#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:14:17 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229043 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/05/7230572.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_7230572
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            'C30 H36 Cd N6 O7'
_chemical_formula_weight         705.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-12-28 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.775(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9888(3)
_cell_length_b                   10.0556(2)
_cell_length_c                   23.1510(6)
_cell_measurement_reflns_used    18126
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.1610
_cell_measurement_theta_min      3.4450
_cell_volume                     3678.58(14)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      129.6(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            51218
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.572
_diffrn_reflns_theta_min         2.901
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69980
_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    1.273
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8860
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0590
_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)+(0.0562P)²+11.4317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7292
_reflns_number_total             8860
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00269j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7230572--7230574.cif.'
_cod_database_code               7230572
_shelx_shelxl_version_number     2016/6
_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   0.883
_shelx_estimated_absorpt_t_max   0.939
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Cd1 Cd 0.55485(2) 0.30465(3) 0.34219(2) 0.02932(10) Uani 1 1 d . . . . .
O14 O 0.55754(17) 0.5494(3) 0.34784(12) 0.0306(6) Uani 1 1 d . . . . .
O16 O 0.5332(2) 0.1582(3) 0.26374(17) 0.0556(10) Uani 1 1 d . . . . .
O15 O 0.5516(2) 0.0549(3) 0.34822(14) 0.0407(7) Uani 1 1 d . . . . .
O13 O 0.54388(18) 0.4504(3) 0.26281(12) 0.0310(6) Uani 1 1 d . . . . .
N18 N 0.70105(19) 0.2949(3) 0.35526(15) 0.0277(7) Uani 1 1 d . . . . .
C17 C 0.7464(2) 0.3818(4) 0.32859(18) 0.0337(9) Uani 1 1 d . . . . .
H17 H 0.717034 0.446290 0.303159 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8306(2) 0.1997(4) 0.40240(18) 0.0335(8) Uani 1 1 d . . . . .
H20 H 0.858565 0.136024 0.428923 0.040 Uiso 1 1 calc R U . . .
C22 C 0.8340(2) 0.3816(4) 0.33659(17) 0.0302(8) Uani 1 1 d . . . . .
H22 H 0.864046 0.443784 0.316657 0.036 Uiso 1 1 calc R U . . .
C21 C 0.8770(2) 0.2890(4) 0.37416(17) 0.0285(8) Uani 1 1 d . . . . .
C1 C 0.5263(2) -0.0769(4) 0.26268(19) 0.0340(9) Uani 1 1 d . . . . .
C11 C 0.5379(2) 0.0543(4) 0.2942(2) 0.0334(9) Uani 1 1 d . . . . .
C4 C 0.5006(3) 0.6859(4) 0.2022(2) 0.0368(9) Uani 1 1 d . . . . .
H4 H 0.492204 0.603707 0.181878 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5298(2) 0.6842(3) 0.26257(17) 0.0267(7) Uani 1 1 d . . . . .
C19 C 0.7434(2) 0.2049(4) 0.39134(19) 0.0338(9) Uani 1 1 d . . . . .
H19 H 0.712040 0.142230 0.410041 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4839(3) -0.1974(4) 0.1714(2) 0.0464(11) Uani 1 1 d . . . . .
C8 C 0.4501(9) -0.3301(7) 0.0788(3) 0.136(5) Uani 1 1 d . . . . .
H8A H 0.440477 -0.321839 0.036076 0.203 Uiso 1 1 calc R U . . .
H8B H 0.405009 -0.384058 0.091178 0.203 Uiso 1 1 calc R U . . .
H8C H 0.504896 -0.372994 0.091355 0.203 Uiso 1 1 calc R U . . .
C7 C 0.4500(5) -0.1953(6) 0.1056(3) 0.075(2) Uani 1 1 d . . . . .
C10 C 0.5027(8) -0.1064(10) 0.0744(3) 0.146(5) Uani 1 1 d . . . . .
H10A H 0.561901 -0.134974 0.082482 0.220 Uiso 1 1 calc R U . . .
