#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:14:17 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229043 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/05/7230574.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_7230574
loop_
_publ_author_name
'Roztocki, Kornel'
'Lupa, Magdalena'
'Hodorowicz, Maciej'
'Senkovska, Irena'
'Kaskel, Stefan'
'Matoga, Dariusz'
_publ_section_title
;
 Bulky substituent and solvent-induced alternative nodes for layered
 Cd--isophthalate/acylhydrazone frameworks
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              2841
_journal_paper_doi               10.1039/C8CE00269J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C46 H28 Cd2 N9 O12'
_chemical_formula_weight         1123.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-01-12 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.506(2)
_cell_angle_beta                 94.778(2)
_cell_angle_gamma                102.756(2)
_cell_formula_units_Z            1
_cell_length_a                   9.3264(2)
_cell_length_b                   10.3880(2)
_cell_length_c                   12.3659(2)
_cell_measurement_reflns_used    22556
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.4450
_cell_measurement_theta_min      3.0350
_cell_volume                     1118.97(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47522
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.667
_diffrn_reflns_theta_min         4.062
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       prism
_exptl_crystal_F_000             559
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.702
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5451
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0374P)²+2.5770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4878
_reflns_number_total             5451
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00269j2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7230572--7230574.cif.'
_cod_database_code               7230574
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.821
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
Cd1 Cd 0.89135(2) 0.09294(2) 0.40652(2) 0.01316(7) Uani 1 1 d . . .
O13 O 0.7622(3) -0.1267(2) 0.33305(18) 0.0229(5) Uani 1 1 d . . .
O16 O 0.7218(2) 0.1657(2) 0.29225(18) 0.0192(4) Uani 1 1 d . . .
N31 N 1.0317(3) 0.0575(3) 0.2579(2) 0.0189(5) Uani 1 1 d . . .
O15 O 0.9040(3) 0.3240(2) 0.40974(19) 0.0225(5) Uani 1 1 d . . .
O24 O 0.6177(3) 0.2792(3) 0.9384(2) 0.0345(6) Uani 1 1 d . . .
N25 N 0.4440(3) 0.0758(3) 0.8731(2) 0.0185(5) Uani 1 1 d D . .
C1 C 0.7366(3) 0.4001(3) 0.2979(2) 0.0147(5) Uani 1 1 d . . .
N26 N 1.3782(3) 0.1023(3) -0.0308(2) 0.0203(5) Uani 1 1 d . . .
C22 C 0.5927(4) 0.0221(3) 0.6733(3) 0.0245(7) Uani 1 1 d . . .
H22 H 0.524958 -0.055617 0.683093 0.029 Uiso 1 1 calc R U .
N18 N 0.7599(3) 0.1165(3) 0.5598(2) 0.0193(5) Uani 1 1 d . . .
C27 C 1.2728(3) 0.0044(3) -0.0227(2) 0.0202(6) Uani 1 1 d . . .
H27 H 1.246784 -0.081078 -0.079335 0.024 Uiso 1 1 calc R U .
C30 C 1.1255(4) 0.1647(4) 0.2392(3) 0.0323(8) Uani 1 1 d . . .
H30 H 1.136644 0.253078 0.289622 0.039 Uiso 1 1 calc R U .
C28 C 1.1922(3) 0.0253(3) 0.0753(2) 0.0189(6) Uani 1 1 d . . .
C29 C 1.2069(4) 0.1537(4) 0.1502(3) 0.0306(8) Uani 1 1 d . . .
H29 H 1.272222 0.232844 0.140507 0.037 Uiso 1 1 calc R U .
C3 C 0.5758(3) 0.4628(3) 0.1675(3) 0.0199(6) Uani 1 1 d . . .
H3 H 0.500816 0.437178 0.103706 0.024 Uiso 1 1 calc R U .
C17 C 0.6642(4) 0.0114(3) 0.5785(3) 0.0252(7) Uani 1 1 d . . .
H17 H 0.643688 -0.075564 0.524162 0.030 Uiso 1 1 calc R U .
