#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:38:55 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266034 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707307.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_7707307
loop_
_publ_author_name
'Tao, Yanhui'
'Wang, Yuwei'
'Hu, Shengnan'
'Young, David James'
'Lu, Chengrong'
'Li, Hong-Xi'
'Ren, Zhi-Gang'
_publ_section_title
;
 A photoluminescent Au(I)/Ag(I)/PNN coordination complex for relatively
 rapid and reversible alcohol sensing.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6773
_journal_page_last               6777
_journal_paper_doi               10.1039/d1dt00931a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C52 H40 Ag Au2 N8 P2, F6 P, 2(C2 H6 O)'
_chemical_formula_sum            'C56 H52 Ag Au2 F6 N8 O2 P3'
_chemical_formula_weight         1577.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-17 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.0308(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4700(7)
_cell_length_b                   11.4324(6)
_cell_length_c                   19.0084(11)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5164
_cell_measurement_theta_min      3.5643
_cell_volume                     2767.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0500
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40293
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         3.512
_exptl_absorpt_coefficient_mu    5.796
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.054
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6241
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0242P)²+4.8996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6046
_reflns_number_total             6241
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00931a3.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7707306--7707307.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7707307
_shelx_shelxl_version_number     2016/6
_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   0.390
_shelx_estimated_absorpt_t_max   0.595
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -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
Au1 Au 0.500000 0.16902(2) 0.750000 0.01839(5) Uani 1 2 d S T P . .
Au2 Au 0.500000 -0.10544(2) 0.750000 0.03594(6) Uani 1 2 d S T P . .
Ag1 Ag 0.500000 0.41934(3) 0.750000 0.02199(7) Uani 1 2 d S T P . .
P1 P 0.67865(5) 0.18412(6) 0.77085(4) 0.01693(13) Uani 1 1 d . . . . .
P2 P 1.000000 0.52682(9) 0.750000 0.0239(2) Uani 1 2 d S T P . .
F1 F 1.12466(15) 0.5274(2) 0.76784(12) 0.0440(5) Uani 1 1 d . . . . .
F2 F 0.9899(3) 0.6403(4) 0.6947(2) 0.0326(8) Uiso 0.5 1 d . . P A 1
F3 F 0.9915(4) 0.4485(5) 0.6783(3) 0.0442(10) Uiso 0.5 1 d . . P B 1
F2A F 0.9946(9) 0.5115(12) 0.6636(7) 0.047(3) Uiso 0.2 1 d . . P B 2
F3A F 1.000000 0.381(2) 0.750000 0.072(6) Uiso 0.2 2 d S . P C 2
F3B F 1.000000 0.656(2) 0.750000 0.075(6) Uiso 0.2 2 d S . P B 2
F2C F 0.9829(5) 0.5946(7) 0.6772(4) 0.0317(14) Uiso 0.3 1 d . . P B 3
F3C F 0.9807(5) 0.4104(6) 0.7042(4) 0.0314(13) Uiso 0.3 1 d . . P B 3
N1 N 0.36689(18) 0.5139(2) 0.66727(13) 0.0212(4) Uani 1 1 d . . . . .
N2 N 0.50053(17) 0.37751(19) 0.61471(12) 0.0178(4) Uani 1 1 d . . . . .
N3 N 0.65035(19) 0.2619(2) 0.63089(12) 0.0236(5) Uani 1 1 d . . . . .
H3 H 0.679184 0.206963 0.611510 0.028 Uiso 1 1 calc R U . . .
N4 N 0.3491(3) -0.1028(4) 0.5857(2) 0.0606(10) Uani 1 1 d . . . . .
C1 C 0.3055(2) 0.5822(3) 0.69156(18) 0.0287(6) Uani 1 1 d . . . . .
H1 H 0.321020 0.590421 0.743772 0.034 Uiso 1 1 calc R U . . .
C2 C 0.2191(3) 0.6427(3) 0.6444(2) 0.0362(7) Uani 1 1 d . . . . .
H2 H 0.176484 0.689921 0.664156 0.043 Uiso 1 1 calc R U . . .
C3 C 0.1976(2) 0.6324(3) 0.56938(19) 0.0340(7) Uani 1 1 d . . . . .
H3A H 0.139998 0.673659 0.536280 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2604(2) 0.5610(3) 0.54093(16) 0.0258(6) Uani 1 1 d . . . . .
C5 C 0.2371(2) 0.5434(3) 0.46289(17) 0.0311(7) Uani 1 1 d . . . . .
H5 H 0.179045 0.582534 0.428677 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2969(2) 0.4716(3) 0.43770(16) 0.0289(6) Uani 1 1 d . . . . .
H6 H 0.279755 0.459542 0.385647 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3854(2) 0.4132(2) 0.48747(15) 0.0233(5) Uani 1 1 d . . . . .
