#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:08:46 +0100 (vie 25 de mar de 2016) $
#$Revision: 179828 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/24/7012448.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_7012448
loop_
_publ_author_name
'Tuna, Floriana'
'Clarkson, Guy'
'Alcock, Nathaniel W.'
'Hannon, Michael J.'
_publ_section_title
;
 The effect of phenyl substituents on supramolecular assemblies
 containing directly linked bis-pyridylimine ligands: synthesis and
 structural characterisation of mononuclear nickel(ii) and dinuclear
 silver(i) and cobalt(iii) complexes of (2-pyridyl)phenylketazine
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2149
_journal_paper_doi               10.1039/b211006g
_journal_year                    2003
_chemical_formula_sum            'C50 H44 Ag2 B2 F8 N8 O2'
_chemical_formula_weight         1178.29
_chemical_name_systematic
;
?
;
_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                 105.053(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.4450(16)
_cell_length_b                   15.3350(11)
_cell_length_c                   32.547(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      3
_cell_volume                     9854.1(14)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.813
_diffrn_measured_fraction_theta_max 0.813
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.1395
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            39427
_diffrn_reflns_theta_full        29.36
_diffrn_reflns_theta_max         29.36
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1320
_refine_ls_number_reflns         22036
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1802
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0568P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                10162
_reflns_number_total             22036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211006g.txt
_cod_data_source_block           ft14
_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_cell_volume        9854.2(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012448
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
Ag1 Ag 0.21934(3) 0.59385(4) 0.854682(17) 0.04053(16) Uani 1 1 d . . .
Ag2 Ag -0.00633(3) 0.51903(3) 0.866317(18) 0.03975(16) Uani 1 1 d . . .
Ag3 Ag 0.28621(3) 0.39700(4) 0.642873(17) 0.03975(16) Uani 1 1 d . . .
Ag4 Ag 0.51033(3) 0.47032(4) 0.625700(19) 0.04331(17) Uani 1 1 d . . .
N101 N 0.1848(3) 0.7002(4) 0.80889(17) 0.0349(14) Uani 1 1 d . . .
C102 C 0.2237(4) 0.7667(5) 0.8035(2) 0.0418(19) Uani 1 1 d . . .
H10B H 0.2696 0.7669 0.8197 0.050 Uiso 1 1 calc R . .
C103 C 0.2019(4) 0.8351(5) 0.7761(2) 0.0431(19) Uani 1 1 d . . .
H10E H 0.2320 0.8808 0.7736 0.052 Uiso 1 1 calc R . .
C104 C 0.1361(4) 0.8360(4) 0.7524(2) 0.0409(19) Uani 1 1 d . . .
H10C H 0.1192 0.8824 0.7333 0.049 Uiso 1 1 calc R . .
C105 C 0.0948(4) 0.7675(4) 0.7572(2) 0.0385(18) Uani 1 1 d . . .
H10D H 0.0489 0.7663 0.7409 0.046 Uiso 1 1 calc R . .
C106 C 0.1202(3) 0.6997(4) 0.78573(19) 0.0281(15) Uani 1 1 d . . .
C107 C 0.0764(3) 0.6248(4) 0.79110(18) 0.0239(14) Uani 1 1 d . . .
C108 C 0.0023(3) 0.6330(4) 0.7759(2) 0.0289(15) Uani 1 1 d . . .
C109 C -0.0305(3) 0.7059(4) 0.7881(2) 0.0341(17) Uani 1 1 d . . .
H10A H -0.0046 0.7496 0.8058 0.041 Uiso 1 1 calc R . .
C110 C -0.1013(4) 0.7143(5) 0.7742(2) 0.0408(19) Uani 1 1 d . . .
H11D H -0.1233 0.7631 0.7826 0.049 Uiso 1 1 calc R . .
C111 C -0.1383(4) 0.6517(5) 0.7483(2) 0.045(2) Uani 1 1 d . . .
H11C H -0.1861 0.6577 0.7389 0.054 Uiso 1 1 calc R . .
C112 C -0.1076(4) 0.5798(5) 0.7356(2) 0.046(2) Uani 1 1 d . . .
H11B H -0.1340 0.5371 0.7175 0.055 Uiso 1 1 calc R . .
C113 C -0.0378(3) 0.5709(4) 0.7498(2) 0.0346(17) Uani 1 1 d . . .
H11A H -0.0168 0.5212 0.7414 0.041 Uiso 1 1 calc R . .
N114 N 0.1079(3) 0.5571(3) 0.80861(16) 0.0277(13) Uani 1 1 d . . .
N115 N 0.0678(2) 0.4913(3) 0.81813(16) 0.0284(13) Uani 1 1 d . . .
C116 C 0.0928(3) 0.4132(4) 0.82245(18) 0.0237(14) Uani 1 1 d . . .
C117 C 0.0513(3) 0.3446(4) 0.8370(2) 0.0298(16) Uani 1 1 d . . .
N118 N 0.0041(3) 0.3751(3) 0.85629(17) 0.0294(13) Uani 1 1 d . . .
C119 C -0.0353(3) 0.3153(5) 0.8686(2) 0.0390(18) Uani 1 1 d . . .
H11E H -0.0690 0.3352 0.8818 0.047 Uiso 1 1 calc R . .
C120 C -0.0293(4) 0.2274(5) 0.8632(2) 0.0407(18) Uani 1 1 d . . .
H12E H -0.0575 0.1876 0.8730 0.049 Uiso 1 1 calc R . .
C121 C 0.0176(4) 0.1979(5) 0.8435(2) 0.045(2) Uani 1 1 d . . .
H12C H 0.0220 0.1372 0.8389 0.054 Uiso 1 1 calc R . .
C122 C 0.0586(4) 0.2573(4) 0.8304(2) 0.0367(17) Uani 1 1 d . . .
H12A H 0.0918 0.2378 0.8167 0.044 Uiso 1 1 calc R . .
C123 C 0.1576(3) 0.3867(4) 0.8132(2) 0.0313(16) Uani 1 1 d . . .
