 0.8982 0.029 Uiso 1 1 calc R U . . .
C11 C 0.69157(8) 0.7977(2) 0.55390(9) 0.0246(4) Uani 1 1 d . . . . .
H11A H 0.7029 0.8871 0.5281 0.037 Uiso 1 1 calc R U . . .
H11B H 0.7081 0.6973 0.5398 0.037 Uiso 1 1 calc R U . . .
H11C H 0.7118 0.8149 0.6025 0.037 Uiso 1 1 calc R U . . .
C12 C 0.62041(9) 0.78858(19) 0.54101(8) 0.0204(3) 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
Mn1 O1 2.0400(10) . ?
Mn1 O1 2.0400(10) 2_656 ?
Mn1 O2 2.0447(11) 2_656 ?
Mn1 O2 2.0448(11) . ?
F1 C1 1.3458(18) . ?
F2 C1 1.3408(18) . ?
F3 C1 1.3376(17) . ?
F4 C3 1.3440(18) . ?
F5 C3 1.3365(18) . ?
F6 C3 1.3393(17) . ?
F7 C6 1.3404(18) . ?
F8 C6 1.3435(18) . ?
F9 C6 1.3420(18) . ?
F10 C4 1.3412(17) . ?
F11 C4 1.3469(17) . ?
F12 C4 1.3357(18) . ?
O1 C2 1.3557(17) . ?
O2 C5 1.3551(17) . ?
N1 C7 1.4931(19) . ?
N1 C9 1.4948(19) . ?
N1 C8 1.4958(19) . ?
N1 C10 1.497(2) . ?
N2 C12 1.133(2) . ?
C1 C2 1.559(2) . ?
C2 C3 1.561(2) . ?
C2 C5 1.670(2) . ?
C4 C5 1.563(2) . ?
C5 C6 1.563(2) . ?
C11 C12 1.452(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 105.01(6) . 2_656 ?
O1 Mn1 O2 149.54(4) . 2_656 ?
O1 Mn1 O2 81.27(4) 2_656 2_656 ?
O1 Mn1 O2 81.27(4) . . ?
O1 Mn1 O2 149.54(4) 2_656 . ?
O2 Mn1 O2 108.62(6) 2_656 . ?
C2 O1 Mn1 114.27(8) . . ?
C5 O2 Mn1 115.34(9) . . ?
C7 N1 C9 109.77(12) . . ?
C7 N1 C8 109.77(12) . . ?
C9 N1 C8 109.57(12) . . ?
C7 N1 C10 108.90(12) . . ?
C9 N1 C10 109.62(12) . . ?
C8 N1 C10 109.19(12) . . ?
F3 C1 F2 105.78(13) . . ?
F3 C1 F1 105.80(12) . . ?
F2 C1 F1 107.43(12) . . ?
F3 C1 C2 111.23(12) . . ?
F2 C1 C2 111.04(12) . . ?
F1 C1 C2 115.01(13) . . ?
O1 C2 C1 106.91(12) . . ?
O1 C2 C3 107.97(12) . . ?
C1 C2 C3 106.83(12) . . ?
O1 C2 C5 108.17(11) . . ?
C1 C2 C5 110.71(11) . . ?
C3 C2 C5 115.88(12) . . ?
F5 C3 F6 106.98(13) . . ?
F5 C3 F4 105.21(12) . . ?
F6 C3 F4 105.92(12) . . ?
F5 C3 C2 111.98(12) . . ?
F6 C3 C2 114.63(12) . . ?
F4 C3 C2 111.48(13) . . ?
F12 C4 F10 106.94(12) . . ?
F12 C4 F11 105.43(12) . . ?
F10 C4 F11 105.64(12) . . ?
F12 C4 C5 111.67(12) . . ?
F10 C4 C5 115.00(12) . . ?
F11 C4 C5 111.52(12) . . ?
O2 C5 C4 108.29(12) . . ?
O2 C5 C6 107.07(12) . . ?
C4 C5 C6 106.37(12) . . ?
O2 C5 C2 108.46(12) . . ?
C4 C5 C2 115.35(11) . . ?
C6 C5 C2 110.97(11) . . ?
F7 C6 F9 105.05(12) . . ?
F7 C6 F8 107.77(13) . . ?
F9 C6 F8 106.15(13) . . ?
F7 C6 C5 111.58(13) . . ?
F9 C6 C5 111.56(12) . . ?
F8 C6 C5 114.17(12) . . ?
N2 C12 C11 179.24(18) . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-3








####################################################################### 
# 
# 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_lhd430_a_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 2246387'
loop_
_audit_author_name
_audit_author_address
'Arnold L. Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2023-03-05 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_audit_creation_date             2015-12-02
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H26 F48 K4 Mn2 O14'
_chemical_formula_sum            'C36 H26 F48 K4 Mn2 O14'
_chemical_formula_weight         1860.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3223(9)
_cell_length_b                   12.4204(9)
_cell_length_c                   21.1886(15)
_cell_angle_alpha                90.325(2)
_cell_angle_beta                 91.037(2)
_cell_angle_gamma                108.842(2)
_cell_volume                     3068.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.259
_cell_measurement_theta_min      2.234
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.2590
_exptl_absorpt_correction_T_min  0.2179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0654 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.8413.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49183
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         0.961
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8303
_reflns_number_total             11155
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         1.291
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         11155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+5.2234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1050
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C17(H17A,H17B), C35(H35A,H35B), C16(H16A,H16B)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C15(H15A,H15B,
 H15C), C18(H18A,H18B,H18C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Mn2 Mn 0.61123(5) 0.93234(4) 0.18147(2) 0.01404(13) Uani 1 1 d . . . . .
Mn1 Mn 0.60689(5) 0.43309(4) 0.31885(2) 0.01430(13) Uani 1 1 d . . . . .
K4 K 0.52522(7) 0.65124(7) 0.25605(4) 0.02151(19) Uani 1 1 d . . . . .
K2 K 0.52656(7) 1.15335(7) 0.23884(4) 0.02123(19) Uani 1 1 d . . . . .
K3 K 0.70062(7) 0.70673(7) 0.10164(4) 0.0229(2) Uani 1 1 d . . . . .
K1 K 0.68436(8) 1.20477(7) 0.39937(4) 0.0238(2) Uani 1 1 d . . . . .
F5 F 0.82512(18) 0.52949(18) 0.22568(10) 0.0228(5) Uani 1 1 d . . . . .
F38 F 0.82005(18) 1.02828(18) 0.28536(10) 0.0232(5) Uani 1 1 d . . . . .
F4 F 0.81375(19) 0.69735(18) 0.22260(10) 0.0257(5) Uani 1 1 d . . . . .
F35 F 0.52526(19) 0.93648(19) 0.04958(10) 0.0258(5) Uani 1 1 d . . . . .
F47 F 0.74161(19) 1.04149(19) 0.05683(10) 0.0272(5) Uani 1 1 d . . . . .
F19 F 0.36478(18) 0.2681(2) 0.23917(11) 0.0292(5) Uani 1 1 d . . . . .
F37 F 0.80804(19) 1.19637(18) 0.28753(10) 0.0278(5) Uani 1 1 d . . . . .
F28 F 0.36183(18) 0.76057(19) 0.24833(10) 0.0284(5) Uani 1 1 d . . . . .
F45 F 0.8229(2) 1.24139(18) 0.09743(10) 0.0294(5) Uani 1 1 d . . . . .
F33 F 0.35262(19) 0.99801(19) 0.07229(11) 0.0293(5) Uani 1 1 d . . . . .
F43 F 0.8392(2) 1.31456(18) 0.18996(11) 0.0310(6) Uani 1 1 d . . . . .
F34 F 0.3742(2) 0.8136(2) 0.00738(10) 0.0313(6) Uani 1 1 d . . . . .
F6 F 0.97098(18) 0.6733(2) 0.25413(11) 0.0311(6) Uani 1 1 d . . . . .
F44 F 0.97932(18) 1.26945(19) 0.15155(12) 0.0338(6) Uani 1 1 d . . . . .
F2 F 0.8330(2) 0.81416(18) 0.32153(11) 0.0288(5) Uani 1 1 d . . . . .
F42 F 1.04839(18) 1.08511(19) 0.15687(12) 0.0324(6) Uani 1 1 d . . . . .
F26 F 0.3274(2) 0.60631(19) 0.16455(12) 0.0348(6) Uani 1 1 d . . . . .
F13 F 0.5094(2) 0.4287(2) 0.44980(10) 0.0337(6) Uani 1 1 d . . . . .
F48 F 0.8296(2) 0.92004(19) 0.04822(10) 0.0311(6) Uani 1 1 d . . . . .
F39 F 0.96842(18) 1.1730(2) 0.26433(11) 0.0311(6) Uani 1 1 d . . . . .
F12 F 0.7251(2) 0.5399(2) 0.44871(10) 0.0323(6) Uani 1 1 d . . . . .
F8 F 0.96323(18) 0.4631(2) 0.29176(12) 0.0328(6) Uani 1 1 d . . . . .
F29 F 0.20203(18) 0.7494(2) 0.20084(12) 0.0350(6) Uani 1 1 d . . . . .
F1 F 0.8108(2) 0.74127(19) 0.41268(10) 0.0324(6) Uani 1 1 d . . . . .
F21 F 0.3018(2) 0.4089(2) 0.23484(11) 0.0353(6) Uani 1 1 d . . . . .
F36 F 0.5283(2) 0.7713(2) 0.02403(10) 0.0298(6) Uani 1 1 d . . . . .
F30 F 0.2980(2) 0.9007(2) 0.25335(11) 0.0333(6) Uani 1 1 d . . . . .
F40 F 0.96439(18) 0.9626(2) 0.22652(11) 0.0300(5) Uani 1 1 d . . . . .
O5 O 0.5985(2) 0.3781(2) 0.22473(11) 0.0171(5) Uani 1 1 d . . . . .
F46 F 0.92700(19) 1.09875(19) 0.05172(10) 0.0293(5) Uani 1 1 d . . . . .
F31 F 0.20676(19) 0.8495(2) 0.08674(12) 0.0353(6) Uani 1 1 d . . . . .
O3 O 0.4659(2) 0.4637(2) 0.32276(11) 0.0176(6) Uani 1 1 d . . . . .
O12 O 0.6966(2) 1.0888(2) 0.18383(11) 0.0166(5) Uani 1 1 d . . . . .
F41 F 0.9718(2) 0.9079(2) 0.13159(12) 0.0355(6) Uani 1 1 d . . . . .
O11 O 0.4698(2) 0.9617(2) 0.17389(11) 0.0170(5) Uani 1 1 d . . . . .
F23 F 0.3410(2) 0.4937(2) 0.41983(12) 0.0398(7) Uani 1 1 d . . . . .
O10 O 0.5960(2) 0.8751(2) 0.27429(11) 0.0181(6) Uani 1 1 d . . . . .
F7 F 1.0413(2) 0.5852(2) 0.36563(13) 0.0402(6) Uani 1 1 d . . . . .
F32 F 0.2521(2) 0.9875(2) 0.15403(12) 0.0357(6) Uani 1 1 d . . . . .
F17 F 0.3243(2) 0.1078(2) 0.31798(13) 0.0400(6) Uani 1 1 d . . . . .
F20 F 0.20118(19) 0.2540(2) 0.27986(13) 0.0429(7) Uani 1 1 d . . . . .
F3 F 0.97126(19) 0.7707(2) 0.36643(12) 0.0371(6) Uani 1 1 d . . . . .
F15 F 0.5131(2) 0.2626(2) 0.47027(11) 0.0395(7) Uani 1 1 d . . . . .
F11 F 0.8124(2) 0.4193(2) 0.46226(11) 0.0373(6) Uani 1 1 d . . . . .
O4 O 0.6924(2) 0.5887(2) 0.31967(11) 0.0164(5) Uani 1 1 d . . . . .
O9 O 0.5224(2) 0.7845(2) 0.14877(11) 0.0158(5) Uani 1 1 d . . . . .
F27 F 0.2403(2) 0.6496(2) 0.08477(13) 0.0397(6) Uani 1 1 d . . . . .
O8 O 0.7541(2) 0.9131(2) 0.16463(12) 0.0172(5) Uani 1 1 d . . . . .
O2 O 0.5158(2) 0.2845(2) 0.34617(11) 0.0179(6) Uani 1 1 d . . . . .
F25 F 0.3894(2) 0.5991(2) 0.07177(12) 0.0375(6) Uani 1 1 d . . . . .
O1 O 0.7481(2) 0.4135(2) 0.34186(12) 0.0181(6) Uani 1 1 d . . . . .
F10 F 0.9090(2) 0.5976(2) 0.46422(11) 0.0382(6) Uani 1 1 d . . . . .
O13 O 0.5805(2) 1.0246(2) 0.32805(12) 0.0227(6) Uani 1 1 d . . . . .
F24 F 0.2465(2) 0.4887(2) 0.33406(13) 0.0420(7) Uani 1 1 d . . . . .
O6 O 0.5909(2) 0.5290(2) 0.16996(12) 0.0216(6) Uani 1 1 d . . . . .
F22 F 0.1971(2) 0.3460(2) 0.39660(14) 0.0488(8) Uani 1 1 d . . . . .
F9 F 0.9623(2) 0.4079(2) 0.38673(13) 0.0422(7) Uani 1 1 d . . . . .
F14 F 0.3563(2) 0.3014(2) 0.48181(12) 0.0456(7) Uani 1 1 d . . . . .
F18 F 0.3758(2) 0.0944(2) 0.41373(14) 0.0476(7) Uani 1 1 d . . . . .
F16 F 0.2289(2) 0.1467(2) 0.39362(15) 0.0499(8) Uani 1 1 d . . . . .
O7 O 0.8214(3) 0.6454(3) 0.01034(16) 0.0487(9) Uani 1 1 d . . . . .
O14 O 0.7852(3) 1.1061(3) 0.47999(15) 0.0415(8) Uani 1 1 d . . . . .
C13 C 0.5957(3) 0.4311(3) 0.17345(17) 0.0179(8) Uani 1 1 d . . . . .
C26 C 0.8421(3) 1.0113(3) 0.14936(17) 0.0176(8) Uani 1 1 d . . . . .
C29 C 0.8152(3) 1.1159(3) 0.18502(17) 0.0176(8) Uani 1 1 d . . . . .
C31 C 0.5835(3) 0.9260(3) 0.32540(18) 0.0204(8) Uani 1 1 d . . . . .
C20 C 0.4232(3) 0.7848(3) 0.11618(17) 0.0192(8) Uani 1 1 d . . . . .
C28 C 0.8651(3) 1.2363(3) 0.15520(19) 0.0250(9) Uani 1 1 d . . . . .
C4 C 0.8344(3) 0.5111(3) 0.36209(18) 0.0194(8) Uani 1 1 d . . . . .
C23 C 0.3743(3) 0.8729(3) 0.15456(18) 0.0192(8) Uani 1 1 d . . . . .
C3 C 0.8572(3) 0.7363(3) 0.35718(19) 0.0236(9) Uani 1 1 d . . . . .
C2 C 0.8102(3) 0.6161(3) 0.32503(18) 0.0193(8) Uani 1 1 d . . . . .
C30 C 0.8550(3) 1.1280(3) 0.25596(18) 0.0216(9) Uani 1 1 d . . . . .
C21 C 0.4614(3) 0.8274(3) 0.04838(18) 0.0235(9) Uani 1 1 d . . . . .
C1 C 0.8573(3) 0.6286(3) 0.25624(18) 0.0207(8) Uani 1 1 d . . . . .
C22 C 0.3078(3) 0.8198(3) 0.21460(19) 0.0242(9) Uani 1 1 d . . . . .
C10 C 0.3690(3) 0.3738(3) 0.33617(18) 0.0216(9) Uani 1 1 d . . . . .
C27 C 0.9582(3) 0.9921(3) 0.1672(2) 0.0245(9) Uani 1 1 d . . . . .
C25 C 0.8364(3) 1.0200(3) 0.07589(19) 0.0238(9) Uani 1 1 d . . . . .
C8 C 0.4150(3) 0.2832(3) 0.37467(18) 0.0211(9) Uani 1 1 d . . . . .
C24 C 0.2955(3) 0.9266(3) 0.11585(19) 0.0240(9) Uani 1 1 d . . . . .
C12 C 0.3076(3) 0.3250(4) 0.2726(2) 0.0273(10) Uani 1 1 d . . . . .
C6 C 0.9511(3) 0.4923(3) 0.3510(2) 0.0296(10) Uani 1 1 d . . . . .
C5 C 0.8211(4) 0.5192(3) 0.4349(2) 0.0285(10) Uani 1 1 d . . . . .
C19 C 0.3432(3) 0.6594(3) 0.1093(2) 0.0277(10) Uani 1 1 d . . . . .
C9 C 0.3341(4) 0.1565(4) 0.3749(2) 0.0342(11) Uani 1 1 d . . . . .
C7 C 0.4460(4) 0.3197(4) 0.4447(2) 0.0329(11) Uani 1 1 d . . . . .
C11 C 0.2873(4) 0.4256(4) 0.3729(2) 0.0327(11) Uani 1 1 d . . . . .
