#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/16/7151670.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_7151670
loop_
_publ_author_name
'Xu, Zhikai'
'Jiang, Lasheng'
'Feng, Yahui'
'Zhang, Suhui'
'Liang, Jidong'
'Pan, Shaowu'
'Yang, Yu'
'Yang, Dengke'
'Cai, Yuepeng'
_publ_section_title
;
 One-pot synthesis of donor-acceptor [2]rotaxanes based on
 cryptand-paraquat recognition motif.
;
_journal_issue                   4
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1237
_journal_page_last               1243
_journal_paper_doi               10.1039/C0OB00629G
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C72 H94 F12 N2 O11 P2'
_chemical_formula_weight         1453.43
_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                 106.807(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.677(3)
_cell_length_b                   17.347(4)
_cell_length_c                   34.994(7)
_cell_measurement_temperature    298(2)
_cell_volume                     7948(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.833
_diffrn_measured_fraction_theta_max 0.833
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.1158
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            19257
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         14336
_refine_ls_number_restraints     384
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.2465
_refine_ls_R_factor_gt           0.1151
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3135
_refine_ls_wR_factor_ref         0.4038
_reflns_number_gt                4164
_reflns_number_total             14336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0OB00629G.TXT
_cod_data_source_block           x
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C72 H94 F12 N2 O11 P2 '
_cod_database_code               7151670
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
N1 N 0.37718(17) 0.60216(13) 0.97308(6) 0.0606(8) Uani 1 1 d . . .
N2 N 0.29027(16) 0.70638(13) 0.77447(7) 0.0628(9) Uani 1 1 d . . .
C33 C 0.1968(3) 0.7122(3) 1.11947(12) 0.151(2) Uani 1 1 d U . .
H33A H 0.2091 0.6578 1.1186 0.227 Uiso 1 1 calc R . .
H33B H 0.1401 0.7208 1.1299 0.227 Uiso 1 1 calc R . .
H33C H 0.2565 0.7370 1.1363 0.227 Uiso 1 1 calc R . .
C34 C 0.1414(3) 0.8284(3) 1.08039(16) 0.163(2) Uani 1 1 d U . .
H34A H 0.0795 0.8302 1.0880 0.244 Uiso 1 1 calc R . .
H34B H 0.1306 0.8528 1.0549 0.244 Uiso 1 1 calc R . .
H34C H 0.1945 0.8550 1.1000 0.244 Uiso 1 1 calc R . .
C35 C 0.1727(2) 0.7452(2) 1.07776(10) 0.0918(11) Uani 1 1 d U . .
C36 C 0.0845(3) 0.7017(3) 1.05260(12) 0.1270(17) Uani 1 1 d U . .
H36A H 0.1028 0.6484 1.0518 0.190 Uiso 1 1 calc R . .
H36B H 0.0653 0.7224 1.0260 0.190 Uiso 1 1 calc R . .
H36C H 0.0281 0.7060 1.0636 0.190 Uiso 1 1 calc R . .
C37 C 0.2685(2) 0.73756(18) 1.06463(9) 0.0741(9) Uani 1 1 d U . .
C38 C 0.3404(2) 0.79574(19) 1.06992(9) 0.0806(10) Uani 1 1 d U . .
H38 H 0.3283 0.8417 1.0814 0.097 Uiso 1 1 calc R . .
C39 C 0.4291(2) 0.78902(19) 1.05899(10) 0.0798(10) Uani 1 1 d U . .
C40 C 0.4484(2) 0.72108(18) 1.04264(9) 0.0733(10) Uani 1 1 d U . .
H40 H 0.5086 0.7151 1.0357 0.088 Uiso 1 1 calc R . .
C41 C 0.3785(2) 0.66126(17) 1.03645(9) 0.0698(9) Uani 1 1 d U . .
C42 C 0.2897(2) 0.66954(18) 1.04771(9) 0.0707(10) Uani 1 1 d U . .
H42 H 0.2437 0.6288 1.0439 0.085 Uiso 1 1 calc R . .
C43 C 0.4777(5) 0.9177(3) 1.08906(19) 0.232(3) Uani 1 1 d U . .
H43A H 0.4481 0.9596 1.0716 0.348 Uiso 1 1 calc R . .
H43B H 0.5380 0.9354 1.1088 0.348 Uiso 1 1 calc R . .
H43C H 0.4292 0.8992 1.1020 0.348 Uiso 1 1 calc R . .
C44 C 0.5933(4) 0.8349(4) 1.10217(19) 0.244(3) Uani 1 1 d U . .
H44A H 0.6148 0.8801 1.1182 0.366 Uiso 1 1 calc R . .
H44B H 0.6491 0.8154 1.0935 0.366 Uiso 1 1 calc R . .
H44C H 0.5718 0.7962 1.1176 0.366 Uiso 1 1 calc R . .
C45 C 0.5544(4) 0.8669(3) 1.03633(16) 0.222(3) Uani 1 1 d U . .
H45A H 0.5888 0.9157 1.0405 0.333 Uiso 1 1 calc R . .
H45B H 0.5051 0.8662 1.0105 0.333 Uiso 1 1 calc R . .
H45C H 0.6033 0.8265 1.0379 0.333 Uiso 1 1 calc R . .
C46 C 0.5046(3) 0.8554(2) 1.06587(12) 0.1207(13) Uani 1 1 d U . .
C47 C 0.3991(3) 0.58890(17) 1.01704(9) 0.0768(11) Uani 1 1 d U . .
H47A H 0.3562 0.5476 1.0218 0.092 Uiso 1 1 calc R . .
