#------------------------------------------------------------------------------
#$Date: 2021-06-04 04:05:27 +0300 (Fri, 04 Jun 2021) $
#$Revision: 265765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/31/1563139.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_1563139
loop_
_publ_author_name
'DELLA SALA, PAOLO'
'Del Regno, Rocco'
'Di Marino, Luca'
'Calabrese, Carmela'
'Palo, Carmine'
'Talotta, Carmen'
'Geremia, Silvano'
'Hickey, Neal'
'Capobianco, Amedeo'
'Neri, Placido'
'Gaeta, Carmine'
_publ_section_title
;
 An Intramolecularly Self-Templated Synthesis of Macrocycles: The
 Self-Filling Effects on the Formation of Prismarenes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02199K
_journal_year                    2021
_chemical_formula_moiety
'C65 H60 O10, C8 H20 N2, 2(C32 H12 B F24), 0.7(C H2 Cl2)'
_chemical_formula_sum            'C137.7 H105.4 B2 Cl1.4 F48 N2 O10'
_chemical_formula_weight         2931.28
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-12-09T19:09:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-12-16 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.862(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.56(3)
_cell_length_b                   17.306(2)
_cell_length_c                   22.875(7)
_cell_measurement_reflns_used    49681
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      1.212
_cell_volume                     13103(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'Area Detector'
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            121183
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.212
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       prism
_exptl_crystal_F_000             5966
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane/dichloromethane'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.52
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.00154(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         19594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0819P)²+22.5718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.202
_reflns_Friedel_coverage         0
_reflns_number_gt                13302
_reflns_number_total             19594
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02199k2.cif
_cod_data_source_block           x4esxt-21feb150653_a
_cod_original_cell_volume        13105(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C137.70 H105.40 B2 Cl1.40 F48 N2 O10'
_cod_database_code               1563139
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.997
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O201 O 0.60000(5) -0.12215(10) 0.69563(8) 0.0457(4) Uani 1 1 d . . . . .
O101 O 0.60651(4) 0.24587(10) 0.64976(8) 0.0451(4) Uani 1 1 d . . . . .
O302 O 0.43238(6) -0.16705(12) 0.55449(9) 0.0545(4) Uani 1 1 d . . . . .
O202 O 0.44380(4) 0.18217(10) 0.46166(8) 0.0432(3) Uani 1 1 d . . . . .
C209 C 0.51220(6) 0.00030(13) 0.59083(10) 0.0374(4) Uani 1 1 d . . . . .
C110 C 0.51917(6) 0.35358(13) 0.68045(10) 0.0368(4) Uani 1 1 d . . . . .
C202 C 0.57762(7) -0.05680(14) 0.66511(11) 0.0410(4) Uani 1 1 d . . . . .
C210 C 0.53028(6) 0.07323(13) 0.59273(10) 0.0372(4) Uani 1 1 d . . . . .
C102 C 0.57837(6) 0.27906(13) 0.66193(11) 0.0391(4) Uani 1 1 d . . . . .
C104 C 0.56103(6) 0.36018(13) 0.72966(11) 0.0393(4) Uani 1 1 d . . . . .
H104 H 0.569344 0.389181 0.769999 0.047 Uiso 1 1 calc R U . . .
C201 C 0.53584(7) -0.06488(14) 0.62882(10) 0.0396(4) Uani 1 1 d . . . . .
O102 O 0.42270(5) 0.44391(10) 0.63536(8) 0.0457(4) Uani 1 1 d . . . . .
C204 C 0.57304(6) 0.07793(14) 0.63359(11) 0.0408(4) Uani 1 1 d . . . . .
H204 H 0.586103 0.125721 0.637136 0.049 Uiso 1 1 calc R U . . .
C109 C 0.50831(6) 0.30723(13) 0.62158(10) 0.0378(4) Uani 1 1 d . . . . .
C208 C 0.46959(6) -0.00623(14) 0.54716(11) 0.0408(4) Uani 1 1 d . . . . .
H208 H 0.456518 -0.053248 0.545947 0.049 Uiso 1 1 calc R U . . .
C211 C 0.51620(7) -0.14241(14) 0.62541(12) 0.0426(5) Uani 1 1 d . . . . .
H21A H 0.498194 -0.156416 0.576952 0.051 Uiso 1 1 calc R U . . .
H21B H 0.537629 -0.182205 0.64622 0.051 Uiso 1 1 calc R U . . .
C206 C 0.46558(6) 0.12487(14) 0.50768(10) 0.0392(4) Uani 1 1 d . . . . .
C108 C 0.46726(6) 0.30853(14) 0.56826(11) 0.0412(4) Uani 1 1 d . . . . .
H108 H 0.459058 0.277768 0.528881 0.049 Uiso 1 1 calc R U . . .
C111 C 0.52589(6) 0.21416(13) 0.55235(11) 0.0392(4) Uani 1 1 d . . . . .
H11A H 0.506717 0.243161 0.510833 0.047 Uiso 1 1 calc R U . . .
H11B H 0.550295 0.20376 0.549706 0.047 Uiso 1 1 calc R U . . .
C101 C 0.53799(6) 0.26584(13) 0.61421(10) 0.0377(4) Uani 1 1 d . . . . .
C205 C 0.50662(6) 0.13702(13) 0.55169(10) 0.0375(4) Uani 1 1 d . . . . .
C103 C 0.58964(6) 0.32529(13) 0.71984(11) 0.0412(4) Uani 1 1 d . . . . .
H103 H 0.617466 0.332391 0.752539 0.049 Uiso 1 1 calc R U . . .
C203 C 0.59577(6) 0.01462(14) 0.66801(11) 0.0432(5) Uani 1 1 d . . . . .
H203 H 0.624349 0.019136 0.694332 0.052 Uiso 1 1 calc R U . . .
C310 C 0.51143(7) -0.14181(13) 0.73343(11) 0.0406(4) Uani 1 1 d . . . . .
C112 C 0.64801(7) 0.26279(19) 0.69408(15) 0.0596(7) Uani 1 1 d . . . . .
H11C H 0.652209 0.318742 0.695093 0.089 Uiso 1 1 calc R U . . .
H11D H 0.66402 0.236822 0.677716 0.089 Uiso 1 1 calc R U . . .
H11E H 0.656482 0.244521 0.740056 0.089 Uiso 1 1 calc R U . . .
C107 C 0.43918(6) 0.35307(14) 0.57221(11) 0.0413(4) Uani 1 1 d . . . . .
H107 H 0.412121 0.354317 0.535002 0.05 Uiso 1 1 calc R U . . .
C305 C 0.49182(7) -0.14471(13) 0.66063(11) 0.0417(4) Uani 1 1 d . . . . .
C307 C 0.42747(7) -0.15467(15) 0.65599(12) 0.0478(5) Uani 1 1 d . . . . .
H307 H 0.398934 -0.15981 0.629354 0.057 Uiso 1 1 calc R U . . .
C106 C 0.45010(6) 0.39711(13) 0.63107(11) 0.0399(4) Uani 1 1 d . . . . .
