#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:10:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178460 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/81/4028115.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_4028115
loop_
_publ_author_name
'Ying Han'
'Jing Cao'
'Peng-Fei Li'
'Qian-Shou Zong'
'Jian-Min Zhao'
'Jia-Bin Guo'
'Jun-Feng Xiang'
'Chuan-Feng Chen'
_publ_section_title
;
 Complexation of Triptycene-Derived Macrotricyclic Polyether with Paraquat
 Derivatives, Diquat, and a 2,7-Diazapyrenium Salt: Guest-Induced
 Conformational Changes of the Host
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3235
_journal_page_last               3242
_journal_paper_doi               10.1021/jo400148b
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety
;
2(C38 H41.89718 O10), 2(C6 H7 N), 2(F4.3176 P), 3.59324(H), 3.36492(F)
;
_chemical_formula_sum            'C96 H122 F12 N2 O22 P2'
_chemical_formula_weight         1945.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.491(2)
_cell_angle_beta                 101.542(2)
_cell_angle_gamma                108.119(2)
_cell_formula_units_Z            1
_cell_length_a                   13.7223(14)
_cell_length_b                   14.0686(14)
_cell_length_c                   14.3950(14)
_cell_measurement_reflns_used    4877
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.36
_cell_volume                     2469.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program. 
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program. 
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12616
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.518804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS v.2.10 (Bruker,2003) was used for absorption correction.
 R(int) was 0.0572 before and 0.0155 after correction.
 The Ratio of minimum to maximum transmission is 0.518804.
 The λ/2 correction factor is 0.0015
;
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         8644
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0919P)²+1.9789P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                5769
_reflns_number_total             8644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo400148b_si_003.cif
_cod_data_source_block           50601C
_cod_database_code               4028115
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
O1 O 0.9279(2) 0.1958(2) 0.76908(18) 0.0713(8) Uani 1 1 d . . .
O2 O 1.0642(2) 0.1862(2) 0.94254(19) 0.0669(7) Uani 1 1 d D A .
O3 O 0.9562(2) 0.2554(2) 1.0799(3) 0.0863(9) Uani 1 1 d D . .
O4 O 0.73275(19) 0.13802(19) 0.95093(17) 0.0580(7) Uani 1 1 d . A .
O5 O 0.50853(16) 0.03212(17) 0.88149(17) 0.0484(6) Uani 1 1 d . . .
O6 O 0.81081(18) 0.31809(19) 0.76954(16) 0.0531(6) Uani 1 1 d . . .
O7 O 0.8298(2) 0.46356(19) 0.9598(2) 0.0641(7) Uani 1 1 d . B .
O8 O 0.6656(3) 0.4388(3) 1.0542(3) 0.1136(13) Uani 1 1 d D . .
O9 O 0.4378(3) 0.3322(2) 1.0052(3) 0.1059(13) Uani 1 1 d D . .
O10 O 0.37365(18) 0.12289(17) 0.88754(18) 0.0537(6) Uani 1 1 d . . .
C1 C 0.8972(2) 0.1692(3) 0.4078(2) 0.0447(8) Uani 1 1 d . . .
C2 C 0.8706(2) 0.1956(3) 0.5071(2) 0.0421(7) Uani 1 1 d . . .
C3 C 0.9134(3) 0.1748(3) 0.5926(2) 0.0505(8) Uani 1 1 d . . .
H3 H 0.9571 0.1358 0.5914 0.061 Uiso 1 1 calc R . .
C4 C 0.8910(3) 0.2122(3) 0.6803(2) 0.0496(8) Uani 1 1 d . . .
C5 C 0.8283(3) 0.2732(2) 0.6821(2) 0.0432(7) Uani 1 1 d . . .
C6 C 0.7807(2) 0.2891(2) 0.5949(2) 0.0400(7) Uani 1 1 d . . .
H6 H 0.7352 0.3261 0.5954 0.048 Uiso 1 1 calc R . .
C7 C 0.8014(2) 0.2497(2) 0.5073(2) 0.0386(7) Uani 1 1 d . . .
C8 C 0.7621(2) 0.2688(2) 0.4077(2) 0.0394(7) Uani 1 1 d . . .
C9 C 0.7173(2) 0.1611(2) 0.3294(2) 0.0377(7) Uani 1 1 d . . .
C10 C 0.6162(2) 0.1156(2) 0.2607(2) 0.0387(7) Uani 1 1 d . . .
H10 H 0.5679 0.1495 0.2619 0.046 Uiso 1 1 calc R . .
C11 C 0.5878(2) 0.0193(2) 0.1904(2) 0.0387(7) Uani 1 1 d . . .
C12 C 0.6605(2) -0.0316(2) 0.1885(2) 0.0399(7) Uani 1 1 d . . .
C13 C 0.7600(2) 0.0129(2) 0.2590(2) 0.0419(7) Uani 1 1 d . . .
H13 H 0.8079 -0.0216 0.2591 0.050 Uiso 1 1 calc R . .
C14 C 0.7882(2) 0.1088(2) 0.3291(2) 0.0402(7) Uani 1 1 d . . .
C15 C 0.9382(3) 0.2759(3) 0.3887(2) 0.0485(8) Uani 1 1 d . . .
C16 C 0.8670(3) 0.3286(3) 0.3882(2) 0.0459(8) Uani 1 1 d . . .
C17 C 0.8940(3) 0.4263(3) 0.3734(3) 0.0592(10) Uani 1 1 d . . .
H17 H 0.8462 0.4608 0.3729 0.071 Uiso 1 1 calc R . .
C18 C 0.9930(4) 0.4724(4) 0.3593(3) 0.0764(13) Uani 1 1 d . . .
H18 H 1.0120 0.5384 0.3500 0.092 Uiso 1 1 calc R . .
