#------------------------------------------------------------------------------
#$Date: 2020-09-03 04:24:45 +0300 (Thu, 03 Sep 2020) $
#$Revision: 255813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/11/7241169.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_7241169
loop_
_publ_author_name
'Islam, Sakhiul'
'Pal, Baishakhi'
'Khan, Samim'
'Maity, Suvendu'
'Naaz, Sanobar'
'Ghosh, Prasanta'
'Ray, Partha Pratim'
'Mir, Mohammad Hedayetullah'
_publ_section_title
;
 Fabrication of Cu(II) based halobenzoate appended ladder polymers with
 efficient charge transport property
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00831A
_journal_year                    2020
_chemical_formula_sum            'C79 H61 Cl6 Cu3 N6 O14'
_chemical_formula_weight         1721.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc24l9ln
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-05-07 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                79.854(4)
_cell_angle_beta                 86.664(4)
_cell_angle_gamma                82.954(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3784(10)
_cell_length_b                   13.4372(10)
_cell_length_c                   22.8411(17)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.94
_cell_volume                     4008.6(5)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13945
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.075
_diffrn_reflns_theta_max         25.075
_diffrn_reflns_theta_min         2.892
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       prism
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.92
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   0.714
_exptl_transmission_factor_min   0.562
_refine_diff_density_max         2.566
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         13945
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0922
_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)+(0.1190P)²+21.8831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9856
_reflns_number_total             13945
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00831a2.cif
_cod_data_source_block           1158Ex_0m_a_tw
_cod_database_code               7241169
_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.
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.03907(6) 0.05724(6) 0.90929(4) 0.0319(2) Uani 1 1 d . . . A 1
Cu3 Cu 0.72673(6) 0.77645(8) 0.76133(5) 0.0399(3) Uani 1 1 d D . . B 1
Cu1 Cu 0.02750(7) 0.46593(7) 0.59324(5) 0.0425(3) Uani 1 1 d . . . C 1
Cl2 Cl -0.60203(19) 0.1965(2) 0.95127(18) 0.0896(10) Uani 1 1 d . . . A 1
Cl4 Cl 0.6121(2) 0.3576(3) 1.08247(14) 0.0867(9) Uani 1 1 d . . . D 1
Cl3 Cl 0.5072(3) 0.4266(3) 0.83073(18) 0.1033(12) Uani 1 1 d . . . E 1
Cl1 Cl 0.4969(3) 0.2120(3) 0.64439(17) 0.1162(14) Uani 1 1 d . . . F 1
Cl5 Cl 0.6012(4) 1.0520(5) 0.40173(18) 0.156(2) Uani 1 1 d . . . G 1
Cl6 Cl -0.6077(3) 0.6495(3) 0.5662(4) 0.186(3) Uani 1 1 d . . . H 1
O2 O -0.1060(4) 0.0873(4) 0.9192(3) 0.0412(13) Uani 1 1 d . . . A 1
O3 O 0.1706(4) 0.0568(4) 0.8643(3) 0.0432(13) Uani 1 1 d . . . A 1
O1 O -0.1287(4) -0.0090(4) 1.0074(2) 0.0428(13) Uani 1 1 d . . . A 1
O7 O -0.1192(4) 0.4923(5) 0.5929(3) 0.0516(15) Uani 1 1 d . . . C 1
O10 O 0.7253(4) 0.6853(4) 0.8391(3) 0.0439(13) Uani 1 1 d . . . B 1
O5 O 0.1585(4) 0.4351(4) 0.6321(3) 0.0518(15) Uani 1 1 d . . . C 1
