#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:08:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178422 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/43/4024317.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_4024317
loop_
_publ_author_name
'Kelong Zhu'
'Shijun Li'
'Feng Wang'
'Feihe Huang'
_publ_contact_author_address
;
 Department of Chemistry
 Zhejiang University
 Hangzhou 310027, P. R. China
;
_publ_contact_author_email       fhuang@zju.edu.cn
_publ_contact_author_fax         86-571-87953189
_publ_contact_author_name        'Feihe Huang'
_publ_contact_author_phone       86-571-87953189
_publ_section_title
;
Anion-Controlled Ion-Pair Recognition of Paraquat by a
Bis(m-phenylene)-32-crown-10 Derivative Heteroditopic Host
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1322
_journal_page_last               1328
_journal_paper_doi               10.1021/jo802683d
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C65 H88 F12 N6 O14 P2'
_chemical_formula_weight         1467.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.410(7)
_cell_angle_beta                 94.883(6)
_cell_angle_gamma                90.353(7)
_cell_formula_units_Z            2
_cell_length_a                   11.224(3)
_cell_length_b                   13.322(3)
_cell_length_c                   24.853(6)
_cell_measurement_reflns_used    799
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.707
_cell_measurement_theta_min      4.399
_cell_volume                     3699.0(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1619
_diffrn_reflns_av_sigmaI/netI    0.3204
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19726
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71143
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.756
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         13567
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.759
_refine_ls_R_factor_all          0.3018
_refine_ls_R_factor_gt           0.0968
_refine_ls_shift/su_max          0.150
_refine_ls_shift/su_mean         0.191
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1113P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2403
_refine_ls_wR_factor_ref         0.3331
_reflns_number_gt                5777
_reflns_number_total             13567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo802683d_si_001_1.cif
_cod_data_source_block           2-3a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4024317
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.6941(4) 0.2322(3) 0.13348(14) 0.1257(12) Uani 1 1 d . . .
P2 P 0.9429(3) 0.2979(2) 0.40074(13) 0.0968(9) Uani 1 1 d . . .
F1 F 0.5876(7) 0.2757(7) 0.1621(3) 0.216(4) Uani 1 1 d . . .
F2 F 0.6154(7) 0.1734(6) 0.0885(3) 0.190(3) Uani 1 1 d . . .
F3 F 0.6915(10) 0.3259(6) 0.0997(3) 0.238(5) Uani 1 1 d . . .
F4 F 0.8046(6) 0.1991(7) 0.1036(3) 0.201(4) Uani 1 1 d . . .
F5 F 0.7810(8) 0.2840(8) 0.1791(3) 0.235(4) Uani 1 1 d . . .
F6 F 0.6919(10) 0.1384(7) 0.1683(3) 0.246(5) Uani 1 1 d . . .
F7 F 1.0450(7) 0.2908(9) 0.3653(3) 0.246(5) Uani 1 1 d . . .
F8 F 0.9953(7) 0.4011(6) 0.4221(4) 0.231(4) Uani 1 1 d . . .
F9 F 0.8425(8) 0.3116(6) 0.4372(4) 0.246(5) Uani 1 1 d . . .
F10 F 1.0355(7) 0.2539(5) 0.4452(3) 0.183(3) Uani 1 1 d . . .
F11 F 0.8620(7) 0.3547(7) 0.3608(4) 0.223(4) Uani 1 1 d . . .
F12 F 0.8922(8) 0.1971(6) 0.3846(5) 0.268(6) Uani 1 1 d . . .
O1 O 0.3786(6) 0.1240(4) 0.5923(2) 0.0885(18) Uani 1 1 d . . .
O2 O 0.5742(7) -0.0069(4) 0.5849(3) 0.113(2) Uani 1 1 d . . .
O3 O 0.8058(8) 0.0245(5) 0.5595(3) 0.110(2) Uani 1 1 d . . .
O4 O 0.9285(5) 0.2084(5) 0.5897(2) 0.095(2) Uani 1 1 d . . .
O5 O 0.9523(5) 0.3257(4) 0.6848(2) 0.0865(18) Uani 1 1 d . . .
O6 O 0.8672(6) 0.3501(5) 0.8680(3) 0.101(2) Uani 1 1 d . . .
O7 O 0.6822(8) 0.2568(5) 0.9195(3) 0.123(3) Uani 1 1 d . . .
O8 O 0.4491(9) 0.3155(7) 0.9296(3) 0.145(3) Uani 1 1 d . . .
O9 O 0.3153(6) 0.4113(5) 0.8446(3) 0.105(2) Uani 1 1 d . . .
O10 O 0.3032(6) 0.3612(4) 0.7309(2) 0.0960(19) Uani 1 1 d . . .
O11 O 0.4526(6) 0.4009(4) 0.4691(2) 0.0688(17) Uani 1 1 d . . .
O12 O 0.7640(7) 0.7367(5) 0.8468(3) 0.105(2) Uani 1 1 d . . .
O13 O 0.5664(10) 0.1015(8) 0.7664(5) 0.228(5) Uiso 1 1 d D . .
O14 O 0.897(3) 0.032(3) 0.7490(19) 0.72(3) Uiso 1 1 d D . .
N1 N 0.2574(6) 0.4155(4) 0.4844(3) 0.0741(19) Uani 1 1 d . . .
H1 H 0.1850 0.4072 0.4705 0.089 Uiso 1 1 calc R . .
N2 N 0.3081(6) 0.3403(4) 0.4053(3) 0.0674(18) Uani 1 1 d . . .
H2A H 0.2319 0.3342 0.3985 0.081 Uiso 1 1 calc R . .
