#------------------------------------------------------------------------------
#$Date: 2021-07-08 00:33:51 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518864.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_4518864
loop_
_publ_author_name
'Li, Bin'
'Geoghegan, Blaise L.'
'Wölper, Christoph'
'Cutsail, George E.'
'Schulz, Stephan'
_publ_section_title
;
 Redox Activity of Noninnocent 2,2′-Bipyridine in Zinc Complexes:
 An Experimental and Theoretical Study
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.1c02201
_journal_year                    2021
_chemical_formula_sum            'C46 H57 N4 Zn'
_chemical_formula_weight         731.32
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                98.799(3)
_cell_angle_beta                 92.551(3)
_cell_angle_gamma                106.999(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5845(6)
_cell_length_b                   12.2730(7)
_cell_length_c                   16.9985(10)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.79
_cell_measurement_theta_min      2.26
_cell_volume                     2077.5(2)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            138846
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.796
_diffrn_reflns_theta_min         1.960
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 TWINABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       block
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.341
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         12926
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0647P)²+0.3503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11144
_reflns_number_total             12926
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c02201_si_002.cif
_cod_data_source_block           lb_170_tw4_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4518864
_shelx_shelxl_version_number     2017/1
_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   0.774
_shelx_estimated_absorpt_t_max   0.885
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
Zn1 Zn 0.42120(2) 0.61849(2) 0.74204(2) 0.01537(5) Uani 1 1 d . . . . .
N1 N 0.39280(9) 0.48061(9) 0.79375(6) 0.01656(18) Uani 1 1 d . . . . .
N2 N 0.47006(9) 0.73734(9) 0.84012(6) 0.01710(18) Uani 1 1 d . . . . .
N3 N 0.51575(10) 0.63242(8) 0.64325(6) 0.01619(17) Uani 1 1 d . . . . .
N4 N 0.26641(9) 0.62111(8) 0.67040(6) 0.01605(17) Uani 1 1 d . . . . .
C1 C 0.37128(11) 0.48813(11) 0.87053(7) 0.0177(2) Uani 1 1 d . . . . .
C2 C 0.38596(12) 0.59267(11) 0.92207(7) 0.0200(2) Uani 1 1 d . . . . .
H2 H 0.356230 0.584537 0.973382 0.024 Uiso 1 1 calc R U . . .
C3 C 0.43760(11) 0.70769(11) 0.91010(7) 0.0188(2) Uani 1 1 d . . . . .
C4 C 0.32936(13) 0.38010(11) 0.90782(7) 0.0225(2) Uani 1 1 d . . . . .
H4A H 0.232619 0.354764 0.908253 0.034 Uiso 1 1 calc R U . . .
H4B H 0.371002 0.396979 0.962766 0.034 Uiso 1 1 calc R U . . .
H4C H 0.357328 0.318673 0.876555 0.034 Uiso 1 1 calc R U . . .
C5 C 0.45433(14) 0.79929(12) 0.98363(8) 0.0261(3) Uani 1 1 d . . . . .
H5A H 0.514095 0.872893 0.974253 0.039 Uiso 1 1 calc R U . . .
H5B H 0.492011 0.775575 1.029461 0.039 Uiso 1 1 calc R U . . .
H5C H 0.367717 0.808713 0.994769 0.039 Uiso 1 1 calc R U . . .
C6 C 0.39264(11) 0.37260(10) 0.74718(7) 0.0175(2) Uani 1 1 d . . . . .
C7 C 0.27361(12) 0.29074(11) 0.71094(7) 0.0206(2) Uani 1 1 d . . . . .
C8 C 0.28077(14) 0.18930(11) 0.66352(8) 0.0251(2) Uani 1 1 d . . . . .
H8 H 0.201139 0.132739 0.639180 0.030 Uiso 1 1 calc R U . . .
C9 C 0.40049(15) 0.16955(12) 0.65134(8) 0.0272(3) Uani 1 1 d . . . . .
H9 H 0.402953 0.100092 0.618869 0.033 Uiso 1 1 calc R U . . .
C10 C 0.51765(14) 0.25144(12) 0.68665(8) 0.0241(2) Uani 1 1 d . . . . .
