#------------------------------------------------------------------------------
#$Date: 2018-07-11 23:57:51 +0300 (Wed, 11 Jul 2018) $
#$Revision: 208979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/39/7103996.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_7103996
loop_
_publ_author_name
'Coles, Simon J.'
'Frey, Jeremy G.'
'Gale, Philip A.'
'Hursthouse, Michael B.'
'Light, Mark E.'
'Navakhun, Korakot'
'Thomas, Gemma L.'
_publ_section_title
;
 Anion-directed assembly: the first fluoride-directed double helix
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   5
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              568
_journal_page_last               569
_journal_paper_doi               10.1039/B210847J
_journal_year                    2003
_chemical_formula_sum            'C36 H48 F N7 O10'
_chemical_formula_weight         757.81
_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                 91.571(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.9979(13)
_cell_length_b                   22.1130(11)
_cell_length_c                   17.9782(10)
_cell_measurement_temperature    120(2)
_cell_volume                     7549.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_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  0.0696
_diffrn_reflns_av_sigmaI/netI    0.1192
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17441
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_correction_T_min  0.9800
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         9304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.2200
_refine_ls_R_factor_gt           0.1121
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_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          0.2974
_refine_ls_wR_factor_ref         0.3545
_reflns_number_gt                4256
_reflns_number_total             9304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210847j.txt
_cod_data_source_block           compound2F
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7103996
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
F1 F 0.2799(2) 0.52308(19) 0.6471(2) 0.0588(12) Uani 1 1 d . . .
F2 F 0.2539(2) 0.43829(19) 0.8227(2) 0.0687(14) Uani 1 1 d . . .
N1 N 0.1423(4) 0.5311(3) 0.6642(4) 0.0578(19) Uani 1 1 d . . .
H1 H 0.1885 0.5333 0.6628 0.069 Uiso 1 1 calc R . .
N2 N -0.0654(6) 0.4322(5) 0.5483(6) 0.087(3) Uani 1 1 d . . .
N3 N 0.1695(6) 0.3678(4) 0.4911(4) 0.072(2) Uani 1 1 d . . .
N4 N 0.3499(4) 0.5219(4) 0.8633(3) 0.062(2) Uani 1 1 d . . .
H4 H 0.3153 0.4983 0.8475 0.074 Uiso 1 1 calc R . .
N5 N 0.4946(7) 0.3426(4) 0.8355(4) 0.082(3) Uani 1 1 d . . .
N6 N 0.6011(6) 0.5265(5) 0.9355(4) 0.081(3) Uani 1 1 d . . .
O1 O 0.0456(4) 0.5762(3) 0.7122(3) 0.083(2) Uani 1 1 d . . .
O2 O -0.1027(4) 0.4673(4) 0.5833(4) 0.100(2) Uani 1 1 d . . .
O3 O -0.0884(4) 0.3953(4) 0.5076(5) 0.104(3) Uani 1 1 d . . .
O4 O 0.1466(4) 0.3316(3) 0.4482(4) 0.098(2) Uani 1 1 d . . .
O5 O 0.2341(5) 0.3706(3) 0.5072(4) 0.089(2) Uani 1 1 d . . .
O6 O 0.3752(3) 0.6162(3) 0.9031(3) 0.0796(19) Uani 1 1 d . . .
O7 O 0.4396(5) 0.3148(3) 0.8174(4) 0.099(2) Uani 1 1 d . . .
O8 O 0.5545(4) 0.3209(3) 0.8352(4) 0.092(2) Uani 1 1 d . . .
O9 O 0.6546(4) 0.4979(4) 0.9499(4) 0.096(2) Uani 1 1 d . . .
O10 O 0.5952(3) 0.5820(4) 0.9461(4) 0.099(2) Uani 1 1 d . . .
C1 C 0.2226(5) 0.5741(4) 0.7940(5) 0.054(2) Uani 1 1 d . . .
H1A H 0.2389 0.5375 0.7728 0.065 Uiso 1 1 calc R . .
C2 C 0.2628(6) 0.6030(4) 0.8481(5) 0.059(2) Uani 1 1 d . . .
C3 C 0.2408(6) 0.6559(5) 0.8776(5) 0.075(3) Uani 1 1 d . . .
H3 H 0.2698 0.6761 0.9136 0.091 Uiso 1 1 calc R . .
C4 C 0.1750(6) 0.6816(4) 0.8557(6) 0.081(3) Uani 1 1 d . . .