N3 N 0.9566(7) 0.7092(5) 0.8307(3) 0.099(3) Uani 1 1 d . . .
H3 H 1.0298 0.7152 0.8439 0.119 Uiso 1 1 calc R . .
N4 N 0.9143(7) 0.7965(6) 0.9071(3) 0.101(2) Uani 1 1 d . . .
H4A H 0.9908 0.7996 0.9134 0.121 Uiso 1 1 calc R . .
N5 N 0.5925(6) 0.4958(6) 0.8342(3) 0.0699(19) Uani 1 1 d . . .
N6 N 0.6435(5) 0.2738(5) 0.5771(3) 0.0577(16) Uani 1 1 d . . .
C1 C 0.2994(7) 0.3811(6) 0.5826(3) 0.065(2) Uani 1 1 d . . .
C2 C 0.2903(7) 0.4139(6) 0.6375(3) 0.069(2) Uani 1 1 d . . .
H2 H 0.2707 0.4797 0.6470 0.083 Uiso 1 1 calc R . .
C3 C 0.3121(7) 0.3433(7) 0.6754(4) 0.076(2) Uani 1 1 d . . .
C4 C 0.3389(7) 0.2455(6) 0.6637(3) 0.065(2) Uani 1 1 d . . .
H4 H 0.3515 0.1999 0.6909 0.078 Uiso 1 1 calc R . .
C5 C 0.3468(7) 0.2165(6) 0.6104(4) 0.066(2) Uani 1 1 d . . .
C6 C 0.3266(7) 0.2851(6) 0.5700(3) 0.065(2) Uani 1 1 d . . .
H6 H 0.3320 0.2646 0.5341 0.078 Uiso 1 1 calc R . .
C7 C 0.4092(9) 0.0489(6) 0.6295(4) 0.096(3) Uani 1 1 d . . .
H7A H 0.3385 0.0268 0.6457 0.115 Uiso 1 1 calc R . .
H7B H 0.4664 0.0757 0.6580 0.115 Uiso 1 1 calc R . .
C8 C 0.4629(11) -0.0381(6) 0.5996(4) 0.113(4) Uani 1 1 d . . .
H8A H 0.4723 -0.0950 0.6226 0.136 Uiso 1 1 calc R . .
H8B H 0.4111 -0.0582 0.5677 0.136 Uiso 1 1 calc R . .
C9 C 0.6328(12) -0.0760(6) 0.5562(4) 0.105(4) Uani 1 1 d . . .
H9A H 0.6079 -0.0699 0.5182 0.126 Uiso 1 1 calc R . .
H9B H 0.6088 -0.1423 0.5662 0.126 Uiso 1 1 calc R . .
C10 C 0.7548(13) -0.0690(9) 0.5631(5) 0.135(5) Uani 1 1 d . . .
H10A H 0.7870 -0.1139 0.5363 0.162 Uiso 1 1 calc R . .
H10B H 0.7805 -0.0938 0.5983 0.162 Uiso 1 1 calc R . .
C11 C 0.9236(13) 0.0316(9) 0.5723(6) 0.155(6) Uani 1 1 d . . .
H11A H 0.9617 -0.0200 0.5512 0.186 Uiso 1 1 calc R . .
H11B H 0.9390 0.0163 0.6100 0.186 Uiso 1 1 calc R . .
C12 C 0.9820(10) 0.1275(8) 0.5643(5) 0.120(4) Uani 1 1 d . . .
H12A H 1.0653 0.1244 0.5782 0.144 Uiso 1 1 calc R . .
H12B H 0.9799 0.1383 0.5259 0.144 Uiso 1 1 calc R . .
C13 C 1.0047(8) 0.2954(7) 0.5965(4) 0.091(3) Uani 1 1 d . . .
H13A H 1.0100 0.3253 0.5618 0.110 Uiso 1 1 calc R . .
H13B H 1.0845 0.2759 0.6100 0.110 Uiso 1 1 calc R . .
C14 C 0.9584(8) 0.3685(6) 0.6341(3) 0.082(3) Uani 1 1 d . . .
H14A H 1.0102 0.4274 0.6380 0.099 Uiso 1 1 calc R . .
H14B H 0.8794 0.3893 0.6203 0.099 Uiso 1 1 calc R . .
C15 C 0.9346(7) 0.3886(7) 0.7291(4) 0.074(2) Uani 1 1 d . . .
C16 C 0.9388(7) 0.4935(6) 0.7305(3) 0.073(2) Uani 1 1 d . . .
H16 H 0.9500 0.5273 0.6993 0.088 Uiso 1 1 calc R . .
C17 C 0.9261(8) 0.5468(7) 0.7786(4) 0.077(3) Uani 1 1 d . . .
C18 C 0.9043(8) 0.4966(7) 0.8243(4) 0.081(3) Uani 1 1 d . . .
H18 H 0.8966 0.5321 0.8568 0.097 Uiso 1 1 calc R . .
C19 C 0.8941(8) 0.3934(8) 0.8211(4) 0.080(3) Uani 1 1 d . . .
C20 C 0.9121(7) 0.3373(6) 0.7749(4) 0.077(2) Uani 1 1 d . . .
H20 H 0.9095 0.2674 0.7742 0.093 Uiso 1 1 calc R . .
C21 C 0.8499(9) 0.2437(7) 0.8676(4) 0.102(3) Uani 1 1 d . . .
H21A H 0.9254 0.2099 0.8643 0.122 Uiso 1 1 calc R . .
H21B H 0.7947 0.2220 0.8371 0.122 Uiso 1 1 calc R . .
C22 C 0.8004(12) 0.2183(8) 0.9195(4) 0.120(4) Uani 1 1 d . . .
