# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_ja14jmp390n
_database_code_depnum_ccdc_archive 'CCDC 1562066'
_audit_update_record             
;
2017-07-13 deposited with the CCDC.
2018-08-22 downloaded from the CCDC.
;
_audit_creation_date             2017-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 N, 0.25(C24 Cd4 N36.8)'
_chemical_formula_sum            'C18 Cd N10'
_chemical_formula_weight         468.68
_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'
N N 0.0061 0.0033 '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'

_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      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   11.6728(13)
_cell_length_b                   11.6728(13)
_cell_length_c                   17.818(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2427.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    885
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.05
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2539
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.437
_diffrn_reflns_theta_min         2.468
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                453
_reflns_number_total             680
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         680
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.103
_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)+(0.0957P)²+0.1425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1543
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C3(0.333) C2(0.25) C4(0.25) C5(0.25) C2A(0.25) C5A(0.25)
 C4A(0.167) C1A(0.25) C3A(0.25) N3(0.125) N3A(0.125) N4(0.075) N4A(0.075)
 Fixed X: N4A(0.5)
 Fixed Y: N4A(0.5892)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
C3 C 0.4350(14) 0.9350(14) 0.3052(13) 0.173(6) Uiso 0.666 2 d S T P A 1
Cd1 Cd 0.5000 0.5000 0.5000 0.0910(4) Uani 1 8 d S T P . .
C2 C 0.5841(19) 0.7856(16) 0.5000 0.089(6) Uiso 0.5 2 d S T P . .
C4 C 0.425(3) 0.853(2) 0.348(2) 0.174(10) Uiso 0.25 1 d . . . A 2
C5 C 0.299(2) 0.833(2) 0.3833(13) 0.135(9) Uiso 0.25 1 d . . . A 2
C2A C 0.585(2) 0.7703(19) 0.5207(11) 0.085(6) Uiso 0.25 1 d . . . . .
C5A C 0.265(2) 0.813(2) 0.3586(12) 0.130(8) Uiso 0.25 1 d . . . A 1
C4A C 0.344(2) 0.844(2) 0.296(3) 0.189(10) Uiso 0.334 2 d S T P A 1
C1A C 0.500(3) 0.5444(18) 0.6848(12) 0.106(7) Uiso 0.25 1 d . . . . .
C3A C 0.371(3) 0.942(4) 0.281(3) 0.173(11) Uiso 0.25 1 d . . . A 2
N1 N 0.5000 0.5000 0.6292(7) 0.173(7) Uani 1 4 d S T P . .
N5 N 0.5000 1.0000 0.2500 0.105(3) Uani 1 8 d S T P . .
N3 N 0.6136(10) 0.8864(10) 0.5000 0.113(5) Uiso 0.5 4 d S T P . .
N2 N 0.5477(6) 0.6928(5) 0.5000 0.136(2) Uani 1 2 d S T P . .
N3A N 0.6224(13) 0.8776(13) 0.5393(12) 0.097(5) Uiso 0.25 2 d S T P . .
N4 N 0.586(5) 0.586(5) 0.7500 0.15(2) Uiso 0.15 2 d S T P . .
N4A N 0.5000 0.5892 0.7500 0.126(15) Uiso 0.15 2 d S T P . .


_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
C3 C4A 1.51(5) . ?
C3 N5 1.46(2) . ?
Cd1 N1 2.302(12) . ?
Cd1 N1 2.302(12) 17_666 ?
Cd1 N2 2.319(7) 3_655 ?
Cd1 N2 2.319(7) . ?
Cd1 N2 2.319(7) 19_566 ?
Cd1 N2 2.319(7) 17_666 ?
C2 C2A 0.41(2) 18_556 ?
C2 N3 1.226(19) . ?
C2 N2 1.16(2) . ?
C2 N3A 1.36(2) . ?
C2 N3A 1.36(2) 18_556 ?
C4 C4 1.18(5) 32_455 ?
C4 C5 1.40(3) 32_455 ?
C4 C5 1.61(3) . ?
C4 C3A 1.22(5) 32_455 ?
C4 C3A 1.70(5) . ?
C5 C4 1.40(3) 32_455 ?
C5 C5 0.55(6) 32_455 ?
C2A C2A 0.74(4) 18_556 ?
C2A N3 1.44(3) . ?
C2A N2 1.07(2) . ?
C2A N3A 1.70(3) 18_556 ?
C2A N3A 1.37(3) . ?
C5A C5A 0.79(4) 32_455 ?
C5A C4A 1.48(5) . ?
C4A C5A 1.48(5) 32_455 ?
C1A C1A 0.73(3) 4_565 ?
C1A C1A 1.04(4) 2_665 ?
C1A C1A 0.73(3) 3_655 ?
C1A N1 1.12(3) . ?
C1A N4 1.61(6) 3_655 ?
C1A N4 1.60(6) . ?
C1A N4A 1.27(2) . ?
C1A N4A 1.64(3) 4_565 ?
C1A N4A 1.65(3) 3_655 ?
C1A N4A 1.94(2) 2_665 ?
C3A C4 1.22(5) 32_455 ?
C3A C3A 1.75(10) 6_575 ?
C3A C3A 1.16(7) 32_455 ?
C3A N5 1.74(4) . ?
N1 C1A 1.12(3) 2_665 ?
N1 C1A 1.12(3) 4_565 ?
N1 C1A 1.12(3) 3_655 ?
N5 C3 1.46(2) 2_675 ?
N5 C3 1.46(2) 28_655 ?
N5 C3 1.46(2) 27_465 ?
N5 C3A 1.74(4) 31_665 ?
N5 C3A 1.74(4) 32_455 ?
N5 C3A 1.74(4) 27_465 ?
N5 C3A 1.74(4) 5_655 ?
N5 C3A 1.74(4) 6_575 ?
N5 C3A 1.74(4) 2_675 ?
N5 C3A 1.74(4) 28_655 ?
N3 C2 1.23(2) 31_665 ?
N3 C2A 1.44(3) 18_556 ?
N3 C2A 1.44(3) 16_665 ?
N3 C2A 1.44(3) 31_665 ?
N3 N3A 0.72(2) 18_556 ?
N3 N3A 0.72(2) . ?
N2 C2A 1.07(2) 18_556 ?
N3A C2 1.36(2) 31_665 ?
N3A C2A 1.37(3) 31_665 ?
N3A C2A 1.70(3) 18_556 ?
N3A C2A 1.70(3) 16_665 ?
N3A N3A 1.40(4) 18_556 ?
N4 C1A 1.61(6) 4_565 ?
N4 C1A 1.61(6) 5_656 ?
N4 C1A 1.60(6) 7_556 ?
N4 N4A 1.00(5) 4_565 ?
N4 N4A 1.00(5) . ?
N4A C1A 1.94(2) 2_665 ?
N4A C1A 1.64(3) 3_655 ?
N4A C1A 1.65(3) 8_666 ?
N4A C1A 1.65(3) 4_565 ?
N4A C1A 1.27(2) 5_656 ?
N4A C1A 1.64(3) 7_556 ?
N4A C1A 1.94(2) 6_566 ?
N4A N4 1.00(5) 3_655 ?
N4A N4A 1.47252(16) 4_565 ?
N4A N4A 1.47252(16) 3_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
N5 C3 C4A 131(2) . . ?
N1 Cd1 N1 180.0 . 17_666 ?
N1 Cd1 N2 90.000(1) . 17_666 ?
N1 Cd1 N2 90.000(1) . 3_655 ?
N1 Cd1 N2 90.000(1) . . ?
N1 Cd1 N2 90.000(1) 17_666 3_655 ?
N1 Cd1 N2 90.000(1) 17_666 . ?
N1 Cd1 N2 90.000(1) 17_666 19_566 ?
N1 Cd1 N2 90.000(1) 17_666 17_666 ?
N1 Cd1 N2 90.000(1) . 19_566 ?
N2 Cd1 N2 180.0 19_566 3_655 ?
N2 Cd1 N2 90.000(1) 17_666 19_566 ?
N2 Cd1 N2 180.0 . 17_666 ?
N2 Cd1 N2 90.000(1) . 19_566 ?
N2 Cd1 N2 90.000(1) 17_666 3_655 ?
N2 Cd1 N2 90.000(1) . 3_655 ?
C2A C2 N3 114(6) 18_556 . ?
C2A C2 N2 67(6) 18_556 . ?
