#------------------------------------------------------------------------------
#$Date: 2022-01-03 22:13:59 +0200 (Mon, 03 Jan 2022) $
#$Revision: 271701 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/92/4519205.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_4519205
loop_
_publ_author_name
'Huang, Huilin'
'Jing, Xu'
'Zhong, Bingwen'
'Meng, Changgong'
'Duan, Chunying'
_publ_section_title
;
 Cuprous Cluster-Based Coordination Sheets as Photocatalytic Regulators to
 Activate Oxygen, Benzoquinone, and Thianthrenium Salts.
;
_journal_issue                   49
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              58498
_journal_page_last               58507
_journal_paper_doi               10.1021/acsami.1c16280
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C57 H56 Cu4 I4 N22 O2 S6'
_chemical_formula_weight         2035.35
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   20.7951(6)
_cell_length_b                   20.7951(6)
_cell_length_c                   93.704(6)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.35
_cell_volume                     35092(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       111
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            60803
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.303
_exptl_absorpt_coefficient_mu    1.916
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       block
_exptl_crystal_F_000             11904
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.192
_refine_diff_density_min         -2.764
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6876
_refine_ls_number_restraints     397
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0713
_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)+(0.1401P)²+264.5627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5487
_reflns_number_total             6876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c16280_si_004.cif
_cod_data_source_block           1_a
_cod_database_code               4519205
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
N1 N 0.4293(3) 0.2687(4) 0.47705(7) 0.0537(16) Uani 1 1 d . U . . .
H1 H 0.434969 0.301717 0.470563 0.064 Uiso 1 1 calc R U . . .
I1 I 0.666667 0.333333 0.51634(2) 0.1481(8) Uani 1 3 d S T P . .
Cu02 Cu 0.57489(4) 0.36428(4) 0.45541(2) 0.0456(3) Uani 1 1 d . . . . .
I2 I 0.47168(19) 0.3950(2) 0.44679(4) 0.0476(10) Uani 0.76(4) 1 d . U P A 1
I3 I 0.4762(9) 0.4050(14) 0.4492(4) 0.086(4) Uani 0.24(4) 1 d . U P A 2
N2 N 0.4810(4) 0.2286(4) 0.49357(9) 0.077(2) Uani 1 1 d . U . . .
H2A H 0.436795 0.191295 0.495731 0.093 Uiso 1 1 calc R U . . .
H2B H 0.520570 0.233874 0.498039 0.093 Uiso 1 1 calc R U . . .
Cu03 Cu 0.666667 0.333333 0.48747(2) 0.0526(5) Uani 1 3 d S T P . .
N3 N 0.6677(4) 0.5531(4) 0.44816(11) 0.088(3) Uani 1 1 d . U . . .
H3A H 0.682543 0.600734 0.447433 0.105 Uiso 1 1 calc R U . . .
H3B H 0.621479 0.521419 0.450539 0.105 Uiso 1 1 calc R U . . .
S005 S 0.69054(9) 0.43870(9) 0.44664(2) 0.0452(5) Uani 1 1 d . . . . .
S006 S 0.57283(9) 0.35341(10) 0.48038(2) 0.0476(5) Uani 1 1 d . . . . .
N007 N 1.000000 1.000000 0.42566(10) 0.0273(18) Uani 1 3 d S TU P . .
N008 N 0.8062(3) 0.6521(3) 0.44018(7) 0.0406(13) Uani 1 1 d . U . . .
N009 N 0.000000 0.000000 0.47883(11) 0.040(2) Uani 1 3 d S TU P . .
N00A N 0.7838(3) 0.5781(3) 0.44213(7) 0.0452(14) Uani 1 1 d . U . . .
H00A H 0.815935 0.562715 0.440997 0.054 Uiso 1 1 calc R U . . .
N00B N 0.3585(3) 0.2095(3) 0.48006(7) 0.0449(14) Uani 1 1 d . U . . .
C00C C 0.9946(3) 0.8824(3) 0.42084(7) 0.0332(14) Uani 1 1 d . U . . .
H00C H 1.036234 0.906972 0.414666 0.040 Uiso 1 1 calc R U . . .
C00E C 0.2041(4) 0.0948(4) 0.48393(7) 0.0404(15) Uani 1 1 d . U . . .
H00E H 0.239302 0.087245 0.488990 0.048 Uiso 1 1 calc R U . . .
C00F C 0.9646(3) 0.9221(3) 0.42726(6) 0.0291(13) Uani 1 1 d . U . . .
C00G C 0.1295(4) 0.0441(4) 0.48512(7) 0.0405(15) Uani 1 1 d . U . . .
H00G H 0.113720 0.001628 0.491018 0.049 Uiso 1 1 calc R U . . .
