# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1813611'
_audit_update_record             
;
2017-12-28 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H36 Cd N6 O7'
_chemical_formula_weight         705.05

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   15.9888(3)
_cell_length_b                   10.0556(2)
_cell_length_c                   23.1510(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.775(2)
_cell_angle_gamma                90
_cell_volume                     3678.58(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    18126
_cell_measurement_theta_min      3.4450
_cell_measurement_theta_max      28.1610

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.641
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69980
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      129.6(8)
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3756
_diffrn_reflns_number            51218
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.901
_diffrn_reflns_theta_max         28.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8860
_reflns_number_gt                7292
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+11.4317P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8860
_refine_ls_number_parameters     472
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1520
_refine_ls_wR_factor_gt          0.1426
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 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_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
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_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
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) . . . . ?

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

_refine_diff_density_max         1.427
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.102



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1813612'
_audit_update_record             
;
2017-12-28 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H33 Cd N5 O9'
_chemical_formula_weight         683.98

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2150(2)
_cell_length_b                   11.9013(2)
_cell_length_c                   12.6419(2)
_cell_angle_alpha                80.6080(10)
_cell_angle_beta                 84.6970(10)
_cell_angle_gamma                80.6600(10)
_cell_volume                     1492.76(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6517
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.791
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ and ο scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            12574
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.368
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6818
_reflns_number_gt                6696
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+1.9437P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6818
_refine_ls_number_parameters     404
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.11707(2) 0.09622(2) 0.04183(2) 0.00794(5) Uani 1 1 d . . . . .
O15 O 0.34973(13) 0.08910(12) 0.04237(12) 0.0154(3) Uani 1 1 d . . . . .
O14 O -0.07222(13) 0.20868(11) 0.09503(11) 0.0133(3) Uani 1 1 d . . . . .
O16 O 0.22264(14) 0.23807(14) 0.09864(15) 0.0249(3) Uani 1 1 d . . . . .
O24 O 0.21612(18) 0.40612(14) -0.49555(13) 0.0290(4) Uani 1 1 d . . . . .
O13 O 0.14903(13) -0.06375(11) -0.04461(11) 0.0141(3) Uani 1 1 d . . . . .
N25 N 0.10152(18) 0.55523(15) -0.41844(14) 0.0159(3) Uani 1 1 d . . . . .
N26 N 0.12187(17) -0.36990(15) 0.48914(13) 0.0162(3) Uani 1 1 d . . . . .
N18 N 0.10503(16) 0.20736(14) -0.12656(13) 0.0133(3) Uani 1 1 d . . . . .
N31 N 0.10905(16) -0.02545(14) 0.20330(13) 0.0122(3) Uani 1 1 d . . . . .
C11 C 0.33524(18) 0.18267(16) 0.08094(15) 0.0123(3) Uani 1 1 d . . . . .
C32 C 0.0276(2) 0.00392(16) 0.28719(15) 0.0150(4) Uani 1 1 d . . . . .
H32 H -0.020841 0.079634 0.281573 0.018 Uiso 1 1 calc R U . . .
C2 C 0.44035(18) 0.33496(16) 0.13988(16) 0.0150(4) Uani 1 1 d . . . . .
H2 H 0.353060 0.373567 0.154005 0.018 Uiso 1 1 calc R U . . .
C1 C 0.45657(18) 0.22942(16) 0.10236(15) 0.0126(3) Uani 1 1 d . . . . .
C8 C 0.3993(2) 0.5762(2) 0.1650(2) 0.0314(5) Uani 1 1 d . . . . .
H8A H 0.325205 0.542398 0.205841 0.047 Uiso 1 1 calc R U . . .
H8B H 0.391128 0.578794 0.087942 0.047 Uiso 1 1 calc R U . . .
H8C H 0.397308 0.654503 0.180495 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5317(2) 0.50218(17) 0.19735(18) 0.0199(4) Uani 1 1 d . . . . .
C17 C 0.0372(2) 0.31478(17) -0.13582(16) 0.0162(4) Uani 1 1 d . . . . .
H17 H -0.018521 0.337176 -0.076096 0.019 Uiso 1 1 calc R U . . .
C5 C 0.69362(17) 0.21838(15) 0.10079(14) 0.0105(3) Uani 1 1 d . . . . .
C27 C 0.0651(2) -0.26551(17) 0.48871(15) 0.0164(4) Uani 1 1 d . . . . .
