#------------------------------------------------------------------------------
#$Date: 2016-01-01 09:53:26 +0200 (Fri, 01 Jan 2016) $
#$Revision: 171854 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/82/7118204.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_7118204
loop_
_publ_author_name
'Han, Ying'
'Meng, Zheng'
'Chen, Chuan-Feng'
_publ_section_title
;
 Acid/base controllable complexation of a triptycene-derived
 macrotricyclic host and protonated 4,4'-bipyridinium/pyridinium salts.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              590
_journal_page_last               593
_journal_paper_doi               10.1039/c5cc08166a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C68 H76 O16, 2(C11 H10 N), 2(F6 P)'
_chemical_formula_sum            'C90 H96 F12 N2 O16 P2'
_chemical_formula_weight         1751.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-09-28 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                104.60(3)
_cell_angle_beta                 96.36(3)
_cell_angle_gamma                107.93(3)
_cell_formula_units_Z            2
_cell_length_a                   13.799(3)
_cell_length_b                   15.700(3)
_cell_length_c                   22.416(5)
_cell_measurement_reflns_used    14235
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4507
_cell_measurement_theta_min      1.4303
_cell_volume                     4377(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution
;
'SHELXT (Sheldrick, 2014)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 12.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 270.0000
                 XTD: 40.1988
              2theta: -19.7696
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 12.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 40.1988
              2theta: -19.7696
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0123
_diffrn_orient_matrix_UB_12      0.0649
_diffrn_orient_matrix_UB_13      0.0411
_diffrn_orient_matrix_UB_21      -0.0571
_diffrn_orient_matrix_UB_22      0.0335
_diffrn_orient_matrix_UB_23      -0.0235
_diffrn_orient_matrix_UB_31      -0.0362
_diffrn_orient_matrix_UB_32      -0.0126
_diffrn_orient_matrix_UB_33      0.0273
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.1211
_diffrn_reflns_laue_measured_fraction_full 0.987
_diffrn_reflns_laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32892
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.199
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_min         0.959
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       rod
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.673
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1103
_refine_ls_number_reflns         15564
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.707
_refine_ls_R_factor_all          0.2537
_refine_ls_R_factor_gt           0.1931
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3720
_refine_ls_wR_factor_ref         0.4032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9340
_reflns_number_total             15564
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc08166a2.cif
_cod_data_source_block           mx3807a_sq
_cod_original_cell_volume        4376.8(18)
_cod_database_code               7118204
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_diffrn_number_total             19551
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F6 = P1-F1 = P1-F3 = P1-F2 = P1-F4 = P1-F5
 1.55 with sigma of 0.01
 F6-F4
 2.2 with sigma of 0.02
 F2-F1
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C7, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C42, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(P1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C57(H57A,H57B), C58(H58A,H58B),
  C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,
 H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B),
 C68(H68A,H68B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C20(H20),
 C36(H36), C39(H39), C45(H45), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53),
  N1(H1), C69(H69), C70(H70), C72(H72), C73(H73), C75(H75), C76(H76), C77(H77),
 C78(H78), C79(H79), N2(H2A), C80(H80), C81(H81), C83(H83), C84(H84), C86(H86),
 C87(H87), C88(H88), C89(H89), C90(H90)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.3896(5) -0.4273(5) 0.3404(4) 0.115(3) Uani 1 1 d . .
O2 O 0.4446(5) -0.3028(4) 0.2853(4) 0.089(2) Uani 1 1 d . .
O3 O 0.6574(5) -0.1820(5) 0.2815(3) 0.098(2) Uani 1 1 d . .
O4 O 0.8409(5) -0.0186(5) 0.2919(3) 0.0839(19) Uani 1 1 d . .
O5 O 0.1104(5) -0.0642(4) 0.5756(3) 0.0754(18) Uani 1 1 d . .
O6 O 0.1647(4) 0.0522(4) 0.5148(3) 0.0705(17) Uani 1 1 d . .
O7 O 0.2681(4) 0.2597(4) 0.5582(3) 0.0724(17) Uani 1 1 d . .
O8 O 0.4323(5) 0.4479(5) 0.5964(4) 0.096(2) Uani 1 1 d . .
C1 C 0.3227(7) -0.3774(6) 0.3366(5) 0.075(3) Uani 1 1 d . .
C2 C 0.2379(6) -0.3864(6) 0.3625(5) 0.073(3) Uani 1 1 d . .
H2 H 0.2199 -0.4297 0.3847 0.087 Uiso 1 1 calc R .
C3 C 0.1773(6) -0.3325(6) 0.3568(4) 0.062(2) Uani 1 1 d . .
C4 C 0.2030(6) -0.2679(6) 0.3224(4) 0.063(2) Uani 1 1 d . .
C5 C 0.2920(6) -0.2559(6) 0.2959(4) 0.064(2) Uani 1 1 d . .
H5 H 0.3103 -0.2134 0.2731 0.077 Uiso 1 1 calc R .
C6 C 0.3528(6) -0.3117(6) 0.3054(4) 0.067(3) Uani 1 1 d . .
C7 C 0.1312(6) -0.2097(6) 0.3194(4) 0.063(2) Uani 1 1 d . U
C8 C 0.1276(6) -0.1667(6) 0.3908(4) 0.061(2) Uani 1 1 d . .
C9 C 0.1040(6) -0.2284(6) 0.4248(5) 0.059(2) Uani 1 1 d . .
C10 C 0.0801(6) -0.3311(6) 0.3838(5) 0.075(3) Uani 1 1 d . .
C11 C -0.0051(7) -0.3494(7) 0.3286(5) 0.079(3) Uani 1 1 d . .
C12 C -0.1011(6) -0.4218(6) 0.3067(5) 0.091(4) Uani 1 1 d . .
H12 H -0.1199 -0.4663 0.3280 0.110 Uiso 1 1 calc R .
C13 C -0.1693(8) -0.4290(10) 0.2538(6) 0.116(5) Uani 1 1 d . .
H13 H -0.2327 -0.4784 0.2397 0.139 Uiso 1 1 calc R .
C14 C -0.1433(8) -0.3625(9) 0.2216(6) 0.103(4) Uani 1 1 d . .
H14 H -0.1909 -0.3645 0.1880 0.124 Uiso 1 1 calc R .
C15 C -0.0441(7) -0.2923(7) 0.2407(4) 0.087(3) Uani 1 1 d . U
H15 H -0.0232 -0.2505 0.2177 0.105 Uiso 1 1 calc R .
C16 C 0.0208(6) -0.2859(7) 0.2927(4) 0.068(3) Uani 1 1 d . U
C17 C 0.0977(6) -0.1997(5) 0.4861(4) 0.060(2) Uani 1 1 d . .
H17 H 0.0808 -0.2423 0.5089 0.072 Uiso 1 1 calc R .
C18 C 0.1174(6) -0.1036(7) 0.5142(4) 0.063(2) Uani 1 1 d . .
C19 C 0.1445(6) -0.0396(6) 0.4825(4) 0.055(2) Uani 1 1 d . .
C20 C 0.1507(6) -0.0701(6) 0.4191(4) 0.065(2) Uani 1 1 d . .
H20 H 0.1696 -0.0277 0.3964 0.078 Uiso 1 1 calc R .
C21 C 0.0493(7) -0.4009(6) 0.4216(5) 0.086(3) Uani 1 1 d . .
H21A H 0.0323 -0.4637 0.3944 0.130 Uiso 1 1 calc GR .
H21B H -0.0100 -0.3953 0.4386 0.130 Uiso 1 1 calc GR .
H21C H 0.1064 -0.3874 0.4553 0.130 Uiso 1 1 calc GR .
C22 C 0.1609(7) -0.1407(6) 0.2834(4) 0.076(3) Uani 1 1 d . U
H22A H 0.2289 -0.0954 0.3034 0.113 Uiso 1 1 calc GR .
H22B H 0.1113 -0.1093 0.2827 0.113 Uiso 1 1 calc GR .
