#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:35:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180146 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/43/7104315.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_7104315
loop_
_publ_author_name
'Cao, Jing'
'Jiang, Yi'
'Zhao, Jian-Min'
'Chen, Chuan-Feng'
_publ_section_title
;
 A pentiptycene-based bis(crown ether) host: synthesis and its
 complexation with cyclobis(paraquat-p-phenylene).
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1987
_journal_page_last               1989
_journal_paper_doi               10.1039/b900024k
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C124 H136 F24 N10 O20 P4'
_chemical_formula_weight         2666.31
_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                94.03(3)
_cell_angle_beta                 96.82(3)
_cell_angle_gamma                116.28(3)
_cell_formula_units_Z            2
_cell_length_a                   16.438(3)
_cell_length_b                   17.451(4)
_cell_length_c                   24.315(5)
_cell_measurement_reflns_used    10735
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.065
_cell_measurement_theta_min      2.016
_cell_volume                     6151(2)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1512
_diffrn_reflns_av_sigmaI/netI    0.1728
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63850
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1684
_refine_ls_number_reflns         21680
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0589P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                11891
_reflns_number_total             21680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900024k.txt
_cod_data_source_block           r81127g1
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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               7104315
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 0.59748(8) 0.34895(7) 0.14115(4) 0.0375(3) Uani 1 1 d . . .
P2 P 0.55410(8) 0.17415(7) 0.40177(4) 0.0369(3) Uani 1 1 d . . .
P3 P 0.83108(8) 0.13566(7) 0.04188(4) 0.0379(3) Uani 1 1 d . . .
P4 P 0.20938(8) 0.05100(7) 0.52417(4) 0.0405(3) Uani 1 1 d . . .
F1 F 0.5450(2) 0.3944(2) 0.16918(13) 0.0828(10) Uani 1 1 d U A .
F2 F 0.6477(2) 0.3001(2) 0.11356(12) 0.0811(10) Uani 1 1 d U A .
F3 F 0.6780(4) 0.3830(5) 0.1915(2) 0.0781(19) Uani 0.683(8) 1 d PU A 1
F4 F 0.6564(3) 0.4258(3) 0.1091(3) 0.0761(18) Uani 0.683(8) 1 d PU A 1
F5 F 0.5179(4) 0.3134(4) 0.0870(2) 0.0694(17) Uani 0.683(8) 1 d PU A 1
F6 F 0.5375(4) 0.2705(4) 0.1705(3) 0.0725(18) Uani 0.683(8) 1 d PU A 1
F3' F 0.6390(10) 0.3370(9) 0.2024(5) 0.072(3) Uani 0.317(8) 1 d PU A 2
F4' F 0.6707(7) 0.4471(7) 0.1523(6) 0.082(4) Uani 0.317(8) 1 d PU A 2
F5' F 0.5544(10) 0.3637(10) 0.0872(5) 0.083(4) Uani 0.317(8) 1 d PU A 2
F6' F 0.5218(7) 0.2519(6) 0.1353(5) 0.052(3) Uani 0.317(8) 1 d PU A 2
F7 F 0.5091(2) 0.23304(18) 0.42021(11) 0.0640(8) Uani 1 1 d . . .
F8 F 0.46948(18) 0.09205(17) 0.41653(10) 0.0612(8) Uani 1 1 d . . .
F9 F 0.5986(2) 0.1135(2) 0.38291(11) 0.0687(8) Uani 1 1 d . . .
F10 F 0.63831(17) 0.25521(19) 0.38645(11) 0.0690(9) Uani 1 1 d . . .
F11 F 0.50020(17) 0.15721(17) 0.33941(9) 0.0538(7) Uani 1 1 d . . .
F12 F 0.60886(17) 0.19096(16) 0.46378(9) 0.0513(7) Uani 1 1 d . . .
F13 F 0.7854(2) 0.19918(17) 0.05107(11) 0.0601(8) Uani 1 1 d . . .
F14 F 0.75905(18) 0.08763(17) -0.01375(10) 0.0596(8) Uani 1 1 d . . .
F15 F 0.87765(18) 0.07359(16) 0.03338(9) 0.0492(7) Uani 1 1 d . . .
F16 F 0.9049(2) 0.18541(18) 0.09734(9) 0.0610(8) Uani 1 1 d . . .
F17 F 0.7636(2) 0.07068(18) 0.07751(11) 0.0644(8) Uani 1 1 d . . .
F18 F 0.89897(18) 0.20226(16) 0.00642(10) 0.0542(7) Uani 1 1 d . . .
F19 F 0.1432(2) 0.07888(19) 0.48738(9) 0.0619(8) Uani 1 1 d . . .
F20 F 0.24954(18) 0.13775(16) 0.56671(9) 0.0541(7) Uani 1 1 d . . .
F21 F 0.27710(17) 0.02341(16) 0.56086(9) 0.0509(7) Uani 1 1 d . . .
F22 F 0.17189(19) -0.03574(16) 0.48223(9) 0.0565(7) Uani 1 1 d . . .
F23 F 0.28761(19) 0.09847(17) 0.48731(9) 0.0592(8) Uani 1 1 d . . .
F24 F 0.13093(17) 0.00311(16) 0.56089(9) 0.0502(7) Uani 1 1 d . . .
O1 O 0.09372(17) 0.57067(16) 0.37792(9) 0.0276(6) Uani 1 1 d . . .
O2 O -0.05861(17) 0.43980(16) 0.42202(9) 0.0302(6) Uani 1 1 d . . .
O3 O -0.16083(18) 0.26154(15) 0.41637(9) 0.0299(6) Uani 1 1 d . . .
O4 O -0.10078(17) 0.16612(16) 0.35412(9) 0.0290(6) Uani 1 1 d . . .
O5 O 0.07834(17) 0.20818(15) 0.34715(9) 0.0294(6) Uani 1 1 d . . .
O6 O 0.15433(17) 0.31948(16) 0.46044(9) 0.0303(6) Uani 1 1 d . . .
O7 O 0.27286(18) 0.50253(16) 0.47283(9) 0.0341(7) Uani 1 1 d . . .
O8 O 0.26789(17) 0.63328(17) 0.41611(9) 0.0322(7) Uani 1 1 d . . .
O9 O 0.05689(16) 0.39847(15) 0.10668(9) 0.0242(6) Uani 1 1 d . . .
O10 O -0.0626(2) 0.47824(19) 0.06374(11) 0.0418(7) Uani 1 1 d . . .
O11 O 0.42396(16) 0.51073(15) 0.20091(9) 0.0257(6) Uani 1 1 d . . .
O12 O 0.6040(2) 0.65368(18) 0.25446(12) 0.0485(9) Uani 1 1 d . . .
O13 O 0.25713(17) 0.06431(15) 0.16592(9) 0.0290(6) Uani 1 1 d . . .
O14 O 0.33241(18) -0.02332(16) 0.23209(10) 0.0323(6) Uani 1 1 d . . .
O15 O 0.24859(19) -0.12401(18) 0.32159(10) 0.0395(7) Uani 1 1 d . . .
O16 O 0.06825(19) -0.23137(18) 0.34720(11) 0.0420(8) Uani 1 1 d . . .
O17 O -0.07438(19) -0.33774(17) 0.27712(10) 0.0408(8) Uani 1 1 d . . .
O18 O -0.0764(2) -0.34361(17) 0.15258(11) 0.0479(9) Uani 1 1 d . . .
O19 O -0.01567(18) -0.17035(16) 0.12951(9) 0.0327(7) Uani 1 1 d . . .
O20 O 0.07902(17) 0.01321(15) 0.12711(9) 0.0299(6) Uani 1 1 d . . .
N1 N 0.7114(2) -0.15846(19) 0.24975(12) 0.0290(8) Uani 1 1 d . . .
N2 N 1.1900(2) 0.02970(18) 0.31997(11) 0.0251(7) Uani 1 1 d . . .
N3 N 1.1922(2) 0.39814(18) 0.30747(11) 0.0260(7) Uani 1 1 d . . .
N4 N 0.7161(2) 0.21760(19) 0.22214(11) 0.0276(8) Uani 1 1 d . . .
C1 C -0.0015(3) 0.5442(2) 0.35906(14) 0.0289(9) Uani 1 1 d . . .
H1A H -0.0264 0.4942 0.3292 0.035 Uiso 1 1 calc R . .
H1B H -0.0094 0.5919 0.3435 0.035 Uiso 1 1 calc R . .
C2 C -0.0523(3) 0.5199(2) 0.40748(14) 0.0303(9) Uani 1 1 d . . .
H2A H -0.0196 0.5655 0.4400 0.036 Uiso 1 1 calc R . .
H2B H -0.1149 0.5146 0.3973 0.036 Uiso 1 1 calc R . .
C3 C -0.1300(3) 0.4022(2) 0.45494(14) 0.0305(9) Uani 1 1 d . . .
H3A H -0.1893 0.3944 0.4341 0.037 Uiso 1 1 calc R . .
H3B H -0.1155 0.4412 0.4902 0.037 Uiso 1 1 calc R . .
C4 C -0.1378(3) 0.3165(2) 0.46782(13) 0.0315(10) Uani 1 1 d . . .
H4A H -0.0786 0.3241 0.4887 0.038 Uiso 1 1 calc R . .
H4B H -0.1860 0.2906 0.4911 0.038 Uiso 1 1 calc R . .
C5 C -0.1856(3) 0.1742(2) 0.42322(14) 0.0301(9) Uani 1 1 d . . .
H5A H -0.2455 0.1476 0.4365 0.036 Uiso 1 1 calc R . .
H5B H -0.1386 0.1708 0.4510 0.036 Uiso 1 1 calc R . .
C6 C -0.1920(3) 0.1281(2) 0.36752(14) 0.0290(9) Uani 1 1 d . . .
H6A H -0.2140 0.0657 0.3693 0.035 Uiso 1 1 calc R . .
H6B H -0.2352 0.1355 0.3389 0.035 Uiso 1 1 calc R . .
C7 C -0.0845(3) 0.1338(2) 0.30553(13) 0.0251(9) Uani 1 1 d . . .
C8 C -0.1520(3) 0.0855(2) 0.26000(13) 0.0285(9) Uani 1 1 d . . .
H8 H -0.2151 0.0678 0.2621 0.034 Uiso 1 1 calc R . .
C9 C -0.1265(3) 0.0629(2) 0.21099(15) 0.0328(10) Uani 1 1 d . . .
H9 H -0.1724 0.0308 0.1793 0.039 Uiso 1 1 calc R . .
