# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182

_publ_section_title              
;Assembly of CdI2-Type Coordination Networks from
Triangular Ligand and Octahedral Metal Center: Topological Analysis and
Potential Framework Porosity
;
_publ_contact_author_name        'Prof. Cheng-Yong Su'
_publ_contact_author_email       CESSCY@MAIL.SYSU.EDU.CN
loop_
_publ_author_name
'Cheng-Yong Su'
'Jian-Yong Zhang'
'Yong-Ru Liu'
'Ye-Xiang Tong'
;
Qing-Yuan Yang
;
'Cunyuan Zhao'
'Sheng-Run Zheng'

# Attachment 'Compds new.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 654162'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H51 Cd N18 O3.67 S'
_chemical_formula_weight         1311.38

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'
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'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P-3c1

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

_cell_length_a                   32.5392(6)
_cell_length_b                   32.5392(6)
_cell_length_c                   14.4167(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     13219.3(12)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3869
_cell_measurement_theta_min      3.0655
_cell_measurement_theta_max      61.9710

_exptl_crystal_description       Block
_exptl_crystal_colour            Corless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4034
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_T_min  0.5540
_exptl_absorpt_correction_T_max  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       '\w and \p scan'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28640
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.1057
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         6.14
_diffrn_reflns_theta_max         62.13
_reflns_number_total             6824
_reflns_number_gt                2917
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

Two anions, CH~3~C~6~H~5~SO~3~^-^, are disordered
over fractional sites
which could not be well refined.
Restraints were applied as following: SADI for all S-O distances
to make them
approximately equal (6 restraints). FLAT for the benzene ring and the S and
methyl C atoms to make them coplanar (10 restraints).
DFIX of 1.38 with the
esd of 0.02 for C-C bonds within
the benzene rings to make them comparable (12 restraints). SIMU and ISOR
for all anionic atoms to allow their Uij components approximate to isotropic
behavior and similarity (132 plus 150 restraints). Hydrogen atoms of water
molecule was not added.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+45.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6824
_refine_ls_number_parameters     582
_refine_ls_number_restraints     310
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2083
_refine_ls_wR_factor_gt          0.1855
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001

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 0.0000 1.0000 1.0000 0.0802(4) Uani 1 6 d S . .
Cd2 Cd 0.3333 0.6667 0.87496(5) 0.05678(18) Uani 1 3 d S . .
N1 N 0.06773(14) 1.01972(15) 0.9094(4) 0.0816(18) Uani 1 1 d . . .
N2 N 0.13832(15) 1.03180(16) 0.8719(4) 0.087(2) Uani 1 1 d . . .
N3 N 0.61849(13) 1.26767(14) 1.0289(4) 0.0638(14) Uani 1 1 d . . .
N4 N 0.56215(13) 1.20066(14) 0.9698(4) 0.0657(15) Uani 1 1 d . . .
N5 N 0.31809(13) 0.71969(13) 0.7921(4) 0.0613(14) Uani 1 1 d . . .
N6 N 0.31020(14) 0.78231(13) 0.7744(4) 0.0624(14) Uani 1 1 d . . .
N7 N 0.29477(14) 0.96818(14) 0.8502(4) 0.085(2) Uani 1 1 d . . .
N8 N 0.34360(14) 1.04918(14) 0.8954(5) 0.086(2) Uani 1 1 d . . .
N9 N 0.37819(14) 1.00056(14) 0.8728(4) 0.0758(18) Uani 1 1 d . . .
C1 C 0.09747(18) 1.00436(19) 0.9176(5) 0.084(2) Uani 1 1 d . . .
H1A H 0.0911 0.9769 0.9519 0.101 Uiso 1 1 calc R . .
C2 C 0.0903(2) 1.0587(2) 0.8561(6) 0.109(3) Uani 1 1 d . . .
H2A H 0.0772 1.0780 0.8391 0.130 Uiso 1 1 calc R . .
C3 C 0.1327(2) 1.0671(2) 0.8302(6) 0.115(3) Uani 1 1 d . . .
H3A H 0.1546 1.0920 0.7912 0.138 Uiso 1 1 calc R . .