C124 C 0.2031(3) 0.3316(4) 0.8412(2) 0.0352(17) Uani 1 1 d . . .
H12B H 0.1920 0.3107 0.8660 0.042 Uiso 1 1 calc R . .
C125 C 0.2628(4) 0.3073(5) 0.8334(3) 0.051(2) Uani 1 1 d . . .
H12G H 0.2941 0.2721 0.8533 0.061 Uiso 1 1 calc R . .
C126 C 0.2773(4) 0.3347(5) 0.7965(3) 0.058(2) Uani 1 1 d . . .
H12H H 0.3190 0.3182 0.7910 0.069 Uiso 1 1 calc R . .
C127 C 0.2329(4) 0.3850(5) 0.7675(3) 0.057(2) Uani 1 1 d . . .
H12F H 0.2429 0.4007 0.7416 0.069 Uiso 1 1 calc R . .
C128 C 0.1729(4) 0.4134(4) 0.7759(2) 0.0424(19) Uani 1 1 d . . .
H12D H 0.1428 0.4505 0.7564 0.051 Uiso 1 1 calc R . .
N201 N 0.2791(3) 0.5031(3) 0.90157(16) 0.0307(13) Uani 1 1 d . . .
C202 C 0.3416(3) 0.4768(4) 0.9005(2) 0.0328(16) Uani 1 1 d . . .
H20B H 0.3610 0.5007 0.8794 0.039 Uiso 1 1 calc R . .
C203 C 0.3785(3) 0.4164(5) 0.9287(2) 0.0447(19) Uani 1 1 d . . .
H20C H 0.4229 0.4004 0.9276 0.054 Uiso 1 1 calc R . .
C204 C 0.3494(4) 0.3801(5) 0.9584(2) 0.048(2) Uani 1 1 d . . .
H20E H 0.3735 0.3376 0.9778 0.058 Uiso 1 1 calc R . .
C205 C 0.2851(3) 0.4054(4) 0.9601(2) 0.0387(18) Uani 1 1 d . . .
H20A H 0.2642 0.3801 0.9802 0.046 Uiso 1 1 calc R . .
C206 C 0.2518(3) 0.4686(4) 0.9318(2) 0.0274(15) Uani 1 1 d . . .
C207 C 0.1836(3) 0.5003(4) 0.93348(19) 0.0294(16) Uani 1 1 d . . .
C208 C 0.1443(3) 0.4525(5) 0.9585(2) 0.0332(17) Uani 1 1 d . . .
C209 C 0.1254(4) 0.3676(5) 0.9497(2) 0.047(2) Uani 1 1 d . . .
H20D H 0.1416 0.3366 0.9291 0.056 Uiso 1 1 calc R . .
C210 C 0.0822(4) 0.3252(6) 0.9708(3) 0.060(2) Uani 1 1 d . . .
H21B H 0.0682 0.2668 0.9640 0.072 Uiso 1 1 calc R . .
C211 C 0.0604(4) 0.3709(7) 1.0021(3) 0.068(3) Uani 1 1 d . . .
H21D H 0.0302 0.3439 1.0160 0.081 Uiso 1 1 calc R . .
C212 C 0.0826(4) 0.4546(6) 1.0128(3) 0.064(3) Uani 1 1 d . . .
H21E H 0.0697 0.4842 1.0351 0.076 Uiso 1 1 calc R . .
C213 C 0.1237(4) 0.4957(5) 0.9909(2) 0.049(2) Uani 1 1 d . . .
H21C H 0.1381 0.5539 0.9980 0.058 Uiso 1 1 calc R . .
N214 N 0.1631(3) 0.5712(3) 0.91296(16) 0.0290(13) Uani 1 1 d . . .
N215 N 0.0980(3) 0.5965(4) 0.91235(16) 0.0308(13) Uani 1 1 d . . .
C216 C 0.0867(3) 0.6802(4) 0.91059(18) 0.0270(15) Uani 1 1 d . . .
C217 C 0.0153(3) 0.7057(4) 0.9064(2) 0.0280(15) Uani 1 1 d . . .
N218 N -0.0341(2) 0.6481(3) 0.88825(16) 0.0296(13) Uani 1 1 d . . .
C219 C -0.0987(3) 0.6700(4) 0.8851(2) 0.0335(17) Uani 1 1 d . . .
H21A H -0.1335 0.6302 0.8721 0.040 Uiso 1 1 calc R . .
C220 C -0.1163(3) 0.7485(5) 0.9000(2) 0.0392(18) Uani 1 1 d . . .
H22B H -0.1627 0.7622 0.8967 0.047 Uiso 1 1 calc R . .
C221 C -0.0677(4) 0.8061(4) 0.9194(2) 0.0380(18) Uani 1 1 d . . .
H22E H -0.0794 0.8592 0.9308 0.046 Uiso 1 1 calc R . .
C222 C -0.0008(3) 0.7857(4) 0.9224(2) 0.0363(17) Uani 1 1 d . . .
H22D H 0.0342 0.8256 0.9351 0.044 Uiso 1 1 calc R . .
C223 C 0.1378(3) 0.7491(4) 0.9137(2) 0.0302(16) Uani 1 1 d . . .
C224 C 0.1249(4) 0.8199(4) 0.8861(2) 0.0407(18) Uani 1 1 d . . .
H22A H 0.0823 0.8247 0.8658 0.049 Uiso 1 1 calc R . .
C225 C 0.1734(5) 0.8829(5) 0.8879(3) 0.053(2) Uani 1 1 d . . .
H22H H 0.1641 0.9303 0.8685 0.064 Uiso 1 1 calc R . .
C226 C 0.2339(4) 0.8785(6) 0.9169(3) 0.057(2) Uani 1 1 d . . .
H22F H 0.2666 0.9229 0.9179 0.068 Uiso 1 1 calc R . .
C227 C 0.2485(4) 0.8104(6) 0.9449(3) 0.052(2) Uani 1 1 d . . .
H22G H 0.2910 0.8073 0.9654 0.062 Uiso 1 1 calc R . .
