#------------------------------------------------------------------------------
#$Date: 2019-11-26 01:46:46 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/23/4132327.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_4132327
loop_
_publ_author_name
'Keisar, Hodaya'
'de Ruiter, Graham'
'Velders, Aldrik H.'
'Milko, Petr'
'Gulino, Antonino'
'Evmenenko, Guennadi'
'Shimon, Linda J. W.'
'Diskin-Posner, Yael'
'Lahav, Michal'
'van der Boom, Milko E.'
_publ_section_title
;
 Sorting of Molecular Building Blocks from Solution to Surface.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8162
_journal_page_last               8171
_journal_paper_doi               10.1021/jacs.8b02968
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C54 H45 N9 Os,2(F6 P),3(C7 H8),0.5(C6 H6)'
_chemical_formula_sum            'C78 H72 F12 N9 Os P2'
_chemical_formula_weight         1615.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 104.537(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9604(3)
_cell_length_b                   23.8784(5)
_cell_length_c                   24.1527(6)
_cell_measurement_reflns_used    40417
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6550
_cell_measurement_theta_min      2.0300
_cell_volume                     8351.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'Rigaku Crystal Clear'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLabPro'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            129227
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.706
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       needle
_exptl_crystal_F_000             3268
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
;
_refine_diff_density_max         1.478
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         15252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0927P)²+9.9551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11513
_reflns_number_total             15252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b02968_si_002.cif
_cod_data_source_block           complex_5-fac
_cod_original_cell_volume        8351.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4132327
_shelx_shelxl_version_number     2016/4
_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.
;
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.968
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'
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
OS1 Os 0.76325(2) 0.63216(2) 0.69962(2) 0.03158(9) Uani 1 1 d . .
N1 N 0.8476(3) 0.6127(2) 0.77835(19) 0.0347(10) Uani 1 1 d . .
N2 N 0.7183(3) 0.6884(2) 0.7522(2) 0.0379(11) Uani 1 1 d . .
N3 N 1.2193(5) 0.5223(3) 1.1425(3) 0.0693(18) Uani 1 1 d . .
N4 N 0.8225(3) 0.57797(19) 0.65316(18) 0.0316(10) Uani 1 1 d . .
N5 N 0.8716(3) 0.67888(19) 0.6849(2) 0.0359(11) Uani 1 1 d . .
N6 N 1.1977(4) 0.3477(2) 0.4907(3) 0.0504(14) Uani 1 1 d . .
N7 N 0.6550(3) 0.58228(19) 0.70534(19) 0.0337(10) Uani 1 1 d . .
N8 N 0.6643(3) 0.6536(2) 0.62650(19) 0.0338(10) Uani 1 1 d . .
N9 N 0.1740(5) 0.3415(3) 0.7406(3) 0.0670(18) Uani 1 1 d . .
C1 C 0.9172(4) 0.5755(3) 0.7888(3) 0.0419(14) Uani 1 1 d . .
H1 H 0.930464 0.556128 0.757439 0.050 Uiso 1 1 calc R U
C2 C 0.9696(4) 0.5643(3) 0.8427(3) 0.0449(15) Uani 1 1 d . .
H2 H 1.018312 0.537752 0.848108 0.054 Uiso 1 1 calc R U
C3 C 0.9516(4) 0.5920(3) 0.8902(3) 0.0455(15) Uani 1 1 d . .
C4 C 0.8807(4) 0.6295(3) 0.8791(3) 0.0422(14) Uani 1 1 d . .
H4 H 0.865523 0.648656 0.910005 0.051 Uiso 1 1 calc R U
C5 C 0.8309(4) 0.6403(2) 0.8245(3) 0.0378(13) Uani 1 1 d . .
C6 C 0.7573(4) 0.6825(2) 0.8089(2) 0.0371(13) Uani 1 1 d . .
C7 C 0.7286(4) 0.7163(3) 0.8495(3) 0.0487(16) Uani 1 1 d . .
H7 H 0.755565 0.711052 0.889141 0.058 Uiso 1 1 calc R U
C8 C 0.6617(5) 0.7567(3) 0.8318(3) 0.0516(17) Uani 1 1 d . .
C9 C 0.6218(5) 0.7614(3) 0.7728(3) 0.0473(16) Uani 1 1 d . .
H9 H 0.574463 0.788056 0.758677 0.057 Uiso 1 1 calc R U
C10 C 0.6520(4) 0.7270(2) 0.7359(3) 0.0402(14) Uani 1 1 d . .
H10 H 0.624141 0.730751 0.696152 0.048 Uiso 1 1 calc R U
C11 C 1.0037(5) 0.5834(3) 0.9491(3) 0.0570(18) Uani 1 1 d . .
H11 H 0.985871 0.605118 0.977522 0.068 Uiso 1 1 calc R U
C12 C 1.0725(5) 0.5486(3) 0.9670(3) 0.0528(17) Uani 1 1 d . .
H12 H 1.091425 0.526676 0.939100 0.063 Uiso 1 1 calc R U
C13 C 1.1229(5) 0.5411(3) 1.0275(3) 0.0534(17) Uani 1 1 d . .
C14 C 1.1935(5) 0.5026(3) 1.0421(3) 0.0601(19) Uani 1 1 d . .
H14 H 1.211309 0.481337 1.013400 0.072 Uiso 1 1 calc R U
C15 C 1.2382(6) 0.4952(3) 1.0995(3) 0.068(2) Uani 1 1 d . .
H15 H 1.286423 0.468291 1.108340 0.082 Uiso 1 1 calc R U
C16 C 1.1478(6) 0.5591(4) 1.1282(4) 0.076(2) Uani 1 1 d . .
H16 H 1.129423 0.578485 1.157876 0.091 Uiso 1 1 calc R U
C17 C 1.1000(6) 0.5695(3) 1.0711(3) 0.068(2) Uani 1 1 d . .
