#------------------------------------------------------------------------------
#$Date: 2021-09-18 02:06:32 +0300 (Sat, 18 Sep 2021) $
#$Revision: 269196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708326.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_7708326
loop_
_publ_author_name
'Li, Gao-Peng'
'Zhu, Huihui'
'Hao, Pengfei'
'Shen, Junju'
'Fu, Yunlong'
_publ_section_title
;
 The modulation effect of carboxylic acid ligands on the electron transfer
 photochromism of naphthalene diimide-derived coordination polymers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02358F
_journal_year                    2021
_chemical_formula_moiety         'C56 H28 Cd N9 O15'
_chemical_formula_sum            'C56 H28 Cd N9 O15'
_chemical_formula_weight         1179.27
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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     dual
_audit_creation_date             2020-12-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-07-12 deposited with the CCDC.	2021-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                87.319(2)
_cell_angle_beta                 84.683(2)
_cell_angle_gamma                70.671(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1715(7)
_cell_length_b                   13.7543(10)
_cell_length_c                   18.1085(13)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.37
_cell_volume                     2380.0(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43793
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_min         2.327
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       block
_exptl_crystal_F_000             1190
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         11777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0319P)²+1.1296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9948
_reflns_number_total             11777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02358f2.cif
_cod_data_source_block           2
_cod_database_code               7708326
_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. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C39(H39), C17(H17), C38(H38), C11(H11), C37(H37), C16(H16), C55(H55),
 C47(H47), C25(H25), C35(H35), C54(H54), C48(H48), C5(H5), C12(H12), C29(H29),
 C36(H36), C27(H27), C41(H41), C26(H26), C21(H21), C3(H3), C1(H1), C2(H2),
 C52(H52), C23(H23), C51(H51), C22(H22), C24(H24)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Cd1 Cd 0.00755(2) 0.53357(2) 0.77623(2) 0.03242(5) Uani 1 1 d . . . . .
O8 O -0.27368(16) 0.69040(11) 0.45977(9) 0.0476(4) Uani 1 1 d . . . . .
O5 O 0.06622(16) 0.11643(12) 0.98955(10) 0.0503(4) Uani 1 1 d . . . . .
O4 O 1.16936(17) -0.11012(12) 0.79229(9) 0.0493(4) Uani 1 1 d . . . . .
O3 O 1.14024(17) -0.01939(13) 0.54902(9) 0.0538(4) Uani 1 1 d . . . . .
O7 O -0.14169(16) 0.88352(11) 0.61637(9) 0.0474(4) Uani 1 1 d . . . . .
O10 O -0.06833(16) 0.70692(12) 0.81671(11) 0.0542(4) Uani 1 1 d . . . . .
O6 O 0.33605(18) 0.32162(11) 0.98954(11) 0.0604(5) Uani 1 1 d . . . . .
O14 O 0.14715(16) 0.35335(12) 0.73613(9) 0.0481(4) Uani 1 1 d . . . . .
O1 O 0.64108(18) 0.35856(13) 0.88466(9) 0.0557(4) Uani 1 1 d . . . . .
O9 O -0.23226(16) 0.64459(11) 0.79526(10) 0.0481(4) Uani 1 1 d . . . . .
N8 N -0.20302(16) 0.78813(12) 0.53494(9) 0.0316(3) Uani 1 1 d . . . . .
O15 O 0.0752(2) 0.25771(13) 0.67042(11) 0.0631(5) Uani 1 1 d . . . . .
N5 N -0.01529(18) 0.44553(12) 0.88543(10) 0.0372(4) Uani 1 1 d . . . . .
N3 N 1.14966(17) -0.06738(13) 0.67038(10) 0.0367(4) Uani 1 1 d . . . . .
N1 N 0.23039(16) 0.54509(12) 0.79052(10) 0.0350(4) Uani 1 1 d . . . . .
N2 N 0.59873(16) 0.38583(12) 0.76313(10) 0.0360(4) Uani 1 1 d . . . . .
N7 N 0.01456(17) 0.58319(12) 0.65119(10) 0.0355(4) Uani 1 1 d . . . . .
N6 N 0.20281(18) 0.21863(12) 0.98331(9) 0.0363(4) Uani 1 1 d . . . . .
O2 O 0.5558(2) 0.41429(14) 0.64209(10) 0.0663(5) Uani 1 1 d . . . . .
N9 N 0.0498(2) 0.33691(13) 0.70531(10) 0.0404(4) Uani 1 1 d . . . . .
O13 O -0.06836(17) 0.40311(12) 0.71113(11) 0.0590(5) Uani 1 1 d . . . . .
C14 C 0.92693(19) 0.11194(14) 0.70751(11) 0.0300(4) Uani 1 1 d . . . . .
C9 C 0.81680(19) 0.20365(14) 0.72643(11) 0.0304(4) Uani 1 1 d . . . . .
C39 C 0.0148(2) 0.64661(15) 0.50343(12) 0.0378(5) Uani 1 1 d . . . . .
H39 H 0.0152 0.6681 0.4540 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9647(2) 0.08746(15) 0.63238(11) 0.0334(4) Uani 1 1 d . . . . .
C8 C 0.7419(2) 0.26476(14) 0.66927(11) 0.0337(4) Uani 1 1 d . . . . .
