#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:15:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180130 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/28/7102892.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_7102892
loop_
_publ_author_name
'Ueng, Shau-Hua'
'Hsueh, Sheng-Yao'
'Lai, Chien-Chen'
'Liu, Yi-Hung'
'Peng, Shie-Ming'
'Chiu, Sheng-Hsien'
_publ_section_title
;
 Capturing a [c2]daisy chain using the threading-followed-by-swelling
 approach.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              817
_journal_page_last               819
_journal_paper_doi               10.1039/b716331b
_journal_year                    2008
_chemical_formula_sum            'C50 H53 Cl12 F6 N2 O4 P'
_chemical_formula_weight         1316.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.368(2)
_cell_angle_beta                 102.7600(10)
_cell_angle_gamma                100.435(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8645(4)
_cell_length_b                   13.4307(3)
_cell_length_c                   18.2973(5)
_cell_measurement_reflns_used    27649
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     3010.00(14)
_computing_cell_refinement       'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_data_collection       'COLLECT (Nonius BV)'
_computing_data_reduction        'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0690
_diffrn_reflns_av_sigmaI/netI    0.1181
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21038
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         13743
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.2352
_refine_ls_R_factor_gt           0.1094
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+3.4846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2561
_refine_ls_wR_factor_ref         0.3256
_reflns_number_gt                5262
_reflns_number_total             13743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716331b.txt
_cod_data_source_block           ic12639
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102892
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7752(3) 0.6618(3) 0.5601(2) 0.0650(11) Uani 1 1 d . . .
O2 O 1.0441(3) 0.8687(3) 0.7647(2) 0.0622(10) Uani 1 1 d . . .
O3 O 0.7755(4) 0.9058(4) 1.0083(3) 0.0875(14) Uani 1 1 d . . .
O4 O 0.3980(3) 0.5587(4) 0.7253(3) 0.0845(14) Uani 1 1 d . . .
N1 N 0.9830(3) 0.7803(3) 0.6149(3) 0.0562(11) Uani 1 1 d . . .
N2 N 1.1824(3) 1.2230(3) 0.2918(2) 0.0482(10) Uani 1 1 d . . .
H2A H 1.1923 1.2591 0.3371 0.058 Uiso 1 1 calc R . .
H2B H 1.1110 1.1956 0.2751 0.058 Uiso 1 1 calc R . .
C1 C 0.8491(6) 0.6696(5) 0.5126(4) 0.085(2) Uani 1 1 d . . .
H1B H 0.8108 0.6775 0.4621 0.102 Uiso 1 1 calc R . .
H1C H 0.8763 0.6070 0.5097 0.102 Uiso 1 1 calc R . .
C2 C 0.9437(4) 0.7583(4) 0.5406(3) 0.0572(14) Uani 1 1 d . . .
C3 C 0.9867(4) 0.8105(4) 0.4878(3) 0.0586(15) Uani 1 1 d . . .
H3A H 0.9546 0.7926 0.4366 0.070 Uiso 1 1 calc R . .
C4 C 1.0770(4) 0.8889(4) 0.5111(3) 0.0482(12) Uani 1 1 d . . .
C5 C 1.1187(4) 0.9109(4) 0.5881(3) 0.0583(14) Uani 1 1 d . . .
H5A H 1.1794 0.9630 0.6070 0.070 Uiso 1 1 calc R . .
C6 C 1.0713(4) 0.8566(4) 0.6374(3) 0.0556(14) Uani 1 1 d . . .
C7 C 1.1225(5) 0.8797(5) 0.7201(3) 0.0761(19) Uani 1 1 d . . .
H7A H 1.1722 0.8342 0.7344 0.091 Uiso 1 1 calc R . .
H7B H 1.1646 0.9490 0.7306 0.091 Uiso 1 1 calc R . .
C8 C 1.0967(5) 0.8917(6) 0.8427(3) 0.085(2) Uani 1 1 d . . .
H8A H 1.1454 0.9579 0.8518 0.102 Uiso 1 1 calc R . .
