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

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

data_exp_669
_database_code_depnum_ccdc_archive 'CCDC 1041609'
_audit_update_record             
;
2014-12-30 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H40 Cd Cl2 N12 O10'
_chemical_formula_weight         1200.28

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 43 21 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'-x, -y, z+1/2'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'

_cell_length_a                   15.8664(4)
_cell_length_b                   15.8664(4)
_cell_length_c                   21.7986(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5487.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6583
_cell_measurement_theta_min      3.4120
_cell_measurement_theta_max      28.2200

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8534
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16438
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.60
_reflns_number_total             5167
_reflns_number_gt                4658
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0576P)²+8.7973P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_number_reflns         5167
_refine_ls_number_parameters     421
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1185
_refine_ls_wR_factor_gt          0.1109
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.097
_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
C1 C 0.7560(3) 0.9629(3) 0.7862(2) 0.0266(12) Uani 1 1 d . . .
H1 H 0.7603 0.9941 0.8222 0.032 Uiso 1 1 calc R . .
C2 C 0.6913(3) 0.9045(3) 0.7816(2) 0.0255(11) Uani 1 1 d . . .
H2 H 0.6543 0.8969 0.8142 0.031 Uiso 1 1 calc R . .
C3 C 0.6815(3) 0.8568(3) 0.7281(2) 0.0200(10) Uani 1 1 d . . .
C4 C 0.7383(3) 0.8753(3) 0.6802(2) 0.0256(11) Uani 1 1 d . . .
H4 H 0.7334 0.8480 0.6427 0.031 Uiso 1 1 calc R . .
C5 C 0.8014(3) 0.9341(3) 0.6893(2) 0.0252(10) Uani 1 1 d . . .
H5 H 0.8383 0.9447 0.6571 0.030 Uiso 1 1 calc R . .
C6 C 0.6164(3) 0.7904(3) 0.7226(2) 0.0223(10) Uani 1 1 d . . .
C7 C 0.5472(3) 0.7854(3) 0.7620(2) 0.0315(13) Uani 1 1 d . . .
H7 H 0.5404 0.8259 0.7925 0.038 Uiso 1 1 calc R . .
C8 C 0.4890(3) 0.7215(4) 0.7566(3) 0.0378(14) Uani 1 1 d . . .
H8 H 0.4427 0.7203 0.7828 0.045 Uiso 1 1 calc R . .
C9 C 0.4983(4) 0.6593(3) 0.7128(2) 0.0316(12) Uani 1 1 d . . .
H9 H 0.4580 0.6171 0.7090 0.038 Uiso 1 1 calc R . .
C10 C 0.5688(3) 0.6600(3) 0.6742(2) 0.0193(10) Uani 1 1 d . . .
C11 C 0.6269(3) 0.7258(3) 0.6789(2) 0.0183(10) Uani 1 1 d . . .
H11 H 0.6733 0.7270 0.6528 0.022 Uiso 1 1 calc R . .
C12 C 0.5768(3) 0.5917(3) 0.62934(19) 0.0143(9) Uani 1 1 d . . .
C13 C 0.6285(3) 0.4972(3) 0.56697(18) 0.0140(8) Uani 1 1 d . . .
C14 C 0.6911(3) 0.4412(3) 0.53705(19) 0.0179(9) Uani 1 1 d . . .
C15 C 0.7217(3) 0.4573(3) 0.4779(2) 0.0280(12) Uani 1 1 d . . .
H15 H 0.7031 0.5039 0.4559 0.034 Uiso 1 1 calc R . .
C16 C 0.7807(4) 0.4019(4) 0.4526(2) 0.0332(13) Uani 1 1 d . . .
H16 H 0.8003 0.4109 0.4130 0.040 Uiso 1 1 calc R . .
C17 C 0.8103(3) 0.3337(3) 0.4861(2) 0.0249(11) Uani 1 1 d . . .
H17 H 0.8494 0.2974 0.4686 0.030 Uiso 1 1 calc R . .
C18 C 0.7820(3) 0.3190(3) 0.5457(2) 0.0184(9) Uani 1 1 d . . .
C19 C 0.7207(3) 0.3741(3) 0.5697(2) 0.0187(10) Uani 1 1 d . . .
H19 H 0.6999 0.3644 0.6090 0.022 Uiso 1 1 calc R . .
C20 C 0.8123(3) 0.2468(3) 0.5828(2) 0.0187(9) Uani 1 1 d . . .
C21 C 0.7693(3) 0.2211(3) 0.6354(2) 0.0253(10) Uani 1 1 d . . .
H21 H 0.7180 0.2458 0.6455 0.030 Uiso 1 1 calc R . .
C22 C 0.8027(3) 0.1594(3) 0.6724(2) 0.0259(11) Uani 1 1 d . . .
H22 H 0.7724 0.1434 0.7070 0.031 Uiso 1 1 calc R . .
C23 C 0.9150(3) 0.1398(3) 0.6089(2) 0.0197(10) Uani 1 1 d . . .
H23 H 0.9636 0.1103 0.5984 0.024 Uiso 1 1 calc R . .
C24 C 0.8858(3) 0.2021(3) 0.5688(2) 0.0204(10) Uani 1 1 d . . .
H24 H 0.9152 0.2138 0.5329 0.024 Uiso 1 1 calc R . .
C25 C 0.4974(6) 0.0837(5) 0.8096(3) 0.0313(17) Uani 0.50 1 d PDU . .
C26 C 0.4692(6) 0.0056(5) 0.7782(4) 0.0313(18) Uani 0.50 1 d PDU . .
H26 H 0.4321 -0.0315 0.7973 0.038 Uiso 0.50 1 calc PR . .
C27 C 0.4976(6) -0.0098(5) 0.7231(4) 0.038(2) Uani 0.50 1 d PDU . .
H27 H 0.4786 -0.0581 0.7033 0.045 Uiso 0.50 1 calc PR . .
C28 C 0.5579(6) 0.0447(5) 0.6902(3) 0.0432(19) Uani 0.50 1 d PDU . .
C29 C 0.5783(6) 0.1231(6) 0.7224(5) 0.049(2) Uani 0.50 1 d PDU . .
H29 H 0.6124 0.1616 0.7019 0.059 Uiso 0.50 1 calc PR . .
C30 C 0.5524(7) 0.1438(5) 0.7779(5) 0.046(2) Uani 0.50 1 d PDU . .
H30 H 0.5685 0.1943 0.7961 0.056 Uiso 0.50 1 calc PR . .
Cd1 Cd 0.440916(18) 0.440916(18) 0.5000 0.01465(13) Uani 1 2 d S . .
Cl1 Cl 0.75701(16) 0.71621(16) 0.50313(16) 0.0366(6) Uani 0.50 1 d P . .
Cl2 Cl 0.61996(9) 0.38004(9) 0.7500 0.0426(5) Uani 1 2 d S . .
N1 N 0.8126(2) 0.9768(2) 0.74193(19) 0.0200(8) Uani 1 1 d . . .
N2 N 0.5129(2) 0.5523(3) 0.60443(18) 0.0209(8) Uani 1 1 d . . .
N3 N 0.5458(2) 0.4922(2) 0.56505(17) 0.0197(8) Uani 1 1 d . . .
N4 N 0.6501(2) 0.5588(3) 0.60694(17) 0.0190(8) Uani 1 1 d . . .
N5 N 0.7327(3) 0.5816(3) 0.6248(2) 0.0429(14) Uani 1 1 d . . .
N6 N 0.8768(2) 0.1205(2) 0.66150(16) 0.0190(8) Uani 1 1 d . . .
O1 O 0.7730(4) 0.7654(4) 0.55266(18) 0.0641(14) Uani 1 1 d . . .
O2 O 0.6784(3) 0.6784(3) 0.5000 0.093(3) Uani 1 2 d S . .
O3 O 0.8106(8) 0.6454(6) 0.5018(8) 0.103(5) Uani 0.50 1 d P . .
O4 O 0.6386(7) 0.4496(6) 0.7142(4) 0.105(3) Uani 0.75 1 d P A 1
O5 O 0.5989(5) 0.3251(6) 0.6974(4) 0.088(3) Uani 0.75 1 d P A 1
O6 O 0.4787(5) 0.0992(5) 0.8619(4) 0.0436(18) Uani 0.50 1 d PDU . .
O7 O 0.5858(6) 0.0266(6) 0.6409(4) 0.062(2) Uani 0.50 1 d PDU . .
O4W O 0.5755(15) 0.4611(12) 0.7326(9) 0.063(6) Uani 0.25 1 d PU A 2
O5W O 0.6634(12) 0.3017(11) 0.7327(7) 0.055(5) Uani 0.25 1 d PU A 2
H5A H 0.7612 0.5334 0.6208 0.066 Uiso 1 1 d R . .
H5B H 0.7419 0.6150 0.5910 0.066 Uiso 1 1 d 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
C1 N1 1.337(6) . ?
C1 C2 1.387(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.399(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.409(7) . ?
C3 C6 1.480(7) . ?
C4 C5 1.382(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.344(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(7) . ?
C6 C11 1.410(7) . ?
C7 C8 1.376(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.381(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(6) . ?
C10 C12 1.466(6) . ?
C11 H11 0.9300 . ?
C12 N2 1.310(5) . ?
C12 N4 1.364(5) . ?
C13 N3 1.316(6) . ?
C13 N4 1.353(6) . ?
C13 C14 1.484(6) . ?
C14 C19 1.365(6) . ?
C14 C15 1.401(6) . ?
C15 C16 1.397(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.408(6) . ?
C18 C20 1.481(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(6) . ?
C20 C24 1.399(6) . ?
C21 C22 1.375(7) . ?
C21 H21 0.9300 . ?
C22 N6 1.348(6) . ?
C22 H22 0.9300 . ?
C23 N6 1.332(6) . ?
C23 C24 1.399(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O6 1.203(6) . ?
C25 C30 1.466(6) . ?
C25 C26 1.484(6) . ?
C26 C27 1.307(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.475(6) . ?
C27 H27 0.9300 . ?
C28 O7 1.198(6) . ?
C28 C29 1.465(6) . ?
C29 C30 1.319(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
Cd1 N3 2.333(4) 6_556 ?
Cd1 N3 2.333(4) . ?