H22A H 0.7989 0.1460 0.9227 0.144 Uiso 1 1 calc R . .
H22B H 0.8504 0.2477 0.9499 0.144 Uiso 1 1 calc R . .
C23 C 0.6249(12) 0.2345(10) 0.9648(4) 0.139(4) Uani 1 1 d . . .
H23A H 0.5977 0.1651 0.9612 0.167 Uiso 1 1 calc R . .
H23B H 0.6821 0.2410 0.9963 0.167 Uiso 1 1 calc R . .
C24 C 0.5280(15) 0.2953(10) 0.9733(5) 0.157(5) Uani 1 1 d . . .
H24A H 0.4829 0.2644 1.0000 0.188 Uiso 1 1 calc R . .
H24B H 0.5587 0.3590 0.9893 0.188 Uiso 1 1 calc R . .
C25 C 0.3420(14) 0.3568(11) 0.9325(6) 0.165(6) Uani 1 1 d . . .
H25A H 0.3563 0.4204 0.9525 0.198 Uiso 1 1 calc R . .
H25B H 0.2997 0.3145 0.9556 0.198 Uiso 1 1 calc R . .
C26 C 0.2602(11) 0.3768(11) 0.8894(5) 0.160(5) Uani 1 1 d . . .
H26A H 0.2147 0.3162 0.8784 0.192 Uiso 1 1 calc R . .
H26B H 0.2048 0.4272 0.9010 0.192 Uiso 1 1 calc R . .
C27 C 0.2248(9) 0.4451(8) 0.8052(4) 0.109(3) Uani 1 1 d . . .
H27A H 0.1952 0.5096 0.8174 0.131 Uiso 1 1 calc R . .
H27B H 0.1584 0.3977 0.8017 0.131 Uiso 1 1 calc R . .
C28 C 0.2728(8) 0.4548(7) 0.7516(3) 0.084(3) Uani 1 1 d . . .
H28A H 0.2129 0.4847 0.7269 0.101 Uiso 1 1 calc R . .
H28B H 0.3427 0.4985 0.7554 0.101 Uiso 1 1 calc R . .
C29 C 0.2808(8) 0.4578(5) 0.5388(3) 0.078(3) Uani 1 1 d . . .
H29A H 0.2143 0.5004 0.5470 0.094 Uiso 1 1 calc R . .
H29B H 0.3516 0.5003 0.5402 0.094 Uiso 1 1 calc R . .
C30 C 0.3511(10) 0.3883(6) 0.4549(3) 0.059(2) Uani 1 1 d . . .
C31 C 0.3821(9) 0.3015(5) 0.3658(3) 0.059(2) Uani 1 1 d . . .
C32 C 0.3205(8) 0.2471(6) 0.3224(4) 0.073(2) Uani 1 1 d . . .
H32 H 0.2385 0.2364 0.3219 0.088 Uiso 1 1 calc R . .
C33 C 0.3822(12) 0.2097(7) 0.2803(4) 0.097(3) Uani 1 1 d . . .
H33 H 0.3413 0.1735 0.2516 0.116 Uiso 1 1 calc R . .
C34 C 0.5044(12) 0.2255(7) 0.2804(4) 0.100(3) Uani 1 1 d . . .
H34 H 0.5460 0.2014 0.2518 0.120 Uiso 1 1 calc R . .
C35 C 0.5637(8) 0.2792(6) 0.3249(4) 0.082(3) Uani 1 1 d . . .
H35 H 0.6462 0.2886 0.3267 0.098 Uiso 1 1 calc R . .
C36 C 0.5006(8) 0.3173(5) 0.3653(3) 0.065(2) Uani 1 1 d . . .
H36 H 0.5406 0.3556 0.3934 0.078 Uiso 1 1 calc R . .
C37 C 0.9305(9) 0.6607(6) 0.7787(4) 0.095(3) Uani 1 1 d . . .
H37A H 0.9907 0.6807 0.7553 0.114 Uiso 1 1 calc R . .
H37B H 0.8540 0.6844 0.7633 0.114 Uiso 1 1 calc R . .
C38 C 0.8697(12) 0.7456(7) 0.8595(4) 0.088(3) Uani 1 1 d . . .
C39 C 0.8462(13) 0.8437(7) 0.9462(4) 0.096(3) Uani 1 1 d . . .
C40 C 0.9066(14) 0.8800(10) 0.9933(6) 0.185(6) Uani 1 1 d . . .
H40 H 0.9890 0.8728 0.9988 0.222 Uiso 1 1 calc R . .
C41 C 0.841(2) 0.9295(16) 1.0343(7) 0.212(9) Uani 1 1 d . . .
H41 H 0.8808 0.9472 1.0678 0.255 Uiso 1 1 calc R . .
C42 C 0.730(2) 0.9496(15) 1.0252(10) 0.191(9) Uani 1 1 d . . .
H42 H 0.6901 0.9909 1.0489 0.229 Uiso 1 1 calc R . .
C43 C 0.6751(15) 0.9095(11) 0.9817(7) 0.161(6) Uani 1 1 d . . .
H43 H 0.5926 0.9170 0.9765 0.194 Uiso 1 1 calc R . .
C44 C 0.7292(13) 0.8576(8) 0.9434(5) 0.116(4) Uani 1 1 d . . .
H44 H 0.6826 0.8303 0.9135 0.139 Uiso 1 1 calc R . .
C45 C 0.5900(7) 0.3518(6) 0.7756(3) 0.073(2) Uani 1 1 d . . .
H45 H 0.5821 0.2824 0.7707 0.088 Uiso 1 1 calc R . .