C4 C 0.18007(16) 1.02734(19) 0.8702(5) 0.080(2) Uani 1 1 d . . .
C5 C 0.2241(2) 1.06707(19) 0.8740(6) 0.102(3) Uani 1 1 d . . .
H5A H 0.2271 1.0977 0.8762 0.123 Uiso 1 1 calc R . .
C6 C 0.26402(19) 1.06239(18) 0.8745(6) 0.102(3) Uani 1 1 d . . .
H6A H 0.2947 1.0898 0.8762 0.122 Uiso 1 1 calc R . .
C7 C 0.25905(18) 1.01627(18) 0.8724(6) 0.091(3) Uani 1 1 d . . .
C8 C 0.21321(18) 0.97728(18) 0.8690(6) 0.097(3) Uani 1 1 d . . .
H8A H 0.2093 0.9463 0.8675 0.117 Uiso 1 1 calc R . .
C9 C 0.17455(18) 0.98177(18) 0.8677(5) 0.087(3) Uani 1 1 d . . .
H9A H 0.1438 0.9545 0.8651 0.104 Uiso 1 1 calc R . .
C10 C 0.30151(18) 1.01109(18) 0.8731(6) 0.092(3) Uani 1 1 d . . .
C12 C 0.38076(18) 1.04250(17) 0.8919(5) 0.077(2) Uani 1 1 d . . .
C14 C 0.33449(18) 0.96484(17) 0.8523(6) 0.087(3) Uani 1 1 d . . .
C16 C 0.42764(17) 1.08279(17) 0.9159(5) 0.072(2) Uani 1 1 d . . .
C17 C 0.43269(19) 1.12592(18) 0.9389(6) 0.089(3) Uani 1 1 d . . .
H17A H 0.4053 1.1292 0.9410 0.107 Uiso 1 1 calc R . .
C18 C 0.47585(17) 1.16419(19) 0.9588(5) 0.079(2) Uani 1 1 d . . .
H18A H 0.4781 1.1934 0.9766 0.095 Uiso 1 1 calc R . .
C19 C 0.51621(18) 1.16053(16) 0.9533(5) 0.070(2) Uani 1 1 d . . .
C20 C 0.51306(19) 1.11818(19) 0.9281(6) 0.096(3) Uani 1 1 d . . .
H20A H 0.5408 1.1157 0.9230 0.115 Uiso 1 1 calc R . .
C21 C 0.46757(18) 1.07831(18) 0.9100(5) 0.083(2) Uani 1 1 d . . .
H21A H 0.4647 1.0487 0.8938 0.100 Uiso 1 1 calc R . .
C22 C 0.57253(16) 1.23511(16) 1.0324(5) 0.0627(18) Uani 1 1 d . . .
H22A H 0.5502 1.2361 1.0735 0.075 Uiso 1 1 calc R . .
C23 C 0.6363(2) 1.2528(2) 0.9596(5) 0.086(2) Uani 1 1 d . . .
H23A H 0.6683 1.2697 0.9389 0.103 Uiso 1 1 calc R . .
C24 C 0.6025(2) 1.21074(19) 0.9240(5) 0.086(2) Uani 1 1 d . . .
H24A H 0.6063 1.1924 0.8772 0.103 Uiso 1 1 calc R . .
C25 C 0.32853(17) 0.91724(16) 0.8289(5) 0.079(2) Uani 1 1 d . . .
C26 C 0.36644(18) 0.90974(18) 0.8292(6) 0.085(2) Uani 1 1 d . . .
H26A H 0.3969 0.9354 0.8452 0.102 Uiso 1 1 calc R . .
C27 C 0.36230(17) 0.86692(17) 0.8076(5) 0.077(2) Uani 1 1 d . . .
H27A H 0.3893 0.8631 0.8031 0.092 Uiso 1 1 calc R . .
C28 C 0.31672(18) 0.82927(16) 0.7925(5) 0.0690(19) Uani 1 1 d . . .
C29 C 0.27818(17) 0.83551(18) 0.7894(6) 0.096(3) Uani 1 1 d . . .
H29A H 0.2476 0.8098 0.7749 0.116 Uiso 1 1 calc R . .
