#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:59:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178415 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/36/4023656.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_4023656
loop_
_publ_author_name
'Jian-Min Zhao'
'Qian-Shou Zong'
'Tao Han'
'Jun-Feng Xiang'
'Chuan-Feng Chen'
_publ_section_title
;
 Guest-Dependent Complexation of Triptycene-Based Macrotricyclic
 Host with Paraquat Derivatives and Secondary Ammonium Salts:
 A Chemically Controlled Complexation Process
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6800
_journal_page_last               6806
_journal_paper_doi               10.1021/jo801170t
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C93 H109 Cl2 F12 N7 O18 P2'
_chemical_formula_weight         1973.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.371(3)
_cell_length_b                   21.883(4)
_cell_length_c                   29.093(6)
_cell_measurement_reflns_used    17051
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      0.71
_cell_volume                     9683(3)
_computing_cell_refinement       'Rapid Auto(Rigaku 2001)'
_computing_data_collection       'Rapid Auto(Rigaku 2001)'
_computing_data_reduction        'Rapid Auto(Rigaku 2001)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku raxis Rapid IP Area Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33164
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  1.0728
_exptl_absorpt_correction_T_min  0.9168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1368
_refine_ls_number_reflns         17051
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.1162
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1882P)²+20.7067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3078
_refine_ls_wR_factor_ref         0.3369
_reflns_number_gt                12627
_reflns_number_total             17051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801170t_si_004.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4023656
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6197(2) 0.30057(17) -0.20495(13) 0.0327(8) Uani 1 1 d . . .
O2 O 0.4358(2) 0.32850(18) -0.20453(12) 0.0338(9) Uani 1 1 d . . .
O3 O 0.4434(3) 0.38866(18) -0.11823(12) 0.0375(9) Uani 1 1 d . . .
O4 O 0.5141(3) 0.3974(2) -0.02289(12) 0.0426(10) Uani 1 1 d . . .
O5 O 0.6554(3) 0.4554(2) 0.00594(13) 0.0495(12) Uani 1 1 d . . .
O6 O 0.7111(3) 0.5516(2) -0.04897(14) 0.0532(12) Uani 1 1 d . . .
O7 O 0.7301(3) 0.5176(2) -0.14001(16) 0.0586(13) Uani 1 1 d . . .
O8 O 0.7326(2) 0.38040(17) -0.17002(15) 0.0392(9) Uani 1 1 d . . .
O9 O 0.8371(3) 0.04119(18) 0.00259(13) 0.0420(10) Uani 1 1 d . . .
O10 O 0.8113(2) -0.03639(16) 0.07606(12) 0.0341(9) Uani 1 1 d . . .
O11 O 0.7184(3) 0.00534(17) 0.14699(16) 0.0482(11) Uani 1 1 d . . .
O12 O 0.6929(3) 0.11606(19) 0.18710(17) 0.0507(11) Uani 1 1 d . . .
O13 O 0.8283(2) 0.18322(17) 0.21503(13) 0.0367(9) Uani 1 1 d . . .
O14 O 1.0128(2) 0.15172(17) 0.22138(12) 0.0323(8) Uani 1 1 d . . .
O15 O 1.0203(2) 0.11114(17) 0.13057(11) 0.0307(8) Uani 1 1 d . . .
O16 O 0.9696(2) 0.1122(2) 0.03616(12) 0.0443(11) Uani 1 1 d . . .
C1 C 0.8351(3) 0.1309(2) -0.15473(16) 0.0266(11) Uani 1 1 d . . .
C2 C 0.8030(3) 0.1976(2) -0.15980(16) 0.0259(11) Uani 1 1 d . . .
C3 C 0.7203(3) 0.2153(2) -0.18142(16) 0.0271(11) Uani 1 1 d . . .
H3 H 0.6793 0.1861 -0.1936 0.033 Uiso 1 1 calc R . .
C4 C 0.6992(3) 0.2774(2) -0.18468(17) 0.0278(11) Uani 1 1 d . . .
C5 C 0.7606(3) 0.3213(2) -0.16672(18) 0.0303(11) Uani 1 1 d . . .
C6 C 0.8442(3) 0.3027(2) -0.14465(17) 0.0271(11) Uani 1 1 d . . .
H6 H 0.8855 0.3316 -0.1322 0.033 Uiso 1 1 calc R . .
C7 C 0.8640(3) 0.2411(2) -0.14172(16) 0.0246(10) Uani 1 1 d . . .
C8 C 0.9541(3) 0.2138(2) -0.12104(16) 0.0256(11) Uani 1 1 d . . .
C9 C 0.9310(3) 0.1677(2) -0.08502(16) 0.0246(10) Uani 1 1 d . . .
C10 C 0.9662(3) 0.1668(2) -0.03796(16) 0.0277(11) Uani 1 1 d . . .
H10 H 1.0079 0.1956 -0.0258 0.033 Uiso 1 1 calc R . .
C11 C 0.9373(3) 0.1217(3) -0.00950(17) 0.0337(13) Uani 1 1 d . . .
C12 C 0.8723(3) 0.0807(2) -0.02733(18) 0.0303(12) Uani 1 1 d . . .
C13 C 0.8384(4) 0.0815(2) -0.07365(18) 0.0315(12) Uani 1 1 d . . .
H13 H 0.7954 0.0535 -0.0854 0.038 Uiso 1 1 calc R . .
C14 C 0.8684(3) 0.1244(2) -0.10288(17) 0.0269(11) Uani 1 1 d . . .
C15 C 0.9191(3) 0.1317(2) -0.17835(17) 0.0276(11) Uani 1 1 d . . .
C16 C 0.9327(4) 0.0945(3) -0.21491(18) 0.0352(12) Uani 1 1 d . . .
H16 H 0.8916 0.0650 -0.2262 0.042 Uiso 1 1 calc R . .
C17 C 1.0103(4) 0.1022(3) -0.23483(19) 0.0423(15) Uani 1 1 d . . .
H17 H 1.0204 0.0774 -0.2595 0.051 Uiso 1 1 calc R . .
C18 C 1.0709(4) 0.1458(3) -0.2182(2) 0.0456(16) Uani 1 1 d . . .
H18 H 1.1217 0.1507 -0.2318 0.055 Uiso 1 1 calc R . .
C19 C 1.0565(3) 0.1829(3) -0.18072(18) 0.0346(13) Uani 1 1 d . . .
H19 H 1.0977 0.2123 -0.1692 0.042 Uiso 1 1 calc R . .
C20 C 0.9805(3) 0.1754(2) -0.16095(16) 0.0276(11) Uani 1 1 d . . .
C21 C 0.7675(4) 0.0837(3) -0.17336(18) 0.0346(12) Uani 1 1 d . . .
H21A H 0.7933 0.0437 -0.1700 0.052 Uiso 1 1 calc R . .
H21B H 0.7476 0.0916 -0.2056 0.052 Uiso 1 1 calc R . .
H21C H 0.7185 0.0858 -0.1564 0.052 Uiso 1 1 calc R . .
C22 C 1.0211(3) 0.2613(3) -0.10152(19) 0.0332(12) Uani 1 1 d . . .
H22A H 0.9990 0.2837 -0.0773 0.050 Uiso 1 1 calc R . .
H22B H 1.0316 0.2889 -0.1258 0.050 Uiso 1 1 calc R . .
H22C H 1.0751 0.2414 -0.0891 0.050 Uiso 1 1 calc R . .
C23 C 0.5518(3) 0.2588(3) -0.22084(19) 0.0326(12) Uani 1 1 d . . .
H23A H 0.5392 0.2331 -0.1954 0.039 Uiso 1 1 calc R . .
H23B H 0.5694 0.2328 -0.2449 0.039 Uiso 1 1 calc R . .
C24 C 0.4717(3) 0.2954(3) -0.23990(18) 0.0341(12) Uani 1 1 d . . .
H24A H 0.4873 0.3241 -0.2628 0.041 Uiso 1 1 calc R . .
H24B H 0.4272 0.2681 -0.2554 0.041 Uiso 1 1 calc R . .
C25 C 0.4693(4) 0.3892(2) -0.19662(18) 0.0334(12) Uani 1 1 d . . .
H25A H 0.4605 0.4123 -0.2253 0.040 Uiso 1 1 calc R . .
H25B H 0.5318 0.3880 -0.1852 0.040 Uiso 1 1 calc R . .
C26 C 0.4208(4) 0.4185(3) -0.16145(18) 0.0346(12) Uani 1 1 d . . .
H26A H 0.4362 0.4614 -0.1584 0.042 Uiso 1 1 calc R . .
H26B H 0.3580 0.4154 -0.1714 0.042 Uiso 1 1 calc R . .
C27 C 0.3976(4) 0.4142(3) -0.08339(19) 0.0459(15) Uani 1 1 d . . .
H27A H 0.3347 0.4097 -0.0927 0.055 Uiso 1 1 calc R . .
H27B H 0.4108 0.4574 -0.0800 0.055 Uiso 1 1 calc R . .
C28 C 0.4245(4) 0.3824(3) -0.03829(19) 0.0436(15) Uani 1 1 d . . .
H28A H 0.3881 0.3957 -0.0156 0.052 Uiso 1 1 calc R . .
H28B H 0.4179 0.3386 -0.0423 0.052 Uiso 1 1 calc R . .
C29 C 0.5144(3) 0.3059(2) 0.13654(17) 0.0298(11) Uani 1 1 d . . .
C30 C 0.5468(3) 0.3468(2) 0.09929(16) 0.0276(11) Uani 1 1 d . . .