H17 H 1.051650 0.596301 1.062800 0.082 Uiso 1 1 calc R U
C18 C 0.6298(5) 0.7912(3) 0.8750(3) 0.066(2) Uani 1 1 d . .
H18A H 0.577434 0.772574 0.884883 0.099 Uiso 1 1 calc R U
H18B H 0.610546 0.828257 0.858959 0.099 Uiso 1 1 calc R U
H18C H 0.680376 0.795325 0.909531 0.099 Uiso 1 1 calc R U
C19 C 0.7914(4) 0.5261(2) 0.6369(2) 0.0388(13) Uani 1 1 d . .
H19 H 0.735355 0.514038 0.644790 0.047 Uiso 1 1 calc R U
C20 C 0.8365(4) 0.4900(2) 0.6096(3) 0.0425(14) Uani 1 1 d . .
H20 H 0.809669 0.454672 0.597248 0.051 Uiso 1 1 calc R U
C21 C 0.9200(5) 0.5040(2) 0.5998(3) 0.0428(14) Uani 1 1 d . .
C22 C 0.9527(4) 0.5584(3) 0.6155(3) 0.0429(14) Uani 1 1 d . .
H22 H 1.009469 0.570341 0.608535 0.051 Uiso 1 1 calc R U
C23 C 0.9025(4) 0.5951(2) 0.6412(2) 0.0364(13) Uani 1 1 d . .
C24 C 0.9288(4) 0.6527(2) 0.6578(3) 0.0362(13) Uani 1 1 d . .
C25 C 1.0047(4) 0.6802(3) 0.6477(3) 0.0476(16) Uani 1 1 d . .
H25 H 1.044748 0.660863 0.629207 0.057 Uiso 1 1 calc R U
C26 C 1.0230(5) 0.7356(3) 0.6641(3) 0.0546(18) Uani 1 1 d . .
C27 C 0.9642(5) 0.7609(3) 0.6921(3) 0.0502(16) Uani 1 1 d . .
H27 H 0.974866 0.798540 0.704685 0.060 Uiso 1 1 calc R U
C28 C 0.8900(4) 0.7321(3) 0.7020(3) 0.0428(14) Uani 1 1 d . .
H28 H 0.850635 0.750482 0.721614 0.051 Uiso 1 1 calc R U
C29 C 0.9689(5) 0.4625(3) 0.5740(3) 0.0518(17) Uani 1 1 d . .
H29 H 0.937619 0.428414 0.561562 0.062 Uiso 1 1 calc R U
C30 C 1.0507(5) 0.4681(3) 0.5665(3) 0.0513(16) Uani 1 1 d . .
H30 H 1.081362 0.502544 0.578335 0.062 Uiso 1 1 calc R U
C31 C 1.1022(5) 0.4255(3) 0.5409(3) 0.0510(17) Uani 1 1 d . .
C32 C 1.0634(5) 0.3724(3) 0.5236(3) 0.0534(17) Uani 1 1 d . .
H32 H 1.004945 0.361726 0.528910 0.064 Uiso 1 1 calc R U
C33 C 1.1155(6) 0.3362(3) 0.4981(3) 0.062(2) Uani 1 1 d . .
H33 H 1.089409 0.300802 0.485287 0.075 Uiso 1 1 calc R U
C34 C 1.2252(6) 0.3978(3) 0.5046(3) 0.0583(19) Uani 1 1 d . .
H34 H 1.281505 0.408181 0.495931 0.070 Uiso 1 1 calc R U
C35 C 1.1845(5) 0.4385(3) 0.5303(3) 0.0558(18) Uani 1 1 d . .
H35 H 1.212698 0.473957 0.540131 0.067 Uiso 1 1 calc R U
C36 C 1.1032(6) 0.7674(4) 0.6501(5) 0.089(3) Uani 1 1 d . .
H36A H 1.080315 0.789266 0.615016 0.133 Uiso 1 1 calc R U
H36B H 1.149874 0.740723 0.644478 0.133 Uiso 1 1 calc R U
H36C H 1.130763 0.792718 0.681713 0.133 Uiso 1 1 calc R U
C37 C 0.6559(4) 0.5436(3) 0.7470(2) 0.0394(13) Uani 1 1 d . .
H37 H 0.711860 0.538226 0.775530 0.047 Uiso 1 1 calc R U
C38 C 0.5806(4) 0.5119(3) 0.7502(3) 0.0433(15) Uani 1 1 d . .
H38 H 0.584922 0.486104 0.780684 0.052 Uiso 1 1 calc R U
C39 C 0.4979(4) 0.5180(3) 0.7085(3) 0.0430(14) Uani 1 1 d . .
C40 C 0.4965(4) 0.5577(3) 0.6651(3) 0.0418(14) Uani 1 1 d . .
H40 H 0.441284 0.563817 0.636088 0.050 Uiso 1 1 calc R U
C41 C 0.5758(4) 0.5879(2) 0.6645(2) 0.0331(12) Uani 1 1 d . .
C42 C 0.5806(4) 0.6282(2) 0.6185(2) 0.0328(12) Uani 1 1 d . .
C43 C 0.5084(4) 0.6396(3) 0.5726(2) 0.0428(15) Uani 1 1 d . .
H43 H 0.451135 0.620936 0.568841 0.051 Uiso 1 1 calc R U
C44 C 0.5180(4) 0.6782(3) 0.5313(3) 0.0502(16) Uani 1 1 d . .
C45 C 0.6040(4) 0.7028(3) 0.5396(3) 0.0489(16) Uani 1 1 d . .
H45 H 0.614184 0.729332 0.512481 0.059 Uiso 1 1 calc R U
C46 C 0.6750(4) 0.6899(3) 0.5860(3) 0.0433(15) Uani 1 1 d . .
H46 H 0.733434 0.707053 0.589667 0.052 Uiso 1 1 calc R U
C47 C 0.4159(4) 0.4846(3) 0.7068(3) 0.0485(16) Uani 1 1 d . .
