# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1040849'
_audit_update_record             
;
2014-12-23 deposited with the CCDC.
2015-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H42 Cd N10 O7'
_chemical_formula_sum            'C32 H42 Cd N10 O7'
_chemical_formula_weight         791.16

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.136(5)
_cell_length_b                   17.265(5)
_cell_length_c                   14.239(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.717(5)
_cell_angle_gamma                90.00
_cell_volume                     3702(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19117
_cell_measurement_theta_min      1.79
_cell_measurement_theta_max      25.08

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8759
_exptl_absorpt_correction_T_max  0.9034
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19117
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.08
_reflns_number_total             6556
_reflns_number_gt                4812
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6556
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_restrained_S_all      0.911
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.012682(14) 0.014910(11) 0.362382(13) 0.02261(7) Uani 1 1 d . . .
O2 O 0.00061(15) -0.09065(12) 0.49876(13) 0.0370(5) Uani 1 1 d . . .
O3 O 0.02149(15) -0.37075(11) 0.22259(13) 0.0359(5) Uani 1 1 d . . .
O4 O 0.01845(17) -0.47468(11) 0.31139(14) 0.0454(6) Uani 1 1 d . . .
O1 O -0.01230(16) -0.11525(11) 0.34778(13) 0.0433(6) Uani 1 1 d . . .
C1 C 0.0195(2) -0.40303(17) 0.3020(2) 0.0314(7) Uani 1 1 d . . .
C6 C 0.0053(2) -0.22304(15) 0.44943(18) 0.0247(7) Uani 1 1 d . . .
N2 N 0.14140(17) 0.02754(15) 0.37266(18) 0.0374(7) Uani 1 1 d . . .
N5 N 0.48806(19) 0.02819(17) 0.3689(2) 0.0522(8) Uani 1 1 d . . .
C8 C -0.00305(19) -0.13771(15) 0.4331(2) 0.0248(7) Uani 1 1 d . . .
C2 C 0.0176(2) -0.35083(16) 0.38637(19) 0.0278(7) Uani 1 1 d . . .
C4 C 0.0215(3) -0.33305(17) 0.5547(2) 0.0417(9) Uani 1 1 d . . .
C7 C 0.00822(19) -0.27221(16) 0.37355(18) 0.0276(7) Uani 1 1 d . . .
H7 H 0.0038 -0.2519 0.3128 0.033 Uiso 1 1 calc R . .
C5 C 0.0122(2) -0.25389(17) 0.5399(2) 0.0347(8) Uani 1 1 d . . .
H5 H 0.0105 -0.2210 0.5914 0.042 Uiso 1 1 calc R . .
N6 N 0.4846(2) -0.0258(2) 0.2964(3) 0.0833(13) Uani 1 1 d . . .
H6A H 0.5323 -0.0387 0.2724 0.100 Uiso 1 1 calc R . .
H6B H 0.4346 -0.0462 0.2756 0.100 Uiso 1 1 calc R . .
N4 N 0.5436(2) 0.1164(2) 0.4691(3) 0.0746(11) Uani 1 1 d . . .
C11 C 0.3245(2) 0.0493(2) 0.3896(3) 0.0486(9) Uani 1 1 d . . .
C9 C 0.1966(2) -0.0309(2) 0.3639(3) 0.0502(10) Uani 1 1 d . . .
H9 H 0.1728 -0.0799 0.3514 0.060 Uiso 1 1 calc R . .
C3 C 0.0253(2) -0.38114(17) 0.4766(2) 0.0381(8) Uani 1 1 d . . .
H3 H 0.0332 -0.4342 0.4854 0.046 Uiso 1 1 calc R . .
C12 C 0.2671(2) 0.1117(2) 0.3972(3) 0.0534(10) Uani 1 1 d . . .
H12 H 0.2893 0.1615 0.4082 0.064 Uiso 1 1 calc R . .
C14 C 0.4205(2) 0.0651(2) 0.4083(3) 0.0527(10) Uani 1 1 d . . .
C10 C 0.2880(2) -0.0227(2) 0.3725(3) 0.0568(10) Uani 1 1 d . . .
H10 H 0.3243 -0.0655 0.3668 0.068 Uiso 1 1 calc R . .
C15 C 0.5627(2) 0.0640(2) 0.4071(3) 0.0547(10) Uani 1 1 d . . .
N3 N 0.4521(2) 0.1174(2) 0.4677(3) 0.0737(11) Uani 1 1 d . . .
N1 N 0.0310(3) -0.36469(17) 0.64526(18) 0.0817(14) Uani 1 1 d . . .