C14 C 0.5992(4) 0.3652(4) 0.1134(2) 0.0411(12) Uani 1 1 d . . . . .
H14A H 0.6694 0.3444 0.1136 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.5981 0.4126 0.0768 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.5323 0.2961 0.1112 0.062 Uiso 1 1 calc GR . . . .
C32 C 0.5686(4) 0.8548(4) 0.3840(2) 0.0391(11) Uani 1 1 d . . . . .
H32A H 0.4959 0.7921 0.3808 0.059 Uiso 1 1 calc GR . . . .
H32B H 0.5680 0.9021 0.4210 0.059 Uiso 1 1 calc GR . . . .
H32C H 0.6322 0.8239 0.3882 0.059 Uiso 1 1 calc GR . . . .
C34 C 0.8260(4) 1.1502(4) 0.5402(2) 0.0456(13) Uani 1 1 d . . . . .
H34A H 0.8987 1.2140 0.5365 0.055 Uiso 1 1 calc R . . . .
H34B H 0.8412 1.0905 0.5662 0.055 Uiso 1 1 calc R . . . .
C17 C 0.8119(5) 0.6715(5) -0.0557(2) 0.0550(16) Uani 1 1 d . . . . .
H17A H 0.8781 0.7379 -0.0673 0.066 Uiso 1 1 calc R . . . .
H17B H 0.8120 0.6059 -0.0824 0.066 Uiso 1 1 calc R . . . .
C35 C 0.8483(5) 1.0388(5) 0.4512(3) 0.0514(14) Uani 1 1 d . . . . .
H35A H 0.8054 0.9999 0.4131 0.062 Uiso 1 1 calc R . . . .
H35B H 0.8527 0.9794 0.4812 0.062 Uiso 1 1 calc R . . . .
C33 C 0.7388(5) 1.1909(4) 0.5707(2) 0.0560(15) Uani 1 1 d . . . . .
H33A H 0.7309 1.2561 0.5475 0.084 Uiso 1 1 calc GR . . . .
H33B H 0.7630 1.2139 0.6144 0.084 Uiso 1 1 calc GR . . . .
H33C H 0.6650 1.1295 0.5703 0.084 Uiso 1 1 calc GR . . . .
C15 C 0.9427(5) 0.6014(5) 0.0870(2) 0.0597(16) Uani 1 1 d . . . . .
H15A H 1.0097 0.5760 0.0926 0.090 Uiso 1 1 calc GR . . . .
H15B H 0.8747 0.5437 0.1032 0.090 Uiso 1 1 calc GR . . . .
H15C H 0.9557 0.6732 0.1100 0.090 Uiso 1 1 calc GR . . . .
C18 C 0.7059(5) 0.6967(5) -0.0661(2) 0.0597(16) Uani 1 1 d . . . . .
H18A H 0.6943 0.7058 -0.1114 0.089 Uiso 1 1 calc GR . . . .
H18B H 0.7102 0.7672 -0.0436 0.089 Uiso 1 1 calc GR . . . .
H18C H 0.6415 0.6340 -0.0503 0.089 Uiso 1 1 calc GR . . . .
C36 C 0.9654(5) 1.1060(5) 0.4332(3) 0.0648(17) Uani 1 1 d . . . . .
H36A H 0.9619 1.1641 0.4029 0.097 Uiso 1 1 calc GR . . . .
H36B H 1.0029 1.0557 0.4140 0.097 Uiso 1 1 calc GR . . . .
H36C H 1.0094 1.1429 0.4709 0.097 Uiso 1 1 calc GR . . . .
C16 C 0.9249(5) 0.6183(6) 0.0202(3) 0.0654(17) Uani 1 1 d . . . . .
H16A H 0.9908 0.6809 0.0044 0.078 Uiso 1 1 calc R . . . .
H16B H 0.9201 0.5482 -0.0038 0.078 Uiso 1 1 calc R . . . .


_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
Mn2 K4 3.6801(10) . ?
Mn2 K2 3.4583(10) . ?
Mn2 K3 3.7328(10) . ?
Mn2 O12 1.887(2) . ?
Mn2 O11 1.896(2) . ?
Mn2 O10 2.086(2) . ?
Mn2 O9 1.926(2) . ?
Mn2 O8 1.891(2) . ?
Mn1 K4 3.4465(10) . ?
Mn1 K2 3.6846(10) 1_545 ?
Mn1 K1 3.6889(10) 1_545 ?
Mn1 O5 2.094(2) . ?
Mn1 O3 1.898(2) . ?
Mn1 O4 1.879(2) . ?
Mn1 O2 1.923(2) . ?
Mn1 O1 1.889(2) . ?
K4 K3 3.8949(12) . ?
K4 F28 2.771(2) . ?
K4 F26 2.991(3) . ?
K4 F21 3.380(3) . ?
K4 O3 2.633(2) . ?
K4 O10 2.655(3) . ?
K4 O4 2.758(2) . ?
K4 O9 2.826(2) . ?
K4 O6 2.665(3) . ?
K2 Mn1 3.6846(10) 1_565 ?
K2 K1 3.8330(12) . ?
K2 F19 2.800(2) 1_565 ?
K2 O5 2.663(3) 1_565 ?
K2 O12 2.749(2) . ?
K2 O11 2.627(2) . ?
K2 F17 2.931(3) 1_565 ?
K2 O2 2.820(2) 1_565 ?
K2 O13 2.692(3) . ?
K3 F4 2.916(2) . ?
K3 F48 2.864(2) . ?
K3 F36 2.974(2) . ?
K3 O9 2.862(2) . ?
K3 O8 2.761(2) . ?
K3 O6 2.641(3) . ?
K3 O7 2.713(3) . ?
K1 Mn1 3.6890(10) 1_565 ?
K1 F37 2.860(2) . ?
K1 F15 2.882(2) 1_565 ?
K1 F11 2.921(3) 1_565 ?
K1 O2 2.797(3) 1_565 ?
K1 O1 2.753(3) 1_565 ?
K1 O13 2.640(3) . ?
K1 O14 2.626(3) . ?
F5 C1 1.326(4) . ?
F38 C30 1.335(4) . ?
F4 C1 1.347(4) . ?
F35 C21 1.329(4) . ?
F47 C25 1.335(5) . ?
F19 K2 2.800(2) 1_545 ?
F19 C12 1.353(4) . ?
F37 C30 1.352(4) . ?
F28 C22 1.342(4) . ?
F45 C28 1.331(5) . ?
F33 C24 1.328(5) . ?
F43 C28 1.337(4) . ?
F34 C21 1.335(4) . ?
F6 C1 1.332(4) . ?
F44 C28 1.337(4) . ?
F2 C3 1.335(4) . ?
F42 C27 1.341(4) . ?
F26 C19 1.333(5) . ?
F13 C7 1.330(5) . ?
F48 C25 1.348(4) . ?
F39 C30 1.335(4) . ?
F12 C5 1.326(5) . ?
F8 C6 1.328(5) . ?
F29 C22 1.340(4) . ?
F1 C3 1.327(5) . ?
F21 C12 1.336(5) . ?
F36 C21 1.346(4) . ?
F30 C22 1.331(4) . ?
F40 C27 1.319(5) . ?
O5 K2 2.663(3) 1_545 ?
O5 C13 1.279(4) . ?
F46 C25 1.336(4) . ?
F31 C24 1.336(4) . ?
O3 C10 1.381(4) . ?
O12 C29 1.388(4) . ?
F41 C27 1.342(4) . ?
O11 C23 1.382(4) . ?
F23 C11 1.321(5) . ?
O10 C31 1.287(4) . ?
F7 C6 1.348(5) . ?
F32 C24 1.335(4) . ?
F17 K2 2.931(3) 1_545 ?
F17 C9 1.333(5) . ?
F20 C12 1.336(4) . ?
F3 C3 1.341(4) . ?
F15 K1 2.882(2) 1_545 ?
F15 C7 1.360(5) . ?
F11 K1 2.921(3) 1_545 ?
F11 C5 1.345(5) . ?
O4 C2 1.383(4) . ?
O9 C20 1.394(4) . ?
F27 C19 1.331(5) . ?
O8 C26 1.390(4) . ?
O2 K2 2.820(2) 1_545 ?
O2 K1 2.797(3) 1_545 ?
O2 C8 1.386(4) . ?
F25 C19 1.342(5) . ?
O1 K1 2.753(3) 1_545 ?
O1 C4 1.389(4) . ?
F10 C5 1.339(5) . ?
O13 C31 1.238(4) . ?
F24 C11 1.339(5) . ?
O6 C13 1.239(4) . ?
F22 C11 1.335(5) . ?
F9 C6 1.338(5) . ?
F14 C7 1.326(5) . ?
F18 C9 1.335(5) . ?
F16 C9 1.329(5) . ?
O7 C17 1.450(6) . ?
O7 C16 1.432(6) . ?
O14 C34 1.404(6) . ?
O14 C35 1.451(6) . ?
C13 C14 1.517(5) . ?
C26 C29 1.626(5) . ?
C26 C27 1.565(5) . ?
C26 C25 1.563(5) . ?
C29 C28 1.564(5) . ?
C29 C30 1.564(5) . ?
C31 C32 1.507(6) . ?
C20 C23 1.629(5) . ?
C20 C21 1.561(5) . ?
C20 C19 1.556(5) . ?
C4 C2 1.632(5) . ?
C4 C6 1.552(5) . ?
C4 C5 1.561(6) . ?
C23 C22 1.556(5) . ?
C23 C24 1.567(5) . ?
C3 C2 1.563(5) . ?
C2 C1 1.568(5) . ?
C10 C8 1.631(5) . ?
C10 C12 1.553(6) . ?
C10 C11 1.573(5) . ?
C8 C9 1.568(6) . ?
C8 C7 1.554(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.483(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.452(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.473(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.454(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

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
K4 Mn2 K3 63.39(2) . . ?
K2 Mn2 K4 121.98(2) . . ?
K2 Mn2 K3 173.61(3) . . ?
O12 Mn2 K4 149.99(8) . . ?
O12 Mn2 K2 52.41(7) . . ?
O12 Mn2 K3 125.17(7) . . ?
O12 Mn2 O11 92.53(10) . . ?
O12 Mn2 O10 107.44(10) . . ?
O12 Mn2 O9 160.25(11) . . ?
O12 Mn2 O8 84.28(10) . . ?
O11 Mn2 K4 102.23(8) . . ?
O11 Mn2 K2 48.72(7) . . ?
O11 Mn2 K3 128.69(8) . . ?
O11 Mn2 O10 98.26(10) . . ?
O11 Mn2 O9 83.42(10) . . ?
O10 Mn2 K4 45.07(7) . . ?
O10 Mn2 K2 85.39(7) . . ?
O10 Mn2 K3 100.96(7) . . ?
O9 Mn2 K4 49.17(7) . . ?
O9 Mn2 K2 130.84(7) . . ?
O9 Mn2 K3 48.89(7) . . ?
O9 Mn2 O10 92.29(10) . . ?
O8 Mn2 K4 87.97(7) . . ?
O8 Mn2 K2 134.78(8) . . ?
O8 Mn2 K3 45.55(7) . . ?
O8 Mn2 O11 163.84(11) . . ?
O8 Mn2 O10 97.81(10) . . ?
O8 Mn2 O9 94.24(10) . . ?
K4 Mn1 K2 120.68(2) . 1_545 ?
K4 Mn1 K1 174.97(3) . 1_545 ?
K2 Mn1 K1 62.64(2) 1_545 1_545 ?
O5 Mn1 K4 83.93(7) . . ?
O5 Mn1 K2 45.21(7) . 1_545 ?
O5 Mn1 K1 100.73(7) . 1_545 ?
O3 Mn1 K4 49.22(7) . . ?
O3 Mn1 K2 103.35(8) . 1_545 ?
O3 Mn1 K1 127.40(8) . 1_545 ?
O3 Mn1 O5 99.74(10) . . ?
O3 Mn1 O2 83.41(10) . . ?
O4 Mn1 K4 52.96(7) . . ?
O4 Mn1 K2 149.05(8) . 1_545 ?
O4 Mn1 K1 126.57(8) . 1_545 ?
O4 Mn1 O5 106.34(10) . . ?
O4 Mn1 O3 92.27(10) . . ?
O4 Mn1 O2 161.56(10) . . ?
O4 Mn1 O1 84.30(10) . . ?
O2 Mn1 K4 130.43(8) . . ?
O2 Mn1 K2 48.86(7) . 1_545 ?
O2 Mn1 K1 48.04(7) . 1_545 ?
O2 Mn1 O5 92.07(10) . . ?
O1 Mn1 K4 135.19(8) . . ?
O1 Mn1 K2 88.02(7) . 1_545 ?
O1 Mn1 K1 46.48(8) . 1_545 ?
O1 Mn1 O5 97.97(10) . . ?
O1 Mn1 O3 162.21(11) . . ?
O1 Mn1 O2 94.34(11) . . ?
Mn2 K4 K3 58.965(19) . . ?
Mn1 K4 Mn2 147.95(3) . . ?
Mn1 K4 K3 100.41(2) . . ?
F28 K4 Mn2 62.99(5) . . ?
F28 K4 Mn1 147.86(5) . . ?
F28 K4 K3 108.73(5) . . ?
F28 K4 F26 51.96(7) . . ?
F28 K4 F21 85.37(7) . . ?
F28 K4 O9 61.67(7) . . ?
F26 K4 Mn2 82.31(5) . . ?
F26 K4 Mn1 121.61(5) . . ?
F26 K4 K3 82.34(5) . . ?
F26 K4 F21 51.87(6) . . ?
F21 K4 Mn2 134.18(5) . . ?
F21 K4 Mn1 72.80(4) . . ?
F21 K4 K3 107.87(5) . . ?
O3 K4 Mn2 172.94(6) . . ?
O3 K4 Mn1 33.07(5) . . ?
O3 K4 K3 126.97(6) . . ?
O3 K4 F28 114.97(7) . . ?
O3 K4 F26 101.78(7) . . ?
O3 K4 F21 50.26(7) . . ?
O3 K4 O10 139.17(8) . . ?
O3 K4 O4 60.61(7) . . ?
O3 K4 O9 155.13(8) . . ?
O3 K4 O6 85.41(8) . . ?
O10 K4 Mn2 33.79(5) . . ?
O10 K4 Mn1 133.73(6) . . ?
O10 K4 K3 87.30(6) . . ?
O10 K4 F28 62.49(7) . . ?
O10 K4 F26 104.59(7) . . ?
O10 K4 F21 147.64(7) . . ?
O10 K4 O4 102.05(8) . . ?
O10 K4 O9 63.68(7) . . ?
O10 K4 O6 129.13(8) . . ?
O4 K4 Mn2 117.69(6) . . ?
O4 K4 Mn1 32.94(5) . . ?
O4 K4 K3 91.93(6) . . ?
O4 K4 F28 152.60(8) . . ?
O4 K4 F26 152.41(7) . . ?
O4 K4 F21 105.69(7) . . ?
O4 K4 O9 134.55(7) . . ?
O9 K4 Mn2 31.05(5) . . ?
O9 K4 Mn1 146.45(6) . . ?
O9 K4 K3 47.16(5) . . ?
O9 K4 F26 55.61(7) . . ?
O9 K4 F21 105.64(7) . . ?
O6 K4 Mn2 101.01(6) . . ?
O6 K4 Mn1 66.24(6) . . ?
O6 K4 K3 42.54(6) . . ?
O6 K4 F28 130.39(8) . . ?
O6 K4 F26 80.70(8) . . ?
O6 K4 F21 74.02(7) . . ?
O6 K4 O4 77.02(8) . . ?
O6 K4 O9 80.94(7) . . ?
Mn2 K2 Mn1 148.11(3) . 1_565 ?
Mn2 K2 K1 100.06(3) . . ?
Mn1 K2 K1 58.736(19) 1_565 . ?
F19 K2 Mn2 148.79(6) 1_565 . ?
F19 K2 Mn1 62.16(5) 1_565 1_565 ?
F19 K2 K1 108.09(5) 1_565 . ?
F19 K2 F17 52.45(7) 1_565 1_565 ?
F19 K2 O2 61.45(7) 1_565 1_565 ?
O5 K2 Mn2 134.82(6) 1_565 . ?
O5 K2 Mn1 33.93(5) 1_565 1_565 ?
O5 K2 K1 87.44(6) 1_565 . ?
O5 K2 F19 61.20(7) 1_565 1_565 ?
O5 K2 O12 103.00(8) 1_565 . ?
O5 K2 F17 104.46(7) 1_565 1_565 ?
O5 K2 O2 63.64(7) 1_565 1_565 ?
O5 K2 O13 130.36(8) 1_565 . ?
O12 K2 Mn2 32.95(5) . . ?
O12 K2 Mn1 118.26(6) . 1_565 ?
O12 K2 K1 92.17(6) . . ?
O12 K2 F19 152.74(8) . 1_565 ?
O12 K2 F17 151.73(7) . 1_565 ?
O12 K2 O2 134.56(8) . 1_565 ?
O11 K2 Mn2 32.84(5) . . ?
O11 K2 Mn1 175.79(6) . 1_565 ?
O11 K2 K1 125.02(6) . . ?
