#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:30:12 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180302 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/16/7151671.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_7151671
loop_
_publ_author_name
'Xu, Zhikai'
'Jiang, Lasheng'
'Feng, Yahui'
'Zhang, Suhui'
'Liang, Jidong'
'Pan, Shaowu'
'Yang, Yu'
'Yang, Dengke'
'Cai, Yuepeng'
_publ_section_title
;
 One-pot synthesis of donor-acceptor [2]rotaxanes based on
 cryptand-paraquat recognition motif.
;
_journal_issue                   4
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1237
_journal_page_last               1243
_journal_paper_doi               10.1039/C0OB00629G
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C72 H92 F12 N2 O11 P2'
_chemical_formula_weight         1451.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.726(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.666(2)
_cell_length_b                   17.343(3)
_cell_length_c                   34.900(5)
_cell_measurement_temperature    298(2)
_cell_volume                     7922(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            73478
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.910
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.717
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         13959
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.719
_refine_ls_R_factor_all          0.2379
_refine_ls_R_factor_gt           0.1610
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4757
_refine_ls_wR_factor_ref         0.5147
_reflns_number_gt                6791
_reflns_number_total             13959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0OB00629G.TXT
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7151671
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3781(5) 0.8981(4) 0.97294(19) 0.0649(17) Uani 1 1 d . . .
N2 N 0.2902(5) 0.7950(4) 0.7738(2) 0.0648(17) Uani 1 1 d . . .
C1 C 0.3226(5) 0.8396(4) 0.8513(2) 0.0572(19) Uani 1 1 d . . .
C2 C 0.3408(6) 0.8633(4) 0.8937(2) 0.061(2) Uani 1 1 d . . .
C4 C 0.2039(6) 0.8382(5) 0.7056(2) 0.068(2) Uani 1 1 d . . .
C6 C 0.2374(6) 0.7634(4) 0.7952(3) 0.064(2) Uani 1 1 d . . .
H6 H 0.1885 0.7264 0.7837 0.077 Uiso 1 1 calc R . .
C8 C 0.2524(6) 0.7836(4) 0.8344(3) 0.064(2) Uani 1 1 d . . .
H8 H 0.2152 0.7594 0.8495 0.077 Uiso 1 1 calc R . .
C9 C 0.4552(7) 0.8943(5) 0.9566(3) 0.076(2) Uani 1 1 d . . .
H9 H 0.5216 0.9028 0.9726 0.091 Uiso 1 1 calc R . .
C10 C 0.3774(6) 0.8725(5) 0.8281(3) 0.064(2) Uani 1 1 d . . .
H10 H 0.4257 0.9102 0.8391 0.077 Uiso 1 1 calc R . .
C12 C 0.3791(6) 0.8379(5) 1.0355(2) 0.066(2) Uani 1 1 d . . .
C13 C 0.3625(6) 0.8514(5) 0.7900(3) 0.069(2) Uani 1 1 d . . .
H13 H 0.4000 0.8741 0.7746 0.083 Uiso 1 1 calc R . .
C14 C 0.4388(6) 0.8784(5) 0.9171(3) 0.072(2) Uani 1 1 d . . .
H14 H 0.4930 0.8777 0.9060 0.086 Uiso 1 1 calc R . .
C15 C 0.2501(7) 0.9035(6) 0.6965(3) 0.078(2) Uani 1 1 d . . .
H15 H 0.3209 0.9076 0.7044 0.093 Uiso 1 1 calc R . .
C17 C 0.0846(8) 0.9521(6) 0.6615(3) 0.087(3) Uani 1 1 d . . .
H17 H 0.0440 0.9912 0.6468 0.104 Uiso 1 1 calc R . .
C18 C 0.4292(7) 0.7090(5) 1.0583(3) 0.076(2) Uani 1 1 d . A .
C19 C 0.0381(7) 0.8843(5) 0.6689(3) 0.078(2) Uani 1 1 d . A .
C21 C 0.2686(6) 0.7618(5) 1.0637(3) 0.072(2) Uani 1 1 d . A .
C22 C 0.2904(7) 0.8298(5) 1.0468(3) 0.074(2) Uani 1 1 d . . .
H22 H 0.2446 0.8707 1.0430 0.088 Uiso 1 1 calc R . .
C23 C 0.3394(7) 0.7037(6) 1.0691(3) 0.080(2) Uani 1 1 d . . .
H23 H 0.3263 0.6580 1.0806 0.096 Uiso 1 1 calc R . .
C24 C 0.1001(6) 0.8288(5) 0.6922(2) 0.069(2) Uani 1 1 d . . .
H24 H 0.0708 0.7843 0.6989 0.083 Uiso 1 1 calc R . .
C25 C -0.0778(7) 0.8715(7) 0.6510(3) 0.096(3) Uani 1 1 d U . .
C26 C 0.2633(6) 0.8699(5) 0.9110(3) 0.073(2) Uani 1 1 d . . .
H26 H 0.1962 0.8621 0.8956 0.088 Uiso 1 1 calc R . .
C27 C 0.2705(7) 0.7774(5) 0.7306(2) 0.073(2) Uani 1 1 d . . .
H27A H 0.2374 0.7275 0.7247 0.088 Uiso 1 1 calc R . .
H27B H 0.3349 0.7749 0.7241 0.088 Uiso 1 1 calc R . .
C28 C 0.4480(7) 0.7775(6) 1.0420(3) 0.080(2) Uani 1 1 d . . .
H28 H 0.5086 0.7834 1.0353 0.096 Uiso 1 1 calc R . .
C29 C 0.1730(8) 0.7547(6) 1.0772(4) 0.094(3) Uani 1 1 d . . .
C31 C 0.2826(6) 0.8877(5) 0.9500(3) 0.071(2) Uani 1 1 d . . .
H31 H 0.2286 0.8929 0.9611 0.085 Uiso 1 1 calc R . .
C38 C 0.3963(7) 0.9096(5) 1.0160(2) 0.079(2) Uani 1 1 d . . .
H38A H 0.3509 0.9494 1.0204 0.094 Uiso 1 1 calc R . .
H38B H 0.4661 0.9268 1.0277 0.094 Uiso 1 1 calc R . .
C39 C 0.5046(9) 0.6445(7) 1.0648(4) 0.110(3) Uani 1 1 d U . .
C40 C 0.1903(9) 0.9631(6) 0.6755(3) 0.092(3) Uani 1 1 d . . .
C46 C 0.0834(8) 0.7981(10) 1.0505(4) 0.148(6) Uani 1 1 d . A .
H46A H 0.0249 0.7916 1.0602 0.221 Uiso 1 1 calc R . .
H46B H 0.0684 0.7785 1.0237 0.221 Uiso 1 1 calc R . .
H46C H 0.1001 0.8519 1.0506 0.221 Uiso 1 1 calc R . .
