#------------------------------------------------------------------------------
#$Date: 2019-11-26 13:20:53 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243419 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/36/4133695.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_4133695
loop_
_publ_author_name
'Arnold, Amela'
'Sherbow, Tobias J.'
'Sayler, Richard I.'
'Britt, R. David'
'Thompson, Emily J.'
'Muñoz, M Teresa'
'Fettinger, James C.'
'Berben, Louise A.'
_publ_section_title
;
 Organic Electron Delocalization Modulated by Ligand Charge States in
 [L₂M]<sup> n- </sup> Complexes of Group 13 Ions.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15792
_journal_page_last               15803
_journal_paper_doi               10.1021/jacs.9b05602
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
'2(C6 H12 F6 Na0.50 O2 P), 2(C66 H54 In N6 O4), F6 P [+ solvent]'
_chemical_formula_sum            'C72 H66 F9 In N6 Na0.5 O6 P1.5'
_chemical_formula_weight         1455.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 96.0838(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7314(2)
_cell_length_b                   32.7897(6)
_cell_length_c                   16.3067(3)
_cell_measurement_reflns_used    8325
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      68.67
_cell_measurement_theta_min      2.70
_cell_volume                     7300.7(2)
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
_computing_data_collection       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_data_reduction        'SAINT (8.37a) (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.885
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12257
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.816
_diffrn_reflns_theta_min         2.695
_exptl_absorpt_coefficient_mu    3.575
_exptl_absorpt_correction_T_max  0.5850
_exptl_absorpt_correction_T_min  0.4485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       Long
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.115
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6093
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0732
_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)+(0.1298P)²+18.2462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5010
_reflns_number_total             6093
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b05602_si_001.cif
_cod_data_source_block           AMA70F1MI_SQ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_original_formula_sum        'C72 H66 F9 In N6 Na0.50 O6 P1.50'
_cod_database_code               4133695
_shelx_shelxl_version_number     2017/1
_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. 
;
_shelx_estimated_absorpt_t_min   0.507
_shelx_estimated_absorpt_t_max   0.684
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.500000 0.78247(2) 0.500000 0.0513(2) Uani 1 2 d S T P . .
C1 C 0.3974(5) 0.8217(2) 0.6370(4) 0.0669(17) Uani 1 1 d D . . . .
N1 N 0.4744(4) 0.82806(17) 0.5956(3) 0.0572(12) Uani 1 1 d . . . . .
C2 C 0.3403(5) 0.7854(2) 0.6162(4) 0.0665(17) Uani 1 1 d . . . . .
N2 N 0.3700(3) 0.76237(17) 0.5543(3) 0.0549(11) Uani 1 1 d . . . . .
C3 C 0.2598(6) 0.7723(3) 0.6562(6) 0.098(3) Uani 1 1 d . . . . .
H3 H 0.239903 0.787405 0.701255 0.117 Uiso 1 1 calc R U . . .
N3 N 0.4188(4) 0.73136(16) 0.4176(3) 0.0543(11) Uani 1 1 d . . . . .
C4 C 0.2102(6) 0.7375(3) 0.6292(6) 0.099(3) Uani 1 1 d . . . . .
H4 H 0.156686 0.728183 0.656529 0.119 Uiso 1 1 calc R U . . .
C5 C 0.2384(5) 0.7160(2) 0.5621(5) 0.076(2) Uani 1 1 d . . . . .
H5 H 0.202475 0.692793 0.541291 0.091 Uiso 1 1 calc R U . . .
C6 C 0.3196(4) 0.7291(2) 0.5265(4) 0.0581(14) Uani 1 1 d . . . . .
C7 C 0.3510(4) 0.71181(19) 0.4502(4) 0.0532(13) Uani 1 1 d . . . . .
C8 C 0.5275(5) 0.8647(2) 0.6001(4) 0.0603(15) Uani 1 1 d . . . . .
O8 O 0.6624(3) 0.82294(14) 0.5834(3) 0.0623(11) Uani 1 1 d . . . . .
C9 C 0.6281(5) 0.8619(2) 0.5882(4) 0.0634(16) Uani 1 1 d . . . . .
C10 C 0.6848(5) 0.8969(3) 0.5857(5) 0.077(2) Uani 1 1 d . . . . .
H10 H 0.751980 0.894626 0.577282 0.093 Uiso 1 1 calc R U . . .
C11 C 0.6455(6) 0.9340(3) 0.5952(6) 0.092(3) Uani 1 1 d . . . . .
H11 H 0.685208 0.957669 0.594653 0.110 Uiso 1 1 calc R U . . .
C12 C 0.5473(7) 0.9375(3) 0.6057(7) 0.110(3) Uani 1 1 d . . . . .
H12 H 0.519995 0.963742 0.612213 0.132 Uiso 1 1 calc R U . . .
C13 C 0.4881(6) 0.9034(2) 0.6069(5) 0.082(2) Uani 1 1 d . . . . .
H13 H 0.420268 0.906493 0.612408 0.098 Uiso 1 1 calc R U . . .
C14 C 0.7651(5) 0.8176(3) 0.5735(6) 0.082(2) Uani 1 1 d . . . . .
H14A H 0.777361 0.826132 0.517932 0.123 Uiso 1 1 calc R U . . .
H14B H 0.782900 0.788816 0.581510 0.123 Uiso 1 1 calc R U . . .
H14C H 0.804713 0.834232 0.614403 0.123 Uiso 1 1 calc R U . . .