H8B H 1.1395 0.8410 0.8581 0.102 Uiso 1 1 calc R . .
C9 C 1.0122(5) 0.8920(5) 0.8874(3) 0.0667(17) Uani 1 1 d . . .
C10 C 0.9866(5) 0.8136(5) 0.9297(4) 0.0727(18) Uani 1 1 d . . .
H10A H 1.0232 0.7598 0.9315 0.087 Uiso 1 1 calc R . .
C11 C 0.9058(6) 0.8156(5) 0.9695(3) 0.0729(18) Uani 1 1 d . . .
H11A H 0.8886 0.7628 0.9976 0.087 Uiso 1 1 calc R . .
C12 C 0.8518(5) 0.8945(5) 0.9675(3) 0.0670(17) Uani 1 1 d . . .
C13 C 0.8776(6) 0.9725(5) 0.9262(4) 0.0723(17) Uani 1 1 d . . .
H13A H 0.8420 1.0269 0.9251 0.087 Uiso 1 1 calc R . .
C14 C 0.9559(6) 0.9699(5) 0.8868(3) 0.0760(19) Uani 1 1 d . . .
H14A H 0.9717 1.0228 0.8584 0.091 Uiso 1 1 calc R . .
C15 C 0.7246(6) 0.8158(6) 1.0345(4) 0.093(2) Uani 1 1 d . . .
H15A H 0.6813 0.8349 1.0684 0.112 Uiso 1 1 calc R . .
H15B H 0.7805 0.7843 1.0627 0.112 Uiso 1 1 calc R . .
C16 C 0.6524(5) 0.7392(5) 0.9705(4) 0.0720(17) Uani 1 1 d . . .
C17 C 0.6022(5) 0.7685(5) 0.9043(4) 0.0731(17) Uani 1 1 d . . .
H17A H 0.6165 0.8371 0.8973 0.088 Uiso 1 1 calc R . .
C18 C 0.5310(5) 0.7000(5) 0.8473(4) 0.0719(17) Uani 1 1 d . . .
H18A H 0.4980 0.7229 0.8029 0.086 Uiso 1 1 calc R . .
C19 C 0.5083(5) 0.5969(5) 0.8558(4) 0.0734(18) Uani 1 1 d . . .
C20 C 0.5610(6) 0.5677(6) 0.9220(5) 0.089(2) Uani 1 1 d . . .
H20A H 0.5486 0.4990 0.9288 0.107 Uiso 1 1 calc R . .
C21 C 0.6315(6) 0.6368(6) 0.9784(4) 0.090(2) Uani 1 1 d . . .
H21A H 0.6657 0.6142 1.0225 0.108 Uiso 1 1 calc R . .
C22 C 0.4244(6) 0.5211(6) 0.7965(4) 0.091(2) Uani 1 1 d . . .
H22A H 0.4519 0.4592 0.7898 0.109 Uiso 1 1 calc R . .
H22B H 0.3586 0.5036 0.8143 0.109 Uiso 1 1 calc R . .
C23 C 0.4703(5) 0.5589(5) 0.6801(4) 0.0678(17) Uani 1 1 d . . .
C24 C 0.5378(6) 0.4915(5) 0.6787(4) 0.0762(19) Uani 1 1 d . . .
H24A H 0.5378 0.4410 0.7107 0.091 Uiso 1 1 calc R . .
C25 C 0.6066(5) 0.4980(5) 0.6294(4) 0.0744(18) Uani 1 1 d . . .
H25A H 0.6524 0.4518 0.6292 0.089 Uiso 1 1 calc R . .
C26 C 0.6081(5) 0.5720(5) 0.5806(3) 0.0683(17) Uani 1 1 d . . .
C27 C 0.5379(6) 0.6373(5) 0.5817(4) 0.080(2) Uani 1 1 d . . .
H27A H 0.5351 0.6857 0.5479 0.096 Uiso 1 1 calc R . .