H47B H 0.4699 0.5738 1.0283 0.092 Uiso 1 1 calc R . .
C48 C 0.4536(2) 0.60500(17) 0.95718(9) 0.0686(10) Uani 1 1 d U . .
H48 H 0.5196 0.5957 0.9733 0.082 Uiso 1 1 calc R . .
C49 C 0.4384(2) 0.62113(17) 0.91786(8) 0.0633(9) Uani 1 1 d U . .
H49 H 0.4930 0.6205 0.9070 0.076 Uiso 1 1 calc R . .
C50 C 0.3406(2) 0.63850(16) 0.89400(8) 0.0574(8) Uani 1 1 d U . .
C51 C 0.2626(2) 0.63213(18) 0.91121(9) 0.0712(10) Uani 1 1 d U . .
H51 H 0.1955 0.6402 0.8958 0.085 Uiso 1 1 calc R . .
C52 C 0.2824(2) 0.61413(18) 0.95054(9) 0.0703(11) Uani 1 1 d U . .
H52 H 0.2287 0.6102 0.9618 0.084 Uiso 1 1 calc R . .
C53 C 0.3234(2) 0.66238(15) 0.85301(8) 0.0551(8) Uani 1 1 d U . .
C54 C 0.2517(2) 0.71877(16) 0.83538(9) 0.0633(9) Uani 1 1 d U . .
H54 H 0.2143 0.7426 0.8504 0.076 Uiso 1 1 calc R . .
C55 C 0.2358(2) 0.73943(16) 0.79632(9) 0.0646(10) Uani 1 1 d U . .
H55 H 0.1870 0.7765 0.7849 0.078 Uiso 1 1 calc R . .
C56 C 0.3614(2) 0.65227(17) 0.79060(9) 0.0675(10) Uani 1 1 d U . .
H56 H 0.3992 0.6306 0.7751 0.081 Uiso 1 1 calc R . .
C57 C 0.3786(2) 0.62912(16) 0.82888(9) 0.0610(9) Uani 1 1 d U . .
H57 H 0.4270 0.5912 0.8393 0.073 Uiso 1 1 calc R . .
C58 C 0.2709(2) 0.72528(17) 0.73178(8) 0.0716(10) Uani 1 1 d U . .
H58A H 0.3353 0.7287 0.7254 0.086 Uiso 1 1 calc R . .
H58B H 0.2370 0.7749 0.7262 0.086 Uiso 1 1 calc R . .
C59 C 0.2051(2) 0.66429(17) 0.70648(9) 0.0647(9) Uani 1 1 d U . .
C60 C 0.1009(2) 0.67114(18) 0.69296(9) 0.0682(9) Uani 1 1 d U . .
H60 H 0.0706 0.7148 0.7000 0.082 Uiso 1 1 calc R . .
C61 C 0.0398(2) 0.61692(19) 0.66973(9) 0.0786(10) Uani 1 1 d U . .
C62 C 0.0885(2) 0.54940(19) 0.66260(9) 0.0841(11) Uani 1 1 d U . .
H62 H 0.0486 0.5101 0.6479 0.101 Uiso 1 1 calc R . .
C63 C 0.1906(3) 0.53886(19) 0.67608(10) 0.0840(10) Uani 1 1 d U . .
C64 C 0.2481(2) 0.59877(17) 0.69672(9) 0.0746(10) Uani 1 1 d U . .
H64 H 0.3189 0.5945 0.7043 0.089 Uiso 1 1 calc R . .
C65 C 0.2440(3) 0.4666(2) 0.66843(12) 0.1155(13) Uani 1 1 d U . .
C66 C 0.3044(4) 0.4310(2) 0.70933(13) 0.150(2) Uani 1 1 d U . .
H66A H 0.2618 0.4304 0.7269 0.225 Uiso 1 1 calc R . .
H66B H 0.3642 0.4615 0.7210 0.225 Uiso 1 1 calc R . .
H66C H 0.3243 0.3793 0.7053 0.225 Uiso 1 1 calc R . .
C67 C 0.3113(3) 0.4832(3) 0.64134(13) 0.1530(19) Uani 1 1 d U . .
H67A H 0.3754 0.5042 0.6569 0.230 Uiso 1 1 calc R . .
H67B H 0.2777 0.5196 0.6212 0.230 Uiso 1 1 calc R . .
H67C H 0.3233 0.4362 0.6289 0.230 Uiso 1 1 calc R . .
C68 C 0.1680(4) 0.4072(3) 0.64769(17) 0.187(3) Uani 1 1 d U . .
H68A H 0.1332 0.4246 0.6212 0.281 Uiso 1 1 calc R . .
H68B H 0.1193 0.3993 0.6623 0.281 Uiso 1 1 calc R . .
H68C H 0.2027 0.3597 0.6463 0.281 Uiso 1 1 calc R . .
C69 C -0.1296(3) 0.5972(3) 0.68030(14) 0.159(2) Uani 1 1 d U . .
H69A H -0.1985 0.6162 0.6729 0.239 Uiso 1 1 calc R . .
H69B H -0.0949 0.6135 0.7070 0.239 Uiso 1 1 calc R . .
H69C H -0.1304 0.5420 0.6791 0.239 Uiso 1 1 calc R . .
C70 C -0.1050(3) 0.7094(3) 0.64520(16) 0.164(2) Uani 1 1 d U . .
H70A H -0.0652 0.7326 0.6297 0.246 Uiso 1 1 calc R . .
H70B H -0.0926 0.7360 0.6702 0.246 Uiso 1 1 calc R . .