H47 H 0.363491 0.490652 0.675730 0.058 Uiso 1 1 calc R U
C48 C 0.4086(5) 0.4465(3) 0.7449(3) 0.0513(16) Uani 1 1 d . .
H48 H 0.460509 0.440706 0.776391 0.062 Uiso 1 1 calc R U
C49 C 0.3253(5) 0.4124(3) 0.7421(3) 0.0499(16) Uani 1 1 d . .
C50 C 0.3158(5) 0.3848(3) 0.7918(3) 0.0540(17) Uani 1 1 d . .
H50 H 0.360930 0.389019 0.827019 0.065 Uiso 1 1 calc R U
C51 C 0.2402(5) 0.3518(3) 0.7880(3) 0.0554(18) Uani 1 1 d . .
H51 H 0.233944 0.334548 0.822264 0.067 Uiso 1 1 calc R U
C52 C 0.1836(5) 0.3682(3) 0.6936(3) 0.0589(19) Uani 1 1 d . .
H52 H 0.136927 0.363200 0.659149 0.071 Uiso 1 1 calc R U
C53 C 0.2568(5) 0.4023(3) 0.6923(3) 0.0541(18) Uani 1 1 d . .
H53 H 0.260686 0.419121 0.657322 0.065 Uiso 1 1 calc R U
C54 C 0.4404(5) 0.6937(4) 0.4825(3) 0.074(2) Uani 1 1 d . .
H54A H 0.464260 0.713845 0.453773 0.112 Uiso 1 1 d . U
H54B H 0.397320 0.718059 0.495920 0.112 Uiso 1 1 d . U
H54C H 0.408079 0.659897 0.465310 0.112 Uiso 1 1 d . U
F7 F 0.7288(7) 0.7964(3) 0.4934(3) 0.168(4) Uani 1 1 d . .
F8 F 0.8777(8) 0.8114(3) 0.5056(4) 0.180(4) Uani 1 1 d . .
F9 F 0.7678(8) 0.8782(3) 0.4771(6) 0.184(5) Uani 1 1 d . .
F10 F 0.8719(8) 0.8735(4) 0.5655(8) 0.262(9) Uani 1 1 d . .
F11 F 0.8180(7) 0.7910(4) 0.5789(3) 0.195(5) Uani 1 1 d . .
F12 F 0.7267(7) 0.8649(6) 0.5555(5) 0.223(6) Uani 1 1 d . .
P2 P 0.7977(3) 0.83602(12) 0.53196(13) 0.1076(11) Uani 1 1 d . .
F1 F 0.1358(3) 0.5897(2) 0.5527(3) 0.108(2) Uani 1 1 d . .
F2 F 0.2829(4) 0.5676(3) 0.5898(3) 0.118(2) Uani 1 1 d . .
F3 F 0.1997(6) 0.6219(4) 0.6335(3) 0.167(4) Uani 1 1 d . .
F4 F 0.3169(5) 0.6545(4) 0.6037(6) 0.229(6) Uani 1 1 d . .
F5 F 0.1686(5) 0.6786(2) 0.5617(3) 0.126(2) Uani 1 1 d . .
F6 F 0.2482(8) 0.6198(4) 0.5166(4) 0.184(4) Uani 1 1 d . .
P1 P 0.22645(14) 0.62311(9) 0.57547(10) 0.0640(6) Uani 1 1 d . .
C62 C 0.1447(11) 0.8005(6) 0.4359(7) 0.124(4) Uani 1 1 d . .
C63 C 0.0771(12) 0.7681(6) 0.4466(7) 0.125(4) Uani 1 1 d . .
H63 H 0.080158 0.757873 0.484998 0.150 Uiso 1 1 calc R U
C64 C 0.0017(10) 0.7488(5) 0.4029(5) 0.111(4) Uani 1 1 d . .
H64 H -0.045570 0.726757 0.411826 0.134 Uiso 1 1 calc R U
C65 C -0.0015(8) 0.7628(5) 0.3469(5) 0.105(3) Uani 1 1 d . .
H65 H -0.049604 0.748668 0.316606 0.126 Uiso 1 1 calc R U
C66 C 0.0653(8) 0.7974(5) 0.3352(5) 0.093(3) Uani 1 1 d . .
H66 H 0.063449 0.807869 0.297040 0.111 Uiso 1 1 calc R U
C67 C 0.1327(8) 0.8157(5) 0.3788(6) 0.100(3) Uani 1 1 d . .
H67 H 0.175914 0.841298 0.370128 0.120 Uiso 1 1 calc R U
C68 C 0.2240(10) 0.8222(7) 0.4824(7) 0.178(8) Uani 1 1 d . .
H68A H 0.203453 0.854529 0.500951 0.266 Uiso 1 1 calc R U
H68B H 0.274593 0.833460 0.465784 0.266 Uiso 1 1 calc R U
H68C H 0.245491 0.792640 0.510829 0.266 Uiso 1 1 calc R U
C69 C 0.3731(8) 0.6881(5) 0.8028(4) 0.186(6) Uani 1 1 d G .
C70 C 0.3868(6) 0.6951(4) 0.8615(5) 0.107(4) Uani 1 1 d G .
H70 H 0.343132 0.715549 0.876013 0.128 Uiso 1 1 calc R U
C71 C 0.4642(8) 0.6722(4) 0.8989(4) 0.132(5) Uani 1 1 d G .
H71 H 0.473549 0.677042 0.938982 0.158 Uiso 1 1 calc R U
C72 C 0.5281(7) 0.6423(4) 0.8776(7) 0.213(12) Uani 1 1 d G .
H72 H 0.581020 0.626681 0.903201 0.256 Uiso 1 1 calc R U
C73 C 0.5144(9) 0.6353(4) 0.8190(7) 0.196(11) Uani 1 1 d G .
H73 H 0.558074 0.614826 0.804450 0.235 Uiso 1 1 calc R U
C74 C 0.4370(11) 0.6581(5) 0.7816(4) 0.186(6) Uani 1 1 d G .