C228 C 0.2002(3) 0.7458(5) 0.9429(2) 0.0395(18) Uani 1 1 d . . .
H22C H 0.2103 0.6981 0.9622 0.047 Uiso 1 1 calc R . .
N301 N 0.5040(3) 0.6115(3) 0.64099(17) 0.0338(14) Uani 1 1 d . . .
C302 C 0.5430(3) 0.6721(5) 0.6291(2) 0.0427(19) Uani 1 1 d . . .
H30B H 0.5742 0.6537 0.6138 0.051 Uiso 1 1 calc R . .
C303 C 0.5400(4) 0.7597(5) 0.6382(2) 0.045(2) Uani 1 1 d . . .
H30E H 0.5694 0.8003 0.6300 0.054 Uiso 1 1 calc R . .
C304 C 0.4932(4) 0.7871(5) 0.6596(2) 0.045(2) Uani 1 1 d . . .
H30D H 0.4894 0.8470 0.6660 0.054 Uiso 1 1 calc R . .
C305 C 0.4523(4) 0.7254(4) 0.6712(2) 0.0377(18) Uani 1 1 d . . .
H30A H 0.4197 0.7428 0.6857 0.045 Uiso 1 1 calc R . .
C306 C 0.4585(3) 0.6384(4) 0.66186(19) 0.0273(15) Uani 1 1 d . . .
C307 C 0.4167(3) 0.5686(4) 0.67603(19) 0.0260(15) Uani 1 1 d . . .
C308 C 0.3544(3) 0.5956(4) 0.6868(2) 0.0315(16) Uani 1 1 d . . .
C309 C 0.3091(4) 0.6504(4) 0.6608(3) 0.046(2) Uani 1 1 d . . .
H30C H 0.3196 0.6742 0.6363 0.055 Uiso 1 1 calc R . .
C310 C 0.2486(4) 0.6715(5) 0.6695(3) 0.059(2) Uani 1 1 d . . .
H31D H 0.2175 0.7086 0.6506 0.071 Uiso 1 1 calc R . .
C311 C 0.2329(5) 0.6397(6) 0.7051(4) 0.078(3) Uani 1 1 d . . .
H31E H 0.1910 0.6544 0.7109 0.094 Uiso 1 1 calc R . .
C312 C 0.2778(5) 0.5867(6) 0.7321(3) 0.072(3) Uani 1 1 d . . .
H31B H 0.2675 0.5658 0.7572 0.087 Uiso 1 1 calc R . .
C313 C 0.3390(4) 0.5625(4) 0.7234(2) 0.046(2) Uani 1 1 d . . .
H31C H 0.3695 0.5244 0.7421 0.055 Uiso 1 1 calc R . .
N314 N 0.4420(3) 0.4915(4) 0.67775(15) 0.0295(13) Uani 1 1 d . . .
N315 N 0.4001(3) 0.4250(3) 0.68558(17) 0.0296(13) Uani 1 1 d . . .
C316 C 0.4308(3) 0.3568(4) 0.70444(19) 0.0233(14) Uani 1 1 d . . .
C317 C 0.3865(3) 0.2826(4) 0.7087(2) 0.0257(15) Uani 1 1 d . . .
N318 N 0.3196(3) 0.2879(3) 0.68839(17) 0.0329(13) Uani 1 1 d . . .
C319 C 0.2794(3) 0.2212(4) 0.6929(2) 0.0368(17) Uani 1 1 d . . .
H31A H 0.2327 0.2247 0.6784 0.044 Uiso 1 1 calc R . .
C320 C 0.3013(4) 0.1486(5) 0.7169(2) 0.0426(19) Uani 1 1 d . . .
H32E H 0.2709 0.1030 0.7190 0.051 Uiso 1 1 calc R . .
C321 C 0.3690(4) 0.1441(5) 0.7379(2) 0.045(2) Uani 1 1 d . . .
H32H H 0.3859 0.0949 0.7551 0.054 Uiso 1 1 calc R . .
C322 C 0.4125(3) 0.2107(4) 0.7340(2) 0.0345(17) Uani 1 1 d . . .
H32C H 0.4593 0.2076 0.7483 0.041 Uiso 1 1 calc R . .
C323 C 0.5053(3) 0.3505(4) 0.7232(2) 0.0272(15) Uani 1 1 d . . .
C324 C 0.5418(3) 0.2828(4) 0.7110(2) 0.0353(17) Uani 1 1 d . . .
H32B H 0.5193 0.2410 0.6906 0.042 Uiso 1 1 calc R . .
C325 C 0.6108(4) 0.2772(5) 0.7287(2) 0.0424(19) Uani 1 1 d . . .
H32F H 0.6360 0.2317 0.7201 0.051 Uiso 1 1 calc R . .
C326 C 0.6434(4) 0.3371(5) 0.7587(3) 0.047(2) Uani 1 1 d . . .
H32G H 0.6906 0.3318 0.7714 0.056 Uiso 1 1 calc R . .
C327 C 0.6074(3) 0.4044(4) 0.7701(2) 0.0337(16) Uani 1 1 d . . .
H32D H 0.6299 0.4463 0.7904 0.040 Uiso 1 1 calc R . .
C328 C 0.5385(3) 0.4110(4) 0.7522(2) 0.0323(16) Uani 1 1 d . . .
H32A H 0.5138 0.4579 0.7600 0.039 Uiso 1 1 calc R . .
N401 N 0.5376(3) 0.3393(3) 0.60568(17) 0.0348(14) Uani 1 1 d . . .
C402 C 0.6012(3) 0.3141(5) 0.6086(2) 0.0385(18) Uani 1 1 d . . .
H40A H 0.6369 0.3527 0.6216 0.046 Uiso 1 1 calc R . .
C403 C 0.6180(4) 0.2352(5) 0.5938(2) 0.0380(18) Uani 1 1 d . . .
H40C H 0.6642 0.2209 0.5965 0.046 Uiso 1 1 calc R . .
