#------------------------------------------------------------------------------
#$Date: 2019-12-24 00:58:05 +0200 (Tue, 24 Dec 2019) $
#$Revision: 245523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/72/4517263.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_4517263
loop_
_publ_author_name
'Jana, Srikanta'
'Ray, Apurba'
'Chandra, Angeera'
'El Fallah, M. Salah'
'Das, Sachindranath'
'Sinha, Chittaranjan'
_publ_section_title
;
 Studies on Magnetic and Dielectric Properties of Antiferromagnetically
 Coupled Dinuclear Cu(II) in a One-Dimensional Cu(II) Coordination Polymer
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.9b02650
_journal_year                    2019
_chemical_formula_sum            'C36 H31 Cu2 N10 O13'
_chemical_formula_weight         938.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 101.146(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.485(3)
_cell_length_b                   20.386(4)
_cell_length_c                   12.655(2)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.52
_cell_volume                     3919.5(12)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            75499
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.920
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       Block
_exptl_crystal_F_000             1916.0
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.281
_refine_diff_density_max         0.482
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0451
_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)+(0.0726P)²+6.5490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5934
_reflns_number_total             6895
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao9b02650_si_002.cif
_cod_data_source_block           IPA_SJ_Cu_a
_cod_original_cell_volume        3919.5(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517263
_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+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.50289(3) 0.73547(2) 0.22034(3) 0.03136(14) Uani 1 1 d . .
Cu2 Cu 0.01986(3) 0.41876(3) 0.01952(3) 0.04296(16) Uani 1 1 d . .
O6 O 0.52542(16) 0.31425(11) 0.37444(19) 0.0338(5) Uani 1 1 d . .
O9 O 0.04831(17) 0.44714(13) 0.17217(19) 0.0401(6) Uani 1 1 d . .
O1 O 0.53014(16) 0.66079(11) 0.3201(2) 0.0364(6) Uani 1 1 d . .
O5 O 0.51506(19) 0.35411(13) 0.2100(2) 0.0442(6) Uani 1 1 d . .
O2 O 0.49594(19) 0.60011(14) 0.1721(2) 0.0463(7) Uani 1 1 d . .
N1 N 0.3764(2) 0.72836(14) 0.2265(2) 0.0342(6) Uani 1 1 d . .
N2 N 0.6304(2) 0.74287(14) 0.2133(2) 0.0361(7) Uani 1 1 d . .
O12 O 0.0189(2) 0.66798(14) 0.5946(2) 0.0554(8) Uani 1 1 d . .
O11 O 0.0229(2) 0.71126(15) 0.4335(2) 0.0615(9) Uani 1 1 d . .
N3 N 0.1483(2) 0.41920(17) 0.0132(2) 0.0402(7) Uani 1 1 d . .
O3 O 0.6856(3) 0.55777(16) 0.6477(2) 0.0709(10) Uani 1 1 d . .
N4 N -0.1080(2) 0.41047(16) 0.0281(2) 0.0418(7) Uani 1 1 d . .
N10 N 0.6677(2) 0.50322(16) 0.6142(2) 0.0440(8) Uani 1 1 d . .
O8 O 0.1933(3) 0.39503(18) 0.5410(3) 0.0813(12) Uani 1 1 d . .
N12 N 0.1731(3) 0.44682(19) 0.5734(3) 0.0525(9) Uani 1 1 d . .
O4 O 0.6882(3) 0.45404(17) 0.6659(3) 0.0860(14) Uani 1 1 d . .
C3 C 0.0382(2) 0.58282(17) 0.3524(3) 0.0330(7) Uani 1 1 d . .
H3 H 0.010588 0.613501 0.302793 0.040 Uiso 1 1 calc R U
N7 N 0.1124(2) 0.7321(2) 0.2488(3) 0.0602(11) Uani 1 1 d . .
H7A H 0.096579 0.722450 0.308397 0.072 Uiso 1 1 calc R U
H7B H 0.073559 0.743326 0.193592 0.072 Uiso 1 1 calc R U
C2 C 0.0599(2) 0.52160(17) 0.3169(2) 0.0294(7) Uani 1 1 d . .
C15 C 0.5527(2) 0.42773(16) 0.3564(3) 0.0292(7) Uani 1 1 d . .
C11 C 0.5944(2) 0.55283(16) 0.4438(3) 0.0318(7) Uani 1 1 d . .