H4A H 0.1600 0.7186 0.8768 0.097 Uiso 1 1 calc R . .
C5 C 0.1323(5) 0.6517(4) 0.8024(5) 0.077(3) Uani 1 1 d . . .
H5 H 0.0871 0.6668 0.7881 0.092 Uiso 1 1 calc R . .
C6 C 0.1592(6) 0.5980(4) 0.7708(5) 0.065(3) Uani 1 1 d . . .
C7 C 0.1107(6) 0.5683(4) 0.7129(5) 0.067(3) Uani 1 1 d . . .
C8 C 0.1098(5) 0.4899(4) 0.6159(5) 0.055(2) Uani 1 1 d . . .
C9 C 0.0362(5) 0.4843(4) 0.6044(5) 0.063(2) Uani 1 1 d . . .
H9 H 0.0046 0.5105 0.6289 0.076 Uiso 1 1 calc R . .
C10 C 0.0121(5) 0.4412(5) 0.5579(6) 0.070(3) Uani 1 1 d . . .
C11 C 0.0530(7) 0.4019(4) 0.5185(5) 0.075(3) Uani 1 1 d . . .
H11 H 0.0337 0.3720 0.4860 0.090 Uiso 1 1 calc R . .
C12 C 0.1247(6) 0.4095(4) 0.5303(5) 0.070(3) Uani 1 1 d . . .
C13 C 0.1534(5) 0.4516(4) 0.5761(5) 0.058(2) Uani 1 1 d . . .
H13 H 0.2031 0.4551 0.5813 0.069 Uiso 1 1 calc R . .
C14 C 0.3338(6) 0.5802(5) 0.8744(5) 0.066(3) Uani 1 1 d . . .
C15 C 0.4152(5) 0.4947(4) 0.8742(4) 0.057(2) Uani 1 1 d . . .
C16 C 0.4753(6) 0.5236(4) 0.9018(5) 0.067(3) Uani 1 1 d . . .
H16 H 0.4726 0.5648 0.9165 0.080 Uiso 1 1 calc R . .
C17 C 0.5378(6) 0.4944(4) 0.9080(4) 0.055(2) Uani 1 1 d . . .
C18 C 0.5471(5) 0.4372(5) 0.8867(5) 0.070(3) Uani 1 1 d . . .
H18 H 0.5920 0.4185 0.8900 0.084 Uiso 1 1 calc R . .
C19 C 0.4869(6) 0.4058(4) 0.8587(5) 0.065(3) Uani 1 1 d . . .
C20 C 0.4195(5) 0.4338(4) 0.8529(4) 0.066(3) Uani 1 1 d . . .
H20 H 0.3792 0.4122 0.8352 0.079 Uiso 1 1 calc R . .
N7 N 0.1844(4) 0.3700(3) 0.7295(4) 0.0591(19) Uani 1 1 d . . .
H7 H 0.2133 0.3924 0.7568 0.071 Uiso 1 1 calc R . .
N8 N -0.0623(5) 0.3204(4) 0.6698(5) 0.078(2) Uani 1 1 d . . .
N9 N 0.0002(7) 0.4912(5) 0.8288(6) 0.107(3) Uani 1 1 d . . .
N10 N 0.4110(3) 0.4973(3) 0.6806(3) 0.0530(18) Uani 1 1 d . . .
H10 H 0.3653 0.4986 0.6713 0.064 Uiso 1 1 calc R . .
N11 N 0.3877(5) 0.7073(4) 0.7480(5) 0.073(2) Uani 1 1 d . . .
N12 N 0.6161(5) 0.6085(4) 0.7756(5) 0.082(2) Uani 1 1 d . . .
O11 O 0.1771(3) 0.2919(3) 0.6476(3) 0.0740(18) Uani 1 1 d . . .
O12 O -0.0435(4) 0.2812(4) 0.6281(5) 0.119(3) Uani 1 1 d . . .
O13 O -0.1254(5) 0.3301(3) 0.6799(5) 0.124(3) Uani 1 1 d . . .
O14 O -0.0649(5) 0.5083(4) 0.8179(4) 0.112(3) Uani 1 1 d . . .
O15 O 0.0418(4) 0.5162(4) 0.8724(4) 0.107(3) Uani 1 1 d . . .
O16 O 0.5070(3) 0.4374(3) 0.6730(3) 0.0672(17) Uani 1 1 d . . .
O17 O 0.3307(5) 0.7112(3) 0.7142(5) 0.100(2) Uani 1 1 d . . .