C00H C 0.9641(4) 0.8080(3) 0.42346(8) 0.0389(15) Uani 1 1 d . U . . .
H00H H 0.985939 0.781805 0.419266 0.047 Uiso 1 1 calc R U . . .
C00I C 0.8708(4) 0.8092(3) 0.43817(7) 0.0370(14) Uani 1 1 d . U . . .
H00I H 0.827326 0.784065 0.443865 0.044 Uiso 1 1 calc R U . . .
C00J C 0.9027(3) 0.8844(3) 0.43594(7) 0.0352(14) Uani 1 1 d . U . . .
H00J H 0.882099 0.910971 0.440413 0.042 Uiso 1 1 calc R U . . .
C00K C 0.0770(3) 0.0540(3) 0.47784(7) 0.0332(14) Uani 1 1 d . U . . .
C00L C 0.7140(4) 0.5297(3) 0.44572(8) 0.0417(16) Uani 1 1 d . U . . .
C00M C 0.9019(3) 0.7698(3) 0.43212(7) 0.0329(13) Uani 1 1 d . U . . .
C00N C 0.4877(4) 0.2752(4) 0.48393(8) 0.0442(16) Uani 1 1 d . U . . .
C00O C 0.1001(4) 0.1174(4) 0.46961(7) 0.0403(15) Uani 1 1 d . U . . .
H00O H 0.064528 0.125720 0.464870 0.048 Uiso 1 1 calc R U . . .
C00P C 0.8702(4) 0.6905(3) 0.43470(8) 0.0414(16) Uani 1 1 d . U . . .
H00P H 0.897883 0.667092 0.432220 0.050 Uiso 1 1 calc R U . . .
C00Q C 0.2282(4) 0.1579(4) 0.47524(8) 0.0415(15) Uani 1 1 d . U . . .
C00R C 0.3071(4) 0.2130(4) 0.47344(8) 0.0507(18) Uani 1 1 d . U . . .
H00R H 0.320324 0.253124 0.467035 0.061 Uiso 1 1 calc R U . . .
C00S C 0.1746(4) 0.1680(4) 0.46836(8) 0.0475(17) Uani 1 1 d . U . . .
H00S H 0.189844 0.210957 0.462644 0.057 Uiso 1 1 calc R U . . .
C1_1 C 0.5016(13) 0.0433(10) 0.5019(4) 0.229(13) Uani 0.3333 1 d D U P B -1
C2_1 C 0.5209(17) 0.0263(14) 0.4894(4) 0.228(12) Uani 0.3333 1 d D U P B -1
C3_1 C 0.579(2) 0.0124(17) 0.4880(5) 0.217(14) Uani 0.3333 1 d D U P B -1
H3_1 H 0.589037 -0.002261 0.479065 0.260 Uiso 0.3333 1 calc R U P B -1
C4_1 C 0.6218(19) 0.020(2) 0.4998(6) 0.197(14) Uani 0.3333 1 d D U P B -1
H4_1 H 0.664917 0.015629 0.498980 0.237 Uiso 0.3333 1 calc R U P B -1
C5_1 C 0.601(2) 0.034(2) 0.5129(5) 0.212(15) Uani 0.3333 1 d D U P B -1
H5_1 H 0.627396 0.035130 0.521213 0.254 Uiso 0.3333 1 calc R U P B -1
C6_1 C 0.543(2) 0.047(2) 0.5143(4) 0.205(14) Uani 0.3333 1 d D U P B -1
H6_1 H 0.530585 0.059041 0.523335 0.246 Uiso 0.3333 1 calc R U P B -1
N2_1 N 0.429(2) 0.045(2) 0.4843(3) 0.227(13) Uani 0.3333 1 d D U P B -1
C11_1 C 0.4391(16) 0.0489(18) 0.4988(3) 0.225(11) Uani 0.3333 1 d D U P B -1
N1_1 N 0.476(2) 0.025(2) 0.4788(4) 0.232(13) Uani 0.3333 1 d D U P B -1
H1_1 H 0.477981 0.013503 0.469868 0.279 Uiso 0.3333 1 calc R U P B -1
C12_1 C 0.4000(16) 0.0669(18) 0.5087(4) 0.222(13) Uani 0.3333 1 d D U P B -1
O2_1 O 0.4297(19) 0.0778(19) 0.5203(4) 0.243(12) Uani 0.3333 1 d D U P B -1
O1_1 O 0.3583(9) 0.0833(10) 0.5040(2) 0.095(7) Uani 0.3333 1 d D U P B -1
C13_1 C 0.403(3) 0.097(3) 0.5332(4) 0.28(3) Uani 0.3333 1 d D U P B -1
H13A_1 H 0.435190 0.103319 0.541219 0.416 Uiso 0.3333 1 calc R U P B -1
H13B_1 H 0.402571 0.143731 0.531527 0.416 Uiso 0.3333 1 calc R U P B -1
H13C_1 H 0.352005 0.057474 0.535287 0.416 Uiso 0.3333 1 calc R U P B -1
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
S S 0.1246 0.1234 '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
C00N N1 N00B 120.1(6) . . ?