H22C H 0.1617 -0.1731 0.2411 0.113 Uiso 1 1 calc GR .
C23 C 0.3809(10) -0.4903(7) 0.3678(8) 0.167(7) Uani 1 1 d . .
H23A H 0.3198 -0.5446 0.3450 0.200 Uiso 1 1 calc R .
H23B H 0.3699 -0.4665 0.4099 0.200 Uiso 1 1 calc R .
C24 C 0.4766(7) -0.2416(7) 0.2517(5) 0.081(3) Uani 1 1 d . .
H24A H 0.4861 -0.1785 0.2771 0.098 Uiso 1 1 calc R .
H24B H 0.4235 -0.2582 0.2144 0.098 Uiso 1 1 calc R .
C25 C 0.5747(7) -0.2437(8) 0.2330(5) 0.104(4) Uani 1 1 d . .
H25A H 0.5765 -0.3068 0.2244 0.125 Uiso 1 1 calc R .
H25B H 0.5801 -0.2252 0.1950 0.125 Uiso 1 1 calc R .
C26 C 0.7556(7) -0.1861(8) 0.2703(5) 0.099(4) Uani 1 1 d . .
H26A H 0.7588 -0.1902 0.2267 0.119 Uiso 1 1 calc R .
H26B H 0.7642 -0.2417 0.2780 0.119 Uiso 1 1 calc R .
C27 C 0.8411(8) -0.1006(8) 0.3126(5) 0.099(4) Uani 1 1 d . .
H27A H 0.8310 -0.0902 0.3556 0.119 Uiso 1 1 calc R .
H27B H 0.9075 -0.1092 0.3112 0.119 Uiso 1 1 calc R .
C28 C 0.9297(7) 0.0646(8) 0.3225(5) 0.096(4) Uani 1 1 d . .
H28A H 0.9450 0.1011 0.2934 0.116 Uiso 1 1 calc R .
H28B H 0.9893 0.0465 0.3324 0.116 Uiso 1 1 calc R .
C29 C 0.0849(7) -0.1267(8) 0.6169(5) 0.099(4) Uani 1 1 d . .
H29A H 0.1412 -0.1493 0.6258 0.119 Uiso 1 1 calc R .
H29B H 0.0217 -0.1802 0.5968 0.119 Uiso 1 1 calc R .
C30 C 0.1640(7) 0.1167(6) 0.4781(4) 0.065(2) Uani 1 1 d . .
H30A H 0.1023 0.0902 0.4448 0.078 Uiso 1 1 calc R .
H30B H 0.2248 0.1285 0.4592 0.078 Uiso 1 1 calc R .
C31 C 0.1648(7) 0.2056(7) 0.5222(5) 0.088(3) Uani 1 1 d . .
H31A H 0.1409 0.2417 0.4985 0.105 Uiso 1 1 calc R .
H31B H 0.1179 0.1913 0.5503 0.105 Uiso 1 1 calc R .
C32 C 0.2675(7) 0.3418(7) 0.6042(5) 0.089(3) Uani 1 1 d . .
H32A H 0.2263 0.3236 0.6343 0.107 Uiso 1 1 calc R .
H32B H 0.2371 0.3778 0.5837 0.107 Uiso 1 1 calc R .
C33 C 0.3798(8) 0.4012(7) 0.6381(5) 0.095(3) Uani 1 1 d . .
H33A H 0.3805 0.4475 0.6762 0.114 Uiso 1 1 calc R .
H33B H 0.4154 0.3614 0.6496 0.114 Uiso 1 1 calc R .
C34 C 0.5282(7) 0.5203(7) 0.6275(6) 0.104(4) Uani 1 1 d . .
H34A H 0.5220 0.5502 0.6697 0.125 Uiso 1 1 calc R .
H34B H 0.5408 0.5672 0.6054 0.125 Uiso 1 1 calc R .
O9 O 1.0428(3) 1.3693(3) 0.9995(3) 0.0549(14) Uani 1 1 d . .
O10 O 1.1023(4) 1.4380(3) 1.1210(3) 0.0566(14) Uani 1 1 d . .
O11 O 1.3922(4) 1.0060(4) 1.1112(3) 0.0583(14) Uani 1 1 d . .
O12 O 1.3455(4) 0.8594(4) 1.1668(3) 0.0791(18) Uani 1 1 d . .
O13 O 1.1621(4) 0.7165(4) 1.0814(3) 0.0632(15) Uani 1 1 d . .
O14 O 1.3455(4) 0.9504(3) 0.9921(2) 0.0481(13) Uani 1 1 d . .
O15 O 1.2439(3) 0.7622(3) 0.9055(3) 0.0564(15) Uani 1 1 d . .
O16 O 1.0728(4) 0.6031(4) 0.8214(3) 0.0647(16) Uani 1 1 d . .
C35 C 1.1369(5) 1.3635(4) 1.0257(4) 0.0433(18) Uani 1 1 d . .
C36 C 1.1939(5) 1.3216(4) 0.9890(4) 0.0451(18) Uani 1 1 d . .
H36 H 1.1729 1.2981 0.9454 0.054 Uiso 1 1 calc R .
C37 C 1.2859(5) 1.3159(4) 1.0207(4) 0.0408(18) Uani 1 1 d . .
C38 C 1.3159(5) 1.3488(4) 1.0858(4) 0.0439(19) Uani 1 1 d . .
C39 C 1.2550(5) 1.3914(4) 1.1203(4) 0.049(2) Uani 1 1 d . .
H39 H 1.2751 1.4150 1.1639 0.059 Uiso 1 1 calc R .
C40 C 1.1663(5) 1.3989(5) 1.0909(4) 0.047(2) Uani 1 1 d . .
C41 C 1.4158(5) 1.3359(5) 1.1126(4) 0.0477(19) Uani 1 1 d . .
C42 C 1.3948(5) 1.2297(5) 1.0835(3) 0.0368(16) Uani 1 1 d . U
C43 C 1.3692(5) 1.1999(4) 1.0189(3) 0.0366(16) Uani 1 1 d . U
C44 C 1.3622(5) 1.2738(4) 0.9868(3) 0.0421(18) Uani 1 1 d . .
C45 C 1.3518(5) 1.1049(5) 0.9857(4) 0.0473(19) Uani 1 1 d . .
H45 H 1.3359 1.0843 0.9419 0.057 Uiso 1 1 calc R .
C46 C 1.3588(5) 1.0429(5) 1.0194(4) 0.0468(19) Uani 1 1 d . .
C47 C 1.3856(5) 1.0741(5) 1.0855(4) 0.048(2) Uani 1 1 d . .
C48 C 1.4022(5) 1.1681(5) 1.1169(4) 0.052(2) Uani 1 1 d . .
H48 H 1.4184 1.1894 1.1606 0.062 Uiso 1 1 calc R .
C49 C 1.4670(5) 1.3517(4) 1.0119(3) 0.0416(18) Uani 1 1 d . .
C50 C 1.5311(5) 1.3889(5) 0.9746(4) 0.0476(19) Uani 1 1 d . .
H50 H 1.5118 1.3651 0.9310 0.057 Uiso 1 1 calc R .
C51 C 1.6256(5) 1.4630(5) 1.0034(4) 0.0452(19) Uani 1 1 d . .
H51 H 1.6696 1.4886 0.9789 0.054 Uiso 1 1 calc R .
C52 C 1.6526(5) 1.4975(5) 1.0681(5) 0.057(2) Uani 1 1 d . .
H52 H 1.7142 1.5477 1.0873 0.068 Uiso 1 1 calc R .
C53 C 1.5888(5) 1.4580(5) 1.1048(4) 0.050(2) Uani 1 1 d . .
H53 H 1.6093 1.4799 1.1485 0.061 Uiso 1 1 calc R .
C54 C 1.4947(5) 1.3861(4) 1.0769(4) 0.0393(17) Uani 1 1 d . .