C2A C2 N3A 143(7) 18_556 . ?
C2A C2 N3A 82(5) 18_556 18_556 ?
N3 C2 N3A 31.6(11) . 18_556 ?
N3 C2 N3A 31.6(11) . . ?
N2 C2 N3 175(2) . . ?
N2 C2 N3A 148.9(10) . 18_556 ?
N2 C2 N3A 148.9(10) . . ?
N3A C2 N3A 62(2) . 18_556 ?
C4 C4 C5 57.4(13) 32_455 . ?
C4 C4 C5 76.9(16) 32_455 32_455 ?
C4 C4 C3A 46.2(13) 32_455 . ?
C4 C4 C3A 90(2) 32_455 32_455 ?
C5 C4 C5 20(2) 32_455 . ?
C5 C4 C3A 108(3) 32_455 . ?
C5 C4 C3A 92(2) . . ?
C3A C4 C5 124(3) 32_455 . ?
C3A C4 C5 130(3) 32_455 32_455 ?
C3A C4 C3A 43(3) 32_455 . ?
C4 C5 C4 46(2) 32_455 . ?
C5 C5 C4 57.4(13) 32_455 . ?
C5 C5 C4 103.1(16) 32_455 32_455 ?
C2A C2A N3 75.2(8) 18_556 . ?
C2A C2A N2 69.8(11) 18_556 . ?
C2A C2A N3A 51.1(9) 18_556 18_556 ?
C2A C2A N3A 104.1(13) 18_556 . ?
N3 C2A N3A 24.6(8) . 18_556 ?
N2 C2A N3 143.0(19) . . ?
N2 C2A N3A 171(3) . . ?
N2 C2A N3A 120.6(16) . 18_556 ?
N3A C2A N3 29.4(10) . . ?
N3A C2A N3A 53.0(16) . 18_556 ?
C5A C5A C4A 74.6(9) 32_455 . ?
C5A C4A C3 122(3) 32_455 . ?
C5A C4A C3 122(3) . . ?
C5A C4A C5A 30.8(19) . 32_455 ?
C1A C1A C1A 45.002(13) 3_655 2_665 ?
C1A C1A C1A 45.00(3) 4_565 2_665 ?
C1A C1A C1A 90.005(16) 4_565 3_655 ?
C1A C1A N1 70.9(8) 4_565 . ?
C1A C1A N1 70.9(8) 3_655 . ?
C1A C1A N1 62.4(11) 2_665 . ?
C1A C1A N4 77(4) 4_565 . ?
C1A C1A N4 108(3) 2_665 . ?
C1A C1A N4 131(2) 3_655 . ?
C1A C1A N4 76(4) 3_655 3_655 ?
C1A C1A N4 131(2) 4_565 3_655 ?
C1A C1A N4 107(3) 2_665 3_655 ?
C1A C1A N4A 71(3) 2_665 3_655 ?
C1A C1A N4A 114.2(10) 2_665 . ?
C1A C1A N4A 107(3) 3_655 . ?
C1A C1A N4A 55.7(19) 3_655 2_665 ?
C1A C1A N4A 36.7(7) 2_665 2_665 ?
C1A C1A N4A 103(2) 3_655 4_565 ?
C1A C1A N4A 48.0(19) 4_565 4_565 ?
C1A C1A N4A 107(3) 4_565 . ?
C1A C1A N4A 72(3) 2_665 4_565 ?
C1A C1A N4A 55.2(19) 4_565 2_665 ?
C1A C1A N4A 47.7(19) 3_655 3_655 ?
C1A C1A N4A 103(2) 4_565 3_655 ?
N1 C1A N4 141(3) . 3_655 ?
N1 C1A N4 142(3) . . ?
N1 C1A N4A 118(2) . 3_655 ?
N1 C1A N4A 99.0(14) . 2_665 ?
N1 C1A N4A 119(2) . 4_565 ?
N1 C1A N4A 177(2) . . ?
N4 C1A N4 77(3) . 3_655 ?
N4 C1A N4A 35.7(17) 3_655 3_655 ?
N4 C1A N4A 79(2) . 2_665 ?
N4 C1A N4A 89(2) 3_655 4_565 ?
N4 C1A N4A 89(2) . 3_655 ?
N4 C1A N4A 35.9(17) . 4_565 ?
N4 C1A N4A 79(2) 3_655 2_665 ?
N4A C1A N4 38.6(13) . . ?
N4A C1A N4 38.4(13) . 3_655 ?
N4A C1A N4A 47.6(6) 4_565 2_665 ?
N4A C1A N4A 47.5(6) 3_655 2_665 ?
N4A C1A N4A 58.9(11) . 3_655 ?
N4A C1A N4A 77.6(11) . 2_665 ?
N4A C1A N4A 59.1(11) . 4_565 ?
N4A C1A N4A 78.6(10) 4_565 3_655 ?
C4 C3A C4 44(2) 32_455 . ?
C4 C3A C3A 157(3) . 6_575 ?
C4 C3A C3A 138(5) 32_455 6_575 ?
C4 C3A N5 122(4) 32_455 . ?
C4 C3A N5 98(2) . . ?
C3A C3A C4 46.2(13) 32_455 . ?
C3A C3A C4 90(2) 32_455 32_455 ?
C3A C3A C3A 123.0(16) 32_455 6_575 ?
C3A C3A N5 70.4(13) 32_455 . ?
N5 C3A C3A 59.7(15) . 6_575 ?
C1A N1 Cd1 152.4(12) 4_565 . ?
C1A N1 Cd1 152.4(12) 2_665 . ?
C1A N1 Cd1 152.4(12) . . ?
C1A N1 Cd1 152.4(12) 3_655 . ?
C1A N1 C1A 38.3(15) 3_655 2_665 ?
C1A N1 C1A 38.3(15) 4_565 2_665 ?
C1A N1 C1A 38.3(15) . 4_565 ?
C1A N1 C1A 55(2) . 2_665 ?
C1A N1 C1A 55(2) 4_565 3_655 ?
C1A N1 C1A 38.3(15) . 3_655 ?
C3 N5 C3 95.0(19) . 2_675 ?
C3 N5 C3 117.2(10) 2_675 28_655 ?
C3 N5 C3 117.2(10) . 28_655 ?
C3 N5 C3 117.2(10) 2_675 27_465 ?
C3 N5 C3 117.2(10) . 27_465 ?
C3 N5 C3 95.0(19) 28_655 27_465 ?
C3A N5 C3A 143(3) 28_655 27_465 ?
C3A N5 C3A 61(3) 31_665 27_465 ?
C3A N5 C3A 143(3) 6_575 5_655 ?
C3A N5 C3A 61(3) 6_575 . ?
C3A N5 C3A 134(3) 32_455 27_465 ?
C3A N5 C3A 39(3) 32_455 . ?
C3A N5 C3A 125(3) 31_665 . ?
C3A N5 C3A 39(3) 6_575 27_465 ?
C3A N5 C3A 125(3) 6_575 28_655 ?
C3A N5 C3A 39(3) 28_655 5_655 ?
C3A N5 C3A 125(3) 2_675 32_455 ?
C3A N5 C3A 95.9(10) 32_455 5_655 ?
C3A N5 C3A 95.9(10) 31_665 6_575 ?
C3A N5 C3A 143(3) 2_675 . ?
C3A N5 C3A 134(3) 2_675 6_575 ?
C3A N5 C3A 95.9(10) 2_675 27_465 ?
C3A N5 C3A 95.9(10) 32_455 6_575 ?
C3A N5 C3A 95.9(10) 27_465 . ?
C3A N5 C3A 134(3) 31_665 28_655 ?
C3A N5 C3A 125(3) 5_655 27_465 ?
C3A N5 C3A 95.9(10) 2_675 28_655 ?
C3A N5 C3A 39(3) 31_665 2_675 ?
C3A N5 C3A 134(3) 5_655 . ?
C3A N5 C3A 95.9(10) 28_655 . ?
C3A N5 C3A 95.9(10) 31_665 5_655 ?
C3A N5 C3A 143(3) 31_665 32_455 ?
C3A N5 C3A 61(3) 2_675 5_655 ?
C3A N5 C3A 61(3) 32_455 28_655 ?
C2 N3 C2 123(3) 31_665 . ?
C2 N3 C2A 118.9(13) . 31_665 ?
C2 N3 C2A 118.9(13) 31_665 18_556 ?