N4 N 0.0287(4) 0.9093(4) 0.9044(3) 0.0317(13) Uani 1 1 d . . . A 1
N3 N 0.0477(5) 0.2047(4) 0.9160(3) 0.0345(14) Uani 1 1 d . . . A 1
N2 N 0.0196(5) 1.3161(5) 0.5927(3) 0.0443(16) Uani 1 1 d . . . I 1
O9 O 0.7509(6) 0.5425(5) 0.8016(3) 0.0678(19) Uani 1 1 d . . . B 1
O8 O -0.1225(5) 0.5220(6) 0.4950(3) 0.0708(19) Uani 1 1 d . . . C 1
O18 O 0.7118(5) 0.9059(5) 0.8222(3) 0.0676(19) Uani 1 1 d D . . B 1
H18 H 0.719(6) 0.9692(16) 0.8111(18) 0.101 Uiso 1 1 d D U . J 1
N6 N -0.1233(5) 0.7690(6) 0.7557(3) 0.0431(16) Uani 1 1 d . . . K 1
N1 N 0.0351(5) 0.6165(5) 0.5896(3) 0.0414(16) Uani 1 1 d . . . C 1
N5 N 0.5755(4) 0.7812(5) 0.7602(3) 0.0412(16) Uani 1 1 d . . . B 1
O6 O 0.0607(5) 0.4400(6) 0.7128(3) 0.076(2) Uani 1 1 d . . . C 1
C57 C -0.0573(6) 0.8765(5) 0.8952(3) 0.0362(17) Uani 1 1 d . . . A 1
H57 H -0.113672 0.923872 0.887209 0.043 Uiso 1 1 calc R U . A 1
O4 O 0.0664(5) 0.0974(6) 0.7894(3) 0.073(2) Uani 1 1 d . . . A 1
C28 C -0.2701(5) 0.0890(5) 0.9610(3) 0.0314(16) Uani 1 1 d . . . A 1
C60 C -0.0420(6) 0.6818(6) 0.6051(4) 0.0425(19) Uani 1 1 d . . . C 1
H60 H -0.102229 0.656565 0.618913 0.051 Uiso 1 1 calc R U . C 1
C27 C -0.1591(5) 0.0529(5) 0.9637(3) 0.0311(16) Uani 1 1 d . . . A 1
C56 C -0.0671(6) 0.7733(6) 0.8970(3) 0.0382(18) Uani 1 1 d . . . A 1
H56 H -0.128759 0.752928 0.890181 0.046 Uiso 1 1 calc R U . A 1
C49 C 0.1332(6) 0.3315(6) 0.9478(4) 0.044(2) Uani 1 1 d . . . A 1
H49 H 0.186551 0.346489 0.967900 0.052 Uiso 1 1 calc R U . A 1
C50 C 0.0619(6) 0.4094(5) 0.9228(4) 0.0380(18) Uani 1 1 d . . . A 1
C48 C 0.1245(6) 0.2311(6) 0.9428(4) 0.045(2) Uani 1 1 d . . . A 1
H48 H 0.173964 0.180317 0.958682 0.054 Uiso 1 1 calc R U . A 1
C55 C 0.0156(6) 0.7026(5) 0.9090(3) 0.0354(17) Uani 1 1 d . . . A 1
C58 C 0.1092(6) 0.8409(6) 0.9159(4) 0.045(2) Uani 1 1 d . . . A 1
H58 H 0.169806 0.863619 0.922426 0.054 Uiso 1 1 calc R U . A 1
C14 C 0.7030(6) 0.5316(6) 0.9042(4) 0.0408(19) Uani 1 1 d . . . B 1
C20 C -0.1642(6) 0.5196(6) 0.5448(4) 0.043(2) Uani 1 1 d . . . C 1
C33 C -0.3337(6) 0.0683(6) 1.0110(4) 0.0432(19) Uani 1 1 d . . . A 1
H33 H -0.307957 0.030674 1.046183 0.052 Uiso 1 1 calc R U . A 1
C29 C -0.3098(6) 0.1404(6) 0.9080(4) 0.044(2) Uani 1 1 d . . . A 1
H29 H -0.267725 0.152915 0.874347 0.053 Uiso 1 1 calc R U . A 1
C21 C -0.2756(6) 0.5509(6) 0.5507(4) 0.047(2) Uani 1 1 d . . . C 1
C67 C 0.0063(7) 1.1116(6) 0.5938(4) 0.049(2) Uani 1 1 d . . . I 1
C69 C 0.0881(7) 1.2601(7) 0.5648(4) 0.056(2) Uani 1 1 d . . . I 1
H69 H 0.141897 1.290793 0.544803 0.067 Uiso 1 1 calc R U . I 1
C61 C -0.0362(6) 0.7834(6) 0.6015(4) 0.045(2) Uani 1 1 d . . . C 1
H61 H -0.092266 0.824830 0.612770 0.054 Uiso 1 1 calc R U . C 1
C13 C 0.7300(6) 0.5887(7) 0.8436(4) 0.046(2) Uani 1 1 d . . . B 1
C54 C 0.0047(6) 0.5951(6) 0.9103(4) 0.045(2) Uani 1 1 d . . . A 1
H54 H -0.057069 0.580929 0.899181 0.054 Uiso 1 1 calc R U . A 1
C51 C -0.0127(7) 0.3811(6) 0.8930(4) 0.052(2) Uani 1 1 d . . . A 1
H51 H -0.059869 0.430581 0.873568 0.063 Uiso 1 1 calc R U . A 1
C35 C 0.2398(7) 0.1198(6) 0.7690(4) 0.047(2) Uani 1 1 d . . . A 1
C53 C 0.0728(7) 0.5159(6) 0.9254(4) 0.046(2) Uani 1 1 d . . . A 1
H53 H 0.133248 0.528870 0.939081 0.055 Uiso 1 1 calc R U . A 1
C52 C -0.0189(7) 0.2783(6) 0.8916(4) 0.049(2) Uani 1 1 d . . . A 1
H52 H -0.072388 0.261377 0.872517 0.058 Uiso 1 1 calc R U . A 1
