# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_r40
_database_code_depnum_ccdc_archive 'CCDC 1476538'
_audit_update_record             
;
2016-04-26 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;
_audit_creation_date             2014-06-25
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2014.06.23 svn.r2946 for OlexSys, GUI svn.r3563)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H20 Cd2 N16 O16, 2(C H4 O)'
_chemical_formula_sum            'C32 H28 Cd2 N16 O18'
_chemical_formula_weight         1149.50
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7461(7)
_cell_length_b                   10.5696(8)
_cell_length_c                   11.8018(9)
_cell_angle_alpha                95.426(3)
_cell_angle_beta                 105.576(3)
_cell_angle_gamma                95.516(3)
_cell_volume                     1037.78(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3326
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.134
_cell_measurement_theta_min      2.487
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20985
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.134
_diffrn_reflns_theta_min         2.487
_diffrn_ambient_temperature      296.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5730
_reflns_number_total             5993
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0030(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.114
_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)+(0.0400P)²+0.8600P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 O1S, C1SB
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: H1SA(0.5) H1S(0.5) C1SB(0.5) H1SB(0.5) H1SC(0.5) H1SD(0.5)
 C1SA(0.5) H1SE(0.5) H1SF(0.5) H1SG(0.5)
4.a Riding coordinates:
 C1SB(H1SB,H1SC,H1SD), C1SA(H1SE,H1SF,H1SG)
4.b Aromatic/amide H refined with riding coordinates:
 N11(H11), N12(H12), N21(H21), N22(H22), N31(H31), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35)
4.c Tetrahedral OH refined with riding coordinates:
 O1S(H1SA), O1S(H1S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cd Cd 0.12079(2) 0.90020(2) 0.42339(2) 0.02364(6) Uani 1 1 d . . . . .
O10 O 0.38493(18) 0.86998(17) 0.50976(13) 0.0323(3) Uani 1 1 d . . . . .
O11 O 0.1198(2) 1.04701(19) 0.68209(15) 0.0389(4) Uani 1 1 d . . . . .
O12 O 0.3317(2) 1.0161(2) 0.88777(15) 0.0485(5) Uani 1 1 d . . . . .
O13 O 0.7674(2) 0.8410(2) 0.84452(16) 0.0430(4) Uani 1 1 d . . . . .
O20 O 0.3755(2) 1.35675(17) 0.45538(19) 0.0439(5) Uani 1 1 d . . . . .
O21 O 0.1713(2) 1.13603(15) 0.42967(17) 0.0380(4) Uani 1 1 d . . . . .
O22 O -0.0718(2) 1.32953(17) 0.61054(17) 0.0380(4) Uani 1 1 d . . . . .
O23 O 0.3004(3) 1.67745(18) 0.7065(2) 0.0549(6) Uani 1 1 d . . . . .
N10 N 0.2049(2) 0.98554(18) 0.62871(15) 0.0270(3) Uani 1 1 d . . . . .
N11 N 0.5496(2) 0.9311(2) 0.86358(16) 0.0321(4) Uani 1 1 d . . . . .
H11 H 0.5883 0.9400 0.9394 0.038 Uiso 1 1 calc R . . . .
N12 N 0.5785(2) 0.86569(18) 0.67760(15) 0.0265(3) Uani 1 1 d . . . . .
H12 H 0.6379 0.8383 0.6356 0.032 Uiso 1 1 calc R . . . .
N20 N 0.0972(2) 1.20004(17) 0.49023(17) 0.0293(4) Uani 1 1 d . . . . .
N21 N 0.1109(2) 1.50479(18) 0.65253(19) 0.0340(4) Uani 1 1 d . . . . .
H21 H 0.0534 1.5422 0.6908 0.041 Uiso 1 1 calc R . . . .
N22 N 0.3339(2) 1.51547(18) 0.57975(19) 0.0354(4) Uani 1 1 d . . . . .
H22 H 0.4196 1.5588 0.5745 0.043 Uiso 1 1 calc R . . . .
N30 N 0.1526(3) 0.8652(2) 0.23827(18) 0.0374(4) Uani 1 1 d . . . . .
N31 N 0.0607(3) 0.8336(3) 0.0394(2) 0.0559(7) Uani 1 1 d . . . . .
H31 H 0.0000 0.8356 -0.0309 0.067 Uiso 1 1 calc R . . . .
C10 C 0.3420(2) 0.95502(19) 0.69075(17) 0.0245(4) Uani 1 1 d . . . . .
C11 C 0.4027(3) 0.9726(2) 0.81977(18) 0.0306(4) Uani 1 1 d . . . . .
C12 C 0.6393(2) 0.8773(2) 0.79835(18) 0.0284(4) Uani 1 1 d . . . . .
C13 C 0.4324(2) 0.89394(19) 0.61880(17) 0.0233(3) Uani 1 1 d . . . . .
