#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:55:40 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/35/7243587.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_7243587
loop_
_publ_author_name
'Dailey, Maegan'
'Besson, Claire'
_publ_section_title
;
 Selective crystallization of four bis(phthalocyaninato)lanthanoid(iii)
 polymorphs
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7151
_journal_page_last               7161
_journal_paper_doi               10.1039/D1CE00936B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C64 H32 N16 Sm, C H2 Cl2'
_chemical_formula_sum            'C65 H34 Cl2 N16 Sm'
_chemical_formula_weight         1260.33
_chemical_name_common            bis(phthalocyaninato)-samarium
_chemical_name_systematic
(phthalocyaninato)-(phthalocyaninato-radical)-samarium(III)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-09 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.1354(6)
_cell_length_b                   22.9450(6)
_cell_length_c                   7.8933(2)
_cell_measurement_reflns_used    60789
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.719
_cell_measurement_theta_min      4.581
_cell_volume                     5095.7(2)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Istrument Service V6.2.132'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            57449
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         2.291
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2, G. Sheldrick'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       needle
_exptl_crystal_F_000             2528
_exptl_crystal_recrystallization_method 'slow evaporation from DCM'
_exptl_crystal_size_max          1.285
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0310
_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)+(0.0547P)²+22.2793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4429
_reflns_number_total             5346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00936b2.cif
_cod_data_source_block           SmPc2_Pnma
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243585--7243607.cif.
;
_cod_database_code               7243587
_shelx_shelxl_version_number     2018/3
_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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
Sm01 Sm 0.36367(2) 0.750000 0.61375(3) 0.01258(8) Uani 1 2 d S T P . .
Cl1 Cl 0.58620(3) 0.68625(4) 0.31238(13) 0.0328(2) Uani 1 1 d . . . . .
N1 N 0.33552(13) 0.750000 0.3159(5) 0.0132(8) Uani 1 2 d S T P . .
C1 C 0.20682(12) 0.72003(17) -0.0373(4) 0.0240(8) Uani 1 1 d . . . . .
H1 H 0.182501 0.699885 -0.096856 0.029 Uiso 1 1 calc R U . . .
N2 N 0.32530(9) 0.64576(12) 0.2783(3) 0.0149(6) Uani 1 1 d . . . . .
C2 C 0.24177(12) 0.68783(17) 0.0482(4) 0.0210(7) Uani 1 1 d . . . . .
H2 H 0.242136 0.646432 0.046106 0.025 Uiso 1 1 calc R U . . .
N3 N 0.39319(9) 0.66392(12) 0.4600(3) 0.0146(6) Uani 1 1 d . . . . .
C3 C 0.27559(11) 0.71943(15) 0.1355(4) 0.0170(7) Uani 1 1 d . . . . .
N4 N 0.46652(9) 0.64587(12) 0.6142(3) 0.0135(5) Uani 1 1 d . . . . .
C4 C 0.31449(11) 0.70162(14) 0.2486(4) 0.0134(6) Uani 1 1 d . . . . .
N5 N 0.45163(13) 0.750000 0.6027(5) 0.0120(7) Uani 1 2 d S T P . .
C5 C 0.36183(11) 0.62907(14) 0.3747(4) 0.0129(6) Uani 1 1 d . . . . .
N6 N 0.43065(13) 0.750000 1.0171(5) 0.0120(7) Uani 1 2 d S T P . .
C6 C 0.37440(12) 0.56758(15) 0.4012(4) 0.0164(7) Uani 1 1 d . . . . .
C7 C 0.35337(13) 0.51589(16) 0.3506(5) 0.0208(7) Uani 1 1 d . . . . .
H7 H 0.324973 0.515739 0.285500 0.025 Uiso 1 1 calc R U . . .
N7 N 0.37402(9) 0.81103(12) 0.8691(3) 0.0114(5) Uani 1 1 d . . . . .
N8 N 0.33074(9) 0.89731(11) 0.7810(3) 0.0115(5) Uani 1 1 d . . . . .
C8 C 0.37543(14) 0.46404(16) 0.3988(5) 0.0242(8) Uani 1 1 d . . . . .
H8 H 0.361632 0.427864 0.367012 0.029 Uiso 1 1 calc R U . . .
C9 C 0.41754(14) 0.46441(15) 0.4931(5) 0.0250(8) Uani 1 1 d . . . . .
H9 H 0.432266 0.428500 0.522036 0.030 Uiso 1 1 calc R U . . .
N9 N 0.29301(9) 0.81103(11) 0.6650(3) 0.0117(5) Uani 1 1 d . . . . .