C55 C 0.2385(13) 1.0373(8) 0.6668(4) 0.143(6) Uani 1 1 d . . .
C61 C 0.5730(14) 0.6408(12) 1.1078(5) 0.050(5) Uani 0.500(18) 1 d P A 1
H61A H 0.6361 0.6158 1.1084 0.075 Uiso 0.500(18) 1 calc PR A 1
H61B H 0.5391 0.6122 1.1238 0.075 Uiso 0.500(18) 1 calc PR A 1
H61C H 0.5868 0.6921 1.1183 0.075 Uiso 0.500(18) 1 calc PR A 1
C61' C 0.5956(14) 0.6698(11) 1.0950(6) 0.050(4) Uani 0.500(18) 1 d P A 1
H61D H 0.6375 0.6260 1.1057 0.075 Uiso 0.500(18) 1 calc PR A 1
H61E H 0.5764 0.6955 1.1161 0.075 Uiso 0.500(18) 1 calc PR A 1
H61F H 0.6332 0.7048 1.0833 0.075 Uiso 0.500(18) 1 calc PR A 1
C63 C 0.1593(16) 1.0963(8) 0.6450(6) 0.202(9) Uani 1 1 d . . .
H63A H 0.1343 1.0826 0.6172 0.303 Uiso 1 1 calc R . .
H63B H 0.1901 1.1464 0.6474 0.303 Uiso 1 1 calc R . .
H63C H 0.1035 1.0969 0.6566 0.303 Uiso 1 1 calc R . .
C64 C -0.1038(10) 0.7904(10) 0.6467(7) 0.193(9) Uani 1 1 d . A .
H64A H -0.0868 0.7667 0.6726 0.290 Uiso 1 1 calc R . .
H64B H -0.0661 0.7660 0.6307 0.290 Uiso 1 1 calc R . .
H64C H -0.1757 0.7849 0.6339 0.290 Uiso 1 1 calc R . .
C65 C 0.130(3) 0.670(3) 1.0712(9) 0.050(7) Uani 0.500(18) 1 d P A 1
H65A H 0.1816 0.6349 1.0859 0.075 Uiso 0.500(18) 1 calc PR A 1
H65B H 0.1115 0.6571 1.0433 0.075 Uiso 0.500(18) 1 calc PR A 1
H65C H 0.0710 0.6664 1.0807 0.075 Uiso 0.500(18) 1 calc PR A 1
C65' C 0.155(3) 0.672(2) 1.0866(9) 0.050(7) Uani 0.500(18) 1 d P A 2
H65D H 0.2040 0.6575 1.1113 0.075 Uiso 0.500(18) 1 calc PR A 2
H65E H 0.1628 0.6396 1.0654 0.075 Uiso 0.500(18) 1 calc PR A 2
H65F H 0.0874 0.6668 1.0891 0.075 Uiso 0.500(18) 1 calc PR A 2
C66 C -0.118(2) 0.8960(15) 0.6061(8) 0.050(6) Uani 0.500(18) 1 d P A 1
H66A H -0.1897 0.9068 0.5995 0.075 Uiso 0.500(18) 1 calc PR A 1
H66B H -0.1064 0.8549 0.5895 0.075 Uiso 0.500(18) 1 calc PR A 1
H66C H -0.0822 0.9413 0.6017 0.075 Uiso 0.500(18) 1 calc PR A 1
C66' C -0.112(2) 0.9236(14) 0.6187(8) 0.050(5) Uani 0.500(18) 1 d P A 2
H66D H -0.0684 0.9206 0.6017 0.075 Uiso 0.500(18) 1 calc PR A 2
H66E H -0.1114 0.9751 0.6289 0.075 Uiso 0.500(18) 1 calc PR A 2
H66F H -0.1808 0.9103 0.6036 0.075 Uiso 0.500(18) 1 calc PR A 2
C67 C -0.1286(10) 0.9090(11) 0.6795(6) 0.181(8) Uani 1 1 d . A .
H67A H -0.2013 0.9028 0.6694 0.272 Uiso 1 1 calc R . .
H67B H -0.1121 0.9629 0.6818 0.272 Uiso 1 1 calc R . .
H67C H -0.1046 0.8851 0.7053 0.272 Uiso 1 1 calc R . .
C68 C 0.3060(13) 1.0722(8) 0.7092(5) 0.160(6) Uani 1 1 d . . .
H68A H 0.2638 1.0779 0.7268 0.241 Uiso 1 1 calc R . .
H68B H 0.3327 1.1217 0.7049 0.241 Uiso 1 1 calc R . .
H68C H 0.3615 1.0379 0.7211 0.241 Uiso 1 1 calc R . .
C69 C 0.5260(16) 0.6242(11) 1.0295(5) 0.050(5) Uani 0.500(18) 1 d P A 1
H69A H 0.5312 0.6699 1.0147 0.075 Uiso 0.500(18) 1 calc PR A 1
H69B H 0.4721 0.5921 1.0137 0.075 Uiso 0.500(18) 1 calc PR A 1
H69C H 0.5895 0.5965 1.0357 0.075 Uiso 0.500(18) 1 calc PR A 1
C69' C 0.5752(16) 0.6476(12) 1.0367(6) 0.050(5) Uani 0.500(18) 1 d P A 2
H69D H 0.6021 0.5971 1.0347 0.075 Uiso 0.500(18) 1 calc PR A 2
H69E H 0.6305 0.6828 1.0475 0.075 Uiso 0.500(18) 1 calc PR A 2
H69F H 0.5364 0.6648 1.0106 0.075 Uiso 0.500(18) 1 calc PR A 2
C70 C 0.3143(14) 1.0183(8) 0.6422(5) 0.163(6) Uani 1 1 d . . .
H70A H 0.3523 0.9727 0.6529 0.244 Uiso 1 1 calc R . .
H70B H 0.3605 1.0607 0.6440 0.244 Uiso 1 1 calc R . .
H70C H 0.2768 1.0098 0.6148 0.244 Uiso 1 1 calc R . .
C71 C 0.4410(11) 0.5652(8) 1.0606(4) 0.050(5) Uani 0.500(18) 1 d P A 1
H71A H 0.4153 0.5515 1.0329 0.075 Uiso 0.500(18) 1 calc PR A 1
H71B H 0.3849 0.5719 1.0717 0.075 Uiso 0.500(18) 1 calc PR A 1
H71C H 0.4849 0.5249 1.0748 0.075 Uiso 0.500(18) 1 calc PR A 1
C71' C 0.4912(11) 0.5809(8) 1.0953(4) 0.050(5) Uani 0.500(18) 1 d P A 2
H71D H 0.4198 0.5729 1.0921 0.075 Uiso 0.500(18) 1 calc PR A 2
H71E H 0.5242 0.5977 1.1221 0.075 Uiso 0.500(18) 1 calc PR A 2
H71F H 0.5215 0.5335 1.0902 0.075 Uiso 0.500(18) 1 calc PR A 2
C72 C 0.1960(12) 0.7867(10) 1.1190(4) 0.151(6) Uani 1 1 d . A .