C6 C 0.7976(3) 0.5387(3) 0.3548(2) 0.0145(5) Uani 1 1 d . . .
H6 H 0.873155 0.564100 0.418187 0.017 Uiso 1 1 calc R U .
C5 C 0.7470(3) -0.3608(3) 0.3180(2) 0.0140(5) Uani 1 1 d . . .
C23 C 0.5613(3) 0.1745(3) 0.8634(2) 0.0188(6) Uani 1 1 d . . .
C21 C 0.6222(3) 0.1483(3) 0.7532(2) 0.0181(6) Uani 1 1 d . . .
C12 C 0.8080(3) -0.2102(3) 0.3771(2) 0.0147(5) Uani 1 1 d . . .
C4 C 0.6366(3) 0.6006(3) 0.2234(2) 0.0181(6) Uani 1 1 d . . .
H4 H 0.603189 0.669170 0.197562 0.022 Uiso 1 1 calc R U .
C33 C 1.0948(4) -0.0864(3) 0.0942(3) 0.0290(8) Uani 1 1 d . . .
H33 H 1.080948 -0.175780 0.044798 0.035 Uiso 1 1 calc R U .
C2 C 0.6250(3) 0.3626(3) 0.2050(2) 0.0175(6) Uani 1 1 d . . .
H2 H 0.582729 0.268288 0.167464 0.021 Uiso 1 1 calc R U .
C11 C 0.7914(3) 0.2902(3) 0.3363(2) 0.0156(5) Uani 1 1 d . . .
C32 C 1.0180(4) -0.0662(3) 0.1858(3) 0.0273(7) Uani 1 1 d . . .
H32 H 0.952581 -0.143706 0.198046 0.033 Uiso 1 1 calc R U .
C20 C 0.7195(4) 0.2584(4) 0.7328(3) 0.0322(8) Uani 1 1 d . . .
H20 H 0.741190 0.346763 0.785300 0.039 Uiso 1 1 calc R U .
C19 C 0.7843(5) 0.2392(4) 0.6362(3) 0.0325(8) Uani 1 1 d . . .
H19 H 0.849341 0.316177 0.622814 0.039 Uiso 1 1 calc R U .
O14 O 1.1013(3) 0.1750(2) 0.5341(2) 0.0271(5) Uani 1 1 d . . .
N41 N 0.500000 0.500000 0.500000 0.0468(12) Uiso 1 2 d DS . P
O39 O 0.3194(11) 0.4752(11) 0.3588(8) 0.184(3) Uiso 1 1 d D . .
C43 C 0.5356(11) 0.6614(9) 0.5346(8) 0.112(3) Uiso 1 1 d D . .
C40 C 0.3977(13) 0.4208(13) 0.4199(10) 0.151(4) Uiso 1 1 d D . .
C42 C 0.5832(17) 0.4295(17) 0.5591(13) 0.186(6) Uiso 1 1 d D . .
H25N H 0.401(4) -0.005(3) 0.809(2) 0.026(10) Uiso 1 1 d 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
O13 Cd1 O14 127.86(8) . .
O13 Cd1 N18 91.31(9) . .
O14 Cd1 N18 87.02(9) . .
O13 Cd1 N31 87.02(9) . .
O14 Cd1 N31 90.78(9) . .
N18 Cd1 N31 175.58(9) . .
O13 Cd1 O15 145.35(8) . .
O14 Cd1 O15 86.79(8) . .
N18 Cd1 O15 89.95(9) . .
N31 Cd1 O15 93.76(9) . .
O13 Cd1 O16 90.30(8) . .
O14 Cd1 O16 141.80(8) . .
N18 Cd1 O16 94.43(8) . .
N31 Cd1 O16 89.67(8) . .
O15 Cd1 O16 55.09(7) . .
O13 Cd1 C11 118.02(8) . .
O14 Cd1 C11 114.12(9) . .
N18 Cd1 C11 92.33(9) . .
N31 Cd1 C11 92.07(9) . .
O15 Cd1 C11 27.35(8) . .
O16 Cd1 C11 27.73(8) . .