C10 C 0.43818(13) 0.51645(15) 0.5453(4) 0.0193(7) Uani 1 1 d . . . . .
H10 H 0.466475 0.516722 0.610914 0.023 Uiso 1 1 calc R U . . .
N10 N 0.23369(12) 0.750000 0.5282(5) 0.0128(8) Uani 1 2 d S T P . .
C12 C 0.42752(11) 0.62902(14) 0.5314(4) 0.0134(6) Uani 1 1 d . . . . .
C11 C 0.41604(11) 0.56794(14) 0.4981(4) 0.0156(7) Uani 1 1 d . . . . .
C14 C 0.52336(11) 0.71936(15) 0.7157(4) 0.0160(7) Uani 1 1 d . . . . .
C13 C 0.47792(11) 0.70154(14) 0.6402(4) 0.0140(6) Uani 1 1 d . . . . .
C15 C 0.56193(12) 0.68811(16) 0.7774(4) 0.0190(7) Uani 1 1 d . . . . .
H15 H 0.562013 0.646708 0.777440 0.023 Uiso 1 1 calc R U . . .
C16 C 0.60033(12) 0.71953(17) 0.8391(5) 0.0238(8) Uani 1 1 d . . . . .
H16 H 0.627164 0.699239 0.882203 0.029 Uiso 1 1 calc R U . . .
C17 C 0.41204(11) 0.80083(14) 0.9723(4) 0.0127(6) Uani 1 1 d . . . . .
C18 C 0.43137(11) 0.85688(14) 1.0305(4) 0.0135(6) Uani 1 1 d . . . . .
C19 C 0.47085(11) 0.87055(15) 1.1285(4) 0.0165(7) Uani 1 1 d . . . . .
H19 H 0.490322 0.841024 1.176448 0.020 Uiso 1 1 calc R U . . .
C20 C 0.48061(12) 0.92930(15) 1.1531(4) 0.0187(7) Uani 1 1 d . . . . .
H20 H 0.507688 0.940184 1.217684 0.022 Uiso 1 1 calc R U . . .
C21 C 0.45153(12) 0.97265(15) 1.0853(4) 0.0189(7) Uani 1 1 d . . . . .
H21 H 0.459058 1.012411 1.105418 0.023 Uiso 1 1 calc R U . . .
C22 C 0.41179(11) 0.95884(14) 0.9889(4) 0.0155(7) Uani 1 1 d . . . . .
H22 H 0.391945 0.988402 0.943114 0.019 Uiso 1 1 calc R U . . .
C23 C 0.40214(11) 0.90019(14) 0.9619(4) 0.0129(6) Uani 1 1 d . . . . .
C24 C 0.36574(11) 0.86970(13) 0.8634(4) 0.0112(6) Uani 1 1 d . . . . .
C25 C 0.29717(11) 0.86981(13) 0.6918(4) 0.0120(6) Uani 1 1 d . . . . .
C26 C 0.25824(11) 0.90032(14) 0.6053(4) 0.0136(6) Uani 1 1 d . . . . .
C27 C 0.24887(11) 0.95894(15) 0.5797(4) 0.0162(7) Uani 1 1 d . . . . .
H27 H 0.267533 0.988270 0.632551 0.019 Uiso 1 1 calc R U . . .
C28 C 0.21102(12) 0.97333(15) 0.4733(4) 0.0186(7) Uani 1 1 d . . . . .
H28 H 0.203573 1.013140 0.453538 0.022 Uiso 1 1 calc R U . . .
C29 C 0.18373(12) 0.92948(16) 0.3950(4) 0.0189(7) Uani 1 1 d . . . . .
H29 H 0.158539 0.940344 0.321346 0.023 Uiso 1 1 calc R U . . .
C30 C 0.19276(11) 0.87071(15) 0.4228(4) 0.0166(7) Uani 1 1 d . . . . .
H30 H 0.173973 0.841205 0.371414 0.020 Uiso 1 1 calc R U . . .
C31 C 0.23055(11) 0.85700(14) 0.5294(4) 0.0145(6) Uani 1 1 d . . . . .
C32 C 0.25236(11) 0.80129(14) 0.5740(4) 0.0125(6) Uani 1 1 d . . . . .
C33 C 0.55341(17) 0.750000 0.2650(7) 0.0238(11) Uani 1 2 d S T P . .
H33A H 0.544928 0.750000 0.143235 0.029 Uiso 1 2 calc R U P . .
H33B H 0.523535 0.750001 0.331258 0.029 Uiso 1 2 calc R U P . .
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N3 Sm01 N3 106.65(13) 7_575 . ?