H10 H 0.600017 0.237479 0.677924 0.029 Uiso 1 1 calc R U . . .
C11 C 0.51628(12) 0.35388(11) 0.73472(7) 0.0188(2) Uani 1 1 d . . . . .
C12 C 0.13873(12) 0.31009(12) 0.71949(8) 0.0243(2) Uani 1 1 d . . . . .
H12 H 0.151770 0.384142 0.757406 0.029 Uiso 1 1 calc R U . . .
C13 C 0.04232(15) 0.21201(15) 0.75301(11) 0.0376(3) Uani 1 1 d . . . . .
H13A H -0.041120 0.229859 0.760837 0.056 Uiso 1 1 calc R U . . .
H13B H 0.081771 0.204296 0.804336 0.056 Uiso 1 1 calc R U . . .
H13C H 0.024794 0.139277 0.715255 0.056 Uiso 1 1 calc R U . . .
C14 C 0.07861(14) 0.32133(13) 0.63853(9) 0.0288(3) Uani 1 1 d . . . . .
H14A H 0.140163 0.384350 0.617544 0.043 Uiso 1 1 calc R U . . .
H14B H -0.005624 0.338162 0.645341 0.043 Uiso 1 1 calc R U . . .
H14C H 0.062830 0.248675 0.600946 0.043 Uiso 1 1 calc R U . . .
C15 C 0.64413(12) 0.44292(11) 0.77438(7) 0.0205(2) Uani 1 1 d . . . . .
H15 H 0.633906 0.521054 0.772838 0.025 Uiso 1 1 calc R U . . .
C16 C 0.66850(13) 0.43458(14) 0.86267(8) 0.0269(3) Uani 1 1 d . . . . .
H16A H 0.676312 0.357922 0.866577 0.040 Uiso 1 1 calc R U . . .
H16B H 0.594025 0.446393 0.891397 0.040 Uiso 1 1 calc R U . . .
H16C H 0.750728 0.494085 0.886385 0.040 Uiso 1 1 calc R U . . .
C17 C 0.76687(13) 0.43697(14) 0.73142(9) 0.0286(3) Uani 1 1 d . . . . .
H17A H 0.750961 0.441226 0.674897 0.043 Uiso 1 1 calc R U . . .
H17B H 0.784500 0.363943 0.735777 0.043 Uiso 1 1 calc R U . . .
H17C H 0.843617 0.501929 0.756130 0.043 Uiso 1 1 calc R U . . .
C18 C 0.53484(11) 0.85640(10) 0.83506(7) 0.0190(2) Uani 1 1 d . . . . .
C19 C 0.46045(12) 0.93203(11) 0.82476(7) 0.0206(2) Uani 1 1 d . . . . .
C20 C 0.52793(13) 1.04603(12) 0.81818(8) 0.0254(2) Uani 1 1 d . . . . .
H20 H 0.478956 1.098099 0.811224 0.031 Uiso 1 1 calc R U . . .
C21 C 0.66527(14) 1.08438(12) 0.82163(9) 0.0301(3) Uani 1 1 d . . . . .
H21 H 0.709876 1.162506 0.817951 0.036 Uiso 1 1 calc R U . . .
C22 C 0.73701(13) 1.00879(13) 0.83042(9) 0.0300(3) Uani 1 1 d . . . . .
H22 H 0.831059 1.035587 0.832381 0.036 Uiso 1 1 calc R U . . .
C23 C 0.67415(12) 0.89364(12) 0.83651(8) 0.0234(2) Uani 1 1 d . . . . .
C24 C 0.30948(12) 0.89377(11) 0.81983(8) 0.0226(2) Uani 1 1 d . . . . .
H24 H 0.278533 0.810221 0.824967 0.027 Uiso 1 1 calc R U . . .
C25 C 0.25028(14) 0.90571(13) 0.73907(9) 0.0295(3) Uani 1 1 d . . . . .
H25A H 0.284288 0.862830 0.695938 0.044 Uiso 1 1 calc R U . . .
H25B H 0.275223 0.987598 0.734008 0.044 Uiso 1 1 calc R U . . .