H72A H 0.2165 0.8396 1.1190 0.227 Uiso 1 1 calc R . .
H72B H 0.2502 0.7575 1.1366 0.227 Uiso 1 1 calc R . .
H72C H 0.1360 0.7833 1.1280 0.227 Uiso 1 1 calc R . .
O1 O 0.0124(4) 0.8430(4) 0.78702(18) 0.0831(17) Uani 1 1 d . . .
O2 O 0.0105(6) 0.6856(4) 0.7706(2) 0.111(2) Uani 1 1 d . . .
O3 O 0.1598(8) 0.6039(6) 0.7407(5) 0.184(6) Uani 1 1 d . . .
O4 O 0.3741(6) 0.6079(5) 0.7767(3) 0.123(3) Uani 1 1 d . . .
O5 O 0.5827(6) 0.7652(4) 0.8802(3) 0.111(2) Uani 1 1 d . . .
O6 O 0.6107(5) 0.9256(4) 0.8621(2) 0.111(2) Uani 1 1 d . . .
O7 O 0.4760(5) 1.0465(4) 0.8624(2) 0.096(2) Uani 1 1 d . . .
O8 O 0.2574(4) 1.0340(3) 0.8257(2) 0.0857(18) Uani 1 1 d . . .
O9 O -0.0949(5) 0.9889(5) 0.8972(2) 0.106(2) Uani 1 1 d . . .
O10 O 0.2613(8) 0.6535(5) 0.9120(3) 0.147(3) Uani 1 1 d . . .
C3 C 0.1696(6) 1.0049(5) 0.8306(3) 0.070(2) Uani 1 1 d . . .
C5 C 0.0432(6) 0.9062(5) 0.8113(2) 0.069(2) Uani 1 1 d . . .
C7 C 0.1278(6) 0.9438(5) 0.8067(3) 0.067(2) Uani 1 1 d . . .
H7 H 0.1570 0.9274 0.7871 0.081 Uiso 1 1 calc R . .
C11 C -0.0041(6) 0.9325(6) 0.8387(3) 0.077(2) Uani 1 1 d . . .
H11 H -0.0620 0.9078 0.8415 0.092 Uiso 1 1 calc R . .
C16 C 0.1226(7) 1.0315(5) 0.8584(3) 0.077(2) Uani 1 1 d . . .
H16 H 0.1493 1.0732 0.8748 0.093 Uiso 1 1 calc R . .
C20 C 0.0344(6) 0.9944(6) 0.8613(3) 0.078(2) Uani 1 1 d . . .
C30 C 0.6868(8) 0.8673(7) 0.8702(4) 0.117(4) Uani 1 1 d . . .
H30A H 0.7184 0.8626 0.8988 0.140 Uiso 1 1 calc R . .
H30B H 0.7394 0.8798 0.8575 0.140 Uiso 1 1 calc R . .
C32 C 0.4674(10) 0.6802(6) 0.8948(4) 0.100(3) Uani 1 1 d . . .
H32 H 0.4886 0.6976 0.9211 0.120 Uiso 1 1 calc R . .
C33 C 0.4834(7) 0.6816(5) 0.8281(4) 0.089(3) Uani 1 1 d . . .
H33 H 0.5148 0.6998 0.8095 0.107 Uiso 1 1 calc R . .
C34 C 0.5116(8) 0.7066(6) 0.8676(4) 0.092(3) Uani 1 1 d . . .
C35 C 0.3094(7) 1.0931(6) 0.8523(4) 0.100(3) Uani 1 1 d . . .
H35A H 0.3202 1.0767 0.8798 0.120 Uiso 1 1 calc R . .
H35B H 0.2685 1.1397 0.8480 0.120 Uiso 1 1 calc R . .
C36 C 0.3597(9) 0.6002(6) 0.8456(5) 0.107(4) Uani 1 1 d . . .
H36 H 0.3080 0.5635 0.8384 0.128 Uiso 1 1 calc R . .
C37 C 0.4049(8) 0.6274(6) 0.8184(5) 0.103(3) Uani 1 1 d . . .
C41 C 0.4075(8) 1.1084(5) 0.8451(4) 0.102(3) Uani 1 1 d . . .
H41A H 0.3990 1.1114 0.8166 0.122 Uiso 1 1 calc R . .
H41B H 0.4349 1.1571 0.8572 0.122 Uiso 1 1 calc R . .
C42 C -0.0582(7) 0.7907(6) 0.7962(3) 0.091(3) Uani 1 1 d . . .
H42A H -0.1212 0.8176 0.7951 0.110 Uiso 1 1 calc R . .
H42B H -0.0299 0.7707 0.8230 0.110 Uiso 1 1 calc R . .
C43 C 0.3909(10) 0.6271(7) 0.8830(5) 0.107(4) Uani 1 1 d . . .
C44 C 0.5713(8) 1.0547(7) 0.8547(4) 0.108(4) Uani 1 1 d . . .
H44A H 0.5983 1.1058 0.8628 0.130 Uiso 1 1 calc R . .
H44B H 0.5618 1.0499 0.8261 0.130 Uiso 1 1 calc R . .
C45 C -0.0794(8) 0.7276(6) 0.7678(4) 0.104(3) Uani 1 1 d . . .
H45A H -0.1305 0.6939 0.7732 0.124 Uiso 1 1 calc R . .
H45B H -0.1065 0.7478 0.7409 0.124 Uiso 1 1 calc R . .
C47 C 0.0278(10) 0.8238(10) 0.9351(4) 0.104(3) Uani 1 1 d . . .
C48 C 0.3365(12) 0.6000(8) 0.9131(5) 0.138(5) Uani 1 1 d . . .
H48A H 0.3068 0.5493 0.9059 0.166 Uiso 1 1 calc R . .
H48B H 0.3841 0.5972 0.9398 0.166 Uiso 1 1 calc R . .
C49 C -0.0185(10) 1.0320(8) 0.8896(5) 0.130(4) Uani 1 1 d . . .
H49A H 0.0325 1.0426 0.9148 0.156 Uiso 1 1 calc R . .
H49B H -0.0469 1.0810 0.8783 0.156 Uiso 1 1 calc R . .
C50 C 0.3222(11) 0.5416(6) 0.7626(5) 0.132(5) Uani 1 1 d . . .
H50A H 0.3038 0.5159 0.7843 0.159 Uiso 1 1 calc R . .
H50B H 0.3660 0.5073 0.7531 0.159 Uiso 1 1 calc R . .
C51 C 0.6441(8) 0.9973(6) 0.8757(4) 0.101(3) Uani 1 1 d . . .
H51A H 0.7102 1.0069 0.8715 0.122 Uiso 1 1 calc R . .