Cd1 N6 2.389(4) 2_544 ?
Cd1 N6 2.389(4) 3_456 ?
Cd1 N1 2.425(4) 3_466 ?
Cd1 N1 2.425(4) 2_644 ?
Cl1 Cl1 0.925(5) 6_556 ?
Cl1 O1 1.357(5) . ?
Cl1 O2 1.386(7) . ?
Cl1 O3 1.409(10) . ?
Cl1 O1 1.520(5) 6_556 ?
Cl2 O4 1.384(9) . ?
Cl2 O4 1.384(9) 5_666 ?
Cl2 O5W 1.470(17) . ?
Cl2 O5W 1.470(17) 5_666 ?
Cl2 O5 1.479(8) . ?
Cl2 O5 1.479(8) 5_666 ?
Cl2 O4W 1.51(2) 5_666 ?
Cl2 O4W 1.51(2) . ?
N1 Cd1 2.425(4) 3_566 ?
N2 N3 1.385(5) . ?
N4 N5 1.415(5) . ?
N5 H5A 0.8920 . ?
N5 H5B 0.9189 . ?
N6 Cd1 2.389(3) 3_556 ?
O1 Cl1 1.520(5) 6_556 ?
O2 Cl1 1.386(7) 6_556 ?
O4W O4W 1.12(4) 5_666 ?
O5W O5W 1.09(3) 5_666 ?

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 C1 C2 123.7(5) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 120.3(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 115.7(4) . . ?
C2 C3 C6 122.0(4) . . ?
C4 C3 C6 122.4(4) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 123.9(4) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C7 C6 C11 117.9(4) . . ?
C7 C6 C3 122.7(4) . . ?
C11 C6 C3 119.3(4) . . ?
C8 C7 C6 121.1(5) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 120.9(5) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 C12 122.9(4) . . ?
C9 C10 C12 117.7(4) . . ?
C10 C11 C6 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
N2 C12 N4 109.2(4) . . ?
N2 C12 C10 124.2(4) . . ?
N4 C12 C10 126.6(4) . . ?
N3 C13 N4 108.4(4) . . ?
N3 C13 C14 128.2(4) . . ?
N4 C13 C14 123.1(4) . . ?
C19 C14 C15 120.2(4) . . ?
C19 C14 C13 117.9(4) . . ?
C15 C14 C13 121.9(4) . . ?
C16 C15 C14 118.7(5) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.9(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 117.6(4) . . ?
C17 C18 C20 122.3(4) . . ?
C19 C18 C20 120.1(4) . . ?
C14 C19 C18 121.9(4) . . ?
C14 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C21 C20 C24 116.0(4) . . ?
C21 C20 C18 121.1(4) . . ?
C24 C20 C18 122.9(4) . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
N6 C22 C21 124.0(4) . . ?
N6 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
N6 C23 C24 123.3(4) . . ?
N6 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C20 119.9(4) . . ?
C23 C24 H24 120.1 . . ?
C20 C24 H24 120.1 . . ?
O6 C25 C30 117.4(8) . . ?
O6 C25 C26 122.2(8) . . ?
C30 C25 C26 120.4(7) . . ?
C27 C26 C25 118.4(7) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C28 124.1(8) . . ?
C26 C27 H27 117.9 . . ?
C28 C27 H27 117.9 . . ?
O7 C28 C29 123.5(9) . . ?
O7 C28 C27 122.4(8) . . ?
C29 C28 C27 114.1(7) . . ?
C30 C29 C28 125.6(8) . . ?
C30 C29 H29 117.2 . . ?
C28 C29 H29 117.2 . . ?
C29 C30 C25 117.1(8) . . ?
C29 C30 H30 121.5 . . ?
C25 C30 H30 121.5 . . ?
N3 Cd1 N3 82.63(19) 6_556 . ?
N3 Cd1 N6 87.43(13) 6_556 2_544 ?
N3 Cd1 N6 158.52(13) . 2_544 ?
N3 Cd1 N6 158.52(13) 6_556 3_456 ?
N3 Cd1 N6 87.43(13) . 3_456 ?
N6 Cd1 N6 107.74(17) 2_544 3_456 ?
N3 Cd1 N1 87.32(13) 6_556 3_466 ?
N3 Cd1 N1 111.53(13) . 3_466 ?
N6 Cd1 N1 86.86(14) 2_544 3_466 ?
N6 Cd1 N1 78.66(14) 3_456 3_466 ?
N3 Cd1 N1 111.53(13) 6_556 2_644 ?
N3 Cd1 N1 87.32(13) . 2_644 ?
N6 Cd1 N1 78.66(14) 2_544 2_644 ?
N6 Cd1 N1 86.86(14) 3_456 2_644 ?
N1 Cd1 N1 155.38(17) 3_466 2_644 ?
Cl1 Cl1 O1 81.1(5) 6_556 . ?
Cl1 Cl1 O2 70.50(15) 6_556 . ?
O1 Cl1 O2 117.2(3) . . ?
Cl1 Cl1 O3 167.6(8) 6_556 . ?
O1 Cl1 O3 111.2(8) . . ?
O2 Cl1 O3 101.4(5) . . ?
Cl1 Cl1 O1 61.9(4) 6_556 6_556 ?
O1 Cl1 O1 106.2(4) . 6_556 ?
O2 Cl1 O1 107.3(3) . 6_556 ?
O3 Cl1 O1 113.8(8) . 6_556 ?
O4 Cl2 O4 131.2(9) . 5_666 ?
O4 Cl2 O5W 115.5(8) . . ?
O4 Cl2 O5W 109.8(9) 5_666 . ?
O4 Cl2 O5W 109.8(9) . 5_666 ?
O4 Cl2 O5W 115.5(8) 5_666 5_666 ?
O5W Cl2 O5W 43.4(14) . 5_666 ?
O4 Cl2 O5 94.7(6) . . ?
O4 Cl2 O5 97.5(5) 5_666 . ?
O5W Cl2 O5 53.7(7) . . ?
O5W Cl2 O5 96.5(8) 5_666 . ?
O4 Cl2 O5 97.5(5) . 5_666 ?
O4 Cl2 O5 94.7(6) 5_666 5_666 ?
O5W Cl2 O5 96.5(8) . 5_666 ?
O5W Cl2 O5 53.7(7) 5_666 5_666 ?
O5 Cl2 O5 150.2(7) . 5_666 ?
O4 Cl2 O4W 87.2(11) . 5_666 ?
O4 Cl2 O4W 44.0(8) 5_666 5_666 ?
O5W Cl2 O4W 148.8(12) . 5_666 ?
O5W Cl2 O4W 150.6(10) 5_666 5_666 ?
O5 Cl2 O4W 106.1(9) . 5_666 ?
O5 Cl2 O4W 101.6(9) 5_666 5_666 ?
O4 Cl2 O4W 44.0(8) . . ?
O4 Cl2 O4W 87.2(11) 5_666 . ?
O5W Cl2 O4W 150.6(10) . . ?
O5W Cl2 O4W 148.8(12) 5_666 . ?
O5 Cl2 O4W 101.6(9) . . ?
O5 Cl2 O4W 106.1(9) 5_666 . ?
O4W Cl2 O4W 43.4(17) 5_666 . ?
C1 N1 C5 116.4(4) . . ?
C1 N1 Cd1 126.9(3) . 3_566 ?
C5 N1 Cd1 116.4(3) . 3_566 ?
C12 N2 N3 107.1(3) . . ?
C13 N3 N2 108.4(3) . . ?
C13 N3 Cd1 138.8(3) . . ?
N2 N3 Cd1 110.4(3) . . ?
C13 N4 C12 107.0(3) . . ?
C13 N4 N5 126.5(4) . . ?
C12 N4 N5 126.4(4) . . ?
N4 N5 H5A 102.9 . . ?
N4 N5 H5B 94.3 . . ?
H5A N5 H5B 109.6 . . ?
C23 N6 C22 116.3(4) . . ?
C23 N6 Cd1 126.5(3) . 3_556 ?
C22 N6 Cd1 114.6(3) . 3_556 ?
Cl1 O1 Cl1 37.0(2) . 6_556 ?
Cl1 O2 Cl1 39.0(3) 6_556 . ?
O4W O4W Cl2 68.3(8) 5_666 . ?
O5W O5W Cl2 68.3(7) 5_666 . ?

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
N1 C1 C2 C3 -1.0(8) . . . . ?
C1 C2 C3 C4 -2.6(7) . . . . ?
C1 C2 C3 C6 176.4(5) . . . . ?
C2 C3 C4 C5 3.3(7) . . . . ?
C6 C3 C4 C5 -175.7(5) . . . . ?
C3 C4 C5 N1 -0.5(8) . . . . ?
C2 C3 C6 C7 17.7(8) . . . . ?
C4 C3 C6 C7 -163.4(5) . . . . ?
C2 C3 C6 C11 -157.7(5) . . . . ?
C4 C3 C6 C11 21.2(8) . . . . ?
C11 C6 C7 C8 -2.9(8) . . . . ?
C3 C6 C7 C8 -178.4(5) . . . . ?
C6 C7 C8 C9 1.5(10) . . . . ?
C7 C8 C9 C10 1.3(9) . . . . ?
C8 C9 C10 C11 -2.6(8) . . . . ?
C8 C9 C10 C12 178.8(5) . . . . ?
C9 C10 C11 C6 1.2(7) . . . . ?
C12 C10 C11 C6 179.7(4) . . . . ?
C7 C6 C11 C10 1.5(8) . . . . ?
C3 C6 C11 C10 177.2(4) . . . . ?
C11 C10 C12 N2 -148.7(5) . . . . ?
C9 C10 C12 N2 29.8(7) . . . . ?
C11 C10 C12 N4 31.5(7) . . . . ?
C9 C10 C12 N4 -149.9(5) . . . . ?
N3 C13 C14 C19 -92.0(6) . . . . ?
N4 C13 C14 C19 81.1(6) . . . . ?
N3 C13 C14 C15 90.1(6) . . . . ?
N4 C13 C14 C15 -96.9(5) . . . . ?
C19 C14 C15 C16 2.0(7) . . . . ?
C13 C14 C15 C16 179.9(5) . . . . ?
C14 C15 C16 C17 -1.9(8) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C16 C17 C18 C19 1.9(7) . . . . ?