C19 C 1.0625(4) 0.4209(4) 0.3591(3) 0.0836(16) Uani 1 1 d . . .
H19 H 1.1284 0.4523 0.3490 0.100 Uiso 1 1 calc R . .
C20 C 1.0368(3) 0.3223(3) 0.3736(3) 0.0646(11) Uani 1 1 d . . .
H20 H 1.0848 0.2880 0.3731 0.077 Uiso 1 1 calc R . .
C21 C 0.9737(3) 0.1111(3) 0.4075(3) 0.0627(10) Uani 1 1 d . . .
H21A H 0.9878 0.0987 0.3442 0.094 Uiso 1 1 calc R . .
H21B H 0.9421 0.0452 0.4193 0.094 Uiso 1 1 calc R . .
H21C H 1.0396 0.1525 0.4589 0.094 Uiso 1 1 calc R . .
C22 C 0.6835(3) 0.3257(3) 0.4076(3) 0.0513(8) Uani 1 1 d . . .
H22A H 0.6627 0.3350 0.3435 0.077 Uiso 1 1 calc R . .
H22B H 0.7172 0.3929 0.4572 0.077 Uiso 1 1 calc R . .
H22C H 0.6212 0.2848 0.4221 0.077 Uiso 1 1 calc R . .
C23 C 0.9758(4) 0.1203(3) 0.7692(3) 0.0654(10) Uani 1 1 d . . .
H23A H 1.0460 0.1464 0.7594 0.078 Uiso 1 1 calc R . .
H23B H 0.9320 0.0563 0.7158 0.078 Uiso 1 1 calc R . .
C24 C 0.9852(3) 0.0990(3) 0.8679(3) 0.0678(11) Uani 1 1 d . . .
H24A H 0.9170 0.0850 0.8825 0.081 Uiso 1 1 calc R . .
H24B H 1.0040 0.0377 0.8656 0.081 Uiso 1 1 calc R . .
C25 C 1.0777(3) 0.1732(4) 1.0390(3) 0.0764(13) Uani 1 1 d D . .
H25A H 1.1389 0.2312 1.0845 0.092 Uiso 0.868(10) 1 d PR A 1
H25B H 1.0924 0.1105 1.0370 0.092 Uiso 0.868(10) 1 d PR A 1
H25C H 1.1517 0.1843 1.0652 0.092 Uiso 0.132(10) 1 d PR A 2
H25D H 1.0367 0.1016 1.0317 0.092 Uiso 0.132(10) 1 d PR A 2
C26 C 0.9811(4) 0.1663(4) 1.0785(4) 0.0702(17) Uiso 0.868(10) 1 d PD A 1
H26A H 0.9201 0.1044 1.0365 0.084 Uiso 0.868(10) 1 calc PR A 1
H26B H 0.9969 0.1601 1.1452 0.084 Uiso 0.868(10) 1 calc PR A 1
C26' C 1.0487(14) 0.2391(18) 1.1131(7) 0.049(9) Uiso 0.132(10) 1 d PD A 2
H26C H 1.0419 0.2075 1.1663 0.059 Uiso 0.132(10) 1 calc PR A 2
H26D H 1.1071 0.3067 1.1414 0.059 Uiso 0.132(10) 1 calc PR A 2
C27 C 0.8642(3) 0.2471(4) 1.1106(3) 0.0782(13) Uani 1 1 d . A .
H27A H 0.8787 0.3093 1.1642 0.094 Uiso 1 1 calc R . .
H27B H 0.8451 0.1871 1.1355 0.094 Uiso 1 1 calc R . .
C28 C 0.7736(3) 0.2348(3) 1.0271(3) 0.0705(11) Uani 1 1 d . . .
H28A H 0.7159 0.2428 1.0536 0.085 Uiso 1 1 calc R A .
H28B H 0.7967 0.2910 0.9981 0.085 Uiso 1 1 calc R . .
C29 C 0.6768(3) 0.0510(3) 0.9781(3) 0.0568(9) Uani 1 1 d . . .
H29A H 0.6545 0.0746 1.0359 0.068 Uiso 1 1 calc R A .
H29B H 0.7234 0.0139 0.9952 0.068 Uiso 1 1 calc R . .
C30 C 0.5807(3) -0.0211(3) 0.8937(3) 0.0502(8) Uani 1 1 d . A .
H30A H 0.6012 -0.0383 0.8334 0.060 Uiso 1 1 calc R . .
H30B H 0.5473 -0.0856 0.9084 0.060 Uiso 1 1 calc R . .
C31 C 0.9078(3) 0.3940(3) 0.8438(3) 0.0666(11) Uani 1 1 d . . .
H31A H 0.9643 0.4144 0.8127 0.080 Uiso 1 1 calc R . .
H31B H 0.9310 0.3629 0.8937 0.080 Uiso 1 1 calc R . .
C32 C 0.8875(3) 0.4866(3) 0.8908(3) 0.0702(12) Uani 1 1 d . . .
H32A H 0.9550 0.5448 0.9249 0.084 Uiso 1 1 calc R . .
H32B H 0.8466 0.5065 0.8406 0.084 Uiso 1 1 calc R . .
C33 C 0.8025(4) 0.5464(3) 1.0044(4) 0.0926(16) Uani 1 1 d . . .
H33 H 0.8092 0.6060 0.9843 0.111 Uiso 1 1 calc R B .
C34 C 0.7622(5) 0.5259(4) 1.0869(5) 0.109(2) Uani 1 1 d U B .
H34 H 0.7961 0.5655 1.1530 0.131 Uiso 1 1 calc R . .