C15 C 0.379(2) 0.8421(7) 0.7167(12) 0.074(6) Uani 0.5 1 d DG U P A 1
C16 C 0.455(2) 0.8457(10) 0.7795(18) 0.090(6) Uani 0.5 1 d G U P A 1
H16 H 0.516365 0.833381 0.773882 0.108 Uiso 0.5 1 calc R U P A 1
C17 C 0.441(2) 0.8675(11) 0.8506(15) 0.106(10) Uani 0.5 1 d G . P A 1
H17 H 0.493249 0.869942 0.893525 0.127 Uiso 0.5 1 calc R U P A 1
C18 C 0.351(2) 0.8855(8) 0.8589(11) 0.150(12) Uani 0.5 1 d G U P A 1
H18 H 0.341743 0.900372 0.907464 0.180 Uiso 0.5 1 calc R U P A 1
C19 C 0.2749(19) 0.8819(7) 0.7961(13) 0.105(9) Uani 0.5 1 d G . P A 1
H19 H 0.213351 0.894242 0.801760 0.125 Uiso 0.5 1 calc R U P A 1
C20 C 0.289(2) 0.8602(7) 0.7250(10) 0.113(12) Uani 0.5 1 d G . P A 1
H20 H 0.236465 0.857681 0.682115 0.136 Uiso 0.5 1 calc R U P A 1
C15B C 0.372(2) 0.8521(7) 0.7009(12) 0.075(6) Uani 0.5 1 d DG U P A 2
C16B C 0.438(2) 0.8556(10) 0.7713(17) 0.090(6) Uani 0.5 1 d G U P A 2
H16B H 0.499324 0.842000 0.774178 0.108 Uiso 0.5 1 calc R U P A 2
C17B C 0.414(2) 0.8790(11) 0.8374(14) 0.118(12) Uani 0.5 1 d G . P A 2
H17B H 0.459462 0.881425 0.885482 0.142 Uiso 0.5 1 calc R U P A 2
C18B C 0.325(3) 0.8990(8) 0.8331(12) 0.150(12) Uani 0.5 1 d G U P A 2
H18B H 0.308384 0.914967 0.878328 0.179 Uiso 0.5 1 calc R U P A 2
C19B C 0.2585(19) 0.8955(7) 0.7628(14) 0.125(13) Uani 0.5 1 d G . P A 2
H19B H 0.197167 0.909085 0.759868 0.149 Uiso 0.5 1 calc R U P A 2
C20B C 0.282(2) 0.8720(7) 0.6967(10) 0.092(8) Uani 0.5 1 d G . P A 2
H20B H 0.237027 0.869661 0.648562 0.110 Uiso 0.5 1 calc R U P A 2
C21 C 0.2982(4) 0.6748(2) 0.4133(4) 0.0586(15) Uani 1 1 d . . . . .
C22 C 0.2939(5) 0.6393(2) 0.4577(5) 0.0687(17) Uani 1 1 d . . . . .
H22 H 0.323779 0.637973 0.512964 0.082 Uiso 1 1 calc R U . . .
C23 C 0.2459(6) 0.6056(3) 0.4217(7) 0.093(3) Uani 1 1 d . . . . .
H23 H 0.243483 0.581115 0.452541 0.112 Uiso 1 1 calc R U . . .
C24 C 0.2021(8) 0.6070(4) 0.3429(8) 0.108(3) Uani 1 1 d . . . . .
H24 H 0.169222 0.583764 0.318640 0.129 Uiso 1 1 calc R U . . .
C25 C 0.2061(7) 0.6413(5) 0.3005(7) 0.121(4) Uani 1 1 d . . . . .
H25 H 0.175377 0.642052 0.245505 0.145 Uiso 1 1 calc R U . . .
C26 C 0.2536(5) 0.6766(3) 0.3330(5) 0.084(2) Uani 1 1 d . . . . .
H26 H 0.255032 0.700826 0.301240 0.101 Uiso 1 1 calc R U . . .
C27 C 0.4489(5) 0.7204(2) 0.3401(4) 0.0611(15) Uani 1 1 d . . . . .
O27 O 0.5022(3) 0.65629(14) 0.3907(3) 0.0608(10) Uani 1 1 d . . . . .
C28 C 0.4907(4) 0.6829(2) 0.3258(4) 0.0602(15) Uani 1 1 d . . . . .
C29 C 0.5180(5) 0.6741(2) 0.2466(4) 0.0674(17) Uani 1 1 d . . . . .
H29 H 0.545559 0.648344 0.235899 0.081 Uiso 1 1 calc R U . . .
C30 C 0.5047(6) 0.7028(3) 0.1851(4) 0.080(2) Uani 1 1 d . . . . .
H30 H 0.523059 0.696593 0.131919 0.097 Uiso 1 1 calc R U . . .
C31 C 0.4642(6) 0.7412(3) 0.1996(4) 0.081(2) Uani 1 1 d . . . . .
H31 H 0.454916 0.760928 0.156812 0.097 Uiso 1 1 calc R U . . .
C32 C 0.4385(5) 0.7494(2) 0.2763(4) 0.0666(16) Uani 1 1 d . . . . .
H32 H 0.412883 0.775580 0.287029 0.080 Uiso 1 1 calc R U . . .
C33 C 0.5067(6) 0.6143(2) 0.3736(5) 0.082(2) Uani 1 1 d . . . . .
H33A H 0.449237 0.606368 0.336106 0.122 Uiso 1 1 calc R U . . .
H33B H 0.507590 0.598783 0.425048 0.122 Uiso 1 1 calc R U . . .
H33C H 0.566332 0.608422 0.347608 0.122 Uiso 1 1 calc R U . . .
P41 P 0.500000 0.61655(10) 0.000000 0.0767(7) Uani 1 2 d S T P . .