C16 C17 C18 C20 -179.9(5) . . . . ?
C15 C14 C19 C18 -0.2(7) . . . . ?
C13 C14 C19 C18 -178.2(4) . . . . ?
C17 C18 C19 C14 -1.8(7) . . . . ?
C20 C18 C19 C14 -180.0(4) . . . . ?
C17 C18 C20 C21 -164.2(5) . . . . ?
C19 C18 C20 C21 13.9(7) . . . . ?
C17 C18 C20 C24 17.7(7) . . . . ?
C19 C18 C20 C24 -164.2(4) . . . . ?
C24 C20 C21 C22 4.5(7) . . . . ?
C18 C20 C21 C22 -173.8(5) . . . . ?
C20 C21 C22 N6 0.4(8) . . . . ?
N6 C23 C24 C20 -0.9(7) . . . . ?
C21 C20 C24 C23 -4.2(7) . . . . ?
C18 C20 C24 C23 174.0(4) . . . . ?
O6 C25 C26 C27 -174.6(10) . . . . ?
C30 C25 C26 C27 3.1(14) . . . . ?
C25 C26 C27 C28 1.5(15) . . . . ?
C26 C27 C28 O7 176.3(11) . . . . ?
C26 C27 C28 C29 -5.3(15) . . . . ?
O7 C28 C29 C30 -176.4(12) . . . . ?
C27 C28 C29 C30 5.2(17) . . . . ?
C28 C29 C30 C25 -1.1(17) . . . . ?
O6 C25 C30 C29 174.6(11) . . . . ?
C26 C25 C30 C29 -3.2(15) . . . . ?
C2 C1 N1 C5 3.8(8) . . . . ?
C2 C1 N1 Cd1 -169.2(4) . . . 3_566 ?
C4 C5 N1 C1 -3.0(8) . . . . ?
C4 C5 N1 Cd1 170.7(4) . . . 3_566 ?
N4 C12 N2 N3 0.1(5) . . . . ?
C10 C12 N2 N3 -179.7(4) . . . . ?
N4 C13 N3 N2 0.3(5) . . . . ?
C14 C13 N3 N2 174.2(4) . . . . ?
N4 C13 N3 Cd1 159.6(3) . . . . ?
C14 C13 N3 Cd1 -26.6(7) . . . . ?
C12 N2 N3 C13 -0.3(5) . . . . ?
C12 N2 N3 Cd1 -165.8(3) . . . . ?
N3 Cd1 N3 C13 -65.1(4) 6_556 . . . ?
N6 Cd1 N3 C13 -2.0(7) 2_544 . . . ?
N6 Cd1 N3 C13 134.0(5) 3_456 . . . ?
N1 Cd1 N3 C13 -149.3(4) 3_466 . . . ?
N1 Cd1 N3 C13 47.0(5) 2_644 . . . ?
N3 Cd1 N3 N2 93.8(3) 6_556 . . . ?
N6 Cd1 N3 N2 157.0(3) 2_544 . . . ?
N6 Cd1 N3 N2 -67.1(3) 3_456 . . . ?
N1 Cd1 N3 N2 9.7(3) 3_466 . . . ?
N1 Cd1 N3 N2 -154.1(3) 2_644 . . . ?
N3 C13 N4 C12 -0.2(5) . . . . ?
C14 C13 N4 C12 -174.5(4) . . . . ?
N3 C13 N4 N5 176.6(5) . . . . ?
C14 C13 N4 N5 2.3(7) . . . . ?
N2 C12 N4 C13 0.1(5) . . . . ?
C10 C12 N4 C13 179.9(4) . . . . ?
N2 C12 N4 N5 -176.8(5) . . . . ?
C10 C12 N4 N5 3.0(7) . . . . ?
C24 C23 N6 C22 5.7(7) . . . . ?
C24 C23 N6 Cd1 -154.7(4) . . . 3_556 ?
C21 C22 N6 C23 -5.5(7) . . . . ?
C21 C22 N6 Cd1 157.3(4) . . . 3_556 ?
O2 Cl1 O1 Cl1 -62.6(3) . . . 6_556 ?
O3 Cl1 O1 Cl1 -178.5(7) . . . 6_556 ?
O1 Cl1 O1 Cl1 57.2(3) 6_556 . . 6_556 ?
O1 Cl1 O2 Cl1 68.5(5) . . . 6_556 ?
O3 Cl1 O2 Cl1 -170.2(10) . . . 6_556 ?
O1 Cl1 O2 Cl1 -50.7(4) 6_556 . . 6_556 ?
O4 Cl2 O4W O4W -174(3) . . . 5_666 ?
O4 Cl2 O4W O4W 4(2) 5_666 . . 5_666 ?
O5W Cl2 O4W O4W 131(2) . . . 5_666 ?
O5W Cl2 O4W O4W -134(2) 5_666 . . 5_666 ?
O5 Cl2 O4W O4W 101(2) . . . 5_666 ?
O5 Cl2 O4W O4W -90(2) 5_666 . . 5_666 ?
O4 Cl2 O5W O5W 92.4(18) . . . 5_666 ?
O4 Cl2 O5W O5W -106.5(18) 5_666 . . 5_666 ?
O5 Cl2 O5W O5W 169(2) . . . 5_666 ?
O5 Cl2 O5W O5W -9.2(19) 5_666 . . 5_666 ?
O4W Cl2 O5W O5W -135(2) 5_666 . . 5_666 ?
O4W Cl2 O5W O5W 131(2) . . . 5_666 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.60
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_exp_639
_database_code_depnum_ccdc_archive 'CCDC 1041610'
_audit_update_record             
;
2014-12-30 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H46 Cd Cl2 N12 O11'
_chemical_formula_weight         1246.35

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(3)2(1)2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   15.89830(10)
_cell_length_b                   15.89830(10)
_cell_length_c                   21.6675(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5476.59(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    7090
_cell_measurement_theta_min      3.7400
_cell_measurement_theta_max      27.6730

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8754
_exptl_absorpt_correction_T_max  0.9194
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.01(10)
_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16691
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.60
_reflns_number_total             5128
_reflns_number_gt                4594
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0511P)²+5.9790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(3)
_refine_ls_number_reflns         5128
_refine_ls_number_parameters     465
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_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
C1 C 0.7425(3) 0.5383(3) 0.2870(2) 0.0248(10) Uani 1 1 d . . .
H1 H 0.7372 0.5082 0.3235 0.050(17) Uiso 1 1 calc R . .
C2 C 0.8082(3) 0.5958(3) 0.2821(2) 0.0251(10) Uani 1 1 d . . .
H2 H 0.8451 0.6033 0.3150 0.035(14) Uiso 1 1 calc R . .
C3 C 0.8186(3) 0.6418(3) 0.2282(2) 0.0216(10) Uani 1 1 d . . .
C4 C 0.7619(3) 0.6240(3) 0.1802(2) 0.0294(11) Uani 1 1 d . . .
H4 H 0.7673 0.6510 0.1423 0.046(16) Uiso 1 1 calc R . .
C5 C 0.6983(3) 0.5662(3) 0.1895(2) 0.0263(10) Uani 1 1 d . . .
H5 H 0.6612 0.5560 0.1572 0.021(11) Uiso 1 1 calc R . .
C6 C 0.8836(3) 0.7085(3) 0.2222(2) 0.0236(10) Uani 1 1 d . . .
C7 C 0.9540(3) 0.7100(3) 0.2601(3) 0.0400(14) Uani 1 1 d . . .
H7 H 0.9613 0.6680 0.2896 0.031(14) Uiso 1 1 calc R . .
C8 C 1.0139(3) 0.7737(4) 0.2546(3) 0.0483(15) Uani 1 1 d . . .
H8 H 1.0613 0.7736 0.2799 0.036(14) Uiso 1 1 calc R . .
C9 C 1.0030(3) 0.8367(3) 0.2119(2) 0.0328(12) Uani 1 1 d . . .
H9 H 1.0433 0.8787 0.2081 0.024(12) Uiso 1 1 calc R . .
C10 C 0.9327(3) 0.8381(2) 0.17473(19) 0.0211(9) Uani 1 1 d . . .
C11 C 0.8739(3) 0.7730(3) 0.1791(2) 0.0197(9) Uani 1 1 d . . .
H11 H 0.8276 0.7727 0.1529 0.014(11) Uiso 1 1 calc R . .
C12 C 0.9235(2) 0.9073(2) 0.13003(18) 0.0167(8) Uani 1 1 d . . .
C13 C 0.8719(2) 1.0026(2) 0.06773(18) 0.0157(8) Uani 1 1 d . . .
C14 C 0.8096(2) 1.0577(3) 0.03761(19) 0.0178(8) Uani 1 1 d . . .
C15 C 0.7788(3) 1.0422(3) -0.0220(2) 0.0313(12) Uani 1 1 d . . .
H15 H 0.7973 0.9958 -0.0443 0.06(2) Uiso 1 1 calc R . .
C16 C 0.7207(3) 1.0968(4) -0.0470(2) 0.0389(13) Uani 1 1 d . . .
H16 H 0.7015 1.0879 -0.0870 0.038(15) Uiso 1 1 calc R . .
C17 C 0.6904(3) 1.1648(3) -0.0136(2) 0.0300(12) Uani 1 1 d . . .
H17 H 0.6503 1.2000 -0.0311 0.020(12) Uiso 1 1 calc R . .
C18 C 0.7192(3) 1.1807(3) 0.04579(19) 0.0191(9) Uani 1 1 d . . .
C19 C 0.7798(3) 1.1259(3) 0.0704(2) 0.0190(9) Uani 1 1 d . . .
H19 H 0.8004 1.1358 0.1099 0.016(11) Uiso 1 1 calc R . .
C20 C 0.6885(3) 1.2531(3) 0.0828(2) 0.0207(9) Uani 1 1 d . . .
C21 C 0.6150(3) 1.2979(3) 0.0683(2) 0.0211(9) Uani 1 1 d . . .
H21 H 0.5858 1.2863 0.0321 0.029(13) Uiso 1 1 calc R . .
C22 C 0.5864(3) 1.3595(3) 0.1085(2) 0.0221(10) Uani 1 1 d . . .