C35 C 0.6156(5) 0.4170(6) 1.1227(5) 0.081(3) Uani 0.581(8) 1 d PDU B 1
H35A H 0.5942 0.4747 1.1482 0.097 Uiso 0.581(8) 1 calc PR B 1
H35B H 0.6658 0.4122 1.1777 0.097 Uiso 0.581(8) 1 calc PR B 1
C36 C 0.5190(6) 0.3178(7) 1.0846(6) 0.098(3) Uani 0.581(8) 1 d PDU B 1
H36A H 0.4892 0.3040 1.1382 0.118 Uiso 0.581(8) 1 calc PR B 1
H36B H 0.5379 0.2592 1.0565 0.118 Uiso 0.581(8) 1 calc PR B 1
C35' C 0.5976(7) 0.4907(8) 1.0787(13) 0.129(6) Uani 0.419(8) 1 d PDU B 2
H35C H 0.5826 0.5256 1.0295 0.154 Uiso 0.419(8) 1 calc PR B 2
H35D H 0.6338 0.5439 1.1426 0.154 Uiso 0.419(8) 1 calc PR B 2
C36' C 0.4934(6) 0.4171(7) 1.0835(7) 0.078(4) Uani 0.419(8) 1 d PDU B 2
H36C H 0.5085 0.3938 1.1416 0.094 Uiso 0.419(8) 1 calc PR B 2
H36D H 0.4478 0.4567 1.0939 0.094 Uiso 0.419(8) 1 calc PR B 2
C37 C 0.3449(3) 0.2531(3) 1.0005(3) 0.0687(11) Uani 1 1 d . B .
H37A H 0.2922 0.2831 1.0132 0.082 Uiso 1 1 calc R . .
H37B H 0.3601 0.2205 1.0516 0.082 Uiso 1 1 calc R . .
C38 C 0.3000(3) 0.1724(3) 0.9020(3) 0.0578(9) Uani 1 1 d . . .
H38A H 0.2323 0.1209 0.8988 0.069 Uiso 1 1 calc R B .
H38B H 0.2873 0.2049 0.8501 0.069 Uiso 1 1 calc R . .
N1 N 0.5553(2) 0.1871(2) 0.7286(2) 0.0554(7) Uani 1 1 d . . .
C39 C 0.6111(3) 0.1256(3) 0.7191(3) 0.0534(9) Uani 1 1 d . . .
H39 H 0.6651 0.1324 0.7737 0.064 Uiso 1 1 calc R . .
C40 C 0.5911(3) 0.0527(3) 0.6313(3) 0.0521(8) Uani 1 1 d . . .
H40 H 0.6317 0.0107 0.6269 0.063 Uiso 1 1 calc R . .
C41 C 0.5116(3) 0.0399(3) 0.5485(3) 0.0580(9) Uani 1 1 d . . .
C42 C 0.4561(5) 0.1060(5) 0.5611(4) 0.118(2) Uani 1 1 d . . .
H42 H 0.4015 0.1007 0.5079 0.142 Uiso 1 1 calc R . .
C43 C 0.4797(5) 0.1790(5) 0.6502(4) 0.105(2) Uani 1 1 d . . .
H43 H 0.4422 0.2238 0.6561 0.126 Uiso 1 1 calc R . .
O11 O 0.4153(4) 0.3880(3) 0.6620(3) 0.1141(13) Uani 1 1 d D . .
C44 C 0.5784(3) 0.2659(3) 0.8253(3) 0.0671(11) Uani 1 1 d . . .
H44A H 0.5356 0.3077 0.8175 0.101 Uiso 1 1 calc R . .
H44B H 0.6528 0.3102 0.8474 0.101 Uiso 1 1 calc R . .
H44C H 0.5617 0.2307 0.8735 0.101 Uiso 1 1 calc R . .
C45 C 0.2350(6) 0.2876(8) 0.6459(6) 0.159(3) Uani 1 1 d . . .
H45A H 0.2338 0.2232 0.6051 0.238 Uiso 1 1 calc R C .
H45B H 0.1639 0.2883 0.6328 0.238 Uiso 1 1 calc R . .
H45C H 0.2614 0.2933 0.7146 0.238 Uiso 1 1 calc R . .
C46 C 0.3052(7) 0.3760(7) 0.6231(5) 0.136(3) Uani 1 1 d . C .
H46A H 0.2877 0.3637 0.5518 0.163 Uiso 1 1 calc R . .
H46B H 0.2948 0.4396 0.6528 0.163 Uiso 1 1 calc R . .
C47 C 0.496(4) 0.4796(19) 0.658(6) 0.44(7) Uani 0.38(4) 1 d PD C 1
H47A H 0.5227 0.5324 0.7226 0.527 Uiso 0.38(4) 1 calc PR C 1
H47B H 0.4643 0.5080 0.6097 0.527 Uiso 0.38(4) 1 calc PR C 1
C48 C 0.587(2) 0.452(3) 0.630(4) 0.149(12) Uani 0.38(4) 1 d PD C 1
H48A H 0.6398 0.4598 0.6892 0.223 Uiso 0.38(4) 1 calc PR C 1
H48B H 0.6201 0.4991 0.5958 0.223 Uiso 0.38(4) 1 calc PR C 1
H48C H 0.5602 0.3815 0.5877 0.223 Uiso 0.38(4) 1 calc PR C 1
C47' C 0.4923(9) 0.4667(10) 0.6360(11) 0.115(7) Uani 0.62(4) 1 d PD C 2
H47C H 0.4819 0.5327 0.6537 0.138 Uiso 0.62(4) 1 calc PR C 2
H47D H 0.4824 0.4452 0.5650 0.138 Uiso 0.62(4) 1 calc PR C 2
C48' C 0.6052(8) 0.480(2) 0.692(3) 0.172(11) Uani 0.62(4) 1 d PD C 2
H48D H 0.6562 0.5219 0.6655 0.259 Uiso 0.62(4) 1 calc PR C 2
H48E H 0.6107 0.4130 0.6841 0.259 Uiso 0.62(4) 1 calc PR C 2
H48F H 0.6196 0.5152 0.7612 0.259 Uiso 0.62(4) 1 calc PR C 2
P1 P 0.29324(11) 0.18643(11) 0.31380(9) 0.0806(4) Uani 1 1 d D . .