H74 H 0.427658 0.653332 0.741481 0.223 Uiso 1 1 calc R U
C75 C 0.2867(12) 0.7069(8) 0.7640(8) 0.186(6) Uani 1 1 d . .
H75A H 0.291742 0.704087 0.724380 0.279 Uiso 1 1 calc R U
H75B H 0.274848 0.745852 0.772574 0.279 Uiso 1 1 calc R U
H75C H 0.235787 0.683207 0.768959 0.279 Uiso 1 1 calc R U
C76 C 0.2843(4) 0.6296(3) 0.3124(3) 0.115(4) Uani 1 1 d G .
C77 C 0.2239(5) 0.5962(3) 0.2729(3) 0.083(3) Uani 1 1 d G .
H77 H 0.246448 0.573757 0.246915 0.100 Uiso 1 1 calc R U
C78 C 0.1304(5) 0.5957(3) 0.2714(3) 0.103(3) Uani 1 1 d G .
H78 H 0.089048 0.572936 0.244336 0.123 Uiso 1 1 calc R U
C79 C 0.0973(5) 0.6286(4) 0.3094(4) 0.131(5) Uani 1 1 d G .
H79 H 0.033429 0.628308 0.308335 0.158 Uiso 1 1 calc R U
C80 C 0.1578(8) 0.6620(3) 0.3489(3) 0.130(5) Uani 1 1 d G .
H80 H 0.135209 0.684502 0.374912 0.156 Uiso 1 1 calc R U
C81 C 0.2513(7) 0.6625(3) 0.3505(3) 0.113(4) Uani 1 1 d G .
H81 H 0.292609 0.685324 0.377492 0.135 Uiso 1 1 calc R U
C82 C 0.3770(14) 0.6319(7) 0.3093(8) 0.177(8) Uani 1 1 d . .
H82A H 0.416654 0.614554 0.343486 0.266 Uiso 1 1 calc R U
H82B H 0.395312 0.671107 0.306994 0.266 Uiso 1 1 calc R U
H82C H 0.383543 0.611768 0.275183 0.266 Uiso 1 1 calc R U
C83 C 0.4759(11) 0.4678(7) 0.5460(7) 0.138(6) Uani 1 1 d . .
H83 H 0.454361 0.447395 0.573839 0.166 Uiso 1 1 calc R U
C84 C 0.4387(11) 0.5359(7) 0.4574(8) 0.161(7) Uani 1 1 d . .
H84 H 0.394603 0.557334 0.430603 0.193 Uiso 1 1 calc R U
C85 C 0.4131(9) 0.5058(6) 0.5039(7) 0.113(4) Uani 1 1 d . .
H85 H 0.351895 0.510590 0.507790 0.135 Uiso 1 1 calc R U
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'
Os Os -1.2165 7.6030 '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_
_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
N7 OS1 N4 97.32(18) .
N7 OS1 N1 96.80(19) .
N4 OS1 N1 96.57(18) .
N7 OS1 N8 78.02(18) .
N4 OS1 N8 90.22(18) .
N1 OS1 N8 171.98(17) .
N7 OS1 N5 173.63(18) .
N4 OS1 N5 77.41(18) .
N1 OS1 N5 87.44(19) .
N8 OS1 N5 98.25(19) .
N7 OS1 N2 87.23(18) .
N4 OS1 N2 173.56(18) .
N1 OS1 N2 78.31(18) .
N8 OS1 N2 95.19(19) .
N5 OS1 N2 98.31(19) .
C1 N1 C5 117.1(5) .
C1 N1 OS1 126.2(4) .
C5 N1 OS1 116.7(4) .
C10 N2 C6 117.9(5) .
C10 N2 OS1 126.6(4) .
C6 N2 OS1 115.4(4) .
C15 N3 C16 115.5(7) .
C19 N4 C23 118.1(5) .
C19 N4 OS1 125.1(4) .
C23 N4 OS1 116.7(4) .
C28 N5 C24 118.7(5) .
C28 N5 OS1 124.4(4) .
C24 N5 OS1 116.8(4) .
C34 N6 C33 114.2(6) .
C41 N7 C37 116.9(5) .
C41 N7 OS1 117.4(4) .
C37 N7 OS1 125.7(4) .
C46 N8 C42 117.2(5) .
C46 N8 OS1 126.3(4) .
C42 N8 OS1 116.6(4) .
C51 N9 C52 115.0(6) .
N1 C1 C2 122.7(5) .
N1 C1 H1 118.6 .
C2 C1 H1 118.6 .
C1 C2 C3 120.2(6) .
C1 C2 H2 119.9 .
C3 C2 H2 119.9 .
C4 C3 C2 116.5(6) .
C4 C3 C11 119.1(6) .
C2 C3 C11 124.4(6) .
C3 C4 C5 121.5(6) .
C3 C4 H4 119.2 .
C5 C4 H4 119.2 .
C4 C5 N1 121.9(5) .
C4 C5 C6 124.6(5) .
N1 C5 C6 113.6(5) .
N2 C6 C7 120.8(5) .
N2 C6 C5 115.7(5) .
C7 C6 C5 123.5(6) .
C8 C7 C6 120.5(6) .
C8 C7 H7 119.7 .
C6 C7 H7 119.7 .
C7 C8 C9 117.4(6) .
C7 C8 C18 120.2(7) .
C9 C8 C18 122.3(6) .
C10 C9 C8 119.1(6) .
C10 C9 H9 120.4 .
C8 C9 H9 120.4 .
N2 C10 C9 124.2(6) .
N2 C10 H10 117.9 .
C9 C10 H10 117.9 .
C12 C11 C3 126.6(7) .
C12 C11 H11 116.7 .
C3 C11 H11 116.7 .
C11 C12 C13 124.5(7) .
C11 C12 H12 117.8 .
C13 C12 H12 117.8 .
C17 C13 C14 117.3(7) .