C30 C 0.28479(19) 0.88000(18) 0.8078(6) 0.089(3) Uani 1 1 d . . .
H30A H 0.2583 0.8848 0.8057 0.107 Uiso 1 1 calc R . .
C31 C 0.33656(17) 0.76513(16) 0.8077(5) 0.0631(17) Uani 1 1 d . . .
H31A H 0.3657 0.7838 0.8395 0.076 Uiso 1 1 calc R . .
C32 C 0.27767(18) 0.70715(17) 0.7451(4) 0.0697(18) Uani 1 1 d . . .
H32A H 0.2565 0.6761 0.7226 0.084 Uiso 1 1 calc R . .
C33 C 0.27161(19) 0.74449(18) 0.7345(5) 0.087(2) Uani 1 1 d . . .
H33A H 0.2456 0.7448 0.7051 0.105 Uiso 1 1 calc R . .
O1 O 1.1587(3) 0.4811(3) 0.2918(9) 0.086(3) Uani 0.33 1 d PDU . .
O2 O 1.1613(2) 0.55073(19) 0.2877(6) 0.0477(18) Uani 0.43 1 d PDU . .
O3 O 1.1323(6) 0.5056(6) 0.1816(8) 0.080(4) Uani 0.23 1 d PDU . .
S1 S 1.13903(11) 0.50687(13) 0.27098(12) 0.0739(14) Uani 0.33 1 d PDU . .
C34 C 1.08163(12) 0.4761(3) 0.31801(11) 0.063(4) Uani 0.33 1 d PDU . .
C35 C 1.0618(3) 0.4293(4) 0.3434(3) 0.066(4) Uani 0.33 1 d PDU . .
H35A H 1.0780 0.4120 0.3368 0.079 Uiso 0.33 1 calc PR . .
C36 C 1.0157(3) 0.4091(5) 0.3800(4) 0.091(5) Uani 0.33 1 d PDU . .
H36A H 1.0013 0.3767 0.3979 0.109 Uiso 0.33 1 calc PR . .
C37 C 0.9884(4) 0.4310(4) 0.3931(4) 0.103(4) Uani 0.33 1 d PDU . .
C38 C 1.0128(4) 0.4767(5) 0.3646(4) 0.107(5) Uani 0.33 1 d PDU . .
H38A H 0.9969 0.4943 0.3706 0.129 Uiso 0.33 1 calc PR . .
C39 C 1.0586(3) 0.5012(4) 0.3275(4) 0.073(4) Uani 0.33 1 d PDU . .
H39A H 1.0729 0.5336 0.3098 0.088 Uiso 0.33 1 calc PR . .
C40 C 0.9436(5) 0.4136(7) 0.4283(5) 0.100(4) Uani 0.33 1 d PDU . .
H40A H 0.9358 0.4391 0.4305 0.150 Uiso 0.33 1 calc PR . .
H40B H 0.9422 0.4014 0.4911 0.150 Uiso 0.33 1 calc PR . .
H40C H 0.9207 0.3879 0.3885 0.150 Uiso 0.33 1 calc PR . .