C68 C 0.0839(7) 1.1587(7) 0.5638(4) 0.054(2) Uani 1 1 d . . . I 1
H68 H 0.133242 1.122491 0.542948 0.064 Uiso 1 1 calc R U . I 1
C12 C 0.0396(6) 0.6712(9) 0.7540(5) 0.063(3) Uani 1 1 d . . . K 1
H12 H 0.076342 0.607552 0.755045 0.075 Uiso 1 1 calc R U . K 1
C32 C -0.4344(7) 0.1035(7) 1.0084(5) 0.058(2) Uani 1 1 d . . . A 1
H32 H -0.476723 0.093004 1.042140 0.070 Uiso 1 1 calc R U . A 1
C3 C 0.3665(6) 0.7953(7) 0.7525(4) 0.052(2) Uani 1 1 d . . . L 1
C8 C 0.0869(6) 0.7545(9) 0.7506(4) 0.057(3) Uani 1 1 d . . . K 1
C66 C -0.0046(7) 1.0025(6) 0.5966(4) 0.048(2) Uani 1 1 d . . . I 1
H66 H -0.064424 0.979712 0.613382 0.058 Uiso 1 1 calc R U . I 1
C59 C 0.1063(6) 0.7362(6) 0.9184(4) 0.050(2) Uani 1 1 d . . . A 1
H59 H 0.163920 0.690444 0.926292 0.060 Uiso 1 1 calc R U . A 1
C34 C 0.1517(6) 0.0886(6) 0.8097(4) 0.045(2) Uani 1 1 d . . . A 1
C45 C 0.4010(8) 0.4222(7) 0.7901(5) 0.063(3) Uani 1 1 d . . . E 1
C30 C -0.4129(7) 0.1734(7) 0.9048(4) 0.052(2) Uani 1 1 d . . . A 1
H30 H -0.440536 0.207403 0.869274 0.063 Uiso 1 1 calc R U . A 1
C65 C 0.0631(7) 0.9349(6) 0.5773(4) 0.052(2) Uani 1 1 d . . . I 1
H65 H 0.122733 0.957193 0.559747 0.062 Uiso 1 1 calc R U . I 1
C11 C -0.0659(6) 0.6815(8) 0.7561(4) 0.050(2) Uani 1 1 d . . . K 1
H11 H -0.097610 0.623129 0.757924 0.060 Uiso 1 1 calc R U . K 1
C15 C 0.6639(7) 0.5837(7) 0.9497(4) 0.052(2) Uani 1 1 d . . . B 1
H15 H 0.657388 0.654446 0.943102 0.062 Uiso 1 1 calc R U . B 1
C31 C -0.4718(6) 0.1542(7) 0.9555(5) 0.053(2) Uani 1 1 d . . . A 1
C42 C 0.2377(7) 0.4278(6) 0.7230(4) 0.049(2) Uani 1 1 d . . . C 1
C10 C -0.0778(6) 0.8532(8) 0.7513(4) 0.053(2) Uani 1 1 d . . . K 1
H10 H -0.116529 0.915842 0.750149 0.063 Uiso 1 1 calc R U . K 1
C40 C 0.2256(8) 0.1485(8) 0.7084(4) 0.065(3) Uani 1 1 d . . . A 1
H40 H 0.162341 0.148707 0.693546 0.078 Uiso 1 1 calc R U . A 1
C41 C 0.1429(7) 0.4338(7) 0.6874(4) 0.050(2) Uani 1 1 d . . . C 1
C18 C 0.6842(7) 0.3733(7) 0.9698(5) 0.059(2) Uani 1 1 d . . . M 1
H18A H 0.691081 0.302504 0.976954 0.071 Uiso 1 1 calc R U . M 1
O15 O 0.6895(9) 0.0952(9) 0.7604(5) 0.046(3) Uani 0.5 1 d D . P N 2
H15A H 0.688(12) 0.136(12) 0.728(5) 0.069 Uiso 0.5 1 d D U P O 2
H15B H 0.752(3) 0.081(14) 0.767(8) 0.069 Uiso 0.5 1 d D U P P 2
C2 C 0.4258(7) 0.7043(8) 0.7598(5) 0.065(3) Uani 1 1 d . . . . .
H2 H 0.396327 0.644420 0.762250 0.078 Uiso 1 1 calc R U . L 1
C47 C 0.2284(8) 0.4172(10) 0.7842(5) 0.074(3) Uani 1 1 d . . . . .
H47 H 0.165463 0.409909 0.802953 0.088 Uiso 1 1 calc R U . C 1
C62 C 0.0509(6) 0.8262(6) 0.5815(4) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.0303(7) 0.8483(9) 0.7484(4) 0.063(3) Uani 1 1 d . . . . .
H9 H 0.061552 0.907272 0.745156 0.076 Uiso 1 1 calc R U . K 1
C43 C 0.3303(7) 0.4337(8) 0.6959(5) 0.065(3) Uani 1 1 d . . . . .
H43 H 0.337531 0.439027 0.654774 0.078 Uiso 1 1 calc R U . C 1
C17 C 0.6463(7) 0.4255(7) 1.0133(4) 0.051(2) Uani 1 1 d . . . . .
C16 C 0.6347(8) 0.5316(7) 1.0045(4) 0.060(2) Uani 1 1 d . . . . .
H16 H 0.608127 0.566364 1.034666 0.072 Uiso 1 1 calc R U . B 1
C19 C 0.7123(7) 0.4247(7) 0.9155(4) 0.055(2) Uani 1 1 d . . . . .
H19 H 0.737861 0.388542 0.885703 0.066 Uiso 1 1 calc R U . B 1
C64 C 0.1202(7) 0.6555(8) 0.5708(6) 0.077(4) Uani 1 1 d . . . . .
H64 H 0.175257 0.611974 0.560252 0.092 Uiso 1 1 calc R U . C 1
C46 C 0.3082(10) 0.4171(10) 0.8175(5) 0.082(3) Uani 1 1 d . . . . .