F1 F 0.1677(5) 0.1563(8) 0.2639(6) 0.100(3) Uani 0.502(4) 1 d PDU D 1
F2 F 0.3016(8) 0.2934(5) 0.3746(6) 0.123(3) Uani 0.502(4) 1 d PDU D 1
F3 F 0.3182(9) 0.2200(9) 0.2275(7) 0.142(4) Uani 0.502(4) 1 d PDU D 1
F4 F 0.2705(5) 0.0651(4) 0.2587(7) 0.101(2) Uani 0.502(4) 1 d PDU D 1
F5 F 0.2588(6) 0.1423(7) 0.4037(6) 0.111(3) Uani 0.502(4) 1 d PDU D 1
F6 F 0.4077(4) 0.1981(8) 0.3636(7) 0.132(3) Uani 0.502(4) 1 d PDU D 1
F1' F 0.2155(12) 0.2415(14) 0.2961(12) 0.201(9) Uani 0.314(7) 1 d PDU D 2
F2' F 0.3707(11) 0.2856(8) 0.4083(7) 0.140(5) Uani 0.314(7) 1 d PDU D 2
F3' F 0.3633(12) 0.2553(10) 0.2532(9) 0.159(8) Uani 0.314(7) 1 d PDU D 2
F4' F 0.2375(9) 0.1002(9) 0.2143(8) 0.131(5) Uani 0.314(7) 1 d PDU D 2
F5' F 0.2404(12) 0.1286(12) 0.3762(11) 0.194(12) Uani 0.314(7) 1 d PDU D 2
F6' F 0.3890(9) 0.1450(10) 0.3305(9) 0.112(5) Uani 0.314(7) 1 d PDU D 2
F1" F 0.4150(7) 0.2287(17) 0.3323(16) 0.28(3) Uani 0.184(7) 1 d PDU D 3
F2" F 0.2890(17) 0.2942(9) 0.3019(17) 0.157(11) Uani 0.184(7) 1 d PDU D 3
F3" F 0.3018(17) 0.2220(19) 0.4241(7) 0.187(13) Uani 0.184(7) 1 d PDU D 3
F4" F 0.2891(16) 0.0767(10) 0.3167(15) 0.133(10) Uani 0.184(7) 1 d PDU D 3
F5" F 0.2774(14) 0.1496(16) 0.1967(7) 0.087(6) Uani 0.184(7) 1 d PDU D 3
F6" F 0.1657(7) 0.1441(15) 0.2876(14) 0.086(8) Uani 0.184(7) 1 d PDU D 3
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
O1 C4 C3 125.1(3) . .
O1 C4 C5 115.4(3) . .
O1 C23 H23A 110.1 . .
O1 C23 H23B 110.1 . .
O1 C23 C24 107.8(3) . .
O2 C24 C23 109.6(3) . .
O2 C24 H24A 109.8 . .
O2 C24 H24B 109.8 . .
O2 C25 H25A 108.8 . .
O2 C25 H25B 108.3 . .
O2 C25 H25C 107.2 . .
O2 C25 H25D 107.8 . .
O2 C25 C26 114.2(3) . .
O2 C25 C26' 118.7(7) . .
O3 C26 C25 110.3(4) . .
O3 C26 H25D 143.3 . .
O3 C26 H26A 109.6 . .
O3 C26 H26B 109.6 . .
O3 C26' C25 116.1(8) . .
O3 C26' H25A 141.4 . .
O3 C26' H26C 108.3 . .
O3 C26' H26D 108.3 . .
O3 C27 H27A 109.5 . .
O3 C27 H27B 109.5 . .
O3 C27 C28 110.9(4) . .
O4 C28 C27 115.1(4) . .
O4 C28 H28A 108.5 . .
O4 C28 H28B 108.5 . .
O4 C29 H29A 109.7 . .
O4 C29 H29B 109.7 . .
O4 C29 C30 109.9(3) . .
O5 C11 C10 124.9(3) 2_656 .
O5 C11 C12 114.9(3) 2_656 .
O5 C30 C29 107.1(3) . .
O5 C30 H30A 110.3 . .
O5 C30 H30B 110.3 . .
O6 C5 C4 121.2(3) . .
O6 C5 C6 118.7(3) . .
O6 C31 H31A 109.7 . .
O6 C31 H31B 109.7 . .
O6 C31 C32 109.8(3) . .
O7 C32 C31 109.5(3) . .
O7 C32 H32A 109.8 . .
O7 C32 H32B 109.8 . .
O7 C33 H33 124.9 . .
O7 C33 C34 110.2(4) . .
O8 C34 C33 111.5(5) . .
O8 C34 H34 124.3 . .
O8 C35 H35A 108.7 . .
O8 C35 H35B 108.7 . .
O8 C35 C36 114.1(6) . .
O8 C35' H35C 109.1 . .
O8 C35' H35D 109.1 . .
O8 C35' C36' 112.5(8) . .
O9 C36 H36A 110.3 . .
O9 C36 H36B 110.3 . .
O9 C36' C35' 117.3(8) . .
O9 C36' H36C 108.0 . .
O9 C36' H36D 108.0 . .
O9 C37 H37A 109.3 . .
O9 C37 H37B 109.3 . .
O9 C37 C38 111.5(4) . .
O10 C12 C11 115.1(3) 2_656 .
O10 C12 C13 125.1(3) 2_656 .
O10 C38 C37 109.0(3) . .
O10 C38 H38A 109.9 . .
O10 C38 H38B 109.9 . .
C1 C21 H21A 109.5 . .
C1 C21 H21B 109.5 . .
C1 C21 H21C 109.5 . .