C20 C 0.1498(2) 1.32241(19) 0.53067(19) 0.0259(4) Uani 1 1 d . . . . .
C21 C 0.0544(2) 1.3824(2) 0.59926(19) 0.0275(4) Uani 1 1 d . . . . .
C22 C 0.2521(3) 1.5734(2) 0.6501(2) 0.0352(5) Uani 1 1 d . . . . .
C23 C 0.2926(3) 1.39504(19) 0.5167(2) 0.0284(4) Uani 1 1 d . . . . .
C30 C 0.0321(4) 0.8772(3) 0.1411(3) 0.0513(7) Uani 1 1 d . . . . .
H30 H -0.0604 0.9120 0.1449 0.062 Uiso 1 1 calc R . . . .
C31 C 0.2050(4) 0.7847(3) 0.0678(2) 0.0471(6) Uani 1 1 d . . . . .
C32 C 0.2913(5) 0.7295(4) -0.0020(3) 0.0595(8) Uani 1 1 d . . . . .
H32 H 0.2540 0.7172 -0.0843 0.071 Uiso 1 1 calc R . . . .
C33 C 0.4369(5) 0.6937(4) 0.0583(4) 0.0707(10) Uani 1 1 d . . . . .
H33 H 0.4993 0.6565 0.0152 0.085 Uiso 1 1 calc R . . . .
C34 C 0.4923(5) 0.7120(4) 0.1821(3) 0.0646(9) Uani 1 1 d . . . . .
H34 H 0.5911 0.6875 0.2186 0.077 Uiso 1 1 calc R . . . .
C35 C 0.4053(4) 0.7654(3) 0.2521(3) 0.0509(7) Uani 1 1 d . . . . .
H35 H 0.4419 0.7755 0.3345 0.061 Uiso 1 1 calc R . . . .
C36 C 0.2586(3) 0.8035(3) 0.1923(2) 0.0400(5) Uani 1 1 d . . . . .
O1S O 0.0717(3) 0.3701(2) 0.2201(3) 0.0665(7) Uani 1 1 d . . . . .
H1SA H 0.1063 0.3014 0.2123 0.100 Uiso 0.5 1 calc R . P A 2
H1S H 0.0900 0.2964 0.2069 0.100 Uiso 0.5 1 calc R . P A 1
C1SB C 0.1276(15) 0.4545(12) 0.1499(11) 0.091(3) Uiso 0.5 1 d . . P B 2
H1SB H 0.0515 0.4464 0.0731 0.136 Uiso 0.5 1 d R . P B 2
H1SC H 0.2286 0.4334 0.1414 0.136 Uiso 0.5 1 d R . P B 2
H1SD H 0.1405 0.5410 0.1875 0.136 Uiso 0.5 1 d R . P B 2
C1SA C 0.1885(13) 0.4552(10) 0.1959(10) 0.078(2) Uiso 0.5 1 d . . P B 1
H1SE H 0.1484 0.4792 0.1179 0.117 Uiso 0.5 1 d R . P B 1
H1SF H 0.2829 0.4143 0.1998 0.117 Uiso 0.5 1 d R . P B 1
H1SG H 0.2143 0.5303 0.2532 0.117 Uiso 0.5 1 d R . P B 1


_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
Cd O10 2.3274(16) . ?
Cd O11 2.2892(16) 2_576 ?
Cd O21 2.4799(17) . ?
Cd O22 2.4007(17) 2_576 ?
Cd N10 2.3933(17) . ?
Cd N20 2.5798(18) 2_576 ?
Cd N30 2.2763(19) . ?
O10 C13 1.234(2) . ?
O11 Cd 2.2892(16) 2_576 ?
O11 N10 1.280(2) . ?
O12 C11 1.222(3) . ?
O13 C12 1.222(3) . ?
O20 C23 1.223(3) . ?
O21 N20 1.277(2) . ?
O22 Cd 2.4007(17) 2_576 ?
O22 C21 1.234(3) . ?
O23 C22 1.205(3) . ?
N10 C10 1.314(3) . ?
N11 H11 0.8600 . ?
N11 C11 1.380(3) . ?
N11 C12 1.363(3) . ?
N12 H12 0.8600 . ?
N12 C12 1.370(3) . ?
N12 C13 1.356(2) . ?
N20 Cd 2.5798(18) 2_576 ?
N20 C20 1.328(3) . ?
N21 H21 0.8600 . ?
N21 C21 1.367(3) . ?
N21 C22 1.380(3) . ?
N22 H22 0.8600 . ?
N22 C22 1.373(3) . ?
N22 C23 1.376(3) . ?
N30 C30 1.359(4) . ?
N30 C36 1.378(3) . ?
N31 H31 0.8600 . ?
N31 C30 1.340(4) . ?
