#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/13/7001329.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_7001329
loop_
_publ_author_name
'Ravikumar, I.'
'Lakshminarayanan, P. S.'
'Arunachalam, M.'
'Suresh, E.'
'Ghosh, Pradyut'
_publ_section_title
;
 Anion complexation of a pentafluorophenyl-substituted tripodal urea
 receptor in solution and the solid state: selectivity toward phosphate
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              4160
_journal_page_last               4168
_journal_paper_doi               10.1039/b820322a
_journal_year                    2009
_chemical_formula_sum            'C43 H54 F16 N8 O3'
_chemical_formula_weight         1034.94
_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                108.729(2)
_cell_angle_beta                 92.717(2)
_cell_angle_gamma                108.518(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9366(13)
_cell_length_b                   13.3131(13)
_cell_length_c                   15.2703(15)
_cell_measurement_reflns_used    5420
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.5
_cell_volume                     2328.8(4)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'ORTEP, MERCURY'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16364
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.9507
_exptl_absorpt_correction_T_min  0.9255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCKS
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         8118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+1.5215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                6755
_reflns_number_total             8118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820322a.txt
_cod_data_source_block           94psm
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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               7001329
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.14023(13) -0.08646(12) 0.15241(11) 0.0303(4) Uani 1 d . . .
F2 F 0.26205(13) -0.18127(13) 0.03980(12) 0.0354(4) Uani 1 d . . .
F3 F 0.39519(13) -0.06745(14) -0.05466(11) 0.0364(4) Uani 1 d . . .
F4 F 0.40500(13) 0.14704(14) -0.03490(11) 0.0351(4) Uani 1 d . . .
F5 F 0.27579(12) 0.23972(12) 0.07112(10) 0.0274(4) Uani 1 d . . .
F6 F 0.34476(13) 0.22535(14) 0.30516(10) 0.0329(4) Uani 1 d . . .
F7 F 0.53887(14) 0.20092(16) 0.34242(12) 0.0432(4) Uani 1 d . . .
F8 F 0.66163(13) 0.31099(16) 0.51736(12) 0.0431(5) Uani 1 d . . .
F9 F 0.58970(13) 0.45044(15) 0.65271(11) 0.0359(4) Uani 1 d . . .
F10 F 0.40271(12) 0.48339(12) 0.61462(10) 0.0280(4) Uani 1 d . . .
F11 F 0.22614(12) 0.79117(12) 0.38145(10) 0.0272(3) Uani 1 d . . .
F12 F 0.35136(14) 0.95666(12) 0.32764(11) 0.0348(4) Uani 1 d . . .
F13 F 0.46075(13) 0.90852(13) 0.18105(11) 0.0336(4) Uani 1 d . . .
F14 F 0.44079(12) 0.68907(13) 0.08755(10) 0.0308(4) Uani 1 d . . .
F15 F 0.30391(12) 0.52068(12) 0.13241(10) 0.0272(4) Uani 1 d . . .
F16 F 0.15239(11) 0.34619(11) 0.27709(9) 0.0192(3) Uani 1 d . . .
O1 O -0.03124(14) -0.02702(14) 0.10025(12) 0.0228(4) Uani 1 d . . .
O2 O 0.19537(14) 0.32830(15) 0.56573(12) 0.0229(4) Uani 1 d . . .
O3 O 0.03957(14) 0.63006(15) 0.26471(12) 0.0243(4) Uani 1 d . . .
N1 N -0.12099(16) 0.27771(16) 0.33636(14) 0.0179(4) Uani 1 d . . .
N2 N -0.03556(18) 0.14144(19) 0.19701(16) 0.0236(5) Uani 1 d . . .
N3 N 0.12920(18) 0.12716(19) 0.16136(15) 0.0212(5) Uani 1 d . . .
N4 N 0.08419(17) 0.34207(19) 0.45336(16) 0.0217(5) Uani 1 d . . .
N5 N 0.26347(17) 0.36249(18) 0.43822(16) 0.0203(5) Uani 1 d . . .
N6 N 0.00680(17) 0.46970(18) 0.29879(15) 0.0196(5) Uani 1 d . . .
N7 N 0.17901(17) 0.56171(19) 0.27507(15) 0.0201(5) Uani 1 d . . .
N8 N 0.21369(17) 0.27841(16) 0.79986(14) 0.0183(4) Uani 1 d . . .
C1 C -0.1938(2) 0.1879(2) 0.25240(18) 0.0231(6) Uani 1 d . . .
H1A H -0.2044 0.2205 0.2058 0.028 Uiso 1 calc R . .