H25C H 0.153366 0.874368 0.735498 0.044 Uiso 1 1 calc R U . . .
C26 C 0.25871(14) 0.96240(14) 0.88817(10) 0.0326(3) Uani 1 1 d . . . . .
H26A H 0.284147 1.044172 0.882778 0.049 Uiso 1 1 calc R U . . .
H26B H 0.297837 0.954873 0.939644 0.049 Uiso 1 1 calc R U . . .
H26C H 0.161820 0.931864 0.885618 0.049 Uiso 1 1 calc R U . . .
C27 C 0.75480(13) 0.81143(13) 0.84634(9) 0.0289(3) Uani 1 1 d . . . . .
H27 H 0.695469 0.730893 0.826768 0.035 Uiso 1 1 calc R U . . .
C28 C 0.87456(15) 0.83093(16) 0.79677(11) 0.0389(4) Uani 1 1 d . . . . .
H28A H 0.844963 0.828790 0.740942 0.058 Uiso 1 1 calc R U . . .
H28B H 0.916314 0.769966 0.799690 0.058 Uiso 1 1 calc R U . . .
H28C H 0.938895 0.906487 0.817997 0.058 Uiso 1 1 calc R U . . .
C29 C 0.79978(19) 0.81966(19) 0.93436(11) 0.0448(4) Uani 1 1 d . . . . .
H29A H 0.846615 0.762621 0.939359 0.067 Uiso 1 1 calc R U . . .
H29B H 0.722133 0.804109 0.965020 0.067 Uiso 1 1 calc R U . . .
H29C H 0.859419 0.897520 0.955107 0.067 Uiso 1 1 calc R U . . .
C30 C 0.64301(12) 0.63747(11) 0.63182(7) 0.0216(2) Uani 1 1 d . . . . .
H30 H 0.699297 0.635280 0.676293 0.026 Uiso 1 1 calc R U . . .
C31 C 0.69542(13) 0.64557(12) 0.55977(8) 0.0252(3) Uani 1 1 d . . . . .
H31 H 0.785291 0.648514 0.554527 0.030 Uiso 1 1 calc R U . . .
C32 C 0.61238(14) 0.64941(12) 0.49377(8) 0.0255(3) Uani 1 1 d . . . . .
H32 H 0.645458 0.654866 0.443006 0.031 Uiso 1 1 calc R U . . .
C33 C 0.48395(13) 0.64519(11) 0.50364(7) 0.0220(2) Uani 1 1 d . . . . .
H33 H 0.427720 0.648412 0.459476 0.026 Uiso 1 1 calc R U . . .
C34 C 0.43337(11) 0.63607(10) 0.57895(7) 0.0163(2) Uani 1 1 d . . . . .
C35 C 0.30000(11) 0.63041(10) 0.59331(6) 0.01582(19) Uani 1 1 d . . . . .
C36 C 0.20263(12) 0.63448(11) 0.53456(7) 0.0213(2) Uani 1 1 d . . . . .
H36 H 0.224632 0.640364 0.481470 0.026 Uiso 1 1 calc R U . . .
C37 C 0.07739(13) 0.62999(12) 0.55389(8) 0.0237(2) Uani 1 1 d . . . . .
H37 H 0.012723 0.633539 0.514579 0.028 Uiso 1 1 calc R U . . .
C38 C 0.04475(12) 0.62004(12) 0.63282(8) 0.0241(2) Uani 1 1 d . . . . .
H38 H -0.041785 0.616324 0.647482 0.029 Uiso 1 1 calc R U . . .
C39 C 0.14146(12) 0.61591(11) 0.68743(7) 0.0211(2) Uani 1 1 d . . . . .
H39 H 0.119511 0.608990 0.740408 0.025 Uiso 1 1 calc R U . . .