H70C H -0.1762 0.7128 0.6308 0.246 Uiso 1 1 calc R . .
C71 C -0.1123(4) 0.5866(4) 0.61142(15) 0.197(3) Uani 1 1 d U . .
H71A H -0.0726 0.6045 0.5946 0.295 Uiso 1 1 calc R . .
H71B H -0.1831 0.5979 0.5991 0.295 Uiso 1 1 calc R . .
H71C H -0.1034 0.5320 0.6152 0.295 Uiso 1 1 calc R . .
C72 C -0.0759(3) 0.6280(2) 0.65258(11) 0.0970(12) Uani 1 1 d U . .
O1 O 0.01233(15) 0.65918(12) 0.78718(6) 0.0795(8) Uani 1 1 d . . .
O2 O 0.00923(17) 0.81550(13) 0.77087(8) 0.1085(10) Uani 1 1 d . . .
O3 O 0.1593(2) 0.90042(15) 0.74426(12) 0.1974(15) Uani 1 1 d . . .
O4 O 0.3751(2) 0.89265(15) 0.77876(8) 0.1185(11) Uani 1 1 d . . .
O5 O 0.58398(18) 0.73617(14) 0.88202(8) 0.1070(10) Uani 1 1 d . . .
O6 O 0.61105(16) 0.57677(13) 0.86236(8) 0.1111(10) Uani 1 1 d . . .
O7 O 0.47636(15) 0.45526(12) 0.86228(7) 0.0915(9) Uani 1 1 d . . .
O8 O 0.25643(15) 0.46786(12) 0.82537(7) 0.0841(8) Uani 1 1 d . . .
O9 O -0.09709(15) 0.51151(15) 0.89689(7) 0.1010(9) Uani 1 1 d . . .
O10 O 0.2615(2) 0.84638(17) 0.91389(9) 0.1527(13) Uani 1 1 d . . .
C1 C 0.1293(2) 0.55781(16) 0.80696(9) 0.0622(9) Uani 1 1 d U . .
H1 H 0.1591 0.5736 0.7875 0.075 Uiso 1 1 calc R . .
C2 C 0.0441(2) 0.59572(17) 0.81187(9) 0.0651(9) Uani 1 1 d U . .
C3 C -0.0026(2) 0.57026(18) 0.83931(10) 0.0733(10) Uani 1 1 d U . .
H3 H -0.0589 0.5960 0.8429 0.088 Uiso 1 1 calc R . .
C4 C 0.0361(2) 0.50565(19) 0.86140(10) 0.0776(10) Uani 1 1 d U . .
C5 C 0.1225(2) 0.46875(18) 0.85792(9) 0.0726(10) Uani 1 1 d U . .
H5 H 0.1487 0.4258 0.8734 0.087 Uiso 1 1 calc R . .
C6 C 0.1682(2) 0.49701(17) 0.83128(10) 0.0657(9) Uani 1 1 d U . .
C7 C 0.3107(2) 0.40808(19) 0.85365(12) 0.1012(13) Uani 1 1 d U . .
H7A H 0.3212 0.4253 0.8809 0.121 Uiso 1 1 calc R . .
H7B H 0.2710 0.3609 0.8497 0.121 Uiso 1 1 calc R . .
C8 C 0.4091(3) 0.39470(19) 0.84596(12) 0.1043(14) Uani 1 1 d U . .
H8A H 0.4378 0.3462 0.8579 0.125 Uiso 1 1 calc R . .
H8B H 0.3994 0.3917 0.8174 0.125 Uiso 1 1 calc R . .
C9 C 0.5693(2) 0.4453(2) 0.85406(13) 0.1078(14) Uani 1 1 d U . .
H9A H 0.5589 0.4485 0.8255 0.129 Uiso 1 1 calc R . .
H9B H 0.5965 0.3946 0.8629 0.129 Uiso 1 1 calc R . .
C10 C 0.6415(3) 0.5036(2) 0.87405(13) 0.1146(14) Uani 1 1 d U . .
H10A H 0.6523 0.4992 0.9026 0.138 Uiso 1 1 calc R . .
H10B H 0.7064 0.4939 0.8689 0.138 Uiso 1 1 calc R . .
C11 C 0.6855(3) 0.6348(2) 0.86988(13) 0.1144(14) Uani 1 1 d U . .
H11A H 0.7363 0.6227 0.8564 0.137 Uiso 1 1 calc R . .
H11B H 0.7194 0.6378 0.8983 0.137 Uiso 1 1 calc R . .
C12 C 0.6383(3) 0.7080(2) 0.85581(12) 0.1106(14) Uani 1 1 d U . .
H12A H 0.6904 0.7449 0.8543 0.133 Uiso 1 1 calc R . .
H12B H 0.5917 0.7018 0.8292 0.133 Uiso 1 1 calc R . .
C13 C 0.5120(3) 0.79414(19) 0.86910(12) 0.0938(11) Uani 1 1 d U . .
C14 C 0.4667(3) 0.82033(19) 0.89608(12) 0.0994(12) Uani 1 1 d U . .
H14 H 0.4866 0.8018 0.9221 0.119 Uiso 1 1 calc R . .
C15 C 0.3898(3) 0.8754(2) 0.88451(12) 0.1033(11) Uani 1 1 d U . .
C16 C 0.3576(3) 0.90151(19) 0.84633(11) 0.0970(12) Uani 1 1 d U . .
H16 H 0.3046 0.9370 0.8385 0.116 Uiso 1 1 calc R . .
C17 C 0.4044(3) 0.87462(19) 0.82003(12) 0.0922(12) Uani 1 1 d U . .