H51B H 0.6521 1.0005 0.9042 0.122 Uiso 1 1 calc R . .
C52 C -0.0074(10) 0.6179(8) 0.7482(5) 0.133(5) Uani 1 1 d . . .
H52A H -0.0498 0.6299 0.7215 0.159 Uiso 1 1 calc R . .
H52B H -0.0456 0.5828 0.7602 0.159 Uiso 1 1 calc R . .
C53 C -0.0135(10) 0.8813(10) 0.9356(4) 0.118(4) Uani 1 1 d . . .
C54 C 0.2292(10) 0.5576(7) 0.7300(5) 0.132(5) Uani 1 1 d . . .
H54A H 0.2485 0.5822 0.7083 0.158 Uiso 1 1 calc R . .
H54B H 0.1964 0.5091 0.7201 0.158 Uiso 1 1 calc R . .
C56 C 0.0805(19) 0.5806(8) 0.7454(6) 0.182(8) Uani 1 1 d . . .
H56A H 0.1019 0.5499 0.7696 0.219 Uiso 1 1 calc R . .
H56B H 0.0556 0.5439 0.7238 0.219 Uiso 1 1 calc R . .
C57 C 0.6343(9) 0.7932(7) 0.8535(4) 0.110(4) Uani 1 1 d . . .
H57A H 0.5862 0.8022 0.8274 0.132 Uiso 1 1 calc R . .
H57B H 0.6842 0.7556 0.8505 0.132 Uiso 1 1 calc R . .
C58 C 0.1364(13) 0.7006(10) 0.9372(4) 0.133(5) Uani 1 1 d . . .
C59 C 0.2066(14) 0.6365(9) 0.9400(5) 0.155(6) Uani 1 1 d . . .
H59A H 0.2528 0.6325 0.9668 0.187 Uiso 1 1 calc R . .
H59B H 0.1694 0.5884 0.9333 0.187 Uiso 1 1 calc R . .
C60 C -0.0671(10) 0.9550(9) 0.9353(4) 0.120(4) Uani 1 1 d . . .
H60A H -0.1279 0.9463 0.9437 0.144 Uiso 1 1 calc R . .
H60B H -0.0230 0.9901 0.9543 0.144 Uiso 1 1 calc R . .
C62 C 0.0798(11) 0.7579(11) 0.9359(4) 0.120(4) Uani 1 1 d . . .
P1 P 0.24753(19) 0.11919(16) 0.98461(8) 0.0877(8) Uani 1 1 d . . .
F1 F 0.1803(6) 0.0462(5) 0.9777(3) 0.170(3) Uani 1 1 d . . .
F2 F 0.1706(6) 0.1605(6) 1.0026(3) 0.164(3) Uani 1 1 d . . .
F3 F 0.3308(5) 0.0743(4) 0.96907(18) 0.118(2) Uani 1 1 d . . .
F4 F 0.3214(6) 0.1893(4) 0.9932(3) 0.143(3) Uani 1 1 d . . .
F5 F 0.3056(5) 0.0864(4) 1.02800(18) 0.120(2) Uani 1 1 d . . .
F6 F 0.1924(6) 0.1491(5) 0.9422(2) 0.145(3) Uani 1 1 d . . .
P2 P 0.5977(3) 0.81166(19) 0.72854(12) 0.1118(11) Uani 1 1 d . . .
F7 F 0.5068(9) 0.7863(8) 0.6908(3) 0.225(5) Uani 1 1 d . . .
F8 F 0.6328(14) 0.8707(7) 0.7044(5) 0.267(8) Uani 1 1 d . . .
F9 F 0.5302(9) 0.8727(6) 0.7398(5) 0.244(6) Uani 1 1 d . . .
F10 F 0.6841(7) 0.8434(10) 0.7601(4) 0.273(8) Uani 1 1 d . . .
F11 F 0.5437(12) 0.7580(8) 0.7508(4) 0.254(6) Uani 1 1 d . . .
F12 F 0.6611(9) 0.7515(8) 0.7147(5) 0.272(7) Uani 1 1 d . . .
O1W O 0.796(4) 0.573(3) 0.9847(10) 0.63(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C31 N1 C9 119.6(7) . . ?
C31 N1 C38 118.9(7) . . ?
C9 N1 C38 121.5(7) . . ?
C6 N2 C13 120.7(7) . . ?
C6 N2 C27 121.9(7) . . ?
C13 N2 C27 117.2(7) . . ?
C10 C1 C8 118.1(8) . . ?
C10 C1 C2 120.6(7) . . ?
C8 C1 C2 121.3(7) . . ?
C26 C2 C14 117.9(8) . . ?
C26 C2 C1 122.3(7) . . ?
C14 C2 C1 119.8(7) . . ?
C24 C4 C15 121.2(8) . . ?
C24 C4 C27 120.8(8) . . ?
C15 C4 C27 118.0(8) . . ?
N2 C6 C8 121.2(7) . . ?
N2 C6 H6 119.4 . . ?
C8 C6 H6 119.4 . . ?
C6 C8 C1 119.7(8) . . ?
C6 C8 H8 120.2 . . ?
C1 C8 H8 120.2 . . ?
N1 C9 C14 121.5(7) . . ?
N1 C9 H9 119.3 . . ?
C14 C9 H9 119.3 . . ?
C13 C10 C1 121.4(7) . . ?
C13 C10 H10 119.3 . . ?
C1 C10 H10 119.3 . . ?
C28 C12 C22 119.1(8) . . ?
C28 C12 C38 121.7(8) . . ?
C22 C12 C38 119.2(8) . . ?
C10 C13 N2 118.9(8) . . ?
C10 C13 H13 120.5 . . ?
N2 C13 H13 120.5 . . ?
C9 C14 C2 119.2(8) . . ?
C9 C14 H14 120.4 . . ?
C2 C14 H14 120.4 . . ?
C4 C15 C40 119.6(8) . . ?
C4 C15 H15 120.2 . . ?
C40 C15 H15 120.2 . . ?
C19 C17 C40 122.0(9) . . ?
C19 C17 H17 119.0 . . ?
C40 C17 H17 119.0 . . ?
C28 C18 C23 117.1(8) . . ?
C28 C18 C39 120.5(9) . . ?
C23 C18 C39 122.4(9) . . ?
C24 C19 C17 117.4(8) . . ?
C24 C19 C25 121.5(8) . . ?
C17 C19 C25 121.1(9) . . ?
C23 C21 C22 116.9(8) . . ?
C23 C21 C29 122.3(8) . . ?
C22 C21 C29 120.8(8) . . ?
C12 C22 C21 121.3(8) . . ?
C12 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C21 C23 C18 124.0(8) . . ?
C21 C23 H23 118.0 . . ?
C18 C23 H23 118.0 . . ?
C4 C24 C19 121.2(8) . . ?
