#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:47:16 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/56/7055699.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_7055699
loop_
_publ_author_name
'Adamski, Ariel'
'Fik, Marta A.'
'Kubicki, Maciej'
'Hnatejko, Zbigniew'
'Gurda, Dorota'
'Fedoruk-Wyszomirska, Agnieszka'
'Wyszko, Eliza'
'Kruszka, Dariusz'
'Dutkiewicz, Zbigniew'
'Patroniak, Violetta'
_publ_section_title
;
 Full characterization and cytotoxic activity of new silver(i) and
 copper(i) helicates with quaterpyridine
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7943
_journal_paper_doi               10.1039/C5NJ03601A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety
;
C44 H36 Cu2 N8, 2(C7 H8), 2(B F4), C H4 O  
;
_chemical_formula_sum            'C59 H56 B2 Cu2 F8 N8 O'
_chemical_formula_weight         1193.81
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-13 deposited with the CCDC.
2016-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1499(10)
_cell_length_b                   16.6539(10)
_cell_length_c                   22.4487(13)
_cell_measurement_reflns_used    4311
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.8150
_cell_measurement_theta_min      3.3250
_cell_volume                     5290.1(6)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12631
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.257
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.271
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0535
_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)+(0.0860P)²+3.6394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3616
_reflns_number_total             4655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj03601a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7055696--7055699.cif.'
_cod_database_code               7055699
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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
Cu1 Cu 0.0000 0.15834(4) 0.7500 0.0183(2) Uani 1 2 d S T P . .
Cu2 Cu 0.0000 0.36419(4) 0.7500 0.0185(2) Uani 1 2 d S T P . .
N1A N -0.1321(2) 0.11859(18) 0.77005(13) 0.0208(7) Uani 1 1 d . . . . .
C2A C -0.1584(3) 0.0768(2) 0.81864(16) 0.0265(9) Uani 1 1 d . . . . .
C211 C -0.0817(3) 0.0402(3) 0.85517(17) 0.0332(10) Uani 1 1 d . . . . .
H21A H -0.0621 -0.0107 0.8372 0.050 Uiso 1 1 calc R U . . .
H21B H -0.1049 0.0304 0.8956 0.050 Uiso 1 1 calc R U . . .
H21C H -0.0276 0.0769 0.8567 0.050 Uiso 1 1 calc R U . . .
C3A C -0.2535(3) 0.0679(3) 0.83388(17) 0.0345(10) Uani 1 1 d . . . . .
H3A H -0.2709 0.0390 0.8687 0.041 Uiso 1 1 calc R U . . .
C4A C -0.3217(3) 0.1016(3) 0.79785(18) 0.0348(10) Uani 1 1 d . . . . .
H4A H -0.3866 0.0968 0.8081 0.042 Uiso 1 1 calc R U . . .
C5A C -0.2958(3) 0.1420(3) 0.74721(17) 0.0316(10) Uani 1 1 d . . . . .
H5A H -0.3423 0.1638 0.7213 0.038 Uiso 1 1 calc R U . . .
C6A C -0.2007(3) 0.1503(2) 0.73463(17) 0.0246(9) Uani 1 1 d . . . . .
C7A C -0.1663(3) 0.1934(2) 0.68122(15) 0.0223(8) Uani 1 1 d . . . . .
N8A N -0.0735(2) 0.21187(17) 0.68122(12) 0.0199(7) Uani 1 1 d . . . . .
C9A C -0.0369(3) 0.2504(2) 0.63414(16) 0.0243(8) Uani 1 1 d . . . . .
C10A C -0.0891(3) 0.2693(2) 0.58379(17) 0.0310(10) Uani 1 1 d . . . . .
H10A H -0.0605 0.2937 0.5501 0.037 Uiso 1 1 calc R U . . .
C11A C -0.1849(3) 0.2512(2) 0.58453(18) 0.0339(10) Uani 1 1 d . . . . .