H1B H -0.2655 0.1554 0.2684 0.028 Uiso 1 calc R . .
C2 C -0.1478(2) 0.0949(2) 0.21083(18) 0.0225(6) Uani 1 d . . .
H2A H -0.1500 0.0528 0.2525 0.027 Uiso 1 calc R . .
H2B H -0.1934 0.0429 0.1512 0.027 Uiso 1 calc R . .
C3 C 0.0161(2) 0.0724(2) 0.14891(16) 0.0194(5) Uani 1 d . . .
C4 C 0.1971(2) 0.0773(2) 0.10963(17) 0.0201(5) Uani 1 d . . .
C5 C 0.1990(2) -0.0290(2) 0.10250(17) 0.0228(6) Uani 1 d . . .
C6 C 0.2642(2) -0.0771(2) 0.04746(18) 0.0250(6) Uani 1 d . . .
C7 C 0.3342(2) -0.0193(2) 0.00063(17) 0.0248(6) Uani 1 d . . .
C8 C 0.3389(2) 0.0893(2) 0.01109(18) 0.0245(6) Uani 1 d . . .
C9 C 0.2711(2) 0.1348(2) 0.06392(17) 0.0200(5) Uani 1 d . . .
C10 C -0.1149(2) 0.2393(2) 0.41628(17) 0.0202(5) Uani 1 d . . .
H10A H -0.1097 0.1645 0.3940 0.024 Uiso 1 calc R . .
H10B H -0.1824 0.2335 0.4426 0.024 Uiso 1 calc R . .
C11 C -0.0172(2) 0.3185(2) 0.49216(18) 0.0235(6) Uani 1 d . . .
H11A H -0.0292 0.3889 0.5232 0.028 Uiso 1 calc R . .
H11B H -0.0105 0.2845 0.5386 0.028 Uiso 1 calc R . .
C12 C 0.1803(2) 0.3432(2) 0.49150(16) 0.0182(5) Uani 1 d . . .
C13 C 0.3632(2) 0.3502(2) 0.45939(17) 0.0202(5) Uani 1 d . . .
C14 C 0.4039(2) 0.2817(2) 0.39187(17) 0.0237(6) Uani 1 d . . .
C15 C 0.5031(2) 0.2684(2) 0.4097(2) 0.0288(6) Uani 1 d . . .
C16 C 0.5655(2) 0.3243(2) 0.4985(2) 0.0287(6) Uani 1 d . . .
C17 C 0.5284(2) 0.3935(2) 0.56698(18) 0.0262(6) Uani 1 d . . .
C18 C 0.4299(2) 0.4074(2) 0.54743(18) 0.0227(6) Uani 1 d . . .
C19 C -0.1523(2) 0.3783(2) 0.35957(18) 0.0205(5) Uani 1 d . . .
H19A H -0.1222 0.4257 0.4246 0.025 Uiso 1 calc R . .
H19B H -0.2322 0.3553 0.3524 0.025 Uiso 1 calc R . .
C20 C -0.1104(2) 0.4464(2) 0.29701(18) 0.0216(5) Uani 1 d . . .
H20A H -0.1494 0.4039 0.2333 0.026 Uiso 1 calc R . .
H20B H -0.1244 0.5170 0.3190 0.026 Uiso 1 calc R . .
C21 C 0.0712(2) 0.5581(2) 0.27802(16) 0.0188(5) Uani 1 d . . .
C22 C 0.2547(2) 0.6492(2) 0.25474(17) 0.0193(5) Uani 1 d . . .
C23 C 0.2722(2) 0.7623(2) 0.30485(17) 0.0223(6) Uani 1 d . . .
C24 C 0.3387(2) 0.8488(2) 0.27931(18) 0.0241(6) Uani 1 d . . .
C25 C 0.3949(2) 0.8242(2) 0.20581(18) 0.0251(6) Uani 1 d . . .
C26 C 0.3850(2) 0.7140(2) 0.15850(17) 0.0230(6) Uani 1 d . . .
C27 C 0.3146(2) 0.6279(2) 0.18249(17) 0.0211(5) Uani 1 d . . .
C28 C 0.1139(2) 0.2284(2) 0.72243(17) 0.0184(5) Uani 1 d . . .
H28A H 0.0638 0.2692 0.7418 0.022 Uiso 1 calc R . .
H28B H 0.1388 0.2418 0.6669 0.022 Uiso 1 calc R . .
C29 C 0.0495(2) 0.1026(2) 0.69561(17) 0.0206(5) Uani 1 d . . .
H29A H 0.0936 0.0594 0.6644 0.025 Uiso 1 calc R . .
