#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:59:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178415 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/36/4023657.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_4023657
loop_
_publ_author_name
'Jian-Min Zhao'
'Qian-Shou Zong'
'Tao Han'
'Jun-Feng Xiang'
'Chuan-Feng Chen'
_publ_section_title
;
 Guest-Dependent Complexation of Triptycene-Based Macrotricyclic
 Host with Paraquat Derivatives and Secondary Ammonium Salts:
 A Chemically Controlled Complexation Process
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6800
_journal_page_last               6806
_journal_paper_doi               10.1021/jo801170t
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C114 H115 F12 N5 O16 P2'
_chemical_formula_sum            'C114 H115 F12 N5 O16 P2'
_chemical_formula_weight         2101.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.146(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.274(3)
_cell_length_b                   20.198(3)
_cell_length_c                   29.295(5)
_cell_measurement_reflns_used    20057
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.2
_cell_volume                     11464(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            84645
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.9672
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'numabs (Rigaku, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1382
_refine_ls_number_reflns         20168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.1033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1722P)²+10.3712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2831
_refine_ls_wR_factor_ref         0.3094
_reflns_number_gt                14393
_reflns_number_total             20168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801170t_si_005.cif
_cod_data_source_block           shelxl
_cod_database_code               4023657
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.09369(15) 0.97826(14) 0.59748(11) 0.0672(7) Uani 0.50 1 d P . .
F1 F 0.0150(3) 0.9962(3) 0.5756(2) 0.0738(15) Uani 0.50 1 d P . .
F2 F 0.0911(3) 1.0022(3) 0.6478(2) 0.0841(18) Uani 0.50 1 d P . .
F3 F 0.0731(5) 0.9062(3) 0.6076(3) 0.111(3) Uani 0.50 1 d P . .
F4 F 0.0959(4) 0.9571(4) 0.5450(3) 0.102(2) Uani 0.50 1 d P . .
F5 F 0.1151(3) 1.0501(4) 0.5874(3) 0.090(2) Uani 0.50 1 d P . .
F6 F 0.1753(4) 0.9627(4) 0.6207(3) 0.111(3) Uani 0.50 1 d P . .
P2 P 0.70403(8) 0.53594(7) 0.56284(5) 0.0697(4) Uani 1 1 d . . .
F7 F 0.6242(2) 0.5499(3) 0.5489(2) 0.1434(18) Uani 1 1 d . . .
F8 F 0.7001(3) 0.5196(2) 0.61595(13) 0.1222(15) Uani 1 1 d . . .
F9 F 0.68806(18) 0.46000(16) 0.55173(13) 0.0902(10) Uani 1 1 d . . .
F10 F 0.7030(4) 0.5512(3) 0.51200(15) 0.173(3) Uani 1 1 d . . .
F11 F 0.7184(3) 0.61078(19) 0.57746(16) 0.1312(17) Uani 1 1 d . . .
F12 F 0.7826(2) 0.5214(2) 0.5837(2) 0.1292(17) Uani 1 1 d . . .
P3 P 1.0000 0.5000 1.0000 0.0415(3) Uani 1 2 d S . .
F13 F 0.92959(14) 0.53759(13) 0.97540(9) 0.0625(7) Uani 1 1 d . . .
F14 F 0.99996(13) 0.47108(12) 0.94854(8) 0.0527(6) Uani 1 1 d . . .
F15 F 1.04193(14) 0.56298(12) 0.99139(9) 0.0585(7) Uani 1 1 d . . .
O1 O 0.86802(13) 0.19225(12) 0.81734(9) 0.0399(6) Uani 1 1 d . . .
O2 O 0.99169(15) 0.11606(15) 0.84891(11) 0.0549(7) Uani 1 1 d . . .
O3 O 1.0675(2) 0.14125(15) 0.78233(16) 0.0808(12) Uani 1 1 d . . .
O4 O 1.1204(2) 0.21778(18) 0.71935(14) 0.0722(10) Uani 1 1 d . . .
O5 O 1.0461(2) 0.2479(2) 0.63107(17) 0.1064(17) Uani 1 1 d . . .
O6 O 0.93351(15) 0.16287(14) 0.59387(11) 0.0532(7) Uani 1 1 d . . .
O7 O 0.84074(15) 0.15661(14) 0.65108(10) 0.0493(7) Uani 1 1 d . . .
O8 O 0.79984(13) 0.20434(12) 0.73035(9) 0.0416(6) Uani 1 1 d . . .
O9 O 0.91343(14) 0.62392(13) 0.83207(9) 0.0451(6) Uani 1 1 d . . .
O10 O 1.05072(18) 0.67973(17) 0.87316(15) 0.0793(11) Uani 1 1 d . . .
O11 O 1.1857(4) 0.6794(2) 0.8682(3) 0.148(3) Uani 1 1 d . . .
O12 O 1.2099(2) 0.62890(19) 0.78149(14) 0.0759(10) Uani 1 1 d . . .
O13 O 1.1250(3) 0.6526(3) 0.6968(2) 0.131(2) Uani 1 1 d . . .
O14 O 1.0098(3) 0.7240(3) 0.6500(3) 0.179(4) Uani 1 1 d . . .
O15 O 0.8823(2) 0.7005(2) 0.66915(19) 0.1041(17) Uani 1 1 d . . .
O16 O 0.83962(14) 0.63181(14) 0.74394(10) 0.0472(7) Uani 1 1 d . . .
C1 C 0.7853(2) 0.41692(18) 0.85395(13) 0.0392(8) Uani 1 1 d . . .
C2 C 0.79042(18) 0.35617(18) 0.82332(13) 0.0361(8) Uani 1 1 d . . .
C3 C 0.83065(18) 0.30010(18) 0.83938(13) 0.0360(8) Uani 1 1 d . . .
H3 H 0.8570 0.2961 0.8720 0.043 Uiso 1 1 calc R . .
C4 C 0.83148(18) 0.24995(18) 0.80668(13) 0.0365(8) Uani 1 1 d . . .
C5 C 0.79254(19) 0.25580(18) 0.75872(13) 0.0376(8) Uani 1 1 d . . .
C6 C 0.75104(19) 0.31162(19) 0.74368(14) 0.0415(9) Uani 1 1 d . . .
H6 H 0.7232 0.3153 0.7114 0.050 Uiso 1 1 calc R . .
C7 C 0.75079(19) 0.36145(18) 0.77601(14) 0.0393(8) Uani 1 1 d . . .
C8 C 0.7093(2) 0.42611(19) 0.76369(14) 0.0430(9) Uani 1 1 d . . .
C9 C 0.7639(2) 0.48061(18) 0.77934(14) 0.0405(9) Uani 1 1 d . . .
C10 C 0.7750(2) 0.53093(19) 0.75019(14) 0.0432(9) Uani 1 1 d . . .
H10 H 0.7480 0.5331 0.7177 0.052 Uiso 1 1 calc R . .
C11 C 0.8261(2) 0.57857(19) 0.76889(13) 0.0414(9) Uani 1 1 d . . .
C12 C 0.86607(19) 0.57385(19) 0.81700(14) 0.0416(9) Uani 1 1 d . . .
C13 C 0.85493(19) 0.52295(18) 0.84544(13) 0.0374(8) Uani 1 1 d . . .
H13 H 0.8822 0.5199 0.8779 0.045 Uiso 1 1 calc R . .
C14 C 0.80382(19) 0.47630(18) 0.82658(13) 0.0379(8) Uani 1 1 d . . .
C15 C 0.7074(2) 0.42476(18) 0.84724(16) 0.0449(9) Uani 1 1 d . . .
C16 C 0.6768(2) 0.4264(2) 0.88380(17) 0.0496(10) Uani 1 1 d . . .
H16 H 0.7041 0.4228 0.9162 0.059 Uiso 1 1 calc R . .
C17 C 0.6044(3) 0.4333(2) 0.87203(19) 0.0597(12) Uani 1 1 d . . .
H17 H 0.5826 0.4347 0.8966 0.072 Uiso 1 1 calc R . .
C18 C 0.5662(2) 0.4380(2) 0.8259(2) 0.0655(14) Uani 1 1 d . . .
H18 H 0.5176 0.4428 0.8185 0.079 Uiso 1 1 calc R . .
C19 C 0.5959(2) 0.4359(2) 0.78881(18) 0.0553(11) Uani 1 1 d . . .
H19 H 0.5678 0.4386 0.7566 0.066 Uiso 1 1 calc R . .
C20 C 0.6675(2) 0.42962(18) 0.79959(15) 0.0433(9) Uani 1 1 d . . .
C21 C 0.8283(2) 0.4119(2) 0.90548(14) 0.0454(9) Uani 1 1 d . . .
H21A H 0.8772 0.4086 0.9072 0.068 Uiso 1 1 calc R . .
H21B H 0.8146 0.3725 0.9200 0.068 Uiso 1 1 calc R . .
H21C H 0.8211 0.4514 0.9228 0.068 Uiso 1 1 calc R . .
C22 C 0.6655(2) 0.4309(2) 0.71214(15) 0.0495(10) Uani 1 1 d . . .
H22A H 0.6319 0.3946 0.7049 0.074 Uiso 1 1 calc R . .
H22B H 0.6952 0.4277 0.6912 0.074 Uiso 1 1 calc R . .
H22C H 0.6411 0.4734 0.7069 0.074 Uiso 1 1 calc R . .