O11 K2 F19 116.29(8) . 1_565 ?
O11 K2 O5 141.92(8) . 1_565 ?
O11 K2 O12 61.07(7) . . ?
O11 K2 F17 99.61(7) . 1_565 ?
O11 K2 O2 152.66(8) . 1_565 ?
O11 K2 O13 82.32(8) . . ?
F17 K2 Mn2 120.65(5) 1_565 . ?
F17 K2 Mn1 82.52(5) 1_565 1_565 ?
F17 K2 K1 82.50(6) 1_565 . ?
O2 K2 Mn2 145.53(6) 1_565 . ?
O2 K2 Mn1 30.90(5) 1_565 1_565 ?
O2 K2 K1 46.71(5) 1_565 . ?
O2 K2 F17 56.13(7) 1_565 1_565 ?
O13 K2 Mn2 65.16(6) . . ?
O13 K2 Mn1 101.66(6) . 1_565 ?
O13 K2 K1 43.51(6) . . ?
O13 K2 F19 130.28(8) . 1_565 ?
O13 K2 O12 76.98(8) . . ?
O13 K2 F17 80.22(8) . 1_565 ?
O13 K2 O2 81.15(8) . 1_565 ?
Mn2 K3 K4 57.646(19) . . ?
F4 K3 Mn2 83.99(5) . . ?
F4 K3 K4 59.81(5) . . ?
F4 K3 F36 150.95(7) . . ?
F48 K3 Mn2 72.67(5) . . ?
F48 K3 K4 128.55(5) . . ?
F48 K3 F4 105.36(7) . . ?
F48 K3 F36 76.07(7) . . ?
F36 K3 Mn2 68.53(4) . . ?
F36 K3 K4 96.02(5) . . ?
O9 K3 Mn2 30.47(5) . . ?
O9 K3 K4 46.39(5) . . ?
O9 K3 F4 97.35(7) . . ?
O9 K3 F48 95.32(7) . . ?
O9 K3 F36 53.99(6) . . ?
O8 K3 Mn2 29.27(5) . . ?
O8 K3 K4 73.34(5) . . ?
O8 K3 F4 69.57(7) . . ?
O8 K3 F48 56.03(7) . . ?
O8 K3 F36 89.03(7) . . ?
O8 K3 O9 59.64(7) . . ?
O6 K3 Mn2 100.17(6) . . ?
O6 K3 K4 43.02(6) . . ?
O6 K3 F4 66.39(7) . . ?
O6 K3 F48 170.02(8) . . ?
O6 K3 F36 108.21(8) . . ?
O6 K3 O9 80.67(7) . . ?
O6 K3 O8 114.44(8) . . ?
O6 K3 O7 110.48(10) . . ?
O7 K3 Mn2 149.34(8) . . ?
O7 K3 K4 152.59(8) . . ?
O7 K3 F4 107.70(9) . . ?
O7 K3 F48 76.87(9) . . ?
O7 K3 F36 100.92(9) . . ?
O7 K3 O9 154.90(9) . . ?
O7 K3 O8 127.92(10) . . ?
Mn1 K1 K2 58.622(19) 1_565 . ?
F37 K1 Mn1 85.06(5) . 1_565 ?
F37 K1 K2 60.42(5) . . ?
F37 K1 F15 153.81(7) . 1_565 ?
F37 K1 F11 105.43(7) . 1_565 ?
F15 K1 Mn1 70.29(5) 1_565 1_565 ?
F15 K1 K2 97.84(6) 1_565 . ?
F15 K1 F11 76.14(8) 1_565 1_565 ?
F11 K1 Mn1 72.56(5) 1_565 1_565 ?
F11 K1 K2 129.37(5) 1_565 . ?
O2 K1 Mn1 30.75(5) 1_565 1_565 ?
O2 K1 K2 47.22(5) 1_565 . ?
O2 K1 F37 98.62(7) 1_565 . ?
O2 K1 F15 55.49(7) 1_565 1_565 ?
O2 K1 F11 95.37(7) 1_565 1_565 ?
O1 K1 Mn1 29.84(5) 1_565 1_565 ?
O1 K1 K2 74.60(6) 1_565 . ?
O1 K1 F37 70.20(7) 1_565 . ?
O1 K1 F15 90.92(7) 1_565 1_565 ?
O1 K1 F11 55.62(7) 1_565 1_565 ?
O1 K1 O2 60.50(7) 1_565 1_565 ?
O13 K1 Mn1 102.61(6) . 1_565 ?
O13 K1 K2 44.59(6) . . ?
O13 K1 F37 67.60(7) . . ?
O13 K1 F15 108.40(9) . 1_565 ?
O13 K1 F11 172.15(8) . 1_565 ?
O13 K1 O2 82.50(8) . 1_565 ?
O13 K1 O1 117.24(8) . 1_565 ?
O14 K1 Mn1 159.33(8) . 1_565 ?
O14 K1 K2 141.16(8) . . ?
O14 K1 F37 100.67(9) . . ?
O14 K1 F15 105.52(9) . 1_565 ?
O14 K1 F11 86.77(9) . 1_565 ?
O14 K1 O2 159.27(9) . 1_565 ?
O14 K1 O1 134.22(10) . 1_565 ?
O14 K1 O13 97.91(10) . . ?
C1 F4 K3 140.9(2) . . ?
C12 F19 K2 148.1(2) . 1_545 ?
C30 F37 K1 141.5(2) . . ?
C22 F28 K4 149.5(2) . . ?
C19 F26 K4 119.1(2) . . ?
C25 F48 K3 121.8(2) . . ?
C12 F21 K4 113.1(2) . . ?
C21 F36 K3 122.5(2) . . ?
Mn1 O5 K2 100.86(9) . 1_545 ?
C13 O5 Mn1 130.4(2) . . ?
C13 O5 K2 126.2(2) . 1_545 ?
Mn1 O3 K4 97.71(10) . . ?
C10 O3 Mn1 117.3(2) . . ?
C10 O3 K4 139.4(2) . . ?
Mn2 O12 K2 94.64(9) . . ?
C29 O12 Mn2 116.3(2) . . ?
C29 O12 K2 140.5(2) . . ?
Mn2 O11 K2 98.44(10) . . ?
C23 O11 Mn2 117.7(2) . . ?
C23 O11 K2 140.7(2) . . ?
Mn2 O10 K4 101.14(9) . . ?
C31 O10 Mn2 129.8(2) . . ?
C31 O10 K4 125.1(2) . . ?
C9 F17 K2 119.8(2) . 1_545 ?
C7 F15 K1 122.7(2) . 1_545 ?
C5 F11 K1 120.4(2) . 1_545 ?
Mn1 O4 K4 94.11(9) . . ?
C2 O4 Mn1 116.6(2) . . ?
C2 O4 K4 141.3(2) . . ?
Mn2 O9 K4 99.78(9) . . ?
Mn2 O9 K3 100.64(9) . . ?
K4 O9 K3 86.45(7) . . ?
C20 O9 Mn2 113.0(2) . . ?
C20 O9 K4 124.4(2) . . ?
C20 O9 K3 126.6(2) . . ?
Mn2 O8 K3 105.19(10) . . ?
C26 O8 Mn2 115.7(2) . . ?
C26 O8 K3 125.5(2) . . ?
Mn1 O2 K2 100.24(9) . 1_545 ?
Mn1 O2 K1 101.21(10) . 1_545 ?
K1 O2 K2 86.07(7) 1_545 1_545 ?
C8 O2 Mn1 113.4(2) . . ?
C8 O2 K2 124.4(2) . 1_545 ?
C8 O2 K1 125.7(2) . 1_545 ?
Mn1 O1 K1 103.68(10) . 1_545 ?
C4 O1 Mn1 115.8(2) . . ?
C4 O1 K1 126.5(2) . 1_545 ?
K1 O13 K2 91.91(8) . . ?
C31 O13 K2 130.6(2) . . ?
C31 O13 K1 134.4(2) . . ?
K3 O6 K4 94.43(8) . . ?
C13 O6 K4 129.4(2) . . ?
C13 O6 K3 133.0(2) . . ?
C17 O7 K3 122.8(3) . . ?
C16 O7 K3 125.6(3) . . ?
C16 O7 C17 108.8(4) . . ?
C34 O14 K1 124.2(3) . . ?
C34 O14 C35 114.7(4) . . ?
C35 O14 K1 114.6(3) . . ?
O5 C13 C14 115.1(3) . . ?
O6 C13 O5 125.3(3) . . ?
O6 C13 C14 119.6(3) . . ?
O8 C26 C29 106.4(3) . . ?
O8 C26 C27 107.5(3) . . ?
O8 C26 C25 105.8(3) . . ?
C27 C26 C29 116.7(3) . . ?
C25 C26 C29 112.4(3) . . ?
C25 C26 C27 107.4(3) . . ?
O12 C29 C26 106.1(3) . . ?
O12 C29 C28 106.9(3) . . ?
O12 C29 C30 107.1(3) . . ?
C28 C29 C26 116.9(3) . . ?
C30 C29 C26 112.4(3) . . ?
C30 C29 C28 106.9(3) . . ?
O10 C31 C32 114.8(3) . . ?
O13 C31 O10 124.5(3) . . ?
O13 C31 C32 120.7(4) . . ?
O9 C20 C23 106.0(3) . . ?
O9 C20 C21 106.1(3) . . ?
O9 C20 C19 107.8(3) . . ?
C21 C20 C23 112.0(3) . . ?
C19 C20 C23 117.3(3) . . ?
C19 C20 C21 107.0(3) . . ?
F45 C28 F43 106.3(3) . . ?
F45 C28 F44 107.6(3) . . ?
F45 C28 C29 112.7(3) . . ?
F43 C28 C29 110.7(3) . . ?
F44 C28 F43 107.1(3) . . ?
F44 C28 C29 112.1(3) . . ?
O1 C4 C2 105.8(3) . . ?
O1 C4 C6 107.8(3) . . ?
O1 C4 C5 106.0(3) . . ?
C6 C4 C2 117.2(3) . . ?
C6 C4 C5 107.3(3) . . ?
C5 C4 C2 112.1(3) . . ?
O11 C23 C20 105.6(3) . . ?
O11 C23 C22 107.7(3) . . ?
O11 C23 C24 106.7(3) . . ?
C22 C23 C20 113.0(3) . . ?
C22 C23 C24 107.1(3) . . ?
C24 C23 C20 116.2(3) . . ?
F2 C3 F3 107.2(3) . . ?
F2 C3 C2 110.6(3) . . ?
F1 C3 F2 105.8(3) . . ?
F1 C3 F3 107.2(3) . . ?
F1 C3 C2 113.1(3) . . ?
F3 C3 C2 112.6(3) . . ?
O4 C2 C4 106.4(3) . . ?
O4 C2 C3 107.3(3) . . ?
O4 C2 C1 107.0(3) . . ?
C3 C2 C4 116.9(3) . . ?
C3 C2 C1 107.0(3) . . ?
C1 C2 C4 111.9(3) . . ?
F38 C30 F37 105.6(3) . . ?
F38 C30 C29 111.7(3) . . ?
F37 C30 C29 110.6(3) . . ?
F39 C30 F38 108.4(3) . . ?
F39 C30 F37 106.5(3) . . ?
F39 C30 C29 113.6(3) . . ?
F35 C21 F34 108.6(3) . . ?
F35 C21 F36 105.6(3) . . ?
F35 C21 C20 110.9(3) . . ?
F34 C21 F36 106.6(3) . . ?
F34 C21 C20 113.9(3) . . ?
F36 C21 C20 110.8(3) . . ?
F5 C1 F4 106.1(3) . . ?
F5 C1 F6 108.6(3) . . ?
F5 C1 C2 111.5(3) . . ?
F4 C1 C2 110.2(3) . . ?
F6 C1 F4 106.7(3) . . ?
F6 C1 C2 113.5(3) . . ?
F28 C22 C23 112.5(3) . . ?
F29 C22 F28 107.2(3) . . ?
F29 C22 C23 112.4(3) . . ?
F30 C22 F28 105.8(3) . . ?
F30 C22 F29 107.9(3) . . ?
F30 C22 C23 110.7(3) . . ?
O3 C10 C8 105.6(3) . . ?
O3 C10 C12 107.8(3) . . ?
O3 C10 C11 106.4(3) . . ?
C12 C10 C8 113.1(3) . . ?
C12 C10 C11 107.2(3) . . ?
C11 C10 C8 116.2(3) . . ?
F42 C27 F41 106.9(3) . . ?
F42 C27 C26 111.8(3) . . ?
F40 C27 F42 107.9(3) . . ?
F40 C27 F41 106.5(3) . . ?
F40 C27 C26 113.3(3) . . ?
F41 C27 C26 110.0(3) . . ?
F47 C25 F48 105.2(3) . . ?
F47 C25 F46 108.4(3) . . ?
F47 C25 C26 111.2(3) . . ?
F48 C25 C26 110.7(3) . . ?
F46 C25 F48 106.9(3) . . ?
F46 C25 C26 113.9(3) . . ?
O2 C8 C10 106.1(3) . . ?
O2 C8 C9 107.4(3) . . ?
O2 C8 C7 106.9(3) . . ?
C9 C8 C10 116.9(3) . . ?
C7 C8 C10 112.2(3) . . ?
C7 C8 C9 106.8(3) . . ?
F33 C24 F31 107.4(3) . . ?
F33 C24 F32 106.0(3) . . ?
F33 C24 C23 112.4(3) . . ?
F31 C24 C23 113.5(3) . . ?
F32 C24 F31 107.0(3) . . ?
F32 C24 C23 110.1(3) . . ?
F19 C12 C10 112.8(3) . . ?
F21 C12 F19 104.9(3) . . ?
F21 C12 C10 110.7(3) . . ?
F20 C12 F19 107.0(3) . . ?
F20 C12 F21 108.0(3) . . ?
F20 C12 C10 113.0(3) . . ?
F8 C6 F7 107.4(3) . . ?
F8 C6 F9 106.0(3) . . ?
F8 C6 C4 113.0(3) . . ?
F7 C6 C4 112.5(3) . . ?
F9 C6 F7 106.6(3) . . ?
F9 C6 C4 110.9(3) . . ?
F12 C5 F11 105.4(3) . . ?
F12 C5 F10 108.4(3) . . ?
F12 C5 C4 111.4(3) . . ?
F11 C5 C4 110.7(3) . . ?
F10 C5 F11 106.3(3) . . ?
F10 C5 C4 114.2(3) . . ?
F26 C19 F25 105.8(3) . . ?
F26 C19 C20 111.8(3) . . ?
F27 C19 F26 107.6(3) . . ?
F27 C19 F25 106.8(3) . . ?
F27 C19 C20 113.4(3) . . ?
F25 C19 C20 111.0(3) . . ?
F17 C9 F18 106.5(3) . . ?
F17 C9 C8 111.8(3) . . ?
F18 C9 C8 110.7(4) . . ?
F16 C9 F17 107.5(4) . . ?
F16 C9 F18 107.5(3) . . ?
F16 C9 C8 112.6(3) . . ?
F13 C7 F15 104.4(4) . . ?
F13 C7 C8 111.5(3) . . ?
F15 C7 C8 110.5(3) . . ?
F14 C7 F13 108.6(3) . . ?
F14 C7 F15 106.6(3) . . ?
F14 C7 C8 114.5(4) . . ?
F23 C11 F24 106.4(3) . . ?
F23 C11 F22 107.9(4) . . ?
F23 C11 C10 112.4(3) . . ?
F24 C11 C10 110.0(3) . . ?
F22 C11 F24 107.1(3) . . ?
F22 C11 C10 112.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O14 C34 H34A 109.9 . . ?
O14 C34 H34B 109.9 . . ?
O14 C34 C33 109.1(4) . . ?
H34A C34 H34B 108.3 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
O7 C17 H17A 109.9 . . ?
O7 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 O7 108.9(4) . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
O14 C35 H35A 108.8 . . ?
O14 C35 H35B 108.8 . . ?
O14 C35 C36 113.6(5) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C16 C15 110.4(4) . . ?
O7 C16 H16A 109.6 . . ?
O7 C16 H16B 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?

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
Mn2 O12 C29 C26 28.1(3) . . . . ?
Mn2 O12 C29 C28 153.5(2) . . . . ?
Mn2 O12 C29 C30 -92.2(3) . . . . ?
Mn2 O11 C23 C20 -23.5(3) . . . . ?
Mn2 O11 C23 C22 97.5(3) . . . . ?
Mn2 O11 C23 C24 -147.8(2) . . . . ?
Mn2 O10 C31 O13 -1.5(5) . . . . ?
Mn2 O10 C31 C32 176.7(3) . . . . ?
Mn2 O9 C20 C23 -37.6(3) . . . . ?
Mn2 O9 C20 C21 81.7(3) . . . . ?
Mn2 O9 C20 C19 -164.0(2) . . . . ?
Mn2 O8 C26 C29 28.9(3) . . . . ?
Mn2 O8 C26 C27 154.6(2) . . . . ?
Mn2 O8 C26 C25 -90.9(3) . . . . ?
Mn1 O5 C13 O6 -4.5(5) . . . . ?
Mn1 O5 C13 C14 175.3(3) . . . . ?
