#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:56:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179996 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/90/7029098.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7029098
loop_
_publ_author_name
'Perrin, Andrea'
'Myers, Dominic'
'Fucke, Katharina'
'Musa, Osama M.'
'Steed, Jonathan W.'
_publ_section_title
;
 N-Alkyl pyrrolidone ether podands as versatile alkali metal ion chelants.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3153
_journal_page_last               3161
_journal_paper_doi               10.1039/c3dt53001a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C48 H84 F24 K4 N8 O14 P4'
_chemical_formula_sum            'C48 H84 F24 K4 N8 O14 P4'
_chemical_formula_weight         1733.49
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-02-04
_audit_creation_method
;
  Olex2 1.2
  (compiled Nov  5 2012 18:25:38, GUI svn.r4372)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.458(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   41.2572(13)
_cell_length_b                   12.8318(4)
_cell_length_c                   45.5789(17)
_cell_measurement_reflns_used    5277
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      28.4084
_cell_measurement_theta_min      2.5519
_cell_volume                     22457.1(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_details
;
  1 omega    2.00   34.25   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4065   38.0000  -30.0000 43

  2 omega  -33.00   47.25   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4065   38.0000  120.0000 107

  3 omega  -67.00   29.00   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4065   95.0000   -3.0000 128

  4 omega   60.00  113.25   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -       25.7190  179.0000 -150.0000 71

  5 omega -100.00    5.75   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4065  -57.0000    0.0000 141

  6 omega -115.00  -34.00   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4065 -179.0000  120.0000 108

  7 omega -100.00    5.75   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4065  -57.0000 -180.0000 141

  8 omega   -7.00   86.00   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -       25.7190   57.0000  -30.0000 124

  9 omega  -23.00   28.00   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -       25.7190   95.0000  176.0000 68
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0165522000
_diffrn_orient_matrix_UB_12      -0.0224892000
_diffrn_orient_matrix_UB_13      0.0082463000
_diffrn_orient_matrix_UB_21      0.0048257000
_diffrn_orient_matrix_UB_22      0.0088358000
_diffrn_orient_matrix_UB_23      -0.0132251000
_diffrn_orient_matrix_UB_31      0.0066268000
_diffrn_orient_matrix_UB_32      0.0496900000
_diffrn_orient_matrix_UB_33      0.0060746000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.2077
_diffrn_reflns_av_unetI/netI     0.1902
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            118863
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.63
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             10704
_exptl_crystal_size_max          0.6726
_exptl_crystal_size_mid          0.1765
_exptl_crystal_size_min          0.0362
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1387
_refine_ls_number_reflns         25414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.2262
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2819
_reflns_number_gt                10209
_reflns_number_total             25414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53001a.txt
_cod_data_source_block           bishep_kpf6_meoh
_cod_original_cell_volume        22457.2(13)
_cod_database_code               7029098
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C12 H20 N2 O3 K P F6'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  {H6A,H6B} of C6, {H8A,H8B} of C8, {H21A,H21B} of C21, {H5A,H5B} of C5, {H2C,
  H2D} of C2, {H50A,H50B} of C50, {H56A,H56B} of C56, {H66A,H66B} of C66, {H64A,
  H64B} of C64, {H52A,H52B} of C52, {H16A,H16B} of C16, {H26A,H26B} of C26,
  {H38A,H38B} of C38, {H20,H2B} of C20, {H34A,H34B} of C34, {H29A,H29B} of C29,
  {H47A,H47B} of C47, {H57A,H57B} of C57, {H65A,H65B} of C65, {H6,H68} of C68,
  {H31A,H31B} of C31, {H53A,H53B} of C53, {H9A,H9B} of C9, {H51A,H51B} of C51,
  {H40A,H40B} of C40, {H45A,H45B} of C45, {H54A,H54B} of C54, {H55A,H55B} of
  C55, {H27A,H27B} of C27, {H23A,H23B} of C23, {H4,H41} of C41, {H22A,H22B} of
  C22, {H43A,H43B} of C43, {H15A,H15B} of C15, {H4A,H4B} of C4, {H18A,H18B} of
  C18, {H14A,H14B} of C14, {H19A,H19B} of C19, {H62A,H62B} of C62, {H7A,H7B} of
  C7, {H32A,H32B} of C32, {H33A,H33B} of C33, {H44A,H44B} of C44, {H42A,H42B}
  of C42, {H35A,H35B} of C35, {H11A,H11B} of C11, {H2A,H17} of C17, {H63A,H63B}
  of C63, {H46A,H46B} of C46, {H59A,H59B} of C59, {H10A,H10B} of C10, {H30A,
  H30B} of C30, {H67A,H67B} of C67, {H3A,H3B} of C3, {H71A,H71B} of C71, {H28A,
  H28B} of C28, {H39A,H39B} of C39, {H70A,H70B} of C70, {H69A,H69B} of C69,
  {H58A,H58B} of C58
2. Others
 Fixed Sof: O3S(0.5) O4S(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C21(H21A,H21B), C5(H5A,H5B), C2(H2C,H2D), C23(H23A,
 H23B), C41(H4,H41), C22(H22A,H22B), C43(H43A,H43B), C15(H15A,H15B), C4(H4A,
 H4B), C18(H18A,H18B), C14(H14A,H14B), C19(H19A,H19B), C62(H62A,H62B), C7(H7A,
 H7B), C32(H32A,H32B), C33(H33A,H33B), C44(H44A,H44B), C42(H42A,H42B), C35(H35A,
 H35B), C11(H11A,H11B), C17(H2A,H17), C63(H63A,H63B), C46(H46A,H46B), C59(H59A,
 H59B), C10(H10A,H10B), C30(H30A,H30B), C67(H67A,H67B), C3(H3A,H3B), C50(H50A,
 H50B), C56(H56A,H56B), C66(H66A,H66B), C64(H64A,H64B), C52(H52A,H52B),
 C16(H16A,H16B), C26(H26A,H26B), C38(H38A,H38B), C20(H20,H2B), C34(H34A,H34B),
 C29(H29A,H29B), C47(H47A,H47B), C57(H57A,H57B), C65(H65A,H65B), C68(H6,H68),
 C31(H31A,H31B), C53(H53A,H53B), C9(H9A,H9B), C51(H51A,H51B), C40(H40A,H40B),
 C45(H45A,H45B), C54(H54A,H54B), C55(H55A,H55B), C27(H27A,H27B), C58(H58A,H58B),
  C69(H69A,H69B), C70(H70A,H70B), C39(H39A,H39B), C28(H28A,H28B), C71(H71A,H71B)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
K5 K 0.94938(3) 0.98931(11) 0.23057(3) 0.0341(4) Uani 1 1 d .
K2 K 0.88231(3) 0.51662(11) -0.06570(3) 0.0356(4) Uani 1 1 d .
K4 K 0.78120(4) 0.84578(11) -0.12046(3) 0.0330(3) Uani 1 1 d .
K1 K 0.78203(4) 0.53297(11) -0.09824(3) 0.0364(4) Uani 1 1 d .
K3 K 0.87684(3) 0.84796(11) -0.05354(3) 0.0333(3) Uani 1 1 d .
P2 P 0.94966(4) 0.39778(14) -0.08608(4) 0.0335(4) Uani 1 1 d .
K6 K 0.95812(4) 1.31599(12) 0.21264(3) 0.0413(4) Uani 1 1 d .
P5 P 0.88440(5) 0.86831(14) 0.25086(4) 0.0365(4) Uani 1 1 d .
P1 P 0.71598(4) 0.37796(14) -0.08669(4) 0.0359(4) Uani 1 1 d .
P4 P 0.74321(5) 0.98971(15) -0.19516(5) 0.0426(5) Uani 1 1 d .
P3 P 0.91610(5) 0.98915(15) 0.01964(5) 0.0438(5) Uani 1 1 d .
F29 F 0.90682(9) 0.9679(3) 0.26817(9) 0.0408(9) Uani 1 1 d .
F28 F 0.85024(9) 0.9205(3) 0.25276(9) 0.0456(10) Uani 1 1 d .
F5 F 0.74846(9) 0.3318(3) -0.09438(10) 0.0471(10) Uani 1 1 d .
F26 F 0.91961(10) 0.8178(3) 0.24898(10) 0.0479(11) Uani 1 1 d .
O10 O 0.80853(11) 0.8883(3) -0.05723(10) 0.0385(11) Uani 1 1 d .
F30 F 0.89275(10) 0.8141(3) 0.28448(9) 0.0480(10) Uani 1 1 d .
F3 F 0.68434(10) 0.4259(3) -0.07906(9) 0.0519(11) Uani 1 1 d .
O11 O 0.73385(11) 0.9833(3) -0.10615(10) 0.0364(11) Uani 1 1 d .
F1 F 0.71128(10) 0.4667(3) -0.11296(9) 0.0474(10) Uani 1 1 d .
O8 O 0.93190(11) 0.9880(3) -0.06427(11) 0.0427(12) Uani 1 1 d .
F25 F 0.87737(10) 0.9248(3) 0.21759(9) 0.0512(11) Uani 1 1 d .
F4 F 0.74248(10) 0.4538(3) -0.06113(9) 0.0521(11) Uani 1 1 d .
F22 F 0.77240(11) 1.0526(4) -0.20207(10) 0.0619(12) Uani 1 1 d .
O3 O 0.83266(11) 0.4344(4) -0.11839(11) 0.0460(13) Uani 1 1 d .
O4 O 0.83184(12) 0.4384(4) -0.04655(12) 0.0508(13) Uani 1 1 d .
O5 O 0.92204(11) 0.4318(3) -0.00379(10) 0.0395(12) Uani 1 1 d .
F27 F 0.86286(11) 0.7700(3) 0.23346(11) 0.0646(13) Uani 1 1 d .