O18 O 0.4084(3) 0.7468(3) 0.7928(4) 0.0789(19) Uani 1 1 d . . .
O19 O 0.6420(4) 0.6560(3) 0.7947(5) 0.109(3) Uani 1 1 d . . .
O20 O 0.6487(4) 0.5601(4) 0.7773(5) 0.115(3) Uani 1 1 d . . .
C21 C 0.3268(5) 0.3881(4) 0.6799(4) 0.053(2) Uani 1 1 d . . .
H21 H 0.3043 0.4236 0.6972 0.063 Uiso 1 1 calc R . .
C22 C 0.3982(4) 0.3891(4) 0.6626(4) 0.051(2) Uani 1 1 d . . .
C23 C 0.4309(4) 0.3365(4) 0.6403(4) 0.057(2) Uani 1 1 d . . .
H23 H 0.4796 0.3370 0.6297 0.068 Uiso 1 1 calc R . .
C24 C 0.3934(5) 0.2835(4) 0.6335(5) 0.066(2) Uani 1 1 d . . .
H24 H 0.4166 0.2474 0.6194 0.079 Uiso 1 1 calc R . .
C25 C 0.3225(5) 0.2825(4) 0.6470(5) 0.063(2) Uani 1 1 d . . .
H25 H 0.2964 0.2463 0.6397 0.076 Uiso 1 1 calc R . .
C26 C 0.2894(5) 0.3344(4) 0.6714(4) 0.054(2) Uani 1 1 d . . .
C27 C 0.2129(5) 0.3306(4) 0.6826(5) 0.057(2) Uani 1 1 d . . .
C28 C 0.1108(6) 0.3784(4) 0.7385(5) 0.063(2) Uani 1 1 d . . .
C29 C 0.0901(5) 0.4267(4) 0.7831(5) 0.071(3) Uani 1 1 d . . .
H29 H 0.1240 0.4505 0.8098 0.085 Uiso 1 1 calc R . .
C30 C 0.0188(6) 0.4389(4) 0.7870(5) 0.069(3) Uani 1 1 d . . .
C31 C -0.0318(5) 0.4035(5) 0.7516(6) 0.085(3) Uani 1 1 d . . .
H31 H -0.0804 0.4116 0.7578 0.103 Uiso 1 1 calc R . .
C32 C -0.0112(7) 0.3573(5) 0.7082(6) 0.084(3) Uani 1 1 d . . .
C33 C 0.0613(5) 0.3425(4) 0.7000(5) 0.070(3) Uani 1 1 d . . .
H33 H 0.0753 0.3097 0.6697 0.085 Uiso 1 1 calc R . .
C34 C 0.4443(5) 0.4427(4) 0.6716(4) 0.049(2) Uani 1 1 d . . .
C35 C 0.4444(5) 0.5515(4) 0.7038(4) 0.053(2) Uani 1 1 d . . .
C36 C 0.5156(5) 0.5550(4) 0.7251(4) 0.055(2) Uani 1 1 d . . .
H36 H 0.5449 0.5203 0.7226 0.065 Uiso 1 1 calc R . .
C37 C 0.5424(5) 0.6085(4) 0.7494(5) 0.064(2) Uani 1 1 d . . .
C38 C 0.5014(6) 0.6592(4) 0.7579(5) 0.068(3) Uani 1 1 d . . .
H38 H 0.5207 0.6959 0.7767 0.081 Uiso 1 1 calc R . .
C39 C 0.4318(5) 0.6541(4) 0.7379(4) 0.054(2) Uani 1 1 d . . .
C40 C 0.4023(5) 0.6023(4) 0.7091(4) 0.057(2) Uani 1 1 d . . .
H40 H 0.3542 0.6013 0.6932 0.068 Uiso 1 1 calc R . .
N13 N 0.3240(3) 0.6259(3) 0.4522(3) 0.0514(18) Uani 1 1 d . . .
C41 C 0.3363(4) 0.6287(4) 0.3714(4) 0.060(2) Uani 1 1 d . . .
H41A H 0.3842 0.6131 0.3626 0.072 Uiso 1 1 calc R . .
H41B H 0.3356 0.6718 0.3561 0.072 Uiso 1 1 calc R . .
C42 C 0.2850(5) 0.5946(4) 0.3213(5) 0.071(3) Uani 1 1 d . . .
H42A H 0.2363 0.6058 0.3337 0.085 Uiso 1 1 calc R . .
H42B H 0.2907 0.5506 0.3298 0.085 Uiso 1 1 calc R . .