C105 C 0.48920(6) 0.39587(13) 0.68660(10) 0.0376(4) Uani 1 1 d . . . . .
C306 C 0.45045(7) -0.15581(14) 0.62374(12) 0.0450(5) Uani 1 1 d . . . . .
C213 C 0.40142(7) 0.18550(17) 0.43630(12) 0.0509(6) Uani 1 1 d . . . . .
H21C H 0.387933 0.14239 0.40487 0.076 Uiso 1 1 calc R U . . .
H21D H 0.390559 0.234481 0.412228 0.076 Uiso 1 1 calc R U . . .
H21E H 0.396663 0.181927 0.474388 0.076 Uiso 1 1 calc R U . . .
C207 C 0.44723(6) 0.05408(14) 0.50699(10) 0.0407(5) Uani 1 1 d . . . . .
H207 H 0.418851 0.048274 0.478106 0.049 Uiso 1 1 calc R U . . .
C511 C 0.5 0.44317(18) 0.75 0.0405(6) Uani 1 2 d S T P . .
H51A H 0.523129 0.476967 0.76004 0.049 Uiso 1 1 d R U . . .
C308 C 0.44586(7) -0.14626(14) 0.72514(12) 0.0452(5) Uani 1 1 d . . . . .
H308 H 0.42983 -0.143363 0.745647 0.054 Uiso 1 1 calc R U . . .
C313 C 0.39515(8) -0.20798(17) 0.52124(13) 0.0521(6) Uani 1 1 d . . . . .
H31A H 0.397707 -0.255425 0.546538 0.078 Uiso 1 1 calc R U . . .
H31B H 0.38829 -0.221202 0.474847 0.078 Uiso 1 1 calc R U . . .
H31C H 0.373786 -0.17552 0.519396 0.078 Uiso 1 1 calc R U . . .
C212 C 0.64223(8) -0.11478(18) 0.74264(15) 0.0602(7) Uani 1 1 d . . . . .
H21F H 0.655579 -0.095817 0.718744 0.09 Uiso 1 1 calc R U . . .
H21G H 0.653428 -0.16528 0.76296 0.09 Uiso 1 1 calc R U . . .
H21H H 0.646736 -0.078173 0.778569 0.09 Uiso 1 1 calc R U . . .
C113 C 0.38550(7) 0.45978(18) 0.57516(13) 0.0533(6) Uani 1 1 d . . . . .
H11F H 0.390585 0.475886 0.539145 0.08 Uiso 1 1 calc R U . . .
H11G H 0.371474 0.501285 0.58394 0.08 Uiso 1 1 calc R U . . .
H11H H 0.368694 0.413167 0.560704 0.08 Uiso 1 1 calc R U . . .
N1 N 0.4588(5) 0.1277(9) 0.7041(10) 0.040(2) Uani 0.5 1 d . . P A -1
C2 C 0.48849(15) 0.0951(4) 0.6875(3) 0.0540(13) Uani 0.5 1 d . . P A -1
H2A H 0.497741 0.137081 0.669322 0.065 Uiso 0.5 1 calc R U P A -1
H2B H 0.474511 0.056241 0.650843 0.065 Uiso 0.5 1 calc R U P A -1
C3 C 0.52491(15) 0.0577(4) 0.7461(3) 0.0543(12) Uani 0.5 1 d . . P A -1
H3A H 0.516094 0.013913 0.763179 0.065 Uiso 0.5 1 calc R U P A -1
H3B H 0.542452 0.036875 0.729926 0.065 Uiso 0.5 1 calc R U P A -1
N4 N 0.5480(5) 0.1117(9) 0.8014(10) 0.0385(19) Uani 0.5 1 d . . P A -1
C5 C 0.51997(15) 0.1454(4) 0.8247(3) 0.0509(12) Uani 0.5 1 d . . P A -1
H5A H 0.512026 0.103773 0.845218 0.061 Uiso 0.5 1 calc R U P A -1
H5B H 0.534798 0.185178 0.860017 0.061 Uiso 0.5 1 calc R U P A -1
C6 C 0.48264(14) 0.1808(3) 0.7661(3) 0.0495(11) Uani 0.5 1 d . . P A -1
H6A H 0.490628 0.227796 0.751182 0.059 Uiso 0.5 1 calc R U P A -1
H6B H 0.464525 0.197198 0.782556 0.059 Uiso 0.5 1 calc R U P A -1
C7 C 0.42645(15) 0.1711(4) 0.6484(3) 0.0566(13) Uani 0.5 1 d . . P A -1
H7A H 0.41232 0.137772 0.608218 0.085 Uiso 0.5 1 calc R U P A -1
H7B H 0.437815 0.215727 0.637682 0.085 Uiso 0.5 1 calc R U P A -1
H7C H 0.407384 0.18891 0.6618 0.085 Uiso 0.5 1 calc R U P A -1
C8 C 0.44010(16) 0.0635(4) 0.7260(3) 0.0582(13) Uani 0.5 1 d . . P A -1
H8A H 0.422732 0.08672 0.740854 0.087 Uiso 0.5 1 calc R U P A -1
H8B H 0.461689 0.033911 0.763591 0.087 Uiso 0.5 1 calc R U P A -1
H8C H 0.423989 0.028931 0.687356 0.087 Uiso 0.5 1 calc R U P A -1
C9 C 0.56759(16) 0.1757(4) 0.7849(3) 0.0639(16) Uani 0.5 1 d . . P A -1
H9A H 0.585654 0.153889 0.770871 0.096 Uiso 0.5 1 calc R U P A -1
H9B H 0.5832 0.208224 0.825247 0.096 Uiso 0.5 1 calc R U P A -1
H9C H 0.546783 0.207094 0.74775 0.096 Uiso 0.5 1 calc R U P A -1
C10 C 0.58142(15) 0.0685(4) 0.8622(3) 0.0546(13) Uani 0.5 1 d . . P A -1
H10A H 0.569458 0.029528 0.877713 0.082 Uiso 0.5 1 calc R U P A -1
H10B H 0.597307 0.105041 0.899236 0.082 Uiso 0.5 1 calc R U P A -1
H10C H 0.599019 0.043039 0.848871 0.082 Uiso 0.5 1 calc R U P A -1
B1 B 0.29747(7) 0.50775(15) 0.33717(12) 0.0371(5) Uani 1 1 d . . . B -1
C11 C 0.27912(6) 0.43802(13) 0.36283(11) 0.0390(4) Uani 1 1 d . . . B -1
C12 C 0.29941(6) 0.36890(13) 0.39255(11) 0.0399(4) Uani 1 1 d . . . B -1
H2 H 0.32513 0.360281 0.397541 0.048 Uiso 1 1 calc R U . B -1
C13 C 0.28322(6) 0.31207(14) 0.41516(11) 0.0420(5) Uani 1 1 d . . . B -1
C14 C 0.24577(7) 0.32185(15) 0.40859(12) 0.0447(5) Uani 1 1 d . . . B -1
