#------------------------------------------------------------------------------
#$Date: 2020-09-22 13:29:47 +0300 (Tue, 22 Sep 2020) $
#$Revision: 256620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/95/4309529.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_4309529
loop_
_publ_author_name
'Brandon L. Dietrich'
'Jonathan Egbert'
'Aimee M. Morris'
'Mark Wicholas'
'Oren P. Anderson'
'Susie M. Miller'
_publ_section_title
;
Cd(II), Zn(II), and Pd(II) Complexes of an Isoindoline Pincer Ligand:
Consequences of Steric Crowding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6476
_journal_page_last               6481
_journal_paper_doi               10.1021/ic0506916
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C40 H38 Cd N12 O6'
_chemical_formula_weight         895.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.748(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.055(4)
_cell_length_b                   20.270(5)
_cell_length_c                   15.082(4)
_cell_measurement_temperature    173(2)
_cell_volume                     4206.8(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26439
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.159
_exptl_crystal_density_diffrn    2.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3664
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0106(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          2.352
_refine_ls_shift/su_mean         0.063
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0540P)²+11.3454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                5190
_reflns_number_total             6088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0506916si20050503_013017.cif
_cod_data_source_block           mw102m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2020-09-22
Z changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            8
_cod_original_cell_volume        4206.7(19)
_cod_database_code               4309529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.73164(2) 0.243336(13) 1.027632(19) 0.02600(15) Uani 1 1 d . . .
N1 N 0.8328(2) 0.28990(16) 1.1532(2) 0.0261(8) Uani 1 1 d . . .
N2 N 0.8631(2) 0.33694(16) 1.0244(2) 0.0272(8) Uani 1 1 d . . .
N3 N 0.8716(3) 0.45484(18) 1.0073(3) 0.0284(8) Uani 1 1 d . . .
H3 H 0.882(4) 0.466(3) 1.055(4) 0.044(17) Uiso 1 1 d . . .
N4 N 0.8664(2) 0.56249(17) 0.9394(2) 0.0307(8) Uani 1 1 d . . .
N5 N 0.8936(2) 0.56388(17) 1.1017(2) 0.0309(8) Uani 1 1 d . . .
N6 N 0.6536(2) 0.27334(16) 0.8810(2) 0.0256(7) Uani 1 1 d . . .
N7 N 0.6298(2) 0.34721(16) 0.9868(2) 0.0253(7) Uani 1 1 d . . .
N8 N 0.6215(3) 0.46559(17) 0.9689(3) 0.0302(8) Uani 1 1 d . . .
H8 H 0.619(4) 0.474(2) 0.913(4) 0.046(15) Uiso 1 1 d . . .
N9 N 0.6263(3) 0.58146(17) 1.0049(3) 0.0379(9) Uani 1 1 d . . .
N10 N 0.6018(3) 0.55859(18) 0.8456(3) 0.0382(9) Uani 1 1 d . . .
N11 N 0.8399(3) 0.12499(18) 1.0383(3) 0.0400(10) Uani 1 1 d . . .
N12 N 0.5515(3) 0.18257(19) 1.0526(3) 0.0391(9) Uani 1 1 d . . .
O1 O 0.8886(3) 0.07502(18) 1.0381(3) 0.0656(11) Uani 1 1 d . . .
O2 O 0.7897(3) 0.13389(16) 1.0958(2) 0.0524(9) Uani 1 1 d . . .
O3 O 0.8405(3) 0.17010(17) 0.9808(2) 0.0532(9) Uani 1 1 d . . .
O4 O 0.5800(3) 0.16139(19) 0.9846(2) 0.0549(9) Uani 1 1 d . . .
O5 O 0.4722(2) 0.16750(18) 1.0692(3) 0.0579(10) Uani 1 1 d . . .
O6 O 0.6071(2) 0.22105(15) 1.1056(2) 0.0403(7) Uani 1 1 d . . .
C1 C 0.7899(4) 0.2285(3) 1.2786(3) 0.0442(12) Uani 1 1 d . . .
H1A H 0.7505 0.2046 1.2276 0.066 Uiso 1 1 calc R . .
H1B H 0.7474 0.2479 1.3157 0.066 Uiso 1 1 calc R . .
H1C H 0.8356 0.1980 1.3155 0.066 Uiso 1 1 calc R . .
C2 C 0.8454(3) 0.2824(2) 1.2432(3) 0.0294(9) Uani 1 1 d . . .