Mn1 O3 C10 C8 24.8(3) . . . . ?
Mn1 O3 C10 C12 -96.3(3) . . . . ?
Mn1 O3 C10 C11 148.9(2) . . . . ?
Mn1 O4 C2 C4 -26.9(3) . . . . ?
Mn1 O4 C2 C3 -152.6(2) . . . . ?
Mn1 O4 C2 C1 92.9(3) . . . . ?
Mn1 O2 C8 C10 36.9(3) . . . . ?
Mn1 O2 C8 C9 162.6(3) . . . . ?
Mn1 O2 C8 C7 -83.0(3) . . . . ?
Mn1 O1 C4 C2 -29.8(3) . . . . ?
Mn1 O1 C4 C6 -155.9(2) . . . . ?
Mn1 O1 C4 C5 89.4(3) . . . . ?
K4 Mn2 O12 K2 -90.21(14) . . . . ?
K4 Mn2 O12 C29 64.3(3) . . . . ?
K4 Mn2 O11 K2 122.06(6) . . . . ?
K4 Mn2 O11 C23 -41.9(2) . . . . ?
K4 Mn2 O8 K3 53.62(7) . . . . ?
K4 Mn2 O8 C26 -163.4(2) . . . . ?
K4 Mn1 O3 C10 158.9(3) . . . . ?
K4 Mn1 O4 C2 -155.6(3) . . . . ?
K4 Mn1 O1 K1 173.36(4) . . . 1_545 ?
K4 Mn1 O1 C4 30.4(3) . . . . ?
K4 F28 C22 F29 107.1(4) . . . . ?
K4 F28 C22 F30 -138.0(3) . . . . ?
K4 F28 C22 C23 -17.0(6) . . . . ?
K4 F26 C19 F27 -164.1(2) . . . . ?
K4 F26 C19 F25 82.0(3) . . . . ?
K4 F26 C19 C20 -39.0(4) . . . . ?
K4 F21 C12 F19 -90.8(3) . . . . ?
K4 F21 C12 F20 155.3(2) . . . . ?
K4 F21 C12 C10 31.1(3) . . . . ?
K4 O3 C10 C8 171.5(2) . . . . ?
K4 O3 C10 C12 50.4(4) . . . . ?
K4 O3 C10 C11 -64.4(4) . . . . ?
K4 O10 C31 O13 -154.9(3) . . . . ?
K4 O10 C31 C32 23.2(4) . . . . ?
K4 O4 C2 C4 -165.7(2) . . . . ?
K4 O4 C2 C3 68.6(4) . . . . ?
K4 O4 C2 C1 -45.9(4) . . . . ?
K4 O9 C20 C23 83.4(3) . . . . ?
K4 O9 C20 C21 -157.4(2) . . . . ?
K4 O9 C20 C19 -43.0(4) . . . . ?
K4 O6 C13 O5 -19.5(5) . . . . ?
K4 O6 C13 C14 160.7(3) . . . . ?
K2 Mn2 O12 C29 154.5(3) . . . . ?
K2 Mn2 O11 C23 -164.0(3) . . . . ?
K2 Mn2 O8 K3 -171.02(4) . . . . ?
K2 Mn2 O8 C26 -28.1(3) . . . . ?
K2 Mn1 O3 K4 -119.21(6) 1_545 . . . ?
K2 Mn1 O3 C10 39.6(3) 1_545 . . . ?
K2 Mn1 O4 K4 89.12(14) 1_545 . . . ?
K2 Mn1 O4 C2 -66.5(3) 1_545 . . . ?
K2 Mn1 O1 K1 -53.03(7) 1_545 . . 1_545 ?
K2 Mn1 O1 C4 164.0(2) 1_545 . . . ?
K2 F19 C12 F21 141.1(3) 1_545 . . . ?
K2 F19 C12 F20 -104.3(4) 1_545 . . . ?
K2 F19 C12 C10 20.5(6) 1_545 . . . ?
K2 O5 C13 O6 153.7(3) 1_545 . . . ?
K2 O5 C13 C14 -26.5(4) 1_545 . . . ?
K2 O12 C29 C26 165.8(2) . . . . ?
K2 O12 C29 C28 -68.8(4) . . . . ?
K2 O12 C29 C30 45.5(4) . . . . ?
K2 O11 C23 C20 -178.0(2) . . . . ?
K2 O11 C23 C22 -57.0(4) . . . . ?
K2 O11 C23 C24 57.7(4) . . . . ?
K2 F17 C9 F18 -80.9(3) 1_545 . . . ?
K2 F17 C9 F16 164.2(2) 1_545 . . . ?
K2 F17 C9 C8 40.2(4) 1_545 . . . ?
K2 O2 C8 C10 -85.2(3) 1_545 . . . ?
K2 O2 C8 C9 40.5(4) 1_545 . . . ?
K2 O2 C8 C7 154.9(2) 1_545 . . . ?
K2 O13 C31 O10 23.2(5) . . . . ?
K2 O13 C31 C32 -154.8(3) . . . . ?
K3 Mn2 O12 K2 172.65(3) . . . . ?
K3 Mn2 O12 C29 -32.8(3) . . . . ?
K3 Mn2 O11 K2 -172.36(3) . . . . ?
K3 Mn2 O11 C23 23.6(3) . . . . ?
K3 Mn2 O8 C26 142.9(3) . . . . ?
K3 F4 C1 F5 -9.9(5) . . . . ?
K3 F4 C1 F6 105.8(3) . . . . ?
K3 F4 C1 C2 -130.6(3) . . . . ?
K3 F48 C25 F47 -83.3(3) . . . . ?
K3 F48 C25 F46 161.5(2) . . . . ?
K3 F48 C25 C26 36.9(4) . . . . ?
K3 F36 C21 F35 82.2(3) . . . . ?
K3 F36 C21 F34 -162.4(2) . . . . ?
K3 F36 C21 C20 -38.0(4) . . . . ?
K3 O9 C20 C23 -162.02(19) . . . . ?
K3 O9 C20 C21 -42.7(4) . . . . ?
K3 O9 C20 C19 71.6(3) . . . . ?
K3 O8 C26 C29 163.33(19) . . . . ?
K3 O8 C26 C27 -70.9(3) . . . . ?
K3 O8 C26 C25 43.6(3) . . . . ?
K3 O6 C13 O5 135.2(3) . . . . ?
K3 O6 C13 C14 -44.6(5) . . . . ?
K3 O7 C17 C18 -19.2(5) . . . . ?
K3 O7 C16 C15 13.6(7) . . . . ?
K1 Mn1 O3 K4 175.20(3) 1_545 . . . ?
K1 Mn1 O3 C10 -25.9(3) 1_545 . . . ?
K1 Mn1 O4 K4 -173.74(3) 1_545 . . . ?
K1 Mn1 O4 C2 30.6(3) 1_545 . . . ?
K1 Mn1 O1 C4 -143.0(3) 1_545 . . . ?
K1 F37 C30 F38 8.9(5) . . . . ?
K1 F37 C30 F39 -106.2(3) . . . . ?
K1 F37 C30 C29 129.9(3) . . . . ?
K1 F15 C7 F13 -84.1(3) 1_545 . . . ?
K1 F15 C7 F14 161.0(2) 1_545 . . . ?
K1 F15 C7 C8 35.9(4) 1_545 . . . ?
K1 F11 C5 F12 82.7(3) 1_545 . . . ?
K1 F11 C5 F10 -162.4(2) 1_545 . . . ?
K1 F11 C5 C4 -37.8(4) 1_545 . . . ?
K1 O2 C8 C10 161.8(2) 1_545 . . . ?
K1 O2 C8 C9 -72.5(4) 1_545 . . . ?
K1 O2 C8 C7 41.9(4) 1_545 . . . ?
K1 O1 C4 C2 -163.06(19) 1_545 . . . ?
K1 O1 C4 C6 70.8(3) 1_545 . . . ?
K1 O1 C4 C5 -43.9(3) 1_545 . . . ?
K1 O13 C31 O10 -131.2(3) . . . . ?
K1 O13 C31 C32 50.8(5) . . . . ?
K1 O14 C34 C33 44.3(5) . . . . ?
K1 O14 C35 C36 84.0(5) . . . . ?
F2 C3 C2 O4 -61.8(4) . . . . ?
F2 C3 C2 C4 179.0(3) . . . . ?
F2 C3 C2 C1 52.7(4) . . . . ?
F1 C3 C2 O4 56.6(4) . . . . ?
F1 C3 C2 C4 -62.6(4) . . . . ?
F1 C3 C2 C1 171.1(3) . . . . ?
O5 Mn1 O3 K4 -73.15(10) . . . . ?
O5 Mn1 O3 C10 85.7(3) . . . . ?
O5 Mn1 O4 K4 68.94(10) . . . . ?
O5 Mn1 O4 C2 -86.7(2) . . . . ?
O5 Mn1 O1 K1 -97.25(10) . . . 1_545 ?
O5 Mn1 O1 C4 119.8(2) . . . . ?
O3 Mn1 O4 K4 -31.90(10) . . . . ?
O3 Mn1 O4 C2 172.5(2) . . . . ?
O3 Mn1 O1 K1 77.4(4) . . . 1_545 ?
O3 Mn1 O1 C4 -65.6(4) . . . . ?
O3 C10 C8 O2 -38.7(4) . . . . ?
O3 C10 C8 C9 -158.3(3) . . . . ?
O3 C10 C8 C7 77.8(4) . . . . ?
O3 C10 C12 F19 71.7(4) . . . . ?
O3 C10 C12 F21 -45.5(4) . . . . ?
O3 C10 C12 F20 -166.7(3) . . . . ?
O3 C10 C11 F23 -49.0(4) . . . . ?
O3 C10 C11 F24 69.3(4) . . . . ?
O3 C10 C11 F22 -171.2(3) . . . . ?
O12 Mn2 O11 K2 -31.64(10) . . . . ?
O12 Mn2 O11 C23 164.4(2) . . . . ?
O12 Mn2 O8 K3 -155.41(11) . . . . ?
O12 Mn2 O8 C26 -12.5(2) . . . . ?
O12 C29 C28 F45 -55.9(4) . . . . ?
O12 C29 C28 F43 63.0(4) . . . . ?
O12 C29 C28 F44 -177.5(3) . . . . ?
O12 C29 C30 F38 67.9(4) . . . . ?
O12 C29 C30 F37 -49.4(4) . . . . ?
O12 C29 C30 F39 -169.1(3) . . . . ?
O11 Mn2 O12 K2 29.84(10) . . . . ?
O11 Mn2 O12 C29 -175.6(2) . . . . ?
O11 Mn2 O8 K3 -76.1(4) . . . . ?
O11 Mn2 O8 C26 66.8(5) . . . . ?
O11 C23 C22 F28 -72.1(4) . . . . ?
O11 C23 C22 F29 166.8(3) . . . . ?
O11 C23 C22 F30 46.0(4) . . . . ?
O11 C23 C24 F33 49.2(4) . . . . ?
O11 C23 C24 F31 171.4(3) . . . . ?
O11 C23 C24 F32 -68.7(4) . . . . ?
O10 Mn2 O12 K2 -69.63(10) . . . . ?
O10 Mn2 O12 C29 84.9(2) . . . . ?
O10 Mn2 O11 K2 76.39(10) . . . . ?
O10 Mn2 O11 C23 -87.6(2) . . . . ?
O10 Mn2 O8 K3 97.72(10) . . . . ?
O10 Mn2 O8 C26 -119.3(2) . . . . ?
F3 C3 C2 O4 178.3(3) . . . . ?
F3 C3 C2 C4 59.1(4) . . . . ?
F3 C3 C2 C1 -67.2(4) . . . . ?
O4 Mn1 O3 K4 33.86(10) . . . . ?
O4 Mn1 O3 C10 -167.3(3) . . . . ?
O4 Mn1 O1 K1 156.99(11) . . . 1_545 ?
O4 Mn1 O1 C4 14.0(2) . . . . ?
O4 C2 C1 F5 -67.6(4) . . . . ?
O4 C2 C1 F4 49.9(4) . . . . ?
O4 C2 C1 F6 169.4(3) . . . . ?
O9 Mn2 O12 K2 107.3(3) . . . . ?
O9 Mn2 O12 C29 -98.1(4) . . . . ?
O9 Mn2 O11 K2 167.76(10) . . . . ?
O9 Mn2 O11 C23 3.8(2) . . . . ?
O9 Mn2 O8 K3 4.82(11) . . . . ?
O9 Mn2 O8 C26 147.8(2) . . . . ?
O9 C20 C23 O11 38.3(4) . . . . ?
O9 C20 C23 C22 -79.3(4) . . . . ?
O9 C20 C23 C24 156.4(3) . . . . ?
O9 C20 C21 F35 -68.6(4) . . . . ?
O9 C20 C21 F34 168.6(3) . . . . ?
O9 C20 C21 F36 48.4(4) . . . . ?
O9 C20 C19 F26 51.5(4) . . . . ?
O9 C20 C19 F27 173.3(3) . . . . ?
O9 C20 C19 F25 -66.5(4) . . . . ?
O8 Mn2 O12 K2 -166.05(10) . . . . ?
O8 Mn2 O12 C29 -11.5(2) . . . . ?
O8 Mn2 O11 K2 -109.8(4) . . . . ?
O8 Mn2 O11 C23 86.3(4) . . . . ?
O8 C26 C29 O12 -35.3(4) . . . . ?
O8 C26 C29 C28 -154.3(3) . . . . ?
O8 C26 C29 C30 81.5(3) . . . . ?
O8 C26 C27 F42 -177.0(3) . . . . ?
O8 C26 C27 F40 -54.8(4) . . . . ?
O8 C26 C27 F41 64.3(4) . . . . ?
O8 C26 C25 F47 68.1(4) . . . . ?
O8 C26 C25 F48 -48.5(4) . . . . ?
O8 C26 C25 F46 -169.0(3) . . . . ?
O2 Mn1 O3 K4 -164.13(11) . . . . ?
O2 Mn1 O3 C10 -5.3(2) . . . . ?
O2 Mn1 O4 K4 -107.8(3) . . . . ?
O2 Mn1 O4 C2 96.6(4) . . . . ?
O2 Mn1 O1 K1 -4.55(11) . . . 1_545 ?
O2 Mn1 O1 C4 -147.5(2) . . . . ?
O2 C8 C9 F17 -50.5(4) . . . . ?
O2 C8 C9 F18 68.1(4) . . . . ?
O2 C8 C9 F16 -171.6(3) . . . . ?
O2 C8 C7 F13 68.9(4) . . . . ?
O2 C8 C7 F15 -46.8(4) . . . . ?
O2 C8 C7 F14 -167.2(3) . . . . ?
O1 Mn1 O3 K4 112.2(3) . . . . ?
O1 Mn1 O3 C10 -88.9(4) . . . . ?
O1 Mn1 O4 K4 165.59(10) . . . . ?
O1 Mn1 O4 C2 10.0(2) . . . . ?
O1 C4 C2 O4 35.0(4) . . . . ?
O1 C4 C2 C3 154.7(3) . . . . ?
O1 C4 C2 C1 -81.5(4) . . . . ?
O1 C4 C6 F8 54.5(4) . . . . ?
O1 C4 C6 F7 176.2(3) . . . . ?
O1 C4 C6 F9 -64.4(4) . . . . ?
O1 C4 C5 F12 -67.5(4) . . . . ?
O1 C4 C5 F11 49.4(4) . . . . ?
O1 C4 C5 F10 169.3(3) . . . . ?
C26 C29 C28 F45 62.7(4) . . . . ?
C26 C29 C28 F43 -178.4(3) . . . . ?
C26 C29 C28 F44 -58.9(4) . . . . ?
C26 C29 C30 F38 -48.2(4) . . . . ?
C26 C29 C30 F37 -165.5(3) . . . . ?
C26 C29 C30 F39 74.7(4) . . . . ?
C29 C26 C27 F42 -57.7(4) . . . . ?
C29 C26 C27 F40 64.5(4) . . . . ?
C29 C26 C27 F41 -176.4(3) . . . . ?
C29 C26 C25 F47 -47.6(4) . . . . ?
C29 C26 C25 F48 -164.2(3) . . . . ?
C29 C26 C25 F46 75.3(4) . . . . ?
C20 C23 C22 F28 44.2(4) . . . . ?
C20 C23 C22 F29 -76.9(4) . . . . ?
C20 C23 C22 F30 162.4(3) . . . . ?
C20 C23 C24 F33 -68.3(4) . . . . ?
C20 C23 C24 F31 53.9(4) . . . . ?
C20 C23 C24 F32 173.8(3) . . . . ?
C28 C29 C30 F38 -177.8(3) . . . . ?
C28 C29 C30 F37 64.9(4) . . . . ?
C28 C29 C30 F39 -54.8(4) . . . . ?
C4 C2 C1 F5 48.6(4) . . . . ?
C4 C2 C1 F4 166.0(3) . . . . ?
C4 C2 C1 F6 -74.4(4) . . . . ?
C23 C20 C21 F35 46.7(4) . . . . ?
C23 C20 C21 F34 -76.1(4) . . . . ?
C23 C20 C21 F36 163.7(3) . . . . ?