C23 C 0.90019(19) 0.17649(18) 0.86661(13) 0.0386(8) Uani 1 1 d . . .
H23A H 0.8651 0.1737 0.8840 0.046 Uiso 1 1 calc R . .
H23B H 0.9342 0.2110 0.8818 0.046 Uiso 1 1 calc R . .
C24 C 0.9352(2) 0.11122(19) 0.86777(14) 0.0433(9) Uani 1 1 d . . .
H24A H 0.9518 0.0952 0.9012 0.052 Uiso 1 1 calc R . .
H24B H 0.9017 0.0786 0.8490 0.052 Uiso 1 1 calc R . .
C25 C 0.9778(4) 0.0878(3) 0.8023(3) 0.091(2) Uani 1 1 d . . .
H25A H 0.9458 0.1169 0.7788 0.110 Uiso 1 1 calc R . .
H25B H 0.9550 0.0443 0.8017 0.110 Uiso 1 1 calc R . .
C26 C 1.0401(4) 0.0793(2) 0.7892(3) 0.096(2) Uani 1 1 d . . .
H26A H 1.0744 0.0548 0.8147 0.115 Uiso 1 1 calc R . .
H26B H 1.0302 0.0531 0.7594 0.115 Uiso 1 1 calc R . .
C27 C 1.1331(3) 0.1322(2) 0.7755(2) 0.0786(17) Uani 1 1 d . . .
H27A H 1.1292 0.1015 0.7485 0.094 Uiso 1 1 calc R . .
H27B H 1.1653 0.1126 0.8045 0.094 Uiso 1 1 calc R . .
C28 C 1.1606(3) 0.1985(2) 0.7650(2) 0.0694(14) Uani 1 1 d . . .
H28A H 1.1572 0.2317 0.7891 0.083 Uiso 1 1 calc R . .
H28B H 1.2097 0.1944 0.7660 0.083 Uiso 1 1 calc R . .
C29 C 1.0448(4) 0.2062(6) 0.6029(4) 0.193(7) Uani 1 1 d . . .
H29A H 1.0818 0.1752 0.6196 0.232 Uiso 1 1 calc R . .
H29B H 1.0618 0.2283 0.5784 0.232 Uiso 1 1 calc R . .
C30 C 0.9915(2) 0.1651(2) 0.57664(18) 0.0588(11) Uani 1 1 d . . .
H30A H 1.0098 0.1196 0.5768 0.071 Uiso 1 1 calc R . .
H30B H 0.9764 0.1805 0.5431 0.071 Uiso 1 1 calc R . .
C31 C 0.9366(3) 0.1137(3) 0.6284(2) 0.0670(13) Uani 1 1 d . . .
H31A H 0.9675 0.1282 0.6597 0.080 Uiso 1 1 calc R . .
H31B H 0.9554 0.0723 0.6192 0.080 Uiso 1 1 calc R . .
C32 C 0.8659(3) 0.1014(2) 0.6324(2) 0.0636(13) Uani 1 1 d . . .
H32A H 0.8342 0.0909 0.6004 0.076 Uiso 1 1 calc R . .
H32B H 0.8671 0.0627 0.6534 0.076 Uiso 1 1 calc R . .
C33 C 0.7764(2) 0.14372(19) 0.65896(15) 0.0449(9) Uani 1 1 d . . .
H33A H 0.7801 0.1045 0.6798 0.054 Uiso 1 1 calc R . .
H33B H 0.7410 0.1345 0.6282 0.054 Uiso 1 1 calc R . .
C34 C 0.7558(2) 0.20345(19) 0.68233(13) 0.0409(8) Uani 1 1 d . . .
H34A H 0.7619 0.2444 0.6654 0.049 Uiso 1 1 calc R . .
H34B H 0.7069 0.2002 0.6818 0.049 Uiso 1 1 calc R . .
C35 C 1.2751(3) 0.4129(2) 0.71926(17) 0.0601(12) Uani 1 1 d . . .
C36 C 1.2159(3) 0.3648(2) 0.69804(18) 0.0618(12) Uani 1 1 d . . .
C37 C 1.1993(3) 0.3101(2) 0.72203(18) 0.0609(12) Uani 1 1 d . . .
H37 H 1.2267 0.2993 0.7535 0.073 Uiso 1 1 calc R . .
C38 C 1.1419(3) 0.2716(2) 0.6990(2) 0.0654(13) Uani 1 1 d . . .
C39 C 1.1026(3) 0.2862(3) 0.6531(2) 0.0737(16) Uani 1 1 d . . .
C40 C 1.1191(3) 0.3407(3) 0.62957(19) 0.0735(15) Uani 1 1 d . . .
H40 H 1.0924 0.3506 0.5978 0.088 Uiso 1 1 calc R . .
C41 C 1.1750(3) 0.3807(3) 0.65276(18) 0.0668(14) Uani 1 1 d . . .
C42 C 1.1976(3) 0.4440(3) 0.63238(18) 0.0691(14) Uani 1 1 d . . .
C43 C 1.1981(3) 0.4965(3) 0.67028(17) 0.0629(13) Uani 1 1 d . . .
C44 C 1.1611(3) 0.5536(3) 0.6628(2) 0.0725(15) Uani 1 1 d . . .
H44 H 1.1324 0.5643 0.6317 0.087 Uiso 1 1 calc R . .
C45 C 1.1649(3) 0.5968(3) 0.7009(2) 0.0757(15) Uani 1 1 d . . .
C46 C 1.2079(3) 0.5825(3) 0.74722(19) 0.0658(13) Uani 1 1 d . . .
C47 C 1.2450(2) 0.5235(2) 0.75423(18) 0.0588(11) Uani 1 1 d . . .
H47 H 1.2740 0.5123 0.7851 0.071 Uiso 1 1 calc R . .
C48 C 1.2395(2) 0.4810(2) 0.71614(17) 0.0578(12) Uani 1 1 d . . .
C49 C 1.3149(3) 0.4164(2) 0.68168(17) 0.0604(12) Uani 1 1 d . . .
C50 C 1.3847(3) 0.4050(2) 0.6904(2) 0.0648(13) Uani 1 1 d . . .
H50 H 1.4130 0.3941 0.7216 0.078 Uiso 1 1 calc R . .
C51 C 1.4129(3) 0.4098(2) 0.6520(2) 0.0765(16) Uani 1 1 d . . .
H51 H 1.4609 0.4023 0.6575 0.092 Uiso 1 1 calc R . .
C52 C 1.3726(4) 0.4251(3) 0.6071(2) 0.0783(17) Uani 1 1 d . . .
H52 H 1.3926 0.4278 0.5816 0.094 Uiso 1 1 calc R . .
C53 C 1.3028(3) 0.4366(3) 0.5985(2) 0.0747(16) Uani 1 1 d . . .
H53 H 1.2747 0.4473 0.5673 0.090 Uiso 1 1 calc R . .
C54 C 1.2740(3) 0.4322(3) 0.63668(19) 0.0685(14) Uani 1 1 d . . .
C55 C 1.3205(3) 0.3951(3) 0.76871(18) 0.0657(13) Uani 1 1 d . . .
H55A H 1.3579 0.4275 0.7790 0.099 Uiso 1 1 calc R . .
H55B H 1.3401 0.3508 0.7680 0.099 Uiso 1 1 calc R . .
H55C H 1.2928 0.3953 0.7911 0.099 Uiso 1 1 calc R . .
C56 C 1.1516(3) 0.4603(3) 0.58264(19) 0.0853(18) Uani 1 1 d . . .
H56A H 1.1690 0.5001 0.5708 0.128 Uiso 1 1 calc R . .
H56B H 1.1044 0.4684 0.5838 0.128 Uiso 1 1 calc R . .
H56C H 1.1515 0.4231 0.5612 0.128 Uiso 1 1 calc R . .
C57 C 0.9500(3) 0.6259(3) 0.88133(16) 0.0693(15) Uani 1 1 d . . .
H57A H 0.9800 0.5865 0.8903 0.083 Uiso 1 1 calc R . .
H57B H 0.9174 0.6264 0.9007 0.083 Uiso 1 1 calc R . .
C58 C 0.9933(4) 0.6883(3) 0.8901(2) 0.0832(18) Uani 1 1 d . . .
H58A H 0.9652 0.7261 0.8735 0.100 Uiso 1 1 calc R . .
H58B H 1.0090 0.6982 0.9247 0.100 Uiso 1 1 calc R . .
C59 C 1.0893(4) 0.7380(3) 0.8746(3) 0.093(2) Uani 1 1 d . . .
H59A H 1.1020 0.7564 0.9074 0.111 Uiso 1 1 calc R . .
H59B H 1.0604 0.7712 0.8528 0.111 Uiso 1 1 calc R . .
C60 C 1.1512(3) 0.7269(4) 0.8612(5) 0.170(5) Uani 1 1 d . . .
H60A H 1.1379 0.7341 0.8262 0.204 Uiso 1 1 calc R . .
H60B H 1.1826 0.7638 0.8756 0.204 Uiso 1 1 calc R . .
C61 C 1.2510(4) 0.6746(3) 0.8608(3) 0.094(2) Uani 1 1 d . . .
H61A H 1.2868 0.6693 0.8919 0.113 Uiso 1 1 calc R . .
H61B H 1.2609 0.7157 0.8457 0.113 Uiso 1 1 calc R . .