H46 H 0.300081 0.413536 0.858456 0.099 Uiso 1 1 calc R U . E 1
O17 O 0.8646(8) 0.3894(9) 0.7498(7) 0.056(3) Uani 0.5 1 d D . P Q 2
H17A H 0.913(9) 0.344(10) 0.759(9) 0.083 Uiso 0.5 1 d D U P R 2
H17B H 0.889(12) 0.439(9) 0.730(9) 0.083 Uiso 0.5 1 d D U P S 2
C02B C 0.6697(8) 0.8614(9) 0.5506(5) 0.072(3) Uani 1 1 d . . . . .
H02D H 0.675207 0.791475 0.563806 0.086 Uiso 1 1 calc R U . . .
C36 C 0.3322(7) 0.1222(7) 0.7912(4) 0.057(2) Uani 1 1 d . . . . .
H36 H 0.341867 0.104651 0.831859 0.069 Uiso 1 1 calc R U . A 1
C4 C 0.4142(6) 0.8796(8) 0.7473(5) 0.067(3) Uani 1 1 d . . . . .
H4 H 0.377255 0.943596 0.741461 0.081 Uiso 1 1 calc R U . L 1
C26 C -0.3233(8) 0.5576(9) 0.6052(6) 0.076(3) Uani 1 1 d . . . . .
H26 H -0.285488 0.542138 0.639184 0.091 Uiso 1 1 calc R U . C 1
C7 C 0.1990(7) 0.7414(9) 0.7505(5) 0.060(3) Uani 1 1 d . . . . .
H7 H 0.230302 0.675704 0.750398 0.072 Uiso 1 1 calc R U . K 1
C38 C 0.3968(9) 0.1775(8) 0.6920(5) 0.067(3) Uani 1 1 d . . . . .
C71 C -0.0558(8) 1.2708(7) 0.6219(5) 0.062(3) Uani 1 1 d . . . . .
H71 H -0.104158 1.308925 0.642188 0.075 Uiso 1 1 calc R U . I 1
C70 C -0.0652(8) 1.1687(7) 0.6232(5) 0.067(3) Uani 1 1 d . . . . .
H70 H -0.119224 1.139317 0.643820 0.081 Uiso 1 1 calc R U . I 1
C37 C 0.4119(8) 0.1512(8) 0.7522(5) 0.064(3) Uani 1 1 d . . . . .
H37 H 0.474980 0.152765 0.766853 0.077 Uiso 1 1 calc R U . . .
C5 C 0.5192(6) 0.8706(7) 0.7508(5) 0.063(3) Uani 1 1 d . . . . .
H5 H 0.550695 0.929625 0.746311 0.075 Uiso 1 1 calc R U . B 1
C02L C 0.6903(7) 0.9223(12) 0.5876(5) 0.074(3) Uani 1 1 d . . . . .
C02M C 0.6493(10) 0.8978(9) 0.8744(6) 0.086(4) Uani 1 1 d D . . . .
H02A H 0.618720 0.835689 0.879569 0.129 Uiso 1 1 calc R U . B 1
H02B H 0.597649 0.954621 0.871049 0.129 Uiso 1 1 calc R U . B 1
H02C H 0.688964 0.897695 0.908124 0.129 Uiso 1 1 calc R U . B 1
C63 C 0.1309(7) 0.7581(7) 0.5660(6) 0.075(4) Uani 1 1 d . . . . .
H63 H 0.192011 0.781536 0.552334 0.090 Uiso 1 1 calc R U . . .
C1 C 0.5303(6) 0.6994(7) 0.7637(4) 0.053(2) Uani 1 1 d . . . . .
H1 H 0.568755 0.636151 0.768802 0.064 Uiso 1 1 calc R U . B 1
C44 C 0.4135(9) 0.4319(9) 0.7287(6) 0.079(3) Uani 1 1 d . . . . .
H44 H 0.476822 0.437180 0.710204 0.095 Uiso 1 1 calc R U . E 1
C02Q C 0.6403(9) 0.8997(9) 0.4931(5) 0.072(3) Uani 1 1 d . . . . .
H02Q H 0.624789 0.856272 0.468322 0.086 Uiso 1 1 calc R U . . .
C39 C 0.3043(9) 0.1765(9) 0.6702(5) 0.076(3) Uani 1 1 d . . . . .
H39 H 0.294441 0.194815 0.629539 0.092 Uiso 1 1 calc R U . A 1
C22 C -0.3310(8) 0.5784(8) 0.4991(6) 0.075(3) Uani 1 1 d . . . . .
H22 H -0.299648 0.576082 0.461856 0.090 Uiso 1 1 calc R U . C 1
C6 C 0.2560(7) 0.8089(11) 0.7507(5) 0.076(3) Uani 1 1 d . . . . .
H6 H 0.224856 0.874984 0.749466 0.091 Uiso 1 1 calc R U . L 1
O16 O 0.8619(9) 0.1855(9) 0.7718(5) 0.049(3) Uani 0.5 1 d D . P T 1
H16A H 0.816(8) 0.149(10) 0.769(9) 0.074 Uiso 0.5 1 d D U P U 1
H16B H 0.914(7) 0.144(9) 0.779(9) 0.074 Uiso 0.5 1 d D U P V 1
C25 C -0.4249(9) 0.5866(10) 0.6108(8) 0.094(4) Uani 1 1 d . . . . .
H25 H -0.456321 0.589345 0.647948 0.113 Uiso 1 1 calc R U . . .
C23 C -0.4345(11) 0.6095(10) 0.5045(8) 0.104(5) Uani 1 1 d . . . . .