C23 C20 C19 F26 -68.0(4) . . . . ?
C23 C20 C19 F27 53.8(5) . . . . ?
C23 C20 C19 F25 174.1(3) . . . . ?
C3 C2 C1 F5 177.8(3) . . . . ?
C3 C2 C1 F4 -64.8(4) . . . . ?
C3 C2 C1 F6 54.8(4) . . . . ?
C2 C4 C6 F8 -64.6(4) . . . . ?
C2 C4 C6 F7 57.2(5) . . . . ?
C2 C4 C6 F9 176.5(3) . . . . ?
C2 C4 C5 F12 47.4(4) . . . . ?
C2 C4 C5 F11 164.3(3) . . . . ?
C2 C4 C5 F10 -75.8(4) . . . . ?
C30 C29 C28 F45 -170.3(3) . . . . ?
C30 C29 C28 F43 -51.4(4) . . . . ?
C30 C29 C28 F44 68.1(4) . . . . ?
C21 C20 C23 O11 -77.0(4) . . . . ?
C21 C20 C23 C22 165.4(3) . . . . ?
C21 C20 C23 C24 41.1(4) . . . . ?
C21 C20 C19 F26 165.2(3) . . . . ?
C21 C20 C19 F27 -73.0(4) . . . . ?
C21 C20 C19 F25 47.3(4) . . . . ?
C22 C23 C24 F33 164.4(3) . . . . ?
C22 C23 C24 F31 -73.4(4) . . . . ?
C22 C23 C24 F32 46.4(4) . . . . ?
C10 C8 C9 F17 68.5(4) . . . . ?
C10 C8 C9 F18 -173.0(3) . . . . ?
C10 C8 C9 F16 -52.7(5) . . . . ?
C10 C8 C7 F13 -47.0(4) . . . . ?
C10 C8 C7 F15 -162.7(3) . . . . ?
C10 C8 C7 F14 76.9(4) . . . . ?
C27 C26 C29 O12 -155.3(3) . . . . ?
C27 C26 C29 C28 85.7(4) . . . . ?
C27 C26 C29 C30 -38.5(4) . . . . ?
C27 C26 C25 F47 -177.3(3) . . . . ?
C27 C26 C25 F48 66.1(4) . . . . ?
C27 C26 C25 F46 -54.4(4) . . . . ?
C25 C26 C29 O12 80.0(3) . . . . ?
C25 C26 C29 C28 -39.0(4) . . . . ?
C25 C26 C29 C30 -163.2(3) . . . . ?
C25 C26 C27 F42 69.5(4) . . . . ?
C25 C26 C27 F40 -168.3(3) . . . . ?
C25 C26 C27 F41 -49.1(4) . . . . ?
C8 C10 C12 F19 -44.6(4) . . . . ?
C8 C10 C12 F21 -161.8(3) . . . . ?
C8 C10 C12 F20 77.0(4) . . . . ?
C8 C10 C11 F23 68.2(4) . . . . ?
C8 C10 C11 F24 -173.5(3) . . . . ?
C8 C10 C11 F22 -54.0(5) . . . . ?
C24 C23 C22 F28 173.4(3) . . . . ?
C24 C23 C22 F29 52.3(4) . . . . ?
C24 C23 C22 F30 -68.4(4) . . . . ?
C12 C10 C8 O2 79.0(4) . . . . ?
C12 C10 C8 C9 -40.7(4) . . . . ?
C12 C10 C8 C7 -164.6(3) . . . . ?
C12 C10 C11 F23 -164.2(3) . . . . ?
C12 C10 C11 F24 -45.9(4) . . . . ?
C12 C10 C11 F22 73.6(4) . . . . ?
C6 C4 C2 O4 155.2(3) . . . . ?
C6 C4 C2 C3 -85.2(4) . . . . ?
C6 C4 C2 C1 38.7(4) . . . . ?
C6 C4 C5 F12 177.5(3) . . . . ?
C6 C4 C5 F11 -65.6(4) . . . . ?
C6 C4 C5 F10 54.3(4) . . . . ?
C5 C4 C2 O4 -80.1(4) . . . . ?
C5 C4 C2 C3 39.6(4) . . . . ?
C5 C4 C2 C1 163.4(3) . . . . ?
C5 C4 C6 F8 168.3(3) . . . . ?
C5 C4 C6 F7 -69.9(4) . . . . ?
C5 C4 C6 F9 49.4(4) . . . . ?
C19 C20 C23 O11 158.7(3) . . . . ?
C19 C20 C23 C22 41.2(4) . . . . ?
C19 C20 C23 C24 -83.2(4) . . . . ?
C19 C20 C21 F35 176.5(3) . . . . ?
C19 C20 C21 F34 53.7(4) . . . . ?
C19 C20 C21 F36 -66.5(4) . . . . ?
C9 C8 C7 F13 -176.3(3) . . . . ?
C9 C8 C7 F15 68.0(4) . . . . ?
C9 C8 C7 F14 -52.5(4) . . . . ?
C7 C8 C9 F17 -164.9(3) . . . . ?
C7 C8 C9 F18 -46.3(4) . . . . ?
C7 C8 C9 F16 73.9(4) . . . . ?
C11 C10 C8 O2 -156.4(3) . . . . ?
C11 C10 C8 C9 84.0(4) . . . . ?
C11 C10 C8 C7 -39.9(5) . . . . ?
C11 C10 C12 F19 -174.0(3) . . . . ?
C11 C10 C12 F21 68.8(4) . . . . ?
C11 C10 C12 F20 -52.5(4) . . . . ?
C34 O14 C35 C36 -69.0(6) . . . . ?
C17 O7 C16 C15 174.9(5) . . . . ?
C35 O14 C34 C33 -165.7(4) . . . . ?
C16 O7 C17 C18 178.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_smm_3_276_0m_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 2246388'
loop_
_audit_author_name
_audit_author_address
'Arnold L. Rheingold'
;University of California, San Diego
United States of America
;
#Added by publCIF



_audit_update_record             
;
2023-03-05 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_publcif_datablock.id            {b53ac8c0-d35b-43de-9a87-083b675cc1c1}


_refine_ls_number_constraints    6
#Added by publCIF




_diffrn_radiation_monochromator  Montel
# publcif _publ_body_element loop end
_audit_creation_date             2022-11-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
# Research reported in this publication was supported by the Office Of The
# Director, National Institutes Of Health of the National Institutes of Health
# under Award Number S10OD028585. The content is solely the responsibility of
# the authors and does not necessarily represent the official views of the
# National Institutes of Health.

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H37 F24 K2 Mn O8'
_chemical_formula_sum            'C27 H37 F24 K2 Mn O8'
_chemical_formula_weight         1078.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3681(5)
_cell_length_b                   11.9761(6)
_cell_length_c                   16.7124(8)
_cell_angle_alpha                78.016(2)
_cell_angle_beta                 70.970(2)
_cell_angle_gamma                84.166(2)
_cell_volume                     2102.67(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9059
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.058
_cell_measurement_theta_min      2.846
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.729
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.3998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1564 before and 0.1165 after correction.
The Ratio of minimum to maximum transmission is 0.5306.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63123
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         5.183
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6533
_reflns_number_total             7221
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX4 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         7221
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1169P)²+4.0924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.1904
_refine_special_details          ?
# start Validation Reply Form
_vrf_PLAT029_smm_3_276_0m        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.940 Why?  
RESPONSE: There is a large drop off in intensity at the high resolution
 shells that may be caused by the presence of significant disorder and sub-par
 crystal quality.
;
_vrf_PLAT220_smm_3_276_0m        
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.6 Ratio 
RESPONSE: There are a number of large thermal elipsoids associated with a three
 component disorder in a coordinated MTBE. These large ellipsoids adequately
 model the diffuse electron density in this region of the cell.
;
_vrf_PLAT911_smm_3_276_0m        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        455 Report
RESPONSE: See the response to PLAT029 above; also othe reflections may have been
 rejected due to high background or reflections that are partially obscured by
 the beam stop.
;
_vrf_PLAT042_smm_3_276_0m        
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check 
RESPONSE: This alert is the result of checkcif assuming a Z of 1 where Z is
 actually 2 in P-1. 
;
_vrf_PLAT213_smm_3_276_0m        
;
PROBLEM: Atom C27B            has ADP max/min Ratio .....        3.2 prolat
RESPONSE: Please see the response to PLAT220 above.
;
_vrf_PLAT222_smm_3_276_0m        
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        6.0 Ratio 
RESPONSE: Please see the response to PLAT220 above.
;
_vrf_PLAT234_smm_3_276_0m        
;
PROBLEM: Large Hirshfeld Difference C19A     --C22A     .       0.18 Ang.  
RESPONSE: C22A is bonded to the tertiary carbon C19A which has a slightly
 elongated thermal ellipsoid and is part of a two component disorder in which
 the atomic displacement parameters (ADP) were not constrained. Despite the
 Hirshfeld test mismatch this coordinated solvent electron density is
 sufficiently modeled for the purposes of this study.
;
_vrf_PLAT242_smm_3_276_0m        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C14 Check 
RESPONSE: The ADP of this tertiary carbon is normal but is smaller than the
 slightly elongated ADPs of the attached methyl groups resulting in this alert.
;
_vrf_PLAT341_smm_3_276_0m        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00715 Ang.  
RESPONSE: This alert is due to some missing high resolution data due to
 intensity drop off in the highest resoluiton shells. See the response for
 PLAT029 above.
;
_vrf_PLAT355_smm_3_276_0m        
;
PROBLEM: Long   O-H (X0.82,N0.98A)  O1       - H1       .       1.02 Ang.  
RESPONSE: The OH bond on a bridging hydroxyl is expected to be elongated due to
;
_vrf_PLAT361_smm_3_276_0m        
;
PROBLEM: Long   C(sp3)-C(sp3) Bond  C7       - C8       .       1.65 Ang.  
RESPONSE: The C-C bond of the perfluoropinacolate ligand is elongated due to
 hyperconjugation from the oxygen lone pairs into the sigma anti-bonding orbital
 of the C-C bond. Homuth, et. al, Polyhedron 2022,
 https://doi.org/10.1016/j.poly.2022.116040
;
_vrf_PLAT906_smm_3_276_0m        
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.372 Check 
RESPONSE: See the response for PLAT029 above.
;
_vrf_PLAT910_smm_3_276_0m        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          6 Note  
RESPONSE: These reflections are likely obscured by the beam stop.
;
_vrf_PLAT913_smm_3_276_0m        
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....         11 Note  
RESPONSE: These reflections are likely overflows or are obscured by the beam
 stop.
;
_vrf_PLAT977_smm_3_276_0m        
;
PROBLEM: Check Negative Difference Density on H23C      .      -0.37 eA-3  
RESPONSE: For this high abosrbing crystal a flatter difference map might have
 been obtained by using an analytical absorption correction. Due to poor
 visibility of the crystal in the loop precise mapping of the crystal faces was
 not possible.
;
# end Validation Reply Form
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H) groups, {H20A,H20B,H20C,H20D,H20E,H20F} of C20, {H21A,H21B,H21C,
  H21D,H21E,H21F} of C21, All C(H,H,H) groups
 At 1.2 times of:
  {H27G,H27H,H27I,H27J,H27K,H27L} of C27C, {H26G,H26H,H26I,H26J,H26K,H26L} of
  C26C
2. Restrained distances
 C19A-C22A
 1.52 with sigma of 0.02
 C27C-C24C
 1.5 with sigma of 0.02
 C27C-C25C
 2.45 with sigma of 0.02
 C26C-C27C
 2.45 with sigma of 0.02
 C25C-C26C
 2.45 with sigma of 0.02
 C26C-C24C = C25C-C24C
 1.5 with sigma of 0.02
 O8B-C23B
 1.42 with sigma of 0.02
 O8B-C24B
 1.42 with sigma of 0.02
 O7B-C18B
 1.43 with sigma of 0.02
 C19A-C22B
 1.52 with sigma of 0.02
 C24B-C27B
 1.54 with sigma of 0.02
 O7B-C19A
 1.43 with sigma of 0.02
 O8C-C23C
 1.42 with sigma of 0.02
 O7A-C18A
 1.43 with sigma of 0.02
 O8C-C24C
 1.42 with sigma of 0.02
 O7A-C19A
 1.43 with sigma of 0.02
 C19A-C21
 1.52 with sigma of 0.02
 C19A-C20
 1.52 with sigma of 0.02
 C24B-C26B
 1.54 with sigma of 0.02
 C23C-C24C
 2.45 with sigma of 0.02
 C25B-C24B
 1.54 with sigma of 0.02
 C13-C14
 2.42 with sigma of 0.02
 C15-C17
 2.45 with sigma of 0.02
 H23A-F5
 2 with sigma of 0.04
 C22B-C21
 2.49 with sigma of 0.04
 C27B-C25B
 2.46 with sigma of 0.04
 C26B-C27B
 2.46 with sigma of 0.04
 C22A-C20
 2.49 with sigma of 0.04
 C22A-C21
 2.49 with sigma of 0.04
 C20-C22B
 2.49 with sigma of 0.04
 C25B-C26B
 2.46 with sigma of 0.04
 C24B-C23B
 2.41 with sigma of 0.04
 C20-C21
 2.49 with sigma of 0.04
 C24C-C26C \\sim C24C-C25C \\sim C24C-C27C
 with sigma of 0.03
 C26C-C25C \\sim C25C-C27C
 with sigma of 0.04
 C24A-C27A \\sim C24A-C25A \\sim C24A-C26A
 with sigma of 0.03
 C27A-C25A \\sim C25A-C26A
 with sigma of 0.04
 O8A-C27A \\sim O8A-C25A \\sim O8A-C26A
 with sigma of 0.04
 C24B-C27B \\sim C24B-C25B \\sim C24B-C26B
 with sigma of 0.03
 C27B-C25B \\sim C25B-C26B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C24C \\sim C26C \\sim C25C \\sim C27C: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O8A \\sim C24A \\sim C27A \\sim C25A \\sim C26A \\sim C23A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C24B \\sim C27B \\sim C25B \\sim C26B \\sim C23B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(C26C) = Uanis(C25B) = Uanis(C25A)
Uanis(C24A) = Uanis(C24C) = Uanis(C24B)
Uanis(C26A) = Uanis(C23B) = Uanis(C25C)
Uanis(C23C) = Uanis(C27A) = Uanis(C26B)
Uanis(O8A) = Uanis(O8C)
Uanis(O8B) = Uanis(O8C) = Uanis(O8A)
4. Rigid body (RIGU) restrains
 C24C, C26C, C25C, C27C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8A, C24A, C27A, C25A, C26A, C23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24B, C27B, C25B, C26B, C23B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(O8A)+Sof(C24A)+Sof(C27A)+Sof(H27A)+Sof(H27B)+Sof(H27C)+Sof(C25A)+
 Sof(H25A)+Sof(H25B)+Sof(H25C)+Sof(C26A)+Sof(H26A)+Sof(H26B)+Sof(H26C)+
 Sof(C23A)+Sof(H23A)+Sof(H23B)+Sof(H23C)]+1*[Sof(O8B)+Sof(C24B)+Sof(C27B)+
 Sof(H27D)+Sof(H27E)+Sof(H27F)+Sof(C25B)+Sof(H25D)+Sof(H25E)+Sof(H25F)+
 Sof(C26B)+Sof(H26D)+Sof(H26E)+Sof(H26F)+Sof(C23B)+Sof(H23D)+Sof(H23E)+
 Sof(H23F)]+1*[Sof(O8C)+Sof(C23C)+Sof(H23G)+Sof(H23H)+Sof(H23I)+Sof(C24C)+
 Sof(C26C)+Sof(H26G)+Sof(H26H)+Sof(H26I)+Sof(H26J)+Sof(H26K)+Sof(H26L)+
 Sof(C25C)+Sof(H25G)+Sof(H25H)+Sof(H25I)+Sof(C27C)+Sof(H27G)+Sof(H27H)+
 Sof(H27I)+Sof(H27J)+Sof(H27K)+Sof(H27L)]=1 with esd of 0.0001
 Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(O7B)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C19B)=1-FVAR(1)
 Sof(C19A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(O7A)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(O8A)=Sof(C24A)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C25A)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(2)
 Sof(O8B)=Sof(C24B)=Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C25B)=
 Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=
 Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=FVAR(3)
 Sof(H26G)=Sof(H26H)=Sof(H26I)=Sof(H26J)=Sof(H26K)=Sof(H26L)=Sof(H27G)=
 Sof(H27H)=Sof(H27I)=Sof(H27J)=Sof(H27K)=Sof(H27L)=0.5*FVAR(5)
 Sof(O8C)=Sof(C23C)=Sof(H23G)=Sof(H23H)=Sof(H23I)=Sof(C24C)=Sof(C26C)=
 Sof(C25C)=Sof(H25G)=Sof(H25H)=Sof(H25I)=Sof(C27C)=FVAR(4)
6.a Free rotating group:
 O8A(C24A,C27A,C25A,C26A,C23A)
6.b Disordered Me refined with riding coordinates:
 C26C(H26G,H26H,H26I,H26J,H26K,H26L), C27C(H27G,H27H,H27I,H27J,H27K,H27L)
6.c Idealised Me refined as rotating group:
 C18B(H18A,H18B,H18C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C15(H15A,H15B,
 H15C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C20(H20D,H20E,H20F),
 C18A(H18D,H18E,H18F), C21(H21A,H21B,H21C), C21(H21D,H21E,H21F), C22A(H22A,H22B,
 H22C), C22B(H22D,H22E,H22F), C27A(H27A,H27B,H27C), C25A(H25A,H25B,H25C),
 C26A(H26A,H26B,H26C), C23A(H23A,H23B,H23C), C27B(H27D,H27E,H27F), C25B(H25D,
 H25E,H25F), C26B(H26D,H26E,H26F), C23B(H23D,H23E,H23F), C23C(H23G,H23H,H23I),
 C25C(H25G,H25H,H25I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.37756(6) 0.36252(5) 0.17770(4) 0.02463(19) Uani 1 1 d . . . . .