O12 O 0.73931(11) 0.7115(3) -0.10491(11) 0.0393(11) Uani 1 1 d .
N1 N 0.73923(13) 0.6352(4) -0.19541(11) 0.0326(13) Uani 1 1 d .
O6 O 0.88361(11) 0.6615(3) -0.02106(10) 0.0381(11) Uani 1 1 d .
F13 F 0.89083(12) 1.0199(3) -0.01565(9) 0.0648(14) Uani 1 1 d .
O16 O 0.92784(10) 1.1834(3) 0.24515(10) 0.0372(11) Uani 1 1 d .
N4 N 0.93005(13) 0.6310(4) 0.02466(11) 0.0327(13) Uani 1 1 d .
F6 F 0.72154(11) 0.2914(3) -0.06048(10) 0.0609(13) Uani 1 1 d .
F2 F 0.69048(11) 0.3034(3) -0.11271(11) 0.0681(13) Uani 1 1 d .
O2 O 0.74304(10) 0.4390(3) -0.16496(10) 0.0375(11) Uani 1 1 d .
O1 O 0.78549(10) 0.6574(3) -0.14923(10) 0.0369(11) Uani 1 1 d .
O9 O 0.84225(12) 0.9438(4) -0.10917(11) 0.0445(12) Uani 1 1 d .
F19 F 0.76169(14) 1.0218(3) -0.15889(10) 0.0770(15) Uani 1 1 d .
N7 N 0.78980(15) 1.0499(4) -0.04918(13) 0.0443(15) Uani 1 1 d .
F23 F 0.72041(12) 1.0918(4) -0.20115(12) 0.0787(15) Uani 1 1 d .
F24 F 0.72623(13) 0.9574(4) -0.23087(10) 0.0792(15) Uani 1 1 d .
N2 N 0.80502(12) 0.3329(4) -0.16123(13) 0.0335(13) Uani 1 1 d .
N6 N 0.87708(14) 1.0681(4) -0.11813(13) 0.0385(14) Uani 1 1 d .
O13 O 1.00299(12) 0.9283(5) 0.21167(14) 0.080(2) Uani 1 1 d .
C1 C 0.77235(16) 0.6575(5) -0.17847(16) 0.0327(15) Uani 1 1 d .
N3 N 0.85918(14) 0.3353(4) -0.00393(13) 0.0393(14) Uani 1 1 d .
F18 F 0.94073(14) 0.9581(4) 0.05401(10) 0.0900(18) Uani 1 1 d .
C24 C 0.89718(17) 0.6568(5) 0.00822(16) 0.0358(16) Uani 1 1 d .
O14 O 0.91846(12) 0.8671(4) 0.17037(11) 0.0462(13) Uani 1 1 d .
C12 C 0.82961(15) 0.4011(5) -0.14463(16) 0.0327(16) Uani 1 1 d .
N5 N 0.96792(14) 0.8003(5) -0.07293(15) 0.0476(16) Uani 1 1 d .
F21 F 0.76692(14) 0.8882(3) -0.18724(11) 0.0781(16) Uani 1 1 d .
N11 N 0.87095(13) 1.2326(4) 0.23163(14) 0.0425(15) Uani 1 1 d .
C6 C 0.71017(15) 0.4848(5) -0.18294(15) 0.0372(17) Uani 1 1 d .
H6A H 0.6925 0.4636 -0.1742 0.045 Uiso 1 1 calc R
H6B H 0.7024 0.4609 -0.2051 0.045 Uiso 1 1 calc R
O15 O 0.93885(17) 1.1232(4) 0.18307(12) 0.0686(18) Uani 1 1 d .
C8 C 0.77913(16) 0.2881(5) -0.15057(15) 0.0379(17) Uani 1 1 d .
H8A H 0.7856 0.3035 -0.1279 0.046 Uiso 1 1 calc R
H8B H 0.7792 0.2115 -0.1530 0.046 Uiso 1 1 calc R
N8 N 0.69398(14) 0.8079(4) -0.10154(15) 0.0423(15) Uani 1 1 d .
O18 O 0.97890(12) 1.4064(5) 0.27205(12) 0.0690(18) Uani 1 1 d .
O1S O 0.80858(13) 0.6683(4) -0.04345(12) 0.0583(15) Uani 1 1 d .
C21 C 0.93822(18) 0.6302(6) 0.05888(16) 0.0462(19) Uani 1 1 d .
H21A H 0.9610 0.6637 0.0703 0.055 Uiso 1 1 calc R
H21B H 0.9387 0.5581 0.0668 0.055 Uiso 1 1 calc R
C5 C 0.71402(16) 0.6007(5) -0.18160(15) 0.0346(16) Uani 1 1 d .
H5A H 0.6911 0.6333 -0.1932 0.041 Uiso 1 1 calc R
H5B H 0.7218 0.6240 -0.1594 0.041 Uiso 1 1 calc R
C2 C 0.79094(18) 0.6768(5) -0.20030(16) 0.0435(18) Uani 1 1 d .
H2C H 0.8056 0.6161 -0.2008 0.052 Uiso 1 1 calc R
H2D H 0.8060 0.7392 -0.1937 0.052 Uiso 1 1 calc R
C23 C 0.87862(17) 0.6787(6) 0.03039(15) 0.0418(18) Uani 1 1 d .
H23A H 0.8633 0.6199 0.0309 0.050 Uiso 1 1 calc R
H23B H 0.8645 0.7431 0.0243 0.050 Uiso 1 1 calc R
N12 N 0.93789(17) 1.5281(4) 0.27042(13) 0.0454(16) Uani 1 1 d .
O17 O 0.89601(12) 1.4138(4) 0.21416(11) 0.0475(13) Uani 1 1 d .
C36 C 0.85719(17) 0.9835(5) -0.12568(15) 0.0348(16) Uani 1 1 d .
C48 C 0.72057(17) 0.7396(5) -0.09053(17) 0.0385(17) Uani 1 1 d .
C41 C 0.78260(17) 1.0924(5) -0.08004(15) 0.0397(17) Uani 1 1 d .
H4 H 0.7960 1.0528 -0.0905 0.048 Uiso 1 1 calc R
H41 H 0.7908 1.1655 -0.0779 0.048 Uiso 1 1 calc R
O7 O 0.91342(12) 0.7357(4) -0.08219(12) 0.0561(15) Uani 1 1 d .
O2S O 0.84543(11) 0.6872(3) -0.10041(10) 0.0410(12) Uani 1 1 d .
C49 C 1.00352(17) 0.8857(7) 0.18778(18) 0.052(2) Uani 1 1 d .
C22 C 0.90881(18) 0.6922(6) 0.06256(16) 0.0475(19) Uani 1 1 d .
H22A H 0.9153 0.7665 0.0668 0.057 Uiso 1 1 calc R
H22B H 0.9024 0.6641 0.0799 0.057 Uiso 1 1 calc R
C43 C 0.69755(16) 0.9764(6) -0.12470(17) 0.0441(18) Uani 1 1 d .
H43A H 0.6927 1.0124 -0.1451 0.053 Uiso 1 1 calc R
H43B H 0.6840 1.0114 -0.1136 0.053 Uiso 1 1 calc R
C25 C 0.93838(18) 0.7525(6) -0.09041(19) 0.048(2) Uani 1 1 d .
F17 F 0.89654(18) 1.0741(5) 0.03146(12) 0.137(3) Uani 1 1 d .
C13 C 0.83495(17) 0.4048(5) -0.02081(17) 0.0399(17) Uani 1 1 d .
C15 C 0.8308(2) 0.3824(7) 0.03064(18) 0.059(2) Uani 1 1 d .
H15A H 0.8418 0.4353 0.0471 0.071 Uiso 1 1 calc R
H15B H 0.8135 0.3428 0.0365 0.071 Uiso 1 1 calc R
C4 C 0.73082(19) 0.6388(6) -0.22957(15) 0.049(2) Uani 1 1 d .
H4A H 0.7092 0.6788 -0.2403 0.058 Uiso 1 1 calc R
H4B H 0.7281 0.5677 -0.2386 0.058 Uiso 1 1 calc R
C18 C 0.92064(18) 0.3220(5) 0.00120(18) 0.049(2) Uani 1 1 d .
H18A H 0.9278 0.3068 0.0240 0.059 Uiso 1 1 calc R
H18B H 0.9365 0.2846 -0.0070 0.059 Uiso 1 1 calc R
C14 C 0.81346(18) 0.4343(6) -0.00120(16) 0.050(2) Uani 1 1 d .
H14A H 0.8131 0.5109 0.0012 0.060 Uiso 1 1 calc R
H14B H 0.7892 0.4093 -0.0114 0.060 Uiso 1 1 calc R
C37 C 0.80082(16) 0.9520(6) -0.04076(16) 0.0377(17) Uani 1 1 d .
C19 C 0.95594(17) 0.4727(6) 0.01297(17) 0.0462(19) Uani 1 1 d .
H19A H 0.9727 0.4461 0.0037 0.055 Uiso 1 1 calc R
H19B H 0.9640 0.4512 0.0354 0.055 Uiso 1 1 calc R
F15 F 0.93159(17) 0.8990(4) 0.00621(11) 0.110(2) Uani 1 1 d .
C62 C 0.90202(18) 1.2047(5) 0.28527(16) 0.0432(18) Uani 1 1 d .
H62A H 0.9149 1.2655 0.2974 0.052 Uiso 1 1 calc R
H62B H 0.9125 1.1400 0.2967 0.052 Uiso 1 1 calc R
C61 C 0.90214(17) 1.2044(5) 0.25232(17) 0.0373(17) Uani 1 1 d .
C7 C 0.74309(17) 0.3280(5) -0.16807(18) 0.0443(19) Uani 1 1 d .