C31 C 0.5099(4) 0.3502(2) 0.05320(17) 0.0307(12) Uani 1 1 d . . .
H31 H 0.4607 0.3268 0.0424 0.037 Uiso 1 1 calc R . .
C32 C 0.5464(4) 0.3884(3) 0.02304(17) 0.0343(12) Uani 1 1 d . . .
C33 C 0.6230(4) 0.4212(3) 0.03852(17) 0.0350(13) Uani 1 1 d . . .
C34 C 0.6599(4) 0.4182(2) 0.08530(17) 0.0315(12) Uani 1 1 d . . .
H34 H 0.7099 0.4408 0.0962 0.038 Uiso 1 1 calc R . .
C35 C 0.6212(4) 0.3812(2) 0.11509(17) 0.0286(11) Uani 1 1 d . . .
C36 C 0.6540(3) 0.3740(2) 0.16751(16) 0.0265(11) Uani 1 1 d . . .
C37 C 0.6693(3) 0.3049(2) 0.17378(16) 0.0253(11) Uani 1 1 d . . .
C38 C 0.7466(3) 0.2777(2) 0.19403(17) 0.0285(11) Uani 1 1 d . . .
H38 H 0.7949 0.3018 0.2053 0.034 Uiso 1 1 calc R . .
C39 C 0.7524(3) 0.2141(2) 0.19751(17) 0.0291(11) Uani 1 1 d . . .
C40 C 0.6805(3) 0.1782(2) 0.18155(18) 0.0297(11) Uani 1 1 d . . .
C41 C 0.6010(4) 0.2058(2) 0.16164(18) 0.0308(12) Uani 1 1 d . . .
H41 H 0.5521 0.1819 0.1513 0.037 Uiso 1 1 calc R . .
C42 C 0.5964(3) 0.2696(2) 0.15763(17) 0.0286(11) Uani 1 1 d . . .
C43 C 0.4998(3) 0.3514(2) 0.17566(16) 0.0277(11) Uani 1 1 d . . .
C44 C 0.4236(4) 0.3564(3) 0.19570(19) 0.0354(13) Uani 1 1 d . . .
H44 H 0.3747 0.3326 0.1850 0.043 Uiso 1 1 calc R . .
C45 C 0.4211(4) 0.3975(3) 0.2319(2) 0.0424(15) Uani 1 1 d . . .
H45 H 0.3705 0.4010 0.2458 0.051 Uiso 1 1 calc R . .
C46 C 0.4940(4) 0.4334(3) 0.24747(19) 0.0425(15) Uani 1 1 d . . .
H46 H 0.4918 0.4609 0.2716 0.051 Uiso 1 1 calc R . .
C47 C 0.5696(4) 0.4285(2) 0.22728(18) 0.0336(12) Uani 1 1 d . . .
H47 H 0.6179 0.4530 0.2376 0.040 Uiso 1 1 calc R . .
C48 C 0.5736(4) 0.3871(2) 0.19149(16) 0.0274(11) Uani 1 1 d . . .
C49 C 0.4348(3) 0.2674(3) 0.11889(19) 0.0350(12) Uani 1 1 d . . .
H49A H 0.4488 0.2403 0.0950 0.052 Uiso 1 1 calc R . .
H49B H 0.3870 0.2935 0.1064 0.052 Uiso 1 1 calc R . .
H49C H 0.4180 0.2438 0.1440 0.052 Uiso 1 1 calc R . .
C50 C 0.7341(4) 0.4126(2) 0.18466(17) 0.0327(12) Uani 1 1 d . . .
H50A H 0.7209 0.4549 0.1781 0.049 Uiso 1 1 calc R . .
H50B H 0.7823 0.4003 0.1692 0.049 Uiso 1 1 calc R . .
H50C H 0.7498 0.4071 0.2176 0.049 Uiso 1 1 calc R . .
C51 C 0.7392(4) 0.4824(3) 0.0176(2) 0.0520(17) Uani 1 1 d . . .
H51A H 0.7812 0.4526 0.0321 0.062 Uiso 1 1 calc R . .
H51B H 0.7365 0.5161 0.0389 0.062 Uiso 1 1 calc R . .
C52 C 0.7659(4) 0.5049(4) -0.0277(2) 0.060(2) Uani 1 1 d . . .
H52A H 0.8258 0.5200 -0.0217 0.072 Uiso 1 1 calc R . .
H52B H 0.7649 0.4708 -0.0490 0.072 Uiso 1 1 calc R . .
C53 C 0.6389(4) 0.5332(3) -0.08187(19) 0.0378(13) Uani 1 1 d . . .
H53A H 0.6078 0.5697 -0.0941 0.045 Uiso 1 1 calc R . .
H53B H 0.5990 0.5099 -0.0657 0.045 Uiso 1 1 calc R . .
C54 C 0.6595(5) 0.4960(4) -0.1220(3) 0.068(2) Uani 1 1 d . . .
H54A H 0.6708 0.4541 -0.1119 0.081 Uiso 1 1 calc R . .
H54B H 0.6087 0.4958 -0.1461 0.081 Uiso 1 1 calc R . .
C55 C 0.7491(5) 0.4873(3) -0.1798(2) 0.0473(16) Uani 1 1 d . . .
H55A H 0.7846 0.5143 -0.1959 0.057 Uiso 1 1 calc R . .
H55B H 0.6943 0.4804 -0.2002 0.057 Uiso 1 1 calc R . .
C56 C 0.7967(4) 0.4268(3) -0.1721(3) 0.0491(16) Uani 1 1 d . . .
H56A H 0.8297 0.4187 -0.1975 0.059 Uiso 1 1 calc R . .
H56B H 0.8374 0.4278 -0.1434 0.059 Uiso 1 1 calc R . .
C57 C 0.8723(4) -0.0172(3) 0.0070(2) 0.0412(14) Uani 1 1 d . . .
H57A H 0.9263 -0.0185 -0.0065 0.049 Uiso 1 1 calc R . .
H57B H 0.8312 -0.0459 -0.0097 0.049 Uiso 1 1 calc R . .
C58 C 0.8906(5) -0.0353(4) 0.0563(3) 0.062(2) Uani 1 1 d . . .
H58A H 0.9175 -0.0755 0.0589 0.075 Uiso 1 1 calc R . .
H58B H 0.9314 -0.0066 0.0732 0.075 Uiso 1 1 calc R . .
C59 C 0.8251(4) -0.0601(3) 0.1217(2) 0.0483(16) Uani 1 1 d . . .
H59A H 0.8709 -0.0369 0.1405 0.058 Uiso 1 1 calc R . .
H59B H 0.8441 -0.1023 0.1211 0.058 Uiso 1 1 calc R . .
C60 C 0.7417(4) -0.0563(3) 0.1425(2) 0.0403(14) Uani 1 1 d . . .
H60A H 0.6950 -0.0775 0.1228 0.048 Uiso 1 1 calc R . .
H60B H 0.7498 -0.0758 0.1727 0.048 Uiso 1 1 calc R . .
C61 C 0.6550(4) 0.0129(2) 0.1772(2) 0.0394(14) Uani 1 1 d . . .
H61A H 0.6812 0.0044 0.2089 0.047 Uiso 1 1 calc R . .
H61B H 0.6068 -0.0154 0.1688 0.047 Uiso 1 1 calc R . .
C62 C 0.6214(4) 0.0774(3) 0.1736(2) 0.0489(16) Uani 1 1 d . . .
H62A H 0.5953 0.0863 0.1419 0.059 Uiso 1 1 calc R . .
H62B H 0.5770 0.0831 0.1938 0.059 Uiso 1 1 calc R . .
C63 C 1.0483(4) 0.1428(3) 0.05615(17) 0.0314(12) Uani 1 1 d . . .
H63A H 1.0358 0.1847 0.0639 0.038 Uiso 1 1 calc R . .
H63B H 1.0911 0.1430 0.0347 0.038 Uiso 1 1 calc R . .
C64 C 1.0821(3) 0.1078(3) 0.09873(17) 0.0360(13) Uani 1 1 d . . .
H64A H 1.0912 0.0654 0.0907 0.043 Uiso 1 1 calc R . .
H64B H 1.1380 0.1246 0.1129 0.043 Uiso 1 1 calc R . .
C65 C 1.0428(4) 0.0734(2) 0.17028(17) 0.0320(12) Uani 1 1 d . . .
H65A H 1.1046 0.0782 0.1824 0.038 Uiso 1 1 calc R . .
H65B H 1.0322 0.0309 0.1619 0.038 Uiso 1 1 calc R . .
C66 C 0.9879(4) 0.0915(2) 0.20626(18) 0.0329(12) Uani 1 1 d . . .
H66A H 0.9261 0.0905 0.1933 0.039 Uiso 1 1 calc R . .
H66B H 0.9974 0.0633 0.2323 0.039 Uiso 1 1 calc R . .
C67 C 0.9701(4) 0.1739(3) 0.25847(19) 0.0399(14) Uani 1 1 d . . .
H67A H 1.0128 0.1945 0.2810 0.048 Uiso 1 1 calc R . .
H67B H 0.9467 0.1396 0.2739 0.048 Uiso 1 1 calc R . .
C68 C 0.8964(4) 0.2175(3) 0.24147(18) 0.0350(12) Uani 1 1 d . . .
H68A H 0.8748 0.2368 0.2676 0.042 Uiso 1 1 calc R . .
H68B H 0.9172 0.2491 0.2224 0.042 Uiso 1 1 calc R . .
C69 C 0.6449(4) 0.1829(3) 0.04922(19) 0.0386(13) Uani 1 1 d . . .
