#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:46:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179708 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/11/7001161.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_7001161
loop_
_publ_author_name
'Lu, Zhengliang'
'Ladrak, Tim'
'Roubeau, Olivier'
'van der Toorn, John'
'Teat, Simon J.'
'Massera, Chiara'
'Gamez, Patrick'
'Reedijk, Jan'
_publ_section_title
;
 Selective, catalytic aerobic oxidation of alcohols using CuBr2 and
 bifunctional triazine-based ligands containing both a bipyridine and a
 TEMPO group
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3559
_journal_page_last               3570
_journal_paper_doi               10.1039/b820554j
_journal_year                    2009
_chemical_formula_sum            'C37 H41 N8 O2'
_chemical_formula_weight         629.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.708(2)
_cell_angle_beta                 108.723(2)
_cell_angle_gamma                110.203(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8803(15)
_cell_length_b                   11.5566(15)
_cell_length_c                   15.819(2)
_cell_measurement_reflns_used    5843
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      1.95
_cell_volume                     1699.4(4)
_computing_data_collection       SMART
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '8.192 pixels/mm'
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21470
_diffrn_reflns_theta_full        29.64
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.0000000
_exptl_absorpt_correction_T_min  0.868190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER AXS SADABS'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0409P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                3573
_reflns_number_total             8568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820554j.txt
_cod_data_source_block           zl10
_cod_original_cell_volume        1699.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001161
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.42978(16) 0.33947(14) 1.01111(10) 0.0477(4) Uani 1 1 d . . .
N2 N 0.21029(15) 0.19134(14) 0.88718(10) 0.0451(4) Uani 1 1 d . . .
N3 N 0.31553(16) 0.12671(14) 1.01815(11) 0.0508(4) Uani 1 1 d . . .
N4 N 0.10859(16) -0.01512(14) 0.89390(10) 0.0502(4) Uani 1 1 d . . .
N5 N 0.5815(2) -0.06960(18) 1.41416(13) 0.0700(5) Uani 1 1 d . . .
N6 N 0.45174(18) -0.29396(18) 1.19293(13) 0.0621(5) Uani 1 1 d . . .
N7 N 0.31135(17) 0.40261(15) 0.89037(10) 0.0492(4) Uani 1 1 d . . .
N8 N 0.01928(18) 0.41179(16) 0.64128(11) 0.0587(5) Uani 1 1 d . . .
O1 O 0.52650(14) 0.27280(12) 1.13110(9) 0.0640(4) Uani 1 1 d . . .
O2 O -0.08047(17) 0.39813(17) 0.56469(10) 0.0868(5) Uani 1 1 d . . .
C1 C 0.31702(19) 0.30851(17) 0.92989(12) 0.0419(5) Uani 1 1 d . . .
C2 C 0.4174(2) 0.24316(18) 1.04921(13) 0.0472(5) Uani 1 1 d . . .
C3 C 0.21559(19) 0.10537(17) 0.93414(13) 0.0447(5) Uani 1 1 d . . .
C4 C -0.0074(2) -0.04012(17) 0.80753(13) 0.0478(5) Uani 1 1 d . . .
C5 C -0.0106(3) -0.1015(2) 0.72627(17) 0.0716(7) Uani 1 1 d . . .
C6 C -0.1227(4) -0.1240(3) 0.6435(2) 0.0940(10) Uani 1 1 d . . .
C7 C -0.2282(3) -0.0873(3) 0.6424(2) 0.0828(9) Uani 1 1 d . . .
C8 C -0.2253(3) -0.0270(3) 0.7228(2) 0.0767(8) Uani 1 1 d . . .
C9 C -0.1145(2) -0.0029(2) 0.80598(17) 0.0625(6) Uani 1 1 d . . .
C10 C 0.1070(2) -0.11918(17) 0.93488(12) 0.0465(5) Uani 1 1 d . . .
C11 C -0.0138(3) -0.1931(2) 0.94495(15) 0.0571(6) Uani 1 1 d . . .
C12 C -0.0143(3) -0.2920(2) 0.98592(17) 0.0686(7) Uani 1 1 d . . .
C13 C 0.1047(3) -0.3155(2) 1.01711(16) 0.0714(7) Uani 1 1 d . . .