H23 H -0.472994 0.628768 0.470905 0.125 Uiso 1 1 calc R U . . .
C02X C 0.6347(10) 1.0007(11) 0.4737(5) 0.080(3) Uani 1 1 d . . . . .
C02Y C 0.6574(10) 1.0641(10) 0.5085(9) 0.098(5) Uani 1 1 d . . . . .
H02Y H 0.656539 1.133241 0.493728 0.118 Uiso 1 1 calc R U . . .
C24 C -0.4782(9) 0.6111(9) 0.5605(10) 0.102(5) Uani 1 1 d . . . . .
C031 C 0.6827(10) 1.0254(16) 0.5674(9) 0.112(6) Uani 1 1 d . . . . .
H031 H 0.694264 1.069372 0.592869 0.134 Uiso 1 1 calc R U . . .
O0AA O 0.7211(7) 0.8146(8) 0.6657(4) 0.105(3) Uani 1 1 d . U . . .
O1AA O 0.7391(12) 0.9793(12) 0.6745(7) 0.076(4) Uani 0.5 1 d . U P B .
C1AA C 0.7196(11) 0.8929(12) 0.6831(7) 0.100(4) Uani 1 1 d . 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'
Cl Cl 0.1484 0.1585 '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'
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'
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
O2 Cu2 O3 155.1(2) . . ?
O2 Cu2 N3 86.8(2) . . ?
O3 Cu2 N3 88.4(2) . . ?
O2 Cu2 N4 92.5(2) . 1_545 ?
O3 Cu2 N4 92.7(2) . 1_545 ?
N3 Cu2 N4 178.7(3) . 1_545 ?
O2 Cu2 O1 117.6(2) . 2_557 ?
O3 Cu2 O1 86.7(2) . 2_557 ?
N3 Cu2 O1 88.8(2) . 2_557 ?
N4 Cu2 O1 90.6(2) 1_545 2_557 ?
O10 Cu3 N6 93.5(2) . 1_655 ?
O10 Cu3 N5 89.5(2) . . ?
N6 Cu3 N5 175.3(3) 1_655 . ?
O10 Cu3 C1AA 171.9(5) . . ?
N6 Cu3 C1AA 89.2(5) 1_655 . ?
N5 Cu3 C1AA 88.3(5) . . ?
O10 Cu3 O0AA 155.4(3) . . ?
N6 Cu3 O0AA 90.3(3) 1_655 . ?
N5 Cu3 O0AA 85.5(3) . . ?
C1AA Cu3 O0AA 31.9(4) . . ?
O10 Cu3 O18 82.8(2) . . ?
N6 Cu3 O18 92.7(3) 1_655 . ?
N5 Cu3 O18 91.3(3) . . ?
C1AA Cu3 O18 89.5(5) . . ?
O0AA Cu3 O18 121.3(3) . . ?
O7 Cu1 O5 153.9(3) . . ?
O7 Cu1 N1 89.5(3) . . ?
O5 Cu1 N1 89.8(3) . . ?
O7 Cu1 N2 90.3(3) . 1_545 ?
O5 Cu1 N2 91.6(3) . 1_545 ?
N1 Cu1 N2 177.3(3) . 1_545 ?
O7 Cu1 O8 120.7(3) . 2_566 ?
O5 Cu1 O8 85.3(3) . 2_566 ?
N1 Cu1 O8 87.5(3) . 2_566 ?
N2 Cu1 O8 90.3(3) 1_545 2_566 ?
C27 O2 Cu2 125.7(5) . . ?
C34 O3 Cu2 106.9(5) . . ?
C27 O1 Cu2 153.2(5) . 2_557 ?
C20 O7 Cu1 120.9(6) . . ?
C13 O10 Cu3 122.1(6) . . ?
C41 O5 Cu1 108.4(6) . . ?
C57 N4 C58 118.3(6) . . ?
C57 N4 Cu2 122.4(5) . 1_565 ?
C58 N4 Cu2 119.1(5) . 1_565 ?
C52 N3 C48 117.5(6) . . ?
C52 N3 Cu2 121.4(5) . . ?
C48 N3 Cu2 121.1(5) . . ?
C69 N2 C71 117.6(8) . . ?
C69 N2 Cu1 122.5(6) . 1_565 ?
C71 N2 Cu1 119.9(6) . 1_565 ?
C20 O8 Cu1 172.7(7) . 2_566 ?
C02M O18 Cu3 120.5(6) . . ?
C02M O18 H18 107(2) . . ?
Cu3 O18 H18 127(2) . . ?
C11 N6 C10 118.0(7) . . ?
C11 N6 Cu3 121.5(6) . 1_455 ?
C10 N6 Cu3 120.5(6) . 1_455 ?
C64 N1 C60 116.5(7) . . ?
C64 N1 Cu1 119.7(6) . . ?
C60 N1 Cu1 123.9(5) . . ?
C1 N5 C5 117.8(7) . . ?
C1 N5 Cu3 122.5(6) . . ?
C5 N5 Cu3 119.5(6) . . ?
N4 C57 C56 122.7(7) . . ?
N4 C57 H57 118.6 . . ?
C56 C57 H57 118.6 . . ?
C29 C28 C33 119.7(7) . . ?
C29 C28 C27 119.8(7) . . ?