N31 C31 1.379(4) . ?
C10 C11 1.459(3) . ?
C10 C13 1.456(3) . ?
C20 C21 1.456(3) . ?
C20 C23 1.458(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.385(4) . ?
C31 C36 1.404(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.398(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.405(4) . ?
O1S H1SA 0.8200 . ?
O1S H1S 0.8200 . ?
O1S C1SB 1.412(12) . ?
O1S C1SA 1.401(10) . ?
C1SB H1SB 0.9600 . ?
C1SB H1SC 0.9600 . ?
C1SB H1SD 0.9600 . ?
C1SA H1SE 0.9600 . ?
C1SA H1SF 0.9600 . ?
C1SA H1SG 0.9599 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Cd O21 96.42(6) . . ?
O10 Cd O22 84.95(6) . 2_576 ?
O10 Cd N10 69.13(6) . . ?
O10 Cd N20 118.09(6) . 2_576 ?
O11 Cd O10 169.62(7) 2_576 . ?
O11 Cd O21 76.46(7) 2_576 . ?
O11 Cd O22 101.09(7) 2_576 2_576 ?
O11 Cd N10 115.10(6) 2_576 . ?
O11 Cd N20 72.26(7) 2_576 2_576 ?
O21 Cd N20 120.23(5) . 2_576 ?
O22 Cd O21 172.18(6) 2_576 . ?
O22 Cd N20 65.20(6) 2_576 2_576 ?
N10 Cd O21 73.77(6) . . ?
N10 Cd O22 113.80(7) . 2_576 ?
N10 Cd N20 75.48(6) . 2_576 ?
N30 Cd O10 91.37(7) . . ?
N30 Cd O11 81.52(7) . 2_576 ?
N30 Cd O21 92.43(7) . . ?
N30 Cd O22 79.82(7) . 2_576 ?
N30 Cd N10 154.07(8) . . ?
N30 Cd N20 130.12(7) . 2_576 ?
C13 O10 Cd 115.79(13) . . ?
N10 O11 Cd 119.99(13) . 2_576 ?
N20 O21 Cd 114.93(13) . . ?
C21 O22 Cd 118.22(14) . 2_576 ?
O11 N10 Cd 124.63(13) . . ?
O11 N10 C10 119.20(17) . . ?
C10 N10 Cd 115.84(13) . . ?
C11 N11 H11 116.8 . . ?
C12 N11 H11 116.8 . . ?
C12 N11 C11 126.34(18) . . ?
C12 N12 H12 117.3 . . ?
C13 N12 H12 117.3 . . ?
C13 N12 C12 125.38(17) . . ?
O21 N20 Cd 124.28(13) . 2_576 ?
O21 N20 C20 119.90(17) . . ?
C20 N20 Cd 114.78(13) . 2_576 ?
C21 N21 H21 117.2 . . ?
C21 N21 C22 125.62(18) . . ?
C22 N21 H21 117.2 . . ?
C22 N22 H22 116.7 . . ?
C22 N22 C23 126.54(19) . . ?
C23 N22 H22 116.7 . . ?
C30 N30 Cd 120.64(18) . . ?
C30 N30 C36 103.8(2) . . ?
C36 N30 Cd 133.69(18) . . ?
C30 N31 H31 126.2 . . ?
C30 N31 C31 107.6(3) . . ?
C31 N31 H31 126.2 . . ?
N10 C10 C11 125.96(18) . . ?
N10 C10 C13 113.77(17) . . ?
C13 C10 C11 120.22(17) . . ?
O12 C11 N11 120.16(19) . . ?
O12 C11 C10 125.1(2) . . ?
N11 C11 C10 114.73(17) . . ?
O13 C12 N11 122.1(2) . . ?
O13 C12 N12 121.32(19) . . ?
N11 C12 N12 116.56(18) . . ?
O10 C13 N12 119.72(18) . . ?
O10 C13 C10 123.85(18) . . ?
N12 C13 C10 116.42(17) . . ?
N20 C20 C21 113.70(17) . . ?
N20 C20 C23 126.27(18) . . ?
C21 C20 C23 119.96(17) . . ?
O22 C21 N21 119.67(19) . . ?
O22 C21 C20 123.88(19) . . ?
N21 C21 C20 116.45(18) . . ?
O23 C22 N21 122.0(2) . . ?
O23 C22 N22 122.3(2) . . ?
N22 C22 N21 115.73(19) . . ?
O20 C23 N22 119.37(19) . . ?
O20 C23 C20 125.27(19) . . ?
N22 C23 C20 115.36(18) . . ?
N30 C30 H30 123.6 . . ?
N31 C30 N30 112.8(3) . . ?
N31 C30 H30 123.6 . . ?
N31 C31 C32 131.9(3) . . ?
N31 C31 C36 105.2(2) . . ?