C46 C 0.5794(7) 0.3952(7) 0.8249(4) 0.077(3) Uani 1 1 d . . .
H46 H 0.5626 0.3552 0.8532 0.093 Uiso 1 1 calc R . .
C47 C 0.6120(7) 0.5539(6) 0.7922(4) 0.080(3) Uani 1 1 d . . .
H47 H 0.6197 0.6231 0.7981 0.097 Uiso 1 1 calc R . .
C48 C 0.6206(7) 0.5120(6) 0.7405(3) 0.065(2) Uani 1 1 d . . .
H48 H 0.6316 0.5532 0.7120 0.078 Uiso 1 1 calc R . .
C49 C 0.6127(6) 0.4086(5) 0.7316(3) 0.054(2) Uani 1 1 d . . .
C50 C 0.6254(6) 0.3620(5) 0.6778(3) 0.055(2) Uani 1 1 d . . .
C51 C 0.5940(6) 0.4133(5) 0.6305(3) 0.061(2) Uani 1 1 d . . .
H51 H 0.5662 0.4788 0.6328 0.073 Uiso 1 1 calc R . .
C52 C 0.6045(7) 0.3670(6) 0.5817(3) 0.063(2) Uani 1 1 d . . .
H52 H 0.5837 0.4016 0.5506 0.076 Uiso 1 1 calc R . .
C53 C 0.6755(7) 0.2221(6) 0.6211(3) 0.065(2) Uani 1 1 d . . .
H53 H 0.7053 0.1574 0.6176 0.078 Uiso 1 1 calc R . .
C54 C 0.6638(7) 0.2652(5) 0.6710(3) 0.058(2) Uani 1 1 d . . .
H54 H 0.6825 0.2279 0.7013 0.070 Uiso 1 1 calc R . .
C55 C 0.5857(9) 0.5423(6) 0.8881(3) 0.098(3) Uani 1 1 d . . .
H55A H 0.5035 0.5463 0.8960 0.147 Uiso 1 1 calc R . .
H55B H 0.6199 0.6087 0.8894 0.147 Uiso 1 1 calc R . .
H55C H 0.6291 0.5026 0.9144 0.147 Uiso 1 1 calc R . .
C56 C 0.6505(8) 0.2271(6) 0.5218(3) 0.083(3) Uani 1 1 d . . .
H56A H 0.7251 0.2453 0.5085 0.125 Uiso 1 1 calc R . .
H56B H 0.5856 0.2505 0.4981 0.125 Uiso 1 1 calc R . .
H56C H 0.6453 0.1553 0.5234 0.125 Uiso 1 1 calc R . .
C57 C 0.6022(14) 0.0020(11) 0.8382(7) 0.236(7) Uiso 1 1 d D . .
H57A H 0.6784 0.0027 0.8233 0.354 Uiso 1 1 calc R . .
H57B H 0.5689 -0.0647 0.8344 0.354 Uiso 1 1 calc R . .
H57C H 0.6123 0.0227 0.8758 0.354 Uiso 1 1 calc R . .
C58 C 0.5162(15) 0.0756(11) 0.8074(6) 0.190(6) Uiso 1 1 d D . .
C59 C 0.4000(16) 0.1094(13) 0.8208(8) 0.281(9) Uiso 1 1 d D . .
H59A H 0.3391 0.0730 0.7984 0.421 Uiso 1 1 calc R . .
H59B H 0.3928 0.1799 0.8149 0.421 Uiso 1 1 calc R . .
H59C H 0.3909 0.0977 0.8581 0.421 Uiso 1 1 calc R . .
C60 C 1.037(3) 0.064(3) 0.7830(13) 0.408(16) Uiso 1 1 d D . .
C61 C 0.953(4) -0.025(3) 0.776(2) 0.47(5) Uiso 1 1 d D . .
C62 C 1.054(4) -0.026(3) 0.7388(18) 0.56(2) Uiso 1 1 d D . .
C63 C 0.1277(18) 0.5130(18) 0.0093(10) 0.403(15) Uiso 1 1 d D . .
H63A H 0.2074 0.5004 -0.0016 0.483 Uiso 1 1 calc R . .
H63B H 0.1354 0.5490 0.0442 0.483 Uiso 1 1 calc R . .
C64 C 0.0676(15) 0.4222(12) 0.0134(6) 0.207(6) Uiso 1 1 d D . .
H64A H 0.1148 0.3824 0.0390 0.249 Uiso 1 1 calc R . .
H64B H 0.0652 0.3864 -0.0215 0.249 Uiso 1 1 calc R . .
C65 C -0.061(2) 0.4263(16) 0.0306(9) 0.333(11) Uiso 1 1 d D . .
H65A H -0.0949 0.3593 0.0305 0.400 Uiso 1 1 calc R . .
H65B H -0.0616 0.4573 0.0666 0.400 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
F3 P1 F6 177.8(6) . . ?
F3 P1 F1 88.3(5) . . ?
F6 P1 F1 89.6(5) . . ?
F3 P1 F4 86.7(5) . . ?
F6 P1 F4 95.4(6) . . ?
F1 P1 F4 174.4(6) . . ?
F3 P1 F2 91.0(5) . . ?
F6 P1 F2 88.6(5) . . ?
F1 P1 F2 94.9(5) . . ?
F4 P1 F2 87.6(4) . . ?
F3 P1 F5 92.1(6) . . ?
F6 P1 F5 88.5(6) . . ?
F1 P1 F5 88.8(5) . . ?
F4 P1 F5 88.9(5) . . ?
F2 P1 F5 175.2(6) . . ?