H4 H 0.234598 0.28311 0.423515 0.054 Uiso 1 1 calc R U . B -1
C15 C 0.22509(6) 0.38972(15) 0.37966(11) 0.0442(5) Uani 1 1 d . . . B -1
C16 C 0.24130(6) 0.44662(14) 0.35772(11) 0.0420(5) Uani 1 1 d . . . B -1
H6 H 0.226392 0.492809 0.338649 0.05 Uiso 1 1 calc R U . B -1
C17 C 0.34581(6) 0.49527(13) 0.36712(11) 0.0378(4) Uani 1 1 d . . . B -1
C18 C 0.35844(6) 0.43699(14) 0.33904(11) 0.0414(4) Uani 1 1 d . . . B -1
H8 H 0.33876 0.403433 0.305622 0.05 Uiso 1 1 calc R U . B -1
C19 C 0.39887(7) 0.42702(15) 0.35873(12) 0.0451(5) Uani 1 1 d . . . B -1
C20 C 0.42853(7) 0.47435(15) 0.40780(13) 0.0458(5) Uani 1 1 d . . . B -1
H10 H 0.456075 0.467842 0.421085 0.055 Uiso 1 1 calc R U . B -1
C21 C 0.41709(6) 0.53118(14) 0.43692(11) 0.0416(5) Uani 1 1 d . . . B -1
C22 C 0.37637(6) 0.54199(13) 0.41652(11) 0.0392(4) Uani 1 1 d . . . B -1
H12 H 0.369366 0.582207 0.436847 0.047 Uiso 1 1 calc R U . B -1
C23 C 0.27505(6) 0.51080(13) 0.25326(11) 0.0373(4) Uani 1 1 d . . . B -1
C24 C 0.23507(6) 0.48809(14) 0.20854(11) 0.0406(4) Uani 1 1 d . . . B -1
H14 H 0.21946 0.46881 0.226692 0.049 Uiso 1 1 calc R U . B -1
C25 C 0.21754(6) 0.49299(14) 0.13812(11) 0.0429(5) Uani 1 1 d . . . B -1
C26 C 0.23845(6) 0.52145(15) 0.10866(11) 0.0435(5) Uani 1 1 d . . . B -1
H16 H 0.226232 0.524704 0.060598 0.052 Uiso 1 1 calc R U . B -1
C27 C 0.27800(6) 0.54511(14) 0.15193(11) 0.0419(5) Uani 1 1 d . . . B -1
C28 C 0.29557(6) 0.54015(14) 0.22214(11) 0.0407(4) Uani 1 1 d . . . B -1
H18 H 0.322619 0.557369 0.250282 0.049 Uiso 1 1 calc R U . B -1
C29 C 0.28839(6) 0.58860(13) 0.36378(11) 0.0382(4) Uani 1 1 d . . . B -1
C30 C 0.26750(6) 0.65091(13) 0.32058(11) 0.0401(4) Uani 1 1 d . . . B -1
H20 H 0.258824 0.647074 0.273601 0.048 Uiso 1 1 calc R U . B -1
C31 C 0.25908(6) 0.71830(14) 0.34450(12) 0.0420(5) Uani 1 1 d . . . B -1
C32 C 0.27150(7) 0.72765(15) 0.41249(13) 0.0462(5) Uani 1 1 d . . . B -1
H22 H 0.265961 0.773897 0.42859 0.055 Uiso 1 1 calc R U . B -1
C33 C 0.29238(7) 0.66692(15) 0.45650(12) 0.0455(5) Uani 1 1 d . . . B -1
C34 C 0.30021(7) 0.59906(14) 0.43250(11) 0.0428(5) Uani 1 1 d . . . B -1
H24 H 0.314051 0.558293 0.463769 0.051 Uiso 1 1 calc R U . B -1
C35 C 0.30662(7) 0.23983(15) 0.44594(13) 0.0486(5) Uani 1 1 d . . . B -1
C36 C 0.18495(7) 0.40295(18) 0.37351(14) 0.0534(6) Uani 1 1 d . . . B -1
C37 C 0.41051(8) 0.36808(18) 0.32410(16) 0.0582(7) Uani 1 1 d . . . B -1
C38 C 0.44897(7) 0.57972(15) 0.49286(13) 0.0481(5) Uani 1 1 d . . . B -1
C39 C 0.17523(8) 0.4666(2) 0.09352(15) 0.0619(7) Uani 1 1 d . . . B -1
C40 C 0.30250(7) 0.57713(18) 0.12376(12) 0.0514(6) Uani 1 1 d . . . B -1
C41 C 0.23637(7) 0.78115(15) 0.29399(13) 0.0470(5) Uani 1 1 d . . . B -1
C42 C 0.30553(9) 0.67278(18) 0.53037(14) 0.0574(7) Uani 1 1 d . . . B -1
F2 F 0.31324(5) 0.19921(10) 0.40253(9) 0.0614(4) Uani 1 1 d . . . B -1
F1 F 0.34378(4) 0.25436(10) 0.50031(8) 0.0594(4) Uani 1 1 d . . . B -1
F3 F 0.28868(5) 0.19145(10) 0.46786(9) 0.0635(4) Uani 1 1 d . . . B -1
F4 F 0.16888(6) 0.33701(16) 0.38179(16) 0.0720(7) Uani 0.8 1 d . . P B 1
F5 F 0.15798(6) 0.4316(2) 0.31514(12) 0.0788(9) Uani 0.8 1 d . . P B 1
F6 F 0.18742(7) 0.4489(2) 0.42190(16) 0.0946(10) Uani 0.8 1 d . . P B 1
F4B F 0.1762(3) 0.3731(7) 0.4103(5) 0.067(3) Uiso 0.2 1 d . . P C 2
F5B F 0.1754(3) 0.4765(7) 0.3743(7) 0.079(3) Uiso 0.2 1 d . . P D 2
F6B F 0.1530(5) 0.3784(9) 0.3023(8) 0.102(4) Uiso 0.2 1 d . . P E 2
F12 F 0.46400(5) 0.54526(11) 0.55379(8) 0.0652(4) Uani 1 1 d . . . . .
F11 F 0.43560(5) 0.64919(10) 0.49739(9) 0.0650(4) Uani 1 1 d . . . . .
F10 F 0.48080(4) 0.59202(10) 0.48541(8) 0.0572(4) Uani 1 1 d . . . . .
F7 F 0.41551(12) 0.39767(16) 0.27684(17) 0.1298(12) Uani 1 1 d . . . . .
F8 F 0.38432(6) 0.31114(14) 0.29616(14) 0.0966(8) Uani 1 1 d . . . . .
F9 F 0.44529(6) 0.33369(15) 0.36655(14) 0.1061(9) Uani 1 1 d . . . . .
F18 F 0.30710(5) 0.65442(11) 0.13219(10) 0.0686(5) Uani 1 1 d . . . . .
F17 F 0.34018(5) 0.54970(12) 0.15569(8) 0.0640(4) Uani 1 1 d . . . . .
F16 F 0.28650(5) 0.56335(14) 0.05743(8) 0.0770(6) Uani 1 1 d . . . . .