C32 C31 C36 122.9(3) . . ?
C31 C32 H32 122.0 . . ?
C31 C32 C33 115.9(3) . . ?
C33 C32 H32 122.0 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.9(3) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 118.8 . . ?
C35 C34 C33 122.4(3) . . ?
C35 C34 H34 118.8 . . ?
C34 C35 H35 121.8 . . ?
C34 C35 C36 116.4(3) . . ?
C36 C35 H35 121.8 . . ?
N30 C36 C31 110.5(2) . . ?
N30 C36 C35 129.0(2) . . ?
C31 C36 C35 120.5(3) . . ?
C1SB O1S H1SA 109.5 . . ?
C1SA O1S H1S 109.5 . . ?
O1S C1SB H1SB 109.5 . . ?
O1S C1SB H1SC 109.5 . . ?
O1S C1SB H1SD 109.5 . . ?
H1SB C1SB H1SC 109.5 . . ?
H1SB C1SB H1SD 109.5 . . ?
H1SC C1SB H1SD 109.5 . . ?
O1S C1SA H1SE 109.5 . . ?
O1S C1SA H1SF 109.5 . . ?
O1S C1SA H1SG 109.5 . . ?
H1SE C1SA H1SF 109.5 . . ?
H1SE C1SA H1SG 109.5 . . ?
H1SF C1SA H1SG 109.5 . . ?

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
N11 H11 O12 0.86 1.96 2.818(2) 172.2 2_677
N12 H12 O20 0.86 2.21 2.824(2) 128.3 2_676
N12 H12 O21 0.86 2.02 2.807(2) 151.1 2_676
N21 H21 O1S 0.86 1.95 2.807(3) 178.5 2_576
C30 H30 O11 0.93 2.25 2.852(3) 121.6 2_576

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
Cd O10 C13 N12 172.75(14) . . . . ?
Cd O10 C13 C10 -8.9(3) . . . . ?
Cd O11 N10 Cd -6.3(2) 2_576 . . . ?
Cd O11 N10 C10 -179.41(15) 2_576 . . . ?
Cd O21 N20 Cd -8.6(2) . . . 2_576 ?
Cd O21 N20 C20 159.09(17) . . . . ?
Cd O22 C21 N21 -159.18(17) 2_576 . . . ?
Cd O22 C21 C20 21.3(3) 2_576 . . . ?
Cd N10 C10 C11 -166.79(18) . . . . ?
Cd N10 C10 C13 10.6(2) . . . . ?
Cd N20 C20 C21 -10.5(2) 2_576 . . . ?
Cd N20 C20 C23 166.55(18) 2_576 . . . ?
Cd N30 C30 N31 -169.8(2) . . . . ?
Cd N30 C36 C31 166.9(2) . . . . ?
Cd N30 C36 C35 -15.6(5) . . . . ?
O11 N10 C10 C11 6.9(3) . . . . ?
O11 N10 C10 C13 -175.66(19) . . . . ?
O21 N20 C20 C21 -179.3(2) . . . . ?
O21 N20 C20 C23 -2.3(4) . . . . ?
N10 C10 C11 O12 1.6(4) . . . . ?
N10 C10 C11 N11 179.2(2) . . . . ?
N10 C10 C13 O10 -1.4(3) . . . . ?
N10 C10 C13 N12 177.01(18) . . . . ?
N20 C20 C21 O22 -6.3(3) . . . . ?
N20 C20 C21 N21 174.1(2) . . . . ?
N20 C20 C23 O20 7.8(4) . . . . ?
N20 C20 C23 N22 -171.7(2) . . . . ?
N31 C31 C32 C33 178.3(4) . . . . ?
N31 C31 C36 N30 -1.7(3) . . . . ?
N31 C31 C36 C35 -179.4(3) . . . . ?
C11 N11 C12 O13 -178.7(2) . . . . ?
C11 N11 C12 N12 1.3(4) . . . . ?
C11 C10 C13 O10 176.2(2) . . . . ?
C11 C10 C13 N12 -5.4(3) . . . . ?
C12 N11 C11 O12 177.9(3) . . . . ?
C12 N11 C11 C10 0.2(4) . . . . ?
C12 N12 C13 O10 -174.1(2) . . . . ?
C12 N12 C13 C10 7.4(3) . . . . ?
C13 N12 C12 O13 174.6(2) . . . . ?
C13 N12 C12 N11 -5.4(3) . . . . ?
C13 C10 C11 O12 -175.7(2) . . . . ?
C13 C10 C11 N11 1.9(3) . . . . ?
C21 N21 C22 O23 -174.3(3) . . . . ?
C21 N21 C22 N22 5.6(4) . . . . ?
C21 C20 C23 O20 -175.3(2) . . . . ?
C21 C20 C23 N22 5.1(3) . . . . ?