C4 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C66' C25 C64 121.4(15) . . ?
C66' C25 C67 98.0(15) . . ?
C64 C25 C67 109.9(13) . . ?
C66' C25 C19 107.4(14) . . ?
C64 C25 C19 112.0(9) . . ?
C67 C25 C19 106.6(10) . . ?
C66' C25 C66 24.1(9) . . ?
C64 C25 C66 98.9(14) . . ?
C67 C25 C66 116.6(14) . . ?
C19 C25 C66 112.9(13) . . ?
C31 C26 C2 121.0(8) . . ?
C31 C26 H26 119.5 . . ?
C2 C26 H26 119.5 . . ?
N2 C27 C4 110.4(6) . . ?
N2 C27 H27A 109.6 . . ?
C4 C27 H27A 109.6 . . ?
N2 C27 H27B 109.6 . . ?
C4 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C18 C28 C12 121.7(8) . . ?
C18 C28 H28 119.2 . . ?
C12 C28 H28 119.2 . . ?
C65' C29 C72 98.2(15) . . ?
C65' C29 C46 117.1(16) . . ?
C72 C29 C46 108.7(11) . . ?
C65' C29 C21 110.7(19) . . ?
C72 C29 C21 108.2(9) . . ?
C46 C29 C21 112.7(9) . . ?
C65' C29 C65 20.4(13) . . ?
C72 C29 C65 116.1(16) . . ?
C46 C29 C65 100.3(16) . . ?
C21 C29 C65 110.9(18) . . ?
N1 C31 C26 120.7(8) . . ?
N1 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
N1 C38 C12 110.9(7) . . ?
N1 C38 H38A 109.5 . . ?
C12 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
C12 C38 H38B 109.5 . . ?
H38A C38 H38B 108.0 . . ?
C69 C39 C61' 111.5(15) . . ?
C69 C39 C18 111.6(11) . . ?
C61' C39 C18 107.1(12) . . ?
C69 C39 C61 129.5(14) . . ?
C61' C39 C61 30.8(7) . . ?
C18 C39 C61 112.4(12) . . ?
C69 C39 C69' 29.3(7) . . ?
C61' C39 C69' 83.7(14) . . ?
C18 C39 C69' 113.8(11) . . ?
C61 C39 C69' 107.8(13) . . ?
C69 C39 C71' 121.0(13) . . ?
C61' C39 C71' 87.8(12) . . ?
C18 C39 C71' 114.5(9) . . ?
C61 C39 C71' 57.6(10) . . ?
C69' C39 C71' 131.3(12) . . ?
C69 C39 C71 87.1(13) . . ?
C61' C39 C71 130.7(12) . . ?
C18 C39 C71 107.1(9) . . ?
C61 C39 C71 102.4(11) . . ?
C69' C39 C71 112.8(13) . . ?
C71' C39 C71 45.6(8) . . ?
C15 C40 C17 118.4(9) . . ?
C15 C40 C55 121.0(12) . . ?
C17 C40 C55 120.6(12) . . ?
C29 C46 H46A 109.5 . . ?
C29 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C29 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C55 C63 112.5(13) . . ?
C40 C55 C70 109.1(11) . . ?
C63 C55 C70 110.9(14) . . ?
C40 C55 C68 107.4(11) . . ?
C63 C55 C68 109.9(13) . . ?
C70 C55 C68 106.7(13) . . ?
C39 C61 H61A 109.5 . . ?
C39 C61 H61B 109.5 . . ?
C39 C61 H61C 109.5 . . ?
C39 C61' H61D 109.5 . . ?
C39 C61' H61E 109.5 . . ?
C39 C61' H61F 109.5 . . ?
C55 C63 H63A 109.5 . . ?
C55 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C55 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C25 C64 H64A 109.5 . . ?
C25 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C25 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C29 C65 H65A 109.5 . . ?
C29 C65 H65B 109.5 . . ?
C29 C65 H65C 109.5 . . ?
C29 C65' H65D 109.5 . . ?
C29 C65' H65E 109.5 . . ?
H65D C65' H65E 109.5 . . ?
C29 C65' H65F 109.5 . . ?
H65D C65' H65F 109.5 . . ?
H65E C65' H65F 109.5 . . ?
C25 C66 H66A 109.5 . . ?
C25 C66 H66B 109.5 . . ?
C25 C66 H66C 109.5 . . ?
C25 C66' H66D 109.5 . . ?
C25 C66' H66E 109.5 . . ?
H66D C66' H66E 109.5 . . ?
C25 C66' H66F 109.5 . . ?
H66D C66' H66F 109.5 . . ?
H66E C66' H66F 109.5 . . ?
C25 C67 H67A 109.5 . . ?
C25 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C25 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C55 C68 H68A 109.5 . . ?
C55 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C55 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C39 C69 H69A 109.5 . . ?
C39 C69 H69B 109.5 . . ?
C39 C69 H69C 109.5 . . ?
C39 C69' H69D 109.5 . . ?
C39 C69' H69E 109.5 . . ?
H69D C69' H69E 109.5 . . ?
C39 C69' H69F 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C55 C70 H70A 109.5 . . ?
C55 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C55 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C39 C71 H71A 109.5 . . ?
C39 C71 H71B 109.5 . . ?
C39 C71 H71C 109.5 . . ?
C39 C71' H71D 109.5 . . ?
C39 C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
C39 C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C29 C72 H72A 109.5 . . ?
C29 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C29 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C5 O1 C42 118.4(7) . . ?
C52 O2 C45 112.9(9) . . ?
C56 O3 C54 123.9(12) . . ?
C50 O4 C37 122.3(11) . . ?
C34 O5 C57 118.8(10) . . ?
C51 O6 C30 115.3(8) . . ?
C44 O7 C41 111.6(8) . . ?
C3 O8 C35 118.5(8) . . ?
C49 O9 C60 113.4(9) . . ?
C48 O10 C59 112.1(11) . . ?
O8 C3 C7 116.1(8) . . ?
O8 C3 C16 124.7(8) . . ?
C7 C3 C16 119.2(8) . . ?
C7 C5 C11 120.2(8) . . ?
C7 C5 O1 115.1(8) . . ?
C11 C5 O1 124.7(8) . . ?
C3 C7 C5 120.9(8) . . ?
C3 C7 H7 119.6 . . ?
C5 C7 H7 119.6 . . ?
C20 C11 C5 119.2(9) . . ?
C20 C11 H11 120.4 . . ?
C5 C11 H11 120.4 . . ?
C3 C16 C20 118.6(9) . . ?
C3 C16 H16 120.7 . . ?
C20 C16 H16 120.7 . . ?
C11 C20 C16 121.8(9) . . ?
C11 C20 C49 122.7(9) . . ?
C16 C20 C49 115.3(9) . . ?
O6 C30 C57 106.9(8) . . ?
O6 C30 H30A 110.3 . . ?