H1A H 0.0312 -0.3349 0.6937 0.098 Uiso 1 1 calc R . .
H1B H 0.0367 -0.4139 0.6526 0.098 Uiso 1 1 calc R . .
C13 C 0.1771(2) 0.0981(2) 0.3882(3) 0.0475(9) Uani 1 1 d . . .
H13 H 0.1390 0.1399 0.3930 0.057 Uiso 1 1 calc R . .
C16 C 0.6552(2) 0.0482(2) 0.3885(3) 0.0487(9) Uani 1 1 d . . .
C17 C 0.6874(2) -0.0233(2) 0.3683(3) 0.0590(11) Uani 1 1 d . . .
H17 H 0.6489 -0.0652 0.3590 0.071 Uiso 1 1 calc R . .
C18 C 0.7157(2) 0.1078(2) 0.3990(3) 0.0630(12) Uani 1 1 d . . .
H18 H 0.6969 0.1577 0.4115 0.076 Uiso 1 1 calc R . .
C19 C 0.7766(2) -0.0331(2) 0.3618(3) 0.0530(10) Uani 1 1 d . . .
H19 H 0.7972 -0.0825 0.3493 0.064 Uiso 1 1 calc R . .
C20 C 0.8038(2) 0.0937(2) 0.3912(3) 0.0552(10) Uani 1 1 d . . .
H20 H 0.8436 0.1348 0.3992 0.066 Uiso 1 1 calc R . .
N7 N 0.83478(17) 0.02417(15) 0.37260(19) 0.0380(6) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.257(2) . ?
Cd1 O3 2.3122(19) 2 ?
Cd1 N2 2.332(3) . ?
Cd1 N7 2.333(3) 1_455 ?
Cd1 O2 2.362(2) 3_556 ?
Cd1 O4 2.474(2) 2 ?
Cd1 C1 2.729(3) 2 ?
O2 C8 1.236(3) . ?
O2 Cd1 2.362(2) 3_556 ?
O3 C1 1.264(3) . ?
O3 Cd1 2.3122(19) 2_545 ?
O4 C1 1.244(3) . ?
O4 Cd1 2.474(2) 2_545 ?
O1 C8 1.269(3) . ?
C1 C2 1.504(4) . ?
C1 Cd1 2.729(3) 2_545 ?
C6 C7 1.378(4) . ?
C6 C5 1.389(4) . ?
C6 C8 1.495(4) . ?
N2 C9 1.324(4) . ?
N2 C13 1.342(4) . ?
N5 C15 1.354(4) . ?
N5 C14 1.371(4) . ?
N5 N6 1.387(4) . ?
C2 C7 1.375(4) . ?
C2 C3 1.382(4) . ?
C4 N1 1.395(4) . ?
C4 C5 1.388(4) . ?
C4 C3 1.393(4) . ?
N4 C15 1.316(5) . ?
N4 N3 1.384(4) . ?
C11 C10 1.372(5) . ?
C11 C12 1.395(5) . ?
C11 C14 1.478(5) . ?
C9 C10 1.383(5) . ?
C12 C13 1.377(5) . ?
C14 N3 1.295(5) . ?
C15 C16 1.476(5) . ?
C16 C17 1.367(5) . ?
C16 C18 1.376(5) . ?
C17 C19 1.374(5) . ?
C18 C20 1.370(5) . ?
C19 N7 1.323(4) . ?
C20 N7 1.325(4) . ?
N7 Cd1 2.333(3) 1_655 ?

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 143.36(7) . 2 ?
O1 Cd1 N2 95.00(9) . . ?
O3 Cd1 N2 87.60(8) 2 . ?
O1 Cd1 N7 94.91(9) . 1_455 ?
O3 Cd1 N7 88.18(8) 2 1_455 ?
N2 Cd1 N7 168.27(9) . 1_455 ?
O1 Cd1 O2 128.87(7) . 3_556 ?
O3 Cd1 O2 87.77(7) 2 3_556 ?
N2 Cd1 O2 84.39(8) . 3_556 ?
N7 Cd1 O2 84.51(9) 1_455 3_556 ?
O1 Cd1 O4 88.87(7) . 2 ?
O3 Cd1 O4 54.56(6) 2 2 ?
N2 Cd1 O4 89.51(8) . 2 ?
N7 Cd1 O4 96.94(9) 1_455 2 ?
O2 Cd1 O4 142.10(7) 3_556 2 ?
O1 Cd1 C1 115.98(8) . 2 ?
O3 Cd1 C1 27.47(7) 2 2 ?
N2 Cd1 C1 87.55(9) . 2 ?