C2 N3 C2A 15.0(9) 31_665 31_665 ?
C2 N3 C2A 15.0(9) . . ?
C2 N3 C2A 15.0(9) 31_665 16_665 ?
C2 N3 C2A 15.0(9) . 18_556 ?
C2 N3 C2A 118.9(13) 31_665 . ?
C2 N3 C2A 118.9(13) . 16_665 ?
C2A N3 C2A 29.6(16) 31_665 16_665 ?
C2A N3 C2A 111(2) 18_556 16_665 ?
C2A N3 C2A 120(2) . 16_665 ?
C2A N3 C2A 120(2) 18_556 31_665 ?
C2A N3 C2A 111(2) . 31_665 ?
C2A N3 C2A 29.6(16) . 18_556 ?
N3A N3 C2 84.4(14) . . ?
N3A N3 C2 84.4(14) 18_556 31_665 ?
N3A N3 C2 84.4(14) . 31_665 ?
N3A N3 C2 84.4(14) 18_556 . ?
N3A N3 C2A 98.5(19) . 16_665 ?
N3A N3 C2A 98.5(19) 18_556 31_665 ?
N3A N3 C2A 98.5(19) 18_556 . ?
N3A N3 C2A 69.4(14) 18_556 16_665 ?
N3A N3 C2A 98.5(19) . 18_556 ?
N3A N3 C2A 69.4(14) . 31_665 ?
N3A N3 C2A 69.4(14) 18_556 18_556 ?
N3A N3 C2A 69.4(14) . . ?
N3A N3 N3A 157(5) . 18_556 ?
C2 N2 Cd1 172.5(12) . . ?
C2A N2 Cd1 156.7(12) . . ?
C2A N2 Cd1 156.7(12) 18_556 . ?
C2A N2 C2 20.6(12) . . ?
C2A N2 C2 20.6(12) 18_556 . ?
C2A N2 C2A 40(2) 18_556 . ?
C2 N3A C2 105(2) 31_665 . ?
C2 N3A C2A 8.4(13) 31_665 16_665 ?
C2 N3A C2A 115.3(16) 31_665 . ?
C2 N3A C2A 17.3(9) 31_665 31_665 ?
C2 N3A C2A 115.3(16) . 31_665 ?
C2 N3A C2A 17.3(9) . . ?
C2 N3A C2A 96.8(13) . 16_665 ?
C2 N3A C2A 8.4(12) . 18_556 ?
C2 N3A C2A 96.8(13) 31_665 18_556 ?
C2 N3A N3A 58.9(10) 31_665 18_556 ?
C2 N3A N3A 58.9(10) . 18_556 ?
C2A N3A C2A 108(2) . 16_665 ?
C2A N3A C2A 121(3) . 31_665 ?
C2A N3A C2A 108(2) 31_665 18_556 ?
C2A N3A C2A 24.9(14) . 18_556 ?
C2A N3A C2A 24.9(14) 31_665 16_665 ?
C2A N3A C2A 88.8(19) 18_556 16_665 ?
C2A N3A N3A 75.9(13) 31_665 18_556 ?
C2A N3A N3A 75.9(13) . 18_556 ?
N3 N3A C2 64.0(15) . . ?
N3 N3A C2 64.0(15) . 31_665 ?
N3 N3A C2A 56.9(17) . 16_665 ?
N3 N3A C2A 81.3(17) . . ?
N3 N3A C2A 81.3(17) . 31_665 ?
N3 N3A C2A 56.9(16) . 18_556 ?
N3 N3A N3A 12(3) . 18_556 ?
N3A N3A C2A 51.1(9) 18_556 18_556 ?
N3A N3A C2A 51.1(9) 18_556 16_665 ?
C1A N4 C1A 26.4(15) . 4_565 ?
C1A N4 C1A 26.4(15) 7_556 5_656 ?
C1A N4 C1A 99(5) 4_565 5_656 ?
C1A N4 C1A 93(4) 7_556 4_565 ?
C1A N4 C1A 99(5) . 7_556 ?
C1A N4 C1A 93(4) . 5_656 ?
N4A N4 C1A 74(4) . 4_565 ?
N4A N4 C1A 53(3) . . ?
N4A N4 C1A 52(3) . 5_656 ?
N4A N4 C1A 74(4) 4_565 5_656 ?
N4A N4 C1A 53(3) 4_565 7_556 ?
N4A N4 C1A 74(4) . 7_556 ?
N4A N4 C1A 74(4) 4_565 . ?
N4A N4 C1A 52(3) 4_565 4_565 ?
N4A N4 N4A 95(7) . 4_565 ?
C1A N4A C1A 29.1(13) 5_656 6_566 ?
C1A N4A C1A 25.2(13) 5_656 8_666 ?
C1A N4A C1A 131.5(19) 5_656 . ?
C1A N4A C1A 25.2(13) . 4_565 ?
C1A N4A C1A 101(2) 4_565 8_666 ?
C1A N4A C1A 102(2) 3_655 7_556 ?
C1A N4A C1A 73.3(13) 2_665 6_566 ?
C1A N4A C1A 102.4(11) . 6_566 ?
C1A N4A C1A 21.5(8) 7_556 6_566 ?
C1A N4A C1A 36.8(15) 3_655 4_565 ?
C1A N4A C1A 21.5(8) 3_655 2_665 ?
C1A N4A C1A 112.6(12) 5_656 4_565 ?
C1A N4A C1A 112.6(12) 5_656 3_655 ?
C1A N4A C1A 36.8(15) 7_556 8_666 ?
C1A N4A C1A 89.9(12) 3_655 8_666 ?
C1A N4A C1A 21.6(8) 8_666 6_566 ?
C1A N4A C1A 25.4(13) . 3_655 ?
C1A N4A C1A 29.1(13) . 2_665 ?
C1A N4A C1A 102.4(11) 5_656 2_665 ?
C1A N4A C1A 85.2(17) 7_556 2_665 ?
C1A N4A C1A 25.4(13) 5_656 7_556 ?
C1A N4A C1A 89.9(12) 7_556 4_565 ?
C1A N4A C1A 21.6(8) 4_565 2_665 ?
C1A N4A C1A 85.2(17) 3_655 6_566 ?
C1A N4A C1A 112.6(12) . 7_556 ?
C1A N4A C1A 84.9(17) 4_565 6_566 ?
C1A N4A C1A 112.6(12) . 8_666 ?
C1A N4A C1A 84.9(17) 8_666 2_665 ?
C1A N4A N4A 73.0(14) . 4_565 ?
C1A N4A N4A 73.3(14) . 3_655 ?
C1A N4A N4A 73.3(14) 5_656 4_565 ?
C1A N4A N4A 73.0(14) 5_656 3_655 ?
N4 N4A C1A 89(2) . . ?
N4 N4A C1A 70(2) 3_655 8_666 ?
N4 N4A C1A 107(2) . 8_666 ?
N4 N4A C1A 70(2) . 7_556 ?
N4 N4A C1A 107(2) 3_655 4_565 ?
N4 N4A C1A 88(3) . 6_566 ?
N4 N4A C1A 89(2) 3_655 5_656 ?
N4 N4A C1A 70(2) . 4_565 ?
N4 N4A C1A 107(2) . 3_655 ?
N4 N4A C1A 89(2) 3_655 . ?
N4 N4A C1A 89(2) . 5_656 ?
N4 N4A C1A 70(2) 3_655 3_655 ?
N4 N4A C1A 88(3) 3_655 2_665 ?
N4 N4A C1A 107(2) 3_655 7_556 ?
N4 N4A C1A 88(3) 3_655 6_566 ?
N4 N4A C1A 88(3) . 2_665 ?
N4 N4A N4 175(7) 3_655 . ?
N4 N4A N4A 133(3) . 3_655 ?
N4 N4A N4A 133(3) 3_655 4_565 ?
N4 N4A N4A 43(3) 3_655 3_655 ?
N4 N4A N4A 43(3) . 4_565 ?
N4A N4A C1A 47.9(9) 3_655 3_655 ?
N4A N4A C1A 55.3(10) 3_655 2_665 ?
N4A N4A C1A 55.5(10) 3_655 6_566 ?
N4A N4A C1A 55.5(10) 4_565 2_665 ?
N4A N4A C1A 47.8(9) 4_565 4_565 ?
N4A N4A C1A 76.9(10) 4_565 8_666 ?