C43 C 0.2972(5) 0.6088(6) 0.2404(5) 0.101(4) Uani 1 1 d . . .
H43A H 0.2921 0.6530 0.2330 0.121 Uiso 1 1 calc R . .
H43B H 0.3463 0.5979 0.2291 0.121 Uiso 1 1 calc R . .
C44 C 0.2515(6) 0.5791(6) 0.1889(6) 0.120(4) Uani 1 1 d . . .
H44A H 0.2617 0.5356 0.1894 0.180 Uiso 1 1 calc R . .
H44B H 0.2586 0.5952 0.1389 0.180 Uiso 1 1 calc R . .
H44C H 0.2026 0.5857 0.2028 0.180 Uiso 1 1 calc R . .
C45 C 0.3882(4) 0.6517(4) 0.4941(5) 0.062(2) Uani 1 1 d . . .
H45A H 0.4303 0.6284 0.4797 0.074 Uiso 1 1 calc R . .
H45B H 0.3821 0.6454 0.5480 0.074 Uiso 1 1 calc R . .
C46 C 0.4023(5) 0.7187(4) 0.4806(5) 0.073(3) Uani 1 1 d . . .
H46A H 0.3646 0.7430 0.5029 0.088 Uiso 1 1 calc R . .
H46B H 0.4015 0.7267 0.4264 0.088 Uiso 1 1 calc R . .
C47 C 0.4743(5) 0.7377(4) 0.5148(5) 0.074(3) Uani 1 1 d . . .
H47A H 0.4730 0.7351 0.5697 0.088 Uiso 1 1 calc R . .
H47B H 0.5113 0.7099 0.4976 0.088 Uiso 1 1 calc R . .
C48 C 0.4917(5) 0.8017(4) 0.4922(5) 0.075(3) Uani 1 1 d . . .
H48A H 0.4882 0.8052 0.4379 0.113 Uiso 1 1 calc R . .
H48B H 0.5397 0.8116 0.5093 0.113 Uiso 1 1 calc R . .
H48C H 0.4585 0.8297 0.5146 0.113 Uiso 1 1 calc R . .
C49 C 0.3126(5) 0.5621(4) 0.4782(5) 0.064(2) Uani 1 1 d . . .
H49A H 0.3024 0.5629 0.5319 0.077 Uiso 1 1 calc R . .
H49B H 0.2707 0.5454 0.4515 0.077 Uiso 1 1 calc R . .
C50 C 0.3741(5) 0.5209(4) 0.4663(5) 0.075(3) Uani 1 1 d . . .
H50A H 0.3929 0.5283 0.4163 0.090 Uiso 1 1 calc R . .
H50B H 0.4118 0.5302 0.5036 0.090 Uiso 1 1 calc R . .
C51 C 0.3544(5) 0.4570(4) 0.4726(6) 0.082(3) Uani 1 1 d . . .
H51A H 0.3173 0.4483 0.4343 0.099 Uiso 1 1 calc R . .
H51B H 0.3334 0.4508 0.5218 0.099 Uiso 1 1 calc R . .
C52 C 0.4111(6) 0.4126(5) 0.4644(6) 0.099(3) Uani 1 1 d . . .
H52A H 0.4250 0.4111 0.4124 0.149 Uiso 1 1 calc R . .
H52B H 0.3945 0.3726 0.4795 0.149 Uiso 1 1 calc R . .
H52C H 0.4517 0.4243 0.4960 0.149 Uiso 1 1 calc R . .
C53 C 0.2583(4) 0.6636(4) 0.4682(5) 0.058(2) Uani 1 1 d . . .
H53A H 0.2639 0.7040 0.4452 0.069 Uiso 1 1 calc R . .
H53B H 0.2171 0.6440 0.4433 0.069 Uiso 1 1 calc R . .
C54 C 0.2420(5) 0.6725(4) 0.5481(5) 0.078(3) Uani 1 1 d . . .
H54A H 0.2860 0.6810 0.5769 0.093 Uiso 1 1 calc R . .
H54B H 0.2211 0.6350 0.5680 0.093 Uiso 1 1 calc R . .
C55 C 0.1917(5) 0.7240(5) 0.5568(6) 0.099(3) Uani 1 1 d . . .
H55A H 0.2138 0.7613 0.5380 0.119 Uiso 1 1 calc R . .
H55B H 0.1491 0.7160 0.5254 0.119 Uiso 1 1 calc R . .