N7 Cd1 C1 93.73(9) 1_455 2 ?
O2 Cd1 C1 115.07(8) 3_556 2 ?
O4 Cd1 C1 27.11(7) 2 2 ?
C8 O2 Cd1 172.4(2) . 3_556 ?
C1 O3 Cd1 94.96(17) . 2_545 ?
C1 O4 Cd1 87.97(17) . 2_545 ?
C8 O1 Cd1 102.54(17) . . ?
O4 C1 O3 122.4(3) . . ?
O4 C1 C2 120.6(3) . . ?
O3 C1 C2 117.0(2) . . ?
O4 C1 Cd1 64.92(15) . 2_545 ?
O3 C1 Cd1 57.56(14) . 2_545 ?
C2 C1 Cd1 173.6(2) . 2_545 ?
C7 C6 C5 119.1(3) . . ?
C7 C6 C8 119.6(2) . . ?
C5 C6 C8 121.3(2) . . ?
C9 N2 C13 117.4(3) . . ?
C9 N2 Cd1 124.0(2) . . ?
C13 N2 Cd1 118.6(2) . . ?
C15 N5 C14 104.5(3) . . ?
C15 N5 N6 125.0(3) . . ?
C14 N5 N6 129.9(3) . . ?
O2 C8 O1 121.0(3) . . ?
O2 C8 C6 122.2(2) . . ?
O1 C8 C6 116.7(2) . . ?
C7 C2 C3 119.7(3) . . ?
C7 C2 C1 119.7(2) . . ?
C3 C2 C1 120.6(3) . . ?
N1 C4 C5 121.7(3) . . ?
N1 C4 C3 119.7(3) . . ?
C5 C4 C3 118.6(3) . . ?
C2 C7 C6 121.0(3) . . ?
C6 C5 C4 121.0(3) . . ?
C15 N4 N3 106.6(3) . . ?
C10 C11 C12 118.1(3) . . ?
C10 C11 C14 124.8(3) . . ?
C12 C11 C14 116.8(3) . . ?
N2 C9 C10 123.3(3) . . ?
C2 C3 C4 120.7(3) . . ?
C11 C12 C13 118.6(3) . . ?
N3 C14 N5 110.5(3) . . ?
N3 C14 C11 122.6(3) . . ?
N5 C14 C11 126.9(4) . . ?
C11 C10 C9 119.3(3) . . ?
N4 C15 N5 110.7(3) . . ?
N4 C15 C16 121.6(4) . . ?
N5 C15 C16 127.7(4) . . ?
C14 N3 N4 107.7(3) . . ?
N2 C13 C12 123.3(3) . . ?
C17 C16 C18 116.8(3) . . ?
C17 C16 C15 124.6(3) . . ?
C18 C16 C15 118.4(3) . . ?
C16 C17 C19 119.9(3) . . ?
C20 C18 C16 120.0(3) . . ?
N7 C19 C17 123.2(3) . . ?
N7 C20 C18 123.0(3) . . ?
C19 N7 C20 117.1(3) . . ?
C19 N7 Cd1 126.3(2) . 1_655 ?
C20 N7 Cd1 116.5(2) . 1_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cd1 O1 C8 178.89(17) 2 . . . ?
N2 Cd1 O1 C8 86.2(2) . . . . ?
N7 Cd1 O1 C8 -87.5(2) 1_455 . . . ?
O2 Cd1 O1 C8 -0.6(2) 3_556 . . . ?
O4 Cd1 O1 C8 175.6(2) 2 . . . ?
C1 Cd1 O1 C8 175.89(19) 2 . . . ?
Cd1 O4 C1 O3 -3.2(3) 2_545 . . . ?
Cd1 O4 C1 C2 176.3(3) 2_545 . . . ?
Cd1 O3 C1 O4 3.5(3) 2_545 . . . ?
Cd1 O3 C1 C2 -176.1(2) 2_545 . . . ?
O1 Cd1 N2 C9 3.9(3) . . . . ?
O3 Cd1 N2 C9 -139.4(3) 2 . . . ?
N7 Cd1 N2 C9 151.5(4) 1_455 . . . ?
O2 Cd1 N2 C9 132.6(3) 3_556 . . . ?
O4 Cd1 N2 C9 -84.9(3) 2 . . . ?
C1 Cd1 N2 C9 -111.9(3) 2 . . . ?
O1 Cd1 N2 C13 -176.2(2) . . . . ?
O3 Cd1 N2 C13 40.4(2) 2 . . . ?
N7 Cd1 N2 C13 -28.6(6) 1_455 . . . ?
O2 Cd1 N2 C13 -47.6(2) 3_556 . . . ?