F15 F 0.16674(16) 0.4044(4) 0.1084(3) 0.183(3) Uani 0.8 1 d . . P B 1
F14 F 0.16033(8) 0.4723(3) 0.02964(10) 0.1056(13) Uani 0.8 1 d . . P B 1
F13 F 0.14992(7) 0.5130(3) 0.10494(18) 0.1248(14) Uani 0.8 1 d . . P B 1
F15B F 0.1782(3) 0.4025(6) 0.0505(6) 0.076(3) Uiso 0.2 1 d . . P F 2
F14B F 0.1516(4) 0.5179(8) 0.0541(8) 0.096(4) Uiso 0.2 1 d . . P G 2
F13B F 0.1639(3) 0.4034(6) 0.1190(6) 0.0426(18) Uiso 0.2 1 d . . P H 2
F24 F 0.28096(8) 0.63380(14) 0.54478(10) 0.0865(6) Uani 1 1 d . . . . .
F23 F 0.30562(7) 0.74465(11) 0.55064(9) 0.0780(6) Uani 1 1 d . . . . .
F22 F 0.34265(6) 0.64536(15) 0.57121(9) 0.0887(7) Uani 1 1 d . . . . .
F19 F 0.22580(5) 0.83932(9) 0.32016(9) 0.0586(4) Uani 1 1 d . . . . .
F20 F 0.20192(5) 0.75506(10) 0.23954(9) 0.0621(4) Uani 1 1 d . . . . .
F21 F 0.25790(5) 0.81172(9) 0.26880(8) 0.0560(4) Uani 1 1 d . . . . .
Cl1 Cl 0.55859(8) 0.64098(13) 0.83160(13) 0.0678(5) Uani 0.35 1 d . . P I -1
Cl2 Cl 0.48109(17) 0.6478(3) 0.7030(3) 0.0892(14) Uani 0.35 1 d . . P I -1
C1L C 0.5086(5) 0.6475(13) 0.7933(10) 0.060(4) Uiso 0.35 1 d . . P I -1
H1A H 0.502062 0.695568 0.809035 0.071 Uiso 0.35 1 calc R U P I -1
H1B H 0.498894 0.603702 0.808821 0.071 Uiso 0.35 1 calc R U P I -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1456 0.155 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.017 0.01 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0015 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
C202 O201 C212 119.1(2) . . ?
C102 O101 C112 119.14(19) . . ?
C306 O302 C313 117.50(19) . . ?
C206 O202 C213 117.57(19) . . ?
C208 C209 C201 120.7(2) . . ?
C208 C209 C210 117.4(2) . . ?
C201 C209 C210 121.86(19) . . ?
C104 C110 C109 117.06(19) . . ?
C104 C110 C105 121.7(2) . . ?
C109 C110 C105 121.05(19) . . ?
O201 C202 C201 117.0(2) . . ?
O201 C202 C203 122.1(2) . . ?
C201 C202 C203 120.9(2) . . ?
C204 C210 C209 117.0(2) . . ?
C204 C210 C205 121.4(2) . . ?
C209 C210 C205 121.51(18) . . ?
O101 C102 C101 117.1(2) . . ?
O101 C102 C103 122.08(19) . . ?
C101 C102 C103 120.9(2) . . ?
C103 C104 C110 121.1(2) . . ?
C103 C104 H104 119.5 . . ?
C110 C104 H104 119.5 . . ?
C202 C201 C209 117.8(2) . . ?
C202 C201 C211 120.8(2) . . ?
C209 C201 C211 121.22(19) . . ?
C106 O102 C113 118.53(19) . . ?
C203 C204 C210 121.1(2) . . ?
C203 C204 H204 119.5 . . ?
C210 C204 H204 119.5 . . ?
C108 C109 C101 120.9(2) . . ?
C108 C109 C110 117.28(19) . . ?
C101 C109 C110 121.65(19) . . ?
C207 C208 C209 121.0(2) . . ?
C207 C208 H208 119.5 . . ?
C209 C208 H208 119.5 . . ?
C305 C211 C201 114.99(19) . . ?
C305 C211 H21A 108.5 . . ?
C201 C211 H21A 108.5 . . ?
C305 C211 H21B 108.5 . . ?
C201 C211 H21B 108.5 . . ?
H21A C211 H21B 107.5 . . ?
O202 C206 C205 117.9(2) . . ?
O202 C206 C207 120.79(19) . . ?
C205 C206 C207 121.2(2) . . ?
C107 C108 C109 121.6(2) . . ?
C107 C108 H108 119.2 . . ?
C109 C108 H108 119.2 . . ?
C205 C111 C101 115.90(18) . . ?
C205 C111 H11A 108.3 . . ?
C101 C111 H11A 108.3 . . ?
C205 C111 H11B 108.3 . . ?
C101 C111 H11B 108.3 . . ?
H11A C111 H11B 107.4 . . ?
C102 C101 C109 117.9(2) . . ?
C102 C101 C111 120.72(19) . . ?
C109 C101 C111 121.21(18) . . ?
C206 C205 C210 117.7(2) . . ?
C206 C205 C111 120.6(2) . . ?
C210 C205 C111 121.66(18) . . ?
C104 C103 C102 121.1(2) . . ?
C104 C103 H103 119.5 . . ?
C102 C103 H103 119.5 . . ?
C204 C203 C202 121.3(2) . . ?
C204 C203 H203 119.4 . . ?
C202 C203 H203 119.4 . . ?
C308 C310 C310 117.8(3) 2_656 2_656 ?
C308 C310 C305 120.9(2) 2_656 . ?
C310 C310 C305 121.0(3) 2_656 . ?
O101 C112 H11C 109.5 . . ?
O101 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
O101 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C108 C107 C106 120.5(2) . . ?
C108 C107 H107 119.7 . . ?
C106 C107 H107 119.7 . . ?
C306 C305 C310 118.0(2) . . ?
C306 C305 C211 120.9(2) . . ?
C310 C305 C211 120.9(2) . . ?
C308 C307 C306 120.8(2) . . ?
C308 C307 H307 119.6 . . ?
C306 C307 H307 119.6 . . ?
O102 C106 C105 117.3(2) . . ?
O102 C106 C107 121.51(19) . . ?
C105 C106 C107 121.2(2) . . ?
C106 C105 C110 118.1(2) . . ?
C106 C105 C511 120.05(18) . . ?
C110 C105 C511 121.75(17) . . ?
O302 C306 C305 117.8(2) . . ?
O302 C306 C307 121.2(2) . . ?
C305 C306 C307 121.0(2) . . ?
O202 C213 H21C 109.5 . . ?
O202 C213 H21D 109.5 . . ?
H21C C213 H21D 109.5 . . ?
O202 C213 H21E 109.5 . . ?
H21C C213 H21E 109.5 . . ?
H21D C213 H21E 109.5 . . ?
C208 C207 C206 121.1(2) . . ?
C208 C207 H207 119.5 . . ?
C206 C207 H207 119.5 . . ?
C105 C511 C105 115.1(3) 2_656 . ?
C105 C511 H51A 108.8 2_656 . ?
C105 C511 H51A 108.2 . . ?
C105 C511 H51A 108.16(10) 2_656 2_656 ?