C18 C 0.4827(2) 0.82069(18) 0.82973(12) 0.0880(11) Uani 1 1 d U . .
H18 H 0.5139 0.8032 0.8110 0.106 Uiso 1 1 calc R . .
C19 C 0.3199(3) 0.9626(2) 0.76466(13) 0.1289(15) Uani 1 1 d U . .
H19A H 0.3620 0.9972 0.7544 0.155 Uiso 1 1 calc R . .
H19B H 0.3027 0.9882 0.7865 0.155 Uiso 1 1 calc R . .
C20 C 0.2277(3) 0.9442(2) 0.73347(14) 0.1352(16) Uani 1 1 d U . .
H20A H 0.1947 0.9921 0.7225 0.162 Uiso 1 1 calc R . .
H20B H 0.2468 0.9178 0.7122 0.162 Uiso 1 1 calc R . .
C21 C 0.0767(3) 0.9203(2) 0.74556(15) 0.1574(17) Uani 1 1 d U . .
H21A H 0.0524 0.9529 0.7222 0.189 Uiso 1 1 calc R . .
H21B H 0.0916 0.9553 0.7681 0.189 Uiso 1 1 calc R . .
C22 C -0.0098(3) 0.8830(2) 0.74776(14) 0.1396(16) Uani 1 1 d U . .
H22A H -0.0507 0.8699 0.7209 0.168 Uiso 1 1 calc R . .
H22B H -0.0496 0.9180 0.7590 0.168 Uiso 1 1 calc R . .
C23 C -0.0774(3) 0.7730(2) 0.76881(12) 0.1031(13) Uani 1 1 d U . .
H23A H -0.1050 0.7534 0.7419 0.124 Uiso 1 1 calc R . .
H23B H -0.1283 0.8065 0.7744 0.124 Uiso 1 1 calc R . .
C24 C -0.0591(2) 0.7097(2) 0.79603(11) 0.0982(13) Uani 1 1 d U . .
H24A H -0.0328 0.7284 0.8232 0.118 Uiso 1 1 calc R . .
H24B H -0.1225 0.6825 0.7937 0.118 Uiso 1 1 calc R . .
C25 C -0.0217(3) 0.4699(2) 0.88760(11) 0.1089(14) Uani 1 1 d U . .
H25A H -0.0524 0.4226 0.8748 0.131 Uiso 1 1 calc R . .
H25B H 0.0278 0.4554 0.9125 0.131 Uiso 1 1 calc R . .
C26 C -0.0708(3) 0.5467(3) 0.93433(12) 0.1204(15) Uani 1 1 d U . .
H26A H -0.0300 0.5109 0.9538 0.144 Uiso 1 1 calc R . .
H26B H -0.1327 0.5571 0.9416 0.144 Uiso 1 1 calc R . .
C27 C -0.0132(3) 0.6194(3) 0.93654(12) 0.1132(13) Uani 1 1 d U . .
C28 C 0.0283(3) 0.6782(3) 0.93653(12) 0.1104(12) Uani 1 1 d U . .
C29 C 0.0794(3) 0.7430(3) 0.93691(12) 0.1188(13) Uani 1 1 d U . .
C30 C 0.1326(3) 0.7981(3) 0.93823(14) 0.1315(14) Uani 1 1 d U . .
C31 C 0.2047(4) 0.8621(3) 0.93966(14) 0.1526(18) Uani 1 1 d U . .
H31A H 0.1673 0.9099 0.9320 0.183 Uiso 1 1 calc R . .
H31B H 0.2495 0.8680 0.9666 0.183 Uiso 1 1 calc R . .
C32 C 0.3357(3) 0.9010(2) 0.91428(13) 0.1236(16) Uani 1 1 d U . .
H32A H 0.3837 0.9047 0.9407 0.148 Uiso 1 1 calc R . .
H32B H 0.3045 0.9512 0.9069 0.148 Uiso 1 1 calc R . .
P1 P 0.24743(7) 0.38079(6) 0.98419(3) 0.0904(4) Uani 1 1 d . . .
F1 F 0.33058(17) 0.42559(13) 0.96866(6) 0.1239(9) Uani 1 1 d . . .
F2 F 0.1932(2) 0.35037(15) 0.94153(7) 0.1472(12) Uani 1 1 d . . .
F3 F 0.18124(19) 0.45488(15) 0.97644(10) 0.1738(14) Uani 1 1 d . . .
F4 F 0.16930(18) 0.33963(17) 1.00157(8) 0.1655(12) Uani 1 1 d . . .
F5 F 0.30440(17) 0.41369(14) 1.02730(6) 0.1226(9) Uani 1 1 d . . .
F6 F 0.32158(19) 0.30988(13) 0.99324(8) 0.1420(11) Uani 1 1 d . . .
P2 P 0.59784(8) 0.69066(6) 0.72977(4) 0.1075(4) Uani 1 1 d . . .
F7 F 0.6616(3) 0.7505(2) 0.71778(14) 0.275(2) Uani 1 1 d . . .
F8 F 0.5098(3) 0.7166(2) 0.69283(11) 0.2257(19) Uani 1 1 d . . .
F9 F 0.5443(3) 0.74254(19) 0.75187(11) 0.253(2) Uani 1 1 d . . .
F10 F 0.6392(3) 0.6340(2) 0.70849(11) 0.3017(18) Uani 1 1 d . . .
F11 F 0.6821(2) 0.6660(3) 0.76380(10) 0.298(2) Uani 1 1 d . . .