H11A H -0.2233 0.2649 0.5514 0.041 Uiso 1 1 calc R U . . .
C12A C -0.2244(3) 0.2136(2) 0.63295(17) 0.0312(9) Uani 1 1 d . . . . .
H12A H -0.2900 0.2014 0.6337 0.037 Uiso 1 1 calc R U . . .
C13A C 0.0645(3) 0.2714(2) 0.63842(15) 0.0229(8) Uani 1 1 d . . . . .
N14A N 0.0891(2) 0.31471(18) 0.68682(12) 0.0211(7) Uani 1 1 d . . . . .
C15A C 0.1806(3) 0.3360(2) 0.69422(16) 0.0267(9) Uani 1 1 d . . . . .
C16A C 0.2499(3) 0.3132(3) 0.65332(17) 0.0322(10) Uani 1 1 d . . . . .
H16A H 0.3141 0.3280 0.6594 0.039 Uiso 1 1 calc R U . . .
C17A C 0.2241(3) 0.2690(3) 0.60397(18) 0.0350(10) Uani 1 1 d . . . . .
H17A H 0.2706 0.2521 0.5761 0.042 Uiso 1 1 calc R U . . .
C18A C 0.1300(3) 0.2495(2) 0.59534(17) 0.0316(10) Uani 1 1 d . . . . .
H18A H 0.1105 0.2217 0.5605 0.038 Uiso 1 1 calc R U . . .
C19A C 0.2008(3) 0.3845(3) 0.74809(15) 0.0270(9) Uani 1 1 d . . . . .
N20A N 0.1249(2) 0.40960(18) 0.77892(13) 0.0217(7) Uani 1 1 d . . . . .
C21A C 0.1379(3) 0.4560(2) 0.82772(16) 0.0280(9) Uani 1 1 d . . . . .
C212 C 0.0523(3) 0.4828(3) 0.86172(18) 0.0362(10) Uani 1 1 d . . . . .
H21D H -0.0044 0.4734 0.8376 0.054 Uiso 1 1 calc R U . . .
H21E H 0.0576 0.5402 0.8708 0.054 Uiso 1 1 calc R U . . .
H21F H 0.0476 0.4523 0.8989 0.054 Uiso 1 1 calc R U . . .
C22A C 0.2276(3) 0.4773(3) 0.84642(18) 0.0378(11) Uani 1 1 d . . . . .
H22A H 0.2355 0.5097 0.8809 0.045 Uiso 1 1 calc R U . . .
C23A C 0.3048(3) 0.4516(3) 0.81520(19) 0.0478(13) Uani 1 1 d . . . . .
H23A H 0.3667 0.4657 0.8279 0.057 Uiso 1 1 calc R U . . .
C24A C 0.2920(3) 0.4050(3) 0.76486(19) 0.0437(12) Uani 1 1 d . . . . .
H24A H 0.3448 0.3872 0.7422 0.052 Uiso 1 1 calc R U . . .
B1B B 0.5052(3) 0.2220(3) 0.5854(2) 0.0294(11) Uani 1 1 d . . . . .
F1B F 0.53171(19) 0.19099(16) 0.64035(11) 0.0442(7) Uani 1 1 d . . . . .
F2B F 0.58263(19) 0.22071(17) 0.54766(11) 0.0468(7) Uani 1 1 d . . . . .
F3B F 0.4335(2) 0.17423(19) 0.56178(12) 0.0572(8) Uani 1 1 d . . . . .
F4B F 0.4726(2) 0.29950(18) 0.59252(14) 0.0571(8) Uani 1 1 d . . . . .
O1C O 0.5097(5) 0.3574(5) 0.7925(4) 0.062(2) Uani 0.5 1 d . . P A 1
H1C H 0.5172 0.3357 0.8259 0.075 Uiso 0.5 1 calc R U P A 1
C2C C 0.5000 0.2996(5) 0.7500 0.054(2) Uani 1 2 d S T P . .