F41 F 0.500000 0.5688(3) 0.000000 0.118(3) Uani 1 2 d S T P B .
F42 F 0.500000 0.6647(3) 0.000000 0.133(3) Uani 1 2 d S T P B .
F43 F 0.4446(6) 0.6186(2) 0.0807(5) 0.100(2) Uani 0.72 1 d . U P B 1
F44 F 0.5995(6) 0.6208(3) 0.0556(5) 0.109(2) Uani 0.72 1 d . . P B 1
F43B F 0.3946(16) 0.6063(7) 0.0260(14) 0.111(4) Uani 0.28 1 d . U P B 2
F44B F 0.548(2) 0.6078(8) 0.0969(12) 0.126(8) Uani 0.28 1 d . . P B 2
P51 P 0.3608(5) 0.500000 0.5657(5) 0.0863(16) Uani 0.5 2 d S T P . .
F51 F 0.4063(18) 0.5362(8) 0.5163(15) 0.097(7) Uiso 0.25 1 d . . P C 1
F52 F 0.3148(15) 0.4622(6) 0.5939(14) 0.088(5) Uiso 0.25 1 d . . P C 1
F53 F 0.4650(16) 0.4851(6) 0.6001(14) 0.108(7) Uiso 0.25 1 d . . P C 1
F54 F 0.254(2) 0.5117(11) 0.5320(19) 0.169(13) Uiso 0.25 1 d . . P C 1
F55 F 0.3421(17) 0.5289(7) 0.6324(16) 0.101(6) Uiso 0.25 1 d . . P C 1
F56 F 0.371(3) 0.4754(10) 0.507(2) 0.143(12) Uiso 0.25 1 d . . P C 1
C61 C 0.5804(12) 0.4662(4) 0.8129(8) 0.066(3) Uani 0.5 1 d . . P . .
H61A H 0.610349 0.443141 0.845621 0.080 Uiso 0.5 1 calc R U P . .
H61B H 0.515402 0.457344 0.786975 0.080 Uiso 0.5 1 calc R U P . .
O61 O 0.5687(12) 0.500000 0.8660(6) 0.148(5) Uani 1 2 d S T P D .
C62 C 0.6390(13) 0.4764(4) 0.7521(9) 0.075(4) Uani 0.5 1 d . . P . .
H62A H 0.611441 0.465641 0.697815 0.091 Uiso 0.5 1 calc R U P . .
H62B H 0.706182 0.465642 0.765210 0.091 Uiso 0.5 1 calc R U P . .
Na71 Na 0.500000 0.500000 1.000000 0.110(2) Uani 1 4 d S T P . .
O71 O 0.6486(11) 0.5050(9) 1.0752(9) 0.154(6) Uiso 0.5 1 d D . P D -1
C71 C 0.7215(14) 0.4773(6) 1.0592(14) 0.108(6) Uiso 0.5 1 d D . P D -1
H71A H 0.729065 0.476526 0.999465 0.130 Uiso 0.5 1 calc R U P D -1
H71B H 0.705178 0.449538 1.077319 0.130 Uiso 0.5 1 calc R U P D -1
C72 C 0.8114(16) 0.4921(10) 1.1061(15) 0.147(10) Uiso 0.5 1 d D . P D -1
H72A H 0.852769 0.506042 1.068666 0.176 Uiso 0.5 1 calc R U P D -1
H72B H 0.848886 0.468718 1.131797 0.176 Uiso 0.5 1 calc R U P D -1
C73 C 0.7861(19) 0.5213(7) 1.1724(16) 0.139(9) Uiso 0.5 1 d D . P D -1
H73A H 0.768024 0.507522 1.222609 0.167 Uiso 0.5 1 calc R U P D -1
H73B H 0.837314 0.542160 1.186854 0.167 Uiso 0.5 1 calc R U P D -1
C74 C 0.702(2) 0.5370(8) 1.1193(19) 0.152(10) Uiso 0.5 1 d D . P D -1
H74A H 0.657649 0.551616 1.153515 0.182 Uiso 0.5 1 calc R U P D -1
H74B H 0.724631 0.556672 1.079542 0.182 Uiso 0.5 1 calc R U P D -1
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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 In1 N2 144.8(3) . 2_656
N2 In1 N1 73.74(18) . .
N2 In1 N1 133.54(19) 2_656 .
N2 In1 N1 133.54(19) . 2_656
N2 In1 N1 73.74(18) 2_656 2_656
N1 In1 N1 95.1(3) . 2_656
N2 In1 N3 84.92(18) . 2_656
N2 In1 N3 69.96(17) 2_656 2_656
N1 In1 N3 100.35(18) . 2_656
N1 In1 N3 141.40(17) 2_656 2_656
N2 In1 N3 69.96(17) . .
N2 In1 N3 84.92(18) 2_656 .
N1 In1 N3 141.40(17) . .
N1 In1 N3 100.35(18) 2_656 .
N3 In1 N3 89.2(2) 2_656 .
N1 C1 C2 116.8(6) . .
N1 C1 C15 125.9(14) . .
C2 C1 C15 115.3(13) . .
N1 C1 C15B 120.1(13) . .
C2 C1 C15B 123.1(13) . .
C1 N1 C8 123.0(5) . .
C1 N1 In1 116.5(4) . .
C8 N1 In1 119.6(4) . .
N2 C2 C3 119.2(6) . .
N2 C2 C1 115.7(5) . .
C3 C2 C1 125.1(6) . .
C6 N2 C2 121.1(5) . .
C6 N2 In1 121.6(4) . .
C2 N2 In1 117.3(4) . .