H11A H 0.607805 0.593995 0.474222 0.038 Uiso 1 1 calc R U
C1 C 0.0366(2) 0.50545(17) 0.1985(2) 0.0311(7) Uani 1 1 d . .
O13 O 0.0240(3) 0.31756(16) -0.0257(4) 0.0862(13) Uani 1 1 d . .
H13 H 0.024175 0.294327 0.027288 0.129 Uiso 1 1 calc R U
C10 C 0.5495(2) 0.54623(15) 0.3379(3) 0.0289(7) Uani 1 1 d . .
C14 C 0.5974(2) 0.43406(16) 0.4627(3) 0.0313(7) Uani 1 1 d . .
H14 H 0.612555 0.397295 0.505794 0.038 Uiso 1 1 calc R U
C17 C 0.5305(2) 0.48412(16) 0.2941(3) 0.0312(7) Uani 1 1 d . .
H17 H 0.502752 0.480014 0.222358 0.037 Uiso 1 1 calc R U
C7 C 0.1034(2) 0.47599(17) 0.3890(3) 0.0329(7) Uani 1 1 d . .
H7 H 0.118282 0.434840 0.366331 0.040 Uiso 1 1 calc R U
O7 O 0.1911(4) 0.4622(2) 0.6672(3) 0.1074(18) Uani 1 1 d . .
C16 C 0.5288(2) 0.36120(16) 0.3096(3) 0.0313(7) Uani 1 1 d . .
C4 C 0.0574(2) 0.59875(17) 0.4613(3) 0.0348(7) Uani 1 1 d . .
C9 C 0.5217(2) 0.60624(16) 0.2692(3) 0.0315(7) Uani 1 1 d . .
C6 C 0.1241(2) 0.49422(18) 0.4970(3) 0.0350(8) Uani 1 1 d . .
C5 C 0.1005(2) 0.55377(19) 0.5343(3) 0.0374(8) Uani 1 1 d . .
H5 H 0.113384 0.563484 0.607507 0.045 Uiso 1 1 calc R U
C19 C 0.0301(3) 0.66474(19) 0.4998(3) 0.0413(9) Uani 1 1 d . .
C12 C 0.6186(2) 0.49627(16) 0.5022(3) 0.0318(7) Uani 1 1 d . .
C013 C 0.3490(3) 0.7121(2) 0.3177(3) 0.0445(9) Uani 1 1 d . .
H013 H 0.391481 0.700305 0.377171 0.053 Uiso 1 1 calc R U
C014 C 0.2083(3) 0.4047(2) 0.1020(3) 0.0460(9) Uani 1 1 d . .
H014 H 0.189021 0.400825 0.166841 0.055 Uiso 1 1 calc R U
C015 C 0.3125(3) 0.7438(2) 0.1420(3) 0.0444(9) Uani 1 1 d . .
H015 H 0.329071 0.753968 0.077097 0.053 Uiso 1 1 calc R U
C016 C 0.1973(3) 0.7296(2) 0.2419(3) 0.0434(9) Uani 1 1 d . .
N8 N 0.8970(3) 0.7674(2) 0.2158(4) 0.0773(14) Uani 1 1 d . .
H8A H 0.914658 0.784816 0.161847 0.093 Uiso 1 1 calc R U
H8B H 0.934676 0.754526 0.270966 0.093 Uiso 1 1 calc R U
C018 C -0.1337(3) 0.3941(2) 0.1207(3) 0.0490(10) Uani 1 1 d . .
H018 H -0.090416 0.387435 0.181748 0.059 Uiso 1 1 calc R U
C019 C 0.6930(3) 0.7243(2) 0.2961(3) 0.0485(10) Uani 1 1 d . .
H019 H 0.675291 0.705482 0.355399 0.058 Uiso 1 1 calc R U
C01A C 0.2944(3) 0.3954(3) 0.1029(3) 0.0528(11) Uani 1 1 d . .
H01A H 0.332458 0.385046 0.167005 0.063 Uiso 1 1 calc R U
C01B C 0.2638(3) 0.7117(2) 0.3286(3) 0.0466(9) Uani 1 1 d . .
H01B H 0.249391 0.699542 0.393897 0.056 Uiso 1 1 calc R U
C01C C 0.6593(3) 0.7709(2) 0.1303(3) 0.0499(10) Uani 1 1 d . .