C14 C 0.2248(3) -0.2433(2) 1.00524(16) 0.0685(7) Uani 1 1 d . . .
C15 C 0.2255(3) -0.1461(2) 0.96389(15) 0.0576(6) Uani 1 1 d . . .
C16 C 0.5101(3) 0.1792(3) 1.1839(2) 0.0864(10) Uani 1 1 d . . .
C17 C 0.6491(3) 0.1960(3) 1.2485(2) 0.0787(8) Uani 1 1 d . . .
C18 C 0.6287(2) 0.1036(2) 1.30782(16) 0.0632(6) Uani 1 1 d . . .
C19 C 0.6568(3) 0.1458(3) 1.39990(17) 0.0742(7) Uani 1 1 d . . .
C20 C 0.6334(3) 0.0572(3) 1.44935(19) 0.0820(8) Uani 1 1 d . . .
C21 C 0.5518(2) -0.1115(2) 1.32386(14) 0.0518(5) Uani 1 1 d . . .
C22 C 0.5753(2) -0.0273(2) 1.27036(17) 0.0625(6) Uani 1 1 d . . .
C23 C 0.4928(2) -0.2522(2) 1.28521(15) 0.0532(5) Uani 1 1 d . . .
C24 C 0.4784(2) -0.3360(2) 1.34037(18) 0.0588(6) Uani 1 1 d . . .
C25 C 0.4208(2) -0.4664(2) 1.30174(19) 0.0651(6) Uani 1 1 d . . .
C26 C 0.3771(2) -0.5085(3) 1.2061(2) 0.0733(7) Uani 1 1 d . . .
C27 C 0.3956(3) -0.4203(3) 1.1565(2) 0.0704(7) Uani 1 1 d . . .
C28 C 0.4048(3) -0.5596(2) 1.3594(2) 0.0969(9) Uani 1 1 d . . .
H28A H 0.4933 -0.5673 1.3862 0.117(2) Uiso 1 1 calc R . .
H28B H 0.3314 -0.6418 1.3209 0.117(2) Uiso 1 1 calc R . .
H28C H 0.3796 -0.5290 1.4081 0.117(2) Uiso 1 1 calc R . .
C29 C 0.1947(2) 0.38124(18) 0.80356(12) 0.0441(5) Uani 1 1 d . . .
C30 C 0.2426(2) 0.3931(2) 0.72461(14) 0.0518(5) Uani 1 1 d . . .
C31 C 0.1196(2) 0.35430(19) 0.63142(13) 0.0514(5) Uani 1 1 d . . .
C32 C -0.0068(2) 0.44142(19) 0.72615(14) 0.0513(5) Uani 1 1 d . . .
C33 C 0.1266(2) 0.4735(2) 0.81241(14) 0.0520(5) Uani 1 1 d . . .
C34 C -0.0420(3) 0.5581(2) 0.72532(17) 0.0807(7) Uani 1 1 d . . .
H34A H 0.0359 0.6283 0.7237 0.117(2) Uiso 1 1 calc R . .
H34B H -0.0575 0.5819 0.7803 0.117(2) Uiso 1 1 calc R . .
H34C H -0.1267 0.5377 0.6715 0.117(2) Uiso 1 1 calc R . .
C35 C -0.1335(2) 0.3269(2) 0.72249(17) 0.0773(7) Uani 1 1 d . . .
H35A H -0.2111 0.3011 0.6634 0.117(2) Uiso 1 1 calc R . .
H35B H -0.1624 0.3504 0.7710 0.117(2) Uiso 1 1 calc R . .
H35C H -0.1066 0.2570 0.7308 0.117(2) Uiso 1 1 calc R . .
C36 C 0.0386(3) 0.2093(2) 0.59513(15) 0.0783(7) Uani 1 1 d . . .
H36A H 0.0052 0.1765 0.6400 0.117(2) Uiso 1 1 calc R . .
H36B H 0.1006 0.1722 0.5846 0.117(2) Uiso 1 1 calc R . .
H36C H -0.0413 0.1877 0.5379 0.117(2) Uiso 1 1 calc R . .