K1 K 0.62455(8) 0.37328(8) -0.00860(6) 0.0347(2) Uani 1 1 d . . . . .
K2 K 0.20026(8) 0.25371(8) 0.40099(6) 0.0330(2) Uani 1 1 d . . . . .
O1 O 0.3390(3) 0.4069(3) 0.0756(2) 0.0438(8) Uani 1 1 d . . . . .
O2 O 0.4667(3) 0.5007(2) 0.14137(18) 0.0301(6) Uani 1 1 d . . . . .
F12 F 0.5302(3) 0.4053(3) 0.37799(18) 0.0487(7) Uani 1 1 d . . . . .
F10 F 0.3435(3) 0.4425(2) 0.44689(17) 0.0474(7) Uani 1 1 d . . . . .
O4 O 0.2806(2) 0.2289(2) 0.23000(17) 0.0277(6) Uani 1 1 d . . . . .
F24 F 0.3048(3) -0.0738(2) 0.26840(19) 0.0504(7) Uani 1 1 d . . . . .
F22 F 0.1382(3) 0.0331(3) 0.2856(2) 0.0588(8) Uani 1 1 d . . . . .
F23 F 0.2618(3) 0.0447(2) 0.35491(17) 0.0477(7) Uani 1 1 d . . . . .
F20 F 0.1721(4) 0.1697(4) 0.1341(3) 0.0791(12) Uani 1 1 d . . . . .
F19 F 0.3567(4) 0.1725(3) 0.05154(19) 0.0654(10) Uani 1 1 d . . . . .
F21 F 0.2756(3) 0.0136(3) 0.1158(2) 0.0597(8) Uani 1 1 d . . . . .
F14 F 0.4983(3) -0.0480(3) 0.1270(2) 0.0725(11) Uani 1 1 d . . . . .
F13 F 0.5791(4) 0.0956(3) 0.0359(2) 0.0850(14) Uani 1 1 d . . . . .
F15 F 0.6645(3) 0.0138(4) 0.1278(3) 0.0925(14) Uani 1 1 d . . . . .
F17 F 0.5095(3) -0.0121(2) 0.2974(2) 0.0502(7) Uani 1 1 d . . . . .
F16 F 0.4560(3) 0.1591(2) 0.32070(16) 0.0400(6) Uani 1 1 d . . . . .
F18 F 0.6394(3) 0.1229(2) 0.2444(2) 0.0527(7) Uani 1 1 d . . . . .
O5 O 0.5130(3) 0.2387(2) 0.14113(18) 0.0317(6) Uani 1 1 d . . . . .
F7 F 0.1836(2) 0.5159(2) 0.3741(2) 0.0501(7) Uani 1 1 d . . . . .
F8 F 0.2356(3) 0.5823(2) 0.2389(2) 0.0478(7) Uani 1 1 d . . . . .
F9 F 0.2818(3) 0.6713(2) 0.3244(2) 0.0566(8) Uani 1 1 d . . . . .
O3 O 0.3677(3) 0.3872(2) 0.29056(17) 0.0279(6) Uani 1 1 d . . . . .
F11 F 0.4706(3) 0.5785(3) 0.38870(18) 0.0532(8) Uani 1 1 d . . . . .
F5 F 0.7080(2) 0.4973(3) 0.11540(17) 0.0490(7) Uani 1 1 d D . . . .
F4 F 0.6911(2) 0.5298(2) 0.24084(18) 0.0438(6) Uani 1 1 d . . . . .
F6 F 0.6308(2) 0.3718(2) 0.22686(17) 0.0389(6) Uani 1 1 d . . . . .
O6 O -0.0389(3) 0.2298(3) 0.4273(2) 0.0426(8) Uani 1 1 d . . . . .
C18B C 0.349(2) 0.095(2) 0.545(2) 0.041(4) Uani 0.434(13) 1 d D . P A 2
H18A H 0.368706 0.059711 0.494612 0.062 Uiso 0.434(13) 1 calc R U P A 2
H18B H 0.337468 0.035825 0.597078 0.062 Uiso 0.434(13) 1 calc R U P A 2
H18C H 0.418584 0.142499 0.539322 0.062 Uiso 0.434(13) 1 calc R U P A 2
C1 C 0.5024(4) 0.5375(3) 0.2021(3) 0.0289(8) Uani 1 1 d . . . . .
C2 C 0.3984(4) 0.4939(3) 0.2941(3) 0.0301(9) Uani 1 1 d . . . . .
C5 C 0.4378(4) 0.4813(4) 0.3770(3) 0.0369(10) Uani 1 1 d . . . . .
C14 C -0.1138(5) 0.2947(4) 0.3781(3) 0.0440(11) Uani 1 1 d D . . . .
C17 C -0.0199(6) 0.3693(6) 0.3045(4) 0.0622(15) Uani 1 1 d D . . . .
H17A H 0.013402 0.423203 0.327665 0.093 Uiso 1 1 calc R U . . .
H17B H -0.061248 0.411620 0.263662 0.093 Uiso 1 1 calc R U . . .
H17C H 0.048269 0.320790 0.274912 0.093 Uiso 1 1 calc R U . . .
C16 C -0.1752(7) 0.2197(5) 0.3432(5) 0.0709(19) Uani 1 1 d . . . . .
H16A H -0.113575 0.164215 0.316088 0.106 Uiso 1 1 calc R U . . .
H16B H -0.210087 0.266709 0.300264 0.106 Uiso 1 1 calc R U . . .
H16C H -0.242119 0.179079 0.390256 0.106 Uiso 1 1 calc R U . . .
C15 C -0.2066(6) 0.3712(6) 0.4312(4) 0.0645(16) Uani 1 1 d D . . . .
H15A H -0.263657 0.324337 0.481279 0.097 Uiso 1 1 calc R U . . .
H15B H -0.254140 0.418247 0.396138 0.097 Uiso 1 1 calc R U . . .
H15C H -0.162471 0.420803 0.450816 0.097 Uiso 1 1 calc R U . . .
C13 C -0.1019(6) 0.1454(5) 0.4980(4) 0.0591(15) Uani 1 1 d D . . . .
H13A H -0.044748 0.109795 0.529719 0.089 Uiso 1 1 calc R U . . .
H13B H -0.131128 0.086934 0.476372 0.089 Uiso 1 1 calc R U . . .
H13C H -0.173323 0.181304 0.536411 0.089 Uiso 1 1 calc R U . . .
O7B O 0.2384(8) 0.1653(7) 0.5529(5) 0.039(3) Uani 0.434(13) 1 d D . P A 2
C19A C 0.2185(13) 0.1758(13) 0.6219(10) 0.045(5) Uani 0.566(13) 1 d D . P A 1
C20 C 0.1370(6) 0.0919(5) 0.6973(4) 0.0618(15) Uani 1 1 d D . . . .
H20A H 0.077334 0.134728 0.738147 0.093 Uiso 0.566(13) 1 calc R U P A 1
H20B H 0.189806 0.041336 0.726529 0.093 Uiso 0.566(13) 1 calc R U P A 1
H20C H 0.091715 0.046225 0.675482 0.093 Uiso 0.566(13) 1 calc R U P A 1
H20D H 0.060951 0.106787 0.743265 0.093 Uiso 0.434(13) 1 calc R U P A 2
H20E H 0.203299 0.062001 0.722354 0.093 Uiso 0.434(13) 1 calc R U P A 2
H20F H 0.120854 0.035776 0.667410 0.093 Uiso 0.434(13) 1 calc R U P A 2
O7A O 0.1476(6) 0.2360(5) 0.5676(4) 0.045(2) Uani 0.566(13) 1 d D . P A 1
C18A C 0.045(2) 0.302(2) 0.6090(16) 0.063(6) Uani 0.566(13) 1 d D . P A 1
H18D H 0.072982 0.355523 0.635261 0.094 Uiso 0.566(13) 1 calc R U P A 1
H18E H -0.015586 0.251258 0.653734 0.094 Uiso 0.566(13) 1 calc R U P A 1
H18F H 0.006148 0.344086 0.566740 0.094 Uiso 0.566(13) 1 calc R U P A 1
C21 C 0.2742(6) 0.2562(5) 0.6580(4) 0.0618(16) Uani 1 1 d D . . . .
H21A H 0.207454 0.292201 0.699634 0.093 Uiso 0.566(13) 1 calc R U P A 1
H21B H 0.319230 0.315246 0.610941 0.093 Uiso 0.566(13) 1 calc R U P A 1
H21C H 0.331900 0.212979 0.686648 0.093 Uiso 0.566(13) 1 calc R U P A 1
H21D H 0.328904 0.302924 0.606581 0.093 Uiso 0.434(13) 1 calc R U P A 2
H21E H 0.323880 0.195409 0.682524 0.093 Uiso 0.434(13) 1 calc R U P A 2
H21F H 0.232041 0.304228 0.700624 0.093 Uiso 0.434(13) 1 calc R U P A 2
C8 C 0.3275(4) 0.1272(3) 0.2039(3) 0.0300(9) Uani 1 1 d . . . . .
C12 C 0.2599(4) 0.0300(4) 0.2775(3) 0.0404(11) Uani 1 1 d . . . . .
C11 C 0.2834(5) 0.1189(4) 0.1259(3) 0.0413(11) Uani 1 1 d . . . . .
C7 C 0.4806(4) 0.1300(3) 0.1781(3) 0.0313(9) Uani 1 1 d . . . . .
C9 C 0.5560(5) 0.0464(4) 0.1170(3) 0.0465(12) Uani 1 1 d . . . . .
C10 C 0.5208(4) 0.0988(4) 0.2610(3) 0.0378(10) Uani 1 1 d . . . . .
C6 C 0.2754(4) 0.5686(4) 0.3073(3) 0.0398(10) Uani 1 1 d . . . . .
C4 C 0.6341(4) 0.4830(4) 0.1974(3) 0.0353(9) Uani 1 1 d . . . . .
C22A C 0.319(2) 0.115(2) 0.5582(17) 0.064(6) Uani 0.566(13) 1 d D . P A 1
H22A H 0.280342 0.073597 0.529412 0.096 Uiso 0.566(13) 1 calc R U P A 1
H22B H 0.367730 0.061571 0.589119 0.096 Uiso 0.566(13) 1 calc R U P A 1
H22C H 0.374468 0.171907 0.515136 0.096 Uiso 0.566(13) 1 calc R U P A 1
C22B C 0.081(3) 0.285(3) 0.6181(19) 0.056(6) Uani 0.434(13) 1 d D . P A 2
H22D H 0.117564 0.345301 0.569191 0.085 Uiso 0.434(13) 1 calc R U P A 2
H22E H 0.040256 0.318293 0.669543 0.085 Uiso 0.434(13) 1 calc R U P A 2
H22F H 0.018935 0.246228 0.605128 0.085 Uiso 0.434(13) 1 calc R U P A 2
C19B C 0.177(2) 0.2031(19) 0.6333(16) 0.049(6) Uani 0.434(13) 1 d . . P A 2
F1 F 0.5250(3) 0.7177(2) 0.23851(18) 0.0453(7) Uani 1 1 d . . . . .
F2 F 0.4180(3) 0.7198(2) 0.1527(2) 0.0511(7) Uani 1 1 d . . . . .
F3 F 0.6153(3) 0.6967(2) 0.10810(18) 0.0522(7) Uani 1 1 d . . . . .
C3 C 0.5154(4) 0.6702(4) 0.1752(3) 0.0383(10) Uani 1 1 d . . . . .
O8A O 0.8852(5) 0.3512(5) -0.0492(4) 0.0497(13) Uani 0.515(3) 1 d DG U P B 1
C24A C 0.9416(6) 0.2428(6) -0.0237(5) 0.079(3) Uani 0.515(3) 1 d DG U P B 1
C27A C 0.8894(10) 0.2175(11) 0.0729(5) 0.087(3) Uani 0.515(3) 1 d DG U P B 1
H27A H 0.924222 0.269245 0.097041 0.130 Uiso 0.515(3) 1 calc R U P B 1
H27B H 0.911396 0.138292 0.094481 0.130 Uiso 0.515(3) 1 calc R U P B 1
H27C H 0.798582 0.228449 0.090299 0.130 Uiso 0.515(3) 1 calc R U P B 1
C25A C 1.0822(6) 0.2394(11) -0.0557(8) 0.084(4) Uani 0.515(3) 1 d DG U P B 1
H25A H 1.111131 0.278214 -0.115976 0.127 Uiso 0.515(3) 1 calc R U P B 1
H25B H 1.113550 0.159800 -0.051077 0.127 Uiso 0.515(3) 1 calc R U P B 1
H25C H 1.113242 0.278069 -0.020675 0.127 Uiso 0.515(3) 1 calc R U P B 1
C26A C 0.8881(14) 0.1730(8) -0.0681(10) 0.121(5) Uani 0.515(3) 1 d DG U P B 1
H26A H 0.799438 0.193503 -0.057757 0.181 Uiso 0.515(3) 1 calc R U P B 1
H26B H 0.898161 0.091629 -0.045195 0.181 Uiso 0.515(3) 1 calc R U P B 1
H26C H 0.932028 0.188568 -0.130131 0.181 Uiso 0.515(3) 1 calc R U P B 1
C23A C 0.9138(12) 0.4499(6) -0.0261(9) 0.248(18) Uani 0.515(3) 1 d G U P B 1
H23A H 0.836396 0.489912 0.001715 0.372 Uiso 0.515(3) 1 calc DR U P B 1
H23B H 0.962302 0.500517 -0.077937 0.372 Uiso 0.515(3) 1 calc R U P B 1
H23C H 0.962444 0.427554 0.013844 0.372 Uiso 0.515(3) 1 calc R U P B 1
O8B O 0.8512(11) 0.2578(13) -0.0536(9) 0.0497(13) Uani 0.268(3) 1 d D . P B 2
O8C O 0.8530(13) 0.2691(15) 0.0111(10) 0.0497(13) Uani 0.217(3) 1 d D . P B 3
C24B C 0.9520(17) 0.3076(16) -0.0367(13) 0.079(3) Uani 0.268(3) 1 d D U P B 2
C27B C 0.9508(15) 0.4155(19) -0.1141(12) 0.059(5) Uani 0.268(3) 1 d D U P B 2
H27D H 0.972416 0.388337 -0.168747 0.088 Uiso 0.268(3) 1 calc R U P B 2
H27E H 1.011739 0.470478 -0.118222 0.088 Uiso 0.268(3) 1 calc R U P B 2
H27F H 0.867607 0.452632 -0.101975 0.088 Uiso 0.268(3) 1 calc R U P B 2
C25B C 1.070(2) 0.237(3) -0.0802(19) 0.084(4) Uani 0.268(3) 1 d D U P B 2
H25D H 1.058449 0.155972 -0.055804 0.127 Uiso 0.268(3) 1 calc R U P B 2
H25E H 1.142694 0.262008 -0.069914 0.127 Uiso 0.268(3) 1 calc R U P B 2
H25F H 1.083580 0.249971 -0.142360 0.127 Uiso 0.268(3) 1 calc R U P B 2
C26B C 1.000(2) 0.348(2) 0.0325(13) 0.087(3) Uani 0.268(3) 1 d D U P B 2
H26D H 1.061126 0.407562 0.003011 0.130 Uiso 0.268(3) 1 calc R U P B 2
H26E H 1.038777 0.283118 0.062000 0.130 Uiso 0.268(3) 1 calc R U P B 2
H26F H 0.929277 0.379371 0.074757 0.130 Uiso 0.268(3) 1 calc R U P B 2
C23B C 0.868(4) 0.199(4) -0.122(2) 0.121(5) Uani 0.268(3) 1 d D . P B 2
H23D H 0.882797 0.117336 -0.102762 0.181 Uiso 0.268(3) 1 calc R U P B 2
H23E H 0.940121 0.228826 -0.170684 0.181 Uiso 0.268(3) 1 calc R U P B 2
H23F H 0.793506 0.210380 -0.140317 0.181 Uiso 0.268(3) 1 calc R U P B 2
C23C C 0.852(3) 0.239(4) 0.0951(12) 0.087(3) Uani 0.217(3) 1 d D . P B 3
H23G H 0.923251 0.271123 0.101602 0.130 Uiso 0.217(3) 1 calc R U P B 3
H23H H 0.856813 0.155404 0.110974 0.130 Uiso 0.217(3) 1 calc R U P B 3
H23I H 0.774526 0.268349 0.132639 0.130 Uiso 0.217(3) 1 calc R U P B 3
C24C C 0.963(2) 0.244(2) -0.0559(14) 0.079(3) Uani 0.217(3) 1 d D U P B 3
C26C C 1.066(3) 0.319(3) -0.072(2) 0.084(4) Uani 0.217(3) 1 d D U P B 3
H26G H 1.137278 0.297745 -0.118522 0.101 Uiso 0.1086(14) 1 calc R U P B 3
H26H H 1.039348 0.398748 -0.089063 0.101 Uiso 0.1086(14) 1 calc R U P B 3
H26I H 1.088838 0.311310 -0.019627 0.101 Uiso 0.1086(14) 1 calc R U P B 3
H26J H 1.039699 0.374124 -0.032953 0.101 Uiso 0.1086(14) 1 calc R U P B 3
H26K H 1.137628 0.273121 -0.062411 0.101 Uiso 0.1086(14) 1 calc R U P B 3
H26L H 1.088138 0.360559 -0.131847 0.101 Uiso 0.1086(14) 1 calc R U P B 3
C25C C 0.912(4) 0.270(4) -0.130(3) 0.121(5) Uani 0.217(3) 1 d D U P B 3
H25G H 0.850123 0.213423 -0.121581 0.181 Uiso 0.217(3) 1 calc R U P B 3
H25H H 0.979763 0.265922 -0.183451 0.181 Uiso 0.217(3) 1 calc R U P B 3
H25I H 0.872256 0.346423 -0.132953 0.181 Uiso 0.217(3) 1 calc R U P B 3
C27C C 0.996(4) 0.122(2) -0.034(3) 0.142(16) Uani 0.217(3) 1 d D U P B 3
H27G H 1.070656 0.101721 -0.078881 0.170 Uiso 0.1086(14) 1 calc R U P B 3
H27H H 1.011374 0.106073 0.021458 0.170 Uiso 0.1086(14) 1 calc R U P B 3
H27I H 0.926728 0.075995 -0.030645 0.170 Uiso 0.1086(14) 1 calc R U P B 3
H27J H 0.935183 0.087472 0.020169 0.170 Uiso 0.1086(14) 1 calc R U P B 3
H27K H 0.994465 0.083119 -0.080170 0.170 Uiso 0.1086(14) 1 calc R U P B 3
H27L H 1.079110 0.113198 -0.028067 0.170 Uiso 0.1086(14) 1 calc R U P B 3
H1 H 0.289(14) 0.356(13) 0.058(10) 0.213 Uiso 1 1 d . U . . .