C4 C3 C2 119.4(7) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C7 N3 C27 122.1(6) . .
C7 N3 In1 115.9(4) . .
C27 N3 In1 121.7(4) . .
C3 C4 C5 120.2(7) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 118.5(6) . .
C6 C5 H5 120.7 . .
C4 C5 H5 120.7 . .
N2 C6 C5 121.5(6) . .
N2 C6 C7 114.2(5) . .
C5 C6 C7 123.9(6) . .
N3 C7 C6 116.5(5) . .
N3 C7 C21 124.9(6) . .
C6 C7 C21 118.5(5) . .
C13 C8 N1 125.6(6) . .
C13 C8 C9 117.5(6) . .
N1 C8 C9 116.6(6) . .
C9 O8 C14 117.7(5) . .
O8 C9 C10 125.0(6) . .
O8 C9 C8 114.4(6) . .
C10 C9 C8 120.6(7) . .
C11 C10 C9 120.6(7) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C10 C11 C12 119.9(8) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C11 C12 C13 121.2(9) . .
C11 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
C12 C13 C8 120.2(8) . .
C12 C13 H13 119.9 . .
C8 C13 H13 119.9 . .
O8 C14 H14A 109.5 . .
O8 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O8 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C20 120.0 . .
C16 C15 C1 119(2) . .
C20 C15 C1 121(2) . .
C15 C16 C17 120.0 . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 120.0 . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C15 120.0 . .
C19 C20 H20 120.0 . .
C15 C20 H20 120.0 . .
C16B C15B C20B 120.0 . .
C16B C15B C1 116(2) . .
C20B C15B C1 123(2) . .
C17B C16B C15B 120.0 . .
C17B C16B H16B 120.0 . .
C15B C16B H16B 120.0 . .
C18B C17B C16B 120.0 . .
C18B C17B H17B 120.0 . .
C16B C17B H17B 120.0 . .
C17B C18B C19B 120.0 . .
C17B C18B H18B 120.0 . .
C19B C18B H18B 120.0 . .
C18B C19B C20B 120.0 . .
C18B C19B H19B 120.0 . .
C20B C19B H19B 120.0 . .
C19B C20B C15B 120.0 . .
C19B C20B H20B 120.0 . .
C15B C20B H20B 120.0 . .
C22 C21 C26 119.7(7) . .
C22 C21 C7 121.0(6) . .
C26 C21 C7 119.2(7) . .
C21 C22 C23 119.7(8) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C24 C23 C22 121.1(10) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C25 C24 C23 118.9(9) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C24 C25 C26 123.1(10) . .
C24 C25 H25 118.4 . .
C26 C25 H25 118.4 . .
C21 C26 C25 117.5(10) . .
C21 C26 H26 121.3 . .
C25 C26 H26 121.3 . .
C28 C27 C32 119.1(6) . .
C28 C27 N3 122.7(6) . .
C32 C27 N3 118.1(6) . .
C28 O27 C33 118.2(5) . .
O27 C28 C27 116.7(5) . .
O27 C28 C29 124.0(6) . .
C27 C28 C29 119.3(6) . .
C30 C29 C28 120.1(7) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C29 C30 C31 120.9(6) . .
C29 C30 H30 119.5 . .
C31 C30 H30 119.5 . .
C32 C31 C30 118.5(7) . .
C32 C31 H31 120.7 . .
C30 C31 H31 120.7 . .
C31 C32 C27 121.9(7) . .
C31 C32 H32 119.0 . .
C27 C32 H32 119.0 . .
O27 C33 H33A 109.5 . .
O27 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O27 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
F44 P41 F44 169.8(7) . 2_655
F44 P41 F41 95.1(4) . .
F44 P41 F41 95.1(4) 2_655 .
F44 P41 F42 84.9(4) . .
F44 P41 F42 84.9(4) 2_655 .
F41 P41 F42 180.0 . .
F41 P41 F43B 77.8(8) . .
F42 P41 F43B 102.2(8) . .
F44 P41 F43B 129.0(9) 2_655 2_655
F41 P41 F43B 77.8(8) . 2_655
F42 P41 F43B 102.2(8) . 2_655
F44 P41 F43 88.9(4) . .
F44 P41 F43 90.6(4) 2_655 .
F41 P41 F43 92.4(3) . .
F42 P41 F43 87.6(3) . .
F44 P41 F43 90.6(4) . 2_655
F44 P41 F43 88.9(4) 2_655 2_655
F41 P41 F43 92.4(3) . 2_655
F42 P41 F43 87.6(3) . 2_655
F43 P41 F43 175.1(6) . 2_655
F44 P41 F44B 142.8(10) . 2_655
F41 P41 F44B 80.1(8) . 2_655
F42 P41 F44B 99.9(8) . 2_655
F43 P41 F44B 127.9(10) . 2_655
F41 P41 F44B 80.1(8) . .
F42 P41 F44B 99.9(8) . .
F43B P41 F44B 89.5(13) . .
F43B P41 F44B 86.3(13) 2_655 .
F44B P41 F44B 160.2(17) 2_655 .
P41 F41 Na71 180.0 . 1_554
F56 P51 F55 176(2) . .
F56 P51 F52 78.1(17) . .
F55 P51 F52 101.1(13) . .
F56 P51 F54 94(2) . .
F55 P51 F54 82.7(16) . .
F52 P51 F54 84.2(16) . .
F56 P51 F53 84.3(19) . .
F55 P51 F53 99.2(13) . .
F52 P51 F53 91.8(11) . .
F54 P51 F53 175.9(15) . .
F56 P51 F51 90.4(15) . .
F55 P51 F51 90.1(13) . .