C28 C 0.4706(5) 0.6334(5) 0.6320(4) 0.0788(19) Uani 1 1 d . . .
H28A H 0.4262 0.6807 0.6332 0.095 Uiso 1 1 calc R . .
C29 C 0.6835(5) 0.5796(5) 0.5288(4) 0.088(2) Uani 1 1 d . . .
H29A H 0.7082 0.5161 0.5231 0.105 Uiso 1 1 calc R . .
H29B H 0.6458 0.5924 0.4795 0.105 Uiso 1 1 calc R . .
C30 C 1.1241(4) 0.9493(4) 0.4571(3) 0.0484(12) Uani 1 1 d . . .
C31 C 1.2103(5) 1.0310(4) 0.4812(3) 0.0743(19) Uani 1 1 d . . .
H31A H 1.2415 1.0473 0.5327 0.089 Uiso 1 1 calc R . .
C32 C 1.2518(5) 1.0897(5) 0.4312(3) 0.0739(18) Uani 1 1 d . . .
H32A H 1.3104 1.1440 0.4497 0.089 Uiso 1 1 calc R . .
C33 C 1.2082(4) 1.0691(4) 0.3555(3) 0.0528(13) Uani 1 1 d . . .
C34 C 1.1242(5) 0.9859(5) 0.3301(3) 0.0733(18) Uani 1 1 d . . .
H34A H 1.0942 0.9690 0.2785 0.088 Uiso 1 1 calc R . .
C35 C 1.0841(5) 0.9274(5) 0.3804(3) 0.0710(18) Uani 1 1 d . . .
H35A H 1.0280 0.8710 0.3617 0.085 Uiso 1 1 calc R . .
C36 C 1.2446(5) 1.1396(4) 0.3006(3) 0.0579(14) Uani 1 1 d U . .
H36A H 1.3216 1.1689 0.3188 0.069 Uiso 1 1 calc R . .
H36B H 1.2339 1.1004 0.2518 0.069 Uiso 1 1 calc R . .
C37 C 1.2167(4) 1.2930(4) 0.2380(3) 0.0569(13) Uani 1 1 d U . .
H37A H 1.2081 1.2542 0.1894 0.068 Uiso 1 1 calc R . .
H37B H 1.2929 1.3250 0.2568 0.068 Uiso 1 1 calc R . .
C38 C 1.1490(5) 1.3741(4) 0.2288(4) 0.0689(15) Uani 1 1 d U . .
H38A H 1.1564 1.4119 0.2777 0.083 Uiso 1 1 calc R . .
H38B H 1.0729 1.3421 0.2092 0.083 Uiso 1 1 calc R . .
C39 C 1.1855(6) 1.4477(5) 0.1748(4) 0.0872(17) Uani 1 1 d U . .
H39A H 1.2627 1.4759 0.1932 0.105 Uiso 1 1 calc R . .
H39B H 1.1747 1.4098 0.1255 0.105 Uiso 1 1 calc R . .
C40 C 1.1246(7) 1.5348(6) 0.1663(5) 0.1066(19) Uani 1 1 d U . .
H40A H 1.1197 1.5612 0.2167 0.128 Uiso 1 1 calc R . .
C41 C 1.1813(8) 1.6195(7) 0.1334(6) 0.131(2) Uani 1 1 d U . .
H41A H 1.2573 1.6344 0.1603 0.157 Uiso 1 1 calc R . .
H41B H 1.1781 1.5950 0.0815 0.157 Uiso 1 1 calc R . .
C42 C 1.1434(10) 1.7152(8) 0.1330(7) 0.150(3) Uani 1 1 d U . .
H42A H 1.1831 1.7684 0.1146 0.180 Uiso 1 1 calc R . .
C43 C 1.0542(11) 1.7346(9) 0.1575(7) 0.156(3) Uani 1 1 d U . .
H43A H 1.0572 1.8011 0.1776 0.187 Uiso 1 1 calc R . .
C44 C 0.9627(10) 1.6651(9) 0.1547(7) 0.153(3) Uani 1 1 d U . .