H22 H 0.5376 1.3883 0.0980 0.020(12) Uiso 1 1 calc R . .
C23 C 0.6983(3) 1.3415(3) 0.1731(2) 0.0260(10) Uani 1 1 d . . .
H23 H 0.7282 1.3575 0.2080 0.025(13) Uiso 1 1 calc R . .
C24 C 0.7313(3) 1.2797(3) 0.1359(2) 0.0250(9) Uani 1 1 d . . .
H24 H 0.7826 1.2552 0.1460 0.032(14) Uiso 1 1 calc R . .
C25 C 0.0749(7) 0.5059(7) 1.0613(6) 0.103(4) Uani 0.50 1 d PDU A 1
C26 C 0.1296(8) 0.4452(9) 1.0307(10) 0.236(19) Uani 0.50 1 d PDU A 1
H26 H 0.1760 0.4237 1.0515 0.283 Uiso 0.50 1 calc PR A 1
C27 C 0.1138(9) 0.4201(11) 0.9730(10) 0.177(11) Uani 0.50 1 d PDU A 1
H27 H 0.1497 0.3816 0.9544 0.212 Uiso 0.50 1 calc PR A 1
C28 C 0.0401(9) 0.4521(9) 0.9380(6) 0.123(5) Uani 0.50 1 d PDU A 1
C29 C -0.0148(7) 0.5136(8) 0.9692(7) 0.100(4) Uani 0.50 1 d PDU A 1
H29 H -0.0612 0.5355 0.9485 0.120 Uiso 0.50 1 calc PR A 1
C30 C 0.0018(6) 0.5380(7) 1.0269(7) 0.081(3) Uani 0.50 1 d PDU A 1
H30 H -0.0340 0.5764 1.0459 0.097 Uiso 0.50 1 calc PR A 1
Cd1 Cd 1.058775(16) 1.058775(16) 0.0000 0.01606(12) Uani 1 2 d S . .
Cl2 Cl 0.37992(9) 0.37992(9) 1.0000 0.0573(6) Uani 1 2 d SD . .
Cl1 Cl 0.74345(15) 0.78312(15) 0.00236(17) 0.0396(6) Uani 0.50 1 d P . .
N1 N 0.6868(2) 0.5241(2) 0.24230(18) 0.0200(8) Uani 1 1 d . . .
N2 N 0.9876(2) 0.9467(2) 0.10489(17) 0.0210(8) Uani 1 1 d . . .
N3 N 0.9548(2) 1.0076(2) 0.06595(17) 0.0210(8) Uani 1 1 d . . .
N4 N 0.85036(19) 0.9401(2) 0.10774(16) 0.0197(7) Uani 1 1 d . . .
N5 N 0.7685(2) 0.9170(3) 0.1257(2) 0.0401(12) Uani 1 1 d . . .
H5A H 0.7434 0.8884 0.0951 0.048 Uiso 1 1 d R . .
H5B H 0.7590 0.9662 0.1412 0.048 Uiso 1 1 d R . .
N6 N 0.6242(2) 1.3801(2) 0.16108(16) 0.0203(7) Uani 1 1 d . . .
O1 O 0.7261(3) 0.7349(3) 0.05309(17) 0.0639(12) Uani 1 1 d . . .
O2 O 0.8208(3) 0.8208(3) 0.0000 0.091(3) Uani 1 2 d S . .
O3 O 0.6910(8) 0.8537(6) -0.0028(7) 0.102(4) Uani 0.50 1 d P . .
O4 O 0.3267(8) 0.4009(7) 0.9500(5) 0.066(4) Uani 0.50 1 d PD B 1
O5 O 0.4542(7) 0.4078(10) 0.9744(7) 0.123(6) Uani 0.50 1 d PDU B 1
O6 O 0.0982(6) 0.5223(7) 1.1133(6) 0.122(4) Uani 0.50 1 d PDU A 1
O7 O 0.0153(10) 0.4358(9) 0.8852(6) 0.148(5) Uani 0.50 1 d PDU A 1
O4W O 0.3039(7) 0.3609(14) 0.9750(11) 0.194(14) Uani 0.50 1 d PD B 2
O5W O 0.4444(7) 0.3571(8) 0.9603(5) 0.097(5) Uani 0.50 1 d PD B 2
O8 O 0.1789(17) 0.4519(11) 1.0415(9) 0.179(7) Uani 0.50 1 d PDU C 2
H8A H 0.2140 0.4371 1.0160 0.269 Uiso 0.50 1 d PR C 2
C32 C 0.0898(15) 0.4236(14) 0.9583(13) 0.152(8) Uani 0.50 1 d PDU C 2
H32A H 0.0705 0.4669 0.9307 0.227 Uiso 0.50 1 calc PR C 2
H32B H 0.0533 0.3757 0.9553 0.227 Uiso 0.50 1 calc PR C 2
H32C H 0.1460 0.4074 0.9472 0.227 Uiso 0.50 1 calc PR C 2
C31 C 0.089(2) 0.456(4) 1.0237(17) 0.31(2) Uani 0.50 1 d PDU C 2
H31A H 0.0686 0.5139 1.0253 0.460 Uiso 0.50 1 calc PR C 2
H31B H 0.0547 0.4215 1.0502 0.460 Uiso 0.50 1 calc PR C 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
C1 N1 1.331(6) . ?
C1 C2 1.392(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(7) . ?
C3 C6 1.488(6) . ?
C4 C5 1.382(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.338(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(7) . ?
C6 C11 1.395(6) . ?
C7 C8 1.396(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.375(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(6) . ?
C10 C12 1.474(6) . ?
C11 H11 0.9300 . ?
C12 N2 1.314(5) . ?
C12 N4 1.363(5) . ?
C13 N3 1.320(5) . ?
C13 N4 1.363(5) . ?
C13 C14 1.474(5) . ?
C14 C19 1.380(6) . ?
C14 C15 1.403(6) . ?
C15 C16 1.378(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.405(6) . ?
C18 C20 1.485(6) . ?
C19 H19 0.9300 . ?
C20 C24 1.401(6) . ?
C20 C21 1.403(6) . ?
C21 C22 1.388(6) . ?
C21 H21 0.9300 . ?
C22 N6 1.328(6) . ?
C22 H22 0.9300 . ?
C23 N6 1.353(5) . ?
C23 C24 1.376(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O6 1.215(9) . ?
C25 C26 1.460(10) . ?
C25 C30 1.471(9) . ?
C26 C27 1.334(10) . ?
C27 C28 1.485(10) . ?
C27 H27 0.9300 . ?
C28 O7 1.238(9) . ?
C28 C29 1.475(9) . ?
C29 C30 1.336(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
Cd1 N3 2.332(3) 7 ?
Cd1 N3 2.332(3) . ?
Cd1 N6 2.395(3) 6_575 ?
Cd1 N6 2.395(3) 3_754 ?
Cd1 N1 2.430(3) 3_654 ?
Cd1 N1 2.430(3) 6_565 ?
Cl2 O4W 1.359(8) . ?
Cl2 O4W 1.359(8) 7_557 ?
Cl2 O5 1.379(9) 7_557 ?
Cl2 O5 1.379(9) . ?
Cl2 O5W 1.387(8) 7_557 ?
Cl2 O5W 1.387(8) . ?
Cl2 O4 1.415(8) 7_557 ?
Cl2 O4 1.415(8) . ?
Cl1 Cl1 0.898(5) 7 ?
Cl1 O1 1.368(5) . ?
Cl1 O2 1.368(6) . ?
Cl1 O3 1.403(10) . ?
Cl1 O1 1.512(5) 7 ?
N1 Cd1 2.430(3) 4_465 ?
N2 N3 1.386(5) . ?
N4 N5 1.407(5) . ?
N5 H5A 0.8964 . ?
N5 H5B 0.8643 . ?
N6 Cd1 2.395(3) 4_475 ?
O1 Cl1 1.512(5) 7 ?
O2 Cl1 1.368(6) 7 ?
O5 O5 1.52(3) 7_557 ?
O4W O4W 1.68(4) 7_557 ?
O8 C31 1.479(10) . ?
O8 H8A 0.8190 . ?
C32 C31 1.511(10) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

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 C1 C2 123.8(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 116.2(4) . . ?
C2 C3 C6 122.2(4) . . ?
C4 C3 C6 121.6(4) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 124.0(4) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C7 C6 C11 118.2(4) . . ?
C7 C6 C3 121.3(4) . . ?
C11 C6 C3 120.4(4) . . ?
C6 C7 C8 120.7(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 120.0(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 119.4(4) . . ?
C9 C10 C12 118.4(4) . . ?
C11 C10 C12 122.1(4) . . ?
C6 C11 C10 121.0(4) . . ?
C6 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
N2 C12 N4 109.4(3) . . ?
N2 C12 C10 123.5(4) . . ?
N4 C12 C10 127.0(3) . . ?
N3 C13 N4 108.3(3) . . ?
N3 C13 C14 128.5(4) . . ?
N4 C13 C14 123.0(3) . . ?
C19 C14 C15 119.4(4) . . ?
C19 C14 C13 118.0(4) . . ?
C15 C14 C13 122.5(4) . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 121.2(5) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 117.6(4) . . ?
C17 C18 C20 122.2(4) . . ?
C19 C18 C20 120.1(4) . . ?
C14 C19 C18 121.9(4) . . ?
C14 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C24 C20 C21 115.8(4) . . ?
C24 C20 C18 121.1(4) . . ?
C21 C20 C18 123.1(4) . . ?
C22 C21 C20 119.3(4) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
N6 C22 C21 124.4(4) . . ?
N6 C22 H22 117.8 . . ?
C21 C22 H22 117.8 . . ?
N6 C23 C24 123.0(4) . . ?
N6 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C23 C24 C20 120.7(4) . . ?
C23 C24 H24 119.6 . . ?
C20 C24 H24 119.6 . . ?
O6 C25 C26 112.4(14) . . ?
O6 C25 C30 129.5(14) . . ?
C26 C25 C30 118.1(11) . . ?
C27 C26 C25 120.7(12) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H8A 86.7 . . ?
C25 C26 H8A 138.0 . . ?
H26 C26 H8A 46.3 . . ?
C26 C27 C28 121.7(12) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
O7 C28 C29 111.9(15) . . ?