C17 C 0.7775(2) 0.23699(16) 0.59687(12) 0.0390(5) Uani 1 1 d . . . . .
H17 H 0.7258 0.2767 0.5599 0.047 Uiso 1 1 calc R U . . .
C45 C -0.44000(19) 0.95755(13) 0.50672(10) 0.0292(4) Uani 1 1 d . . . . .
C10 C 0.78801(19) 0.23374(15) 0.80097(11) 0.0324(4) Uani 1 1 d . . . . .
C38 C 0.1198(2) 0.56155(16) 0.52751(13) 0.0416(5) Uani 1 1 d . . . . .
H38 H 0.1917 0.5238 0.4941 0.050 Uiso 1 1 calc R U . . .
C13 C 0.99998(19) 0.04957(14) 0.76460(11) 0.0322(4) Uani 1 1 d . . . . .
C46 C -0.35367(19) 0.96556(14) 0.56131(11) 0.0306(4) Uani 1 1 d . . . . .
C18 C 1.0893(2) -0.00190(16) 0.61202(12) 0.0376(5) Uani 1 1 d . . . . .
C34 C 0.3092(2) 0.03139(15) 0.99459(11) 0.0349(4) Uani 1 1 d . . . . .
C40 C -0.09007(19) 0.69840(14) 0.55472(11) 0.0321(4) Uani 1 1 d . . . . .
C11 C 0.8653(2) 0.17409(16) 0.85481(12) 0.0377(5) Uani 1 1 d . . . . .
H11 H 0.8484 0.1960 0.9036 0.045 Uiso 1 1 calc R U . . .
C37 C 0.1169(2) 0.53338(15) 0.60132(12) 0.0392(5) Uani 1 1 d . . . . .
H37 H 0.1894 0.4772 0.6172 0.047 Uiso 1 1 calc R U . . .
C49 C -0.1931(2) 0.71812(15) 0.80927(12) 0.0366(4) Uani 1 1 d . . . . .
C16 C 0.8916(2) 0.14904(16) 0.57794(12) 0.0399(5) Uani 1 1 d . . . . .
H16 H 0.9178 0.1323 0.5283 0.048 Uiso 1 1 calc R U . . .
C30 C 0.1822(2) 0.12288(15) 0.98947(11) 0.0366(5) Uani 1 1 d . . . . .
C55 C -0.2489(2) 0.90943(16) 0.81524(13) 0.0426(5) Uani 1 1 d . . . . .
H55 H -0.1553 0.8987 0.8213 0.051 Uiso 1 1 calc R U . . .
C47 C -0.3868(2) 1.05371(15) 0.60116(11) 0.0365(4) Uani 1 1 d . . . . .
H47 H -0.3308 1.0574 0.6380 0.044 Uiso 1 1 calc R U . . .
C33 C 0.4402(2) 0.04401(14) 0.99745(10) 0.0325(4) Uani 1 1 d . . . . .
C19 C 1.1112(2) -0.04884(15) 0.74566(12) 0.0347(4) Uani 1 1 d . . . . .
C43 C -0.2930(2) 0.77404(15) 0.48490(11) 0.0339(4) Uani 1 1 d . . . . .
C42 C -0.2248(2) 0.87852(14) 0.57435(11) 0.0336(4) Uani 1 1 d . . . . .
C4 C 0.4784(2) 0.47432(15) 0.78252(12) 0.0361(4) Uani 1 1 d . . . . .
C50 C -0.2953(2) 0.82625(15) 0.81141(11) 0.0343(4) Uani 1 1 d . . . . .
O11 O -0.6971(2) 1.14113(16) 0.77237(15) 0.0889(7) Uani 1 1 d . . . . .
C25 C -0.1307(2) 0.47385(16) 0.93142(12) 0.0405(5) Uani 1 1 d . . . . .
H25 H -0.2052 0.5309 0.9186 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6728(2) 0.32943(15) 0.82181(12) 0.0369(4) Uani 1 1 d . . . . .
C32 C 0.4552(2) 0.14231(14) 0.99549(11) 0.0360(4) Uani 1 1 d . . . . .
C35 C 0.2972(2) -0.06549(16) 0.99655(12) 0.0418(5) Uani 1 1 d . . . . .
H35 H 0.2101 -0.0730 0.9943 0.050 Uiso 1 1 calc R U . . .
C31 C 0.3305(2) 0.23525(15) 0.98955(12) 0.0405(5) Uani 1 1 d . . . . .
C54 C -0.3414(2) 1.00880(16) 0.81002(13) 0.0445(5) Uani 1 1 d . . . . .
H54 H -0.3092 1.0644 0.8122 0.053 Uiso 1 1 calc R U . . .
C48 C -0.4955(2) 0.86137(15) 0.41303(12) 0.0378(5) Uani 1 1 d . . . . .
H48 H -0.4746 0.8014 0.3861 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3483(2) 0.46594(15) 0.77758(12) 0.0368(4) Uani 1 1 d . . . . .
H5 H 0.3423 0.4029 0.7648 0.044 Uiso 1 1 calc R U . . .
C20 C 1.2669(2) -0.15823(15) 0.65021(12) 0.0384(5) Uani 1 1 d . . . . .
C28 C 0.0839(2) 0.30777(15) 0.96881(11) 0.0366(5) Uani 1 1 d . . . . .
