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

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1407811'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H23 Cd Cl2 N3 O4'
_chemical_formula_weight         636.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'Cc   '

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   14.726(7)
_cell_length_b                   10.430(5)
_cell_length_c                   17.323(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.032(7)
_cell_angle_gamma                90.00
_cell_volume                     2466.2(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1773
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      21.57

_exptl_crystal_description       Multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7553
_exptl_absorpt_correction_T_max  0.8294
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6123
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3680
_reflns_number_gt                3170
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0309P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_number_reflns         3680
_refine_ls_number_parameters     336
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.54107(2) 0.85353(4) 0.787053(19) 0.03762(12) Uani 1 1 d . . .
C1 C 0.1206(5) 1.0690(7) 0.4490(4) 0.0506(17) Uani 1 1 d U . .
H1A H 0.1138 1.0785 0.3914 0.061 Uiso 1 1 calc R . .
H1B H 0.0793 0.9982 0.4518 0.061 Uiso 1 1 calc R . .
C2 C 0.2266(5) 1.0366(6) 0.5015(4) 0.0404(15) Uani 1 1 d . . .
C3 C 0.2919(5) 1.0093(6) 0.4645(4) 0.0464(17) Uani 1 1 d . . .
H3 H 0.2700 1.0135 0.4068 0.056 Uiso 1 1 calc R . .
C4 C 0.3904(5) 0.9752(6) 0.5089(4) 0.0453(16) Uani 1 1 d . . .
H4 H 0.4320 0.9578 0.4810 0.054 Uiso 1 1 calc R . .
C5 C 0.4237(4) 0.9682(6) 0.5945(4) 0.0362(14) Uani 1 1 d . . .
C6 C 0.3586(4) 0.9884(6) 0.6368(4) 0.0356(14) Uani 1 1 d . . .
C7 C 0.2604(4) 1.0283(5) 0.5909(3) 0.0341(13) Uani 1 1 d . . .
C8 C 0.2005(4) 1.0514(6) 0.6369(4) 0.0398(15) Uani 1 1 d . . .
H8 H 0.1353 1.0747 0.6096 0.048 Uiso 1 1 calc R . .
C9 C 0.2393(5) 1.0392(6) 0.7222(4) 0.0429(15) Uani 1 1 d . . .
H9 H 0.2016 1.0589 0.7533 0.052 Uiso 1 1 calc R . .
C10 C 0.3346(4) 0.9976(6) 0.7611(4) 0.0420(16) Uani 1 1 d . . .
H10 H 0.3589 0.9886 0.8187 0.050 Uiso 1 1 calc R . .
C11 C 0.5880(4) 0.8979(6) 0.6138(4) 0.0448(16) Uani 1 1 d . . .
H11A H 0.5936 0.9558 0.5720 0.054 Uiso 1 1 calc R . .
H11B H 0.5658 0.8153 0.5879 0.054 Uiso 1 1 calc R . .
C12 C 0.6854(5) 0.8838(5) 0.6836(4) 0.0388(15) Uani 1 1 d . . .
C13 C 0.7713(5) 0.8852(6) 0.6675(5) 0.0521(18) Uani 1 1 d . . .
H13 H 0.7684 0.8968 0.6134 0.062 Uiso 1 1 calc R . .
C14 C 0.8591(6) 0.8695(8) 0.7309(5) 0.068(2) Uani 1 1 d . . .
H14 H 0.9166 0.8708 0.7205 0.082 Uiso 1 1 calc R . .
C15 C 0.8630(5) 0.8514(7) 0.8121(5) 0.061(2) Uani 1 1 d . . .
H15 H 0.9224 0.8389 0.8561 0.073 Uiso 1 1 calc R . .
C16 C 0.7758(4) 0.8526(6) 0.8250(4) 0.0420(15) Uani 1 1 d . . .
C17 C 0.7798(4) 0.8442(7) 0.9128(4) 0.0512(18) Uani 1 1 d . . .