C56 C 0.1699(6) 0.7345(7) 0.6345(6) 0.147(6) Uani 1 1 d . . .
H56A H 0.1364 0.7032 0.6487 0.221 Uiso 1 1 calc R . .
H56B H 0.1475 0.7743 0.6380 0.221 Uiso 1 1 calc R . .
H56C H 0.2114 0.7331 0.6680 0.221 Uiso 1 1 calc R . .
N14 N 0.8435(4) 0.6338(3) 0.9754(4) 0.072(2) Uani 1 1 d . . .
C57 C 0.7813(4) 0.6776(4) 0.9871(5) 0.067(3) Uani 1 1 d . . .
H57A H 0.7912 0.7156 0.9601 0.081 Uiso 1 1 calc R . .
H57B H 0.7386 0.6595 0.9634 0.081 Uiso 1 1 calc R . .
C58 C 0.7651(4) 0.6932(4) 1.0627(5) 0.068(3) Uani 1 1 d . . .
H58A H 0.8056 0.7148 1.0861 0.081 Uiso 1 1 calc R . .
H58B H 0.7572 0.6557 1.0914 0.081 Uiso 1 1 calc R . .
C59 C 0.7003(5) 0.7327(4) 1.0653(5) 0.073(3) Uani 1 1 d . . .
H59A H 0.6584 0.7078 1.0525 0.087 Uiso 1 1 calc R . .
H59B H 0.7037 0.7647 1.0271 0.087 Uiso 1 1 calc R . .
C60 C 0.6896(5) 0.7630(5) 1.1421(5) 0.105(4) Uani 1 1 d . . .
H60A H 0.6790 0.7319 1.1790 0.157 Uiso 1 1 calc R . .
H60B H 0.6503 0.7916 1.1382 0.157 Uiso 1 1 calc R . .
H60C H 0.7326 0.7845 1.1576 0.157 Uiso 1 1 calc R . .
C61 C 0.9056(5) 0.6518(5) 1.0263(6) 0.084(3) Uani 1 1 d . . .
H61A H 0.8890 0.6541 1.0779 0.101 Uiso 1 1 calc R . .
H61B H 0.9414 0.6193 1.0248 0.101 Uiso 1 1 calc R . .
C62 C 0.9403(6) 0.7108(5) 1.0075(8) 0.115(4) Uani 1 1 d . . .
H62A H 0.9047 0.7435 1.0056 0.138 Uiso 1 1 calc R . .
H62B H 0.9614 0.7079 0.9578 0.138 Uiso 1 1 calc R . .
C63 C 0.9982(6) 0.7263(6) 1.0664(9) 0.119(4) Uani 1 1 d . . .
H63A H 1.0289 0.6905 1.0741 0.143 Uiso 1 1 calc R . .
H63B H 1.0277 0.7594 1.0471 0.143 Uiso 1 1 calc R . .
C64 C 0.9709(7) 0.7445(8) 1.1372(8) 0.161(6) Uani 1 1 d . . .
H64A H 0.9526 0.7858 1.1334 0.241 Uiso 1 1 calc R . .
H64B H 1.0087 0.7429 1.1753 0.241 Uiso 1 1 calc R . .
H64C H 0.9329 0.7170 1.1508 0.241 Uiso 1 1 calc R . .
C65 C 0.8188(5) 0.5721(4) 0.9971(5) 0.077(3) Uani 1 1 d . . .
H65A H 0.8078 0.5728 1.0506 0.092 Uiso 1 1 calc R . .
H65B H 0.7745 0.5633 0.9690 0.092 Uiso 1 1 calc R . .
C66 C 0.8693(5) 0.5219(4) 0.9842(5) 0.082(3) Uani 1 1 d . . .
H66A H 0.9123 0.5285 1.0155 0.098 Uiso 1 1 calc R . .
H66B H 0.8832 0.5226 0.9315 0.098 Uiso 1 1 calc R . .
C67 C 0.8394(6) 0.4611(4) 1.0015(6) 0.089(3) Uani 1 1 d . . .
H67A H 0.7929 0.4574 0.9756 0.106 Uiso 1 1 calc R . .
H67B H 0.8315 0.4590 1.0556 0.106 Uiso 1 1 calc R . .
C68 C 0.8838(6) 0.4083(5) 0.9801(6) 0.108(4) Uani 1 1 d . . .
H68A H 0.8869 0.4067 0.9258 0.161 Uiso 1 1 calc R . .