F12 P2 F7 95.6(6) . . ?
F12 P2 F9 87.9(6) . . ?
F7 P2 F9 176.5(6) . . ?
F12 P2 F11 95.9(6) . . ?
F7 P2 F11 94.8(5) . . ?
F9 P2 F11 84.5(5) . . ?
F12 P2 F8 175.6(7) . . ?
F7 P2 F8 87.2(6) . . ?
F9 P2 F8 89.3(5) . . ?
F11 P2 F8 87.2(5) . . ?
F12 P2 F10 92.4(5) . . ?
F7 P2 F10 84.5(4) . . ?
F9 P2 F10 95.8(5) . . ?
F11 P2 F10 171.7(5) . . ?
F8 P2 F10 84.6(4) . . ?
C5 O1 C7 120.0(6) . . ?
C9 O2 C8 115.1(8) . . ?
C11 O3 C10 116.3(10) . . ?
C12 O4 C13 112.6(7) . . ?
C15 O5 C14 118.5(7) . . ?
C19 O6 C21 118.8(7) . . ?
C23 O7 C22 114.1(9) . . ?
C25 O8 C24 125.3(11) . . ?
C26 O9 C27 109.2(8) . . ?
C28 O10 C3 121.3(7) . . ?
C30 N1 C29 119.9(7) . . ?
C30 N1 H1 120.0 . . ?
C29 N1 H1 120.1 . . ?
C30 N2 C31 124.5(7) . . ?
C30 N2 H2A 117.7 . . ?
C31 N2 H2A 117.8 . . ?
C38 N3 C37 121.5(9) . . ?
C38 N3 H3 119.1 . . ?
C37 N3 H3 119.4 . . ?
C39 N4 C38 126.5(10) . . ?
C39 N4 H4A 116.7 . . ?
C38 N4 H4A 116.8 . . ?
C46 N5 C47 118.8(7) . . ?
C46 N5 C55 121.4(7) . . ?
C47 N5 C55 119.8(7) . . ?
C52 N6 C53 120.8(7) . . ?
C52 N6 C56 118.5(7) . . ?
C53 N6 C56 120.7(6) . . ?
C6 C1 C2 120.6(8) . . ?
C6 C1 C29 120.9(7) . . ?
C2 C1 C29 118.5(7) . . ?
C3 C2 C1 116.2(7) . . ?
C3 C2 H2 121.9 . . ?
C1 C2 H2 121.9 . . ?
C2 C3 C4 124.3(8) . . ?
C2 C3 O10 124.0(8) . . ?
C4 C3 O10 111.6(9) . . ?
C3 C4 C5 117.8(8) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.0 . . ?
O1 C5 C4 125.2(8) . . ?
O1 C5 C6 114.2(7) . . ?
C4 C5 C6 120.6(7) . . ?
C1 C6 C5 120.4(7) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.8 . . ?
O1 C7 C8 108.5(7) . . ?
O1 C7 H7A 110.1 . . ?
C8 C7 H7A 110.0 . . ?
O1 C7 H7B 109.9 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
O2 C8 C7 107.8(8) . . ?
O2 C8 H8A 110.1 . . ?
C7 C8 H8A 110.2 . . ?
O2 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.5 . . ?
O2 C9 C10 115.2(10) . . ?
O2 C9 H9A 108.5 . . ?
C10 C9 H9A 108.3 . . ?
O2 C9 H9B 108.5 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 O3 117.4(11) . . ?
C9 C10 H10A 108.1 . . ?
O3 C10 H10A 108.0 . . ?
C9 C10 H10B 107.9 . . ?
O3 C10 H10B 107.9 . . ?
H10A C10 H10B 107.3 . . ?
O3 C11 C12 117.6(12) . . ?
O3 C11 H11A 107.9 . . ?
C12 C11 H11A 108.0 . . ?
O3 C11 H11B 107.9 . . ?
C12 C11 H11B 107.8 . . ?
H11A C11 H11B 107.3 . . ?
O4 C12 C11 112.8(8) . . ?
O4 C12 H12A 109.1 . . ?
C11 C12 H12A 109.3 . . ?
O4 C12 H12B 109.0 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.8 . . ?
O4 C13 C14 110.5(7) . . ?
O4 C13 H13A 109.5 . . ?
C14 C13 H13A 109.6 . . ?
O4 C13 H13B 109.5 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.1 . . ?
O5 C14 C13 109.6(7) . . ?
O5 C14 H14A 109.6 . . ?
C13 C14 H14A 109.5 . . ?
O5 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.2 . . ?
O5 C15 C20 113.4(8) . . ?
O5 C15 C16 125.8(9) . . ?
C20 C15 C16 120.8(8) . . ?
C17 C16 C15 119.5(8) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 120.1(8) . . ?
C18 C17 C37 121.7(8) . . ?
C16 C17 C37 118.2(9) . . ?
C17 C18 C19 119.3(8) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.5 . . ?
C18 C19 O6 115.3(9) . . ?
C18 C19 C20 122.4(9) . . ?
O6 C19 C20 122.3(9) . . ?
C15 C20 C19 117.7(8) . . ?
C15 C20 H20 121.2 . . ?
C19 C20 H20 121.0 . . ?
O6 C21 C22 108.2(8) . . ?
O6 C21 H21A 110.3 . . ?
C22 C21 H21A 109.8 . . ?
O6 C21 H21B 109.9 . . ?
C22 C21 H21B 110.2 . . ?
H21A C21 H21B 108.4 . . ?
O7 C22 C21 108.6(9) . . ?
O7 C22 H22A 109.8 . . ?
C21 C22 H22A 110.1 . . ?
