#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:28:38 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269696 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/79/7707918.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_7707918
loop_
_publ_author_name
'Guo, Yunnan'
'Rotaru, Aurelian'
'Müller-Bunz, Helge'
'Morgan, Grace G.'
'Zhang, Shishen'
'Xue, Shufang'
'Garcia, Yann'
_publ_section_title
;
 Auxiliary alkyl chain modulated spin crossover behaviour of
 [Fe(H₂Bpz₂)₂(Cₙ-bipy)]
 complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12835
_journal_page_last               12842
_journal_paper_doi               10.1039/d1dt01787j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C34 H44 B2 Fe N10 O4'
_chemical_formula_sum            'C34 H44 B2 Fe N10 O4'
_chemical_formula_weight         734.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2021-05-27 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.2920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.2819(3)
_cell_length_b                   14.2215(2)
_cell_length_c                   16.6969(2)
_cell_measurement_reflns_used    11114
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.2280
_cell_measurement_theta_min      2.9350
_cell_volume                     7132.43(15)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21171
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.787
_diffrn_reflns_theta_min         2.942
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53448
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       needle
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7199
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0582
_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)+(0.0928P)²+11.7813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6045
_reflns_number_total             7199
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01787j2.cif
_cod_data_source_block           XSF-SH93-100K
_cod_depositor_comments
'Adding full bibliography for 7707918--7707921.cif.'
_cod_database_code               7707918
_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.
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2.a Secondary CH2 refined with riding coordinates:
 B1(H1A,H1B), B2(H2A,H2B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C25(H25), C26(H26),
  C28(H28)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C34(H34A,H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Fe Fe 0.38308(2) 0.39441(3) 0.48604(3) 0.03034(15) Uani 1 1 d . . . . .
B1 B 0.43085(12) 0.2316(3) 0.3767(2) 0.0394(8) Uani 1 1 d . . . . .
H1A H 0.4572 0.2380 0.4159 0.047 Uiso 1 1 calc R U . . .
H1B H 0.4369 0.1856 0.3366 0.047 Uiso 1 1 calc R U . . .
B2 B 0.29839(12) 0.5014(3) 0.5629(2) 0.0395(8) Uani 1 1 d . . . . .
H2A H 0.3163 0.5581 0.5655 0.047 Uiso 1 1 calc R U . . .
H2B H 0.2705 0.5157 0.5830 0.047 Uiso 1 1 calc R U . . .
C1 C 0.33426(11) 0.2099(2) 0.48619(19) 0.0399(7) Uani 1 1 d . . . . .
H1 H 0.3137 0.2333 0.5181 0.048 Uiso 1 1 calc R U . . .
C2 C 0.33240(13) 0.1215(3) 0.4525(2) 0.0497(8) Uani 1 1 d . . . . .
H2 H 0.3113 0.0749 0.4568 0.060 Uiso 1 1 calc R U . . .
C3 C 0.36885(12) 0.1175(2) 0.4109(2) 0.0458(8) Uani 1 1 d . . . . .
H3 H 0.3770 0.0660 0.3818 0.055 Uiso 1 1 calc R U . . .
C4 C 0.39358(10) 0.4694(2) 0.31992(17) 0.0354(6) Uani 1 1 d . . . . .
H4 H 0.3818 0.5279 0.3302 0.042 Uiso 1 1 calc R U . . .
C5 C 0.40481(11) 0.4406(2) 0.24532(18) 0.0411(7) Uani 1 1 d . . . . .
H5 H 0.4023 0.4746 0.1974 0.049 Uiso 1 1 calc R U . . .
C6 C 0.42035(12) 0.3511(3) 0.25851(19) 0.0442(7) Uani 1 1 d . . . . .
H6 H 0.4306 0.3125 0.2199 0.053 Uiso 1 1 calc R U . . .
C7 C 0.37462(11) 0.3222(2) 0.65514(17) 0.0365(6) Uani 1 1 d . . . . .
