# Electronic Supplementary Material (ESI) for CrystEngComm.
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#                                CCDC 
# 
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#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_lyr5-2-20130618
_audit_creation_date             2014-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.12 svn.r2899 for OlexSys, GUI svn.r4796)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H30 Cd Cl2 N10'
_chemical_formula_sum            'C26 H30 Cd Cl2 N10'
_chemical_formula_weight         665.90
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   9.5360(3)
_cell_length_b                   12.7918(5)
_cell_length_c                   13.7773(5)
_cell_angle_alpha                73.402(3)
_cell_angle_beta                 80.926(3)
_cell_angle_gamma                68.325(3)
_cell_volume                     1494.12(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.773
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             676
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14574
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.633
_diffrn_reflns_theta_min         3.353
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5063
_reflns_number_total             5608
_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, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5608
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.024
_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)+(0.0404P)²+0.2053P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.093) H3(0.109) H4(0.12) H5(0.101) H7A(0.08) H7B(0.08)
 H8(0.081) H9(0.08) H11A(0.077) H11B(0.077) H12A(0.096) H12B(0.096) H13A(0.193)
 H13B(0.193) H13C(0.193) H15(0.146) H16(0.154) H17(0.135) H18(0.106)
 H20A(0.096) H20B(0.096) H21(0.081) H22(0.076) H24A(0.114) H24B(0.114)
 H24C(0.114) H24D(0.114) H25A(0.214) H25B(0.214) H25C(0.186) H25D(0.186)
 H26A(0.256) H26B(0.256) H26C(0.256) H26D(0.211) H26E(0.211) H26F(0.211)
 Fixed X: H2(0.1315) H3(-0.0254) H4(0.0193) H5(0.2268) H7A(0.4969) H7B(0.6267)
 H8(0.2869) H9(0.2921) H11A(0.7076) H11B(0.7198) H12A(0.832) H12B(0.8364)
 H13A(0.9944) H13B(1.0703) H13C(0.9999) H15(-0.1248) H16(-0.2823) H17(-0.1956)
 H18(0.0581) H20A(0.4797) H20B(0.3603) H21(0.2299) H22(0.2977) H24A(0.6173)
 H24B(0.5646) H24C(0.5775) H24D(0.5848) H25A(0.7496) H25B(0.7283) H25C(0.8311)
 H25D(0.7832) H26A(0.9605) H26B(0.9071) H26C(0.886) H26D(0.8035) H26E(0.7208)
 H26F(0.8944)
 Fixed Y: H2(0.7715) H3(0.765) H4(0.6008) H5(0.4348) H7A(0.299) H7B(0.3002)
 H8(0.218) H9(0.0929) H11A(0.265) H11B(0.1713) H12A(0.1189) H12B(0.0225)
 H13A(0.0906) H13B(0.0404) H13C(0.1751) H15(0.7144) H16(0.6436) H17(0.4629)
 H18(0.3477) H20A(0.3253) H20B(0.2898) H21(0.1585) H22(0.0331) H24A(0.2383)
 H24B(0.3278) H24C(0.2745) H24D(0.3129) H25A(0.0983) H25B(0.2072) H25C(0.2004)
 H25D(0.0898) H26A(0.1322) H26B(0.1476) H26C(0.257) H26D(0.2419) H26E(0.1525)
 H26F(0.1084)
 Fixed Z: H2(0.3372) H3(0.4815) H4(0.6124) H5(0.6063) H7A(0.5561) H7B(0.4707)
 H8(0.5285) H9(0.4229) H11A(0.3113) H11B(0.2546) H12A(0.4485) H12B(0.3977)
 H13A(0.2635) H13B(0.3678) H13C(0.3247) H15(-0.1276) H16(-0.1749) H17(-0.207)
 H18(-0.1964) H20A(-0.1639) H20B(-0.2009) H21(-0.0651) H22(0.1032) H24A(0.0954)
 H24B(-0.0086) H24C(0.0868) H24D(-0.0315) H25A(-0.0102) H25B(-0.1009)
 H25C(0.0451) H25D(0.0654) H26A(-0.0558) H26B(0.0544) H26C(-0.0374) H26D(-
 0.1161) H26E(-0.1014) H26F(-0.086)
;
_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
Cd1 Cd 0.55024(2) 0.00318(2) 0.24561(2) 0.05512(8) Uani 1 1 d . . . . .
Cl1 Cl 0.38669(10) -0.11311(7) 0.29950(7) 0.0796(2) Uani 1 1 d . . . . .
Cl2 Cl 0.81204(9) -0.11747(8) 0.24946(7) 0.0854(3) Uani 1 1 d . . . . .
N1 N 0.3891(4) 0.5852(2) 0.3118(2) 0.0798(8) Uani 1 1 d . . . . .
N2 N 0.4835(3) 0.4806(2) 0.3417(2) 0.0748(7) Uani 1 1 d . . . . .
N3 N 0.4345(3) 0.4308(2) 0.43495(18) 0.0601(5) Uani 1 1 d . . . . .
N4 N 0.4837(3) 0.2303(2) 0.44595(17) 0.0563(5) Uani 1 1 d . . . . .
N5 N 0.4892(2) 0.11723(19) 0.35205(17) 0.0545(5) Uani 1 1 d . . . . .
N6 N 0.1844(6) 0.5911(3) -0.1059(3) 0.1151(14) Uani 1 1 d . . . . .
N7 N 0.3060(5) 0.5023(3) -0.1093(3) 0.1018(11) Uani 1 1 d . . . . .
N8 N 0.2672(4) 0.4239(2) -0.13792(19) 0.0756(7) Uani 1 1 d . . . . .
N9 N 0.3912(3) 0.2242(2) -0.05236(17) 0.0635(6) Uani 1 1 d . . . . .
N10 N 0.4529(3) 0.11230(18) 0.09760(16) 0.0563(5) Uani 1 1 d . . . . .
C1 C 0.2748(3) 0.6052(3) 0.3865(2) 0.0615(6) Uani 1 1 d . . . . .
C2 C 0.1503(4) 0.7050(3) 0.3904(3) 0.0773(9) Uani 1 1 d . . . . .
H2 H 0.1315 0.7715 0.3372 0.093 Uiso 1 1 calc R . . . .
C3 C 0.0586(4) 0.7000(4) 0.4757(3) 0.0905(11) Uani 1 1 d . . . . .
H3 H -0.0254 0.7650 0.4815 0.109 Uiso 1 1 calc R . . . .
C4 C 0.0862(5) 0.6002(4) 0.5554(3) 0.1001(13) Uani 1 1 d . . . . .
H4 H 0.0193 0.6008 0.6124 0.120 Uiso 1 1 calc R . . . .
C5 C 0.2086(4) 0.5010(3) 0.5529(3) 0.0845(10) Uani 1 1 d . . . . .
H5 H 0.2268 0.4348 0.6063 0.101 Uiso 1 1 calc R . . . .
C6 C 0.3030(3) 0.5064(2) 0.4654(2) 0.0574(6) Uani 1 1 d . . . . .
C7 C 0.5195(4) 0.3125(3) 0.4834(2) 0.0663(7) Uani 1 1 d . . . . .
H7A H 0.4969 0.2990 0.5561 0.080 Uiso 1 1 calc R . . . .
H7B H 0.6267 0.3002 0.4707 0.080 Uiso 1 1 calc R . . . .
C8 C 0.3593(3) 0.1970(3) 0.4772(2) 0.0678(7) Uani 1 1 d . . . . .
H8 H 0.2869 0.2180 0.5285 0.081 Uiso 1 1 calc R . . . .
C9 C 0.3632(3) 0.1281(3) 0.4190(2) 0.0669(7) Uani 1 1 d . . . . .
H9 H 0.2921 0.0929 0.4229 0.080 Uiso 1 1 calc R . . . .
C10 C 0.5602(3) 0.1799(2) 0.37036(19) 0.0519(5) Uani 1 1 d . . . . .
C11 C 0.7073(3) 0.1869(3) 0.3209(2) 0.0642(7) Uani 1 1 d . . . . .
H11A H 0.7076 0.2650 0.3113 0.077 Uiso 1 1 calc R . . . .
H11B H 0.7198 0.1713 0.2546 0.077 Uiso 1 1 calc R . . . .
C12 C 0.8406(4) 0.1000(3) 0.3840(3) 0.0804(9) Uani 1 1 d . . . . .
H12A H 0.8320 0.1189 0.4485 0.096 Uiso 1 1 calc R . . . .
H12B H 0.8364 0.0225 0.3977 0.096 Uiso 1 1 calc R . . . .
C13 C 0.9898(4) 0.1017(5) 0.3301(4) 0.1288(19) Uani 1 1 d . . . . .
H13A H 0.9944 0.0906 0.2635 0.193 Uiso 1 1 calc GR . . . .
H13B H 1.0703 0.0404 0.3678 0.193 Uiso 1 1 calc GR . . . .
H13C H 0.9999 0.1751 0.3247 0.193 Uiso 1 1 calc GR . . . .
C14 C 0.0638(6) 0.5717(3) -0.1321(3) 0.0910(12) Uani 1 1 d . . . . .
C15 C -0.0887(7) 0.6414(4) -0.1408(4) 0.121(2) Uani 1 1 d . . . . .
H15 H -0.1248 0.7144 -0.1276 0.146 Uiso 1 1 calc R . . . .
C16 C -0.1805(7) 0.5989(5) -0.1687(4) 0.129(2) Uani 1 1 d . . . . .
H16 H -0.2823 0.6436 -0.1749 0.154 Uiso 1 1 calc R . . . .
C17 C -0.1278(6) 0.4897(4) -0.1887(4) 0.1123(15) Uani 1 1 d . . . . .
H17 H -0.1956 0.4629 -0.2070 0.135 Uiso 1 1 calc R . . . .
C18 C 0.0224(5) 0.4201(3) -0.1819(3) 0.0883(10) Uani 1 1 d . . . . .
H18 H 0.0581 0.3477 -0.1964 0.106 Uiso 1 1 calc R . . . .
C19 C 0.1159(4) 0.4637(3) -0.1528(2) 0.0715(8) Uani 1 1 d . . . . .
C20 C 0.3825(4) 0.3145(3) -0.1465(2) 0.0796(9) Uani 1 1 d . . . . .
H20A H 0.4797 0.3253 -0.1639 0.096 Uiso 1 1 calc R . . . .
H20B H 0.3603 0.2898 -0.2009 0.096 Uiso 1 1 calc R . . . .
C21 C 0.3025(4) 0.1570(3) -0.0264(2) 0.0676(7) Uani 1 1 d . . . . .
H21 H 0.2299 0.1585 -0.0651 0.081 Uiso 1 1 calc R . . . .
C22 C 0.3404(4) 0.0882(2) 0.0662(2) 0.0633(7) Uani 1 1 d . . . . .
H22 H 0.2977 0.0331 0.1032 0.076 Uiso 1 1 calc R . . . .
C23 C 0.4820(3) 0.1949(3) 0.0248(2) 0.0612(6) Uani 1 1 d . . . . .
C24 C 0.5984(4) 0.2460(4) 0.0261(3) 0.0947(12) Uani 1 1 d D . . . .
H24A H 0.6173 0.2383 0.0954 0.114 Uiso 0.539(13) 1 calc R . P A 1
H24B H 0.5646 0.3278 -0.0086 0.114 Uiso 0.539(13) 1 calc R . P A 1
H24C H 0.5775 0.2745 0.0868 0.114 Uiso 0.461(13) 1 calc R . P A 2
H24D H 0.5848 0.3129 -0.0315 0.114 Uiso 0.461(13) 1 calc R . P A 2
C25 C 0.7437(10) 0.1788(16) -0.0288(10) 0.178(8) Uani 0.539(13) 1 d D . P A 1
H25A H 0.7496 0.0983 -0.0102 0.214 Uiso 0.539(13) 1 calc R . P A 1
H25B H 0.7283 0.2072 -0.1009 0.214 Uiso 0.539(13) 1 calc R . P A 1
C25A C 0.7683(14) 0.1676(14) 0.0231(9) 0.155(8) Uani 0.461(13) 1 d D . P A 2
H25C H 0.8311 0.2004 0.0451 0.186 Uiso 0.461(13) 1 calc R . P A 2
H25D H 0.7832 0.0898 0.0654 0.186 Uiso 0.461(13) 1 calc R . P A 2
C26 C 0.8852(12) 0.1789(14) -0.0159(12) 0.171(7) Uani 0.539(13) 1 d D . P A 1
H26A H 0.9605 0.1322 -0.0558 0.256 Uiso 0.539(13) 1 calc GR . P A 1
H26B H 0.9071 0.1476 0.0544 0.256 Uiso 0.539(13) 1 calc GR . P A 1
H26C H 0.8860 0.2570 -0.0374 0.256 Uiso 0.539(13) 1 calc GR . P A 1
C26A C 0.7991(17) 0.1676(13) -0.0777(12) 0.141(6) Uani 0.461(13) 1 d D . P A 2
H26D H 0.8035 0.2419 -0.1161 0.211 Uiso 0.461(13) 1 calc GR . P A 2
H26E H 0.7208 0.1525 -0.1014 0.211 Uiso 0.461(13) 1 calc GR . P A 2
H26F H 0.8944 0.1084 -0.0860 0.211 Uiso 0.461(13) 1 calc GR . P A 2


_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 Cl1 2.4319(8) . ?
Cd1 Cl2 2.4013(8) . ?
Cd1 N5 2.223(2) . ?
Cd1 N10 2.232(2) . ?
N1 N2 1.297(4) . ?
N1 C1 1.380(4) . ?
N2 N3 1.356(3) . ?
N3 C6 1.361(4) . ?
N3 C7 1.442(4) . ?
N4 C7 1.456(4) . ?
N4 C8 1.372(4) . ?
N4 C10 1.352(3) . ?
N5 C9 1.383(4) . ?
N5 C10 1.317(3) . ?
N6 N7 1.295(6) . ?
N6 C14 1.381(6) . ?
N7 N8 1.359(4) . ?
N8 C19 1.369(5) . ?
N8 C20 1.448(4) . ?
N9 C20 1.460(4) . ?
N9 C21 1.360(4) . ?
N9 C23 1.358(4) . ?
N10 C22 1.378(4) . ?
N10 C23 1.312(4) . ?
C1 C2 1.394(4) . ?
C1 C6 1.381(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.351(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.339(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.482(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.536(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.502(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.400(7) . ?
C14 C19 1.381(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.335(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21 0.9300 . ?
C21 C22 1.342(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.486(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C24 H24D 0.9700 . ?
C24 C25 1.546(10) . ?
C24 C25A 1.560(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.389(13) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A C26A 1.373(15) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?