C62 C 1.2530(3) 0.6160(3) 0.8291(2) 0.0757(15) Uani 1 1 d . . .
H62A H 1.3011 0.6081 0.8287 0.091 Uiso 1 1 calc R . .
H62B H 1.2367 0.5758 0.8418 0.091 Uiso 1 1 calc R . .
C63 C 1.1221(4) 0.6973(5) 0.6668(4) 0.153(4) Uani 1 1 d . . .
H63A H 1.1143 0.6761 0.6352 0.183 Uiso 1 1 calc R . .
H63B H 1.1678 0.7190 0.6749 0.183 Uiso 1 1 calc R . .
C64 C 1.0705(4) 0.7483(3) 0.6620(2) 0.094(2) Uani 1 1 d . . .
H64A H 1.0789 0.7720 0.6928 0.112 Uiso 1 1 calc R . .
H64B H 1.0744 0.7807 0.6377 0.112 Uiso 1 1 calc R . .
C65 C 0.9592(8) 0.7626(8) 0.6401(10) 0.47(2) Uani 1 1 d . . .
H65A H 0.9449 0.7656 0.6048 0.562 Uiso 1 1 calc R . .
H65B H 0.9794 0.8063 0.6518 0.562 Uiso 1 1 calc R . .
C66 C 0.8997(3) 0.7611(3) 0.6512(3) 0.091(2) Uani 1 1 d . . .
H66A H 0.8619 0.7728 0.6222 0.109 Uiso 1 1 calc R . .
H66B H 0.9014 0.7960 0.6752 0.109 Uiso 1 1 calc R . .
C67 C 0.8167(2) 0.7008(2) 0.67482(15) 0.0490(10) Uani 1 1 d . . .
H67A H 0.7821 0.7091 0.6435 0.059 Uiso 1 1 calc R . .
H67B H 0.8133 0.7372 0.6967 0.059 Uiso 1 1 calc R . .
C68 C 0.8008(2) 0.6362(2) 0.69461(14) 0.0456(9) Uani 1 1 d . . .
H68A H 0.7508 0.6334 0.6912 0.055 Uiso 1 1 calc R . .
H68B H 0.8131 0.5989 0.6767 0.055 Uiso 1 1 calc R . .
N1 N 1.02349(16) 0.33227(15) 0.85572(11) 0.0398(7) Uani 1 1 d . . .
N2 N 0.83409(18) 0.34122(16) 0.61316(12) 0.0453(8) Uani 1 1 d . . .
C69 C 0.9872(2) 0.38709(18) 0.83828(14) 0.0398(8) Uani 1 1 d . . .
H69 H 0.9895 0.4243 0.8585 0.048 Uiso 1 1 calc R . .
C70 C 0.9468(2) 0.38991(19) 0.79132(13) 0.0402(8) Uani 1 1 d . . .
H70 H 0.9206 0.4286 0.7796 0.048 Uiso 1 1 calc R . .
C71 C 0.94426(19) 0.33608(17) 0.76096(13) 0.0355(8) Uani 1 1 d . . .
C72 C 0.9805(2) 0.27927(18) 0.78074(14) 0.0403(8) Uani 1 1 d . . .
H72 H 0.9782 0.2410 0.7615 0.048 Uiso 1 1 calc R . .
C73 C 1.0197(2) 0.27824(18) 0.82801(14) 0.0414(9) Uani 1 1 d . . .
H73 H 1.0443 0.2393 0.8411 0.050 Uiso 1 1 calc R . .
C74 C 0.8192(3) 0.3858(2) 0.64275(16) 0.0544(11) Uani 1 1 d . . .
H74 H 0.7842 0.4179 0.6304 0.065 Uiso 1 1 calc R . .
C75 C 0.8539(2) 0.3855(2) 0.69057(15) 0.0507(10) Uani 1 1 d . . .
H75 H 0.8428 0.4170 0.7112 0.061 Uiso 1 1 calc R . .
C76 C 0.90609(19) 0.33818(17) 0.70915(13) 0.0373(8) Uani 1 1 d . . .
C77 C 0.9208(2) 0.29425(19) 0.67731(14) 0.0432(9) Uani 1 1 d . . .
H77 H 0.9568 0.2628 0.6884 0.052 Uiso 1 1 calc R . .
C78 C 0.8835(2) 0.29575(19) 0.62946(14) 0.0440(9) Uani 1 1 d . . .
H78 H 0.8930 0.2644 0.6081 0.053 Uiso 1 1 calc R . .
C79 C 1.0744(2) 0.3344(2) 0.90515(14) 0.0460(9) Uani 1 1 d . . .
H79A H 1.0593 0.3680 0.9245 0.055 Uiso 1 1 calc R . .
H79B H 1.1202 0.3480 0.9027 0.055 Uiso 1 1 calc R . .
C80 C 1.0812(2) 0.26819(19) 0.93018(13) 0.0423(9) Uani 1 1 d . . .
C81 C 1.1322(2) 0.2227(2) 0.92595(14) 0.0447(9) Uani 1 1 d . . .
C82 C 1.1798(2) 0.2364(2) 0.90030(18) 0.0600(12) Uani 1 1 d . . .
H82 H 1.1791 0.2785 0.8856 0.072 Uiso 1 1 calc R . .
C83 C 1.2266(3) 0.1899(3) 0.8964(2) 0.0716(14) Uani 1 1 d . . .
H83 H 1.2585 0.2001 0.8793 0.086 Uiso 1 1 calc R . .
C84 C 1.2286(3) 0.1267(3) 0.9174(2) 0.0767(16) Uani 1 1 d . . .
H84 H 1.2611 0.0947 0.9138 0.092 Uiso 1 1 calc R . .
C85 C 1.1853(3) 0.1117(2) 0.94229(18) 0.0648(13) Uani 1 1 d . . .
H85 H 1.1880 0.0694 0.9570 0.078 Uiso 1 1 calc R . .
C86 C 1.1346(2) 0.1581(2) 0.94721(15) 0.0507(10) Uani 1 1 d . . .
C87 C 1.0864(2) 0.1413(2) 0.97026(14) 0.0495(10) Uani 1 1 d . . .
H87 H 1.0880 0.0985 0.9840 0.059 Uiso 1 1 calc R . .
C88 C 1.0360(2) 0.1855(2) 0.97382(14) 0.0464(9) Uani 1 1 d . . .
C89 C 0.9823(3) 0.1662(2) 0.99395(16) 0.0574(12) Uani 1 1 d . . .
H89 H 0.9817 0.1223 1.0054 0.069 Uiso 1 1 calc R . .
C90 C 0.9322(3) 0.2094(3) 0.99689(17) 0.0614(12) Uani 1 1 d . . .
H90 H 0.8962 0.1950 1.0092 0.074 Uiso 1 1 calc R . .
C91 C 0.9335(2) 0.2751(2) 0.98174(15) 0.0561(11) Uani 1 1 d . . .
H91 H 0.9001 0.3057 0.9858 0.067 Uiso 1 1 calc R . .
C92 C 0.9823(2) 0.2955(2) 0.96126(14) 0.0460(9) Uani 1 1 d . . .
H92 H 0.9818 0.3400 0.9507 0.055 Uiso 1 1 calc R . .
C93 C 1.0341(2) 0.25112(19) 0.95535(13) 0.0409(9) Uani 1 1 d . . .
C94 C 0.7911(3) 0.3427(2) 0.56081(15) 0.0582(12) Uani 1 1 d . . .
H94A H 0.7421 0.3352 0.5589 0.070 Uiso 1 1 calc R . .
H94B H 0.7946 0.3874 0.5478 0.070 Uiso 1 1 calc R . .
C95 C 0.8121(3) 0.2931(2) 0.53040(15) 0.0571(11) Uani 1 1 d . . .
C96 C 0.7767(3) 0.2314(3) 0.52108(16) 0.0624(13) Uani 1 1 d . . .
C97 C 0.7210(3) 0.2139(3) 0.53865(19) 0.0783(16) Uani 1 1 d . . .
H97 H 0.7065 0.2443 0.5585 0.094 Uiso 1 1 calc R . .
C98 C 0.6870(4) 0.1539(3) 0.5278(2) 0.0851(18) Uani 1 1 d . . .
H98 H 0.6500 0.1432 0.5402 0.102 Uiso 1 1 calc R . .
C99 C 0.7070(4) 0.1111(4) 0.4994(3) 0.106(2) Uani 1 1 d . . .
H99 H 0.6825 0.0704 0.4923 0.127 Uiso 1 1 calc R . .
C100 C 0.7583(4) 0.1209(3) 0.4805(2) 0.0858(19) Uani 1 1 d . . .
H100 H 0.7703 0.0884 0.4609 0.103 Uiso 1 1 calc R . .
C101 C 0.7948(3) 0.1827(3) 0.4908(2) 0.0788(16) Uani 1 1 d . . .
C102 C 0.8463(4) 0.1978(4) 0.4723(2) 0.0862(18) Uani 1 1 d . . .
H102 H 0.8578 0.1660 0.4520 0.103 Uiso 1 1 calc R . .
C103 C 0.8840(3) 0.2562(4) 0.4806(2) 0.094(2) Uani 1 1 d . . .
C104 C 0.9409(5) 0.2702(6) 0.4629(3) 0.135(3) Uani 1 1 d . . .
H104 H 0.9565 0.2379 0.4450 0.162 Uiso 1 1 calc R . .