H2C1 H 0.5136 0.3229 0.7108 0.065 Uiso 0.5 1 d R U P A .
H2C2 H 0.4353 0.2785 0.7504 0.065 Uiso 0.5 1 d R U P . .
H2C3 H 0.5446 0.2559 0.7581 0.065 Uiso 0.5 1 d R U P . .
C1D C 0.2792(3) -0.0124(3) 0.50914(16) 0.0315(9) Uani 1 1 d . . . . .
C11D C 0.3734(3) -0.0342(3) 0.53308(18) 0.0363(10) Uani 1 1 d . . . . .
H11B H 0.4107 0.0146 0.5395 0.055 Uiso 1 1 calc R U . . .
H11C H 0.4061 -0.0691 0.5046 0.055 Uiso 1 1 calc R U . . .
H11D H 0.3657 -0.0626 0.5710 0.055 Uiso 1 1 calc R U . . .
C2D C 0.2120(3) -0.0709(3) 0.49491(17) 0.0367(10) Uani 1 1 d . . . . .
H2D H 0.2272 -0.1258 0.5010 0.044 Uiso 1 1 calc R U . . .
C3D C 0.1241(3) -0.0513(3) 0.47226(18) 0.0368(10) Uani 1 1 d . . . . .
H3D H 0.0797 -0.0923 0.4631 0.044 Uiso 1 1 calc R U . . .
C4D C 0.1012(3) 0.0287(3) 0.46299(18) 0.0355(10) Uani 1 1 d . . . . .
H4D H 0.0410 0.0426 0.4474 0.043 Uiso 1 1 calc R U . . .
C5D C 0.1656(3) 0.0882(3) 0.47636(17) 0.0316(9) Uani 1 1 d . . . . .
H5D H 0.1501 0.1428 0.4694 0.038 Uiso 1 1 calc R U . . .
C6D C 0.2534(3) 0.0681(3) 0.50002(15) 0.0311(10) Uani 1 1 d . . . . .
H6D H 0.2966 0.1096 0.5102 0.037 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'
N N 0.0061 0.0033 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
N1A Cu1 N1A 142.00(18) . 4_556
N1A Cu1 N8A 80.99(12) . .
N1A Cu1 N8A 115.97(11) 4_556 .
N1A Cu1 N8A 115.97(11) . 4_556
N1A Cu1 N8A 80.99(12) 4_556 4_556
N8A Cu1 N8A 128.82(16) . 4_556
N20A Cu2 N20A 136.24(17) 4_556 .
N20A Cu2 N14A 80.62(12) 4_556 4_556
N20A Cu2 N14A 117.38(11) . 4_556
N20A Cu2 N14A 117.38(11) 4_556 .
N20A Cu2 N14A 80.62(12) . .
N14A Cu2 N14A 133.06(17) 4_556 .
C2A N1A C6A 118.5(3) . .
C2A N1A Cu1 127.0(3) . .
C6A N1A Cu1 113.6(2) . .
N1A C2A C3A 121.3(4) . .
N1A C2A C211 117.1(3) . .
C3A C2A C211 121.6(4) . .
C2A C211 H21A 109.5 . .
C2A C211 H21B 109.5 . .
H21A C211 H21B 109.5 . .
C2A C211 H21C 109.5 . .
H21A C211 H21C 109.5 . .
H21B C211 H21C 109.5 . .
C4A C3A C2A 119.2(4) . .
C4A C3A H3A 120.4 . .
C2A C3A H3A 120.4 . .
C5A C4A C3A 119.9(4) . .
C5A C4A H4A 120.0 . .
C3A C4A H4A 120.0 . .
C4A C5A C6A 118.6(4) . .
C4A C5A H5A 120.7 . .
C6A C5A H5A 120.7 . .
N1A C6A C5A 122.4(4) . .
N1A C6A C7A 115.3(3) . .