F52 P51 F51 167.7(14) . .
F54 P51 F51 92.4(16) . .
F53 P51 F51 91.2(12) . .
C62 C61 O61 111.0(11) . .
C62 C61 H61A 109.4 . .
O61 C61 H61A 109.4 . .
C62 C61 H61B 109.4 . .
O61 C61 H61B 109.4 . .
H61A C61 H61B 108.0 . .
C61 O61 C61 101.9(12) 6_565 .
C61 O61 Na71 128.0(7) 6_565 .
C61 O61 Na71 128.0(7) . .
C61 C62 C62 104.0(7) . 6_565
C61 C62 H62A 110.9 . .
C62 C62 H62A 110.9 6_565 .
C61 C62 H62B 110.9 . .
C62 C62 H62B 110.9 6_565 .
H62A C62 H62B 109.0 . .
F41 Na71 F41 180.0 5_666 1_556
F41 Na71 O71 94.1(7) 5_666 .
F41 Na71 O71 85.9(7) 1_556 .
F41 Na71 O61 90.000(4) 5_666 5_667
F41 Na71 O61 90.0 1_556 5_667
O71 Na71 O61 85.9(5) . 5_667
F41 Na71 O61 90.0 5_666 .
F41 Na71 O61 90.000(4) 1_556 .
O71 Na71 O61 94.1(5) . .
O61 Na71 O61 180.0 5_667 .
C71 O71 C74 103.5(18) . .
C71 O71 Na71 118.2(15) . .
C74 O71 Na71 135.0(19) . .
O71 C71 C72 105.5(19) . .
O71 C71 H71A 110.6 . .
C72 C71 H71A 110.6 . .
O71 C71 H71B 110.6 . .
C72 C71 H71B 110.6 . .
H71A C71 H71B 108.8 . .
C71 C72 C73 110(2) . .
C71 C72 H72A 109.7 . .
C73 C72 H72A 109.7 . .
C71 C72 H72B 109.7 . .
C73 C72 H72B 109.7 . .
H72A C72 H72B 108.2 . .
C74 C73 C72 92(2) . .
C74 C73 H73A 113.4 . .
C72 C73 H73A 113.4 . .
C74 C73 H73B 113.4 . .
C72 C73 H73B 113.4 . .
H73A C73 H73B 110.7 . .
O71 C74 C73 112(2) . .
O71 C74 H74A 109.3 . .
C73 C74 H74A 109.3 . .
O71 C74 H74B 109.3 . .
C73 C74 H74B 109.3 . .
H74A C74 H74B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 N2 2.177(5) .
In1 N2 2.177(5) 2_656
In1 N1 2.215(5) .
In1 N1 2.215(5) 2_656
In1 N3 2.353(5) 2_656
In1 N3 2.354(5) .
C1 N1 1.329(7) .
C1 C2 1.446(9) .
C1 C15 1.509(9) .
C1 C15B 1.510(9) .
N1 C8 1.402(8) .
C2 N2 1.358(8) .
C2 C3 1.408(9) .
N2 C6 1.345(8) .
C3 C4 1.377(11) .
C3 H3 0.9500 .
N3 C7 1.291(8) .
N3 C27 1.417(7) .
C4 C5 1.390(10) .
C4 H4 0.9500 .
C5 C6 1.379(9) .
C5 H5 0.9500 .
C6 C7 1.473(8) .
C7 C21 1.508(9) .
C8 C13 1.389(10) .
C8 C9 1.419(9) .
O8 C9 1.368(8) .
O8 C14 1.448(8) .
C9 C10 1.389(10) .
C10 C11 1.345(12) .
C10 H10 0.9500 .
C11 C12 1.382(13) .
C11 H11 0.9500 .
C12 C13 1.383(12) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.3900 .
C15 C20 1.3900 .
C16 C17 1.3900 .
C16 H16 0.9500 .
C17 C18 1.3900 .
C17 H17 0.9500 .
C18 C19 1.3900 .
C18 H18 0.9500 .
C19 C20 1.3900 .
C19 H19 0.9500 .
C20 H20 0.9500 .
C15B C16B 1.3900 .
C15B C20B 1.3900 .
C16B C17B 1.3900 .
C16B H16B 0.9500 .
C17B C18B 1.3900 .
C17B H17B 0.9500 .
C18B C19B 1.3900 .
C18B H18B 0.9500 .
C19B C20B 1.3900 .
C19B H19B 0.9500 .
C20B H20B 0.9500 .
C21 C22 1.374(10) .
C21 C26 1.386(9) .
C22 C23 1.386(11) .
C22 H22 0.9500 .
C23 C24 1.361(15) .
C23 H23 0.9500 .
C24 C25 1.323(16) .
C24 H24 0.9500 .
C25 C26 1.405(14) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.387(9) .
C27 C32 1.408(9) .
O27 C28 1.368(8) .
O27 C33 1.409(9) .
C28 C29 1.411(8) .
C29 C30 1.373(11) .
C29 H29 0.9500 .
C30 C31 1.406(12) .
C30 H30 0.9500 .
C31 C32 1.362(9) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
P41 F44 1.564(7) .
P41 F44 1.564(7) 2_655
P41 F41 1.566(9) .
P41 F42 1.578(9) .
P41 F43B 1.59(2) .
P41 F43B 1.59(2) 2_655
P41 F43 1.590(6) .
P41 F43 1.590(6) 2_655
P41 F44B 1.67(2) 2_655
P41 F44B 1.67(2) .
F41 Na71 2.255(9) 1_554
P51 F56 1.28(4) .
P51 F56 1.28(4) 6_565
P51 F55 1.48(2) 6_565
P51 F55 1.48(2) .