N3 Sm01 N9 84.11(9) 7_575 . ?
N3 Sm01 N9 143.95(9) . . ?
N3 Sm01 N9 143.95(9) 7_575 7_575 ?
N3 Sm01 N9 84.11(9) . 7_575 ?
N9 Sm01 N9 69.23(12) . 7_575 ?
N3 Sm01 N7 84.72(9) 7_575 . ?
N3 Sm01 N7 144.75(9) . . ?
N9 Sm01 N7 68.86(9) . . ?
N9 Sm01 N7 106.44(9) 7_575 . ?
N3 Sm01 N7 144.75(9) 7_575 7_575 ?
N3 Sm01 N7 84.71(9) . 7_575 ?
N9 Sm01 N7 106.44(9) . 7_575 ?
N9 Sm01 N7 68.86(9) 7_575 7_575 ?
N7 Sm01 N7 69.02(12) . 7_575 ?
N3 Sm01 N5 69.24(8) 7_575 . ?
N3 Sm01 N5 69.24(8) . . ?
N9 Sm01 N5 144.27(6) . . ?
N9 Sm01 N5 144.27(6) 7_575 . ?
N7 Sm01 N5 84.90(9) . . ?
N7 Sm01 N5 84.90(9) 7_575 . ?
N3 Sm01 N1 68.93(8) 7_575 . ?
N3 Sm01 N1 68.94(8) . . ?
N9 Sm01 N1 84.15(9) . . ?
N9 Sm01 N1 84.15(9) 7_575 . ?
N7 Sm01 N1 144.15(6) . . ?
N7 Sm01 N1 144.15(6) 7_575 . ?
N5 Sm01 N1 106.59(12) . . ?
C4 N1 C4 108.8(4) . 7_575 ?
C4 N1 Sm01 120.5(2) . . ?
C4 N1 Sm01 120.5(2) 7_575 . ?
C1 C1 C2 121.8(2) 7_575 . ?
C1 C1 H1 119.1 7_575 . ?
C2 C1 H1 119.1 . . ?
C5 N2 C4 123.3(3) . . ?
C3 C2 C1 116.5(3) . . ?
C3 C2 H2 121.7 . . ?
C1 C2 H2 121.7 . . ?
C5 N3 C12 108.3(3) . . ?
C5 N3 Sm01 119.59(19) . . ?
C12 N3 Sm01 120.1(2) . . ?
C2 C3 C3 121.7(2) . 7_575 ?
C2 C3 C4 132.1(3) . . ?
C3 C3 C4 106.13(19) 7_575 . ?
C13 N4 C12 123.4(3) . . ?
N2 C4 N1 127.8(3) . . ?
N2 C4 C3 122.8(3) . . ?
N1 C4 C3 109.4(3) . . ?
C13 N5 C13 108.7(4) . 7_575 ?
C13 N5 Sm01 122.18(19) . . ?
C13 N5 Sm01 122.18(19) 7_575 . ?
N2 C5 N3 127.6(3) . . ?
N2 C5 C6 122.8(3) . . ?
N3 C5 C6 109.6(3) . . ?
C17 N6 C17 123.1(4) . 7_575 ?
C7 C6 C11 121.4(3) . . ?
C7 C6 C5 132.7(3) . . ?
C11 C6 C5 105.9(3) . . ?
C6 C7 C8 117.5(3) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
C17 N7 C24 108.8(3) . . ?
C17 N7 Sm01 118.8(2) . . ?
C24 N7 Sm01 120.7(2) . . ?
C25 N8 C24 123.5(3) . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C32 N9 C25 108.2(3) . . ?
C32 N9 Sm01 119.7(2) . . ?
C25 N9 Sm01 121.0(2) . . ?
C11 C10 C9 117.7(3) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C32 N10 C32 123.1(4) 7_575 . ?
N4 C12 N3 127.6(3) . . ?
N4 C12 C11 123.2(3) . . ?
N3 C12 C11 109.2(3) . . ?
C10 C11 C6 121.2(3) . . ?
C10 C11 C12 132.0(3) . . ?
C6 C11 C12 106.8(3) . . ?
C15 C14 C14 121.1(2) . 7_575 ?
C15 C14 C13 132.7(3) . . ?
C14 C14 C13 106.17(19) 7_575 . ?
N4 C13 N5 128.0(3) . . ?
N4 C13 C14 122.6(3) . . ?
N5 C13 C14 109.4(3) . . ?
C16 C15 C14 117.6(3) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C15 C16 C16 121.3(2) . 7_575 ?
C15 C16 H16 119.3 . . ?