C3 C 0.9067(3) 0.3235(2) 1.3017(3) 0.0358(10) Uani 1 1 d . . .
H3B H 0.9130 0.3187 1.3653 0.043 Uiso 1 1 calc R . .
C4 C 0.9584(3) 0.3713(2) 1.2679(3) 0.0378(11) Uani 1 1 d . . .
H4B H 1.0014 0.3993 1.3079 0.045 Uiso 1 1 calc R . .
C5 C 0.9476(3) 0.3786(2) 1.1751(3) 0.0349(10) Uani 1 1 d . . .
H5B H 0.9840 0.4107 1.1502 0.042 Uiso 1 1 calc R . .
C6 C 0.8824(3) 0.33769(19) 1.1196(3) 0.0269(9) Uani 1 1 d . . .
C7 C 0.8625(3) 0.39046(19) 0.9781(3) 0.0251(9) Uani 1 1 d . . .
C8 C 0.8458(3) 0.3936(2) 0.8784(3) 0.0284(9) Uani 1 1 d . . .
C9 C 0.8340(3) 0.3438(2) 0.8145(3) 0.0334(10) Uani 1 1 d . . .
H9B H 0.8374 0.2986 0.8318 0.040 Uiso 1 1 calc R . .
C10 C 0.8171(3) 0.3622(2) 0.7242(3) 0.0417(11) Uani 1 1 d . . .
H10B H 0.8073 0.3291 0.6786 0.050 Uiso 1 1 calc R . .
C11 C 0.8143(4) 0.4280(3) 0.6995(3) 0.0439(12) Uani 1 1 d . . .
H11A H 0.8026 0.4391 0.6370 0.053 Uiso 1 1 calc R . .
C12 C 0.8282(3) 0.4780(2) 0.7631(3) 0.0399(11) Uani 1 1 d . . .
H12A H 0.8270 0.5231 0.7457 0.048 Uiso 1 1 calc R . .
C13 C 0.8441(3) 0.4594(2) 0.8535(3) 0.0281(9) Uani 1 1 d . . .
C14 C 0.8613(3) 0.4996(2) 0.9365(3) 0.0273(9) Uani 1 1 d . . .
C15 C 0.8840(3) 0.5968(2) 1.0225(3) 0.0323(10) Uani 1 1 d . . .
C16 C 0.8905(3) 0.6650(2) 1.0186(3) 0.0402(11) Uani 1 1 d . . .
H16A H 0.8825 0.6871 0.9620 0.048 Uiso 1 1 calc R . .
C17 C 0.9089(4) 0.7000(2) 1.0989(3) 0.0461(12) Uani 1 1 d . . .
H17A H 0.9148 0.7467 1.0983 0.055 Uiso 1 1 calc R . .
C18 C 0.9187(3) 0.6668(2) 1.1792(3) 0.0386(11) Uani 1 1 d . . .
H18A H 0.9315 0.6902 1.2349 0.046 Uiso 1 1 calc R . .
C19 C 0.9099(3) 0.5993(2) 1.1786(3) 0.0329(10) Uani 1 1 d . . .
C20 C 0.9175(4) 0.5608(3) 1.2652(3) 0.0461(12) Uani 1 1 d . . .
H20A H 0.9088 0.5137 1.2512 0.069 Uiso 1 1 calc R . .
H20B H 0.8670 0.5757 1.2969 0.069 Uiso 1 1 calc R . .
H20C H 0.9816 0.5680 1.3039 0.069 Uiso 1 1 calc R . .
C21 C 0.6896(4) 0.1837(2) 0.7872(3) 0.0468(12) Uani 1 1 d . . .
H21A H 0.7280 0.1702 0.8461 0.070 Uiso 1 1 calc R . .
H21B H 0.7326 0.1890 0.7440 0.070 Uiso 1 1 calc R . .
H21C H 0.6408 0.1498 0.7649 0.070 Uiso 1 1 calc R . .
C22 C 0.6399(3) 0.2478(2) 0.7971(3) 0.0325(10) Uani 1 1 d . . .
C23 C 0.5816(3) 0.2793(2) 0.7253(3) 0.0387(11) Uani 1 1 d . . .
H23A H 0.5730 0.2612 0.6661 0.046 Uiso 1 1 calc R . .