O4 O 1.0628(4) 0.1769(3) 0.3912(10) 0.051(2) Uani 0.27 1 d PDU A 1
O5 O 1.0923(16) 0.231(2) 0.2705(11) 0.078(4) Uani 0.07 1 d PDU A 1
O6 O 1.1221(8) 0.2670(8) 0.394(3) 0.077(4) Uani 0.10 1 d PDU A 1
S2 S 1.0811(3) 0.2247(3) 0.3659(5) 0.083(2) Uani 0.17 1 d PDU A 1
C41 C 1.0348(5) 0.2389(5) 0.3817(5) 0.062(6) Uani 0.17 1 d PDU A 1
C42 C 0.9887(4) 0.2028(7) 0.3991(13) 0.069(6) Uani 0.17 1 d PDU A 1
H42A H 0.9816 0.1708 0.4032 0.083 Uiso 0.17 1 calc PR A 1
C43 C 0.9527(6) 0.2139(5) 0.4106(19) 0.079(6) Uani 0.17 1 d PDU A 1
H43A H 0.9209 0.1896 0.4218 0.095 Uiso 0.17 1 calc PR A 1
C44 C 0.9643(6) 0.2612(5) 0.4055(18) 0.074(4) Uani 0.17 1 d PDU A 1
C45 C 1.0104(4) 0.2977(7) 0.3889(18) 0.070(6) Uani 0.17 1 d PDU A 1
H45A H 1.0175 0.3297 0.3852 0.084 Uiso 0.17 1 calc PR A 1
C46 C 1.0460(6) 0.2857(5) 0.3779(16) 0.047(5) Uani 0.17 1 d PDU A 1
H46A H 1.0779 0.3099 0.3677 0.056 Uiso 0.17 1 calc PR A 1
C47 C 0.9268(12) 0.2793(12) 0.418(2) 0.075(5) Uani 0.17 1 d PDU A 1
H47A H 0.8957 0.2523 0.4340 0.112 Uiso 0.17 1 calc PR A 1
H47B H 0.9244 0.2936 0.3599 0.112 Uiso 0.17 1 calc PR A 1
H47C H 0.9375 0.3030 0.4677 0.112 Uiso 0.17 1 calc PR A 1
O7 O 1.0530(18) 0.1849(19) 0.382(4) 0.059(4) Uani 0.07 1 d PU B 2
O2W O 1.2856(7) 0.4784(7) 0.5210(15) 0.061(5) Uani 0.17 1 d PU . .
O1W O 1.1583(5) 0.3969(5) 0.3405(11) 0.109(4) Uani 0.33 1 d PU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0425(3) 0.0425(3) 0.1556(11) 0.000 0.000 0.02125(14)
Cd2 0.03484(17) 0.03484(17) 0.1006(5) 0.000 0.000 0.01742(8)
N1 0.0388(18) 0.058(2) 0.155(5) 0.005(3) 0.000(3) 0.0289(16)
N2 0.051(2) 0.054(2) 0.160(6) 0.003(3) 0.005(3) 0.0280(18)
N3 0.0433(18) 0.0435(19) 0.103(4) 0.003(2) 0.001(2) 0.0205(15)
N4 0.0375(19) 0.038(2) 0.111(4) -0.013(2) -0.001(2) 0.0112(16)
N5 0.0473(18) 0.0332(17) 0.105(4) -0.003(2) -0.007(2) 0.0213(14)
N6 0.0482(19) 0.0329(17) 0.103(4) -0.008(2) -0.012(2) 0.0179(15)
N7 0.042(2) 0.0351(19) 0.175(6) -0.008(3) 0.002(3) 0.0171(16)
N8 0.042(2) 0.0286(18) 0.183(6) -0.009(3) -0.003(3) 0.0147(16)
N9 0.044(2) 0.0343(19) 0.143(5) -0.013(3) -0.003(3) 0.0146(16)
C1 0.040(3) 0.048(3) 0.156(7) 0.016(4) 0.011(4) 0.016(2)
C2 0.077(3) 0.108(4) 0.173(8) 0.042(4) 0.029(4) 0.071(2)
C3 0.087(3) 0.091(3) 0.189(8) 0.050(5) 0.036(4) 0.061(3)
C4 0.039(2) 0.054(3) 0.150(7) -0.013(3) 0.000(3) 0.027(2)
C5 0.059(3) 0.041(2) 0.211(9) -0.018(4) -0.003(4) 0.028(2)
C6 0.046(3) 0.035(2) 0.221(9) -0.010(4) -0.001(4) 0.017(2)
C7 0.043(2) 0.040(2) 0.189(8) -0.014(4) -0.002(4) 0.019(2)
C8 0.047(3) 0.034(2) 0.210(9) -0.014(4) -0.002(4) 0.020(2)
C9 0.041(3) 0.041(3) 0.172(7) -0.010(4) 0.003(4) 0.016(2)
C10 0.044(2) 0.040(2) 0.195(8) -0.005(4) 0.002(4) 0.022(2)
C12 0.047(3) 0.032(2) 0.143(6) -0.003(3) 0.000(3) 0.012(2)