P51 F52 1.49(2) .
P51 F52 1.49(2) 6_565
P51 F54 1.56(3) 6_565
P51 F54 1.56(3) .
P51 F53 1.56(2) .
P51 F53 1.56(2) 6_565
P51 F51 1.60(3) .
P51 F51 1.60(3) 6_565
F51 F56 0.62(4) 6_565
F51 F53 1.66(3) 6_565
F52 F55 0.75(3) 6_565
F52 F54 1.50(4) 6_565
F52 F56 1.75(4) .
F53 F53 0.98(4) 6_565
F54 F54 0.77(7) 6_565
F54 F56 1.75(5) 6_565
F56 F56 1.61(7) 6_565
C61 C62 1.38(2) .
C61 O61 1.426(13) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
O61 Na71 2.470(12) .
C62 C62 1.55(3) 6_565
C62 H62A 0.9900 .
C62 H62B 0.9900 .
Na71 O71 2.273(15) .
O71 C71 1.397(17) .
O71 C74 1.427(18) .
C71 C72 1.465(17) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.513(18) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C74 1.464(18) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 F43B^b 0.95 2.21 3.14(2) 166. 8_565 yes
C61 H61A F43^a 0.99 2.51 3.316(14) 138. 5_666 yes
C61 H61A F43B^b 0.99 2.65 3.53(3) 148. 5_666 yes
C62 H62A F53^a 0.99 2.51 3.27(3) 133. . yes
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_4
C2 C1 N1 C8 170.2(6) . .
C15 C1 N1 C8 -26.6(18) . .
C15B C1 N1 C8 -8.6(17) . .
C2 C1 N1 In1 1.3(9) . .
C15 C1 N1 In1 164.5(15) . .
C15B C1 N1 In1 -177.5(14) . .
N1 C1 C2 N2 -2.2(10) . .
C15 C1 C2 N2 -167.3(15) . .
C15B C1 C2 N2 176.5(15) . .
N1 C1 C2 C3 176.3(9) . .
C15 C1 C2 C3 11.3(18) . .
C15B C1 C2 C3 -4.9(19) . .
C3 C2 N2 C6 5.0(12) . .
C1 C2 N2 C6 -176.3(6) . .
C3 C2 N2 In1 -176.6(7) . .
C1 C2 N2 In1 2.1(9) . .
N2 C2 C3 C4 -2.8(15) . .
C1 C2 C3 C4 178.6(9) . .
C2 C3 C4 C5 -1.3(17) . .
C3 C4 C5 C6 3.4(16) . .
C2 N2 C6 C5 -2.9(11) . .
In1 N2 C6 C5 178.7(6) . .
C2 N2 C6 C7 169.8(6) . .
In1 N2 C6 C7 -8.6(8) . .
C4 C5 C6 N2 -1.3(13) . .
C4 C5 C6 C7 -173.3(8) . .
C27 N3 C7 C6 -173.6(6) . .
In1 N3 C7 C6 12.0(7) . .
C27 N3 C7 C21 2.2(9) . .
In1 N3 C7 C21 -172.2(4) . .
N2 C6 C7 N3 -3.1(8) . .
C5 C6 C7 N3 169.4(7) . .
N2 C6 C7 C21 -179.2(5) . .
C5 C6 C7 C21 -6.7(10) . .
C1 N1 C8 C13 -36.0(10) . .
In1 N1 C8 C13 132.5(6) . .
C1 N1 C8 C9 150.8(6) . .
In1 N1 C8 C9 -40.7(7) . .
C14 O8 C9 C10 -1.2(10) . .
C14 O8 C9 C8 -178.4(6) . .
C13 C8 C9 O8 178.9(6) . .
N1 C8 C9 O8 -7.3(8) . .
C13 C8 C9 C10 1.6(10) . .
N1 C8 C9 C10 175.4(6) . .
O8 C9 C10 C11 -176.5(7) . .
C8 C9 C10 C11 0.5(12) . .
C9 C10 C11 C12 -1.4(14) . .
C10 C11 C12 C13 0.2(16) . .
C11 C12 C13 C8 2.0(16) . .
N1 C8 C13 C12 -176.0(8) . .
C9 C8 C13 C12 -2.9(12) . .
N1 C1 C15 C16 -44.5(19) . .
C2 C1 C15 C16 118.9(14) . .
N1 C1 C15 C20 129.9(16) . .
C2 C1 C15 C20 -67(2) . .
C20 C15 C16 C17 0.0 . .
C1 C15 C16 C17 174(2) . .
C15 C16 C17 C18 0.0 . .
C16 C17 C18 C19 0.0 . .
C17 C18 C19 C20 0.0 . .
C18 C19 C20 C15 0.0 . .
C16 C15 C20 C19 0.0 . .
C1 C15 C20 C19 -174(2) . .
N1 C1 C15B C16B -67.0(16) . .
C2 C1 C15B C16B 114.2(15) . .
N1 C1 C15B C20B 121.2(17) . .
C2 C1 C15B C20B -58(2) . .
C20B C15B C16B C17B 0.0 . .
C1 C15B C16B C17B -172(2) . .
C15B C16B C17B C18B 0.0 . .
C16B C17B C18B C19B 0.0 . .
C17B C18B C19B C20B 0.0 . .
C18B C19B C20B C15B 0.0 . .
C16B C15B C20B C19B 0.0 . .
C1 C15B C20B C19B 171(2) . .
N3 C7 C21 C22 126.2(7) . .
C6 C7 C21 C22 -58.0(8) . .
N3 C7 C21 C26 -53.6(9) . .