H10B H 0.498001 -0.014757 0.087980 0.220 Uiso 1 1 calc R U . . .
H10C H 0.482760 -0.110942 0.032293 0.220 Uiso 1 1 calc R U . . .
C9 C 0.3607(8) -0.1393(16) 0.0977(5) 0.186(6) Uani 1 1 d . U . . .
H9A H 0.361285 -0.052137 0.116686 0.280 Uiso 1 1 calc R U . . .
H9B H 0.323880 -0.199903 0.115432 0.280 Uiso 1 1 calc R U . . .
H9C H 0.339457 -0.129831 0.055925 0.280 Uiso 1 1 calc R U . . .
C2 C 0.4980(3) -0.0777(4) 0.2024(2) 0.0454(11) Uani 1 1 d . . . . .
H2 H 0.488284 0.004356 0.182111 0.054 Uiso 1 1 calc R U . . .
C6 C 0.5417(2) -0.1956(4) 0.29280(18) 0.0276(7) Uani 1 1 d . . . . .
H6 H 0.560171 -0.195120 0.333788 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5453(2) 0.5547(4) 0.29352(17) 0.0274(8) Uani 1 1 d . . . . .
N41 N 0.7563(5) 0.7209(10) 0.4754(3) 0.107(2) Uani 1 1 d . U . . .
O39 O 0.7514(5) 0.9454(9) 0.4810(3) 0.144(3) Uani 1 1 d . U . . .
C40 C 0.7890(7) 0.8381(11) 0.4877(4) 0.111(3) Uani 1 1 d . U . . .
H40 H 0.847476 0.841282 0.503241 0.133 Uiso 1 1 calc R U . . .
C42 C 0.8012(9) 0.5994(14) 0.4877(6) 0.166(5) Uani 1 1 d . U . . .
H42A H 0.842319 0.588846 0.460646 0.249 Uiso 1 1 calc R U . . .
H42B H 0.761276 0.524884 0.482876 0.249 Uiso 1 1 calc R U . . .
H42C H 0.830996 0.600925 0.527945 0.249 Uiso 1 1 calc R U . . .
C43 C 0.6688(10) 0.6982(19) 0.4577(7) 0.251(10) Uani 1 1 d . U . . .
H43A H 0.637190 0.779510 0.463314 0.377 Uiso 1 1 calc R U . . .
H43B H 0.649797 0.626196 0.481070 0.377 Uiso 1 1 calc R U . . .
H43C H 0.658690 0.673258 0.416252 0.377 Uiso 1 1 calc R U . . .
N25 N 1.0148(2) 0.3274(4) 0.34726(15) 0.0382(9) Uani 1 1 d D . . . .
O24 O 1.0056(2) 0.2356(4) 0.43489(17) 0.0610(11) Uani 1 1 d . . . . .
C23 C 0.9723(2) 0.2815(4) 0.38862(18) 0.0309(8) Uani 1 1 d D . . . .
N26 N 1.1013(2) 0.3288(6) 0.3534(2) 0.0644(15) Uani 1 1 d . . . . .
