#------------------------------------------------------------------------------
#$Date: 2020-03-24 01:23:46 +0200 (Tue, 24 Mar 2020) $
#$Revision: 249623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/35/4003509.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_4003509
loop_
_publ_author_name
'Pfrunder, Michael C.'
'Whittaker, Jacob J.'
'Parsons, Simon'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'Moggach, Stephen A.'
'Sharma, Neeraj'
'Micallef, Aaron S.'
'Clegg, Jack K.'
'McMurtrie, John C.'
_publ_section_title
;
 Controlling Spin Switching with Anionic Supramolecular Frameworks
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c00375
_journal_year                    2020
_chemical_formula_moiety         'C6 F3 I3.57, 1.43(I), C30 H22 Co N6'
_chemical_formula_sum            'C36 H22 Co F3 I5 N6'
_chemical_formula_weight         1289.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.431(11)
_cell_length_b                   13.831(3)
_cell_length_c                   22.900(14)
_cell_measurement_reflns_used    1432
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      17.223
_cell_measurement_theta_min      3.077
_cell_volume                     6154(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.5
_diffrn_measured_fraction_theta_full 0.770
_diffrn_measured_fraction_theta_max 0.770
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2468
_diffrn_reflns_av_unetI/netI     0.1799
_diffrn_reflns_Laue_measured_fraction_full 0.770
_diffrn_reflns_Laue_measured_fraction_max 0.770
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6141
_diffrn_reflns_point_group_measured_fraction_full 0.770
_diffrn_reflns_point_group_measured_fraction_max 0.770
_diffrn_reflns_theta_full        17.223
_diffrn_reflns_theta_max         17.223
_diffrn_reflns_theta_min         3.077
_exptl_absorpt_coefficient_mu    5.636
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   20.814
_exptl_transmission_factor_min   3.033
_refine_diff_density_max         3.021
_refine_diff_density_min         -2.706
_refine_diff_density_rms         0.650
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         1432
_refine_ls_number_restraints     802
_refine_ls_restrained_S_all      0.712
_refine_ls_R_factor_all          0.2410
_refine_ls_R_factor_gt           0.1513
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.6000P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3951
_refine_ls_wR_factor_ref         0.5534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                811
_reflns_number_total             1432
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            AllHPCIFs.cif
_cod_data_source_block           cotpy_4gpatrans
_cod_database_code               4003509
_shelx_shelxl_version_number     2014/7
_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.
;
_exptl_absorpt_special_details   'CrysAlis, (Oxford Diffraction, 2002)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.025
Uanis(C28) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.005
Uanis(C20) = Uanis(N4) = Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19)
Uanis(N2) = Uanis(C9) = Uanis(C8) = Uanis(C7)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C18(H18), C17(H17),
 C16(H16), C19(H19), C15(H15), C14(H14), C13(H13), C12(H12), C27(H27), C28(H28),
  C29(H29), C30(H30), C22(H22), C23(H23), C24(H24)
4.b Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), N2(C6,C7,C8,C9,C10), C18(C17,C16,N4,C20,C19), C35(C36,C31,
 C32,C33,C34), C11(N3,C15,C14,C13,C12), N6(C26,C27,C28,C29,C30), C25(N5,C21,C22,
 C23,C24)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.5143(4) 0.6131(5) 0.2236(3) 0.062(4) Uani 1 1 d . U . . .
I5 I 0.4296(10) 0.4865(14) 0.139(4) 0.069(9) Uiso 0.57(16) 1 d . U P A 1
I3 I 0.7253(4) 0.8282(5) 0.3687(4) 0.066(4) Uani 1 1 d . U . . .
I4 I 0.4033(4) 0.5850(5) 0.6051(4) 0.062(3) Uani 1 1 d . U . . .
Co1 Co 0.2436(8) 0.1877(9) 0.3690(6) 0.052(4) Uani 1 1 d . U . . .
F1 F 0.451(3) 0.604(4) 0.350(3) 0.069(14) Uani 1 1 d . U . . .
F2 F 0.644(3) 0.743(4) 0.257(3) 0.069(14) Uani 1 1 d . U . . .