C55 C 1.3285(5) 1.2381(5) 0.9156(3) 0.050(2) Uani 1 1 d . .
H55A H 1.2611 1.1896 0.9040 0.075 Uiso 1 1 calc GR .
H55B H 1.3779 1.2132 0.8979 0.075 Uiso 1 1 calc GR .
H55C H 1.3251 1.2889 0.9000 0.075 Uiso 1 1 calc GR .
C56 C 1.4457(6) 1.3715(5) 1.1827(4) 0.062(2) Uani 1 1 d . .
H56A H 1.4595 1.4379 1.1964 0.093 Uiso 1 1 calc GR .
H56B H 1.5070 1.3592 1.1965 0.093 Uiso 1 1 calc GR .
H56C H 1.3898 1.3403 1.2003 0.093 Uiso 1 1 calc GR .
C57 C 1.0203(6) 1.3520(6) 0.9346(4) 0.061(2) Uani 1 1 d . .
H57A H 1.0162 1.2887 0.9131 0.073 Uiso 1 1 calc R .
H57B H 1.0744 1.3958 0.9219 0.073 Uiso 1 1 calc R .
C58 C 1.1155(5) 1.4546(5) 1.1883(4) 0.059(2) Uani 1 1 d . .
H58A H 1.1787 1.5074 1.2099 0.071 Uiso 1 1 calc R .
H58B H 1.1204 1.3996 1.1989 0.071 Uiso 1 1 calc R .
C59 C 1.0220(5) 1.4752(5) 1.2077(4) 0.062(2) Uani 1 1 d . .
H59A H 1.0306 1.4903 1.2531 0.075 Uiso 1 1 calc R .
H59B H 1.0175 1.5295 1.1961 0.075 Uiso 1 1 calc R .
C60 C 1.4134(6) 1.0276(5) 1.1776(4) 0.062(2) Uani 1 1 d . .
H60A H 1.3549 1.0381 1.1945 0.075 Uiso 1 1 calc R .
H60B H 1.4746 1.0837 1.1962 0.075 Uiso 1 1 calc R .
C61 C 1.4315(8) 0.9457(7) 1.1915(5) 0.096(3) Uani 1 1 d . .
H61A H 1.4909 0.9375 1.1746 0.115 Uiso 1 1 calc R .
H61B H 1.4493 0.9594 1.2368 0.115 Uiso 1 1 calc R .
C62 C 1.3435(6) 0.8052(6) 1.1043(4) 0.062(2) Uani 1 1 d . .
H62A H 1.4110 0.7996 1.1014 0.074 Uiso 1 1 calc R .
H62B H 1.3264 0.8354 1.0739 0.074 Uiso 1 1 calc R .
C63 C 1.2614(5) 0.7088(6) 1.0909(4) 0.067(2) Uani 1 1 d . .
H63A H 1.2687 0.6657 1.0537 0.080 Uiso 1 1 calc R .
H63B H 1.2701 0.6846 1.1262 0.080 Uiso 1 1 calc R .
C64 C 1.0841(6) 0.6361(6) 1.0824(4) 0.067(2) Uani 1 1 d . .
H64A H 1.0926 0.6282 1.1240 0.081 Uiso 1 1 calc R .
H64B H 1.0873 0.5811 1.0523 0.081 Uiso 1 1 calc R .
C65 C 1.3505(6) 0.9215(5) 0.9275(3) 0.0502(19) Uani 1 1 d . .
H65A H 1.4146 0.9619 0.9206 0.060 Uiso 1 1 calc R .
H65B H 1.2926 0.9271 0.9019 0.060 Uiso 1 1 calc R .
C66 C 1.3465(5) 0.8219(5) 0.9085(4) 0.053(2) Uani 1 1 d . .
H66A H 1.3652 0.8065 0.8677 0.064 Uiso 1 1 calc R .
H66B H 1.3955 0.8134 0.9389 0.064 Uiso 1 1 calc R .
C67 C 1.2388(5) 0.6679(5) 0.8920(4) 0.060(2) Uani 1 1 d . .
H67A H 1.2774 0.6597 0.9278 0.072 Uiso 1 1 calc R .
H67B H 1.2698 0.6518 0.8560 0.072 Uiso 1 1 calc R .
C68 C 1.1276(6) 0.6052(5) 0.8783(4) 0.056(2) Uani 1 1 d . .
H68A H 1.1246 0.5421 0.8766 0.067 Uiso 1 1 calc R .
H68B H 1.0948 0.6271 0.9122 0.067 Uiso 1 1 calc R .
N1 N 0.5689(8) 0.2768(6) 0.4883(5) 0.106(3) Uani 1 1 d . .
H1 H 0.5827 0.3187 0.4690 0.127 Uiso 1 1 calc R .
C69 C 0.6343(8) 0.2291(8) 0.4931(5) 0.095(3) Uani 1 1 d . .
H69 H 0.6935 0.2418 0.4758 0.114 Uiso 1 1 calc R .
C70 C 0.6137(8) 0.1625(8) 0.5232(4) 0.079(3) Uani 1 1 d . .
H70 H 0.6586 0.1294 0.5264 0.095 Uiso 1 1 calc R .
C71 C 0.5275(7) 0.1443(6) 0.5486(4) 0.068(3) Uani 1 1 d . .
C72 C 0.4594(8) 0.1936(8) 0.5423(5) 0.086(3) Uani 1 1 d . .
H72 H 0.3988 0.1805 0.5582 0.103 Uiso 1 1 calc R .
C73 C 0.4834(10) 0.2607(9) 0.5126(6) 0.109(4) Uani 1 1 d . .
H73 H 0.4403 0.2953 0.5093 0.131 Uiso 1 1 calc R .
C74 C 0.5006(7) 0.0699(7) 0.5821(4) 0.070(3) Uani 1 1 d . .
C75 C 0.5713(8) 0.0269(7) 0.5951(5) 0.084(3) Uani 1 1 d . .
H75 H 0.6348 0.0457 0.5829 0.101 Uiso 1 1 calc R .
C76 C 0.5528(9) -0.0438(8) 0.6257(5) 0.100(4) Uani 1 1 d . .
H76 H 0.6007 -0.0729 0.6322 0.120 Uiso 1 1 calc R .
C77 C 0.4583(11) -0.0668(9) 0.6455(6) 0.114(4) Uani 1 1 d . .
H77 H 0.4423 -0.1116 0.6667 0.136 Uiso 1 1 calc R .
C78 C 0.3885(9) -0.0235(9) 0.6337(6) 0.104(4) Uani 1 1 d . .
H78 H 0.3263 -0.0394 0.6477 0.125 Uiso 1 1 calc R .
C79 C 0.4076(8) 0.0432(8) 0.6016(5) 0.095(3) Uani 1 1 d . .
H79 H 0.3579 0.0697 0.5933 0.114 Uiso 1 1 calc R .
N2 N 0.9464(7) 0.7952(5) 0.8361(4) 0.083(2) Uani 1 1 d . .
H2A H 0.9358 0.7723 0.7959 0.100 Uiso 1 1 calc R .
C80 C 1.0333(8) 0.7987(7) 0.8727(7) 0.089(3) Uani 1 1 d . .
H80 H 1.0818 0.7786 0.8532 0.106 Uiso 1 1 calc R .
C81 C 1.0525(7) 0.8300(6) 0.9356(6) 0.078(3) Uani 1 1 d . .
H81 H 1.1129 0.8307 0.9591 0.094 Uiso 1 1 calc R .
C82 C 0.9808(6) 0.8616(5) 0.9659(5) 0.063(2) Uani 1 1 d . .
C83 C 0.8903(6) 0.8574(6) 0.9273(5) 0.071(3) Uani 1 1 d . .
H83 H 0.8397 0.8752 0.9459 0.085 Uiso 1 1 calc R .
C84 C 0.8754(7) 0.8278(6) 0.8629(6) 0.074(3) Uani 1 1 d . .