H68B H 0.8624 0.3708 0.9980 0.161 Uiso 1 1 calc R . .
H68C H 0.9311 0.4127 1.0025 0.161 Uiso 1 1 calc R . .
C69 C 0.8646(5) 0.6374(4) 0.8966(6) 0.084(3) Uani 1 1 d . . .
H69A H 0.9102 0.6162 0.8925 0.101 Uiso 1 1 calc R . .
H69B H 0.8730 0.6805 0.8848 0.101 Uiso 1 1 calc R . .
C70 C 0.8155(6) 0.6127(5) 0.8383(5) 0.087(3) Uani 1 1 d . . .
H70A H 0.7693 0.6333 0.8405 0.104 Uiso 1 1 calc R . .
H70B H 0.8081 0.5689 0.8466 0.104 Uiso 1 1 calc R . .
C71 C 0.8472(7) 0.6229(5) 0.7631(7) 0.122(4) Uani 1 1 d . . .
H71A H 0.8977 0.6117 0.7653 0.146 Uiso 1 1 calc R . .
H71B H 0.8437 0.6663 0.7497 0.146 Uiso 1 1 calc R . .
C72 C 0.8086(8) 0.5850(7) 0.7038(6) 0.151(6) Uani 1 1 d . . .
H72A H 0.8179 0.5420 0.7131 0.226 Uiso 1 1 calc R . .
H72B H 0.8253 0.5959 0.6545 0.226 Uiso 1 1 calc R . .
H72C H 0.7579 0.5926 0.7058 0.226 Uiso 1 1 calc 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'
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
C7 N1 C8 127.1(8) . . ?
O3 N2 O2 123.1(11) . . ?
O3 N2 C10 121.0(11) . . ?
O2 N2 C10 115.8(10) . . ?
O4 N3 O5 121.5(9) . . ?
O4 N3 C12 122.4(10) . . ?
O5 N3 C12 116.1(9) . . ?
C14 N4 C15 127.0(8) . . ?
O8 N5 O7 125.0(10) . . ?
O8 N5 C19 118.0(10) . . ?
O7 N5 C19 117.0(10) . . ?
O9 N6 O10 123.8(10) . . ?
O9 N6 C17 119.4(10) . . ?
O10 N6 C17 116.7(9) . . ?
C6 C1 C2 120.2(9) . . ?
C3 C2 C1 120.4(9) . . ?
C3 C2 C14 116.7(9) . . ?
C1 C2 C14 122.8(8) . . ?
C2 C3 C4 121.0(9) . . ?
C5 C4 C3 119.3(9) . . ?
C4 C5 C6 117.3(10) . . ?
C1 C6 C5 121.6(9) . . ?
C1 C6 C7 123.6(9) . . ?
C5 C6 C7 114.6(10) . . ?
O1 C7 N1 122.4(9) . . ?
O1 C7 C6 121.9(9) . . ?
N1 C7 C6 115.7(9) . . ?
N1 C8 C13 117.2(8) . . ?
N1 C8 C9 124.7(9) . . ?
C13 C8 C9 118.1(8) . . ?
C10 C9 C8 118.2(9) . . ?
C9 C10 C11 125.7(10) . . ?
C9 C10 N2 119.1(11) . . ?
C11 C10 N2 115.2(11) . . ?
C10 C11 C12 114.3(9) . . ?
C13 C12 C11 123.9(10) . . ?
C13 C12 N3 120.2(10) . . ?
C11 C12 N3 115.9(10) . . ?
C12 C13 C8 119.8(9) . . ?
O6 C14 N4 122.8(10) . . ?
O6 C14 C2 118.4(9) . . ?
N4 C14 C2 118.8(9) . . ?
N4 C15 C16 125.1(9) . . ?
N4 C15 C20 115.8(9) . . ?
C16 C15 C20 119.1(8) . . ?
C17 C16 C15 121.4(9) . . ?
C18 C17 C16 123.5(9) . . ?
C18 C17 N6 116.1(9) . . ?
C16 C17 N6 120.3(9) . . ?
C17 C18 C19 117.1(9) . . ?
C18 C19 C20 121.8(9) . . ?
C18 C19 N5 118.9(10) . . ?
C20 C19 N5 119.3(10) . . ?
C15 C20 C19 117.2(9) . . ?
C27 N7 C28 125.0(8) . . ?
O12 N8 O13 121.4(9) . . ?
O12 N8 C32 120.1(10) . . ?
O13 N8 C32 118.6(10) . . ?