C32A C 0.3630(5) 0.4016(9) 0.2954(4) 0.035(2) Uani 0.490(6) 1 d . . P A 1
H32A H 0.391634 0.451824 0.269700 0.042 Uiso 0.490(6) 1 calc R U P A 1
N31A N 0.4077(6) 0.3218(11) 0.3328(4) 0.031(2) Uani 0.490(6) 1 d . . P A 1
C30A C 0.3662(8) 0.2585(15) 0.3696(5) 0.050(3) Uani 0.490(6) 1 d . . P A 1
H30A H 0.398489 0.206756 0.399305 0.060 Uiso 0.490(6) 1 calc R U P A 1
C33A C 0.2762(5) 0.4166(9) 0.2914(4) 0.0336(19) Uani 0.490(6) 1 d . . P A 1
H33A H 0.246721 0.477772 0.264290 0.040 Uiso 0.490(6) 1 calc R U P A 1
C27A C 0.1395(5) 0.3515(9) 0.3203(4) 0.035(2) Uani 0.490(6) 1 d . . P A 1
H27A H 0.111072 0.380550 0.283395 0.041 Uiso 0.490(6) 1 calc R U P A 1
C28A C 0.2326(5) 0.3411(9) 0.3274(4) 0.034(2) Uani 0.490(6) 1 d . . P A 1
C29A C 0.2794(6) 0.2616(12) 0.3682(5) 0.040(3) Uani 0.490(6) 1 d . . P A 1
H29A H 0.253024 0.210073 0.394695 0.048 Uiso 0.490(6) 1 calc R U P A 1
C32B C 0.3628(5) 0.4083(9) 0.3498(4) 0.039(2) Uani 0.510(6) 1 d . . P A 2
H32B H 0.385309 0.488824 0.337061 0.047 Uiso 0.510(6) 1 calc R U P A 2
N31B N 0.4140(5) 0.3082(9) 0.3612(5) 0.033(2) Uani 0.510(6) 1 d . . P A 2
C30B C 0.3821(7) 0.2031(12) 0.3859(6) 0.046(3) Uani 0.510(6) 1 d . . P A 2
H30B H 0.420175 0.133027 0.399033 0.055 Uiso 0.510(6) 1 calc R U P A 2
C33B C 0.2772(5) 0.4056(9) 0.3549(4) 0.038(2) Uani 0.510(6) 1 d . . P A 2
H33B H 0.242310 0.480690 0.344108 0.045 Uiso 0.510(6) 1 calc R U P A 2
C27B C 0.1516(5) 0.2787(8) 0.3785(4) 0.037(2) Uani 0.510(6) 1 d . . P A 2
H27B H 0.136756 0.217041 0.406383 0.045 Uiso 0.510(6) 1 calc R U P A 2
C28B C 0.2441(6) 0.2927(9) 0.3758(4) 0.032(2) Uani 0.510(6) 1 d . . P A 2
C29B C 0.2987(6) 0.1874(10) 0.3939(6) 0.053(3) Uani 0.510(6) 1 d . . P A 2
H29B H 0.279684 0.109246 0.410952 0.063 Uiso 0.510(6) 1 calc R U P A 2
O34 O 0.5695(3) 0.3013(5) 0.4429(2) 0.0787(15) Uani 1 1 d . U . . .
N36 N 0.5871(6) 0.2294(18) 0.5348(4) 0.184(6) Uani 1 1 d . U . . .
C35 C 0.5777(5) 0.237(2) 0.4749(4) 0.266(12) Uani 1 1 d . . . . .
H35 H 0.579865 0.149483 0.459232 0.319 Uiso 1 1 calc R U . . .
C38 C 0.5864(9) 0.3514(19) 0.5672(6) 0.194(8) Uani 1 1 d . U . . .
H38A H 0.580866 0.426863 0.540034 0.291 Uiso 1 1 calc R U . . .
H38B H 0.639315 0.359623 0.594502 0.291 Uiso 1 1 calc R U . . .
H38C H 0.538467 0.350919 0.588979 0.291 Uiso 1 1 calc R U . . .
C37 C 0.5973(9) 0.087(2) 0.5673(6) 0.234(10) Uani 1 1 d . U . . .
H37A H 0.606729 0.018102 0.539134 0.351 Uiso 1 1 calc R U . . .
H37B H 0.545748 0.066996 0.583650 0.351 Uiso 1 1 calc R U . . .
H37C H 0.645713 0.090167 0.598835 0.351 Uiso 1 1 calc R U . . .
H25N H 0.983(3) 0.352(4) 0.3080(11) 0.067(17) 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'
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
O34 Cd1 N18 85.55(15) . .
O34 Cd1 O16 139.54(15) . .
N18 Cd1 O16 95.88(13) . .
O34 Cd1 N31A 92.3(3) . .
N18 Cd1 N31A 177.2(3) . .
O16 Cd1 N31A 86.9(3) . .
O34 Cd1 O13 141.97(14) . .