C10 C -0.0355(3) 0.0868(2) 0.20814(14) 0.0334(10) Uani 1 1 d . . .
H10 H -0.0186 0.0716 0.1745 0.040 Uiso 1 1 calc R . .
C11 C 0.0317(3) 0.1332(2) 0.25463(14) 0.0296(9) Uani 1 1 d . . .
H11 H 0.0944 0.1486 0.2528 0.036 Uiso 1 1 calc R . .
C12 C 0.0083(3) 0.1569(2) 0.30321(14) 0.0265(9) Uani 1 1 d . . .
C13 C 0.0694(3) 0.1825(2) 0.40208(14) 0.0320(10) Uani 1 1 d . . .
H13A H 0.1229 0.1734 0.4165 0.038 Uiso 1 1 calc R . .
H13B H 0.0132 0.1270 0.3993 0.038 Uiso 1 1 calc R . .
C14 C 0.0640(3) 0.2483(2) 0.44236(14) 0.0312(10) Uani 1 1 d . . .
H14A H 0.0222 0.2695 0.4241 0.037 Uiso 1 1 calc R . .
H14B H 0.0389 0.2218 0.4751 0.037 Uiso 1 1 calc R . .
C15 C 0.1495(3) 0.3814(2) 0.49893(14) 0.0296(9) Uani 1 1 d . . .
H15A H 0.1239 0.3545 0.5315 0.036 Uiso 1 1 calc R . .
H15B H 0.1084 0.4035 0.4809 0.036 Uiso 1 1 calc R . .
C16 C 0.2453(3) 0.4551(2) 0.51811(14) 0.0321(10) Uani 1 1 d . . .
H16A H 0.2451 0.4931 0.5502 0.039 Uiso 1 1 calc R . .
H16B H 0.2889 0.4322 0.5301 0.039 Uiso 1 1 calc R . .
C17 C 0.3376(3) 0.5902(2) 0.49095(13) 0.0294(9) Uani 1 1 d . . .
H17A H 0.3960 0.5941 0.5103 0.035 Uiso 1 1 calc R . .
H17B H 0.3132 0.6175 0.5172 0.035 Uiso 1 1 calc R . .
C18 C 0.3536(2) 0.6351(2) 0.43975(14) 0.0313(10) Uani 1 1 d . . .
H18A H 0.4022 0.6955 0.4500 0.038 Uiso 1 1 calc R . .
H18B H 0.3735 0.6051 0.4123 0.038 Uiso 1 1 calc R . .
C19 C 0.2446(2) 0.6189(2) 0.35881(13) 0.0246(9) Uani 1 1 d . . .
C20 C 0.3069(3) 0.6350(2) 0.32212(14) 0.0265(9) Uani 1 1 d . . .
H20 H 0.3708 0.6581 0.3359 0.032 Uiso 1 1 calc R . .
C21 C 0.2744(2) 0.6168(2) 0.26468(13) 0.0239(8) Uani 1 1 d . . .
C22 C 0.1817(2) 0.5854(2) 0.24415(13) 0.0239(8) Uani 1 1 d . . .
C23 C 0.1188(2) 0.5718(2) 0.28094(14) 0.0258(9) Uani 1 1 d . . .
H23 H 0.0554 0.5521 0.2670 0.031 Uiso 1 1 calc R . .
C24 C 0.1504(2) 0.5873(2) 0.33809(13) 0.0242(8) Uani 1 1 d . . .
C25 C 0.3326(2) 0.6253(2) 0.21922(13) 0.0243(8) Uani 1 1 d . . .
H25 H 0.3997 0.6484 0.2342 0.029 Uiso 1 1 calc R . .
C26 C 0.3119(3) 0.6805(2) 0.17903(13) 0.0251(9) Uani 1 1 d . . .
C27 C 0.3762(3) 0.7525(2) 0.16069(14) 0.0297(9) Uani 1 1 d . . .
H27 H 0.4399 0.7743 0.1747 0.036 Uiso 1 1 calc R . .
C28 C 0.3461(3) 0.7929(2) 0.12146(14) 0.0347(10) Uani 1 1 d . . .
H28 H 0.3898 0.8433 0.1093 0.042 Uiso 1 1 calc R . .
C29 C 0.2544(3) 0.7609(2) 0.10003(15) 0.0363(10) Uani 1 1 d . . .
H29 H 0.2353 0.7886 0.0727 0.044 Uiso 1 1 calc R . .
C30 C 0.1886(3) 0.6876(2) 0.11831(14) 0.0306(9) Uani 1 1 d . . .
H30 H 0.1250 0.6652 0.1037 0.037 Uiso 1 1 calc R . .
C31 C 0.2187(3) 0.6487(2) 0.15829(13) 0.0271(9) Uani 1 1 d . . .
C32 C 0.1585(3) 0.5662(2) 0.18049(13) 0.0250(9) Uani 1 1 d . . .
H32 H 0.0914 0.5433 0.1658 0.030 Uiso 1 1 calc R . .
C33 C 0.1972(2) 0.5056(2) 0.16323(13) 0.0230(8) Uani 1 1 d . . .
C34 C 0.1499(2) 0.4279(2) 0.12621(13) 0.0236(9) Uani 1 1 d . . .
C35 C 0.1965(2) 0.3825(2) 0.11131(13) 0.0227(8) Uani 1 1 d . . .
C36 C 0.2896(2) 0.4115(2) 0.13446(13) 0.0236(8) Uani 1 1 d . . .
C37 C 0.3356(2) 0.4869(2) 0.17274(13) 0.0232(9) Uani 1 1 d . . .
C38 C 0.2904(2) 0.5354(2) 0.18519(13) 0.0231(9) Uani 1 1 d . . .
C39 C 0.0389(3) 0.4193(3) 0.05138(14) 0.0334(10) Uani 1 1 d . . .
H39A H 0.0495 0.3824 0.0232 0.040 Uiso 1 1 calc R . .
H39B H 0.0812 0.4803 0.0493 0.040 Uiso 1 1 calc R . .
C40 C -0.0579(3) 0.4048(2) 0.03956(16) 0.0348(10) Uani 1 1 d . . .
H40A H -0.0791 0.3948 -0.0013 0.042 Uiso 1 1 calc R . .
H40B H -0.0982 0.3532 0.0555 0.042 Uiso 1 1 calc R . .
C41 C -0.1540(3) 0.4666(4) 0.05515(19) 0.0601(15) Uani 1 1 d . . .
H41A H -0.1777 0.4551 0.0149 0.090 Uiso 1 1 calc R . .
H41B H -0.1554 0.5190 0.0714 0.090 Uiso 1 1 calc R . .
H41C H -0.1924 0.4177 0.0732 0.090 Uiso 1 1 calc R . .
C42 C 0.4966(2) 0.5607(2) 0.17199(14) 0.0305(9) Uani 1 1 d . . .
H42A H 0.4899 0.6117 0.1615 0.037 Uiso 1 1 calc R . .
H42B H 0.4938 0.5256 0.1373 0.037 Uiso 1 1 calc R . .
C43 C 0.5874(3) 0.5893(3) 0.20955(16) 0.0395(11) Uani 1 1 d . . .
H43A H 0.5886 0.5387 0.2249 0.047 Uiso 1 1 calc R . .
H43B H 0.6374 0.6121 0.1871 0.047 Uiso 1 1 calc R . .
C44 C 0.5700(3) 0.6202(3) 0.30316(17) 0.0512(13) Uani 1 1 d . . .
H44A H 0.5034 0.5835 0.2940 0.077 Uiso 1 1 calc R . .
H44B H 0.5831 0.6680 0.3321 0.077 Uiso 1 1 calc R . .
H44C H 0.6001 0.5861 0.3169 0.077 Uiso 1 1 calc R . .
C45 C 0.3314(3) 0.3570(2) 0.11060(13) 0.0257(9) Uani 1 1 d . . .
H45 H 0.3974 0.3775 0.1271 0.031 Uiso 1 1 calc R . .
C46 C 0.3162(3) 0.3615(2) 0.04727(13) 0.0255(9) Uani 1 1 d . . .
C47 C 0.3847(3) 0.3922(2) 0.01472(14) 0.0317(10) Uani 1 1 d . . .
H47 H 0.4473 0.4105 0.0302 0.038 Uiso 1 1 calc R . .
C48 C 0.3586(3) 0.3954(3) -0.04195(15) 0.0381(11) Uani 1 1 d . . .
H48 H 0.4046 0.4169 -0.0649 0.046 Uiso 1 1 calc R . .
C49 C 0.2688(3) 0.3685(2) -0.06480(14) 0.0366(11) Uani 1 1 d . . .
H49 H 0.2532 0.3714 -0.1032 0.044 Uiso 1 1 calc R . .
C50 C 0.1994(3) 0.3365(2) -0.03189(14) 0.0287(9) Uani 1 1 d . . .
H50 H 0.1368 0.3178 -0.0476 0.034 Uiso 1 1 calc R . .
C51 C 0.2241(3) 0.3326(2) 0.02423(13) 0.0257(9) Uani 1 1 d . . .
C52 C 0.1598(2) 0.3035(2) 0.06747(13) 0.0239(8) Uani 1 1 d . . .
H52 H 0.0936 0.2825 0.0511 0.029 Uiso 1 1 calc R . .
C53 C 0.2701(2) 0.2639(2) 0.11700(13) 0.0225(8) Uani 1 1 d . . .
C54 C 0.2997(2) 0.2089(2) 0.14102(13) 0.0235(8) Uani 1 1 d . . .
H54 H 0.3629 0.2284 0.1556 0.028 Uiso 1 1 calc R . .
C55 C 0.2353(3) 0.1250(2) 0.14334(14) 0.0260(9) Uani 1 1 d . . .
C56 C 0.3495(3) 0.0761(2) 0.16677(16) 0.0352(10) Uani 1 1 d . . .
H56A H 0.3924 0.1230 0.1967 0.042 Uiso 1 1 calc R . .
H56B H 0.3694 0.0914 0.1305 0.042 Uiso 1 1 calc R . .
C57 C 0.3489(3) -0.0070(2) 0.17730(15) 0.0338(10) Uani 1 1 d . . .
H57A H 0.3003 -0.0545 0.1498 0.041 Uiso 1 1 calc R . .
H57B H 0.4089 -0.0047 0.1726 0.041 Uiso 1 1 calc R . .
C58 C 0.3306(3) -0.1023(3) 0.24403(16) 0.0387(10) Uani 1 1 d . . .
H58A H 0.3842 -0.1061 0.2318 0.046 Uiso 1 1 calc R . .