F3 F 0.622(3) 0.751(4) 0.464(2) 0.066(13) Uani 1 1 d . U . . .
N1 N 0.215(3) 0.053(3) 0.418(2) 0.049(8) Uani 1 1 d . U . . .
C1 C 0.154(3) 0.000(4) 0.424(3) 0.047(13) Uani 1 1 d G U . . .
H1 H 0.1195 0.0062 0.3959 0.056 Uiso 1 1 calc R . . . .
C2 C 0.145(3) -0.060(4) 0.471(3) 0.051(14) Uani 1 1 d G U . . .
H2 H 0.1042 -0.0954 0.4754 0.061 Uiso 1 1 calc R . . . .
C3 C 0.196(3) -0.069(4) 0.513(2) 0.061(15) Uani 1 1 d G U . . .
H3 H 0.1902 -0.1100 0.5451 0.073 Uiso 1 1 calc R . . . .
C4 C 0.257(3) -0.017(5) 0.507(3) 0.061(15) Uani 1 1 d G U . . .
H4 H 0.2916 -0.0230 0.5352 0.073 Uiso 1 1 calc R . . . .
C5 C 0.266(2) 0.044(4) 0.460(3) 0.051(11) Uani 1 1 d G U . . .
N2 N 0.327(3) 0.160(4) 0.409(3) 0.053(6) Uani 1 1 d . U . . .
C6 C 0.328(3) 0.089(4) 0.452(3) 0.049(11) Uani 1 1 d G U . . .
C7 C 0.389(3) 0.066(4) 0.480(3) 0.053(6) Uani 1 1 d G U . . .
H7 H 0.3901 0.0187 0.5084 0.063 Uiso 1 1 calc R . . . .
C8 C 0.450(3) 0.115(5) 0.465(3) 0.053(6) Uani 1 1 d G U . . .
H8 H 0.4906 0.0996 0.4838 0.063 Uiso 1 1 calc R . . . .
C9 C 0.448(3) 0.186(4) 0.422(3) 0.053(6) Uani 1 1 d G U . . .
H9 H 0.4887 0.2184 0.4123 0.063 Uiso 1 1 calc R . . . .
C10 C 0.387(3) 0.209(4) 0.394(3) 0.048(11) Uani 1 1 d G U . . .
C18 C 0.111(3) 0.342(4) 0.513(3) 0.049(6) Uani 1 1 d . U . . .
H18 H 0.0821 0.3701 0.5405 0.059 Uiso 1 1 calc R . . . .
C17 C 0.168(3) 0.290(4) 0.531(2) 0.049(6) Uani 1 1 d G U . . .
H17 H 0.1783 0.2839 0.5703 0.059 Uiso 1 1 calc R . . . .
C16 C 0.211(2) 0.248(4) 0.489(3) 0.049(6) Uani 1 1 d G U . . .
H16 H 0.2500 0.2135 0.5014 0.059 Uiso 1 1 calc R . . . .
N4 N 0.197(3) 0.257(4) 0.430(3) 0.049(6) Uani 1 1 d G U . . .
C20 C 0.139(3) 0.309(4) 0.412(2) 0.049(6) Uani 1 1 d G U . . .
C19 C 0.096(3) 0.351(4) 0.454(3) 0.049(6) Uani 1 1 d G U . . .
H19 H 0.0576 0.3859 0.4418 0.059 Uiso 1 1 calc R . . . .
I1 I 0.4778(4) 0.6348(5) 0.4821(4) 0.059(3) Uani 1 1 d . U . B 1
C35 C 0.633(3) 0.756(4) 0.366(4) 0.063(14) Uani 1 1 d . U . . .
C36 C 0.596(4) 0.733(5) 0.416(3) 0.062(13) Uani 1 1 d G U . . .
C31 C 0.536(4) 0.679(5) 0.412(3) 0.061(13) Uani 1 1 d G U . . .
C32 C 0.513(3) 0.648(5) 0.357(4) 0.062(9) Uani 1 1 d G U . . .
C33 C 0.550(4) 0.672(5) 0.307(3) 0.052(12) Uani 1 1 d G U . . .