H84 H 0.8182 0.8299 0.8380 0.089 Uiso 1 1 calc R .
C85 C 0.9968(6) 0.8946(5) 1.0340(5) 0.062(2) Uani 1 1 d . .
C86 C 1.0895(7) 0.8989(7) 1.0718(6) 0.083(3) Uani 1 1 d . .
H86 H 1.1390 0.8799 1.0526 0.100 Uiso 1 1 calc R .
C87 C 1.1060(9) 0.9308(8) 1.1362(6) 0.099(4) Uani 1 1 d . .
H87 H 1.1673 0.9331 1.1596 0.118 Uiso 1 1 calc R .
C88 C 1.0363(10) 0.9595(7) 1.1677(7) 0.107(4) Uani 1 1 d . .
H88 H 1.0482 0.9788 1.2114 0.128 Uiso 1 1 calc R .
C89 C 0.9437(8) 0.9585(6) 1.1302(6) 0.088(3) Uani 1 1 d . .
H89 H 0.8953 0.9794 1.1493 0.106 Uiso 1 1 calc R .
C90 C 0.9282(7) 0.9264(6) 1.0660(5) 0.076(3) Uani 1 1 d . .
H90 H 0.8680 0.9258 1.0425 0.091 Uiso 1 1 calc R .
P1 P 0.2770(6) -0.3075(6) 0.6798(4) 0.232(3) Uani 1 1 d D U
F1 F 0.3769(11) -0.2987(12) 0.6505(9) 0.351(8) Uani 1 1 d D U
F2 F 0.3126(16) -0.3583(16) 0.7235(10) 0.434(12) Uani 1 1 d D U
F3 F 0.3176(17) -0.2073(10) 0.7290(8) 0.414(10) Uani 1 1 d D U
F4 F 0.1639(9) -0.3403(10) 0.6902(8) 0.323(7) Uani 1 1 d D U
F5 F 0.2351(12) -0.4063(9) 0.6277(7) 0.324(8) Uani 1 1 d D U
F6 F 0.2469(12) -0.2735(11) 0.6233(6) 0.295(7) Uani 1 1 d D U
P2 P 0.7404(3) 0.80098(19) 0.67918(15) 0.0867(9) Uani 1 1 d . .
F7 F 0.6396(8) 0.7614(7) 0.6342(5) 0.254(6) Uani 1 1 d . .
F8 F 0.7212(6) 0.7108(5) 0.6998(4) 0.168(3) Uani 1 1 d . .
F9 F 0.7989(10) 0.7617(7) 0.6278(4) 0.232(5) Uani 1 1 d . .
F10 F 0.8529(6) 0.8387(5) 0.7239(4) 0.157(3) Uani 1 1 d . .
F11 F 0.7038(8) 0.8462(6) 0.7352(4) 0.203(4) Uani 1 1 d . .
F12 F 0.7695(7) 0.8932(5) 0.6615(4) 0.172(3) 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
C23 O1 C1 126.3(10) . .
C24 O2 C6 118.9(8) . .
C25 O3 C26 113.1(7) . .
C28 O4 C27 114.3(8) . .
C18 O5 C29 118.7(7) . .
C19 O6 C30 117.6(7) . .
C31 O7 C32 110.1(6) . .
C34 O8 C33 113.2(9) . .
C2 C1 O1 125.7(10) . .
C2 C1 C6 120.4(9) . .
C6 C1 O1 113.8(8) . .
C1 C2 H2 119.4 . .
C1 C2 C3 121.2(10) . .
C3 C2 H2 119.4 . .
C2 C3 C4 119.7(8) . .
C2 C3 C10 128.7(9) . .
C4 C3 C10 111.6(8) . .
C3 C4 C7 115.9(8) . .
C5 C4 C3 120.3(8) . .
C5 C4 C7 123.8(9) . .
C4 C5 H5 121.5 . .
C4 C5 C6 116.9(9) . .
C6 C5 H5 121.5 . .
O2 C6 C1 115.9(8) . .
O2 C6 C5 122.7(9) . .
C1 C6 C5 121.3(8) . .
C4 C7 C8 104.0(7) . .
C4 C7 C16 103.5(7) . .
C16 C7 C8 102.7(6) . .
C22 C7 C4 114.9(8) . .
C22 C7 C8 115.6(7) . .
C22 C7 C16 114.6(8) . .
C9 C8 C7 116.3(8) . .
C9 C8 C20 120.8(8) . .
C20 C8 C7 122.8(9) . .
C8 C9 C10 111.9(8) . .
C17 C9 C8 121.4(8) . .
C17 C9 C10 126.5(9) . .
C3 C10 C9 106.4(7) . .
C11 C10 C3 106.3(8) . .
C11 C10 C9 105.8(8) . .
C11 C10 C21 112.7(8) . .
C21 C10 C3 113.2(8) . .
C21 C10 C9 111.8(8) . .
C12 C11 C10 129.0(11) . .
C12 C11 C16 116.7(10) . .
C16 C11 C10 114.2(9) . .
C11 C12 H12 119.4 . .
C13 C12 C11 121.3(12) . .
C13 C12 H12 119.4 . .
C12 C13 H13 119.8 . .
C12 C13 C14 120.3(12) . .
C14 C13 H13 119.8 . .
C13 C14 H14 120.5 . .
C13 C14 C15 119.1(12) . .
C15 C14 H14 120.5 . .
C14 C15 H15 120.2 . .
C16 C15 C14 119.5(12) . .
C16 C15 H15 120.2 . .
C11 C16 C7 112.9(8) . .
C15 C16 C7 124.2(10) . .
C15 C16 C11 122.9(10) . .
C9 C17 H17 121.0 . .
C9 C17 C18 118.0(9) . .
C18 C17 H17 121.0 . .
O5 C18 C17 124.6(9) . .
C19 C18 O5 113.0(8) . .
C19 C18 C17 122.3(8) . .
O6 C19 C20 123.4(8) . .
C18 C19 O6 117.5(8) . .
C18 C19 C20 119.1(8) . .
C8 C20 H20 120.9 . .
C19 C20 C8 118.2(9) . .
C19 C20 H20 120.9 . .
C10 C21 H21A 109.5 . .
C10 C21 H21B 109.5 . .
C10 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C7 C22 H22A 109.5 . .
C7 C22 H22B 109.5 . .
C7 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O1 C23 H23A 108.8 . .
O1 C23 H23B 108.8 . .
O1 C23 C34 113.9(13) . 2_656
H23A C23 H23B 107.7 . .
C34 C23 H23A 108.8 2_656 .
C34 C23 H23B 108.8 2_656 .
O2 C24 H24A 109.5 . .
O2 C24 H24B 109.5 . .
O2 C24 C25 110.9(9) . .
H24A C24 H24B 108.0 . .
C25 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
O3 C25 C24 109.0(9) . .
O3 C25 H25A 109.9 . .
O3 C25 H25B 109.9 . .
C24 C25 H25A 109.9 . .
C24 C25 H25B 109.9 . .
H25A C25 H25B 108.3 . .
O3 C26 H26A 109.7 . .
O3 C26 H26B 109.7 . .
O3 C26 C27 110.0(8) . .
H26A C26 H26B 108.2 . .
C27 C26 H26A 109.7 . .
C27 C26 H26B 109.7 . .
O4 C27 C26 109.4(9) . .
O4 C27 H27A 109.8 . .
O4 C27 H27B 109.8 . .
C26 C27 H27A 109.8 . .
C26 C27 H27B 109.8 . .
H27A C27 H27B 108.2 . .
O4 C28 H28A 108.8 . .
O4 C28 H28B 108.8 . .
O4 C28 C29 113.7(7) . 2_656
H28A C28 H28B 107.7 . .
C29 C28 H28A 108.8 2_656 .
C29 C28 H28B 108.8 2_656 .
O5 C29 C28 105.1(9) . 2_656
O5 C29 H29A 110.7 . .
O5 C29 H29B 110.7 . .