H7A H 0.7356 0.3087 -0.1906 0.053 Uiso 1 1 calc R
H7B H 0.7266 0.2965 -0.1594 0.053 Uiso 1 1 calc R
C32 C 0.88844(19) 1.1168(5) -0.08722(17) 0.0479(19) Uani 1 1 d .
H32A H 0.8741 1.0899 -0.0756 0.058 Uiso 1 1 calc R
H32B H 0.8845 1.1929 -0.0899 0.058 Uiso 1 1 calc R
N9 N 0.98635(16) 0.7996(5) 0.17546(14) 0.0469(16) Uani 1 1 d .
C33 C 0.8922(2) 1.0942(6) -0.14142(17) 0.059(2) Uani 1 1 d .
H33A H 0.9173 1.0759 -0.1337 0.071 Uiso 1 1 calc R
H33B H 0.8897 1.1695 -0.1465 0.071 Uiso 1 1 calc R
N10 N 0.90155(16) 1.0582(6) 0.13627(14) 0.0566(19) Uani 1 1 d .
C44 C 0.68649(18) 0.8648(6) -0.13061(17) 0.0474(19) Uani 1 1 d .
H44A H 0.6612 0.8617 -0.1430 0.057 Uiso 1 1 calc R
H44B H 0.6987 0.8316 -0.1432 0.057 Uiso 1 1 calc R
C42 C 0.74459(18) 1.0899(5) -0.10076(16) 0.0411(17) Uani 1 1 d .
H42A H 0.7307 1.1269 -0.0903 0.049 Uiso 1 1 calc R
H42B H 0.7410 1.1250 -0.1211 0.049 Uiso 1 1 calc R
C35 C 0.85480(19) 0.9444(6) -0.15775(15) 0.0448(19) Uani 1 1 d .
H35A H 0.8674 0.8776 -0.1559 0.054 Uiso 1 1 calc R
H35B H 0.8302 0.9342 -0.1718 0.054 Uiso 1 1 calc R
C11 C 0.85118(18) 0.4294(6) -0.16353(18) 0.055(2) Uani 1 1 d .
H11A H 0.8758 0.4098 -0.1522 0.066 Uiso 1 1 calc R
H11B H 0.8499 0.5052 -0.1678 0.066 Uiso 1 1 calc R
C17 C 0.88385(19) 0.2874(5) -0.01589(18) 0.051(2) Uani 1 1 d .
H2A H 0.8770 0.3047 -0.0385 0.061 Uiso 1 1 calc R
H17 H 0.8826 0.2108 -0.0141 0.061 Uiso 1 1 calc R
C63 C 0.86325(19) 1.2114(7) 0.27986(18) 0.059(2) Uani 1 1 d .
H63A H 0.8594 1.2544 0.2963 0.071 Uiso 1 1 calc R
H63B H 0.8533 1.1412 0.2799 0.071 Uiso 1 1 calc R
C46 C 0.6913(2) 0.7474(7) -0.0537(2) 0.082(3) Uani 1 1 d .
H46A H 0.6970 0.7749 -0.0321 0.099 Uiso 1 1 calc R
H46B H 0.6735 0.6921 -0.0576 0.099 Uiso 1 1 calc R
C59 C 0.9492(2) 1.1453(6) 0.13399(16) 0.053(2) Uani 1 1 d .
H59A H 0.9696 1.1000 0.1369 0.064 Uiso 1 1 calc R
H59B H 0.9573 1.2182 0.1387 0.064 Uiso 1 1 calc R
C10 C 0.8359(2) 0.3688(7) -0.19389(17) 0.058(2) Uani 1 1 d .
H10A H 0.8288 0.4168 -0.2122 0.069 Uiso 1 1 calc R
H10B H 0.8533 0.3193 -0.1961 0.069 Uiso 1 1 calc R
C30 C 0.96769(17) 0.9680(6) -0.04594(19) 0.053(2) Uani 1 1 d .
H30A H 0.9739 0.9989 -0.0247 0.063 Uiso 1 1 calc R
H30B H 0.9827 0.9998 -0.0562 0.063 Uiso 1 1 calc R
F14 F 0.94210(14) 1.0702(4) 0.01799(16) 0.130(3) Uani 1 1 d .
C67 C 0.8948(2) 1.5242(6) 0.21574(19) 0.066(3) Uani 1 1 d .
H67A H 0.8761 1.5457 0.2233 0.080 Uiso 1 1 calc R
H67B H 0.8897 1.5547 0.1946 0.080 Uiso 1 1 calc R
C3 C 0.76237(19) 0.6939(6) -0.23259(17) 0.051(2) Uani 1 1 d .
H3A H 0.7688 0.6624 -0.2495 0.061 Uiso 1 1 calc R
H3B H 0.7577 0.7691 -0.2370 0.061 Uiso 1 1 calc R
C50 C 1.02423(17) 0.9202(6) 0.16799(19) 0.059(2) Uani 1 1 d .
H50A H 1.0493 0.9052 0.1789 0.070 Uiso 1 1 calc R
H50B H 1.0212 0.9958 0.1634 0.070 Uiso 1 1 calc R
C56 C 0.8780(2) 1.0040(8) 0.14894(19) 0.072(3) Uani 1 1 d .
H56A H 0.8536 1.0191 0.1354 0.087 Uiso 1 1 calc R
H56B H 0.8820 1.0305 0.1704 0.087 Uiso 1 1 calc R
C66 C 0.86341(18) 1.3700(6) 0.19341(18) 0.055(2) Uani 1 1 d .
H66A H 0.8600 1.3849 0.1712 0.066 Uiso 1 1 calc R
H66B H 0.8438 1.4008 0.1980 0.066 Uiso 1 1 calc R
C64 C 0.84708(19) 1.2630(7) 0.24723(18) 0.056(2) Uani 1 1 d .
H64A H 0.8233 1.2364 0.2356 0.067 Uiso 1 1 calc R
H64B H 0.8462 1.3397 0.2491 0.067 Uiso 1 1 calc R
C52 C 0.9909(2) 0.7651(6) 0.14649(18) 0.061(2) Uani 1 1 d .
H52A H 0.9681 0.7507 0.1296 0.073 Uiso 1 1 calc R
H52B H 1.0054 0.7014 0.1503 0.073 Uiso 1 1 calc R
F16 F 0.88822(15) 0.9095(6) 0.0207(2) 0.166(4) Uani 1 1 d .
C16 C 0.8579(2) 0.3104(6) 0.02717(17) 0.059(2) Uani 1 1 d .
H16A H 0.8808 0.3228 0.0441 0.071 Uiso 1 1 calc R
H16B H 0.8512 0.2367 0.0280 0.071 Uiso 1 1 calc R
C26 C 0.9410(2) 0.7216(6) -0.12140(19) 0.061(2) Uani 1 1 d .
H26A H 0.9351 0.6470 -0.1259 0.073 Uiso 1 1 calc R
H26B H 0.9251 0.7640 -0.1389 0.073 Uiso 1 1 calc R
C38 C 0.8019(2) 0.9336(6) -0.00779(17) 0.054(2) Uani 1 1 d .
H38A H 0.7848 0.8797 -0.0077 0.065 Uiso 1 1 calc R
H38B H 0.8254 0.9106 0.0062 0.065 Uiso 1 1 calc R
C20 C 0.95365(16) 0.5886(5) 0.01044(15) 0.0396(17) Uani 1 1 d .
H20 H 0.9771 0.6189 0.0211 0.047 Uiso 1 1 calc R
H2B H 0.9454 0.6089 -0.0121 0.047 Uiso 1 1 calc R
C34 C 0.8717(2) 1.0293(7) -0.1702(2) 0.075(3) Uani 1 1 d .
H34A H 0.8538 1.0723 -0.1860 0.090 Uiso 1 1 calc R
H34B H 0.8873 0.9990 -0.1800 0.090 Uiso 1 1 calc R
C29 C 0.97323(18) 0.8518(6) -0.04331(17) 0.052(2) Uani 1 1 d .
H29A H 0.9973 0.8376 -0.0286 0.062 Uiso 1 1 calc R
H29B H 0.9571 0.8211 -0.0341 0.062 Uiso 1 1 calc R
C47 C 0.7236(2) 0.7066(6) -0.05828(19) 0.053(2) Uani 1 1 d .
H47A H 0.7449 0.7363 -0.0422 0.064 Uiso 1 1 calc R
H47B H 0.7247 0.6297 -0.0565 0.064 Uiso 1 1 calc R
C60 C 0.9303(2) 1.1108(6) 0.15460(18) 0.053(2) Uani 1 1 d .
C57 C 0.8993(2) 1.0491(9) 0.10355(18) 0.086(3) Uani 1 1 d .
H57A H 0.8751 1.0592 0.0886 0.103 Uiso 1 1 calc R
H57B H 0.9078 0.9804 0.0996 0.103 Uiso 1 1 calc R
F20 F 0.71454(16) 0.9254(4) -0.18759(14) 0.105(2) Uani 1 1 d .
C65 C 0.86489(18) 1.2553(7) 0.19894(17) 0.054(2) Uani 1 1 d .
H65A H 0.8427 1.2231 0.1853 0.065 Uiso 1 1 calc R
H65B H 0.8839 1.2248 0.1933 0.065 Uiso 1 1 calc R
C68 C 0.9297(2) 1.5617(6) 0.23824(19) 0.066(3) Uani 1 1 d .
H6 H 0.9480 1.5361 0.2309 0.080 Uiso 1 1 calc R
H68 H 0.9301 1.6388 0.2377 0.080 Uiso 1 1 calc R
C31 C 0.92621(19) 1.0975(6) -0.06788(17) 0.051(2) Uani 1 1 d .