C12 C 0.9697(2) 0.08024(16) 0.83679(11) 0.0373(5) Uani 1 1 d . . . . .
H12 H 1.0185 0.0387 0.8740 0.045 Uiso 1 1 calc R U . . .
C29 C 0.0909(2) 0.36285(15) 0.90434(12) 0.0384(5) Uani 1 1 d . . . . .
H29 H 0.1721 0.3421 0.8726 0.046 Uiso 1 1 calc R U . . .
N4 N 1.5132(2) -0.23159(17) 0.62542(14) 0.0651(6) Uani 1 1 d . . . . .
C36 C 0.5840(2) 0.15277(16) 0.99803(13) 0.0436(5) Uani 1 1 d . . . . .
H36 H 0.5925 0.2181 0.9961 0.052 Uiso 1 1 calc R U . . .
C27 C -0.0350(2) 0.33725(17) 1.01651(12) 0.0452(5) Uani 1 1 d . . . . .
H27 H -0.0416 0.3010 1.0606 0.054 Uiso 1 1 calc R U . . .
C44 C -0.4110(2) 0.86659(14) 0.46671(11) 0.0315(4) Uani 1 1 d . . . . .
C53 C -0.4808(2) 1.02630(16) 0.80165(12) 0.0392(5) Uani 1 1 d . . . . .
C41 C -0.0894(2) 0.66387(15) 0.62731(11) 0.0351(4) Uani 1 1 d . . . . .
H41 H -0.1636 0.6976 0.6609 0.042 Uiso 1 1 calc R U . . .
C26 C -0.1444(2) 0.42245(18) 0.99688(13) 0.0479(6) Uani 1 1 d . . . . .
H26 H -0.2266 0.4447 1.0278 0.058 Uiso 1 1 calc R U . . .
C21 C 1.2477(3) -0.24955(18) 0.63702(16) 0.0568(7) Uani 1 1 d . . . . .
H21 H 1.1588 -0.2554 0.6404 0.068 Uiso 1 1 calc R U . . .
O12 O -0.5350(2) 1.20779(14) 0.79064(17) 0.0996(9) Uani 1 1 d . . . . .
C3 C 0.4906(2) 0.56472(17) 0.80389(15) 0.0489(6) Uani 1 1 d . . . . .
H3 H 0.5777 0.5711 0.8086 0.059 Uiso 1 1 calc R U . . .
C7 C 0.6256(2) 0.36024(16) 0.68839(13) 0.0406(5) Uani 1 1 d . . . . .
C1 C 0.2427(2) 0.63417(15) 0.80990(13) 0.0397(5) Uani 1 1 d . . . . .
H1 H 0.1618 0.6905 0.8181 0.048 Uiso 1 1 calc R U . . .
C2 C 0.3685(2) 0.64637(17) 0.81830(16) 0.0518(6) Uani 1 1 d . . . . .
H2 H 0.3720 0.7090 0.8336 0.062 Uiso 1 1 calc R U . . .
C52 C -0.5282(2) 0.94385(18) 0.80190(16) 0.0537(6) Uani 1 1 d . . . . .
H52 H -0.6229 0.9549 0.7992 0.064 Uiso 1 1 calc R U . . .
C23 C 1.4930(3) -0.32031(19) 0.61344(15) 0.0596(7) Uani 1 1 d . . . . .
H23 H 1.5711 -0.3771 0.6008 0.072 Uiso 1 1 calc R U . . .
C51 C -0.4357(2) 0.84413(17) 0.80622(16) 0.0531(6) Uani 1 1 d . . . . .
H51 H -0.4688 0.7887 0.8056 0.064 Uiso 1 1 calc R U . . .
C22 C 1.3654(3) -0.33291(19) 0.61852(17) 0.0639(8) Uani 1 1 d . . . . .
H22 H 1.3574 -0.3967 0.6097 0.077 Uiso 1 1 calc R U . . .
C24 C 1.3984(2) -0.15191(19) 0.64316(15) 0.0523(6) Uani 1 1 d . . . . .
H24 H 1.4088 -0.0886 0.6511 0.063 Uiso 1 1 calc R U . . .
C56 C -0.5727(3) 1.13421(19) 0.78923(14) 0.0516(6) 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 0.0033 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'
Cd Cd -0.8075 1.2024 '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
O10 Cd1 O14 165.72(5) . . ?
O10 Cd1 O9 54.17(5) . . ?
O10 Cd1 O13 143.30(5) . . ?
O10 Cd1 C49 27.14(6) . . ?
O14 Cd1 O13 50.34(5) . . ?
O14 Cd1 C49 167.04(6) . . ?
O9 Cd1 O14 140.11(5) . . ?
O9 Cd1 O13 90.70(5) . . ?
O9 Cd1 C49 27.17(6) . . ?
N5 Cd1 O10 101.69(6) . . ?
N5 Cd1 O14 80.62(6) . . ?
N5 Cd1 O9 90.76(6) . . ?
N5 Cd1 N1 97.58(6) . . ?
N5 Cd1 N7 163.08(6) . . ?
N5 Cd1 O13 87.52(6) . . ?
N5 Cd1 C49 98.96(6) . . ?
N1 Cd1 O10 82.47(5) . . ?