H29B H 0.0339 0.0854 0.7518 0.025 Uiso 1 calc R . .
C30 C -0.0580(2) 0.0685(2) 0.63119(19) 0.0278(6) Uani 1 d . . .
H30A H -0.0421 0.0898 0.5769 0.033 Uiso 1 calc R . .
H30B H -0.1029 0.1097 0.6638 0.033 Uiso 1 calc R . .
C31 C -0.1230(2) -0.0574(2) 0.5986(2) 0.0369(7) Uani 1 d . . .
H31A H -0.0806 -0.0985 0.5631 0.055 Uiso 1 calc R . .
H31B H -0.1914 -0.0743 0.5600 0.055 Uiso 1 calc R . .
H31C H -0.1380 -0.0793 0.6521 0.055 Uiso 1 calc R . .
C32 C 0.1782(2) 0.2773(2) 0.89356(17) 0.0203(5) Uani 1 d . . .
H32A H 0.1416 0.1991 0.8879 0.024 Uiso 1 calc R . .
H32B H 0.2442 0.3083 0.9405 0.024 Uiso 1 calc R . .
C33 C 0.1020(2) 0.3421(2) 0.92880(18) 0.0253(6) Uani 1 d . . .
H33A H 0.0401 0.3195 0.8796 0.030 Uiso 1 calc R . .
H33B H 0.1416 0.4227 0.9456 0.030 Uiso 1 calc R . .
C34 C 0.0596(2) 0.3180(2) 1.01422(18) 0.0251(6) Uani 1 d . . .
H34A H 0.0218 0.2371 0.9974 0.030 Uiso 1 calc R . .
H34B H 0.1217 0.3419 1.0635 0.030 Uiso 1 calc R . .
C35 C -0.0193(2) 0.3795(3) 1.0505(2) 0.0354(7) Uani 1 d . . .
H35A H 0.0201 0.4598 1.0736 0.053 Uiso 1 calc R . .
H35B H -0.0498 0.3572 1.1003 0.053 Uiso 1 calc R . .
H35C H -0.0779 0.3604 1.0004 0.053 Uiso 1 calc R . .
C36 C 0.2749(2) 0.39819(19) 0.80405(17) 0.0197(5) Uani 1 d . . .
H36A H 0.2233 0.4384 0.8114 0.024 Uiso 1 calc R . .
H36B H 0.3000 0.3944 0.7446 0.024 Uiso 1 calc R . .
C37 C 0.3739(2) 0.4664(2) 0.88226(18) 0.0252(6) Uani 1 d . . .
H37A H 0.4122 0.4171 0.8900 0.030 Uiso 1 calc R . .
H37B H 0.3483 0.4955 0.9406 0.030 Uiso 1 calc R . .
C38 C 0.4543(2) 0.5651(2) 0.86200(19) 0.0268(6) Uani 1 d . . .
H38A H 0.5152 0.6062 0.9141 0.032 Uiso 1 calc R . .
H38B H 0.4844 0.5350 0.8066 0.032 Uiso 1 calc R . .
C39 C 0.4032(3) 0.6478(2) 0.8466(2) 0.0366(7) Uani 1 d . . .
H39A H 0.3506 0.6110 0.7894 0.055 Uiso 1 calc R . .
H39B H 0.4602 0.7122 0.8424 0.055 Uiso 1 calc R . .
H39C H 0.3665 0.6723 0.8982 0.055 Uiso 1 calc R . .
C40 C 0.2871(2) 0.2079(2) 0.77889(17) 0.0203(5) Uani 1 d . . .
H40A H 0.2444 0.1315 0.7748 0.024 Uiso 1 calc R . .
H40B H 0.3472 0.2388 0.8313 0.024 Uiso 1 calc R . .
C41 C 0.3363(2) 0.2012(2) 0.68936(18) 0.0226(6) Uani 1 d . . .
H41A H 0.4079 0.2611 0.7037 0.027 Uiso 1 calc R . .
H41B H 0.2884 0.2121 0.6451 0.027 Uiso 1 calc R . .
C42 C 0.3494(2) 0.0864(2) 0.64537(19) 0.0280(6) Uani 1 d . . .
H42A H 0.3884 0.0714 0.6927 0.034 Uiso 1 calc R . .
H42B H 0.2767 0.0277 0.6241 0.034 Uiso 1 calc R . .
C43 C 0.4120(3) 0.0808(3) 0.5631(2) 0.0394(7) Uani 1 d . . .
H43A H 0.3746 0.0973 0.5166 0.059 Uiso 1 calc R . .
H43B H 0.4151 0.0062 0.5363 0.059 Uiso 1 calc R . .