C17 C13 C12 122.6(7) .
C14 C13 C12 120.1(7) .
C13 C14 C15 119.0(7) .
C13 C14 H14 120.5 .
C15 C14 H14 120.5 .
N3 C15 C14 125.5(7) .
N3 C15 H15 117.3 .
C14 C15 H15 117.3 .
N3 C16 C17 122.4(8) .
N3 C16 H16 118.8 .
C17 C16 H16 118.8 .
C13 C17 C16 120.3(7) .
C13 C17 H17 119.9 .
C16 C17 H17 119.8 .
C8 C18 H18A 109.5 .
C8 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C8 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
N4 C19 C20 123.1(6) .
N4 C19 H19 118.4 .
C20 C19 H19 118.4 .
C19 C20 C21 120.9(6) .
C19 C20 H20 119.6 .
C21 C20 H20 119.6 .
C20 C21 C22 116.7(5) .
C20 C21 C29 119.0(6) .
C22 C21 C29 124.3(6) .
C23 C22 C21 120.6(6) .
C23 C22 H22 119.7 .
C21 C22 H22 119.7 .
N4 C23 C22 120.3(5) .
N4 C23 C24 114.5(4) .
C22 C23 C24 125.2(5) .
N5 C24 C25 120.8(5) .
N5 C24 C23 114.2(5) .
C25 C24 C23 125.0(5) .
C24 C25 C26 120.7(5) .
C24 C25 H25 119.6 .
C26 C25 H25 119.6 .
C27 C26 C25 117.0(6) .
C27 C26 C36 121.7(6) .
C25 C26 C36 121.3(6) .
C28 C27 C26 120.7(6) .
C28 C27 H27 119.7 .
C26 C27 H27 119.7 .
N5 C28 C27 122.0(5) .
N5 C28 H28 119.0 .
C27 C28 H28 119.0 .
C30 C29 C21 125.8(7) .
C30 C29 H29 117.1 .
C21 C29 H29 117.1 .
C29 C30 C31 126.3(7) .
C29 C30 H30 116.9 .
C31 C30 H30 116.9 .
C35 C31 C32 118.3(6) .
C35 C31 C30 120.6(7) .
C32 C31 C30 121.0(6) .
C33 C32 C31 116.7(7) .
C33 C32 H32 121.6 .
C31 C32 H32 121.6 .
N6 C33 C32 124.8(8) .
N6 C33 H33 117.6 .
C32 C33 H33 117.6 .
N6 C34 C35 128.9(8) .
N6 C34 H34 115.6 .
C35 C34 H34 115.6 .
C31 C35 C34 116.8(7) .
C31 C35 H35 121.6 .
C34 C35 H35 121.6 .
C26 C36 H36A 109.5 .
C26 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C26 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
N7 C37 C38 123.9(5) .
N7 C37 H37 118.1 .
C38 C37 H37 118.1 .
C37 C38 C39 119.6(5) .
C37 C38 H38 120.2 .
C39 C38 H38 120.2 .
C38 C39 C40 116.9(5) .
C38 C39 C47 123.6(6) .
C40 C39 C47 119.4(5) .
C41 C40 C39 120.1(5) .
C41 C40 H40 120.0 .
C39 C40 H40 120.0 .
N7 C41 C40 122.6(5) .
N7 C41 C42 114.4(5) .
C40 C41 C42 123.0(5) .
N8 C42 C43 122.5(5) .
N8 C42 C41 113.5(5) .
C43 C42 C41 124.0(5) .
C42 C43 C44 120.7(6) .
C42 C43 H43 119.6 .
C44 C43 H43 119.6 .
C45 C44 C43 115.9(6) .
C45 C44 C54 121.7(6) .
C43 C44 C54 122.4(6) .
C46 C45 C44 121.6(6) .
C46 C45 H45 119.2 .
C44 C45 H45 119.2 .
N8 C46 C45 122.1(6) .
N8 C46 H46 119.0 .
C45 C46 H46 119.0 .
C48 C47 C39 125.0(6) .
C48 C47 H47 117.5 .
C39 C47 H47 117.5 .
C47 C48 C49 124.4(7) .
C47 C48 H48 117.8 .
C49 C48 H48 117.8 .
C53 C49 C50 116.5(6) .
C53 C49 C48 124.4(6) .
C50 C49 C48 119.0(7) .
C51 C50 C49 118.3(7) .
C51 C50 H50 120.9 .
C49 C50 H50 120.9 .
N9 C51 C50 126.1(7) .
N9 C51 H51 117.0 .
C50 C51 H51 117.0 .
N9 C52 C53 124.0(7) .
N9 C52 H52 118.0 .
C53 C52 H52 118.0 .
C52 C53 C49 120.1(6) .
C52 C53 H53 119.9 .
C49 C53 H53 119.9 .
C44 C54 H54A 109.5 .
C44 C54 H54B 109.5 .
H54A C54 H54B 109.2 .
C44 C54 H54C 109.7 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
F12 P2 F10 91.2(6) .
F12 P2 F7 94.7(6) .
F10 P2 F7 173.7(6) .
F12 P2 F11 94.0(6) .
F10 P2 F11 92.1(8) .
F7 P2 F11 89.7(4) .
F12 P2 F8 174.1(6) .
F10 P2 F8 84.7(6) .
F7 P2 F8 89.3(6) .
F11 P2 F8 90.4(6) .
F12 P2 F9 87.0(7) .
F10 P2 F9 94.9(8) .
F7 P2 F9 83.3(6) .
F11 P2 F9 172.9(6) .
F8 P2 F9 89.1(4) .
F6 P1 F4 93.9(7) .
F6 P1 F1 90.8(5) .
F4 P1 F1 174.8(6) .
F6 P1 F3 175.1(6) .
F4 P1 F3 90.4(6) .
F1 P1 F3 84.8(5) .
F6 P1 F2 86.1(4) .
F4 P1 F2 87.0(5) .