H17A H 0.8348 0.7916 0.9461 0.061 Uiso 1 1 calc R . .
H17B H 0.7882 0.9291 0.9374 0.061 Uiso 1 1 calc R . .
C18 C 0.6727(4) 0.7870(6) 0.9846(4) 0.0369(14) Uani 1 1 d . . .
C19 C 0.7435(5) 0.8042(6) 1.0625(4) 0.0403(15) Uani 1 1 d . . .
H19 H 0.8074 0.8246 1.0687 0.048 Uiso 1 1 calc R . .
C20 C 0.7180(5) 0.7905(6) 1.1337(4) 0.0437(15) Uani 1 1 d . . .
H20 H 0.7662 0.8041 1.1861 0.052 Uiso 1 1 calc R . .
C21 C 0.6266(4) 0.7585(6) 1.1281(4) 0.0387(14) Uani 1 1 d . . .
C22 C 0.5526(4) 0.7386(6) 1.0479(4) 0.0380(14) Uani 1 1 d . . .
C23 C 0.5747(4) 0.7607(5) 0.9752(3) 0.0348(13) Uani 1 1 d . . .
C24 C 0.4546(5) 0.7021(6) 1.0323(4) 0.0451(16) Uani 1 1 d . . .
H24 H 0.4359 0.6870 1.0772 0.054 Uiso 1 1 calc R . .
C25 C 0.3871(5) 0.6885(6) 0.9537(4) 0.0492(17) Uani 1 1 d . . .
H25 H 0.3244 0.6588 0.9443 0.059 Uiso 1 1 calc R . .
C26 C 0.4149(5) 0.7206(6) 0.8875(4) 0.0462(16) Uani 1 1 d . . .
H26 H 0.3675 0.7170 0.8338 0.055 Uiso 1 1 calc R . .
C27 C 0.6013(5) 0.7389(7) 1.2043(4) 0.0512(17) Uani 1 1 d . . .
H27A H 0.5482 0.7960 1.2015 0.061 Uiso 1 1 calc R . .
H27B H 0.5792 0.6515 1.2050 0.061 Uiso 1 1 calc R . .
Cl1 Cl 0.49319(12) 0.64609(18) 0.70327(11) 0.0566(5) Uani 1 1 d . . .
Cl2 Cl 0.59397(14) 1.06646(18) 0.88340(11) 0.0614(5) Uani 1 1 d . . .
N1 N 0.3941(4) 0.9695(5) 0.7213(3) 0.0369(12) Uani 1 1 d . . .
N2 N 0.6889(3) 0.8685(4) 0.7628(3) 0.0389(12) Uani 1 1 d . . .
N3 N 0.5040(3) 0.7554(5) 0.8966(3) 0.0387(12) Uani 1 1 d . . .
O1 O 0.0872(5) 1.1829(5) 0.4747(4) 0.0799(16) Uani 1 1 d U . .
H1 H 0.1020 1.2450 0.4529 0.120 Uiso 1 1 calc R . .
O2 O 0.5192(3) 0.9477(4) 0.6465(2) 0.0421(10) Uani 1 1 d . . .
O3 O 0.6895(3) 0.7884(4) 0.9112(2) 0.0406(10) Uani 1 1 d . . .
O4 O 0.6831(4) 0.7631(6) 1.2786(3) 0.0773(16) Uani 1 1 d . . .
H4A H 0.6669 0.8118 1.3084 0.116 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.365(5) . ?
Cd1 N2 2.372(5) . ?
Cd1 N3 2.392(5) . ?
Cd1 O3 2.518(4) . ?
Cd1 O2 2.531(4) . ?
Cd1 Cl1 2.553(2) . ?
Cd1 Cl2 2.711(2) . ?
C1 O1 1.419(8) . ?
C1 C2 1.520(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.371(8) . ?
C2 C7 1.441(8) . ?
C3 C4 1.408(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(8) . ?
C4 H4 0.9300 . ?
C5 O2 1.374(7) . ?
C5 C6 1.424(8) . ?