H69A H 0.5890 0.1942 0.0351 0.046 Uiso 1 1 calc R . .
C70 C 0.7060(4) 0.2267(3) 0.0625(2) 0.0420(14) Uani 1 1 d . A .
H70A H 0.6913 0.2677 0.0579 0.050 Uiso 1 1 calc R . .
C71 C 0.7907(3) 0.2107(2) 0.08290(15) 0.0312(12) Uani 1 1 d D . .
C72 C 0.8094(3) 0.1487(2) 0.08884(16) 0.0265(11) Uani 1 1 d . A .
H72A H 0.8654 0.1363 0.1018 0.032 Uiso 1 1 calc R . .
C73 C 0.7455(3) 0.1060(2) 0.07572(17) 0.0291(11) Uani 1 1 d . . .
H73A H 0.7583 0.0647 0.0802 0.035 Uiso 1 1 calc R A .
C79 C 0.5986(4) 0.0740(3) 0.0406(2) 0.0421(14) Uani 1 1 d . . .
H79A H 0.5400 0.0916 0.0350 0.051 Uiso 1 1 calc R A .
H79B H 0.5995 0.0438 0.0650 0.051 Uiso 1 1 calc R . .
C80 C 0.6185(4) 0.0432(3) -0.0032(2) 0.0444(15) Uani 1 1 d . A .
H80A H 0.6777 0.0269 0.0024 0.053 Uiso 1 1 calc R . .
H80B H 0.5785 0.0092 -0.0103 0.053 Uiso 1 1 calc R . .
C81 C 0.5345(4) 0.0893(3) -0.0708(2) 0.0462(15) Uani 1 1 d . A .
C82 C 0.5381(7) 0.1264(4) -0.1142(3) 0.074(2) Uani 1 1 d . . .
H82A H 0.4804 0.1285 -0.1319 0.111 Uiso 1 1 calc R . .
H82B H 0.5777 0.1073 -0.1325 0.111 Uiso 1 1 calc R . .
H82C H 0.5584 0.1669 -0.1058 0.111 Uiso 1 1 calc R . .
C74 C 0.9505(6) 0.3454(4) 0.0823(3) 0.068(4) Uani 0.50 1 d PGDU A 1
H74A H 0.9572 0.3805 0.0652 0.082 Uiso 0.50 1 calc PR A 1
C75 C 0.8788(5) 0.3072(4) 0.0696(3) 0.056(4) Uani 0.50 1 d PGDU A 1
H75A H 0.8375 0.3168 0.0440 0.067 Uiso 0.50 1 calc PR A 1
C76 C 0.8688(4) 0.2547(3) 0.0952(3) 0.055(6) Uani 0.50 1 d PGDU A 1
C77 C 0.9304(6) 0.2404(3) 0.1335(3) 0.019(3) Uani 0.50 1 d PGDU A 1
H77A H 0.9237 0.2053 0.1506 0.023 Uiso 0.50 1 calc PR A 1
C78 C 1.0022(5) 0.2786(4) 0.1462(3) 0.047(4) Uani 0.50 1 d PGDU A 1
H78A H 1.0434 0.2690 0.1718 0.056 Uiso 0.50 1 calc PR A 1
N2 N 1.0122(4) 0.3311(3) 0.1206(3) 0.050(3) Uani 0.50 1 d PGDU A 1
C83 C 1.0890(6) 0.3722(5) 0.1339(4) 0.054(4) Uani 0.50 1 d PDU A 1
H83A H 1.0967 0.3790 0.1672 0.065 Uiso 0.50 1 calc PR A 1
H83B H 1.0776 0.4114 0.1187 0.065 Uiso 0.50 1 calc PR A 1
C85 C 1.1536(6) 0.3166(4) 0.0384(3) 0.066(4) Uani 0.50 1 d PDU A 1
N4 N 1.1691(7) 0.3608(4) 0.0721(3) 0.052(3) Uani 0.50 1 d PDU A 1
H4A H 1.1758 0.3983 0.0644 0.063 Uiso 0.50 1 calc PR A 1
C84 C 1.1742(9) 0.3446(8) 0.1203(4) 0.076(5) Uani 0.50 1 d PDU A 1
H84A H 1.2259 0.3621 0.1385 0.092 Uiso 0.50 1 calc PR A 1
H84B H 1.1754 0.3005 0.1243 0.092 Uiso 0.50 1 calc PR A 1
O18 O 1.1147(10) 0.2689(5) 0.0439(5) 0.058(4) Uani 0.30 1 d PDU A 1
C86 C 1.1867(15) 0.3276(9) -0.0079(5) 0.064(5) Uani 0.30 1 d PDU A 1
O18" O 1.2136(13) 0.2841(10) 0.0293(9) 0.064(5) Uani 0.20 1 d PDU A 1
C86" C 1.0592(14) 0.301(2) 0.0412(16) 0.058(4) Uani 0.20 1 d PDU A 1
C74' C 0.8986(4) 0.3641(2) 0.1000(2) 0.028(2) Uani 0.50 1 d PGDU A 2
H74B H 0.8859 0.4048 0.0926 0.034 Uiso 0.50 1 calc PR A 2
C75' C 0.8363(3) 0.3190(3) 0.0865(2) 0.024(2) Uani 0.50 1 d PGDU A 2
H75B H 0.7820 0.3296 0.0701 0.029 Uiso 0.50 1 calc PR A 2
C76' C 0.8554(4) 0.2582(3) 0.09762(18) 0.019(3) Uani 0.50 1 d PGDU A 2
C77' C 0.9366(5) 0.2425(2) 0.1222(3) 0.031(3) Uani 0.50 1 d PGDU A 2
H77B H 0.9494 0.2018 0.1296 0.037 Uiso 0.50 1 calc PR A 2
C78' C 0.9989(4) 0.2875(3) 0.1357(3) 0.018(2) Uani 0.50 1 d PGDU A 2
H78B H 1.0532 0.2770 0.1521 0.022 Uiso 0.50 1 calc PR A 2
N2' N 0.9798(3) 0.3483(2) 0.12461(19) 0.027(2) Uani 0.50 1 d PGDU A 2
C83' C 1.0470(6) 0.3963(4) 0.1382(3) 0.042(3) Uani 0.50 1 d PDU A 2
H83C H 1.0907 0.3824 0.1634 0.050 Uiso 0.50 1 calc PR A 2
H83D H 1.0201 0.4334 0.1476 0.050 Uiso 0.50 1 calc PR A 2
C84' C 1.0889(7) 0.4067(6) 0.0928(3) 0.040(3) Uani 0.50 1 d PDU A 2
H84C H 1.1493 0.4021 0.0938 0.048 Uiso 0.50 1 calc PR A 2
C85' C 1.0018(7) 0.3794(6) 0.0164(4) 0.176(14) Uani 0.50 1 d PDU A 2
O18' O 0.9534(10) 0.3947(6) -0.0203(4) 0.112(5) Uani 0.50 1 d PDU A 2
N4' N 1.0352(13) 0.4236(6) 0.0488(5) 0.143(8) Uani 0.50 1 d PDU A 2
H4'A H 1.0240 0.4615 0.0428 0.171 Uiso 0.50 1 calc PR A 2
C86' C 1.0270(10) 0.3144(5) 0.0282(5) 0.056(4) Uani 0.50 1 d PDU A 2
H86D H 1.0012 0.2880 0.0035 0.084 Uiso 0.50 1 calc PR A 2
H86E H 1.0060 0.3030 0.0565 0.084 Uiso 0.50 1 calc PR A 2
H86F H 1.0898 0.3105 0.0321 0.084 Uiso 0.50 1 calc PR A 2
C87 C 0.3418(10) 0.2451(7) 0.3670(4) 0.143(6) Uani 1 1 d . . .
H87A H 0.3768 0.2113 0.3581 0.172 Uiso 1 1 calc R . .
H87B H 0.3761 0.2654 0.3932 0.172 Uiso 1 1 calc R . .
Cl1 Cl 0.2567(3) 0.2184(3) 0.3833(2) 0.259(4) Uani 1 1 d . . .
Cl2 Cl 0.3251(2) 0.29671(13) 0.32068(11) 0.1183(11) Uani 1 1 d . . .
P1 P 0.35900(11) 0.42248(8) 0.62775(7) 0.0499(5) Uani 1 1 d D . .
F1 F 0.4121(3) 0.4811(2) 0.64402(18) 0.0971(17) Uani 1 1 d D . .
F2 F 0.3069(3) 0.4593(2) 0.58562(16) 0.0929(17) Uani 1 1 d D . .
F3 F 0.4305(3) 0.4038(2) 0.59624(15) 0.0827(15) Uani 1 1 d D . .
F4 F 0.4083(3) 0.3835(2) 0.66834(14) 0.0874(16) Uani 1 1 d D . .
F5 F 0.2851(3) 0.43955(19) 0.65799(16) 0.0784(14) Uani 1 1 d D . .
F6 F 0.3033(3) 0.36320(18) 0.60924(18) 0.0804(14) Uani 1 1 d D . .
N1 N 0.6642(3) 0.1234(2) 0.05623(14) 0.0307(10) Uani 1 1 d . A .
N3 N 0.6112(3) 0.0828(2) -0.04261(18) 0.0439(12) Uani 1 1 d . . .
H3A H 0.6566 0.1028 -0.0484 0.053 Uiso 1 1 calc R A .
N5 N 0.2462(9) 0.6692(6) 0.0316(4) 0.146(5) Uani 1 1 d . . .