C404 C 0.5681(4) 0.1776(5) 0.5752(2) 0.0442(19) Uani 1 1 d . . .
H40E H 0.5787 0.1228 0.5649 0.053 Uiso 1 1 calc R . .
C405 C 0.5004(4) 0.2022(4) 0.5717(2) 0.0397(18) Uani 1 1 d . . .
H40D H 0.4641 0.1644 0.5586 0.048 Uiso 1 1 calc R . .
C406 C 0.4875(3) 0.2832(4) 0.5878(2) 0.0290(16) Uani 1 1 d . . .
C407 C 0.4154(3) 0.3104(4) 0.58380(19) 0.0284(15) Uani 1 1 d . . .
C408 C 0.3638(3) 0.2414(4) 0.5828(2) 0.0293(16) Uani 1 1 d . . .
C409 C 0.3790(3) 0.1722(4) 0.6119(2) 0.0324(16) Uani 1 1 d . . .
H40B H 0.4229 0.1682 0.6309 0.039 Uiso 1 1 calc R . .
C410 C 0.3312(4) 0.1103(4) 0.6131(2) 0.0385(18) Uani 1 1 d . . .
H41C H 0.3418 0.0639 0.6330 0.046 Uiso 1 1 calc R . .
C411 C 0.2678(4) 0.1154(5) 0.5853(3) 0.043(2) Uani 1 1 d . . .
H41D H 0.2346 0.0726 0.5863 0.052 Uiso 1 1 calc R . .
C412 C 0.2522(3) 0.1826(5) 0.5560(2) 0.0401(19) Uani 1 1 d . . .
H41B H 0.2086 0.1848 0.5367 0.048 Uiso 1 1 calc R . .
C413 C 0.2990(3) 0.2467(4) 0.5544(2) 0.0332(17) Uani 1 1 d . . .
H41A H 0.2876 0.2934 0.5347 0.040 Uiso 1 1 calc R . .
N414 N 0.4062(2) 0.3931(3) 0.58253(16) 0.0273(13) Uani 1 1 d . . .
N415 N 0.3404(3) 0.4191(3) 0.58179(16) 0.0314(13) Uani 1 1 d . . .
C416 C 0.3209(3) 0.4929(4) 0.5637(2) 0.0303(16) Uani 1 1 d . . .
C417 C 0.2521(3) 0.5222(4) 0.5660(2) 0.0289(15) Uani 1 1 d . . .
N418 N 0.2259(3) 0.4882(3) 0.59646(16) 0.0315(13) Uani 1 1 d . . .
C419 C 0.1636(3) 0.5122(4) 0.5976(2) 0.0380(18) Uani 1 1 d . . .
H41E H 0.1449 0.4884 0.6190 0.046 Uiso 1 1 calc R . .
C420 C 0.1261(4) 0.5698(5) 0.5690(2) 0.047(2) Uani 1 1 d . . .
H42A H 0.0822 0.5860 0.5710 0.056 Uiso 1 1 calc R . .
C421 C 0.1515(4) 0.6044(5) 0.5374(3) 0.060(2) Uani 1 1 d . . .
H42E H 0.1257 0.6438 0.5170 0.072 Uiso 1 1 calc R . .
C422 C 0.2163(4) 0.5796(5) 0.5365(2) 0.049(2) Uani 1 1 d . . .
H42C H 0.2358 0.6026 0.5154 0.058 Uiso 1 1 calc R . .
C423 C 0.3599(3) 0.5474(5) 0.5413(2) 0.0350(17) Uani 1 1 d . . .
C424 C 0.3709(4) 0.6327(5) 0.5525(2) 0.053(2) Uani 1 1 d . . .
H42D H 0.3492 0.6578 0.5722 0.063 Uiso 1 1 calc R . .
C425 C 0.4141(5) 0.6840(7) 0.5352(3) 0.084(3) Uani 1 1 d . . .
H42H H 0.4237 0.7426 0.5442 0.100 Uiso 1 1 calc R . .
C426 C 0.4421(5) 0.6485(9) 0.5051(4) 0.099(5) Uani 1 1 d . . .
H42F H 0.4704 0.6831 0.4927 0.118 Uiso 1 1 calc R . .
C427 C 0.4298(5) 0.5648(8) 0.4931(4) 0.096(4) Uani 1 1 d . . .
H42G H 0.4494 0.5415 0.4720 0.116 Uiso 1 1 calc R . .
C428 C 0.3894(4) 0.5119(6) 0.5108(3) 0.062(3) Uani 1 1 d . . .
H42B H 0.3819 0.4526 0.5024 0.075 Uiso 1 1 calc R . .
B10 B -0.0540(6) 0.9607(7) 0.8297(3) 0.058(3) Uani 1 1 d . . .
F11 F -0.0232(3) 0.9898(3) 0.87077(15) 0.0818(16) Uani 1 1 d . . .
F12 F -0.0063(3) 0.9187(3) 0.81361(17) 0.0819(16) Uani 1 1 d . . .
F13 F -0.1065(3) 0.9060(3) 0.83005(14) 0.0769(16) Uani 1 1 d . . .
F14 F -0.0762(2) 1.0327(3) 0.80470(15) 0.0607(12) Uani 1 1 d . . .
B20 B 0.4544(5) 0.5341(6) 0.8331(3) 0.050(3) Uani 1 1 d . . .
F21 F 0.4855(3) 0.5092(3) 0.87501(16) 0.0852(16) Uani 1 1 d . . .
F22 F 0.4059(3) 0.5957(3) 0.83326(15) 0.0853(18) Uani 1 1 d . . .
F23 F 0.4239(2) 0.4616(3) 0.81124(15) 0.0605(13) Uani 1 1 d . . .
F24 F 0.5001(3) 0.5678(3) 0.81325(17) 0.0884(18) Uani 1 1 d . . .
B30 B 0.1940(6) 0.5510(7) 0.1605(4) 0.063(3) Uani 1 1 d . . .
F31 F 0.1888(2) 0.6393(3) 0.16910(16) 0.0777(15) Uani 1 1 d . . .