H58B H 0.2742 -0.1507 0.2222 0.046 Uiso 1 1 calc R . .
C59 C 0.3325(3) -0.1117(3) 0.30397(16) 0.0442(11) Uani 1 1 d . . .
H59A H 0.3438 -0.1617 0.3110 0.053 Uiso 1 1 calc R . .
H59B H 0.3839 -0.0594 0.3263 0.053 Uiso 1 1 calc R . .
C60 C 0.2310(3) -0.1721(3) 0.36682(16) 0.0433(12) Uani 1 1 d . . .
H60A H 0.2846 -0.1441 0.3974 0.052 Uiso 1 1 calc R . .
H60B H 0.2230 -0.2307 0.3547 0.052 Uiso 1 1 calc R . .
C61 C 0.1481(3) -0.1789(3) 0.38795(15) 0.0407(11) Uani 1 1 d . . .
H61A H 0.1433 -0.2047 0.4231 0.049 Uiso 1 1 calc R . .
H61B H 0.1524 -0.1206 0.3960 0.049 Uiso 1 1 calc R . .
C62 C -0.0155(3) -0.2429(2) 0.36071(15) 0.0362(11) Uani 1 1 d . . .
C63 C -0.0248(3) -0.2019(3) 0.40781(16) 0.0422(11) Uani 1 1 d . . .
H63 H 0.0278 -0.1640 0.4343 0.051 Uiso 1 1 calc R . .
C64 C -0.1134(3) -0.2167(3) 0.41640(17) 0.0434(11) Uani 1 1 d . . .
H64 H -0.1206 -0.1868 0.4482 0.052 Uiso 1 1 calc R . .
C65 C -0.1899(3) -0.2743(3) 0.37897(17) 0.0471(12) Uani 1 1 d . . .
H65 H -0.2496 -0.2848 0.3854 0.057 Uiso 1 1 calc R . .
C66 C -0.1800(3) -0.3169(3) 0.33194(17) 0.0443(12) Uani 1 1 d . . .
H66 H -0.2328 -0.3566 0.3062 0.053 Uiso 1 1 calc R . .
C67 C -0.0929(3) -0.3015(3) 0.32252(16) 0.0362(10) Uani 1 1 d . . .
C68 C -0.1504(3) -0.3927(3) 0.23403(16) 0.0468(13) Uani 1 1 d . . .
H68A H -0.1877 -0.3631 0.2225 0.056 Uiso 1 1 calc R . .
H68B H -0.1904 -0.4465 0.2480 0.056 Uiso 1 1 calc R . .
C69 C -0.1119(3) -0.4128(3) 0.18560(17) 0.0483(13) Uani 1 1 d . . .
H69A H -0.0619 -0.4270 0.1997 0.058 Uiso 1 1 calc R . .
H69B H -0.1608 -0.4646 0.1613 0.058 Uiso 1 1 calc R . .
C70 C 0.0100(3) -0.2740(3) 0.17682(16) 0.0373(10) Uani 1 1 d . . .
H70A H 0.0555 -0.2957 0.1868 0.045 Uiso 1 1 calc R . .
H70B H 0.0041 -0.2445 0.2113 0.045 Uiso 1 1 calc R . .
C71 C 0.0412(3) -0.2124(3) 0.13491(16) 0.0419(11) Uani 1 1 d . . .
H71A H 0.1062 -0.1693 0.1475 0.050 Uiso 1 1 calc R . .
H71B H 0.0365 -0.2441 0.0983 0.050 Uiso 1 1 calc R . .
C72 C -0.0135(3) -0.1302(2) 0.08004(15) 0.0402(11) Uani 1 1 d . . .
H72A H -0.0687 -0.1208 0.0733 0.048 Uiso 1 1 calc R . .
H72B H -0.0171 -0.1704 0.0479 0.048 Uiso 1 1 calc R . .
C73 C 0.0676(4) -0.0483(3) 0.08182(16) 0.0548(14) Uani 1 1 d . . .
H73A H 0.1228 -0.0581 0.0850 0.066 Uiso 1 1 calc R . .
H73B H 0.0626 -0.0249 0.0463 0.066 Uiso 1 1 calc R . .
C74 C 0.1427(2) 0.0966(2) 0.12268(13) 0.0246(9) Uani 1 1 d . . .
C75 C 0.1133(2) 0.1514(2) 0.09785(13) 0.0250(9) Uani 1 1 d . . .
H75 H 0.0502 0.1319 0.0830 0.030 Uiso 1 1 calc R . .
C76 C 0.1780(3) 0.2355(2) 0.09514(13) 0.0250(9) Uani 1 1 d . . .
C77 C 0.7593(3) -0.1693(2) 0.21136(15) 0.0325(10) Uani 1 1 d . . .
H77 H 0.7284 -0.1958 0.1745 0.039 Uiso 1 1 calc R . .
C78 C 0.8520(3) -0.1428(2) 0.22464(14) 0.0323(10) Uani 1 1 d . . .
H78 H 0.8849 -0.1510 0.1971 0.039 Uiso 1 1 calc R . .
C79 C 0.8982(3) -0.1037(2) 0.27898(14) 0.0268(9) Uani 1 1 d . . .
C80 C 0.8452(3) -0.0980(2) 0.31838(14) 0.0316(9) Uani 1 1 d . . .
H80 H 0.8733 -0.0748 0.3562 0.038 Uiso 1 1 calc R . .
C81 C 0.7531(3) -0.1258(2) 0.30279(15) 0.0340(10) Uani 1 1 d . . .
H81 H 0.7177 -0.1218 0.3300 0.041 Uiso 1 1 calc R . .
C82 C 1.0004(3) -0.0625(2) 0.29356(13) 0.0244(8) Uani 1 1 d . . .
C83 C 1.0568(3) -0.0548(2) 0.25327(14) 0.0292(9) Uani 1 1 d . . .
H83 H 1.0299 -0.0820 0.2159 0.035 Uiso 1 1 calc R . .
C84 C 1.1505(3) -0.0085(2) 0.26727(14) 0.0313(9) Uani 1 1 d . . .
H84 H 1.1880 -0.0033 0.2395 0.038 Uiso 1 1 calc R . .
C85 C 1.1388(3) 0.0205(2) 0.36021(14) 0.0300(9) Uani 1 1 d . . .
H85 H 1.1679 0.0460 0.3975 0.036 Uiso 1 1 calc R . .
C86 C 1.0452(3) -0.0252(2) 0.34824(14) 0.0309(10) Uani 1 1 d . . .
H86 H 1.0100 -0.0318 0.3774 0.037 Uiso 1 1 calc R . .
C87 C 1.2918(3) 0.0902(2) 0.33354(15) 0.0296(9) Uani 1 1 d . . .
H87A H 1.3177 0.0835 0.3707 0.035 Uiso 1 1 calc R . .
H87B H 1.3241 0.0771 0.3053 0.035 Uiso 1 1 calc R . .
C88 C 1.3038(2) 0.1809(2) 0.33339(14) 0.0276(9) Uani 1 1 d . . .
C89 C 1.3019(3) 0.2282(2) 0.38152(14) 0.0306(9) Uani 1 1 d . . .
H89 H 1.3011 0.2063 0.4162 0.037 Uiso 1 1 calc R . .
C90 C 1.3011(2) 0.3067(2) 0.37894(14) 0.0289(9) Uani 1 1 d . . .
H90 H 1.2994 0.3382 0.4119 0.035 Uiso 1 1 calc R . .
C91 C 1.3028(2) 0.3400(2) 0.32852(14) 0.0262(9) Uani 1 1 d . . .
C92 C 1.3103(3) 0.2961(2) 0.28136(14) 0.0314(10) Uani 1 1 d . . .
H92 H 1.3160 0.3204 0.2474 0.038 Uiso 1 1 calc R . .
C93 C 1.3095(3) 0.2164(2) 0.28356(14) 0.0331(10) Uani 1 1 d . . .
H93 H 1.3129 0.1858 0.2507 0.040 Uiso 1 1 calc R . .
C94 C 1.2921(3) 0.4215(2) 0.32567(15) 0.0299(9) Uani 1 1 d . . .
H94A H 1.3147 0.4572 0.3629 0.036 Uiso 1 1 calc R . .
H94B H 1.3290 0.4555 0.2987 0.036 Uiso 1 1 calc R . .
C95 C 1.1398(3) 0.4020(2) 0.34532(14) 0.0276(9) Uani 1 1 d . . .
H95 H 1.1674 0.4240 0.3833 0.033 Uiso 1 1 calc R . .
C96 C 1.0464(3) 0.3741(2) 0.32932(13) 0.0261(9) Uani 1 1 d . . .
H96 H 1.0100 0.3767 0.3562 0.031 Uiso 1 1 calc R . .
C97 C 1.0058(2) 0.3419(2) 0.27317(13) 0.0243(9) Uani 1 1 d . . .
C98 C 1.0622(3) 0.3405(2) 0.23559(13) 0.0280(9) Uani 1 1 d . . .
H98 H 1.0368 0.3196 0.1972 0.034 Uiso 1 1 calc R . .
C99 C 1.1537(3) 0.3685(2) 0.25313(14) 0.0314(10) Uani 1 1 d . . .
H99 H 1.1914 0.3673 0.2266 0.038 Uiso 1 1 calc R . .
C100 C 0.9050(3) 0.3071(2) 0.25475(13) 0.0246(9) Uani 1 1 d . . .
C101 C 0.8447(3) 0.2980(2) 0.29294(14) 0.0277(9) Uani 1 1 d . . .
H101 H 0.8688 0.3232 0.3309 0.033 Uiso 1 1 calc R . .
C102 C 0.7508(3) 0.2529(2) 0.27580(14) 0.0316(10) Uani 1 1 d . . .
H102 H 0.7105 0.2466 0.3020 0.038 Uiso 1 1 calc R . .
C103 C 0.7713(3) 0.2317(3) 0.18334(14) 0.0330(10) Uani 1 1 d . . .
H103 H 0.7450 0.2103 0.1451 0.040 Uiso 1 1 calc R . .
C104 C 0.8654(3) 0.2766(2) 0.19836(14) 0.0335(10) Uani 1 1 d . . .
H104 H 0.9035 0.2869 0.1705 0.040 Uiso 1 1 calc R . .
C105 C 0.6158(3) 0.1529(2) 0.20651(15) 0.0330(10) Uani 1 1 d . . .
H10A H 0.5918 0.1560 0.1678 0.040 Uiso 1 1 calc R . .
H10B H 0.5793 0.1655 0.2321 0.040 Uiso 1 1 calc R . .