C22 N21 C21 O22 177.9(2) . . . . ?
C22 N21 C21 C20 -2.5(4) . . . . ?
C22 N22 C23 O20 178.4(3) . . . . ?
C22 N22 C23 C20 -2.0(4) . . . . ?
C23 N22 C22 O23 176.8(3) . . . . ?
C23 N22 C22 N21 -3.1(4) . . . . ?
C23 C20 C21 O22 176.5(2) . . . . ?
C23 C20 C21 N21 -3.1(3) . . . . ?
C30 N30 C36 C31 2.9(3) . . . . ?
C30 N30 C36 C35 -179.6(3) . . . . ?
C30 N31 C31 C32 -179.3(4) . . . . ?
C30 N31 C31 C36 -0.4(4) . . . . ?
C31 N31 C30 N30 2.3(4) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C32 C31 C36 N30 177.4(3) . . . . ?
C32 C31 C36 C35 -0.4(5) . . . . ?
C32 C33 C34 C35 0.7(7) . . . . ?
C33 C34 C35 C36 -1.5(6) . . . . ?
C34 C35 C36 N30 -176.0(3) . . . . ?
C34 C35 C36 C31 1.3(5) . . . . ?
C36 N30 C30 N31 -3.3(4) . . . . ?
C36 C31 C32 C33 -0.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_s15a
_database_code_depnum_ccdc_archive 'CCDC 1476539'
_audit_update_record             
;
2016-04-26 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;
_audit_creation_date             2015-04-07
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.02.26 svn.r3159 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H18 Cd N8 O8'
_chemical_formula_sum            'C17 H18 Cd N8 O8'
_chemical_formula_weight         574.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5290(4)
_cell_length_b                   11.3431(4)
_cell_length_c                   18.5469(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.742(2)
_cell_angle_gamma                90
_cell_volume                     2168.73(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9078
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.974
_cell_measurement_theta_min      2.874
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22316
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.974
_diffrn_reflns_theta_min         2.874
_diffrn_ambient_temperature      296.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5397
_reflns_number_total             6250
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+2.0032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0788
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.01783(2) 0.63868(2) 0.22343(2) 0.03224(6) Uani 1 1 d . . . . .
O1 O -0.0576(2) 0.65600(15) 0.33190(11) 0.0477(4) Uani 1 1 d . . . . .
O2 O -0.2094(2) 0.51064(19) 0.52404(11) 0.0593(6) Uani 1 1 d . . . . .
O3 O -0.0855(2) 0.24708(17) 0.37072(12) 0.0623(6) Uani 1 1 d . . . . .
O4 O -0.0066(2) 0.34719(16) 0.24913(11) 0.0502(5) Uani 1 1 d . . . . .
O5 O 0.22300(17) 0.62331(16) 0.30131(10) 0.0422(4) Uani 1 1 d . . . . .
O6 O 0.6290(2) 0.4760(3) 0.34073(14) 0.0731(7) Uani 1 1 d . . . . .
O7 O 0.3748(2) 0.4089(2) 0.11756(14) 0.0747(7) Uani 1 1 d . . . . .
O8 O 0.12460(19) 0.48362(18) 0.10338(10) 0.0506(5) Uani 1 1 d . . . . .
N1 N -0.12944(19) 0.58225(18) 0.42859(10) 0.0355(4) Uani 1 1 d . . . . .
N2 N -0.1403(2) 0.37811(17) 0.44934(11) 0.0353(4) Uani 1 1 d . . . . .
N3 N -0.02378(19) 0.44392(18) 0.27873(11) 0.0376(4) Uani 1 1 d . . . . .
N4 N 0.4245(2) 0.5475(2) 0.32183(12) 0.0429(5) Uani 1 1 d . . . . .
N5 N 0.5032(2) 0.4457(2) 0.22875(13) 0.0467(5) Uani 1 1 d . . . . .
N6 N 0.1586(2) 0.52270(17) 0.16787(11) 0.0365(4) Uani 1 1 d . . . . .
N7 N -0.1917(2) 0.64496(18) 0.15663(12) 0.0394(4) Uani 1 1 d . . . . .
N8 N -0.1556(3) 0.5485(2) 0.05259(13) 0.0570(6) Uani 1 1 d . . . . .
H8A H -0.0757 0.5388 0.0738 0.068 Uiso 1 1 d R . . . .
H8B H -0.1835 0.5222 0.0087 0.068 Uiso 1 1 d R . . . .
C1 C -0.0821(2) 0.5674(2) 0.36554(12) 0.0340(5) Uani 1 1 d . . . . .
C2 C -0.1638(2) 0.4916(2) 0.47035(13) 0.0369(5) Uani 1 1 d . . . . .
C3 C -0.0961(2) 0.3505(2) 0.38572(13) 0.0365(5) Uani 1 1 d . . . . .