C88 C 0.3092(11) 0.6841(7) 0.0537(4) 0.120(4) Uani 1 1 d . . .
C89 C 0.3874(8) 0.7003(6) 0.0806(3) 0.110(4) Uani 1 1 d . . .
H89A H 0.4215 0.6642 0.0892 0.165 Uiso 1 1 calc R . .
H89B H 0.3752 0.7207 0.1082 0.165 Uiso 1 1 calc R . .
H89C H 0.4198 0.7271 0.0633 0.165 Uiso 1 1 calc R . .
N6 N 0.4431(5) 0.2867(3) 0.4878(3) 0.075(2) Uani 1 1 d . . .
C90 C 0.3885(6) 0.3176(4) 0.4894(2) 0.0597(19) Uani 1 1 d . . .
C91 C 0.3133(7) 0.3601(5) 0.4902(4) 0.103(4) Uani 1 1 d . . .
H91A H 0.3125 0.3895 0.4657 0.155 Uiso 1 1 calc R . .
H91B H 0.3195 0.3809 0.5196 0.155 Uiso 1 1 calc R . .
H91C H 0.2593 0.3374 0.4860 0.155 Uiso 1 1 calc R . .
O17 O 0.4664(3) 0.0676(2) -0.06192(16) 0.0556(12) Uani 1 1 d . . .
P2 P 0.8929(3) 0.55634(19) 0.14116(13) 0.0595(14) Uani 0.559(8) 1 d PDU B 1
F7 F 0.9065(7) 0.5043(4) 0.1045(3) 0.123(4) Uani 0.559(8) 1 d PDU B 1
F8 F 0.9185(7) 0.5106(4) 0.1826(3) 0.126(5) Uani 0.559(8) 1 d PDU B 1
F9 F 0.7942(4) 0.5384(4) 0.1375(3) 0.093(3) Uani 0.559(8) 1 d PDU B 1
F10 F 0.8676(6) 0.6017(4) 0.0984(3) 0.096(3) Uani 0.559(8) 1 d PDU B 1
F11 F 0.9926(5) 0.5746(5) 0.1433(4) 0.124(6) Uani 0.559(8) 1 d PDU B 1
F12 F 0.8801(6) 0.6097(4) 0.1755(3) 0.124(4) Uani 0.559(8) 1 d PDU B 1
P2' P 0.9348(4) 0.5255(3) 0.13804(19) 0.0692(19) Uani 0.441(8) 1 d PDU B 2
F7' F 0.9920(9) 0.5128(6) 0.0987(4) 0.144(6) Uani 0.441(8) 1 d PDU B 2
F8' F 1.0166(7) 0.5088(6) 0.1754(4) 0.132(6) Uani 0.441(8) 1 d PDU B 2
F9' F 0.9038(8) 0.4575(4) 0.1367(5) 0.140(6) Uani 0.441(8) 1 d PDU B 2
F10' F 0.8543(8) 0.5440(7) 0.1017(5) 0.206(10) Uani 0.441(8) 1 d PDU B 2
F11' F 0.9673(9) 0.5947(4) 0.1406(5) 0.096(5) Uani 0.441(8) 1 d PDU B 2
F12' F 0.8803(9) 0.5396(7) 0.1793(5) 0.185(10) Uani 0.441(8) 1 d PDU B 2
N7 N 0.2038(8) 0.2758(8) 0.2026(6) 0.157(6) Uani 1 1 d . . .
C92 C 0.2180(7) 0.2298(10) 0.2161(6) 0.125(7) Uani 1 1 d . . .
C93 C 0.2356(6) 0.1707(7) 0.2354(5) 0.124(5) Uani 1 1 d . . .
H93A H 0.1824 0.1536 0.2436 0.186 Uiso 1 1 calc R . .
H93B H 0.2788 0.1736 0.2627 0.186 Uiso 1 1 calc R . .
H93C H 0.2574 0.1448 0.2130 0.186 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'
Cl Cl 0.1484 0.1585 '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
C4 O1 C23 118.0(4) . . ?
C25 O2 C24 114.7(4) . . ?
C26 O3 C27 111.6(4) . . ?
C32 O4 C28 118.2(4) . . ?
C33 O5 C51 118.5(4) . . ?
C52 O6 C53 116.9(5) . . ?
C54 O7 C55 115.4(5) . . ?
C5 O8 C56 117.9(4) . . ?
C57 O9 C12 116.7(4) . . ?
C59 O10 C58 111.4(5) . . ?
C60 O11 C61 112.2(4) . . ?
C40 O12 C62 118.3(5) . . ?
C39 O13 C68 117.3(4) . . ?
C66 O14 C67 114.6(4) . . ?
C64 O15 C65 113.2(4) . . ?
C11 O16 C63 119.4(4) . . ?
C21 C1 C14 113.9(4) . . ?
C21 C1 C2 114.8(4) . . ?
C14 C1 C2 103.9(4) . . ?
C21 C1 C15 115.0(4) . . ?
C14 C1 C15 104.9(4) . . ?
C2 C1 C15 102.9(4) . . ?
C7 C2 C3 120.4(5) . . ?
C7 C2 C1 115.1(4) . . ?
C3 C2 C1 124.5(5) . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
O1 C4 C5 114.8(5) . . ?
O1 C4 C3 124.8(4) . . ?
C5 C4 C3 120.4(5) . . ?
O8 C5 C4 115.9(4) . . ?
O8 C5 C6 124.3(5) . . ?
C4 C5 C6 119.7(5) . . ?
C7 C6 C5 119.1(5) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 C8 125.3(4) . . ?
C2 C7 C8 113.7(4) . . ?
C22 C8 C9 114.1(4) . . ?
C22 C8 C20 114.8(4) . . ?
C9 C8 C20 105.7(4) . . ?
C22 C8 C7 113.7(4) . . ?
C9 C8 C7 103.7(4) . . ?
C20 C8 C7 103.7(4) . . ?
C14 C9 C10 120.3(5) . . ?
C14 C9 C8 114.1(4) . . ?
C10 C9 C8 125.7(4) . . ?
C9 C10 C11 118.5(5) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
O16 C11 C12 113.9(5) . . ?
O16 C11 C10 125.5(5) . . ?
C12 C11 C10 120.6(5) . . ?
C13 C12 C11 120.6(5) . . ?
C13 C12 O9 119.7(5) . . ?
C11 C12 O9 119.5(5) . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C9 120.2(5) . . ?
C13 C14 C1 125.0(5) . . ?
C9 C14 C1 114.7(4) . . ?
C16 C15 C20 121.1(5) . . ?
C16 C15 C1 124.5(5) . . ?
C20 C15 C1 114.4(4) . . ?
C15 C16 C17 118.7(6) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.5(6) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C15 120.0(5) . . ?
C19 C20 C8 125.6(5) . . ?
C15 C20 C8 114.3(4) . . ?
C1 C21 H21A 109.5 . . ?
C1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C22 H22A 109.5 . . ?
C8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 C24 107.5(4) . . ?
O1 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
O1 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
O2 C24 C23 112.6(4) . . ?
O2 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
O2 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
O2 C25 C26 107.8(4) . . ?
O2 C25 H25A 110.2 . . ?
C26 C25 H25A 110.2 . . ?
O2 C25 H25B 110.2 . . ?
C26 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
O3 C26 C25 109.2(4) . . ?
O3 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
O3 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
O3 C27 C28 109.9(5) . . ?
O3 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
O3 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
O4 C28 C27 107.6(5) . . ?
O4 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
O4 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C49 C29 C42 115.0(4) . . ?
C49 C29 C30 114.3(4) . . ?
C42 C29 C30 104.5(4) . . ?
C49 C29 C43 114.2(4) . . ?
C42 C29 C43 103.7(4) . . ?
C30 C29 C43 103.8(4) . . ?
C31 C30 C35 119.7(5) . . ?
C31 C30 C29 125.8(5) . . ?
C35 C30 C29 114.5(4) . . ?
C30 C31 C32 119.9(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
O4 C32 C31 125.4(5) . . ?
O4 C32 C33 114.2(5) . . ?
C31 C32 C33 120.3(5) . . ?
O5 C33 C32 115.8(4) . . ?
O5 C33 C34 124.6(5) . . ?
C32 C33 C34 119.6(5) . . ?
C35 C34 C33 119.1(5) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C30 121.2(5) . . ?
C34 C35 C36 124.7(5) . . ?
C30 C35 C36 114.1(4) . . ?
C50 C36 C48 114.6(4) . . ?
C50 C36 C37 114.0(4) . . ?
C48 C36 C37 104.4(4) . . ?
C50 C36 C35 113.7(4) . . ?
C48 C36 C35 105.1(4) . . ?
C37 C36 C35 103.9(4) . . ?
C38 C37 C42 120.5(5) . . ?
C38 C37 C36 125.5(5) . . ?
C42 C37 C36 114.0(4) . . ?
C37 C38 C39 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
O13 C39 C40 116.0(5) . . ?
O13 C39 C38 123.7(5) . . ?
C40 C39 C38 120.2(5) . . ?
O12 C40 C39 115.5(5) . . ?
O12 C40 C41 124.6(5) . . ?
C39 C40 C41 119.9(5) . . ?
C42 C41 C40 119.4(5) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C37 C42 C41 119.9(5) . . ?
C37 C42 C29 114.9(4) . . ?
C41 C42 C29 125.1(5) . . ?
C44 C43 C48 120.7(5) . . ?
C44 C43 C29 125.5(5) . . ?
C48 C43 C29 113.7(4) . . ?