C2 C3 H3 120.0 . .
C2 C3 C4 120.0(3) . .
C2 C7 C8 114.5(3) . .
C3 C2 C1 125.8(3) . .
C3 C2 C7 120.3(3) . .
C4 O1 C23 118.4(3) . .
C4 C3 H3 120.0 . .
C4 C5 C6 120.2(3) . .
C5 O6 C31 113.4(2) . .
C5 C4 C3 119.5(3) . .
C5 C6 H6 120.1 . .
C6 C7 C2 119.9(3) . .
C6 C7 C8 125.4(3) . .
C7 C2 C1 113.8(3) . .
C7 C6 C5 119.8(3) . .
C7 C6 H6 120.1 . .
C7 C8 C16 103.0(2) . .
C8 C22 H22A 109.5 . .
C8 C22 H22B 109.5 . .
C8 C22 H22C 109.5 . .
C9 C8 C7 105.6(2) . .
C9 C8 C16 104.7(2) . .
C9 C10 H10 120.1 . .
C9 C14 C1 114.1(3) . .
C10 C9 C8 125.8(3) . .
C10 C11 C12 120.1(3) . .
C11 O5 C30 118.3(2) 2_656 .
C11 C10 C9 119.8(3) . .
C11 C10 H10 120.1 . .
C12 O10 C38 118.6(3) 2_656 .
C12 C13 H13 120.0 . .
C13 C12 C11 119.7(3) . .
C13 C14 C1 125.4(3) . .
C13 C14 C9 120.4(3) . .
C14 C1 C2 105.0(2) . .
C14 C1 C15 104.6(3) . .
C14 C9 C8 114.4(3) . .
C14 C9 C10 119.9(3) . .
C14 C13 C12 120.0(3) . .
C14 C13 H13 120.0 . .
C15 C1 C2 103.6(3) . .
C15 C16 C8 113.7(3) . .
C15 C20 C19 119.0(4) . .
C15 C20 H20 120.5 . .
C16 C15 C1 114.3(3) . .
C16 C17 H17 120.2 . .
C16 C17 C18 119.5(4) . .
C17 C16 C8 125.7(3) . .
C17 C16 C15 120.7(3) . .
C17 C18 H18 120.0 . .
C18 C17 H17 120.2 . .
C18 C19 H19 119.3 . .
C18 C19 C20 121.3(4) . .
C19 C18 C17 120.0(4) . .
C19 C18 H18 120.0 . .
C19 C20 H20 120.5 . .
C20 C15 C1 126.3(4) . .
C20 C15 C16 119.4(4) . .
C20 C19 H19 119.3 . .
C21 C1 C2 114.1(3) . .
C21 C1 C14 113.8(3) . .
C21 C1 C15 114.6(3) . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C22 C8 C7 114.2(3) . .
C22 C8 C9 114.0(3) . .
C22 C8 C16 114.2(3) . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C23 C24 H24A 109.8 . .
C23 C24 H24B 109.8 . .
H23A C23 H23B 108.5 . .
C24 O2 C25 113.4(3) . .
C24 C23 H23A 110.1 . .
C24 C23 H23B 110.1 . .
H24A C24 H24B 108.2 . .
C25 C26 H25D 37.0 . .
C25 C26 H26A 109.6 . .
C25 C26 H26B 109.6 . .
C25 C26' H25A 39.1 . .
C25 C26' H26C 108.3 . .
C25 C26' H26D 108.3 . .
H25A C25 H25B 107.8 . .
H25A C25 H25C 45.7 . .
H25A C25 H25D 139.9 . .
H25A C26' H26C 108.4 . .
H25A C26' H26D 71.2 . .
H25B C25 H25C 65.0 . .
H25B C25 H25D 44.0 . .
H25C C25 H25D 107.2 . .
H25D C26 H26A 79.5 . .
H25D C26 H26B 100.3 . .
C26 O3 C27 110.7(4) . .
C26 C25 H25A 108.6 . .
C26 C25 H25B 109.1 . .
C26 C25 H25C 137.4 . .
C26 C25 H25D 69.7 . .
H26A C26 H26B 108.1 . .
C26' O3 C26 45.8(10) . .
C26' O3 C27 135.4(8) . .
C26' C25 H25A 67.7 . .
C26' C25 H25B 131.7 . .
C26' C25 H25C 107.9 . .
C26' C25 H25D 107.5 . .
C26' C25 C26 42.2(9) . .
H26C C26' H26D 107.4 . .
C27 C28 H28A 108.5 . .
C27 C28 H28B 108.5 . .
H27A C27 H27B 108.1 . .
C28 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
H28A C28 H28B 107.5 . .
C29 O4 C28 114.6(3) . .
C29 C30 H30A 110.3 . .
C29 C30 H30B 110.3 . .
H29A C29 H29B 108.2 . .
C30 C29 H29A 109.7 . .
C30 C29 H29B 109.7 . .
H30A C30 H30B 108.5 . .
C31 C32 H32A 109.8 . .
C31 C32 H32B 109.8 . .
H31A C31 H31B 108.2 . .
C32 C31 H31A 109.7 . .
C32 C31 H31B 109.7 . .
H32A C32 H32B 108.2 . .
C33 O7 C32 113.1(3) . .
C33 C34 H34 124.3 . .
C34 O8 C35' 98.6(5) . .
C34 C33 H33 124.9 . .
C35 O8 C34 117.1(5) . .
C35 O8 C35' 60.4(7) . .
C35 C36 O9 107.2(6) . .
C35 C36 H36A 110.3 . .
C35 C36 H36B 110.3 . .
H35A C35 H35B 107.6 . .
C36 C35 H35A 108.7 . .
C36 C35 H35B 108.7 . .
H36A C36 H36B 108.5 . .
C35' C36' H36C 108.0 . .