H7 H 0.3995 0.2837 0.6571 0.044 Uiso 1 1 calc R U . . .
C8 C 0.34634(11) 0.3271(2) 0.71414(19) 0.0406(7) Uani 1 1 d . . . . .
H8 H 0.3487 0.2939 0.7625 0.049 Uiso 1 1 calc R U . . .
C9 C 0.31438(11) 0.3910(2) 0.6864(2) 0.0409(7) Uani 1 1 d . . . . .
H9 H 0.2905 0.4090 0.7129 0.049 Uiso 1 1 calc R U . . .
C10 C 0.30117(11) 0.3988(2) 0.36221(19) 0.0381(7) Uani 1 1 d . . . . .
H10 H 0.3150 0.3674 0.3234 0.046 Uiso 1 1 calc R U . . .
C11 C 0.25714(11) 0.4268(3) 0.3523(2) 0.0444(7) Uani 1 1 d . . . . .
H11 H 0.2362 0.4189 0.3070 0.053 Uiso 1 1 calc R U . . .
C12 C 0.25126(11) 0.4689(3) 0.4244(2) 0.0436(7) Uani 1 1 d . . . . .
H12 H 0.2249 0.4954 0.4366 0.052 Uiso 1 1 calc R U . . .
C13 C 0.37790(10) 0.6046(2) 0.47313(18) 0.0342(6) Uani 1 1 d . . . . .
H13 H 0.3498 0.5963 0.4444 0.041 Uiso 1 1 calc R U . . .
C14 C 0.39448(10) 0.6955(2) 0.48343(17) 0.0368(6) Uani 1 1 d . . . . .
C15 C 0.43612(10) 0.7087(2) 0.52789(18) 0.0368(6) Uani 1 1 d . . . . .
H15 H 0.4480 0.7687 0.5362 0.044 Uiso 1 1 calc R U . . .
C16 C 0.45929(10) 0.6309(2) 0.55929(17) 0.0351(6) Uani 1 1 d . . . . .
H16 H 0.4871 0.6380 0.5895 0.042 Uiso 1 1 calc R U . . .
C17 C 0.44103(10) 0.5421(2) 0.54576(17) 0.0335(6) Uani 1 1 d . . . . .
C18 C 0.36907(11) 0.7801(2) 0.45020(19) 0.0396(7) Uani 1 1 d . . . . .
C19 C 0.30164(12) 0.8361(2) 0.3801(2) 0.0463(8) Uani 1 1 d . . . . .
H19A H 0.3165 0.8736 0.3432 0.056 Uiso 1 1 calc R U . . .
H19B H 0.2957 0.8757 0.4248 0.056 Uiso 1 1 calc R U . . .
C20 C 0.25895(12) 0.7980(3) 0.3377(2) 0.0491(8) Uani 1 1 d . . . . .
H20A H 0.2655 0.7596 0.2927 0.059 Uiso 1 1 calc R U . . .
H20B H 0.2406 0.8502 0.3158 0.059 Uiso 1 1 calc R U . . .
C21 C 0.23257(14) 0.7396(3) 0.3910(2) 0.0599(10) Uani 1 1 d . . . . .
H21A H 0.2314 0.7726 0.4415 0.072 Uiso 1 1 calc R U . . .
H21B H 0.2480 0.6805 0.4034 0.072 Uiso 1 1 calc R U . . .
C22 C 0.18423(17) 0.7186(4) 0.3514(3) 0.0782(13) Uani 1 1 d . U . . .
H22A H 0.1691 0.6808 0.3879 0.094 Uiso 1 1 calc R U . . .
H22B H 0.1681 0.7773 0.3421 0.094 Uiso 1 1 calc R U . . .
C23 C 0.1841(2) 0.6682(4) 0.2738(3) 0.0849(15) Uani 1 1 d . U . . .
H23A H 0.1957 0.7086 0.2354 0.127 Uiso 1 1 calc R U . . .
H23B H 0.1542 0.6502 0.2537 0.127 Uiso 1 1 calc R U . . .