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
Cl2 Cd1 Cl1 111.20(4) . . ?
N5 Cd1 Cl1 105.41(6) . . ?
N5 Cd1 Cl2 112.03(6) . . ?
N5 Cd1 N10 107.67(8) . . ?
N10 Cd1 Cl1 99.33(6) . . ?
N10 Cd1 Cl2 119.69(6) . . ?
N2 N1 C1 108.4(3) . . ?
N1 N2 N3 108.7(3) . . ?
N2 N3 C6 110.0(2) . . ?
N2 N3 C7 119.1(3) . . ?
C6 N3 C7 130.9(3) . . ?
C8 N4 C7 125.2(2) . . ?
C10 N4 C7 126.4(2) . . ?
C10 N4 C8 108.2(2) . . ?
C9 N5 Cd1 122.59(18) . . ?
C10 N5 Cd1 130.77(18) . . ?
C10 N5 C9 106.5(2) . . ?
N7 N6 C14 109.4(3) . . ?
N6 N7 N8 107.4(4) . . ?
N7 N8 C19 111.1(3) . . ?
N7 N8 C20 119.1(4) . . ?
C19 N8 C20 129.7(3) . . ?
C21 N9 C20 124.2(3) . . ?
C23 N9 C20 127.5(3) . . ?
C23 N9 C21 108.3(2) . . ?
C22 N10 Cd1 117.42(18) . . ?
C23 N10 Cd1 135.4(2) . . ?
C23 N10 C22 107.1(2) . . ?
N1 C1 C2 129.6(3) . . ?
N1 C1 C6 108.4(3) . . ?
C6 C1 C2 122.0(3) . . ?
C1 C2 H2 121.9 . . ?
C3 C2 C1 116.3(3) . . ?
C3 C2 H2 121.9 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(4) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 122.2 . . ?
C4 C5 C6 115.6(4) . . ?
C6 C5 H5 122.2 . . ?
N3 C6 C1 104.5(3) . . ?
N3 C6 C5 133.7(3) . . ?
C1 C6 C5 121.8(3) . . ?
N3 C7 N4 111.4(2) . . ?
N3 C7 H7A 109.3 . . ?
N3 C7 H7B 109.3 . . ?
N4 C7 H7A 109.3 . . ?
N4 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N4 C8 H8 127.0 . . ?
C9 C8 N4 106.1(3) . . ?
C9 C8 H8 127.0 . . ?
N5 C9 H9 125.2 . . ?
C8 C9 N5 109.6(3) . . ?
C8 C9 H9 125.2 . . ?
N4 C10 C11 125.2(2) . . ?
N5 C10 N4 109.6(2) . . ?
N5 C10 C11 125.0(2) . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C10 C11 C12 112.0(3) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 111.7(4) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 C15 131.0(4) . . ?
C19 C14 N6 108.4(4) . . ?
C19 C14 C15 120.6(5) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 C14 117.5(4) . . ?
C16 C15 H15 121.3 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.8(5) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(5) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 121.9 . . ?
C19 C18 C17 116.2(4) . . ?
C19 C18 H18 121.9 . . ?
N8 C19 C14 103.6(4) . . ?
N8 C19 C18 134.2(3) . . ?
C18 C19 C14 122.2(4) . . ?
N8 C20 N9 111.8(2) . . ?
N8 C20 H20A 109.3 . . ?
N8 C20 H20B 109.3 . . ?
N9 C20 H20A 109.3 . . ?
N9 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
N9 C21 H21 126.8 . . ?
C22 C21 N9 106.4(3) . . ?
C22 C21 H21 126.8 . . ?
N10 C22 H22 125.5 . . ?
C21 C22 N10 109.1(3) . . ?
C21 C22 H22 125.5 . . ?
N9 C23 C24 125.6(3) . . ?
N10 C23 N9 109.2(3) . . ?
N10 C23 C24 125.2(3) . . ?
C23 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
C23 C24 H24C 107.7 . . ?
C23 C24 H24D 107.7 . . ?
C23 C24 C25 107.0(6) . . ?
C23 C24 C25A 118.5(6) . . ?
H24A C24 H24B 108.6 . . ?
H24C C24 H24D 107.1 . . ?
C25 C24 H24A 110.3 . . ?
C25 C24 H24B 110.3 . . ?
C25A C24 H24C 107.7 . . ?
C25A C24 H24D 107.7 . . ?
C24 C25 H25A 106.8 . . ?
C24 C25 H25B 106.8 . . ?
H25A C25 H25B 106.7 . . ?
C26 C25 C24 122.1(12) . . ?
C26 C25 H25A 106.8 . . ?
C26 C25 H25B 106.8 . . ?
C24 C25A H25C 111.3 . . ?
C24 C25A H25D 111.3 . . ?
H25C C25A H25D 109.2 . . ?
C26A C25A C24 102.5(10) . . ?
C26A C25A H25C 111.3 . . ?
C26A C25A H25D 111.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N5 C9 C8 176.6(2) . . . . ?
Cd1 N5 C10 N4 -176.54(17) . . . . ?
Cd1 N5 C10 C11 -0.8(4) . . . . ?
Cd1 N10 C22 C21 -176.22(19) . . . . ?
Cd1 N10 C23 N9 175.36(18) . . . . ?
Cd1 N10 C23 C24 -3.4(5) . . . . ?
N1 N2 N3 C6 0.4(4) . . . . ?
N1 N2 N3 C7 178.5(3) . . . . ?
N1 C1 C2 C3 -178.1(3) . . . . ?
N1 C1 C6 N3 0.3(3) . . . . ?
N1 C1 C6 C5 178.7(3) . . . . ?
N2 N1 C1 C2 178.2(3) . . . . ?
N2 N1 C1 C6 -0.1(4) . . . . ?
N2 N3 C6 C1 -0.4(3) . . . . ?
N2 N3 C6 C5 -178.5(4) . . . . ?
N2 N3 C7 N4 -81.2(3) . . . . ?
N4 C8 C9 N5 0.4(4) . . . . ?
N4 C10 C11 C12 80.8(4) . . . . ?
N5 C10 C11 C12 -94.3(3) . . . . ?
N6 N7 N8 C19 -0.3(4) . . . . ?
N6 N7 N8 C20 -179.2(3) . . . . ?
N6 C14 C15 C16 179.6(5) . . . . ?
N6 C14 C19 N8 -0.2(4) . . . . ?
N6 C14 C19 C18 -179.4(3) . . . . ?
N7 N6 C14 C15 -179.1(4) . . . . ?
N7 N6 C14 C19 0.0(5) . . . . ?
N7 N8 C19 C14 0.3(4) . . . . ?
N7 N8 C19 C18 179.4(4) . . . . ?
N7 N8 C20 N9 92.2(4) . . . . ?
N9 C21 C22 N10 -0.2(3) . . . . ?
N9 C23 C24 C25 -84.5(7) . . . . ?
N9 C23 C24 C25A -112.0(6) . . . . ?
N10 C23 C24 C25 94.1(7) . . . . ?
N10 C23 C24 C25A 66.6(7) . . . . ?
C1 N1 N2 N3 -0.2(4) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C1 C6 N3 -178.2(3) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C4 C5 C6 N3 177.7(3) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C6 N3 C7 N4 96.4(3) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
C7 N3 C6 C1 -178.3(3) . . . . ?
C7 N3 C6 C5 3.6(6) . . . . ?
C7 N4 C8 C9 175.4(3) . . . . ?
C7 N4 C10 N5 -175.4(2) . . . . ?
C7 N4 C10 C11 8.9(4) . . . . ?
C8 N4 C7 N3 -80.5(4) . . . . ?
C8 N4 C10 N5 0.5(3) . . . . ?
C8 N4 C10 C11 -175.3(3) . . . . ?
C9 N5 C10 N4 -0.2(3) . . . . ?
C9 N5 C10 C11 175.5(3) . . . . ?
C10 N4 C7 N3 94.7(3) . . . . ?
C10 N4 C8 C9 -0.5(3) . . . . ?
C10 N5 C9 C8 -0.1(4) . . . . ?
C10 C11 C12 C13 176.0(3) . . . . ?
C14 N6 N7 N8 0.2(5) . . . . ?
C14 C15 C16 C17 0.0(8) . . . . ?
C15 C14 C19 N8 179.0(3) . . . . ?
C15 C14 C19 C18 -0.2(6) . . . . ?
C15 C16 C17 C18 -0.9(9) . . . . ?
C16 C17 C18 C19 1.2(7) . . . . ?
C17 C18 C19 N8 -179.6(4) . . . . ?
C17 C18 C19 C14 -0.7(5) . . . . ?
C19 N8 C20 N9 -86.4(4) . . . . ?
C19 C14 C15 C16 0.5(7) . . . . ?
C20 N8 C19 C14 179.0(3) . . . . ?
C20 N8 C19 C18 -1.9(6) . . . . ?
C20 N9 C21 C22 -177.8(3) . . . . ?
C20 N9 C23 N10 177.8(3) . . . . ?
C20 N9 C23 C24 -3.4(5) . . . . ?
C21 N9 C20 N8 85.1(4) . . . . ?
C21 N9 C23 N10 -0.1(3) . . . . ?
C21 N9 C23 C24 178.7(3) . . . . ?
C22 N10 C23 N9 0.0(3) . . . . ?
C22 N10 C23 C24 -178.8(3) . . . . ?
C23 N9 C20 N8 -92.5(4) . . . . ?
C23 N9 C21 C22 0.2(3) . . . . ?
C23 N10 C22 C21 0.1(3) . . . . ?
C23 C24 C25 C26 -160.4(15) . . . . ?
C23 C24 C25A C26A 78.8(11) . . . . ?
C25 C24 C25A C26A 7.4(17) . . . . ?
C25A C24 C25 C26 -41.0(15) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_database_code_depnum_ccdc_archive 'CCDC 992031'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_22
_audit_creation_date             2014-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.12 svn.r2899 for OlexSys, GUI svn.r4796)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15 H15 Cd N7 S2'
_chemical_formula_sum            'C15 H15 Cd N7 S2'
_chemical_formula_weight         469.86
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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                   9.4788(4)
_cell_length_b                   10.2419(5)
_cell_length_c                   10.5173(2)
_cell_angle_alpha                95.716(3)
_cell_angle_beta                 99.798(3)
_cell_angle_gamma                109.484(4)
_cell_volume                     935.00(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8170
_cell_measurement_theta_min      4.6460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             468
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6942
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.710
_diffrn_reflns_theta_min         4.646
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9737
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1679714000
_diffrn_orient_matrix_UB_12      -0.0519684000
_diffrn_orient_matrix_UB_13      0.0143270000
_diffrn_orient_matrix_UB_21      -0.0190611000
_diffrn_orient_matrix_UB_22      0.1317832000
_diffrn_orient_matrix_UB_23      -0.0477441000
_diffrn_orient_matrix_UB_31      -0.0510860000
_diffrn_orient_matrix_UB_32      -0.0783069000
_diffrn_orient_matrix_UB_33      -0.1423212000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3364
_reflns_number_total             3505
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3505
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.039
_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)+(0.0597P)²+0.9257P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0977
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.055) H2(0.059) H3A(0.05) H3B(0.05) H5(0.052) H6(0.064)
 H7(0.067) H8(0.056) H11A(0.087) H11B(0.087) H12A(0.144) H12B(0.144)
 H13A(0.281) H13B(0.281) H13C(0.281)
 Fixed X: H1(0.651) H2(0.6904) H3A(0.652) H3B(0.7307) H5(0.7219) H6(0.8548)
 H7(1.116) H8(1.2583) H11A(0.6547) H11B(0.6462) H12A(0.9021) H12B(0.9288)
 H13A(0.8805) H13B(0.7623) H13C(0.9387)
 Fixed Y: H1(0.6175) H2(0.7094) H3A(0.553) H3B(0.4406) H5(0.8292) H6(1.0659)
 H7(1.1529) H8(1.0096) H11A(0.2011) H11B(0.2451) H12A(0.3225) H12B(0.3234)
 H13A(0.0942) H13B(0.0621) H13C(0.1201)
 Fixed Z: H1(0.2707) H2(0.4998) H3A(0.7068) H3B(0.7005) H5(0.7423) H6(0.8166)
 H7(0.8915) H8(0.9011) H11A(0.4) H11B(0.5445) H12A(0.6139) H12B(0.4706)
 H13A(0.4341) H13B(0.5249) H13C(0.5864)
;
_atom_sites_solution_hydrogens   geom
_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 0.63849(3) 0.31031(2) 0.11749(2) 0.03345(11) Uani 1 1 d . . . . .
S1 S 0.81277(11) 0.54591(10) 0.04080(11) 0.0425(2) Uani 1 1 d . . . . .
S2 S 0.61690(16) 0.20071(11) -0.14140(11) 0.0536(3) Uani 1 1 d . . . . .
N1 N 0.6691(4) 0.4356(4) 0.3261(3) 0.0420(8) Uani 1 1 d . . . . .
N2 N 0.7063(4) 0.5180(3) 0.5343(3) 0.0395(7) Uani 1 1 d . . . . .
N3 N 0.8787(4) 0.6367(3) 0.7397(3) 0.0357(7) Uani 1 1 d . . . . .
N4 N 1.0051(4) 0.6028(3) 0.7640(3) 0.0371(7) Uani 1 1 d . . . . .
N5 N 1.1223(4) 0.7175(3) 0.8154(3) 0.0365(7) Uani 1 1 d . . . . .
N6 N 0.5822(4) 0.6430(4) -0.0626(4) 0.0439(8) Uani 1 1 d . . . . .
N7 N 0.4884(4) -0.0914(4) -0.1568(4) 0.0460(8) Uani 1 1 d . . . . .
C1 C 0.6661(5) 0.5699(5) 0.3396(4) 0.0462(10) Uani 1 1 d . . . . .
H1 H 0.6510 0.6175 0.2707 0.055 Uiso 1 1 calc R . . . .
C2 C 0.6879(6) 0.6213(5) 0.4651(4) 0.0491(10) Uani 1 1 d . . . . .
H2 H 0.6904 0.7094 0.4998 0.059 Uiso 1 1 calc R . . . .
C3 C 0.7334(5) 0.5302(4) 0.6764(4) 0.0420(9) Uani 1 1 d . . . . .
H3A H 0.6520 0.5530 0.7068 0.050 Uiso 1 1 calc R . . . .
H3B H 0.7307 0.4406 0.7005 0.050 Uiso 1 1 calc R . . . .
C4 C 0.9149(4) 0.7771(4) 0.7761(3) 0.0345(7) Uani 1 1 d . . . . .