F32 F 0.2571(3) 0.5376(4) 0.15484(19) 0.119(2) Uani 1 1 d . . .
F33 F 0.1485(3) 0.5325(4) 0.1238(3) 0.132(3) Uani 1 1 d . . .
F34 F 0.1871(6) 0.5106(5) 0.1939(3) 0.219(6) Uani 1 1 d . . .
B40A B 0.6747(13) 0.6623(17) 0.5612(7) 0.039(9) Uiso 0.275(10) 1 d PD A 1
F43A F 0.6763(19) 0.588(2) 0.5730(11) 0.184(16) Uiso 0.275(10) 1 d PD A 1
F41A F 0.729(2) 0.682(3) 0.5529(14) 0.24(3) Uiso 0.275(10) 1 d PD A 1
F42A F 0.6307(19) 0.672(2) 0.5282(10) 0.205(19) Uiso 0.275(10) 1 d PD A 1
F44A F 0.6668(12) 0.7113(15) 0.5882(7) 0.114(10) Uiso 0.275(10) 1 d PD A 1
B40B B 0.7340(11) 0.6448(11) 0.5655(5) 0.145(10) Uani 0.725(10) 1 d PDU A 2
F41B F 0.6710(9) 0.6717(10) 0.5612(9) 0.51(3) Uani 0.725(10) 1 d PDU A 2
F42B F 0.7522(8) 0.5926(7) 0.5977(4) 0.210(9) Uani 0.725(10) 1 d PD A 2
F43B F 0.7379(6) 0.6012(6) 0.5306(3) 0.157(5) Uani 0.725(10) 1 d PD A 2
F44B F 0.7712(6) 0.7162(6) 0.5701(3) 0.152(5) Uani 0.725(10) 1 d PD A 2
O11 O 0.6561(4) 0.5098(4) 0.6350(3) 0.102(3) Uani 1 1 d . . .
H11 H 0.6593 0.5467 0.6165 0.153 Uiso 1 1 calc R . .
C11 C 0.6915(6) 0.5397(8) 0.6753(3) 0.111(4) Uani 1 1 d . . .
H11I H 0.7386 0.5518 0.6754 0.166 Uiso 1 1 calc R . .
H11J H 0.6905 0.4950 0.6966 0.166 Uiso 1 1 calc R . .
H11K H 0.6703 0.5932 0.6821 0.166 Uiso 1 1 calc R . .
O22 O 0.5736(7) 0.4088(6) 0.9306(4) 0.193(5) Uani 1 1 d . . .
H22 H 0.5399 0.4315 0.9136 0.289 Uiso 1 1 calc R . .
C22 C 0.5944(9) 0.4604(8) 0.9650(4) 0.188(9) Uani 1 1 d . . .
H11F H 0.6249 0.5053 0.9593 0.283 Uiso 1 1 calc R . .
H11G H 0.6183 0.4251 0.9894 0.283 Uiso 1 1 calc R . .
H11H H 0.5550 0.4882 0.9714 0.283 Uiso 1 1 calc R . .
O33A O 0.0600(9) 0.0171(15) 0.9493(6) 0.183(9) Uiso 0.66(2) 1 d P B 1
C33A C 0.1177(12) 0.0690(16) 0.9483(8) 0.139(10) Uiso 0.66(2) 1 d P B 1
O33B O 0.061(2) 0.087(3) 0.9465(12) 0.188(16) Uiso 0.34(2) 1 d P B 2
C33B C 0.1302(19) 0.102(2) 0.9932(13) 0.116(17) Uiso 0.34(2) 1 d P B 2
O44A O 0.3074(6) 0.6655(7) 1.0994(4) 0.089(5) Uiso 0.562(11) 1 d P C 1
C44A C 0.254(2) 0.6626(18) 1.0631(12) 0.169(12) Uiso 0.562(11) 1 d P C 1
O44B O 0.1925(10) 0.6860(10) 1.0385(5) 0.095(6) Uiso 0.438(11) 1 d P C 2
C44B C 0.1437(11) 0.6814(13) 1.0563(6) 0.067(7) Uiso 0.438(11) 1 d P C 2
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'
B B 0.0013 0.0007 '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'
Ag Ag -0.8971 1.1015 '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
_geom_angle_publ_flag
N201 Ag1 N101 165.32(19) . . ?
N201 Ag1 N114 122.89(19) . . ?
N101 Ag1 N114 70.82(19) . . ?
N201 Ag1 N214 70.39(18) . . ?
N101 Ag1 N214 119.34(18) . . ?
N114 Ag1 N214 83.88(17) . . ?
N218 Ag2 N118 163.78(18) . . ?
N218 Ag2 N115 127.06(18) . . ?
N118 Ag2 N115 69.15(18) . . ?
N218 Ag2 N215 69.10(18) . . ?
N118 Ag2 N215 116.38(18) . . ?
N115 Ag2 N215 84.07(16) . . ?
N418 Ag3 N318 164.16(19) . . ?
N418 Ag3 N315 124.63(18) . . ?
N318 Ag3 N315 70.58(19) . . ?
N418 Ag3 N415 69.89(18) . . ?
N318 Ag3 N415 120.12(18) . . ?
N315 Ag3 N415 82.84(17) . . ?
N401 Ag4 N301 166.75(19) . . ?
N401 Ag4 N314 123.08(18) . . ?
N301 Ag4 N314 69.22(18) . . ?
N401 Ag4 N414 69.67(19) . . ?
N301 Ag4 N414 119.34(18) . . ?
N314 Ag4 N414 84.16(16) . . ?
C102 N101 C106 117.7(6) . . ?
C102 N101 Ag1 124.0(5) . . ?
C106 N101 Ag1 118.2(4) . . ?
N101 C102 C103 124.4(7) . . ?
C104 C103 C102 118.7(7) . . ?
C103 C104 C105 118.0(7) . . ?
C104 C105 C106 120.5(7) . . ?
N101 C106 C105 120.6(6) . . ?