O7 C28 C27 130.7(17) . . ?
C29 C28 C27 117.4(11) . . ?
C30 C29 C28 120.3(11) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 121.9(11) . . ?
C29 C30 H30 119.1 . . ?
C25 C30 H30 119.1 . . ?
N3 Cd1 N3 83.15(17) 7 . ?
N3 Cd1 N6 158.74(12) 7 6_575 ?
N3 Cd1 N6 87.50(12) . 6_575 ?
N3 Cd1 N6 87.50(12) 7 3_754 ?
N3 Cd1 N6 158.74(12) . 3_754 ?
N6 Cd1 N6 107.15(16) 6_575 3_754 ?
N3 Cd1 N1 111.26(12) 7 3_654 ?
N3 Cd1 N1 87.14(12) . 3_654 ?
N6 Cd1 N1 87.19(13) 6_575 3_654 ?
N6 Cd1 N1 78.50(12) 3_754 3_654 ?
N3 Cd1 N1 87.14(12) 7 6_565 ?
N3 Cd1 N1 111.26(12) . 6_565 ?
N6 Cd1 N1 78.50(13) 6_575 6_565 ?
N6 Cd1 N1 87.19(13) 3_754 6_565 ?
N1 Cd1 N1 155.87(15) 3_654 6_565 ?
O4W Cl2 O4W 76(2) . 7_557 ?
O4W Cl2 O5 129.6(11) . 7_557 ?
O4W Cl2 O5 132.4(13) 7_557 7_557 ?
O4W Cl2 O5 132.4(13) . . ?
O4W Cl2 O5 129.6(11) 7_557 . ?
O5 Cl2 O5 67.1(14) 7_557 . ?
O4W Cl2 O5W 100.3(10) . 7_557 ?
O4W Cl2 O5W 110.6(10) 7_557 7_557 ?
O5 Cl2 O5W 37.0(7) 7_557 7_557 ?
O5 Cl2 O5W 103.7(10) . 7_557 ?
O4W Cl2 O5W 110.6(10) . . ?
O4W Cl2 O5W 100.3(10) 7_557 . ?
O5 Cl2 O5W 103.7(10) 7_557 . ?
O5 Cl2 O5W 37.0(7) . . ?
O5W Cl2 O5W 140.6(10) 7_557 . ?
O4W Cl2 O4 112.4(13) . 7_557 ?
O4W Cl2 O4 38.3(11) 7_557 7_557 ?
O5 Cl2 O4 97.3(9) 7_557 7_557 ?
O5 Cl2 O4 107.4(8) . 7_557 ?
O5W Cl2 O4 91.6(8) 7_557 7_557 ?
O5W Cl2 O4 98.3(8) . 7_557 ?
O4W Cl2 O4 38.3(11) . . ?
O4W Cl2 O4 112.4(13) 7_557 . ?
O5 Cl2 O4 107.4(8) 7_557 . ?
O5 Cl2 O4 97.3(9) . . ?
O5W Cl2 O4 98.3(8) 7_557 . ?
O5W Cl2 O4 91.6(8) . . ?
O4 Cl2 O4 150.4(8) 7_557 . ?
Cl1 Cl1 O1 80.8(4) 7 . ?
Cl1 Cl1 O2 70.85(14) 7 . ?
O1 Cl1 O2 117.2(3) . . ?
Cl1 Cl1 O3 166.1(8) 7 . ?
O1 Cl1 O3 113.1(7) . . ?
O2 Cl1 O3 100.4(5) . . ?
Cl1 Cl1 O1 63.3(4) 7 7 ?
O1 Cl1 O1 106.5(3) . 7 ?
O2 Cl1 O1 108.3(3) . 7 ?
O3 Cl1 O1 111.3(7) . 7 ?
C1 N1 C5 116.4(4) . . ?
C1 N1 Cd1 126.8(3) . 4_465 ?
C5 N1 Cd1 116.4(3) . 4_465 ?
C12 N2 N3 107.1(3) . . ?
C13 N3 N2 108.4(3) . . ?
C13 N3 Cd1 138.3(3) . . ?
N2 N3 Cd1 110.5(2) . . ?
C12 N4 C13 106.8(3) . . ?
C12 N4 N5 126.3(4) . . ?
C13 N4 N5 126.8(3) . . ?
N4 N5 H5A 109.9 . . ?
N4 N5 H5B 91.9 . . ?
H5A N5 H5B 131.9 . . ?
C22 N6 C23 116.5(4) . . ?
C22 N6 Cd1 126.4(3) . 4_475 ?
C23 N6 Cd1 114.1(3) . 4_475 ?
Cl1 O1 Cl1 35.9(2) . 7 ?
Cl1 O2 Cl1 38.3(3) . 7 ?
Cl2 O5 O5 56.4(7) . 7_557 ?
Cl2 O4W O4W 51.9(11) . 7_557 ?
C31 O8 H8A 119.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O8 C31 C32 103(3) . . ?
O8 C31 H31A 111.2 . . ?
C32 C31 H31A 111.2 . . ?
O8 C31 H31B 111.2 . . ?
C32 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?

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
N1 C1 C2 C3 -0.3(7) . . . . ?
C1 C2 C3 C4 -2.4(7) . . . . ?
C1 C2 C3 C6 175.3(4) . . . . ?
C2 C3 C4 C5 2.9(7) . . . . ?
C6 C3 C4 C5 -174.9(4) . . . . ?
C3 C4 C5 N1 -0.8(8) . . . . ?
C2 C3 C6 C7 21.9(7) . . . . ?
C4 C3 C6 C7 -160.5(5) . . . . ?
C2 C3 C6 C11 -156.1(4) . . . . ?
C4 C3 C6 C11 21.5(7) . . . . ?
C11 C6 C7 C8 -0.9(8) . . . . ?
C3 C6 C7 C8 -179.0(5) . . . . ?
C6 C7 C8 C9 1.0(10) . . . . ?
C7 C8 C9 C10 0.7(9) . . . . ?
C8 C9 C10 C11 -2.5(8) . . . . ?
C8 C9 C10 C12 179.5(5) . . . . ?
C7 C6 C11 C10 -0.9(7) . . . . ?
C3 C6 C11 C10 177.2(4) . . . . ?
C9 C10 C11 C6 2.6(7) . . . . ?
C12 C10 C11 C6 -179.5(4) . . . . ?
C9 C10 C12 N2 28.9(6) . . . . ?
C11 C10 C12 N2 -149.1(4) . . . . ?
C9 C10 C12 N4 -151.9(4) . . . . ?
C11 C10 C12 N4 30.2(7) . . . . ?
N3 C13 C14 C19 -91.5(5) . . . . ?
N4 C13 C14 C19 82.5(5) . . . . ?
N3 C13 C14 C15 89.8(6) . . . . ?
N4 C13 C14 C15 -96.2(5) . . . . ?
C19 C14 C15 C16 1.5(7) . . . . ?
C13 C14 C15 C16 -179.8(5) . . . . ?
C14 C15 C16 C17 -2.2(8) . . . . ?
C15 C16 C17 C18 1.4(8) . . . . ?
C16 C17 C18 C19 0.0(7) . . . . ?
C16 C17 C18 C20 179.7(5) . . . . ?
C15 C14 C19 C18 -0.1(6) . . . . ?
C13 C14 C19 C18 -178.8(4) . . . . ?
C17 C18 C19 C14 -0.7(6) . . . . ?
C20 C18 C19 C14 179.6(4) . . . . ?
C17 C18 C20 C24 -165.1(4) . . . . ?
C19 C18 C20 C24 14.6(6) . . . . ?
C17 C18 C20 C21 16.4(6) . . . . ?
C19 C18 C20 C21 -164.0(4) . . . . ?
C24 C20 C21 C22 -4.7(6) . . . . ?
C18 C20 C21 C22 173.9(4) . . . . ?
C20 C21 C22 N6 0.1(7) . . . . ?
N6 C23 C24 C20 -0.3(7) . . . . ?
C21 C20 C24 C23 4.8(7) . . . . ?
C18 C20 C24 C23 -173.8(4) . . . . ?
O6 C25 C26 C27 -179.7(3) . . . . ?
C30 C25 C26 C27 0.4(4) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
C26 C27 C28 O7 -179.4(6) . . . . ?
C26 C27 C28 C29 0.6(9) . . . . ?
O7 C28 C29 C30 179.3(6) . . . . ?
C27 C28 C29 C30 -0.7(9) . . . . ?
C28 C29 C30 C25 0.7(9) . . . . ?
O6 C25 C30 C29 179.7(4) . . . . ?
C26 C25 C30 C29 -0.5(6) . . . . ?
C2 C1 N1 C5 2.5(7) . . . . ?
C2 C1 N1 Cd1 -170.6(3) . . . 4_465 ?
C4 C5 N1 C1 -1.9(7) . . . . ?
C4 C5 N1 Cd1 171.9(4) . . . 4_465 ?
N4 C12 N2 N3 1.0(4) . . . . ?
C10 C12 N2 N3 -179.7(4) . . . . ?
N4 C13 N3 N2 0.6(4) . . . . ?
C14 C13 N3 N2 175.4(4) . . . . ?
N4 C13 N3 Cd1 158.7(3) . . . . ?
C14 C13 N3 Cd1 -26.6(7) . . . . ?
C12 N2 N3 C13 -1.0(4) . . . . ?
C12 N2 N3 Cd1 -165.6(3) . . . . ?
N3 Cd1 N3 C13 -64.6(4) 7 . . . ?
N6 Cd1 N3 C13 134.6(4) 6_575 . . . ?
N6 Cd1 N3 C13 0.0(6) 3_754 . . . ?
N1 Cd1 N3 C13 47.2(4) 3_654 . . . ?
N1 Cd1 N3 C13 -148.8(4) 6_565 . . . ?
N3 Cd1 N3 N2 93.2(3) 7 . . . ?
N6 Cd1 N3 N2 -67.7(3) 6_575 . . . ?
N6 Cd1 N3 N2 157.7(3) 3_754 . . . ?
N1 Cd1 N3 N2 -155.0(3) 3_654 . . . ?
N1 Cd1 N3 N2 8.9(3) 6_565 . . . ?
N2 C12 N4 C13 -0.6(4) . . . . ?
C10 C12 N4 C13 -179.9(4) . . . . ?