C105 C 0.9723(5) 0.3294(6) 0.4717(3) 0.123(3) Uani 1 1 d . . .
H105 H 1.0075 0.3392 0.4573 0.148 Uiso 1 1 calc R . .
C106 C 0.9554(5) 0.3786(6) 0.5017(3) 0.134(3) Uani 1 1 d . . .
H106 H 0.9807 0.4188 0.5080 0.161 Uiso 1 1 calc R . .
C107 C 0.9028(3) 0.3678(4) 0.5213(2) 0.098(2) Uani 1 1 d . . .
H107 H 0.8908 0.4003 0.5409 0.118 Uiso 1 1 calc R . .
C108 C 0.8664(3) 0.3062(3) 0.51154(18) 0.0762(16) Uani 1 1 d . . .
N3 N 0.9445(5) 0.5242(4) 0.7259(5) 0.178(5) Uani 1 1 d . . .
N4 N 0.6510(3) 0.3211(3) 0.60927(19) 0.0978(17) Uani 1 1 d . . .
N5 N 0.1468(3) 0.3768(3) 0.8178(2) 0.0983(17) Uani 1 1 d . . .
C109 C 0.9795(7) 0.5723(6) 0.7446(5) 0.168(6) Uani 1 1 d . . .
C110 C 1.0132(4) 0.6384(6) 0.7594(3) 0.148(4) Uani 1 1 d . . .
H11A H 1.0340 0.6541 0.7352 0.221 Uiso 1 1 calc R . .
H11B H 1.0490 0.6338 0.7902 0.221 Uiso 1 1 calc R . .
H11C H 0.9784 0.6703 0.7627 0.221 Uiso 1 1 calc R . .
C111 C 0.6111(3) 0.3641(4) 0.6020(2) 0.0860(18) Uani 1 1 d . . .
C112 C 0.5622(4) 0.4186(4) 0.5957(2) 0.105(2) Uani 1 1 d . . .
H11D H 0.5160 0.4010 0.5927 0.157 Uiso 1 1 calc R . .
H11E H 0.5612 0.4434 0.5668 0.157 Uiso 1 1 calc R . .
H11F H 0.5763 0.4481 0.6235 0.157 Uiso 1 1 calc R . .
C113 C 0.1199(3) 0.4014(3) 0.7835(3) 0.0807(17) Uani 1 1 d . . .
C114 C 0.0841(3) 0.4300(3) 0.7367(3) 0.096(2) Uani 1 1 d . . .
H11G H 0.0705 0.3944 0.7129 0.144 Uiso 1 1 calc R . .
H11H H 0.1151 0.4607 0.7272 0.144 Uiso 1 1 calc R . .
H11I H 0.0429 0.4537 0.7386 0.144 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
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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
_geom_angle_publ_flag
F3 P1 F5 179.4(4) . . ?
F3 P1 F2 91.3(4) . . ?
F5 P1 F2 88.8(4) . . ?
F3 P1 F1 89.8(4) . . ?
F5 P1 F1 90.8(4) . . ?
F2 P1 F1 90.1(4) . . ?
F3 P1 F4 91.0(5) . . ?
F5 P1 F4 88.8(4) . . ?
F2 P1 F4 177.5(4) . . ?
F1 P1 F4 89.0(4) . . ?
F3 P1 F6 92.1(5) . . ?
F5 P1 F6 87.3(4) . . ?
F2 P1 F6 88.7(4) . . ?
F1 P1 F6 177.8(5) . . ?
F4 P1 F6 92.1(5) . . ?
F10 P2 F12 98.0(4) . . ?
F10 P2 F7 89.6(4) . . ?
F12 P2 F7 172.3(3) . . ?
F10 P2 F11 91.1(3) . . ?
F12 P2 F11 89.3(3) . . ?
F7 P2 F11 89.6(3) . . ?
F10 P2 F9 93.0(3) . . ?
F12 P2 F9 91.2(2) . . ?
F7 P2 F9 89.3(3) . . ?
F11 P2 F9 175.7(3) . . ?
F10 P2 F8 176.6(4) . . ?
F12 P2 F8 85.3(3) . . ?
F7 P2 F8 87.0(3) . . ?
F11 P2 F8 89.5(3) . . ?
F9 P2 F8 86.3(2) . . ?
F13 P3 F13 179.997(2) 3_767 . ?
F13 P3 F15 89.81(15) 3_767 3_767 ?
F13 P3 F15 90.19(15) . 3_767 ?
F13 P3 F15 90.19(15) 3_767 . ?
F13 P3 F15 89.81(15) . . ?
F15 P3 F15 179.999(1) 3_767 . ?
F13 P3 F14 90.21(13) 3_767 . ?
F13 P3 F14 89.79(13) . . ?
F15 P3 F14 90.32(12) 3_767 . ?
F15 P3 F14 89.67(12) . . ?
F13 P3 F14 89.79(13) 3_767 3_767 ?
F13 P3 F14 90.21(13) . 3_767 ?
F15 P3 F14 89.67(12) 3_767 3_767 ?
F15 P3 F14 90.33(12) . 3_767 ?
F14 P3 F14 180.0(2) . 3_767 ?
C4 O1 C23 118.3(3) . . ?
C24 O2 C25 113.0(4) . . ?
C26 O3 C27 109.5(4) . . ?
C38 O4 C28 117.8(4) . . ?
C29 O5 C39 125.2(5) . . ?
C31 O6 C30 114.5(4) . . ?
C32 O7 C33 112.1(3) . . ?
C5 O8 C34 117.5(3) . . ?
C12 O9 C57 117.1(3) . . ?
C58 O10 C59 113.4(5) . . ?
C60 O11 C61 124.9(6) . . ?
C46 O12 C62 117.9(4) . . ?
C63 O13 C45 123.9(6) . . ?
C65 O14 C64 118.8(11) . . ?
C67 O15 C66 113.1(3) . . ?
C11 O16 C68 116.7(3) . . ?
C21 C1 C15 113.8(3) . . ?
C21 C1 C2 114.3(3) . . ?
C15 C1 C2 104.5(3) . . ?
C21 C1 C14 114.4(3) . . ?
C15 C1 C14 104.5(3) . . ?
C2 C1 C14 104.3(3) . . ?
C7 C2 C3 120.6(3) . . ?
C7 C2 C1 113.7(3) . . ?
C3 C2 C1 125.7(3) . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
O1 C4 C3 125.2(3) . . ?
O1 C4 C5 114.1(3) . . ?
C3 C4 C5 120.7(3) . . ?
O8 C5 C6 125.8(3) . . ?
O8 C5 C4 114.6(3) . . ?
C6 C5 C4 119.6(3) . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C2 120.7(3) . . ?
C6 C7 C8 124.7(3) . . ?
C2 C7 C8 114.6(3) . . ?
C22 C8 C9 114.3(3) . . ?
C22 C8 C20 113.7(3) . . ?
C9 C8 C20 105.0(3) . . ?
C22 C8 C7 114.1(3) . . ?
C9 C8 C7 104.0(3) . . ?
C20 C8 C7 104.7(3) . . ?
C14 C9 C10 120.6(4) . . ?
C14 C9 C8 114.3(3) . . ?
C10 C9 C8 125.2(4) . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
O16 C11 C10 124.8(3) . . ?
O16 C11 C12 116.1(3) . . ?
C10 C11 C12 119.1(3) . . ?
O9 C12 C13 125.2(4) . . ?
O9 C12 C11 114.4(3) . . ?
C13 C12 C11 120.4(4) . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.2(3) . . ?
C9 C14 C1 114.0(3) . . ?
C13 C14 C1 125.8(3) . . ?
C16 C15 C20 120.7(4) . . ?
C16 C15 C1 125.4(4) . . ?
C20 C15 C1 113.9(3) . . ?
C15 C16 C17 118.9(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 122.0(4) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 119.1(5) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C15 C20 C19 119.3(4) . . ?
C15 C20 C8 114.1(3) . . ?
C19 C20 C8 126.6(4) . . ?
C1 C21 H21A 109.5 . . ?
C1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C22 H22A 109.5 . . ?
C8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 C24 106.9(3) . . ?
O1 C23 H23A 110.3 . . ?
C24 C23 H23A 110.3 . . ?
O1 C23 H23B 110.3 . . ?
C24 C23 H23B 110.3 . . ?
H23A C23 H23B 108.6 . . ?
O2 C24 C23 111.4(3) . . ?
O2 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
O2 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
O2 C25 C26 111.2(6) . . ?
O2 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O2 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
O3 C26 C25 110.4(5) . . ?
O3 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
O3 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
O3 C27 C28 109.4(4) . . ?
O3 C27 H27A 109.8 . . ?
C28 C27 H27A 109.8 . . ?
O3 C27 H27B 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
O4 C28 C27 107.0(5) . . ?
O4 C28 H28A 110.3 . . ?
C27 C28 H28A 110.3 . . ?
O4 C28 H28B 110.3 . . ?
C27 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?
O5 C29 C30 131.7(6) . . ?
O5 C29 H29A 104.3 . . ?
C30 C29 H29A 104.3 . . ?
O5 C29 H29B 104.3 . . ?
C30 C29 H29B 104.3 . . ?
H29A C29 H29B 105.6 . . ?
C29 C30 O6 114.3(4) . . ?
C29 C30 H30A 108.7 . . ?