H23C H 0.2024 0.6130 0.2821 0.127 Uiso 1 1 calc R U . . .
C24 C 0.46395(10) 0.4555(2) 0.57434(17) 0.0337(6) Uani 1 1 d . . . . .
C25 C 0.50241(10) 0.4542(2) 0.62905(18) 0.0373(6) Uani 1 1 d . . . . .
H25 H 0.5153 0.5102 0.6491 0.045 Uiso 1 1 calc R U . . .
C26 C 0.52136(10) 0.3693(2) 0.65342(18) 0.0376(6) Uani 1 1 d . . . . .
H26 H 0.5472 0.3672 0.6901 0.045 Uiso 1 1 calc R U . . .
C27 C 0.50148(10) 0.2871(2) 0.62257(17) 0.0356(6) Uani 1 1 d . . . . .
C28 C 0.46225(10) 0.2929(2) 0.56914(17) 0.0349(6) Uani 1 1 d . . . . .
H28 H 0.4487 0.2375 0.5493 0.042 Uiso 1 1 calc R U . . .
C29 C 0.52142(11) 0.1945(2) 0.64735(18) 0.0394(7) Uani 1 1 d . . . . .
C30 C 0.51438(12) 0.0291(2) 0.6293(2) 0.0459(8) Uani 1 1 d . . . . .
H30A H 0.5200 0.0243 0.6876 0.055 Uiso 1 1 calc R U . . .
H30B H 0.5415 0.0125 0.6073 0.055 Uiso 1 1 calc R U . . .
C31 C 0.47743(12) -0.0365(2) 0.5972(2) 0.0497(8) Uani 1 1 d . . . . .
H31A H 0.4893 -0.0999 0.5986 0.060 Uiso 1 1 calc R U . . .
H31B H 0.4682 -0.0208 0.5410 0.060 Uiso 1 1 calc R U . . .
C32 C 0.43647(12) -0.0361(2) 0.6410(2) 0.0461(8) Uani 1 1 d . . . . .
H32A H 0.4165 -0.0852 0.6181 0.055 Uiso 1 1 calc R U . . .
H32B H 0.4456 -0.0519 0.6972 0.055 Uiso 1 1 calc R U . . .
C33 C 0.41095(12) 0.0558(2) 0.6377(2) 0.0464(8) Uani 1 1 d . . . . .
H33A H 0.4301 0.1043 0.6638 0.056 Uiso 1 1 calc R U . . .
H33B H 0.4031 0.0738 0.5816 0.056 Uiso 1 1 calc R U . . .
C34 C 0.36889(13) 0.0508(3) 0.6779(3) 0.0574(9) Uani 1 1 d . . . . .
H34A H 0.3496 0.0031 0.6522 0.086 Uiso 1 1 calc R U . . .
H34B H 0.3540 0.1105 0.6730 0.086 Uiso 1 1 calc R U . . .
H34C H 0.3764 0.0356 0.7340 0.086 Uiso 1 1 calc R U . . .
N1 N 0.36966(8) 0.25808(17) 0.46699(15) 0.0340(5) Uani 1 1 d . . . . .
N2 N 0.39066(9) 0.19967(18) 0.41905(15) 0.0367(5) Uani 1 1 d . . . . .
N3 N 0.40219(8) 0.40097(17) 0.37455(15) 0.0335(5) Uani 1 1 d . . . . .
N4 N 0.41859(9) 0.32757(19) 0.33566(14) 0.0369(6) Uani 1 1 d . . . . .
N5 N 0.36058(8) 0.38170(17) 0.59461(14) 0.0330(5) Uani 1 1 d . . . . .
N6 N 0.32310(8) 0.42358(18) 0.61423(15) 0.0355(5) Uani 1 1 d . . . . .
N7 N 0.32118(8) 0.42293(18) 0.43524(15) 0.0335(5) Uani 1 1 d . . . . .