N101 C106 C107 118.1(6) . . ?
C105 C106 C107 121.2(6) . . ?
N114 C107 C108 125.1(6) . . ?
N114 C107 C106 115.5(6) . . ?
C108 C107 C106 119.4(6) . . ?
C113 C108 C109 117.7(6) . . ?
C113 C108 C107 122.5(6) . . ?
C109 C108 C107 119.8(6) . . ?
C110 C109 C108 120.4(6) . . ?
C111 C110 C109 119.5(7) . . ?
C110 C111 C112 121.4(7) . . ?
C111 C112 C113 119.2(7) . . ?
C112 C113 C108 121.8(7) . . ?
C107 N114 N115 115.7(5) . . ?
C107 N114 Ag1 111.6(4) . . ?
N115 N114 Ag1 122.8(4) . . ?
C116 N115 N114 117.2(5) . . ?
C116 N115 Ag2 112.2(4) . . ?
N114 N115 Ag2 120.7(4) . . ?
N115 C116 C123 125.2(6) . . ?
N115 C116 C117 116.2(5) . . ?
C123 C116 C117 118.6(5) . . ?
N118 C117 C122 121.8(6) . . ?
N118 C117 C116 115.5(5) . . ?
C122 C117 C116 122.6(6) . . ?
C119 N118 C117 116.9(6) . . ?
C119 N118 Ag2 122.5(4) . . ?
C117 N118 Ag2 120.6(4) . . ?
N118 C119 C120 123.3(7) . . ?
C121 C120 C119 119.1(6) . . ?
C120 C121 C122 119.0(7) . . ?
C117 C122 C121 119.7(7) . . ?
C128 C123 C124 118.8(6) . . ?
C128 C123 C116 120.7(6) . . ?
C124 C123 C116 120.4(6) . . ?
C125 C124 C123 121.3(7) . . ?
C124 C125 C126 119.0(8) . . ?
C127 C126 C125 121.3(7) . . ?
C126 C127 C128 120.2(8) . . ?
C123 C128 C127 119.2(7) . . ?
C202 N201 C206 118.3(5) . . ?
C202 N201 Ag1 122.2(4) . . ?
C206 N201 Ag1 119.5(4) . . ?
N201 C202 C203 122.7(6) . . ?
C204 C203 C202 118.5(6) . . ?
C203 C204 C205 120.1(7) . . ?
C204 C205 C206 118.3(6) . . ?
N201 C206 C205 122.0(6) . . ?
N201 C206 C207 117.7(5) . . ?
C205 C206 C207 120.3(6) . . ?
N214 C207 C208 123.7(6) . . ?
N214 C207 C206 116.0(5) . . ?
C208 C207 C206 120.3(6) . . ?
C209 C208 C213 118.9(7) . . ?
C209 C208 C207 121.5(6) . . ?
C213 C208 C207 119.5(7) . . ?
C208 C209 C210 121.1(8) . . ?
C211 C210 C209 118.8(8) . . ?
C212 C211 C210 120.3(8) . . ?
C211 C212 C213 119.8(8) . . ?
C212 C213 C208 120.9(8) . . ?
C207 N214 N215 115.3(5) . . ?
C207 N214 Ag1 111.2(4) . . ?
N215 N214 Ag1 125.8(4) . . ?
C216 N215 N214 115.9(5) . . ?
C216 N215 Ag2 108.7(4) . . ?
N214 N215 Ag2 122.1(4) . . ?
N215 C216 C223 126.2(6) . . ?
N215 C216 C217 115.0(6) . . ?
C223 C216 C217 118.8(6) . . ?
N218 C217 C222 120.8(6) . . ?
N218 C217 C216 118.2(6) . . ?
C222 C217 C216 121.0(6) . . ?
C219 N218 C217 118.5(6) . . ?
C219 N218 Ag2 121.8(4) . . ?
C217 N218 Ag2 119.7(4) . . ?
N218 C219 C220 122.2(6) . . ?
C221 C220 C219 120.4(6) . . ?
C220 C221 C222 118.4(7) . . ?
C221 C222 C217 119.6(7) . . ?
C228 C223 C224 117.5(7) . . ?
C228 C223 C216 122.2(6) . . ?
C224 C223 C216 120.3(6) . . ?
C225 C224 C223 120.4(8) . . ?
C226 C225 C224 121.0(8) . . ?
C225 C226 C227 120.4(8) . . ?
C226 C227 C228 119.0(8) . . ?
C223 C228 C227 121.6(7) . . ?
C302 N301 C306 118.0(6) . . ?
C302 N301 Ag4 122.2(5) . . ?
C306 N301 Ag4 119.7(4) . . ?
N301 C302 C303 123.3(7) . . ?
C302 C303 C304 118.5(7) . . ?
C305 C304 C303 118.4(7) . . ?
C304 C305 C306 120.4(7) . . ?
N301 C306 C305 121.4(6) . . ?
N301 C306 C307 117.0(6) . . ?
C305 C306 C307 121.6(6) . . ?
N314 C307 C308 127.9(6) . . ?
N314 C307 C306 114.2(5) . . ?
C308 C307 C306 117.9(6) . . ?
C309 C308 C313 118.8(7) . . ?
C309 C308 C307 121.0(6) . . ?
C313 C308 C307 120.1(6) . . ?
C308 C309 C310 121.1(8) . . ?
C311 C310 C309 120.7(9) . . ?
C312 C311 C310 119.4(9) . . ?
C311 C312 C313 121.0(9) . . ?
C312 C313 C308 118.9(8) . . ?
C307 N314 N315 114.8(5) . . ?
C307 N314 Ag4 112.5(4) . . ?
N315 N314 Ag4 120.7(4) . . ?
C316 N315 N314 115.6(5) . . ?
C316 N315 Ag3 114.0(4) . . ?
N314 N315 Ag3 124.7(4) . . ?
N315 C316 C317 115.7(6) . . ?
N315 C316 C323 124.5(5) . . ?
C317 C316 C323 119.7(5) . . ?