C14 0.043(2) 0.035(2) 0.183(8) -0.007(3) 0.003(4) 0.0196(19)
C16 0.040(2) 0.037(2) 0.135(6) -0.011(3) -0.003(3) 0.0153(19)
C17 0.052(3) 0.044(3) 0.171(7) -0.024(4) -0.009(4) 0.025(2)
C18 0.048(2) 0.044(2) 0.148(6) -0.017(3) -0.010(3) 0.025(2)
C19 0.047(3) 0.026(2) 0.125(5) -0.007(3) -0.002(3) 0.0092(19)
C20 0.046(3) 0.046(3) 0.193(8) -0.010(4) 0.007(4) 0.021(2)
C21 0.050(3) 0.038(2) 0.156(7) -0.021(3) -0.001(4) 0.018(2)
C22 0.039(2) 0.043(2) 0.108(5) -0.008(3) -0.002(3) 0.0221(18)
C23 0.057(3) 0.060(3) 0.116(5) -0.030(3) 0.015(4) 0.010(3)
C24 0.054(3) 0.060(3) 0.127(5) -0.035(3) 0.015(4) 0.017(3)
C25 0.042(2) 0.030(2) 0.159(7) -0.014(3) -0.003(3) 0.0126(19)
C26 0.038(2) 0.036(2) 0.173(7) -0.009(3) -0.005(4) 0.013(2)
C27 0.035(2) 0.041(2) 0.155(7) -0.001(3) -0.008(3) 0.0188(18)
C28 0.061(3) 0.033(2) 0.114(5) -0.006(3) -0.007(3) 0.0237(19)
C29 0.038(2) 0.038(2) 0.211(9) -0.015(4) -0.017(4) 0.018(2)
C30 0.051(3) 0.038(2) 0.178(8) -0.009(4) -0.012(4) 0.023(2)
C31 0.046(2) 0.042(2) 0.106(5) 0.006(3) -0.001(3) 0.0263(18)
C32 0.063(3) 0.036(2) 0.106(5) -0.007(3) -0.022(3) 0.022(2)
C33 0.064(3) 0.051(3) 0.151(6) -0.022(3) -0.030(4) 0.031(2)
O1 0.069(4) 0.070(4) 0.092(5) 0.007(4) 0.024(4) 0.016(3)
O2 0.029(2) 0.026(2) 0.090(4) 0.008(3) 0.005(3) 0.0155(19)
O3 0.064(5) 0.059(5) 0.087(5) 0.013(5) 0.010(5) 0.010(4)
S1 0.060(2) 0.0376(17) 0.098(3) 0.021(2) 0.008(2) 0.0051(16)
C34 0.060(6) 0.046(6) 0.050(7) 0.009(6) -0.009(6) 0.002(5)
C35 0.058(6) 0.056(6) 0.065(7) 0.015(6) -0.005(6) 0.015(5)
C36 0.082(7) 0.092(7) 0.080(8) 0.021(7) -0.005(7) 0.028(6)
C37 0.095(5) 0.104(5) 0.102(6) 0.011(5) -0.010(5) 0.045(5)
C38 0.097(7) 0.102(7) 0.113(8) 0.005(7) 0.002(7) 0.043(6)
C39 0.073(6) 0.070(6) 0.082(8) 0.000(6) 0.024(6) 0.039(5)
C40 0.097(5) 0.103(5) 0.105(6) 0.009(5) 0.002(5) 0.053(4)
O4 0.050(3) 0.045(3) 0.076(4) -0.010(3) 0.008(3) 0.037(3)
O5 0.077(6) 0.074(6) 0.088(6) -0.006(5) 0.005(5) 0.040(4)
O6 0.071(5) 0.075(5) 0.090(6) -0.013(5) 0.011(5) 0.042(4)
S2 0.078(3) 0.075(3) 0.098(4) -0.008(3) 0.008(3) 0.039(3)
C41 0.069(8) 0.058(8) 0.055(8) -0.022(7) 0.011(8) 0.029(6)
C42 0.075(8) 0.065(8) 0.070(9) -0.007(8) -0.001(8) 0.036(6)
C43 0.074(8) 0.077(8) 0.082(9) -0.002(8) 0.008(8) 0.035(7)
C44 0.072(6) 0.075(6) 0.073(6) 0.000(6) -0.002(6) 0.035(5)
C45 0.070(8) 0.066(8) 0.069(9) -0.001(8) 0.000(8) 0.030(7)
C46 0.046(7) 0.051(7) 0.060(8) -0.008(7) 0.014(7) 0.037(6)
C47 0.074(6) 0.073(6) 0.073(6) -0.001(5) -0.002(5) 0.033(4)
O7 0.056(5) 0.053(5) 0.067(5) -0.005(5) 0.003(5) 0.027(4)
O2W 0.050(6) 0.074(7) 0.052(7) -0.006(6) 0.006(6) 0.027(5)
O1W 0.091(5) 0.112(6) 0.132(7) -0.016(6) 0.020(6) 0.056(4)

_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 2.358(5) 7_577 ?
