#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:54:56 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/69/7056983.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_7056983
loop_
_publ_author_name
'Lu, Taotao'
'Yang, Chu-Fan'
'Steren, Carlos A.'
'Fei, Fan'
'Chen, Xue-Tai'
'Xue, Zi-Ling'
_publ_section_title
;
 Synthesis and characterization of Ag(i) and Au(i) complexes with
 macrocyclic hybrid amine N-heterocyclic carbene ligands
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4700
_journal_paper_doi               10.1039/C7NJ04020B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C54 H68 F24 N16 P4'
_chemical_formula_weight         1521.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-01-21 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.682(4)
_cell_angle_beta                 105.479(4)
_cell_angle_gamma                107.420(4)
_cell_formula_units_Z            1
_cell_length_a                   12.300(3)
_cell_length_b                   12.549(3)
_cell_length_c                   12.557(3)
_cell_measurement_reflns_used    2380
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.63
_cell_volume                     1696.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9388
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         1.768
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.9538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0880P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3930
_reflns_number_total             5921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj04020b2.cif
_cod_data_source_block           '[H4L4][PF6]4'
_cod_depositor_comments
'Adding full bibliography for 7056979--7056989.cif.'
_cod_database_code               7056983
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.925
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
F1 F 0.3709(2) 0.1352(2) 0.3191(2) 0.0768(8) Uani 1 1 d . .
F2 F 0.38374(19) 0.02947(18) 0.44315(17) 0.0548(6) Uani 1 1 d . .
F3 F 0.2293(2) 0.0945(2) 0.4026(2) 0.0695(7) Uani 1 1 d . .
F4 F 0.19230(19) -0.09643(17) 0.33949(19) 0.0579(6) Uani 1 1 d . .
F5 F 0.1798(2) 0.0070(2) 0.21121(18) 0.0649(7) Uani 1 1 d . .
F6 F 0.3305(2) -0.0583(2) 0.2521(2) 0.0675(7) Uani 1 1 d . .
F7 F 0.75202(17) 0.38084(17) 0.23723(18) 0.0533(6) Uani 1 1 d . .
F8 F 0.8473(2) 0.53793(19) 0.39508(17) 0.0571(6) Uani 1 1 d . .
F9 F 0.94183(18) 0.41641(17) 0.3497(2) 0.0573(6) Uani 1 1 d . .
F10 F 1.00400(18) 0.59844(16) 0.3319(2) 0.0536(6) Uani 1 1 d . .
F11 F 0.9071(2) 0.44081(19) 0.1736(2) 0.0693(7) Uani 1 1 d . .
F12 F 0.8131(2) 0.56288(18) 0.21951(19) 0.0609(6) Uani 1 1 d . .
N1 N 0.7459(2) 0.5558(2) 0.6209(2) 0.0268(6) Uani 1 1 d . .
N2 N 0.6742(2) 0.3639(2) 0.5695(2) 0.0272(6) Uani 1 1 d . .
N3 N 0.6780(2) 0.0628(2) 0.2529(2) 0.0311(6) Uani 1 1 d . .
N4 N 0.7462(2) 0.0860(2) 0.1121(2) 0.0288(6) Uani 1 1 d . .
N5 N 1.0122(2) 0.1535(2) 0.1958(2) 0.0333(6) Uani 1 1 d . .
H5A H 1.0526 0.1066 0.2162 0.040 Uiso 1 1 d R U
N6 N 0.8170(4) 0.7813(4) 1.0432(4) 0.0846(13) Uani 1 1 d . .
N7 N 1.0432(4) 0.8430(4) 0.5352(4) 0.0942(14) Uani 1 1 d . .
N8 N 0.7762(5) 0.4035(5) 0.8418(4) 0.1046(16) Uani 1 1 d . U
P1 P 0.28082(8) 0.01820(7) 0.32788(7) 0.0334(2) Uani 1 1 d . .
P2 P 0.87782(8) 0.49067(7) 0.28447(7) 0.0314(2) Uani 1 1 d . .
C1 C 0.7670(3) 0.4601(2) 0.5832(2) 0.0285(7) Uani 1 1 d . .
H1 H 0.8386 0.4600 0.5680 0.034 Uiso 1 1 calc R U
C2 C 0.6327(3) 0.5212(2) 0.6337(2) 0.0267(7) Uani 1 1 d . .
C3 C 0.5665(3) 0.5854(3) 0.6692(3) 0.0334(8) Uani 1 1 d . .
H3 H 0.5972 0.6687 0.6914 0.040 Uiso 1 1 calc R U
C4 C 0.4553(3) 0.5223(3) 0.6703(3) 0.0386(8) Uani 1 1 d . .