C1_1 C -0.0277(3) 0.4473(3) 1.0270(2) 0.0405(7) Uani 0.5 1 d D . P A -1
C2_1 C -0.0093(17) 0.5578(7) 1.0640(5) 0.0430(17) Uani 0.5 1 d D . P A -1
H2_1 H -0.031846 0.571139 1.117335 0.052 Uiso 0.5 1 calc R U P A -1
C3_1 C 0.0424(4) 0.6537(4) 1.0255(3) 0.0510(9) Uani 0.5 1 d D . P A -1
H3_1 H 0.060232 0.730990 1.052723 0.061 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.0655(12) 0.6296(7) 0.9468(5) 0.0605(19) Uani 0.5 1 d D . P A -1
H4_1 H 0.098922 0.691324 0.918377 0.073 Uiso 0.5 1 calc R U P A -1
C5_1 C 0.0408(3) 0.5169(4) 0.9086(2) 0.0468(8) Uani 0.5 1 d D . P A -1
H5_1 H 0.058155 0.501936 0.854334 0.056 Uiso 0.5 1 calc R U P A -1
C6_1 C -0.0079(17) 0.4273(8) 0.9474(6) 0.0464(17) Uani 0.5 1 d D . P A -1
H6_1 H -0.028622 0.350128 0.919508 0.056 Uiso 0.5 1 calc R U P A -1
C7_1 C -0.0728(11) 0.3505(7) 1.0721(4) 0.0494(14) Uani 0.5 1 d D . P A -1
H7A_1 H -0.096693 0.276715 1.034964 0.074 Uiso 0.5 1 calc R U P A -1
H7B_1 H -0.150443 0.357553 1.099410 0.074 Uiso 0.5 1 calc R U P A -1
H7C_1 H -0.001208 0.353496 1.111712 0.074 Uiso 0.5 1 calc R U P A -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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N1 Zn1 N2 97.89(4) . . ?
N1 Zn1 N3 121.71(4) . . ?
N2 Zn1 N3 123.67(4) . . ?
N1 Zn1 N4 115.54(4) . . ?
N2 Zn1 N4 115.71(4) . . ?
N3 Zn1 N4 83.49(4) . . ?
C1 N1 C6 120.75(10) . . ?
C1 N1 Zn1 119.83(8) . . ?
C6 N1 Zn1 119.41(7) . . ?
C3 N2 C18 120.12(10) . . ?
C3 N2 Zn1 119.73(8) . . ?
C18 N2 Zn1 120.09(7) . . ?
C30 N3 C34 118.45(10) . . ?
C30 N3 Zn1 129.76(8) . . ?
C34 N3 Zn1 111.79(7) . . ?
C39 N4 C35 118.92(10) . . ?
C39 N4 Zn1 129.59(8) . . ?
C35 N4 Zn1 111.49(7) . . ?
N1 C1 C2 123.90(11) . . ?
N1 C1 C4 120.36(11) . . ?
C2 C1 C4 115.73(10) . . ?
C1 C2 C3 130.45(10) . . ?
N2 C3 C2 123.99(11) . . ?
N2 C3 C5 120.62(11) . . ?
C2 C3 C5 115.38(10) . . ?
C7 C6 C11 120.82(11) . . ?
C7 C6 N1 121.06(11) . . ?
C11 C6 N1 118.01(10) . . ?
C8 C7 C6 118.24(12) . . ?
C8 C7 C12 119.21(11) . . ?
C6 C7 C12 122.53(12) . . ?
C9 C8 C7 121.55(12) . . ?
C8 C9 C10 119.83(13) . . ?
C9 C10 C11 121.03(12) . . ?
C10 C11 C6 118.53(11) . . ?
C10 C11 C15 121.18(11) . . ?
C6 C11 C15 120.28(11) . . ?
C7 C12 C14 110.21(11) . . ?
C7 C12 C13 111.85(12) . . ?
C14 C12 C13 109.75(11) . . ?
C11 C15 C17 113.65(11) . . ?
C11 C15 C16 111.85(10) . . ?
C17 C15 C16 109.40(10) . . ?
C19 C18 C23 120.83(11) . . ?
C19 C18 N2 120.78(10) . . ?
C23 C18 N2 118.30(11) . . ?
C20 C19 C18 118.57(11) . . ?
C20 C19 C24 119.05(12) . . ?
C18 C19 C24 122.38(11) . . ?
C21 C20 C19 121.03(13) . . ?
C22 C21 C20 119.83(13) . . ?
C21 C22 C23 121.34(12) . . ?