Cd1 N1 2.358(5) 9_667 ?
Cd1 N1 2.358(5) 3_465 ?
Cd1 N1 2.358(5) . ?
Cd1 N1 2.358(5) 8_457 ?
Cd1 N1 2.358(5) 2_675 ?
Cd2 N5 2.346(5) . ?
Cd2 N5 2.346(5) 2_665 ?
Cd2 N5 2.346(5) 3_565 ?
Cd2 N3 2.366(4) 8_457 ?
Cd2 N3 2.366(4) 7_677 ?
Cd2 N3 2.366(4) 9_657 ?
N1 C1 1.298(8) . ?
N1 C2 1.345(8) . ?
N2 C1 1.346(7) . ?
N2 C3 1.388(9) . ?
N2 C4 1.437(7) . ?
N3 C22 1.333(6) . ?
N3 C23 1.359(8) . ?
N3 Cd2 2.366(4) 7_677 ?
N4 C22 1.344(7) . ?
N4 C24 1.356(7) . ?
N4 C19 1.430(6) . ?
N5 C31 1.308(6) . ?
N5 C32 1.349(7) . ?
N6 C31 1.326(7) . ?
N6 C33 1.370(6) . ?
N6 C28 1.457(7) . ?
N7 C10 1.342(7) . ?
N7 C14 1.350(7) . ?
N8 C12 1.332(8) . ?
N8 C10 1.348(6) . ?
N9 C14 1.344(6) . ?
N9 C12 1.353(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.318(9) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.368(7) . ?
C4 C9 1.402(8) . ?
C5 C6 1.383(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.427(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.394(7) . ?
C7 C10 1.473(8) . ?
C8 C9 1.337(8) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C12 C16 1.472(7) . ?
C14 C25 1.500(8) . ?
C16 C17 1.370(8) . ?
C16 C21 1.381(8) . ?
C17 C18 1.363(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.379(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.378(8) . ?
C20 C21 1.422(7) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.358(7) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.365(7) . ?
C25 C26 1.372(8) . ?
C26 C27 1.367(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.389(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.368(8) . ?
C29 C30 1.378(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.333(8) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
O1 S1 1.318(11) . ?
O2 S1 1.259(6) . ?
O3 S1 1.305(11) . ?
S1 C34 1.755(4) . ?
C34 C39 1.364(13) . ?
C34 C35 1.372(12) . ?
C35 C36 1.406(11) . ?
C35 H35A 0.9500 . ?
C36 C37 1.401(15) . ?
C36 H36A 0.9500 . ?
C37 C38 1.354(14) . ?
C37 C40 1.372(18) . ?
C38 C39 1.398(12) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O4 S2 1.408(11) . ?
O5 S2 1.412(16) . ?
O6 S2 1.413(16) . ?
S2 C41 1.80(2) . ?
C41 C46 1.380(16) . ?
C41 C42 1.390(15) . ?
C42 C43 1.395(18) . ?
C42 H42A 0.9500 . ?
C43 C44 1.389(17) . ?
C43 H43A 0.9500 . ?
C44 C45 1.390(16) . ?
C44 C47 1.61(5) . ?
C45 C46 1.403(17) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

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 N1 92.30(19) 7_577 9_667 ?