N4A N4A C1A 47.9(9) 4_565 7_556 ?
N4A N4A C1A 76.9(10) 3_655 4_565 ?
N4A N4A C1A 77.1(10) 3_655 7_556 ?
N4A N4A C1A 47.8(9) 3_655 8_666 ?
N4A N4A C1A 55.3(10) 4_565 6_566 ?
N4A N4A C1A 77.1(10) 4_565 3_655 ?
N4A N4A N4A 90.0 3_655 4_565 ?

_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_ja14jmp300n
_database_code_depnum_ccdc_archive 'CCDC 1562068'
_audit_update_record             
;
2017-07-13 deposited with the CCDC.
2018-08-22 downloaded from the CCDC.
;
_audit_creation_date             2017-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Cd N9, 3(C3 N0.25), C3 H7 N0.25'
_chemical_formula_sum            'C18 H28 Cd N10'
_chemical_formula_weight         496.90
_chemical_absolute_configuration ?
_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'
N N 0.0061 0.0033 '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'

_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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   16.3047(4)
_cell_length_b                   16.3047(4)
_cell_length_c                   17.6047(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4680.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    300
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2008/1(Sheldrick)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            114578
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.579
_diffrn_reflns_theta_min         2.314
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                4120
_reflns_number_total             4854
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 1651 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(11)
_refine_ls_extinction_coef       0.0072(4)
_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   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4854
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.060
_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)+(0.0498P)²+2.9164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N8 \\sim N8A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
3. Others
 Fixed Sof: N8(0.6) N9(0.5) C9(0.5) C7(0.6) C8(0.65) C15(0.333) C13(0.5)
 C20(0.5) N9A(0.25) N9B(0.25) C17A(0.45) C16A(0.5) C21(0.5) C19(0.5)
 C22(0.3333) C7A(0.4) C9A(0.5) C8B(0.35) C16(0.5) C17(0.55) N8A(0.4) C18A(0.5)
 C18(0.5) C15A(0.3333)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
4.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C5 C 0.2349(6) 0.2358(5) 0.9674(4) 0.099(3) Uani 1 1 d . . . . .
C4 C 0.2147(7) 0.2160(6) 1.0937(4) 0.109(4) Uani 1 1 d . . . . .
N8 N 0.3834(12) 0.5286(13) 0.7430(10) 0.086(6) Uani 0.6 1 d . U . . .
C6 C 0.3391(4) 0.5961(4) 0.7439(4) 0.0673(18) Uani 1 1 d . . . . .
N7 N 0.5110(4) 0.1215(4) 0.7757(6) 0.136(4) Uani 1 1 d . . . . .
N2 N 0.1934(4) 0.1551(4) 0.7704(4) 0.0784(18) Uani 1 1 d . . . . .
N9 N 0.2042(11) 0.1861(11) 1.0223(9) 0.084(4) Uiso 0.5 1 d . . . . .
N10 N 0.0000 0.0000 1.0000 0.053(3) Uani 1 4 d S T P . .
C9 C 0.0044(12) 0.2005(12) 0.8779(10) 0.084(5) Uiso 0.5 1 d . . . A 2
C7 C 0.0292(10) 0.0738(9) 0.9535(8) 0.076(3) Uiso 0.6 1 d . . . B 1
C8 C -0.0298(15) 0.0955(14) 0.8957(13) 0.144(7) Uiso 0.65 1 d . . . B 1
N11 N 0.5000 0.5000 1.0000 0.064(3) Uani 1 4 d S T P . .
C10 C 0.4282(6) 0.4764(6) 1.0521(5) 0.089(2) Uani 1 1 d . . . . .
H10A H 0.4468 0.4338 1.0866 0.134 Uiso 1 1 calc R . . . .
H10B H 0.4140 0.5238 1.0827 0.134 Uiso 1 1 calc R . . . .
C11 C 0.3535(6) 0.4472(9) 1.0140(6) 0.123(4) Uani 1 1 d . . . . .
H11A H 0.3646 0.3976 0.9853 0.185 Uiso 1 1 calc R . . . .
H11B H 0.3324 0.4886 0.9797 0.185 Uiso 1 1 calc R . . . .
C12 C 0.2921(7) 0.4301(8) 1.0778(8) 0.161(5) Uani 1 1 d . . . . .
H12A H 0.2415 0.4107 1.0564 0.241 Uiso 1 1 calc R . . . .
H12B H 0.3141 0.3892 1.1114 0.241 Uiso 1 1 calc R . . . .
H12C H 0.2821 0.4797 1.1057 0.241 Uiso 1 1 calc R . . . .
N12 N 0.0000 0.5000 0.9930(4) 0.063(2) Uani 1 2 d S T P . .
C15 C -0.017(2) 0.292(2) 1.105(2) 0.083(9) Uiso 0.333 1 d . . . . .
C13 C 0.0299(9) 0.4177(9) 1.0234(9) 0.070(4) Uiso 0.5 1 d . . . C 4
C20 C -0.0332(12) 0.3806(13) 1.0798(12) 0.100(5) Uiso 0.5 1 d . . . C 4
N9A N 0.2521(19) 0.1756(16) 1.0250(16) 0.079(7) Uiso 0.25 1 d . . . . .
N9B N 0.1710(14) 0.2268(16) 1.0226(13) 0.066(6) Uiso 0.25 1 d . . . . .
C17A C 0.1526(17) 0.5429(16) 0.9529(15) 0.125(8) Uiso 0.45 1 d . . . C 6
C16A C 0.0619(12) 0.5275(12) 0.9265(12) 0.091(5) Uiso 0.5 1 d . . . C 6
Cd1 Cd 0.26693(2) 0.27680(2) 0.78551(2) 0.05117(17) Uani 1 1 d . . . . .
N1 N 0.2140(5) 0.2245(5) 1.1549(3) 0.089(2) Uani 1 1 d . . . . .
N3 N 0.3878(4) 0.2014(4) 0.7882(5) 0.0853(17) Uani 1 1 d . . . . .
N4 N 0.3381(4) 0.3988(3) 0.7945(4) 0.0783(16) Uani 1 1 d . . . . .
N5 N 0.2558(5) 0.2625(5) 0.9141(4) 0.101(3) Uani 1 1 d . . . . .
C2 C 0.3551(4) 0.4630(4) 0.7774(4) 0.0637(16) Uani 1 1 d . . . . .
C1 C 0.4461(4) 0.1682(4) 0.7801(5) 0.0748(18) Uani 1 1 d . . . . .
C3 C 0.0806(5) 0.3576(4) 0.7543(5) 0.0713(19) Uani 1 1 d . . . . .
N6 N 0.1419(4) 0.3462(4) 0.7796(5) 0.0880(18) Uani 1 1 d . . . . .
C21 C 0.0066(14) 0.3494(14) 1.0388(14) 0.113(6) Uiso 0.5 1 d . . . C 3
C19 C -0.0101(11) 0.4377(11) 1.0599(10) 0.081(4) Uiso 0.5 1 d . . . C 3
C22 C 0.000(2) 0.3080(17) 1.1251(16) 0.073(7) Uiso 0.3333 1 d . . . C 4
C7A C -0.0266(15) 0.0727(13) 0.9542(12) 0.078(5) Uiso 0.4 1 d . . . A 2
C9A C -0.0057(10) 0.1769(11) 0.8517(10) 0.074(4) Uiso 0.5 1 d . . . B 1
C8B C 0.041(3) 0.109(2) 0.907(2) 0.131(11) Uiso 0.35 1 d . . . A 2
C16 C 0.0830(10) 0.4988(11) 0.9580(10) 0.075(4) Uiso 0.5 1 d . . . C 5
C17 C 0.0986(15) 0.5638(14) 0.8968(12) 0.127(7) Uiso 0.55 1 d . . . C 5
N8A N 0.3816(17) 0.5404(17) 0.7801(15) 0.071(7) Uani 0.4 1 d . U . . .
C18A C 0.1823(13) 0.5519(12) 0.8609(11) 0.094(5) Uiso 0.5 1 d . . . C 5
C18 C 0.2070(12) 0.5657(12) 0.8912(11) 0.090(5) Uiso 0.5 1 d . . . C 6
C15A C 0.0151(19) 0.2883(18) 1.0991(19) 0.076(8) Uiso 0.3333 1 d . . . C 3


_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
C5 N9 1.358(18) . ?