N18 Cd1 O13 94.74(10) . .
O16 Cd1 O13 78.37(10) . .
N31A Cd1 O13 85.8(2) . .
O34 Cd1 N31B 76.4(3) . .
N18 Cd1 N31B 161.9(3) . .
O16 Cd1 N31B 97.0(3) . .
O13 Cd1 N31B 100.2(3) . .
O34 Cd1 O14 87.86(14) . .
N18 Cd1 O14 91.51(10) . .
O16 Cd1 O14 132.37(10) . .
N31A Cd1 O14 86.6(3) . .
O13 Cd1 O14 54.11(9) . .
N31B Cd1 O14 89.1(2) . .
O34 Cd1 O15 85.94(15) . .
N18 Cd1 O15 88.82(11) . .
O16 Cd1 O15 53.76(11) . .
N31A Cd1 O15 92.9(3) . .
O13 Cd1 O15 132.09(10) . .
N31B Cd1 O15 88.6(2) . .
O14 Cd1 O15 173.74(10) . .
O34 Cd1 C11 112.57(16) . .
N18 Cd1 C11 92.81(11) . .
O16 Cd1 C11 27.05(12) . .
N31A Cd1 C11 89.7(3) . .
O13 Cd1 C11 105.41(11) . .
N31B Cd1 C11 92.9(2) . .
O14 Cd1 C11 159.38(11) . .
O15 Cd1 C11 26.71(11) . .
O34 Cd1 C12 114.70(15) . .
N18 Cd1 C12 94.84(11) . .
O16 Cd1 C12 105.49(11) . .
N31A Cd1 C12 84.4(3) . .
O13 Cd1 C12 27.28(10) . .
N31B Cd1 C12 93.9(3) . .
O14 Cd1 C12 26.89(10) . .
O15 Cd1 C12 159.23(11) . .
C11 Cd1 C12 132.53(12) . .
C12 O14 Cd1 89.4(2) . .
C11 O16 Cd1 95.7(3) . .
C11 O15 Cd1 87.2(2) . .
C12 O13 Cd1 94.9(2) . .
C19 N18 C17 117.9(3) . .
C19 N18 Cd1 120.9(2) . .
C17 N18 Cd1 121.1(2) . .
N18 C17 C22 122.9(4) . .
N18 C17 H17 118.6 . .
C22 C17 H17 118.6 . .
C19 C20 C21 119.0(4) . .
C19 C20 H20 120.5 . .
C21 C20 H20 120.5 . .
C21 C22 C17 118.7(4) . .
C21 C22 H22 120.6 . .
C17 C22 H22 120.6 . .
C22 C21 C20 118.8(3) . .
C22 C21 C23 124.1(3) . .
C20 C21 C23 117.1(3) . .
C6 C1 C2 120.2(4) . .
C6 C1 C11 120.8(4) . .
C2 C1 C11 119.0(4) . .
O15 C11 O16 123.4(4) . .
O15 C11 C1 118.9(3) . .
O16 C11 C1 117.7(4) . .
O15 C11 Cd1 66.1(2) . .
O16 C11 Cd1 57.2(2) . .
C1 C11 Cd1 174.9(3) . .
C3 C4 C5 122.2(4) 1_565 .
C3 C4 H4 118.9 1_565 .
C5 C4 H4 118.9 . .
C6 C5 C4 119.2(3) 1_565 .
C6 C5 C12 121.1(3) 1_565 .
C4 C5 C12 119.7(3) . .
N18 C19 C20 122.7(4) . .
N18 C19 H19 118.6 . .
C20 C19 H19 118.6 . .
C4 C3 C2 117.6(4) 1_545 .
C4 C3 C7 122.4(4) 1_545 .
C2 C3 C7 120.0(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C7 C8 107.9(8) . .
C10 C7 C9 108.0(8) . .
C8 C7 C9 110.3(8) . .
C10 C7 C3 110.5(5) . .
C8 C7 C3 112.2(5) . .