C106 C 0.6084(3) 0.0639(2) 0.21099(14) 0.0296(9) Uani 1 1 d . . .
C107 C 0.6257(3) 0.0192(2) 0.16843(15) 0.0320(10) Uani 1 1 d . . .
H107 H 0.6374 0.0425 0.1344 0.038 Uiso 1 1 calc R . .
C108 C 0.6261(2) -0.0588(2) 0.17458(14) 0.0315(10) Uani 1 1 d . . .
H108 H 0.6381 -0.0887 0.1450 0.038 Uiso 1 1 calc R . .
C109 C 0.6086(2) -0.0934(2) 0.22478(15) 0.0296(9) Uani 1 1 d . . .
C110 C 0.5880(3) -0.0505(2) 0.26687(15) 0.0318(10) Uani 1 1 d . . .
H110 H 0.5737 -0.0749 0.3003 0.038 Uiso 1 1 calc R . .
C111 C 0.5881(3) 0.0279(2) 0.26032(15) 0.0342(10) Uani 1 1 d . . .
H111 H 0.5745 0.0573 0.2894 0.041 Uiso 1 1 calc R . .
C112 C 0.6131(3) -0.1773(2) 0.23283(16) 0.0340(10) Uani 1 1 d . . .
H11A H 0.5772 -0.2045 0.2621 0.041 Uiso 1 1 calc R . .
H11B H 0.5862 -0.2178 0.1975 0.041 Uiso 1 1 calc R . .
N5 N 0.4708(3) 0.1949(3) 0.63152(17) 0.0574(12) Uani 1 1 d . . .
C113 C 0.4762(3) 0.1484(3) 0.59868(19) 0.0476(13) Uani 1 1 d . . .
C114 C 0.4832(4) 0.0896(3) 0.5571(2) 0.0626(15) Uani 1 1 d . . .
H11C H 0.4347 0.0744 0.5246 0.094 Uiso 1 1 calc R . .
H11D H 0.4760 0.0373 0.5729 0.094 Uiso 1 1 calc R . .
H11E H 0.5435 0.1172 0.5454 0.094 Uiso 1 1 calc R . .
N6 N 0.4801(3) 0.0448(3) 0.07465(15) 0.0637(13) Uani 1 1 d . . .
C115 C 0.5148(4) 0.0895(4) 0.04388(18) 0.0544(13) Uani 1 1 d . . .
C116 C 0.5609(4) 0.1466(4) 0.0046(2) 0.0812(19) Uani 1 1 d . . .
H11F H 0.5865 0.2068 0.0220 0.122 Uiso 1 1 calc R . .
H11G H 0.5167 0.1367 -0.0291 0.122 Uiso 1 1 calc R . .
H11H H 0.6107 0.1349 -0.0054 0.122 Uiso 1 1 calc R . .
N7 N 0.5003(3) 0.5249(3) 0.4171(2) 0.0774(14) Uani 1 1 d . . .
C117 C 0.5440(3) 0.5922(3) 0.4425(2) 0.0533(13) Uani 1 1 d . . .
C118 C 0.5980(3) 0.6786(3) 0.47321(19) 0.0567(14) Uani 1 1 d . . .
H11I H 0.5982 0.7212 0.4490 0.085 Uiso 1 1 calc R . .
H11J H 0.6613 0.6884 0.4852 0.085 Uiso 1 1 calc R . .
H11K H 0.5710 0.6844 0.5061 0.085 Uiso 1 1 calc R . .
N8 N 0.7276(3) 0.4498(3) 0.33180(18) 0.0836(17) Uani 1 1 d . . .
C119 C 0.6499(4) 0.4159(3) 0.32451(18) 0.0564(14) Uani 1 1 d . . .
C120 C 0.5512(3) 0.3736(3) 0.3142(2) 0.0626(15) Uani 1 1 d . . .
H12A H 0.5289 0.3775 0.2758 0.094 Uiso 1 1 calc R . .
H12B H 0.5284 0.4014 0.3404 0.094 Uiso 1 1 calc R . .
H12C H 0.5288 0.3127 0.3192 0.094 Uiso 1 1 calc R . .
N9 N 0.7793(3) 0.8762(3) 0.09410(17) 0.0751(15) Uani 1 1 d . . .
C121 C 0.7419(3) 0.8724(3) 0.05098(17) 0.0478(12) Uani 1 1 d . . .
C122 C 0.6953(4) 0.8691(3) -0.00363(18) 0.0667(16) Uani 1 1 d . . .
H12D H 0.6890 0.9221 -0.0057 0.100 Uiso 1 1 calc R . .
H12E H 0.6341 0.8193 -0.0106 0.100 Uiso 1 1 calc R . .
H12F H 0.7309 0.8635 -0.0319 0.100 Uiso 1 1 calc R . .
N10 N 0.5378(3) 0.7340(3) 0.08842(15) 0.0522(10) Uani 1 1 d . . .
C123 C 0.4678(3) 0.6825(3) 0.06508(17) 0.0432(11) Uani 1 1 d . . .
C124 C 0.3790(4) 0.6152(3) 0.03622(19) 0.0596(15) Uani 1 1 d . . .
H12G H 0.3699 0.5593 0.0471 0.089 Uiso 1 1 calc R . .
H12H H 0.3775 0.6132 -0.0043 0.089 Uiso 1 1 calc R . .
H12I H 0.3298 0.6278 0.0465 0.089 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
F5' P1 F3 149.0(5) . . ?
F5' P1 F6 118.8(5) . . ?
F3 P1 F6 91.5(3) . . ?
F5' P1 F4' 90.1(6) . . ?
F3 P1 F4' 59.5(5) . . ?
F6 P1 F4' 143.6(5) . . ?
F5' P1 F6' 92.9(6) . . ?
F3 P1 F6' 118.0(4) . . ?
F6 P1 F6' 31.6(3) . . ?
F4' P1 F6' 174.9(6) . . ?
F5' P1 F1 83.9(6) . . ?
F3 P1 F1 93.5(3) . . ?
F6 P1 F1 84.2(3) . . ?
F4' P1 F1 76.8(5) . . ?
F6' P1 F1 99.3(4) . . ?
F5' P1 F4 59.5(5) . . ?
F3 P1 F4 90.3(3) . . ?
F6 P1 F4 177.7(3) . . ?
F4' P1 F4 38.7(4) . . ?
F6' P1 F4 146.1(4) . . ?
F1 P1 F4 97.0(3) . . ?
F5' P1 F2 96.7(6) . . ?
F3 P1 F2 86.9(3) . . ?
F6 P1 F2 93.8(3) . . ?
F4' P1 F2 105.1(5) . . ?
F6' P1 F2 78.8(4) . . ?
F1 P1 F2 177.98(19) . . ?
F4 P1 F2 84.9(3) . . ?
F5' P1 F5 30.1(5) . . ?
F3 P1 F5 176.9(3) . . ?
F6 P1 F5 90.1(3) . . ?
F4' P1 F5 120.0(5) . . ?
F6' P1 F5 62.8(4) . . ?
F1 P1 F5 89.2(2) . . ?
F4 P1 F5 88.0(3) . . ?
F2 P1 F5 90.4(2) . . ?
F5' P1 F3' 174.7(8) . . ?
F3 P1 F3' 31.3(4) . . ?
F6 P1 F3' 60.3(5) . . ?
F4' P1 F3' 88.9(6) . . ?
F6' P1 F3' 87.8(5) . . ?
F1 P1 F3' 90.8(5) . . ?
F4 P1 F3' 121.6(5) . . ?
F2 P1 F3' 88.6(5) . . ?
F5 P1 F3' 150.2(5) . . ?
F7 P2 F10 90.65(17) . . ?
F7 P2 F8 89.86(17) . . ?
F10 P2 F8 179.33(18) . . ?
F7 P2 F12 90.82(16) . . ?
F10 P2 F12 89.87(14) . . ?
F8 P2 F12 90.56(13) . . ?
F7 P2 F11 89.74(16) . . ?
F10 P2 F11 89.79(14) . . ?
F8 P2 F11 89.77(14) . . ?
F12 P2 F11 179.35(17) . . ?
F7 P2 F9 179.34(17) . . ?
F10 P2 F9 89.94(18) . . ?
F8 P2 F9 89.55(17) . . ?
F12 P2 F9 89.49(15) . . ?
F11 P2 F9 89.95(15) . . ?
F14 P3 F17 90.63(15) . . ?
F14 P3 F15 90.54(15) . . ?
F17 P3 F15 90.08(15) . . ?
F14 P3 F16 178.94(16) . . ?
F17 P3 F16 90.42(15) . . ?
F15 P3 F16 89.57(15) . . ?
F14 P3 F18 89.73(14) . . ?
F17 P3 F18 179.20(18) . . ?
F15 P3 F18 90.63(15) . . ?
F16 P3 F18 89.22(15) . . ?
F14 P3 F13 90.23(16) . . ?
F17 P3 F13 90.15(16) . . ?
F15 P3 F13 179.19(17) . . ?
F16 P3 F13 89.65(16) . . ?
F18 P3 F13 89.14(14) . . ?
F22 P4 F19 90.17(15) . . ?
F22 P4 F20 178.41(17) . . ?
F19 P4 F20 91.28(16) . . ?
F22 P4 F21 89.82(15) . . ?
F19 P4 F21 179.33(16) . . ?
F20 P4 F21 88.72(15) . . ?
F22 P4 F23 89.79(15) . . ?
F19 P4 F23 89.30(14) . . ?
F20 P4 F23 89.57(15) . . ?
F21 P4 F23 90.02(14) . . ?
F22 P4 F24 89.97(14) . . ?
F19 P4 F24 90.70(15) . . ?
F20 P4 F24 90.67(15) . . ?
F21 P4 F24 89.97(13) . . ?
F23 P4 F24 179.75(18) . . ?
C24 O1 C1 117.5(2) . . ?
C2 O2 C3 110.5(3) . . ?
C5 O3 C4 113.4(2) . . ?
C7 O4 C6 119.4(3) . . ?
C12 O5 C13 117.6(3) . . ?
C15 O6 C14 109.9(3) . . ?
C16 O7 C17 112.6(3) . . ?
C19 O8 C18 117.4(3) . . ?
C34 O9 C39 113.0(2) . . ?
C40 O10 C41 110.9(3) . . ?
C37 O11 C42 114.9(2) . . ?
C43 O12 C44 113.9(3) . . ?
C55 O13 C56 117.2(3) . . ?
C57 O14 C58 112.5(3) . . ?