C105 C511 H51A 108.80(10) . 2_656 ?
H51A C511 H51A 107.6 . 2_656 ?
C307 C308 C310 120.9(2) . 2_656 ?
C307 C308 H308 119.6 . . ?
C310 C308 H308 119.6 2_656 . ?
O302 C313 H31A 109.5 . . ?
O302 C313 H31B 109.5 . . ?
H31A C313 H31B 109.5 . . ?
O302 C313 H31C 109.5 . . ?
H31A C313 H31C 109.5 . . ?
H31B C313 H31C 109.5 . . ?
O201 C212 H21F 109.5 . . ?
O201 C212 H21G 109.5 . . ?
H21F C212 H21G 109.5 . . ?
O201 C212 H21H 109.5 . . ?
H21F C212 H21H 109.5 . . ?
H21G C212 H21H 109.5 . . ?
O102 C113 H11F 109.5 . . ?
O102 C113 H11G 109.5 . . ?
H11F C113 H11G 109.5 . . ?
O102 C113 H11H 109.5 . . ?
H11F C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C7 N1 C2 113.5(14) . . ?
C7 N1 C6 109.8(12) . . ?
C2 N1 C6 106.7(9) . . ?
C7 N1 C8 108.8(9) . . ?
C2 N1 C8 110.9(12) . . ?
C6 N1 C8 106.8(13) . . ?
N1 C2 C3 115.1(9) . . ?
N1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
N1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N4 C3 C2 112.0(6) . . ?
N4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
N4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 N4 C9 114.8(13) . . ?
C3 N4 C10 109.4(9) . . ?
C9 N4 C10 107.1(12) . . ?
C3 N4 C5 108.7(12) . . ?
C9 N4 C5 110.0(10) . . ?
C10 N4 C5 106.5(12) . . ?
C6 C5 N4 111.4(8) . . ?
C6 C5 H5A 109.3 . . ?
N4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
N4 C5 H5B 109.4 . . ?
H5A C5 H5B 108 . . ?
C5 C6 N1 115.1(9) . . ?
C5 C6 H6A 108.5 . . ?
N1 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
N1 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C29 B1 C17 111.88(18) . . ?
C29 B1 C11 106.30(17) . . ?
C17 B1 C11 111.00(18) . . ?
C29 B1 C23 108.72(17) . . ?
C17 B1 C23 107.16(17) . . ?
C11 B1 C23 111.83(17) . . ?
C12 C11 C16 115.3(2) . . ?
C12 C11 B1 124.21(18) . . ?
C16 C11 B1 120.46(19) . . ?
C13 C12 C11 122.4(2) . . ?
C13 C12 H2 118.8 . . ?
C11 C12 H2 118.8 . . ?
C14 C13 C12 120.9(2) . . ?
C14 C13 C35 119.9(2) . . ?
C12 C13 C35 119.2(2) . . ?
C15 C14 C13 118.0(2) . . ?
C15 C14 H4 121 . . ?
C13 C14 H4 121 . . ?
C14 C15 C16 121.2(2) . . ?
C14 C15 C36 119.3(2) . . ?
C16 C15 C36 119.5(2) . . ?
C15 C16 C11 122.2(2) . . ?
C15 C16 H6 118.9 . . ?
C11 C16 H6 118.9 . . ?
C22 C17 C18 115.92(19) . . ?
C22 C17 B1 124.7(2) . . ?
C18 C17 B1 119.28(19) . . ?
C19 C18 C17 122.1(2) . . ?
C19 C18 H8 118.9 . . ?
C17 C18 H8 118.9 . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 C37 119.0(2) . . ?
C18 C19 C37 120.2(2) . . ?
C21 C20 C19 118.5(2) . . ?
C21 C20 H10 120.8 . . ?
C19 C20 H10 120.8 . . ?
C20 C21 C22 121.0(2) . . ?
C20 C21 C38 119.1(2) . . ?
C22 C21 C38 119.9(2) . . ?
C17 C22 C21 121.9(2) . . ?
C17 C22 H12 119.1 . . ?
C21 C22 H12 119.1 . . ?
C24 C23 C28 115.3(2) . . ?
C24 C23 B1 124.31(19) . . ?
C28 C23 B1 120.37(18) . . ?
C25 C24 C23 121.8(2) . . ?
C25 C24 H14 119.1 . . ?
C23 C24 H14 119.1 . . ?
C26 C25 C24 121.8(2) . . ?
C26 C25 C39 119.1(2) . . ?
C24 C25 C39 119.1(2) . . ?
C25 C26 C27 117.4(2) . . ?
C25 C26 H16 121.3 . . ?
C27 C26 H16 121.3 . . ?
C26 C27 C28 120.8(2) . . ?
C26 C27 C40 120.5(2) . . ?
C28 C27 C40 118.7(2) . . ?
C27 C28 C23 122.8(2) . . ?
C27 C28 H18 118.6 . . ?
C23 C28 H18 118.6 . . ?
C30 C29 C34 115.3(2) . . ?
C30 C29 B1 123.42(19) . . ?
C34 C29 B1 121.22(19) . . ?
C31 C30 C29 122.1(2) . . ?
C31 C30 H20 119 . . ?
C29 C30 H20 119 . . ?
C32 C31 C30 121.5(2) . . ?
C32 C31 C41 120.7(2) . . ?
C30 C31 C41 117.7(2) . . ?
C31 C32 C33 117.6(2) . . ?
C31 C32 H22 121.2 . . ?
C33 C32 H22 121.2 . . ?
C32 C33 C34 120.9(2) . . ?
C32 C33 C42 120.0(2) . . ?
C34 C33 C42 119.0(2) . . ?
C33 C34 C29 122.5(2) . . ?
C33 C34 H24 118.7 . . ?
C29 C34 H24 118.7 . . ?
F3 C35 F2 106.3(2) . . ?
F3 C35 F1 106.2(2) . . ?
F2 C35 F1 105.2(2) . . ?
F3 C35 C13 113.5(2) . . ?
F2 C35 C13 112.8(2) . . ?
F1 C35 C13 112.1(2) . . ?
F5 C36 F6 107.8(3) . . ?
F5 C36 F4 106.4(3) . . ?
F6 C36 F4 103.3(3) . . ?
F5 C36 C15 113.5(2) . . ?
F6 C36 C15 112.6(2) . . ?
F4 C36 C15 112.4(2) . . ?
F7 C37 F8 107.2(3) . . ?
F7 C37 F9 105.1(3) . . ?
F8 C37 F9 104.8(3) . . ?
F7 C37 C19 112.7(3) . . ?
F8 C37 C19 113.8(2) . . ?
F9 C37 C19 112.6(3) . . ?
F11 C38 F10 106.4(2) . . ?
F11 C38 F12 107.3(2) . . ?
F10 C38 F12 105.47(19) . . ?
F11 C38 C21 113.07(19) . . ?
F10 C38 C21 112.6(2) . . ?
F12 C38 C21 111.5(2) . . ?
F15 C39 F14 111.2(4) . . ?
F15 C39 F13 98.2(5) . . ?