N318 C317 C322 121.0(6) . . ?
N318 C317 C316 118.0(5) . . ?
C322 C317 C316 120.9(6) . . ?
C319 N318 C317 118.0(6) . . ?
C319 N318 Ag3 123.7(5) . . ?
C317 N318 Ag3 117.8(4) . . ?
N318 C319 C320 124.3(7) . . ?
C319 C320 C321 117.5(7) . . ?
C320 C321 C322 120.4(7) . . ?
C321 C322 C317 118.8(6) . . ?
C328 C323 C324 119.7(6) . . ?
C328 C323 C316 120.5(6) . . ?
C324 C323 C316 119.9(6) . . ?
C325 C324 C323 119.5(7) . . ?
C326 C325 C324 120.4(7) . . ?
C327 C326 C325 119.9(7) . . ?
C326 C327 C328 120.0(7) . . ?
C323 C328 C327 120.6(6) . . ?
C402 N401 C406 117.5(6) . . ?
C402 N401 Ag4 123.6(5) . . ?
C406 N401 Ag4 118.9(4) . . ?
N401 C402 C403 123.8(7) . . ?
C404 C403 C402 119.8(6) . . ?
C403 C404 C405 117.9(7) . . ?
C406 C405 C404 118.8(7) . . ?
N401 C406 C405 122.2(6) . . ?
N401 C406 C407 118.5(6) . . ?
C405 C406 C407 119.2(6) . . ?
N414 C407 C408 127.2(6) . . ?
N414 C407 C406 114.3(6) . . ?
C408 C407 C406 118.5(6) . . ?
C409 C408 C413 119.5(6) . . ?
C409 C408 C407 119.4(6) . . ?
C413 C408 C407 121.0(6) . . ?
C410 C409 C408 120.6(7) . . ?
C409 C410 C411 120.0(7) . . ?
C410 C411 C412 120.2(7) . . ?
C413 C412 C411 121.2(7) . . ?
C412 C413 C408 118.5(7) . . ?
C407 N414 N415 114.7(5) . . ?
C407 N414 Ag4 110.5(4) . . ?
N415 N414 Ag4 123.1(4) . . ?
C416 N415 N414 116.1(5) . . ?
C416 N415 Ag3 109.2(4) . . ?
N414 N415 Ag3 124.2(4) . . ?
N415 C416 C423 125.6(6) . . ?
N415 C416 C417 115.0(6) . . ?
C423 C416 C417 119.4(6) . . ?
N418 C417 C422 121.5(6) . . ?
N418 C417 C416 118.6(6) . . ?
C422 C417 C416 119.9(6) . . ?
C419 N418 C417 118.5(6) . . ?
C419 N418 Ag3 121.8(4) . . ?
C417 N418 Ag3 119.7(4) . . ?
N418 C419 C420 122.1(6) . . ?
C419 C420 C421 120.3(7) . . ?
C420 C421 C422 117.2(7) . . ?
C417 C422 C421 120.3(7) . . ?
C424 C423 C428 119.6(7) . . ?
C424 C423 C416 119.0(7) . . ?
C428 C423 C416 121.2(7) . . ?
C423 C424 C425 120.5(9) . . ?
C426 C425 C424 119.1(10) . . ?
C427 C426 C425 120.4(10) . . ?
C426 C427 C428 121.7(10) . . ?
C427 C428 C423 118.6(9) . . ?
F13 B10 F14 111.0(9) . . ?
F13 B10 F12 110.6(8) . . ?
F14 B10 F12 107.9(7) . . ?
F13 B10 F11 110.4(7) . . ?
F14 B10 F11 107.9(8) . . ?
F12 B10 F11 109.0(9) . . ?
F24 B20 F22 109.0(7) . . ?
F24 B20 F23 109.5(7) . . ?
F22 B20 F23 109.1(8) . . ?
F24 B20 F21 111.7(8) . . ?
F22 B20 F21 109.3(7) . . ?
F23 B20 F21 108.3(7) . . ?
F34 B30 F33 116.6(11) . . ?
F34 B30 F32 110.8(10) . . ?
F33 B30 F32 107.9(9) . . ?
F34 B30 F31 105.6(9) . . ?
F33 B30 F31 108.3(8) . . ?
F32 B30 F31 107.3(9) . . ?
F44A B40A F43A 111.0(18) . . ?
F44A B40A F42A 111.3(19) . . ?
F43A B40A F42A 110.4(19) . . ?
F44A B40A F41A 107.9(19) . . ?
F43A B40A F41A 110.2(19) . . ?
F42A B40A F41A 105.9(18) . . ?
F42B B40B F44B 112.6(15) . . ?
F42B B40B F41B 110.2(16) . . ?
F44B B40B F41B 105.6(14) . . ?
F42B B40B F43B 108.1(14) . . ?
F44B B40B F43B 110.6(14) . . ?
F41B B40B F43B 109.7(16) . . ?
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
Ag1 N201 2.189(5) . ?
Ag1 N101 2.199(5) . ?
Ag1 N114 2.446(5) . ?
Ag1 N214 2.485(5) . ?
Ag2 N218 2.227(5) . ?
Ag2 N118 2.249(5) . ?
Ag2 N115 2.484(5) . ?
Ag2 N215 2.559(5) . ?
Ag3 N418 2.189(5) . ?
Ag3 N318 2.222(5) . ?
Ag3 N315 2.420(5) . ?
Ag3 N415 2.538(5) . ?
Ag4 N401 2.227(5) . ?
Ag4 N301 2.233(5) . ?
Ag4 N314 2.481(5) . ?
Ag4 N414 2.521(5) . ?
N101 C102 1.332(8) . ?
N101 C106 1.340(8) . ?
C102 C103 1.374(9) . ?
C103 C104 1.365(9) . ?
C104 C105 1.381(9) . ?
C105 C106 1.401(8) . ?
C106 C107 1.494(8) . ?
C107 N114 1.276(7) . ?
C107 C108 1.471(8) . ?
C108 C113 1.393(9) . ?