H31A H 0.9410 1.1280 -0.0785 0.061 Uiso 1 1 calc R
H31B H 0.9324 1.1308 -0.0469 0.061 Uiso 1 1 calc R
C53 C 0.9647(3) 0.7434(6) 0.1885(2) 0.067(3) Uani 1 1 d .
H53A H 0.9703 0.7659 0.2105 0.080 Uiso 1 1 calc R
H53B H 0.9700 0.6681 0.1887 0.080 Uiso 1 1 calc R
C9 C 0.8049(2) 0.3108(7) -0.19256(19) 0.069(3) Uani 1 1 d .
H9A H 0.7831 0.3361 -0.2090 0.083 Uiso 1 1 calc R
H9B H 0.8071 0.2350 -0.1955 0.083 Uiso 1 1 calc R
C51 C 1.0089(2) 0.8559(7) 0.1377(2) 0.067(3) Uani 1 1 d .
H51A H 0.9921 0.8978 0.1207 0.080 Uiso 1 1 calc R
H51B H 1.0275 0.8310 0.1306 0.080 Uiso 1 1 calc R
C40 C 0.7812(2) 1.1059(6) -0.02505(18) 0.068(3) Uani 1 1 d .
H40A H 0.7558 1.1188 -0.0320 0.081 Uiso 1 1 calc R
H40B H 0.7937 1.1734 -0.0200 0.081 Uiso 1 1 calc R
C45 C 0.6787(2) 0.8348(7) -0.0783(2) 0.070(3) Uani 1 1 d .
H45A H 0.6530 0.8360 -0.0880 0.084 Uiso 1 1 calc R
H45B H 0.6871 0.9036 -0.0687 0.084 Uiso 1 1 calc R
C54 C 0.9263(2) 0.7594(6) 0.1703(2) 0.066(3) Uani 1 1 d .
H54A H 0.9201 0.7345 0.1484 0.079 Uiso 1 1 calc R
H54B H 0.9126 0.7191 0.1803 0.079 Uiso 1 1 calc R
C55 C 0.88381(19) 0.8890(8) 0.15035(18) 0.071(3) Uani 1 1 d .
H55A H 0.8674 0.8545 0.1585 0.086 Uiso 1 1 calc R
H55B H 0.8795 0.8618 0.1289 0.086 Uiso 1 1 calc R
C27 C 0.9778(3) 0.7412(8) -0.1175(3) 0.104(4) Uani 1 1 d .
H27A H 0.9791 0.7744 -0.1367 0.124 Uiso 1 1 calc R
H27B H 0.9911 0.6752 -0.1136 0.124 Uiso 1 1 calc R
C58 C 0.9227(2) 1.1361(7) 0.10085(18) 0.071(3) Uani 1 1 d .
H58A H 0.9340 1.1179 0.0858 0.085 Uiso 1 1 calc R
H58B H 0.9095 1.2018 0.0940 0.085 Uiso 1 1 calc R
C69 C 0.9233(2) 1.5786(6) 0.29134(18) 0.067(3) Uani 1 1 d .
H69A H 0.8977 1.5861 0.2811 0.081 Uiso 1 1 calc R
H69B H 0.9338 1.6483 0.2978 0.081 Uiso 1 1 calc R
C70 C 0.9327(2) 1.5047(7) 0.31958(19) 0.065(2) Uani 1 1 d .
H70A H 0.9137 1.4545 0.3172 0.078 Uiso 1 1 calc R
H70B H 0.9381 1.5437 0.3396 0.078 Uiso 1 1 calc R
C39 C 0.7932(4) 1.0340(10) 0.0027(2) 0.141(6) Uani 1 1 d .
H39A H 0.8138 1.0634 0.0195 0.170 Uiso 1 1 calc R
H39B H 0.7745 1.0247 0.0112 0.170 Uiso 1 1 calc R
C28 C 0.9921(2) 0.8129(7) -0.0897(2) 0.081(3) Uani 1 1 d .
H28A H 1.0160 0.7924 -0.0761 0.097 Uiso 1 1 calc R
H28B H 0.9924 0.8859 -0.0965 0.097 Uiso 1 1 calc R
P6 P 0.92197(5) 0.45913(15) 0.13447(5) 0.0479(5) Uani 1 1 d .
F31 F 0.93932(12) 0.5613(3) 0.12748(9) 0.0588(12) Uani 1 1 d .
F34 F 0.89136(11) 0.5246(4) 0.13739(12) 0.0781(15) Uani 1 1 d .
F35 F 0.94308(14) 0.4840(4) 0.17162(11) 0.0885(17) Uani 1 1 d .
F36 F 0.90720(14) 0.3575(3) 0.14424(14) 0.0911(18) Uani 1 1 d .
F33 F 0.90257(19) 0.4382(5) 0.09945(13) 0.140(3) Uani 1 1 d .
F32 F 0.95412(15) 0.3958(4) 0.13394(19) 0.128(3) Uani 1 1 d .
O3S O 0.9962(2) 1.1525(6) 0.2655(2) 0.036(2) Uani 0.50 1 d P
O4S O 1.0113(2) 1.1854(8) 0.1974(2) 0.054(3) Uani 0.50 1 d P
F7 F 0.92231(9) 0.4865(3) -0.10427(9) 0.0458(10) Uani 1 1 d .
F9 F 0.92121(10) 0.3508(3) -0.07349(10) 0.0523(11) Uani 1 1 d .
F11 F 0.97744(10) 0.4463(3) -0.09873(10) 0.0578(12) Uani 1 1 d .
F12 F 0.97637(9) 0.3100(3) -0.06770(10) 0.0528(11) Uani 1 1 d .
F8 F 0.93532(10) 0.3245(3) -0.11615(9) 0.0535(11) Uani 1 1 d .
F10 F 0.96317(11) 0.4723(3) -0.05593(9) 0.0567(12) Uani 1 1 d .
C72 C 0.96202(19) 1.4559(6) 0.28473(17) 0.0437(18) Uani 1 1 d .
C71 C 0.9651(2) 1.4498(6) 0.31824(18) 0.056(2) Uani 1 1 d .
H71A H 0.9866 1.4851 0.3321 0.068 Uiso 1 1 calc R
H71B H 0.9658 1.3762 0.3250 0.068 Uiso 1 1 calc R
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
46 -1 18 0.0883 46.0000 -1.0000 18.0002 0.9323 -0.0249 0.3645
52 -7 -7 0.1033 52.0000 -7.0001 -6.9999 0.9604 0.2817 -0.0458
-34 -1 62 0.0181 -33.9997 -0.9999 61.9992 -0.0290 -0.9929 0.1016
2 -18 -11 0.3722 2.0003 -18.0000 -11.0008 0.3472 -0.0039 -0.9480
29 13 19 0.2484 28.9998 13.0000 19.0008 0.3443 0.0035 0.9536
-30 15 -3 0.2103 -30.0003 15.0000 -2.9994 -0.8586 0.0274 0.5283
-44 8 -13 0.1000 -44.0001 8.0000 -12.9999 -1.0154 0.0303 0.0270
-46 1 -18 0.0883 -46.0000 1.0000 -18.0002 -0.9323 0.0249 -0.3645
34 1 -62 0.0181 33.9997 0.9999 -61.9992 0.0290 0.9929 -0.1016
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
P5 K5 K5 132.61(6) . 2_755
F29 K5 K5 121.00(9) . 2_755
F29 K5 P5 26.95(8) . .
F29 K5 F25 45.49(10) . .
F29 K5 O14 110.21(12) . .
F29 K5 O3S 99.83(18) . .
F29 K5 O3S 129.14(18) . 2_755
F26 K5 K5 112.30(9) . 2_755
F26 K5 P5 26.96(8) . .
F26 K5 F29 46.82(10) . .
F26 K5 F25 46.63(11) . .
F26 K5 O16 114.57(12) . .
F26 K5 O14 77.12(13) . .
F26 K5 O3S 157.65(19) . 2_755
F26 K5 O3S 132.96(19) . .
F25 K5 K5 158.71(9) . 2_755
F25 K5 P5 27.13(8) . .
F25 K5 O14 66.93(12) . .
F25 K5 O3S 152.03(18) . 2_755
O16 K5 K5 105.80(9) . 2_755
O16 K5 P5 89.51(10) . .
O16 K5 F29 68.20(11) . .
O16 K5 F25 84.99(12) . .
O16 K5 O14 127.85(14) . .
O16 K5 O3S 70.39(17) . 2_755
O16 K5 O3S 55.50(18) . .
O13 K5 K5 45.21(11) 2_755 2_755
O13 K5 K5 45.13(11) . 2_755
O13 K5 P5 88.22(11) 2_755 .
O13 K5 P5 137.19(15) . .
O13 K5 F29 152.84(17) . .
O13 K5 F29 77.39(13) 2_755 .
O13 K5 F26 74.21(14) 2_755 .
O13 K5 F26 111.10(17) . .
O13 K5 F25 136.49(14) . .
O13 K5 F25 115.34(13) 2_755 .
O13 K5 O16 133.20(17) . .
O13 K5 O16 101.69(18) 2_755 .
O13 K5 O13 81.1(2) 2_755 .
O13 K5 O14 129.65(18) 2_755 .
O13 K5 O14 71.87(14) . .
O13 K5 O3S 83.5(2) 2_755 2_755
O13 K5 O3S 63.5(2) . 2_755
O13 K5 O3S 85.8(2) . .
O13 K5 O3S 65.3(2) 2_755 .
O14 K5 K5 116.18(10) . 2_755
O14 K5 P5 84.24(10) . .
O14 K5 O3S 118.18(19) . 2_755
O15 K5 K5 101.42(14) . 2_755
O15 K5 P5 125.85(15) . .
O15 K5 F29 126.13(16) . .
O15 K5 F26 142.25(16) . .
O15 K5 F25 99.55(16) . .