H27 H 0.012977 -0.242636 0.549927 0.020 Uiso 1 1 calc R U . . .
C3 C 0.54915(19) 0.38529(16) 0.15721(16) 0.0147(4) Uani 1 1 d . . . . .
C22 C 0.0449(2) 0.39454(16) -0.22865(16) 0.0162(4) Uani 1 1 d . . . . .
H22 H -0.005544 0.469358 -0.232597 0.019 Uiso 1 1 calc R U . . .
C6 C 0.58379(18) 0.17043(15) 0.08192(15) 0.0109(3) Uani 1 1 d . . . . .
H6 H 0.595297 0.098869 0.055608 0.013 Uiso 1 1 calc R U . . .
C19 C 0.1814(2) 0.17619(17) -0.21216(16) 0.0158(4) Uani 1 1 d . . . . .
H19 H 0.228042 0.099850 -0.207124 0.019 Uiso 1 1 calc R U . . .
C30 C 0.17874(19) -0.13215(16) 0.21293(15) 0.0138(3) Uani 1 1 d . . . . .
H30 H 0.237290 -0.153388 0.154230 0.017 Uiso 1 1 calc R U . . .
C33 C 0.0110(2) -0.07154(17) 0.38171(16) 0.0164(4) Uani 1 1 d . . . . .
H33 H -0.048379 -0.048020 0.439077 0.020 Uiso 1 1 calc R U . . .
C23 C 0.1526(2) 0.44269(17) -0.41869(16) 0.0162(4) Uani 1 1 d . . . . .
C29 C 0.16894(19) -0.21226(16) 0.30447(15) 0.0145(4) Uani 1 1 d . . . . .
H29 H 0.220130 -0.286783 0.308326 0.017 Uiso 1 1 calc R U . . .
C28 C 0.08292(19) -0.18245(16) 0.39129(15) 0.0135(3) Uani 1 1 d . . . . .
C4 C -0.32447(18) 0.32472(16) 0.13781(16) 0.0135(3) Uani 1 1 d . . . . .
H4 H -0.248687 0.356482 0.150056 0.016 Uiso 1 1 calc R U . . .
C20 C 0.1953(2) 0.25055(17) -0.30767(16) 0.0166(4) Uani 1 1 d . . . . .
H20 H 0.250005 0.225335 -0.366794 0.020 Uiso 1 1 calc R U . . .
C12 C -0.16757(17) 0.15912(15) 0.07881(14) 0.0093(3) Uani 1 1 d . . . . .
C21 C 0.12789(19) 0.36278(16) -0.31561(15) 0.0141(4) Uani 1 1 d . . . . .
C9 C 0.6425(2) 0.56985(19) 0.1470(2) 0.0286(5) Uani 1 1 d . . . . .
H9A H 0.626586 0.646373 0.169079 0.043 Uiso 1 1 calc R U . . .
H9B H 0.643828 0.577911 0.068520 0.043 Uiso 1 1 calc R U . . .
H9C H 0.728206 0.528696 0.171055 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5369(3) 0.4816(2) 0.3195(2) 0.0377(6) Uani 1 1 d . . . . .
H10A H 0.620552 0.432790 0.339140 0.057 Uiso 1 1 calc R U . . .
H10B H 0.461903 0.443209 0.352309 0.057 Uiso 1 1 calc R U . . .
H10C H 0.531553 0.555567 0.345389 0.057 Uiso 1 1 calc R U . . .
O39 O 0.2886(2) 0.0612(2) 0.47399(19) 0.0496(5) Uani 1 1 d . . . . .
N41 N 0.3857(2) -0.1258(2) 0.49752(17) 0.0351(5) Uani 1 1 d . . . . .
C40 C 0.3504(3) -0.0254(3) 0.4390(2) 0.0378(6) Uani 1 1 d . . . . .
H40 H 0.373974 -0.018538 0.363977 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4541(3) -0.2240(3) 0.4495(2) 0.0400(6) Uani 1 1 d . . . . .
H42A H 0.469675 -0.200952 0.371860 0.060 Uiso 1 1 calc R U . . .
H42B H 0.399237 -0.285899 0.462615 0.060 Uiso 1 1 calc R U . . .
H42C H 0.539444 -0.251488 0.481467 0.060 Uiso 1 1 calc R U . . .
C43 C 0.6438(3) 0.1433(3) 0.3862(2) 0.0493(8) Uani 1 1 d . . . . .
H43A H 0.673131 0.068592 0.361911 0.074 Uiso 1 1 calc R U . . .
H43B H 0.714355 0.191369 0.368030 0.074 Uiso 1 1 calc R U . . .
H43C H 0.563610 0.181665 0.350680 0.074 Uiso 1 1 calc R U . . .
O99 O 0.49533(17) 0.89499(15) 0.17108(14) 0.0284(4) Uani 1 1 d D . . . .
O98 O 0.0097(2) 0.32094(16) 0.25423(15) 0.0338(4) Uani 1 1 d . . . . .
O97 O 0.2480(2) 0.2685(2) 0.34646(17) 0.0488(5) Uani 1 1 d D . . . .
H25N H 0.062(3) 0.580(3) -0.367(3) 0.031(8) Uiso 1 1 d . . . . .
H97B H 0.237(4) 0.319(3) 0.404(3) 0.075(13) Uiso 1 1 d D . . . .
H97A H 0.281(5) 0.190(2) 0.390(3) 0.110(19) Uiso 1 1 d D . . . .
H99B H 0.441(3) 0.965(2) 0.141(3) 0.058(11) Uiso 1 1 d D . . . .
H99A H 0.559(3) 0.879(4) 0.113(3) 0.080(14) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O14 2.2795(13) . ?
Cd1 N31 2.3050(16) . ?
Cd1 O13 2.3101(13) . ?
Cd1 N18 2.3180(16) . ?
Cd1 O15 2.3649(13) . ?
Cd1 O16 2.3788(14) . ?
Cd1 C11 2.7173(18) . ?
O15 C11 1.269(2) . ?
O14 C12 1.265(2) . ?
O16 C11 1.250(2) . ?
O24 C23 1.218(3) . ?
O13 C12 1.260(2) 2 ?
N25 C23 1.357(3) . ?
N25 N26 1.370(2) 1_564 ?
N25 H25N 0.81(3) . ?
N26 C27 1.282(3) . ?
N18 C19 1.341(3) . ?
N18 C17 1.344(2) . ?
N31 C32 1.343(2) . ?
N31 C30 1.344(2) . ?
C11 C1 1.501(2) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C2 C1 1.394(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9500 . ?
C1 C6 1.396(2) . ?
C8 C7 1.539(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 C9 1.527(3) . ?
C7 C10 1.528(3) . ?
C7 C3 1.535(3) . ?
C17 C22 1.388(3) . ?
C17 H17 0.9500 . ?
C5 C6 1.394(2) . ?
C5 C4 1.399(2) 1_655 ?
C5 C12 1.501(2) 1_655 ?
C27 C28 1.465(3) . ?
C27 H27 0.9500 . ?
C3 C4 1.394(3) 1_655 ?
C22 C21 1.389(3) . ?
C22 H22 0.9500 . ?
C6 H6 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C30 C29 1.381(3) . ?
C30 H30 0.9500 . ?
C33 C28 1.395(3) . ?
C33 H33 0.9500 . ?
C23 C21 1.510(3) . ?
C29 C28 1.396(3) . ?
C29 H29 0.9500 . ?
C4 H4 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O39 C40 1.242(4) . ?
N41 C40 1.314(4) . ?
N41 C42 1.453(4) . ?
N41 C43 1.461(3) 2_656 ?
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 . ?
O99 H99B 0.969(18) . ?
O99 H99A 0.960(18) . ?
O97 H97B 0.998(18) . ?
O97 H97A 1.028(19) . ?