C57 C30 H30A 110.3 . . ?
O6 C30 H30B 110.3 . . ?
C57 C30 H30B 110.3 . . ?
H30A C30 H30B 108.6 . . ?
C34 C32 C43 118.5(13) . . ?
C34 C32 H32 120.7 . . ?
C43 C32 H32 120.7 . . ?
C34 C33 C37 115.3(12) . . ?
C34 C33 H33 122.3 . . ?
C37 C33 H33 122.3 . . ?
C32 C34 O5 116.3(12) . . ?
C32 C34 C33 122.8(11) . . ?
O5 C34 C33 120.8(12) . . ?
O8 C35 C41 109.2(9) . . ?
O8 C35 H35A 109.8 . . ?
C41 C35 H35A 109.8 . . ?
O8 C35 H35B 109.8 . . ?
C41 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
C43 C36 C37 118.7(13) . . ?
C43 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C36 C37 C33 122.4(13) . . ?
C36 C37 O4 124.7(11) . . ?
C33 C37 O4 112.8(13) . . ?
O7 C41 C35 108.1(8) . . ?
O7 C41 H41A 110.1 . . ?
C35 C41 H41A 110.1 . . ?
O7 C41 H41B 110.1 . . ?
C35 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
O1 C42 C45 110.0(8) . . ?
O1 C42 H42A 109.7 . . ?
C45 C42 H42A 109.7 . . ?
O1 C42 H42B 109.7 . . ?
C45 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C36 C43 C32 122.1(14) . . ?
C36 C43 C48 118.9(14) . . ?
C32 C43 C48 118.9(14) . . ?
O7 C44 C51 111.7(9) . . ?
O7 C44 H44A 109.3 . . ?
C51 C44 H44A 109.3 . . ?
O7 C44 H44B 109.3 . . ?
C51 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
O2 C45 C42 110.2(9) . . ?
O2 C45 H45A 109.6 . . ?
C42 C45 H45A 109.6 . . ?
O2 C45 H45B 109.6 . . ?
C42 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C53 C47 C62 177.3(16) . . ?
O10 C48 C43 106.2(10) . . ?
O10 C48 H48A 110.5 . . ?
C43 C48 H48A 110.5 . . ?
O10 C48 H48B 110.5 . . ?
C43 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?
O9 C49 C20 114.9(10) . . ?
O9 C49 H49A 108.6 . . ?
C20 C49 H49A 108.6 . . ?
O9 C49 H49B 108.6 . . ?
C20 C49 H49B 108.6 . . ?
H49A C49 H49B 107.5 . . ?
O4 C50 C54 111.4(10) . . ?
O4 C50 H50A 109.4 . . ?
C54 C50 H50A 109.4 . . ?
O4 C50 H50B 109.4 . . ?
C54 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
O6 C51 C44 109.7(9) . . ?
O6 C51 H51A 109.7 . . ?
C44 C51 H51A 109.7 . . ?
O6 C51 H51B 109.7 . . ?
C44 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
O2 C52 C56 114.6(11) . . ?
O2 C52 H52A 108.6 . . ?
C56 C52 H52A 108.6 . . ?
O2 C52 H52B 108.6 . . ?
C56 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C47 C53 C60 178.8(15) . . ?
O3 C54 C50 114.2(12) . . ?
O3 C54 H54A 108.7 . . ?
C50 C54 H54A 108.7 . . ?
O3 C54 H54B 108.7 . . ?
C50 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
O3 C56 C52 132.7(14) . . ?
O3 C56 H56A 104.0 . . ?
C52 C56 H56A 104.0 . . ?
O3 C56 H56B 104.0 . . ?
C52 C56 H56B 104.0 . . ?
H56A C56 H56B 105.5 . . ?
O5 C57 C30 108.2(10) . . ?
O5 C57 H57A 110.1 . . ?
C30 C57 H57A 110.1 . . ?
O5 C57 H57B 110.1 . . ?
C30 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
C62 C58 C59 177.0(17) . . ?
O10 C59 C58 105.3(11) . . ?
O10 C59 H59A 110.7 . . ?
C58 C59 H59A 110.7 . . ?
O10 C59 H59B 110.7 . . ?
C58 C59 H59B 110.7 . . ?
H59A C59 H59B 108.8 . . ?
O9 C60 C53 111.6(10) . . ?
O9 C60 H60A 109.3 . . ?
C53 C60 H60A 109.3 . . ?
O9 C60 H60B 109.3 . . ?
C53 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C58 C62 C47 174.1(14) . . ?
F1 P1 F6 91.2(5) . . ?
F1 P1 F2 90.0(6) . . ?
F6 P1 F2 91.8(5) . . ?
F1 P1 F4 176.1(5) . . ?
F6 P1 F4 91.9(5) . . ?
F2 P1 F4 92.3(5) . . ?
F1 P1 F3 89.9(5) . . ?
F6 P1 F3 92.1(4) . . ?
F2 P1 F3 176.1(4) . . ?
F4 P1 F3 87.7(4) . . ?
F1 P1 F5 88.1(5) . . ?
F6 P1 F5 178.6(4) . . ?
F2 P1 F5 89.5(4) . . ?
F4 P1 F5 88.7(4) . . ?
F3 P1 F5 86.6(3) . . ?
F10 P2 F8 81.1(10) . . ?
F10 P2 F12 94.9(7) . . ?
F8 P2 F12 89.2(9) . . ?
F10 P2 F9 87.9(7) . . ?
F8 P2 F9 89.2(8) . . ?
F12 P2 F9 176.5(9) . . ?
F10 P2 F11 104.4(10) . . ?
F8 P2 F11 170.1(10) . . ?
F12 P2 F11 98.4(10) . . ?
F9 P2 F11 82.9(8) . . ?
F10 P2 F7 172.4(10) . . ?
F8 P2 F7 91.3(9) . . ?
F12 P2 F7 85.9(8) . . ?
F9 P2 F7 91.1(8) . . ?
F11 P2 F7 82.9(7) . . ?
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
N1 C31 1.332(10) . ?
N1 C9 1.338(10) . ?
N1 C38 1.464(10) . ?
N2 C6 1.299(10) . ?
N2 C13 1.391(10) . ?
N2 C27 1.485(10) . ?
C1 C10 1.375(11) . ?
C1 C8 1.375(10) . ?
C1 C2 1.486(11) . ?
C2 C26 1.367(11) . ?
C2 C14 1.378(11) . ?
C4 C24 1.369(11) . ?
C4 C15 1.377(12) . ?
C4 C27 1.499(11) . ?
C6 C8 1.369(11) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.360(12) . ?
C9 H9 0.9300 . ?
C10 C13 1.336(11) . ?
C10 H10 0.9300 . ?
C12 C28 1.383(12) . ?
C12 C22 1.385(12) . ?
C12 C38 1.469(12) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C40 1.390(14) . ?