O15 K5 O16 69.48(15) . .
O15 K5 O13 143.44(18) . 2_755
O15 K5 O13 80.9(2) . .
O15 K5 O14 72.98(15) . .
O15 K5 O3S 81.9(2) . .
O15 K5 O3S 60.0(2) . 2_755
O3S K5 K5 50.34(15) . 2_755
O3S K5 K5 47.49(15) 2_755 2_755
O3S K5 P5 156.05(16) 2_755 .
O3S K5 P5 126.57(17) . .
O3S K5 F25 137.57(18) . .
O3S K5 O14 148.50(19) . .
O3S K5 O3S 30.4(3) . 2_755
K1 K2 K3 84.06(4) . .
P2 K2 K1 138.54(5) . .
P2 K2 K3 122.46(5) . .
O3 K2 K1 47.91(10) . .
O3 K2 K3 115.88(11) . .
O3 K2 P2 90.63(10) . .
O3 K2 O5 133.11(15) . .
O3 K2 O6 135.92(14) . .
O3 K2 O7 111.01(14) . .
O3 K2 O2S 74.21(14) . .
O3 K2 F7 79.77(13) . .
O3 K2 F9 82.76(14) . .
O3 K2 F10 117.03(12) . .
O4 K2 K1 46.03(10) . .
O4 K2 K3 103.91(11) . .
O4 K2 P2 133.06(12) . .
O4 K2 O3 74.03(15) . .
O4 K2 O5 77.11(14) . .
O4 K2 O6 79.75(15) . .
O4 K2 O7 142.68(14) . .
O4 K2 O2S 98.51(14) . .
O4 K2 F7 146.28(15) . .
O4 K2 F9 107.74(14) . .
O4 K2 F10 139.24(13) . .
O5 K2 K1 122.57(10) . .
O5 K2 K3 106.40(9) . .
O5 K2 P2 82.91(10) . .
O5 K2 O7 114.40(13) . .
O5 K2 F10 67.38(12) . .
O6 K2 K1 88.60(10) . .
O6 K2 K3 38.97(9) . .
O6 K2 P2 132.48(10) . .
O6 K2 O5 71.49(13) . .
O6 K2 O7 71.74(13) . .
O6 K2 O2S 75.43(13) . .
O6 K2 F7 133.83(13) . .
O6 K2 F9 139.65(13) . .
O6 K2 F10 106.04(12) . .
O7 K2 K1 108.61(9) . .
O7 K2 K3 39.50(9) . .
O7 K2 P2 84.26(9) . .
O2S K2 K1 57.03(9) . .
O2S K2 K3 42.06(9) . .
O2S K2 P2 119.97(11) . .
O2S K2 O5 146.88(13) . .
O2S K2 O7 51.67(13) . .
O2S K2 F7 94.32(13) . .
O2S K2 F10 122.15(13) . .
F7 K2 K1 123.60(9) . .
F7 K2 K3 106.46(9) . .
F7 K2 P2 25.84(8) . .
F7 K2 O5 107.49(12) . .
F7 K2 O7 67.15(12) . .
F7 K2 F10 42.45(10) . .
F9 K2 K1 125.73(10) . .
F9 K2 K3 146.81(9) . .
F9 K2 P2 25.34(8) . .
F9 K2 O5 71.86(13) . .
F9 K2 O7 109.58(12) . .
F9 K2 O2S 138.57(14) . .
F9 K2 F7 47.22(11) . .
F9 K2 F10 42.96(11) . .
F10 K2 K1 164.85(8) . .
F10 K2 K3 104.75(8) . .
F10 K2 P2 26.51(7) . .
F10 K2 O7 73.39(11) . .
P4 K4 K3 131.89(5) . .
O10 K4 K3 44.44(9) . .
O10 K4 P4 138.18(11) . .
O10 K4 O11 72.04(13) . .
O10 K4 O1 126.57(14) . .
O10 K4 F19 114.37(14) . .
O10 K4 C1 145.25(15) . .
O10 K4 F21 154.77(14) . .
O10 K4 C48 75.38(15) . .
O10 K4 O2S 81.20(12) . .
O11 K4 K3 112.59(10) . .
O11 K4 P4 78.90(10) . .
O11 K4 C1 134.60(14) . .
O11 K4 F21 103.08(13) . .
O11 K4 C48 60.89(14) . .
O11 K4 O2S 152.29(13) . .
O12 K4 K3 110.47(10) . .
O12 K4 P4 117.64(11) . .
O12 K4 O10 84.73(14) . .
O12 K4 O11 77.29(13) . .
O12 K4 O1 74.23(13) . .
O12 K4 F19 127.83(15) . .
O12 K4 C1 81.88(15) . .
O12 K4 F21 118.94(15) . .
O12 K4 C48 17.20(13) . .
O12 K4 O2S 93.55(13) . .
O1 K4 K3 98.61(9) . .
O1 K4 P4 94.52(10) . .
O1 K4 O11 143.47(13) . .
O1 K4 F19 117.38(14) . .
O1 K4 C1 18.71(13) . .
O1 K4 F21 72.27(13) . .
O1 K4 C48 91.33(14) . .
O1 K4 O2S 52.69(12) . .
O9 K4 K3 42.21(10) . .
O9 K4 P4 89.68(11) . .
O9 K4 O10 73.10(14) . .
O9 K4 O11 109.61(14) . .
O9 K4 O12 152.67(15) . .
O9 K4 O1 106.20(14) . .
O9 K4 F19 77.10(15) . .
O9 K4 C1 107.36(15) . .
O9 K4 F21 86.00(15) . .
O9 K4 C48 148.44(16) . .
O9 K4 O2S 67.84(13) . .
F19 K4 K3 116.72(11) . .
F19 K4 P4 23.92(9) . .
F19 K4 O11 65.32(14) . .
F19 K4 C1 99.07(14) . .
F19 K4 F21 45.23(12) . .
F19 K4 C48 118.19(16) . .
F19 K4 O2S 135.47(15) . .
C1 K4 K3 112.40(11) . .
C1 K4 P4 75.89(11) . .
C1 K4 C48 97.63(16) . .
F21 K4 K3 123.82(12) . .
F21 K4 P4 24.63(9) . .
F21 K4 C1 54.41(14) . .
F21 K4 C48 124.82(16) . .
F21 K4 O2S 104.21(13) . .
C48 K4 K3 110.37(12) . .
C48 K4 P4 115.38(12) . .
O2S K4 K3 45.95(8) . .
O2S K4 P4 127.69(10) . .
O2S K4 C1 67.87(13) . .
O2S K4 C48 105.92(14) . .
P1 K1 K2 133.11(5) . .
F5 K1 K2 112.86(8) . .
F5 K1 P1 26.69(7) . .
F5 K1 O2 68.63(12) . .
F5 K1 O2S 156.02(11) . .
F1 K1 K2 158.23(9) . .
F1 K1 P1 26.29(8) . .
F1 K1 F5 45.54(10) . .
F1 K1 F4 45.51(10) . .
F1 K1 O2 62.61(11) . .
F1 K1 O1S 114.13(14) . .
F1 K1 O2S 156.36(11) . .
F4 K1 K2 120.34(9) . .
F4 K1 P1 26.31(8) . .
F4 K1 F5 44.97(11) . .
F4 K1 O2 103.39(11) . .
F4 K1 O2S 146.94(12) . .
O3 K1 K2 45.08(9) . .
O3 K1 P1 119.17(11) . .
O3 K1 F5 92.64(12) . .
O3 K1 F1 126.28(13) . .
O3 K1 F4 131.12(14) . .
O3 K1 O2 72.13(12) . .
O3 K1 O1 74.18(14) . .
O3 K1 O1S 116.69(14) . .
O3 K1 O2S 65.01(12) . .
O4 K1 K2 44.99(10) . .
O4 K1 P1 89.96(11) . .
O4 K1 F5 77.63(13) . .
O4 K1 F1 116.23(13) . .
O4 K1 F4 75.76(13) . .
O4 K1 O3 71.27(15) . .
O4 K1 O12 132.99(15) . .
O4 K1 O2 128.08(14) . .
O4 K1 O1 133.70(14) . .
O4 K1 O1S 66.60(15) . .
O4 K1 O2S 86.51(13) . .
O12 K1 K2 128.46(10) . .
O12 K1 P1 89.32(10) . .
O12 K1 F5 115.08(12) . .
O12 K1 F1 71.11(12) . .
O12 K1 F4 83.50(12) . .
O12 K1 O3 144.96(14) . .
O12 K1 O2 97.41(13) . .
O12 K1 O1 71.13(13) . .
O12 K1 O1S 68.53(14) . .
O12 K1 O2S 88.89(12) . .
O2 K1 K2 116.90(9) . .
O2 K1 P1 77.21(9) . .
O2 K1 O2S 109.49(12) . .
O1 K1 K2 88.70(9) . .
O1 K1 P1 134.28(10) . .
O1 K1 F5 134.11(13) . .
O1 K1 F1 108.86(12) . .
O1 K1 F4 149.92(12) . .
O1 K1 O2 65.49(12) . .
O1 K1 O1S 104.41(14) . .
O1 K1 O2S 50.83(11) . .
O1S K1 K2 71.82(10) . .
O1S K1 P1 105.95(11) . .
O1S K1 F5 120.44(14) . .
O1S K1 F4 79.96(13) . .
O1S K1 O2 165.29(14) . .
O1S K1 O2S 67.35(13) . .
O2S K1 K2 45.23(8) . .
O2S K1 P1 173.24(10) . .
K4 K3 K2 88.76(4) . .
P3 K3 K2 125.93(5) . .
P3 K3 K4 133.58(5) . .
O10 K3 K2 105.85(10) . .
O10 K3 K4 43.03(10) . .
O10 K3 P3 93.66(11) . .