C35' C36' H36D 108.0 . .
H35C C35' H35D 107.8 . .
C36' O9 C36 65.0(6) . .
C36' O9 C37 124.7(5) . .
C36' C35' H35C 109.1 . .
C36' C35' H35D 109.1 . .
H36C C36' H36D 107.2 . .
C37 O9 C36 100.6(4) . .
C37 C38 H38A 109.9 . .
C37 C38 H38B 109.9 . .
H37A C37 H37B 108.0 . .
C38 C37 H37A 109.3 . .
C38 C37 H37B 109.3 . .
H38A C38 H38B 108.3 . .
N1 C39 H39 119.3 . .
N1 C39 C40 121.4(3) . .
N1 C43 C42 121.1(4) . .
N1 C43 H43 119.4 . .
N1 C44 H44A 109.5 . .
N1 C44 H44B 109.5 . .
N1 C44 H44C 109.5 . .
C39 N1 C43 119.3(4) . .
C39 N1 C44 120.4(3) . .
C39 C40 H40 119.4 . .
C39 C40 C41 121.2(3) . .
C40 C39 H39 119.3 . .
C40 C41 C41 122.0(4) . 2_656
C41 C40 H40 119.4 . .
C41 C42 H42 119.4 . .
C42 C41 C40 115.6(4) . .
C42 C41 C41 122.4(4) . 2_656
C42 C43 H43 119.4 . .
C43 N1 C44 120.2(4) . .
C43 C42 C41 121.3(4) . .
C43 C42 H42 119.4 . .
O11 C46 C45 109.3(6) . .
O11 C46 H46A 109.8 . .
O11 C46 H46B 109.8 . .
O11 C47 H47A 109.6 . .
O11 C47 H47B 109.6 . .
O11 C47 C48 110.2(11) . .
O11 C47' H47C 109.9 . .
O11 C47' H47D 109.9 . .
O11 C47' C48' 109.1(8) . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C45 C46 H46A 109.8 . .
C45 C46 H46B 109.8 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C46 O11 C47' 114.7(7) . .
C46 C45 H45A 109.5 . .
C46 C45 H45B 109.5 . .
C46 C45 H45C 109.5 . .
H46A C46 H46B 108.3 . .
C47 O11 C46 117(3) . .
C47 O11 C47' 13(3) . .
H47A C47 H47B 108.1 . .
C48 C47 H47A 109.6 . .
C48 C47 H47B 109.6 . .
C47' C48' H48D 109.5 . .
C47' C48' H48E 109.5 . .
C47' C48' H48F 109.5 . .
H47C C47' H47D 108.3 . .
C48' C47' H47C 109.9 . .
C48' C47' H47D 109.9 . .
H48D C48' H48E 109.5 . .
H48D C48' H48F 109.5 . .
H48E C48' H48F 109.5 . .
F2 P1 F6 96.0(4) . .
F2 P1 F4' 144.6(5) . .
F2 P1 F6' 122.8(5) . .
F2 P1 F1" 89.5(10) . .
F2 P1 F2" 38.7(8) . .
F2 P1 F3" 52.6(8) . .
F2 P1 F4" 145.2(7) . .
F2 P1 F6" 90.8(9) . .
F3 P1 F2 95.8(4) . .
F3 P1 F6 95.3(5) . .
F3 P1 F1' 80.4(8) . .
F3 P1 F4' 66.3(6) . .
F3 P1 F6' 93.1(7) . .
F3 P1 F1" 70.9(9) . .
F3 P1 F2" 59.8(8) . .
F3 P1 F3" 145.7(9) . .
F3 P1 F4" 117.8(8) . .
F3 P1 F6" 105.2(8) . .
F6 P1 F6' 26.8(4) . .
F6 P1 F1" 26.0(10) . .
F6 P1 F2" 111.1(9) . .
F6 P1 F4" 73.3(8) . .
F6 P1 F6" 157.6(8) . .
F1' P1 F2 52.0(6) . .
F1' P1 F6 146.5(7) . .
F1' P1 F4' 93.7(5) . .
F1' P1 F6' 170.6(7) . .
F1' P1 F1" 129.1(9) . .
F1' P1 F2" 38.6(9) . .
F1' P1 F3" 87.5(10) . .
F1' P1 F4" 138.0(9) . .
F1' P1 F6" 49.0(9) . .
F4' P1 F6 115.1(6) . .
F4' P1 F6' 89.7(5) . .
F4' P1 F1" 110.8(9) . .
F4' P1 F2" 110.0(9) . .
F4' P1 F4" 65.1(8) . .
F4' P1 F6" 67.0(8) . .
F5' P1 F2 94.7(8) . .
F5' P1 F3 162.8(7) . .
F5' P1 F6 97.0(8) . .
F5' P1 F1' 95.6(6) . .
F5' P1 F4' 97.6(6) . .
F5' P1 F6' 92.6(6) . .
F5' P1 F1" 122.7(9) . .
F5' P1 F2" 125.4(10) . .
F5' P1 F3" 49.6(10) . .
F5' P1 F4" 55.4(9) . .
F5' P1 F6" 61.1(8) . .
F6' P1 F6" 140.1(8) . .
F1" P1 F6' 41.7(9) . .
F1" P1 F2" 90.5(6) . .
F1" P1 F4" 92.9(6) . .
F1" P1 F6" 176.1(8) . .
F2" P1 F6' 132.0(8) . .
F2" P1 F6" 87.4(6) . .
F3" P1 F6 77.5(9) . .
F3" P1 F4' 147.1(9) . .
F3" P1 F6' 94.4(9) . .
F3" P1 F1" 93.3(6) . .
F3" P1 F2" 91.2(6) . .
F3" P1 F4" 92.5(6) . .
F3" P1 F6" 90.0(6) . .
F4" P1 F6' 51.2(8) . .