C16 C16 H16 119.3 7_575 . ?
N6 C17 N7 128.3(3) . . ?
N6 C17 C18 122.7(3) . . ?
N7 C17 C18 109.1(3) . . ?
C19 C18 C23 121.7(3) . . ?
C19 C18 C17 131.9(3) . . ?
C23 C18 C17 106.4(3) . . ?
C18 C19 C20 117.1(3) . . ?
C18 C19 H19 121.5 . . ?
C20 C19 H19 121.5 . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 117.5(3) . . ?
C21 C22 H22 121.2 . . ?
C23 C22 H22 121.2 . . ?
C22 C23 C18 120.9(3) . . ?
C22 C23 C24 132.9(3) . . ?
C18 C23 C24 106.1(3) . . ?
N8 C24 N7 127.4(3) . . ?
N8 C24 C23 123.1(3) . . ?
N7 C24 C23 109.5(3) . . ?
N8 C25 N9 127.3(3) . . ?
N8 C25 C26 123.2(3) . . ?
N9 C25 C26 109.5(3) . . ?
C27 C26 C31 121.5(3) . . ?
C27 C26 C25 132.3(3) . . ?
C31 C26 C25 106.0(3) . . ?
C26 C27 C28 117.6(3) . . ?
C26 C27 H27 121.2 . . ?
C28 C27 H27 121.2 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 117.0(3) . . ?
C29 C30 H30 121.5 . . ?
C31 C30 H30 121.5 . . ?
C30 C31 C26 121.6(3) . . ?
C30 C31 C32 131.6(3) . . ?
C26 C31 C32 106.6(3) . . ?
N10 C32 N9 127.8(3) . . ?
N10 C32 C31 122.6(3) . . ?
N9 C32 C31 109.5(3) . . ?
Cl1 C33 Cl1 111.5(3) 7_575 . ?
Cl1 C33 H33A 109.3 7_575 . ?
Cl1 C33 H33A 109.3 . . ?
Cl1 C33 H33B 109.3 7_575 . ?
Cl1 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
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
Sm01 N3 2.463(3) 7_575 ?
Sm01 N3 2.463(3) . ?
Sm01 N9 2.465(3) . ?
Sm01 N9 2.465(3) 7_575 ?
Sm01 N7 2.472(3) . ?
Sm01 N7 2.472(3) 7_575 ?
Sm01 N5 2.476(4) . ?
Sm01 N1 2.481(4) . ?
Cl1 C33 1.770(3) . ?
N1 C4 1.365(4) . ?
N1 C4 1.365(4) 7_575 ?
C1 C1 1.375(8) 7_575 ?
C1 C2 1.403(5) . ?
C1 H1 0.9500 . ?
N2 C5 1.335(4) . ?
N2 C4 1.338(4) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
N3 C5 1.368(4) . ?
N3 C12 1.375(4) . ?
C3 C3 1.403(7) 7_575 ?
C3 C4 1.471(4) . ?
N4 C13 1.333(4) . ?
N4 C12 1.334(4) . ?
N5 C13 1.368(4) . ?
N5 C13 1.368(4) 7_575 ?
C5 C6 1.469(5) . ?
N6 C17 1.326(4) . ?
N6 C17 1.326(4) 7_575 ?
C6 C7 1.384(5) . ?
C6 C11 1.399(5) . ?
C7 C8 1.395(5) . ?
C7 H7 0.9500 . ?
N7 C17 1.365(4) . ?
N7 C24 1.367(4) . ?
N8 C25 1.336(4) . ?
N8 C24 1.339(4) . ?
C8 C9 1.400(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(5) . ?
C9 H9 0.9500 . ?
N9 C32 1.369(4) . ?
N9 C25 1.370(4) . ?
C10 C11 1.386(5) . ?
C10 H10 0.9500 . ?
N10 C32 1.339(4) 7_575 ?
N10 C32 1.339(4) . ?
C12 C11 1.462(4) . ?
C14 C15 1.389(5) . ?
C14 C14 1.406(7) 7_575 ?
C14 C13 1.468(4) . ?
C15 C16 1.387(5) . ?
C15 H15 0.9500 . ?
C16 C16 1.398(8) 7_575 ?
C16 H16 0.9500 . ?
C17 C18 1.470(4) . ?
C18 C19 1.389(5) . ?
C18 C23 1.399(4) . ?
C19 C20 1.389(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.464(4) . ?
C25 C26 1.468(4) . ?
C26 C27 1.386(5) . ?
C26 C31 1.398(5) . ?
C27 C28 1.396(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.409(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.461(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