_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
Mn1 K1 3.4352(11) . ?
Mn1 K1 3.7835(11) 2_665 ?
Mn1 K2 3.6463(10) . ?
Mn1 O1 1.857(3) . ?
Mn1 O2 1.912(3) . ?
Mn1 O4 1.920(3) . ?
Mn1 O5 2.059(3) . ?
Mn1 O3 1.935(3) . ?
K1 K1 3.9241(18) 2_665 ?
K1 O1 3.110(4) . ?
K1 O1 2.655(3) 2_665 ?
K1 O2 2.841(3) 2_665 ?
K1 O2 3.151(3) . ?
K1 O5 2.672(3) . ?
K1 F2 3.044(3) 2_665 ?
K1 O8A 2.814(6) . ?
K1 O8B 2.750(13) . ?
K1 O8C 2.852(15) . ?
K2 O4 2.772(3) . ?
K2 F23 2.728(3) . ?
K2 F16 2.992(3) . ?
K2 F7 3.074(3) . ?
K2 O3 2.586(3) . ?
K2 O6 2.644(3) . ?
K2 O7B 2.694(7) . ?
K2 O7A 2.618(6) . ?
O1 H1 1.02(15) . ?
O2 C1 1.371(5) . ?
F12 C5 1.321(6) . ?
F10 C5 1.337(5) . ?
O4 C8 1.377(5) . ?
F24 C12 1.314(6) . ?
F22 C12 1.343(6) . ?
F23 C12 1.350(6) . ?
F20 C11 1.325(6) . ?
F19 C11 1.325(6) . ?
F21 C11 1.322(5) . ?
F14 C9 1.318(6) . ?
F13 C9 1.312(6) . ?
F15 C9 1.313(7) . ?
F17 C10 1.341(5) . ?
F16 C10 1.330(5) . ?
F18 C10 1.334(6) . ?
O5 C7 1.352(5) . ?
F7 C6 1.347(6) . ?
F8 C6 1.334(6) . ?
F9 C6 1.333(5) . ?
O3 C2 1.376(5) . ?
F11 C5 1.327(5) . ?
F5 C4 1.340(5) . ?
F4 C4 1.345(5) . ?
F6 C4 1.320(5) . ?
O6 C14 1.437(6) . ?
O6 C13 1.425(6) . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C18B O7B 1.427(17) . ?
C1 C2 1.626(6) . ?
C1 C4 1.556(6) . ?
C1 C3 1.567(6) . ?
C2 C5 1.564(6) . ?
C2 C6 1.559(6) . ?
C14 C17 1.527(8) . ?
C14 C16 1.499(7) . ?
C14 C15 1.507(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O7B C19B 1.44(3) . ?
C19A C20 1.536(15) . ?
C19A O7A 1.442(14) . ?
C19A C21 1.518(16) . ?
C19A C22A 1.525(15) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C20 C19B 1.53(2) . ?
O7A C18A 1.403(17) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C21 C19B 1.53(2) . ?
C8 C12 1.558(6) . ?
C8 C11 1.565(6) . ?
C8 C7 1.652(6) . ?
C7 C9 1.568(6) . ?
C7 C10 1.560(6) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C22B C19B 1.44(3) . ?
F1 C3 1.340(5) . ?
F2 C3 1.328(5) . ?
F3 C3 1.320(6) . ?
O8A C24A 1.4344 . ?
O8A C23A 1.4140 . ?
C24A C27A 1.5036 . ?
C24A C25A 1.5104 . ?
C24A C26A 1.5076 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
O8B C24B 1.472(16) . ?
O8B C23B 1.417(19) . ?
O8C C23C 1.370(17) . ?
O8C C24C 1.431(16) . ?
C24B C27B 1.631(15) . ?
C24B C25B 1.558(15) . ?
C24B C26B 1.604(15) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C23C H23G 0.9800 . ?
C23C H23H 0.9800 . ?
C23C H23I 0.9800 . ?
C24C C26C 1.467(14) . ?
C24C C25C 1.492(15) . ?
C24C C27C 1.479(15) . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C26C H26J 0.9800 . ?
C26C H26K 0.9800 . ?
C26C H26L 0.9800 . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
C27C H27J 0.9800 . ?
C27C H27K 0.9800 . ?
C27C H27L 0.9800 . ?

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
K1 Mn1 K1 65.65(3) . 2_665 ?
K1 Mn1 K2 155.96(3) . . ?
K2 Mn1 K1 137.81(3) . 2_665 ?
O1 Mn1 K1 64.07(12) . . ?
O1 Mn1 K1 40.33(10) . 2_665 ?
O1 Mn1 K2 134.73(11) . . ?
O1 Mn1 O2 84.79(13) . . ?
O1 Mn1 O4 101.25(13) . . ?
O1 Mn1 O5 98.75(15) . . ?
O1 Mn1 O3 150.72(15) . . ?
O2 Mn1 K1 65.12(9) . . ?
O2 Mn1 K1 46.81(8) . 2_665 ?
O2 Mn1 K2 123.61(9) . . ?
O2 Mn1 O4 171.99(12) . . ?
O2 Mn1 O5 103.90(12) . . ?
O2 Mn1 O3 82.26(11) . . ?
O4 Mn1 K1 122.21(8) . . ?
O4 Mn1 K1 137.25(9) . 2_665 ?
O4 Mn1 K2 48.39(8) . . ?
O4 Mn1 O5 80.55(11) . . ?
O4 Mn1 O3 89.98(11) . . ?
O5 Mn1 K1 116.26(8) . 2_665 ?
O5 Mn1 K1 51.00(8) . . ?
O5 Mn1 K2 105.93(8) . . ?
O3 Mn1 K1 116.57(8) . 2_665 ?
O3 Mn1 K1 131.06(8) . . ?
O3 Mn1 K2 42.81(8) . . ?
O3 Mn1 O5 109.80(12) . . ?
Mn1 K1 Mn1 114.35(3) . 2_665 ?
Mn1 K1 K1 61.45(3) . 2_665 ?
Mn1 K1 K1 52.90(2) 2_665 2_665 ?
O1 K1 Mn1 106.36(9) 2_665 . ?
O1 K1 Mn1 32.49(6) . . ?
O1 K1 Mn1 26.92(7) 2_665 2_665 ?
O1 K1 Mn1 90.01(6) . 2_665 ?
O1 K1 K1 52.18(8) 2_665 2_665 ?
O1 K1 K1 42.42(6) . 2_665 ?
O1 K1 O1 94.60(10) 2_665 . ?
O1 K1 O2 75.75(9) 2_665 . ?
O1 K1 O2 54.97(9) 2_665 2_665 ?
O1 K1 O2 47.89(8) . . ?
O1 K1 O5 139.98(10) 2_665 . ?
O1 K1 F2 103.02(9) 2_665 2_665 ?
O1 K1 O8A 85.47(15) 2_665 . ?
O1 K1 O8B 107.8(3) 2_665 . ?
O1 K1 O8C 108.2(4) 2_665 . ?
O2 K1 Mn1 29.39(5) 2_665 2_665 ?
O2 K1 Mn1 91.96(5) . 2_665 ?
O2 K1 Mn1 33.39(5) . . ?
O2 K1 Mn1 105.42(7) 2_665 . ?
O2 K1 K1 52.61(6) 2_665 2_665 ?
O2 K1 K1 45.74(5) . 2_665 ?
O2 K1 O1 73.97(8) 2_665 . ?
O2 K1 O2 98.35(7) 2_665 . ?
O2 K1 F2 53.60(7) 2_665 2_665 ?
O2 K1 O8C 138.7(3) 2_665 . ?
O5 K1 Mn1 36.79(6) . . ?
O5 K1 Mn1 150.58(7) . 2_665 ?
O5 K1 K1 97.98(7) . 2_665 ?
O5 K1 O1 61.40(9) . . ?
O5 K1 O2 64.38(8) . . ?
O5 K1 O2 132.18(9) . 2_665 ?
O5 K1 F2 108.40(9) . 2_665 ?
O5 K1 O8A 111.00(14) . . ?
O5 K1 O8B 99.5(3) . . ?
O5 K1 O8C 86.2(3) . . ?
F2 K1 Mn1 76.57(5) 2_665 2_665 ?
F2 K1 Mn1 116.20(7) 2_665 . ?
F2 K1 K1 99.35(6) 2_665 2_665 ?
F2 K1 O1 90.73(9) 2_665 . ?
F2 K1 O2 137.50(8) 2_665 . ?
O8A K1 Mn1 135.44(13) . . ?
O8A K1 Mn1 95.67(12) . 2_665 ?
O8A K1 K1 135.97(14) . 2_665 ?
O8A K1 O1 167.10(15) . . ?
O8A K1 O2 115.88(14) . 2_665 ?
O8A K1 O2 120.12(15) . . ?
O8A K1 F2 101.85(15) . 2_665 ?
O8B K1 Mn1 134.4(3) . . ?
O8B K1 O1 157.6(3) . . ?
O8B K1 O2 137.4(3) . . ?
O8B K1 F2 84.2(3) . 2_665 ?
O8C K1 Mn1 115.8(3) . . ?
O8C K1 O1 147.1(3) . . ?
O8C K1 O2 114.5(3) . . ?
O8C K1 F2 106.3(3) . 2_665 ?
O4 K2 Mn1 31.19(5) . . ?
O4 K2 F16 58.93(8) . . ?
O4 K2 F7 98.88(8) . . ?
F23 K2 Mn1 84.37(6) . . ?
F23 K2 O4 58.23(8) . . ?
F23 K2 F16 52.88(8) . . ?
F23 K2 F7 156.65(8) . . ?
F16 K2 Mn1 58.88(5) . . ?
F16 K2 F7 113.50(7) . . ?
F7 K2 Mn1 72.41(6) . . ?
O3 K2 Mn1 30.56(6) . . ?
O3 K2 O4 61.03(8) . . ?
O3 K2 F23 104.91(9) . . ?
O3 K2 F16 60.09(8) . . ?
O3 K2 F7 55.08(8) . . ?
O3 K2 O6 134.32(10) . . ?
O3 K2 O7B 116.63(18) . . ?
O3 K2 O7A 122.75(15) . . ?
O6 K2 Mn1 114.36(8) . . ?
O6 K2 O4 96.22(10) . . ?
O6 K2 F23 92.00(10) . . ?
O6 K2 F16 143.47(10) . . ?
O6 K2 F7 95.37(9) . . ?
O6 K2 O7B 105.58(19) . . ?
O7B K2 Mn1 139.66(18) . . ?
O7B K2 O4 141.31(19) . . ?
O7B K2 F23 88.96(18) . . ?
O7B K2 F16 85.69(19) . . ?
O7B K2 F7 110.18(18) . . ?
O7A K2 Mn1 153.22(14) . . ?
O7A K2 O4 168.20(15) . . ?
O7A K2 F23 110.71(15) . . ?
O7A K2 F16 111.94(14) . . ?
O7A K2 F7 91.71(15) . . ?
O7A K2 O6 87.92(15) . . ?
Mn1 O1 K1 112.75(14) . 2_665 ?
Mn1 O1 K1 83.44(12) . . ?
Mn1 O1 H1 120(9) . . ?
K1 O1 K1 85.40(10) 2_665 . ?
K1 O1 H1 125(8) 2_665 . ?
K1 O1 H1 112(8) . . ?
Mn1 O2 K1 81.49(10) . . ?
Mn1 O2 K1 103.80(11) . 2_665 ?
K1 O2 K1 81.65(7) 2_665 . ?
C1 O2 Mn1 116.9(2) . . ?
C1 O2 K1 130.2(2) . 2_665 ?
C1 O2 K1 129.7(2) . . ?
Mn1 O4 K2 100.42(11) . . ?
C8 O4 Mn1 118.5(2) . . ?
C8 O4 K2 123.2(2) . . ?
C12 F23 K2 119.8(3) . . ?
C10 F16 K2 142.7(2) . . ?
Mn1 O5 K1 92.20(10) . . ?
C7 O5 Mn1 115.4(2) . . ?
C7 O5 K1 143.4(2) . . ?
C6 F7 K2 114.8(2) . . ?
Mn1 O3 K2 106.63(11) . . ?
C2 O3 Mn1 115.9(2) . . ?
C2 O3 K2 129.4(2) . . ?
C14 O6 K2 126.7(3) . . ?
C13 O6 K2 117.6(3) . . ?
C13 O6 C14 115.7(4) . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
O7B C18B H18A 109.5 . . ?
O7B C18B H18B 109.5 . . ?
O7B C18B H18C 109.5 . . ?
O2 C1 C2 106.1(3) . . ?
O2 C1 C4 106.9(3) . . ?
O2 C1 C3 107.9(3) . . ?
C4 C1 C2 112.5(3) . . ?
C4 C1 C3 107.6(3) . . ?
C3 C1 C2 115.4(4) . . ?
O3 C2 C1 105.7(3) . . ?
O3 C2 C5 107.1(3) . . ?
O3 C2 C6 105.8(3) . . ?
C5 C2 C1 117.3(3) . . ?
C6 C2 C1 112.4(3) . . ?
C6 C2 C5 107.8(4) . . ?
F12 C5 F10 105.2(4) . . ?
F12 C5 F11 107.9(4) . . ?
F12 C5 C2 112.4(3) . . ?
F10 C5 C2 110.1(3) . . ?
F11 C5 F10 107.1(3) . . ?
F11 C5 C2 113.7(4) . . ?
O6 C14 C17 103.4(4) . . ?
O6 C14 C16 112.0(4) . . ?
O6 C14 C15 110.0(4) . . ?
C16 C14 C17 110.2(5) . . ?
C16 C14 C15 112.1(5) . . ?
C15 C14 C17 108.6(5) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C13 H13A 109.5 . . ?
O6 C13 H13B 109.5 . . ?
O6 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18B O7B K2 113.9(14) . . ?
C18B O7B C19B 118.2(16) . . ?
C19B O7B K2 126.0(9) . . ?
O7A C19A C20 110.8(10) . . ?
O7A C19A C21 112.3(10) . . ?
O7A C19A C22A 101.0(14) . . ?
C21 C19A C20 108.6(10) . . ?
C21 C19A C22A 111.5(15) . . ?
C22A C19A C20 112.6(15) . . ?
C19A C20 H20A 109.5 . . ?
C19A C20 H20B 109.5 . . ?
C19A C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C19B C20 H20D 109.5 . . ?
C19B C20 H20E 109.5 . . ?
C19B C20 H20F 109.5 . . ?
C19A O7A K2 127.9(7) . . ?
C18A O7A K2 116.9(10) . . ?
C18A O7A C19A 114.8(12) . . ?
O7A C18A H18D 109.5 . . ?