C6 N1 1.371(7) . ?
C6 C7 1.425(8) . ?
C7 C8 1.414(8) . ?
C8 C9 1.376(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(8) . ?
C9 H9 0.9300 . ?
C10 N1 1.336(7) . ?
C10 H10 0.9300 . ?
C11 O2 1.430(7) . ?
C11 C12 1.496(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.363(7) . ?
C12 C13 1.394(8) . ?
C13 C14 1.357(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.398(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(9) . ?
C15 H15 0.9300 . ?
C16 N2 1.338(8) . ?
C16 C17 1.502(8) . ?
C17 O3 1.441(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.373(8) . ?
C18 O3 1.384(6) . ?
C18 C23 1.416(8) . ?
C19 C20 1.424(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.356(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.424(8) . ?
C21 C27 1.513(8) . ?
C22 C24 1.417(8) . ?
C22 C23 1.433(7) . ?
C23 N3 1.371(7) . ?
C24 C25 1.359(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(8) . ?
C25 H25 0.9300 . ?
C26 N3 1.313(7) . ?
C26 H26 0.9300 . ?
C27 O4 1.416(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
O1 H1 0.8200 . ?
O4 H4A 0.8200 . ?

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 N2 128.00(17) . . ?
N1 Cd1 N3 99.26(16) . . ?
N2 Cd1 N3 131.80(17) . . ?
N1 Cd1 O3 153.35(15) . . ?
N2 Cd1 O3 66.96(15) . . ?
N3 Cd1 O3 65.83(14) . . ?
N1 Cd1 O2 64.86(14) . . ?
N2 Cd1 O2 66.29(15) . . ?
N3 Cd1 O2 160.79(14) . . ?
O3 Cd1 O2 133.04(13) . . ?
N1 Cd1 Cl1 98.74(13) . . ?
N2 Cd1 Cl1 91.79(12) . . ?
N3 Cd1 Cl1 89.53(13) . . ?
O3 Cd1 Cl1 102.90(11) . . ?
O2 Cd1 Cl1 82.74(11) . . ?
N1 Cd1 Cl2 82.95(13) . . ?
N2 Cd1 Cl2 89.09(13) . . ?
N3 Cd1 Cl2 87.75(13) . . ?
O3 Cd1 Cl2 74.81(11) . . ?
O2 Cd1 Cl2 100.24(11) . . ?
Cl1 Cd1 Cl2 177.00(6) . . ?
O1 C1 C2 113.4(6) . . ?
O1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
O1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C7 117.9(6) . . ?
C3 C2 C1 120.7(6) . . ?
C7 C2 C1 121.3(5) . . ?
C2 C3 C4 123.9(6) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 118.6(6) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
O2 C5 C4 125.3(5) . . ?
O2 C5 C6 114.0(5) . . ?
C4 C5 C6 120.6(6) . . ?
N1 C6 C5 117.8(5) . . ?
N1 C6 C7 122.6(5) . . ?
C5 C6 C7 119.6(5) . . ?
C8 C7 C6 116.9(5) . . ?
C8 C7 C2 123.9(5) . . ?
C6 C7 C2 119.2(5) . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.4(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N1 C10 C9 124.1(5) . . ?
N1 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
O2 C11 C12 108.8(5) . . ?
O2 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
O2 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N2 C12 C13 120.6(6) . . ?
N2 C12 C11 119.1(5) . . ?
C13 C12 C11 120.3(6) . . ?
C14 C13 C12 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 119.8(6) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 118.1(7) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
N2 C16 C15 122.4(6) . . ?
N2 C16 C17 119.0(5) . . ?
C15 C16 C17 118.5(6) . . ?
O3 C17 C16 108.6(5) . . ?
O3 C17 H17A 110.0 . . ?
C16 C17 H17A 110.0 . . ?
O3 C17 H17B 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C19 C18 O3 124.7(5) . . ?
C19 C18 C23 120.3(5) . . ?
O3 C18 C23 115.0(5) . . ?