F4" P1 F2" 174.8(7) . .
F4" P1 F6" 89.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C4 1.373(4) .
O1 C23 1.411(4) .
O2 C24 1.404(5) .
O2 C25 1.423(4) .
O3 C26 1.395(5) .
O3 C26' 1.371(10) .
O3 C27 1.398(5) .
O4 C28 1.416(5) .
O4 C29 1.409(4) .
O5 C11 1.369(4) 2_656
O5 C30 1.421(4) .
O6 C5 1.382(4) .
O6 C31 1.451(4) .
O7 C32 1.418(5) .
O7 C33 1.398(5) .
O8 C34 1.403(6) .
O8 C35 1.345(7) .
O8 C35' 1.405(9) .
O9 C36 1.523(8) .
O9 C36' 1.337(7) .
O9 C37 1.386(5) .
O10 C12 1.371(4) 2_656
O10 C38 1.418(4) .
C1 C2 1.542(4) .
C1 C14 1.536(4) .
C1 C15 1.537(5) .
C1 C21 1.518(5) .
C2 C3 1.385(5) .
C2 C7 1.389(4) .
C3 H3 0.9300 .
C3 C4 1.391(5) .
C4 C5 1.391(5) .
C5 C6 1.392(4) .
C6 H6 0.9300 .
C6 C7 1.385(4) .
C7 C8 1.538(4) .
C8 C9 1.533(4) .
C8 C16 1.540(4) .
C8 C22 1.530(4) .
C9 C10 1.392(4) .
C9 C14 1.390(4) .
C10 H10 0.9300 .
C10 C11 1.390(4) .
C11 O5 1.369(4) 2_656
C11 C12 1.399(4) .
C12 O10 1.371(4) 2_656
C12 C13 1.388(4) .
C13 H13 0.9300 .
C13 C14 1.385(4) .
C15 C16 1.398(5) .
C15 C20 1.390(5) .
C16 C17 1.383(5) .
C17 H17 0.9300 .
C17 C18 1.387(6) .
C18 H18 0.9300 .
C18 C19 1.366(7) .
C19 H19 0.9300 .
C19 C20 1.394(7) .
C20 H20 0.9300 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C24 1.504(5) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C25 H25D 0.9600 .
C25 C26 1.528(5) .
C25 C26' 1.458(9) .
C26 H25D 1.4964 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26' H25A 1.4084 .
C26' H26C 0.9700 .
C26' H26D 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C28 1.483(6) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 C30 1.496(5) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C32 1.467(6) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33 0.9300 .
C33 C34 1.453(8) .
C34 H34 0.9300 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 C36 1.494(8) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C35' H35C 0.9700 .
C35' H35D 0.9700 .
C35' C36' 1.507(9) .
C36' H36C 0.9700 .
C36' H36D 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 C38 1.483(5) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
N1 C39 1.325(5) .
N1 C43 1.329(5) .
N1 C44 1.485(5) .
C39 H39 0.9300 .
C39 C40 1.361(5) .
C40 H40 0.9300 .
C40 C41 1.381(5) .
C41 C41 1.493(7) 2_656
C41 C42 1.380(6) .
C42 H42 0.9300 .
C42 C43 1.364(7) .
C43 H43 0.9300 .
O11 C46 1.445(8) .
O11 C47 1.430(11) .
O11 C47' 1.446(8) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C45 C46 1.462(11) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C47 C48 1.529(11) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C47' H47C 0.9700 .
C47' H47D 0.9700 .
C47' C48' 1.527(10) .
C48' H48D 0.9600 .
C48' H48E 0.9600 .
C48' H48F 0.9600 .
P1 F2 1.526(5) .
P1 F3 1.486(6) .
P1 F6 1.532(5) .
P1 F1' 1.515(8) .
P1 F4' 1.530(7) .
P1 F5' 1.484(8) .
P1 F6' 1.593(7) .
P1 F1" 1.534(9) .
P1 F2" 1.580(9) .
P1 F3" 1.527(9) .
P1 F4" 1.537(8) .
P1 F6" 1.597(8) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C4 C5 O6 3.6(5) . .
O1 C4 C5 C6 -175.7(3) . .
O1 C23 C24 O2 -71.0(4) . .
O2 C25 C26 O3 -57.2(5) . .
O2 C25 C26' O3 41(2) . .
O3 C27 C28 O4 69.1(5) . .
O4 C29 C30 O5 -67.7(4) . .
O5 C11 C12 O10 2.8(4) 2_656 2_656
O5 C11 C12 C13 -179.1(3) 2_656 .
O6 C5 C6 C7 176.6(3) . .
O6 C31 C32 O7 76.6(4) . .
O7 C33 C34 O8 -65.1(6) . .
O8 C35 C36 O9 -63.7(9) . .
O8 C35' C36' O9 -52.0(17) . .
O9 C37 C38 O10 63.9(4) . .
O10 C12 C13 C14 176.2(3) 2_656 .
C1 C2 C3 C4 173.4(3) . .
C1 C2 C7 C6 -172.4(3) . .
C1 C2 C7 C8 2.1(4) . .
C1 C15 C16 C8 0.4(4) . .
C1 C15 C16 C17 179.0(3) . .
C1 C15 C20 C19 -178.7(3) . .
C2 C1 C14 C9 54.1(3) . .
C2 C1 C14 C13 -128.9(3) . .
C2 C1 C15 C16 -55.6(3) . .
C2 C1 C15 C20 123.7(3) . .
C2 C3 C4 O1 179.4(3) . .
C2 C3 C4 C5 -2.0(5) . .
C2 C7 C8 C9 52.4(3) . .
C2 C7 C8 C16 -57.2(3) . .
C2 C7 C8 C22 178.4(3) . .
C3 C2 C7 C6 4.3(5) . .
C3 C2 C7 C8 178.9(3) . .