C5 N9A 1.44(3) . ?
C5 N9B 1.43(2) . ?
C5 N5 1.088(10) . ?
C4 N9 1.360(18) . ?
C4 N9A 1.51(3) . ?
C4 N9B 1.45(2) . ?
C4 N1 1.085(10) . ?
N8 C6 1.32(2) . ?
N8 C2 1.31(2) . ?
N8 N8A 0.68(3) . ?
C6 N2 1.127(9) 5_556 ?
C6 N8A 1.31(3) . ?
N7 C1 1.305(9) . ?
N7 C3 1.297(10) 6_556 ?
N2 C6 1.127(9) 5_546 ?
N2 Cd1 2.333(6) . ?
N9 N9A 0.80(3) . ?
N9 N9B 0.86(2) . ?
N10 C7 1.532(15) . ?
N10 C7 1.532(15) 2 ?
N10 C7 1.532(15) 3_557 ?
N10 C7 1.532(15) 4_557 ?
N10 C7A 1.50(2) 3_557 ?
N10 C7A 1.50(2) 2 ?
N10 C7A 1.50(2) 4_557 ?
N10 C7A 1.50(2) . ?
C9 C8B 1.69(4) . ?
C7 C8 1.45(3) . ?
C8 C9A 1.59(3) . ?
N11 C10 1.537(8) 3_567 ?
N11 C10 1.537(8) 4_657 ?
N11 C10 1.537(8) . ?
N11 C10 1.537(8) 2_665 ?
C10 C11 1.469(13) . ?
C11 C12 1.531(14) . ?
N12 C13 1.524(15) 2_565 ?
N12 C13 1.524(15) . ?
N12 C16A 1.61(2) . ?
N12 C16A 1.61(2) 2_565 ?
N12 C19 1.564(18) . ?
N12 C19 1.564(18) 2_565 ?
N12 C16 1.488(16) 2_565 ?
N12 C16 1.488(17) . ?
C15 C20 1.53(4) . ?
C15 C21 1.54(4) . ?
C15 C22 0.53(4) . ?
C15 C15A 0.54(4) . ?
C13 C20 1.55(2) . ?
C20 C22 1.53(3) . ?
N9A N9B 1.56(4) . ?
C17A C16A 1.57(3) . ?
C17A C18 1.45(3) . ?
Cd1 N1 2.309(6) 7_554 ?
Cd1 N3 2.323(6) . ?
Cd1 N4 2.308(6) . ?
Cd1 N5 2.283(6) . ?
Cd1 N6 2.334(6) . ?
N1 Cd1 2.309(6) 7 ?
N3 C1 1.104(8) . ?
N4 C2 1.124(8) . ?
C2 N8A 1.33(3) . ?
C3 N7 1.297(10) 6_456 ?
C3 N6 1.109(9) . ?
C21 C19 1.51(3) . ?
C21 C15A 1.46(3) . ?
C7A C8B 1.51(5) . ?
C16 C17 1.53(3) . ?
C17 C18A 1.52(3) . ?

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
N9 C5 N9A 33.1(10) . . ?
N9 C5 N9B 35.6(10) . . ?
N9B C5 N9A 66.0(16) . . ?
N5 C5 N9 165.3(11) . . ?
N5 C5 N9A 145.0(15) . . ?
N5 C5 N9B 148.5(14) . . ?
N9 C4 N9A 31.9(10) . . ?
N9 C4 N9B 35.3(10) . . ?
N9B C4 N9A 63.8(15) . . ?
N1 C4 N9 164.1(13) . . ?
N1 C4 N9A 149.0(15) . . ?
N1 C4 N9B 146.6(14) . . ?
C2 N8 C6 118.9(14) . . ?
N8A N8 C6 74(4) . . ?
N8A N8 C2 77(4) . . ?
N2 C6 N8 165.7(11) 5_556 . ?
N2 C6 N8A 162.0(12) 5_556 . ?
N8A C6 N8 30.1(12) . . ?
C3 N7 C1 125.5(7) 6_556 . ?
C6 N2 Cd1 173.2(7) 5_546 . ?
C5 N9 C4 113.4(13) . . ?
N9A N9 C5 79(3) . . ?
N9A N9 C4 84(3) . . ?
N9A N9 N9B 141(4) . . ?
N9B N9 C5 77(2) . . ?
N9B N9 C4 78(2) . . ?
C7 N10 C7 106.6(5) . 4_557 ?
C7 N10 C7 106.6(5) 2 4_557 ?
C7 N10 C7 106.6(5) 2 3_557 ?
C7 N10 C7 115.4(10) 3_557 4_557 ?
C7 N10 C7 106.6(5) . 3_557 ?
C7 N10 C7 115.4(10) . 2 ?
C7A N10 C7A 106.9(8) 3_557 . ?
C7A N10 C7A 106.9(8) 3_557 2 ?
C7A N10 C7A 106.9(8) 4_557 . ?
C7A N10 C7A 106.9(8) 2 4_557 ?
C7A N10 C7A 114.8(17) 3_557 4_557 ?
C7A N10 C7A 114.8(17) 2 . ?
C8 C7 N10 111.2(15) . . ?
C7 C8 C9A 112.5(19) . . ?
C10 N11 C10 110.9(4) 2_665 3_567 ?
C10 N11 C10 106.7(7) 4_657 3_567 ?
C10 N11 C10 110.9(4) . 4_657 ?
C10 N11 C10 110.9(4) . 3_567 ?
C10 N11 C10 106.7(7) . 2_665 ?
C10 N11 C10 110.9(4) 2_665 4_657 ?
C11 C10 N11 116.1(7) . . ?
C10 C11 C12 105.4(9) . . ?
C13 N12 C13 138.8(13) . 2_565 ?
C16A N12 C16A 86.7(14) . 2_565 ?
C19 N12 C19 82.4(13) . 2_565 ?
C16 N12 C16 131.0(14) . 2_565 ?
C22 C15 C20 80(6) . . ?
C15A C15 C21 72(5) . . ?
N12 C13 C20 110.8(13) . . ?
C15 C20 C13 116(2) . . ?
C22 C20 C15 19.8(16) . . ?
C22 C20 C13 113.7(19) . . ?
C5 N9A C4 100.9(17) . . ?
C5 N9A N9B 56.8(13) . . ?
C4 N9A N9B 56.4(13) . . ?
N9 N9A C5 68(3) . . ?
N9 N9A C4 64(3) . . ?
N9 N9A N9B 20(2) . . ?
C5 N9B C4 103.9(16) . . ?
C5 N9B N9A 57.2(12) . . ?
C4 N9B N9A 59.8(14) . . ?
N9 N9B C5 67.4(19) . . ?
N9 N9B C4 66(2) . . ?
N9 N9B N9A 18.6(19) . . ?
C18 C17A C16A 113(2) . . ?
C17A C16A N12 114.9(17) . . ?
N2 Cd1 N6 87.6(2) . . ?
N1 Cd1 N2 88.5(3) 7_554 . ?
N1 Cd1 N3 90.2(3) 7_554 . ?
N1 Cd1 N6 88.7(3) 7_554 . ?
N3 Cd1 N2 89.3(2) . . ?
N3 Cd1 N6 176.8(2) . . ?
N4 Cd1 N2 177.3(3) . . ?
N4 Cd1 N1 89.0(3) . 7_554 ?
N4 Cd1 N3 91.6(2) . . ?
N4 Cd1 N6 91.4(2) . . ?
N5 Cd1 N2 89.1(3) . . ?
N5 Cd1 N1 177.6(3) . 7_554 ?
N5 Cd1 N3 89.6(3) . . ?
N5 Cd1 N4 93.4(3) . . ?
N5 Cd1 N6 91.4(3) . . ?
C4 N1 Cd1 174.1(8) . 7 ?
C1 N3 Cd1 171.1(8) . . ?
C2 N4 Cd1 155.3(6) . . ?
C5 N5 Cd1 157.0(8) . . ?
N8 C2 N8A 29.8(13) . . ?
N4 C2 N8 165.7(10) . . ?
N4 C2 N8A 162.0(15) . . ?
N3 C1 N7 172.8(9) . . ?
N6 C3 N7 174.4(8) . 6_456 ?
C3 N6 Cd1 152.4(7) . . ?
C19 C21 C15 110(2) . . ?
C15A C21 C15 20.6(15) . . ?
C15A C21 C19 119(2) . . ?