C15 H15 0.9300 . ?
C17 C19 1.395(13) . ?
C17 C40 1.399(14) . ?
C17 H17 0.9300 . ?
C18 C28 1.373(13) . ?
C18 C23 1.387(12) . ?
C18 C39 1.493(13) . ?
C19 C24 1.382(12) . ?
C19 C25 1.542(13) . ?
C21 C23 1.372(12) . ?
C21 C22 1.389(12) . ?
C21 C29 1.515(13) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C66' 1.42(3) . ?
C25 C64 1.448(19) . ?
C25 C67 1.511(17) . ?
C25 C66 1.56(3) . ?
C26 C31 1.346(12) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28 0.9300 . ?
C29 C65' 1.50(5) . ?
C29 C72 1.506(18) . ?
C29 C46 1.510(15) . ?
C29 C65 1.57(4) . ?
C31 H31 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C69 1.39(2) . ?
C39 C61' 1.45(2) . ?
C39 C61 1.53(2) . ?
C39 C69' 1.56(2) . ?
C39 C71' 1.581(17) . ?
C39 C71 1.611(18) . ?
C40 C55 1.516(15) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C55 C63 1.52(2) . ?
C55 C70 1.56(2) . ?
C55 C68 1.620(19) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C61' H61D 0.9600 . ?
C61' H61E 0.9600 . ?
C61' H61F 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C65' H65D 0.9600 . ?
C65' H65E 0.9600 . ?
C65' H65F 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66' H66D 0.9600 . ?
C66' H66E 0.9600 . ?
C66' H66F 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69' H69D 0.9600 . ?
C69' H69E 0.9600 . ?
C69' H69F 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C71' H71D 0.9600 . ?
C71' H71E 0.9600 . ?
C71' H71F 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
O1 C5 1.376(10) . ?
O1 C42 1.426(11) . ?
O2 C52 1.391(13) . ?
O2 C45 1.407(12) . ?
O3 C56 1.211(19) . ?
O3 C54 1.373(14) . ?
O4 C50 1.366(13) . ?
O4 C37 1.433(15) . ?
O5 C34 1.387(12) . ?
O5 C57 1.406(14) . ?
O6 C51 1.361(11) . ?
O6 C30 1.420(13) . ?
O7 C44 1.412(12) . ?
O7 C41 1.438(11) . ?
O8 C3 1.357(10) . ?
O8 C35 1.428(11) . ?
O9 C49 1.369(13) . ?
O9 C60 1.404(14) . ?
O10 C48 1.377(14) . ?
O10 C59 1.422(16) . ?
C3 C7 1.368(12) . ?
C3 C16 1.388(12) . ?
C5 C7 1.376(11) . ?
C5 C11 1.376(12) . ?
C7 H7 0.9300 . ?
C11 C20 1.345(12) . ?
C11 H11 0.9300 . ?
C16 C20 1.395(12) . ?
C16 H16 0.9300 . ?
C20 C49 1.530(14) . ?
C30 C57 1.506(15) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C32 C34 1.344(15) . ?
C32 C43 1.365(17) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(15) . ?
C33 C37 1.394(14) . ?
C33 H33 0.9300 . ?
C35 C41 1.457(14) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C43 1.336(16) . ?
C36 C37 1.359(17) . ?
C36 H36 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C45 1.449(14) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C48 1.526(18) . ?
C44 C51 1.451(15) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C47 C53 1.150(19) . ?
C47 C62 1.34(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C54 1.468(17) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C56 1.39(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C60 1.47(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C62 1.25(2) . ?
C58 C59 1.45(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
P1 F1 1.541(8) . ?
P1 F6 1.545(7) . ?
P1 F2 1.546(7) . ?
P1 F4 1.554(7) . ?
P1 F3 1.596(6) . ?
P1 F5 1.598(7) . ?
P2 F10 1.469(10) . ?
P2 F8 1.490(11) . ?
P2 F12 1.521(10) . ?
P2 F9 1.527(10) . ?
P2 F11 1.529(11) . ?
P2 F7 1.590(11) . ?
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
C10 C1 C2 C26 142.3(8) . . . . ?
C8 C1 C2 C26 -38.9(10) . . . . ?
C10 C1 C2 C14 -38.5(10) . . . . ?
C8 C1 C2 C14 140.3(8) . . . . ?
C13 N2 C6 C8 -1.1(11) . . . . ?
C27 N2 C6 C8 -176.2(7) . . . . ?
N2 C6 C8 C1 1.7(11) . . . . ?
C10 C1 C8 C6 -1.4(10) . . . . ?
C2 C1 C8 C6 179.8(7) . . . . ?
C31 N1 C9 C14 -1.6(12) . . . . ?
C38 N1 C9 C14 175.5(8) . . . . ?
C8 C1 C10 C13 0.6(11) . . . . ?
C2 C1 C10 C13 179.4(7) . . . . ?
C1 C10 C13 N2 -0.1(11) . . . . ?
C6 N2 C13 C10 0.3(11) . . . . ?
C27 N2 C13 C10 175.6(7) . . . . ?
N1 C9 C14 C2 -2.1(13) . . . . ?
C26 C2 C14 C9 4.1(12) . . . . ?
C1 C2 C14 C9 -175.1(7) . . . . ?
C24 C4 C15 C40 4.0(13) . . . . ?
C27 C4 C15 C40 -176.0(8) . . . . ?
C40 C17 C19 C24 2.7(14) . . . . ?
C40 C17 C19 C25 -176.4(9) . . . . ?
C28 C12 C22 C21 -1.4(12) . . . . ?
C38 C12 C22 C21 177.2(8) . . . . ?
C23 C21 C22 C12 0.7(13) . . . . ?
C29 C21 C22 C12 178.0(9) . . . . ?
C22 C21 C23 C18 -0.6(14) . . . . ?
C29 C21 C23 C18 -177.9(9) . . . . ?
C28 C18 C23 C21 1.3(14) . . . . ?
C39 C18 C23 C21 179.8(10) . . . . ?
C15 C4 C24 C19 0.5(13) . . . . ?
C27 C4 C24 C19 -179.5(8) . . . . ?
C17 C19 C24 C4 -3.8(13) . . . . ?
C25 C19 C24 C4 175.3(8) . . . . ?
C24 C19 C25 C66' -160.0(13) . . . . ?
C17 C19 C25 C66' 19.0(16) . . . . ?
C24 C19 C25 C64 -24.5(16) . . . . ?
C17 C19 C25 C64 154.6(13) . . . . ?
C24 C19 C25 C67 95.8(13) . . . . ?
C17 C19 C25 C67 -85.2(13) . . . . ?
C24 C19 C25 C66 -135.0(13) . . . . ?
C17 C19 C25 C66 44.1(16) . . . . ?
C14 C2 C26 C31 -2.5(12) . . . . ?
C1 C2 C26 C31 176.6(7) . . . . ?