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
O14 Cd1 N31 90.58(5) . . ?
O14 Cd1 O13 131.33(5) . . ?
N31 Cd1 O13 88.47(5) . . ?
O14 Cd1 N18 87.96(5) . . ?
N31 Cd1 N18 172.96(5) . . ?
O13 Cd1 N18 87.33(5) . . ?
O14 Cd1 O15 138.26(5) . . ?
N31 Cd1 O15 92.07(5) . . ?
O13 Cd1 O15 90.38(5) . . ?
N18 Cd1 O15 93.60(5) . . ?
O14 Cd1 O16 83.19(5) . . ?
N31 Cd1 O16 97.89(6) . . ?
O13 Cd1 O16 145.01(5) . . ?
N18 Cd1 O16 88.78(6) . . ?
O15 Cd1 O16 55.19(5) . . ?
O14 Cd1 C11 110.48(5) . . ?
N31 Cd1 C11 95.11(6) . . ?
O13 Cd1 C11 118.06(5) . . ?
N18 Cd1 C11 91.84(6) . . ?
O15 Cd1 C11 27.82(5) . . ?
O16 Cd1 C11 27.37(5) . . ?
C11 O15 Cd1 91.73(11) . . ?
C12 O14 Cd1 106.02(11) . . ?
C11 O16 Cd1 91.57(11) . . ?
C12 O13 Cd1 171.97(13) 2 . ?
C23 N25 N26 117.29(18) . 1_564 ?
C23 N25 H25N 124(2) . . ?
N26 N25 H25N 119(2) 1_564 . ?
C27 N26 N25 116.21(18) . 1_546 ?
C19 N18 C17 117.86(17) . . ?
C19 N18 Cd1 121.97(13) . . ?
C17 N18 Cd1 119.19(13) . . ?
C32 N31 C30 118.02(16) . . ?
C32 N31 Cd1 121.53(12) . . ?
C30 N31 Cd1 120.24(12) . . ?
O16 C11 O15 121.47(17) . . ?
O16 C11 C1 119.46(17) . . ?
O15 C11 C1 119.04(16) . . ?
O16 C11 Cd1 61.05(10) . . ?
O15 C11 Cd1 60.45(9) . . ?
C1 C11 Cd1 179.48(14) . . ?
N31 C32 C33 122.83(18) . . ?
N31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C1 C2 C3 121.62(17) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C2 C1 C6 120.32(17) . . ?
C2 C1 C11 118.82(16) . . ?
C6 C1 C11 120.84(16) . . ?
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 . . ?
C9 C7 C10 109.3(2) . . ?
C9 C7 C3 110.30(17) . . ?
C10 C7 C3 108.89(18) . . ?
C9 C7 C8 106.92(19) . . ?
C10 C7 C8 110.3(2) . . ?
C3 C7 C8 111.12(17) . . ?
N18 C17 C22 123.04(18) . . ?
N18 C17 H17 118.5 . . ?
C22 C17 H17 118.5 . . ?
C6 C5 C4 120.08(16) . 1_655 ?
C6 C5 C12 120.90(16) . 1_655 ?
C4 C5 C12 118.99(16) 1_655 1_655 ?
N26 C27 C28 118.23(18) . . ?
N26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C4 C3 C2 117.43(17) 1_655 . ?
C4 C3 C7 120.80(17) 1_655 . ?
C2 C3 C7 121.76(17) . . ?
C17 C22 C21 118.69(18) . . ?
C17 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C5 C6 C1 118.83(16) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
N18 C19 C20 122.83(18) . . ?
N18 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
N31 C30 C29 122.86(17) . . ?
N31 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C32 C33 C28 119.04(18) . . ?
C32 C33 H33 120.5 . . ?
C28 C33 H33 120.5 . . ?
O24 C23 N25 123.50(18) . . ?
O24 C23 C21 120.72(18) . . ?
N25 C23 C21 115.78(17) . . ?
C30 C29 C28 119.24(17) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C33 C28 C29 118.01(17) . . ?
C33 C28 C27 120.54(18) . . ?
C29 C28 C27 121.43(17) . . ?
C3 C4 C5 121.70(17) 1_455 1_455 ?
C3 C4 H4 119.1 1_455 . ?
C5 C4 H4 119.1 1_455 . ?
C19 C20 C21 118.99(18) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
O13 C12 O14 122.22(16) 2 . ?
O13 C12 C5 120.04(16) 2 1_455 ?
O14 C12 C5 117.74(15) . 1_455 ?
C22 C21 C20 118.52(17) . . ?
C22 C21 C23 124.40(17) . . ?
C20 C21 C23 117.07(18) . . ?
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 . . ?
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 . . ?
C40 N41 C42 121.6(2) . . ?
C40 N41 C43 121.1(3) . 2_656 ?
C42 N41 C43 117.3(3) . 2_656 ?
O39 C40 N41 125.1(3) . . ?
O39 C40 H40 117.4 . . ?
N41 C40 H40 117.4 . . ?
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 2_656 . ?
N41 C43 H43B 109.5 2_656 . ?
H43A C43 H43B 109.5 . . ?
N41 C43 H43C 109.5 2_656 . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H99B O99 H99A 103(3) . . ?
H97B O97 H97A 101(3) . . ?