C33 C28 C27 120.5(7) . . ?
N1 C60 C61 123.2(7) . . ?
N1 C60 H60 118.4 . . ?
C61 C60 H60 118.4 . . ?
O1 C27 O2 126.0(7) . . ?
O1 C27 C28 118.4(7) . . ?
O2 C27 C28 115.5(6) . . ?
C55 C56 C57 119.1(7) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C50 C49 C48 119.8(7) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C51 C50 C49 116.3(7) . . ?
C51 C50 C53 123.2(7) . . ?
C49 C50 C53 120.3(7) . . ?
N3 C48 C49 122.7(7) . . ?
N3 C48 H48 118.7 . . ?
C49 C48 H48 118.7 . . ?
C56 C55 C59 118.6(7) . . ?
C56 C55 C54 118.7(7) . . ?
C59 C55 C54 122.7(7) . . ?
N4 C58 C59 122.8(7) . . ?
N4 C58 H58 118.6 . . ?
C59 C58 H58 118.6 . . ?
C15 C14 C19 118.3(8) . . ?
C15 C14 C13 120.8(7) . . ?
C19 C14 C13 120.9(8) . . ?
O8 C20 O7 124.1(8) . . ?
O8 C20 C21 120.1(8) . . ?
O7 C20 C21 115.8(8) . . ?
C32 C33 C28 119.9(8) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C28 C29 C30 120.4(8) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C26 C21 C22 119.4(10) . . ?
C26 C21 C20 121.7(9) . . ?
C22 C21 C20 118.8(9) . . ?
C68 C67 C70 118.1(8) . . ?
C68 C67 C66 123.7(8) . . ?
C70 C67 C66 118.2(8) . . ?
N2 C69 C68 123.4(9) . . ?
N2 C69 H69 118.3 . . ?
C68 C69 H69 118.3 . . ?
C60 C61 C62 121.6(7) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 H61 119.2 . . ?
O9 C13 O10 124.1(9) . . ?
O9 C13 C14 120.1(8) . . ?
O10 C13 C14 115.8(8) . . ?
C53 C54 C55 127.5(8) . . ?
C53 C54 H54 116.3 . . ?
C55 C54 H54 116.3 . . ?
C50 C51 C52 120.7(7) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C36 C35 C40 119.8(9) . . ?
C36 C35 C34 121.0(8) . . ?
C40 C35 C34 119.2(9) . . ?
C54 C53 C50 126.2(8) . . ?
C54 C53 H53 116.9 . . ?
C50 C53 H53 116.9 . . ?
N3 C52 C51 122.8(8) . . ?
N3 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C67 C68 C69 119.2(8) . . ?
C67 C68 H68 120.4 . . ?
C69 C68 H68 120.4 . . ?
C8 C12 C11 119.0(10) . . ?
C8 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C31 C32 C33 119.2(9) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C4 C3 C2 116.6(7) . . ?
C4 C3 C6 117.8(9) . . ?
C2 C3 C6 125.6(9) . . ?
C12 C8 C9 119.1(8) . . ?
C12 C8 C7 118.1(9) . . ?
C9 C8 C7 122.8(10) . . ?
C65 C66 C67 125.6(8) . . ?
C65 C66 H66 117.2 . . ?
C67 C66 H66 117.2 . . ?
C55 C59 C58 118.4(7) . . ?
C55 C59 H59 120.8 . . ?
C58 C59 H59 120.8 . . ?
O4 C34 O3 124.0(8) . . ?
O4 C34 C35 119.6(9) . . ?
O3 C34 C35 116.4(8) . . ?
C46 C45 C44 121.1(10) . . ?
C46 C45 Cl3 121.0(9) . . ?
C44 C45 Cl3 117.7(9) . . ?
C31 C30 C29 117.8(8) . . ?
C31 C30 H30 121.1 . . ?
C29 C30 H30 121.1 . . ?
C66 C65 C62 124.4(8) . . ?
C66 C65 H65 117.8 . . ?
C62 C65 H65 117.8 . . ?
N6 C11 C12 124.1(9) . . ?
N6 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
C16 C15 C14 120.9(8) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C30 C31 C32 123.0(8) . . ?
C30 C31 Cl2 117.6(7) . . ?
C32 C31 Cl2 119.4(8) . . ?
C43 C42 C47 119.2(9) . . ?
C43 C42 C41 121.8(9) . . ?
C47 C42 C41 119.0(9) . . ?
N6 C10 C9 120.9(9) . . ?
N6 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C39 C40 C35 120.6(10) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
O6 C41 O5 125.5(9) . . ?
O6 C41 C42 119.4(9) . . ?
O5 C41 C42 115.2(8) . . ?
C17 C18 C19 119.9(9) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
H15A O15 H15B 104(5) . . ?
C3 C2 C1 121.1(8) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C46 C47 C42 121.6(11) . . ?
C46 C47 H47 119.2 . . ?
C42 C47 H47 119.2 . . ?
C61 C62 C63 115.0(8) . . ?
C61 C62 C65 124.6(8) . . ?
C63 C62 C65 120.4(8) . . ?
C8 C9 C10 118.9(9) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C42 C43 C44 120.5(10) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C18 C17 C16 121.9(9) . . ?
C18 C17 Cl4 118.8(7) . . ?
C16 C17 Cl4 119.2(8) . . ?