C12 O13 Cd1 114.03(19) . .
C11 O16 Cd1 90.56(17) . .
C30 N31 C32 117.3(3) . .
C30 N31 Cd1 119.8(2) . .
C32 N31 Cd1 122.9(2) . .
C11 O15 Cd1 92.43(17) . .
C23 N25 N26 117.7(3) . 1_456
C23 N25 H25N 120(2) . .
N26 N25 H25N 122(2) 1_456 .
C2 C1 C6 120.2(3) . .
C2 C1 C11 119.6(3) . .
C6 C1 C11 120.2(3) . .
C27 N26 N25 115.6(3) . 1_654
C21 C22 C17 118.7(3) . .
C21 C22 H22 120.7 . .
C17 C22 H22 120.7 . .
C17 N18 C19 117.3(3) . .
C17 N18 Cd1 122.9(2) . .
C19 N18 Cd1 119.7(2) . .
N26 C27 C28 119.4(3) . .
N26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
N31 C30 C29 123.5(3) . .
N31 C30 H30 118.3 . .
C29 C30 H30 118.3 . .
C33 C28 C29 117.5(3) . .
C33 C28 C27 119.6(3) . .
C29 C28 C27 122.9(3) . .
C30 C29 C28 119.3(3) . .
C30 C29 H29 120.4 . .
C28 C29 H29 120.4 . .
C2 C3 C4 119.8(3) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
N18 C17 C22 123.5(3) . .
N18 C17 H17 118.3 . .
C22 C17 H17 118.3 . .
C5 C6 C1 119.6(3) 1_565 .
C5 C6 H6 120.2 1_565 .
C1 C6 H6 120.2 . .
C6 C5 C4 119.7(3) 1_545 1_545
C6 C5 C12 121.7(3) 1_545 .
C4 C5 C12 118.6(3) 1_545 .
O24 C23 N25 123.5(3) . .
O24 C23 C21 120.0(3) . .
N25 C23 C21 116.6(3) . .
C22 C21 C20 117.9(3) . .
C22 C21 C23 125.0(3) . .
C20 C21 C23 117.0(3) . .
O14 C12 O13 123.9(3) 2_756 .
O14 C12 C5 119.2(3) 2_756 .
O13 C12 C5 116.9(3) . .
C3 C4 C5 120.4(3) . 1_565
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 1_565 .
C32 C33 C28 119.5(3) . .
C32 C33 H33 120.3 . .
C28 C33 H33 120.3 . .
C3 C2 C1 120.2(3) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
O15 C11 O16 121.9(3) . .
O15 C11 C1 119.5(3) . .
O16 C11 C1 118.6(3) . .
O15 C11 Cd1 60.21(15) . .
O16 C11 Cd1 61.71(15) . .
C1 C11 Cd1 179.7(2) . .
N31 C32 C33 123.0(3) . .
N31 C32 H32 118.5 . .
C33 C32 H32 118.5 . .
C19 C20 C21 119.7(3) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
N18 C19 C20 122.9(3) . .
N18 C19 H19 118.6 . .
C20 C19 H19 118.6 . .
C12 O14 Cd1 163.6(2) 2_756 .
C40 N41 C40 180.0(9) . 2_666
C40 N41 C42 114.9(8) . .
C40 N41 C42 65.1(8) 2_666 .
C40 N41 C42 65.1(8) . 2_666
C40 N41 C42 114.9(8) 2_666 2_666
C42 N41 C42 180.0 . 2_666
C40 N41 C43 55.7(6) . 2_666
C40 N41 C43 124.3(6) 2_666 2_666
C42 N41 C43 59.2(7) . 2_666
C42 N41 C43 120.8(7) 2_666 2_666
C40 N41 C43 124.3(6) . .
C40 N41 C43 55.7(6) 2_666 .
C42 N41 C43 120.8(7) . .
C42 N41 C43 59.2(7) 2_666 .
C43 N41 C43 180.0 2_666 .
C40 O39 C42 67.8(9) . 2_666
C40 C43 C42 107.7(9) 2_666 2_666
C40 C43 N41 51.4(6) 2_666 .