C21 C19 N12 114.5(15) . . ?
C15 C22 C20 81(6) . . ?
N10 C7A C8B 113(2) . . ?
C7A C8B C9 105(3) . . ?
N12 C16 C17 115.7(15) . . ?
C18A C17 C16 110.7(17) . . ?
N8 N8A C6 76(4) . . ?
N8 N8A C2 73(4) . . ?
C6 N8A C2 117.9(17) . . ?
C15 C15A C21 88(6) . . ?

_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_ja14jmp100n
_database_code_depnum_ccdc_archive 'CCDC 1562067'
_audit_update_record             
;
2017-07-13 deposited with the CCDC.
2018-08-22 downloaded from the CCDC.
;
_audit_creation_date             2017-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H28 N, 0.13(C48 Cd8 N72)'
_chemical_formula_sum            'C18 H28 Cd N10'
_chemical_formula_weight         496.90
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   16.2377(6)
_cell_length_b                   15.5366(6)
_cell_length_c                   17.4934(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.722(2)
_cell_angle_gamma                90
_cell_volume                     4412.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.51
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_process_details   'SADABS Version 2008/1(Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2026.0406
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9066
_diffrn_reflns_theta_full        26.4460
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.70
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -20
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -14
_reflns_number_gt                7250
_reflns_number_total             9062
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.7062
_refine_diff_density_min         -0.8157
_refine_diff_density_rms         0.1448
_refine_ls_d_res_high            0.7979
_refine_ls_d_res_low             11.9755
_refine_ls_goodness_of_fit_ref   1.0498
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     711
_refine_ls_number_reflns         9062
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.0498
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+13.0723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0857
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C21(0.5) H21a(0.5) H21b(0.5) H21c(0.5) C19(0.5) H19a(0.5)
 H19b(0.5) C20(0.5) H20a(0.5) H20b(0.5) C20A(0.5) H20c(0.5) H20d(0.5) C21A(0.5)
 H21d(0.5) H21e(0.5) H21f(0.5) C19A(0.5) H19c(0.5) H19d(0.5) C24G(0.5)
 H24a(0.5) H24b(0.5) H24c(0.5) C24E(0.5) H24d(0.5) H24e(0.5) H24f(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C20(H20a,H20b), C20A(H20c,H20d), C19A(H19c,H19d)
3.b Me refined with riding coordinates:
 C15(H15a,H15b,H15c), C27(H27a,H27b,H27c), C36(H36a,H36b,H36c)
3.c Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C21A(H21d,H21e,H21f), C24G(H24a,H24b,H24c), C24E(H24d,
 H24e,H24f)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_disorder_group
N18 N 0.50905(17) 0.7523(2) 0.49392(16) 0.0237(7) Uani 1.000000 . .
C14 C 0.4002(2) 0.6968(3) 0.3974(2) 0.0244(8) Uani 1.000000 . .
C13 C 0.4239(2) 0.7609(3) 0.4599(2) 0.0266(8) Uani 1.000000 . .
C15 C 0.3074(2) 0.7011(3) 0.3845(2) 0.0280(8) Uani 1.000000 . .
H15a H 0.2916(2) 0.6610(3) 0.3453(2) 0.0421(13) Uiso 1.000000 R .
H15b H 0.2800(2) 0.6868(3) 0.4311(2) 0.0421(13) Uiso 1.000000 R .
H15c H 0.2922(2) 0.7583(3) 0.3691(2) 0.0421(13) Uiso 1.000000 R .
C17 C 0.6611(2) 0.7591(3) 0.4550(2) 0.0320(9) Uani 1.000000 . .
C16 C 0.5718(2) 0.7625(3) 0.4312(2) 0.0221(8) Uani 1.000000 . .
C18 C 0.7139(3) 0.7671(3) 0.3850(3) 0.0339(10) Uani 1.000000 . .
N19 N 0.98648(16) 0.24753(18) 0.50862(15) 0.0155(6) Uani 1.000000 . .
C25 C 0.9765(2) 0.3390(2) 0.5369(2) 0.0216(8) Uani 1.000000 . .
C32 C 1.0409(2) 0.0993(2) 0.5517(2) 0.0267(8) Uani 1.000000 . .
C29 C 0.8476(2) 0.2569(3) 0.4367(2) 0.0239(8) Uani 1.000000 . .
C31 C 1.0272(2) 0.1937(2) 0.5714(2) 0.0190(7) Uani 1.000000 . .
C28 C 0.9035(2) 0.2064(2) 0.4896(2) 0.0198(7) Uani 1.000000 . .
C0AA C 1.0912(3) 0.0575(3) 0.6153(2) 0.0282(9) Uani 1.000000 . .
C27 C 0.9140(2) 0.4488(2) 0.6198(2) 0.0306(9) Uani 1.000000 . .
H27a H 0.8807(2) 0.4582(2) 0.6640(2) 0.0459(13) Uiso 1.000000 R .
H27b H 0.9672(2) 0.4745(2) 0.6279(2) 0.0459(13) Uiso 1.000000 R .
H27c H 0.8879(2) 0.4745(2) 0.5759(2) 0.0459(13) Uiso 1.000000 R .
C30 C 0.7730(2) 0.2000(3) 0.4177(2) 0.0272(8) Uani 1.000000 . .
C34 C 1.0390(2) 0.2497(3) 0.4372(2) 0.0221(8) Uani 1.000000 . .
C26 C 0.9240(2) 0.3522(3) 0.6066(2) 0.0255(8) Uani 1.000000 . .
C22 C 0.5220(2) 0.6648(3) 0.5315(3) 0.0374(11) Uani 1.000000 . .
C36 C 1.1706(3) 0.2926(3) 0.3784(2) 0.0386(10) Uani 1.000000 . .
H36a H 1.2278(3) 0.3046(3) 0.3883(2) 0.0578(16) Uiso 1.000000 R .
H36b H 1.1659(3) 0.2456(3) 0.3430(2) 0.0578(16) Uiso 1.000000 R .
H36c H 1.1446(3) 0.3427(3) 0.3570(2) 0.0578(16) Uiso 1.000000 R .
C35 C 1.1298(2) 0.2690(3) 0.4513(2) 0.0337(10) Uani 1.000000 . .
C23 C 0.4512(3) 0.6298(3) 0.5769(3) 0.0392(11) Uani 1.000000 . .
C21 C 0.5051(5) 0.9377(5) 0.6479(6) 0.0224(18) Uani 0.500000 . -1
H21a H 0.470(2) 0.902(2) 0.6779(8) 0.034(3) Uiso 0.500000 GR -1
H21b H 0.5605(8) 0.934(3) 0.6673(11) 0.034(3) Uiso 0.500000 GR -1
H21c H 0.487(3) 0.9964(11) 0.6507(6) 0.034(3) Uiso 0.500000 GR -1
C19 C 0.5140(5) 0.8045(6) 0.5626(5) 0.0189(18) Uani 0.500000 . -1
H19a H 0.4721(5) 0.7863(6) 0.5982(5) 0.023(2) Uiso 0.500000 R -1
H19b H 0.5674(5) 0.7968(6) 0.5871(5) 0.023(2) Uiso 0.500000 R -1
C20 C 0.5014(5) 0.8997(5) 0.5427(4) 0.0241(16) Uani 0.500000 . -1
H20a H 0.4488(5) 0.9109(5) 0.5178(4) 0.0289(19) Uiso 0.500000 R -1
H20b H 0.5459(5) 0.9232(5) 0.5125(4) 0.0289(19) Uiso 0.500000 R -1
N20 N 0.86914(19) 1.2554(2) -0.20920(19) 0.0288(7) Uani 1.000000 . .
Cd1 Cd 0.698784(13) 0.992041(15) 0.203115(12) 0.01389(7) Uani 1.000000 . .
Cd2 Cd 0.798282(13) 1.006744(15) -0.299299(12) 0.01297(7) Uani 1.000000 . .
C1 C 0.8032(2) 1.0207(2) -0.1021(2) 0.0183(7) Uani 1.000000 . .
C9 C 0.6876(2) 0.9941(2) 0.3998(2) 0.0200(7) Uani 1.000000 . .
N1 N 0.80060(18) 1.0169(2) -0.16677(16) 0.0224(6) Uani 1.000000 . .
C3 C 0.6806(2) 0.8213(2) -0.2890(2) 0.0228(8) Uani 1.000000 . .