C43 C44 C45 119.2(6) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C46 C45 C44 120.2(5) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 120.5(5) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.0(6) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 119.3(5) . . ?
C47 C48 C36 126.1(5) . . ?
C43 C48 C36 114.5(4) . . ?
C29 C49 H49A 109.5 . . ?
C29 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C29 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C36 C50 H50A 109.5 . . ?
C36 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C36 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O5 C51 C52 106.2(5) . . ?
O5 C51 H51A 110.5 . . ?
C52 C51 H51A 110.5 . . ?
O5 C51 H51B 110.5 . . ?
C52 C51 H51B 110.5 . . ?
H51A C51 H51B 108.7 . . ?
O6 C52 C51 113.4(6) . . ?
O6 C52 H52A 108.9 . . ?
C51 C52 H52A 108.9 . . ?
O6 C52 H52B 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
O6 C53 C54 116.7(5) . . ?
O6 C53 H53A 108.1 . . ?
C54 C53 H53A 108.1 . . ?
O6 C53 H53B 108.1 . . ?
C54 C53 H53B 108.1 . . ?
H53A C53 H53B 107.3 . . ?
O7 C54 C53 112.5(6) . . ?
O7 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
O7 C54 H54B 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
O7 C55 C56 116.6(6) . . ?
O7 C55 H55A 108.2 . . ?
C56 C55 H55A 108.2 . . ?
O7 C55 H55B 108.2 . . ?
C56 C55 H55B 108.2 . . ?
H55A C55 H55B 107.3 . . ?
O8 C56 C55 108.0(5) . . ?
O8 C56 H56A 110.1 . . ?
C55 C56 H56A 110.1 . . ?
O8 C56 H56B 110.1 . . ?
C55 C56 H56B 110.1 . . ?
H56A C56 H56B 108.4 . . ?
O9 C57 C58 110.8(5) . . ?
O9 C57 H57A 109.5 . . ?
C58 C57 H57A 109.5 . . ?
O9 C57 H57B 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
O10 C58 C57 110.0(5) . . ?
O10 C58 H58A 109.7 . . ?
C57 C58 H58A 109.7 . . ?
O10 C58 H58B 109.7 . . ?
C57 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
O10 C59 C60 109.8(5) . . ?
O10 C59 H59A 109.7 . . ?
C60 C59 H59A 109.7 . . ?
O10 C59 H59B 109.7 . . ?
C60 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
O11 C60 C59 109.5(5) . . ?
O11 C60 H60A 109.8 . . ?
C59 C60 H60A 109.8 . . ?
O11 C60 H60B 109.8 . . ?
C59 C60 H60B 109.8 . . ?
H60A C60 H60B 108.2 . . ?
O11 C61 C62 109.2(4) . . ?
O11 C61 H61A 109.8 . . ?
C62 C61 H61A 109.8 . . ?
O11 C61 H61B 109.8 . . ?
C62 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
O12 C62 C61 107.5(5) . . ?
O12 C62 H62A 110.2 . . ?
C61 C62 H62A 110.2 . . ?
O12 C62 H62B 110.2 . . ?
C61 C62 H62B 110.2 . . ?
H62A C62 H62B 108.5 . . ?
O16 C63 C64 105.6(4) . . ?
O16 C63 H63A 110.6 . . ?
C64 C63 H63A 110.6 . . ?
O16 C63 H63B 110.6 . . ?
C64 C63 H63B 110.6 . . ?
H63A C63 H63B 108.7 . . ?
O15 C64 C63 109.3(4) . . ?
O15 C64 H64A 109.8 . . ?
C63 C64 H64A 109.8 . . ?
O15 C64 H64B 109.8 . . ?
C63 C64 H64B 109.8 . . ?
H64A C64 H64B 108.3 . . ?
O15 C65 C66 108.8(4) . . ?
O15 C65 H65A 109.9 . . ?
C66 C65 H65A 109.9 . . ?
O15 C65 H65B 109.9 . . ?
C66 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?
O14 C66 C65 108.0(4) . . ?
O14 C66 H66A 110.1 . . ?
C65 C66 H66A 110.1 . . ?
O14 C66 H66B 110.1 . . ?
C65 C66 H66B 110.1 . . ?
H66A C66 H66B 108.4 . . ?
O14 C67 C68 111.9(4) . . ?
O14 C67 H67A 109.2 . . ?
C68 C67 H67A 109.2 . . ?
O14 C67 H67B 109.2 . . ?
C68 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
O13 C68 C67 107.7(4) . . ?
O13 C68 H68A 110.2 . . ?
C67 C68 H68A 110.2 . . ?
O13 C68 H68B 110.2 . . ?
C67 C68 H68B 110.2 . . ?
H68A C68 H68B 108.5 . . ?
N1 C69 C70 120.8(5) . . ?
N1 C69 H69A 119.6 . . ?
C70 C69 H69A 119.6 . . ?
C69 C70 C71 120.5(5) . . ?
C69 C70 H70A 119.7 . . ?
C71 C70 H70A 119.7 . . ?
C72 C71 C70 117.4(5) . . ?
C72 C71 C76' 122.6(5) . . ?
C70 C71 C76' 119.9(5) . . ?
C72 C71 C76 116.2(5) . . ?
C70 C71 C76 126.1(5) . . ?
C76' C71 C76 8.6(3) . . ?
C73 C72 C71 120.3(5) . . ?
C73 C72 H72A 119.9 . . ?
C71 C72 H72A 119.9 . . ?
N1 C73 C72 120.5(5) . . ?
N1 C73 H73A 119.8 . . ?
C72 C73 H73A 119.8 . . ?
N1 C79 C80 111.5(4) . . ?
N1 C79 H79A 109.3 . . ?
C80 C79 H79A 109.3 . . ?
N1 C79 H79B 109.3 . . ?
C80 C79 H79B 109.3 . . ?
H79A C79 H79B 108.0 . . ?
N3 C80 C79 113.9(5) . . ?
N3 C80 H80A 108.8 . . ?
C79 C80 H80A 108.8 . . ?
N3 C80 H80B 108.8 . . ?
C79 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
O17 C81 N3 122.6(6) . . ?
O17 C81 C82 121.8(7) . . ?
N3 C81 C82 115.6(6) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C75 C74 N2 120.0 . . ?
C75 C74 H74A 120.0 . . ?
N2 C74 H74A 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75A 120.0 . . ?
C76 C75 H75A 120.0 . . ?
C75 C76 C77 120.0 . . ?
C75 C76 C71 122.4(6) . . ?
C77 C76 C71 117.6(6) . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77A 120.0 . . ?
C78 C77 H77A 120.0 . . ?
N2 C78 C77 120.0 . . ?
N2 C78 H78A 120.0 . . ?
C77 C78 H78A 120.0 . . ?
C78 N2 C74 120.0 . . ?
C78 N2 C83 120.3(4) . . ?
C74 N2 C83 119.7(4) . . ?
N2 C83 C84 111.4(8) . . ?
N2 C83 H83A 109.3 . . ?
C84 C83 H83A 109.3 . . ?
N2 C83 H83B 109.3 . . ?
C84 C83 H83B 109.3 . . ?
H83A C83 H83B 108.0 . . ?
O18" C85 O18 86.0(15) . . ?
O18" C85 N4 120.4(14) . . ?
O18 C85 N4 123.0(8) . . ?
O18" C85 C86" 130(2) . . ?
O18 C85 C86" 46.2(19) . . ?
N4 C85 C86" 100.9(19) . . ?
O18" C85 C86 62.7(16) . . ?
O18 C85 C86 118.7(8) . . ?
N4 C85 C86 118.3(7) . . ?
C86" C85 C86 122.0(19) . . ?
C85 N4 C84 120.0(10) . . ?
C85 N4 H4A 120.0 . . ?
C84 N4 H4A 120.0 . . ?
N4 C84 C83 103.1(10) . . ?
N4 C84 H84A 111.2 . . ?
C83 C84 H84A 111.2 . . ?
N4 C84 H84B 111.2 . . ?
C83 C84 H84B 111.2 . . ?
H84A C84 H84B 109.1 . . ?
C86" O18 C85 80.4(16) . . ?
C86" O18 O18" 125.4(19) . . ?
C85 O18 O18" 47.0(8) . . ?
O18" C86 C85 48.4(6) . . ?
C85 O18" C86 68.9(12) . . ?
C85 O18" O18 47.0(8) . . ?
C86 O18" O18 98.6(11) . . ?
O18 C86" C85 53.4(7) . . ?
C75' C74' N2' 120.0 . . ?
C75' C74' H74B 120.0 . . ?
N2' C74' H74B 120.0 . . ?
C76' C75' C74' 120.0 . . ?
C76' C75' H75B 120.0 . . ?
C74' C75' H75B 120.0 . . ?
C75' C76' C77' 120.0 . . ?
C75' C76' C71 120.2(5) . . ?
C77' C76' C71 119.8(5) . . ?
C78' C77' C76' 120.0 . . ?
C78' C77' H77B 120.0 . . ?
C76' C77' H77B 120.0 . . ?
C77' C78' N2' 120.0 . . ?
C77' C78' H78B 120.0 . . ?
N2' C78' H78B 120.0 . . ?
C78' N2' C74' 120.0 . . ?
C78' N2' C83' 120.0(4) . . ?
C74' N2' C83' 120.0(4) . . ?
N2' C83' C84' 103.5(6) . . ?
N2' C83' H83C 111.1 . . ?
C84' C83' H83C 111.1 . . ?
N2' C83' H83D 111.1 . . ?
C84' C83' H83D 111.1 . . ?