H4 H 0.4074 0.5629 0.6934 0.046 Uiso 1 1 calc R U
C5 C 0.4095(3) 0.3993(3) 0.6384(3) 0.0387(8) Uani 1 1 d . .
H5 H 0.3319 0.3590 0.6411 0.046 Uiso 1 1 calc R U
C6 C 0.4745(3) 0.3353(3) 0.6033(3) 0.0341(8) Uani 1 1 d . .
H6 H 0.4436 0.2520 0.5815 0.041 Uiso 1 1 calc R U
C7 C 0.5871(3) 0.3990(2) 0.6015(2) 0.0277(7) Uani 1 1 d . .
C8 C 0.6701(3) 0.2434(2) 0.5315(3) 0.0313(7) Uani 1 1 d . .
H8A H 0.5932 0.1875 0.5306 0.038 Uiso 1 1 calc R U
H8B H 0.7385 0.2349 0.5873 0.038 Uiso 1 1 calc R U
C9 C 0.6781(3) 0.2145(3) 0.4123(3) 0.0380(8) Uani 1 1 d . .
H9A H 0.7574 0.2673 0.4147 0.046 Uiso 1 1 calc R U
H9B H 0.6132 0.2287 0.3579 0.046 Uiso 1 1 calc R U
C10 C 0.6653(3) 0.0880(3) 0.3677(3) 0.0351(8) Uani 1 1 d . .
H10A H 0.7285 0.0728 0.4233 0.042 Uiso 1 1 calc R U
H10B H 0.5847 0.0350 0.3622 0.042 Uiso 1 1 calc R U
C11 C 0.7617(3) 0.1316(2) 0.2226(3) 0.0303(7) Uani 1 1 d . .
H11 H 0.8242 0.2036 0.2731 0.036 Uiso 1 1 calc R U
C12 C 0.6038(3) -0.0356(2) 0.1574(3) 0.0283(7) Uani 1 1 d . .
C13 C 0.5037(3) -0.1354(3) 0.1410(3) 0.0394(8) Uani 1 1 d . .
H13 H 0.4740 -0.1471 0.2019 0.047 Uiso 1 1 calc R U
C14 C 0.4510(3) -0.2150(3) 0.0318(3) 0.0439(9) Uani 1 1 d . .
H14 H 0.3825 -0.2836 0.0169 0.053 Uiso 1 1 calc R U
C15 C 0.4944(3) -0.1992(3) -0.0585(3) 0.0435(9) Uani 1 1 d . .
H15 H 0.4543 -0.2572 -0.1324 0.052 Uiso 1 1 calc R U
C16 C 0.5938(3) -0.1017(3) -0.0434(3) 0.0358(8) Uani 1 1 d . .
H16 H 0.6235 -0.0908 -0.1045 0.043 Uiso 1 1 calc R U
C17 C 0.6475(3) -0.0207(2) 0.0673(3) 0.0297(7) Uani 1 1 d . .
C18 C 0.8250(3) 0.1357(3) 0.0509(3) 0.0318(7) Uani 1 1 d . .
H18A H 0.8526 0.2223 0.0772 0.038 Uiso 1 1 calc R U
H18B H 0.7785 0.1074 -0.0336 0.038 Uiso 1 1 calc R U
C19 C 0.9350(3) 0.1003(3) 0.0739(3) 0.0329(7) Uani 1 1 d . .
H19A H 0.9076 0.0137 0.0537 0.039 Uiso 1 1 calc R U
H19B H 0.9819 0.1261 0.0246 0.039 Uiso 1 1 calc R U
C20 C 1.1014(3) 0.2701(3) 0.2209(3) 0.0320(7) Uani 1 1 d . .
H20A H 1.0599 0.3206 0.1921 0.038 Uiso 1 1 calc R U
H20B H 1.1595 0.2651 0.1804 0.038 Uiso 1 1 calc R U
C21 C 1.1697(3) 0.3236(2) 0.3508(3) 0.0318(7) Uani 1 1 d . .
H21A H 1.1107 0.3230 0.3913 0.038 Uiso 1 1 calc R U
H21B H 1.2154 0.2757 0.3783 0.038 Uiso 1 1 calc R U
C22 C 0.8533(4) 0.3712(4) 0.8685(3) 0.0592(11) Uani 1 1 d . .
C23 C 0.9522(4) 0.3327(3) 0.9042(3) 0.0548(10) Uani 1 1 d . .
H23A H 0.9851 0.3556 0.9892 0.082 Uiso 1 1 calc R U
H23B H 1.0162 0.3690 0.8756 0.082 Uiso 1 1 calc R U
H23C H 0.9228 0.2471 0.8723 0.082 Uiso 1 1 calc R U
C24 C 0.9082(5) 0.8572(4) 0.3440(5) 0.0921(17) Uani 1 1 d . .