F1 P1 F2 91.0(3) .
F3 P1 F2 91.8(4) .
F6 P1 F5 94.7(5) .
F4 P1 F5 93.4(5) .
F1 P1 F5 88.4(4) .
F3 P1 F5 87.4(4) .
F2 P1 F5 179.1(4) .
C63 C62 C67 115.0(15) .
C63 C62 C68 122.9(17) .
C67 C62 C68 122.0(17) .
C62 C63 C64 122.7(15) .
C62 C63 H63 118.7 .
C64 C63 H63 118.7 .
C65 C64 C63 118.5(13) .
C65 C64 H64 120.7 .
C63 C64 H64 120.7 .
C66 C65 C64 119.7(12) .
C66 C65 H65 120.2 .
C64 C65 H65 120.2 .
C67 C66 C65 118.6(11) .
C67 C66 H66 120.7 .
C65 C66 H66 120.7 .
C66 C67 C62 125.3(13) .
C66 C67 H67 117.4 .
C62 C67 H67 117.4 .
C62 C68 H68A 109.5 .
C62 C68 H68B 109.5 .
H68A C68 H68B 109.5 .
C62 C68 H68C 109.5 .
H68A C68 H68C 109.5 .
H68B C68 H68C 109.5 .
C70 C69 C74 120.0 .
C70 C69 C75 119.8(12) .
C74 C69 C75 119.9(12) .
C69 C70 C71 120.0 .
C69 C70 H70 120.0 .
C71 C70 H70 120.0 .
C72 C71 C70 120.0 .
C72 C71 H71 120.0 .
C70 C71 H71 120.0 .
C73 C72 C71 120.0 .
C73 C72 H72 120.0 .
C71 C72 H72 120.0 .
C72 C73 C74 120.0 .
C72 C73 H73 120.0 .
C74 C73 H73 120.0 .
C73 C74 C69 120.0 .
C73 C74 H74 120.0 .
C69 C74 H74 120.0 .
C69 C75 H75A 109.5 .
C69 C75 H75B 109.5 .
H75A C75 H75B 109.5 .
C69 C75 H75C 109.5 .
H75A C75 H75C 109.5 .
H75B C75 H75C 109.5 .
C77 C76 C81 120.0 .
C77 C76 C82 117.7(9) .
C81 C76 C82 122.1(9) .
C76 C77 C78 120.0 .
C76 C77 H77 120.0 .
C78 C77 H77 120.0 .
C79 C78 C77 120.0 .
C79 C78 H78 120.0 .
C77 C78 H78 120.0 .
C80 C79 C78 120.0 .
C80 C79 H79 120.0 .
C78 C79 H79 120.0 .
C79 C80 C81 120.0 .
C79 C80 H80 120.0 .
C81 C80 H80 120.0 .
C80 C81 C76 120.0 .
C80 C81 H81 120.0 .
C76 C81 H81 120.0 .
C76 C82 H82A 109.5 .
C76 C82 H82B 109.5 .
H82A C82 H82B 109.5 .
C76 C82 H82C 109.5 .
H82A C82 H82C 109.5 .
H82B C82 H82C 109.5 .
C84 C83 C85 117.0(17) 3_666
C84 C83 H83 121.5 3_666
C85 C83 H83 121.5 .
C83 C84 C85 117.7(18) 3_666
C83 C84 H84 121.1 3_666
C85 C84 H84 121.1 .
C84 C85 C83 125.1(13) .
C84 C85 H85 117.4 .
C83 C85 H85 117.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
OS1 N7 2.042(5) .
OS1 N4 2.054(4) .
OS1 N1 2.054(5) .
OS1 N8 2.064(4) .
OS1 N5 2.071(5) .
OS1 N2 2.073(5) .
N1 C1 1.344(7) .
N1 C5 1.370(7) .
N2 C10 1.339(7) .
N2 C6 1.355(7) .
N3 C15 1.313(10) .
N3 C16 1.360(10) .
N4 C19 1.348(7) .
N4 C23 1.364(7) .
N5 C28 1.344(7) .
N5 C24 1.354(7) .
N6 C34 1.280(9) .
N6 C33 1.316(9) .
N7 C41 1.345(7) .
N7 C37 1.364(7) .
N8 C46 1.345(7) .
N8 C42 1.361(7) .
N9 C51 1.335(10) .
N9 C52 1.341(9) .
C1 C2 1.367(8) .
C1 H1 0.9500 .
C2 C3 1.409(9) .
C2 H2 0.9500 .
C3 C4 1.363(9) .
C3 C11 1.455(9) .
C4 C5 1.367(9) .
C4 H4 0.9500 .
C5 C6 1.470(8) .
C6 C7 1.416(8) .
C7 C8 1.377(9) .
C7 H7 0.9500 .
C8 C9 1.405(10) .
C8 C18 1.500(9) .
C9 C10 1.370(8) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.309(10) .
C11 H11 0.9500 .
C12 C13 1.479(9) .
C12 H12 0.9500 .
C13 C17 1.365(10) .
C13 C14 1.378(10) .
C14 C15 1.390(10) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.407(11) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.360(8) .
C19 H19 0.9500 .
C20 C21 1.370(9) .
C20 H20 0.9500 .
C21 C22 1.406(9) .
C21 C29 1.462(8) .
C22 C23 1.396(7) .
C22 H22 0.9500 .
C23 C24 1.458(8) .
C24 C25 1.386(8) .
C25 C26 1.390(9) .
C25 H25 0.9500 .
C26 C27 1.376(9) .
C26 C36 1.528(9) .
C27 C28 1.376(8) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.287(9) .
C29 H29 0.9500 .
C30 C31 1.500(9) .
C30 H30 0.9500 .
C31 C35 1.355(10) .
C31 C32 1.413(10) .
C32 C33 1.405(10) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.376(9) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.375(8) .
C37 H37 0.9500 .
C38 C39 1.392(8) .
C38 H38 0.9500 .
C39 C40 1.412(8) .