F14 C39 F13 103.0(3) . . ?
F15 C39 C25 115.9(3) . . ?
F14 C39 C25 117.1(3) . . ?
F13 C39 C25 108.9(3) . . ?
F16 C40 F17 107.3(2) . . ?
F16 C40 F18 106.8(2) . . ?
F17 C40 F18 104.3(2) . . ?
F16 C40 C27 113.5(2) . . ?
F17 C40 C27 112.5(2) . . ?
F18 C40 C27 111.8(2) . . ?
F19 C41 F21 107.1(2) . . ?
F19 C41 F20 106.5(2) . . ?
F21 C41 F20 105.6(2) . . ?
F19 C41 C31 113.1(2) . . ?
F21 C41 C31 111.86(19) . . ?
F20 C41 C31 112.2(2) . . ?
F23 C42 F22 106.2(3) . . ?
F23 C42 F24 105.2(2) . . ?
F22 C42 F24 106.9(3) . . ?
F23 C42 C33 113.4(2) . . ?
F22 C42 C33 112.8(2) . . ?
F24 C42 C33 111.8(2) . . ?
Cl1 C1L Cl2 117.1(10) . . ?
Cl1 C1L H1A 108 . . ?
Cl2 C1L H1A 108 . . ?
Cl1 C1L H1B 108 . . ?
Cl2 C1L H1B 108 . . ?
H1A C1L H1B 107.3 . . ?
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
O201 C202 1.376(3) . ?
O201 C212 1.424(3) . ?
O101 C102 1.377(3) . ?
O101 C112 1.418(3) . ?
O302 C306 1.378(3) . ?
O302 C313 1.422(3) . ?
O202 C206 1.375(3) . ?
O202 C213 1.428(3) . ?
C209 C208 1.424(3) . ?
C209 C201 1.430(3) . ?
C209 C210 1.432(3) . ?
C110 C104 1.422(3) . ?
C110 C109 1.433(3) . ?
C110 C105 1.435(3) . ?
C202 C201 1.390(3) . ?
C202 C203 1.405(3) . ?
C210 C204 1.420(3) . ?
C210 C205 1.433(3) . ?
C102 C101 1.387(3) . ?
C102 C103 1.412(3) . ?
C104 C103 1.374(3) . ?
C104 H104 0.95 . ?
C201 C211 1.523(3) . ?
O102 C106 1.374(3) . ?
O102 C113 1.415(3) . ?
C204 C203 1.371(3) . ?
C204 H204 0.95 . ?
C109 C108 1.419(3) . ?
C109 C101 1.432(3) . ?
C208 C207 1.365(3) . ?
C208 H208 0.95 . ?
C211 C305 1.520(3) . ?
C211 H21A 0.99 . ?
C211 H21B 0.99 . ?
C206 C205 1.388(3) . ?
C206 C207 1.411(3) . ?
C108 C107 1.369(3) . ?
C108 H108 0.95 . ?
C111 C205 1.524(3) . ?
C111 C101 1.530(3) . ?
C111 H11A 0.99 . ?
C111 H11B 0.99 . ?
C103 H103 0.95 . ?
C203 H203 0.95 . ?
C310 C308 1.420(3) 2_656 ?
C310 C310 1.427(4) 2_656 ?
C310 C305 1.434(3) . ?
C112 H11C 0.98 . ?
C112 H11D 0.98 . ?
C112 H11E 0.98 . ?
C107 C106 1.411(3) . ?
C107 H107 0.95 . ?
C305 C306 1.383(3) . ?
C307 C308 1.369(3) . ?
C307 C306 1.414(3) . ?
C307 H307 0.95 . ?
C106 C105 1.387(3) . ?
C105 C511 1.526(3) . ?
C213 H21C 0.98 . ?
C213 H21D 0.98 . ?
C213 H21E 0.98 . ?
C207 H207 0.95 . ?
C511 H51A 0.99 . ?
C511 H51A 0.9901 2_656 ?
C308 H308 0.95 . ?
C313 H31A 0.98 . ?
C313 H31B 0.98 . ?
C313 H31C 0.98 . ?
C212 H21F 0.98 . ?
C212 H21G 0.98 . ?
C212 H21H 0.98 . ?
C113 H11F 0.98 . ?
C113 H11G 0.98 . ?
C113 H11H 0.98 . ?
N1 C7 1.45(2) . ?
N1 C2 1.49(2) . ?
N1 C6 1.537(17) . ?
N1 C8 1.542(14) . ?
C2 C3 1.502(8) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 N4 1.45(2) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
N4 C9 1.49(2) . ?
N4 C10 1.524(15) . ?
N4 C5 1.543(15) . ?
C5 C6 1.505(7) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
B1 C29 1.634(3) . ?
B1 C17 1.637(3) . ?
B1 C11 1.651(3) . ?
B1 C23 1.653(3) . ?
C11 C12 1.400(3) . ?
C11 C16 1.410(3) . ?
C12 C13 1.399(3) . ?
C12 H2 0.95 . ?
C13 C14 1.384(3) . ?
C13 C35 1.490(3) . ?
C14 C15 1.383(3) . ?
C14 H4 0.95 . ?
C15 C16 1.391(3) . ?
C15 C36 1.498(3) . ?
C16 H6 0.95 . ?
C17 C22 1.398(3) . ?
C17 C18 1.410(3) . ?
C18 C19 1.394(3) . ?
C18 H8 0.95 . ?
C19 C20 1.386(3) . ?
C19 C37 1.495(4) . ?
C20 C21 1.381(3) . ?
C20 H10 0.95 . ?
C21 C22 1.402(3) . ?
C21 C38 1.497(3) . ?
C22 H12 0.95 . ?
C23 C24 1.400(3) . ?
C23 C28 1.403(3) . ?
C24 C25 1.393(3) . ?
C24 H14 0.95 . ?
C25 C26 1.380(3) . ?
C25 C39 1.484(3) . ?
C26 C27 1.387(3) . ?
C26 H16 0.95 . ?
C27 C28 1.389(3) . ?
C27 C40 1.496(3) . ?
C28 H18 0.95 . ?
C29 C30 1.404(3) . ?
C29 C34 1.406(3) . ?
C30 C31 1.395(3) . ?
C30 H20 0.95 . ?
C31 C32 1.382(3) . ?
C31 C41 1.499(3) . ?
C32 C33 1.391(3) . ?
C32 H22 0.95 . ?
C33 C34 1.393(3) . ?
C33 C42 1.498(4) . ?
C34 H24 0.95 . ?
C35 F3 1.337(3) . ?
C35 F2 1.344(3) . ?
C35 F1 1.355(3) . ?
C36 F5 1.298(3) . ?
C36 F6 1.326(4) . ?
C36 F4 1.357(4) . ?
C37 F7 1.297(4) . ?
C37 F8 1.318(4) . ?
C37 F9 1.327(3) . ?
C38 F11 1.333(3) . ?
C38 F10 1.340(3) . ?
C38 F12 1.344(3) . ?
C39 F15 1.223(6) . ?
C39 F14 1.270(4) . ?