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 O16 C11 O15 2.1(2) . . . . ?
Cd1 O16 C11 C1 -179.92(16) . . . . ?
Cd1 O15 C11 O16 -2.1(2) . . . . ?
Cd1 O15 C11 C1 179.90(15) . . . . ?
C30 N31 C32 C33 -1.1(3) . . . . ?
Cd1 N31 C32 C33 173.59(15) . . . . ?
C3 C2 C1 C6 0.6(3) . . . . ?
C3 C2 C1 C11 -177.38(19) . . . . ?
O16 C11 C1 C2 -1.1(3) . . . . ?
O15 C11 C1 C2 176.97(18) . . . . ?
O16 C11 C1 C6 -179.05(18) . . . . ?
O15 C11 C1 C6 -1.0(3) . . . . ?
C19 N18 C17 C22 -1.2(3) . . . . ?
Cd1 N18 C17 C22 167.65(15) . . . . ?
N25 N26 C27 C28 -179.43(17) 1_546 . . . ?
C1 C2 C3 C4 -1.4(3) . . . 1_655 ?
C1 C2 C3 C7 179.31(19) . . . . ?
C9 C7 C3 C4 35.7(3) . . . 1_655 ?
C10 C7 C3 C4 -84.2(3) . . . 1_655 ?
C8 C7 C3 C4 154.1(2) . . . 1_655 ?
C9 C7 C3 C2 -145.0(2) . . . . ?
C10 C7 C3 C2 95.0(2) . . . . ?
C8 C7 C3 C2 -26.6(3) . . . . ?
N18 C17 C22 C21 -1.0(3) . . . . ?
C4 C5 C6 C1 -1.1(3) 1_655 . . . ?
C12 C5 C6 C1 -179.24(16) 1_655 . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
C11 C1 C6 C5 178.59(17) . . . . ?
C17 N18 C19 C20 1.6(3) . . . . ?
Cd1 N18 C19 C20 -166.99(15) . . . . ?
C32 N31 C30 C29 0.6(3) . . . . ?
Cd1 N31 C30 C29 -174.19(15) . . . . ?
N31 C32 C33 C28 0.8(3) . . . . ?
N26 N25 C23 O24 0.9(3) 1_564 . . . ?
N26 N25 C23 C21 -179.83(17) 1_564 . . . ?
N31 C30 C29 C28 0.2(3) . . . . ?
C32 C33 C28 C29 0.1(3) . . . . ?
C32 C33 C28 C27 -178.24(18) . . . . ?
C30 C29 C28 C33 -0.6(3) . . . . ?
C30 C29 C28 C27 177.74(18) . . . . ?
N26 C27 C28 C33 172.34(19) . . . . ?
N26 C27 C28 C29 -5.9(3) . . . . ?
N18 C19 C20 C21 0.3(3) . . . . ?
Cd1 O14 C12 O13 3.0(2) . . . 2 ?
Cd1 O14 C12 C5 -176.43(12) . . . 1_455 ?
C17 C22 C21 C20 2.8(3) . . . . ?
C17 C22 C21 C23 -175.96(18) . . . . ?
C19 C20 C21 C22 -2.5(3) . . . . ?
C19 C20 C21 C23 176.36(18) . . . . ?
O24 C23 C21 C22 -172.7(2) . . . . ?
N25 C23 C21 C22 8.1(3) . . . . ?
O24 C23 C21 C20 8.5(3) . . . . ?
N25 C23 C21 C20 -170.71(18) . . . . ?
C42 N41 C40 O39 177.9(3) . . . . ?
C43 N41 C40 O39 -1.4(5) 2_656 . . . ?