O10 K3 O8 131.79(13) . .
O10 K3 O2S 85.36(13) . .
O10 K3 F15 115.68(15) . .
O10 K3 F16 77.46(14) . .
O8 K3 K2 118.72(10) . .
O8 K3 K4 117.53(9) . .
O8 K3 P3 75.29(9) . .
O8 K3 F16 100.68(14) . .
O6 K3 K2 38.44(9) . .
O6 K3 K4 106.20(10) . .
O6 K3 P3 90.94(10) . .
O6 K3 O10 95.39(13) . .
O6 K3 O8 130.81(13) . .
O6 K3 O2S 73.21(13) . .
O6 K3 F15 78.59(15) . .
O6 K3 F16 73.35(14) . .
F13 K3 K2 150.56(10) . .
F13 K3 K4 114.10(10) . .
F13 K3 P3 24.78(9) . .
F13 K3 O10 82.19(14) . .
F13 K3 O8 68.32(14) . .
F13 K3 O6 113.77(13) . .
F13 K3 O7 134.49(15) . .
F13 K3 O2S 166.22(14) . .
F13 K3 F15 46.64(12) . .
F13 K3 F16 41.29(14) . .
O9 K3 K2 111.25(11) . .
O9 K3 K4 41.90(10) . .
O9 K3 P3 122.76(11) . .
O9 K3 O10 71.73(13) . .
O9 K3 O8 75.67(13) . .
O9 K3 O6 143.83(14) . .
O9 K3 F13 98.19(14) . .
O9 K3 O7 89.19(16) . .
O9 K3 O2S 72.17(13) . .
O9 K3 F15 137.57(16) . .
O9 K3 F16 132.28(16) . .
O7 K3 K2 49.84(12) . .
O7 K3 K4 101.21(11) . .
O7 K3 P3 124.35(11) . .
O7 K3 O10 141.65(14) . .
O7 K3 O8 70.32(14) . .
O7 K3 O6 80.52(15) . .
O7 K3 O2S 56.80(13) . .
O7 K3 F15 100.97(15) . .
O7 K3 F16 135.27(16) . .
O2S K3 K2 40.16(9) . .
O2S K3 K4 52.16(9) . .
O2S K3 P3 163.92(10) . .
O2S K3 O8 117.01(13) . .
O2S K3 F16 140.50(15) . .
F15 K3 K2 106.48(10) . .
F15 K3 K4 157.80(12) . .
F15 K3 P3 24.58(10) . .
F15 K3 O8 69.58(16) . .
F15 K3 O2S 146.31(14) . .
F15 K3 F16 39.07(15) . .
F16 K3 K2 111.70(12) . .
F16 K3 K4 120.49(11) . .
F16 K3 P3 25.41(10) . .
F7 P2 K2 50.60(15) . .
F9 P2 K2 47.65(14) . .
F9 P2 F7 89.0(2) . .
F11 P2 K2 131.29(17) . .
F11 P2 F7 89.9(2) . .
F11 P2 F9 178.9(2) . .
F11 P2 F8 90.5(2) . .
F11 P2 F10 90.4(2) . .
F12 P2 K2 128.47(18) . .
F12 P2 F7 179.1(3) . .
F12 P2 F9 90.1(2) . .
F12 P2 F11 90.9(2) . .
F12 P2 F8 90.1(2) . .
F12 P2 F10 90.9(2) . .
F8 P2 K2 113.40(16) . .
F8 P2 F7 90.3(2) . .
F8 P2 F9 89.8(2) . .
F8 P2 F10 178.6(2) . .
F10 P2 K2 65.25(17) . .
F10 P2 F7 88.7(2) . .
F10 P2 F9 89.3(2) . .
O16 K6 K6 87.84(10) . 2_755
O16 K6 O17 71.46(13) . .
O16 K6 P6 133.28(10) . 1_565
O16 K6 F36 111.30(13) . 1_565
O16 K6 O3S 52.46(17) . .
O16 K6 O4S 106.4(2) . .
O15 K6 K6 115.51(12) . 2_755
O15 K6 O16 67.51(15) . .
O15 K6 O17 107.44(17) . .
O15 K6 P6 91.77(11) . 1_565
O15 K6 F36 72.44(14) . 1_565
O15 K6 O3S 75.70(18) . .
O15 K6 O4S 60.2(2) . .
O18 K6 K6 45.96(11) 2_755 2_755
O18 K6 K6 44.21(10) . 2_755
O18 K6 O16 133.80(14) 2_755 .
O18 K6 O16 77.22(16) . .
O18 K6 O15 140.64(17) . .
O18 K6 O15 125.8(2) 2_755 .
O18 K6 O18 69.1(2) 2_755 .
O18 K6 O17 126.08(17) 2_755 .
O18 K6 O17 75.77(14) . .
O18 K6 P6 126.02(14) . 1_565
O18 K6 P6 92.59(11) 2_755 1_565
O18 K6 F35 78.25(16) 2_755 1_565
O18 K6 F36 139.63(15) . 1_565
O18 K6 F36 114.87(14) 2_755 1_565
O18 K6 O3S 69.1(2) . .
O18 K6 O3S 85.69(18) 2_755 .
O18 K6 O3S 76.5(2) 2_755 2_755
O18 K6 O4S 117.5(2) . .
O18 K6 O4S 65.6(2) 2_755 .
O17 K6 K6 119.75(11) . 2_755
O17 K6 P6 76.35(10) . 1_565
O17 K6 F36 70.59(13) . 1_565
O17 K6 O3S 118.16(18) . .
O17 K6 O4S 166.1(2) . .
P6 K6 K6 138.16(6) 1_565 2_755
F35 K6 K6 120.13(11) 1_565 2_755
F35 K6 O16 142.03(15) 1_565 .
F35 K6 O15 114.21(16) 1_565 .
F35 K6 O18 104.22(18) 1_565 .
F35 K6 O17 72.25(15) 1_565 .
F35 K6 P6 22.50(11) 1_565 1_565
F35 K6 F36 44.46(13) 1_565 1_565
F35 K6 O3S 163.93(19) 1_565 .
F35 K6 O4S 106.1(2) 1_565 .
F36 K6 K6 160.77(10) 1_565 2_755
F36 K6 P6 23.71(9) 1_565 1_565
F36 K6 O3S 148.07(18) 1_565 .
O3S K6 K6 44.78(15) . 2_755
O3S K6 K6 53.69(17) 2_755 2_755
O3S K6 O16 74.17(19) 2_755 .
O3S K6 O15 62.3(2) 2_755 .
O3S K6 O18 92.3(2) 2_755 .
O3S K6 O17 145.3(2) 2_755 .
O3S K6 P6 133.67(18) 2_755 1_565
O3S K6 P6 162.93(16) . 1_565
O3S K6 F35 142.4(2) 2_755 1_565
O3S K6 F36 128.1(2) 2_755 1_565
O3S K6 O3S 29.6(3) 2_755 .
O3S K6 O4S 37.4(2) 2_755 .
O4S K6 K6 73.34(18) . 2_755
O4S K6 P6 96.95(19) . 1_565
O4S K6 F36 98.4(2) . 1_565
O4S K6 O3S 66.9(2) . .
F29 P5 K5 54.39(14) . .
F29 P5 F26 88.7(2) . .
F29 P5 F25 88.7(2) . .
F28 P5 K5 127.33(16) . .
F28 P5 F29 90.0(2) . .
F28 P5 F26 178.6(2) . .
F28 P5 F30 90.9(2) . .
F28 P5 F25 90.2(2) . .
F26 P5 K5 51.40(14) . .
F30 P5 K5 121.85(16) . .
F30 P5 F29 89.5(2) . .
F30 P5 F26 89.6(2) . .
F30 P5 F25 177.9(2) . .
F25 P5 K5 56.13(15) . .
F25 P5 F26 89.2(2) . .
F27 P5 K5 124.47(18) . .
F27 P5 F29 178.8(3) . .
F27 P5 F28 91.0(2) . .
F27 P5 F26 90.3(2) . .
F27 P5 F30 91.0(2) . .
F27 P5 F25 90.7(2) . .
F5 P1 K1 55.48(14) . .
F3 P1 K1 123.25(17) . .
F3 P1 F5 178.7(2) . .
F3 P1 F1 90.2(2) . .
F3 P1 F4 90.1(2) . .
F1 P1 K1 52.20(14) . .
F1 P1 F5 89.0(2) . .
F4 P1 K1 54.10(16) . .
F4 P1 F5 88.9(2) . .
F4 P1 F1 88.6(2) . .
F6 P1 K1 126.48(18) . .
F6 P1 F5 90.2(2) . .
F6 P1 F3 90.6(2) . .
F6 P1 F1 178.7(3) . .
F6 P1 F4 90.3(2) . .
F6 P1 F2 90.8(3) . .
F2 P1 K1 124.06(19) . .
F2 P1 F5 89.6(2) . .
F2 P1 F3 91.4(2) . .
F2 P1 F1 90.2(2) . .
F2 P1 F4 178.1(3) . .
F22 P4 K4 110.13(18) . .
F22 P4 F19 88.0(3) . .
F22 P4 F23 89.5(3) . .
F22 P4 F24 90.7(3) . .
F22 P4 F21 90.7(3) . .
F22 P4 F20 178.8(3) . .
F19 P4 K4 45.00(16) . .
F23 P4 K4 127.0(2) . .
F23 P4 F19 89.7(3) . .
F23 P4 F21 177.1(3) . .
F23 P4 F20 91.4(3) . .
F24 P4 K4 134.6(2) . .
F24 P4 F19 178.1(3) . .
F24 P4 F23 91.6(3) . .
F24 P4 F21 91.3(3) . .
F24 P4 F20 90.1(3) . .
F21 P4 K4 50.24(18) . .