C00N N1 H1 119.9 . . ?
N00B N1 H1 119.9 . . ?
S005 Cu02 S006 112.90(8) . . ?
S005 Cu02 S005 96.37(9) . 2_655 ?
S006 Cu02 S005 105.32(7) . 2_655 ?
S005 Cu02 I3 115.5(3) . . ?
S006 Cu02 I3 105.6(7) . . ?
S005 Cu02 I3 120.9(8) 2_655 . ?
S005 Cu02 I2 115.81(9) . . ?
S006 Cu02 I2 110.40(9) . . ?
S005 Cu02 I2 114.97(12) 2_655 . ?
C00N N2 H2A 120.0 . . ?
C00N N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
S006 Cu03 S006 111.95(6) . 2_655 ?
S006 Cu03 S006 111.95(6) . 3_665 ?
S006 Cu03 S006 111.95(6) 2_655 3_665 ?
S006 Cu03 I1 106.86(7) . . ?
S006 Cu03 I1 106.86(7) 2_655 . ?
S006 Cu03 I1 106.86(7) 3_665 . ?
C00L N3 H3A 120.0 . . ?
C00L N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C00L S005 Cu02 113.2(2) . . ?
C00L S005 Cu02 111.6(2) . 3_665 ?
Cu02 S005 Cu02 118.88(9) . 3_665 ?
C00N S006 Cu03 109.7(2) . . ?
C00N S006 Cu02 104.0(3) . . ?
Cu03 S006 Cu02 109.29(9) . . ?
C00F N007 C00F 118.90(17) 2_765 3_675 ?
C00F N007 C00F 118.90(17) 2_765 . ?
C00F N007 C00F 118.90(17) 3_675 . ?
C00P N008 N00A 114.8(6) . . ?
C00K N009 C00K 119.58(13) 2 . ?
C00K N009 C00K 119.58(12) 2 3 ?
C00K N009 C00K 119.58(12) . 3 ?
C00L N00A N008 120.7(5) . . ?
C00L N00A H00A 119.6 . . ?
N008 N00A H00A 119.6 . . ?
C00R N00B N1 113.4(6) . . ?
C00H C00C C00F 120.0(6) . . ?
C00H C00C H00C 120.0 . . ?
C00F C00C H00C 120.0 . . ?
C00G C00E C00Q 120.2(6) . . ?
C00G C00E H00E 119.9 . . ?
C00Q C00E H00E 119.9 . . ?
C00J C00F C00C 118.8(5) . . ?
C00J C00F N007 120.9(5) . . ?
C00C C00F N007 120.2(5) . . ?
C00E C00G C00K 121.0(6) . . ?
C00E C00G H00G 119.5 . . ?
C00K C00G H00G 119.5 . . ?
C00C C00H C00M 121.5(6) . . ?
C00C C00H H00H 119.3 . . ?
C00M C00H H00H 119.3 . . ?
C00J C00I C00M 120.3(6) . . ?
C00J C00I H00I 119.9 . . ?
C00M C00I H00I 119.9 . . ?
C00I C00J C00F 121.1(6) . . ?
C00I C00J H00J 119.5 . . ?
C00F C00J H00J 119.5 . . ?
C00G C00K C00O 119.3(6) . . ?
C00G C00K N009 120.5(6) . . ?
C00O C00K N009 120.1(6) . . ?
N3 C00L N00A 119.5(6) . . ?
N3 C00L S005 123.6(5) . . ?
N00A C00L S005 116.9(5) . . ?
C00H C00M C00I 118.3(6) . . ?
C00H C00M C00P 120.5(6) . . ?
C00I C00M C00P 121.2(6) . . ?
N2 C00N N1 121.3(7) . . ?
N2 C00N S006 121.2(6) . . ?
N1 C00N S006 117.2(6) . . ?
C00S C00O C00K 119.7(6) . . ?
C00S C00O H00O 120.1 . . ?
C00K C00O H00O 120.1 . . ?
N008 C00P C00M 121.2(6) . . ?
N008 C00P H00P 119.4 . . ?
C00M C00P H00P 119.4 . . ?
C00S C00Q C00E 118.0(6) . . ?
C00S C00Q C00R 119.7(7) . . ?
C00E C00Q C00R 122.3(6) . . ?
N00B C00R C00Q 122.9(7) . . ?
N00B C00R H00R 118.5 . . ?