C4 C -0.0654(2) 0.4482(2) 0.34288(12) 0.0319(4) Uani 1 1 d . . . . .
C5 C -0.1789(3) 0.2824(3) 0.49346(17) 0.0567(7) Uani 1 1 d . . . . .
H5A H -0.1464 0.2980 0.5448 0.085 Uiso 1 1 calc GR . . . .
H5B H -0.1438 0.2092 0.4803 0.085 Uiso 1 1 calc GR . . . .
H5C H -0.2718 0.2773 0.4842 0.085 Uiso 1 1 calc GR . . . .
C6 C -0.1621(3) 0.7022(2) 0.44966(17) 0.0541(7) Uani 1 1 d . . . . .
H6A H -0.2543 0.7136 0.4363 0.081 Uiso 1 1 calc GR . . . .
H6B H -0.1194 0.7591 0.4245 0.081 Uiso 1 1 calc GR . . . .
H6C H -0.1339 0.7121 0.5019 0.081 Uiso 1 1 calc GR . . . .
C7 C 0.3036(2) 0.5640(2) 0.27770(13) 0.0356(5) Uani 1 1 d . . . . .
C8 C 0.5254(3) 0.4888(3) 0.29924(16) 0.0477(6) Uani 1 1 d . . . . .
C9 C 0.3846(3) 0.4516(2) 0.17823(16) 0.0457(6) Uani 1 1 d . . . . .
C10 C 0.2815(2) 0.5109(2) 0.20536(13) 0.0363(5) Uani 1 1 d . . . . .
C11 C 0.6138(3) 0.3888(3) 0.2051(2) 0.0690(10) Uani 1 1 d . . . . .
H11A H 0.6348 0.3166 0.2318 0.104 Uiso 1 1 calc GR . . . .
H11B H 0.6874 0.4406 0.2148 0.104 Uiso 1 1 calc GR . . . .
H11C H 0.5911 0.3722 0.1533 0.104 Uiso 1 1 calc GR . . . .
C12 C 0.4488(3) 0.5914(4) 0.39834(16) 0.0640(9) Uani 1 1 d . . . . .
H12A H 0.4792 0.6713 0.3996 0.096 Uiso 1 1 calc GR . . . .
H12B H 0.5132 0.5431 0.4286 0.096 Uiso 1 1 calc GR . . . .
H12C H 0.3698 0.5884 0.4166 0.096 Uiso 1 1 calc GR . . . .
C13 C -0.2366(3) 0.6044(2) 0.08802(14) 0.0442(6) Uani 1 1 d . . . . .
C14 C -0.3690(3) 0.6185(3) 0.05418(19) 0.0669(9) Uani 1 1 d . . . . .
H14 H -0.3994 0.5913 0.0065 0.080 Uiso 1 1 calc R . . . .
C15 C -0.4506(4) 0.6714(4) 0.0912(2) 0.0796(11) Uani 1 1 d . . . . .
H15 H -0.5376 0.6805 0.0691 0.096 Uiso 1 1 calc R . . . .
C16 C -0.4052(3) 0.7125(3) 0.1623(2) 0.0725(10) Uani 1 1 d . . . . .
H16 H -0.4607 0.7482 0.1888 0.087 Uiso 1 1 calc R . . . .
C17 C -0.2765(3) 0.6986(3) 0.19203(18) 0.0558(7) Uani 1 1 d . . . . .
H17 H -0.2452 0.7276 0.2392 0.067 Uiso 1 1 calc R . . . .


_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 O1 2.3164(19) . ?
Cd1 O3 2.3611(19) 2 ?
Cd1 O4 2.4272(19) 2 ?
Cd1 O5 2.3481(18) . ?
Cd1 N3 2.511(2) . ?
Cd1 N6 2.369(2) . ?
Cd1 N7 2.301(2) . ?
O1 C1 1.237(3) . ?
O2 C2 1.209(3) . ?
O3 Cd1 2.3611(19) 2_545 ?
O3 C3 1.216(3) . ?
O4 Cd1 2.4273(19) 2_545 ?
O4 N3 1.256(3) . ?
O5 C7 1.231(3) . ?
O6 C8 1.209(3) . ?
O7 C9 1.210(3) . ?
O8 N6 1.257(3) . ?
N1 C1 1.372(3) . ?
N1 C2 1.380(3) . ?
N1 C6 1.476(3) . ?
N2 C2 1.382(3) . ?
N2 C3 1.390(3) . ?
N2 C5 1.466(3) . ?
N3 C4 1.350(3) . ?
N4 C7 1.378(3) . ?
N4 C8 1.389(3) . ?
N4 C12 1.476(4) . ?
N5 C8 1.370(4) . ?
N5 C9 1.402(3) . ?