H44A H 0.9026 1.6970 0.1339 0.183 Uiso 1 1 calc R . .
H44B H 0.9605 1.6586 0.2068 0.183 Uiso 1 1 calc R . .
C45 C 0.9354(10) 1.5639(8) 0.1171(7) 0.150(3) Uani 1 1 d U . .
H45A H 0.8638 1.5380 0.0905 0.180 Uiso 1 1 calc R . .
C46 C 1.0121(8) 1.5013(7) 0.1183(6) 0.125(2) Uani 1 1 d U . .
H46A H 0.9923 1.4383 0.0888 0.150 Uiso 1 1 calc R . .
P1 P 0.72280(16) 0.77414(14) 0.26982(12) 0.0849(6) Uani 1 1 d . . .
F1 F 0.8419(4) 0.8070(7) 0.2788(7) 0.278(6) Uani 1 1 d . . .
F2 F 0.5958(5) 0.7398(5) 0.2566(4) 0.175(3) Uani 1 1 d . . .
F3 F 0.7116(4) 0.7041(4) 0.1942(3) 0.1326(18) Uani 1 1 d . . .
F4 F 0.7045(7) 0.8633(4) 0.2249(4) 0.194(3) Uani 1 1 d . . .
F5 F 0.7334(8) 0.8458(5) 0.3399(4) 0.228(4) Uani 1 1 d . . .
F6 F 0.7296(9) 0.6818(5) 0.3106(4) 0.238(5) Uani 1 1 d . . .
C47 C 0.8621(7) 0.4695(7) 0.3396(5) 0.118(3) Uani 1 1 d . . .
H47A H 0.8072 0.5121 0.3315 0.141 Uiso 1 1 calc R . .
Cl1 Cl 0.8496(3) 0.3951(3) 0.25585(16) 0.1572(11) Uani 1 1 d . . .
Cl2 Cl 0.9895(2) 0.5489(3) 0.3690(2) 0.1661(12) Uani 1 1 d . . .
Cl3 Cl 0.8388(2) 0.3929(2) 0.41063(15) 0.1309(9) Uani 1 1 d . . .
C49 C 0.5246(7) 0.9962(7) 0.2410(6) 0.128(3) Uani 1 1 d . . .
H49A H 0.5497 0.9328 0.2511 0.154 Uiso 1 1 calc R . .
Cl7 Cl 0.3828(2) 0.9679(3) 0.2148(2) 0.1626(12) Uani 1 1 d . . .
Cl8 Cl 0.5752(2) 1.0424(3) 0.1654(2) 0.1767(14) Uani 1 1 d . . .
Cl9 Cl 0.5696(4) 1.0793(4) 0.3211(3) 0.264(3) Uani 1 1 d . . .
C50 C 0.3831(7) 0.7693(10) -0.0059(6) 0.144(4) Uani 1 1 d . . .
H50A H 0.4390 0.7768 -0.0350 0.173 Uiso 1 1 calc R . .
Cl10 Cl 0.2797(3) 0.6704(3) -0.0522(2) 0.1916(16) Uani 1 1 d . . .
Cl11 Cl 0.3354(3) 0.8858(3) -0.00221(16) 0.1555(11) Uani 1 1 d . . .
Cl12 Cl 0.4438(2) 0.7476(2) 0.08417(15) 0.1294(9) Uani 1 1 d . . .