C39 C47 1.456(9) .
C40 C41 1.391(8) .
C40 H40 0.9500 .
C41 C42 1.486(7) .
C42 C43 1.367(8) .
C43 C44 1.392(8) .
C43 H43 0.9500 .
C44 C45 1.382(9) .
C44 C54 1.479(10) .
C45 C46 1.372(9) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.317(9) .
C47 H47 0.9500 .
C48 C49 1.477(9) .
C48 H48 0.9500 .
C49 C53 1.392(9) .
C49 C50 1.406(9) .
C50 C51 1.363(10) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C53 1.371(10) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 H54A 0.9819 .
C54 H54B 0.9816 .
C54 H54C 0.9779 .
F7 P2 1.532(7) .
F8 P2 1.602(8) .
F9 P2 1.634(10) .
F10 P2 1.496(10) .
F11 P2 1.536(8) .
F12 P2 1.494(9) .
F1 P1 1.551(5) .
F2 P1 1.563(6) .
F3 P1 1.551(7) .
F4 P1 1.547(7) .
F5 P1 1.573(6) .
F6 P1 1.537(7) .
C62 C63 1.348(18) .
C62 C67 1.395(17) .
C62 C68 1.507(19) .
C63 C64 1.413(18) .
C63 H63 0.9500 .
C64 C65 1.381(14) .
C64 H64 0.9500 .
C65 C66 1.379(14) .
C65 H65 0.9500 .
C66 C67 1.334(15) .
C66 H66 0.9500 .
C67 H67 0.9500 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C70 1.3900 .
C69 C74 1.3900 .
C69 C75 1.46(2) .
C70 C71 1.3900 .
C70 H70 0.9500 .
C71 C72 1.3900 .
C71 H71 0.9500 .
C72 C73 1.3900 .
C72 H72 0.9500 .
C73 C74 1.3900 .
C73 H73 0.9500 .
C74 H74 0.9500 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 C77 1.3900 .
C76 C81 1.3900 .
C76 C82 1.41(2) .
C77 C78 1.3900 .
C77 H77 0.9500 .
C78 C79 1.3900 .
C78 H78 0.9500 .
C79 C80 1.3900 .
C79 H79 0.9500 .
C80 C81 1.3900 .
C80 H80 0.9500 .
C81 H81 0.9500 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 C84 1.304(17) 3_666
C83 C85 1.50(2) .
C83 H83 0.9500 .
C84 C83 1.304(17) 3_666
C84 C85 1.46(2) .
C84 H84 0.9500 .
C85 H85 0.9500 .
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
C1 H1 N4 0.95 2.68 3.227(7) 117.2 .
C4 H4 F8_$1 0.95 2.46 3.377(9) 161.3 4_576
C4 H4 F9_$1 0.95 2.52 3.241(11) 132.4 4_576
C10 H10 N8 0.95 2.66 3.214(7) 117.5 .
C14 H14 F9_$2 0.95 2.49 3.083(11) 120.9 2_746
C19 H19 N7 0.95 2.67 3.224(7) 117.9 .
C22 H22 F1_$3 0.95 2.62 3.528(9) 159.2 1_655
C25 H25 F3_$3 0.95 2.48 3.326(9) 148.9 1_655
C28 H28 N9_$4 0.95 2.42 3.212(8) 140.7 2_656
C35 H35 F2_$3 0.95 2.63 3.561(10) 167.1 1_655
C37 H37 N1 0.95 2.69 3.229(8) 116.8 .
C37 H37 N3_$5 0.95 2.46 3.254(8) 141.1 3_767
C40 H40 F2 0.95 2.35 3.264(8) 160.2 .
C43 H43 F4 0.95 2.50 3.159(9) 126.9 .
C45 H45 F7 0.95 2.47 3.281(10) 143.0 .
C46 H46 F11 0.95 2.42 3.260(9) 147.4 .
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
C5 N1 C1 C2 0.7(9) .
OS1 N1 C1 C2 -179.2(5) .
N1 C1 C2 C3 0.3(10) .
C1 C2 C3 C4 0.0(10) .
C1 C2 C3 C11 -179.6(7) .
C2 C3 C4 C5 -1.1(10) .
C11 C3 C4 C5 178.5(6) .
C3 C4 C5 N1 2.2(10) .
C3 C4 C5 C6 -176.2(6) .
C1 N1 C5 C4 -1.9(9) .
OS1 N1 C5 C4 178.0(5) .
C1 N1 C5 C6 176.6(5) .
OS1 N1 C5 C6 -3.5(6) .
C10 N2 C6 C7 0.0(8) .
OS1 N2 C6 C7 -176.4(5) .
C10 N2 C6 C5 -178.9(5) .
OS1 N2 C6 C5 4.7(6) .
C4 C5 C6 N2 177.6(6) .
N1 C5 C6 N2 -0.8(7) .
C4 C5 C6 C7 -1.3(10) .
N1 C5 C6 C7 -179.7(6) .
N2 C6 C7 C8 -1.5(9) .
C5 C6 C7 C8 177.3(6) .
C6 C7 C8 C9 2.2(10) .
C6 C7 C8 C18 178.3(6) .
C7 C8 C9 C10 -1.4(10) .
C18 C8 C9 C10 -177.5(6) .
C6 N2 C10 C9 0.8(9) .
OS1 N2 C10 C9 176.7(5) .
C8 C9 C10 N2 -0.1(10) .
C4 C3 C11 C12 179.1(7) .
C2 C3 C11 C12 -1.3(12) .
C3 C11 C12 C13 -179.6(7) .
C11 C12 C13 C17 1.6(12) .
C11 C12 C13 C14 178.7(7) .
C17 C13 C14 C15 -1.0(11) .
C12 C13 C14 C15 -178.3(7) .
C16 N3 C15 C14 2.2(13) .
C13 C14 C15 N3 -0.2(13) .
C15 N3 C16 C17 -3.0(13) .