C24 C 0.5360(3) 0.3370(2) 0.7397(3) 0.0419(12) Uani 1 1 d . . .
H24A H 0.4953 0.3588 0.6904 0.050 Uiso 1 1 calc R . .
C25 C 0.5491(3) 0.3632(2) 0.8252(3) 0.0357(10) Uani 1 1 d . . .
H25A H 0.5174 0.4029 0.8360 0.043 Uiso 1 1 calc R . .
C26 C 0.6099(3) 0.33046(19) 0.8955(3) 0.0262(9) Uani 1 1 d . . .
C27 C 0.6302(3) 0.4071(2) 1.0158(3) 0.0264(9) Uani 1 1 d . . .
C28 C 0.6453(3) 0.42519(19) 1.1120(3) 0.0268(9) Uani 1 1 d . . .
C29 C 0.6543(3) 0.3854(2) 1.1884(3) 0.0326(10) Uani 1 1 d . . .
H29A H 0.6510 0.3387 1.1835 0.039 Uiso 1 1 calc R . .
C30 C 0.6685(3) 0.4165(2) 1.2717(3) 0.0395(11) Uani 1 1 d . . .
H30A H 0.6750 0.3908 1.3253 0.047 Uiso 1 1 calc R . .
C31 C 0.6734(3) 0.4850(2) 1.2781(3) 0.0436(12) Uani 1 1 d . . .
H31A H 0.6845 0.5051 1.3362 0.052 Uiso 1 1 calc R . .
C32 C 0.6624(3) 0.5242(2) 1.2021(3) 0.0386(11) Uani 1 1 d . . .
H32A H 0.6644 0.5710 1.2070 0.046 Uiso 1 1 calc R . .
C33 C 0.6485(3) 0.4935(2) 1.1181(3) 0.0314(10) Uani 1 1 d . . .
C34 C 0.6319(3) 0.5203(2) 1.0264(3) 0.0307(10) Uani 1 1 d . . .
C35 C 0.6076(3) 0.6025(2) 0.9141(3) 0.0377(11) Uani 1 1 d . . .
C36 C 0.5951(4) 0.6699(2) 0.8990(4) 0.0492(13) Uani 1 1 d . . .
H36A H 0.6003 0.7000 0.9480 0.059 Uiso 1 1 calc R . .
C37 C 0.5749(4) 0.6915(3) 0.8104(4) 0.0562(15) Uani 1 1 d . . .
H37A H 0.5648 0.7372 0.7978 0.067 Uiso 1 1 calc R . .
C38 C 0.5694(3) 0.6476(3) 0.7408(4) 0.0509(14) Uani 1 1 d . . .
H38A H 0.5561 0.6626 0.6798 0.061 Uiso 1 1 calc R . .
C39 C 0.5834(3) 0.5806(2) 0.7599(3) 0.0423(12) Uani 1 1 d . . .
C40 C 0.5768(4) 0.5301(3) 0.6870(3) 0.0528(14) Uani 1 1 d . . .
H40A H 0.5883 0.4862 0.7143 0.079 Uiso 1 1 calc R . .
H40B H 0.6258 0.5394 0.6508 0.079 Uiso 1 1 calc R . .
H40C H 0.5119 0.5316 0.6480 0.079 Uiso 1 1 calc R . .
O60 O 0.8418(4) 0.4269(4) 0.4810(3) 0.113(2) Uani 1 1 d . . .
C60 C 0.8702(7) 0.4973(4) 0.4922(6) 0.112(3) Uani 1 1 d . . .
O61 O 0.5994(6) 0.3777(5) 0.5080(5) 0.188(4) Uani 1 1 d . . .
C61 C 0.6823(5) 0.3459(3) 0.4910(4) 0.0697(17) 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'
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'
Cd Cd -0.8075 1.2024 '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 Cd1 N6 139.08(11) . . ?
N1 Cd1 O6 93.74(11) . . ?
N6 Cd1 O6 105.66(11) . . ?
N1 Cd1 O3 100.01(12) . . ?
N6 Cd1 O3 95.14(12) . . ?
O6 Cd1 O3 129.04(12) . . ?
N1 Cd1 O2 86.05(12) . . ?
N6 Cd1 O2 131.88(12) . . ?
O6 Cd1 O2 80.66(11) . . ?
O3 Cd1 O2 52.08(12) . . ?
N1 Cd1 N7 94.69(11) . . ?