C37 C 0.1756(3) 0.4063(2) 0.56136(15) 0.0786(7) Uani 1 1 d . . .
H37A H 0.0975 0.3808 0.5025 0.117(2) Uiso 1 1 calc R . .
H37B H 0.2423 0.3728 0.5546 0.117(2) Uiso 1 1 calc R . .
H37C H 0.2222 0.4983 0.5828 0.117(2) Uiso 1 1 calc R . .
H5 H 0.070(2) -0.112(2) 0.7298(16) 0.082(9) Uiso 1 1 d . . .
H6 H -0.120(3) -0.164(3) 0.594(2) 0.113(11) Uiso 1 1 d . . .
H7 H -0.313(3) -0.108(3) 0.581(2) 0.146(12) Uiso 1 1 d . . .
H7N H 0.389(2) 0.4818(19) 0.9201(13) 0.060(6) Uiso 1 1 d . . .
H8 H -0.304(3) 0.001(2) 0.7239(17) 0.098(9) Uiso 1 1 d . . .
H9 H -0.117(2) 0.032(2) 0.8633(16) 0.084(8) Uiso 1 1 d . . .
H11 H -0.096(2) -0.1728(19) 0.9245(14) 0.074(7) Uiso 1 1 d . . .
H12 H -0.095(3) -0.335(2) 0.9972(16) 0.091(8) Uiso 1 1 d . . .
H13 H 0.101(2) -0.386(2) 1.0470(15) 0.081(7) Uiso 1 1 d . . .
H14 H 0.311(3) -0.259(2) 1.0253(15) 0.090(8) Uiso 1 1 d . . .
H15 H 0.308(2) -0.0984(17) 0.9546(12) 0.052(6) Uiso 1 1 d . . .
H16A H 0.456(4) 0.189(3) 1.227(2) 0.166(16) Uiso 1 1 d . . .
H16B H 0.463(4) 0.109(3) 1.147(2) 0.162(17) Uiso 1 1 d . . .
H17A H 0.700(3) 0.295(3) 1.288(2) 0.137(11) Uiso 1 1 d . . .
H17B H 0.698(4) 0.175(3) 1.202(2) 0.173(15) Uiso 1 1 d . . .
H19 H 0.692(2) 0.240(2) 1.4287(16) 0.095(8) Uiso 1 1 d . . .
H20 H 0.652(3) 0.083(2) 1.5146(18) 0.097(8) Uiso 1 1 d . . .
H22 H 0.550(2) -0.066(2) 1.2080(15) 0.072(7) Uiso 1 1 d . . .
H24 H 0.504(2) -0.3030(19) 1.4041(14) 0.063(7) Uiso 1 1 d . . .
H26 H 0.329(2) -0.603(2) 1.1755(14) 0.075(7) Uiso 1 1 d . . .
H27 H 0.366(3) -0.447(2) 1.0878(18) 0.102(9) Uiso 1 1 d . . .
H29 H 0.1228(16) 0.2934(15) 0.7934(10) 0.035(4) Uiso 1 1 d . . .
H30A H 0.320(2) 0.4795(19) 0.7381(13) 0.064(6) Uiso 1 1 d . . .
H30B H 0.293(2) 0.338(2) 0.7222(13) 0.069(7) Uiso 1 1 d . . .
H33A H 0.094(2) 0.4651(17) 0.8654(14) 0.061(6) Uiso 1 1 d . . .
H33B H 0.200(2) 0.563(2) 0.8217(13) 0.070(6) Uiso 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'
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
C2 N1 C1 112.25(16) . . ?
C3 N2 C1 114.57(15) . . ?
C2 N3 C3 113.00(16) . . ?
C3 N4 C10 122.21(15) . . ?
C3 N4 C4 119.50(15) . . ?
C10 N4 C4 118.29(15) . . ?
C21 N5 C20 116.5(2) . . ?
C27 N6 C23 116.6(2) . . ?
C1 N7 C29 122.17(16) . . ?
C1 N7 H7N 115.8(12) . . ?
C29 N7 H7N 122.0(12) . . ?
O2 N8 C32 115.47(17) . . ?
O2 N8 C31 115.24(16) . . ?
C32 N8 C31 125.90(15) . . ?