C28 C29 H29A 110.7 2_656 .
C28 C29 H29B 110.7 2_656 .
H29A C29 H29B 108.8 . .
O6 C30 H30A 110.3 . .
O6 C30 H30B 110.3 . .
O6 C30 C31 107.2(7) . .
H30A C30 H30B 108.5 . .
C31 C30 H30A 110.3 . .
C31 C30 H30B 110.3 . .
O7 C31 C30 110.0(7) . .
O7 C31 H31A 109.7 . .
O7 C31 H31B 109.7 . .
C30 C31 H31A 109.7 . .
C30 C31 H31B 109.7 . .
H31A C31 H31B 108.2 . .
O7 C32 H32A 110.0 . .
O7 C32 H32B 110.0 . .
O7 C32 C33 108.5(7) . .
H32A C32 H32B 108.4 . .
C33 C32 H32A 110.0 . .
C33 C32 H32B 110.0 . .
O8 C33 C32 108.9(9) . .
O8 C33 H33A 109.9 . .
O8 C33 H33B 109.9 . .
C32 C33 H33A 109.9 . .
C32 C33 H33B 109.9 . .
H33A C33 H33B 108.3 . .
O8 C34 C23 115.3(8) . 2_656
O8 C34 H34A 108.4 . .
O8 C34 H34B 108.4 . .
C23 C34 H34A 108.4 2_656 .
C23 C34 H34B 108.4 2_656 .
H34A C34 H34B 107.5 . .
C57 O9 C35 117.4(6) . .
C40 O10 C58 117.4(6) . .
C47 O11 C60 118.8(6) . .
C61 O12 C62 114.7(7) . .
C64 O13 C63 112.1(6) . .
C46 O14 C65 117.9(6) . .
C67 O15 C66 110.3(5) . .
C68 O16 C59 117.4(6) . 2_777
C36 C35 O9 121.9(7) . .
C36 C35 C40 122.5(7) . .
C40 C35 O9 115.5(6) . .
C35 C36 H36 121.3 . .
C35 C36 C37 117.3(7) . .
C37 C36 H36 121.3 . .
C36 C37 C44 124.5(7) . .
C38 C37 C36 121.4(6) . .
C38 C37 C44 114.1(6) . .
C37 C38 C39 118.4(7) . .
C37 C38 C41 114.8(6) . .
C39 C38 C41 126.8(7) . .
C38 C39 H39 119.2 . .
C40 C39 C38 121.5(7) . .
C40 C39 H39 119.2 . .
O10 C40 C35 116.1(7) . .
O10 C40 C39 125.1(7) . .
C39 C40 C35 118.9(6) . .
C38 C41 C42 104.0(5) . .
C38 C41 C54 101.8(6) . .
C42 C41 C54 105.2(5) . .
C56 C41 C38 113.6(6) . .
C56 C41 C42 115.1(7) . .
C56 C41 C54 115.6(6) . .
C43 C42 C41 113.5(6) . .
C43 C42 C48 120.9(7) . .
C48 C42 C41 125.6(7) . .
C42 C43 C44 116.5(6) . .
C42 C43 C45 119.6(7) . .
C45 C43 C44 123.9(7) . .
C43 C44 C37 103.0(5) . .
C49 C44 C37 103.8(5) . .
C49 C44 C43 104.3(6) . .
C49 C44 C55 115.2(6) . .
C55 C44 C37 113.5(6) . .
C55 C44 C43 115.5(6) . .
C43 C45 H45 120.3 . .
C46 C45 C43 119.4(7) . .
C46 C45 H45 120.3 . .
O14 C46 C45 124.1(7) . .
O14 C46 C47 115.1(7) . .
C45 C46 C47 120.7(7) . .
O11 C47 C46 113.5(6) . .
O11 C47 C48 127.9(8) . .
C48 C47 C46 118.6(8) . .
C42 C48 C47 120.8(7) . .
C42 C48 H48 119.6 . .
C47 C48 H48 119.6 . .
C50 C49 C44 124.4(7) . .
C54 C49 C44 114.4(6) . .
C54 C49 C50 121.1(6) . .
C49 C50 H50 120.4 . .
C49 C50 C51 119.3(7) . .
C51 C50 H50 120.4 . .
C50 C51 H51 120.3 . .
C52 C51 C50 119.4(7) . .
C52 C51 H51 120.3 . .
C51 C52 H52 119.7 . .
C51 C52 C53 120.6(7) . .
C53 C52 H52 119.7 . .
C52 C53 H53 119.8 . .
C54 C53 C52 120.3(7) . .
C54 C53 H53 119.8 . .
C49 C54 C41 115.2(6) . .
C53 C54 C41 125.6(7) . .
C53 C54 C49 119.2(7) . .
C44 C55 H55A 109.5 . .
C44 C55 H55B 109.5 . .
C44 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C41 C56 H56A 109.5 . .
C41 C56 H56B 109.5 . .
C41 C56 H56C 109.5 . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O9 C57 H57A 110.2 . .
O9 C57 H57B 110.2 . .
O9 C57 C64 107.7(7) . 2_777
H57A C57 H57B 108.5 . .
C64 C57 H57A 110.2 2_777 .
C64 C57 H57B 110.2 2_777 .
O10 C58 H58A 110.3 . .
O10 C58 H58B 110.3 . .
O10 C58 C59 107.3(7) . .
H58A C58 H58B 108.5 . .
C59 C58 H58A 110.3 . .
C59 C58 H58B 110.3 . .
O16 C59 C58 111.9(6) 2_777 .
O16 C59 H59A 109.2 2_777 .
O16 C59 H59B 109.2 2_777 .
C58 C59 H59A 109.2 . .
C58 C59 H59B 109.2 . .
H59A C59 H59B 107.9 . .
O11 C60 H60A 110.4 . .
O11 C60 H60B 110.4 . .
O11 C60 C61 106.4(7) . .
H60A C60 H60B 108.6 . .
C61 C60 H60A 110.4 . .
C61 C60 H60B 110.4 . .
O12 C61 C60 115.0(8) . .
O12 C61 H61A 108.5 . .
O12 C61 H61B 108.5 . .
C60 C61 H61A 108.5 . .
C60 C61 H61B 108.5 . .
H61A C61 H61B 107.5 . .
O12 C62 H62A 110.2 . .
O12 C62 H62B 110.2 . .
O12 C62 C63 107.5(7) . .
H62A C62 H62B 108.5 . .
C63 C62 H62A 110.2 . .
C63 C62 H62B 110.2 . .
O13 C63 C62 108.9(7) . .
O13 C63 H63A 109.9 . .
O13 C63 H63B 109.9 . .
C62 C63 H63A 109.9 . .
C62 C63 H63B 109.9 . .
H63A C63 H63B 108.3 . .
O13 C64 C57 107.7(7) . 2_777
O13 C64 H64A 110.2 . .
O13 C64 H64B 110.2 . .
C57 C64 H64A 110.2 2_777 .
C57 C64 H64B 110.2 2_777 .
H64A C64 H64B 108.5 . .
O14 C65 H65A 109.7 . .
O14 C65 H65B 109.7 . .
O14 C65 C66 109.9(6) . .
H65A C65 H65B 108.2 . .
C66 C65 H65A 109.7 . .
C66 C65 H65B 109.7 . .
O15 C66 C65 108.7(6) . .
O15 C66 H66A 110.0 . .
O15 C66 H66B 110.0 . .
C65 C66 H66A 110.0 . .
C65 C66 H66B 110.0 . .
H66A C66 H66B 108.3 . .
O15 C67 H67A 109.8 . .
O15 C67 H67B 109.8 . .
O15 C67 C68 109.2(6) . .
H67A C67 H67B 108.3 . .
C68 C67 H67A 109.8 . .
C68 C67 H67B 109.8 . .
O16 C68 C67 111.9(7) . .
O16 C68 H68A 109.2 . .
O16 C68 H68B 109.2 . .