O6 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
O6 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
O6 C31 C32 109.5(4) . . ?
O6 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
O6 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
O7 C32 C31 111.5(4) . . ?
O7 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
O7 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
O7 C33 C34 108.6(3) . . ?
O7 C33 H33A 110.0 . . ?
C34 C33 H33A 110.0 . . ?
O7 C33 H33B 110.0 . . ?
C34 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
O8 C34 C33 106.4(3) . . ?
O8 C34 H34A 110.5 . . ?
C33 C34 H34A 110.5 . . ?
O8 C34 H34B 110.5 . . ?
C33 C34 H34B 110.5 . . ?
H34A C34 H34B 108.6 . . ?
C55 C35 C36 114.9(4) . . ?
C55 C35 C48 114.2(4) . . ?
C36 C35 C48 104.1(4) . . ?
C55 C35 C49 113.3(4) . . ?
C36 C35 C49 104.6(4) . . ?
C48 C35 C49 104.5(4) . . ?
C41 C36 C37 120.0(4) . . ?
C41 C36 C35 115.0(4) . . ?
C37 C36 C35 125.0(5) . . ?
C38 C37 C36 119.0(5) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
O4 C38 C39 115.4(4) . . ?
O4 C38 C37 123.8(5) . . ?
C39 C38 C37 120.8(4) . . ?
O5 C39 C38 119.9(5) . . ?
O5 C39 C40 120.1(5) . . ?
C38 C39 C40 120.0(5) . . ?
C39 C40 C41 119.7(5) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C36 C41 C40 120.4(4) . . ?
C36 C41 C42 113.8(4) . . ?
C40 C41 C42 125.8(5) . . ?
C56 C42 C43 114.6(5) . . ?
C56 C42 C54 115.6(4) . . ?
C43 C42 C54 104.9(4) . . ?
C56 C42 C41 112.6(4) . . ?
C43 C42 C41 103.5(4) . . ?
C54 C42 C41 104.3(4) . . ?
C44 C43 C48 119.5(5) . . ?
C44 C43 C42 125.8(5) . . ?
C48 C43 C42 114.6(5) . . ?
C43 C44 C45 120.2(5) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
O13 C45 C44 123.4(6) . . ?
O13 C45 C46 115.6(6) . . ?
C44 C45 C46 120.9(5) . . ?
O12 C46 C47 125.6(5) . . ?
O12 C46 C45 116.4(5) . . ?
C47 C46 C45 118.1(5) . . ?
C48 C47 C46 120.0(5) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C43 121.3(5) . . ?
C47 C48 C35 125.4(4) . . ?
C43 C48 C35 113.3(4) . . ?
C54 C49 C50 120.8(5) . . ?
C54 C49 C35 113.6(5) . . ?
C50 C49 C35 125.6(5) . . ?
C49 C50 C51 118.5(6) . . ?
C49 C50 H50 120.8 . . ?
C51 C50 H50 120.8 . . ?
C52 C51 C50 121.2(6) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C53 120.2(5) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C54 119.1(6) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C49 C54 C53 120.2(6) . . ?
C49 C54 C42 115.1(4) . . ?
C53 C54 C42 124.7(5) . . ?
C35 C55 H55A 109.5 . . ?
C35 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C35 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C42 C56 H56A 109.5 . . ?
C42 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C42 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O9 C57 C58 107.5(4) . . ?
O9 C57 H57A 110.2 . . ?
C58 C57 H57A 110.2 . . ?
O9 C57 H57B 110.2 . . ?
C58 C57 H57B 110.2 . . ?
H57A C57 H57B 108.5 . . ?
O10 C58 C57 109.7(5) . . ?
O10 C58 H58A 109.7 . . ?
C57 C58 H58A 109.7 . . ?
O10 C58 H58B 109.7 . . ?
C57 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
O10 C59 C60 112.5(6) . . ?
O10 C59 H59A 109.1 . . ?
C60 C59 H59A 109.1 . . ?
O10 C59 H59B 109.1 . . ?
C60 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
O11 C60 C59 127.1(7) . . ?
O11 C60 H60A 105.5 . . ?
C59 C60 H60A 105.5 . . ?
O11 C60 H60B 105.5 . . ?
C59 C60 H60B 105.5 . . ?
H60A C60 H60B 106.1 . . ?
O11 C61 C62 110.2(6) . . ?
O11 C61 H61A 109.6 . . ?
C62 C61 H61A 109.6 . . ?
O11 C61 H61B 109.6 . . ?
C62 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
O12 C62 C61 109.6(5) . . ?
O12 C62 H62A 109.8 . . ?
C61 C62 H62A 109.8 . . ?
O12 C62 H62B 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.2 . . ?
O13 C63 C64 117.7(7) . . ?
O13 C63 H63A 107.9 . . ?
C64 C63 H63A 107.9 . . ?
O13 C63 H63B 107.9 . . ?
C64 C63 H63B 107.9 . . ?
H63A C63 H63B 107.2 . . ?
O14 C64 C63 111.3(7) . . ?
O14 C64 H64A 109.4 . . ?
C63 C64 H64A 109.4 . . ?
O14 C64 H64B 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
O14 C65 C66 131.7(8) . . ?
O14 C65 H65A 104.3 . . ?
C66 C65 H65A 104.3 . . ?
O14 C65 H65B 104.3 . . ?
C66 C65 H65B 104.3 . . ?
H65A C65 H65B 105.6 . . ?
C65 C66 O15 116.7(6) . . ?
C65 C66 H66A 108.1 . . ?
O15 C66 H66A 108.1 . . ?
C65 C66 H66B 108.1 . . ?
O15 C66 H66B 108.1 . . ?
H66A C66 H66B 107.3 . . ?
O15 C67 C68 111.4(3) . . ?
O15 C67 H67A 109.4 . . ?
C68 C67 H67A 109.4 . . ?
O15 C67 H67B 109.4 . . ?
C68 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
O16 C68 C67 109.1(3) . . ?
O16 C68 H68A 109.9 . . ?
C67 C68 H68A 109.9 . . ?
O16 C68 H68B 109.9 . . ?
C67 C68 H68B 109.9 . . ?
H68A C68 H68B 108.3 . . ?
C69 N1 C73 120.7(3) . . ?
C69 N1 C79 118.9(3) . . ?
C73 N1 C79 120.1(3) . . ?
C78 N2 C74 121.1(4) . . ?
C78 N2 C94 121.2(3) . . ?
C74 N2 C94 117.7(3) . . ?
N1 C69 C70 120.7(3) . . ?
N1 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C69 C70 C71 120.2(3) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C72 C71 C70 117.4(3) . . ?
C72 C71 C76 120.0(3) . . ?
C70 C71 C76 122.6(3) . . ?
C73 C72 C71 120.5(3) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
N1 C73 C72 120.4(3) . . ?
N1 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
N2 C74 C75 120.7(4) . . ?
N2 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C74 C75 C76 119.9(4) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 117.4(4) . . ?
C77 C76 C71 121.3(3) . . ?
C75 C76 C71 121.2(3) . . ?
C76 C77 C78 120.5(4) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
N2 C78 C77 120.3(4) . . ?
N2 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
N1 C79 C80 112.3(3) . . ?
N1 C79 H79A 109.2 . . ?
C80 C79 H79A 109.2 . . ?
N1 C79 H79B 109.2 . . ?
C80 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?
C93 C80 C81 120.7(4) . . ?
C93 C80 C79 119.4(4) . . ?
C81 C80 C79 119.8(4) . . ?
C82 C81 C80 123.2(4) . . ?
C82 C81 C86 117.8(4) . . ?
C80 C81 C86 118.9(4) . . ?
C83 C82 C81 120.6(5) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C82 C83 C84 121.2(5) . . ?
C82 C83 H83 119.4 . . ?
C84 C83 H83 119.4 . . ?
C85 C84 C83 120.4(5) . . ?
C85 C84 H84 119.8 . . ?
C83 C84 H84 119.8 . . ?
C84 C85 C86 121.0(5) . . ?
C84 C85 H85 119.5 . . ?
C86 C85 H85 119.5 . . ?
C87 C86 C85 121.3(4) . . ?
C87 C86 C81 119.7(4) . . ?
C85 C86 C81 119.0(4) . . ?
C86 C87 C88 121.5(4) . . ?
C86 C87 H87 119.3 . . ?
C88 C87 H87 119.3 . . ?
C87 C88 C93 120.5(4) . . ?
C87 C88 C89 121.5(4) . . ?
C93 C88 C89 118.0(4) . . ?
C90 C89 C88 121.4(4) . . ?
C90 C89 H89 119.3 . . ?
C88 C89 H89 119.3 . . ?
C89 C90 C91 120.2(5) . . ?
C89 C90 H90 119.9 . . ?
C91 C90 H90 119.9 . . ?
C92 C91 C90 120.6(5) . . ?
C92 C91 H91 119.7 . . ?
C90 C91 H91 119.7 . . ?
C91 C92 C93 121.2(4) . . ?
C91 C92 H92 119.4 . . ?
C93 C92 H92 119.4 . . ?
C80 C93 C88 118.6(4) . . ?
C80 C93 C92 123.0(4) . . ?
C88 C93 C92 118.3(4) . . ?
C95 C94 N2 114.2(4) . . ?
C95 C94 H94A 108.7 . . ?
N2 C94 H94A 108.7 . . ?