C34 C 0.610(4) 0.726(5) 0.311(3) 0.057(13) Uani 1 1 d G U . . .
C11 C 0.372(3) 0.288(4) 0.356(3) 0.047(11) Uani 1 1 d . U . . .
N3 N 0.305(3) 0.301(4) 0.336(3) 0.054(8) Uani 1 1 d G U . . .
C15 C 0.291(3) 0.372(4) 0.295(3) 0.055(14) Uani 1 1 d G U . . .
H15 H 0.2463 0.3815 0.2819 0.065 Uiso 1 1 calc R . . . .
C14 C 0.344(3) 0.430(4) 0.274(3) 0.055(15) Uani 1 1 d G U . . .
H14 H 0.3346 0.4776 0.2460 0.066 Uiso 1 1 calc R . . . .
C13 C 0.411(3) 0.416(4) 0.293(3) 0.057(15) Uani 1 1 d G U . . .
H13 H 0.4464 0.4550 0.2789 0.069 Uiso 1 1 calc R . . . .
C12 C 0.425(3) 0.345(5) 0.334(3) 0.050(14) Uani 1 1 d G U . . .
H12 H 0.4699 0.3362 0.3476 0.059 Uiso 1 1 calc R . . . .
N6 N 0.261(3) 0.122(4) 0.298(2) 0.051(7) Uani 1 1 d . U . . .
C26 C 0.218(3) 0.157(4) 0.254(3) 0.047(11) Uani 1 1 d G U . . .
C27 C 0.226(3) 0.123(4) 0.197(3) 0.041(13) Uani 1 1 d G U . . .
H27 H 0.1981 0.1465 0.1676 0.050 Uiso 1 1 calc R . . . .
C28 C 0.276(3) 0.055(4) 0.185(2) 0.050(11) Uani 1 1 d G U . . .
H28 H 0.2818 0.0319 0.1467 0.060 Uiso 1 1 calc R . . . .
C29 C 0.319(3) 0.020(4) 0.229(3) 0.053(14) Uani 1 1 d G U . . .
H29 H 0.3522 -0.0262 0.2206 0.064 Uiso 1 1 calc R . . . .
C30 C 0.311(3) 0.053(4) 0.286(2) 0.052(13) Uani 1 1 d G U . . .
H30 H 0.3390 0.0302 0.3154 0.062 Uiso 1 1 calc R . . . .
C25 C 0.168(3) 0.214(4) 0.263(3) 0.056(11) Uani 1 1 d . U . . .
N5 N 0.173(3) 0.229(4) 0.323(3) 0.052(7) Uani 1 1 d G U . . .
C21 C 0.131(3) 0.298(4) 0.350(2) 0.050(10) Uani 1 1 d G U . . .
C22 C 0.085(3) 0.351(4) 0.318(3) 0.044(13) Uani 1 1 d G U . . .
H22 H 0.0568 0.3968 0.3360 0.053 Uiso 1 1 calc R . . . .
C23 C 0.079(3) 0.336(4) 0.258(3) 0.056(15) Uani 1 1 d G U . . .
H23 H 0.0480 0.3720 0.2361 0.067 Uiso 1 1 calc R . . . .
C24 C 0.121(3) 0.268(5) 0.231(2) 0.055(14) Uani 1 1 d G U . . .
H24 H 0.1173 0.2579 0.1907 0.066 Uiso 1 1 calc R . . . .
I5A I 0.4318(9) 0.4884(13) 0.118(3) 0.033(15) Uiso 0.43(16) 1 d . U P A 2
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
N2 Co1 N1 79(3) . . ?
N2 Co1 N4 99(3) . . ?
N2 Co1 N3 81(3) . . ?
N2 Co1 N6 100(3) . . ?
N4 Co1 N1 86(2) . . ?
N4 Co1 N3 99(2) . . ?
N3 Co1 N1 159(3) . . ?
N6 Co1 N1 94(2) . . ?
N6 Co1 N4 161(3) . . ?
N6 Co1 N3 87(2) . . ?
N5 Co1 N1 111(3) . . ?
N5 Co1 N2 170(3) . . ?
N5 Co1 N4 85(3) . . ?