C67 C68 H68A 109.2 . .
C67 C68 H68B 109.2 . .
H68A C68 H68B 107.9 . .
C69 N1 H1 119.1 . .
C73 N1 H1 119.1 . .
C73 N1 C69 121.7(11) . .
N1 C69 H69 120.0 . .
N1 C69 C70 120.0(11) . .
C70 C69 H69 120.0 . .
C69 C70 H70 120.1 . .
C69 C70 C71 119.8(10) . .
C71 C70 H70 120.1 . .
C70 C71 C72 119.4(11) . .
C70 C71 C74 121.7(9) . .
C72 C71 C74 118.8(9) . .
C71 C72 H72 120.5 . .
C73 C72 C71 119.0(11) . .
C73 C72 H72 120.5 . .
N1 C73 C72 120.0(11) . .
N1 C73 H73 120.0 . .
C72 C73 H73 120.0 . .
C75 C74 C71 120.3(9) . .
C79 C74 C71 122.2(10) . .
C79 C74 C75 117.5(11) . .
C74 C75 H75 117.8 . .
C74 C75 C76 124.3(11) . .
C76 C75 H75 117.8 . .
C75 C76 H76 122.1 . .
C77 C76 C75 115.7(12) . .
C77 C76 H76 122.1 . .
C76 C77 H77 119.9 . .
C78 C77 C76 120.3(13) . .
C78 C77 H77 119.9 . .
C77 C78 H78 118.8 . .
C77 C78 C79 122.4(12) . .
C79 C78 H78 118.8 . .
C74 C79 C78 119.7(11) . .
C74 C79 H79 120.2 . .
C78 C79 H79 120.2 . .
C80 N2 H2A 119.9 . .
C80 N2 C84 120.3(10) . .
C84 N2 H2A 119.9 . .
N2 C80 H80 118.5 . .
C81 C80 N2 122.9(10) . .
C81 C80 H80 118.5 . .
C80 C81 H81 120.3 . .
C80 C81 C82 119.4(10) . .
C82 C81 H81 120.3 . .
C81 C82 C83 117.2(10) . .
C81 C82 C85 121.7(9) . .
C83 C82 C85 121.1(8) . .
C82 C83 H83 119.3 . .
C84 C83 C82 121.4(9) . .
C84 C83 H83 119.3 . .
N2 C84 C83 118.7(10) . .
N2 C84 H84 120.7 . .
C83 C84 H84 120.7 . .
C86 C85 C82 119.8(8) . .
C90 C85 C82 123.8(9) . .
C90 C85 C86 116.4(10) . .
C85 C86 H86 119.8 . .
C87 C86 C85 120.3(10) . .
C87 C86 H86 119.8 . .
C86 C87 H87 118.5 . .
C86 C87 C88 123.0(12) . .
C88 C87 H87 118.5 . .
C87 C88 H88 121.3 . .
C87 C88 C89 117.3(12) . .
C89 C88 H88 121.3 . .
C88 C89 H89 120.5 . .
C90 C89 C88 118.9(10) . .
C90 C89 H89 120.5 . .
C85 C90 H90 118.0 . .
C89 C90 C85 123.9(10) . .
C89 C90 H90 118.0 . .
F1 P1 F5 81.8(10) . .
F2 P1 F1 90.9(9) . .
F2 P1 F3 96.8(14) . .
F2 P1 F4 92.4(10) . .
F2 P1 F5 85.8(11) . .
F2 P1 F6 166.3(12) . .
F3 P1 F1 97.7(11) . .
F3 P1 F5 177.3(12) . .
F4 P1 F1 163.0(12) . .
F4 P1 F3 98.4(11) . .
F4 P1 F5 81.9(9) . .
F4 P1 F6 93.2(8) . .
F6 P1 F1 80.2(8) . .
F6 P1 F3 94.7(11) . .
F6 P1 F5 82.7(10) . .
F7 P2 F8 93.0(6) . .
F7 P2 F9 92.8(7) . .
F7 P2 F10 175.4(7) . .
F7 P2 F11 97.3(7) . .
F7 P2 F12 91.8(6) . .
F8 P2 F9 89.7(5) . .
F8 P2 F10 85.9(5) . .
F9 P2 F10 82.8(6) . .
F11 P2 F8 90.6(5) . .
F11 P2 F9 169.9(7) . .
F11 P2 F10 87.1(5) . .
F11 P2 F12 90.0(5) . .
F12 P2 F8 175.1(6) . .
F12 P2 F9 88.9(5) . .
F12 P2 F10 89.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.390(10) .
O1 C23 1.274(14) .
O2 C6 1.370(9) .
O2 C24 1.365(10) .
O3 C25 1.392(11) .
O3 C26 1.423(10) .
O4 C27 1.473(12) .
O4 C28 1.434(10) .
O5 C18 1.387(9) .
O5 C29 1.503(11) .
O6 C19 1.363(9) .
O6 C30 1.457(9) .
O7 C31 1.434(9) .
O7 C32 1.436(9) .
O8 C33 1.450(12) .
O8 C34 1.414(10) .
C1 C2 1.349(11) .
C1 C6 1.375(12) .
C2 H2 0.9300 .
C2 C3 1.377(11) .
C3 C4 1.407(12) .
C3 C10 1.536(11) .
C4 C5 1.405(11) .
C4 C7 1.547(10) .
C5 H5 0.9300 .
C5 C6 1.423(11) .
C7 C8 1.586(11) .
C7 C16 1.557(11) .
C7 C22 1.494(11) .
C8 C9 1.363(11) .
C8 C20 1.406(10) .
C9 C10 1.553(11) .
C9 C17 1.355(11) .
C10 C11 1.514(12) .
C10 C21 1.535(12) .
C11 C12 1.391(11) .
C11 C16 1.421(13) .
C12 H12 0.9300 .
C12 C13 1.388(15) .
C13 H13 0.9300 .
C13 C14 1.395(16) .
C14 H14 0.9300 .
C14 C15 1.406(13) .
C15 H15 0.9300 .
C15 C16 1.350(12) .
C17 H17 0.9300 .
C17 C18 1.407(11) .
C18 C19 1.357(11) .
C19 C20 1.401(10) .
C20 H20 0.9300 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C34 1.473(13) 2_656
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 C25 1.468(11) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 C27 1.493(13) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 C29 1.534(13) 2_656
C29 C28 1.534(13) 2_656
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 C31 1.489(11) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 C33 1.529(12) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C23 1.473(13) 2_656
C34 H34A 0.9700 .
C34 H34B 0.9700 .
O9 C35 1.404(8) .
O9 C57 1.392(9) .
O10 C40 1.366(8) .
O10 C58 1.446(9) .
O11 C47 1.356(9) .
O11 C60 1.417(9) .
O12 C61 1.426(10) .
O12 C62 1.436(9) .
O13 C63 1.410(8) .
O13 C64 1.391(8) .
O14 C46 1.371(8) .
O14 C65 1.421(8) .
O15 C66 1.421(8) .
O15 C67 1.412(8) .
O16 C59 1.437(8) 2_777
O16 C68 1.397(9) .
C35 C36 1.385(9) .
C35 C40 1.389(10) .
C36 H36 0.9300 .
C36 C37 1.423(9) .
C37 C38 1.387(9) .
C37 C44 1.574(9) .
C38 C39 1.406(9) .
C38 C41 1.534(9) .
C39 H39 0.9300 .
C39 C40 1.376(10) .
C41 C42 1.549(9) .
C41 C54 1.558(10) .
C41 C56 1.492(10) .
C42 C43 1.373(9) .
C42 C48 1.384(10) .
C43 C44 1.532(9) .
C43 C45 1.419(9) .
C44 C49 1.513(9) .
C44 C55 1.517(9) .
C45 H45 0.9300 .
C45 C46 1.392(10) .
C46 C47 1.406(10) .
C47 C48 1.399(9) .
C48 H48 0.9300 .