C15 C16 C17 118.2(9) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C19 C14 120.7(9) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
N1 C64 C63 123.1(8) . . ?
N1 C64 H64 118.4 . . ?
C63 C64 H64 118.4 . . ?
C47 C46 C45 118.9(11) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
H17A O17 H17B 107(5) . . ?
C02L C02B C02Q 121.7(12) . . ?
C02L C02B H02D 119.1 . . ?
C02Q C02B H02D 119.1 . . ?
C35 C36 C37 119.4(9) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C3 C4 C5 120.0(9) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C25 C26 C21 121.9(13) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
C6 C7 C8 127.4(11) . . ?
C6 C7 H7 116.3 . . ?
C8 C7 H7 116.3 . . ?
C39 C38 C37 120.6(9) . . ?
C39 C38 Cl1 120.3(9) . . ?
C37 C38 Cl1 119.1(9) . . ?
N2 C71 C70 122.6(9) . . ?
N2 C71 H71 118.7 . . ?
C70 C71 H71 118.7 . . ?
C67 C70 C71 119.1(9) . . ?
C67 C70 H70 120.4 . . ?
C71 C70 H70 120.4 . . ?
C38 C37 C36 119.9(10) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
N5 C5 C4 122.6(9) . . ?
N5 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C02B C02L C031 118.6(12) . . ?
O18 C02M H02A 109.5 . . ?
O18 C02M H02B 109.5 . . ?
H02A C02M H02B 109.5 . . ?
O18 C02M H02C 109.5 . . ?
H02A C02M H02C 109.5 . . ?
H02B C02M H02C 109.5 . . ?
C64 C63 C62 120.6(9) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
N5 C1 C2 121.9(8) . . ?
N5 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C43 C44 C45 118.6(11) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
C02X C02Q C02B 119.0(11) . . ?
C02X C02Q H02Q 120.5 . . ?
C02B C02Q H02Q 120.5 . . ?
C38 C39 C40 119.7(10) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C21 C22 C23 118.8(13) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C7 C6 C3 127.3(12) . . ?
C7 C6 H6 116.3 . . ?
C3 C6 H6 116.3 . . ?
H16A O16 H16B 104(5) . . ?
C24 C25 C26 118.1(14) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C24 C23 C22 118.8(12) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C02Y C02X C02Q 121.4(12) . . ?
C02Y C02X Cl5 117.8(12) . . ?
C02Q C02X Cl5 120.8(11) . . ?
C02X C02Y C031 119.3(13) . . ?
C02X C02Y H02Y 120.3 . . ?
C031 C02Y H02Y 120.3 . . ?
C25 C24 C23 122.9(11) . . ?
C25 C24 Cl6 119.1(14) . . ?
C23 C24 Cl6 118.0(14) . . ?
C02L C031 C02Y 119.9(13) . . ?
C02L C031 H031 120.1 . . ?
C02Y C031 H031 120.1 . . ?
C1AA O0AA Cu3 73.9(9) . . ?
O0AA C1AA O1AA 148.9(17) . . ?
O0AA C1AA Cu3 74.1(9) . . ?
O1AA C1AA Cu3 132.0(13) . . ?
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
Cu2 O2 1.942(5) . ?
Cu2 O3 1.986(5) . ?
Cu2 N3 2.031(6) . ?
Cu2 N4 2.033(6) 1_545 ?
Cu2 O1 2.262(5) 2_557 ?
Cu3 O10 1.973(6) . ?
Cu3 N6 1.995(6) 1_655 ?
Cu3 N5 2.018(6) . ?
Cu3 C1AA 2.156(15) . ?
Cu3 O0AA 2.158(10) . ?
Cu3 O18 2.394(7) . ?
Cu1 O7 1.951(6) . ?
Cu1 O5 1.977(6) . ?
Cu1 N1 2.025(6) . ?
Cu1 N2 2.031(7) 1_545 ?
Cu1 O8 2.311(7) 2_566 ?
Cl2 C31 1.768(8) . ?
Cl4 C17 1.747(9) . ?
Cl3 C45 1.755(10) . ?
Cl1 C38 1.732(10) . ?
Cl5 C02X 1.729(12) . ?
Cl6 C24 1.751(12) . ?
O2 C27 1.257(9) . ?
O3 C34 1.273(10) . ?
O1 C27 1.235(9) . ?
O7 C20 1.260(10) . ?
O10 C13 1.278(10) . ?
O5 C41 1.265(11) . ?
N4 C57 1.321(9) . ?
N4 C58 1.333(9) . ?
N3 C52 1.316(10) . ?
N3 C48 1.340(10) . ?
N2 C69 1.321(11) . ?
N2 C71 1.327(11) . ?
O9 C13 1.233(10) . ?
O8 C20 1.235(11) . ?
O18 C02M 1.413(12) . ?
O18 H18 0.859(10) . ?
N6 C11 1.321(11) . ?
N6 C10 1.335(11) . ?
N1 C64 1.329(12) . ?
N1 C60 1.343(10) . ?
N5 C1 1.306(11) . ?
N5 C5 1.328(11) . ?
O6 C41 1.213(11) . ?
C57 C56 1.403(10) . ?
C57 H57 0.9300 . ?
O4 C34 1.241(11) . ?
C28 C29 1.384(11) . ?