C9 C7 C3 107.9(7) . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C1 C2 C3 121.1(4) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C1 C6 C5 119.6(4) . 1_545
C1 C6 H6 120.2 . .
C5 C6 H6 120.2 1_545 .
O14 C12 O13 121.3(3) . .
O14 C12 C5 120.9(3) . .
O13 C12 C5 117.8(3) . .
O14 C12 Cd1 63.67(19) . .
O13 C12 Cd1 57.82(19) . .
C5 C12 Cd1 172.6(3) . .
C40 N41 C43 123.7(12) . .
C40 N41 C42 124.0(10) . .
C43 N41 C42 111.5(12) . .
O39 C40 N41 126.3(11) . .
O39 C40 H40 116.8 . .
N41 C40 H40 116.8 . .
N41 C42 H42A 109.5 . .
N41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N41 C43 H43A 109.5 . .
N41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C23 N25 N26 123.0(4) . .
C23 N25 H25N 119(3) . .
N26 N25 H25N 118(3) . .
O24 C23 N25 124.1(4) . .
O24 C23 C21 120.5(4) . .
N25 C23 C21 115.4(3) . .
C27B N26 N25 137.0(8) 1_655 .
C27A N26 N25 127.1(7) 1_655 .
N31A C32A C33A 123.5(8) . .
N31A C32A H32A 118.3 . .
C33A C32A H32A 118.3 . .
C32A N31A C30A 116.4(9) . .
C32A N31A Cd1 123.1(7) . .
C30A N31A Cd1 120.2(7) . .
N31A C30A C29A 125.1(9) . .
N31A C30A H30A 117.5 . .
C29A C30A H30A 117.5 . .
C32A C33A C28A 119.2(8) . .
C32A C33A C33A 109.8(7) . 2
C28A C33A C33A 113.9(7) . 2
C32A C33A H33A 120.4 . .
C28A C33A H33A 120.4 . .
C33A C33A H33A 42.6 2 .
N26 C27A C28A 125.3(8) 1_455 .
N26 C27A H27A 117.3 1_455 .
C28A C27A H27A 117.3 . .
C29A C28A C33A 117.5(8) . .
C29A C28A C27A 123.6(8) . .
C33A C28A C27A 118.9(8) . .
C28A C29A C30A 118.0(9) . .
C28A C29A H29A 121.0 . .
C30A C29A H29A 121.0 . .
N31B C32B C33B 124.3(9) . .
N31B C32B H32B 117.8 . .
C33B C32B H32B 117.8 . .
C32B N31B C30B 115.4(9) . .
C32B N31B Cd1 124.3(7) . .
C30B N31B Cd1 120.3(7) . .
N31B C30B C29B 125.8(12) . .
N31B C30B H30B 117.1 . .
C29B C30B H30B 117.1 . .
C28B C33B C32B 119.0(8) . .
C28B C33B H33B 120.5 . .
C32B C33B H33B 120.5 . .
N26 C27B C28B 127.7(9) 1_455 .
N26 C27B H27B 116.1 1_455 .
C28B C27B H27B 116.1 . .
C33B C28B C29B 118.4(9) . .
C33B C28B C27B 122.0(9) . .
C29B C28B C27B 119.5(8) . .
C30B C29B C28B 116.4(10) . .
C30B C29B H29B 121.8 . .
C28B C29B H29B 121.8 . .
C35 O34 Cd1 138.9(13) . .
C35 N36 C38 118.2(17) . .
C35 N36 C37 120.3(17) . .
C38 N36 C37 121.4(10) . .
O34 C35 N36 141(2) . .
O34 C35 H35 109.4 . .
N36 C35 H35 109.4 . .
N36 C38 H38A 109.5 . .
N36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N36 C37 H37A 109.5 . .
N36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O34 2.309(4) .
Cd1 N18 2.313(3) .
Cd1 O16 2.323(4) .
Cd1 N31A 2.336(9) .
Cd1 O13 2.336(3) .
Cd1 N31B 2.359(8) .
Cd1 O14 2.465(3) .