C5 C 0.8277(5) 0.8644(5) 0.7729(4) 0.0437(9) Uani 1 1 d . . . . .
H5 H 0.7219 0.8292 0.7423 0.052 Uiso 1 1 calc R . . . .
C6 C 0.9076(6) 1.0039(5) 0.8171(5) 0.0537(11) Uani 1 1 d . . . . .
H6 H 0.8548 1.0659 0.8166 0.064 Uiso 1 1 calc R . . . .
C7 C 1.0667(6) 1.0566(5) 0.8634(5) 0.0557(11) Uani 1 1 d . . . . .
H7 H 1.1160 1.1529 0.8915 0.067 Uiso 1 1 calc R . . . .
C8 C 1.1527(5) 0.9731(4) 0.8692(4) 0.0470(10) Uani 1 1 d . . . . .
H8 H 1.2583 1.0096 0.9011 0.056 Uiso 1 1 calc R . . . .
C9 C 1.0734(5) 0.8295(4) 0.8245(4) 0.0362(8) Uani 1 1 d . . . . .
C10 C 0.6938(5) 0.4077(4) 0.4457(4) 0.0416(9) Uani 1 1 d . . . . .
C11 C 0.7039(8) 0.2725(6) 0.4775(5) 0.0729(17) Uani 1 1 d . . . . .
H11A H 0.6547 0.2011 0.4000 0.087 Uiso 1 1 calc R . . . .
H11B H 0.6462 0.2451 0.5445 0.087 Uiso 1 1 calc R . . . .
C12 C 0.8622(12) 0.2736(10) 0.5242(8) 0.120(3) Uani 1 1 d . . . . .
H12A H 0.9021 0.3225 0.6139 0.144 Uiso 1 1 calc R . . . .
H12B H 0.9288 0.3234 0.4706 0.144 Uiso 1 1 calc R . . . .
C13 C 0.8608(17) 0.1236(15) 0.5167(14) 0.187(6) Uani 1 1 d . U . . .
H13A H 0.8805 0.0942 0.4341 0.281 Uiso 1 1 calc GR . . . .
H13B H 0.7623 0.0621 0.5249 0.281 Uiso 1 1 calc GR . . . .
H13C H 0.9387 0.1201 0.5864 0.281 Uiso 1 1 calc GR . . . .
C14 C 0.6756(4) 0.6005(4) -0.0193(3) 0.0333(8) Uani 1 1 d . . . . .
C15 C 0.5404(5) 0.0302(4) -0.1503(4) 0.0369(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 S1 2.7174(10) . ?
Cd1 S2 2.7863(11) . ?
Cd1 N1 2.349(3) . ?
Cd1 N5 2.376(3) 2_766 ?
Cd1 N6 2.291(3) 2_665 ?
Cd1 N7 2.280(3) 2_655 ?
S1 C14 1.636(4) . ?
S2 C15 1.638(4) . ?
N1 C1 1.379(5) . ?
N1 C10 1.317(5) . ?
N2 C2 1.383(5) . ?
N2 C3 1.458(5) . ?
N2 C10 1.350(5) . ?
N3 N4 1.346(4) . ?
N3 C3 1.440(5) . ?
N3 C4 1.360(5) . ?
N4 N5 1.305(4) . ?
N5 Cd1 2.376(3) 2_766 ?
N5 C9 1.375(5) . ?
N6 Cd1 2.291(3) 2_665 ?
N6 C14 1.158(5) . ?
N7 Cd1 2.280(3) 2_655 ?
N7 C15 1.167(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.326(6) . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.404(5) . ?
C4 C9 1.397(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.400(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.363(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(6) . ?
C10 C11 1.486(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.493(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.526(15) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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
S1 Cd1 S2 80.62(3) . . ?
N1 Cd1 S1 91.21(9) . . ?
N1 Cd1 S2 171.47(9) . . ?
N1 Cd1 N5 90.11(12) . 2_766 ?
N5 Cd1 S1 83.40(8) 2_766 . ?
N5 Cd1 S2 91.39(8) 2_766 . ?
N6 Cd1 S1 93.36(9) 2_665 . ?
N6 Cd1 S2 91.90(10) 2_665 . ?
N6 Cd1 N1 86.07(13) 2_665 . ?
N6 Cd1 N5 174.95(11) 2_665 2_766 ?
N7 Cd1 S1 169.28(10) 2_655 . ?
N7 Cd1 S2 90.64(10) 2_655 . ?
N7 Cd1 N1 97.74(13) 2_655 . ?
N7 Cd1 N5 90.66(12) 2_655 2_766 ?
N7 Cd1 N6 93.13(13) 2_655 2_665 ?
C14 S1 Cd1 98.34(13) . . ?
C15 S2 Cd1 104.58(14) . . ?
C1 N1 Cd1 120.3(3) . . ?
C10 N1 Cd1 133.8(3) . . ?
C10 N1 C1 106.0(3) . . ?
C2 N2 C3 124.9(3) . . ?
C10 N2 C2 107.0(3) . . ?
C10 N2 C3 128.0(4) . . ?
N4 N3 C3 119.9(3) . . ?
N4 N3 C4 110.6(3) . . ?
C4 N3 C3 129.5(3) . . ?
N5 N4 N3 108.3(3) . . ?
N4 N5 Cd1 116.3(2) . 2_766 ?
N4 N5 C9 109.3(3) . . ?
C9 N5 Cd1 134.3(3) . 2_766 ?
C14 N6 Cd1 165.3(3) . 2_665 ?
C15 N7 Cd1 163.1(3) . 2_655 ?
N1 C1 H1 124.9 . . ?
C2 C1 N1 110.1(4) . . ?
C2 C1 H1 124.9 . . ?
N2 C2 H2 126.8 . . ?
C1 C2 N2 106.4(4) . . ?
C1 C2 H2 126.8 . . ?
N2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
N3 C3 N2 111.9(3) . . ?
N3 C3 H3A 109.2 . . ?
N3 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 C5 133.3(4) . . ?
N3 C4 C9 104.6(3) . . ?
C9 C4 C5 122.1(4) . . ?
C4 C5 H5 122.0 . . ?
C6 C5 C4 115.9(4) . . ?
C6 C5 H5 122.0 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 121.9(4) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 118.6 . . ?
C8 C7 C6 122.9(4) . . ?
C8 C7 H7 118.6 . . ?
C7 C8 H8 121.9 . . ?
C7 C8 C9 116.3(4) . . ?
C9 C8 H8 121.9 . . ?
N5 C9 C4 107.3(3) . . ?
N5 C9 C8 131.8(4) . . ?
C4 C9 C8 120.9(4) . . ?
N1 C10 N2 110.5(4) . . ?
N1 C10 C11 124.4(4) . . ?
N2 C10 C11 125.1(4) . . ?
C10 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
C10 C11 C12 115.6(6) . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C11 C12 C13 110.2(10) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 S1 177.7(3) . . ?
N7 C15 S2 178.8(4) . . ?

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 N1 C1 C2 -179.0(3) . . . . ?
Cd1 N1 C10 N2 178.6(3) . . . . ?
Cd1 N1 C10 C11 -2.3(8) . . . . ?
Cd1 N5 C9 C4 -175.0(3) 2_766 . . . ?
Cd1 N5 C9 C8 5.8(7) 2_766 . . . ?
N1 C1 C2 N2 0.4(5) . . . . ?
N1 C10 C11 C12 101.8(6) . . . . ?
N2 C10 C11 C12 -79.2(7) . . . . ?
N3 N4 N5 Cd1 176.1(2) . . . 2_766 ?
N3 N4 N5 C9 -0.5(4) . . . . ?
N3 C4 C5 C6 -178.8(4) . . . . ?
N3 C4 C9 N5 -0.6(4) . . . . ?
N3 C4 C9 C8 178.6(4) . . . . ?
N4 N3 C3 N2 -89.7(4) . . . . ?
N4 N3 C4 C5 -179.5(4) . . . . ?
N4 N3 C4 C9 0.4(4) . . . . ?
N4 N5 C9 C4 0.7(4) . . . . ?
N4 N5 C9 C8 -178.5(4) . . . . ?
C1 N1 C10 N2 0.1(5) . . . . ?
C1 N1 C10 C11 179.2(5) . . . . ?
C2 N2 C3 N3 -65.3(5) . . . . ?
C2 N2 C10 N1 0.1(5) . . . . ?
C2 N2 C10 C11 -179.0(5) . . . . ?
C3 N2 C2 C1 180.0(4) . . . . ?
C3 N2 C10 N1 179.9(4) . . . . ?
C3 N2 C10 C11 0.7(8) . . . . ?
C3 N3 N4 N5 176.9(3) . . . . ?
C3 N3 C4 C5 4.1(7) . . . . ?
C3 N3 C4 C9 -176.1(4) . . . . ?
C4 N3 N4 N5 0.1(4) . . . . ?
C4 N3 C3 N2 86.4(5) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C5 C4 C9 N5 179.2(3) . . . . ?
C5 C4 C9 C8 -1.5(6) . . . . ?
C5 C6 C7 C8 -0.8(8) . . . . ?
C6 C7 C8 C9 0.7(7) . . . . ?
C7 C8 C9 N5 179.5(4) . . . . ?
C7 C8 C9 C4 0.4(6) . . . . ?
C9 C4 C5 C6 1.3(6) . . . . ?
C10 N1 C1 C2 -0.3(5) . . . . ?
C10 N2 C2 C1 -0.3(5) . . . . ?
C10 N2 C3 N3 114.9(5) . . . . ?
C10 C11 C12 C13 -164.1(8) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 992034'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2
_audit_creation_date             2014-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.12 svn.r2899 for OlexSys, GUI svn.r4796)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H38 Cd2 Cl2 N16 O2'
_chemical_formula_sum            'C28 H38 Cd2 Cl2 N16 O2'
_chemical_formula_weight         926.44
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   12.46876(11)
_cell_length_b                   15.99954(13)
_cell_length_c                   19.46996(19)
_cell_angle_alpha                90
_cell_angle_beta                 103.0585(9)
_cell_angle_gamma                90
_cell_volume                     3783.70(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7140
_cell_measurement_theta_min      3.6120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30575
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26715
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.794
_diffrn_reflns_theta_min         3.614
_diffrn_ambient_temperature      ?
_diffrn_detector_area_resol_mean 15.9737
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9904
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0447650000
_diffrn_orient_matrix_UB_12      -0.0106467000
_diffrn_orient_matrix_UB_13      0.0800028000
_diffrn_orient_matrix_UB_21      -0.0358311000
_diffrn_orient_matrix_UB_22      -0.0923738000
_diffrn_orient_matrix_UB_23      -0.0056876000
_diffrn_orient_matrix_UB_31      0.1130937000
_diffrn_orient_matrix_UB_32      -0.0250658000
_diffrn_orient_matrix_UB_33      -0.0128902000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6684
_reflns_number_total             7210
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7210
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0447P)²+1.8006P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0783
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.106) H2(0.132) H2A(0.059) H3(0.068) H4(0.063) H5(0.052)
 H7A(0.046) H7B(0.046) H8(0.068) H9(0.071) H11A(0.057) H11B(0.057) H12A(0.077)
 H12B(0.077) H13A(0.176) H13B(0.176) H13C(0.176) H15(0.059) H16(0.067)
 H17(0.064) H18(0.055) H20A(0.052) H20B(0.052) H21(0.056) H22(0.055)
 H24A(0.056) H24B(0.056) H25A(0.064) H25B(0.064) H26A(0.122) H26B(0.122)
 H26C(0.122) H27A(0.176) H27B(0.176) H27C(0.176) H28A(0.332) H28B(0.332)
 H28C(0.332)
 Fixed X: H2A(1.1446) H3(1.1196) H4(0.9817) H5(0.861) H7A(0.7686) H7B(0.7662)
 H8(0.6856) H9(0.5258) H11A(0.6245) H11B(0.5319) H12A(0.7593) H12B(0.672)
 H13A(0.5957) H13B(0.7209) H13C(0.6819) H15(0.325) H16(0.3355) H17(0.4723)
 H18(0.6114) H20A(0.7229) H20B(0.7188) H21(0.8039) H22(0.9659) H24A(0.9583)
 H24B(0.8651) H25A(0.8211) H25B(0.7307) H26A(0.7681) H26B(0.8926) H26C(0.8028)
 H27A(0.4959) H27B(0.4551) H27C(0.5564) H28A(1.0094) H28B(1.0033) H28C(0.9233)
 Fixed Y: H2A(0.339) H3(0.398) H4(0.4939) H5(0.5341) H7A(0.5575) H7B(0.5143)
 H8(0.4573) H9(0.3653) H11A(0.4648) H11B(0.3969) H12A(0.3638) H12B(0.2926)
 H13A(0.3232) H13B(0.3017) H13C(0.3951) H15(0.2132) H16(0.1364) H17(0.038)
 H18(0.019) H20A(0.0611) H20B(0.015) H21(0.106) H22(0.1953) H24A(0.1779)
 H24B(0.1104) H25A(0.2838) H25B(0.2143) H26A(0.273) H26B(0.2483) H26C(0.1786)
 H27A(0.1167) H27B(0.1388) H27C(0.1859) H28A(0.3653) H28B(0.4484) H28C(0.3743)
 Fixed Z: H2A(0.8233) H3(0.9262) H4(0.9264) H5(0.8234) H7A(0.6849) H7B(0.6122)
 H8(0.7781) H9(0.7526) H11A(0.5296) H11B(0.5173) H12A(0.5434) H12B(0.5411)
 H13A(0.423) H13B(0.4329) H13C(0.4252) H15(0.426) H16(0.3278) H17(0.3312)
 H18(0.4306) H20A(0.6363) H20B(0.5646) H21(0.4689) H22(0.4915) H24A(0.7278)
 H24B(0.7167) H25A(0.7053) H25B(0.7) H26A(0.8129) H26B(0.8239) H26C(0.8187)
 H27A(0.7179) H27B(0.7862) H27C(0.7693) H28A(0.4345) H28B(0.4761) H28C(0.4815)
;
_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
Cd2 Cd 1.10765(2) 0.27965(2) 0.64056(2) 0.03523(7) Uani 1 1 d . . . . .
Cd1 Cd 0.37824(2) 0.30003(2) 0.60135(2) 0.03647(7) Uani 1 1 d D . . . .
Cl1 Cl 1.18896(6) 0.19770(5) 0.75313(4) 0.05011(18) Uani 1 1 d . . . . .
Cl4 Cl 0.30092(7) 0.37412(6) 0.48720(5) 0.0631(2) Uani 1 1 d . . . . .
O1 O 0.4169(2) 0.22044(19) 0.71237(15) 0.0710(8) Uani 1 1 d D . . . .