H01C H 0.617821 0.784744 0.071295 0.060 Uiso 1 1 calc R U
C01D C -0.2187(3) 0.3868(2) 0.1297(3) 0.0557(11) Uani 1 1 d . .
H01D H -0.232275 0.374812 0.195512 0.067 Uiso 1 1 calc R U
C01E C 0.2259(3) 0.7454(2) 0.1456(3) 0.0505(10) Uani 1 1 d . .
H01E H 0.185066 0.757007 0.084475 0.061 Uiso 1 1 calc R U
C01F C 0.8107(3) 0.7604(2) 0.2140(4) 0.0509(10) Uani 1 1 d . .
N5 N -0.3708(3) 0.3898(3) 0.0449(4) 0.0942(18) Uani 1 1 d . .
H5A H -0.410292 0.395126 -0.012390 0.113 Uiso 1 1 calc R U
H5B H -0.386039 0.379635 0.104630 0.113 Uiso 1 1 calc R U
C01H C -0.2599(3) 0.4137(2) -0.0548(3) 0.0525(11) Uani 1 1 d . .
H01H H -0.301867 0.420848 -0.116953 0.063 Uiso 1 1 calc R U
C01I C -0.1735(3) 0.4192(2) -0.0576(3) 0.0526(11) Uani 1 1 d . .
H01I H -0.158237 0.429687 -0.123092 0.063 Uiso 1 1 calc R U
C01J C 0.1799(3) 0.4251(3) -0.0782(3) 0.0564(12) Uani 1 1 d . .
H01J H 0.140541 0.435691 -0.141092 0.068 Uiso 1 1 calc R U
N6 N 0.4110(3) 0.3923(4) 0.0069(3) 0.114(2) Uani 1 1 d . .
H6A H 0.447152 0.382708 0.065463 0.137 Uiso 1 1 calc R U
H6B H 0.429806 0.396043 -0.052479 0.137 Uiso 1 1 calc R U
C01L C -0.2861(3) 0.3972(2) 0.0410(3) 0.0535(11) Uani 1 1 d . .
C01M C 0.3264(3) 0.4012(3) 0.0082(3) 0.0594(13) Uani 1 1 d . .
C01N C 0.7459(3) 0.7800(2) 0.1279(4) 0.0569(11) Uani 1 1 d . .
H01N H 0.761941 0.799562 0.068096 0.068 Uiso 1 1 calc R U
C01O C 0.7806(3) 0.7311(2) 0.2994(4) 0.0555(11) Uani 1 1 d . .
H01O H 0.820729 0.716056 0.358888 0.067 Uiso 1 1 calc R U
C01P C 0.2648(3) 0.4165(3) -0.0841(3) 0.0689(16) Uani 1 1 d . .
H01P H 0.282484 0.420770 -0.149951 0.083 Uiso 1 1 calc R U
O10 O 0.00912(18) 0.55169(14) 0.13702(19) 0.0423(6) Uani 1 1 d . .
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'
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
O1 Cu1 N1 90.54(11) . .
O1 Cu1 N2 89.76(11) . .
N1 Cu1 N2 179.67(12) . .
O1 Cu1 O6 177.02(10) . 2_655
N1 Cu1 O6 88.77(11) . 2_655
N2 Cu1 O6 90.94(11) . 2_655
O9 Cu2 N3 90.12(11) . .
O9 Cu2 N4 90.45(12) . .
N3 Cu2 N4 175.37(14) . .
O9 Cu2 O10 145.82(12) . 3_565
N3 Cu2 O10 89.64(12) . 3_565
N4 Cu2 O10 92.47(12) . 3_565
O9 Cu2 O13 121.86(15) . .
N3 Cu2 O13 85.01(15) . .
N4 Cu2 O13 90.79(15) . .
O10 Cu2 O13 92.16(15) 3_565 .
C16 O6 Cu1 104.4(2) . 2_645
C1 O9 Cu2 121.2(2) . .
C9 O1 Cu1 111.1(2) . .
C015 N1 C013 115.8(3) . .
C015 N1 Cu1 122.1(3) . .
C013 N1 Cu1 122.0(2) . .
C019 N2 C01C 115.5(3) . .
C019 N2 Cu1 121.1(3) . .
C01C N2 Cu1 123.2(3) . .
C014 N3 C01J 115.5(3) . .
C014 N3 Cu2 119.7(3) . .
C01J N3 Cu2 124.2(3) . .
C01I N4 C018 115.4(3) . .
C01I N4 Cu2 122.9(3) . .