C48 C 0.3467(10) 0.8222(10) 0.4088(8) 0.160(3) Uani 0.553(5) 1 d PU A 1
H48A H 0.3374 0.8931 0.4122 0.192 Uiso 0.553(5) 1 calc PR A 1
Cl4 Cl 0.4770(8) 0.8136(9) 0.4060(6) 0.192(4) Uani 0.553(5) 1 d PU A 1
Cl5 Cl 0.3081(7) 0.7605(7) 0.4805(4) 0.171(3) Uani 0.553(5) 1 d PU A 1
Cl6 Cl 0.2638(7) 0.7490(5) 0.3242(5) 0.211(3) Uani 0.553(5) 1 d PU A 1
C48' C 0.3467(10) 0.8222(10) 0.4088(8) 0.160(3) Uani 0.447(5) 1 d PU A 2
H48B H 0.3133 0.8721 0.3806 0.192 Uiso 0.447(5) 1 calc PR A 2
Cl4' Cl 0.2489(8) 0.7201(6) 0.4167(7) 0.180(3) Uani 0.447(5) 1 d PU A 2
Cl5' Cl 0.4173(9) 0.8770(9) 0.4997(6) 0.224(4) Uani 0.447(5) 1 d PU A 2
Cl6' Cl 0.4414(10) 0.7799(8) 0.3652(7) 0.165(3) Uani 0.447(5) 1 d PU A 2
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
C1 O1 C29 110.1(4) . . ?
C8 O2 C7 110.3(4) . . ?
C12 O3 C15 116.9(6) . . ?
C23 O4 C22 117.8(6) . . ?
C2 N1 C6 115.8(4) . . ?
C36 N2 C37 112.3(4) . . ?
C36 N2 H2A 109.1 . . ?
C37 N2 H2A 109.1 . . ?
C36 N2 H2B 109.1 . . ?
C37 N2 H2B 109.1 . . ?
H2A N2 H2B 107.9 . . ?
O1 C1 C2 112.2(5) . . ?
O1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
O1 C1 H1C 109.2 . . ?
C2 C1 H1C 109.2 . . ?
H1B C1 H1C 107.9 . . ?
N1 C2 C3 123.8(5) . . ?
N1 C2 C1 117.7(5) . . ?
C3 C2 C1 118.5(5) . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 115.9(5) . . ?
C5 C4 C30 121.6(5) . . ?
C3 C4 C30 122.4(5) . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
N1 C6 C5 123.4(5) . . ?
N1 C6 C7 117.8(5) . . ?
C5 C6 C7 118.8(5) . . ?
O2 C7 C6 112.4(4) . . ?
O2 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
O2 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
O2 C8 C9 109.0(5) . . ?
O2 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
O2 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C14 C9 C10 117.6(6) . . ?
C14 C9 C8 120.7(6) . . ?
C10 C9 C8 121.6(7) . . ?
C9 C10 C11 120.0(7) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 119.6(6) . . ?
C11 C12 O3 124.5(6) . . ?
C13 C12 O3 115.8(7) . . ?
C14 C13 C12 119.8(7) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C13 C14 C9 122.5(6) . . ?
C13 C14 H14A 118.8 . . ?
C9 C14 H14A 118.8 . . ?
O3 C15 C16 112.3(5) . . ?
O3 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
O3 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C21 117.5(6) . . ?
C17 C16 C15 121.8(6) . . ?
C21 C16 C15 120.7(7) . . ?
C16 C17 C18 122.2(6) . . ?
C16 C17 H17A 118.9 . . ?
C18 C17 H17A 118.9 . . ?
C17 C18 C19 120.3(6) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C20 C19 C18 117.1(6) . . ?
C20 C19 C22 121.4(6) . . ?
C18 C19 C22 121.4(7) . . ?
C21 C20 C19 122.0(7) . . ?
C21 C20 H20A 119.0 . . ?
C19 C20 H20A 119.0 . . ?
C20 C21 C16 120.9(7) . . ?
C20 C21 H21A 119.6 . . ?
C16 C21 H21A 119.6 . . ?
O4 C22 C19 113.2(5) . . ?
O4 C22 H22A 108.9 . . ?
C19 C22 H22A 108.9 . . ?
O4 C22 H22B 108.9 . . ?
C19 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 O4 125.4(6) . . ?
C24 C23 C28 119.4(6) . . ?
O4 C23 C28 115.3(7) . . ?
C23 C24 C25 120.3(6) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C26 C25 C24 121.3(7) . . ?
C26 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
C27 C26 C25 117.5(6) . . ?