F21 P4 F19 87.4(3) . .
F20 P4 K4 68.6(2) . .
F20 P4 F19 91.2(3) . .
F20 P4 F21 88.3(3) . .
F13 P3 K3 45.18(15) . .
F18 P3 K3 134.3(2) . .
F18 P3 F13 179.5(3) . .
F17 P3 K3 123.6(3) . .
F17 P3 F13 86.9(3) . .
F17 P3 F18 93.5(3) . .
F15 P3 K3 51.2(2) . .
F15 P3 F13 89.9(3) . .
F15 P3 F18 89.7(3) . .
F15 P3 F17 173.8(4) . .
F15 P3 F16 86.5(4) . .
F14 P3 K3 112.6(3) . .
F14 P3 F13 89.6(3) . .
F14 P3 F18 90.7(3) . .
F14 P3 F17 90.1(4) . .
F14 P3 F15 95.2(4) . .
F14 P3 F16 177.6(3) . .
F16 P3 K3 67.2(4) . .
F16 P3 F13 88.7(3) . .
F16 P3 F18 91.0(4) . .
F16 P3 F17 88.1(4) . .
P5 F29 K5 98.67(18) . .
P1 F5 K1 97.83(17) . .
P5 F26 K5 101.64(17) . .
K4 O10 K3 92.53(14) . .
C37 O10 K4 132.6(4) . .
C37 O10 K3 124.4(4) . .
C43 O11 K4 118.6(4) . .
C43 O11 C42 110.7(5) . .
C42 O11 K4 115.6(4) . .
P1 F1 K1 101.51(17) . .
C30 O8 K3 117.9(4) . .
C31 O8 K3 119.7(4) . .
C31 O8 C30 109.7(5) . .
P5 F25 K5 96.74(18) . .
P1 F4 K1 99.60(19) . .
K2 O3 K1 87.02(14) . .
C12 O3 K2 139.8(4) . .
C12 O3 K1 129.5(4) . .
K2 O4 K1 88.98(15) . .
C13 O4 K2 128.2(4) . .
C13 O4 K1 139.5(4) . .
C18 O5 K2 118.8(4) . .
C19 O5 K2 118.4(4) . .
C19 O5 C18 111.5(5) . .
K4 O12 K1 96.36(14) . .
C48 O12 K4 122.4(4) . .
C48 O12 K1 131.5(4) . .
C1 N1 C5 123.7(5) . .
C1 N1 C4 113.7(5) . .
C5 N1 C4 122.4(5) . .
K2 O6 K3 102.59(15) . .
C24 O6 K2 129.9(4) . .
C24 O6 K3 122.1(4) . .
P3 F13 K3 110.0(2) . .
K5 O16 K6 99.84(14) . .
C61 O16 K5 128.8(4) . .
C61 O16 K6 126.0(4) . .
C24 N4 C21 113.0(5) . .
C24 N4 C20 123.5(5) . .
C20 N4 C21 122.5(5) . .
C6 O2 K1 116.3(4) . .
C6 O2 C7 112.8(5) . .
C7 O2 K1 117.6(4) . .
K4 O1 K1 94.07(14) . .
C1 O1 K4 115.2(4) . .
C1 O1 K1 137.7(4) . .
K4 O9 K3 95.90(15) . .
C36 O9 K4 135.5(4) . .
C36 O9 K3 123.0(4) . .
P4 F19 K4 111.1(2) . .
C41 N7 C40 122.0(6) . .
C37 N7 C41 124.3(6) . .
C37 N7 C40 113.3(6) . .
C12 N2 C8 124.6(6) . .
C12 N2 C9 114.3(6) . .
C8 N2 C9 121.0(5) . .
C36 N6 C32 123.5(6) . .
C36 N6 C33 112.9(6) . .
C32 N6 C33 122.4(6) . .
K5 O13 K5 89.66(16) 2_755 .
C49 O13 K5 132.8(4) . .
C49 O13 K5 137.4(4) . 2_755
N1 C1 K4 112.8(4) . .
N1 C1 C2 108.7(6) . .
O1 C1 K4 46.1(3) . .
O1 C1 N1 125.1(6) . .
O1 C1 C2 126.2(6) . .
C2 C1 K4 117.1(4) . .
C13 N3 C17 122.6(6) . .
C13 N3 C16 114.3(6) . .
C17 N3 C16 123.1(6) . .
O6 C24 N4 125.6(6) . .
O6 C24 C23 124.9(6) . .
N4 C24 C23 109.5(6) . .
C54 O14 K5 119.2(5) . .
C55 O14 K5 118.4(4) . .
C55 O14 C54 111.7(6) . .
O3 C12 N2 124.1(6) . .
O3 C12 C11 127.2(6) . .
N2 C12 C11 108.7(6) . .
C25 N5 C29 124.1(6) . .
C25 N5 C28 112.6(7) . .
C29 N5 C28 122.3(6) . .
P4 F21 K4 105.1(2) . .
C61 N11 C64 112.0(6) . .
C61 N11 C65 122.7(6) . .
C65 N11 C64 123.6(6) . .
O2 C6 C5 108.7(5) . .
K5 O15 K6 104.22(17) . .
C60 O15 K5 132.3(5) . .
C60 O15 K6 123.2(5) . .
N2 C8 C7 113.4(5) . .
C48 N8 C44 122.8(6) . .
C48 N8 C45 113.1(6) . .
C44 N8 C45 122.8(6) . .
K6 O18 K6 89.83(15) 2_755 .
C72 O18 K6 139.3(5) . 2_755
C72 O18 K6 130.3(5) . .
N4 C21 C22 103.4(5) . .
N1 C5 C6 111.3(5) . .
C1 C2 C3 105.3(6) . .
C24 C23 C22 103.1(5) . .
C68 N12 C69 122.3(6) . .
C72 N12 C68 123.8(6) . .
C72 N12 C69 113.6(6) . .
C67 O17 K6 119.1(5) . .
C67 O17 C66 112.3(6) . .
C66 O17 K6 116.0(4) . .
O9 C36 N6 125.1(6) . .
O9 C36 C35 125.2(6) . .
N6 C36 C35 109.7(6) . .
O12 C48 K4 40.4(3) . .
O12 C48 N8 125.0(7) . .
O12 C48 C47 126.6(6) . .
N8 C48 K4 101.6(4) . .
N8 C48 C47 108.4(6) . .
C47 C48 K4 132.5(5) . .
N7 C41 C42 113.7(6) . .
K3 O7 K2 90.66(14) . .
C25 O7 K2 131.0(5) . .
C25 O7 K3 135.9(5) . .
K2 O2S K4 151.72(17) . .
K2 O2S K1 77.74(11) . .
K2 O2S K3 97.78(14) . .
K4 O2S K1 78.91(10) . .
K3 O2S K4 81.89(11) . .
K3 O2S K1 123.12(15) . .
O13 C49 N9 124.7(8) . .
O13 C49 C50 126.5(8) . .
N9 C49 C50 108.8(7) . .
C21 C22 C23 103.7(5) . .
O11 C43 C44 110.5(5) . .
N5 C25 C26 108.4(6) . .
O7 C25 N5 125.3(7) . .
O7 C25 C26 126.3(7) . .
O4 C13 N3 125.5(7) . .
O4 C13 C14 127.1(6) . .
N3 C13 C14 107.4(6) . .
C16 C15 C14 106.1(6) . .
N1 C4 C3 103.4(5) . .
O5 C18 C17 107.5(5) . .
C15 C14 C13 106.3(6) . .
O10 C37 N7 125.7(6) . .
O10 C37 C38 125.9(6) . .
N7 C37 C38 108.4(6) . .
O5 C19 C20 107.7(5) . .
P3 F15 K3 104.3(3) . .
C61 C62 C63 103.0(6) . .
O16 C61 N11 124.4(7) . .
O16 C61 C62 125.1(6) . .
N11 C61 C62 110.5(6) . .
O2 C7 C8 108.9(5) . .
N6 C32 C31 113.3(6) . .
C49 N9 C52 114.2(7) . .
C49 N9 C53 124.3(7) . .
C53 N9 C52 121.6(6) . .
N6 C33 C34 104.4(6) . .
C60 N10 C56 123.2(7) . .
C60 N10 C57 112.5(7) . .
C57 N10 C56 123.7(7) . .
N8 C44 C43 111.7(6) . .
O11 C42 C41 108.3(5) . .
C34 C35 C36 104.3(6) . .
C12 C11 C10 105.5(6) . .
N3 C17 C18 113.3(6) . .
C62 C63 C64 103.8(6) . .
C47 C46 C45 103.3(6) . .
C60 C59 C58 104.7(7) . .
C9 C10 C11 107.2(6) . .
O8 C30 C29 108.6(5) . .
O17 C67 C68 108.0(7) . .
C2 C3 C4 103.2(5) . .
C49 C50 C51 103.9(6) . .
N10 C56 C55 111.5(7) . .
O17 C66 C65 107.6(6) . .
N11 C64 C63 102.9(6) . .
N9 C52 C51 104.0(6) . .
P3 F16 K3 87.4(3) . .
N3 C16 C15 104.9(6) . .
C27 C26 C25 105.4(7) . .
C39 C38 C37 105.5(7) . .
N4 C20 C19 111.8(6) . .
C35 C34 C33 105.0(6) . .
N5 C29 C30 114.3(6) . .
C48 C47 C46 106.1(6) . .
O15 C60 N10 124.4(8) . .
O15 C60 C59 128.0(8) . .
N10 C60 C59 107.5(7) . .
N10 C57 C58 102.7(7) . .
N11 C65 C66 110.7(7) . .
N12 C68 C67 113.9(7) . .
O8 C31 C32 108.8(5) . .
N9 C53 C54 113.2(7) . .
N2 C9 C10 104.2(6) . .