N8 N 0.28941(8) 0.46561(18) 0.47398(15) 0.0360(5) Uani 1 1 d . . . . .
N9 N 0.44323(8) 0.37552(17) 0.54510(14) 0.0322(5) Uani 1 1 d . . . . .
N10 N 0.40042(8) 0.52803(17) 0.50264(14) 0.0332(5) Uani 1 1 d . . . . .
O1 O 0.38297(9) 0.85844(17) 0.46009(17) 0.0529(6) Uani 1 1 d . . . . .
O2 O 0.32979(7) 0.75711(15) 0.40994(13) 0.0406(5) Uani 1 1 d . . . . .
O3 O 0.55260(9) 0.18622(18) 0.69976(16) 0.0569(7) Uani 1 1 d . . . . .
O4 O 0.50112(7) 0.12483(15) 0.60580(13) 0.0402(5) 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 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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 Fe N3 88.53(10) . . ?
N1 Fe N5 88.35(10) . . ?
N1 Fe N7 88.19(10) . . ?
N3 Fe N5 176.07(10) . . ?
N7 Fe N3 87.85(10) . . ?
N7 Fe N5 89.66(10) . . ?
N9 Fe N1 95.94(10) . . ?
N9 Fe N3 96.45(10) . . ?
N9 Fe N5 86.26(10) . . ?
N9 Fe N7 174.09(10) . . ?
N9 Fe N10 81.35(10) . . ?
N10 Fe N1 176.12(10) . . ?
N10 Fe N3 89.01(10) . . ?
N10 Fe N5 94.23(10) . . ?
N10 Fe N7 94.72(10) . . ?
N4 B1 N2 107.5(3) . . ?
N6 B2 N8 108.1(3) . . ?
N1 C1 C2 111.1(3) . . ?
C1 C2 C3 104.5(3) . . ?
N2 C3 C2 109.2(3) . . ?
N3 C4 C5 110.3(3) . . ?
C6 C5 C4 104.4(3) . . ?
N4 C6 C5 109.5(3) . . ?
N5 C7 C8 109.7(3) . . ?
C9 C8 C7 105.5(3) . . ?
N6 C9 C8 108.7(3) . . ?
N7 C10 C11 110.8(3) . . ?
C12 C11 C10 104.5(3) . . ?
N8 C12 C11 109.3(3) . . ?
N10 C13 C14 123.3(3) . . ?
C13 C14 C15 118.7(3) . . ?
C13 C14 C18 122.8(3) . . ?
C15 C14 C18 118.5(3) . . ?
C16 C15 C14 118.5(3) . . ?
C15 C16 C17 119.8(3) . . ?
C16 C17 C24 123.4(3) . . ?
N10 C17 C16 122.5(3) . . ?
N10 C17 C24 114.1(3) . . ?
O1 C18 C14 122.9(3) . . ?
O1 C18 O2 125.1(3) . . ?
O2 C18 C14 112.0(3) . . ?
O2 C19 C20 108.4(3) . . ?
C19 C20 C21 114.1(3) . . ?
C20 C21 C22 113.1(4) . . ?
C23 C22 C21 111.2(4) . . ?
C25 C24 C17 123.4(3) . . ?
N9 C24 C17 114.1(3) . . ?
N9 C24 C25 122.4(3) . . ?
C26 C25 C24 119.4(3) . . ?
C25 C26 C27 119.1(3) . . ?
C26 C27 C28 118.9(3) . . ?
C26 C27 C29 120.2(3) . . ?
C28 C27 C29 120.9(3) . . ?
N9 C28 C27 122.6(3) . . ?
O3 C29 C27 122.7(3) . . ?
O3 C29 O4 125.3(3) . . ?
O4 C29 C27 112.0(3) . . ?
O4 C30 C31 108.4(3) . . ?
C30 C31 C32 116.3(3) . . ?
C33 C32 C31 115.4(3) . . ?
C34 C33 C32 113.4(3) . . ?
C1 N1 Fe 127.5(2) . . ?