H24A H 0.9548 0.9237 0.3241 0.138 Uiso 1 1 calc R U
H24B H 0.8356 0.8683 0.3541 0.138 Uiso 1 1 calc R U
H24C H 0.8837 0.7845 0.2813 0.138 Uiso 1 1 calc R U
C25 C 0.9827(5) 0.8501(4) 0.4504(5) 0.0728(13) Uani 1 1 d . .
C26 C 0.7433(4) 0.6925(4) 1.0167(4) 0.0587(11) Uani 1 1 d . .
C27 C 0.6480(4) 0.5764(4) 0.9817(4) 0.0823(15) Uani 1 1 d . .
H27A H 0.5681 0.5825 0.9565 0.123 Uiso 1 1 calc R U
H27B H 0.6561 0.5450 1.0475 0.123 Uiso 1 1 calc R U
H27C H 0.6558 0.5238 0.9174 0.123 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 N1 C2 108.1(2) . .
C1 N1 C21 125.4(3) . 2_766
C2 N1 C21 126.5(2) . 2_766
C1 N2 C7 108.0(2) . .
C1 N2 C8 124.6(3) . .
C7 N2 C8 127.4(2) . .
C11 N3 C12 108.3(2) . .
C11 N3 C10 125.5(3) . .
C12 N3 C10 126.2(3) . .
C11 N4 C17 108.1(3) . .
C11 N4 C18 125.6(2) . .
C17 N4 C18 126.2(2) . .
C20 N5 C19 113.4(2) . .
C20 N5 H5A 108.4 . .
C19 N5 H5A 108.4 . .
F6 P1 F4 90.50(13) . .
F6 P1 F3 179.25(14) . .
F4 P1 F3 89.30(13) . .
F6 P1 F2 90.17(13) . .
F4 P1 F2 89.79(12) . .
F3 P1 F2 90.55(13) . .
F6 P1 F5 88.86(12) . .
F4 P1 F5 90.90(13) . .
F3 P1 F5 90.42(13) . .
F2 P1 F5 178.82(13) . .
F6 P1 F1 90.39(15) . .
F4 P1 F1 178.76(14) . .
F3 P1 F1 89.82(14) . .
F2 P1 F1 89.35(12) . .
F5 P1 F1 89.98(14) . .
F8 P2 F12 89.93(13) . .
F8 P2 F11 178.91(12) . .
F12 P2 F11 90.69(13) . .
F8 P2 F10 91.02(12) . .
F12 P2 F10 90.37(12) . .
F11 P2 F10 89.87(13) . .
F8 P2 F7 89.27(12) . .
F12 P2 F7 90.53(12) . .
F11 P2 F7 89.83(13) . .
F10 P2 F7 179.06(12) . .
F8 P2 F9 90.00(13) . .
F12 P2 F9 179.34(12) . .
F11 P2 F9 89.37(13) . .
F10 P2 F9 90.30(11) . .
F7 P2 F9 88.81(11) . .
N1 C1 N2 110.8(3) . .
N1 C1 H1 124.6 . .
N2 C1 H1 124.6 . .
N1 C2 C7 106.7(2) . .
N1 C2 C3 131.9(3) . .
C7 C2 C3 121.4(3) . .
C4 C3 C2 116.6(3) . .
C4 C3 H3 121.7 . .
C2 C3 H3 121.7 . .
C3 C4 C5 122.1(3) . .
C3 C4 H4 118.9 . .
C5 C4 H4 118.9 . .
C6 C5 C4 121.6(3) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C5 C6 C7 116.5(3) . .
C5 C6 H6 121.8 . .
C7 C6 H6 121.8 . .
C6 C7 N2 131.8(3) . .
C6 C7 C2 121.8(3) . .
N2 C7 C2 106.4(3) . .
N2 C8 C9 111.0(2) . .
N2 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
N2 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C8 C9 C10 112.0(2) . .
C8 C9 H9A 109.2 . .
C10 C9 H9A 109.2 . .
C8 C9 H9B 109.2 . .
C10 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
N3 C10 C9 111.1(2) . .
N3 C10 H10A 109.4 . .
C9 C10 H10A 109.4 . .
N3 C10 H10B 109.4 . .
C9 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
N4 C11 N3 110.8(3) . .
N4 C11 H11 124.6 . .
N3 C11 H11 124.6 . .
N3 C12 C17 106.2(3) . .
N3 C12 C13 132.6(3) . .
C17 C12 C13 121.2(3) . .
C14 C13 C12 116.1(3) . .
C14 C13 H13 122.0 . .
C12 C13 H13 122.0 . .