C18 C19 C20 119.2(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 122.8(6) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 C21 C22 118.7(5) . . ?
C20 C21 C27 122.3(5) . . ?
C22 C21 C27 118.9(5) . . ?
C24 C22 C21 125.2(5) . . ?
C24 C22 C23 115.3(5) . . ?
C21 C22 C23 119.4(5) . . ?
N3 C23 C18 119.0(5) . . ?
N3 C23 C22 121.8(5) . . ?
C18 C23 C22 119.2(5) . . ?
C25 C24 C22 121.9(6) . . ?
C25 C24 H24 119.1 . . ?
C22 C24 H24 119.1 . . ?
C24 C25 C26 118.0(6) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
N3 C26 C25 123.7(6) . . ?
N3 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
O4 C27 C21 111.4(6) . . ?
O4 C27 H27A 109.3 . . ?
C21 C27 H27A 109.3 . . ?
O4 C27 H27B 109.3 . . ?
C21 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C10 N1 C6 117.3(5) . . ?
C10 N1 Cd1 121.5(4) . . ?
C6 N1 Cd1 120.1(4) . . ?
C16 N2 C12 119.2(5) . . ?
C16 N2 Cd1 120.9(4) . . ?
C12 N2 Cd1 119.7(4) . . ?
C26 N3 C23 118.9(5) . . ?
C26 N3 Cd1 122.6(4) . . ?
C23 N3 Cd1 117.1(4) . . ?
C1 O1 H1 109.5 . . ?
C5 O2 C11 120.0(4) . . ?
C5 O2 Cd1 114.9(3) . . ?
C11 O2 Cd1 112.8(3) . . ?
C18 O3 C17 118.0(4) . . ?
C18 O3 Cd1 113.0(3) . . ?
C17 O3 Cd1 113.9(3) . . ?
C27 O4 H4A 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
O1 C1 C2 C3 -129.7(7) . . . . ?
O1 C1 C2 C7 53.0(8) . . . . ?
C7 C2 C3 C4 -0.9(10) . . . . ?
C1 C2 C3 C4 -178.3(6) . . . . ?
C2 C3 C4 C5 0.2(10) . . . . ?
C3 C4 C5 O2 -173.9(6) . . . . ?
C3 C4 C5 C6 3.3(9) . . . . ?
O2 C5 C6 N1 -8.0(8) . . . . ?
C4 C5 C6 N1 174.6(5) . . . . ?
O2 C5 C6 C7 171.4(5) . . . . ?
C4 C5 C6 C7 -6.0(9) . . . . ?
N1 C6 C7 C8 1.7(8) . . . . ?
C5 C6 C7 C8 -177.7(5) . . . . ?
N1 C6 C7 C2 -175.3(5) . . . . ?
C5 C6 C7 C2 5.3(8) . . . . ?
C3 C2 C7 C8 -178.7(6) . . . . ?
C1 C2 C7 C8 -1.4(9) . . . . ?
C3 C2 C7 C6 -1.9(9) . . . . ?
C1 C2 C7 C6 175.4(6) . . . . ?
C6 C7 C8 C9 2.2(9) . . . . ?
C2 C7 C8 C9 179.1(6) . . . . ?
C7 C8 C9 C10 -3.6(9) . . . . ?
C8 C9 C10 N1 1.2(10) . . . . ?
O2 C11 C12 N2 25.1(7) . . . . ?
O2 C11 C12 C13 -155.4(6) . . . . ?
N2 C12 C13 C14 0.9(10) . . . . ?
C11 C12 C13 C14 -178.6(6) . . . . ?
C12 C13 C14 C15 0.3(11) . . . . ?
C13 C14 C15 C16 -1.2(11) . . . . ?
C14 C15 C16 N2 1.0(10) . . . . ?
C14 C15 C16 C17 -175.0(6) . . . . ?
N2 C16 C17 O3 30.3(8) . . . . ?
C15 C16 C17 O3 -153.6(6) . . . . ?
O3 C18 C19 C20 -175.1(5) . . . . ?