C8 C 0.4484(3) 0.3374(2) 0.46066(15) 0.0268(6) Uani 1 1 d . . . . .
H8 H 0.431272 0.323792 0.408753 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5325(2) 0.2848(2) 0.50898(15) 0.0262(6) Uani 1 1 d . . . . .
H9 H 0.573774 0.231745 0.491728 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5590(2) 0.3097(2) 0.58642(14) 0.0208(5) Uani 1 1 d . . . . .
C11 C 0.4130(2) 0.4285(2) 0.56504(14) 0.0190(5) Uani 1 1 d . . . . .
C12 C 0.3464(2) 0.5021(2) 0.59254(15) 0.0204(5) Uani 1 1 d . . . . .
C13 C 0.7034(2) 0.2939(2) 0.70681(15) 0.0198(5) Uani 1 1 d . . . . .
H13A H 0.678381 0.371496 0.716910 0.024 Uiso 1 1 calc R U . . .
H13B H 0.779808 0.299486 0.715503 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7592(2) 0.2301(2) 0.86271(14) 0.0207(5) Uani 1 1 d . . . . .
C15 C 0.8421(2) 0.3075(3) 0.87220(17) 0.0283(6) Uani 1 1 d . . . . .
H15 H 0.856523 0.337839 0.830011 0.034 Uiso 1 1 calc R U . . .
C16 C 0.9040(3) 0.3406(3) 0.9434(2) 0.0387(8) Uani 1 1 d . . . . .
H16 H 0.960194 0.394122 0.949633 0.046 Uiso 1 1 calc R U . . .
C17 C 0.8843(3) 0.2962(3) 1.00449(19) 0.0423(9) Uani 1 1 d . . . . .
H17 H 0.927420 0.318123 1.053063 0.051 Uiso 1 1 calc R U . . .
C18 C 0.8029(3) 0.2207(4) 0.99547(19) 0.0443(9) Uani 1 1 d . . . . .
H18 H 0.789779 0.190646 1.038197 0.053 Uiso 1 1 calc R U . . .
C19 C 0.7382(3) 0.1864(3) 0.92480(18) 0.0338(7) Uani 1 1 d . . . . .
H19 H 0.681072 0.134406 0.919239 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7354(2) 0.0509(2) 0.74910(16) 0.0219(5) Uani 1 1 d . . . . .
C22 C 0.8292(3) 0.0058(3) 0.7960(2) 0.0336(7) Uani 1 1 d . . . . .
H22 H 0.864865 0.043620 0.841823 0.040 Uiso 1 1 calc R U . . .
C23 C 0.8710(3) -0.0955(3) 0.7756(2) 0.0439(9) Uani 1 1 d . . . . .
H23 H 0.935996 -0.125624 0.807230 0.053 Uiso 1 1 calc R U . . .
C24 C 0.8187(3) -0.1520(3) 0.7100(2) 0.0434(9) Uani 1 1 d . . . . .
H24 H 0.847540 -0.220893 0.696514 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7247(3) -0.1085(3) 0.6640(2) 0.0381(8) Uani 1 1 d . . . . .
H25 H 0.688572 -0.147857 0.618919 0.046 Uiso 1 1 calc R U . . .
C26 C 0.6822(2) -0.0073(3) 0.68312(18) 0.0277(6) Uani 1 1 d . . . . .
H26 H 0.617135 0.022176 0.651273 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4047(3) -0.1059(3) 0.6460(3) 0.0456(9) Uani 1 1 d . . . . .
C28 C 0.8858(6) 0.1101(8) 0.5862(4) 0.048(2) Uiso 0.7 1 d D . P D 1
H28A H 0.879938 0.045352 0.619213 0.057 Uiso 0.7 1 calc R U P D 1
H28B H 0.935799 0.167730 0.617539 0.057 Uiso 0.7 1 calc R U P D 1
C29 C 0.9347(6) 0.0597(7) 0.5284(4) 0.0672(18) Uiso 0.7 1 d D . P D 1
H29A H 1.003057 0.024411 0.554689 0.101 Uiso 0.7 1 calc R U P D 1
H29B H 0.887770 0.000036 0.497907 0.101 Uiso 0.7 1 calc R U P D 1
H29C H 0.943860 0.122916 0.496226 0.101 Uiso 0.7 1 calc R U P D 1
O1 O 0.7896(3) 0.1630(4) 0.5591(2) 0.0438(10) Uiso 0.7 1 d D . P D 1
H1A H 0.740135 0.134391 0.525043 0.053 Uiso 0.7 1 d DR U P D 1
C28A C 0.8702(11) 0.0914(15) 0.5767(8) 0.040(5) Uiso 0.3 1 d D . P E 2
H28C H 0.901260 0.116477 0.538547 0.048 Uiso 0.3 1 calc R U P E 2
H28D H 0.878946 0.005754 0.583672 0.048 Uiso 0.3 1 calc R U P E 2
C29A C 0.9220(6) 0.1572(7) 0.6514(4) 0.0158(15) Uiso 0.3 1 d D . P E 2
H29D H 0.997314 0.139820 0.669928 0.024 Uiso 0.3 1 calc R U P E 2
H29E H 0.911686 0.241634 0.643218 0.024 Uiso 0.3 1 calc R U P E 2
H29F H 0.889525 0.131670 0.688033 0.024 Uiso 0.3 1 calc R U P E 2
O1A O 0.7636(6) 0.1229(7) 0.5559(4) 0.0276(15) Uiso 0.3 1 d D . P E 2
H1B H 0.732581 0.091809 0.515187 0.033 Uiso 0.3 1 d DR U P E 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
P1 Au1 P1 171.45(3) 2_656 . ?