N5 C11 1.474(4) . ?
N6 C10 1.345(3) . ?
N7 C13 1.345(3) . ?
N7 C17 1.355(4) . ?
N8 H8A 0.8598 . ?
N8 H8B 0.8600 . ?
N8 C13 1.338(4) . ?
C1 C4 1.438(3) . ?
C3 C4 1.438(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C10 1.446(3) . ?
C9 C10 1.452(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.416(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.346(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.364(4) . ?
C17 H17 0.9300 . ?

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
O1 Cd1 O3 143.75(6) . 2 ?
O1 Cd1 O4 72.26(6) . 2 ?
O1 Cd1 O5 84.66(7) . . ?
O1 Cd1 N3 66.48(6) . . ?
O1 Cd1 N6 141.28(7) . . ?
O3 Cd1 O4 71.49(7) 2 2 ?
O3 Cd1 N3 149.78(7) 2 . ?
O3 Cd1 N6 69.99(7) 2 . ?
O4 Cd1 N3 138.72(7) 2 . ?
O5 Cd1 O3 96.62(8) . 2 ?
O5 Cd1 O4 91.22(7) . 2 ?
O5 Cd1 N3 84.18(6) . . ?
O5 Cd1 N6 69.37(6) . . ?
N6 Cd1 O4 133.94(7) . 2 ?
N6 Cd1 N3 82.28(7) . . ?
N7 Cd1 O1 90.26(8) . . ?
N7 Cd1 O3 89.21(8) . 2 ?
N7 Cd1 O4 90.03(7) . 2 ?
N7 Cd1 O5 174.13(7) . . ?
N7 Cd1 N3 91.11(7) . . ?
N7 Cd1 N6 113.53(7) . . ?
C1 O1 Cd1 120.85(16) . . ?
C3 O3 Cd1 136.64(19) . 2_545 ?
N3 O4 Cd1 137.90(17) . 2_545 ?
C7 O5 Cd1 115.88(15) . . ?
C1 N1 C2 124.7(2) . . ?
C1 N1 C6 118.9(2) . . ?
C2 N1 C6 115.9(2) . . ?
C2 N2 C3 124.0(2) . . ?
C2 N2 C5 116.5(2) . . ?
C3 N2 C5 119.1(2) . . ?
O4 N3 Cd1 122.50(16) . . ?
O4 N3 C4 121.2(2) . . ?
C4 N3 Cd1 116.33(15) . . ?
C7 N4 C8 123.8(2) . . ?
C7 N4 C12 118.9(2) . . ?
C8 N4 C12 117.3(2) . . ?
C8 N5 C9 125.2(2) . . ?
C8 N5 C11 116.6(2) . . ?
C9 N5 C11 118.2(3) . . ?
O8 N6 Cd1 121.84(15) . . ?
O8 N6 C10 120.9(2) . . ?
C10 N6 Cd1 116.85(15) . . ?
C13 N7 Cd1 127.80(18) . . ?
C13 N7 C17 118.2(2) . . ?
C17 N7 Cd1 114.02(18) . . ?
H8A N8 H8B 120.1 . . ?
C13 N8 H8A 119.9 . . ?
C13 N8 H8B 120.0 . . ?
O1 C1 N1 118.7(2) . . ?
O1 C1 C4 124.5(2) . . ?
N1 C1 C4 116.9(2) . . ?
O2 C2 N1 121.5(2) . . ?
O2 C2 N2 121.5(2) . . ?
N1 C2 N2 117.0(2) . . ?
O3 C3 N2 118.3(2) . . ?
O3 C3 C4 125.1(2) . . ?
N2 C3 C4 116.6(2) . . ?
N3 C4 C1 111.9(2) . . ?
N3 C4 C3 127.5(2) . . ?
C3 C4 C1 120.6(2) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O5 C7 N4 118.9(2) . . ?
O5 C7 C10 124.4(2) . . ?
N4 C7 C10 116.7(2) . . ?
O6 C8 N4 120.8(3) . . ?
O6 C8 N5 121.4(3) . . ?
N5 C8 N4 117.8(2) . . ?
O7 C9 N5 119.9(3) . . ?
O7 C9 C10 125.4(3) . . ?
N5 C9 C10 114.7(2) . . ?
N6 C10 C7 113.3(2) . . ?
N6 C10 C9 125.1(2) . . ?
C7 C10 C9 121.6(2) . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 C14 120.4(3) . . ?
N8 C13 N7 119.3(2) . . ?
N8 C13 C14 120.3(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 121.1 . . ?
C17 C16 C15 117.9(3) . . ?
C17 C16 H16 121.1 . . ?
N7 C17 C16 123.6(3) . . ?
N7 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?

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
N8 H8A O8 0.86 2.16 3.000(3) 165.2 .