C28 C33 1.392(11) . ?
C28 C27 1.506(10) . ?
C60 C61 1.364(11) . ?
C60 H60 0.9300 . ?
C56 C55 1.373(11) . ?
C56 H56 0.9300 . ?
C49 C50 1.393(11) . ?
C49 C48 1.394(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.365(11) . ?
C50 C53 1.469(10) . ?
C48 H48 0.9300 . ?
C55 C59 1.387(11) . ?
C55 C54 1.463(10) . ?
C58 C59 1.403(11) . ?
C58 H58 0.9300 . ?
C14 C15 1.396(12) . ?
C14 C19 1.406(12) . ?
C14 C13 1.507(12) . ?
C20 C21 1.503(12) . ?
C33 C32 1.374(12) . ?
C33 H33 0.9300 . ?
C29 C30 1.398(12) . ?
C29 H29 0.9300 . ?
C21 C26 1.377(14) . ?
C21 C22 1.398(14) . ?
C67 C68 1.369(12) . ?
C67 C70 1.371(13) . ?
C67 C66 1.482(11) . ?
C69 C68 1.375(12) . ?
C69 H69 0.9300 . ?
C61 C62 1.380(12) . ?
C61 H61 0.9300 . ?
C54 C53 1.324(11) . ?
C54 H54 0.9300 . ?
C51 C52 1.399(11) . ?
C51 H51 0.9300 . ?
C35 C36 1.370(13) . ?
C35 C40 1.386(13) . ?
C35 C34 1.512(12) . ?
C53 H53 0.9300 . ?
C52 H52 0.9300 . ?
C68 H68 0.9300 . ?
C12 C8 1.340(15) . ?
C12 C11 1.401(12) . ?
C12 H12 0.9300 . ?
C32 C31 1.368(14) . ?
C32 H32 0.9300 . ?
C3 C4 1.351(14) . ?
C3 C2 1.363(13) . ?
C3 C6 1.469(12) . ?
C8 C9 1.384(15) . ?
C8 C7 1.487(12) . ?
C66 C65 1.316(12) . ?
C66 H66 0.9300 . ?
C59 H59 0.9300 . ?
C45 C46 1.361(16) . ?
C45 C44 1.387(16) . ?
C30 C31 1.366(13) . ?
C30 H30 0.9300 . ?
C65 C62 1.476(12) . ?
C65 H65 0.9300 . ?
C11 H11 0.9300 . ?
C15 C16 1.381(13) . ?
C15 H15 0.9300 . ?
C42 C43 1.358(13) . ?
C42 C47 1.380(14) . ?
C42 C41 1.533(12) . ?
C10 C9 1.437(12) . ?
C10 H10 0.9300 . ?
C40 C39 1.373(14) . ?
C40 H40 0.9300 . ?
C18 C17 1.354(13) . ?
C18 C19 1.365(13) . ?
C18 H18A 0.9300 . ?
O15 H15A 0.84(2) . ?
O15 H15B 0.84(2) . ?
C2 C1 1.399(12) . ?
C2 H2 0.9300 . ?
C47 C46 1.345(15) . ?
C47 H47 0.9300 . ?
C62 C63 1.392(12) . ?
C9 H9 0.9300 . ?
C43 C44 1.372(15) . ?
C43 H43 0.9300 . ?
C17 C16 1.395(13) . ?
C16 H16 0.9300 . ?
C19 H19 0.9300 . ?
C64 C63 1.388(13) . ?
C64 H64 0.9300 . ?
C46 H46 0.9300 . ?
O17 H17A 0.84(2) . ?
O17 H17B 0.84(2) . ?
C02B C02L 1.337(17) . ?
C02B C02Q 1.383(15) . ?
C02B H02D 0.9300 . ?
C36 C37 1.395(13) . ?
C36 H36 0.9300 . ?
C4 C5 1.401(12) . ?
C4 H4 0.9300 . ?
C26 C25 1.372(16) . ?
C26 H26 0.9300 . ?
C7 C6 1.256(15) . ?
C7 H7 0.9300 . ?
C38 C39 1.363(16) . ?
C38 C37 1.379(15) . ?
C71 C70 1.388(13) . ?
C71 H71 0.9300 . ?
C70 H70 0.9300 . ?
C37 H37 0.9300 . ?
C5 H5 0.9300 . ?
C02L C031 1.37(2) . ?
C02M H02A 0.9600 . ?
C02M H02B 0.9600 . ?
C02M H02C 0.9600 . ?
C63 H63 0.9300 . ?
C1 H1 0.9300 . ?
C44 H44 0.9300 . ?
C02Q C02X 1.347(16) . ?
C02Q H02Q 0.9300 . ?
C39 H39 0.9300 . ?
C22 C23 1.402(18) . ?
C22 H22 0.9300 . ?
C6 H6 0.9300 . ?
O16 H16A 0.85(2) . ?
O16 H16B 0.84(2) . ?
C25 C24 1.36(2) . ?
C25 H25 0.9300 . ?
C23 C24 1.38(2) . ?
C23 H23 0.9300 . ?
C02X C02Y 1.333(19) . ?
C02Y C031 1.40(2) . ?
C02Y H02Y 0.9300 . ?
C031 H031 0.9300 . ?
O0AA C1AA 1.187(16) . ?
O1AA C1AA 1.201(19) . ?