C60 O15 C59 111.8(3) . . ?
C62 O16 C61 116.6(3) . . ?
C67 O17 C68 117.8(4) . . ?
C70 O18 C69 115.0(3) . . ?
C71 O19 C72 114.8(3) . . ?
C74 O20 C73 113.4(3) . . ?
C81 N1 C77 120.1(3) . . ?
C81 N1 C112 119.5(3) . . ?
C77 N1 C112 120.3(3) . . ?
C85 N2 C84 120.7(3) . . ?
C85 N2 C87 118.8(3) . . ?
C84 N2 C87 120.3(3) . . ?
C95 N3 C99 119.9(3) . . ?
C95 N3 C94 120.6(3) . . ?
C99 N3 C94 119.4(3) . . ?
C102 N4 C103 120.9(3) . . ?
C102 N4 C105 119.4(3) . . ?
C103 N4 C105 119.3(3) . . ?
O1 C1 C2 109.0(3) . . ?
O1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
O2 C2 C1 110.0(3) . . ?
O2 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
O2 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O2 C3 C4 109.5(3) . . ?
O2 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
O2 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
O3 C4 C3 108.3(3) . . ?
O3 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
O3 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
O3 C5 C6 107.2(3) . . ?
O3 C5 H5A 110.3 . . ?
C6 C5 H5A 110.3 . . ?
O3 C5 H5B 110.3 . . ?
C6 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
O4 C6 C5 106.2(3) . . ?
O4 C6 H6A 110.5 . . ?
C5 C6 H6A 110.5 . . ?
O4 C6 H6B 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
O4 C7 C8 124.3(4) . . ?
O4 C7 C12 115.3(3) . . ?
C8 C7 C12 120.3(3) . . ?
C7 C8 C9 119.3(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 O5 118.5(3) . . ?
C11 C12 C7 119.3(3) . . ?
O5 C12 C7 122.0(3) . . ?
O5 C13 C14 112.2(3) . . ?
O5 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
O5 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
O6 C14 C13 109.8(3) . . ?
O6 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
O6 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
O6 C15 C16 109.1(3) . . ?
O6 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
O6 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
O7 C16 C15 108.5(3) . . ?
O7 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
O7 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
O7 C17 C18 107.3(3) . . ?
O7 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
O7 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.5 . . ?
O8 C18 C17 107.4(3) . . ?
O8 C18 H18A 110.2 . . ?
C17 C18 H18A 110.2 . . ?
O8 C18 H18B 110.2 . . ?
C17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
O8 C19 C20 124.7(3) . . ?
O8 C19 C24 115.3(3) . . ?
C20 C19 C24 120.0(3) . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 C25 113.5(3) . . ?
C20 C21 C25 125.6(3) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 C32 113.6(3) . . ?
C23 C22 C32 126.1(3) . . ?
C24 C23 C22 119.0(3) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
O1 C24 C23 123.8(3) . . ?
O1 C24 C19 115.6(3) . . ?
C23 C24 C19 120.6(3) . . ?
C21 C25 C26 106.6(3) . . ?
C21 C25 C38 105.4(3) . . ?
C26 C25 C38 104.1(3) . . ?
C21 C25 H25 113.3 . . ?
C26 C25 H25 113.3 . . ?
C38 C25 H25 113.3 . . ?
C27 C26 C31 120.3(3) . . ?
C27 C26 C25 126.2(3) . . ?
C31 C26 C25 113.5(3) . . ?
C26 C27 C28 119.1(4) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 118.4(4) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C26 120.9(3) . . ?
C30 C31 C32 125.9(3) . . ?
C26 C31 C32 113.1(3) . . ?
C33 C32 C31 102.9(3) . . ?
C33 C32 C22 106.4(3) . . ?
C31 C32 C22 106.7(3) . . ?
C33 C32 H32 113.3 . . ?
C31 C32 H32 113.3 . . ?
C22 C32 H32 113.3 . . ?
C38 C33 C34 119.8(4) . . ?
C38 C33 C32 114.0(3) . . ?
C34 C33 C32 126.1(3) . . ?
C35 C34 O9 122.0(3) . . ?
C35 C34 C33 119.4(3) . . ?
O9 C34 C33 118.5(3) . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 C52 126.5(3) . . ?
C36 C35 C52 112.8(3) . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 C45 126.5(3) . . ?
C35 C36 C45 113.4(3) . . ?
C38 C37 O11 120.0(3) . . ?
C38 C37 C36 119.5(3) . . ?
O11 C37 C36 120.4(3) . . ?
C37 C38 C33 120.5(3) . . ?
C37 C38 C25 127.1(3) . . ?
C33 C38 C25 112.3(3) . . ?
O9 C39 C40 109.2(3) . . ?
O9 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
O9 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
O10 C40 C39 108.6(3) . . ?
O10 C40 H40A 110.0 . . ?
C39 C40 H40A 110.0 . . ?
O10 C40 H40B 110.0 . . ?
C39 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
O10 C41 H41A 109.5 . . ?
O10 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O10 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O11 C42 C43 109.0(3) . . ?
O11 C42 H42A 109.9 . . ?
C43 C42 H42A 109.9 . . ?
O11 C42 H42B 109.9 . . ?
C43 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
O12 C43 C42 112.9(4) . . ?
O12 C43 H43A 109.0 . . ?
C42 C43 H43A 109.0 . . ?
O12 C43 H43B 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
O12 C44 H44A 109.5 . . ?
O12 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O12 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C53 C45 C36 107.6(3) . . ?
C53 C45 C46 105.3(3) . . ?
C36 C45 C46 103.0(3) . . ?
C53 C45 H45 113.4 . . ?
C36 C45 H45 113.4 . . ?
C46 C45 H45 113.4 . . ?
C47 C46 C51 121.0(3) . . ?
C47 C46 C45 125.7(3) . . ?
C51 C46 C45 113.3(3) . . ?
C46 C47 C48 117.9(4) . . ?
C46 C47 H47 121.1 . . ?
C48 C47 H47 121.1 . . ?
C49 C48 C47 121.6(4) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C48 C49 C50 120.4(3) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 118.6(3) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C50 C51 C46 120.4(3) . . ?
C50 C51 C52 126.7(3) . . ?
C46 C51 C52 112.8(3) . . ?
C35 C52 C76 106.7(3) . . ?
C35 C52 C51 103.9(3) . . ?
C76 C52 C51 106.5(3) . . ?
C35 C52 H52 113.0 . . ?
C76 C52 H52 113.0 . . ?
C51 C52 H52 113.0 . . ?
C54 C53 C76 120.9(3) . . ?
C54 C53 C45 125.4(3) . . ?
C76 C53 C45 113.7(3) . . ?
C55 C54 C53 118.7(3) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C54 C55 O13 123.7(3) . . ?
C54 C55 C74 120.8(3) . . ?
O13 C55 C74 115.5(3) . . ?
O13 C56 C57 106.9(3) . . ?
O13 C56 H56A 110.3 . . ?
C57 C56 H56A 110.3 . . ?
O13 C56 H56B 110.3 . . ?
C57 C56 H56B 110.3 . . ?
H56A C56 H56B 108.6 . . ?
O14 C57 C56 110.4(3) . . ?
O14 C57 H57A 109.6 . . ?
C56 C57 H57A 109.6 . . ?
O14 C57 H57B 109.6 . . ?
C56 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
O14 C58 C59 112.9(4) . . ?
O14 C58 H58A 109.0 . . ?
C59 C58 H58A 109.0 . . ?
O14 C58 H58B 109.0 . . ?
C59 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
O15 C59 C58 111.9(3) . . ?
O15 C59 H59A 109.2 . . ?
C58 C59 H59A 109.2 . . ?
O15 C59 H59B 109.2 . . ?
C58 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
O15 C60 C61 111.8(4) . . ?
O15 C60 H60A 109.3 . . ?
C61 C60 H60A 109.3 . . ?
O15 C60 H60B 109.3 . . ?
C61 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?
O16 C61 C60 109.7(4) . . ?
O16 C61 H61A 109.7 . . ?
C60 C61 H61A 109.7 . . ?
O16 C61 H61B 109.7 . . ?
C60 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C63 C62 O16 124.0(4) . . ?
C63 C62 C67 120.8(4) . . ?
O16 C62 C67 115.2(4) . . ?
C62 C63 C64 119.0(4) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 H63 120.5 . . ?
C65 C64 C63 120.4(5) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 120.2(5) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C67 C66 C65 119.8(4) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
O17 C67 C66 125.2(4) . . ?
O17 C67 C62 115.1(4) . . ?
C66 C67 C62 119.7(4) . . ?
O17 C68 C69 107.7(4) . . ?
O17 C68 H68A 110.2 . . ?
C69 C68 H68A 110.2 . . ?
O17 C68 H68B 110.2 . . ?
C69 C68 H68B 110.2 . . ?
H68A C68 H68B 108.5 . . ?
O18 C69 C68 113.8(4) . . ?
O18 C69 H69A 108.8 . . ?
C68 C69 H69A 108.8 . . ?
O18 C69 H69B 108.8 . . ?
C68 C69 H69B 108.8 . . ?
H69A C69 H69B 107.7 . . ?
O18 C70 C71 108.1(3) . . ?
O18 C70 H70A 110.1 . . ?
C71 C70 H70A 110.1 . . ?
O18 C70 H70B 110.1 . . ?
C71 C70 H70B 110.1 . . ?
H70A C70 H70B 108.4 . . ?
O19 C71 C70 108.6(3) . . ?
O19 C71 H71A 110.0 . . ?
C70 C71 H71A 110.0 . . ?
O19 C71 H71B 110.0 . . ?
C70 C71 H71B 110.0 . . ?
H71A C71 H71B 108.3 . . ?
O19 C72 C73 114.7(3) . . ?
O19 C72 H72A 108.6 . . ?
C73 C72 H72A 108.6 . . ?
O19 C72 H72B 108.6 . . ?
C73 C72 H72B 108.6 . . ?
H72A C72 H72B 107.6 . . ?
O20 C73 C72 112.6(4) . . ?
O20 C73 H73A 109.1 . . ?
C72 C73 H73A 109.1 . . ?
O20 C73 H73B 109.1 . . ?
C72 C73 H73B 109.1 . . ?
H73A C73 H73B 107.8 . . ?
O20 C74 C55 119.9(3) . . ?
O20 C74 C75 119.7(3) . . ?
C55 C74 C75 120.4(3) . . ?
C76 C75 C74 118.8(3) . . ?
C76 C75 H75 120.6 . . ?
C74 C75 H75 120.6 . . ?