C1 N1 N2 105.9(2) . . ?
N2 N1 Fe 125.67(19) . . ?
C3 N2 B1 127.9(3) . . ?
C3 N2 N1 109.2(3) . . ?
N1 N2 B1 122.7(2) . . ?
C4 N3 Fe 127.5(2) . . ?
C4 N3 N4 106.6(2) . . ?
N4 N3 Fe 124.79(19) . . ?
C6 N4 B1 127.5(3) . . ?
C6 N4 N3 109.2(3) . . ?
N3 N4 B1 123.2(2) . . ?
C7 N5 Fe 128.2(2) . . ?
C7 N5 N6 106.8(2) . . ?
N6 N5 Fe 124.30(19) . . ?
C9 N6 B2 127.6(3) . . ?
C9 N6 N5 109.2(3) . . ?
N5 N6 B2 123.0(2) . . ?
C10 N7 Fe 128.9(2) . . ?
C10 N7 N8 106.3(2) . . ?
N8 N7 Fe 124.58(19) . . ?
C12 N8 B2 127.7(3) . . ?
C12 N8 N7 109.1(2) . . ?
N7 N8 B2 123.1(2) . . ?
C24 N9 Fe 114.8(2) . . ?
C28 N9 Fe 126.8(2) . . ?
C28 N9 C24 117.6(3) . . ?
C13 N10 Fe 127.8(2) . . ?
C13 N10 C17 117.2(3) . . ?
C17 N10 Fe 114.9(2) . . ?
C18 O2 C19 115.4(3) . . ?
C29 O4 C30 117.8(3) . . ?
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
Fe N1 1.998(2) . ?
Fe N3 2.020(2) . ?
Fe N5 2.024(2) . ?
Fe N7 1.998(2) . ?
Fe N9 1.977(2) . ?
Fe N10 1.982(2) . ?
B1 N2 1.551(4) . ?
B1 N4 1.551(4) . ?
B2 N6 1.535(4) . ?
B2 N8 1.560(4) . ?
C1 C2 1.376(5) . ?
C1 N1 1.345(4) . ?
C2 C3 1.377(5) . ?
C3 N2 1.341(4) . ?
C4 C5 1.394(4) . ?
C4 N3 1.336(4) . ?
C5 C6 1.364(5) . ?
C6 N4 1.339(4) . ?
C7 C8 1.387(4) . ?
C7 N5 1.345(4) . ?
C8 C9 1.365(5) . ?
C9 N6 1.348(4) . ?
C10 C11 1.381(5) . ?
C10 N7 1.336(4) . ?
C11 C12 1.377(5) . ?
C12 N8 1.334(4) . ?
C13 C14 1.389(4) . ?
C13 N10 1.345(4) . ?
C14 C15 1.392(4) . ?
C14 C18 1.497(4) . ?
C15 C16 1.377(4) . ?
C16 C17 1.385(4) . ?
C17 C24 1.464(4) . ?
C17 N10 1.359(4) . ?
C18 O1 1.195(4) . ?
C18 O2 1.331(4) . ?
C19 C20 1.494(5) . ?
C19 O2 1.459(4) . ?
C20 C21 1.517(5) . ?
C21 C22 1.557(6) . ?
C22 C23 1.480(7) . ?
C24 C25 1.386(4) . ?
C24 N9 1.360(4) . ?
C25 C26 1.376(4) . ?
C26 C27 1.384(4) . ?
C27 C28 1.394(4) . ?
C27 C29 1.486(4) . ?
C28 N9 1.347(4) . ?
C29 O3 1.209(4) . ?
C29 O4 1.316(4) . ?
C30 C31 1.502(5) . ?
C30 O4 1.459(4) . ?
C31 C32 1.518(5) . ?
C32 C33 1.516(5) . ?
C33 C34 1.515(5) . ?
N1 N2 1.365(3) . ?
N3 N4 1.356(3) . ?
N5 N6 1.358(3) . ?
N7 N8 1.368(3) . ?