O4 Cd1 N2 C13 95.0(2) 2 . . . ?
C1 Cd1 N2 C13 67.9(3) 2 . . . ?
Cd1 O2 C8 O1 -171.5(14) 3_556 . . . ?
Cd1 O2 C8 C6 6.9(18) 3_556 . . . ?
Cd1 O1 C8 O2 2.1(3) . . . . ?
Cd1 O1 C8 C6 -176.5(2) . . . . ?
C7 C6 C8 O2 -174.6(3) . . . . ?
C5 C6 C8 O2 4.1(5) . . . . ?
C7 C6 C8 O1 3.9(4) . . . . ?
C5 C6 C8 O1 -177.4(3) . . . . ?
O4 C1 C2 C7 -172.4(3) . . . . ?
O3 C1 C2 C7 7.1(5) . . . . ?
Cd1 C1 C2 C7 -24(2) 2_545 . . . ?
O4 C1 C2 C3 7.7(5) . . . . ?
O3 C1 C2 C3 -172.7(3) . . . . ?
Cd1 C1 C2 C3 156.0(18) 2_545 . . . ?
C3 C2 C7 C6 -0.8(5) . . . . ?
C1 C2 C7 C6 179.3(3) . . . . ?
C5 C6 C7 C2 0.1(5) . . . . ?
C8 C6 C7 C2 178.8(3) . . . . ?
C7 C6 C5 C4 -0.2(5) . . . . ?
C8 C6 C5 C4 -178.8(3) . . . . ?
N1 C4 C5 C6 178.1(3) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C13 N2 C9 C10 1.8(5) . . . . ?
Cd1 N2 C9 C10 -178.4(3) . . . . ?
C7 C2 C3 C4 1.6(5) . . . . ?
C1 C2 C3 C4 -178.5(3) . . . . ?
N1 C4 C3 C2 -178.9(3) . . . . ?
C5 C4 C3 C2 -1.7(6) . . . . ?
C10 C11 C12 C13 0.5(6) . . . . ?
C14 C11 C12 C13 -174.6(3) . . . . ?
C15 N5 C14 N3 -1.8(5) . . . . ?
N6 N5 C14 N3 -173.2(4) . . . . ?
C15 N5 C14 C11 179.1(4) . . . . ?
N6 N5 C14 C11 7.6(7) . . . . ?
C10 C11 C14 N3 -143.4(4) . . . . ?
C12 C11 C14 N3 31.4(6) . . . . ?
C10 C11 C14 N5 35.7(6) . . . . ?
C12 C11 C14 N5 -149.5(4) . . . . ?
C12 C11 C10 C9 -0.2(6) . . . . ?
C14 C11 C10 C9 174.5(4) . . . . ?
N2 C9 C10 C11 -1.0(6) . . . . ?
N3 N4 C15 N5 -3.0(5) . . . . ?
N3 N4 C15 C16 178.9(4) . . . . ?
C14 N5 C15 N4 3.0(5) . . . . ?
N6 N5 C15 N4 175.0(4) . . . . ?
C14 N5 C15 C16 -179.1(4) . . . . ?
N6 N5 C15 C16 -7.1(6) . . . . ?
N5 C14 N3 N4 0.0(5) . . . . ?
C11 C14 N3 N4 179.2(4) . . . . ?
C15 N4 N3 C14 1.8(5) . . . . ?
C9 N2 C13 C12 -1.4(5) . . . . ?
Cd1 N2 C13 C12 178.7(3) . . . . ?
C11 C12 C13 N2 0.3(6) . . . . ?
N4 C15 C16 C17 144.4(4) . . . . ?
N5 C15 C16 C17 -33.3(6) . . . . ?
N4 C15 C16 C18 -30.2(6) . . . . ?
N5 C15 C16 C18 152.0(4) . . . . ?
C18 C16 C17 C19 1.6(6) . . . . ?
C15 C16 C17 C19 -173.2(4) . . . . ?
C17 C16 C18 C20 -1.3(6) . . . . ?
C15 C16 C18 C20 173.8(4) . . . . ?
C16 C17 C19 N7 -1.2(6) . . . . ?
C16 C18 C20 N7 0.6(7) . . . . ?
C17 C19 N7 C20 0.5(6) . . . . ?
C17 C19 N7 Cd1 -179.6(3) . . . 1_655 ?
C18 C20 N7 C19 -0.2(6) . . . . ?
C18 C20 N7 Cd1 179.9(3) . . . 1_655 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.063
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.022 0.025 2031 573 ' '
_platon_squeeze_details          
;                                                      
;