C6 C7 C21 C26 122.1(7) . .
C26 C21 C22 C23 0.7(10) . .
C7 C21 C22 C23 -179.2(6) . .
C21 C22 C23 C24 -0.4(12) . .
C22 C23 C24 C25 0.1(15) . .
C23 C24 C25 C26 0.0(17) . .
C22 C21 C26 C25 -0.6(11) . .
C7 C21 C26 C25 179.3(7) . .
C24 C25 C26 C21 0.2(15) . .
C7 N3 C27 C28 -62.5(9) . .
In1 N3 C27 C28 111.6(6) . .
C7 N3 C27 C32 119.7(7) . .
In1 N3 C27 C32 -66.2(7) . .
C33 O27 C28 C27 155.3(6) . .
C33 O27 C28 C29 -24.2(9) . .
C32 C27 C28 O27 177.7(6) . .
N3 C27 C28 O27 0.0(9) . .
C32 C27 C28 C29 -2.7(9) . .
N3 C27 C28 C29 179.5(6) . .
O27 C28 C29 C30 -179.4(6) . .
C27 C28 C29 C30 1.2(10) . .
C28 C29 C30 C31 0.2(11) . .
C29 C30 C31 C32 0.1(12) . .
C30 C31 C32 C27 -1.8(12) . .
C28 C27 C32 C31 3.1(11) . .
N3 C27 C32 C31 -179.0(7) . .
F56 P51 F51 F56 55(5) . 6_565
F55 P51 F51 F56 -175(5) 6_565 6_565
F55 P51 F51 F56 -122(6) . 6_565
F52 P51 F51 F56 35(9) . 6_565
F52 P51 F51 F56 -96(6) 6_565 6_565
F54 P51 F51 F56 -20(6) 6_565 6_565
F54 P51 F51 F56 -39(6) . 6_565
F53 P51 F51 F56 139(6) . 6_565
F53 P51 F51 F56 164(6) 6_565 6_565
F51 P51 F51 F56 76(6) 6_565 6_565
F56 P51 F51 F53 -109(2) . 6_565
F56 P51 F51 F53 -164(6) 6_565 6_565
F55 P51 F51 F53 20(4) 6_565 6_565
F55 P51 F51 F53 74.4(14) . 6_565
F52 P51 F51 F53 -129(6) . 6_565
F52 P51 F51 F53 99.8(14) 6_565 6_565
F54 P51 F51 F53 176.2(16) 6_565 6_565
F54 P51 F51 F53 157.1(15) . 6_565
F53 P51 F51 F53 -24.8(11) . 6_565
F51 P51 F51 F53 -88.4(14) 6_565 6_565
F56 P51 F52 F55 141(3) . 6_565
F56 P51 F52 F55 -176(4) 6_565 6_565
F55 P51 F52 F55 -43(3) . 6_565
F52 P51 F52 F55 -71(3) 6_565 6_565
F54 P51 F52 F55 -139(3) 6_565 6_565
F54 P51 F52 F55 -124(3) . 6_565
F53 P51 F52 F55 57(3) . 6_565
F53 P51 F52 F55 38(3) 6_565 6_565
F51 P51 F52 F55 161(5) . 6_565
F51 P51 F52 F55 119(3) 6_565 6_565
F56 P51 F52 F54 -80(2) . 6_565
F56 P51 F52 F54 -37(4) 6_565 6_565
F55 P51 F52 F54 139(3) 6_565 6_565
F55 P51 F52 F54 96.0(19) . 6_565
F52 P51 F52 F54 68(2) 6_565 6_565
F54 P51 F52 F54 14.7(15) . 6_565
F53 P51 F52 F54 -164.2(17) . 6_565
F53 P51 F52 F54 176.6(17) 6_565 6_565
F51 P51 F52 F54 -60(6) . 6_565
F51 P51 F52 F54 -102.2(18) 6_565 6_565
F56 P51 F52 F56 44(3) 6_565 .
F55 P51 F52 F56 -141(3) 6_565 .
F55 P51 F52 F56 176(2) . .
F52 P51 F52 F56 148(2) 6_565 .
F54 P51 F52 F56 80(2) 6_565 .
F54 P51 F52 F56 95(2) . .
F53 P51 F52 F56 -83.8(19) . .
F53 P51 F52 F56 -103(2) 6_565 .
F51 P51 F52 F56 21(6) . .
F51 P51 F52 F56 -21.8(19) 6_565 .