O15 N9 O14 123.9(10) . . ?
O15 N9 C30 122.4(11) . . ?
O14 N9 C30 113.8(12) . . ?
C34 N10 C35 125.1(7) . . ?
O17 N11 O18 121.9(9) . . ?
O17 N11 C39 119.7(9) . . ?
O18 N11 C39 118.4(9) . . ?
O19 N12 O20 123.1(9) . . ?
O19 N12 C37 118.1(9) . . ?
O20 N12 C37 118.8(9) . . ?
C26 C21 C22 118.9(7) . . ?
C23 C22 C21 119.8(7) . . ?
C23 C22 C34 115.8(8) . . ?
C21 C22 C34 124.2(8) . . ?
C24 C23 C22 120.4(8) . . ?
C23 C24 C25 120.4(8) . . ?
C24 C25 C26 119.9(8) . . ?
C25 C26 C21 120.4(8) . . ?
C25 C26 C27 117.1(8) . . ?
C21 C26 C27 122.4(8) . . ?
O11 C27 N7 122.6(9) . . ?
O11 C27 C26 119.5(8) . . ?
N7 C27 C26 117.9(8) . . ?
C29 C28 C33 121.4(9) . . ?
C29 C28 N7 117.2(9) . . ?
C33 C28 N7 121.2(9) . . ?
C30 C29 C28 117.9(9) . . ?
C31 C30 C29 122.4(9) . . ?
C31 C30 N9 121.5(11) . . ?
C29 C30 N9 116.2(10) . . ?
C32 C31 C30 119.1(10) . . ?
C31 C32 C33 121.9(10) . . ?
C31 C32 N8 120.5(11) . . ?
C33 C32 N8 117.6(10) . . ?
C28 C33 C32 117.2(9) . . ?
O16 C34 N10 122.9(8) . . ?
O16 C34 C22 120.8(8) . . ?
N10 C34 C22 116.3(8) . . ?
C40 C35 C36 119.5(8) . . ?
C40 C35 N10 116.9(8) . . ?
C36 C35 N10 123.5(8) . . ?
C37 C36 C35 119.3(8) . . ?
C36 C37 C38 122.6(10) . . ?
C36 C37 N12 116.8(9) . . ?
C38 C37 N12 120.2(9) . . ?
C39 C38 C37 116.8(9) . . ?
C38 C39 C40 123.5(8) . . ?
C38 C39 N11 117.1(9) . . ?
C40 C39 N11 119.4(9) . . ?
C39 C40 C35 118.2(8) . . ?
C41 N13 C49 112.0(6) . . ?
C41 N13 C45 108.8(6) . . ?
C49 N13 C45 108.5(6) . . ?
C41 N13 C53 108.2(6) . . ?
C49 N13 C53 109.0(6) . . ?
C45 N13 C53 110.3(6) . . ?
N13 C41 C42 116.5(7) . . ?
C41 C42 C43 110.9(8) . . ?
C44 C43 C42 115.2(9) . . ?
N13 C45 C46 115.2(7) . . ?
C45 C46 C47 111.1(7) . . ?
C48 C47 C46 110.3(7) . . ?
C50 C49 N13 113.9(7) . . ?
C51 C50 C49 111.9(8) . . ?
C50 C51 C52 116.6(9) . . ?
C54 C53 N13 116.3(7) . . ?
C53 C54 C55 110.5(8) . . ?
C56 C55 C54 114.3(9) . . ?
C69 N14 C65 113.1(7) . . ?
C69 N14 C61 109.5(7) . . ?
C65 N14 C61 108.9(7) . . ?
C69 N14 C57 108.9(7) . . ?
C65 N14 C57 106.8(6) . . ?
C61 N14 C57 109.7(7) . . ?
C58 C57 N14 117.4(7) . . ?
C57 C58 C59 111.3(7) . . ?
C58 C59 C60 113.8(8) . . ?
C62 C61 N14 115.3(9) . . ?
C61 C62 C63 110.3(10) . . ?
C64 C63 C62 113.6(11) . . ?
C66 C65 N14 115.5(7) . . ?
C65 C66 C67 112.8(8) . . ?
C66 C67 C68 115.3(9) . . ?
N14 C69 C70 118.1(8) . . ?
C69 C70 C71 108.5(10) . . ?
C70 C71 C72 110.2(11) . . ?
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 C7 1.353(11) . ?
N1 C8 1.393(10) . ?
N2 O3 1.171(10) . ?
N2 O2 1.235(11) . ?