F12 F 0.5340(2) 0.62951(19) 0.74176(13) 0.2672(18) Uani 1 1 d . . .
O1W O 0.7962(6) 0.9282(4) 0.98563(17) 0.529(4) Uani 1 1 d . . .
H1W H 0.7437 0.8978 0.9709 0.793 Uiso 1 1 d R . .
H2W H 0.8487 0.9029 0.9832 0.793 Uiso 1 1 d 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C48 N1 C52 120.1(3) . . ?
C48 N1 C47 119.4(2) . . ?
C52 N1 C47 120.4(3) . . ?
C55 N2 C56 120.7(3) . . ?
C55 N2 C58 121.0(2) . . ?
C56 N2 C58 118.2(3) . . ?
C35 C33 H33A 109.5 . . ?
C35 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C35 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C33 107.1(3) . . ?
C36 C35 C37 113.8(3) . . ?
C33 C35 C37 107.0(3) . . ?
C36 C35 C34 109.1(3) . . ?
C33 C35 C34 106.8(4) . . ?
C37 C35 C34 112.6(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 116.6(3) . . ?
C38 C37 C35 122.7(3) . . ?
C42 C37 C35 120.7(3) . . ?
C39 C38 C37 123.4(3) . . ?
C39 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
C40 C39 C38 118.7(3) . . ?
C40 C39 C46 121.0(3) . . ?
C38 C39 C46 120.3(3) . . ?
C39 C40 C41 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 119.9(3) . . ?
C40 C41 C47 119.3(3) . . ?
C42 C41 C47 120.8(3) . . ?
C37 C42 C41 121.2(3) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C46 C43 H43A 109.5 . . ?
C46 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C46 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 H44A 109.5 . . ?
C46 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C46 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C45 C46 C43 123.8(5) . . ?
C45 C46 C39 116.3(4) . . ?
C43 C46 C39 112.3(4) . . ?
C45 C46 C44 102.0(4) . . ?
C43 C46 C44 88.7(4) . . ?
C39 C46 C44 107.2(4) . . ?
C41 C47 N1 109.3(2) . . ?
C41 C47 H47A 109.8 . . ?
N1 C47 H47A 109.8 . . ?
C41 C47 H47B 109.8 . . ?
N1 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
N1 C48 C49 121.8(3) . . ?
N1 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C48 C49 C50 119.4(3) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C51 C50 C49 117.0(3) . . ?
C51 C50 C53 122.3(2) . . ?
C49 C50 C53 120.7(3) . . ?
C52 C51 C50 120.6(3) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
N1 C52 C51 120.9(3) . . ?
N1 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C57 116.9(3) . . ?
C54 C53 C50 122.1(3) . . ?
C57 C53 C50 121.1(2) . . ?
C55 C54 C53 120.9(3) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
N2 C55 C54 120.2(3) . . ?
N2 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
N2 C56 C57 121.2(3) . . ?
N2 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C56 C57 C53 120.2(3) . . ?
C56 C57 H57 119.9 . . ?
C53 C57 H57 119.9 . . ?
N2 C58 C59 110.0(2) . . ?
N2 C58 H58A 109.7 . . ?
C59 C58 H58A 109.7 . . ?
N2 C58 H58B 109.7 . . ?
C59 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C64 C59 C60 117.7(3) . . ?
C64 C59 C58 120.4(3) . . ?
C60 C59 C58 121.9(3) . . ?
C61 C60 C59 123.0(3) . . ?
C61 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
C60 C61 C62 116.2(3) . . ?
C60 C61 C72 122.2(3) . . ?
C62 C61 C72 121.6(3) . . ?
C63 C62 C61 123.1(3) . . ?
C63 C62 H62 118.4 . . ?
C61 C62 H62 118.4 . . ?
C62 C63 C64 117.2(3) . . ?
C62 C63 C65 123.6(3) . . ?
C64 C63 C65 119.1(3) . . ?
C59 C64 C63 122.5(3) . . ?
C59 C64 H64 118.8 . . ?
C63 C64 H64 118.8 . . ?
C68 C65 C63 110.7(4) . . ?
C68 C65 C67 106.7(4) . . ?
C63 C65 C67 111.3(3) . . ?
C68 C65 C66 106.4(4) . . ?
C63 C65 C66 108.7(3) . . ?
C67 C65 C66 113.0(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C72 C69 H69A 109.5 . . ?
C72 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C72 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C70 H70A 109.5 . . ?
C72 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C72 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 C69 107.6(4) . . ?
C70 C72 C61 112.7(3) . . ?
C69 C72 C61 110.5(3) . . ?
C70 C72 C71 106.4(4) . . ?
C69 C72 C71 110.8(4) . . ?
C61 C72 C71 108.7(3) . . ?
C2 O1 C24 117.8(3) . . ?
C23 O2 C22 113.7(3) . . ?
C21 O3 C20 126.3(3) . . ?
C17 O4 C19 120.1(3) . . ?
C13 O5 C12 119.5(3) . . ?
C10 O6 C11 118.1(3) . . ?
C9 O7 C8 110.7(3) . . ?
C6 O8 C7 116.7(3) . . ?
C25 O9 C26 116.4(3) . . ?
C31 O10 C32 114.1(4) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 H1 120.7 . . ?
C2 C1 H1 120.7 . . ?
C3 C2 O1 124.4(3) . . ?
C3 C2 C1 120.7(3) . . ?
O1 C2 C1 114.9(3) . . ?
C2 C3 C4 118.3(3) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 C25 119.6(3) . . ?
C5 C4 C25 118.4(3) . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 C1 122.4(3) . . ?