O7A C18A H18E 109.5 . . ?
O7A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C19A C21 H21A 109.5 . . ?
C19A C21 H21B 109.5 . . ?
C19A C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C19B C21 H21D 109.5 . . ?
C19B C21 H21E 109.5 . . ?
C19B C21 H21F 109.5 . . ?
O4 C8 C12 106.9(3) . . ?
O4 C8 C11 107.9(3) . . ?
O4 C8 C7 106.4(3) . . ?
C12 C8 C11 104.7(3) . . ?
C12 C8 C7 117.7(4) . . ?
C11 C8 C7 112.8(3) . . ?
F24 C12 F22 107.9(4) . . ?
F24 C12 F23 107.2(4) . . ?
F24 C12 C8 115.1(4) . . ?
F22 C12 F23 104.0(4) . . ?
F22 C12 C8 110.6(4) . . ?
F23 C12 C8 111.4(3) . . ?
F20 C11 C8 110.5(4) . . ?
F19 C11 F20 105.0(4) . . ?
F19 C11 C8 112.7(4) . . ?
F21 C11 F20 107.0(4) . . ?
F21 C11 F19 106.4(4) . . ?
F21 C11 C8 114.7(4) . . ?
O5 C7 C8 107.2(3) . . ?
O5 C7 C9 110.0(3) . . ?
O5 C7 C10 107.4(3) . . ?
C9 C7 C8 115.3(4) . . ?
C10 C7 C8 110.1(3) . . ?
C10 C7 C9 106.7(4) . . ?
F14 C9 C7 113.9(4) . . ?
F13 C9 F14 106.5(5) . . ?
F13 C9 F15 106.3(5) . . ?
F13 C9 C7 110.9(4) . . ?
F15 C9 F14 106.1(4) . . ?
F15 C9 C7 112.6(4) . . ?
F17 C10 C7 113.3(4) . . ?
F16 C10 F17 107.6(4) . . ?
F16 C10 F18 105.0(4) . . ?
F16 C10 C7 112.2(3) . . ?
F18 C10 F17 106.9(4) . . ?
F18 C10 C7 111.4(4) . . ?
F7 C6 C2 110.3(4) . . ?
F8 C6 F7 105.6(4) . . ?
F8 C6 C2 111.1(4) . . ?
F9 C6 F7 105.8(4) . . ?
F9 C6 F8 108.5(4) . . ?
F9 C6 C2 115.0(4) . . ?
F5 C4 F4 106.8(3) . . ?
F5 C4 C1 110.1(4) . . ?
F4 C4 C1 113.1(4) . . ?
F6 C4 F5 106.4(4) . . ?
F6 C4 F4 108.1(4) . . ?
F6 C4 C1 112.0(3) . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
O7B C19B C20 103.4(14) . . ?
O7B C19B C21 108.2(15) . . ?
O7B C19B C22B 105.9(18) . . ?
C21 C19B C20 108.4(14) . . ?
C22B C19B C20 118(2) . . ?
C22B C19B C21 112.4(19) . . ?
C3 F2 K1 113.2(3) . 2_665 ?
F1 C3 C1 112.4(3) . . ?
F2 C3 C1 111.0(3) . . ?
F2 C3 F1 107.9(4) . . ?
F3 C3 C1 111.1(4) . . ?
F3 C3 F1 107.2(3) . . ?
F3 C3 F2 107.0(4) . . ?
C24A O8A K1 119.3(4) . . ?
C23A O8A K1 102.3(5) . . ?
C23A O8A C24A 119.6 . . ?
O8A C24A C27A 104.9 . . ?
O8A C24A C25A 114.2 . . ?
O8A C24A C26A 97.7 . . ?
C27A C24A C25A 112.8 . . ?
C27A C24A C26A 114.1 . . ?
C26A C24A C25A 112.1 . . ?
C24A C27A H27A 109.5 . . ?
C24A C27A H27B 109.5 . . ?
C24A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O8A C23A H23A 109.5 . . ?
O8A C23A H23B 109.5 . . ?
O8A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C24B O8B K1 114.7(11) . . ?
C23B O8B K1 113.4(19) . . ?
C23B O8B C24B 125(2) . . ?
C23C O8C K1 113.9(13) . . ?
C23C O8C C24C 119.1(16) . . ?
C24C O8C K1 127.0(12) . . ?
O8B C24B C27B 89.3(13) . . ?
O8B C24B C25B 103.3(17) . . ?
O8B C24B C26B 147.2(18) . . ?
C25B C24B C27B 101.8(15) . . ?
C25B C24B C26B 99.2(14) . . ?
C26B C24B C27B 109.1(15) . . ?
C24B C27B H27D 109.5 . . ?
C24B C27B H27E 109.5 . . ?
C24B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
O8B C23B H23D 109.5 . . ?
O8B C23B H23E 109.5 . . ?
O8B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O8C C23C H23G 109.5 . . ?
O8C C23C H23H 109.5 . . ?
O8C C23C H23I 109.5 . . ?
H23G C23C H23H 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
O8C C24C C26C 114(2) . . ?
O8C C24C C25C 99(3) . . ?
O8C C24C C27C 107(2) . . ?
C26C C24C C25C 110.1(15) . . ?
C26C C24C C27C 113.4(16) . . ?
C27C C24C C25C 112.2(16) . . ?
C24C C26C H26G 109.5 . . ?
C24C C26C H26H 109.5 . . ?
C24C C26C H26I 109.5 . . ?
H26G C26C H26H 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
H26J C26C H26K 109.5 . . ?
H26J C26C H26L 109.5 . . ?
H26K C26C H26L 109.5 . . ?
C24C C25C H25G 109.5 . . ?
C24C C25C H25H 109.5 . . ?
C24C C25C H25I 109.5 . . ?
H25G C25C H25H 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
C24C C27C H27G 109.5 . . ?
C24C C27C H27H 109.5 . . ?
C24C C27C H27I 109.5 . . ?
H27G C27C H27H 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
H27J C27C H27K 109.5 . . ?
H27J C27C H27L 109.5 . . ?
H27K C27C H27L 109.5 . . ?

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 O2 C1 C2 -30.1(4) . . . . ?
Mn1 O2 C1 C4 90.2(3) . . . . ?
Mn1 O2 C1 C3 -154.3(3) . . . . ?
Mn1 O4 C8 C12 158.7(3) . . . . ?
Mn1 O4 C8 C11 -89.2(3) . . . . ?
Mn1 O4 C8 C7 32.1(4) . . . . ?
Mn1 O5 C7 C8 26.3(4) . . . . ?
Mn1 O5 C7 C9 152.3(3) . . . . ?
Mn1 O5 C7 C10 -92.0(3) . . . . ?
Mn1 O3 C2 C1 -31.2(4) . . . . ?
Mn1 O3 C2 C5 -157.0(3) . . . . ?
Mn1 O3 C2 C6 88.2(3) . . . . ?
K1 Mn1 O1 K1 82.20(14) 2_665 . . . ?
K1 Mn1 O1 K1 -82.20(14) . . . 2_665 ?
K1 O2 C1 C2 -132.0(3) . . . . ?
K1 O2 C1 C2 111.0(3) 2_665 . . . ?
K1 O2 C1 C4 -128.6(3) 2_665 . . . ?
K1 O2 C1 C4 -11.6(4) . . . . ?
K1 O2 C1 C3 103.8(3) . . . . ?
K1 O2 C1 C3 -13.2(5) 2_665 . . . ?
K1 O5 C7 C8 -109.1(4) . . . . ?
K1 O5 C7 C9 16.9(6) . . . . ?
K1 O5 C7 C10 132.6(4) . . . . ?
K1 F2 C3 C1 -56.5(4) 2_665 . . . ?
K1 F2 C3 F1 180.0(2) 2_665 . . . ?
K1 F2 C3 F3 64.9(3) 2_665 . . . ?
K1 O8A C24A C27A -60.9(5) . . . . ?
K1 O8A C24A C25A 175.1(5) . . . . ?
K1 O8A C24A C26A 56.6(5) . . . . ?
K1 O8B C24B C27B -69.9(13) . . . . ?
K1 O8B C24B C25B -171.8(13) . . . . ?
K1 O8B C24B C26B 56(3) . . . . ?
K1 O8C C24C C26C 108(2) . . . . ?
K1 O8C C24C C25C -9(2) . . . . ?
K1 O8C C24C C27C -126(2) . . . . ?
K2 Mn1 O1 K1 -161.39(8) . . . . ?
K2 Mn1 O1 K1 116.41(12) . . . 2_665 ?
K2 O4 C8 C12 31.7(4) . . . . ?
K2 O4 C8 C11 143.9(3) . . . . ?
K2 O4 C8 C7 -94.9(3) . . . . ?
K2 F23 C12 F24 173.9(2) . . . . ?
K2 F23 C12 F22 -72.0(3) . . . . ?
K2 F23 C12 C8 47.1(4) . . . . ?
K2 F16 C10 F17 -85.8(5) . . . . ?
K2 F16 C10 F18 160.6(3) . . . . ?
K2 F16 C10 C7 39.4(6) . . . . ?
K2 F7 C6 F8 88.1(3) . . . . ?
K2 F7 C6 F9 -157.0(3) . . . . ?
K2 F7 C6 C2 -32.0(4) . . . . ?
K2 O3 C2 C1 -175.4(2) . . . . ?
K2 O3 C2 C5 58.8(4) . . . . ?
K2 O3 C2 C6 -55.9(4) . . . . ?
K2 O6 C14 C17 5.4(5) . . . . ?
K2 O6 C14 C16 124.0(5) . . . . ?
K2 O6 C14 C15 -110.5(4) . . . . ?
K2 O7B C19B C20 132.5(9) . . . . ?
K2 O7B C19B C21 -112.7(11) . . . . ?
K2 O7B C19B C22B 8(2) . . . . ?
O2 Mn1 O1 K1 64.82(10) . . . . ?
O2 Mn1 O1 K1 -17.38(16) . . . 2_665 ?
O2 C1 C2 O3 38.0(4) . . . . ?
O2 C1 C2 C5 157.3(3) . . . . ?
O2 C1 C2 C6 -77.0(4) . . . . ?
O2 C1 C4 F5 47.9(4) . . . . ?
O2 C1 C4 F4 167.2(3) . . . . ?
O2 C1 C4 F6 -70.3(4) . . . . ?
O2 C1 C3 F1 167.2(4) . . . . ?
O2 C1 C3 F2 46.3(5) . . . . ?
O2 C1 C3 F3 -72.6(4) . . . . ?
O4 Mn1 O1 K1 -120.50(10) . . . . ?
O4 Mn1 O1 K1 157.29(15) . . . 2_665 ?
O4 C8 C12 F24 -171.5(4) . . . . ?
O4 C8 C12 F22 66.0(4) . . . . ?
O4 C8 C12 F23 -49.3(5) . . . . ?
O4 C8 C11 F20 -32.8(5) . . . . ?
O4 C8 C11 F19 84.3(5) . . . . ?
O4 C8 C11 F21 -153.8(4) . . . . ?
O4 C8 C7 O5 -36.4(4) . . . . ?
O4 C8 C7 C9 -159.2(3) . . . . ?
O4 C8 C7 C10 80.1(4) . . . . ?
O5 Mn1 O1 K1 -120.68(15) . . . 2_665 ?
O5 Mn1 O1 K1 -38.48(10) . . . . ?
O5 C7 C9 F14 -152.4(4) . . . . ?
O5 C7 C9 F13 -32.3(6) . . . . ?
O5 C7 C9 F15 86.7(5) . . . . ?
O5 C7 C10 F17 -171.3(3) . . . . ?
O5 C7 C10 F16 66.6(4) . . . . ?
O5 C7 C10 F18 -50.8(4) . . . . ?
O3 Mn1 O1 K1 128.8(2) . . . . ?
O3 Mn1 O1 K1 46.6(3) . . . 2_665 ?
O3 C2 C5 F12 56.8(4) . . . . ?
O3 C2 C5 F10 -60.1(4) . . . . ?
O3 C2 C5 F11 179.8(4) . . . . ?
O3 C2 C6 F7 51.5(4) . . . . ?
O3 C2 C6 F8 -65.3(4) . . . . ?
O3 C2 C6 F9 171.0(4) . . . . ?
C18B O7B C19B C20 -64(2) . . . . ?
C18B O7B C19B C21 51(2) . . . . ?
C18B O7B C19B C22B 172(2) . . . . ?
C1 C2 C5 F12 -61.7(5) . . . . ?
C1 C2 C5 F10 -178.6(3) . . . . ?
C1 C2 C5 F11 61.2(5) . . . . ?
C1 C2 C6 F7 166.4(3) . . . . ?
C1 C2 C6 F8 49.7(4) . . . . ?
C1 C2 C6 F9 -74.0(5) . . . . ?
C2 C1 C4 F5 164.0(3) . . . . ?
C2 C1 C4 F4 -76.6(4) . . . . ?
C2 C1 C4 F6 45.9(5) . . . . ?
C2 C1 C3 F1 48.8(5) . . . . ?
C2 C1 C3 F2 -72.1(5) . . . . ?
C2 C1 C3 F3 169.0(3) . . . . ?
C5 C2 C6 F7 -62.8(4) . . . . ?
C5 C2 C6 F8 -179.6(3) . . . . ?
C5 C2 C6 F9 56.8(5) . . . . ?
C13 O6 C14 C17 -175.6(5) . . . . ?
C13 O6 C14 C16 -56.9(6) . . . . ?
C13 O6 C14 C15 68.6(6) . . . . ?
C20 C19A O7A K2 -126.4(8) . . . . ?
C20 C19A O7A C18A 60.5(18) . . . . ?
C21 C19A O7A K2 112.0(9) . . . . ?
C21 C19A O7A C18A -61.2(18) . . . . ?
C8 C7 C9 F14 -31.1(6) . . . . ?
C8 C7 C9 F13 89.0(5) . . . . ?
C8 C7 C9 F15 -152.0(4) . . . . ?
C8 C7 C10 F17 72.3(4) . . . . ?
C8 C7 C10 F16 -49.8(5) . . . . ?
C8 C7 C10 F18 -167.2(3) . . . . ?
C12 C8 C11 F20 80.8(5) . . . . ?
C12 C8 C11 F19 -162.1(4) . . . . ?
C12 C8 C11 F21 -40.2(5) . . . . ?
C12 C8 C7 O5 -156.2(4) . . . . ?
C12 C8 C7 C9 81.0(5) . . . . ?
C12 C8 C7 C10 -39.7(5) . . . . ?
C11 C8 C12 F24 74.2(5) . . . . ?
C11 C8 C12 F22 -48.3(5) . . . . ?
C11 C8 C12 F23 -163.6(4) . . . . ?
C11 C8 C7 O5 81.8(4) . . . . ?
C11 C8 C7 C9 -41.0(5) . . . . ?
C11 C8 C7 C10 -161.8(3) . . . . ?
C7 C8 C12 F24 -51.9(5) . . . . ?
C7 C8 C12 F22 -174.5(3) . . . . ?
C7 C8 C12 F23 70.3(5) . . . . ?
C7 C8 C11 F20 -150.0(4) . . . . ?
C7 C8 C11 F19 -33.0(5) . . . . ?
C7 C8 C11 F21 88.9(5) . . . . ?
C9 C7 C10 F17 -53.5(5) . . . . ?
C9 C7 C10 F16 -175.5(4) . . . . ?
C9 C7 C10 F18 67.0(4) . . . . ?
C10 C7 C9 F14 91.4(5) . . . . ?
C10 C7 C9 F13 -148.4(4) . . . . ?
C10 C7 C9 F15 -29.4(5) . . . . ?
C6 C2 C5 F12 170.3(3) . . . . ?
C6 C2 C5 F10 53.4(5) . . . . ?
C6 C2 C5 F11 -66.8(5) . . . . ?
C4 C1 C2 O3 -78.6(4) . . . . ?
C4 C1 C2 C5 40.6(5) . . . . ?
C4 C1 C2 C6 166.4(3) . . . . ?
C4 C1 C3 F1 -77.7(5) . . . . ?
C4 C1 C3 F2 161.4(4) . . . . ?
C4 C1 C3 F3 42.4(4) . . . . ?
C22A C19A O7A K2 -6.9(17) . . . . ?
C22A C19A O7A C18A 180.0(19) . . . . ?
C3 C1 C2 O3 157.4(3) . . . . ?
C3 C1 C2 C5 -83.3(5) . . . . ?
C3 C1 C2 C6 42.4(5) . . . . ?
C3 C1 C4 F5 -67.8(4) . . . . ?
C3 C1 C4 F4 51.5(5) . . . . ?
C3 C1 C4 F6 174.1(3) . . . . ?
C23A O8A C24A C27A 65.9 . . . . ?
C23A O8A C24A C25A -58.0 . . . . ?
C23A O8A C24A C26A -176.5 . . . . ?
C23B O8B C24B C27B 78(3) . . . . ?
C23B O8B C24B C25B -24(3) . . . . ?
C23B O8B C24B C26B -156(3) . . . . ?
C23C O8C C24C C26C -74(4) . . . . ?
C23C O8C C24C C25C 169(3) . . . . ?
C23C O8C C24C C27C 52(4) . . . . ?

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