P1 Au1 Ag1 85.725(17) 2_656 . ?
P1 Au1 Ag1 85.724(17) . . ?
P1 Au1 Au2 94.275(17) 2_656 . ?
P1 Au1 Au2 94.276(17) . . ?
Ag1 Au1 Au2 180.0 . . ?
C27 Au2 C27 179.7(2) 2_656 . ?
C27 Au2 Au1 90.15(11) 2_656 . ?
C27 Au2 Au1 90.15(11) . . ?
N1 Ag1 N1 122.30(12) 2_656 . ?
N1 Ag1 N2 69.91(8) 2_656 2_656 ?
N1 Ag1 N2 121.32(8) . 2_656 ?
N1 Ag1 N2 121.32(8) 2_656 . ?
N1 Ag1 N2 69.91(8) . . ?
N2 Ag1 N2 158.95(9) 2_656 . ?
N1 Ag1 Au1 118.85(6) 2_656 . ?
N1 Ag1 Au1 118.85(6) . . ?
N2 Ag1 Au1 79.47(5) 2_656 . ?
N2 Ag1 Au1 79.47(5) . . ?
C14 P1 C21 107.45(13) . . ?
C14 P1 C13 104.93(13) . . ?
C21 P1 C13 103.86(12) . . ?
C14 P1 Au1 116.76(9) . . ?
C21 P1 Au1 113.03(9) . . ?
C13 P1 Au1 109.74(9) . . ?
F2C P2 F2C 119.4(6) 2_756 . ?
F2C P2 F3C 151.5(4) 2_756 . ?
F2C P2 F3C 88.8(4) . . ?
F3C P2 F3C 63.5(5) 2_756 . ?
F3B P2 F1 89.75(9) . . ?
F2C P2 F1 88.2(3) 2_756 . ?
F2C P2 F1 91.6(3) . . ?
F3C P2 F1 85.1(2) 2_756 . ?
F3C P2 F1 95.4(3) . . ?
F1 P2 F1 179.50(18) 2_756 . ?
F1 P2 F3 92.47(19) 2_756 . ?
F1 P2 F3 87.81(19) . . ?
F1 P2 F3 87.81(19) 2_756 2_756 ?
F1 P2 F3 92.47(19) . 2_756 ?
F3 P2 F3 112.1(4) . 2_756 ?
F3B P2 F2A 96.2(5) . . ?
F1 P2 F2A 95.0(4) 2_756 . ?
F1 P2 F2A 85.0(4) . . ?
F1 P2 F2A 85.0(4) 2_756 2_756 ?
F1 P2 F2A 95.0(4) . 2_756 ?
F3 P2 F2A 139.8(6) . 2_756 ?
F3 P2 F2A 27.8(4) 2_756 2_756 ?
F1 P2 F2 89.68(16) 2_756 2_756 ?
F1 P2 F2 89.93(16) . 2_756 ?
F3 P2 F2 161.9(3) . 2_756 ?
F3 P2 F2 85.9(3) 2_756 2_756 ?
P2 F3C F3C 58.3(3) . 2_756 ?
C1 N1 C12 119.0(2) . . ?
C1 N1 Ag1 119.16(19) . . ?
C12 N1 Ag1 121.83(18) . . ?
C10 N2 C11 117.1(2) . . ?
C10 N2 Ag1 133.79(17) . . ?
C11 N2 Ag1 108.67(16) . . ?
C10 N3 C13 125.2(2) . . ?
N1 C1 C2 123.5(3) . . ?
C3 C2 C1 118.4(3) . . ?
C2 C3 C4 120.2(3) . . ?
C3 C4 C12 117.9(3) . . ?
C3 C4 C5 121.7(3) . . ?