C5 C6 O8 124.6(3) . . ?
C1 C6 O8 113.0(3) . . ?
C8 C7 O8 107.4(3) . . ?
C8 C7 H7A 110.2 . . ?
O8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
O8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
O7 C8 C7 109.6(3) . . ?
O7 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
O7 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O7 C9 C10 110.5(3) . . ?
O7 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
O7 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
O6 C10 C9 113.6(3) . . ?
O6 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
O6 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
O6 C11 C12 109.8(3) . . ?
O6 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
O6 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O5 C12 C11 110.3(4) . . ?
O5 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
O5 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 O5 116.2(3) . . ?
C14 C13 C18 121.3(3) . . ?
O5 C13 C18 122.3(4) . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 C32 119.8(3) . . ?
C14 C15 C32 118.8(4) . . ?
C17 C16 C15 118.3(3) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C16 C17 C18 123.5(4) . . ?
C16 C17 O4 124.8(3) . . ?
C18 C17 O4 111.6(4) . . ?
C17 C18 C13 116.4(4) . . ?
C17 C18 H18 121.8 . . ?
C13 C18 H18 121.8 . . ?
O4 C19 C20 109.3(3) . . ?
O4 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
O4 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
O3 C20 C19 116.1(4) . . ?
O3 C20 H20A 108.3 . . ?
C19 C20 H20A 108.3 . . ?
O3 C20 H20B 108.3 . . ?
C19 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
O3 C21 C22 135.0(4) . . ?
O3 C21 H21A 103.4 . . ?
C22 C21 H21A 103.4 . . ?
O3 C21 H21B 103.4 . . ?
C22 C21 H21B 103.4 . . ?
H21A C21 H21B 105.2 . . ?
C21 C22 O2 114.0(3) . . ?
C21 C22 H22A 108.7 . . ?
O2 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
O2 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
O2 C23 C24 113.2(3) . . ?
O2 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
O2 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
O1 C24 C23 109.2(3) . . ?
O1 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
O1 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
O9 C25 C4 119.3(3) . . ?
O9 C25 H25A 107.5 . . ?
C4 C25 H25A 107.5 . . ?
O9 C25 H25B 107.5 . . ?
C4 C25 H25B 107.5 . . ?
H25A C25 H25B 107.0 . . ?
O9 C26 C27 114.3(4) . . ?
O9 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
O9 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 176.4(4) . . ?
C27 C28 C29 177.2(5) . . ?
C30 C29 C28 174.8(5) . . ?
C29 C30 C31 175.6(5) . . ?
O10 C31 C30 109.0(4) . . ?
O10 C31 H31A 109.9 . . ?
C30 C31 H31A 109.9 . . ?
O10 C31 H31B 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O10 C32 C15 107.2(3) . . ?
O10 C32 H32A 110.3 . . ?
C15 C32 H32A 110.3 . . ?
O10 C32 H32B 110.3 . . ?
C15 C32 H32B 110.3 . . ?
H32A C32 H32B 108.5 . . ?
F4 P1 F3 90.95(17) . . ?
F4 P1 F2 91.65(15) . . ?
F3 P1 F2 91.21(16) . . ?
F4 P1 F6 92.20(16) . . ?
F3 P1 F6 175.68(15) . . ?
F2 P1 F6 91.65(15) . . ?
F4 P1 F5 89.83(15) . . ?
F3 P1 F5 88.26(15) . . ?
F2 P1 F5 178.43(17) . . ?
F6 P1 F5 88.79(14) . . ?
F4 P1 F1 176.74(15) . . ?
F3 P1 F1 88.53(16) . . ?
F2 P1 F1 91.58(14) . . ?
F6 P1 F1 88.16(14) . . ?
F5 P1 F1 86.93(13) . . ?
F10 P2 F11 83.5(2) . . ?
F10 P2 F7 88.9(2) . . ?
F11 P2 F7 92.6(2) . . ?
F10 P2 F9 172.8(2) . . ?
F11 P2 F9 98.2(2) . . ?
F7 P2 F9 98.0(2) . . ?
F10 P2 F12 90.5(2) . . ?
F11 P2 F12 87.2(2) . . ?
F7 P2 F12 179.4(3) . . ?
F9 P2 F12 82.6(2) . . ?
F10 P2 F8 95.3(2) . . ?
F11 P2 F8 178.6(2) . . ?
F7 P2 F8 86.5(2) . . ?
F9 P2 F8 83.1(2) . . ?
F12 P2 F8 93.7(2) . . ?
H1W O1W H2W 100.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C48 1.319(4) . ?
N1 C52 1.324(3) . ?
N1 C47 1.498(4) . ?
N2 C55 1.341(4) . ?
N2 C56 1.352(3) . ?
N2 C58 1.477(4) . ?
C33 C35 1.513(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.516(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.478(5) . ?
C35 C37 1.515(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.384(4) . ?
C37 C42 1.388(4) . ?
C38 C39 1.379(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.369(5) . ?
C39 C46 1.518(5) . ?
C40 C41 1.385(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.388(5) . ?
C41 C47 1.492(4) . ?
C42 H42 0.9300 . ?
C43 C46 1.462(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C46 1.523(6) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.407(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.360(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.390(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.373(5) . ?
C50 C53 1.445(4) . ?
C51 C52 1.360(4) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.396(4) . ?
C53 C57 1.409(4) . ?
C54 C55 1.368(4) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.352(4) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.501(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C64 1.368(4) . ?
C59 C60 1.371(4) . ?
C60 C61 1.361(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.405(5) . ?