N1 Cd1 O14 83.25(5) . . ?
N1 Cd1 O9 136.63(6) . . ?
N1 Cd1 O13 131.95(6) . . ?
N1 Cd1 C49 109.58(6) . . ?
N7 Cd1 O10 92.76(6) . . ?
N7 Cd1 O14 87.54(5) . . ?
N7 Cd1 O9 90.65(6) . . ?
N7 Cd1 N1 92.94(6) . . ?
N7 Cd1 O13 75.60(6) . . ?
N7 Cd1 C49 89.88(6) . . ?
O13 Cd1 C49 116.75(6) . . ?
C49 O10 Cd1 92.33(13) . . ?
N9 O14 Cd1 95.96(12) . . ?
C49 O9 Cd1 90.67(12) . . ?
C43 N8 C40 116.85(15) . . ?
C42 N8 C40 117.13(15) . . ?
C42 N8 C43 125.45(15) . . ?
C25 N5 Cd1 122.44(13) . . ?
C25 N5 C29 117.99(18) . . ?
C29 N5 Cd1 119.57(14) . . ?
C18 N3 C20 116.68(17) . . ?
C19 N3 C18 125.41(16) . . ?
C19 N3 C20 117.80(17) . . ?
C5 N1 Cd1 122.51(13) . . ?
C5 N1 C1 117.28(17) . . ?
C1 N1 Cd1 120.18(13) . . ?
C6 N2 C4 117.08(17) . . ?
C7 N2 C4 116.81(16) . . ?
C7 N2 C6 125.98(16) . . ?
C37 N7 Cd1 122.84(12) . . ?
C37 N7 C41 117.79(18) . . ?
C41 N7 Cd1 119.35(14) . . ?
C30 N6 C31 125.31(16) . . ?
C30 N6 C28 117.56(18) . . ?
C31 N6 C28 117.12(17) . . ?
O15 N9 O14 119.31(19) . . ?
O15 N9 O13 122.48(19) . . ?
O13 N9 O14 118.20(18) . . ?
N9 O13 Cd1 95.15(12) . . ?
C15 C14 C9 119.21(17) . . ?
C15 C14 C13 121.71(17) . . ?
C13 C14 C9 119.03(18) . . ?
C14 C9 C8 118.87(18) . . ?
C10 C9 C14 119.33(17) . . ?
C10 C9 C8 121.75(17) . . ?
C38 C39 H39 121.0 . . ?
C40 C39 H39 121.0 . . ?
C40 C39 C38 117.99(19) . . ?
C14 C15 C18 119.36(17) . . ?
C16 C15 C14 120.58(18) . . ?
C16 C15 C18 119.95(18) . . ?
C9 C8 C7 119.40(18) . . ?
C17 C8 C9 120.58(18) . . ?
C17 C8 C7 120.01(18) . . ?
C8 C17 H17 119.8 . . ?
C8 C17 C16 120.41(19) . . ?
C16 C17 H17 119.8 . . ?
C46 C45 C45 119.0(2) . 2_476 ?
C44 C45 C45 119.4(2) . 2_476 ?
C44 C45 C46 121.63(16) . . ?
C9 C10 C6 120.05(17) . . ?
C11 C10 C9 120.27(18) . . ?
C11 C10 C6 119.67(18) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 C39 119.3(2) . . ?
C37 C38 H38 120.4 . . ?
C14 C13 C19 119.43(18) . . ?
C12 C13 C14 120.49(17) . . ?
C12 C13 C19 120.08(18) . . ?
C45 C46 C42 119.68(17) . . ?
C47 C46 C45 120.44(17) . . ?
C47 C46 C42 119.87(17) . . ?
O3 C18 N3 120.16(18) . . ?
O3 C18 C15 123.29(19) . . ?
N3 C18 C15 116.55(17) . . ?
C33 C34 C30 120.03(18) . . ?
C35 C34 C30 119.3(2) . . ?
C35 C34 C33 120.66(18) . . ?
C39 C40 N8 121.92(17) . . ?
C39 C40 C41 119.80(17) . . ?
C41 C40 N8 118.28(17) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.52(19) . . ?
C12 C11 H11 119.7 . . ?
N7 C37 C38 122.83(18) . . ?
N7 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
O10 C49 Cd1 60.52(11) . . ?
O10 C49 O9 122.18(18) . . ?
O10 C49 C50 117.42(19) . . ?
O9 C49 Cd1 62.15(10) . . ?
O9 C49 C50 120.21(18) . . ?
C50 C49 Cd1 168.07(15) . . ?
C15 C16 C17 120.19(19) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
O5 C30 N6 120.95(18) . . ?
O5 C30 C34 122.67(19) . . ?
N6 C30 C34 116.38(19) . . ?
C50 C55 H55 119.9 . . ?
C50 C55 C54 120.1(2) . . ?
C54 C55 H55 119.9 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.60(18) . 2_476 ?
C48 C47 H47 119.7 2_476 . ?
C34 C33 C33 119.2(2) . 2_657 ?
C34 C33 C32 121.71(17) . . ?
C32 C33 C33 119.1(2) . 2_657 ?
O4 C19 N3 120.77(18) . . ?
O4 C19 C13 122.74(19) . . ?
N3 C19 C13 116.48(17) . . ?
O8 C43 N8 120.67(17) . . ?