C42 C43 N41 56.2(6) 2_666 .
N41 C40 O39 119.4(11) . .
N41 C40 C43 72.9(7) . 2_666
O39 C40 C43 167.4(12) . 2_666
N41 C40 C42 62.7(8) . 2_666
O39 C40 C42 56.8(8) . 2_666
C43 C40 C42 135.6(11) 2_666 2_666
O39 C42 N41 107.5(11) 2_666 .
O39 C42 C40 55.4(8) 2_666 2_666
N41 C42 C40 52.1(6) . 2_666
O39 C42 C43 171.9(12) 2_666 2_666
N41 C42 C43 64.6(7) . 2_666
C40 C42 C43 116.7(10) 2_666 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O13 2.247(2) .
Cd1 O14 2.264(2) .
Cd1 N18 2.333(2) .
Cd1 N31 2.346(2) .
Cd1 O15 2.367(2) .
Cd1 O16 2.400(2) .
Cd1 C11 2.725(3) .
O13 C12 1.263(4) .
O16 C11 1.268(4) .
N31 C30 1.338(4) .
N31 C32 1.341(4) .
O15 C11 1.253(4) .
O24 C23 1.216(4) .
N25 C23 1.361(4) .
N25 N26 1.377(3) 1_456
N25 H25N 0.979(19) .
C1 C2 1.397(4) .
C1 C6 1.398(4) .
C1 C11 1.509(4) .
N26 C27 1.279(4) .
C22 C21 1.385(4) .
C22 C17 1.388(4) .
C22 H22 0.9500 .
N18 C17 1.332(4) .
N18 C19 1.342(4) .
C27 C28 1.474(4) .
C27 H27 0.9500 .
C30 C29 1.384(5) .
C30 H30 0.9500 .
C28 C33 1.390(5) .
C28 C29 1.391(4) .
C29 H29 0.9500 .
C3 C2 1.388(4) .
C3 C4 1.389(4) .
C3 H3 0.9500 .
C17 H17 0.9500 .
C6 C5 1.393(4) 1_565
C6 H6 0.9500 .
C5 C4 1.404(4) 1_545
C5 C12 1.506(4) .
C23 C21 1.505(4) .
C21 C20 1.385(5) .
C12 O14 1.250(4) 2_756
C4 H4 0.9500 .
C33 C32 1.386(4) .
C33 H33 0.9500 .
C2 H2 0.9500 .
C32 H32 0.9500 .
C20 C19 1.374(5) .
C20 H20 0.9500 .
C19 H19 0.9500 .
N41 C40 1.287(11) .
N41 C40 1.287(11) 2_666
N41 C42 1.448(12) .
N41 C42 1.448(12) 2_666
N41 C43 1.573(9) 2_666
N41 C43 1.573(9) .
O39 C40 1.315(12) .
O39 C42 1.336(17) 2_666
C43 C40 1.360(14) 2_666
C43 C42 1.496(18) 2_666
C40 C42 1.479(18) 2_666
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C22 H22 O16 0.95 2.41 3.270(4) 149.7 2_656 yes
C27 H27 O16 0.95 2.62 3.369(4) 135.9 2_755 yes
C30 H30 O39 0.95 2.45 3.232(12) 139.8 1_655 yes
C32 H32 O13 0.95 2.54 3.168(4) 123.7 . yes
N25 H25N O16 0.979(19) 1.88(2) 2.839(3) 165(3) 2_656 yes
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_4
N25 N26 C27 C28 -177.7(3) 1_654 .
C32 N31 C30 C29 0.2(6) . .
Cd1 N31 C30 C29 -176.8(3) . .
N26 C27 C28 C33 -169.6(3) . .
N26 C27 C28 C29 11.5(5) . .
N31 C30 C29 C28 0.1(6) . .
C33 C28 C29 C30 0.0(5) . .
C27 C28 C29 C30 179.0(3) . .
C19 N18 C17 C22 -1.7(5) . .
Cd1 N18 C17 C22 175.6(3) . .