N6 Cd1 N7 54.89(11) . . ?
O6 Cd1 N7 80.83(11) . . ?
O3 Cd1 N7 145.05(11) . . ?
O2 Cd1 N7 161.48(11) . . ?
N1 Cd1 N2 54.00(11) . . ?
N6 Cd1 N2 89.49(11) . . ?
O6 Cd1 N2 137.79(11) . . ?
O3 Cd1 N2 87.00(12) . . ?
O2 Cd1 N2 118.01(11) . . ?
N7 Cd1 N2 76.34(11) . . ?
N1 Cd1 O4 140.80(11) . . ?
N6 Cd1 O4 74.62(11) . . ?
O6 Cd1 O4 50.40(11) . . ?
O3 Cd1 O4 94.04(13) . . ?
O2 Cd1 O4 74.18(12) . . ?
N7 Cd1 O4 94.23(11) . . ?
N2 Cd1 O4 164.10(10) . . ?
C2 N1 C6 119.3(3) . . ?
C2 N1 Cd1 135.3(3) . . ?
C6 N1 Cd1 105.3(2) . . ?
C7 N2 C6 121.5(3) . . ?
C7 N2 Cd1 133.1(3) . . ?
C6 N2 Cd1 88.8(2) . . ?
C7 N3 C14 112.7(4) . . ?
C14 N4 C15 121.4(4) . . ?
C19 N5 C15 117.9(4) . . ?
C22 N6 C26 120.0(3) . . ?
C22 N6 Cd1 137.6(3) . . ?
C26 N6 Cd1 102.2(2) . . ?
C27 N7 C26 123.5(3) . . ?
C27 N7 Cd1 137.0(3) . . ?
C26 N7 Cd1 91.6(2) . . ?
C27 N8 C34 112.3(4) . . ?
C34 N9 C35 122.0(4) . . ?
C39 N10 C35 119.1(4) . . ?
O1 N11 O2 121.4(4) . . ?
O1 N11 O3 121.1(4) . . ?
O2 N11 O3 117.5(4) . . ?
O5 N12 O4 122.5(4) . . ?
O5 N12 O6 119.5(4) . . ?
O4 N12 O6 118.0(4) . . ?
N11 O2 Cd1 91.5(2) . . ?
N11 O3 Cd1 99.0(3) . . ?
N12 O4 Cd1 87.7(3) . . ?
N12 O6 Cd1 103.3(3) . . ?
N1 C2 C3 121.0(4) . . ?
N1 C2 C1 118.1(4) . . ?
C3 C2 C1 120.9(4) . . ?
C4 C3 C2 119.9(4) . . ?
C3 C4 C5 119.6(4) . . ?
C6 C5 C4 118.1(4) . . ?
N1 C6 C5 122.1(4) . . ?
N1 C6 N2 111.6(3) . . ?
C5 C6 N2 126.2(4) . . ?
N2 C7 N3 129.5(4) . . ?
N2 C7 C8 124.8(4) . . ?
N3 C7 C8 105.7(3) . . ?
C13 C8 C9 121.5(4) . . ?
C13 C8 C7 107.9(4) . . ?
C9 C8 C7 130.6(4) . . ?
C10 C9 C8 117.4(4) . . ?
C9 C10 C11 121.0(4) . . ?
C12 C11 C10 121.8(4) . . ?
C11 C12 C13 117.0(4) . . ?
C8 C13 C12 121.2(4) . . ?
C8 C13 C14 108.2(4) . . ?
C12 C13 C14 130.6(4) . . ?
N4 C14 N3 129.1(4) . . ?
N4 C14 C13 125.5(4) . . ?
N3 C14 C13 105.5(4) . . ?
N5 C15 C16 122.3(4) . . ?
N5 C15 N4 120.7(4) . . ?
C16 C15 N4 117.0(4) . . ?
C17 C16 C15 118.4(4) . . ?
C18 C17 C16 119.4(4) . . ?
C17 C18 C19 119.4(4) . . ?
N5 C19 C18 122.5(4) . . ?
N5 C19 C20 116.1(4) . . ?
C18 C19 C20 121.3(4) . . ?
N6 C22 C23 120.6(4) . . ?
N6 C22 C21 116.6(4) . . ?
C23 C22 C21 122.7(4) . . ?
C24 C23 C22 119.7(4) . . ?
C23 C24 C25 120.1(4) . . ?