H83C C83' H83D 109.0 . . ?
N4' C84' C83' 121.7(12) . . ?
N4' C84' H84C 119.2 . . ?
C83' C84' H84C 119.2 . . ?
O18' C85' N4' 120.2(9) . . ?
O18' C85' C86' 123.3(9) . . ?
N4' C85' C86' 116.5(8) . . ?
C85' N4' C84' 121.3(11) . . ?
C85' N4' H4'A 119.3 . . ?
C84' N4' H4'A 119.3 . . ?
C85' C86' H86D 109.5 . . ?
C85' C86' H86E 109.5 . . ?
H86D C86' H86E 109.5 . . ?
C85' C86' H86F 109.5 . . ?
H86D C86' H86F 109.5 . . ?
H86E C86' H86F 109.5 . . ?
Cl1 C87 Cl2 116.0(8) . . ?
Cl1 C87 H87A 108.3 . . ?
Cl2 C87 H87A 108.3 . . ?
Cl1 C87 H87B 108.3 . . ?
Cl2 C87 H87B 108.3 . . ?
H87A C87 H87B 107.4 . . ?
F1 P1 F4 92.6(3) . . ?
F1 P1 F5 91.4(3) . . ?
F4 P1 F5 91.0(2) . . ?
F1 P1 F2 90.0(3) . . ?
F4 P1 F2 177.4(3) . . ?
F5 P1 F2 89.3(3) . . ?
F1 P1 F3 90.7(3) . . ?
F4 P1 F3 89.7(2) . . ?
F5 P1 F3 177.8(3) . . ?
F2 P1 F3 89.9(3) . . ?
F1 P1 F6 178.0(3) . . ?
F4 P1 F6 89.3(3) . . ?
F5 P1 F6 89.2(2) . . ?
F2 P1 F6 88.0(3) . . ?
F3 P1 F6 88.7(2) . . ?
C69 N1 C73 120.5(5) . . ?
C69 N1 C79 121.8(5) . . ?
C73 N1 C79 117.6(5) . . ?
C81 N3 C80 120.9(5) . . ?
C81 N3 H3A 119.5 . . ?
C80 N3 H3A 119.5 . . ?
N5 C88 C89 178.0(17) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N6 C90 C91 178.5(9) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
F9 P2 F12 91.2(5) . . ?
F9 P2 F8 91.5(4) . . ?
F12 P2 F8 91.5(5) . . ?
F9 P2 F11 178.3(5) . . ?
F12 P2 F11 89.9(4) . . ?
F8 P2 F11 89.8(5) . . ?
F9 P2 F7 89.7(4) . . ?
F12 P2 F7 177.4(5) . . ?
F8 P2 F7 90.8(5) . . ?
F11 P2 F7 89.2(5) . . ?
F9 P2 F10 88.7(4) . . ?
F12 P2 F10 89.7(4) . . ?
F8 P2 F10 178.8(6) . . ?
F11 P2 F10 89.9(4) . . ?
F7 P2 F10 87.9(4) . . ?
F10' P2' F9' 91.2(5) . . ?
F10' P2' F7' 91.4(5) . . ?
F9' P2' F7' 90.8(5) . . ?
F10' P2' F8' 178.3(7) . . ?
F9' P2' F8' 90.3(5) . . ?
F7' P2' F8' 89.2(5) . . ?
F10' P2' F12' 90.5(5) . . ?
F9' P2' F12' 90.6(5) . . ?
F7' P2' F12' 177.6(6) . . ?
F8' P2' F12' 88.8(5) . . ?
F10' P2' F11' 89.9(5) . . ?
F9' P2' F11' 178.7(6) . . ?
F7' P2' F11' 89.9(5) . . ?
F8' P2' F11' 88.6(5) . . ?
F12' P2' F11' 88.6(5) . . ?
N7 C92 C93 178(2) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 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
O1 C4 1.375(6) . ?
O1 C23 1.414(6) . ?
O2 C25 1.430(7) . ?
O2 C24 1.432(6) . ?
O3 C26 1.414(6) . ?
O3 C27 1.429(7) . ?
O4 C32 1.371(6) . ?
O4 C28 1.423(7) . ?
O5 C33 1.357(6) . ?
O5 C51 1.413(7) . ?
O6 C52 1.409(9) . ?
O6 C53 1.415(7) . ?
O7 C54 1.356(9) . ?
O7 C55 1.401(8) . ?
O8 C5 1.363(6) . ?
O8 C56 1.422(7) . ?
O9 C57 1.386(7) . ?
O9 C12 1.390(6) . ?
O10 C59 1.412(7) . ?
O10 C58 1.421(7) . ?
O11 C60 1.407(7) . ?
O11 C61 1.414(6) . ?
O12 C40 1.379(7) . ?
O12 C62 1.398(8) . ?
O13 C39 1.380(6) . ?
O13 C68 1.421(7) . ?
O14 C66 1.424(6) . ?
O14 C67 1.426(6) . ?
O15 C64 1.421(6) . ?
O15 C65 1.421(6) . ?
O16 C11 1.365(6) . ?
O16 C63 1.432(7) . ?
C1 C21 1.510(7) . ?
C1 C14 1.528(7) . ?
C1 C2 1.541(7) . ?
C1 C15 1.548(7) . ?
C2 C7 1.385(7) . ?
C2 C3 1.389(7) . ?
C3 C4 1.397(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(7) . ?
C5 C6 1.411(7) . ?
C6 C7 1.382(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.547(7) . ?
C8 C22 1.515(7) . ?
C8 C9 1.533(7) . ?
C8 C20 1.534(7) . ?
C9 C14 1.396(7) . ?
C9 C10 1.398(7) . ?
C10 C11 1.402(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(8) . ?
C12 C13 1.373(7) . ?
C13 C14 1.389(7) . ?
C13 H13 0.9300 . ?
C15 C16 1.379(7) . ?
C15 C20 1.388(7) . ?
C16 C17 1.408(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.402(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(7) . ?
C19 H19 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 C24 1.507(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.494(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.489(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C49 1.513(7) . ?
C29 C42 1.541(7) . ?
C29 C30 1.543(7) . ?
C29 C43 1.553(7) . ?
C30 C31 1.380(7) . ?
C30 C35 1.389(7) . ?
C31 C32 1.389(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.396(8) . ?
C33 C34 1.399(7) . ?
C34 C35 1.383(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.544(7) . ?
C36 C50 1.517(7) . ?
C36 C48 1.532(7) . ?
C36 C37 1.536(7) . ?
C37 C38 1.383(7) . ?
C37 C42 1.386(7) . ?
C38 C39 1.398(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.381(7) . ?
C40 C41 1.410(8) . ?
C41 C42 1.402(7) . ?
C41 H41 0.9300 . ?
C43 C44 1.386(7) . ?
C43 C48 1.400(8) . ?
C44 C45 1.390(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.388(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.381(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.389(7) . ?
C47 H47 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.518(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.495(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.513(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.475(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.496(8) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.501(9) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.485(8) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.489(7) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.509(8) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 N1 1.344(7) . ?
C69 C70 1.358(8) . ?
C69 H69A 0.9300 . ?
C70 C71 1.396(8) . ?
C70 H70A 0.9300 . ?
C71 C72 1.391(7) . ?
C71 C76' 1.460(6) . ?
C71 C76 1.541(7) . ?
C72 C73 1.369(7) . ?
C72 H72A 0.9300 . ?
C73 N1 1.351(7) . ?
C73 H73A 0.9300 . ?
C79 N1 1.503(7) . ?
C79 C80 1.512(9) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 N3 1.428(8) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 O17 1.210(8) . ?
C81 N3 1.342(8) . ?
C81 C82 1.509(10) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C74 C75 1.3900 . ?
C74 N2 1.3900 . ?
C74 H74A 0.9300 . ?
C75 C76 1.3900 . ?
C75 H75A 0.9300 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C77 H77A 0.9300 . ?
C78 N2 1.3900 . ?
C78 H78A 0.9300 . ?
N2 C83 1.490(7) . ?
C83 C84 1.546(9) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C85 O18" 1.223(10) . ?
C85 O18 1.225(8) . ?
C85 N4 1.374(8) . ?
C85 C86" 1.504(10) . ?
C85 C86 1.527(9) . ?
N4 C84 1.436(9) . ?
N4 H4A 0.8600 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
O18 C86" 1.10(4) . ?
O18 O18" 1.67(2) . ?
C86 O18" 1.45(3) . ?
C74' C75' 1.3900 . ?
C74' N2' 1.3900 . ?
C74' H74B 0.9300 . ?
C75' C76' 1.3900 . ?
C75' H75B 0.9300 . ?
C76' C77' 1.3900 . ?
C77' C78' 1.3900 . ?
C77' H77B 0.9300 . ?
C78' N2' 1.3900 . ?
C78' H78B 0.9300 . ?
N2' C83' 1.485(7) . ?
C83' C84' 1.568(8) . ?
C83' H83C 0.9700 . ?
C83' H83D 0.9700 . ?
C84' N4' 1.467(9) . ?
C84' H84C 0.9300 . ?
C85' O18' 1.255(9) . ?
C85' N4' 1.395(9) . ?
C85' C86' 1.501(9) . ?
N4' H4'A 0.8600 . ?
C86' H86D 0.9600 . ?
C86' H86E 0.9600 . ?
C86' H86F 0.9600 . ?
C87 Cl1 1.570(16) . ?
C87 Cl2 1.747(12) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
P1 F1 1.557(4) . ?
P1 F4 1.562(4) . ?
P1 F5 1.580(4) . ?