C2 O1 C16 116.41(17) . . ?
N7 C1 N2 117.68(16) . . ?
N7 C1 N1 117.20(16) . . ?
N2 C1 N1 125.11(16) . . ?
N3 C2 N1 128.93(17) . . ?
N3 C2 O1 117.81(16) . . ?
N1 C2 O1 113.26(16) . . ?
N2 C3 N3 125.82(17) . . ?
N2 C3 N4 116.79(16) . . ?
N3 C3 N4 117.39(16) . . ?
C9 C4 C5 119.6(2) . . ?
C9 C4 N4 120.7(2) . . ?
C5 C4 N4 119.7(2) . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5 115.9(15) . . ?
C6 C5 H5 124.2(15) . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 124(2) . . ?
C5 C6 H6 115(2) . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 119.2(17) . . ?
C6 C7 H7 120.9(17) . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 121.4(14) . . ?
C9 C8 H8 118.5(15) . . ?
C4 C9 C8 120.4(3) . . ?
C4 C9 H9 119.4(14) . . ?
C8 C9 H9 119.9(14) . . ?
C11 C10 C15 119.5(2) . . ?
C11 C10 N4 119.68(19) . . ?
C15 C10 N4 120.85(19) . . ?
C10 C11 C12 119.6(2) . . ?
C10 C11 H11 118.5(13) . . ?
C12 C11 H11 121.9(13) . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 121.5(15) . . ?
C11 C12 H12 117.5(15) . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 H13 118.2(13) . . ?
C14 C13 H13 122.0(13) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 118.0(14) . . ?
C13 C14 H14 122.1(14) . . ?
C14 C15 C10 120.6(2) . . ?
C14 C15 H15 119.0(11) . . ?
C10 C15 H15 120.4(11) . . ?
O1 C16 C17 110.2(2) . . ?
O1 C16 H16A 114(2) . . ?
C17 C16 H16A 103.8(19) . . ?
O1 C16 H16B 107(3) . . ?
C17 C16 H16B 115(3) . . ?
H16A C16 H16B 107(3) . . ?
C16 C17 C18 109.2(2) . . ?
C16 C17 H17A 105.1(16) . . ?
C18 C17 H17A 113.4(15) . . ?
C16 C17 H17B 102.4(19) . . ?
C18 C17 H17B 113.4(19) . . ?
H17A C17 H17B 112(3) . . ?
C19 C18 C22 116.9(2) . . ?
C19 C18 C17 121.5(2) . . ?
C22 C18 C17 121.5(2) . . ?
C18 C19 C20 118.7(3) . . ?
C18 C19 H19 119.0(13) . . ?
C20 C19 H19 122.3(13) . . ?
N5 C20 C19 125.1(3) . . ?
N5 C20 H20 113.7(15) . . ?
C19 C20 H20 121.3(15) . . ?
N5 C21 C22 121.5(2) . . ?
N5 C21 C23 116.09(18) . . ?
C22 C21 C23 122.4(2) . . ?
C18 C22 C21 121.3(2) . . ?
C18 C22 H22 123.7(13) . . ?
C21 C22 H22 114.9(13) . . ?
N6 C23 C24 122.1(2) . . ?
N6 C23 C21 115.58(18) . . ?
C24 C23 C21 122.3(2) . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 120.0(13) . . ?
C23 C24 H24 119.3(13) . . ?
C24 C25 C26 116.8(2) . . ?
C24 C25 C28 122.0(3) . . ?
C26 C25 C28 121.2(2) . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26 121.9(12) . . ?
C25 C26 H26 118.7(12) . . ?
N6 C27 C26 124.6(3) . . ?
N6 C27 H27 114.1(14) . . ?
C26 C27 H27 121.3(15) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N7 C29 C30 112.16(17) . . ?
N7 C29 C33 111.86(16) . . ?
C30 C29 C33 108.38(17) . . ?
N7 C29 H29 103.9(9) . . ?
C30 C29 H29 112.7(9) . . ?
C33 C29 H29 107.8(9) . . ?
C29 C30 C31 112.85(18) . . ?
C29 C30 H30A 111.8(11) . . ?
C31 C30 H30A 113.2(11) . . ?