N8 H8B O8 0.86 2.29 2.998(3) 140.0 3_565

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 O1 C1 N1 -178.48(15) . . . . ?
Cd1 O1 C1 C4 1.1(3) . . . . ?
Cd1 O3 C3 N2 -179.35(19) 2_545 . . . ?
Cd1 O3 C3 C4 0.2(5) 2_545 . . . ?
Cd1 O4 N3 Cd1 176.09(13) 2_545 . . . ?
Cd1 O4 N3 C4 -3.5(4) 2_545 . . . ?
Cd1 O5 C7 N4 -177.43(17) . . . . ?
Cd1 O5 C7 C10 3.5(3) . . . . ?
Cd1 N3 C4 C1 2.1(2) . . . . ?
Cd1 N3 C4 C3 -179.99(18) . . . . ?
Cd1 N6 C10 C7 5.2(3) . . . . ?
Cd1 N6 C10 C9 -174.9(2) . . . . ?
Cd1 N7 C13 N8 3.1(4) . . . . ?
Cd1 N7 C13 C14 -178.2(2) . . . . ?
Cd1 N7 C17 C16 179.6(3) . . . . ?
O1 C1 C4 N3 -2.2(3) . . . . ?
O1 C1 C4 C3 179.7(2) . . . . ?
O3 C3 C4 N3 2.0(4) . . . . ?
O3 C3 C4 C1 179.7(3) . . . . ?
O4 N3 C4 C1 -178.2(2) . . . . ?
O4 N3 C4 C3 -0.3(4) . . . . ?
O5 C7 C10 N6 -6.0(3) . . . . ?
O5 C7 C10 C9 174.0(2) . . . . ?
O7 C9 C10 N6 2.9(5) . . . . ?
O7 C9 C10 C7 -177.1(3) . . . . ?
O8 N6 C10 C7 178.3(2) . . . . ?
O8 N6 C10 C9 -1.7(4) . . . . ?
N1 C1 C4 N3 177.35(19) . . . . ?
N1 C1 C4 C3 -0.7(3) . . . . ?
N2 C3 C4 N3 -178.5(2) . . . . ?
N2 C3 C4 C1 -0.7(3) . . . . ?
N4 C7 C10 N6 174.9(2) . . . . ?
N4 C7 C10 C9 -5.0(3) . . . . ?
N5 C9 C10 N6 -177.1(2) . . . . ?
N5 C9 C10 C7 2.9(4) . . . . ?
N7 C13 C14 C15 -0.9(5) . . . . ?
N8 C13 C14 C15 177.8(3) . . . . ?
C1 N1 C2 O2 -177.3(2) . . . . ?
C1 N1 C2 N2 4.5(3) . . . . ?
C2 N1 C1 O1 178.3(2) . . . . ?
C2 N1 C1 C4 -1.3(3) . . . . ?
C2 N2 C3 O3 -176.1(3) . . . . ?
C2 N2 C3 C4 4.3(3) . . . . ?
C3 N2 C2 O2 175.7(2) . . . . ?
C3 N2 C2 N1 -6.2(3) . . . . ?
C5 N2 C2 O2 2.7(4) . . . . ?
C5 N2 C2 N1 -179.2(2) . . . . ?
C5 N2 C3 O3 -3.2(4) . . . . ?
C5 N2 C3 C4 177.2(2) . . . . ?
C6 N1 C1 O1 6.3(3) . . . . ?
C6 N1 C1 C4 -173.3(2) . . . . ?
C6 N1 C2 O2 -5.1(4) . . . . ?
C6 N1 C2 N2 176.8(2) . . . . ?
C7 N4 C8 O6 -179.3(3) . . . . ?
C7 N4 C8 N5 0.4(4) . . . . ?
C8 N4 C7 O5 -175.7(2) . . . . ?
C8 N4 C7 C10 3.4(4) . . . . ?
C8 N5 C9 O7 -178.8(3) . . . . ?
C8 N5 C9 C10 1.2(4) . . . . ?
C9 N5 C8 O6 176.8(3) . . . . ?
C9 N5 C8 N4 -2.9(4) . . . . ?
C11 N5 C8 O6 -3.1(4) . . . . ?
C11 N5 C8 N4 177.2(3) . . . . ?
C11 N5 C9 O7 1.1(4) . . . . ?
C11 N5 C9 C10 -178.9(3) . . . . ?
C12 N4 C7 O5 5.9(4) . . . . ?
C12 N4 C7 C10 -175.0(3) . . . . ?
C12 N4 C8 O6 -0.9(4) . . . . ?
C12 N4 C8 N5 178.9(3) . . . . ?
C13 N7 C17 C16 0.8(5) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C15 C16 C17 N7 -1.5(6) . . . . ?
C17 N7 C13 N8 -178.3(3) . . . . ?
C17 N7 C13 C14 0.4(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