O8 C43 C44 123.16(18) . . ?
N8 C43 C44 116.17(17) . . ?
O7 C42 N8 120.84(17) . . ?
O7 C42 C46 122.73(18) . . ?
N8 C42 C46 116.42(16) . . ?
C5 C4 N2 117.67(18) . . ?
C3 C4 N2 122.07(19) . . ?
C3 C4 C5 120.25(19) . . ?
C55 C50 C49 120.47(18) . . ?
C51 C50 C49 120.60(19) . . ?
C51 C50 C55 118.87(19) . . ?
N5 C25 H25 118.6 . . ?
N5 C25 C26 122.72(18) . . ?
C26 C25 H25 118.6 . . ?
O1 C6 N2 120.67(18) . . ?
O1 C6 C10 123.41(19) . . ?
N2 C6 C10 115.92(18) . . ?
C33 C32 C31 119.6(2) . . ?
C36 C32 C33 120.72(18) . . ?
C36 C32 C31 119.71(19) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(2) . 2_657 ?
C36 C35 H35 120.0 2_657 . ?
O6 C31 N6 120.68(18) . . ?
O6 C31 C32 122.7(2) . . ?
N6 C31 C32 116.65(18) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.8(2) . . ?
C53 C54 H54 119.6 . . ?
C47 C48 H48 120.0 2_476 . ?
C44 C48 C47 120.09(18) . 2_476 ?
C44 C48 H48 120.0 . . ?
N1 C5 C4 122.37(19) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C21 C20 N3 121.2(2) . . ?
C24 C20 N3 119.2(2) . . ?
C24 C20 C21 119.7(2) . . ?
C29 C28 N6 117.97(18) . . ?
C29 C28 C27 119.80(18) . . ?
C27 C28 N6 122.22(18) . . ?
C13 C12 C11 120.20(18) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N5 C29 C28 122.3(2) . . ?
N5 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C23 N4 C24 116.1(2) . . ?
C32 C36 C35 120.3(2) . 2_657 ?
C32 C36 H36 119.9 . . ?
C35 C36 H36 119.9 2_657 . ?
C28 C27 H27 121.1 . . ?
C28 C27 C26 117.9(2) . . ?
C26 C27 H27 121.1 . . ?
C45 C44 C43 119.92(17) . . ?
C48 C44 C45 120.45(17) . . ?
C48 C44 C43 119.56(18) . . ?
C54 C53 C56 118.4(2) . . ?
C52 C53 C54 119.05(19) . . ?
C52 C53 C56 122.5(2) . . ?
N7 C41 C40 122.24(19) . . ?
N7 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C25 C26 C27 119.4(2) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C20 C21 H21 121.2 . . ?
C20 C21 C22 117.5(2) . . ?
C22 C21 H21 121.2 . . ?
C4 C3 H3 121.3 . . ?
C4 C3 C2 117.4(2) . . ?
C2 C3 H3 121.3 . . ?
N2 C7 C8 116.83(17) . . ?
O2 C7 N2 120.81(19) . . ?
O2 C7 C8 122.4(2) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.14(19) . . ?
C2 C1 H1 118.4 . . ?
C3 C2 H2 120.3 . . ?
C1 C2 C3 119.5(2) . . ?
C1 C2 H2 120.3 . . ?
C53 C52 H52 119.8 . . ?
C53 C52 C51 120.4(2) . . ?
C51 C52 H52 119.8 . . ?
N4 C23 H23 118.0 . . ?
N4 C23 C22 124.0(2) . . ?
C22 C23 H23 118.0 . . ?
C50 C51 C52 120.7(2) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 H22 120.5 . . ?
C20 C24 H24 118.2 . . ?
N4 C24 C20 123.6(2) . . ?
N4 C24 H24 118.2 . . ?
O11 C56 C53 113.5(2) . . ?
O12 C56 O11 122.5(2) . . ?
O12 C56 C53 123.9(2) . . ?
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
Cd1 O10 2.3787(16) . ?
Cd1 O14 2.5170(16) . ?
Cd1 O9 2.4142(15) . ?
Cd1 N5 2.3039(17) . ?
Cd1 N1 2.3622(17) . ?
Cd1 N7 2.3357(17) . ?
Cd1 O13 2.5474(18) . ?
Cd1 C49 2.7301(19) . ?
O8 C43 1.205(2) . ?
O5 C30 1.212(3) . ?
O4 C19 1.212(2) . ?
O3 C18 1.209(3) . ?
O7 C42 1.209(2) . ?
O10 C49 1.247(3) . ?
O6 C31 1.208(3) . ?
O14 N9 1.267(2) . ?
O1 C6 1.204(3) . ?
O9 C49 1.247(3) . ?
N8 C40 1.438(2) . ?
N8 C43 1.409(3) . ?
N8 C42 1.406(3) . ?
O15 N9 1.225(2) . ?
N5 C25 1.331(3) . ?
N5 C29 1.340(2) . ?
N3 C18 1.404(3) . ?
N3 C19 1.394(3) . ?
N3 C20 1.446(2) . ?
N1 C5 1.337(2) . ?
N1 C1 1.338(3) . ?
N2 C4 1.441(2) . ?
N2 C6 1.408(3) . ?
N2 C7 1.394(3) . ?