C5A C6A C7A 122.3(4) . .
N8A C7A C12A 121.1(3) . .
N8A C7A C6A 115.5(3) . .
C12A C7A C6A 123.4(4) . .
C9A N8A C7A 119.0(3) . .
C9A N8A Cu1 127.0(3) . .
C7A N8A Cu1 113.1(2) . .
N8A C9A C10A 123.0(4) . .
N8A C9A C13A 115.9(3) . .
C10A C9A C13A 121.1(3) . .
C9A C10A C11A 117.5(4) . .
C9A C10A H10A 121.3 . .
C11A C10A H10A 121.3 . .
C12A C11A C10A 120.4(4) . .
C12A C11A H11A 119.8 . .
C10A C11A H11A 119.8 . .
C11A C12A C7A 118.9(4) . .
C11A C12A H12A 120.6 . .
C7A C12A H12A 120.6 . .
N14A C13A C18A 121.9(4) . .
N14A C13A C9A 115.4(3) . .
C18A C13A C9A 122.7(3) . .
C13A N14A C15A 119.1(3) . .
C13A N14A Cu2 127.4(3) . .
C15A N14A Cu2 113.2(2) . .
N14A C15A C16A 121.4(4) . .
N14A C15A C19A 115.3(3) . .
C16A C15A C19A 123.3(4) . .
C17A C16A C15A 119.2(4) . .
C17A C16A H16A 120.4 . .
C15A C16A H16A 120.4 . .
C16A C17A C18A 119.5(4) . .
C16A C17A H17A 120.3 . .
C18A C17A H17A 120.3 . .
C17A C18A C13A 118.9(4) . .
C17A C18A H18A 120.6 . .
C13A C18A H18A 120.6 . .
N20A C19A C24A 121.8(4) . .
N20A C19A C15A 115.8(3) . .
C24A C19A C15A 122.3(4) . .
C19A N20A C21A 119.1(3) . .
C19A N20A Cu2 114.5(2) . .
C21A N20A Cu2 126.2(3) . .
N20A C21A C22A 121.1(4) . .
N20A C21A C212 118.2(3) . .
C22A C21A C212 120.7(4) . .
C21A C212 H21D 109.5 . .
C21A C212 H21E 109.5 . .
H21D C212 H21E 109.5 . .
C21A C212 H21F 109.5 . .
H21D C212 H21F 109.5 . .
H21E C212 H21F 109.5 . .
C23A C22A C21A 119.8(4) . .
C23A C22A H22A 120.1 . .
C21A C22A H22A 120.1 . .
C22A C23A C24A 119.4(4) . .
C22A C23A H23A 120.3 . .
C24A C23A H23A 120.3 . .
C23A C24A C19A 118.7(4) . .
C23A C24A H24A 120.6 . .
C19A C24A H24A 120.6 . .
F4B B1B F2B 110.4(4) . .
F4B B1B F1B 109.5(4) . .
F2B B1B F1B 108.9(4) . .
F4B B1B F3B 109.6(4) . .
F2B B1B F3B 109.6(4) . .
F1B B1B F3B 108.8(4) . .
C2C O1C H1C 109.5 . .
O1C C2C H2C1 109.2 . .
O1C C2C H2C2 109.9 . .
H2C1 C2C H2C2 109.5 . .
O1C C2C H2C3 109.4 . .
H2C1 C2C H2C3 109.5 . .
H2C2 C2C H2C3 109.5 . .
C2D C1D C6D 117.1(4) . .
C2D C1D C11D 121.5(4) . .
C6D C1D C11D 121.3(4) . .
C1D C11D H11B 109.5 . .
C1D C11D H11C 109.5 . .
H11B C11D H11C 109.5 . .
C1D C11D H11D 109.5 . .
H11B C11D H11D 109.5 . .
H11C C11D H11D 109.5 . .
C3D C2D C1D 122.1(4) . .
C3D C2D H2D 119.0 . .