N2 C10 1.492(13) . ?
N3 O4 1.185(9) . ?
N3 O5 1.255(9) . ?
N3 C12 1.451(12) . ?
N4 C14 1.342(11) . ?
N4 C15 1.388(10) . ?
N5 O8 1.235(10) . ?
N5 O7 1.248(10) . ?
N5 C19 1.467(12) . ?
N6 O9 1.219(9) . ?
N6 O10 1.246(10) . ?
N6 C17 1.470(12) . ?
O1 C7 1.249(10) . ?
O6 C14 1.223(10) . ?
C1 C6 1.370(11) . ?
C1 C2 1.376(11) . ?
C2 C3 1.357(12) . ?
C2 C14 1.503(13) . ?
C3 C4 1.418(12) . ?
C4 C5 1.404(12) . ?
C5 C6 1.418(12) . ?
C6 C7 1.521(13) . ?
C8 C13 1.395(11) . ?
C8 C9 1.413(11) . ?
C9 C10 1.340(12) . ?
C10 C11 1.375(13) . ?
C11 C12 1.383(12) . ?
C12 C13 1.347(12) . ?
C15 C16 1.388(12) . ?
C15 C20 1.404(11) . ?
C16 C17 1.353(11) . ?
C17 C18 1.335(12) . ?
C18 C19 1.419(12) . ?
C19 C20 1.423(12) . ?
N7 C27 1.336(10) . ?
N7 C28 1.423(10) . ?
N8 O12 1.206(9) . ?
N8 O13 1.237(9) . ?
N8 C32 1.431(12) . ?
N9 O15 1.229(12) . ?
N9 O14 1.303(11) . ?
N9 C30 1.429(13) . ?
N10 C34 1.377(10) . ?
N10 C35 1.413(10) . ?
N11 O17 1.230(9) . ?
N11 O18 1.244(9) . ?
N11 C39 1.459(11) . ?
N12 O19 1.206(9) . ?
N12 O20 1.237(9) . ?
N12 C37 1.465(11) . ?
O11 C27 1.253(9) . ?
O16 C34 1.195(8) . ?
C21 C26 1.392(10) . ?
C21 C22 1.400(10) . ?
C22 C23 1.382(10) . ?
C22 C34 1.479(11) . ?
C23 C24 1.375(11) . ?
C24 C25 1.375(11) . ?
C25 C26 1.385(11) . ?
C26 C27 1.475(11) . ?
C28 C29 1.398(12) . ?
C28 C33 1.400(11) . ?
C29 C30 1.386(12) . ?
C30 C31 1.381(12) . ?
C31 C32 1.351(13) . ?
C32 C33 1.426(13) . ?
C35 C40 1.385(11) . ?
C35 C36 1.398(11) . ?
C36 C37 1.355(11) . ?
C37 C38 1.374(11) . ?
C38 C39 1.366(11) . ?
C39 C40 1.370(11) . ?
N13 C41 1.480(9) . ?
N13 C49 1.502(9) . ?
N13 C45 1.526(9) . ?
N13 C53 1.537(9) . ?
C41 C42 1.510(11) . ?
C42 C43 1.512(12) . ?
C43 C44 1.413(13) . ?
C45 C46 1.526(11) . ?
C46 C47 1.543(11) . ?
C47 C48 1.510(12) . ?
C49 C50 1.502(11) . ?
C50 C51 1.466(12) . ?
C51 C52 1.469(12) . ?
C53 C54 1.490(11) . ?
C54 C55 1.498(12) . ?
C55 C56 1.487(13) . ?
N14 C69 1.485(11) . ?
N14 C65 1.498(10) . ?
N14 C61 1.525(11) . ?
N14 C57 1.546(10) . ?
C57 C58 1.443(11) . ?
C58 C59 1.512(11) . ?
C59 C60 1.553(12) . ?
C61 C62 1.507(13) . ?
C62 C63 1.544(15) . ?
C63 C64 1.445(16) . ?
C65 C66 1.490(11) . ?
C66 C67 1.495(12) . ?
C67 C68 1.498(12) . ?
C69 C70 1.489(13) . ?
C70 C71 1.512(13) . ?
C71 C72 1.528(15) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 F1 0.88 1.78 2.646(8) 167.1 .
N4 H4 F2 0.88 1.81 2.684(9) 169.1 .
N7 H7 F2 0.88 1.73 2.591(8) 167.3 .
N10 H10 F1 0.88 1.75 2.609(8) 163.4 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24589101