N7 C37 1.334(3) . ?
N7 C41 1.342(2) . ?
N6 C30 1.398(3) . ?
N6 C31 1.406(3) . ?
N6 C28 1.443(2) . ?
O2 C7 1.210(3) . ?
N9 O13 1.243(2) . ?
C14 C9 1.413(3) . ?
C14 C15 1.404(3) . ?
C14 C13 1.412(3) . ?
C9 C8 1.414(3) . ?
C9 C10 1.406(3) . ?
C39 H39 0.9300 . ?
C39 C38 1.383(3) . ?
C39 C40 1.372(3) . ?
C15 C18 1.475(3) . ?
C15 C16 1.373(3) . ?
C8 C17 1.365(3) . ?
C8 C7 1.477(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.401(3) . ?
C45 C45 1.413(3) 2_476 ?
C45 C46 1.413(3) . ?
C45 C44 1.407(3) . ?
C10 C11 1.372(3) . ?
C10 C6 1.480(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.374(3) . ?
C13 C19 1.479(3) . ?
C13 C12 1.368(3) . ?
C46 C47 1.368(3) . ?
C46 C42 1.483(2) . ?
C34 C30 1.482(3) . ?
C34 C33 1.405(3) . ?
C34 C35 1.377(3) . ?
C40 C41 1.376(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.403(3) . ?
C37 H37 0.9300 . ?
C49 C50 1.506(3) . ?
C16 H16 0.9300 . ?
C55 H55 0.9300 . ?
C55 C50 1.381(3) . ?
C55 C54 1.384(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.402(3) 2_476 ?
C33 C33 1.411(4) 2_657 ?
C33 C32 1.409(3) . ?
C43 C44 1.480(2) . ?
C4 C5 1.377(3) . ?
C4 C3 1.367(3) . ?
C50 C51 1.378(3) . ?
O11 C56 1.301(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(3) . ?
C32 C31 1.481(3) . ?
C32 C36 1.369(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.401(3) 2_657 ?
C54 H54 0.9300 . ?
C54 C53 1.379(3) . ?
C48 C47 1.402(3) 2_476 ?
C48 H48 0.9300 . ?
C48 C44 1.375(3) . ?
C5 H5 0.9300 . ?
C20 C21 1.368(3) . ?
C20 C24 1.363(3) . ?
C28 C29 1.371(3) . ?
C28 C27 1.374(3) . ?
C12 H12 0.9300 . ?
C29 H29 0.9300 . ?
N4 C23 1.333(4) . ?
N4 C24 1.335(3) . ?
C36 C35 1.401(3) 2_657 ?
C36 H36 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.382(3) . ?
C53 C52 1.371(3) . ?
C53 C56 1.489(3) . ?
C41 H41 0.9300 . ?
C26 H26 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.383(3) . ?
O12 C56 1.197(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.384(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.367(3) . ?
C2 H2 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.386(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.360(4) . ?
C51 H51 0.9300 . ?
C22 H22 0.9300 . ?
C24 H24 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O10 C49 O9 8.3(2) . . . . ?
Cd1 O10 C49 C50 -166.63(16) . . . . ?
Cd1 O14 N9 O15 173.26(17) . . . . ?
Cd1 O14 N9 O13 -5.9(2) . . . . ?
Cd1 O9 C49 O10 -8.2(2) . . . . ?
Cd1 O9 C49 C50 166.62(17) . . . . ?
Cd1 N5 C25 C26 -179.28(18) . . . . ?
Cd1 N5 C29 C28 179.54(17) . . . . ?
Cd1 N1 C5 C4 176.83(16) . . . . ?
Cd1 N1 C1 C2 -179.26(19) . . . . ?
Cd1 N7 C37 C38 178.89(17) . . . . ?
Cd1 N7 C41 C40 178.58(16) . . . . ?
Cd1 C49 C50 C55 -71.7(8) . . . . ?
Cd1 C49 C50 C51 105.4(7) . . . . ?
O8 C43 C44 C45 170.0(2) . . . . ?
O8 C43 C44 C48 -7.0(3) . . . . ?
O10 C49 C50 C55 5.3(3) . . . . ?
O10 C49 C50 C51 -177.7(2) . . . . ?
O14 N9 O13 Cd1 5.8(2) . . . . ?
O9 C49 C50 C55 -169.8(2) . . . . ?
O9 C49 C50 C51 7.3(3) . . . . ?
N8 C40 C41 N7 -177.42(18) . . . . ?
N8 C43 C44 C45 -9.2(3) . . . . ?
N8 C43 C44 C48 173.82(19) . . . . ?
O15 N9 O13 Cd1 -173.31(18) . . . . ?
N5 C25 C26 C27 -0.3(4) . . . . ?
N3 C20 C21 C22 -179.6(2) . . . . ?
N3 C20 C24 N4 179.4(2) . . . . ?
N1 C1 C2 C3 2.3(4) . . . . ?
N2 C4 C5 N1 -176.40(19) . . . . ?
N2 C4 C3 C2 177.3(2) . . . . ?
N6 C28 C29 N5 178.69(19) . . . . ?
N6 C28 C27 C26 -178.6(2) . . . . ?
C14 C9 C8 C17 -1.6(3) . . . . ?
C14 C9 C8 C7 179.38(18) . . . . ?