O7 C22 H22B 110.1 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 O7 114.0(11) . . ?
C24 C23 H23A 109.1 . . ?
O7 C23 H23A 108.6 . . ?
C24 C23 H23B 108.5 . . ?
O7 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
O8 C24 C23 118.4(12) . . ?
O8 C24 H24A 107.4 . . ?
C23 C24 H24A 107.5 . . ?
O8 C24 H24B 108.1 . . ?
C23 C24 H24B 107.9 . . ?
H24A C24 H24B 107.0 . . ?
O8 C25 C26 126.5(13) . . ?
O8 C25 H25A 105.9 . . ?
C26 C25 H25A 105.8 . . ?
O8 C25 H25B 105.6 . . ?
C26 C25 H25B 105.4 . . ?
H25A C25 H25B 106.1 . . ?
O9 C26 C25 112.7(11) . . ?
O9 C26 H26A 108.9 . . ?
C25 C26 H26A 109.3 . . ?
O9 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
O9 C27 C28 111.3(8) . . ?
O9 C27 H27A 109.5 . . ?
C28 C27 H27A 109.7 . . ?
O9 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 108.0 . . ?
O10 C28 C27 110.0(8) . . ?
O10 C28 H28A 109.9 . . ?
C27 C28 H28A 109.6 . . ?
O10 C28 H28B 109.5 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
N1 C29 C1 115.0(6) . . ?
N1 C29 H29A 108.6 . . ?
C1 C29 H29A 108.6 . . ?
N1 C29 H29B 108.5 . . ?
C1 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
O11 C30 N1 125.3(8) . . ?
O11 C30 N2 124.4(8) . . ?
N1 C30 N2 110.3(9) . . ?
C36 C31 C32 119.2(8) . . ?
C36 C31 N2 126.2(8) . . ?
C32 C31 N2 114.5(8) . . ?
C33 C32 C31 119.7(9) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.7(10) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 118.1(9) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 121.0 . . ?
C36 C35 C34 120.1(9) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C31 C36 C35 122.1(9) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 119.0 . . ?
N3 C37 C17 114.7(8) . . ?
N3 C37 H37A 108.4 . . ?
C17 C37 H37A 108.5 . . ?
N3 C37 H37B 108.7 . . ?
C17 C37 H37B 108.7 . . ?
H37A C37 H37B 107.5 . . ?
O12 C38 N3 125.3(10) . . ?
O12 C38 N4 122.2(11) . . ?
N3 C38 N4 112.5(11) . . ?
C44 C39 C40 114.6(12) . . ?
C44 C39 N4 128.1(11) . . ?
C40 C39 N4 117.4(14) . . ?
C39 C40 C41 119.5(16) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 121(2) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 117(2) . . ?
C41 C42 H42 122.3 . . ?
C43 C42 H42 121.1 . . ?
C42 C43 C44 125(2) . . ?
C42 C43 H43 118.0 . . ?
C44 C43 H43 117.5 . . ?
C39 C44 C43 122.8(14) . . ?
C39 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C46 C45 C49 121.5(7) . . ?
C46 C45 H45 119.4 . . ?
C49 C45 H45 119.1 . . ?
N5 C46 C45 121.5(8) . . ?
N5 C46 H46 119.4 . . ?
C45 C46 H46 119.1 . . ?
N5 C47 C48 121.3(7) . . ?
N5 C47 H47 119.3 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C49 119.8(7) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C45 C49 C48 117.0(7) . . ?
C45 C49 C50 122.0(7) . . ?
C48 C49 C50 121.0(7) . . ?
C54 C50 C51 116.5(7) . . ?
C54 C50 C49 122.0(7) . . ?
C51 C50 C49 121.5(7) . . ?
C52 C51 C50 119.7(7) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.1 . . ?
N6 C52 C51 121.6(7) . . ?
N6 C52 H52 119.3 . . ?
C51 C52 H52 119.1 . . ?
N6 C53 C54 119.4(7) . . ?
N6 C53 H53 120.4 . . ?
C54 C53 H53 120.3 . . ?
C53 C54 C50 122.0(7) . . ?
C53 C54 H54 119.1 . . ?
C50 C54 H54 118.9 . . ?
N5 C55 H55A 109.4 . . ?
N5 C55 H55B 109.3 . . ?
H55A C55 H55B 109.5 . . ?
N5 C55 H55C 109.6 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 H56A 109.4 . . ?
N6 C56 H56B 109.6 . . ?
H56A C56 H56B 109.5 . . ?
N6 C56 H56C 109.4 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O13 C58 C59 124.5(17) . . ?
O13 C58 C57 107.0(15) . . ?
C59 C58 C57 128.5(15) . . ?
C58 C59 H59A 109.8 . . ?
C58 C59 H59B 109.3 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.4 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O14 C61 C62 92(3) . . ?
O14 C61 C60 80(3) . . ?
C62 C61 C60 64(2) . . ?
C64 C63 C65 109.3(19) . 2_565 ?
C64 C63 H63A 110.1 . . ?
C65 C63 H63A 110.5 2_565 . ?
C64 C63 H63B 109.3 . . ?
C65 C63 H63B 109.3 2_565 . ?
H63A C63 H63B 108.3 . . ?
C63 C64 C65 117.7(18) . . ?
C63 C64 H64A 108.4 . . ?
C65 C64 H64A 107.7 . . ?
C63 C64 H64B 107.5 . . ?
C65 C64 H64B 107.9 . . ?
H64A C64 H64B 107.3 . . ?
C63 C65 C64 105.5(14) 2_565 . ?
C63 C65 H65A 110.7 2_565 . ?
C64 C65 H65A 111.2 . . ?