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
C32 H32 O14 0.95 2.64 3.256(2) 122.7 .
C17 H17 O14 0.95 2.51 3.165(2) 126.3 .
C27 H27 O98 0.95 2.50 3.254(3) 136.0 2_556
C22 H22 O98 0.95 2.46 3.308(3) 148.7 2_565
C33 H33 O39 0.95 2.61 3.410(3) 141.9 2_556
C42 H42A O99 0.98 2.62 3.586(3) 170.5 1_545
N25 H25N O98 0.81(3) 2.01(3) 2.791(3) 164(3) 2_565
O97 H97B O24 0.998(18) 1.750(19) 2.748(3) 179(4) 1_556
O97 H97A O39 1.028(19) 1.71(2) 2.711(3) 164(5) .
O99 H99B O15 0.969(18) 1.94(2) 2.881(2) 164(3) 1_565
O99 H99A O15 0.960(18) 2.10(3) 2.994(2) 155(3) 2_665

_refine_diff_density_max         1.782
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.080

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1816234'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H28 Cd2 N9 O12'
_chemical_formula_weight         1123.57

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3264(2)
_cell_length_b                   10.3880(2)
_cell_length_c                   12.3659(2)
_cell_angle_alpha                104.506(2)
_cell_angle_beta                 94.778(2)
_cell_angle_gamma                102.756(2)
_cell_volume                     1118.97(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    22556
_cell_measurement_theta_min      3.0350
_cell_measurement_theta_max      28.4450

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             559
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.025
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79082
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      130.05(10)
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.3756
_diffrn_reflns_number            47522
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.062
_diffrn_reflns_theta_max         28.667
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5451
_reflns_number_gt                4878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+2.5770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5451
_refine_ls_number_parameters     292
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.89135(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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 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_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
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_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
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 ?

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

_refine_diff_density_max         1.702
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.111