C13 C14 C15 122.5(3) . .
C13 C14 H14 118.7 . .
C15 C14 H14 118.7 . .
C16 C15 C14 122.1(3) . .
C16 C15 H15 119.0 . .
C14 C15 H15 119.0 . .
C15 C16 C17 115.5(3) . .
C15 C16 H16 122.2 . .
C17 C16 H16 122.2 . .
C16 C17 N4 130.9(3) . .
C16 C17 C12 122.6(3) . .
N4 C17 C12 106.6(3) . .
N4 C18 C19 110.6(3) . .
N4 C18 H18A 109.5 . .
C19 C18 H18A 109.5 . .
N4 C18 H18B 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 108.1 . .
N5 C19 C18 110.0(2) . .
N5 C19 H19A 109.7 . .
C18 C19 H19A 109.7 . .
N5 C19 H19B 109.7 . .
C18 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
N5 C20 C21 110.0(2) . .
N5 C20 H20A 109.7 . .
C21 C20 H20A 109.7 . .
N5 C20 H20B 109.7 . .
C21 C20 H20B 109.7 . .
H20A C20 H20B 108.2 . .
N1 C21 C20 111.1(2) 2_766 .
N1 C21 H21A 109.4 2_766 .
C20 C21 H21A 109.4 . .
N1 C21 H21B 109.4 2_766 .
C20 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
N8 C22 C23 178.8(5) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C25 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N7 C25 C24 178.9(6) . .
N6 C26 C27 179.4(6) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 P1 1.597(2) .
F2 P1 1.597(2) .
F3 P1 1.585(2) .
F4 P1 1.584(2) .
F5 P1 1.597(2) .
F6 P1 1.578(2) .
F7 P2 1.596(2) .
F8 P2 1.581(2) .
F9 P2 1.601(2) .
F10 P2 1.586(2) .
F11 P2 1.585(2) .
F12 P2 1.583(2) .
N1 C1 1.326(4) .
N1 C2 1.392(4) .
N1 C21 1.462(4) 2_766
N2 C1 1.332(4) .
N2 C7 1.394(4) .
N2 C8 1.472(4) .
N3 C11 1.327(4) .
N3 C12 1.392(4) .
N3 C10 1.473(4) .
N4 C11 1.327(4) .
N4 C17 1.393(4) .
N4 C18 1.466(4) .
N5 C20 1.453(4) .
N5 C19 1.457(4) .
N5 H5A 0.9100 .
N6 C26 1.122(5) .
N7 C25 1.162(6) .
N8 C22 1.135(5) .
C1 H1 0.9500 .
C2 C7 1.395(4) .
C2 C3 1.398(4) .
C3 C4 1.365(5) .
C3 H3 0.9500 .
C4 C5 1.403(5) .
C4 H4 0.9500 .
C5 C6 1.380(5) .
C5 H5 0.9500 .
C6 C7 1.385(4) .
C6 H6 0.9500 .
C8 C9 1.505(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.518(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11 0.9500 .
C12 C17 1.397(4) .
C12 C13 1.401(4) .
C13 C14 1.372(5) .
C13 H13 0.9500 .
C14 C15 1.400(5) .
C14 H14 0.9500 .
C15 C16 1.384(4) .
C15 H15 0.9500 .
C16 C17 1.392(4) .
C16 H16 0.9500 .
C18 C19 1.521(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.518(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 N1 1.462(4) 2_766
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.437(6) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.441(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C26 C27 1.461(6) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
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
C23 H23C F4 0.98 2.65 3.403(5) 134.2 2_656
C23 H23B F11 0.98 2.55 3.333(4) 136.4 2_766
C24 H24C F12 0.98 2.53 3.399(5) 147.4 .
C27 H27C N8 0.98 2.62 3.502(7) 149.3 .
C27 H27B F12 0.98 2.40 3.201(5) 138.6 1_556
C21 H21B F3 0.99 2.40 3.316(4) 152.8 1_655
C18 H18B F6 0.99 2.56 3.548(4) 173.5 2_655
C18 H18A F11 0.99 2.56 3.539(4) 169.6 .
C13 H13 F6 0.95 2.50 3.114(4) 122.5 .
C11 H11 F9 0.95 2.46 3.360(4) 158.2 .
C10 H10A N7 0.99 2.55 3.235(6) 126.4 2_766
C8 H8B F4 0.99 2.39 3.241(4) 143.9 2_656
C8 H8A F2 0.99 2.52 3.448(4) 157.0 .
C3 H3 F1 0.95 2.41 3.319(4) 160.3 2_666
C1 H1 F10 0.95 2.41 3.092(4) 128.9 2_766
C1 H1 F9 0.95 2.47 3.237(4) 137.3 2_766