H1 H 0.3563(16) 0.218(3) 0.7261(17) 0.106 Uiso 1 1 d D U . . .
O2 O 1.0682(2) 0.3587(2) 0.53127(17) 0.0877(11) Uani 1 1 d . . . . .
H2 H 1.138(5) 0.363(4) 0.524(3) 0.132 Uiso 1 1 d . U . . .
N1 N 1.00762(18) 0.37719(15) 0.69168(12) 0.0392(5) Uani 1 1 d . . . . .
N2 N 0.92307(18) 0.41385(15) 0.65130(12) 0.0381(5) Uani 1 1 d . . . . .
N3 N 0.87582(18) 0.46317(13) 0.69206(11) 0.0341(5) Uani 1 1 d . . . . .
N4 N 0.67902(18) 0.45302(14) 0.67027(12) 0.0381(5) Uani 1 1 d . . . . .
N5 N 0.53531(19) 0.37024(16) 0.64827(13) 0.0429(5) Uani 1 1 d . . . . .
N6 N 0.47891(19) 0.19511(15) 0.55483(13) 0.0413(5) Uani 1 1 d . . . . .
N7 N 0.56881(19) 0.16428(16) 0.59462(13) 0.0416(5) Uani 1 1 d . . . . .
N8 N 0.61240(18) 0.11001(14) 0.55570(13) 0.0374(5) Uani 1 1 d . . . . .
N9 N 0.80973(18) 0.11915(14) 0.57586(13) 0.0373(5) Uani 1 1 d . . . . .
N10 N 0.95523(19) 0.19976(14) 0.59513(13) 0.0380(5) Uani 1 1 d . . . . .
N11 N 1.2228(2) 0.21015(15) 0.57842(14) 0.0429(6) Uani 1 1 d . . . . .
N12 N 1.22750(18) 0.13826(15) 0.57078(12) 0.0383(5) Uani 1 1 d . . . . .
N13 N 1.2303(3) 0.06706(19) 0.5607(2) 0.0721(9) Uani 1 1 d . . . . .
N14 N 1.2622(2) 0.36805(15) 0.66313(14) 0.0449(6) Uani 1 1 d . . . . .
N15 N 1.2664(2) 0.43360(16) 0.68977(15) 0.0506(6) Uani 1 1 d . . . . .
N16 N 1.2723(4) 0.4971(2) 0.7186(2) 0.0967(13) Uani 1 1 d . . . . .
C1 C 1.0154(2) 0.40173(18) 0.76045(15) 0.0375(6) Uani 1 1 d . . . . .
C2 C 1.0885(2) 0.3773(2) 0.82313(17) 0.0494(7) Uani 1 1 d . . . . .
H2A H 1.1446 0.3390 0.8233 0.059 Uiso 1 1 calc R U . . .
C3 C 1.0730(3) 0.4128(2) 0.88359(17) 0.0564(8) Uani 1 1 d . . . . .
H3 H 1.1196 0.3980 0.9262 0.068 Uiso 1 1 calc R U . . .
C4 C 0.9886(3) 0.4711(2) 0.88370(16) 0.0522(8) Uani 1 1 d . . . . .
H4 H 0.9817 0.4939 0.9264 0.063 Uiso 1 1 calc R U . . .
C5 C 0.9165(2) 0.49529(19) 0.82318(15) 0.0431(6) Uani 1 1 d . . . . .
H5 H 0.8610 0.5341 0.8234 0.052 Uiso 1 1 calc R U . . .
C6 C 0.9312(2) 0.45805(16) 0.76089(14) 0.0342(5) Uani 1 1 d . . . . .
C7 C 0.7714(2) 0.50400(16) 0.66190(15) 0.0386(6) Uani 1 1 d . . . . .
H7A H 0.7686 0.5575 0.6849 0.046 Uiso 1 1 calc R U . . .
H7B H 0.7662 0.5143 0.6122 0.046 Uiso 1 1 calc R U . . .
C8 C 0.6505(3) 0.4369(2) 0.73405(17) 0.0567(9) Uani 1 1 d . . . . .
H8 H 0.6856 0.4573 0.7781 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5626(3) 0.3863(3) 0.71967(18) 0.0588(9) Uani 1 1 d . . . . .
H9 H 0.5258 0.3653 0.7526 0.071 Uiso 1 1 calc R U . . .
C10 C 0.6071(2) 0.41028(16) 0.61968(14) 0.0360(6) Uani 1 1 d . . . . .
C11 C 0.6060(3) 0.4094(2) 0.54342(15) 0.0478(7) Uani 1 1 d . . . . .
H11A H 0.6245 0.4648 0.5296 0.057 Uiso 1 1 calc R U . . .
H11B H 0.5319 0.3969 0.5173 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6841(3) 0.3473(3) 0.52252(18) 0.0639(10) Uani 1 1 d . . . . .
H12A H 0.7593 0.3638 0.5434 0.077 Uiso 1 1 calc R U . . .
H12B H 0.6720 0.2926 0.5411 0.077 Uiso 1 1 calc R U . . .
C13 C 0.6693(5) 0.3413(5) 0.4438(2) 0.117(2) Uani 1 1 d . . . . .
H13A H 0.5957 0.3232 0.4230 0.176 Uiso 1 1 calc R U . . .
H13B H 0.7209 0.3017 0.4329 0.176 Uiso 1 1 calc R U . . .
H13C H 0.6819 0.3951 0.4252 0.176 Uiso 1 1 calc R U . . .
C14 C 0.4637(2) 0.16103(18) 0.48857(15) 0.0384(6) Uani 1 1 d . . . . .
C15 C 0.3813(2) 0.1747(2) 0.42714(17) 0.0493(7) Uani 1 1 d . . . . .
H15 H 0.3250 0.2132 0.4260 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3881(3) 0.1287(2) 0.36958(17) 0.0559(8) Uani 1 1 d . . . . .
H16 H 0.3355 0.1364 0.3278 0.067 Uiso 1 1 calc R U . . .
C17 C 0.4726(3) 0.0696(2) 0.37136(17) 0.0530(8) Uani 1 1 d . . . . .
H17 H 0.4723 0.0380 0.3312 0.064 Uiso 1 1 calc R U . . .
C18 C 0.5549(3) 0.05718(19) 0.42997(16) 0.0458(7) Uani 1 1 d . . . . .
H18 H 0.6114 0.0190 0.4306 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5490(2) 0.10522(17) 0.48872(15) 0.0364(6) Uani 1 1 d . . . . .
C20 C 0.7169(2) 0.06942(18) 0.58625(17) 0.0433(7) Uani 1 1 d . . . . .
H20A H 0.7229 0.0611 0.6363 0.052 Uiso 1 1 calc R U . . .
H20B H 0.7188 0.0150 0.5646 0.052 Uiso 1 1 calc R U . . .
C21 C 0.8389(2) 0.1289(2) 0.51200(16) 0.0467(7) Uani 1 1 d . . . . .
H21 H 0.8039 0.1060 0.4689 0.056 Uiso 1 1 calc R U . . .
C22 C 0.9280(2) 0.1782(2) 0.52505(16) 0.0459(7) Uani 1 1 d . . . . .
H22 H 0.9659 0.1953 0.4915 0.055 Uiso 1 1 calc R U . . .
C23 C 0.8825(2) 0.16237(17) 0.62529(14) 0.0358(6) Uani 1 1 d . . . . .
C24 C 0.8839(2) 0.1653(2) 0.70201(16) 0.0470(7) Uani 1 1 d . . . . .
H24A H 0.9583 0.1779 0.7278 0.056 Uiso 1 1 calc R U . . .
H24B H 0.8651 0.1104 0.7167 0.056 Uiso 1 1 calc R U . . .
C25 C 0.8060(3) 0.2290(2) 0.72234(17) 0.0536(8) Uani 1 1 d . . . . .
H25A H 0.8211 0.2838 0.7053 0.064 Uiso 1 1 calc R U . . .
H25B H 0.7307 0.2143 0.7000 0.064 Uiso 1 1 calc R U . . .
C26 C 0.8185(4) 0.2326(3) 0.8018(2) 0.0815(13) Uani 1 1 d . . . . .
H26A H 0.7681 0.2730 0.8129 0.122 Uiso 1 1 calc R U . . .
H26B H 0.8926 0.2483 0.8239 0.122 Uiso 1 1 calc R U . . .
H26C H 0.8028 0.1786 0.8187 0.122 Uiso 1 1 calc R U . . .
C27 C 0.4863(5) 0.1610(4) 0.7492(3) 0.117(2) Uani 1 1 d D . . . .
H27A H 0.4959 0.1167 0.7179 0.176 Uiso 1 1 calc R U . . .
H27B H 0.4551 0.1388 0.7862 0.176 Uiso 1 1 calc R U . . .
H27C H 0.5564 0.1859 0.7693 0.176 Uiso 1 1 calc R U . . .
C28 C 0.9962(8) 0.3887(7) 0.4772(5) 0.221(6) Uani 1 1 d . . . . .
H28A H 1.0094 0.3653 0.4345 0.332 Uiso 1 1 calc R U . . .
H28B H 1.0033 0.4484 0.4761 0.332 Uiso 1 1 calc R U . . .
H28C H 0.9233 0.3743 0.4815 0.332 Uiso 1 1 calc R U . . .


_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
Cd2 Cl1 2.5586(7) . ?
Cd2 O2 2.428(3) . ?
Cd2 N1 2.354(2) . ?
Cd2 N10 2.295(2) . ?
Cd2 N11 2.355(2) . ?
Cd2 N14 2.350(2) . ?
Cd1 Cl4 2.5112(8) . ?
Cd1 O1 2.461(2) . ?
Cd1 N5 2.264(2) . ?
Cd1 N6 2.393(2) . ?
Cd1 N11 2.373(2) 1_455 ?
Cd1 N14 2.348(2) 1_455 ?
O1 H1 0.858(9) . ?
O1 C27 1.374(5) . ?
O2 H2 0.91(6) . ?
O2 C28 1.310(8) . ?
N1 N2 1.304(3) . ?
N1 C1 1.378(4) . ?
N2 N3 1.346(3) . ?
N3 C6 1.364(3) . ?
N3 C7 1.456(3) . ?
N4 C7 1.451(3) . ?
N4 C8 1.391(4) . ?
N4 C10 1.357(3) . ?
N5 C9 1.378(4) . ?
N5 C10 1.322(4) . ?
N6 N7 1.307(3) . ?
N6 C14 1.374(4) . ?
N7 N8 1.345(3) . ?
N8 C19 1.366(4) . ?
N8 C20 1.457(3) . ?
N9 C20 1.456(3) . ?
N9 C21 1.381(4) . ?
N9 C23 1.354(3) . ?
N10 C22 1.374(4) . ?
N10 C23 1.329(3) . ?
N11 Cd1 2.373(2) 1_655 ?
N11 N12 1.163(3) . ?
N12 N13 1.158(4) . ?
N14 Cd1 2.348(2) 1_655 ?
N14 N15 1.166(4) . ?
N15 N16 1.155(4) . ?
C1 C2 1.404(4) . ?
C1 C6 1.385(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.359(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.406(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.341(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.482(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.510(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.505(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.407(4) . ?
C14 C19 1.388(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.410(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21 0.9300 . ?
C21 C22 1.339(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.490(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.521(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.520(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
O2 Cd2 Cl1 168.57(7) . . ?
N1 Cd2 Cl1 97.05(6) . . ?
N1 Cd2 O2 90.20(11) . . ?
N1 Cd2 N11 166.62(9) . . ?
N10 Cd2 Cl1 100.26(6) . . ?
N10 Cd2 O2 88.06(10) . . ?
N10 Cd2 N1 93.47(8) . . ?
N10 Cd2 N11 94.99(8) . . ?
N10 Cd2 N14 168.42(9) . . ?
N11 Cd2 Cl1 91.63(7) . . ?
N11 Cd2 O2 79.75(11) . . ?
N14 Cd2 Cl1 89.93(7) . . ?
N14 Cd2 O2 81.12(11) . . ?
N14 Cd2 N1 90.70(8) . . ?
N14 Cd2 N11 79.10(9) . . ?
O1 Cd1 Cl4 168.99(6) . . ?
N5 Cd1 Cl4 104.30(7) . . ?
N5 Cd1 O1 85.54(9) . . ?
N5 Cd1 N6 91.19(8) . . ?
N5 Cd1 N11 166.40(9) . 1_455 ?
N5 Cd1 N14 98.08(8) . 1_455 ?
N6 Cd1 Cl4 97.20(7) . . ?
N6 Cd1 O1 87.36(9) . . ?
N11 Cd1 Cl4 89.18(7) 1_455 . ?
N11 Cd1 O1 80.87(9) 1_455 . ?
N11 Cd1 N6 88.83(8) 1_455 . ?
N14 Cd1 Cl4 94.40(7) 1_455 . ?
N14 Cd1 O1 79.11(10) 1_455 . ?
N14 Cd1 N6 162.89(9) 1_455 . ?
N14 Cd1 N11 78.79(9) 1_455 1_455 ?
Cd1 O1 H1 106.8(13) . . ?
C27 O1 Cd1 142.4(3) . . ?
C27 O1 H1 107.3(14) . . ?
Cd2 O2 H2 100(4) . . ?
C28 O2 Cd2 149.4(5) . . ?
C28 O2 H2 110(4) . . ?
N2 N1 Cd2 118.47(17) . . ?
N2 N1 C1 109.1(2) . . ?
C1 N1 Cd2 132.25(18) . . ?
N1 N2 N3 108.1(2) . . ?
N2 N3 C6 110.6(2) . . ?
N2 N3 C7 119.7(2) . . ?
C6 N3 C7 129.1(2) . . ?
C8 N4 C7 125.1(2) . . ?
C10 N4 C7 127.8(2) . . ?
C10 N4 C8 107.1(2) . . ?
C9 N5 Cd1 119.5(2) . . ?
C10 N5 Cd1 132.63(19) . . ?
C10 N5 C9 107.4(2) . . ?
N7 N6 Cd1 119.56(18) . . ?
N7 N6 C14 108.9(2) . . ?
C14 N6 Cd1 131.38(19) . . ?
N6 N7 N8 108.1(2) . . ?
N7 N8 C19 110.7(2) . . ?
N7 N8 C20 119.7(2) . . ?
C19 N8 C20 129.5(2) . . ?
C21 N9 C20 124.5(2) . . ?
C23 N9 C20 127.3(2) . . ?
C23 N9 C21 108.2(2) . . ?
C22 N10 Cd2 121.34(19) . . ?
C23 N10 Cd2 131.97(19) . . ?
C23 N10 C22 106.6(2) . . ?