C018 N4 Cu2 121.7(3) . .
O3 N10 O4 124.0(3) . .
O3 N10 C12 117.8(3) . .
O4 N10 C12 118.2(3) . .
O8 N12 O7 122.7(4) . .
O8 N12 C6 119.4(3) . .
O7 N12 C6 117.9(4) . .
C2 C3 C4 120.8(3) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C016 N7 H7A 120.0 . .
C016 N7 H7B 120.0 . .
H7A N7 H7B 120.0 . .
C7 C2 C3 120.5(3) . .
C7 C2 C1 120.1(3) . .
C3 C2 C1 119.4(3) . .
C14 C15 C17 119.3(3) . .
C14 C15 C16 120.2(3) . .
C17 C15 C16 120.4(3) . .
C12 C11 C10 117.9(3) . .
C12 C11 H11A 121.1 . .
C10 C11 H11A 121.1 . .
O10 C1 O9 126.9(3) . .
O10 C1 C2 116.3(3) . .
O9 C1 C2 116.8(3) . .
Cu2 O13 H13 109.5 . .
C17 C10 C11 119.9(3) . .
C17 C10 C9 119.5(3) . .
C11 C10 C9 120.5(3) . .
C12 C14 C15 118.3(3) . .
C12 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
C10 C17 C15 120.9(3) . .
C10 C17 H17 119.5 . .
C15 C17 H17 119.5 . .
C2 C7 C6 117.3(3) . .
C2 C7 H7 121.4 . .
C6 C7 H7 121.4 . .
O5 C16 O6 123.2(3) . .
O5 C16 C15 119.1(3) . .
O6 C16 C15 117.7(3) . .
C5 C4 C3 119.5(3) . .
C5 C4 C19 120.2(3) . .
C3 C4 C19 120.4(3) . .
O2 C9 O1 125.2(3) . .
O2 C9 C10 119.7(3) . .
O1 C9 C10 115.1(3) . .
C5 C6 C7 123.1(3) . .
C5 C6 N12 119.4(3) . .
C7 C6 N12 117.5(3) . .
C6 C5 C4 118.8(3) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
O12 C19 O11 126.2(4) . .
O12 C19 C4 117.1(3) . .
O11 C19 C4 116.7(3) . .
C14 C12 C11 123.6(3) . .
C14 C12 N10 118.5(3) . .
C11 C12 N10 117.9(3) . .
N1 C013 C01B 124.3(4) . .
N1 C013 H013 117.8 . .
C01B C013 H013 117.8 . .
C01A C014 N3 124.2(4) . .
C01A C014 H014 117.9 . .
N3 C014 H014 117.9 . .
N1 C015 C01E 124.1(4) . .
N1 C015 H015 117.9 . .
C01E C015 H015 117.9 . .
N7 C016 C01B 122.8(4) . .
N7 C016 C01E 121.7(4) . .
C01B C016 C01E 115.5(4) . .
C01F N8 H8A 120.0 . .
C01F N8 H8B 120.0 . .
H8A N8 H8B 120.0 . .
N4 C018 C01D 123.8(4) . .
N4 C018 H018 118.1 . .
C01D C018 H018 118.1 . .
N2 C019 C01O 124.4(4) . .
N2 C019 H019 117.8 . .
C01O C019 H019 117.8 . .
C014 C01A C01M 120.0(4) . .
C014 C01A H01A 120.0 . .
C01M C01A H01A 120.0 . .
C013 C01B C016 120.1(4) . .
C013 C01B H01B 119.9 . .
C016 C01B H01B 119.9 . .
N2 C01C C01N 123.7(4) . .
N2 C01C H01C 118.2 . .
C01N C01C H01C 118.2 . .
C018 C01D C01L 120.4(4) . .
C018 C01D H01D 119.8 . .
C01L C01D H01D 119.8 . .
C015 C01E C016 120.1(4) . .
C015 C01E H01E 119.9 . .
C016 C01E H01E 119.9 . .
N8 C01F C01N 123.3(4) . .
N8 C01F C01O 121.0(4) . .
C01N C01F C01O 115.7(4) . .
C01L N5 H5A 120.0 . .
C01L N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
C01I C01H C01L 120.0(4) . .
C01I C01H H01H 120.0 . .
C01L C01H H01H 120.0 . .
N4 C01I C01H 124.4(4) . .
N4 C01I H01I 117.8 . .