C53 C76 C75 120.4(3) . . ?
C53 C76 C52 113.2(3) . . ?
C75 C76 C52 126.4(3) . . ?
N1 C77 C78 121.0(3) . . ?
N1 C77 H77 119.5 . . ?
C78 C77 H77 119.5 . . ?
C77 C78 C79 119.8(4) . . ?
C77 C78 H78 120.1 . . ?
C79 C78 H78 120.1 . . ?
C80 C79 C78 117.3(4) . . ?
C80 C79 C82 120.5(3) . . ?
C78 C79 C82 122.0(3) . . ?
C81 C80 C79 120.1(3) . . ?
C81 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
N1 C81 C80 121.3(4) . . ?
N1 C81 H81 119.3 . . ?
C80 C81 H81 119.3 . . ?
C86 C82 C83 116.5(3) . . ?
C86 C82 C79 121.1(3) . . ?
C83 C82 C79 122.3(3) . . ?
C84 C83 C82 120.5(3) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
N2 C84 C83 120.6(3) . . ?
N2 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
N2 C85 C86 120.7(3) . . ?
N2 C85 H85 119.6 . . ?
C86 C85 H85 119.6 . . ?
C85 C86 C82 120.9(4) . . ?
C85 C86 H86 119.6 . . ?
C82 C86 H86 119.6 . . ?
C88 C87 N2 107.7(3) . . ?
C88 C87 H87A 110.2 . . ?
N2 C87 H87A 110.2 . . ?
C88 C87 H87B 110.2 . . ?
N2 C87 H87B 110.2 . . ?
H87A C87 H87B 108.5 . . ?
C93 C88 C89 118.7(4) . . ?
C93 C88 C87 119.9(4) . . ?
C89 C88 C87 121.2(3) . . ?
C90 C89 C88 120.3(3) . . ?
C90 C89 H89 119.8 . . ?
C88 C89 H89 119.8 . . ?
C89 C90 C91 120.6(4) . . ?
C89 C90 H90 119.7 . . ?
C91 C90 H90 119.7 . . ?
C92 C91 C90 119.4(4) . . ?
C92 C91 C94 121.1(3) . . ?
C90 C91 C94 119.4(4) . . ?
C91 C92 C93 120.0(3) . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 C88 120.7(4) . . ?
C92 C93 H93 119.6 . . ?
C88 C93 H93 119.6 . . ?
N3 C94 C91 109.5(3) . . ?
N3 C94 H94A 109.8 . . ?
C91 C94 H94A 109.8 . . ?
N3 C94 H94B 109.8 . . ?
C91 C94 H94B 109.8 . . ?
H94A C94 H94B 108.2 . . ?
N3 C95 C96 120.6(3) . . ?
N3 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C95 C96 C97 119.7(4) . . ?
C95 C96 H96 120.1 . . ?
C97 C96 H96 120.1 . . ?
C98 C97 C96 117.7(3) . . ?
C98 C97 C100 120.8(3) . . ?
C96 C97 C100 121.5(3) . . ?
C99 C98 C97 120.6(3) . . ?
C99 C98 H98 119.7 . . ?
C97 C98 H98 119.7 . . ?
N3 C99 C98 121.4(4) . . ?
N3 C99 H99 119.3 . . ?
C98 C99 H99 119.3 . . ?
C104 C100 C101 117.0(3) . . ?
C104 C100 C97 120.9(3) . . ?
C101 C100 C97 121.9(3) . . ?
C102 C101 C100 120.5(3) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
N4 C102 C101 120.2(4) . . ?
N4 C102 H102 119.9 . . ?
C101 C102 H102 119.9 . . ?
N4 C103 C104 120.8(3) . . ?
N4 C103 H103 119.6 . . ?
C104 C103 H103 119.6 . . ?
C103 C104 C100 120.1(4) . . ?
C103 C104 H104 120.0 . . ?
C100 C104 H104 120.0 . . ?
N4 C105 C106 107.8(3) . . ?
N4 C105 H10A 110.1 . . ?
C106 C105 H10A 110.1 . . ?
N4 C105 H10B 110.1 . . ?
C106 C105 H10B 110.1 . . ?
H10A C105 H10B 108.5 . . ?
C107 C106 C111 119.2(4) . . ?
C107 C106 C105 121.4(3) . . ?
C111 C106 C105 119.4(4) . . ?
C108 C107 C106 121.1(3) . . ?
C108 C107 H107 119.5 . . ?
C106 C107 H107 119.5 . . ?
C107 C108 C109 119.6(4) . . ?
C107 C108 H108 120.2 . . ?
C109 C108 H108 120.2 . . ?
C110 C109 C108 119.6(4) . . ?
C110 C109 C112 120.5(3) . . ?
C108 C109 C112 119.9(4) . . ?
C109 C110 C111 120.2(3) . . ?
C109 C110 H110 119.9 . . ?
C111 C110 H110 119.9 . . ?
C110 C111 C106 120.2(4) . . ?
C110 C111 H111 119.9 . . ?
C106 C111 H111 119.9 . . ?
N1 C112 C109 109.3(3) . . ?
N1 C112 H11A 109.8 . . ?
C109 C112 H11A 109.8 . . ?
N1 C112 H11B 109.8 . . ?
C109 C112 H11B 109.8 . . ?
H11A C112 H11B 108.3 . . ?
N5 C113 C114 180.0(7) . . ?
C113 C114 H11C 109.5 . . ?
C113 C114 H11D 109.5 . . ?
H11C C114 H11D 109.5 . . ?
C113 C114 H11E 109.5 . . ?
H11C C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
N6 C115 C116 178.8(6) . . ?
C115 C116 H11F 109.5 . . ?
C115 C116 H11G 109.5 . . ?
H11F C116 H11G 109.5 . . ?
C115 C116 H11H 109.5 . . ?
H11F C116 H11H 109.5 . . ?
H11G C116 H11H 109.5 . . ?
N7 C117 C118 178.1(6) . . ?
C117 C118 H11I 109.5 . . ?
C117 C118 H11J 109.5 . . ?
H11I C118 H11J 109.5 . . ?
C117 C118 H11K 109.5 . . ?
H11I C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
N8 C119 C120 178.8(6) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
N9 C121 C122 179.1(6) . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
N10 C123 C124 178.4(5) . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F5' 1.509(10) . ?
P1 F3 1.555(5) . ?
P1 F6 1.570(4) . ?
P1 F4' 1.577(10) . ?
P1 F6' 1.580(9) . ?
P1 F1 1.583(3) . ?
P1 F4 1.587(4) . ?
P1 F2 1.591(3) . ?
P1 F5 1.609(5) . ?
P1 F3' 1.629(11) . ?
P2 F7 1.579(3) . ?
P2 F10 1.587(3) . ?
P2 F8 1.595(3) . ?
P2 F12 1.597(2) . ?
P2 F11 1.599(2) . ?
P2 F9 1.600(3) . ?
P3 F14 1.586(3) . ?
P3 F17 1.587(3) . ?
P3 F15 1.594(3) . ?
P3 F16 1.599(3) . ?
P3 F18 1.600(2) . ?
P3 F13 1.608(3) . ?
P4 F22 1.587(3) . ?
P4 F19 1.587(3) . ?
P4 F20 1.591(3) . ?
P4 F21 1.602(3) . ?
P4 F23 1.606(3) . ?
P4 F24 1.607(3) . ?
O1 C24 1.380(4) . ?
O1 C1 1.426(4) . ?
O2 C2 1.428(4) . ?
O2 C3 1.436(4) . ?
O3 C5 1.422(4) . ?
O3 C4 1.423(4) . ?
O4 C7 1.378(4) . ?
O4 C6 1.435(4) . ?
O5 C12 1.389(4) . ?
O5 C13 1.442(4) . ?
O6 C15 1.415(4) . ?
O6 C14 1.440(4) . ?
O7 C16 1.420(4) . ?
O7 C17 1.421(4) . ?
O8 C19 1.375(4) . ?
O8 C18 1.443(4) . ?
O9 C34 1.388(4) . ?
O9 C39 1.448(4) . ?
O10 C40 1.410(5) . ?
O10 C41 1.412(5) . ?
O11 C37 1.394(4) . ?
O11 C42 1.430(4) . ?
O12 C43 1.419(5) . ?
O12 C44 1.422(5) . ?
O13 C55 1.387(4) . ?
O13 C56 1.437(5) . ?
O14 C57 1.414(4) . ?
O14 C58 1.417(4) . ?
O15 C60 1.410(4) . ?
O15 C59 1.423(5) . ?
O16 C62 1.384(5) . ?
O16 C61 1.429(4) . ?
O17 C67 1.366(5) . ?
O17 C68 1.437(5) . ?
O18 C70 1.419(4) . ?
O18 C69 1.438(4) . ?
O19 C71 1.421(5) . ?
O19 C72 1.430(4) . ?
O20 C74 1.387(4) . ?
O20 C73 1.417(5) . ?
N1 C81 1.341(4) . ?
N1 C77 1.345(5) . ?
N1 C112 1.498(5) . ?
N2 C85 1.337(5) . ?
N2 C84 1.344(4) . ?
N2 C87 1.510(4) . ?
N3 C95 1.350(5) . ?
N3 C99 1.353(4) . ?
N3 C94 1.505(5) . ?
N4 C102 1.344(4) . ?
N4 C103 1.347(5) . ?
N4 C105 1.510(4) . ?
C1 C2 1.502(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.504(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.493(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.385(5) . ?
C7 C12 1.404(5) . ?
C8 C9 1.397(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(5) . ?
C11 H11 0.9500 . ?
C13 C14 1.497(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.517(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.505(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.385(5) . ?
C19 C24 1.405(5) . ?
C20 C21 1.395(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(5) . ?
C21 C25 1.519(5) . ?
C22 C23 1.399(5) . ?
C22 C32 1.526(4) . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C25 C26 1.530(5) . ?
C25 C38 1.531(5) . ?
C25 H25 1.0000 . ?
C26 C27 1.382(5) . ?
C26 C31 1.392(5) . ?
C27 C28 1.393(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.405(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.522(4) . ?
C32 C33 1.516(5) . ?
C32 H32 1.0000 . ?
C33 C38 1.401(5) . ?
C33 C34 1.408(5) . ?
C34 C35 1.381(5) . ?
C35 C36 1.408(5) . ?
C35 C52 1.518(5) . ?
C36 C37 1.396(5) . ?
C36 C45 1.520(5) . ?
C37 C38 1.389(5) . ?
C39 C40 1.484(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.504(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C53 1.518(4) . ?