C24 C25 C26 118.4(4) . . ?
N6 C26 C25 121.1(4) . . ?
N6 C26 N7 111.3(3) . . ?
C25 C26 N7 127.5(4) . . ?
N7 C27 N8 130.1(4) . . ?
N7 C27 C28 124.1(4) . . ?
N8 C27 C28 105.8(3) . . ?
C33 C28 C29 121.9(4) . . ?
C33 C28 C27 108.1(4) . . ?
C29 C28 C27 130.0(4) . . ?
C30 C29 C28 117.3(4) . . ?
C29 C30 C31 120.9(4) . . ?
C32 C31 C30 121.5(4) . . ?
C31 C32 C33 118.0(4) . . ?
C28 C33 C32 120.3(4) . . ?
C28 C33 C34 108.2(4) . . ?
C32 C33 C34 131.5(4) . . ?
N9 C34 N8 128.2(4) . . ?
N9 C34 C33 126.2(4) . . ?
N8 C34 C33 105.6(3) . . ?
N10 C35 C36 122.3(5) . . ?
N10 C35 N9 120.9(4) . . ?
C36 C35 N9 116.7(5) . . ?
C37 C36 C35 117.7(5) . . ?
C38 C37 C36 120.4(5) . . ?
C37 C38 C39 119.4(5) . . ?
N10 C39 C38 121.0(5) . . ?
N10 C39 C40 117.0(4) . . ?
C38 C39 C40 122.1(5) . . ?
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 N1 2.324(3) . ?
Cd1 N6 2.340(3) . ?
Cd1 O6 2.343(3) . ?
Cd1 O3 2.342(3) . ?
Cd1 O2 2.511(3) . ?
Cd1 N7 2.550(3) . ?
Cd1 N2 2.655(3) . ?
Cd1 O4 2.676(4) . ?
N1 C2 1.342(5) . ?
N1 C6 1.350(5) . ?
N2 C7 1.289(5) . ?
N2 C6 1.406(5) . ?
N3 C7 1.375(5) . ?
N3 C14 1.386(5) . ?
N4 C14 1.278(5) . ?
N4 C15 1.409(6) . ?
N5 C19 1.344(5) . ?
N5 C15 1.351(6) . ?
N6 C22 1.345(5) . ?
N6 C26 1.349(5) . ?
N7 C27 1.290(5) . ?
N7 C26 1.390(5) . ?
N8 C27 1.373(5) . ?
N8 C34 1.396(5) . ?
N9 C34 1.280(5) . ?
N9 C35 1.407(6) . ?
N10 C39 1.342(6) . ?
N10 C35 1.354(6) . ?
N11 O1 1.223(5) . ?
N11 O2 1.238(5) . ?
N11 O3 1.261(5) . ?
N12 O5 1.229(5) . ?
N12 O4 1.251(5) . ?
N12 O6 1.267(5) . ?
C1 C2 1.502(6) . ?
C2 C3 1.381(6) . ?
C3 C4 1.370(6) . ?
C4 C5 1.385(6) . ?
C5 C6 1.383(6) . ?
C7 C8 1.476(6) . ?
C8 C13 1.384(6) . ?
C8 C9 1.383(6) . ?
C9 C10 1.384(6) . ?
C10 C11 1.384(7) . ?
C11 C12 1.381(7) . ?
C12 C13 1.389(6) . ?
C13 C14 1.471(6) . ?
C15 C16 1.388(6) . ?
C16 C17 1.382(7) . ?
C17 C18 1.367(7) . ?
C18 C19 1.373(6) . ?
C19 C20 1.507(6) . ?
C21 C22 1.497(6) . ?
C22 C23 1.374(6) . ?
C23 C24 1.372(7) . ?
C24 C25 1.372(6) . ?
C25 C26 1.388(6) . ?
C27 C28 1.470(6) . ?
C28 C33 1.387(6) . ?
C28 C29 1.391(6) . ?
C29 C30 1.384(6) . ?
C30 C31 1.392(7) . ?
C31 C32 1.378(7) . ?
C32 C33 1.391(6) . ?
C33 C34 1.460(6) . ?
C35 C36 1.390(6) . ?
C36 C37 1.379(8) . ?
C37 C38 1.367(8) . ?
C38 C39 1.394(7) . ?
C39 C40 1.491(7) . ?
O60 C60 1.481(10) . ?
O61 C61 1.400(9) . ?