C61 C72 1.534(4) . ?
C62 C63 1.351(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.376(4) . ?
C63 C65 1.513(5) . ?
C64 H64 0.9300 . ?
C65 C68 1.494(6) . ?
C65 C67 1.528(7) . ?
C65 C66 1.558(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C72 1.476(6) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C72 1.469(6) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.557(6) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
O1 C2 1.389(3) . ?
O1 C24 1.412(4) . ?
O2 C23 1.380(4) . ?
O2 C22 1.404(5) . ?
O3 C21 1.196(5) . ?
O3 C20 1.341(5) . ?
O4 C17 1.418(5) . ?
O4 C19 1.439(4) . ?
O5 C13 1.388(4) . ?
O5 C12 1.424(5) . ?
O6 C10 1.362(4) . ?
O6 C11 1.401(4) . ?
O7 C9 1.393(4) . ?
O7 C8 1.404(4) . ?
O8 C6 1.378(4) . ?
O8 C7 1.477(4) . ?
O9 C25 1.373(5) . ?
O9 C26 1.395(5) . ?
O10 C31 1.376(6) . ?
O10 C32 1.386(5) . ?
C1 C6 1.363(4) . ?
C1 C2 1.391(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(5) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(4) . ?
C4 C25 1.506(5) . ?
C5 C6 1.355(5) . ?
C5 H5 0.9300 . ?
C7 C8 1.465(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.445(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.445(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.350(6) . ?
C13 C18 1.397(5) . ?
C14 C15 1.392(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(5) . ?
C15 C32 1.509(6) . ?
C16 C17 1.347(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.444(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.370(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.428(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.478(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.167(6) . ?
C28 C29 1.321(6) . ?
C29 C30 1.195(6) . ?
C30 C31 1.477(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
P1 F4 1.549(3) . ?
P1 F3 1.550(3) . ?
P1 F2 1.555(2) . ?
P1 F6 1.567(3) . ?
P1 F5 1.590(2) . ?
P1 F1 1.597(3) . ?
P2 F10 1.443(4) . ?
P2 F11 1.462(3) . ?
P2 F7 1.492(4) . ?
P2 F9 1.507(4) . ?
P2 F12 1.508(4) . ?
P2 F8 1.557(3) . ?
O1W H1W 0.9196 . ?
O1W H2W 0.8671 . ?
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
C36 C35 C37 C38 149.0(3) . . . . ?
C33 C35 C37 C38 -92.9(4) . . . . ?
C34 C35 C37 C38 24.2(4) . . . . ?
C36 C35 C37 C42 -33.3(4) . . . . ?
C33 C35 C37 C42 84.8(4) . . . . ?
C34 C35 C37 C42 -158.1(3) . . . . ?
C42 C37 C38 C39 0.6(5) . . . . ?
C35 C37 C38 C39 178.4(3) . . . . ?
C37 C38 C39 C40 -1.1(5) . . . . ?
C37 C38 C39 C46 -179.8(3) . . . . ?
C38 C39 C40 C41 1.5(4) . . . . ?
C46 C39 C40 C41 -179.8(3) . . . . ?
C39 C40 C41 C42 -1.5(4) . . . . ?
C39 C40 C41 C47 177.5(3) . . . . ?
C38 C37 C42 C41 -0.6(4) . . . . ?
C35 C37 C42 C41 -178.4(3) . . . . ?
C40 C41 C42 C37 1.0(4) . . . . ?
C47 C41 C42 C37 -177.9(3) . . . . ?
C40 C39 C46 C45 38.0(5) . . . . ?
C38 C39 C46 C45 -143.3(4) . . . . ?
C40 C39 C46 C43 -171.2(4) . . . . ?
C38 C39 C46 C43 7.6(5) . . . . ?
C40 C39 C46 C44 -75.3(5) . . . . ?
C38 C39 C46 C44 103.4(4) . . . . ?
C40 C41 C47 N1 -76.5(3) . . . . ?
C42 C41 C47 N1 102.5(3) . . . . ?
C48 N1 C47 C41 109.5(3) . . . . ?
C52 N1 C47 C41 -67.7(3) . . . . ?
C52 N1 C48 C49 0.9(4) . . . . ?
C47 N1 C48 C49 -176.3(3) . . . . ?
N1 C48 C49 C50 2.9(4) . . . . ?
C48 C49 C50 C51 -5.2(4) . . . . ?
C48 C49 C50 C53 174.6(3) . . . . ?
C49 C50 C51 C52 3.9(4) . . . . ?
C53 C50 C51 C52 -175.9(3) . . . . ?
C48 N1 C52 C51 -2.3(4) . . . . ?
C47 N1 C52 C51 174.9(3) . . . . ?
C50 C51 C52 N1 -0.2(5) . . . . ?
C51 C50 C53 C54 37.3(4) . . . . ?
C49 C50 C53 C54 -142.4(3) . . . . ?
C51 C50 C53 C57 -142.4(3) . . . . ?
C49 C50 C53 C57 37.9(4) . . . . ?
C57 C53 C54 C55 0.8(4) . . . . ?
C50 C53 C54 C55 -178.9(3) . . . . ?
C56 N2 C55 C54 0.1(4) . . . . ?
C58 N2 C55 C54 177.2(3) . . . . ?
C53 C54 C55 N2 -1.0(4) . . . . ?
C55 N2 C56 C57 1.0(4) . . . . ?
C58 N2 C56 C57 -176.1(3) . . . . ?
N2 C56 C57 C53 -1.2(4) . . . . ?