C27 C26 C29 121.5(7) . . ?
C25 C26 C29 120.9(7) . . ?
C26 C27 C28 121.9(6) . . ?
C26 C27 H27A 119.1 . . ?
C28 C27 H27A 119.1 . . ?
C23 C28 C27 119.6(7) . . ?
C23 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
O1 C29 C26 109.0(5) . . ?
O1 C29 H29A 109.9 . . ?
C26 C29 H29A 109.9 . . ?
O1 C29 H29B 109.9 . . ?
C26 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C35 C30 C31 116.1(5) . . ?
C35 C30 C4 122.0(5) . . ?
C31 C30 C4 121.9(5) . . ?
C30 C31 C32 122.0(5) . . ?
C30 C31 H31A 119.0 . . ?
C32 C31 H31A 119.0 . . ?
C33 C32 C31 121.0(5) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C32 C33 C34 117.9(5) . . ?
C32 C33 C36 121.6(5) . . ?
C34 C33 C36 120.4(5) . . ?
C33 C34 C35 120.5(6) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C30 C35 C34 122.4(5) . . ?
C30 C35 H35A 118.8 . . ?
C34 C35 H35A 118.8 . . ?
N2 C36 C33 111.4(4) . . ?
N2 C36 H36A 109.3 . . ?
C33 C36 H36A 109.4 . . ?
N2 C36 H36B 109.3 . . ?
C33 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
N2 C37 C38 110.4(4) . . ?
N2 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
N2 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 C39 110.7(5) . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C38 113.4(6) . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C46 107.9(7) . . ?
C41 C40 C39 112.1(7) . . ?
C46 C40 C39 112.3(7) . . ?
C41 C40 H40A 108.1 . . ?
C46 C40 H40A 108.1 . . ?
C39 C40 H40A 108.1 . . ?
C42 C41 C40 118.9(9) . . ?
C42 C41 H41A 107.6 . . ?
C40 C41 H41A 107.6 . . ?
C42 C41 H41B 107.6 . . ?
C40 C41 H41B 107.6 . . ?
H41A C41 H41B 107.0 . . ?
C43 C42 C41 126.1(10) . . ?
C43 C42 H42A 116.9 . . ?
C41 C42 H42A 116.9 . . ?
C44 C43 C42 125.5(12) . . ?
C44 C43 H43A 117.3 . . ?
C42 C43 H43A 117.2 . . ?
C43 C44 C45 126.0(12) . . ?
C43 C44 H44A 105.8 . . ?
C45 C44 H44A 105.8 . . ?
C43 C44 H44B 105.8 . . ?
C45 C44 H44B 105.8 . . ?
H44A C44 H44B 106.2 . . ?
C46 C45 C44 122.7(11) . . ?
C46 C45 H45A 118.7 . . ?
C44 C45 H45A 118.6 . . ?
C45 C46 C40 120.7(10) . . ?
C45 C46 H46A 119.6 . . ?
C40 C46 H46A 119.7 . . ?
F1 P1 F6 95.7(6) . . ?
F1 P1 F5 88.1(5) . . ?
F6 P1 F5 94.8(5) . . ?
F1 P1 F4 89.5(6) . . ?
F6 P1 F4 174.5(5) . . ?
F5 P1 F4 87.2(4) . . ?
F1 P1 F2 177.6(6) . . ?
F6 P1 F2 85.9(5) . . ?
F5 P1 F2 93.6(5) . . ?
F4 P1 F2 88.8(4) . . ?
F1 P1 F3 91.5(4) . . ?
F6 P1 F3 88.2(4) . . ?
F5 P1 F3 177.0(4) . . ?
F4 P1 F3 89.8(4) . . ?
F2 P1 F3 86.7(3) . . ?
Cl1 C47 Cl2 111.3(5) . . ?
Cl1 C47 Cl3 110.7(5) . . ?
Cl2 C47 Cl3 109.6(5) . . ?
Cl1 C47 H47A 108.4 . . ?
Cl2 C47 H47A 108.4 . . ?