F56 P51 F53 F53 129.4(16) . 6_565
F56 P51 F53 F53 53.6(16) 6_565 6_565
F55 P51 F53 F53 -127.6(10) 6_565 6_565
F55 P51 F53 F53 -51.1(9) . 6_565
F52 P51 F53 F53 -152.7(10) . 6_565
F52 P51 F53 F53 -33.4(11) 6_565 6_565
F54 P51 F53 F53 -178(3) 6_565 6_565
F51 P51 F53 F53 39.2(9) . 6_565
F51 P51 F53 F53 135.2(10) 6_565 6_565
F56 P51 F53 F51 -6(2) . 6_565
F56 P51 F53 F51 -81.6(17) 6_565 6_565
F55 P51 F53 F51 97.2(14) 6_565 6_565
F55 P51 F53 F51 173.7(14) . 6_565
F52 P51 F53 F51 72.1(13) . 6_565
F52 P51 F53 F51 -168.6(15) 6_565 6_565
F54 P51 F53 F51 46(3) 6_565 6_565
F53 P51 F53 F51 -135.2(10) 6_565 6_565
F51 P51 F53 F51 -96.0(19) . 6_565
F56 P51 F54 F54 50.5(15) . 6_565
F56 P51 F54 F54 127.4(16) 6_565 6_565
F55 P51 F54 F54 -51.5(10) 6_565 6_565
F55 P51 F54 F54 -129.1(10) . 6_565
F52 P51 F54 F54 -27.1(9) . 6_565
F52 P51 F54 F54 -148.2(11) 6_565 6_565
F53 P51 F54 F54 -178(3) 6_565 6_565
F51 P51 F54 F54 141.1(10) . 6_565
F51 P51 F54 F54 43.4(11) 6_565 6_565
F56 P51 F54 F52 -161(2) . 6_565
F56 P51 F54 F52 -84(2) 6_565 6_565
F55 P51 F54 F52 96.6(17) 6_565 6_565
F55 P51 F54 F52 19.0(14) . 6_565
F52 P51 F54 F52 121(2) . 6_565
F54 P51 F54 F52 148.2(11) 6_565 6_565
F53 P51 F54 F52 -30(3) 6_565 6_565
F51 P51 F54 F52 -70.8(15) . 6_565
F51 P51 F54 F52 -168.4(14) 6_565 6_565
F56 P51 F54 F56 -77(3) . 6_565
F55 P51 F54 F56 -178.9(19) 6_565 6_565
F55 P51 F54 F56 103.5(19) . 6_565
F52 P51 F54 F56 -154.5(19) . 6_565
F52 P51 F54 F56 84(2) 6_565 6_565
F54 P51 F54 F56 -127.4(16) 6_565 6_565
F53 P51 F54 F56 54(3) 6_565 6_565
F51 P51 F54 F56 14(2) . 6_565
F51 P51 F54 F56 -83.9(18) 6_565 6_565
F56 P51 F55 F52 39(3) 6_565 6_565
F55 P51 F55 F52 -137(2) 6_565 6_565
F52 P51 F55 F52 -117(3) . 6_565
F54 P51 F55 F52 -57(3) 6_565 6_565
F54 P51 F55 F52 -35(3) . 6_565
F53 P51 F55 F52 149(3) . 6_565
F53 P51 F55 F52 120(3) 6_565 6_565
F51 P51 F55 F52 58(3) . 6_565
F51 P51 F55 F52 167(3) 6_565 6_565
F56 P51 F56 F51 123(5) 6_565 6_565
F55 P51 F56 F51 -60(6) 6_565 6_565
F52 P51 F56 F51 -79(5) . 6_565
F52 P51 F56 F51 167(4) 6_565 6_565
F54 P51 F56 F51 -140(6) 6_565 6_565
F54 P51 F56 F51 -162(5) . 6_565
F53 P51 F56 F51 14(5) . 6_565
F53 P51 F56 F51 43(6) 6_565 6_565
F51 P51 F56 F51 106(6) . 6_565
F55 P51 F56 F56 176(2) 6_565 6_565
F52 P51 F56 F56 157.9(14) . 6_565
F52 P51 F56 F56 44(2) 6_565 6_565
F54 P51 F56 F56 97.0(19) 6_565 6_565
F54 P51 F56 F56 74.7(18) . 6_565
F53 P51 F56 F56 -109.0(16) . 6_565
F53 P51 F56 F56 -80.2(16) 6_565 6_565
F51 P51 F56 F56 -17.8(17) . 6_565
F51 P51 F56 F56 -123(5) 6_565 6_565
F56 P51 F56 F52 -157.9(14) 6_565 .
F55 P51 F56 F52 18.4(15) 6_565 .
F52 P51 F56 F52 -114(3) 6_565 .
F54 P51 F56 F52 -60.9(15) 6_565 .
F54 P51 F56 F52 -83.3(16) . .
F53 P51 F56 F52 93.1(12) . .
F53 P51 F56 F52 121.9(13) 6_565 .
F51 P51 F56 F52 -175.7(13) . .
F51 P51 F56 F52 79(5) 6_565 .
F56 P51 F56 F54 -97.0(19) 6_565 6_565
F55 P51 F56 F54 79.4(17) 6_565 6_565
F52 P51 F56 F54 61.0(15) . 6_565
F52 P51 F56 F54 -53(3) 6_565 6_565
F54 P51 F56 F54 -22(2) . 6_565
F53 P51 F56 F54 154.0(16) . 6_565
F53 P51 F56 F54 -177.2(15) 6_565 6_565
F51 P51 F56 F54 -114.8(16) . 6_565
F51 P51 F56 F54 140(6) 6_565 6_565
F55 F52 F56 F51 72(6) 6_565 6_565
P51 F52 F56 F51 113(6) . 6_565
F54 F52 F56 F51 -172(6) 6_565 6_565
F55 F52 F56 P51 -41(3) 6_565 .
F54 F52 F56 P51 76(2) 6_565 .
F55 F52 F56 F56 -58(3) 6_565 6_565
P51 F52 F56 F56 -17.5(12) . 6_565
F54 F52 F56 F56 58.1(17) 6_565 6_565
F55 F52 F56 F54 -117(4) 6_565 6_565
P51 F52 F56 F54 -76(2) . 6_565
C62 C61 O61 C61 27(2) . 6_565
C62 C61 O61 Na71 -167.9(11) . .
O61 C61 C62 C62 -17.4(13) . 6_565
C74 O71 C71 C72 8(3) . .
Na71 O71 C71 C72 170.9(17) . .
O71 C71 C72 C73 18(3) . .
C71 C72 C73 C74 -35(3) . .
C71 O71 C74 C73 -35(3) . .
Na71 O71 C74 C73 167.3(17) . .
C72 C73 C74 O71 42(3) . .