C95 C94 H94B 108.7 . . ?
N2 C94 H94B 108.7 . . ?
H94A C94 H94B 107.6 . . ?
C108 C95 C96 120.2(5) . . ?
C108 C95 C94 120.5(5) . . ?
C96 C95 C94 119.3(5) . . ?
C97 C96 C95 124.0(5) . . ?
C97 C96 C101 115.3(5) . . ?
C95 C96 C101 120.6(5) . . ?
C98 C97 C96 122.1(6) . . ?
C98 C97 H97 119.0 . . ?
C96 C97 H97 119.0 . . ?
C99 C98 C97 119.1(7) . . ?
C99 C98 H98 120.5 . . ?
C97 C98 H98 120.5 . . ?
C100 C99 C98 125.3(8) . . ?
C100 C99 H99 117.4 . . ?
C98 C99 H99 117.4 . . ?
C99 C100 C101 117.4(6) . . ?
C99 C100 H100 121.3 . . ?
C101 C100 H100 121.3 . . ?
C102 C101 C100 121.7(6) . . ?
C102 C101 C96 117.5(6) . . ?
C100 C101 C96 120.8(6) . . ?
C101 C102 C103 125.1(6) . . ?
C101 C102 H102 117.4 . . ?
C103 C102 H102 117.4 . . ?
C102 C103 C104 124.7(8) . . ?
C102 C103 C108 118.0(6) . . ?
C104 C103 C108 117.2(8) . . ?
C105 C104 C103 119.8(9) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C104 C105 C106 123.2(8) . . ?
C104 C105 H105 118.4 . . ?
C106 C105 H105 118.4 . . ?
C107 C106 C105 120.3(9) . . ?
C107 C106 H106 119.9 . . ?
C105 C106 H106 119.9 . . ?
C106 C107 C108 118.2(8) . . ?
C106 C107 H107 120.9 . . ?
C108 C107 H107 120.9 . . ?
C95 C108 C107 120.4(6) . . ?
C95 C108 C103 118.5(6) . . ?
C107 C108 C103 121.1(6) . . ?
N3 C109 C110 168.8(13) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N4 C111 C112 176.9(6) . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
N5 C113 C114 176.5(8) . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F3 1.567(7) . ?
P1 F5 1.567(7) . ?
P1 F2 1.568(8) . ?
P1 F1 1.577(6) . ?
P1 F4 1.608(8) . ?
P1 F6 1.623(8) . ?
P2 F10 1.515(4) . ?
P2 F12 1.556(4) . ?
P2 F7 1.573(5) . ?
P2 F11 1.575(4) . ?
P2 F9 1.582(4) . ?
P2 F8 1.615(4) . ?
P3 F13 1.590(2) 3_767 ?
P3 F13 1.590(2) . ?
P3 F15 1.591(2) 3_767 ?
P3 F15 1.591(2) . ?
P3 F14 1.617(2) . ?
P3 F14 1.617(2) 3_767 ?
O1 C4 1.367(4) . ?
O1 C23 1.433(4) . ?
O2 C24 1.413(5) . ?
O2 C25 1.428(7) . ?
O3 C26 1.407(6) . ?
O3 C27 1.413(6) . ?
O4 C38 1.371(6) . ?
O4 C28 1.402(7) . ?
O5 C29 1.174(8) . ?
O5 C39 1.376(6) . ?
O6 C31 1.406(6) . ?
O6 C30 1.410(5) . ?
O7 C32 1.402(5) . ?
O7 C33 1.415(5) . ?
O8 C5 1.366(4) . ?
O8 C34 1.427(4) . ?
O9 C12 1.375(5) . ?
O9 C57 1.415(5) . ?
O10 C58 1.404(7) . ?
O10 C59 1.407(6) . ?
O11 C60 1.169(8) . ?
O11 C61 1.405(8) . ?
O12 C46 1.365(7) . ?
O12 C62 1.435(7) . ?
O13 C63 1.250(8) . ?
O13 C45 1.372(7) . ?
O14 C65 1.253(9) . ?
O14 C64 1.274(9) . ?
O15 C67 1.388(5) . ?
O15 C66 1.417(6) . ?
O16 C11 1.372(5) . ?
O16 C68 1.430(5) . ?
C1 C21 1.508(5) . ?
C1 C15 1.540(5) . ?
C1 C2 1.542(5) . ?
C1 C14 1.549(5) . ?
C2 C7 1.386(5) . ?
C2 C3 1.394(5) . ?
C3 C4 1.398(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(5) . ?
C5 C6 1.398(5) . ?
C6 C7 1.383(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.538(5) . ?
C8 C22 1.512(6) . ?
C8 C9 1.533(5) . ?
C8 C20 1.534(6) . ?
C9 C14 1.384(5) . ?
C9 C10 1.388(6) . ?
C10 C11 1.402(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(5) . ?
C12 C13 1.383(5) . ?
C13 C14 1.389(5) . ?
C13 H13 0.9500 . ?
C15 C16 1.388(6) . ?
C15 C20 1.395(6) . ?
C16 C17 1.412(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.348(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(6) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.493(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.436(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.516(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.399(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.493(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.505(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C55 1.513(7) . ?
C35 C36 1.527(7) . ?
C35 C48 1.543(7) . ?
C35 C49 1.546(7) . ?
C36 C41 1.379(7) . ?
C36 C37 1.403(6) . ?
C37 C38 1.398(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(8) . ?
C39 C40 1.391(8) . ?
C40 C41 1.394(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.538(7) . ?
C42 C56 1.517(7) . ?
C42 C43 1.533(8) . ?
C42 C54 1.536(8) . ?
C43 C44 1.360(8) . ?
C43 C48 1.393(7) . ?
C44 C45 1.399(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.410(8) . ?
C46 C47 1.393(7) . ?
C47 C48 1.386(7) . ?
C47 H47 0.9500 . ?
C49 C54 1.372(7) . ?
C49 C50 1.382(7) . ?
C50 C51 1.407(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.364(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.409(7) . ?
C53 H53 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.514(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.440(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.514(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.445(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.340(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.502(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
N1 C69 1.344(5) . ?
N1 C73 1.349(5) . ?
N1 C79 1.511(5) . ?
N2 C78 1.339(5) . ?
N2 C74 1.345(5) . ?
N2 C94 1.525(5) . ?
C69 C70 1.379(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.396(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.394(5) . ?
C71 C76 1.487(5) . ?
C72 C73 1.379(5) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.370(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.411(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.382(5) . ?
C77 C78 1.383(6) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.511(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C93 1.411(6) . ?
C80 C81 1.416(6) . ?
C81 C82 1.414(7) . ?
C81 C86 1.439(6) . ?
C82 C83 1.365(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.412(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.331(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.430(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.384(7) . ?
C87 C88 1.384(6) . ?
C87 H87 0.9500 . ?
C88 C93 1.428(6) . ?
C88 C89 1.436(7) . ?
C89 C90 1.361(7) . ?
C89 H89 0.9500 . ?
C90 C91 1.403(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.362(6) . ?
C91 H91 0.9500 . ?
C92 C93 1.430(6) . ?
C92 H92 0.9500 . ?
C94 C95 1.485(6) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C108 1.397(7) . ?
C95 C96 1.423(7) . ?
C96 C97 1.416(8) . ?
C96 C101 1.443(8) . ?
C97 C98 1.384(8) . ?
C97 H97 0.9500 . ?
C98 C99 1.342(10) . ?
C98 H98 0.9500 . ?
C99 C100 1.330(10) . ?
C99 H99 0.9500 . ?
C100 C101 1.436(9) . ?
C100 H100 0.9500 . ?
C101 C102 1.347(9) . ?
C102 C103 1.387(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.424(11) . ?
C103 C108 1.470(9) . ?
C104 C105 1.343(13) . ?
C104 H104 0.9500 . ?
C105 C106 1.433(13) . ?
C105 H105 0.9500 . ?
C106 C107 1.369(11) . ?
C106 H106 0.9500 . ?
C107 C108 1.431(9) . ?
C107 H107 0.9500 . ?
N3 C109 1.232(17) . ?
N4 C111 1.165(8) . ?
N5 C113 1.110(8) . ?
C109 C110 1.504(17) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.456(10) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 C114 1.468(10) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 C1 C2 C7 -179.8(3) . . . . ?
C15 C1 C2 C7 55.2(4) . . . . ?
C14 C1 C2 C7 -54.2(4) . . . . ?
C21 C1 C2 C3 -0.5(5) . . . . ?
C15 C1 C2 C3 -125.5(4) . . . . ?
C14 C1 C2 C3 125.1(4) . . . . ?
C7 C2 C3 C4 1.4(5) . . . . ?
C1 C2 C3 C4 -177.9(3) . . . . ?
C23 O1 C4 C3 9.7(5) . . . . ?
C23 O1 C4 C5 -169.7(3) . . . . ?
C2 C3 C4 O1 -179.6(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C34 O8 C5 C6 -7.4(5) . . . . ?
C34 O8 C5 C4 173.1(3) . . . . ?
O1 C4 C5 O8 -2.6(5) . . . . ?
C3 C4 C5 O8 177.9(3) . . . . ?
O1 C4 C5 C6 177.8(3) . . . . ?
C3 C4 C5 C6 -1.6(5) . . . . ?
O8 C5 C6 C7 -177.3(3) . . . . ?