N2 C12 N4 N5 -177.0(4) . . . . ?
C10 C12 N4 N5 3.7(7) . . . . ?
N3 C13 N4 C12 -0.1(4) . . . . ?
C14 C13 N4 C12 -175.2(4) . . . . ?
N3 C13 N4 N5 176.3(4) . . . . ?
C14 C13 N4 N5 1.2(7) . . . . ?
C21 C22 N6 C23 4.5(7) . . . . ?
C21 C22 N6 Cd1 -154.3(3) . . . 4_475 ?
C24 C23 N6 C22 -4.4(7) . . . . ?
C24 C23 N6 Cd1 157.0(4) . . . 4_475 ?
O2 Cl1 O1 Cl1 -62.8(3) . . . 7 ?
O3 Cl1 O1 Cl1 -178.9(7) . . . 7 ?
O1 Cl1 O1 Cl1 58.5(3) 7 . . 7 ?
O1 Cl1 O2 Cl1 68.4(5) . . . 7 ?
O3 Cl1 O2 Cl1 -168.8(9) . . . 7 ?
O1 Cl1 O2 Cl1 -52.0(4) 7 . . 7 ?
O4W Cl2 O5 O5 123.5(15) . . . 7_557 ?
O4W Cl2 O5 O5 -126.9(17) 7_557 . . 7_557 ?
O5W Cl2 O5 O5 5.4(16) 7_557 . . 7_557 ?
O5W Cl2 O5 O5 -171(3) . . . 7_557 ?
O4 Cl2 O5 O5 -90.7(13) 7_557 . . 7_557 ?
O4 Cl2 O5 O5 105.8(12) . . . 7_557 ?
O5 Cl2 O4W O4W -134.2(12) 7_557 . . 7_557 ?
O5 Cl2 O4W O4W 131.7(14) . . . 7_557 ?
O5W Cl2 O4W O4W -108.9(11) 7_557 . . 7_557 ?
O5W Cl2 O4W O4W 96.0(14) . . . 7_557 ?
O4 Cl2 O4W O4W -12.8(18) 7_557 . . 7_557 ?
O4 Cl2 O4W O4W 161(3) . . . 7_557 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.60
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_exp_647
_database_code_depnum_ccdc_archive 'CCDC 1041611'
_audit_update_record             
;
2014-12-30 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H41.2 Cd Cl2 N12 O10'
_chemical_formula_weight         1201.29

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 41 21 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'-x, -y, z+1/2'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'

_cell_length_a                   15.90821(18)
_cell_length_b                   15.90821(18)
_cell_length_c                   21.6184(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5471.00(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.03(11)
_cell_measurement_reflns_used    7798
_cell_measurement_theta_min      3.7370
_cell_measurement_theta_max      27.9830

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2444
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8714
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.03(11)
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15884
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         25.60
_reflns_number_total             5142
_reflns_number_gt                4709
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0728P)²+6.4632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_number_reflns         5142
_refine_ls_number_parameters     457
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.097
_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
C1 C 0.9134(3) 0.8594(3) 0.3588(2) 0.0225(10) Uani 1 1 d . . .
H1 H 0.9623 0.8880 0.3481 0.027 Uiso 1 1 calc R . .
C2 C 0.8845(3) 0.7978(3) 0.3189(2) 0.0223(10) Uani 1 1 d . . .
H2 H 0.9140 0.7857 0.2828 0.027 Uiso 1 1 calc R . .
C3 C 0.8108(3) 0.7537(3) 0.3328(2) 0.0214(10) Uani 1 1 d . . .
C4 C 0.7681(3) 0.7809(3) 0.3856(2) 0.0250(10) Uani 1 1 d . . .
H4 H 0.7165 0.7572 0.3956 0.030 Uiso 1 1 calc R . .
C5 C 0.8013(3) 0.8420(3) 0.4228(2) 0.0253(11) Uani 1 1 d . . .
H5 H 0.7712 0.8581 0.4577 0.030 Uiso 1 1 calc R . .
C6 C 0.7800(3) 0.6815(3) 0.2959(2) 0.0202(9) Uani 1 1 d . . .
C7 C 0.8095(3) 0.6651(3) 0.2365(2) 0.0270(11) Uani 1 1 d . . .
H7 H 0.8497 0.7004 0.2190 0.032 Uiso 1 1 calc R . .
C8 C 0.7799(4) 0.5973(4) 0.2032(2) 0.0351(13) Uani 1 1 d . . .
H8 H 0.7997 0.5880 0.1633 0.042 Uiso 1 1 calc R . .
C9 C 0.7209(3) 0.5428(4) 0.2285(2) 0.0308(12) Uani 1 1 d . . .
H9 H 0.7022 0.4964 0.2063 0.037 Uiso 1 1 calc R . .
C10 C 0.6902(3) 0.5588(3) 0.28779(18) 0.0188(9) Uani 1 1 d . . .
C11 C 0.7198(3) 0.6269(3) 0.32052(19) 0.0192(10) Uani 1 1 d . . .
H11 H 0.6993 0.6368 0.3601 0.023 Uiso 1 1 calc R . .
C12 C 0.6272(3) 0.5033(3) 0.31857(18) 0.0161(8) Uani 1 1 d . . .
C13 C 0.5767(3) 0.4083(3) 0.38105(18) 0.0165(9) Uani 1 1 d . . .
C14 C 0.5687(3) 0.3389(3) 0.42555(19) 0.0207(9) Uani 1 1 d . . .
C15 C 0.4970(4) 0.3370(4) 0.4630(2) 0.0333(12) Uani 1 1 d . . .
H15 H 0.4567 0.3790 0.4595 0.040 Uiso 1 1 calc R . .
C16 C 0.4862(3) 0.2732(4) 0.5051(3) 0.0442(15) Uani 1 1 d . . .
H16 H 0.4388 0.2729 0.5304 0.053 Uiso 1 1 calc R . .
C17 C 0.5450(3) 0.2089(3) 0.5106(3) 0.0348(13) Uani 1 1 d . . .
H17 H 0.5373 0.1665 0.5396 0.042 Uiso 1 1 calc R . .
C18 C 0.6167(3) 0.2084(3) 0.4717(2) 0.0235(10) Uani 1 1 d . . .
C19 C 0.6271(3) 0.2732(3) 0.4296(2) 0.0206(9) Uani 1 1 d . . .
H19 H 0.6736 0.2732 0.4036 0.025 Uiso 1 1 calc R . .
C20 C 0.6813(3) 0.1427(3) 0.4779(2) 0.0210(10) Uani 1 1 d . . .
C21 C 0.6909(3) 0.0950(3) 0.5318(2) 0.0273(11) Uani 1 1 d . . .
H21 H 0.6535 0.1017 0.5644 0.033 Uiso 1 1 calc R . .
C22 C 0.7564(3) 0.0376(3) 0.5364(2) 0.0278(11) Uani 1 1 d . . .
H22 H 0.7611 0.0066 0.5727 0.033 Uiso 1 1 calc R . .
C23 C 0.8027(3) 0.0670(3) 0.4394(2) 0.0288(11) Uani 1 1 d . . .
H23 H 0.8404 0.0575 0.4072 0.035 Uiso 1 1 calc R . .
C24 C 0.7389(3) 0.1248(3) 0.4303(2) 0.0297(12) Uani 1 1 d . . .
H24 H 0.7341 0.1522 0.3925 0.036 Uiso 1 1 calc R . .
Cd1 Cd 0.441149(18) 0.558851(18) 0.2500 0.01596(13) Uani 1 2 d S . .
Cl1 Cl 0.75192(17) 0.28055(17) 0.2506(3) 0.0449(10) Uani 0.50 1 d P . .
Cl2 Cl 0.12069(11) 0.87931(11) 0.2500 0.0635(7) Uani 1 2 d SD . .
N1 N 0.8756(2) 0.8802(3) 0.41147(16) 0.0222(8) Uani 1 1 d . . .
N2 N 0.5456(2) 0.5077(2) 0.31612(17) 0.0213(8) Uani 1 1 d . . .
N3 N 0.5127(2) 0.4468(3) 0.35555(17) 0.0214(8) Uani 1 1 d . . .
N4 N 0.6493(2) 0.4422(3) 0.35865(16) 0.0215(8) Uani 1 1 d . . .
N5 N 0.7316(3) 0.4214(3) 0.3783(2) 0.0418(13) Uani 1 1 d . . .
H5A H 0.7760 0.4533 0.3770 0.063 Uiso 1 1 d R . .
H5B H 0.7581 0.3913 0.3499 0.063 Uiso 1 1 d R . .
N6 N 0.8130(2) 0.0241(2) 0.49202(17) 0.0210(8) Uani 1 1 d . . .
O1 O 0.7765(4) 0.2371(4) 0.3027(2) 0.0762(17) Uani 1 1 d . . .
O2 O 0.6771(4) 0.3229(4) 0.2500 0.110(4) Uani 1 2 d S . .
O3 O 0.8033(10) 0.3491(8) 0.2399(9) 0.128(6) Uani 0.50 1 d P . .