Cd2 N11 Cd1 100.60(9) . 1_655 ?
N12 N11 Cd2 125.9(2) . . ?
N12 N11 Cd1 124.1(2) . 1_655 ?
N13 N12 N11 177.6(4) . . ?
Cd1 N14 Cd2 101.51(9) 1_655 . ?
N15 N14 Cd2 125.3(2) . . ?
N15 N14 Cd1 132.3(2) . 1_655 ?
N16 N15 N14 177.4(4) . . ?
N1 C1 C2 130.9(3) . . ?
N1 C1 C6 107.7(2) . . ?
C6 C1 C2 121.3(3) . . ?
C1 C2 H2A 121.8 . . ?
C3 C2 C1 116.4(3) . . ?
C3 C2 H2A 121.8 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.1(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.3(3) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 122.1 . . ?
C4 C5 C6 115.9(3) . . ?
C6 C5 H5 122.1 . . ?
N3 C6 C1 104.4(2) . . ?
N3 C6 C5 133.6(3) . . ?
C1 C6 C5 122.0(3) . . ?
N3 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
N4 C7 N3 111.3(2) . . ?
N4 C7 H7A 109.4 . . ?
N4 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N4 C8 H8 126.6 . . ?
C9 C8 N4 106.7(3) . . ?
C9 C8 H8 126.6 . . ?
N5 C9 H9 125.5 . . ?
C8 C9 N5 109.0(3) . . ?
C8 C9 H9 125.5 . . ?
N4 C10 C11 126.0(3) . . ?
N5 C10 N4 109.7(2) . . ?
N5 C10 C11 124.3(2) . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
C10 C11 C12 114.6(3) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 112.2(4) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 C15 131.0(3) . . ?
N6 C14 C19 108.1(2) . . ?
C19 C14 C15 120.9(3) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 C14 116.6(3) . . ?
C16 C15 H15 121.7 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.9(3) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.3(3) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 122.0 . . ?
C17 C18 C19 115.9(3) . . ?
C19 C18 H18 122.0 . . ?
N8 C19 C14 104.1(2) . . ?
N8 C19 C18 133.5(3) . . ?
C14 C19 C18 122.4(3) . . ?
N8 C20 H20A 109.3 . . ?
N8 C20 H20B 109.3 . . ?
N9 C20 N8 111.4(2) . . ?
N9 C20 H20A 109.3 . . ?
N9 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N9 C21 H21 127.1 . . ?
C22 C21 N9 105.8(3) . . ?
C22 C21 H21 127.1 . . ?
N10 C22 H22 124.9 . . ?
C21 C22 N10 110.2(3) . . ?
C21 C22 H22 124.9 . . ?
N9 C23 C24 125.7(2) . . ?
N10 C23 N9 109.3(2) . . ?
N10 C23 C24 125.0(2) . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C23 C24 C25 114.7(3) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.4(3) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd2 N1 N2 N3 176.92(16) . . . . ?
Cd2 N1 C1 C2 1.7(5) . . . . ?
Cd2 N1 C1 C6 -176.51(18) . . . . ?
Cd2 N10 C22 C21 177.5(2) . . . . ?
Cd2 N10 C23 N9 -177.22(18) . . . . ?
Cd2 N10 C23 C24 0.7(4) . . . . ?
Cd1 N5 C9 C8 -172.4(2) . . . . ?
Cd1 N5 C10 N4 170.73(19) . . . . ?
Cd1 N5 C10 C11 -7.9(4) . . . . ?
Cd1 N6 N7 N8 -177.11(16) . . . . ?
Cd1 N6 C14 C15 -2.7(5) . . . . ?
Cd1 N6 C14 C19 176.99(18) . . . . ?
N1 N2 N3 C6 -0.2(3) . . . . ?
N1 N2 N3 C7 -172.6(2) . . . . ?
N1 C1 C2 C3 -178.9(3) . . . . ?
N1 C1 C6 N3 1.1(3) . . . . ?
N1 C1 C6 C5 -179.7(3) . . . . ?
N2 N1 C1 C2 177.0(3) . . . . ?
N2 N1 C1 C6 -1.3(3) . . . . ?
N2 N3 C6 C1 -0.5(3) . . . . ?
N2 N3 C6 C5 -179.7(3) . . . . ?
N2 N3 C7 N4 91.5(3) . . . . ?
N4 C8 C9 N5 0.0(4) . . . . ?
N4 C10 C11 C12 84.0(4) . . . . ?
N5 C10 C11 C12 -97.6(4) . . . . ?
N6 N7 N8 C19 -0.1(3) . . . . ?
N6 N7 N8 C20 176.9(2) . . . . ?
N6 C14 C15 C16 -178.3(3) . . . . ?
N6 C14 C19 N8 -0.9(3) . . . . ?
N6 C14 C19 C18 177.0(3) . . . . ?
N7 N6 C14 C15 -178.8(3) . . . . ?
N7 N6 C14 C19 0.9(3) . . . . ?
N7 N8 C19 C14 0.7(3) . . . . ?
N7 N8 C19 C18 -177.0(3) . . . . ?
N7 N8 C20 N9 -88.6(3) . . . . ?
N9 C21 C22 N10 -0.2(4) . . . . ?
N9 C23 C24 C25 -83.7(4) . . . . ?
N10 C23 C24 C25 98.8(3) . . . . ?
C1 N1 N2 N3 0.9(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C1 C6 N3 -177.4(3) . . . . ?
C2 C1 C6 C5 1.9(4) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 N3 177.4(3) . . . . ?
C4 C5 C6 C1 -1.6(4) . . . . ?
C6 N3 C7 N4 -79.3(3) . . . . ?
C6 C1 C2 C3 -0.9(5) . . . . ?
C7 N3 C6 C1 170.9(2) . . . . ?
C7 N3 C6 C5 -8.2(5) . . . . ?
C7 N4 C8 C9 -178.7(3) . . . . ?
C7 N4 C10 N5 179.1(2) . . . . ?
C7 N4 C10 C11 -2.4(4) . . . . ?
C8 N4 C7 N3 69.6(4) . . . . ?
C8 N4 C10 N5 1.1(3) . . . . ?
C8 N4 C10 C11 179.7(3) . . . . ?
C9 N5 C10 N4 -1.1(3) . . . . ?
C9 N5 C10 C11 -179.7(3) . . . . ?
C10 N4 C7 N3 -108.0(3) . . . . ?
C10 N4 C8 C9 -0.7(4) . . . . ?
C10 N5 C9 C8 0.6(4) . . . . ?
C10 C11 C12 C13 172.8(4) . . . . ?
C14 N6 N7 N8 -0.5(3) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C15 C14 C19 N8 178.8(3) . . . . ?
C15 C14 C19 C18 -3.2(4) . . . . ?
C15 C16 C17 C18 -2.5(5) . . . . ?
C16 C17 C18 C19 1.4(5) . . . . ?
C17 C18 C19 N8 178.7(3) . . . . ?
C17 C18 C19 C14 1.4(4) . . . . ?
C19 N8 C20 N9 87.8(3) . . . . ?
C19 C14 C15 C16 2.0(5) . . . . ?
C20 N8 C19 C14 -175.9(3) . . . . ?
C20 N8 C19 C18 6.4(5) . . . . ?
C20 N9 C21 C22 -179.6(3) . . . . ?
C20 N9 C23 N10 -180.0(2) . . . . ?
C20 N9 C23 C24 2.1(4) . . . . ?
C21 N9 C20 N8 -72.4(4) . . . . ?
C21 N9 C23 N10 0.8(3) . . . . ?
C21 N9 C23 C24 -177.1(3) . . . . ?
C22 N10 C23 N9 -0.9(3) . . . . ?
C22 N10 C23 C24 177.0(3) . . . . ?
C23 N9 C20 N8 108.5(3) . . . . ?
C23 N9 C21 C22 -0.4(3) . . . . ?
C23 N10 C22 C21 0.7(4) . . . . ?
C23 C24 C25 C26 -175.8(3) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 992035'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1125-12
_audit_creation_date             2014-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.12 svn.r2899 for OlexSys, GUI svn.r4796)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H15 Cd Cl2 N5'
_chemical_formula_sum            'C13 H15 Cd Cl2 N5'
_chemical_formula_weight         424.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cd C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   9.3734(5)
_cell_length_b                   18.5736(5)
_cell_length_c                   9.2232(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.887(5)
_cell_angle_gamma                90
_cell_volume                     1528.12(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3282
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5150
_cell_measurement_theta_min      4.7680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             840
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5777
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.806
_diffrn_reflns_theta_min         4.762
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9737
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1683040000
_diffrn_orient_matrix_UB_12      0.0149995000
_diffrn_orient_matrix_UB_13      0.0310717000
_diffrn_orient_matrix_UB_21      0.0211500000
_diffrn_orient_matrix_UB_22      -0.0764311000
_diffrn_orient_matrix_UB_23      -0.0549254000
_diffrn_orient_matrix_UB_31      -0.0319092000
_diffrn_orient_matrix_UB_32      0.0285092000
_diffrn_orient_matrix_UB_33      -0.1637280000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2584
_reflns_number_total             2892
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.042
_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)+(0.0432P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0761
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.038) H3(0.044) H4(0.044) H5(0.036) H7A(0.032) H7B(0.032)
 H8(0.036) H9(0.035) H11A(0.036) H11B(0.036) H12A(0.04) H12B(0.04) H13A(0.099)
 H13B(0.099) H13C(0.099)
 Fixed X: H2(0.7474) H3(0.6824) H4(0.4535) H5(0.2792) H7A(0.1697) H7B(0.1865)
 H8(0.0042) H9(-0.1674) H11A(0.1366) H11B(0.0233) H12A(0.3055) H12B(0.1949)
 H13A(0.3898) H13B(0.3397) H13C(0.2349)
 Fixed Y: H2(0.5859) H3(0.4888) H4(0.4314) H5(0.4697) H7A(0.5279) H7B(0.6005)
 H8(0.5264) H9(0.614) H11A(0.7175) H11B(0.7733) H12A(0.7462) H12B(0.8078)
 H13A(0.8535) H13B(0.8035) H13C(0.8662)
 Fixed Z: H2(0.3252) H3(0.1612) H4(0.1155) H5(0.2308) H7A(0.4486) H7B(0.5391)
 H8(0.1681) H9(0.008) H11A(0.5158) H11B(0.4158) H12A(0.3728) H12B(0.2924)
 H13A(0.4959) H13B(0.6083) H13C(0.5239)
;
_atom_sites_solution_hydrogens   geom
_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 0.76752(2) 0.71386(2) 0.59857(2) 0.02426(9) Uani 1 1 d . . . . .
Cl1 Cl 0.93746(8) 0.60853(4) 0.64777(10) 0.03446(19) Uani 1 1 d . . . . .
Cl2 Cl 0.66743(9) 0.72908(5) 0.82694(9) 0.03524(19) Uani 1 1 d . . . . .
N1 N 0.5580(3) 0.63796(14) 0.4855(3) 0.0260(5) Uani 1 1 d . . . . .
N2 N 0.4333(3) 0.63849(14) 0.5193(3) 0.0264(5) Uani 1 1 d . . . . .
N3 N 0.3435(3) 0.58682(14) 0.4368(3) 0.0244(5) Uani 1 1 d . . . . .
N4 N 0.0811(3) 0.61178(14) 0.3170(3) 0.0245(5) Uani 1 1 d . . . . .
N5 N -0.0734(3) 0.69046(15) 0.1728(3) 0.0265(5) Uani 1 1 d . . . . .
C1 C 0.5507(3) 0.58515(17) 0.3782(3) 0.0241(6) Uani 1 1 d . . . . .
C2 C 0.6555(4) 0.56288(19) 0.3073(4) 0.0321(7) Uani 1 1 d . . . . .
H2 H 0.7474 0.5859 0.3252 0.038 Uiso 1 1 calc R . . . .
C3 C 0.6154(4) 0.5054(2) 0.2101(4) 0.0370(8) Uani 1 1 d . . . . .
H3 H 0.6824 0.4888 0.1612 0.044 Uiso 1 1 calc R . . . .
C4 C 0.4756(4) 0.4704(2) 0.1818(4) 0.0367(8) Uani 1 1 d . . . . .
H4 H 0.4535 0.4314 0.1155 0.044 Uiso 1 1 calc R . . . .
C5 C 0.3713(3) 0.49251(18) 0.2493(4) 0.0296(7) Uani 1 1 d . . . . .
H5 H 0.2792 0.4697 0.2308 0.036 Uiso 1 1 calc R . . . .
C6 C 0.4121(3) 0.55134(16) 0.3474(3) 0.0223(6) Uani 1 1 d . . . . .
C7 C 0.1922(3) 0.57872(17) 0.4454(4) 0.0264(6) Uani 1 1 d . . . . .
H7A H 0.1697 0.5279 0.4486 0.032 Uiso 1 1 calc R . . . .
H7B H 0.1865 0.6005 0.5391 0.032 Uiso 1 1 calc R . . . .
C8 C -0.0028(3) 0.57495(18) 0.1894(4) 0.0304(7) Uani 1 1 d . . . . .
H8 H 0.0042 0.5264 0.1681 0.036 Uiso 1 1 calc R . . . .
C9 C -0.0970(3) 0.62363(18) 0.1018(4) 0.0295(7) Uani 1 1 d . . . . .
H9 H -0.1674 0.6140 0.0080 0.035 Uiso 1 1 calc R . . . .
C10 C 0.0346(3) 0.68157(17) 0.3025(3) 0.0238(6) Uani 1 1 d . . . . .
C11 C 0.1013(4) 0.73907(18) 0.4153(4) 0.0298(7) Uani 1 1 d . . . . .
H11A H 0.1366 0.7175 0.5158 0.036 Uiso 1 1 calc R . . . .
H11B H 0.0233 0.7733 0.4158 0.036 Uiso 1 1 calc R . . . .
C12 C 0.2320(4) 0.78032(18) 0.3859(4) 0.0335(8) Uani 1 1 d . . . . .
H12A H 0.3055 0.7462 0.3728 0.040 Uiso 1 1 calc R . . . .
H12B H 0.1949 0.8078 0.2924 0.040 Uiso 1 1 calc R . . . .
C13 C 0.3058(6) 0.8304(3) 0.5152(6) 0.0660(14) Uani 1 1 d . . . . .
H13A H 0.3898 0.8535 0.4959 0.099 Uiso 1 1 calc GR . . . .
H13B H 0.3397 0.8035 0.6083 0.099 Uiso 1 1 calc GR . . . .
H13C H 0.2349 0.8662 0.5239 0.099 Uiso 1 1 calc GR . . . .


_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 Cl1 2.4751(8) . ?