C14 C9 C10 C11 -0.6(3) . . . . ?
C14 C9 C10 C6 -179.84(18) . . . . ?
C14 C15 C18 O3 -169.1(2) . . . . ?
C14 C15 C18 N3 10.2(3) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C14 C13 C19 O4 -173.3(2) . . . . ?
C14 C13 C19 N3 8.2(3) . . . . ?
C14 C13 C12 C11 0.2(3) . . . . ?
C9 C14 C15 C18 173.28(18) . . . . ?
C9 C14 C15 C16 -3.1(3) . . . . ?
C9 C14 C13 C19 177.33(17) . . . . ?
C9 C14 C13 C12 -3.5(3) . . . . ?
C9 C8 C17 C16 -1.9(3) . . . . ?
C9 C8 C7 N2 1.5(3) . . . . ?
C9 C8 C7 O2 -178.2(2) . . . . ?
C9 C10 C11 C12 -2.8(3) . . . . ?
C9 C10 C6 O1 178.6(2) . . . . ?
C9 C10 C6 N2 -0.6(3) . . . . ?
C39 C38 C37 N7 1.7(3) . . . . ?
C39 C40 C41 N7 3.2(3) . . . . ?
C15 C14 C9 C8 4.0(3) . . . . ?
C15 C14 C9 C10 -173.58(18) . . . . ?
C15 C14 C13 C19 -5.4(3) . . . . ?
C15 C14 C13 C12 173.7(2) . . . . ?
C8 C9 C10 C11 -178.14(19) . . . . ?
C8 C9 C10 C6 2.6(3) . . . . ?
C8 C17 C16 C15 2.9(3) . . . . ?
C17 C8 C7 N2 -177.5(2) . . . . ?
C17 C8 C7 O2 2.7(3) . . . . ?
C45 C45 C46 C47 0.8(3) 2_476 . . . ?
C45 C45 C46 C42 -177.9(2) 2_476 . . . ?
C45 C45 C44 C43 -174.5(2) 2_476 . . . ?
C45 C45 C44 C48 2.4(3) 2_476 . . . ?
C45 C46 C47 C48 -2.0(3) . . . 2_476 ?
C45 C46 C42 O7 174.5(2) . . . . ?
C45 C46 C42 N8 -5.5(3) . . . . ?
C10 C9 C8 C17 176.0(2) . . . . ?
C10 C9 C8 C7 -3.1(3) . . . . ?
C10 C11 C12 C13 3.1(3) . . . . ?
C38 C39 C40 N8 179.50(19) . . . . ?
C38 C39 C40 C41 -1.1(3) . . . . ?
C13 C14 C9 C8 -178.63(17) . . . . ?
C13 C14 C9 C10 3.7(3) . . . . ?
C13 C14 C15 C18 -4.0(3) . . . . ?
C13 C14 C15 C16 179.63(19) . . . . ?
C46 C45 C44 C43 4.1(3) . . . . ?
C46 C45 C44 C48 -178.96(19) . . . . ?
C18 N3 C19 O4 179.9(2) . . . . ?
C18 N3 C19 C13 -1.6(3) . . . . ?
C18 N3 C20 C21 -91.2(3) . . . . ?
C18 N3 C20 C24 87.8(3) . . . . ?
C18 C15 C16 C17 -176.7(2) . . . . ?
C34 C33 C32 C31 -0.6(3) . . . . ?
C34 C33 C32 C36 -179.7(2) . . . . ?
C40 N8 C43 O8 -0.9(3) . . . . ?
C40 N8 C43 C44 178.38(17) . . . . ?
C40 N8 C42 O7 8.8(3) . . . . ?
C40 N8 C42 C46 -171.19(17) . . . . ?
C40 C39 C38 C37 -1.2(3) . . . . ?
C11 C10 C6 O1 -0.6(3) . . . . ?
C11 C10 C6 N2 -179.86(19) . . . . ?
C37 N7 C41 C40 -2.7(3) . . . . ?
C49 C50 C51 C52 -174.5(2) . . . . ?
C16 C15 C18 O3 7.4(3) . . . . ?
C16 C15 C18 N3 -173.40(19) . . . . ?
C30 N6 C31 O6 -173.9(2) . . . . ?
C30 N6 C31 C32 6.5(3) . . . . ?
C30 N6 C28 C29 -118.3(2) . . . . ?
C30 N6 C28 C27 60.6(3) . . . . ?
C30 C34 C33 C33 179.8(2) . . . 2_657 ?
C30 C34 C33 C32 -0.1(3) . . . . ?
C30 C34 C35 C36 -179.5(2) . . . 2_657 ?
C55 C50 C51 C52 2.6(4) . . . . ?
C55 C54 C53 C52 2.9(4) . . . . ?
C55 C54 C53 C56 -174.3(2) . . . . ?
C47 C46 C42 O7 -4.2(3) . . . . ?
C47 C46 C42 N8 175.76(19) . . . . ?
C47 C48 C44 C45 -1.3(3) 2_476 . . . ?
C47 C48 C44 C43 175.64(19) 2_476 . . . ?
C33 C34 C30 O5 -177.2(2) . . . . ?
C33 C34 C30 N6 3.7(3) . . . . ?
C33 C34 C35 C36 0.4(3) . . . 2_657 ?