C63 C65 H65B 110.0 2_565 . ?
C64 C65 H65B 110.6 . . ?
H65A C65 H65B 108.8 . . ?
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 1.532(8) . ?
P1 F6 1.551(9) . ?
P1 F1 1.546(7) . ?
P1 F4 1.555(7) . ?
P1 F2 1.546(7) . ?
P1 F5 1.565(8) . ?
P2 F12 1.481(7) . ?
P2 F7 1.506(7) . ?
P2 F9 1.513(7) . ?
P2 F11 1.516(7) . ?
P2 F8 1.546(8) . ?
P2 F10 1.584(7) . ?
O1 C5 1.355(8) . ?
O1 C7 1.414(9) . ?
O2 C9 1.349(9) . ?
O2 C8 1.397(10) . ?
O3 C11 1.334(12) . ?
O3 C10 1.378(11) . ?
O4 C12 1.392(9) . ?
O4 C13 1.432(9) . ?
O5 C15 1.383(9) . ?
O5 C14 1.411(9) . ?
O6 C19 1.377(9) . ?
O6 C21 1.428(9) . ?
O7 C23 1.386(10) . ?
O7 C22 1.425(11) . ?
O8 C25 1.331(12) . ?
O8 C24 1.378(13) . ?
O9 C26 1.409(12) . ?
O9 C27 1.437(10) . ?
O10 C28 1.385(8) . ?
O10 C3 1.402(9) . ?
O11 C30 1.172(9) . ?
O12 C38 1.206(11) . ?
O13 C58 1.265(13) . ?
O14 C61 1.19(2) . ?
N1 C30 1.374(9) . ?
N1 C29 1.446(9) . ?
N1 H1 0.8600 . ?
N2 C30 1.411(9) . ?
N2 C31 1.423(9) . ?
N2 H2A 0.8600 . ?
N3 C38 1.339(12) . ?
N3 C37 1.428(10) . ?
N3 H3 0.8600 . ?
N4 C39 1.416(12) . ?
N4 C38 1.393(11) . ?
N4 H4A 0.8600 . ?
N5 C46 1.355(9) . ?
N5 C47 1.357(9) . ?
N5 C55 1.461(8) . ?
N6 C52 1.324(8) . ?
N6 C53 1.342(8) . ?
N6 C56 1.491(8) . ?
C1 C6 1.346(9) . ?
C1 C2 1.428(10) . ?
C1 C29 1.527(10) . ?
C2 C3 1.367(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(10) . ?
C4 C5 1.373(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.507(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.367(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.461(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.451(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.392(10) . ?
C15 C16 1.397(10) . ?
C16 C17 1.384(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(11) . ?
C17 C37 1.518(10) . ?
C18 C19 1.377(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.497(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.385(13) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.386(15) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.490(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C31 C36 1.347(10) . ?
C31 C32 1.402(10) . ?
C32 C33 1.380(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.407(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.360(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C39 C44 1.323(13) . ?
C39 C40 1.370(15) . ?
C40 C41 1.444(19) . ?
C40 H40 0.9300 . ?
C41 C42 1.29(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.291(19) . ?
C42 H42 0.9300 . ?
C43 C44 1.342(14) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.348(10) . ?
C45 C49 1.395(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.389(10) . ?
C47 H47 0.9300 . ?
C48 C49 1.388(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.468(9) . ?
C50 C54 1.372(9) . ?
C50 C51 1.405(9) . ?
C51 C52 1.353(9) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.360(9) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.558(14) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.443(14) . ?
C59 H59A 0.9601 . ?
C59 H59B 0.9601 . ?
C59 H59C 0.9601 . ?
C60 C61 1.51(2) . ?
C61 C62 1.53(2) . ?
C63 C64 1.393(16) . ?
C63 C65 1.468(16) 2_565 ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.537(15) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C63 1.468(16) 2_565 ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
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
C6 C1 C2 C3 0.7(12) . . . . ?
C29 C1 C2 C3 -177.6(7) . . . . ?
C1 C2 C3 C4 -1.3(13) . . . . ?
C1 C2 C3 O10 -177.7(7) . . . . ?
C28 O10 C3 C2 -1.1(12) . . . . ?
C28 O10 C3 C4 -177.9(7) . . . . ?
C2 C3 C4 C5 1.3(13) . . . . ?
O10 C3 C4 C5 178.1(7) . . . . ?
C7 O1 C5 C4 -1.4(12) . . . . ?
C7 O1 C5 C6 175.9(7) . . . . ?
C3 C4 C5 O1 176.4(7) . . . . ?
C3 C4 C5 C6 -0.7(12) . . . . ?
C2 C1 C6 C5 -0.2(12) . . . . ?
C29 C1 C6 C5 178.1(7) . . . . ?
O1 C5 C6 C1 -177.2(7) . . . . ?
C4 C5 C6 C1 0.2(12) . . . . ?
C5 O1 C7 C8 -169.2(8) . . . . ?
C9 O2 C8 C7 -178.2(8) . . . . ?
O1 C7 C8 O2 69.4(11) . . . . ?
C8 O2 C9 C10 -150.3(11) . . . . ?
O2 C9 C10 O3 -48.0(16) . . . . ?
C11 O3 C10 C9 172.8(12) . . . . ?
C10 O3 C11 C12 174.6(10) . . . . ?
C13 O4 C12 C11 161.8(10) . . . . ?
O3 C11 C12 O4 53.4(16) . . . . ?
C12 O4 C13 C14 -166.1(8) . . . . ?
C15 O5 C14 C13 166.7(7) . . . . ?
O4 C13 C14 O5 60.1(9) . . . . ?