N9 N 0.57790(17) 0.91174(19) 0.20006(17) 0.0218(6) Uani 1.000000 . .
N2 N 0.32785(18) 0.91858(19) 0.29763(17) 0.0228(7) Uani 1.000000 . .
C6 C 1.0166(2) 1.0989(2) 0.28014(19) 0.0186(7) Uani 1.000000 . .
N6 N 0.91977(17) 0.93015(19) -0.29437(17) 0.0224(6) Uani 1.000000 . .
N4 N 0.86760(18) 1.13828(18) -0.30321(17) 0.0210(6) Uani 1.000000 . .
N11 N 0.78041(18) 0.87031(19) 0.21507(17) 0.0232(7) Uani 1.000000 . .
N12 N 0.7198(2) 0.9930(2) 0.07275(17) 0.0278(7) Uani 1.000000 . .
N14 N 0.46429(18) 0.8560(2) 0.27620(19) 0.0275(7) Uani 1.000000 . .
C12 C 0.6256(2) 1.1889(2) 0.2227(2) 0.0226(8) Uani 1.000000 . .
N10 N 0.68631(19) 0.9969(2) 0.33474(17) 0.0286(7) Uani 1.000000 . .
C7 C 0.8816(2) 1.1002(2) 0.2444(2) 0.0209(7) Uani 1.000000 . .
N7 N 0.94769(19) 1.1397(2) 0.2683(2) 0.0342(8) Uani 1.000000 . .
C8 C 0.5223(2) 0.8890(2) 0.2353(2) 0.0191(7) Uani 1.000000 . .
N3 N 0.72120(19) 0.88202(19) -0.29391(18) 0.0257(7) Uani 1.000000 . .
N8 N 0.81958(18) 1.0720(2) 0.22227(19) 0.0273(7) Uani 1.000000 . .
N13 N 0.62790(18) 1.1226(2) 0.19330(19) 0.0258(7) Uani 1.000000 . .
C10 C 0.8270(2) 0.8179(2) 0.2314(2) 0.0236(8) Uani 1.000000 . .
N15 N 0.88683(19) 0.7632(2) 0.2453(2) 0.0369(9) Uani 1.000000 . .
C2 C 0.3927(2) 0.8931(2) 0.2845(2) 0.0198(7) Uani 1.000000 . .
N5 N 0.7890(2) 1.0008(2) -0.43123(18) 0.0316(8) Uani 1.000000 . .
C11 C 0.7620(2) 1.0085(2) 0.0224(2) 0.0222(7) Uani 1.000000 . .
C5 C 0.7400(2) 0.9965(2) 0.5214(2) 0.0255(8) Uani 1.000000 . .
C4 C 0.8645(2) 1.1944(2) -0.2608(2) 0.0200(7) Uani 1.000000 . .
N16 N 0.8167(2) 1.0286(3) -0.02842(18) 0.0439(10) Uani 1.000000 . .
N17 N 0.6776(2) 0.9918(3) 0.47276(19) 0.0513(12) Uani 1.000000 . .
C20A C 0.4778(4) 0.8527(5) 0.6104(4) 0.0247(16) Uani 0.500000 . 1
H20c H 0.4921(4) 0.8167(5) 0.6539(4) 0.0297(19) Uiso 0.500000 R 1
H20d H 0.4190(4) 0.8518(5) 0.5998(4) 0.0297(19) Uiso 0.500000 R 1
C21A C 0.5212(6) 0.9554(7) 0.6131(6) 0.030(2) Uani 0.500000 . 1
H21d H 0.559(3) 0.9595(13) 0.6558(19) 0.045(3) Uiso 0.500000 GR 1
H21e H 0.550(3) 0.9658(15) 0.5666(14) 0.045(3) Uiso 0.500000 GR 1
H21f H 0.4784(6) 0.9975(7) 0.618(3) 0.045(3) Uiso 0.500000 GR 1
C19A C 0.5293(6) 0.8393(6) 0.5433(5) 0.0205(19) Uani 0.500000 . 1
H19c H 0.5864(6) 0.8372(6) 0.5601(5) 0.025(2) Uiso 0.500000 R 1
H19d H 0.5231(6) 0.8887(6) 0.5098(5) 0.025(2) Uiso 0.500000 R 1
C24G C 0.4767(9) 0.5327(7) 0.6101(8) 0.029(3) Uani 0.500000 . -2
H24a H 0.493(3) 0.4967(13) 0.5683(9) 0.044(4) Uiso 0.500000 GR -2
H24b H 0.522(2) 0.5380(8) 0.646(2) 0.044(4) Uiso 0.500000 GR -2
H24c H 0.4302(13) 0.5075(17) 0.635(3) 0.044(4) Uiso 0.500000 GR -2
C24E C 0.4785(10) 0.5672(7) 0.6266(9) 0.033(3) Uani 0.500000 . 2
H24d H 0.507(3) 0.523(2) 0.5986(10) 0.050(4) Uiso 0.500000 GR 2
H24e H 0.516(3) 0.5923(10) 0.663(2) 0.050(4) Uiso 0.500000 GR 2
H24f H 0.4324(10) 0.543(3) 0.653(3) 0.050(4) Uiso 0.500000 GR 2
H31a H 0.992(2) 0.196(2) 0.612(2) 0.010(8) Uiso 1.000000 . .
H31b H 1.079(2) 0.223(2) 0.582(2) 0.020(10) Uiso 1.000000 . .
H28a H 0.873(2) 0.196(2) 0.542(2) 0.017(9) Uiso 1.000000 . .
H28b H 0.920(2) 0.153(2) 0.465(2) 0.021(10) Uiso 1.000000 . .
H25a H 1.030(2) 0.357(2) 0.550(2) 0.016(9) Uiso 1.000000 . .
H25b H 0.953(2) 0.370(3) 0.498(2) 0.033(11) Uiso 1.000000 . .
H29a H 0.831(2) 0.305(3) 0.456(2) 0.026(11) Uiso 1.000000 . .
H29b H 0.880(3) 0.271(3) 0.387(3) 0.040(12) Uiso 1.000000 . .
H13a H 0.387(2) 0.757(2) 0.5037(19) 0.009(8) Uiso 1.000000 . .
H13b H 0.420(3) 0.818(3) 0.437(2) 0.035(12) Uiso 1.000000 . .
H14a H 0.417(2) 0.644(2) 0.408(2) 0.016(9) Uiso 1.000000 . .
H14b H 0.432(3) 0.709(3) 0.351(3) 0.038(12) Uiso 1.000000 . .
H30a H 0.731(3) 0.229(3) 0.392(3) 0.040(12) Uiso 1.000000 . .
H30b H 0.792(2) 0.154(3) 0.386(2) 0.025(10) Uiso 1.000000 . .
H30c H 0.742(3) 0.176(3) 0.463(3) 0.053(14) Uiso 1.000000 . .
H35a H 1.159(3) 0.212(3) 0.468(2) 0.036(12) Uiso 1.000000 . .
H34a H 1.011(2) 0.294(2) 0.407(2) 0.022(10) Uiso 1.000000 . .
H35b H 1.134(2) 0.316(3) 0.488(2) 0.035(12) Uiso 1.000000 . .
H34b H 1.036(2) 0.192(3) 0.418(2) 0.023(10) Uiso 1.000000 . .
H0Aa H 1.063(3) 0.064(3) 0.667(3) 0.039(12) Uiso 1.000000 . .
H0Ab H 1.096(3) 0.003(3) 0.607(2) 0.029(11) Uiso 1.000000 . .
H0Ac H 1.143(3) 0.079(3) 0.619(3) 0.052(14) Uiso 1.000000 . .
H26a H 0.950(3) 0.322(3) 0.652(3) 0.044(13) Uiso 1.000000 . .
H26b H 0.870(3) 0.328(3) 0.601(2) 0.033(11) Uiso 1.000000 . .
H32a H 0.983(2) 0.065(2) 0.548(2) 0.026(10) Uiso 1.000000 . .
H32b H 1.069(3) 0.096(3) 0.499(3) 0.043(13) Uiso 1.000000 . .
H18a H 0.703(3) 0.823(3) 0.359(2) 0.035(12) Uiso 1.000000 . .
H18b H 0.770(3) 0.769(3) 0.397(3) 0.059(15) Uiso 1.000000 . .
H18c H 0.708(3) 0.725(3) 0.356(3) 0.038(14) Uiso 1.000000 . .