C4 C5 C6 C7 2.2(6) . . . . ?
C5 C6 C7 C2 -1.0(6) . . . . ?
C5 C6 C7 C8 178.1(4) . . . . ?
C3 C2 C7 C6 -0.8(6) . . . . ?
C1 C2 C7 C6 178.5(3) . . . . ?
C3 C2 C7 C8 -180.0(3) . . . . ?
C1 C2 C7 C8 -0.6(5) . . . . ?
C6 C7 C8 C22 1.6(6) . . . . ?
C2 C7 C8 C22 -179.2(3) . . . . ?
C6 C7 C8 C9 -123.6(4) . . . . ?
C2 C7 C8 C9 55.5(4) . . . . ?
C6 C7 C8 C20 126.5(4) . . . . ?
C2 C7 C8 C20 -54.4(4) . . . . ?
C22 C8 C9 C14 179.8(3) . . . . ?
C20 C8 C9 C14 54.5(4) . . . . ?
C7 C8 C9 C14 -55.1(4) . . . . ?
C22 C8 C9 C10 -0.4(6) . . . . ?
C20 C8 C9 C10 -125.8(4) . . . . ?
C7 C8 C9 C10 124.6(4) . . . . ?
C14 C9 C10 C11 -1.2(6) . . . . ?
C8 C9 C10 C11 179.1(4) . . . . ?
C68 O16 C11 C10 -3.6(5) . . . . ?
C68 O16 C11 C12 178.2(3) . . . . ?
C9 C10 C11 O16 -177.3(3) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C57 O9 C12 C13 -4.7(6) . . . . ?
C57 O9 C12 C11 173.5(4) . . . . ?
O16 C11 C12 O9 -0.1(5) . . . . ?
C10 C11 C12 O9 -178.4(3) . . . . ?
O16 C11 C12 C13 178.2(3) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
O9 C12 C13 C14 177.8(3) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C10 C9 C14 C13 0.8(6) . . . . ?
C8 C9 C14 C13 -179.5(3) . . . . ?
C10 C9 C14 C1 -179.4(3) . . . . ?
C8 C9 C14 C1 0.3(5) . . . . ?
C12 C13 C14 C9 0.0(5) . . . . ?
C12 C13 C14 C1 -179.8(3) . . . . ?
C21 C1 C14 C9 -179.8(3) . . . . ?
C15 C1 C14 C9 -54.8(4) . . . . ?
C2 C1 C14 C9 54.6(4) . . . . ?
C21 C1 C14 C13 0.0(5) . . . . ?
C15 C1 C14 C13 125.1(4) . . . . ?
C2 C1 C14 C13 -125.5(4) . . . . ?
C21 C1 C15 C16 -1.0(5) . . . . ?
C2 C1 C15 C16 124.3(4) . . . . ?
C14 C1 C15 C16 -126.4(4) . . . . ?
C21 C1 C15 C20 179.8(3) . . . . ?
C2 C1 C15 C20 -54.9(4) . . . . ?
C14 C1 C15 C20 54.3(4) . . . . ?
C20 C15 C16 C17 -0.3(6) . . . . ?
C1 C15 C16 C17 -179.5(4) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C16 C17 C18 C19 0.3(7) . . . . ?
C17 C18 C19 C20 -0.9(7) . . . . ?
C16 C15 C20 C19 -0.3(6) . . . . ?
C1 C15 C20 C19 179.0(3) . . . . ?
C16 C15 C20 C8 -179.2(3) . . . . ?
C1 C15 C20 C8 0.1(5) . . . . ?
C18 C19 C20 C15 0.9(6) . . . . ?
C18 C19 C20 C8 179.7(4) . . . . ?
C22 C8 C20 C15 179.5(3) . . . . ?
C9 C8 C20 C15 -54.8(4) . . . . ?
C7 C8 C20 C15 54.4(4) . . . . ?
C22 C8 C20 C19 0.7(6) . . . . ?
C9 C8 C20 C19 126.4(4) . . . . ?
C7 C8 C20 C19 -124.4(4) . . . . ?
C4 O1 C23 C24 179.2(3) . . . . ?
C25 O2 C24 C23 -105.6(5) . . . . ?
O1 C23 C24 O2 67.9(4) . . . . ?
C24 O2 C25 C26 -166.2(4) . . . . ?
C27 O3 C26 C25 172.6(6) . . . . ?
O2 C25 C26 O3 -68.5(8) . . . . ?
C26 O3 C27 C28 176.5(5) . . . . ?
C38 O4 C28 C27 -170.5(4) . . . . ?
O3 C27 C28 O4 -70.2(6) . . . . ?
C39 O5 C29 C30 -177.7(11) . . . . ?
O5 C29 C30 O6 -15(2) . . . . ?
C31 O6 C30 C29 -89.3(9) . . . . ?
C30 O6 C31 C32 -162.0(4) . . . . ?
C33 O7 C32 C31 -174.9(4) . . . . ?
O6 C31 C32 O7 -66.7(6) . . . . ?
C32 O7 C33 C34 175.8(4) . . . . ?
C5 O8 C34 C33 177.9(3) . . . . ?
O7 C33 C34 O8 -72.7(4) . . . . ?
C55 C35 C36 C41 -179.3(5) . . . . ?
C48 C35 C36 C41 54.9(6) . . . . ?
C49 C35 C36 C41 -54.5(6) . . . . ?
C55 C35 C36 C37 4.3(7) . . . . ?
C48 C35 C36 C37 -121.4(5) . . . . ?
C49 C35 C36 C37 129.1(5) . . . . ?
C41 C36 C37 C38 1.3(8) . . . . ?
C35 C36 C37 C38 177.5(5) . . . . ?
C28 O4 C38 C39 176.7(5) . . . . ?
C28 O4 C38 C37 -3.5(7) . . . . ?
C36 C37 C38 O4 -178.9(5) . . . . ?
C36 C37 C38 C39 1.0(8) . . . . ?
C29 O5 C39 C38 -100.6(11) . . . . ?
C29 O5 C39 C40 80.8(13) . . . . ?
O4 C38 C39 O5 0.1(8) . . . . ?
C37 C38 C39 O5 -179.8(5) . . . . ?
O4 C38 C39 C40 178.6(5) . . . . ?
C37 C38 C39 C40 -1.2(8) . . . . ?
O5 C39 C40 C41 177.8(5) . . . . ?
C38 C39 C40 C41 -0.8(9) . . . . ?
C37 C36 C41 C40 -3.3(8) . . . . ?
C35 C36 C41 C40 -179.9(5) . . . . ?
C37 C36 C41 C42 176.9(5) . . . . ?
C35 C36 C41 C42 0.3(7) . . . . ?
C39 C40 C41 C36 3.0(9) . . . . ?
C39 C40 C41 C42 -177.1(5) . . . . ?
C36 C41 C42 C56 -179.8(5) . . . . ?
C40 C41 C42 C56 0.3(8) . . . . ?
C36 C41 C42 C43 -55.5(6) . . . . ?
C40 C41 C42 C43 124.7(6) . . . . ?
C36 C41 C42 C54 54.0(6) . . . . ?
C40 C41 C42 C54 -125.8(6) . . . . ?
C56 C42 C43 C44 1.0(7) . . . . ?
C54 C42 C43 C44 128.9(5) . . . . ?
C41 C42 C43 C44 -122.0(5) . . . . ?
C56 C42 C43 C48 178.9(4) . . . . ?
C54 C42 C43 C48 -53.2(5) . . . . ?
C41 C42 C43 C48 55.9(5) . . . . ?
C48 C43 C44 C45 0.6(7) . . . . ?
C42 C43 C44 C45 178.4(5) . . . . ?
C63 O13 C45 C44 -55.0(12) . . . . ?
C63 O13 C45 C46 129.1(9) . . . . ?
C43 C44 C45 O13 -174.7(5) . . . . ?
C43 C44 C45 C46 1.0(8) . . . . ?
C62 O12 C46 C47 -0.8(7) . . . . ?
C62 O12 C46 C45 179.9(4) . . . . ?
O13 C45 C46 O12 -6.2(7) . . . . ?
C44 C45 C46 O12 177.7(5) . . . . ?
O13 C45 C46 C47 174.4(5) . . . . ?
C44 C45 C46 C47 -1.6(7) . . . . ?
O12 C46 C47 C48 -178.7(4) . . . . ?
C45 C46 C47 C48 0.6(7) . . . . ?
C46 C47 C48 C43 1.1(7) . . . . ?
C46 C47 C48 C35 -177.3(4) . . . . ?
C44 C43 C48 C47 -1.7(7) . . . . ?
C42 C43 C48 C47 -179.7(4) . . . . ?
C44 C43 C48 C35 176.9(4) . . . . ?
C42 C43 C48 C35 -1.2(5) . . . . ?
C55 C35 C48 C47 -1.7(6) . . . . ?
C36 C35 C48 C47 124.5(5) . . . . ?
C49 C35 C48 C47 -126.1(5) . . . . ?
C55 C35 C48 C43 179.8(4) . . . . ?
C36 C35 C48 C43 -54.0(5) . . . . ?
C49 C35 C48 C43 55.4(5) . . . . ?
C55 C35 C49 C54 179.6(4) . . . . ?
C36 C35 C49 C54 53.7(5) . . . . ?
C48 C35 C49 C54 -55.4(5) . . . . ?