Cd1 Cl2 2.6146(8) 4_575 ?
Cd1 Cl2 2.5711(8) . ?
Cd1 N1 2.382(2) . ?
Cd1 N5 2.286(3) 4_676 ?
Cl2 Cd1 2.6146(8) 4_576 ?
N1 N2 1.300(3) . ?
N1 C1 1.380(4) . ?
N2 N3 1.347(4) . ?
N3 C6 1.362(4) . ?
N3 C7 1.452(3) . ?
N4 C7 1.452(4) . ?
N4 C8 1.380(4) . ?
N4 C10 1.361(4) . ?
N5 Cd1 2.286(3) 4_475 ?
N5 C9 1.389(4) . ?
N5 C10 1.319(4) . ?
C1 C2 1.398(4) . ?
C1 C6 1.391(4) . ?
C2 C3 1.371(5) . ?
C3 C4 1.414(5) . ?
C4 C5 1.373(5) . ?
C5 C6 1.395(4) . ?
C8 C9 1.346(5) . ?
C10 C11 1.488(4) . ?
C11 C12 1.538(5) . ?
C12 C13 1.503(5) . ?

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
Cl1 Cd1 Cl2 108.24(3) . . ?
Cl1 Cd1 Cl2 121.16(3) . 4_575 ?
Cl2 Cd1 Cl2 128.80(3) . 4_575 ?
N1 Cd1 Cl1 90.58(6) . . ?
N1 Cd1 Cl2 87.97(6) . . ?
N1 Cd1 Cl2 79.36(6) . 4_575 ?
N5 Cd1 Cl1 103.63(7) 4_676 . ?
N5 Cd1 Cl2 92.18(7) 4_676 . ?
N5 Cd1 Cl2 88.90(7) 4_676 4_575 ?
N5 Cd1 N1 164.95(9) 4_676 . ?
Cd1 Cl2 Cd1 135.70(4) . 4_576 ?
N2 N1 Cd1 124.9(2) . . ?
N2 N1 C1 109.1(2) . . ?
C1 N1 Cd1 125.97(19) . . ?
N1 N2 N3 108.1(2) . . ?
N2 N3 C6 110.9(2) . . ?
N2 N3 C7 119.6(3) . . ?
C6 N3 C7 129.3(3) . . ?
C8 N4 C7 124.4(3) . . ?
C10 N4 C7 127.6(3) . . ?
C10 N4 C8 107.9(3) . . ?
C9 N5 Cd1 124.0(2) . 4_475 ?
C10 N5 Cd1 128.1(2) . 4_475 ?
C10 N5 C9 106.4(3) . . ?
N1 C1 C2 131.1(3) . . ?
N1 C1 C6 107.7(3) . . ?
C6 C1 C2 121.1(3) . . ?
C3 C2 C1 116.5(3) . . ?
C2 C3 C4 122.0(3) . . ?
C5 C4 C3 121.9(3) . . ?
C4 C5 C6 115.9(3) . . ?
N3 C6 C1 104.1(3) . . ?
N3 C6 C5 133.3(3) . . ?
C1 C6 C5 122.6(3) . . ?
N4 C7 N3 112.3(2) . . ?
C9 C8 N4 106.0(3) . . ?
C8 C9 N5 109.7(3) . . ?
N4 C10 C11 124.2(3) . . ?
N5 C10 N4 110.0(3) . . ?
N5 C10 C11 125.8(3) . . ?
C10 C11 C12 114.9(3) . . ?
C13 C12 C11 111.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N1 N2 N3 -177.85(18) . . . . ?
Cd1 N1 C1 C2 -1.1(5) . . . . ?
Cd1 N1 C1 C6 177.33(18) . . . . ?
Cd1 N5 C9 C8 -167.1(2) 4_475 . . . ?
Cd1 N5 C10 N4 166.48(19) 4_475 . . . ?
Cd1 N5 C10 C11 -15.6(4) 4_475 . . . ?
N1 N2 N3 C6 0.4(3) . . . . ?
N1 N2 N3 C7 -176.1(2) . . . . ?
N1 C1 C2 C3 176.6(3) . . . . ?
N1 C1 C6 N3 0.9(3) . . . . ?
N1 C1 C6 C5 -176.5(3) . . . . ?
N2 N1 C1 C2 -179.1(3) . . . . ?
N2 N1 C1 C6 -0.7(3) . . . . ?
N2 N3 C6 C1 -0.8(3) . . . . ?
N2 N3 C6 C5 176.2(3) . . . . ?
N2 N3 C7 N4 100.0(3) . . . . ?
N4 C8 C9 N5 0.0(4) . . . . ?
N4 C10 C11 C12 90.5(4) . . . . ?
N5 C10 C11 C12 -87.1(4) . . . . ?
C1 N1 N2 N3 0.2(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C1 C6 N3 179.5(3) . . . . ?
C2 C1 C6 C5 2.1(5) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 N3 -177.7(3) . . . . ?
C4 C5 C6 C1 -1.2(5) . . . . ?
C6 N3 C7 N4 -75.7(4) . . . . ?
C6 C1 C2 C3 -1.6(5) . . . . ?
C7 N3 C6 C1 175.2(3) . . . . ?
C7 N3 C6 C5 -7.8(5) . . . . ?
C7 N4 C8 C9 176.9(3) . . . . ?
C7 N4 C10 N5 -176.8(3) . . . . ?
C7 N4 C10 C11 5.3(5) . . . . ?
C8 N4 C7 N3 97.6(3) . . . . ?
C8 N4 C10 N5 -0.2(3) . . . . ?
C8 N4 C10 C11 -178.1(3) . . . . ?
C9 N5 C10 N4 0.2(3) . . . . ?
C9 N5 C10 C11 178.1(3) . . . . ?
C10 N4 C7 N3 -86.3(4) . . . . ?
C10 N4 C8 C9 0.1(4) . . . . ?
C10 N5 C9 C8 -0.1(4) . . . . ?
C10 C11 C12 C13 -172.5(3) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 992036'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1127-24
_audit_creation_date             2014-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.12 svn.r2899 for OlexSys, GUI svn.r4796)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H15 Cd N11'
_chemical_formula_sum            'C13 H15 Cd N11'
_chemical_formula_weight         437.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cd C H N O S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   9.5550(10)
_cell_length_b                   9.8491(12)
_cell_length_c                   9.8850(9)
_cell_angle_alpha                72.948(10)
_cell_angle_beta                 68.962(9)
_cell_angle_gamma                86.711(10)
_cell_volume                     828.89(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1361
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.0450
_cell_measurement_theta_min      4.7100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             436
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6036
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         4.703
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9737
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1040724000
_diffrn_orient_matrix_UB_12      0.0724144000
_diffrn_orient_matrix_UB_13      -0.1640882000
_diffrn_orient_matrix_UB_21      -0.0665060000
_diffrn_orient_matrix_UB_22      0.1440018000
_diffrn_orient_matrix_UB_23      0.0124506000
_diffrn_orient_matrix_UB_31      0.1211319000
_diffrn_orient_matrix_UB_32      0.0294078000
_diffrn_orient_matrix_UB_33      0.0584147000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2797
_reflns_number_total             2949
_reflns_odcompleteness_completeness 36.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2949
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.052
_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)+(0.0281P)²+0.7373P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0594
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.044) H3(0.049) H4(0.051) H5(0.044) H7A(0.039) H7B(0.039)
 H8(0.059) H9(0.056) H11A(0.063) H11B(0.063) H12A(0.106) H12B(0.106)
 H13A(0.152) H13B(0.152) H13C(0.152)
 Fixed X: N10(0.5) N12(0) H2(0.1745) H3(0.2595) H4(0.5034) H5(0.6743)
 H7A(0.8133) H7B(0.7689) H8(0.8499) H9(0.8643) H11A(0.637) H11B(0.6444)
 H12A(0.8734) H12B(0.8963) H13A(0.8301) H13B(0.7361) H13C(0.6674)
 Fixed Y: N10(0) N12(0) H2(0.0882) H3(0.0978) H4(0.1706) H5(0.2383)
 H7A(0.2212) H7B(0.2427) H8(0.4434) H9(0.6969) H11A(0.4078) H11B(0.5708)
 H12A(0.3868) H12B(0.5523) H13A(0.4192) H13B(0.5525) H13C(0.3998)
 Fixed Z: N10(0.5) N12(0.5) H2(1.0867) H3(1.274) H4(1.2198) H5(0.9739)
 H7A(0.6828) H7B(0.5401) H8(0.7572) H9(0.6332) H11A(0.4116) H11B(0.3285)
 H12A(0.2582) H12B(0.184) H13A(0.0372) H13B(0.057) H13C(0.159)
;
_atom_sites_solution_hydrogens   geom
_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 0.18203(2) 0.11518(2) 0.68446(2) 0.02705(8) Uani 1 1 d . . . . .
N1 N 0.7929(3) 0.6517(3) 0.4774(3) 0.0321(5) Uani 1 1 d . . . . .
N2 N 0.7755(3) 0.4220(3) 0.5920(3) 0.0309(5) Uani 1 1 d . . . . .
N3 N 0.5922(3) 0.2259(2) 0.7300(3) 0.0277(5) Uani 1 1 d . . . . .
N4 N 0.4942(3) 0.2014(3) 0.6699(3) 0.0315(5) Uani 1 1 d . . . . .
N5 N 0.3646(3) 0.1604(3) 0.7790(3) 0.0322(5) Uani 1 1 d . . . . .
N6 N -0.0233(3) 0.1937(3) 0.8612(3) 0.0445(7) Uani 1 1 d . . . . .
N7 N -0.0692(3) 0.1475(3) 0.9943(3) 0.0322(5) Uani 1 1 d . . . . .
N8 N -0.1193(4) 0.1078(3) 1.1257(3) 0.0484(7) Uani 1 1 d . . . . .
N9 N 0.3715(3) 0.0162(4) 0.5246(3) 0.0475(7) Uani 1 1 d . . . . .
N10 N 0.5000 0.0000 0.5000 0.0365(8) Uani 1 2 d S T P . .
N11 N 0.0171(3) 0.0557(3) 0.5819(3) 0.0468(7) Uani 1 1 d . . . . .
N12 N 0.0000 0.0000 0.5000 0.0263(7) Uani 1 2 d S T P . .
C1 C 0.3771(3) 0.1568(3) 0.9144(3) 0.0297(6) Uani 1 1 d . . . . .
C2 C 0.2733(3) 0.1172(3) 1.0639(3) 0.0368(7) Uani 1 1 d . . . . .
H2 H 0.1745 0.0882 1.0867 0.044 Uiso 1 1 calc R . . . .
C3 C 0.3250(4) 0.1237(4) 1.1736(3) 0.0405(7) Uani 1 1 d . . . . .
H3 H 0.2595 0.0978 1.2740 0.049 Uiso 1 1 calc R . . . .
C4 C 0.4737(4) 0.1682(4) 1.1406(4) 0.0427(8) Uani 1 1 d . . . . .
H4 H 0.5034 0.1706 1.2198 0.051 Uiso 1 1 calc R . . . .
C5 C 0.5761(3) 0.2079(3) 0.9958(3) 0.0364(7) Uani 1 1 d . . . . .
H5 H 0.6743 0.2383 0.9739 0.044 Uiso 1 1 calc R . . . .
C6 C 0.5241(3) 0.2001(3) 0.8827(3) 0.0275(6) Uani 1 1 d . . . . .
C7 C 0.7468(3) 0.2701(3) 0.6319(3) 0.0325(6) Uani 1 1 d . . . . .
H7A H 0.8133 0.2212 0.6828 0.039 Uiso 1 1 calc R . . . .
H7B H 0.7689 0.2427 0.5401 0.039 Uiso 1 1 calc R . . . .
C8 C 0.8261(4) 0.4873(4) 0.6717(4) 0.0488(9) Uani 1 1 d . . . . .
H8 H 0.8499 0.4434 0.7572 0.059 Uiso 1 1 calc R . . . .
C9 C 0.8345(4) 0.6267(4) 0.6020(4) 0.0469(8) Uani 1 1 d . . . . .
H9 H 0.8643 0.6969 0.6332 0.056 Uiso 1 1 calc R . . . .
C10 C 0.7587(3) 0.5251(3) 0.4739(3) 0.0336(6) Uani 1 1 d . U . . .
C11 C 0.7030(5) 0.4931(4) 0.3614(4) 0.0528(9) Uani 1 1 d . . . . .
H11A H 0.6370 0.4078 0.4116 0.063 Uiso 1 1 calc R . . . .
H11B H 0.6444 0.5708 0.3285 0.063 Uiso 1 1 calc R . . . .
C12 C 0.8230(6) 0.4725(7) 0.2283(6) 0.0887(16) Uani 1 1 d . . . . .
H12A H 0.8734 0.3868 0.2582 0.106 Uiso 1 1 calc R . . . .
H12B H 0.8963 0.5523 0.1840 0.106 Uiso 1 1 calc R . . . .
C13 C 0.7579(8) 0.4598(6) 0.1090(6) 0.101(2) Uani 1 1 d . . . . .
H13A H 0.8301 0.4192 0.0372 0.152 Uiso 1 1 calc GR . . . .
H13B H 0.7361 0.5525 0.0570 0.152 Uiso 1 1 calc GR . . . .
H13C H 0.6674 0.3998 0.1590 0.152 Uiso 1 1 calc GR . . . .


_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 N1 2.350(2) 2_666 ?
Cd1 N5 2.370(2) . ?
Cd1 N6 2.378(3) . ?
Cd1 N8 2.373(3) 2_557 ?
Cd1 N9 2.317(3) . ?
Cd1 N11 2.336(3) . ?
N1 Cd1 2.350(2) 2_666 ?
N1 C9 1.378(4) . ?
N1 C10 1.320(4) . ?
N2 C7 1.446(4) . ?
N2 C8 1.369(4) . ?
N2 C10 1.357(4) . ?
N3 N4 1.341(3) . ?
N3 C6 1.362(3) . ?
N3 C7 1.452(3) . ?
N4 N5 1.304(3) . ?
N5 C1 1.376(4) . ?
N6 N7 1.178(4) . ?
N7 N8 1.160(4) . ?
N8 Cd1 2.373(3) 2_557 ?
N9 N10 1.174(3) . ?
N10 N9 1.174(3) 2_656 ?
N11 N12 1.161(3) . ?
N12 N11 1.161(3) 2_556 ?
C1 C2 1.405(4) . ?
C1 C6 1.388(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.404(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.336(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.507(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.461(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.554(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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
N1 Cd1 N5 93.31(8) 2_666 . ?
N1 Cd1 N6 86.38(9) 2_666 . ?