C39 F13 1.388(5) . ?
C40 F16 1.334(3) . ?
C40 F17 1.335(3) . ?
C40 F18 1.350(3) . ?
C41 F19 1.337(3) . ?
C41 F21 1.339(3) . ?
C41 F20 1.350(3) . ?
C42 F23 1.327(3) . ?
C42 F22 1.332(3) . ?
C42 F24 1.335(4) . ?
Cl1 C1L 1.661(17) . ?
Cl2 C1L 1.773(15) . ?
C1L H1A 0.99 . ?
C1L H1B 0.99 . ?
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
C212 O201 C202 C201 -169.4(2) . . . . ?
C212 O201 C202 C203 12.8(3) . . . . ?
C208 C209 C210 C204 -176.67(19) . . . . ?
C201 C209 C210 C204 0.7(3) . . . . ?
C208 C209 C210 C205 -0.8(3) . . . . ?
C201 C209 C210 C205 176.58(19) . . . . ?
C112 O101 C102 C101 174.9(2) . . . . ?
C112 O101 C102 C103 -4.5(3) . . . . ?
C109 C110 C104 C103 1.8(3) . . . . ?
C105 C110 C104 C103 -173.6(2) . . . . ?
O201 C202 C201 C209 -173.55(18) . . . . ?
C203 C202 C201 C209 4.3(3) . . . . ?
O201 C202 C201 C211 1.9(3) . . . . ?
C203 C202 C201 C211 179.7(2) . . . . ?
C208 C209 C201 C202 173.66(19) . . . . ?
C210 C209 C201 C202 -3.6(3) . . . . ?
C208 C209 C201 C211 -1.8(3) . . . . ?
C210 C209 C201 C211 -179.06(19) . . . . ?
C209 C210 C204 C203 1.7(3) . . . . ?
C205 C210 C204 C203 -174.2(2) . . . . ?
C104 C110 C109 C108 -172.0(2) . . . . ?
C105 C110 C109 C108 3.5(3) . . . . ?
C104 C110 C109 C101 3.4(3) . . . . ?
C105 C110 C109 C101 178.9(2) . . . . ?
C201 C209 C208 C207 -175.2(2) . . . . ?
C210 C209 C208 C207 2.3(3) . . . . ?
C202 C201 C211 C305 113.6(2) . . . . ?
C209 C201 C211 C305 -71.1(3) . . . . ?
C213 O202 C206 C205 -155.6(2) . . . . ?
C213 O202 C206 C207 28.5(3) . . . . ?
C101 C109 C108 C107 -174.4(2) . . . . ?
C110 C109 C108 C107 1.0(3) . . . . ?
O101 C102 C101 C109 -172.6(2) . . . . ?
C103 C102 C101 C109 6.8(3) . . . . ?
O101 C102 C101 C111 2.0(3) . . . . ?
C103 C102 C101 C111 -178.6(2) . . . . ?
C108 C109 C101 C102 167.5(2) . . . . ?
C110 C109 C101 C102 -7.6(3) . . . . ?
C108 C109 C101 C111 -7.1(3) . . . . ?
C110 C109 C101 C111 177.7(2) . . . . ?
C205 C111 C101 C102 110.7(2) . . . . ?
C205 C111 C101 C109 -74.8(3) . . . . ?
O202 C206 C205 C210 -171.25(18) . . . . ?
C207 C206 C205 C210 4.7(3) . . . . ?
O202 C206 C205 C111 4.8(3) . . . . ?
C207 C206 C205 C111 -179.31(19) . . . . ?
C204 C210 C205 C206 173.09(19) . . . . ?
C209 C210 C205 C206 -2.6(3) . . . . ?
C204 C210 C205 C111 -2.9(3) . . . . ?
C209 C210 C205 C111 -178.57(18) . . . . ?
C101 C111 C205 C206 107.3(2) . . . . ?
C101 C111 C205 C210 -76.8(3) . . . . ?
C110 C104 C103 C102 -2.7(3) . . . . ?
O101 C102 C103 C104 177.6(2) . . . . ?
C101 C102 C103 C104 -1.8(4) . . . . ?
C210 C204 C203 C202 -1.1(3) . . . . ?
O201 C202 C203 C204 175.7(2) . . . . ?
C201 C202 C203 C204 -2.0(3) . . . . ?
C109 C108 C107 C106 -2.4(4) . . . . ?
C308 C310 C305 C306 167.2(2) 2_656 . . . ?
C310 C310 C305 C306 -6.8(3) 2_656 . . . ?
C308 C310 C305 C211 -7.8(3) 2_656 . . . ?
C310 C310 C305 C211 178.26(15) 2_656 . . . ?
C201 C211 C305 C306 114.6(2) . . . . ?
C201 C211 C305 C310 -70.5(3) . . . . ?
C113 O102 C106 C105 166.3(2) . . . . ?
C113 O102 C106 C107 -12.6(3) . . . . ?
C108 C107 C106 O102 178.1(2) . . . . ?
C108 C107 C106 C105 -0.8(4) . . . . ?
O102 C106 C105 C110 -173.81(19) . . . . ?
C107 C106 C105 C110 5.1(3) . . . . ?
O102 C106 C105 C511 2.0(3) . . . . ?
C107 C106 C105 C511 -179.1(2) . . . . ?
C104 C110 C105 C106 168.7(2) . . . . ?
C109 C110 C105 C106 -6.5(3) . . . . ?
C104 C110 C105 C511 -6.9(3) . . . . ?
C109 C110 C105 C511 177.8(2) . . . . ?
C313 O302 C306 C305 155.2(2) . . . . ?
C313 O302 C306 C307 -25.5(4) . . . . ?
C310 C305 C306 O302 -173.0(2) . . . . ?
C211 C305 C306 O302 2.0(4) . . . . ?
C310 C305 C306 C307 7.8(4) . . . . ?
C211 C305 C306 C307 -177.3(2) . . . . ?
C308 C307 C306 O302 177.6(2) . . . . ?
C308 C307 C306 C305 -3.2(4) . . . . ?
C209 C208 C207 C206 -0.3(3) . . . . ?
O202 C206 C207 C208 172.44(19) . . . . ?
C205 C206 C207 C208 -3.3(3) . . . . ?
C106 C105 C511 C105 112.9(2) . . . 2_656 ?
C110 C105 C511 C105 -71.48(18) . . . 2_656 ?
C306 C307 C308 C310 -2.7(4) . . . 2_656 ?
C7 N1 C2 C3 173.3(7) . . . . ?
C6 N1 C2 C3 52.2(12) . . . . ?
C8 N1 C2 C3 -63.8(12) . . . . ?
N1 C2 C3 N4 -60.1(13) . . . . ?
C2 C3 N4 C9 -66.3(9) . . . . ?
C2 C3 N4 C10 173.3(8) . . . . ?
C2 C3 N4 C5 57.4(12) . . . . ?
C3 N4 C5 C6 -54.8(12) . . . . ?
C9 N4 C5 C6 71.7(13) . . . . ?
C10 N4 C5 C6 -172.6(9) . . . . ?