C55 C35 C49 C50 -0.1(7) . . . . ?
C36 C35 C49 C50 -126.0(5) . . . . ?
C48 C35 C49 C50 124.9(5) . . . . ?
C54 C49 C50 C51 -0.1(7) . . . . ?
C35 C49 C50 C51 179.6(4) . . . . ?
C49 C50 C51 C52 -0.3(7) . . . . ?
C50 C51 C52 C53 0.5(8) . . . . ?
C51 C52 C53 C54 -0.2(8) . . . . ?
C50 C49 C54 C53 0.4(7) . . . . ?
C35 C49 C54 C53 -179.4(4) . . . . ?
C50 C49 C54 C42 -179.5(4) . . . . ?
C35 C49 C54 C42 0.7(6) . . . . ?
C52 C53 C54 C49 -0.2(7) . . . . ?
C52 C53 C54 C42 179.7(5) . . . . ?
C56 C42 C54 C49 -179.0(5) . . . . ?
C43 C42 C54 C49 53.7(5) . . . . ?
C41 C42 C54 C49 -54.7(6) . . . . ?
C56 C42 C54 C53 1.1(7) . . . . ?
C43 C42 C54 C53 -126.2(5) . . . . ?
C41 C42 C54 C53 125.3(5) . . . . ?
C12 O9 C57 C58 -174.5(4) . . . . ?
C59 O10 C58 C57 172.8(5) . . . . ?
O9 C57 C58 O10 -75.5(6) . . . . ?
C58 O10 C59 C60 174.8(7) . . . . ?
C61 O11 C60 C59 -169.9(9) . . . . ?
O10 C59 C60 O11 -33.5(17) . . . . ?
C60 O11 C61 C62 -126.7(11) . . . . ?
C46 O12 C62 C61 177.0(4) . . . . ?
O11 C61 C62 O12 69.3(6) . . . . ?
C45 O13 C63 C64 171.2(8) . . . . ?
C65 O14 C64 C63 -173.4(14) . . . . ?
O13 C63 C64 O14 -60.1(13) . . . . ?
C64 O14 C65 C66 -138(3) . . . . ?
O14 C65 C66 O15 -14(4) . . . . ?
C67 O15 C66 C65 -173.4(15) . . . . ?
C66 O15 C67 C68 -179.1(5) . . . . ?
C11 O16 C68 C67 173.7(3) . . . . ?
O15 C67 C68 O16 72.8(5) . . . . ?
C73 N1 C69 C70 -1.7(6) . . . . ?
C79 N1 C69 C70 171.8(3) . . . . ?
N1 C69 C70 C71 -1.4(6) . . . . ?
C69 C70 C71 C72 3.6(5) . . . . ?
C69 C70 C71 C76 -175.0(3) . . . . ?
C70 C71 C72 C73 -3.0(5) . . . . ?
C76 C71 C72 C73 175.8(3) . . . . ?
C69 N1 C73 C72 2.4(6) . . . . ?
C79 N1 C73 C72 -171.0(3) . . . . ?
C71 C72 C73 N1 0.0(6) . . . . ?
C78 N2 C74 C75 -0.6(7) . . . . ?
C94 N2 C74 C75 177.3(4) . . . . ?
N2 C74 C75 C76 0.4(7) . . . . ?
C74 C75 C76 C77 1.1(6) . . . . ?
C74 C75 C76 C71 -179.4(4) . . . . ?
C72 C71 C76 C77 -18.9(5) . . . . ?
C70 C71 C76 C77 159.7(4) . . . . ?
C72 C71 C76 C75 161.6(4) . . . . ?
C70 C71 C76 C75 -19.7(5) . . . . ?
C75 C76 C77 C78 -2.3(6) . . . . ?
C71 C76 C77 C78 178.2(3) . . . . ?
C74 N2 C78 C77 -0.6(6) . . . . ?
C94 N2 C78 C77 -178.4(4) . . . . ?
C76 C77 C78 N2 2.1(6) . . . . ?
C69 N1 C79 C80 148.6(4) . . . . ?
C73 N1 C79 C80 -37.9(5) . . . . ?
N1 C79 C80 C93 -85.1(4) . . . . ?
N1 C79 C80 C81 91.4(4) . . . . ?
C93 C80 C81 C82 178.6(4) . . . . ?
C79 C80 C81 C82 2.1(6) . . . . ?
C93 C80 C81 C86 0.9(6) . . . . ?
C79 C80 C81 C86 -175.6(3) . . . . ?
C80 C81 C82 C83 -178.3(4) . . . . ?
C86 C81 C82 C83 -0.6(6) . . . . ?
C81 C82 C83 C84 0.6(8) . . . . ?
C82 C83 C84 C85 -1.2(9) . . . . ?
C83 C84 C85 C86 1.8(8) . . . . ?
C84 C85 C86 C87 175.7(5) . . . . ?
C84 C85 C86 C81 -1.8(7) . . . . ?
C82 C81 C86 C87 -176.3(4) . . . . ?
C80 C81 C86 C87 1.5(6) . . . . ?
C82 C81 C86 C85 1.2(6) . . . . ?
C80 C81 C86 C85 179.0(4) . . . . ?
C85 C86 C87 C88 -178.0(4) . . . . ?
C81 C86 C87 C88 -0.6(6) . . . . ?
C86 C87 C88 C93 -2.7(6) . . . . ?
C86 C87 C88 C89 174.4(4) . . . . ?
C87 C88 C89 C90 -179.2(4) . . . . ?
C93 C88 C89 C90 -2.1(6) . . . . ?
C88 C89 C90 C91 -2.4(7) . . . . ?
C89 C90 C91 C92 4.0(7) . . . . ?
C90 C91 C92 C93 -1.1(6) . . . . ?
C81 C80 C93 C88 -4.0(5) . . . . ?
C79 C80 C93 C88 172.5(3) . . . . ?
C81 C80 C93 C92 179.1(3) . . . . ?
C79 C80 C93 C92 -4.4(5) . . . . ?
C87 C88 C93 C80 4.9(5) . . . . ?
C89 C88 C93 C80 -172.2(4) . . . . ?
C87 C88 C93 C92 -178.1(3) . . . . ?
C89 C88 C93 C92 4.8(5) . . . . ?
C91 C92 C93 C80 173.5(4) . . . . ?
C91 C92 C93 C88 -3.3(6) . . . . ?
C78 N2 C94 C95 -3.5(6) . . . . ?
C74 N2 C94 C95 178.5(4) . . . . ?
N2 C94 C95 C108 -83.4(5) . . . . ?
N2 C94 C95 C96 95.8(5) . . . . ?
C108 C95 C96 C97 -179.9(5) . . . . ?
C94 C95 C96 C97 0.9(7) . . . . ?
C108 C95 C96 C101 -2.1(7) . . . . ?
C94 C95 C96 C101 178.7(4) . . . . ?
C95 C96 C97 C98 178.5(5) . . . . ?
C101 C96 C97 C98 0.6(7) . . . . ?
C96 C97 C98 C99 -0.5(9) . . . . ?
C97 C98 C99 C100 0.5(10) . . . . ?
C98 C99 C100 C101 -0.6(10) . . . . ?
C99 C100 C101 C102 -178.3(6) . . . . ?
C99 C100 C101 C96 0.7(8) . . . . ?
C97 C96 C101 C102 178.3(5) . . . . ?
C95 C96 C101 C102 0.3(7) . . . . ?
C97 C96 C101 C100 -0.7(7) . . . . ?
C95 C96 C101 C100 -178.7(5) . . . . ?
C100 C101 C102 C103 -180.0(6) . . . . ?
C96 C101 C102 C103 1.0(9) . . . . ?
C101 C102 C103 C104 176.4(7) . . . . ?
C101 C102 C103 C108 -0.7(9) . . . . ?
C102 C103 C104 C105 177.7(8) . . . . ?
C108 C103 C104 C105 -5.2(12) . . . . ?
C103 C104 C105 C106 5.3(15) . . . . ?
C104 C105 C106 C107 -3.0(15) . . . . ?
C105 C106 C107 C108 0.8(11) . . . . ?
C96 C95 C108 C107 -179.2(5) . . . . ?
C94 C95 C108 C107 0.1(7) . . . . ?
C96 C95 C108 C103 2.4(7) . . . . ?
C94 C95 C108 C103 -178.3(4) . . . . ?
C106 C107 C108 C95 -179.5(6) . . . . ?
C106 C107 C108 C103 -1.1(9) . . . . ?
C102 C103 C108 C95 -1.1(8) . . . . ?
C104 C103 C108 C95 -178.4(6) . . . . ?
C102 C103 C108 C107 -179.5(5) . . . . ?
C104 C103 C108 C107 3.2(9) . . . . ?
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
1 0.316 -0.266 0.007 367.0 93.3
2 0.816 -0.234 0.507 366.9 93.4
3 0.184 0.234 0.493 366.9 91.4
4 0.684 0.266 0.993 366.9 91.5
5 0.789 0.179 0.360 13.4 0.1
6 0.045 0.212 0.226 36.4 10.3
7 0.545 0.287 0.726 36.4 10.3
8 0.289 0.321 0.860 13.4 0.1
9 0.711 0.679 0.140 13.4 0.2
10 0.455 0.712 0.274 36.4 10.0
11 0.955 0.787 0.774 36.4 9.9
12 0.211 0.821 0.640 13.4 0.2