N1 Cd1 N8 170.41(10) 2_666 2_557 ?
N5 Cd1 N6 95.51(10) . . ?
N5 Cd1 N8 88.85(10) . 2_557 ?
N8 Cd1 N6 84.11(10) 2_557 . ?
N9 Cd1 N1 98.80(10) . 2_666 ?
N9 Cd1 N5 86.45(9) . . ?
N9 Cd1 N6 174.36(11) . . ?
N9 Cd1 N8 90.65(11) . 2_557 ?
N9 Cd1 N11 88.47(10) . . ?
N11 Cd1 N1 89.00(10) . 2_666 ?
N11 Cd1 N5 174.69(9) . . ?
N11 Cd1 N6 89.41(10) . . ?
N11 Cd1 N8 89.66(11) . 2_557 ?
C9 N1 Cd1 119.0(2) . 2_666 ?
C10 N1 Cd1 135.1(2) . 2_666 ?
C10 N1 C9 105.5(3) . . ?
C8 N2 C7 124.3(3) . . ?
C10 N2 C7 128.3(3) . . ?
C10 N2 C8 107.4(3) . . ?
N4 N3 C6 110.3(2) . . ?
N4 N3 C7 119.3(2) . . ?
C6 N3 C7 130.4(2) . . ?
N5 N4 N3 108.3(2) . . ?
N4 N5 Cd1 111.10(17) . . ?
N4 N5 C1 109.3(2) . . ?
C1 N5 Cd1 139.64(19) . . ?
N7 N6 Cd1 127.4(2) . . ?
N8 N7 N6 176.5(3) . . ?
N7 N8 Cd1 136.7(3) . 2_557 ?
N10 N9 Cd1 136.28(19) . . ?
N9 N10 N9 180.0 . 2_656 ?
N12 N11 Cd1 147.0(2) . . ?
N11 N12 N11 180.0 . 2_556 ?
N5 C1 C2 131.9(3) . . ?
N5 C1 C6 107.2(2) . . ?
C6 C1 C2 120.9(3) . . ?
C1 C2 H2 121.8 . . ?
C3 C2 C1 116.5(3) . . ?
C3 C2 H2 121.8 . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.3(3) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 122.1 . . ?
C4 C5 C6 115.9(3) . . ?
C6 C5 H5 122.1 . . ?
N3 C6 C1 104.9(2) . . ?
N3 C6 C5 132.7(3) . . ?
C1 C6 C5 122.3(3) . . ?
N2 C7 N3 112.1(2) . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
N3 C7 H7A 109.2 . . ?
N3 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N2 C8 H8 126.9 . . ?
C9 C8 N2 106.2(3) . . ?
C9 C8 H8 126.9 . . ?
N1 C9 H9 124.8 . . ?
C8 C9 N1 110.4(3) . . ?
C8 C9 H9 124.8 . . ?
N1 C10 N2 110.5(3) . . ?
N1 C10 C11 127.0(3) . . ?
N2 C10 C11 122.5(3) . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.7(4) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C11 C12 C13 110.4(5) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N1 C9 C8 -174.0(3) 2_666 . . . ?
Cd1 N1 C10 N2 173.6(2) 2_666 . . . ?
Cd1 N1 C10 C11 -8.5(5) 2_666 . . . ?
Cd1 N5 C1 C2 1.7(5) . . . . ?
Cd1 N5 C1 C6 -179.5(2) . . . . ?
N1 C10 C11 C12 90.1(5) . . . . ?
N2 C8 C9 N1 -1.1(4) . . . . ?
N2 C10 C11 C12 -92.2(5) . . . . ?
N3 N4 N5 Cd1 179.70(16) . . . . ?
N3 N4 N5 C1 -0.3(3) . . . . ?
N4 N3 C6 C1 0.4(3) . . . . ?
N4 N3 C6 C5 179.3(3) . . . . ?
N4 N3 C7 N2 99.9(3) . . . . ?
N4 N5 C1 C2 -178.2(3) . . . . ?
N4 N5 C1 C6 0.6(3) . . . . ?
N5 C1 C2 C3 178.6(3) . . . . ?
N5 C1 C6 N3 -0.6(3) . . . . ?
N5 C1 C6 C5 -179.6(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C1 C6 N3 178.4(3) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 N3 -177.7(3) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C6 N3 N4 N5 0.0(3) . . . . ?
C6 N3 C7 N2 -81.8(4) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C7 N2 C8 C9 -178.4(3) . . . . ?
C7 N2 C10 N1 178.5(3) . . . . ?
C7 N2 C10 C11 0.5(5) . . . . ?
C7 N3 N4 N5 178.6(2) . . . . ?
C7 N3 C6 C1 -178.1(3) . . . . ?
C7 N3 C6 C5 0.8(5) . . . . ?
C8 N2 C7 N3 91.5(4) . . . . ?
C8 N2 C10 N1 -1.4(4) . . . . ?
C8 N2 C10 C11 -179.4(3) . . . . ?
C9 N1 C10 N2 0.7(4) . . . . ?
C9 N1 C10 C11 178.6(3) . . . . ?
C10 N1 C9 C8 0.3(4) . . . . ?
C10 N2 C7 N3 -88.3(4) . . . . ?
C10 N2 C8 C9 1.5(4) . . . . ?
C10 C11 C12 C13 -172.6(4) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 992037'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_20140813-2
_audit_creation_date             2014-08-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H30 Cd N12 O6, C H4 O'
_chemical_formula_sum            'C27 H34 Cd N12 O7'
_chemical_formula_weight         751.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cd C H N O'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.5918(9)
_cell_length_b                   13.5595(5)
_cell_length_c                   18.1128(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.582(3)
_cell_angle_gamma                90
_cell_volume                     6510.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4553
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6360
_cell_measurement_theta_min      3.6690
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15424
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.866
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9737
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   37.00   1.0000    4.6200
omega____ theta____ kappa____ phi______ frames
    -       18.8263  -37.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega   40.00   84.00   1.0000    4.6200
omega____ theta____ kappa____ phi______ frames
    -       18.8263  178.0000   90.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00   -9.00   1.0000    4.6200
omega____ theta____ kappa____ phi______ frames
    -       18.8263  -71.0000  174.0000 42

#__ type_ start__ end____ width___ exp.time_
  4 omega    6.00   44.00   1.0000    4.6200
omega____ theta____ kappa____ phi______ frames
    -       18.8263  -71.0000  174.0000 38

#__ type_ start__ end____ width___ exp.time_
  5 omega   57.00   96.00   1.0000    4.6200
omega____ theta____ kappa____ phi______ frames
    -       18.8263 -178.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
  6 omega  -46.00   28.00   1.0000    4.6200
omega____ theta____ kappa____ phi______ frames
    -       18.8263  -81.0000   74.8615 74
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0105514000
_diffrn_orient_matrix_UB_12      0.0410943000
_diffrn_orient_matrix_UB_13      0.0174713000
_diffrn_orient_matrix_UB_21      -0.0186394000
_diffrn_orient_matrix_UB_22      0.0043622000
_diffrn_orient_matrix_UB_23      -0.0301314000
_diffrn_orient_matrix_UB_31      -0.0160347000
_diffrn_orient_matrix_UB_32      -0.0320631000
_diffrn_orient_matrix_UB_33      0.0181997000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4510
_reflns_number_total             5952
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5952
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.096
_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)+(0.0444P)²+8.9585P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1193
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O7-C27
 1.43 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C25)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C12(H12A,H12B), C20(H20A,H20B), C24(H24A,H24B),
 C25(H25A,H25B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16),
 C17(H17), C21(H21), C22(H22)
4.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
4.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens   geom
_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 0.33273(2) 0.98642(2) 0.42151(2) 0.03643(13) Uani 1 1 d . . . . .
O1 O 0.24765(12) 0.9116(3) 0.43149(18) 0.0547(9) Uani 1 1 d . . . . .
O2 O 0.17960(12) 0.9880(3) 0.3903(2) 0.0720(12) Uani 1 1 d . . . . .
O3 O 0.25232(11) 1.0396(2) 0.36238(19) 0.0510(8) Uani 1 1 d . . . . .
O4 O 0.36089(14) 1.1094(3) 0.3351(2) 0.0732(11) Uani 1 1 d . . . . .
O5 O 0.42120(14) 1.0376(3) 0.3973(2) 0.0784(12) Uani 1 1 d . . . . .
O6 O 0.43794(15) 1.1444(3) 0.3154(2) 0.0842(13) Uani 1 1 d . . . . .
N1 N 0.22577(14) 0.9791(3) 0.3943(2) 0.0457(10) Uani 1 1 d . . . . .
N2 N 0.40779(17) 1.0984(3) 0.3481(2) 0.0549(11) Uani 1 1 d . . . . .
N3 N 0.33836(13) 0.8733(3) 0.32477(19) 0.0395(9) Uani 1 1 d . . . . .
N4 N 0.30026(13) 0.8675(3) 0.27385(18) 0.0394(9) Uani 1 1 d . . . . .
N5 N 0.30982(12) 0.7931(3) 0.22801(18) 0.0350(8) Uani 1 1 d . . . . .
N7 N 0.31545(12) 0.8912(3) 0.00342(19) 0.0376(8) Uani 1 1 d . . . . .
N8 N 0.36605(13) 0.8724(3) 0.50402(19) 0.0399(9) Uani 1 1 d . . . . .
N9 N 0.40984(13) 0.7869(3) 0.5890(2) 0.0427(9) Uani 1 1 d . . . . .
N10 N 0.47487(14) 0.6704(3) 0.6297(2) 0.0475(10) Uani 1 1 d . . . . .
N11 N 0.46746(15) 0.5870(3) 0.6697(2) 0.0600(12) Uani 1 1 d . . . . .
N12 N 0.49651(17) 0.5184(4) 0.6480(3) 0.0653(13) Uani 1 1 d . . . . .
N16 N 0.29207(12) 0.8016(2) 0.09571(17) 0.0332(8) Uani 1 1 d . . . . .
C1 C 0.37357(15) 0.8018(3) 0.3107(2) 0.0357(10) Uani 1 1 d . . . . .
C2 C 0.41966(16) 0.7782(4) 0.3479(3) 0.0447(11) Uani 1 1 d . . . . .
H2 H 0.4324 0.8132 0.3894 0.054 Uiso 1 1 calc R . . . .
C3 C 0.44543(18) 0.7012(4) 0.3206(3) 0.0539(13) Uani 1 1 d . . . . .
H3 H 0.4766 0.6839 0.3441 0.065 Uiso 1 1 calc R . . . .
C4 C 0.42653(17) 0.6470(4) 0.2581(3) 0.0530(13) Uani 1 1 d . . . . .
H4 H 0.4454 0.5948 0.2417 0.064 Uiso 1 1 calc R . . . .
C5 C 0.38108(16) 0.6691(3) 0.2209(2) 0.0436(11) Uani 1 1 d . . . . .
H5 H 0.3682 0.6333 0.1799 0.052 Uiso 1 1 calc R . . . .
C6 C 0.35523(15) 0.7493(3) 0.2488(2) 0.0337(9) Uani 1 1 d . . . . .
C7 C 0.27332(15) 0.7717(3) 0.1657(2) 0.0390(10) Uani 1 1 d . . . . .
H7A H 0.2662 0.7016 0.1644 0.047 Uiso 1 1 calc R . . . .
H7B H 0.2421 0.8063 0.1724 0.047 Uiso 1 1 calc R . . . .
C8 C 0.30989(16) 0.7379(3) 0.0453(2) 0.0414(11) Uani 1 1 d . . . . .
H8 H 0.3117 0.6696 0.0493 0.050 Uiso 1 1 calc R . . . .
C9 C 0.32424(16) 0.7928(3) -0.0109(2) 0.0411(11) Uani 1 1 d . . . . .
H9 H 0.3379 0.7685 -0.0529 0.049 Uiso 1 1 calc R . . . .
C10 C 0.29572(15) 0.8944(3) 0.0683(2) 0.0357(10) Uani 1 1 d . . . . .
C11 C 0.2798(2) 0.9853(4) 0.1066(3) 0.0588(14) Uani 1 1 d . . . . .
H11A H 0.2907 0.9803 0.1589 0.071 Uiso 1 1 calc R . . . .
H11B H 0.2968 1.0416 0.0869 0.071 Uiso 1 1 calc R . . . .
C12 C 0.2247(3) 1.0031(5) 0.0986(4) 0.084(2) Uani 1 1 d . . . . .
H12A H 0.2070 0.9465 0.1166 0.101 Uiso 1 1 calc R . . . .
H12B H 0.2135 1.0130 0.0469 0.101 Uiso 1 1 calc R . . . .
C13 C 0.2129(3) 1.0971(6) 0.1446(5) 0.138(3) Uani 1 1 d . U . . .
H13A H 0.2346 1.1501 0.1321 0.207 Uiso 1 1 calc GR . . . .
H13B H 0.2184 1.0828 0.1965 0.207 Uiso 1 1 calc GR . . . .
H13C H 0.1783 1.1161 0.1332 0.207 Uiso 1 1 calc GR . . . .
C14 C 0.52871(19) 0.7115(4) 0.5255(3) 0.0627(15) Uani 1 1 d . . . . .
H14 H 0.5189 0.7767 0.5179 0.075 Uiso 1 1 calc R . . . .
C15 C 0.5626(2) 0.6677(5) 0.4841(3) 0.0746(18) Uani 1 1 d . . . . .
H15 H 0.5756 0.7034 0.4461 0.089 Uiso 1 1 calc R . . . .
C16 C 0.5787(2) 0.5693(6) 0.4970(3) 0.0727(17) Uani 1 1 d . . . . .
H16 H 0.6030 0.5428 0.4686 0.087 Uiso 1 1 calc R . . . .
C17 C 0.5596(2) 0.5128(5) 0.5498(3) 0.0673(16) Uani 1 1 d . . . . .
H17 H 0.5698 0.4478 0.5575 0.081 Uiso 1 1 calc R . . . .
C18 C 0.52385(17) 0.5564(4) 0.5921(3) 0.0529(13) Uani 1 1 d . . . . .
C19 C 0.50954(16) 0.6539(4) 0.5797(3) 0.0469(12) Uani 1 1 d . . . . .
C20 C 0.44848(18) 0.7594(4) 0.6478(3) 0.0540(13) Uani 1 1 d . . . . .
H20A H 0.4725 0.8129 0.6555 0.065 Uiso 1 1 calc R . . . .
H20B H 0.4326 0.7494 0.6936 0.065 Uiso 1 1 calc R . . . .
C21 C 0.36946(17) 0.7299(4) 0.5645(3) 0.0528(13) Uani 1 1 d . . . . .