O4 O 0.1001(6) 0.8232(6) 0.2977(4) 0.099(3) Uani 0.75 1 d PDU A 1
O5 O 0.1346(8) 0.9441(6) 0.2902(4) 0.121(3) Uani 0.75 1 d PDU A 1
C25 C 0.4932(8) 0.9319(8) 0.5587(7) 0.114(4) Uani 0.20 1 d PDU B 1
C26 C 0.4537(8) 1.0014(8) 0.5288(7) 0.114(4) Uani 0.20 1 d PDU B 1
H26 H 0.4191 1.0364 0.5520 0.136 Uiso 0.20 1 calc PR B 1
C27 C 0.4647(8) 1.0184(8) 0.4679(7) 0.140(7) Uani 0.20 1 d PDU B 1
H27 H 0.4380 1.0643 0.4499 0.168 Uiso 0.20 1 calc PR B 1
C28 C 0.5176(10) 0.9653(10) 0.4316(7) 0.153(5) Uani 0.20 1 d PDU B 1
C29 C 0.5597(11) 0.8927(11) 0.4608(9) 0.146(5) Uani 0.20 1 d PDU B 1
H29 H 0.5942 0.8578 0.4374 0.175 Uiso 0.20 1 calc PR B 1
C30 C 0.5480(9) 0.8774(10) 0.5209(9) 0.130(13) Uani 0.20 1 d PDU B 1
H30 H 0.5748 0.8318 0.5392 0.156 Uiso 0.20 1 calc PR B 1
O6 O 0.4861(14) 0.9121(14) 0.6139(7) 0.114(7) Uani 0.20 1 d PDU B 1
O7 O 0.5312(16) 0.9768(17) 0.3759(7) 0.155(5) Uani 0.20 1 d PDU B 1
O4W O 0.1486(15) 0.7989(8) 0.2620(12) 0.085(8) Uani 0.25 1 d PDU A 2
O5W O 0.0767(13) 0.9506(10) 0.2702(9) 0.071(6) Uani 0.25 1 d PDU A 2
C25W C 0.4932(8) 0.9319(8) 0.5587(7) 0.114(4) Uani 0.30 1 d PDU C 2
H25W H 0.4856 0.9201 0.6005 0.137 Uiso 0.30 1 calc PR C 2
C26W C 0.4537(8) 1.0014(8) 0.5288(7) 0.114(4) Uani 0.30 1 d PDU C 2
H26W H 0.4191 1.0364 0.5520 0.136 Uiso 0.30 1 calc PR C 2
C27W C 0.4647(8) 1.0184(8) 0.4679(7) 0.140(7) Uani 0.30 1 d PDU C 2
C28W C 0.5176(10) 0.9653(10) 0.4316(7) 0.153(5) Uani 0.30 1 d PDU C 2
H28W H 0.5255 0.9763 0.3897 0.184 Uiso 0.30 1 calc PR C 2
C29W C 0.5567(11) 0.8978(11) 0.4588(8) 0.145(5) Uani 0.30 1 d PDU C 2
H29W H 0.5915 0.8626 0.4359 0.174 Uiso 0.30 1 calc PR C 2
C30W C 0.5434(9) 0.8835(9) 0.5210(8) 0.143(5) Uani 0.30 1 d PDU C 2
O6W O 0.4224(13) 1.0907(11) 0.4385(11) 0.160(6) Uani 0.30 1 d PDU C 2
H6W H 0.4472 1.1340 0.4480 0.239 Uiso 0.30 1 d PR C 2
O7W O 0.5837(12) 0.8115(11) 0.5509(10) 0.144(6) Uani 0.30 1 d PDU C 2
H7W H 0.5678 0.7680 0.5344 0.217 Uiso 0.30 1 calc PR C 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
C1 N1 1.330(6) . ?
C1 C2 1.384(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.399(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(6) . ?
C3 C6 1.482(6) . ?
C4 C5 1.368(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.352(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(6) . ?
C6 C11 1.398(6) . ?
C7 C8 1.380(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(6) . ?
C10 C12 1.492(6) . ?
C11 H11 0.9300 . ?
C12 N2 1.301(6) . ?
C12 N4 1.349(6) . ?
C13 N3 1.309(5) . ?
C13 N4 1.365(6) . ?
C13 C14 1.470(6) . ?
C14 C15 1.399(7) . ?
C14 C19 1.400(6) . ?
C15 C16 1.375(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.416(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(7) . ?
C18 C20 1.473(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.398(6) . ?
C20 C24 1.406(7) . ?
C21 C22 1.390(7) . ?
C21 H21 0.9300 . ?
C22 N6 1.333(6) . ?
C22 H22 0.9300 . ?
C23 N6 1.337(6) . ?
C23 C24 1.384(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
Cd1 N2 2.338(4) 5_665 ?
Cd1 N2 2.338(4) . ?
Cd1 N1 2.385(3) 7_464 ?
Cd1 N1 2.385(3) 3_465 ?
Cd1 N6 2.435(4) 3_455 ?
Cd1 N6 2.435(4) 7_564 ?
Cl1 Cl1 0.731(6) 5_665 ?
Cl1 O2 1.368(8) . ?
Cl1 O1 1.378(7) . ?
Cl1 O3 1.382(13) . ?
Cl1 O1 1.478(7) 5_665 ?
Cl1 O3 2.098(14) 5_665 ?
Cl2 O5 1.366(8) 5_665 ?
Cl2 O5 1.366(8) . ?
Cl2 O4W 1.379(10) . ?
Cl2 O4W 1.379(10) 5_665 ?
Cl2 O5W 1.402(10) . ?
Cl2 O5W 1.402(10) 5_665 ?
Cl2 O4 1.403(7) . ?
Cl2 O4 1.403(7) 5_665 ?
N1 Cd1 2.385(3) 2_655 ?
N2 N3 1.393(5) . ?
N4 N5 1.416(5) . ?
N5 H5A 0.8703 . ?
N5 H5B 0.8847 . ?
N6 Cd1 2.435(4) 2_645 ?
O1 Cl1 1.478(7) 5_665 ?
O2 Cl1 1.368(8) 5_665 ?
O3 Cl1 2.098(14) 5_665 ?
C25 O6 1.240(9) . ?
C25 C26 1.426(7) . ?
C25 C30 1.476(9) . ?
C26 C27 1.357(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.427(7) . ?
C27 H27 0.9300 . ?
C28 O7 1.236(9) . ?
C28 C29 1.477(9) . ?
C29 C30 1.335(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
O4W O4W 1.29(4) 5_665 ?
O5W O5W 1.07(4) 5_665 ?
C29W C30W 1.380(10) . ?
C29W H29W 0.9300 . ?
C30W O7W 1.462(9) . ?
O6W H6W 0.8200 . ?
O7W H7W 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 C1 C2 124.0(4) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 120.0(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 115.3(4) . . ?
C4 C3 C6 121.3(4) . . ?
C2 C3 C6 123.3(4) . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C11 117.8(4) . . ?
C7 C6 C3 122.0(4) . . ?
C11 C6 C3 120.2(4) . . ?
C8 C7 C6 120.8(5) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 119.0(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 C12 117.8(4) . . ?
C9 C10 C12 122.5(4) . . ?
C10 C11 C6 121.8(4) . . ?
C10 C11 H11 119.1 . . ?
C6 C11 H11 119.1 . . ?
N2 C12 N4 108.9(4) . . ?
N2 C12 C10 128.4(4) . . ?
N4 C12 C10 122.5(4) . . ?
N3 C13 N4 108.9(4) . . ?
N3 C13 C14 124.0(4) . . ?
N4 C13 C14 127.1(4) . . ?
C15 C14 C19 119.2(4) . . ?
C15 C14 C13 117.7(4) . . ?
C19 C14 C13 122.9(4) . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 C20 120.3(4) . . ?
C17 C18 C20 120.8(4) . . ?
C18 C19 C14 121.1(4) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C21 C20 C24 115.4(4) . . ?
C21 C20 C18 122.5(4) . . ?
C24 C20 C18 122.1(4) . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
N6 C22 C21 124.1(4) . . ?
N6 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
N6 C23 C24 123.3(4) . . ?
N6 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C20 120.6(4) . . ?
C23 C24 H24 119.7 . . ?
C20 C24 H24 119.7 . . ?
N2 Cd1 N2 83.04(18) 5_665 . ?
N2 Cd1 N1 87.80(12) 5_665 7_464 ?
N2 Cd1 N1 158.69(13) . 7_464 ?
N2 Cd1 N1 158.69(13) 5_665 3_465 ?
N2 Cd1 N1 87.80(12) . 3_465 ?
N1 Cd1 N1 106.75(18) 7_464 3_465 ?
N2 Cd1 N6 87.13(13) 5_665 3_455 ?
N2 Cd1 N6 111.30(13) . 3_455 ?
N1 Cd1 N6 87.30(14) 7_464 3_455 ?
N1 Cd1 N6 78.33(14) 3_465 3_455 ?
N2 Cd1 N6 111.30(13) 5_665 7_564 ?
N2 Cd1 N6 87.13(13) . 7_564 ?
N1 Cd1 N6 78.33(14) 7_464 7_564 ?
N1 Cd1 N6 87.30(14) 3_465 7_564 ?
N6 Cd1 N6 155.86(17) 3_455 7_564 ?
Cl1 Cl1 O2 74.50(15) 5_665 . ?
Cl1 Cl1 O1 82.9(8) 5_665 . ?
O2 Cl1 O1 120.2(4) . . ?
Cl1 Cl1 O3 165.6(13) 5_665 . ?
O2 Cl1 O3 97.1(6) . . ?
O1 Cl1 O3 111.5(9) . . ?
Cl1 Cl1 O1 67.7(8) 5_665 5_665 ?
O2 Cl1 O1 113.4(4) . 5_665 ?
O1 Cl1 O1 107.2(4) . 5_665 ?
O3 Cl1 O1 106.5(9) . 5_665 ?
Cl1 Cl1 O3 9.4(8) 5_665 5_665 ?
O2 Cl1 O3 69.3(4) . 5_665 ?
O1 Cl1 O3 79.6(6) . 5_665 ?
O3 Cl1 O3 166.0(10) . 5_665 ?
O1 Cl1 O3 77.1(6) 5_665 5_665 ?
O5 Cl2 O5 130.5(11) 5_665 . ?
O5 Cl2 O4W 102.3(12) 5_665 . ?
O5 Cl2 O4W 121.9(12) . . ?
O5 Cl2 O4W 121.9(12) 5_665 5_665 ?
O5 Cl2 O4W 102.3(12) . 5_665 ?
O4W Cl2 O4W 56(2) . 5_665 ?
O5 Cl2 O5W 87.3(12) 5_665 . ?
O5 Cl2 O5W 43.3(8) . . ?
O4W Cl2 O5W 148.5(14) . . ?
O4W Cl2 O5W 141.4(14) 5_665 . ?
O5 Cl2 O5W 43.3(8) 5_665 5_665 ?
O5 Cl2 O5W 87.3(12) . 5_665 ?
O4W Cl2 O5W 141.4(14) . 5_665 ?
O4W Cl2 O5W 148.5(14) 5_665 5_665 ?
O5W Cl2 O5W 44.8(17) . 5_665 ?
O5 Cl2 O4 100.9(6) 5_665 . ?
O5 Cl2 O4 92.9(6) . . ?
O4W Cl2 O4 49.2(10) . . ?