P1 F2 1.583(4) . ?
P1 F3 1.584(4) . ?
P1 F6 1.604(4) . ?
N3 H3A 0.8600 . ?
N5 C88 1.129(16) . ?
C88 C89 1.383(18) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
N6 C90 1.085(10) . ?
C90 C91 1.486(13) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
P2 F9 1.555(6) . ?
P2 F12 1.566(7) . ?
P2 F8 1.573(7) . ?
P2 F11 1.576(7) . ?
P2 F7 1.594(7) . ?
P2 F10 1.596(6) . ?
P2' F10' 1.560(8) . ?
P2' F9' 1.562(7) . ?
P2' F7' 1.566(8) . ?
P2' F8' 1.582(8) . ?
P2' F12' 1.590(8) . ?
P2' F11' 1.592(7) . ?
N7 C92 1.09(2) . ?
C92 C93 1.42(2) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A O6 0.86 2.16 2.806(9) 132.0 3_765
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 C1 C2 C7 178.5(4) . . . . ?
C14 C1 C2 C7 53.4(5) . . . . ?
C15 C1 C2 C7 -55.8(5) . . . . ?
C21 C1 C2 C3 -2.8(7) . . . . ?
C14 C1 C2 C3 -127.9(5) . . . . ?
C15 C1 C2 C3 122.9(5) . . . . ?
C7 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 C4 -178.8(4) . . . . ?
C23 O1 C4 C5 -175.3(4) . . . . ?
C23 O1 C4 C3 4.7(7) . . . . ?
C2 C3 C4 O1 -179.6(4) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C56 O8 C5 C4 -152.7(5) . . . . ?
C56 O8 C5 C6 30.6(8) . . . . ?
O1 C4 C5 O8 2.5(7) . . . . ?
C3 C4 C5 O8 -177.6(5) . . . . ?
O1 C4 C5 C6 179.3(4) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
O8 C5 C6 C7 177.3(5) . . . . ?
C4 C5 C6 C7 0.7(7) . . . . ?
C5 C6 C7 C2 -0.4(7) . . . . ?
C5 C6 C7 C8 176.5(4) . . . . ?
C3 C2 C7 C6 0.1(7) . . . . ?
C1 C2 C7 C6 178.9(4) . . . . ?
C3 C2 C7 C8 -177.2(4) . . . . ?
C1 C2 C7 C8 1.6(6) . . . . ?
C6 C7 C8 C22 2.5(7) . . . . ?
C2 C7 C8 C22 179.7(4) . . . . ?
C6 C7 C8 C9 126.9(5) . . . . ?
C2 C7 C8 C9 -55.9(5) . . . . ?
C6 C7 C8 C20 -122.8(5) . . . . ?
C2 C7 C8 C20 54.3(5) . . . . ?
C22 C8 C9 C14 179.2(4) . . . . ?
C20 C8 C9 C14 -53.8(5) . . . . ?
C7 C8 C9 C14 55.0(5) . . . . ?
C22 C8 C9 C10 -0.1(7) . . . . ?
C20 C8 C9 C10 126.9(5) . . . . ?
C7 C8 C9 C10 -124.3(5) . . . . ?
C14 C9 C10 C11 0.1(7) . . . . ?
C8 C9 C10 C11 179.3(5) . . . . ?
C63 O16 C11 C12 167.4(5) . . . . ?
C63 O16 C11 C10 -10.7(8) . . . . ?
C9 C10 C11 O16 175.1(5) . . . . ?
C9 C10 C11 C12 -2.9(7) . . . . ?
O16 C11 C12 C13 -174.9(5) . . . . ?
C10 C11 C12 C13 3.3(8) . . . . ?
O16 C11 C12 O9 9.5(7) . . . . ?
C10 C11 C12 O9 -172.3(5) . . . . ?
C57 O9 C12 C13 87.7(6) . . . . ?
C57 O9 C12 C11 -96.7(6) . . . . ?
C11 C12 C13 C14 -0.9(8) . . . . ?
O9 C12 C13 C14 174.7(5) . . . . ?
C12 C13 C14 C9 -1.9(8) . . . . ?
C12 C13 C14 C1 -178.8(5) . . . . ?
C10 C9 C14 C13 2.3(7) . . . . ?
C8 C9 C14 C13 -177.0(5) . . . . ?
C10 C9 C14 C1 179.5(4) . . . . ?
C8 C9 C14 C1 0.2(6) . . . . ?
C21 C1 C14 C13 -3.0(7) . . . . ?
C2 C1 C14 C13 122.7(5) . . . . ?
C15 C1 C14 C13 -129.6(5) . . . . ?
C21 C1 C14 C9 180.0(4) . . . . ?
C2 C1 C14 C9 -54.3(5) . . . . ?
C15 C1 C14 C9 53.4(5) . . . . ?
C21 C1 C15 C16 2.4(7) . . . . ?
C14 C1 C15 C16 128.3(5) . . . . ?
C2 C1 C15 C16 -123.2(5) . . . . ?
C21 C1 C15 C20 179.8(4) . . . . ?
C14 C1 C15 C20 -54.2(5) . . . . ?
C2 C1 C15 C20 54.2(5) . . . . ?
C20 C15 C16 C17 -0.6(8) . . . . ?
C1 C15 C16 C17 176.6(5) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C16 C17 C18 C19 0.6(8) . . . . ?
C17 C18 C19 C20 -0.4(8) . . . . ?
C18 C19 C20 C15 -0.3(7) . . . . ?
C18 C19 C20 C8 -177.9(5) . . . . ?
C16 C15 C20 C19 0.8(7) . . . . ?
C1 C15 C20 C19 -176.7(4) . . . . ?
C16 C15 C20 C8 178.7(4) . . . . ?
C1 C15 C20 C8 1.1(6) . . . . ?
C22 C8 C20 C19 -2.8(7) . . . . ?
C9 C8 C20 C19 -129.4(5) . . . . ?
C7 C8 C20 C19 121.8(5) . . . . ?
C22 C8 C20 C15 179.5(4) . . . . ?
C9 C8 C20 C15 52.9(5) . . . . ?
C7 C8 C20 C15 -55.9(5) . . . . ?
C4 O1 C23 C24 178.2(4) . . . . ?
C25 O2 C24 C23 91.3(6) . . . . ?
O1 C23 C24 O2 -67.7(6) . . . . ?
C24 O2 C25 C26 176.0(4) . . . . ?
C27 O3 C26 C25 -178.9(5) . . . . ?
O2 C25 C26 O3 67.2(5) . . . . ?
C26 O3 C27 C28 -178.9(5) . . . . ?
C32 O4 C28 C27 161.8(5) . . . . ?
O3 C27 C28 O4 67.5(6) . . . . ?
C49 C29 C30 C31 -0.3(8) . . . . ?
C42 C29 C30 C31 126.3(5) . . . . ?
C43 C29 C30 C31 -125.3(5) . . . . ?
C49 C29 C30 C35 -178.6(5) . . . . ?
C42 C29 C30 C35 -52.0(6) . . . . ?
C43 C29 C30 C35 56.4(6) . . . . ?
C35 C30 C31 C32 -0.9(8) . . . . ?
C29 C30 C31 C32 -179.1(5) . . . . ?
C28 O4 C32 C31 20.2(9) . . . . ?
C28 O4 C32 C33 -160.5(5) . . . . ?
C30 C31 C32 O4 -177.5(5) . . . . ?
C30 C31 C32 C33 3.3(9) . . . . ?
C51 O5 C33 C32 -170.8(6) . . . . ?
C51 O5 C33 C34 10.5(9) . . . . ?
O4 C32 C33 O5 -1.9(8) . . . . ?
C31 C32 C33 O5 177.4(5) . . . . ?
O4 C32 C33 C34 176.9(5) . . . . ?
C31 C32 C33 C34 -3.8(9) . . . . ?
O5 C33 C34 C35 -179.4(6) . . . . ?
C32 C33 C34 C35 2.0(9) . . . . ?
C33 C34 C35 C30 0.4(8) . . . . ?
C33 C34 C35 C36 -179.3(5) . . . . ?
C31 C30 C35 C34 -0.9(8) . . . . ?
C29 C30 C35 C34 177.5(5) . . . . ?
C31 C30 C35 C36 178.8(5) . . . . ?
C29 C30 C35 C36 -2.8(6) . . . . ?
C34 C35 C36 C50 0.8(7) . . . . ?
C30 C35 C36 C50 -178.8(5) . . . . ?
C34 C35 C36 C48 126.9(5) . . . . ?
C30 C35 C36 C48 -52.8(6) . . . . ?
C34 C35 C36 C37 -123.7(5) . . . . ?
C30 C35 C36 C37 56.7(6) . . . . ?
C50 C36 C37 C38 1.6(7) . . . . ?
C48 C36 C37 C38 -124.2(5) . . . . ?
C35 C36 C37 C38 125.9(5) . . . . ?
C50 C36 C37 C42 -179.3(4) . . . . ?
C48 C36 C37 C42 54.9(5) . . . . ?
C35 C36 C37 C42 -55.0(5) . . . . ?
C42 C37 C38 C39 1.2(7) . . . . ?
C36 C37 C38 C39 -179.7(4) . . . . ?
C68 O13 C39 C40 -165.5(4) . . . . ?
C68 O13 C39 C38 16.7(7) . . . . ?
C37 C38 C39 O13 176.6(4) . . . . ?
C37 C38 C39 C40 -1.2(7) . . . . ?
C62 O12 C40 C39 177.1(5) . . . . ?