C54 C53 C57 C56 0.3(4) . . . . ?
C50 C53 C57 C56 180.0(3) . . . . ?
C55 N2 C58 C59 -98.9(3) . . . . ?
C56 N2 C58 C59 78.3(3) . . . . ?
N2 C58 C59 C64 -85.1(4) . . . . ?
N2 C58 C59 C60 93.7(3) . . . . ?
C64 C59 C60 C61 -1.7(5) . . . . ?
C58 C59 C60 C61 179.5(3) . . . . ?
C59 C60 C61 C62 4.8(5) . . . . ?
C59 C60 C61 C72 -175.8(3) . . . . ?
C60 C61 C62 C63 -3.0(5) . . . . ?
C72 C61 C62 C63 177.6(3) . . . . ?
C61 C62 C63 C64 -1.9(5) . . . . ?
C61 C62 C63 C65 -179.7(4) . . . . ?
C60 C59 C64 C63 -3.7(5) . . . . ?
C58 C59 C64 C63 175.2(3) . . . . ?
C62 C63 C64 C59 5.3(5) . . . . ?
C65 C63 C64 C59 -176.7(3) . . . . ?
C62 C63 C65 C68 -5.4(6) . . . . ?
C64 C63 C65 C68 176.8(4) . . . . ?
C62 C63 C65 C67 113.1(4) . . . . ?
C64 C63 C65 C67 -64.7(4) . . . . ?
C62 C63 C65 C66 -121.9(4) . . . . ?
C64 C63 C65 C66 60.3(5) . . . . ?
C60 C61 C72 C70 29.9(5) . . . . ?
C62 C61 C72 C70 -150.8(4) . . . . ?
C60 C61 C72 C69 -90.5(4) . . . . ?
C62 C61 C72 C69 88.8(4) . . . . ?
C60 C61 C72 C71 147.7(4) . . . . ?
C62 C61 C72 C71 -33.0(5) . . . . ?
C24 O1 C2 C3 13.1(4) . . . . ?
C24 O1 C2 C1 -167.0(2) . . . . ?
C6 C1 C2 C3 -3.0(4) . . . . ?
C6 C1 C2 O1 177.1(2) . . . . ?
O1 C2 C3 C4 178.9(3) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 C5 3.2(4) . . . . ?
C2 C3 C4 C25 -171.6(3) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C25 C4 C5 C6 173.5(3) . . . . ?
C4 C5 C6 C1 -2.9(4) . . . . ?
C4 C5 C6 O8 177.9(3) . . . . ?
C2 C1 C6 C5 5.0(4) . . . . ?
C2 C1 C6 O8 -175.7(2) . . . . ?
C7 O8 C6 C5 -7.9(4) . . . . ?
C7 O8 C6 C1 172.9(2) . . . . ?
C6 O8 C7 C8 -171.0(3) . . . . ?
C9 O7 C8 C7 -177.8(3) . . . . ?
O8 C7 C8 O7 76.5(3) . . . . ?
C8 O7 C9 C10 -174.6(3) . . . . ?
C11 O6 C10 C9 -160.7(4) . . . . ?
O7 C9 C10 O6 -61.3(5) . . . . ?
C10 O6 C11 C12 -179.4(4) . . . . ?
C13 O5 C12 C11 -163.2(3) . . . . ?
O6 C11 C12 O5 74.5(4) . . . . ?
C12 O5 C13 C14 -177.3(3) . . . . ?
C12 O5 C13 C18 6.9(5) . . . . ?
O5 C13 C14 C15 -176.5(3) . . . . ?
C18 C13 C14 C15 -0.6(5) . . . . ?
C13 C14 C15 C16 2.0(5) . . . . ?
C13 C14 C15 C32 176.7(3) . . . . ?
C14 C15 C16 C17 -2.2(5) . . . . ?
C32 C15 C16 C17 -176.8(3) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C15 C16 C17 O4 175.8(3) . . . . ?
C19 O4 C17 C16 24.1(5) . . . . ?
C19 O4 C17 C18 -160.6(3) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?
O4 C17 C18 C13 -175.1(3) . . . . ?
C14 C13 C18 C17 -0.5(5) . . . . ?
O5 C13 C18 C17 175.2(3) . . . . ?
C17 O4 C19 C20 -126.3(4) . . . . ?
C21 O3 C20 C19 112.4(5) . . . . ?
O4 C19 C20 O3 63.5(5) . . . . ?
C20 O3 C21 C22 164.3(6) . . . . ?
O3 C21 C22 O2 35.3(9) . . . . ?
C23 O2 C22 C21 -172.1(4) . . . . ?
C22 O2 C23 C24 -172.8(4) . . . . ?
C2 O1 C24 C23 176.7(2) . . . . ?
O2 C23 C24 O1 -60.7(4) . . . . ?
C26 O9 C25 C4 -99.9(4) . . . . ?
C3 C4 C25 O9 -16.0(5) . . . . ?
C5 C4 C25 O9 169.1(3) . . . . ?
C25 O9 C26 C27 79.6(4) . . . . ?
O9 C26 C27 C28 52(8) . . . . ?
C26 C27 C28 C29 -139(8) . . . . ?
C27 C28 C29 C30 -5(14) . . . . ?
C28 C29 C30 C31 20(11) . . . . ?
C32 O10 C31 C30 -176.9(3) . . . . ?
C29 C30 C31 O10 39(7) . . . . ?
C31 O10 C32 C15 -179.7(3) . . . . ?
C16 C15 C32 O10 93.0(4) . . . . ?
C14 C15 C32 O10 -81.8(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139190570