C45 C46 1.544(4) . ?
C45 H45 1.0000 . ?
C46 C47 1.384(5) . ?
C46 C51 1.395(5) . ?
C47 C48 1.406(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.365(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.404(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.392(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.530(5) . ?
C52 C76 1.527(5) . ?
C52 H52 1.0000 . ?
C53 C54 1.387(5) . ?
C53 C76 1.388(5) . ?
C54 C55 1.386(4) . ?
C54 H54 0.9500 . ?
C55 C74 1.389(5) . ?
C56 C57 1.486(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.476(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.473(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.367(6) . ?
C62 C67 1.400(5) . ?
C63 C64 1.407(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.378(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.385(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.385(6) . ?
C66 H66 0.9500 . ?
C68 C69 1.492(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.499(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.454(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.392(5) . ?
C75 C76 1.392(4) . ?
C75 H75 0.9500 . ?
C77 C78 1.370(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.402(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.395(5) . ?
C79 C82 1.490(5) . ?
C80 C81 1.364(5) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C86 1.398(5) . ?
C82 C83 1.400(5) . ?
C83 C84 1.370(5) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.365(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.507(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C93 1.393(5) . ?
C88 C89 1.395(5) . ?
C89 C90 1.380(5) . ?
C89 H89 0.9500 . ?
C90 C91 1.392(5) . ?
C90 H90 0.9500 . ?
C91 C92 1.382(5) . ?
C91 C94 1.513(5) . ?
C92 C93 1.390(5) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.384(5) . ?
C95 H95 0.9500 . ?
C96 C97 1.403(5) . ?
C96 H96 0.9500 . ?
C97 C98 1.384(5) . ?
C97 C100 1.486(5) . ?
C98 C99 1.360(5) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C104 1.402(5) . ?
C100 C101 1.404(5) . ?
C101 C102 1.379(5) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C104 1.375(5) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C106 1.517(5) . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C106 C107 1.383(5) . ?
C106 C111 1.400(5) . ?
C107 C108 1.382(5) . ?
C107 H107 0.9500 . ?
C108 C109 1.404(5) . ?
C108 H108 0.9500 . ?
C109 C110 1.386(6) . ?
C109 C112 1.523(5) . ?
C110 C111 1.388(5) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
N5 C113 1.137(6) . ?
C113 C114 1.441(7) . ?
C114 H11C 0.9800 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
N6 C115 1.133(5) . ?
C115 C116 1.454(7) . ?
C116 H11F 0.9800 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
N7 C117 1.149(6) . ?
C117 C118 1.456(7) . ?
C118 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
N8 C119 1.130(6) . ?
C119 C120 1.434(7) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
N9 C121 1.133(5) . ?
C121 C122 1.436(6) . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
N10 C123 1.145(5) . ?
C123 C124 1.458(6) . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 O1 C1 C2 173.6(3) . . . . ?
C3 O2 C2 C1 -161.6(3) . . . . ?
O1 C1 C2 O2 -72.4(4) . . . . ?
C2 O2 C3 C4 177.8(3) . . . . ?
C5 O3 C4 C3 -169.8(3) . . . . ?
O2 C3 C4 O3 -60.8(4) . . . . ?
C4 O3 C5 C6 -170.5(3) . . . . ?
C7 O4 C6 C5 177.3(3) . . . . ?
O3 C5 C6 O4 64.7(4) . . . . ?
C6 O4 C7 C8 20.5(5) . . . . ?
C6 O4 C7 C12 -162.7(3) . . . . ?
O4 C7 C8 C9 174.1(3) . . . . ?
C12 C7 C8 C9 -2.6(5) . . . . ?
C7 C8 C9 C10 1.4(5) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C9 C10 C11 C12 -1.2(6) . . . . ?
C10 C11 C12 O5 -175.6(3) . . . . ?
C10 C11 C12 C7 0.0(5) . . . . ?
C13 O5 C12 C11 -132.3(4) . . . . ?
C13 O5 C12 C7 52.3(5) . . . . ?
O4 C7 C12 C11 -175.0(3) . . . . ?
C8 C7 C12 C11 2.0(5) . . . . ?
O4 C7 C12 O5 0.4(5) . . . . ?
C8 C7 C12 O5 177.4(3) . . . . ?
C12 O5 C13 C14 -117.5(4) . . . . ?
C15 O6 C14 C13 -179.4(3) . . . . ?
O5 C13 C14 O6 -76.9(4) . . . . ?
C14 O6 C15 C16 179.2(3) . . . . ?
C17 O7 C16 C15 153.0(3) . . . . ?
O6 C15 C16 O7 70.6(4) . . . . ?
C16 O7 C17 C18 -174.3(3) . . . . ?
C19 O8 C18 C17 -140.7(3) . . . . ?
O7 C17 C18 O8 64.5(4) . . . . ?
C18 O8 C19 C20 -23.1(5) . . . . ?
C18 O8 C19 C24 158.2(3) . . . . ?
O8 C19 C20 C21 179.3(3) . . . . ?
C24 C19 C20 C21 -2.0(6) . . . . ?
C19 C20 C21 C22 1.8(5) . . . . ?
C19 C20 C21 C25 -175.9(3) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C25 C21 C22 C23 178.2(3) . . . . ?
C20 C21 C22 C32 -177.9(3) . . . . ?
C25 C21 C22 C32 0.1(4) . . . . ?
C21 C22 C23 C24 -2.2(5) . . . . ?
C32 C22 C23 C24 175.7(3) . . . . ?
C1 O1 C24 C23 -6.6(5) . . . . ?
C1 O1 C24 C19 175.8(3) . . . . ?
C22 C23 C24 O1 -175.6(3) . . . . ?
C22 C23 C24 C19 2.0(5) . . . . ?
O8 C19 C24 O1 -3.3(5) . . . . ?
C20 C19 C24 O1 177.9(3) . . . . ?
O8 C19 C24 C23 178.9(3) . . . . ?
C20 C19 C24 C23 0.1(6) . . . . ?
C22 C21 C25 C26 54.3(4) . . . . ?
C20 C21 C25 C26 -127.8(4) . . . . ?
C22 C21 C25 C38 -55.9(4) . . . . ?
C20 C21 C25 C38 121.9(4) . . . . ?
C21 C25 C26 C27 129.1(4) . . . . ?
C38 C25 C26 C27 -119.7(4) . . . . ?
C21 C25 C26 C31 -54.6(4) . . . . ?
C38 C25 C26 C31 56.6(4) . . . . ?
C31 C26 C27 C28 0.2(6) . . . . ?
C25 C26 C27 C28 176.3(4) . . . . ?
C26 C27 C28 C29 -1.5(6) . . . . ?
C27 C28 C29 C30 1.4(6) . . . . ?
C28 C29 C30 C31 0.0(6) . . . . ?
C29 C30 C31 C26 -1.2(6) . . . . ?
C29 C30 C31 C32 -176.2(4) . . . . ?
C27 C26 C31 C30 1.1(6) . . . . ?
C25 C26 C31 C30 -175.5(3) . . . . ?
C27 C26 C31 C32 176.7(3) . . . . ?
C25 C26 C31 C32 0.1(4) . . . . ?
C30 C31 C32 C33 117.8(4) . . . . ?
C26 C31 C32 C33 -57.5(4) . . . . ?
C30 C31 C32 C22 -130.4(4) . . . . ?
C26 C31 C32 C22 54.3(4) . . . . ?
C21 C22 C32 C33 54.6(4) . . . . ?
C23 C22 C32 C33 -123.5(4) . . . . ?
C21 C22 C32 C31 -54.8(4) . . . . ?
C23 C22 C32 C31 127.2(4) . . . . ?
C31 C32 C33 C38 59.4(3) . . . . ?
C22 C32 C33 C38 -52.6(3) . . . . ?
C31 C32 C33 C34 -117.1(3) . . . . ?
C22 C32 C33 C34 131.0(3) . . . . ?
C39 O9 C34 C35 -82.5(4) . . . . ?
C39 O9 C34 C33 98.9(3) . . . . ?
C38 C33 C34 C35 -0.9(4) . . . . ?
C32 C33 C34 C35 175.4(3) . . . . ?
C38 C33 C34 O9 177.8(3) . . . . ?
C32 C33 C34 O9 -5.9(4) . . . . ?
O9 C34 C35 C36 -176.2(3) . . . . ?
C33 C34 C35 C36 2.4(4) . . . . ?
O9 C34 C35 C52 8.5(5) . . . . ?
C33 C34 C35 C52 -172.8(3) . . . . ?
C34 C35 C36 C37 -0.1(4) . . . . ?
C52 C35 C36 C37 175.8(3) . . . . ?
C34 C35 C36 C45 -176.3(3) . . . . ?
C52 C35 C36 C45 -0.4(4) . . . . ?
C42 O11 C37 C38 -96.8(4) . . . . ?
C42 O11 C37 C36 87.2(4) . . . . ?
C35 C36 C37 C38 -3.7(4) . . . . ?
C45 C36 C37 C38 171.9(3) . . . . ?
C35 C36 C37 O11 172.3(3) . . . . ?
C45 C36 C37 O11 -12.1(5) . . . . ?
O11 C37 C38 C33 -170.8(3) . . . . ?
C36 C37 C38 C33 5.2(4) . . . . ?
O11 C37 C38 C25 13.2(5) . . . . ?
C36 C37 C38 C25 -170.8(3) . . . . ?
C34 C33 C38 C37 -2.9(4) . . . . ?
C32 C33 C38 C37 -179.6(3) . . . . ?
C34 C33 C38 C25 173.6(3) . . . . ?
C32 C33 C38 C25 -3.1(4) . . . . ?
C21 C25 C38 C37 -126.3(3) . . . . ?
C26 C25 C38 C37 121.8(4) . . . . ?
C21 C25 C38 C33 57.5(3) . . . . ?
C26 C25 C38 C33 -54.5(3) . . . . ?
C34 O9 C39 C40 -166.5(3) . . . . ?
C41 O10 C40 C39 -178.2(3) . . . . ?
O9 C39 C40 O10 83.0(4) . . . . ?
C37 O11 C42 C43 174.2(3) . . . . ?
C44 O12 C43 C42 89.2(4) . . . . ?
O11 C42 C43 O12 -71.5(4) . . . . ?
C37 C36 C45 C53 130.5(3) . . . . ?
C35 C36 C45 C53 -53.6(3) . . . . ?
C37 C36 C45 C46 -118.6(3) . . . . ?
C35 C36 C45 C46 57.3(3) . . . . ?