C01H C01I H01I 117.8 . .
C01P C01J N3 124.0(4) . .
C01P C01J H01J 118.0 . .
N3 C01J H01J 118.0 . .
C01M N6 H6A 120.0 . .
C01M N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
N5 C01L C01H 121.0(4) . .
N5 C01L C01D 122.9(4) . .
C01H C01L C01D 116.0(4) . .
N6 C01M C01A 121.2(4) . .
N6 C01M C01P 122.6(4) . .
C01A C01M C01P 116.2(4) . .
C01C C01N C01F 120.5(4) . .
C01C C01N H01N 119.7 . .
C01F C01N H01N 119.7 . .
C019 C01O C01F 120.1(4) . .
C019 C01O H01O 119.9 . .
C01F C01O H01O 119.9 . .
C01J C01P C01M 120.1(4) . .
C01J C01P H01P 120.0 . .
C01M C01P H01P 120.0 . .
C1 O10 Cu2 144.8(2) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.971(2) .
Cu1 N1 1.981(3) .
Cu1 N2 1.999(3) .
Cu1 O6 2.002(2) 2_655
Cu2 O9 1.983(2) .
Cu2 N3 2.006(3) .
Cu2 N4 2.010(3) .
Cu2 O10 2.036(2) 3_565
Cu2 O13 2.145(3) .
O6 C16 1.268(4) .
O9 C1 1.257(4) .
O1 C9 1.279(4) .
O5 C16 1.245(4) .
O2 C9 1.223(4) .
N1 C015 1.345(5) .
N1 C013 1.346(5) .
N2 C019 1.338(5) .
N2 C01C 1.347(5) .
O12 C19 1.248(5) .
O11 C19 1.256(5) .
N3 C014 1.345(5) .
N3 C01J 1.345(5) .
O3 N10 1.203(4) .
N4 C01I 1.346(5) .
N4 C018 1.351(5) .
N10 O4 1.206(4) .
N10 C12 1.481(4) .
O8 N12 1.197(5) .
N12 O7 1.206(5) .
N12 C6 1.470(5) .
C3 C2 1.390(5) .
C3 C4 1.391(5) .
C3 H3 0.9300 .
N7 C016 1.336(5) .
N7 H7A 0.8600 .
N7 H7B 0.8600 .
C2 C7 1.383(5) .
C2 C1 1.509(4) .
C15 C14 1.395(5) .
C15 C17 1.399(5) .
C15 C16 1.497(4) .
C11 C12 1.381(5) .
C11 C10 1.392(5) .
C11 H11A 0.9300 .
C1 O10 1.243(4) .
O13 H13 0.8200 .
C10 C17 1.390(5) .
C10 C9 1.514(4) .
C14 C12 1.379(5) .
C14 H14 0.9300 .
C17 H17 0.9300 .
C7 C6 1.393(5) .
C7 H7 0.9300 .
C4 C5 1.379(5) .
C4 C19 1.518(5) .
C6 C5 1.377(5) .
C5 H5 0.9300 .
C013 C01B 1.352(6) .
C013 H013 0.9300 .
C014 C01A 1.344(6) .
C014 H014 0.9300 .
C015 C01E 1.351(6) .
C015 H015 0.9300 .
C016 C01B 1.401(6) .
C016 C01E 1.412(6) .
N8 C01F 1.340(6) .
N8 H8A 0.8600 .
N8 H8B 0.8600 .
C018 C01D 1.351(6) .
C018 H018 0.9300 .
C019 C01O 1.356(6) .
C019 H019 0.9300 .
C01A C01M 1.388(6) .
C01A H01A 0.9300 .
C01B H01B 0.9300 .
C01C C01N 1.360(6) .
C01C H01C 0.9300 .
C01D C01L 1.394(6) .
C01D H01D 0.9300 .
C01E H01E 0.9300 .
C01F C01N 1.389(6) .
C01F C01O 1.392(6) .
N5 C01L 1.330(6) .
N5 H5A 0.8600 .
N5 H5B 0.8600 .
C01H C01I 1.349(6) .
C01H C01L 1.392(6) .
C01H H01H 0.9300 .
C01I H01I 0.9300 .
C01J C01P 1.342(6) .
C01J H01J 0.9300 .
N6 C01M 1.326(6) .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
C01M C01P 1.393(6) .
C01N H01N 0.9300 .
C01O H01O 0.9300 .
C01P H01P 0.9300 .