N5 Co1 N3 89(3) . . ?
N5 Co1 N6 78(3) . . ?
C1 N1 Co1 134(3) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Co1 104(3) . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 N1 120.0 . . ?
C6 C5 N1 120(5) . . ?
C6 C5 C4 120(5) . . ?
C6 N2 Co1 120(4) . . ?
C6 N2 C10 120.0 . . ?
C10 N2 Co1 120(4) . . ?
C5 C6 N2 114(5) . . ?
C5 C6 C7 126(5) . . ?
N2 C6 C7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C11 110(5) . . ?
C9 C10 N2 120.0 . . ?
C9 C10 C11 129(5) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 N4 120.0 . . ?
N4 C16 H16 120.0 . . ?
C16 N4 Co1 124(4) . . ?
C20 N4 Co1 115(4) . . ?
C20 N4 C16 120.0 . . ?
N4 C20 C19 120.0 . . ?
N4 C20 C21 109(5) . . ?
C19 C20 C21 131(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C36 C35 I3 123(5) . . ?
C36 C35 C34 120.0 . . ?
C34 C35 I3 117(5) . . ?
F3 C36 C35 119(7) . . ?
F3 C36 C31 121(7) . . ?
C35 C36 C31 120.0 . . ?
C36 C31 I1 124(5) . . ?
C32 C31 I1 116(5) . . ?
C32 C31 C36 120.0 . . ?
F1 C32 C31 122(6) . . ?
F1 C32 C33 117(6) . . ?
C31 C32 C33 120.0 . . ?
C32 C33 I2 118(4) . . ?
C34 C33 I2 122(4) . . ?
C34 C33 C32 120.0 . . ?
C35 C34 F2 125(6) . . ?
C33 C34 F2 115(6) . . ?
C33 C34 C35 120.0 . . ?
N3 C11 C10 119(5) . . ?
N3 C11 C12 120.0 . . ?
C12 C11 C10 120(5) . . ?
C11 N3 Co1 108(3) . . ?
C15 N3 Co1 131(3) . . ?
C15 N3 C11 120.0 . . ?
N3 C15 H15 120.0 . . ?
N3 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C26 N6 Co1 111(3) . . ?
C26 N6 C30 120.0 . . ?
C30 N6 Co1 129(3) . . ?
C27 C26 N6 120.0 . . ?
C25 C26 N6 123(5) . . ?
C25 C26 C27 117(5) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
N6 C30 H30 120.0 . . ?
C29 C30 N6 120.0 . . ?
C29 C30 H30 120.0 . . ?
C26 C25 N5 102(5) . . ?
C26 C25 C24 138(5) . . ?
N5 C25 C24 120.0 . . ?
C25 N5 Co1 125(4) . . ?
C25 N5 C21 120.0 . . ?
C21 N5 Co1 113(4) . . ?
N5 C21 C20 117(5) . . ?
N5 C21 C22 120.0 . . ?
C22 C21 C20 123(5) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
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
I2 C33 2.19(5) . ?
I3 C35 2.05(5) . ?
Co1 N1 2.25(4) . ?
Co1 N2 1.90(5) . ?
Co1 N4 1.93(5) . ?
Co1 N3 2.11(5) . ?
Co1 N6 1.89(5) . ?
Co1 N5 1.82(5) . ?
F1 C32 1.36(7) . ?
F2 C34 1.43(7) . ?
F3 C36 1.23(7) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 H1 0.9300 . ?
C1 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 C6 1.36(6) . ?
N2 C6 1.3900 . ?
N2 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 C11 1.43(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C18 C19 1.3900 . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 N4 1.3900 . ?
N4 C20 1.3900 . ?
C20 C19 1.3900 . ?
C20 C21 1.44(7) . ?
C19 H19 0.9300 . ?
I1 C31 2.07(5) . ?
C35 C36 1.3900 . ?
C35 C34 1.3900 . ?
C36 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C11 N3 1.3900 . ?
C11 C12 1.3900 . ?
N3 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
N6 C26 1.3900 . ?
N6 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 C25 1.29(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C25 N5 1.3900 . ?
C25 C24 1.3900 . ?
N5 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