H43C H 0.4857 0.1353 0.5846 0.059 Uiso 1 calc R . .
H5C H 0.239(2) 0.354(2) 0.385(2) 0.016(7) Uiso 1 d . . .
H7C H 0.193(2) 0.503(3) 0.273(2) 0.027(8) Uiso 1 d . . .
H6C H 0.031(2) 0.416(2) 0.2933(18) 0.017(7) Uiso 1 d . . .
H2C H 0.004(2) 0.207(3) 0.236(2) 0.023(7) Uiso 1 d . . .
H3C H 0.150(2) 0.195(3) 0.189(2) 0.025(8) Uiso 1 d . . .
H4C H 0.079(2) 0.342(2) 0.400(2) 0.027(8) Uiso 1 d . . .
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'
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
C19 N1 C1 110.45(19) . . ?
C19 N1 C10 112.57(19) . . ?
C1 N1 C10 112.69(19) . . ?
C3 N2 C2 120.5(2) . . ?
C3 N2 H2C 118.5(18) . . ?
C2 N2 H2C 117.1(18) . . ?
C3 N3 C4 122.3(2) . . ?
C3 N3 H3C 115(2) . . ?
C4 N3 H3C 121(2) . . ?
C12 N4 C11 124.6(2) . . ?
C12 N4 H4C 118(2) . . ?
C11 N4 H4C 117(2) . . ?
C13 N5 C12 121.2(2) . . ?
C13 N5 H5C 122.1(18) . . ?
C12 N5 H5C 111.7(19) . . ?
C21 N6 C20 121.3(2) . . ?
C21 N6 H6C 116.9(18) . . ?
C20 N6 H6C 118.1(18) . . ?
C21 N7 C22 119.5(2) . . ?
C21 N7 H7C 118.0(19) . . ?
C22 N7 H7C 120.9(19) . . ?
C40 N8 C36 110.89(18) . . ?
C40 N8 C28 110.27(18) . . ?
C36 N8 C28 106.92(17) . . ?
C40 N8 C32 106.44(18) . . ?
C36 N8 C32 111.38(18) . . ?
C28 N8 C32 110.98(18) . . ?
N1 C1 C2 112.4(2) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 110.9(2) . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
O1 C3 N2 124.1(2) . . ?
O1 C3 N3 123.6(2) . . ?
N2 C3 N3 112.4(2) . . ?
C9 C4 N3 120.5(2) . . ?
C9 C4 C5 115.9(2) . . ?
N3 C4 C5 123.5(2) . . ?
F1 C5 C6 117.5(2) . . ?
F1 C5 C4 120.9(2) . . ?
C6 C5 C4 121.6(2) . . ?
F2 C6 C5 120.3(2) . . ?
F2 C6 C7 118.7(2) . . ?
C5 C6 C7 121.0(2) . . ?
F3 C7 C6 120.7(2) . . ?
F3 C7 C8 120.7(2) . . ?
C6 C7 C8 118.6(2) . . ?
F4 C8 C9 120.2(2) . . ?
F4 C8 C7 119.9(2) . . ?
C9 C8 C7 119.8(2) . . ?
F5 C9 C8 118.4(2) . . ?
F5 C9 C4 118.5(2) . . ?
C8 C9 C4 123.0(2) . . ?
N1 C10 C11 112.5(2) . . ?
N1 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N4 C11 C10 111.0(2) . . ?
N4 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
N4 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O2 C12 N4 124.6(2) . . ?
O2 C12 N5 122.1(2) . . ?
N4 C12 N5 113.2(2) . . ?
N5 C13 C14 121.0(2) . . ?
N5 C13 C18 122.9(2) . . ?
C14 C13 C18 116.0(2) . . ?
F6 C14 C15 118.0(2) . . ?
F6 C14 C13 119.2(2) . . ?
C15 C14 C13 122.8(2) . . ?
F7 C15 C14 120.7(3) . . ?
F7 C15 C16 119.9(2) . . ?
C14 C15 C16 119.4(2) . . ?
F8 C16 C17 120.4(2) . . ?
F8 C16 C15 120.1(3) . . ?
C17 C16 C15 119.5(2) . . ?
F9 C17 C16 119.9(2) . . ?
F9 C17 C18 119.8(2) . . ?
C16 C17 C18 120.3(2) . . ?
F10 C18 C17 117.5(2) . . ?
F10 C18 C13 120.5(2) . . ?
C17 C18 C13 121.9(2) . . ?
N1 C19 C20 111.7(2) . . ?
N1 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
N1 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N6 C20 C19 109.7(2) . . ?