C14 C13 C17 C16 0.2(12) .
C12 C13 C17 C16 177.4(7) .
N3 C16 C17 C13 1.9(14) .
C23 N4 C19 C20 0.6(8) .
OS1 N4 C19 C20 -175.2(4) .
N4 C19 C20 C21 3.4(9) .
C19 C20 C21 C22 -4.4(9) .
C19 C20 C21 C29 175.8(6) .
C20 C21 C22 C23 1.7(9) .
C29 C21 C22 C23 -178.6(6) .
C19 N4 C23 C22 -3.4(8) .
OS1 N4 C23 C22 172.8(4) .
C19 N4 C23 C24 177.2(5) .
OS1 N4 C23 C24 -6.6(6) .
C21 C22 C23 N4 2.2(9) .
C21 C22 C23 C24 -178.4(6) .
C28 N5 C24 C25 -0.2(9) .
OS1 N5 C24 C25 -178.1(5) .
C28 N5 C24 C23 180.0(5) .
OS1 N5 C24 C23 2.1(7) .
N4 C23 C24 N5 2.9(7) .
C22 C23 C24 N5 -176.5(6) .
N4 C23 C24 C25 -176.9(6) .
C22 C23 C24 C25 3.8(10) .
N5 C24 C25 C26 -1.2(10) .
C23 C24 C25 C26 178.6(6) .
C24 C25 C26 C27 1.8(11) .
C24 C25 C26 C36 -176.4(8) .
C25 C26 C27 C28 -1.1(11) .
C36 C26 C27 C28 177.1(8) .
C24 N5 C28 C27 1.0(9) .
OS1 N5 C28 C27 178.7(5) .
C26 C27 C28 N5 -0.3(11) .
C20 C21 C29 C30 -174.1(7) .
C22 C21 C29 C30 6.2(11) .
C21 C29 C30 C31 178.9(6) .
C29 C30 C31 C35 173.6(7) .
C29 C30 C31 C32 -1.9(11) .
C35 C31 C32 C33 2.1(10) .
C30 C31 C32 C33 177.6(6) .
C34 N6 C33 C32 -5.5(10) .
C31 C32 C33 N6 1.8(11) .
C33 N6 C34 C35 6.2(11) .
C32 C31 C35 C34 -1.7(10) .
C30 C31 C35 C34 -177.3(6) .
N6 C34 C35 C31 -2.7(11) .
C41 N7 C37 C38 -1.9(9) .
OS1 N7 C37 C38 178.1(5) .
N7 C37 C38 C39 1.2(10) .
C37 C38 C39 C40 -0.8(9) .
C37 C38 C39 C47 177.1(6) .
C38 C39 C40 C41 1.2(9) .
C47 C39 C40 C41 -176.7(6) .
C37 N7 C41 C40 2.3(8) .
OS1 N7 C41 C40 -177.6(4) .
C37 N7 C41 C42 -176.7(5) .
OS1 N7 C41 C42 3.4(6) .
C39 C40 C41 N7 -2.1(9) .
C39 C40 C41 C42 176.8(5) .
C46 N8 C42 C43 -1.9(8) .
OS1 N8 C42 C43 178.5(4) .
C46 N8 C42 C41 178.6(5) .
OS1 N8 C42 C41 -1.0(6) .
N7 C41 C42 N8 -1.5(7) .
C40 C41 C42 N8 179.5(5) .
N7 C41 C42 C43 179.0(5) .
C40 C41 C42 C43 0.0(9) .
N8 C42 C43 C44 0.1(9) .
C41 C42 C43 C44 179.6(6) .
C42 C43 C44 C45 1.0(10) .
C42 C43 C44 C54 -177.0(7) .
C43 C44 C45 C46 -0.3(10) .
C54 C44 C45 C46 177.6(7) .
C42 N8 C46 C45 2.5(9) .
OS1 N8 C46 C45 -177.9(5) .
C44 C45 C46 N8 -1.5(10) .
C38 C39 C47 C48 2.6(11) .
C40 C39 C47 C48 -179.6(7) .
C39 C47 C48 C49 -179.1(6) .
C47 C48 C49 C53 21.5(11) .
C47 C48 C49 C50 -162.7(7) .
C53 C49 C50 C51 -1.6(10) .
C48 C49 C50 C51 -177.7(7) .
C52 N9 C51 C50 -2.3(12) .
C49 C50 C51 N9 2.1(12) .
C51 N9 C52 C53 2.3(12) .
N9 C52 C53 C49 -2.1(12) .
C50 C49 C53 C52 1.7(10) .
C48 C49 C53 C52 177.5(7) .
C67 C62 C63 C64 2.9(19) .
C68 C62 C63 C64 178.6(12) .
C62 C63 C64 C65 1.4(19) .
C63 C64 C65 C66 -3.4(17) .
C64 C65 C66 C67 1.1(17) .
C65 C66 C67 C62 3.7(17) .
C63 C62 C67 C66 -5.6(18) .
C68 C62 C67 C66 178.6(11) .
C74 C69 C70 C71 0.0 .
C75 C69 C70 C71 173.3(12) .
C69 C70 C71 C72 0.0 .
C70 C71 C72 C73 0.0 .
C71 C72 C73 C74 0.0 .
C72 C73 C74 C69 0.0 .
C70 C69 C74 C73 0.0 .
C75 C69 C74 C73 -173.3(12) .
C81 C76 C77 C78 0.0 .
C82 C76 C77 C78 -175.2(10) .
C76 C77 C78 C79 0.0 .
C77 C78 C79 C80 0.0 .
C78 C79 C80 C81 0.0 .
C79 C80 C81 C76 0.0 .
C77 C76 C81 C80 0.0 .
C82 C76 C81 C80 174.9(11) .
C83 C84 C85 C83 -4(2) 3_666
C84 C83 C85 C84 4(2) 3_666
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.000 0.500 791 131 ' '
2 0.500 0.500 1.000 791 131 ' '