C1D C2D H2D 119.0 . .
C2D C3D C4D 119.4(4) . .
C2D C3D H3D 120.3 . .
C4D C3D H3D 120.3 . .
C5D C4D C3D 120.2(4) . .
C5D C4D H4D 119.9 . .
C3D C4D H4D 119.9 . .
C4D C5D C6D 120.1(4) . .
C4D C5D H5D 120.0 . .
C6D C5D H5D 120.0 . .
C5D C6D C1D 121.1(4) . .
C5D C6D H6D 119.5 . .
C1D C6D H6D 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1A 2.033(3) .
Cu1 N1A 2.033(3) 4_556
Cu1 N8A 2.064(3) .
Cu1 N8A 2.064(3) 4_556
Cu2 N20A 2.029(3) 4_556
Cu2 N20A 2.029(3) .
Cu2 N14A 2.069(3) 4_556
Cu2 N14A 2.069(3) .
N1A C2A 1.347(5) .
N1A C6A 1.361(5) .
C2A C3A 1.396(6) .
C2A C211 1.491(6) .
C211 H21A 0.9800 .
C211 H21B 0.9800 .
C211 H21C 0.9800 .
C3A C4A 1.379(6) .
C3A H3A 0.9500 .
C4A C5A 1.371(6) .
C4A H4A 0.9500 .
C5A C6A 1.383(6) .
C5A H5A 0.9500 .
C6A C7A 1.479(5) .
C7A N8A 1.350(5) .
C7A C12A 1.401(5) .
N8A C9A 1.340(5) .
C9A C10A 1.387(5) .
C9A C13A 1.479(6) .
C10A C11A 1.388(6) .
C10A H10A 0.9500 .
C11A C12A 1.374(6) .
C11A H11A 0.9500 .
C12A H12A 0.9500 .
C13A N14A 1.350(5) .
C13A C18A 1.388(5) .
N14A C15A 1.353(5) .
C15A C16A 1.396(5) .
C15A C19A 1.482(6) .
C16A C17A 1.379(6) .
C16A H16A 0.9500 .
C17A C18A 1.385(6) .
C17A H17A 0.9500 .
C18A H18A 0.9500 .
C19A N20A 1.343(5) .
C19A C24A 1.388(6) .
N20A C21A 1.353(5) .
C21A C22A 1.383(6) .
C21A C212 1.500(6) .
C212 H21D 0.9800 .
C212 H21E 0.9800 .
C212 H21F 0.9800 .
C22A C23A 1.367(7) .
C22A H22A 0.9500 .
C23A C24A 1.384(7) .
C23A H23A 0.9500 .
C24A H24A 0.9500 .
B1B F4B 1.380(6) .
B1B F2B 1.385(5) .
B1B F1B 1.390(5) .
B1B F3B 1.393(5) .
O1C C2C 1.362(9) .
O1C H1C 0.8400 .
C2C H2C1 0.9800 .
C2C H2C2 0.9800 .
C2C H2C3 0.9800 .
C1D C2D 1.399(6) .
C1D C6D 1.404(6) .
C1D C11D 1.483(6) .
C11D H11B 0.9800 .
C11D H11C 0.9800 .
C11D H11D 0.9800 .
C2D C3D 1.383(6) .
C2D H2D 0.9500 .
C3D C4D 1.387(6) .
C3D H3D 0.9500 .
C4D C5D 1.379(6) .
C4D H4D 0.9500 .
C5D C6D 1.391(6) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
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
C211 H21A O1C 0.98 2.53 3.505(9) 178.9 7_655
C12A H12A F1B 0.95 2.53 3.475(5) 171.3 1_455
C212 H21E F1B 0.98 2.55 3.479(5) 158.2 6_567
C24A H24A O1C 0.95 2.26 3.187(9) 165.8 4_656
O1C H1C F4B 0.84 1.93 2.767(9) 171.9 4_656