H21 H 0.3620 0.6669 0.5808 0.063 Uiso 1 1 calc R . . . .
C22 C 0.34290(17) 0.7822(4) 0.5126(3) 0.0485(12) Uani 1 1 d . . . . .
H22 H 0.3134 0.7612 0.4863 0.058 Uiso 1 1 calc R . . . .
C23 C 0.40638(16) 0.8733(3) 0.5520(2) 0.0385(10) Uani 1 1 d . . . . .
C24 C 0.4408(2) 0.9589(4) 0.5669(3) 0.0659(16) Uani 1 1 d . . . . .
H24A H 0.4377 1.0037 0.5250 0.079 Uiso 1 1 calc R . . . .
H24B H 0.4754 0.9358 0.5728 0.079 Uiso 1 1 calc R . . . .
C25 C 0.4275(2) 1.0171(5) 0.6412(4) 0.088(2) Uani 1 1 d . U . . .
H25A H 0.3928 1.0398 0.6350 0.106 Uiso 1 1 calc R . . . .
H25B H 0.4303 0.9717 0.6827 0.106 Uiso 1 1 calc R . . . .
C26 C 0.4588(3) 1.0975(7) 0.6575(5) 0.146(4) Uani 1 1 d . . . . .
H26A H 0.4597 1.1384 0.6144 0.219 Uiso 1 1 calc GR . . . .
H26B H 0.4923 1.0746 0.6724 0.219 Uiso 1 1 calc GR . . . .
H26C H 0.4462 1.1350 0.6970 0.219 Uiso 1 1 calc GR . . . .
O7 O 0.1611(3) 0.8106(7) 0.2050(6) 0.219(4) Uani 1 1 d D U . . .
H7 H 0.1598 0.8048 0.1599 0.329 Uiso 1 1 calc GR . . . .
C27 C 0.1358(4) 0.8847(8) 0.2215(6) 0.173(4) Uani 1 1 d D U . . .
H27A H 0.1354 0.9322 0.1822 0.260 Uiso 1 1 calc GR . . . .
H27B H 0.1507 0.9136 0.2664 0.260 Uiso 1 1 calc GR . . . .
H27C H 0.1018 0.8648 0.2285 0.260 Uiso 1 1 calc GR . . . .


_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 2.499(3) . ?
Cd1 O3 2.424(3) . ?
Cd1 O4 2.445(4) . ?
Cd1 O5 2.525(4) . ?
Cd1 N3 2.343(3) . ?
Cd1 N7 2.297(3) 6_576 ?
Cd1 N8 2.280(3) . ?
O1 N1 1.252(5) . ?
O2 N1 1.230(5) . ?
O3 N1 1.254(5) . ?
O4 N2 1.260(5) . ?
O5 N2 1.244(5) . ?
O6 N2 1.208(5) . ?
N3 N4 1.317(4) . ?
N3 C1 1.386(5) . ?
N4 N5 1.344(4) . ?
N5 C6 1.371(5) . ?
N5 C7 1.457(5) . ?
N7 Cd1 2.297(3) 6_575 ?
N7 C9 1.382(5) . ?
N7 C10 1.326(5) . ?
N8 C22 1.384(6) . ?
N8 C23 1.325(5) . ?
N9 C20 1.467(5) . ?
N9 C21 1.368(6) . ?
N9 C23 1.349(5) . ?
N10 N11 1.366(5) . ?
N10 C19 1.362(6) . ?
N10 C20 1.446(6) . ?
N11 N12 1.289(6) . ?
N12 C18 1.391(7) . ?
N16 C7 1.457(5) . ?
N16 C8 1.369(5) . ?
N16 C10 1.359(5) . ?
C1 C2 1.388(6) . ?
C1 C6 1.384(5) . ?
C2 C3 1.362(6) . ?
C3 C4 1.409(6) . ?
C4 C5 1.369(6) . ?
C5 C6 1.402(6) . ?
C8 C9 1.341(6) . ?
C10 C11 1.491(6) . ?
C11 C12 1.482(8) . ?
C12 C13 1.568(9) . ?
C14 C15 1.355(8) . ?
C14 C19 1.383(7) . ?
C15 C16 1.415(9) . ?
C16 C17 1.355(8) . ?
C17 C18 1.400(7) . ?
C18 C19 1.388(7) . ?
C21 C22 1.334(6) . ?
C23 C24 1.490(7) . ?
C24 C25 1.625(9) . ?
C25 C26 1.389(9) . ?
O7 C27 1.258(9) . ?

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 O5 170.30(13) . . ?
O3 Cd1 O1 51.75(11) . . ?
O3 Cd1 O4 79.55(12) . . ?
O3 Cd1 O5 130.00(12) . . ?
O4 Cd1 O1 130.42(12) . . ?
O4 Cd1 O5 50.50(12) . . ?
N3 Cd1 O1 84.29(12) . . ?
N3 Cd1 O3 88.34(12) . . ?
N3 Cd1 O4 85.79(14) . . ?
N3 Cd1 O5 86.22(13) . . ?
N7 Cd1 O1 91.01(12) 6_576 . ?
N7 Cd1 O3 81.69(11) 6_576 . ?
N7 Cd1 O4 90.46(14) 6_576 . ?
N7 Cd1 O5 98.67(13) 6_576 . ?
N7 Cd1 N3 169.84(12) 6_576 . ?
N8 Cd1 O1 89.07(12) . . ?
N8 Cd1 O3 140.75(12) . . ?
N8 Cd1 O4 139.41(13) . . ?
N8 Cd1 O5 88.97(13) . . ?
N8 Cd1 N3 90.09(13) . . ?
N8 Cd1 N7 98.86(12) . 6_576 ?
N1 O1 Cd1 92.8(3) . . ?
N1 O3 Cd1 96.4(2) . . ?
N2 O4 Cd1 98.5(3) . . ?
N2 O5 Cd1 95.1(3) . . ?
O1 N1 O3 118.2(4) . . ?
O2 N1 O1 121.5(4) . . ?
O2 N1 O3 120.3(4) . . ?
O5 N2 O4 115.8(4) . . ?
O6 N2 O4 122.2(5) . . ?
O6 N2 O5 122.0(5) . . ?
N4 N3 Cd1 118.1(3) . . ?
N4 N3 C1 108.9(3) . . ?
C1 N3 Cd1 132.9(3) . . ?
N3 N4 N5 107.7(3) . . ?
N4 N5 C6 111.2(3) . . ?
N4 N5 C7 118.7(3) . . ?
C6 N5 C7 130.1(4) . . ?
C9 N7 Cd1 122.0(3) . 6_575 ?
C10 N7 Cd1 131.5(3) . 6_575 ?
C10 N7 C9 106.5(4) . . ?
C22 N8 Cd1 121.3(3) . . ?
C23 N8 Cd1 132.5(3) . . ?
C23 N8 C22 106.2(4) . . ?
C21 N9 C20 125.3(4) . . ?
C23 N9 C20 126.7(4) . . ?
C23 N9 C21 108.0(4) . . ?
N11 N10 C20 118.6(4) . . ?
C19 N10 N11 110.5(4) . . ?
C19 N10 C20 130.9(4) . . ?
N12 N11 N10 108.7(4) . . ?
N11 N12 C18 108.4(4) . . ?
C8 N16 C7 124.5(4) . . ?
C10 N16 C7 127.9(4) . . ?
C10 N16 C8 107.6(3) . . ?
N3 C1 C2 131.0(4) . . ?
C6 C1 N3 108.0(4) . . ?
C6 C1 C2 121.0(4) . . ?
C3 C2 C1 116.8(4) . . ?
C2 C3 C4 122.2(4) . . ?
C5 C4 C3 121.7(4) . . ?
C4 C5 C6 115.6(4) . . ?
N5 C6 C1 104.2(3) . . ?
N5 C6 C5 133.1(4) . . ?
C1 C6 C5 122.6(4) . . ?
N16 C7 N5 111.4(3) . . ?
C9 C8 N16 106.9(4) . . ?
C8 C9 N7 109.3(4) . . ?
N7 C10 N16 109.7(4) . . ?
N7 C10 C11 125.9(4) . . ?
N16 C10 C11 124.4(4) . . ?
C12 C11 C10 113.8(5) . . ?
C11 C12 C13 108.6(6) . . ?
C15 C14 C19 116.4(6) . . ?
C14 C15 C16 121.8(6) . . ?
C17 C16 C15 121.7(6) . . ?
C16 C17 C18 117.2(6) . . ?
N12 C18 C17 131.3(5) . . ?
C19 C18 N12 108.5(5) . . ?
C19 C18 C17 120.2(5) . . ?
N10 C19 C14 133.4(5) . . ?
N10 C19 C18 103.9(4) . . ?
C14 C19 C18 122.7(5) . . ?
N10 C20 N9 111.8(4) . . ?
C22 C21 N9 106.6(4) . . ?
C21 C22 N8 109.5(4) . . ?
N8 C23 N9 109.7(4) . . ?
N8 C23 C24 125.4(4) . . ?
N9 C23 C24 124.7(4) . . ?
C23 C24 C25 110.9(5) . . ?
C26 C25 C24 113.0(7) . . ?

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 N1 O2 -168.8(4) . . . . ?
Cd1 O1 N1 O3 9.5(4) . . . . ?
Cd1 O3 N1 O1 -9.8(4) . . . . ?
Cd1 O3 N1 O2 168.5(4) . . . . ?
Cd1 O4 N2 O5 -2.4(5) . . . . ?
Cd1 O4 N2 O6 178.3(4) . . . . ?
Cd1 O5 N2 O4 2.3(4) . . . . ?
Cd1 O5 N2 O6 -178.4(4) . . . . ?
Cd1 N3 N4 N5 -175.0(2) . . . . ?
Cd1 N3 C1 C2 -5.1(7) . . . . ?
Cd1 N3 C1 C6 174.0(3) . . . . ?
Cd1 N7 C9 C8 -178.9(3) 6_575 . . . ?
Cd1 N7 C10 N16 179.0(2) 6_575 . . . ?
Cd1 N7 C10 C11 -1.2(6) 6_575 . . . ?
Cd1 N8 C22 C21 -179.3(3) . . . . ?
Cd1 N8 C23 N9 179.6(3) . . . . ?
Cd1 N8 C23 C24 3.6(7) . . . . ?
N3 N4 N5 C6 -0.4(4) . . . . ?
N3 N4 N5 C7 -179.3(3) . . . . ?
N3 C1 C2 C3 178.7(5) . . . . ?
N3 C1 C6 N5 0.7(4) . . . . ?
N3 C1 C6 C5 -177.9(4) . . . . ?
N4 N3 C1 C2 179.9(4) . . . . ?
N4 N3 C1 C6 -1.0(5) . . . . ?
N4 N5 C6 C1 -0.2(4) . . . . ?
N4 N5 C6 C5 178.2(4) . . . . ?
N4 N5 C7 N16 107.7(4) . . . . ?
N7 C10 C11 C12 100.9(6) . . . . ?
N8 C23 C24 C25 99.2(6) . . . . ?
N9 C21 C22 N8 -0.2(6) . . . . ?
N9 C23 C24 C25 -76.2(6) . . . . ?
N10 N11 N12 C18 -0.3(6) . . . . ?
N11 N10 C19 C14 177.4(5) . . . . ?
N11 N10 C19 C18 -1.2(5) . . . . ?
N11 N10 C20 N9 -111.2(4) . . . . ?
N11 N12 C18 C17 -179.0(5) . . . . ?
N11 N12 C18 C19 -0.5(6) . . . . ?
N12 C18 C19 N10 1.1(5) . . . . ?
N12 C18 C19 C14 -177.7(4) . . . . ?
N16 C8 C9 N7 -0.2(5) . . . . ?
N16 C10 C11 C12 -79.3(6) . . . . ?
C1 N3 N4 N5 0.8(4) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C2 C1 C6 N5 179.9(4) . . . . ?
C2 C1 C6 C5 1.3(7) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C4 C5 C6 N5 -179.6(4) . . . . ?
C4 C5 C6 C1 -1.4(6) . . . . ?
C6 N5 C7 N16 -71.1(5) . . . . ?
C6 C1 C2 C3 -0.3(7) . . . . ?
C7 N5 C6 C1 178.6(4) . . . . ?
C7 N5 C6 C5 -3.0(7) . . . . ?
C7 N16 C8 C9 -179.1(3) . . . . ?
C7 N16 C10 N7 179.0(3) . . . . ?
C7 N16 C10 C11 -0.8(7) . . . . ?
C8 N16 C7 N5 104.3(4) . . . . ?
C8 N16 C10 N7 -0.5(4) . . . . ?
C8 N16 C10 C11 179.6(4) . . . . ?
C9 N7 C10 N16 0.4(4) . . . . ?
C9 N7 C10 C11 -179.8(4) . . . . ?
C10 N7 C9 C8 -0.1(5) . . . . ?
C10 N16 C7 N5 -75.1(5) . . . . ?
C10 N16 C8 C9 0.4(5) . . . . ?
C10 C11 C12 C13 177.1(5) . . . . ?
C14 C15 C16 C17 2.5(9) . . . . ?
C15 C14 C19 N10 -178.2(5) . . . . ?
C15 C14 C19 C18 0.2(7) . . . . ?
C15 C16 C17 C18 -1.2(9) . . . . ?
C16 C17 C18 N12 177.9(5) . . . . ?
C16 C17 C18 C19 -0.4(8) . . . . ?
C17 C18 C19 N10 179.8(4) . . . . ?
C17 C18 C19 C14 1.0(8) . . . . ?
C19 N10 N11 N12 1.0(5) . . . . ?
C19 N10 C20 N9 72.4(6) . . . . ?
C19 C14 C15 C16 -1.9(8) . . . . ?
C20 N9 C21 C22 178.3(4) . . . . ?
C20 N9 C23 N8 -178.6(4) . . . . ?
C20 N9 C23 C24 -2.6(7) . . . . ?
C20 N10 N11 N12 -176.1(4) . . . . ?
C20 N10 C19 C14 -6.0(8) . . . . ?
C20 N10 C19 C18 175.4(5) . . . . ?
C21 N9 C20 N10 60.1(6) . . . . ?
C21 N9 C23 N8 -1.3(5) . . . . ?
C21 N9 C23 C24 174.8(5) . . . . ?
C22 N8 C23 N9 1.1(5) . . . . ?
C22 N8 C23 C24 -174.9(5) . . . . ?
C23 N8 C22 C21 -0.6(5) . . . . ?
C23 N9 C20 N10 -122.9(5) . . . . ?
C23 N9 C21 C22 0.8(5) . . . . ?
C23 C24 C25 C26 179.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 992038'