C53 C45 C46 C47 -126.0(4) . . . . ?
C36 C45 C46 C47 121.4(4) . . . . ?
C53 C45 C46 C51 55.3(4) . . . . ?
C36 C45 C46 C51 -57.3(4) . . . . ?
C51 C46 C47 C48 1.6(6) . . . . ?
C45 C46 C47 C48 -177.0(4) . . . . ?
C46 C47 C48 C49 -0.7(6) . . . . ?
C47 C48 C49 C50 0.0(6) . . . . ?
C48 C49 C50 C51 -0.2(6) . . . . ?
C49 C50 C51 C46 1.1(6) . . . . ?
C49 C50 C51 C52 177.3(4) . . . . ?
C47 C46 C51 C50 -1.9(6) . . . . ?
C45 C46 C51 C50 176.9(3) . . . . ?
C47 C46 C51 C52 -178.6(3) . . . . ?
C45 C46 C51 C52 0.2(4) . . . . ?
C34 C35 C52 C76 -129.5(3) . . . . ?
C36 C35 C52 C76 54.9(3) . . . . ?
C34 C35 C52 C51 118.1(3) . . . . ?
C36 C35 C52 C51 -57.4(3) . . . . ?
C50 C51 C52 C35 -119.0(4) . . . . ?
C46 C51 C52 C35 57.4(4) . . . . ?
C50 C51 C52 C76 128.5(4) . . . . ?
C46 C51 C52 C76 -55.1(4) . . . . ?
C36 C45 C53 C54 -128.6(4) . . . . ?
C46 C45 C53 C54 122.0(4) . . . . ?
C36 C45 C53 C76 52.6(4) . . . . ?
C46 C45 C53 C76 -56.8(4) . . . . ?
C76 C53 C54 C55 -0.6(5) . . . . ?
C45 C53 C54 C55 -179.3(3) . . . . ?
C53 C54 C55 O13 179.4(3) . . . . ?
C53 C54 C55 C74 -0.8(5) . . . . ?
C56 O13 C55 C54 -24.8(5) . . . . ?
C56 O13 C55 C74 155.4(3) . . . . ?
C55 O13 C56 C57 -164.4(3) . . . . ?
C58 O14 C57 C56 179.6(3) . . . . ?
O13 C56 C57 O14 -67.8(4) . . . . ?
C57 O14 C58 C59 168.2(3) . . . . ?
C60 O15 C59 C58 151.7(4) . . . . ?
O14 C58 C59 O15 70.3(5) . . . . ?
C59 O15 C60 C61 175.4(4) . . . . ?
C62 O16 C61 C60 -179.1(3) . . . . ?
O15 C60 C61 O16 68.3(5) . . . . ?
C61 O16 C62 C63 5.5(5) . . . . ?
C61 O16 C62 C67 -173.8(3) . . . . ?
O16 C62 C63 C64 178.1(4) . . . . ?
C67 C62 C63 C64 -2.6(6) . . . . ?
C62 C63 C64 C65 2.6(6) . . . . ?
C63 C64 C65 C66 -1.2(6) . . . . ?
C64 C65 C66 C67 -0.1(6) . . . . ?
C68 O17 C67 C66 3.6(5) . . . . ?
C68 O17 C67 C62 -174.7(3) . . . . ?
C65 C66 C67 O17 -178.2(3) . . . . ?
C65 C66 C67 C62 0.1(6) . . . . ?
C63 C62 C67 O17 179.8(3) . . . . ?
O16 C62 C67 O17 -0.9(5) . . . . ?
C63 C62 C67 C66 1.3(6) . . . . ?
O16 C62 C67 C66 -179.4(3) . . . . ?
C67 O17 C68 C69 171.2(3) . . . . ?
C70 O18 C69 C68 75.7(5) . . . . ?
O17 C68 C69 O18 -77.3(4) . . . . ?
C69 O18 C70 C71 174.4(4) . . . . ?
C72 O19 C71 C70 -161.9(3) . . . . ?
O18 C70 C71 O19 70.6(4) . . . . ?
C71 O19 C72 C73 -77.5(5) . . . . ?
C74 O20 C73 C72 -166.3(4) . . . . ?
O19 C72 C73 O20 -57.7(6) . . . . ?
C73 O20 C74 C55 -87.4(4) . . . . ?
C73 O20 C74 C75 93.0(4) . . . . ?
C54 C55 C74 O20 -177.8(3) . . . . ?
O13 C55 C74 O20 2.0(5) . . . . ?
C54 C55 C74 C75 1.7(5) . . . . ?
O13 C55 C74 C75 -178.5(3) . . . . ?
O20 C74 C75 C76 178.3(3) . . . . ?
C55 C74 C75 C76 -1.2(5) . . . . ?
C54 C53 C76 C75 1.1(5) . . . . ?
C45 C53 C76 C75 180.0(3) . . . . ?
C54 C53 C76 C52 -176.6(3) . . . . ?
C45 C53 C76 C52 2.3(4) . . . . ?
C74 C75 C76 C53 -0.2(5) . . . . ?
C74 C75 C76 C52 177.2(3) . . . . ?
C35 C52 C76 C53 -56.4(4) . . . . ?
C51 C52 C76 C53 54.1(4) . . . . ?
C35 C52 C76 C75 126.1(4) . . . . ?
C51 C52 C76 C75 -123.4(4) . . . . ?
C81 N1 C77 C78 -3.8(6) . . . . ?
C112 N1 C77 C78 172.1(3) . . . . ?
N1 C77 C78 C79 0.0(6) . . . . ?
C77 C78 C79 C80 3.6(5) . . . . ?
C77 C78 C79 C82 -171.1(3) . . . . ?
C78 C79 C80 C81 -3.5(6) . . . . ?
C82 C79 C80 C81 171.4(3) . . . . ?
C77 N1 C81 C80 4.0(6) . . . . ?
C112 N1 C81 C80 -172.0(3) . . . . ?
C79 C80 C81 N1 -0.3(6) . . . . ?
C80 C79 C82 C86 6.6(5) . . . . ?
C78 C79 C82 C86 -178.8(3) . . . . ?
C80 C79 C82 C83 -169.8(4) . . . . ?
C78 C79 C82 C83 4.8(6) . . . . ?
C86 C82 C83 C84 -3.7(6) . . . . ?
C79 C82 C83 C84 172.9(3) . . . . ?
C85 N2 C84 C83 2.6(6) . . . . ?
C87 N2 C84 C83 -171.9(3) . . . . ?
C82 C83 C84 N2 0.6(6) . . . . ?
C84 N2 C85 C86 -2.4(6) . . . . ?
C87 N2 C85 C86 172.1(3) . . . . ?
N2 C85 C86 C82 -0.9(6) . . . . ?
C83 C82 C86 C85 3.8(6) . . . . ?
C79 C82 C86 C85 -172.8(3) . . . . ?
C85 N2 C87 C88 -78.3(4) . . . . ?
C84 N2 C87 C88 96.3(4) . . . . ?
N2 C87 C88 C93 -86.7(4) . . . . ?
N2 C87 C88 C89 88.0(4) . . . . ?
C93 C88 C89 C90 3.1(6) . . . . ?
C87 C88 C89 C90 -171.6(3) . . . . ?
C88 C89 C90 C91 -0.4(6) . . . . ?
C89 C90 C91 C92 -3.5(6) . . . . ?
C89 C90 C91 C94 173.8(3) . . . . ?
C90 C91 C92 C93 4.6(6) . . . . ?
C94 C91 C92 C93 -172.7(3) . . . . ?
C91 C92 C93 C88 -1.8(6) . . . . ?
C89 C88 C93 C92 -2.0(6) . . . . ?
C87 C88 C93 C92 172.8(4) . . . . ?
C95 N3 C94 C91 100.5(4) . . . . ?
C99 N3 C94 C91 -75.8(4) . . . . ?
C92 C91 C94 N3 84.3(4) . . . . ?
C90 C91 C94 N3 -93.0(4) . . . . ?
C99 N3 C95 C96 1.4(5) . . . . ?
C94 N3 C95 C96 -174.9(3) . . . . ?
N3 C95 C96 C97 -0.3(5) . . . . ?
C95 C96 C97 C98 -0.7(5) . . . . ?
C95 C96 C97 C100 176.8(3) . . . . ?
C96 C97 C98 C99 0.7(5) . . . . ?
C100 C97 C98 C99 -176.8(3) . . . . ?
C95 N3 C99 C98 -1.5(5) . . . . ?
C94 N3 C99 C98 174.9(3) . . . . ?
C97 C98 C99 N3 0.4(6) . . . . ?
C98 C97 C100 C104 -3.7(5) . . . . ?
C96 C97 C100 C104 178.8(3) . . . . ?
C98 C97 C100 C101 172.1(4) . . . . ?
C96 C97 C100 C101 -5.4(5) . . . . ?
C104 C100 C101 C102 6.6(6) . . . . ?
C97 C100 C101 C102 -169.3(3) . . . . ?
C103 N4 C102 C101 -5.6(6) . . . . ?
C105 N4 C102 C101 166.9(3) . . . . ?
C100 C101 C102 N4 -0.5(6) . . . . ?
C102 N4 C103 C104 5.3(6) . . . . ?
C105 N4 C103 C104 -167.2(4) . . . . ?
N4 C103 C104 C100 1.1(6) . . . . ?
C101 C100 C104 C103 -6.9(6) . . . . ?
C97 C100 C104 C103 169.1(4) . . . . ?
C102 N4 C105 C106 -90.1(4) . . . . ?
C103 N4 C105 C106 82.6(4) . . . . ?
N4 C105 C106 C107 -81.6(4) . . . . ?
N4 C105 C106 C111 95.2(4) . . . . ?
C111 C106 C107 C108 -2.0(6) . . . . ?
C105 C106 C107 C108 174.7(3) . . . . ?
C106 C107 C108 C109 0.1(6) . . . . ?
C107 C108 C109 C110 2.2(5) . . . . ?
C107 C108 C109 C112 -177.3(3) . . . . ?
C108 C109 C110 C111 -2.5(6) . . . . ?
C112 C109 C110 C111 177.0(3) . . . . ?
C109 C110 C111 C106 0.5(6) . . . . ?
C107 C106 C111 C110 1.7(6) . . . . ?
C105 C106 C111 C110 -175.1(3) . . . . ?
C81 N1 C112 C109 78.2(4) . . . . ?
C77 N1 C112 C109 -97.8(4) . . . . ?
C110 C109 C112 N1 -98.3(4) . . . . ?
C108 C109 C112 N1 81.2(4) . . . . ?