C62 O12 C40 C41 -2.3(8) . . . . ?
O13 C39 C40 O12 2.7(7) . . . . ?
C38 C39 C40 O12 -179.3(5) . . . . ?
O13 C39 C40 C41 -177.9(4) . . . . ?
C38 C39 C40 C41 0.0(7) . . . . ?
O12 C40 C41 C42 -179.7(5) . . . . ?
C39 C40 C41 C42 1.0(7) . . . . ?
C38 C37 C42 C41 -0.2(7) . . . . ?
C36 C37 C42 C41 -179.4(4) . . . . ?
C38 C37 C42 C29 179.2(4) . . . . ?
C36 C37 C42 C29 0.0(6) . . . . ?
C40 C41 C42 C37 -0.9(7) . . . . ?
C40 C41 C42 C29 179.8(4) . . . . ?
C49 C29 C42 C37 -180.0(4) . . . . ?
C30 C29 C42 C37 53.8(5) . . . . ?
C43 C29 C42 C37 -54.6(5) . . . . ?
C49 C29 C42 C41 -0.6(7) . . . . ?
C30 C29 C42 C41 -126.8(5) . . . . ?
C43 C29 C42 C41 124.7(5) . . . . ?
C49 C29 C43 C44 3.0(7) . . . . ?
C42 C29 C43 C44 -122.8(5) . . . . ?
C30 C29 C43 C44 128.2(5) . . . . ?
C49 C29 C43 C48 -179.6(4) . . . . ?
C42 C29 C43 C48 54.6(5) . . . . ?
C30 C29 C43 C48 -54.4(5) . . . . ?
C48 C43 C44 C45 0.0(8) . . . . ?
C29 C43 C44 C45 177.2(5) . . . . ?
C43 C44 C45 C46 0.6(8) . . . . ?
C44 C45 C46 C47 -0.3(9) . . . . ?
C45 C46 C47 C48 -0.7(8) . . . . ?
C46 C47 C48 C43 1.2(7) . . . . ?
C46 C47 C48 C36 -176.5(5) . . . . ?
C44 C43 C48 C47 -0.9(7) . . . . ?
C29 C43 C48 C47 -178.4(4) . . . . ?
C44 C43 C48 C36 177.1(4) . . . . ?
C29 C43 C48 C36 -0.4(6) . . . . ?
C50 C36 C48 C47 -2.2(7) . . . . ?
C37 C36 C48 C47 123.3(5) . . . . ?
C35 C36 C48 C47 -127.7(5) . . . . ?
C50 C36 C48 C43 -180.0(4) . . . . ?
C37 C36 C48 C43 -54.5(5) . . . . ?
C35 C36 C48 C43 54.5(5) . . . . ?
C33 O5 C51 C52 167.7(6) . . . . ?
C53 O6 C52 C51 -92.2(7) . . . . ?
O5 C51 C52 O6 64.5(8) . . . . ?
C52 O6 C53 C54 -56.9(8) . . . . ?
C55 O7 C54 C53 -175.7(6) . . . . ?
O6 C53 C54 O7 -43.1(9) . . . . ?
C54 O7 C55 C56 -78.8(8) . . . . ?
C5 O8 C56 C55 175.2(5) . . . . ?
O7 C55 C56 O8 85.6(7) . . . . ?
C12 O9 C57 C58 133.9(6) . . . . ?
C59 O10 C58 C57 173.5(6) . . . . ?
O9 C57 C58 O10 61.8(8) . . . . ?
C58 O10 C59 C60 176.0(6) . . . . ?
C61 O11 C60 C59 -164.2(5) . . . . ?
O10 C59 C60 O11 -64.4(7) . . . . ?
C60 O11 C61 C62 -169.7(6) . . . . ?
C40 O12 C62 C61 172.6(5) . . . . ?
O11 C61 C62 O12 -60.9(7) . . . . ?
C11 O16 C63 C64 -160.8(5) . . . . ?
C65 O15 C64 C63 173.6(4) . . . . ?
O16 C63 C64 O15 -63.5(5) . . . . ?
C64 O15 C65 C66 166.1(4) . . . . ?
C67 O14 C66 C65 -175.7(4) . . . . ?
O15 C65 C66 O14 -66.2(5) . . . . ?
C66 O14 C67 C68 -101.9(6) . . . . ?
C39 O13 C68 C67 177.6(4) . . . . ?
O14 C67 C68 O13 68.9(6) . . . . ?
N1 C69 C70 C71 1.2(9) . . . . ?
C69 C70 C71 C72 0.2(8) . . . . ?
C69 C70 C71 C76' -179.1(5) . . . . ?
C69 C70 C71 C76 173.7(5) . . . . ?
C70 C71 C72 C73 -1.2(7) . . . . ?
C76' C71 C72 C73 178.0(4) . . . . ?
C76 C71 C72 C73 -175.4(5) . . . . ?
C71 C72 C73 N1 1.0(7) . . . . ?
N1 C79 C80 N3 -64.2(6) . . . . ?
N2 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C74 C75 C76 C71 180.0(3) . . . . ?
C72 C71 C76 C75 142.2(5) . . . . ?
C70 C71 C76 C75 -31.4(7) . . . . ?
C76' C71 C76 C75 -78(3) . . . . ?
C72 C71 C76 C77 -37.8(6) . . . . ?
C70 C71 C76 C77 148.6(6) . . . . ?
C76' C71 C76 C77 102(3) . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C71 C76 C77 C78 -180.0(3) . . . . ?
C76 C77 C78 N2 0.0 . . . . ?
C77 C78 N2 C74 0.0 . . . . ?
C77 C78 N2 C83 -179.9(3) . . . . ?
C75 C74 N2 C78 0.0 . . . . ?
C75 C74 N2 C83 179.9(3) . . . . ?
C78 N2 C83 C84 75.2(9) . . . . ?
C74 N2 C83 C84 -104.7(8) . . . . ?
O18" C85 N4 C84 -81(2) . . . . ?
O18 C85 N4 C84 25.9(13) . . . . ?
C86" C85 N4 C84 70(2) . . . . ?
C86 C85 N4 C84 -153.9(13) . . . . ?
C85 N4 C84 C83 -109.4(12) . . . . ?
N2 C83 C84 N4 82.7(11) . . . . ?
O18" C85 O18 C86" -164(3) . . . . ?
N4 C85 O18 C86" 72(3) . . . . ?
C86 C85 O18 C86" -108(3) . . . . ?
N4 C85 O18 O18" -124.1(15) . . . . ?
C86" C85 O18 O18" 164(3) . . . . ?
C86 C85 O18 O18" 55.8(15) . . . . ?
O18 C85 C86 O18" -68.2(15) . . . . ?
N4 C85 C86 O18" 111.7(15) . . . . ?
C86" C85 C86 O18" -122(3) . . . . ?
O18 C85 O18" C86 125.3(10) . . . . ?
N4 C85 O18" C86 -108.4(13) . . . . ?
C86" C85 O18" C86 110(3) . . . . ?
N4 C85 O18" O18 126.4(13) . . . . ?
C86" C85 O18" O18 -15(3) . . . . ?
C86 C85 O18" O18 -125.3(10) . . . . ?
C85 C86 O18" O18 37.2(6) . . . . ?
C86" O18 O18" C85 19(3) . . . . ?
C86" O18 O18" C86 -31(4) . . . . ?
C85 O18 O18" C86 -50.4(11) . . . . ?
O18" O18 C86" C85 -14(2) . . . . ?
O18" C85 C86" O18 21(4) . . . . ?
N4 C85 C86" O18 -125.8(18) . . . . ?
C86 C85 C86" O18 101(2) . . . . ?
N2' C74' C75' C76' 0.0 . . . . ?
C74' C75' C76' C77' 0.0 . . . . ?
C74' C75' C76' C71 -179.1(3) . . . . ?
C72 C71 C76' C75' 173.3(5) . . . . ?
C70 C71 C76' C75' -7.5(6) . . . . ?
C76 C71 C76' C75' 130(3) . . . . ?
C72 C71 C76' C77' -5.8(5) . . . . ?
C70 C71 C76' C77' 173.4(5) . . . . ?
C76 C71 C76' C77' -49(3) . . . . ?
C75' C76' C77' C78' 0.0 . . . . ?
C71 C76' C77' C78' 179.1(3) . . . . ?
C76' C77' C78' N2' 0.0 . . . . ?
C77' C78' N2' C74' 0.0 . . . . ?
C77' C78' N2' C83' -178.8(3) . . . . ?
C75' C74' N2' C78' 0.0 . . . . ?
C75' C74' N2' C83' 178.8(3) . . . . ?
C78' N2' C83' C84' 98.3(7) . . . . ?
C74' N2' C83' C84' -80.5(8) . . . . ?
N2' C83' C84' N4' 56.3(12) . . . . ?
O18' C85' N4' C84' 177.4(16) . . . . ?
C86' C85' N4' C84' -2.5(16) . . . . ?
C83' C84' N4' C85' -93.1(17) . . . . ?
C70 C69 N1 C73 -1.5(8) . . . . ?
C70 C69 N1 C79 -178.1(5) . . . . ?
C72 C73 N1 C69 0.4(7) . . . . ?
C72 C73 N1 C79 177.2(5) . . . . ?
C80 C79 N1 C69 103.0(6) . . . . ?
C80 C79 N1 C73 -73.8(6) . . . . ?
O17 C81 N3 C80 8.0(9) . . . . ?
C82 C81 N3 C80 -172.9(6) . . . . ?
C79 C80 N3 C81 -89.5(7) . . . . ?