C33 C33 C32 C31 179.5(2) 2_657 . . . ?
C33 C33 C32 C36 0.4(3) 2_657 . . . ?
C33 C32 C31 O6 178.0(2) . . . . ?
C33 C32 C31 N6 -2.4(3) . . . . ?
C33 C32 C36 C35 -0.7(3) . . . 2_657 ?
C19 N3 C18 O3 171.8(2) . . . . ?
C19 N3 C18 C15 -7.4(3) . . . . ?
C19 N3 C20 C21 92.5(3) . . . . ?
C19 N3 C20 C24 -88.6(3) . . . . ?
C19 C13 C12 C11 179.28(19) . . . . ?
C43 N8 C40 C39 64.1(3) . . . . ?
C43 N8 C40 C41 -115.3(2) . . . . ?
C43 N8 C42 O7 179.8(2) . . . . ?
C43 N8 C42 C46 -0.2(3) . . . . ?
C42 N8 C40 C39 -124.1(2) . . . . ?
C42 N8 C40 C41 56.5(3) . . . . ?
C42 N8 C43 O8 -171.9(2) . . . . ?
C42 N8 C43 C44 7.3(3) . . . . ?
C42 C46 C47 C48 176.80(19) . . . 2_476 ?
C4 N2 C6 O1 -4.6(3) . . . . ?
C4 N2 C6 C10 174.68(17) . . . . ?
C4 N2 C7 O2 4.6(3) . . . . ?
C4 N2 C7 C8 -175.13(18) . . . . ?
C4 C3 C2 C1 -0.8(4) . . . . ?
C50 C55 C54 C53 0.6(4) . . . . ?
C25 N5 C29 C28 -0.1(3) . . . . ?
C6 N2 C4 C5 -106.0(2) . . . . ?
C6 N2 C4 C3 75.2(3) . . . . ?
C6 N2 C7 O2 -179.8(2) . . . . ?
C6 N2 C7 C8 0.5(3) . . . . ?
C6 C10 C11 C12 176.4(2) . . . . ?
C35 C34 C30 O5 2.7(3) . . . . ?
C35 C34 C30 N6 -176.37(19) . . . . ?
C35 C34 C33 C33 -0.1(3) . . . 2_657 ?
C35 C34 C33 C32 179.96(19) . . . . ?
C31 N6 C30 O5 173.7(2) . . . . ?
C31 N6 C30 C34 -7.2(3) . . . . ?
C31 N6 C28 C29 61.3(3) . . . . ?
C31 N6 C28 C27 -119.9(2) . . . . ?
C31 C32 C36 C35 -179.8(2) . . . 2_657 ?
C54 C55 C50 C49 173.8(2) . . . . ?
C54 C55 C50 C51 -3.3(3) . . . . ?
C54 C53 C52 C51 -3.7(4) . . . . ?
C54 C53 C56 O11 171.5(2) . . . . ?
C54 C53 C56 O12 -4.8(4) . . . . ?
C5 N1 C1 C2 -1.4(3) . . . . ?
C5 C4 C3 C2 -1.5(4) . . . . ?
C20 N3 C18 O3 -4.2(3) . . . . ?
C20 N3 C18 C15 176.57(18) . . . . ?
C20 N3 C19 O4 -4.1(3) . . . . ?
C20 N3 C19 C13 174.34(18) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C28 N6 C30 O5 -6.8(3) . . . . ?
C28 N6 C30 C34 172.33(17) . . . . ?
C28 N6 C31 O6 6.6(3) . . . . ?
C28 N6 C31 C32 -172.95(18) . . . . ?
C28 C27 C26 C25 0.0(4) . . . . ?
C12 C13 C19 O4 7.5(3) . . . . ?
C12 C13 C19 N3 -170.92(19) . . . . ?
C29 N5 C25 C26 0.4(3) . . . . ?
C29 C28 C27 C26 0.2(4) . . . . ?
N4 C23 C22 C21 0.2(5) . . . . ?
C36 C32 C31 O6 -2.8(3) . . . . ?
C36 C32 C31 N6 176.78(19) . . . . ?
C27 C28 C29 N5 -0.2(4) . . . . ?
C44 C45 C46 C47 -177.79(19) . . . . ?
C44 C45 C46 C42 3.4(3) . . . . ?
C53 C52 C51 C50 0.9(4) . . . . ?
C41 N7 C37 C38 0.2(3) . . . . ?
C21 C20 C24 N4 -1.6(4) . . . . ?
C3 C4 C5 N1 2.4(3) . . . . ?
C7 N2 C4 C5 70.0(3) . . . . ?
C7 N2 C4 C3 -108.8(3) . . . . ?
C7 N2 C6 O1 179.8(2) . . . . ?
C7 N2 C6 C10 -0.9(3) . . . . ?
C7 C8 C17 C16 177.2(2) . . . . ?
C1 N1 C5 C4 -1.0(3) . . . . ?
C52 C53 C56 O11 -5.7(4) . . . . ?
C52 C53 C56 O12 178.0(3) . . . . ?
C23 N4 C24 C20 0.9(4) . . . . ?
C24 C20 C21 C22 1.5(4) . . . . ?
C24 N4 C23 C22 -0.2(4) . . . . ?
C56 C53 C52 C51 173.5(2) . . . . ?