Cd1 O15 2.516(3) .
Cd1 C11 2.748(4) .
Cd1 C12 2.750(4) .
O14 C12 1.244(5) .
O16 C11 1.256(5) .
O15 C11 1.237(5) .
O13 C12 1.265(4) .
N18 C19 1.343(5) .
N18 C17 1.345(5) .
C17 C22 1.385(5) .
C17 H17 0.9500 .
C20 C19 1.380(5) .
C20 C21 1.389(6) .
C20 H20 0.9500 .
C22 C21 1.383(5) .
C22 H22 0.9500 .
C21 C23 1.511(5) .
C1 C6 1.385(5) .
C1 C2 1.400(6) .
C1 C11 1.506(6) .
C4 C3 1.378(6) 1_565
C4 C5 1.404(6) .
C4 H4 0.9500 .
C5 C6 1.395(5) 1_565
C5 C12 1.489(5) .
C19 H19 0.9500 .
C3 C2 1.402(7) .
C3 C7 1.537(7) .
C8 C7 1.492(9) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C7 C10 1.488(10) .
C7 C9 1.520(14) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C2 H2 0.9500 .
C6 H6 0.9500 .
N41 C40 1.303(12) .
N41 C43 1.416(15) .
N41 C42 1.423(14) .
O39 C40 1.232(12) .
C40 H40 0.9500 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
N25 C23 1.339(5) .
N25 N26 1.368(5) .
N25 H25N 1.004(19) .
O24 C23 1.213(5) .
N26 C27B 1.047(10) 1_655
N26 C27A 1.077(10) 1_655
C32A N31A 1.310(12) .
C32A C33A 1.385(10) .
C32A H32A 0.9500 .
N31A C30A 1.319(15) .
C30A C29A 1.384(16) .
C30A H30A 0.9500 .
C33A C28A 1.391(11) .
C33A C33A 1.969(17) 2
C33A H33A 0.9500 .
C27A C28A 1.476(10) .
C27A H27A 0.9500 .
C28A C29A 1.369(13) .
C29A H29A 0.9500 .
C32B N31B 1.299(12) .
C32B C33B 1.392(11) .
C32B H32B 0.9500 .
N31B C30B 1.339(14) .
C30B C29B 1.383(13) .
C30B H30B 0.9500 .
C33B C28B 1.372(12) .
C33B H33B 0.9500 .
C27B C28B 1.497(13) .
C27B H27B 0.9500 .
C28B C29B 1.396(13) .
C29B H29B 0.9500 .
O34 C35 0.980(17) .
N36 C35 1.373(12) .
N36 C38 1.44(2) .
N36 C37 1.61(2) .
C35 H35 0.9500 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
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
C22 H22 O13 0.95 2.53 3.310(5) 139.9 2_655
C19 H19 O39 0.95 2.59 3.324(8) 134.6 1_545
C43 H43C O14 0.98 2.43 3.238(11) 139.7 .
C32A H32A O13 0.95 2.46 3.137(8) 127.8 .
C27A H27A O13 0.95 2.64 3.401(8) 137.5 2
C27B H27B O24 0.95 2.30 2.874(9) 118.3 1_455
C38 H38C O14 0.98 2.49 3.398(15) 154.5 3_666
N25 H25N O16 1.004(19) 2.55(4) 3.080(5) 113(3) 2_655
N25 H25N O13 1.004(19) 1.91(2) 2.859(5) 157(4) 2_655
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
C19 N18 C17 C22 0.4(6) . .
Cd1 N18 C17 C22 178.1(3) . .
N18 C17 C22 C21 -0.8(7) . .
C17 C22 C21 C20 0.1(6) . .
C17 C22 C21 C23 -177.4(4) . .
C19 C20 C21 C22 1.0(6) . .
C19 C20 C21 C23 178.7(4) . .
Cd1 O15 C11 O16 0.8(4) . .
Cd1 O15 C11 C1 -179.2(3) . .
Cd1 O16 C11 O15 -0.9(5) . .