C49 C50 1.384(9) .
C49 C54 1.383(9) .
C50 H50 0.9300 .
C50 C51 1.404(9) .
C51 H51 0.9300 .
C51 C52 1.376(10) .
C52 H52 0.9300 .
C52 C53 1.386(10) .
C53 H53 0.9300 .
C53 C54 1.383(9) .
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 H57A 0.9700 .
C57 H57B 0.9700 .
C57 C64 1.528(10) 2_777
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C58 C59 1.506(9) .
C59 O16 1.437(8) 2_777
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C60 C61 1.481(11) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C62 C63 1.517(10) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 C57 1.528(10) 2_777
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C65 C66 1.495(9) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C67 C68 1.494(9) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
N1 H1 0.8600 .
N1 C69 1.351(12) .
N1 C73 1.334(12) .
C69 H69 0.9300 .
C69 C70 1.358(13) .
C70 H70 0.9300 .
C70 C71 1.359(12) .
C71 C72 1.405(12) .
C71 C74 1.518(13) .
C72 H72 0.9300 .
C72 C73 1.362(14) .
C73 H73 0.9300 .
C74 C75 1.389(12) .
C74 C79 1.378(12) .
C75 H75 0.9300 .
C75 C76 1.422(14) .
C76 H76 0.9300 .
C76 C77 1.395(15) .
C77 H77 0.9300 .
C77 C78 1.378(15) .
C78 H78 0.9300 .
C78 C79 1.391(15) .
C79 H79 0.9300 .
N2 H2A 0.8600 .
N2 C80 1.352(12) .
N2 C84 1.366(11) .
C80 H80 0.9300 .
C80 C81 1.338(13) .
C81 H81 0.9300 .
C81 C82 1.404(11) .
C82 C83 1.412(12) .
C82 C85 1.450(12) .
C83 H83 0.9300 .
C83 C84 1.370(12) .
C84 H84 0.9300 .
C85 C86 1.427(12) .
C85 C90 1.387(11) .
C86 H86 0.9300 .
C86 C87 1.371(13) .
C87 H87 0.9300 .
C87 C88 1.373(14) .
C88 H88 0.9300 .
C88 C89 1.444(14) .
C89 H89 0.9300 .
C89 C90 1.366(12) .
C90 H90 0.9300 .
P1 F1 1.574(9) .
P1 F2 1.539(9) .
P1 F3 1.565(9) .
P1 F4 1.551(8) .
P1 F5 1.578(9) .
P1 F6 1.557(8) .
P2 F7 1.476(8) .
P2 F8 1.554(7) .
P2 F9 1.584(9) .
P2 F10 1.597(8) .
P2 F11 1.500(7) .
P2 F12 1.543(7) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 179.1(8) . .
O1 C1 C6 O2 -2.4(12) . .
O1 C1 C6 C5 178.4(7) . .
O2 C24 C25 O3 -86.1(11) . .
O3 C26 C27 O4 -71.1(11) . .
O5 C18 C19 O6 2.5(10) . .
O5 C18 C19 C20 -177.7(6) . .
O6 C19 C20 C8 -179.7(7) . .
O6 C30 C31 O7 78.7(9) . .
O7 C32 C33 O8 74.6(10) . .
C1 O1 C23 C34 -171.0(9) . 2_656
C1 C2 C3 C4 1.0(13) . .
C1 C2 C3 C10 -178.6(8) . .
C2 C1 C6 O2 174.8(8) . .
C2 C1 C6 C5 -4.3(14) . .
C2 C3 C4 C5 -2.2(12) . .
C2 C3 C4 C7 -179.2(7) . .
C2 C3 C10 C9 122.8(9) . .
C2 C3 C10 C11 -124.7(10) . .
C2 C3 C10 C21 -0.4(13) . .
C3 C4 C5 C6 0.1(11) . .
C3 C4 C7 C8 51.8(9) . .
C3 C4 C7 C16 -55.2(9) . .
C3 C4 C7 C22 179.2(7) . .
C3 C10 C11 C12 120.5(9) . .
C3 C10 C11 C16 -55.5(9) . .
C4 C3 C10 C9 -56.9(10) . .
C4 C3 C10 C11 55.6(9) . .
C4 C3 C10 C21 179.9(7) . .
C4 C5 C6 O2 -176.0(8) . .
C4 C5 C6 C1 3.1(12) . .
C4 C7 C8 C9 -51.0(9) . .
C4 C7 C8 C20 126.9(8) . .
C4 C7 C16 C11 55.0(9) . .
C4 C7 C16 C15 -124.6(8) . .
C5 C4 C7 C8 -125.1(8) . .
C5 C4 C7 C16 127.9(8) . .
C5 C4 C7 C22 2.2(11) . .
C6 O2 C24 C25 -178.5(8) . .
C6 C1 C2 C3 2.2(14) . .
C7 C4 C5 C6 176.9(7) . .
C7 C8 C9 C10 -2.7(10) . .
C7 C8 C9 C17 -179.3(7) . .
C7 C8 C20 C19 179.6(6) . .
C8 C7 C16 C11 -53.0(8) . .
C8 C7 C16 C15 127.4(8) . .
C8 C9 C10 C3 58.2(10) . .
C8 C9 C10 C11 -54.7(9) . .
C8 C9 C10 C21 -177.8(7) . .
C8 C9 C17 C18 -0.7(12) . .
C9 C8 C20 C19 -2.6(11) . .
C9 C10 C11 C12 -126.5(9) . .
C9 C10 C11 C16 57.4(9) . .
C9 C17 C18 O5 177.6(7) . .
C9 C17 C18 C19 -1.5(12) . .
C10 C3 C4 C5 177.6(7) . .
C10 C3 C4 C7 0.5(10) . .
C10 C9 C17 C18 -176.8(7) . .
C10 C11 C12 C13 -178.4(8) . .
C10 C11 C16 C7 -1.3(10) . .
C10 C11 C16 C15 178.3(7) . .
C11 C12 C13 C14 -0.8(15) . .
C12 C11 C16 C7 -177.8(6) . .
C12 C11 C16 C15 1.8(12) . .
C12 C13 C14 C15 4.7(17) . .
C13 C14 C15 C16 -5.3(15) . .
C14 C15 C16 C7 -178.4(8) . .
C14 C15 C16 C11 2.1(12) . .
C16 C7 C8 C9 56.6(9) . .
C16 C7 C8 C20 -125.5(8) . .
C16 C11 C12 C13 -2.4(12) . .
C17 C9 C10 C3 -125.4(9) . .
C17 C9 C10 C11 121.7(10) . .
C17 C9 C10 C21 -1.3(11) . .
C17 C18 C19 O6 -178.2(7) . .
C17 C18 C19 C20 1.6(12) . .
C18 O5 C29 C28 -173.3(7) . 2_656
C18 C19 C20 C8 0.5(11) . .
C19 O6 C30 C31 167.9(7) . .
C20 C8 C9 C10 179.4(6) . .
C20 C8 C9 C17 2.7(12) . .
C21 C10 C11 C12 -4.0(12) . .
C21 C10 C11 C16 179.9(7) . .
C22 C7 C8 C9 -177.9(7) . .
C22 C7 C8 C20 0.0(10) . .
C22 C7 C16 C11 -179.2(7) . .
C22 C7 C16 C15 1.2(11) . .
C23 O1 C1 C2 1.3(17) . .
C23 O1 C1 C6 178.3(12) . .
C24 O2 C6 C1 177.2(8) . .
C24 O2 C6 C5 -3.7(13) . .
C25 O3 C26 C27 162.6(10) . .
C26 O3 C25 C24 174.1(9) . .
C27 O4 C28 C29 -89.8(11) . 2_656
C28 O4 C27 C26 -170.3(7) . .
C29 O5 C18 C17 3.0(11) . .
C29 O5 C18 C19 -177.8(7) . .
C30 O6 C19 C18 -162.6(7) . .
C30 O6 C19 C20 17.6(10) . .