C21 C22 C17 N18 -0.2(5) . .
C2 C1 C6 C5 -0.3(4) . 1_565
C11 C1 C6 C5 179.5(3) . 1_565
N26 N25 C23 O24 6.0(5) 1_456 .
N26 N25 C23 C21 -174.7(2) 1_456 .
C17 C22 C21 C20 1.4(5) . .
C17 C22 C21 C23 -176.0(3) . .
O24 C23 C21 C22 163.7(3) . .
N25 C23 C21 C22 -15.7(5) . .
O24 C23 C21 C20 -13.8(5) . .
N25 C23 C21 C20 166.8(3) . .
Cd1 O13 C12 O14 12.0(4) . 2_756
Cd1 O13 C12 C5 -168.53(18) . .
C6 C5 C12 O14 -5.0(4) 1_545 2_756
C4 C5 C12 O14 175.1(3) 1_545 2_756
C6 C5 C12 O13 175.5(3) 1_545 .
C4 C5 C12 O13 -4.4(4) 1_545 .
C2 C3 C4 C5 -0.3(5) . 1_565
C29 C28 C33 C32 -0.4(5) . .
C27 C28 C33 C32 -179.4(3) . .
C4 C3 C2 C1 -0.8(5) . .
C6 C1 C2 C3 1.1(4) . .
C11 C1 C2 C3 -178.7(3) . .
Cd1 O15 C11 O16 -0.5(3) . .
Cd1 O15 C11 C1 179.9(2) . .
Cd1 O16 C11 O15 0.5(3) . .
Cd1 O16 C11 C1 -179.9(2) . .
C2 C1 C11 O15 170.7(3) . .
C6 C1 C11 O15 -9.0(4) . .
C2 C1 C11 O16 -8.9(4) . .
C6 C1 C11 O16 171.4(3) . .
C30 N31 C32 C33 -0.5(5) . .
Cd1 N31 C32 C33 176.4(3) . .
C28 C33 C32 N31 0.6(6) . .
C22 C21 C20 C19 -0.8(5) . .
C23 C21 C20 C19 176.8(3) . .
C17 N18 C19 C20 2.4(6) . .
Cd1 N18 C19 C20 -175.0(3) . .
C21 C20 C19 N18 -1.1(6) . .
C40 N41 C43 C40 179.999(6) . 2_666
C42 N41 C43 C40 0.3(12) . 2_666
C42 N41 C43 C40 -179.7(12) 2_666 2_666
C40 N41 C43 C42 -0.3(12) . 2_666
C40 N41 C43 C42 179.7(12) 2_666 2_666
C42 N41 C43 C42 179.999(6) . 2_666
C42 N41 C40 O39 -177.7(11) . .
C42 N41 C40 O39 2.3(11) 2_666 .
C43 N41 C40 O39 -177.4(16) 2_666 .
C43 N41 C40 O39 2.6(16) . .
C42 N41 C40 C43 -0.3(11) . 2_666
C42 N41 C40 C43 179.7(11) 2_666 2_666
C43 N41 C40 C43 179.998(3) . 2_666
C42 N41 C40 C42 180.001(5) . 2_666
C43 N41 C40 C42 -179.7(11) 2_666 2_666
C43 N41 C40 C42 0.3(11) . 2_666
C42 O39 C40 N41 -2.4(12) 2_666 .
C42 O39 C40 C43 -171(6) 2_666 2_666
C40 N41 C42 O39 -177.9(10) . 2_666
C40 N41 C42 O39 2.1(10) 2_666 2_666
C43 N41 C42 O39 -178.2(14) 2_666 2_666
C43 N41 C42 O39 1.8(14) . 2_666
C40 N41 C42 C40 180.001(8) . 2_666
C43 N41 C42 C40 179.7(11) 2_666 2_666
C43 N41 C42 C40 -0.3(11) . 2_666
C40 N41 C42 C43 0.3(11) . 2_666
C40 N41 C42 C43 -179.7(11) 2_666 2_666
C43 N41 C42 C43 180.001(5) . 2_666