Cd1 O16 C11 C1 179.1(3) . .
C6 C1 C11 O15 -8.6(6) . .
C2 C1 C11 O15 170.2(4) . .
C6 C1 C11 O16 171.4(4) . .
C2 C1 C11 O16 -9.8(6) . .
C3 C4 C5 C6 0.5(7) 1_565 1_565
C3 C4 C5 C12 179.0(4) 1_565 .
C17 N18 C19 C20 0.8(6) . .
Cd1 N18 C19 C20 -177.0(3) . .
C21 C20 C19 N18 -1.5(7) . .
C4 C3 C7 C10 -128.8(8) 1_545 .
C2 C3 C7 C10 51.8(10) . .
C4 C3 C7 C8 -8.4(10) 1_545 .
C2 C3 C7 C8 172.3(7) . .
C4 C3 C7 C9 113.3(8) 1_545 .
C2 C3 C7 C9 -66.0(9) . .
C6 C1 C2 C3 0.6(7) . .
C11 C1 C2 C3 -178.1(4) . .
C4 C3 C2 C1 -1.4(8) 1_545 .
C7 C3 C2 C1 178.0(5) . .
C2 C1 C6 C5 0.8(6) . 1_545
C11 C1 C6 C5 179.5(3) . 1_545
Cd1 O14 C12 O13 -5.2(4) . .
Cd1 O14 C12 C5 173.3(3) . .
Cd1 O13 C12 O14 5.5(4) . .
Cd1 O13 C12 C5 -173.1(3) . .
C6 C5 C12 O14 10.3(6) 1_565 .
C4 C5 C12 O14 -168.1(4) . .
C6 C5 C12 O13 -171.1(3) 1_565 .
C4 C5 C12 O13 10.4(5) . .
C43 N41 C40 O39 -6.7(19) . .
C42 N41 C40 O39 -175.6(11) . .
N26 N25 C23 O24 -0.8(7) . .
N26 N25 C23 C21 179.6(4) . .
C22 C21 C23 O24 153.1(5) . .
C20 C21 C23 O24 -24.4(6) . .
C22 C21 C23 N25 -27.3(6) . .
C20 C21 C23 N25 155.2(4) . .
C23 N25 N26 C27B 21.8(11) . 1_655
C23 N25 N26 C27A 171.1(8) . 1_655
C33A C32A N31A C30A -3.0(17) . .
C33A C32A N31A Cd1 -177.1(7) . .
C32A N31A C30A C29A 6(2) . .
Cd1 N31A C30A C29A 180.0(11) . .
N31A C32A C33A C28A -1.9(15) . .
N31A C32A C33A C33A -136.0(9) . 2
C32A C33A C28A C29A 4.4(14) . .
C33A C33A C28A C29A 136.7(9) 2 .
C32A C33A C28A C27A -176.2(8) . .
C33A C33A C28A C27A -44.0(10) 2 .
N26 C27A C28A C29A 22.9(16) 1_455 .
N26 C27A C28A C33A -156.5(10) 1_455 .
C33A C28A C29A C30A -2.0(17) . .
C27A C28A C29A C30A 178.6(11) . .
N31A C30A C29A C28A -3(2) . .
C33B C32B N31B C30B -8.2(16) . .
C33B C32B N31B Cd1 172.6(7) . .
C32B N31B C30B C29B 7.5(18) . .
Cd1 N31B C30B C29B -173.2(10) . .
N31B C32B C33B C28B 3.1(15) . .
C32B C33B C28B C29B 3.3(14) . .
C32B C33B C28B C27B -175.6(8) . .
N26 C27B C28B C33B 24.0(16) 1_455 .
N26 C27B C28B C29B -154.9(11) 1_455 .
N31B C30B C29B C28B -1.6(19) . .
C33B C28B C29B C30B -3.9(16) . .
C27B C28B C29B C30B 175.0(10) . .
Cd1 O34 C35 N36 179.5(9) . .
C38 N36 C35 O34 -1(2) . .
C37 N36 C35 O34 178.6(13) . .