N6 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
N6 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O3 C21 N6 124.2(2) . . ?
O3 C21 N7 122.3(2) . . ?
N6 C21 N7 113.5(2) . . ?
C27 C22 C23 116.5(2) . . ?
C27 C22 N7 121.9(2) . . ?
C23 C22 N7 121.7(2) . . ?
F11 C23 C24 117.6(2) . . ?
F11 C23 C22 120.5(2) . . ?
C24 C23 C22 121.9(2) . . ?
F12 C24 C25 119.8(2) . . ?
F12 C24 C23 120.3(2) . . ?
C25 C24 C23 119.8(2) . . ?
F13 C25 C26 120.1(2) . . ?
F13 C25 C24 120.1(2) . . ?
C26 C25 C24 119.8(2) . . ?
F14 C26 C25 120.4(2) . . ?
F14 C26 C27 119.9(2) . . ?
C25 C26 C27 119.7(2) . . ?
F15 C27 C26 118.1(2) . . ?
F15 C27 C22 119.8(2) . . ?
C26 C27 C22 122.1(2) . . ?
C29 C28 N8 116.15(19) . . ?
C29 C28 H28A 108.3 . . ?
N8 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
N8 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C30 C29 C28 110.5(2) . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C31 112.6(2) . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N8 116.0(2) . . ?
C33 C32 H32A 108.3 . . ?
N8 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
N8 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C32 C33 C34 109.8(2) . . ?
C32 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C35 C34 C33 111.4(2) . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 C36 C37 115.22(19) . . ?
N8 C36 H36A 108.5 . . ?
C37 C36 H36A 108.5 . . ?
N8 C36 H36B 108.5 . . ?
C37 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C36 C37 C38 112.0(2) . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C37 114.3(2) . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C40 C41 115.5(2) . . ?
N8 C40 H40A 108.4 . . ?
C41 C40 H40A 108.4 . . ?
N8 C40 H40B 108.4 . . ?
C41 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 C42 110.5(2) . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C43 C42 C41 112.7(2) . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C5 1.343(3) . ?
F2 C6 1.344(3) . ?
F3 C7 1.335(3) . ?
F4 C8 1.342(3) . ?
F5 C9 1.347(3) . ?
F6 C14 1.343(3) . ?
F7 C15 1.339(3) . ?
F8 C16 1.342(3) . ?
F9 C17 1.342(3) . ?
F10 C18 1.339(3) . ?
F11 C23 1.340(3) . ?
F12 C24 1.339(3) . ?
F13 C25 1.350(3) . ?
F14 C26 1.342(3) . ?
F15 C27 1.343(3) . ?
O1 C3 1.220(3) . ?
O2 C12 1.229(3) . ?
O3 C21 1.222(3) . ?
N1 C19 1.461(3) . ?
N1 C1 1.465(3) . ?
N1 C10 1.474(3) . ?
N2 C3 1.354(3) . ?
N2 C2 1.442(3) . ?
N2 H2C 0.85(3) . ?
N3 C3 1.384(3) . ?
N3 C4 1.391(3) . ?
N3 H3C 0.81(3) . ?
N4 C12 1.342(3) . ?
N4 C11 1.450(3) . ?
N4 H4C 0.81(3) . ?
N5 C13 1.387(3) . ?
N5 C12 1.388(3) . ?
N5 H5C 0.81(3) . ?
N6 C21 1.349(3) . ?
N6 C20 1.445(3) . ?
N6 H6C 0.84(3) . ?
N7 C21 1.384(3) . ?
N7 C22 1.395(3) . ?
N7 H7C 0.85(3) . ?
N8 C40 1.512(3) . ?
N8 C36 1.517(3) . ?
N8 C28 1.520(3) . ?
N8 C32 1.526(3) . ?
C1 C2 1.513(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 C9 1.390(3) . ?
C4 C5 1.392(4) . ?
C5 C6 1.376(4) . ?
C6 C7 1.378(4) . ?
C7 C8 1.383(4) . ?
C8 C9 1.370(4) . ?
C10 C11 1.510(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.388(4) . ?
C13 C18 1.395(4) . ?
C14 C15 1.377(4) . ?
C15 C16 1.382(4) . ?
C16 C17 1.372(4) . ?
C17 C18 1.376(4) . ?
C19 C20 1.524(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22 C27 1.385(3) . ?
C22 C23 1.390(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.373(4) . ?
C25 C26 1.373(4) . ?
C26 C27 1.384(4) . ?
C28 C29 1.520(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.513(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.515(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.517(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.527(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.520(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.520(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.526(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.522(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.524(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.528(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.521(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652597