C23 C18 C19 C20 2.4(9) . . . . ?
C18 C19 C20 C21 1.3(9) . . . . ?
C19 C20 C21 C22 -0.5(9) . . . . ?
C19 C20 C21 C27 177.5(6) . . . . ?
C20 C21 C22 C24 178.5(6) . . . . ?
C27 C21 C22 C24 0.5(9) . . . . ?
C20 C21 C22 C23 -3.9(9) . . . . ?
C27 C21 C22 C23 178.0(5) . . . . ?
C19 C18 C23 N3 174.2(5) . . . . ?
O3 C18 C23 N3 -8.1(8) . . . . ?
C19 C18 C23 C22 -6.7(8) . . . . ?
O3 C18 C23 C22 171.0(5) . . . . ?
C24 C22 C23 N3 4.3(8) . . . . ?
C21 C22 C23 N3 -173.5(6) . . . . ?
C24 C22 C23 C18 -174.7(5) . . . . ?
C21 C22 C23 C18 7.5(8) . . . . ?
C21 C22 C24 C25 178.0(6) . . . . ?
C23 C22 C24 C25 0.4(9) . . . . ?
C22 C24 C25 C26 -4.5(10) . . . . ?
C24 C25 C26 N3 4.4(10) . . . . ?
C20 C21 C27 O4 2.3(9) . . . . ?
C22 C21 C27 O4 -179.8(6) . . . . ?
C9 C10 N1 C6 2.7(9) . . . . ?
C9 C10 N1 Cd1 -165.2(5) . . . . ?
C5 C6 N1 C10 175.3(6) . . . . ?
C7 C6 N1 C10 -4.1(8) . . . . ?
C5 C6 N1 Cd1 -16.6(7) . . . . ?
C7 C6 N1 Cd1 164.0(4) . . . . ?
N2 Cd1 N1 C10 -149.5(4) . . . . ?
N3 Cd1 N1 C10 20.3(5) . . . . ?
O3 Cd1 N1 C10 -32.8(7) . . . . ?
O2 Cd1 N1 C10 -171.1(5) . . . . ?
Cl1 Cd1 N1 C10 111.3(5) . . . . ?
Cl2 Cd1 N1 C10 -66.2(5) . . . . ?
N2 Cd1 N1 C6 42.9(5) . . . . ?
N3 Cd1 N1 C6 -147.2(4) . . . . ?
O3 Cd1 N1 C6 159.6(4) . . . . ?
O2 Cd1 N1 C6 21.4(4) . . . . ?
Cl1 Cd1 N1 C6 -56.3(4) . . . . ?
Cl2 Cd1 N1 C6 126.2(4) . . . . ?
C15 C16 N2 C12 0.2(9) . . . . ?
C17 C16 N2 C12 176.1(5) . . . . ?
C15 C16 N2 Cd1 175.2(5) . . . . ?
C17 C16 N2 Cd1 -8.9(8) . . . . ?
C13 C12 N2 C16 -1.1(8) . . . . ?
C11 C12 N2 C16 178.3(5) . . . . ?
C13 C12 N2 Cd1 -176.2(5) . . . . ?
C11 C12 N2 Cd1 3.3(7) . . . . ?
N1 Cd1 N2 C16 146.0(4) . . . . ?
N3 Cd1 N2 C16 -20.4(5) . . . . ?
O3 Cd1 N2 C16 -8.2(4) . . . . ?
O2 Cd1 N2 C16 167.3(5) . . . . ?
Cl1 Cd1 N2 C16 -111.4(4) . . . . ?
Cl2 Cd1 N2 C16 65.7(4) . . . . ?
N1 Cd1 N2 C12 -39.0(5) . . . . ?
N3 Cd1 N2 C12 154.5(4) . . . . ?
O3 Cd1 N2 C12 166.8(4) . . . . ?
O2 Cd1 N2 C12 -17.7(4) . . . . ?
Cl1 Cd1 N2 C12 63.5(4) . . . . ?