C3 C4 C5 O6 -175.2(3) . .
C3 C4 C5 C6 5.5(5) . .
C4 O1 C23 C24 -166.8(3) . .
C4 C5 C6 C7 -4.1(5) . .
C5 O6 C31 C32 136.8(3) . .
C5 C6 C7 C2 -0.8(4) . .
C5 C6 C7 C8 -174.7(3) . .
C6 C7 C8 C9 -133.4(3) . .
C6 C7 C8 C16 117.0(3) . .
C6 C7 C8 C22 -7.4(4) . .
C7 C2 C3 C4 -2.9(5) . .
C7 C8 C9 C10 127.6(3) . .
C7 C8 C9 C14 -53.8(3) . .
C7 C8 C16 C15 55.5(3) . .
C7 C8 C16 C17 -123.0(3) . .
C8 C9 C10 C11 176.8(3) . .
C8 C9 C14 C1 0.3(4) . .
C8 C9 C14 C13 -176.8(3) . .
C8 C16 C17 C18 178.2(3) . .
C9 C8 C16 C15 -54.7(3) . .
C9 C8 C16 C17 126.8(3) . .
C9 C10 C11 O5 -179.0(3) . 2_656
C9 C10 C11 C12 -0.1(4) . .
C10 C9 C14 C1 179.0(3) . .
C10 C9 C14 C13 1.9(4) . .
C10 C11 C12 O10 -176.3(3) . 2_656
C10 C11 C12 C13 1.8(4) . .
C11 O5 C30 C29 -178.4(3) 2_656 .
C11 C12 C13 C14 -1.7(5) . .
C12 O10 C38 C37 166.5(3) 2_656 .
C12 C13 C14 C1 -176.9(3) . .
C12 C13 C14 C9 -0.1(5) . .
C14 C1 C2 C3 128.1(3) . .
C14 C1 C2 C7 -55.4(3) . .
C14 C1 C15 C16 54.2(3) . .
C14 C1 C15 C20 -126.5(3) . .
C14 C9 C10 C11 -1.7(4) . .
C15 C1 C2 C3 -122.5(3) . .
C15 C1 C2 C7 54.1(3) . .
C15 C1 C14 C9 -54.7(3) . .
C15 C1 C14 C13 122.3(3) . .
C15 C16 C17 C18 -0.2(5) . .
C16 C8 C9 C10 -124.1(3) . .
C16 C8 C9 C14 54.5(3) . .
C16 C15 C20 C19 0.5(5) . .
C16 C17 C18 C19 0.7(6) . .
C17 C18 C19 C20 -0.5(6) . .
C18 C19 C20 C15 -0.1(6) . .
C20 C15 C16 C8 -178.9(3) . .
C20 C15 C16 C17 -0.4(5) . .
C21 C1 C2 C3 2.8(5) . .
C21 C1 C2 C7 179.4(3) . .
C21 C1 C14 C9 179.5(3) . .
C21 C1 C14 C13 -3.5(5) . .
C21 C1 C15 C16 179.5(3) . .
C21 C1 C15 C20 -1.3(5) . .
C22 C8 C9 C10 1.5(4) . .
C22 C8 C9 C14 -179.9(3) . .
C22 C8 C16 C15 179.9(3) . .
C22 C8 C16 C17 1.4(4) . .
C23 O1 C4 C3 -12.3(6) . .
C23 O1 C4 C5 169.0(3) . .
C24 O2 C25 C26 -66.3(5) . .
C24 O2 C25 C26' -113.4(11) . .
C25 O2 C24 C23 179.4(3) . .
C26 O3 C26' C25 56.1(12) . .
C26 O3 C27 C28 -110.8(4) . .
C26 C25 C26' O3 -54.0(12) . .
C26' O3 C26 C25 -49.4(7) . .
C26' O3 C27 C28 -158.0(13) . .
C26' C25 C26 O3 49.6(9) . .
C27 O3 C26 C25 176.7(4) . .
C27 O3 C26' C25 129.6(9) . .
C28 O4 C29 C30 140.3(3) . .
C29 O4 C28 C27 70.4(5) . .
C31 O6 C5 C4 63.3(4) . .
C31 O6 C5 C6 -117.4(3) . .
C32 O7 C33 C34 -169.2(4) . .
C33 O7 C32 C31 -177.0(4) . .
C34 O8 C35 C36 -174.6(6) . .
C34 O8 C35' C36' -161.7(11) . .
C35 O8 C34 C33 -174.7(6) . .
C35 O8 C35' C36' -45.4(10) . .
C36 O9 C36' C35' 89.4(10) . .
C36 O9 C37 C38 -115.7(5) . .
C35' O8 C34 C33 -113.6(9) . .
C35' O8 C35 C36 101.0(8) . .
C36' O9 C36 C35 -38.2(6) . .
C36' O9 C37 C38 177.4(7) . .
C37 O9 C36 C35 -161.7(5) . .
C37 O9 C36' C35' 175.1(8) . .
N1 C39 C40 C41 -0.1(5) . .
C39 N1 C43 C42 2.3(9) . .
C39 C40 C41 C41 -179.9(4) . 2_656
C39 C40 C41 C42 0.7(6) . .
C40 C41 C42 C43 0.2(9) . .
C41 C41 C42 C43 -179.2(6) 2_656 .
C41 C42 C43 N1 -1.7(11) . .
C43 N1 C39 C40 -1.4(6) . .
C44 N1 C39 C40 179.8(3) . .
C44 N1 C43 C42 -178.9(6) . .
C46 O11 C47 C48 -140(5) . .
C46 O11 C47' C48' 173.1(19) . .
C47 O11 C46 C45 -172(3) . .
C47 O11 C47' C48' 71(12) . .
C47' O11 C46 C45 174.3(9) . .
C47' O11 C47 C48 -56(8) . .