C52 C51 C50 105.0(7) . .
N7 C40 C39 103.7(7) . .
N8 C45 C46 103.8(6) . .
O14 C54 C53 109.0(6) . .
O14 C55 C56 109.4(7) . .
C26 C27 C28 105.7(7) . .
C59 C58 C57 103.1(7) . .
N12 C69 C70 103.7(6) . .
C69 C70 C71 102.1(6) . .
C38 C39 C40 108.1(7) . .
N5 C28 C27 104.0(7) . .
F31 P6 K6 122.62(18) . 1_545
F31 P6 F35 86.4(2) . .
F34 P6 K6 103.4(2) . 1_545
F34 P6 F31 90.7(3) . .
F34 P6 F35 87.0(3) . .
F34 P6 F36 90.7(3) . .
F34 P6 F32 176.1(4) . .
F35 P6 K6 40.66(19) . 1_545
F36 P6 K6 52.6(2) . 1_545
F36 P6 F31 175.2(3) . .
F36 P6 F35 89.0(3) . .
F33 P6 K6 140.6(3) . 1_545
F33 P6 F31 92.2(3) . .
F33 P6 F34 93.0(4) . .
F33 P6 F35 178.6(3) . .
F33 P6 F36 92.4(3) . .
F33 P6 F32 90.9(4) . .
F32 P6 K6 73.7(3) . 1_545
F32 P6 F31 88.8(3) . .
F32 P6 F35 89.1(4) . .
F32 P6 F36 89.6(3) . .
P6 F35 K6 116.8(3) . 1_545
P6 F36 K6 103.7(3) . 1_545
K5 O3S K5 82.2(2) . 2_755
K5 O3S K6 90.9(2) . .
K5 O3S K6 131.1(3) 2_755 .
K6 O3S K5 96.4(2) 2_755 2_755
K6 O3S K5 168.6(3) 2_755 .
K6 O3S K6 81.5(2) 2_755 .
O3S O3S K5 70.3(4) 2_755 2_755
O3S O3S K5 79.4(4) 2_755 .
O3S O3S K6 61.0(4) 2_755 .
O3S O3S K6 89.4(4) 2_755 2_755
P2 F7 K2 103.56(18) . .
P2 F9 K2 107.00(19) . .
P2 F10 K2 88.24(18) . .
O18 C72 N12 125.1(7) . .
O18 C72 C71 127.1(7) . .
N12 C72 C71 107.8(6) . .
C72 C71 C70 105.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K5 P5 3.503(2) .
K5 F29 2.880(4) .
K5 F26 2.795(4) .
K5 F25 2.929(4) .
K5 O16 2.805(5) .
K5 O13 2.761(5) 2_755
K5 O13 2.764(5) .
K5 O14 3.009(5) .
K5 O15 2.672(5) .
K5 O3S 2.899(8) .
K5 O3S 3.027(8) 2_755
K2 O3 2.734(5) .
K2 O4 2.727(5) .
K2 O5 2.907(5) .
K2 O6 2.742(5) .
K2 O7 3.290(6) .
K2 O2S 2.802(5) .
K2 F7 2.844(4) .
K2 F9 2.765(4) .
K2 F10 3.250(5) .
K4 O10 2.738(5) .
K4 O11 2.879(4) .
K4 O12 2.712(4) .
K4 O1 2.786(5) .
K4 O9 2.691(5) .
K4 F19 2.790(4) .
K4 C1 3.501(7) .
K4 F21 2.932(5) .
K4 O2S 3.198(5) .
K1 F5 2.965(4) .
K1 F1 2.874(4) .
K1 F4 2.928(4) .
K1 O3 2.865(5) .
K1 O4 2.776(5) .
K1 O12 2.838(4) .
K1 O2 3.116(4) .
K1 O1 2.866(5) .
K1 O1S 2.907(5) .
K1 O2S 3.311(5) .
K3 O10 2.810(4) .
K3 O8 3.073(5) .
K3 O6 2.774(5) .
K3 F13 2.730(4) .
K3 O9 2.707(5) .
K3 O7 2.738(5) .
K3 O2S 2.910(4) .
K3 F15 2.906(5) .
K3 F16 3.338(9) .
P2 F7 1.604(4) .
P2 F9 1.601(4) .
P2 F11 1.587(4) .
P2 F12 1.584(4) .
P2 F8 1.588(4) .
P2 F10 1.598(4) .
K6 O16 2.830(5) .
K6 O15 2.790(5) .
K6 O18 2.694(5) 2_755
K6 O18 2.777(5) .
K6 O17 2.877(5) .
K6 F35 2.772(5) 1_565
K6 F36 3.102(6) 1_565
K6 O3S 2.752(8) 2_755
K6 O3S 3.148(8) .
K6 O4S 3.037(10) .
P5 F29 1.605(4) .
P5 F28 1.591(4) .
P5 F26 1.621(4) .
P5 F30 1.601(4) .
P5 F25 1.608(4) .
P5 F27 1.580(4) .
P1 F5 1.616(4) .
P1 F3 1.593(4) .
P1 F1 1.611(4) .
P1 F4 1.602(4) .
P1 F6 1.585(4) .
P1 F2 1.587(4) .
P4 F22 1.574(4) .
P4 F19 1.600(5) .
P4 F23 1.577(5) .
P4 F24 1.574(5) .
P4 F21 1.590(5) .
P4 F20 1.580(5) .
P3 F13 1.613(4) .
P3 F18 1.575(5) .
P3 F17 1.564(5) .
P3 F15 1.552(5) .
P3 F14 1.516(5) .
P3 F16 1.553(6) .
O10 C37 1.227(8) .
O11 C43 1.428(7) .
O11 C42 1.432(7) .
O8 C30 1.429(8) .
O8 C31 1.424(8) .
O3 C12 1.232(7) .
O4 C13 1.212(8) .
O5 C18 1.432(8) .
O5 C19 1.426(7) .
O12 C48 1.236(7) .
N1 C1 1.332(8) .
N1 C5 1.467(7) .
N1 C4 1.467(8) .
O6 C24 1.246(7) .
O16 C61 1.247(7) .
N4 C24 1.329(8) .
N4 C21 1.470(8) .
N4 C20 1.458(8) .
O2 C6 1.429(7) .
O2 C7 1.432(7) .
O1 C1 1.242(7) .
O9 C36 1.243(7) .
N7 C41 1.435(8) .
N7 C37 1.343(8) .
N7 C40 1.462(8) .
N2 C12 1.344(7) .
N2 C8 1.444(8) .
N2 C9 1.454(9) .
N6 C36 1.327(8) .
N6 C32 1.453(8) .
N6 C33 1.455(8) .
O13 K5 2.761(5) 2_755
O13 C49 1.226(8) .
C1 C2 1.482(9) .
N3 C13 1.351(8) .
N3 C17 1.455(8) .
N3 C16 1.473(8) .
C24 C23 1.501(9) .
O14 C54 1.419(9) .
O14 C55 1.415(9) .
C12 C11 1.492(9) .
N5 C25 1.336(8) .
N5 C29 1.446(8) .
N5 C28 1.469(9) .
N11 C61 1.337(8) .
N11 C64 1.463(8) .
N11 C65 1.447(8) .
C6 C5 1.494(9) .
O15 C60 1.225(8) .
C8 C7 1.497(8) .
N8 C48 1.349(8) .
N8 C44 1.444(8) .
N8 C45 1.458(9) .
O18 K6 2.694(5) 2_755
O18 C72 1.231(8) .
C21 C22 1.511(9) .
C2 C3 1.528(9) .
C23 C22 1.547(9) .
N12 C68 1.445(9) .
N12 C69 1.453(8) .
N12 C72 1.341(9) .
O17 C67 1.420(8) .
O17 C66 1.445(8) .
C36 C35 1.515(9) .
C48 C47 1.490(9) .
C41 C42 1.506(9) .
O7 C25 1.237(8) .
C49 N9 1.322(9) .
C49 C50 1.518(11) .
C43 C44 1.496(9) .
C25 C26 1.509(10) .
C13 C14 1.519(10) .
C15 C14 1.517(9) .
C15 C16 1.503(10) .
C4 C3 1.531(9) .
C18 C17 1.497(10) .
C37 C38 1.506(9) .
C19 C20 1.492(9) .
C62 C61 1.504(9) .
C62 C63 1.529(9) .
C32 C31 1.504(9) .
N9 C52 1.468(9) .
N9 C53 1.434(9) .
C33 C34 1.523(10) .
N10 C56 1.473(10) .
N10 C60 1.355(10) .
N10 C57 1.464(9) .
C35 C34 1.510(10) .
C11 C10 1.509(10) .
C63 C64 1.539(10) .
C46 C47 1.516(10) .
C46 C45 1.537(11) .
C59 C60 1.490(10) .
C59 C58 1.511(10) .
C10 C9 1.501(10) .
C30 C29 1.507(10) .
C67 C68 1.510(11) .
C50 C51 1.532(10) .
C56 C55 1.492(12) .
C66 C65 1.491(10) .
C52 C51 1.513(10) .
C26 C27 1.483(11) .
C38 C39 1.464(12) .
C57 C58 1.511(12) .
C53 C54 1.508(11) .
C40 C39 1.496(12) .
C27 C28 1.503(11) .
C69 C70 1.530(10) .
C70 C71 1.532(10) .
P6 F31 1.580(4) .
P6 F34 1.562(5) .
P6 F35 1.627(5) .
P6 F36 1.571(5) .
P6 F33 1.525(5) .
P6 F32 1.563(5) .
F35 K6 2.772(5) 1_545
F36 K6 3.102(6) 1_545
O3S K5 3.027(8) 2_755
O3S K6 2.752(8) 2_755
O3S O3S 1.556(17) 2_755
C72 C71 1.488(10) .