C00Q C00R H00R 118.5 . . ?
C00O C00S C00Q 121.7(7) . . ?
C00O C00S H00S 119.1 . . ?
C00Q C00S H00S 119.1 . . ?
C2_1 C1_1 C11_1 104.6(19) . . ?
C2_1 C1_1 C6_1 118.5(12) . . ?
C11_1 C1_1 C6_1 137(2) . . ?
C1_1 C2_1 N1_1 111(2) . . ?
C1_1 C2_1 C3_1 123.2(12) . . ?
N1_1 C2_1 C3_1 126(2) . . ?
C2_1 C3_1 C4_1 118.7(12) . . ?
C2_1 C3_1 H3_1 120.6 . . ?
C4_1 C3_1 H3_1 120.6 . . ?
C3_1 C4_1 C5_1 118.8(12) . . ?
C3_1 C4_1 H4_1 120.6 . . ?
C5_1 C4_1 H4_1 120.6 . . ?
C6_1 C5_1 C4_1 122.1(12) . . ?
C6_1 C5_1 H5_1 119.0 . . ?
C4_1 C5_1 H5_1 119.0 . . ?
C5_1 C6_1 C1_1 118.5(12) . . ?
C5_1 C6_1 H6_1 120.7 . . ?
C1_1 C6_1 H6_1 120.7 . . ?
N1_1 N2_1 C11_1 106.6(19) . . ?
N2_1 C11_1 C1_1 108.9(19) . . ?
N2_1 C11_1 C12_1 125.5(17) . . ?
C1_1 C11_1 C12_1 125.0(17) . . ?
N2_1 N1_1 C2_1 108(2) . . ?
N2_1 N1_1 H1_1 125.8 . . ?
C2_1 N1_1 H1_1 125.8 . . ?
O1_1 C12_1 O2_1 132(3) . . ?
O1_1 C12_1 C11_1 116(2) . . ?
O2_1 C12_1 C11_1 110(2) . . ?
C12_1 O2_1 C13_1 124(3) . . ?
O2_1 C13_1 H13A_1 109.5 . . ?
O2_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
O2_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
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 C00N 1.321(10) . ?
N1 N00B 1.396(8) . ?
N1 H1 0.8800 . ?
I1 Cu03 2.705(3) . ?
Cu02 S005 2.2655(18) . ?
Cu02 S006 2.349(2) . ?
Cu02 S005 2.358(2) 2_655 ?
Cu02 I3 2.647(13) . ?
Cu02 I2 2.652(3) . ?
N2 C00N 1.280(10) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
Cu03 S006 2.2886(18) . ?
Cu03 S006 2.2887(18) 2_655 ?
Cu03 S006 2.2887(19) 3_665 ?
N3 C00L 1.299(9) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
S005 C00L 1.703(6) . ?
S006 C00N 1.735(7) . ?
N007 C00F 1.413(6) 2_765 ?
N007 C00F 1.413(6) 3_675 ?
N007 C00F 1.413(6) . ?
N008 C00P 1.267(9) . ?
N008 N00A 1.379(7) . ?
N009 C00K 1.427(6) 2 ?
N009 C00K 1.427(6) . ?
N009 C00K 1.427(6) 3 ?
N00A C00L 1.331(8) . ?
N00A H00A 0.8800 . ?
N00B C00R 1.269(10) . ?
C00C C00H 1.370(9) . ?
C00C C00F 1.396(8) . ?
C00C H00C 0.9500 . ?
C00E C00G 1.377(9) . ?
C00E C00Q 1.405(10) . ?
C00E H00E 0.9500 . ?
C00F C00J 1.387(8) . ?
C00G C00K 1.387(9) . ?
C00G H00G 0.9500 . ?
C00H C00M 1.392(9) . ?
C00H H00H 0.9500 . ?
C00I C00J 1.375(9) . ?
C00I C00M 1.394(9) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K C00O 1.389(9) . ?
C00M C00P 1.458(8) . ?
C00O C00S 1.375(10) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q C00S 1.393(10) . ?
C00Q C00R 1.467(10) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C1_1 C2_1 1.343(17) . ?
C1_1 C11_1 1.394(19) . ?
C1_1 C6_1 1.419(17) . ?
C2_1 N1_1 1.350(19) . ?
C2_1 C3_1 1.380(18) . ?
C3_1 C4_1 1.380(18) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.385(18) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.365(18) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
N2_1 N1_1 1.341(19) . ?
N2_1 C11_1 1.370(18) . ?
C11_1 C12_1 1.400(19) . ?
N1_1 H1_1 0.8800 . ?
C12_1 O1_1 1.165(17) . ?
C12_1 O2_1 1.218(18) . ?
O2_1 C13_1 1.47(2) . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