N4 C5 C6 N1 53.1(11) . . . . ?
C7 N1 C6 C5 -173.3(8) . . . . ?
C2 N1 C6 C5 -49.9(12) . . . . ?
C8 N1 C6 C5 68.8(13) . . . . ?
C29 B1 C11 C12 -135.5(2) . . . . ?
C17 B1 C11 C12 -13.6(3) . . . . ?
C23 B1 C11 C12 106.0(2) . . . . ?
C29 B1 C11 C16 42.3(3) . . . . ?
C17 B1 C11 C16 164.18(19) . . . . ?
C23 B1 C11 C16 -76.2(3) . . . . ?
C16 C11 C12 C13 0.4(3) . . . . ?
B1 C11 C12 C13 178.4(2) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C11 C12 C13 C35 179.7(2) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C35 C13 C14 C15 -179.9(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C13 C14 C15 C36 -178.4(2) . . . . ?
C14 C15 C16 C11 0.9(4) . . . . ?
C36 C15 C16 C11 179.3(2) . . . . ?
C12 C11 C16 C15 -1.0(3) . . . . ?
B1 C11 C16 C15 -179.1(2) . . . . ?
C29 B1 C17 C22 8.1(3) . . . . ?
C11 B1 C17 C22 -110.5(2) . . . . ?
C23 B1 C17 C22 127.1(2) . . . . ?
C29 B1 C17 C18 -167.47(19) . . . . ?
C11 B1 C17 C18 74.0(2) . . . . ?
C23 B1 C17 C18 -48.4(3) . . . . ?
C22 C17 C18 C19 -0.7(3) . . . . ?
B1 C17 C18 C19 175.2(2) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C17 C18 C19 C37 -175.7(2) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C37 C19 C20 C21 176.7(2) . . . . ?
C19 C20 C21 C22 -1.3(4) . . . . ?
C19 C20 C21 C38 176.4(2) . . . . ?
C18 C17 C22 C21 -0.2(3) . . . . ?
B1 C17 C22 C21 -175.9(2) . . . . ?
C20 C21 C22 C17 1.2(3) . . . . ?
C38 C21 C22 C17 -176.5(2) . . . . ?
C29 B1 C23 C24 -87.5(3) . . . . ?
C17 B1 C23 C24 151.4(2) . . . . ?
C11 B1 C23 C24 29.6(3) . . . . ?
C29 B1 C23 C28 90.1(2) . . . . ?
C17 B1 C23 C28 -31.0(3) . . . . ?
C11 B1 C23 C28 -152.9(2) . . . . ?
C28 C23 C24 C25 1.4(3) . . . . ?
B1 C23 C24 C25 179.0(2) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C23 C24 C25 C39 178.9(2) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C39 C25 C26 C27 -179.6(2) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C25 C26 C27 C40 -179.6(2) . . . . ?
C26 C27 C28 C23 0.6(4) . . . . ?
C40 C27 C28 C23 -179.8(2) . . . . ?
C24 C23 C28 C27 -1.3(3) . . . . ?
B1 C23 C28 C27 -179.0(2) . . . . ?
C17 B1 C29 C30 113.6(2) . . . . ?
C11 B1 C29 C30 -125.1(2) . . . . ?
C23 B1 C29 C30 -4.6(3) . . . . ?
C17 B1 C29 C34 -68.5(3) . . . . ?
C11 B1 C29 C34 52.8(2) . . . . ?
C23 B1 C29 C34 173.31(19) . . . . ?
C34 C29 C30 C31 -0.1(3) . . . . ?
B1 C29 C30 C31 177.9(2) . . . . ?
C29 C30 C31 C32 1.0(3) . . . . ?
C29 C30 C31 C41 -179.6(2) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C41 C31 C32 C33 179.9(2) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C31 C32 C33 C42 -178.2(2) . . . . ?
C32 C33 C34 C29 1.3(4) . . . . ?
C42 C33 C34 C29 179.1(2) . . . . ?
C30 C29 C34 C33 -1.0(3) . . . . ?
B1 C29 C34 C33 -179.1(2) . . . . ?
C14 C13 C35 F3 -3.1(3) . . . . ?
C12 C13 C35 F3 177.6(2) . . . . ?
C14 C13 C35 F2 117.9(2) . . . . ?
C12 C13 C35 F2 -61.4(3) . . . . ?
C14 C13 C35 F1 -123.5(2) . . . . ?
C12 C13 C35 F1 57.2(3) . . . . ?
C14 C15 C36 F5 -136.8(3) . . . . ?
C16 C15 C36 F5 44.8(4) . . . . ?
C14 C15 C36 F6 100.4(3) . . . . ?
C16 C15 C36 F6 -78.1(3) . . . . ?
C14 C15 C36 F4 -15.9(4) . . . . ?
C16 C15 C36 F4 165.7(3) . . . . ?
C20 C19 C37 F7 -78.6(4) . . . . ?
C18 C19 C37 F7 97.8(3) . . . . ?
C20 C19 C37 F8 159.1(3) . . . . ?
C18 C19 C37 F8 -24.6(4) . . . . ?
C20 C19 C37 F9 40.0(4) . . . . ?
C18 C19 C37 F9 -143.6(3) . . . . ?
C20 C21 C38 F11 153.8(2) . . . . ?
C22 C21 C38 F11 -28.5(3) . . . . ?
C20 C21 C38 F10 33.1(3) . . . . ?
C22 C21 C38 F10 -149.2(2) . . . . ?
C20 C21 C38 F12 -85.2(3) . . . . ?
C22 C21 C38 F12 92.5(3) . . . . ?
C26 C25 C39 F15 133.9(5) . . . . ?
C24 C25 C39 F15 -45.9(6) . . . . ?
C26 C25 C39 F14 -0.5(5) . . . . ?
C24 C25 C39 F14 179.7(3) . . . . ?
C26 C25 C39 F13 -116.7(3) . . . . ?
C24 C25 C39 F13 63.5(4) . . . . ?
C26 C27 C40 F16 -14.8(4) . . . . ?
C28 C27 C40 F16 165.7(2) . . . . ?
C26 C27 C40 F17 -136.9(2) . . . . ?
C28 C27 C40 F17 43.6(3) . . . . ?
C26 C27 C40 F18 106.1(3) . . . . ?
C28 C27 C40 F18 -73.4(3) . . . . ?
C32 C31 C41 F19 -7.8(3) . . . . ?
C30 C31 C41 F19 172.8(2) . . . . ?
C32 C31 C41 F21 113.2(3) . . . . ?
C30 C31 C41 F21 -66.1(3) . . . . ?
C32 C31 C41 F20 -128.3(2) . . . . ?
C30 C31 C41 F20 52.4(3) . . . . ?
C32 C33 C42 F23 -17.7(4) . . . . ?
C34 C33 C42 F23 164.4(2) . . . . ?
C32 C33 C42 F22 -138.5(3) . . . . ?
C34 C33 C42 F22 43.6(4) . . . . ?
C32 C33 C42 F24 101.0(3) . . . . ?
C34 C33 C42 F24 -76.8(3) . . . . ?