C29 C30 H30B 108.1(12) . . ?
C31 C30 H30B 109.1(12) . . ?
H30A C30 H30B 101.0(16) . . ?
N8 C31 C36 108.99(17) . . ?
N8 C31 C30 109.60(17) . . ?
C36 C31 C30 111.25(18) . . ?
N8 C31 C37 107.47(17) . . ?
C36 C31 C37 109.61(18) . . ?
C30 C31 C37 109.84(18) . . ?
N8 C32 C35 108.70(17) . . ?
N8 C32 C34 106.81(17) . . ?
C35 C32 C34 109.96(19) . . ?
N8 C32 C33 110.26(17) . . ?
C35 C32 C33 111.57(18) . . ?
C34 C32 C33 109.42(18) . . ?
C29 C33 C32 112.23(17) . . ?
C29 C33 H33A 108.5(11) . . ?
C32 C33 H33A 105.9(11) . . ?
C29 C33 H33B 107.4(12) . . ?
C32 C33 H33B 109.0(11) . . ?
H33A C33 H33B 114.0(16) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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 C2 1.322(2) . ?
N1 C1 1.359(2) . ?
N2 C3 1.324(2) . ?
N2 C1 1.343(2) . ?
N3 C2 1.313(2) . ?
N3 C3 1.345(2) . ?
N4 C3 1.366(2) . ?
N4 C10 1.438(2) . ?
N4 C4 1.442(2) . ?
N5 C21 1.338(3) . ?
N5 C20 1.335(3) . ?
N6 C27 1.330(3) . ?
N6 C23 1.344(2) . ?
N7 C1 1.335(2) . ?
N7 C29 1.460(2) . ?
N7 H7N 0.93(2) . ?
N8 O2 1.2873(19) . ?
N8 C32 1.479(3) . ?
N8 C31 1.497(3) . ?
O1 C2 1.348(2) . ?
O1 C16 1.450(3) . ?
C4 C9 1.370(3) . ?
C4 C5 1.366(3) . ?
C5 C6 1.391(4) . ?
C5 H5 0.91(2) . ?
C6 C7 1.350(4) . ?
C6 H6 0.87(3) . ?
C7 C8 1.351(4) . ?
C7 H7 1.03(3) . ?
C8 C9 1.383(3) . ?
C8 H8 1.02(2) . ?
C9 H9 0.96(2) . ?
C10 C11 1.371(3) . ?
C10 C15 1.380(3) . ?
C11 C12 1.387(3) . ?
C11 H11 0.97(2) . ?
C12 C13 1.365(3) . ?
C12 H12 0.94(2) . ?
C13 C14 1.373(4) . ?
C13 H13 0.99(2) . ?
C14 C15 1.373(3) . ?
C14 H14 0.98(2) . ?
C15 H15 0.949(18) . ?
C16 C17 1.456(4) . ?
C16 H16A 1.05(4) . ?
C16 H16B 0.81(4) . ?
C17 C18 1.520(3) . ?
C17 H17A 1.07(3) . ?
C17 H17B 1.08(4) . ?
C18 C19 1.369(3) . ?
C18 C22 1.381(3) . ?
C19 C20 1.374(3) . ?
C19 H19 1.00(2) . ?
C20 H20 0.97(2) . ?
C21 C22 1.385(3) . ?
C21 C23 1.480(3) . ?
C22 H22 0.93(2) . ?
C23 C24 1.390(3) . ?
C24 C25 1.375(3) . ?
C24 H24 0.94(2) . ?
C25 C26 1.390(3) . ?
C25 C28 1.503(3) . ?
C26 C27 1.368(3) . ?
C26 H26 1.00(2) . ?
C27 H27 1.00(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.505(3) . ?
C29 C33 1.509(3) . ?
C29 H29 0.998(16) . ?
C30 C31 1.519(3) . ?
C30 H30A 1.00(2) . ?
C30 H30B 0.97(2) . ?
C31 C36 1.520(3) . ?
C31 C37 1.523(3) . ?
C32 C35 1.524(3) . ?
C32 C34 1.525(3) . ?
C32 C33 1.526(3) . ?
C33 H33A 1.02(2) . ?
C33 H33B 1.02(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