C31 O7 C32 C33 -175.7(9) . .
C32 O7 C31 C30 -175.4(8) . .
C33 O8 C34 C23 87.4(13) . 2_656
C34 O8 C33 C32 166.6(7) . .
O9 C35 C36 C37 -177.4(6) . .
O9 C35 C40 O10 -2.3(9) . .
O9 C35 C40 C39 176.8(6) . .
O10 C58 C59 O16 62.3(9) . 2_777
O11 C47 C48 C42 178.4(6) . .
O11 C60 C61 O12 -60.8(10) . .
O12 C62 C63 O13 72.9(8) . .
O14 C46 C47 O11 -0.9(9) . .
O14 C46 C47 C48 179.0(6) . .
O14 C65 C66 O15 72.2(8) . .
O15 C67 C68 O16 69.2(8) . .
C35 O9 C57 C64 -179.2(6) . 2_777
C35 C36 C37 C38 1.7(10) . .
C35 C36 C37 C44 -177.9(6) . .
C36 C35 C40 O10 -179.7(6) . .
C36 C35 C40 C39 -0.6(11) . .
C36 C37 C38 C39 -2.3(10) . .
C36 C37 C38 C41 178.9(6) . .
C36 C37 C44 C43 -126.0(7) . .
C36 C37 C44 C49 125.4(7) . .
C36 C37 C44 C55 -0.4(9) . .
C37 C38 C39 C40 1.4(10) . .
C37 C38 C41 C42 -53.8(8) . .
C37 C38 C41 C54 55.3(7) . .
C37 C38 C41 C56 -179.7(6) . .
C37 C44 C49 C50 -125.9(7) . .
C37 C44 C49 C54 52.7(8) . .
C38 C37 C44 C43 54.4(7) . .
C38 C37 C44 C49 -54.2(8) . .
C38 C37 C44 C55 180.0(6) . .
C38 C39 C40 O10 179.0(6) . .
C38 C39 C40 C35 -0.1(11) . .
C38 C41 C42 C43 56.1(7) . .
C38 C41 C42 C48 -125.3(7) . .
C38 C41 C54 C49 -57.3(7) . .
C38 C41 C54 C53 124.9(7) . .
C39 C38 C41 C42 127.5(7) . .
C39 C38 C41 C54 -123.4(7) . .
C39 C38 C41 C56 1.6(10) . .
C40 O10 C58 C59 -166.7(6) . .
C40 C35 C36 C37 -0.2(10) . .
C41 C38 C39 C40 -179.9(7) . .
C41 C42 C43 C44 -1.9(8) . .
C41 C42 C43 C45 177.6(5) . .
C41 C42 C48 C47 -177.4(6) . .
C42 C41 C54 C49 50.9(7) . .
C42 C41 C54 C53 -126.9(7) . .
C42 C43 C44 C37 -52.6(7) . .
C42 C43 C44 C49 55.5(7) . .
C42 C43 C44 C55 -177.0(5) . .
C42 C43 C45 C46 1.3(9) . .
C43 C42 C48 C47 1.1(10) . .
C43 C44 C49 C50 126.6(7) . .
C43 C44 C49 C54 -54.8(7) . .
C43 C45 C46 O14 -178.7(6) . .
C43 C45 C46 C47 -1.7(10) . .
C44 C37 C38 C39 177.4(6) . .
C44 C37 C38 C41 -1.4(8) . .
C44 C43 C45 C46 -179.2(6) . .
C44 C49 C50 C51 178.3(6) . .
C44 C49 C54 C41 2.5(8) . .
C44 C49 C54 C53 -179.5(6) . .
C45 C43 C44 C37 127.9(6) . .
C45 C43 C44 C49 -124.0(6) . .
C45 C43 C44 C55 3.5(9) . .
C45 C46 C47 O11 -178.1(6) . .
C45 C46 C47 C48 1.8(10) . .
C46 O14 C65 C66 173.5(6) . .
C46 C47 C48 C42 -1.5(10) . .
C47 O11 C60 C61 -171.8(7) . .
C48 C42 C43 C44 179.4(6) . .
C48 C42 C43 C45 -1.0(9) . .
C49 C50 C51 C52 -0.2(10) . .
C50 C49 C54 C41 -178.9(6) . .
C50 C49 C54 C53 -0.9(10) . .
C50 C51 C52 C53 1.8(10) . .
C51 C52 C53 C54 -2.9(10) . .
C52 C53 C54 C41 -179.8(6) . .
C52 C53 C54 C49 2.4(10) . .
C54 C41 C42 C43 -50.5(7) . .
C54 C41 C42 C48 128.1(7) . .
C54 C49 C50 C51 -0.2(10) . .
C55 C44 C49 C50 -1.1(10) . .
C55 C44 C49 C54 177.5(6) . .
C56 C41 C42 C43 -179.0(6) . .
C56 C41 C42 C48 -0.4(9) . .
C56 C41 C54 C49 179.1(6) . .
C56 C41 C54 C53 1.3(10) . .
C57 O9 C35 C36 -14.8(9) . .
C57 O9 C35 C40 167.8(6) . .
C58 O10 C40 C35 165.3(6) . .
C58 O10 C40 C39 -13.8(10) . .
C59 O16 C68 C67 159.9(5) 2_777 .
C60 O11 C47 C46 -176.8(6) . .
C60 O11 C47 C48 3.4(10) . .
C61 O12 C62 C63 168.7(7) . .
C62 O12 C61 C60 89.5(10) . .
C63 O13 C64 C57 -174.7(7) . 2_777
C64 O13 C63 C62 -167.0(7) . .
C65 O14 C46 C45 16.2(9) . .
C65 O14 C46 C47 -160.8(6) . .
C66 O15 C67 C68 -170.4(7) . .
C67 O15 C66 C65 -175.8(6) . .
N1 C69 C70 C71 -0.3(16) . .
C69 N1 C73 C72 -1.1(18) . .
C69 C70 C71 C72 1.3(14) . .
C69 C70 C71 C74 179.4(8) . .
C70 C71 C72 C73 -2.2(15) . .
C70 C71 C74 C75 8.8(13) . .
C70 C71 C74 C79 -172.3(9) . .
C71 C72 C73 N1 2.1(17) . .
C71 C74 C75 C76 -179.5(9) . .
C71 C74 C79 C78 -178.1(9) . .
C72 C71 C74 C75 -173.2(8) . .
C72 C71 C74 C79 5.8(13) . .
C73 N1 C69 C70 0.2(17) . .
C74 C71 C72 C73 179.7(9) . .
C74 C75 C76 C77 -2.6(16) . .
C75 C74 C79 C78 0.9(14) . .
C75 C76 C77 C78 1.4(17) . .
C76 C77 C78 C79 0.7(18) . .
C77 C78 C79 C74 -2.0(17) . .
C79 C74 C75 C76 1.4(15) . .
N2 C80 C81 C82 -0.7(15) . .
C80 N2 C84 C83 -4.8(12) . .
C80 C81 C82 C83 0.7(12) . .
C80 C81 C82 C85 178.9(8) . .
C81 C82 C83 C84 -2.9(12) . .
C81 C82 C85 C86 2.5(12) . .
C81 C82 C85 C90 -179.9(8) . .
C82 C83 C84 N2 5.0(12) . .
C82 C85 C86 C87 179.3(9) . .
C82 C85 C90 C89 -179.2(8) . .
C83 C82 C85 C86 -179.4(8) . .
C83 C82 C85 C90 -1.9(12) . .
C84 N2 C80 C81 2.8(14) . .
C85 C82 C83 C84 178.9(7) . .
C85 C86 C87 C88 0.3(16) . .
C86 C85 C90 C89 -1.6(12) . .
C86 C87 C88 C89 -2.3(16) . .
C87 C88 C89 C90 2.3(14) . .
C88 C89 C90 C85 -0.4(14) . .
C90 C85 C86 C87 1.6(13) . .