O4W Cl2 O4 98.6(12) 5_665 . ?
O5W Cl2 O4 99.7(10) . . ?
O5W Cl2 O4 111.0(10) 5_665 . ?
O5 Cl2 O4 92.9(6) 5_665 5_665 ?
O5 Cl2 O4 100.9(6) . 5_665 ?
O4W Cl2 O4 98.6(12) . 5_665 ?
O4W Cl2 O4 49.2(10) 5_665 5_665 ?
O5W Cl2 O4 111.0(10) . 5_665 ?
O5W Cl2 O4 99.7(10) 5_665 5_665 ?
O4 Cl2 O4 146.9(8) . 5_665 ?
C1 N1 C5 116.1(4) . . ?
C1 N1 Cd1 126.2(3) . 2_655 ?
C5 N1 Cd1 114.8(3) . 2_655 ?
C12 N2 N3 108.2(4) . . ?
C12 N2 Cd1 138.8(3) . . ?
N3 N2 Cd1 110.5(3) . . ?
C13 N3 N2 106.9(4) . . ?
C12 N4 C13 107.0(3) . . ?
C12 N4 N5 127.1(4) . . ?
C13 N4 N5 125.7(4) . . ?
N4 N5 H5A 127.2 . . ?
N4 N5 H5B 111.1 . . ?
H5A N5 H5B 84.7 . . ?
C22 N6 C23 116.6(4) . . ?
C22 N6 Cd1 127.0(3) . 2_645 ?
C23 N6 Cd1 116.0(3) . 2_645 ?
Cl1 O1 Cl1 29.4(2) . 5_665 ?
Cl1 O2 Cl1 31.0(3) 5_665 . ?
Cl1 O3 Cl1 5.0(4) . 5_665 ?
O6 C25 C26 126.3(13) . . ?
O6 C25 C30 116.0(13) . . ?
C26 C25 C30 117.7(9) . . ?
C27 C26 C25 122.5(9) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C28 119.5(8) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
O7 C28 C27 123.4(13) . . ?
O7 C28 C29 116.9(13) . . ?
C27 C28 C29 119.7(9) . . ?
C30 C29 C28 119.7(13) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 120.9(13) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
O4W O4W Cl2 62.1(10) 5_665 . ?
O5W O5W Cl2 67.6(9) 5_665 . ?
C30W C29W H29W 120.7 . . ?
C29W C30W O7W 119.6(12) . . ?
C30W O7W H7W 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
N1 C1 C2 C3 0.6(8) . . . . ?
C1 C2 C3 C4 4.5(7) . . . . ?
C1 C2 C3 C6 -173.9(4) . . . . ?
C2 C3 C4 C5 -5.0(7) . . . . ?
C6 C3 C4 C5 173.4(4) . . . . ?
C3 C4 C5 N1 0.5(8) . . . . ?
C4 C3 C6 C7 165.2(5) . . . . ?
C2 C3 C6 C7 -16.5(7) . . . . ?
C4 C3 C6 C11 -15.2(7) . . . . ?
C2 C3 C6 C11 163.1(5) . . . . ?
C11 C6 C7 C8 0.2(7) . . . . ?
C3 C6 C7 C8 179.8(5) . . . . ?
C6 C7 C8 C9 -1.1(9) . . . . ?
C7 C8 C9 C10 1.6(9) . . . . ?
C8 C9 C10 C11 -1.3(7) . . . . ?
C8 C9 C10 C12 -179.7(5) . . . . ?
C9 C10 C11 C6 0.4(7) . . . . ?
C12 C10 C11 C6 178.9(4) . . . . ?
C7 C6 C11 C10 0.1(7) . . . . ?
C3 C6 C11 C10 -179.5(4) . . . . ?
C11 C10 C12 N2 92.6(5) . . . . ?
C9 C10 C12 N2 -89.0(6) . . . . ?
C11 C10 C12 N4 -82.1(6) . . . . ?
C9 C10 C12 N4 96.4(5) . . . . ?
N3 C13 C14 C15 -29.2(6) . . . . ?
N4 C13 C14 C15 152.0(5) . . . . ?
N3 C13 C14 C19 147.5(4) . . . . ?
N4 C13 C14 C19 -31.3(7) . . . . ?
C19 C14 C15 C16 2.7(8) . . . . ?
C13 C14 C15 C16 179.5(5) . . . . ?
C14 C15 C16 C17 -1.1(9) . . . . ?
C15 C16 C17 C18 -0.8(10) . . . . ?
C16 C17 C18 C19 1.1(8) . . . . ?
C16 C17 C18 C20 178.0(5) . . . . ?
C17 C18 C19 C14 0.6(7) . . . . ?
C20 C18 C19 C14 -176.3(4) . . . . ?
C15 C14 C19 C18 -2.5(7) . . . . ?
C13 C14 C19 C18 -179.2(4) . . . . ?
C19 C18 C20 C21 156.3(5) . . . . ?
C17 C18 C20 C21 -20.6(8) . . . . ?
C19 C18 C20 C24 -22.3(8) . . . . ?
C17 C18 C20 C24 160.9(5) . . . . ?
C24 C20 C21 C22 2.8(7) . . . . ?
C18 C20 C21 C22 -175.9(5) . . . . ?
C20 C21 C22 N6 0.2(8) . . . . ?
N6 C23 C24 C20 1.2(9) . . . . ?
C21 C20 C24 C23 -3.5(8) . . . . ?
C18 C20 C24 C23 175.2(5) . . . . ?
C2 C1 N1 C5 -5.2(7) . . . . ?
C2 C1 N1 Cd1 154.3(4) . . . 2_655 ?
C4 C5 N1 C1 4.7(7) . . . . ?
C4 C5 N1 Cd1 -157.2(4) . . . 2_655 ?
N4 C12 N2 N3 -0.6(5) . . . . ?
C10 C12 N2 N3 -175.8(4) . . . . ?
N4 C12 N2 Cd1 -159.8(3) . . . . ?
C10 C12 N2 Cd1 24.9(7) . . . . ?
N2 Cd1 N2 C12 65.7(4) 5_665 . . . ?
N1 Cd1 N2 C12 0.5(7) 7_464 . . . ?
N1 Cd1 N2 C12 -133.6(5) 3_465 . . . ?
N6 Cd1 N2 C12 149.9(4) 3_455 . . . ?
N6 Cd1 N2 C12 -46.2(5) 7_564 . . . ?
N2 Cd1 N2 N3 -93.3(3) 5_665 . . . ?
N1 Cd1 N2 N3 -158.5(3) 7_464 . . . ?
N1 Cd1 N2 N3 67.5(3) 3_465 . . . ?
N6 Cd1 N2 N3 -9.1(3) 3_455 . . . ?
N6 Cd1 N2 N3 154.9(3) 7_564 . . . ?
N4 C13 N3 N2 -0.6(5) . . . . ?
C14 C13 N3 N2 -179.5(4) . . . . ?
C12 N2 N3 C13 0.7(5) . . . . ?
Cd1 N2 N3 C13 166.3(3) . . . . ?
N2 C12 N4 C13 0.2(5) . . . . ?
C10 C12 N4 C13 175.8(4) . . . . ?
N2 C12 N4 N5 -174.8(5) . . . . ?
C10 C12 N4 N5 0.7(7) . . . . ?
N3 C13 N4 C12 0.2(5) . . . . ?
C14 C13 N4 C12 179.2(4) . . . . ?
N3 C13 N4 N5 175.4(4) . . . . ?
C14 C13 N4 N5 -5.7(7) . . . . ?
C21 C22 N6 C23 -2.6(8) . . . . ?
C21 C22 N6 Cd1 170.4(4) . . . 2_645 ?
C24 C23 N6 C22 1.9(8) . . . . ?
C24 C23 N6 Cd1 -171.9(4) . . . 2_645 ?
O2 Cl1 O1 Cl1 67.4(5) . . . 5_665 ?
O3 Cl1 O1 Cl1 179.9(11) . . . 5_665 ?
O1 Cl1 O1 Cl1 -64.0(6) 5_665 . . 5_665 ?
O3 Cl1 O1 Cl1 8.9(6) 5_665 . . 5_665 ?
O1 Cl1 O2 Cl1 -72.0(9) . . . 5_665 ?
O3 Cl1 O2 Cl1 168.1(15) . . . 5_665 ?
O1 Cl1 O2 Cl1 56.6(8) 5_665 . . 5_665 ?
O3 Cl1 O2 Cl1 -8.3(10) 5_665 . . 5_665 ?
O2 Cl1 O3 Cl1 -53(4) . . . 5_665 ?
O1 Cl1 O3 Cl1 -180(100) . . . 5_665 ?
O1 Cl1 O3 Cl1 64(4) 5_665 . . 5_665 ?
O3 Cl1 O3 Cl1 -39.1(17) 5_665 . . 5_665 ?
O6 C25 C26 C27 -179.8(4) . . . . ?
C30 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C28 0.0(2) . . . . ?
C26 C27 C28 O7 -179.7(5) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
O7 C28 C29 C30 179.5(6) . . . . ?
C27 C28 C29 C30 -0.1(8) . . . . ?
C28 C29 C30 C25 0.3(9) . . . . ?
O6 C25 C30 C29 179.6(6) . . . . ?
C26 C25 C30 C29 -0.3(7) . . . . ?
O5 Cl2 O4W O4W 120(2) 5_665 . . 5_665 ?
O5 Cl2 O4W O4W -83(2) . . . 5_665 ?
O5W Cl2 O4W O4W -134(2) . . . 5_665 ?
O5W Cl2 O4W O4W 143.2(18) 5_665 . . 5_665 ?
O4 Cl2 O4W O4W -146(3) . . . 5_665 ?
O4 Cl2 O4W O4W 26(2) 5_665 . . 5_665 ?
O5 Cl2 O5W O5W -9(2) 5_665 . . 5_665 ?
O5 Cl2 O5W O5W 166(3) . . . 5_665 ?
O4W Cl2 O5W O5W -119(3) . . . 5_665 ?
O4W Cl2 O5W O5W 133(2) 5_665 . . 5_665 ?
O4 Cl2 O5W O5W -110(2) . . . 5_665 ?
O4 Cl2 O5W O5W 83(2) 5_665 . . 5_665 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.60
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.092