Cl3 C47 H47A 108.4 . . ?
Cl9 C49 Cl7 110.6(6) . . ?
Cl9 C49 Cl8 112.5(6) . . ?
Cl7 C49 Cl8 109.4(6) . . ?
Cl9 C49 H49A 108.1 . . ?
Cl7 C49 H49A 108.1 . . ?
Cl8 C49 H49A 108.1 . . ?
Cl10 C50 Cl12 112.8(7) . . ?
Cl10 C50 Cl11 110.6(5) . . ?
Cl12 C50 Cl11 110.1(5) . . ?
Cl10 C50 H50A 107.7 . . ?
Cl12 C50 H50A 107.7 . . ?
Cl11 C50 H50A 107.7 . . ?
Cl4 C48 Cl5 110.8(8) . . ?
Cl4 C48 Cl6 104.8(8) . . ?
Cl5 C48 Cl6 105.1(8) . . ?
Cl4 C48 H48A 111.9 . . ?
Cl5 C48 H48A 111.9 . . ?
Cl6 C48 H48A 111.9 . . ?
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 C1 1.418(7) . ?
O1 C29 1.439(6) . ?
O2 C8 1.423(7) . ?
O2 C7 1.425(7) . ?
O3 C12 1.380(7) . ?
O3 C15 1.435(8) . ?
O4 C23 1.374(8) . ?
O4 C22 1.426(8) . ?
N1 C2 1.331(7) . ?
N1 C6 1.348(7) . ?
N2 C36 1.489(7) . ?
N2 C37 1.493(6) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
C1 C2 1.507(8) . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C3 1.388(7) . ?
C3 C4 1.382(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.381(7) . ?
C4 C30 1.487(7) . ?
C5 C6 1.379(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.495(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.497(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.376(9) . ?
C9 C10 1.388(9) . ?
C10 C11 1.398(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.368(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.372(9) . ?
C13 C14 1.366(9) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.511(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.364(9) . ?
C16 C21 1.377(9) . ?
C17 C18 1.378(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.390(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.374(10) . ?
C19 C22 1.515(9) . ?
C20 C21 1.372(10) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.366(9) . ?
C23 C28 1.382(9) . ?
C24 C25 1.392(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.386(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.370(9) . ?
C26 C29 1.494(9) . ?
C27 C28 1.394(10) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C35 1.372(7) . ?
C30 C31 1.377(7) . ?
C31 C32 1.384(8) . ?
C31 H31A 0.9300 . ?
C32 C33 1.361(8) . ?
C32 H32A 0.9300 . ?
C33 C34 1.376(8) . ?
C33 C36 1.522(7) . ?
C34 C35 1.381(8) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.510(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.537(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.520(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.479(11) . ?
C40 C46 1.487(12) . ?
C40 H40A 0.9800 . ?
C41 C42 1.454(13) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.380(15) . ?
C42 H42A 0.9300 . ?
C43 C44 1.352(15) . ?
C43 H43A 0.9300 . ?
C44 C45 1.423(14) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.405(13) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
P1 F1 1.484(6) . ?
P1 F6 1.502(6) . ?
P1 F5 1.509(6) . ?
P1 F4 1.528(6) . ?
P1 F2 1.574(6) . ?
P1 F3 1.576(5) . ?
C47 Cl1 1.724(9) . ?
C47 Cl2 1.733(9) . ?
C47 Cl3 1.762(10) . ?
C47 H47A 0.9800 . ?
C49 Cl9 1.695(10) . ?
C49 Cl7 1.743(9) . ?
C49 Cl8 1.762(11) . ?
C49 H49A 0.9800 . ?
C50 Cl10 1.716(11) . ?
C50 Cl12 1.731(11) . ?
C50 Cl11 1.783(12) . ?
C50 H50A 0.9800 . ?
C48 Cl4 1.712(15) . ?
C48 Cl5 1.720(13) . ?
C48 Cl6 1.777(15) . ?
C48 H48A 0.9800 . ?