H23a H 0.424(3) 0.676(3) 0.610(3) 0.042(13) Uiso 1.000000 . .
H23b H 0.406(3) 0.618(3) 0.544(2) 0.036(12) Uiso 1.000000 . .
H22a H 0.539(3) 0.626(3) 0.490(3) 0.041(13) Uiso 1.000000 . .
H22b H 0.570(3) 0.672(3) 0.563(3) 0.044(13) Uiso 1.000000 . .
H16a H 0.563(2) 0.715(2) 0.400(2) 0.020(10) Uiso 1.000000 . .
H16b H 0.563(3) 0.817(3) 0.415(2) 0.035(12) Uiso 1.000000 . .
H17a H 0.672(3) 0.805(3) 0.496(3) 0.037(12) Uiso 1.000000 . .
H17b H 0.674(3) 0.701(3) 0.482(3) 0.060(15) Uiso 1.000000 . .


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
N18 C13 1.505(4) . ?
N18 C16 1.515(4) . ?
N18 C22 1.523(5) . ?
N18 C19 1.451(9) . ?
N18 C19A 1.636(9) . ?
C14 C13 1.524(5) . ?
C14 C15 1.522(5) . ?
C17 C16 1.505(5) . ?
C17 C18 1.510(6) . ?
N19 C25 1.515(4) . ?
N19 C31 1.524(4) . ?
N19 C28 1.524(4) . ?
N19 C34 1.523(4) . ?
C25 C26 1.509(5) . ?
C32 C31 1.523(5) . ?
C32 C0AA 1.517(5) . ?
C29 C28 1.508(5) . ?
C29 C30 1.533(5) . ?
C27 C26 1.528(5) . ?
C34 C35 1.521(5) . ?
C22 C23 1.508(5) . ?
C36 C35 1.491(5) . ?
C23 C24G 1.666(12) . ?
C23 C24E 1.374(15) . ?
C21 C20 1.934(12) . ?
C19 C20 1.532(11) . ?
N20 C3 1.305(5) 2_654 ?
N20 C4 1.309(5) . ?
Cd1 N9 2.326(3) . ?
Cd1 N11 2.317(3) . ?
Cd1 N12 2.310(3) . ?
Cd1 N10 2.315(3) . ?
Cd1 N8 2.342(3) . ?
Cd1 N13 2.337(3) . ?
Cd2 N1 2.324(3) . ?
Cd2 N2 2.354(3) 3_675 ?
Cd2 N6 2.305(3) . ?
Cd2 N4 2.334(3) . ?
Cd2 N3 2.309(3) . ?
Cd2 N5 2.313(3) . ?
C1 N1 1.133(4) . ?
C1 N16 1.310(5) . ?
C9 N10 1.139(5) . ?
C9 N17 1.289(5) . ?
C3 N3 1.154(5) . ?
N9 C8 1.154(4) . ?
N2 C2 1.151(4) . ?
C6 N6 1.151(4) 3_775 ?
C6 N7 1.301(5) . ?
N4 C4 1.147(4) . ?
N11 C10 1.146(5) . ?
N12 C11 1.149(5) . ?
N14 C8 1.296(4) . ?
N14 C2 1.308(4) . ?
C12 N13 1.153(5) . ?
C12 N15 1.300(5) 2_655 ?
C7 N7 1.301(5) . ?
C7 N8 1.160(4) . ?
C10 N15 1.311(5) . ?
N5 C5 1.143(5) 1_554 ?
C11 N16 1.302(5) . ?
C5 N17 1.318(5) . ?
C20A C21A 1.745(12) . ?
C20A C19A 1.465(11) . ?

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
C16 N18 C13 109.0(3) . . ?
C22 N18 C13 111.8(3) . . ?
C22 N18 C16 108.4(3) . . ?
C19 N18 C13 108.6(4) . . ?
C19 N18 C16 120.7(5) . . ?
C19 N18 C22 97.8(5) . . ?
C15 C14 C13 108.5(3) . . ?
C14 C13 N18 116.6(3) . . ?
C18 C17 C16 109.1(3) . . ?
C17 C16 N18 116.7(3) . . ?
C31 N19 C25 109.1(3) . . ?
C28 N19 C25 111.6(3) . . ?
C28 N19 C31 107.5(2) . . ?
C34 N19 C25 108.1(3) . . ?
C34 N19 C31 111.2(3) . . ?
C34 N19 C28 109.4(3) . . ?
C26 C25 N19 117.0(3) . . ?
C0AA C32 C31 109.0(3) . . ?
C30 C29 C28 107.5(3) . . ?
C32 C31 N19 115.4(3) . . ?
C29 C28 N19 116.0(3) . . ?
C35 C34 N19 115.0(3) . . ?
C27 C26 C25 108.5(3) . . ?
C23 C22 N18 116.6(3) . . ?
C36 C35 C34 110.5(3) . . ?
C24G C23 C22 108.8(6) . . ?
C20 C19 N18 110.2(7) . . ?
C19 C20 C21 94.3(6) . . ?
C4 N20 C3 121.4(3) . 2_654 ?
N11 Cd1 N9 92.63(10) . . ?
N12 Cd1 N9 96.64(11) . . ?
N12 Cd1 N11 90.17(11) . . ?
N10 Cd1 N9 87.48(11) . . ?
N10 Cd1 N11 89.66(11) . . ?
N10 Cd1 N12 175.88(11) . . ?
N8 Cd1 N9 173.09(11) . . ?
N8 Cd1 N11 86.73(10) . . ?
N8 Cd1 N12 90.24(11) . . ?
N8 Cd1 N10 85.64(11) . . ?
N13 Cd1 N9 92.81(10) . . ?
N13 Cd1 N11 174.50(10) . . ?
N13 Cd1 N12 90.04(11) . . ?
N13 Cd1 N10 89.74(11) . . ?
N13 Cd1 N8 87.77(10) . . ?
N2 Cd2 N1 87.56(10) 3_675 . ?
N6 Cd2 N1 89.69(11) . . ?
N6 Cd2 N2 176.74(10) . 3_675 ?
N4 Cd2 N1 88.17(10) . . ?
N4 Cd2 N2 89.36(10) . 3_675 ?
N4 Cd2 N6 92.31(10) . . ?
N3 Cd2 N1 91.04(11) . . ?
N3 Cd2 N2 86.62(10) . 3_675 ?
N3 Cd2 N6 91.68(10) . . ?
N3 Cd2 N4 175.93(10) . . ?
N5 Cd2 N1 176.77(11) . . ?
N5 Cd2 N2 89.22(11) . 3_675 ?
N5 Cd2 N6 93.53(11) . . ?
N5 Cd2 N4 91.77(11) . . ?
N5 Cd2 N3 88.80(12) . . ?
N16 C1 N1 172.2(4) . . ?
N17 C9 N10 171.7(4) . . ?
C1 N1 Cd2 178.5(3) . . ?
N3 C3 N20 173.5(4) . 2_644 ?
C8 N9 Cd1 144.8(3) . . ?
C2 N2 Cd2 166.0(3) . 3_675 ?
N7 C6 N6 173.3(4) . 3_775 ?
C6 N6 Cd2 167.3(3) 3_775 . ?
C4 N4 Cd2 128.5(3) . . ?
C10 N11 Cd1 168.0(3) . . ?
C11 N12 Cd1 148.8(3) . . ?
C2 N14 C8 122.7(3) . . ?
N15 C12 N13 172.9(4) 2_655 . ?
C9 N10 Cd1 172.7(3) . . ?
N8 C7 N7 174.0(4) . . ?
C7 N7 C6 121.7(3) . . ?
N14 C8 N9 173.9(4) . . ?
C3 N3 Cd2 177.1(3) . . ?
C7 N8 Cd1 165.8(3) . . ?
C12 N13 Cd1 139.6(3) . . ?
N15 C10 N11 173.0(4) . . ?
C10 N15 C12 122.4(3) . 2_645 ?
N14 C2 N2 172.3(4) . . ?
C5 N5 Cd2 139.6(3) 1_554 . ?
N16 C11 N12 172.9(4) . . ?
N17 C5 N5 173.7(4) . 1_556 ?
N4 C4 N20 173.4(4) . . ?
C11 N16 C1 122.8(3) . . ?
C5 N17 C9 122.1(3) . . ?
C19A C20A C21A 85.2(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