C108 C109 1.413(8) . ?
C109 C110 1.406(9) . ?
C110 C111 1.367(10) . ?
C111 C112 1.383(9) . ?
C112 C113 1.388(9) . ?
N114 N115 1.384(6) . ?
N115 C116 1.297(7) . ?
C116 C123 1.490(8) . ?
C116 C117 1.503(8) . ?
C117 N118 1.362(7) . ?
C117 C122 1.371(8) . ?
N118 C119 1.350(8) . ?
C119 C120 1.369(9) . ?
C120 C121 1.361(9) . ?
C121 C122 1.380(9) . ?
C123 C128 1.389(9) . ?
C123 C124 1.404(9) . ?
C124 C125 1.360(9) . ?
C125 C126 1.376(11) . ?
C126 C127 1.366(11) . ?
C127 C128 1.393(9) . ?
N201 C202 1.349(7) . ?
N201 C206 1.358(7) . ?
C202 C203 1.381(9) . ?
C203 C204 1.378(10) . ?
C204 C205 1.387(9) . ?
C205 C206 1.389(8) . ?
C206 C207 1.491(8) . ?
C207 N214 1.288(8) . ?
C207 C208 1.479(8) . ?
C208 C209 1.367(9) . ?
C208 C213 1.399(9) . ?
C209 C210 1.409(10) . ?
C210 C211 1.400(12) . ?
C211 C212 1.375(11) . ?
C212 C213 1.388(10) . ?
N214 N215 1.381(6) . ?
N215 C216 1.302(7) . ?
C216 C223 1.471(9) . ?
C216 C217 1.485(8) . ?
C217 N218 1.356(8) . ?
C217 C222 1.403(8) . ?
N218 C219 1.340(7) . ?
C219 C220 1.379(9) . ?
C220 C221 1.357(9) . ?
C221 C222 1.384(8) . ?
C223 C228 1.379(9) . ?
C223 C224 1.391(9) . ?
C224 C225 1.374(9) . ?
C225 C226 1.349(11) . ?
C226 C227 1.367(11) . ?
C227 C228 1.389(9) . ?
N301 C302 1.345(8) . ?
N301 C306 1.351(8) . ?
C302 C303 1.380(9) . ?
C303 C304 1.386(10) . ?
C304 C305 1.380(8) . ?
C305 C306 1.380(8) . ?
C306 C307 1.515(8) . ?
C307 N314 1.287(7) . ?
C307 C308 1.465(8) . ?
C308 C309 1.369(9) . ?
C308 C313 1.405(9) . ?
C309 C310 1.377(10) . ?
C310 C311 1.371(12) . ?
C311 C312 1.363(13) . ?
C312 C313 1.402(11) . ?
N314 N315 1.398(6) . ?
N315 C316 1.290(7) . ?
C316 C317 1.484(8) . ?
C316 C323 1.490(8) . ?
C317 N318 1.358(7) . ?
C317 C322 1.396(8) . ?
N318 C319 1.343(7) . ?
C319 C320 1.367(9) . ?
C320 C321 1.378(9) . ?
C321 C322 1.380(9) . ?
C323 C328 1.372(8) . ?
C323 C324 1.394(8) . ?
C324 C325 1.383(9) . ?
C325 C326 1.379(10) . ?
C326 C327 1.375(9) . ?
C327 C328 1.382(8) . ?
N401 C402 1.337(8) . ?
N401 C406 1.348(8) . ?
C402 C403 1.378(9) . ?
C403 C404 1.366(9) . ?
C404 C405 1.411(9) . ?
C405 C406 1.400(9) . ?
C406 C407 1.504(8) . ?
C407 N414 1.281(7) . ?
C407 C408 1.489(8) . ?
C408 C409 1.402(9) . ?
C408 C413 1.407(8) . ?
C409 C410 1.371(8) . ?
C410 C411 1.376(9) . ?
C411 C412 1.384(10) . ?
C412 C413 1.381(9) . ?
N414 N415 1.396(7) . ?
N415 C416 1.291(8) . ?
C416 C423 1.472(8) . ?
C416 C417 1.498(8) . ?
C417 N418 1.349(7) . ?
C417 C422 1.365(9) . ?
N418 C419 1.335(7) . ?
C419 C420 1.366(9) . ?
C420 C421 1.374(10) . ?
C421 C422 1.385(9) . ?
C423 C424 1.361(10) . ?
C423 C428 1.399(10) . ?
C424 C425 1.405(11) . ?
C425 C426 1.370(14) . ?
C426 C427 1.345(15) . ?
C427 C428 1.386(11) . ?
B10 F13 1.365(10) . ?
B10 F14 1.376(11) . ?
B10 F12 1.380(10) . ?
B10 F11 1.395(10) . ?
B20 F24 1.368(10) . ?
B20 F22 1.370(9) . ?
B20 F23 1.379(10) . ?
B20 F21 1.400(11) . ?
B30 F34 1.290(13) . ?
B30 F33 1.341(13) . ?
B30 F32 1.367(11) . ?
B30 F31 1.391(10) . ?
B40A F44A 1.20(3) . ?
B40A F43A 1.20(3) . ?
B40A F42A 1.22(3) . ?
B40A F41A 1.24(3) . ?
B40B F42B 1.296(16) . ?
B40B F44B 1.318(17) . ?
B40B F41B 1.325(18) . ?
B40B F43B 1.338(15) . ?
O11 C11 1.402(10) . ?
O22 C22 1.346(12) . ?
O33A C33A 1.43(3) . ?
O33B C33B 1.80(5) . ?
O44A C44A 1.38(4) . ?
O44B C44B 1.28(2) . ?
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
O11 H11 F43A 0.84 1.67 2.47(3) 159.3 .
O11 H11 F42B 0.84 2.25 2.860(14) 129.2 .
O11 H11 F44A 0.84 2.71 3.48(2) 153.4 .
O11 H11 F41B 0.84 2.68 3.52(3) 176.6 .
O22 H22 F21 0.84 1.87 2.683(11) 161.6 .