C6 N2 C27 C4 97.4(8) . . . . ?
C13 N2 C27 C4 -77.8(8) . . . . ?
C24 C4 C27 N2 -94.2(9) . . . . ?
C15 C4 C27 N2 85.8(9) . . . . ?
C23 C18 C28 C12 -2.0(13) . . . . ?
C39 C18 C28 C12 179.5(9) . . . . ?
C22 C12 C28 C18 2.1(13) . . . . ?
C38 C12 C28 C18 -176.4(8) . . . . ?
C23 C21 C29 C65' -14.4(17) . . . . ?
C22 C21 C29 C65' 168.5(13) . . . . ?
C23 C21 C29 C72 92.1(12) . . . . ?
C22 C21 C29 C72 -85.0(12) . . . . ?
C23 C21 C29 C46 -147.7(11) . . . . ?
C22 C21 C29 C46 35.2(14) . . . . ?
C23 C21 C29 C65 -36.3(17) . . . . ?
C22 C21 C29 C65 146.6(13) . . . . ?
C9 N1 C31 C26 3.2(12) . . . . ?
C38 N1 C31 C26 -173.9(8) . . . . ?
C2 C26 C31 N1 -1.1(13) . . . . ?
C31 N1 C38 C12 70.9(10) . . . . ?
C9 N1 C38 C12 -106.2(9) . . . . ?
C28 C12 C38 N1 74.3(10) . . . . ?
C22 C12 C38 N1 -104.2(9) . . . . ?
C28 C18 C39 C69 -56.2(16) . . . . ?
C23 C18 C39 C69 125.4(13) . . . . ?
C28 C18 C39 C61' 66.1(15) . . . . ?
C23 C18 C39 C61' -112.3(13) . . . . ?
C28 C18 C39 C61 98.4(13) . . . . ?
C23 C18 C39 C61 -80.1(15) . . . . ?
C28 C18 C39 C69' -24.5(16) . . . . ?
C23 C18 C39 C69' 157.1(12) . . . . ?
C28 C18 C39 C71' 161.7(10) . . . . ?
C23 C18 C39 C71' -16.8(16) . . . . ?
C28 C18 C39 C71 -149.9(10) . . . . ?
C23 C18 C39 C71 31.6(14) . . . . ?
C4 C15 C40 C17 -5.0(13) . . . . ?
C4 C15 C40 C55 177.1(9) . . . . ?
C19 C17 C40 C15 1.6(14) . . . . ?
C19 C17 C40 C55 179.6(10) . . . . ?
C15 C40 C55 C63 -177.7(13) . . . . ?
C17 C40 C55 C63 4.5(17) . . . . ?
C15 C40 C55 C70 58.8(15) . . . . ?
C17 C40 C55 C70 -119.1(14) . . . . ?
C15 C40 C55 C68 -56.5(15) . . . . ?
C17 C40 C55 C68 125.6(12) . . . . ?
C35 O8 C3 C7 -174.3(7) . . . . ?
C35 O8 C3 C16 4.1(11) . . . . ?
C42 O1 C5 C7 165.4(7) . . . . ?
C42 O1 C5 C11 -14.6(12) . . . . ?
O8 C3 C7 C5 175.1(7) . . . . ?
C16 C3 C7 C5 -3.3(11) . . . . ?
C11 C5 C7 C3 3.7(12) . . . . ?
O1 C5 C7 C3 -176.4(7) . . . . ?
C7 C5 C11 C20 -1.1(12) . . . . ?
O1 C5 C11 C20 178.9(8) . . . . ?
O8 C3 C16 C20 -177.8(7) . . . . ?
C7 C3 C16 C20 0.5(12) . . . . ?
C5 C11 C20 C16 -1.7(13) . . . . ?
C5 C11 C20 C49 174.3(10) . . . . ?
C3 C16 C20 C11 2.0(13) . . . . ?
C3 C16 C20 C49 -174.3(9) . . . . ?
C51 O6 C30 C57 179.1(10) . . . . ?
C43 C32 C34 O5 174.6(8) . . . . ?
C43 C32 C34 C33 -0.8(14) . . . . ?
C57 O5 C34 C32 177.5(9) . . . . ?
C57 O5 C34 C33 -7.0(13) . . . . ?
C37 C33 C34 C32 0.7(13) . . . . ?
C37 C33 C34 O5 -174.5(8) . . . . ?
C3 O8 C35 C41 172.5(8) . . . . ?
C43 C36 C37 C33 0.8(15) . . . . ?
C43 C36 C37 O4 -175.2(9) . . . . ?
C34 C33 C37 C36 -0.7(13) . . . . ?
C34 C33 C37 O4 175.8(8) . . . . ?
C50 O4 C37 C36 -23.5(15) . . . . ?
C50 O4 C37 C33 160.1(10) . . . . ?
C44 O7 C41 C35 176.5(9) . . . . ?
O8 C35 C41 O7 -75.7(11) . . . . ?
C5 O1 C42 C45 -178.9(8) . . . . ?
C37 C36 C43 C32 -1.0(15) . . . . ?
C37 C36 C43 C48 176.8(9) . . . . ?
C34 C32 C43 C36 0.9(15) . . . . ?
C34 C32 C43 C48 -176.8(9) . . . . ?
C41 O7 C44 C51 173.7(9) . . . . ?
C52 O2 C45 C42 171.3(11) . . . . ?
O1 C42 C45 O2 62.6(12) . . . . ?
C59 O10 C48 C43 -177.8(13) . . . . ?
C36 C43 C48 O10 -93.2(13) . . . . ?
C32 C43 C48 O10 84.6(14) . . . . ?
C60 O9 C49 C20 105.3(13) . . . . ?
C11 C20 C49 O9 13.8(17) . . . . ?
C16 C20 C49 O9 -170.0(10) . . . . ?
C37 O4 C50 C54 127.9(13) . . . . ?
C30 O6 C51 C44 160.5(10) . . . . ?
O7 C44 C51 O6 63.8(13) . . . . ?
C45 O2 C52 C56 170.9(14) . . . . ?
C62 C47 C53 C60 137(58) . . . . ?
C56 O3 C54 C50 -106(2) . . . . ?
O4 C50 C54 O3 -61.1(17) . . . . ?
C54 O3 C56 C52 -165.2(19) . . . . ?
O2 C52 C56 O3 -41(3) . . . . ?
C34 O5 C57 C30 166.7(8) . . . . ?
O6 C30 C57 O5 -77.7(12) . . . . ?
C48 O10 C59 C58 175.8(13) . . . . ?
C62 C58 C59 O10 -76(31) . . . . ?
C49 O9 C60 C53 -84.9(12) . . . . ?
C47 C53 C60 O9 -13(72) . . . . ?
C59 C58 C62 C47 22(43) . . . . ?
C53 C47 C62 C58 -38(42) . . . . ?