C12 C4 C5 120.3(3) . . ?
C6 C5 C4 120.1(3) . . ?
C5 C6 C7 121.3(3) . . ?
C11 C7 C8 117.8(2) . . ?
C11 C7 C6 121.0(3) . . ?
C8 C7 C6 121.2(3) . . ?
C9 C8 C7 119.8(3) . . ?
C8 C9 C10 119.1(3) . . ?
N2 C10 N3 121.0(2) . . ?
N2 C10 C9 123.4(3) . . ?
N3 C10 C9 115.6(2) . . ?
N2 C11 C7 122.7(2) . . ?
N2 C11 C12 119.5(2) . . ?
C7 C11 C12 117.9(2) . . ?
N1 C12 C4 121.0(3) . . ?
N1 C12 C11 119.8(2) . . ?
C4 C12 C11 119.2(2) . . ?
N3 C13 P1 110.58(18) . . ?
C15 C14 C19 119.7(3) . . ?
C15 C14 P1 121.0(2) . . ?
C19 C14 P1 119.3(2) . . ?
C14 C15 C16 120.1(3) . . ?
C17 C16 C15 120.3(4) . . ?
C18 C17 C16 119.9(3) . . ?
C17 C18 C19 121.5(3) . . ?
C14 C19 C18 118.5(3) . . ?
C22 C21 C26 119.6(3) . . ?
C22 C21 P1 122.0(2) . . ?
C26 C21 P1 118.4(2) . . ?
C21 C22 C23 119.7(3) . . ?
C24 C23 C22 120.4(3) . . ?
C25 C24 C23 120.0(3) . . ?
C24 C25 C26 120.4(3) . . ?
C25 C26 C21 119.8(3) . . ?
N4 C27 Au2 178.1(4) . . ?
O1 C28 C29 117.5(6) . . ?
O1A C28A C29A 104.2(10) . . ?
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
Au1 P1 2.3143(7) 2_656 ?
Au1 P1 2.3143(7) . ?
Au1 Ag1 2.8617(3) . ?
Au1 Au2 3.1377(3) . ?
Au2 C27 1.975(5) 2_656 ?
Au2 C27 1.975(5) . ?
Ag1 N1 2.240(2) 2_656 ?
Ag1 N1 2.240(2) . ?
Ag1 N2 2.618(2) 2_656 ?
Ag1 N2 2.618(2) . ?
P1 C14 1.808(3) . ?
P1 C21 1.811(3) . ?
P1 C13 1.852(3) . ?
P2 F3B 1.48(2) . ?
P2 F2C 1.536(6) 2_756 ?
P2 F2C 1.536(6) . ?
P2 F3C 1.565(6) 2_756 ?
P2 F3C 1.565(6) . ?
P2 F1 1.601(2) 2_756 ?
P2 F1 1.601(2) . ?
P2 F3 1.602(5) . ?
P2 F3 1.602(5) 2_756 ?
P2 F2A 1.629(12) . ?
P2 F2A 1.629(12) 2_756 ?
P2 F2 1.647(4) 2_756 ?
F3C F3C 1.647(14) 2_756 ?
N1 C1 1.324(4) . ?
N1 C12 1.363(3) . ?
N2 C10 1.336(3) . ?
N2 C11 1.377(3) . ?
N3 C10 1.360(3) . ?
N3 C13 1.433(3) . ?
N4 C27 1.147(6) . ?
C1 C2 1.399(4) . ?
C2 C3 1.365(5) . ?
C3 C4 1.405(5) . ?
C4 C12 1.420(4) . ?
C4 C5 1.427(4) . ?
C5 C6 1.343(5) . ?
C6 C7 1.424(4) . ?
C7 C11 1.409(4) . ?
C7 C8 1.419(4) . ?
C8 C9 1.345(4) . ?
C9 C10 1.426(4) . ?
C11 C12 1.445(4) . ?
C14 C15 1.390(4) . ?
C14 C19 1.394(4) . ?
C15 C16 1.390(4) . ?
C16 C17 1.371(6) . ?
C17 C18 1.362(6) . ?
C18 C19 1.398(5) . ?
C21 C22 1.387(4) . ?
C21 C26 1.394(4) . ?
C22 C23 1.397(5) . ?
C23 C24 1.377(6) . ?
C24 C25 1.376(6) . ?
C25 C26 1.390(4) . ?
C28 O1 1.368(8) . ?
C28 C29 1.565(10) . ?
C28A O1A 1.406(14) . ?
C28A C29A 1.557(14) . ?
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
N3 H3 O1 0.88 2.10 2.886(5) 147.7 .
N3 H3 O1A 0.88 2.03 2.882(8) 162.7 .
O1 H1A N4 0.83 2.09 2.861(6) 155.1 3_656