Cl2 Cd1 N2 C12 -119.3(4) . . . . ?
C25 C26 N3 C23 0.2(10) . . . . ?
C25 C26 N3 Cd1 -166.0(5) . . . . ?
C18 C23 N3 C26 174.4(6) . . . . ?
C22 C23 N3 C26 -4.7(8) . . . . ?
C18 C23 N3 Cd1 -18.7(7) . . . . ?
C22 C23 N3 Cd1 162.3(4) . . . . ?
N1 Cd1 N3 C26 33.2(5) . . . . ?
N2 Cd1 N3 C26 -157.5(5) . . . . ?
O3 Cd1 N3 C26 -169.9(5) . . . . ?
O2 Cd1 N3 C26 0.4(8) . . . . ?
Cl1 Cd1 N3 C26 -65.6(5) . . . . ?
Cl2 Cd1 N3 C26 115.7(5) . . . . ?
N1 Cd1 N3 C23 -133.2(4) . . . . ?
N2 Cd1 N3 C23 36.0(5) . . . . ?
O3 Cd1 N3 C23 23.6(4) . . . . ?
O2 Cd1 N3 C23 -166.1(4) . . . . ?
Cl1 Cd1 N3 C23 128.0(4) . . . . ?
Cl2 Cd1 N3 C23 -50.7(4) . . . . ?
C4 C5 O2 C11 -16.8(9) . . . . ?
C6 C5 O2 C11 165.9(5) . . . . ?
C4 C5 O2 Cd1 -156.3(5) . . . . ?
C6 C5 O2 Cd1 26.5(6) . . . . ?
C12 C11 O2 C5 -179.4(5) . . . . ?
C12 C11 O2 Cd1 -39.1(6) . . . . ?
N1 Cd1 O2 C5 -25.1(4) . . . . ?
N2 Cd1 O2 C5 173.4(4) . . . . ?
N3 Cd1 O2 C5 11.2(7) . . . . ?
O3 Cd1 O2 C5 179.1(3) . . . . ?
Cl1 Cd1 O2 C5 78.2(4) . . . . ?
Cl2 Cd1 O2 C5 -102.2(4) . . . . ?
N1 Cd1 O2 C11 -167.4(4) . . . . ?
N2 Cd1 O2 C11 31.0(4) . . . . ?
N3 Cd1 O2 C11 -131.2(5) . . . . ?
O3 Cd1 O2 C11 36.7(4) . . . . ?
Cl1 Cd1 O2 C11 -64.2(4) . . . . ?
Cl2 Cd1 O2 C11 115.4(4) . . . . ?
C19 C18 O3 C17 -17.2(8) . . . . ?
C23 C18 O3 C17 165.2(5) . . . . ?
C19 C18 O3 Cd1 -153.7(5) . . . . ?
C23 C18 O3 Cd1 28.8(6) . . . . ?
C16 C17 O3 C18 -171.9(5) . . . . ?
C16 C17 O3 Cd1 -35.9(6) . . . . ?
N1 Cd1 O3 C18 32.7(5) . . . . ?
N2 Cd1 O3 C18 162.7(4) . . . . ?
N3 Cd1 O3 C18 -27.3(3) . . . . ?
O2 Cd1 O3 C18 157.1(3) . . . . ?
Cl1 Cd1 O3 C18 -110.8(3) . . . . ?
Cl2 Cd1 O3 C18 67.1(3) . . . . ?
N1 Cd1 O3 C17 -105.6(5) . . . . ?
N2 Cd1 O3 C17 24.5(4) . . . . ?
N3 Cd1 O3 C17 -165.5(4) . . . . ?
O2 Cd1 O3 C17 18.8(5) . . . . ?
Cl1 Cd1 O3 C17 110.9(4) . . . . ?
Cl2 Cd1 O3 C17 -71.1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 Cl2 0.82 2.28 3.076(6) 162.3 4_474
O4 H4A Cl2 0.82 2.35 3.156(6) 170.0 2_575

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.069