C14 O5 C15 C20 170.9(7) . . . . ?
C14 O5 C15 C16 -9.8(12) . . . . ?
O5 C15 C16 C17 -176.3(7) . . . . ?
C20 C15 C16 C17 3.1(13) . . . . ?
C15 C16 C17 C18 -2.8(13) . . . . ?
C15 C16 C17 C37 -179.7(8) . . . . ?
C16 C17 C18 C19 -0.7(13) . . . . ?
C37 C17 C18 C19 176.1(8) . . . . ?
C17 C18 C19 O6 -177.3(8) . . . . ?
C17 C18 C19 C20 4.1(14) . . . . ?
C21 O6 C19 C18 177.3(8) . . . . ?
C21 O6 C19 C20 -4.1(13) . . . . ?
O5 C15 C20 C19 179.6(7) . . . . ?
C16 C15 C20 C19 0.2(13) . . . . ?
C18 C19 C20 C15 -3.8(13) . . . . ?
O6 C19 C20 C15 177.7(8) . . . . ?
C19 O6 C21 C22 -169.8(8) . . . . ?
C23 O7 C22 C21 177.7(9) . . . . ?
O6 C21 C22 O7 68.1(11) . . . . ?
C22 O7 C23 C24 161.4(12) . . . . ?
C25 O8 C24 C23 167.3(13) . . . . ?
O7 C23 C24 O8 44.0(19) . . . . ?
C24 O8 C25 C26 -179.1(15) . . . . ?
C27 O9 C26 C25 -171.1(12) . . . . ?
O8 C25 C26 O9 -38(2) . . . . ?
C26 O9 C27 C28 -163.9(9) . . . . ?
C3 O10 C28 C27 158.4(8) . . . . ?
O9 C27 C28 O10 65.6(10) . . . . ?
C30 N1 C29 C1 -85.1(8) . . . . ?
C6 C1 C29 N1 18.5(11) . . . . ?
C2 C1 C29 N1 -163.1(7) . . . . ?
C29 N1 C30 O11 -3.9(11) . . . . ?
C29 N1 C30 N2 174.5(6) . . . . ?
C31 N2 C30 O11 -0.4(12) . . . . ?
C31 N2 C30 N1 -178.9(6) . . . . ?
C30 N2 C31 C36 -10.9(11) . . . . ?
C30 N2 C31 C32 173.2(6) . . . . ?
C36 C31 C32 C33 0.9(11) . . . . ?
N2 C31 C32 C33 177.1(7) . . . . ?
C31 C32 C33 C34 -0.2(13) . . . . ?
C32 C33 C34 C35 1.1(14) . . . . ?
C33 C34 C35 C36 -2.6(13) . . . . ?
C32 C31 C36 C35 -2.4(12) . . . . ?
N2 C31 C36 C35 -178.2(7) . . . . ?
C34 C35 C36 C31 3.3(12) . . . . ?
C38 N3 C37 C17 -97.5(10) . . . . ?
C18 C17 C37 N3 22.9(13) . . . . ?
C16 C17 C37 N3 -160.2(8) . . . . ?
C37 N3 C38 O12 4.5(16) . . . . ?
C37 N3 C38 N4 -175.5(8) . . . . ?
C39 N4 C38 O12 -0.1(16) . . . . ?
C39 N4 C38 N3 179.9(8) . . . . ?
C38 N4 C39 C44 -7.1(17) . . . . ?
C38 N4 C39 C40 172.7(10) . . . . ?
C44 C39 C40 C41 -1(2) . . . . ?
N4 C39 C40 C41 179.5(13) . . . . ?
C39 C40 C41 C42 -7(3) . . . . ?
C40 C41 C42 C43 11(4) . . . . ?
C41 C42 C43 C44 -7(3) . . . . ?
C40 C39 C44 C43 4.6(18) . . . . ?
N4 C39 C44 C43 -175.5(10) . . . . ?
C42 C43 C44 C39 -1(2) . . . . ?
C47 N5 C46 C45 2.7(12) . . . . ?
C55 N5 C46 C45 -177.5(8) . . . . ?
C49 C45 C46 N5 -1.3(13) . . . . ?
C46 N5 C47 C48 -1.1(12) . . . . ?
C55 N5 C47 C48 179.1(7) . . . . ?
N5 C47 C48 C49 -1.8(12) . . . . ?
C46 C45 C49 C48 -1.6(12) . . . . ?
C46 C45 C49 C50 179.5(7) . . . . ?
C47 C48 C49 C45 3.2(11) . . . . ?
C47 C48 C49 C50 -178.0(7) . . . . ?
C45 C49 C50 C54 -27.0(11) . . . . ?
C48 C49 C50 C54 154.2(7) . . . . ?
C45 C49 C50 C51 150.4(7) . . . . ?
C48 C49 C50 C51 -28.4(11) . . . . ?
C54 C50 C51 C52 -1.0(10) . . . . ?
C49 C50 C51 C52 -178.5(7) . . . . ?
C53 N6 C52 C51 -0.7(11) . . . . ?
C56 N6 C52 C51 178.9(7) . . . . ?
C50 C51 C52 N6 0.2(11) . . . . ?
C52 N6 C53 C54 2.1(11) . . . . ?
C56 N6 C53 C54 -177.5(7) . . . . ?
N6 C53 C54 C50 -3.0(12) . . . . ?
C51 C50 C54 C53 2.4(11) . . . . ?
C49 C50 C54 C53 179.9(7) . . . . ?
C65 C63 C64 C65 -60(3) 2_565 . . . ?
C63 C64 C65 C63 58(3) . . . 2_565 ?