C22 C23 C18 118.36(12) . . ?
C22 C23 C27 120.67(12) . . ?
C18 C23 C27 120.96(12) . . ?
C19 C24 C25 110.98(11) . . ?
C19 C24 C26 111.54(11) . . ?
C25 C24 C26 110.06(12) . . ?
C23 C27 C29 111.10(12) . . ?
C23 C27 C28 112.68(13) . . ?
C29 C27 C28 110.26(13) . . ?
N3 C30 C31 123.84(11) . . ?
C30 C31 C32 118.23(12) . . ?
C33 C32 C31 119.21(11) . . ?
C32 C33 C34 120.82(11) . . ?
N3 C34 C33 119.45(10) . . ?
N3 C34 C35 116.80(10) . . ?
C33 C34 C35 123.75(11) . . ?
N4 C35 C36 119.22(10) . . ?
N4 C35 C34 116.43(10) . . ?
C36 C35 C34 124.35(10) . . ?
C37 C36 C35 120.42(11) . . ?
C36 C37 C38 119.56(11) . . ?
C39 C38 C37 118.06(11) . . ?
N4 C39 C38 123.82(11) . . ?
C2_1 C1_1 C6_1 118.9(5) . . ?
C2_1 C1_1 C7_1 119.8(5) . . ?
C6_1 C1_1 C7_1 121.3(5) . . ?
C1_1 C2_1 C3_1 122.0(6) . . ?
C4_1 C3_1 C2_1 116.8(6) . . ?
C3_1 C4_1 C5_1 120.7(5) . . ?
C6_1 C5_1 C4_1 120.9(5) . . ?
C5_1 C6_1 C1_1 120.4(7) . . ?
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
Zn1 N1 1.9768(10) . ?
Zn1 N2 1.9781(10) . ?
Zn1 N3 1.9970(10) . ?
Zn1 N4 2.0083(10) . ?
N1 C1 1.3289(14) . ?
N1 C6 1.4357(15) . ?
N2 C3 1.3271(15) . ?
N2 C18 1.4389(15) . ?
N3 C30 1.3543(15) . ?
N3 C34 1.3820(14) . ?
N4 C39 1.3518(15) . ?
N4 C35 1.3856(14) . ?
C1 C2 1.4018(17) . ?
C1 C4 1.5148(16) . ?
C2 C3 1.4069(17) . ?
C3 C5 1.5138(17) . ?
C6 C7 1.4063(17) . ?
C6 C11 1.4128(16) . ?
C7 C8 1.3996(19) . ?
C7 C12 1.5237(18) . ?
C8 C9 1.376(2) . ?
C9 C10 1.389(2) . ?
C10 C11 1.3950(18) . ?
C11 C15 1.5195(18) . ?
C12 C14 1.5327(19) . ?
C12 C13 1.5358(19) . ?
C15 C17 1.5329(17) . ?
C15 C16 1.5354(17) . ?
C18 C19 1.4060(18) . ?
C18 C23 1.4082(16) . ?
C19 C20 1.3968(17) . ?
C19 C24 1.5226(17) . ?
C20 C21 1.3863(19) . ?
C21 C22 1.380(2) . ?
C22 C23 1.3969(19) . ?
C23 C27 1.522(2) . ?
C24 C25 1.5289(19) . ?
C24 C26 1.539(2) . ?
C27 C29 1.529(2) . ?
C27 C28 1.534(2) . ?
C30 C31 1.3723(17) . ?
C31 C32 1.4093(19) . ?
C32 C33 1.3640(18) . ?
C33 C34 1.4169(16) . ?
C34 C35 1.4269(16) . ?
C35 C36 1.4199(16) . ?
C36 C37 1.3675(18) . ?
C37 C38 1.4146(18) . ?
C38 C39 1.3683(17) . ?
C1_1 C2_1 1.359(8) . ?
C1_1 C6_1 1.374(8) . ?
C1_1 C7_1 1.485(7) . ?
C2_1 C3_1 1.416(8) . ?
C3_1 C4_1 1.373(8) . ?
C4_1 C5_1 1.380(9) . ?
C5_1 C6_1 1.353(8) . ?