N1 Cd1 N1 87.7(2) 7_577 3_465 ?
N1 Cd1 N1 180.000(1) 9_667 3_465 ?
N1 Cd1 N1 180.000(1) 7_577 . ?
N1 Cd1 N1 87.7(2) 9_667 . ?
N1 Cd1 N1 92.30(19) 3_465 . ?
N1 Cd1 N1 92.30(19) 7_577 8_457 ?
N1 Cd1 N1 92.30(19) 9_667 8_457 ?
N1 Cd1 N1 87.70(19) 3_465 8_457 ?
N1 Cd1 N1 87.70(19) . 8_457 ?
N1 Cd1 N1 87.70(19) 7_577 2_675 ?
N1 Cd1 N1 87.70(19) 9_667 2_675 ?
N1 Cd1 N1 92.30(19) 3_465 2_675 ?
N1 Cd1 N1 92.30(19) . 2_675 ?
N1 Cd1 N1 180.000(1) 8_457 2_675 ?
N5 Cd2 N5 96.39(16) . 2_665 ?
N5 Cd2 N5 96.39(17) . 3_565 ?
N5 Cd2 N5 96.39(16) 2_665 3_565 ?
N5 Cd2 N3 88.72(15) . 8_457 ?
N5 Cd2 N3 85.55(16) 2_665 8_457 ?
N5 Cd2 N3 174.28(17) 3_565 8_457 ?
N5 Cd2 N3 85.55(15) . 7_677 ?
N5 Cd2 N3 174.28(17) 2_665 7_677 ?
N5 Cd2 N3 88.72(15) 3_565 7_677 ?
N3 Cd2 N3 89.12(17) 8_457 7_677 ?
N5 Cd2 N3 174.28(17) . 9_657 ?
N5 Cd2 N3 88.72(15) 2_665 9_657 ?
N5 Cd2 N3 85.55(15) 3_565 9_657 ?
N3 Cd2 N3 89.12(17) 8_457 9_657 ?
N3 Cd2 N3 89.12(17) 7_677 9_657 ?
C1 N1 C2 104.8(5) . . ?
C1 N1 Cd1 128.4(5) . . ?
C2 N1 Cd1 124.6(4) . . ?
C1 N2 C3 105.4(5) . . ?
C1 N2 C4 127.7(6) . . ?
C3 N2 C4 126.8(5) . . ?
C22 N3 C23 104.8(5) . . ?
C22 N3 Cd2 132.0(4) . 7_677 ?
C23 N3 Cd2 122.9(3) . 7_677 ?
C22 N4 C24 108.4(4) . . ?
C22 N4 C19 125.9(5) . . ?
C24 N4 C19 125.7(5) . . ?
C31 N5 C32 104.8(4) . . ?
C31 N5 Cd2 126.7(4) . . ?
C32 N5 Cd2 124.5(3) . . ?
C31 N6 C33 105.6(4) . . ?
C31 N6 C28 126.2(4) . . ?
C33 N6 C28 127.2(5) . . ?
C10 N7 C14 114.4(4) . . ?
C12 N8 C10 115.4(5) . . ?
C14 N9 C12 114.9(5) . . ?
N1 C1 N2 112.3(6) . . ?
N1 C1 H1A 123.8 . . ?
N2 C1 H1A 123.8 . . ?
C3 C2 N1 112.3(6) . . ?
C3 C2 H2A 123.9 . . ?
N1 C2 H2A 123.9 . . ?
C2 C3 N2 105.3(6) . . ?
C2 C3 H3A 127.4 . . ?
N2 C3 H3A 127.4 . . ?
C5 C4 C9 121.4(5) . . ?
C5 C4 N2 119.9(5) . . ?
C9 C4 N2 118.7(4) . . ?
C4 C5 C6 119.5(6) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C8 C7 C6 117.7(5) . . ?
C8 C7 C10 122.3(5) . . ?
C6 C7 C10 120.0(4) . . ?
C9 C8 C7 122.5(5) . . ?
C9 C8 H8A 118.7 . . ?
C7 C8 H8A 118.7 . . ?
C8 C9 C4 119.0(5) . . ?
C8 C9 H9A 120.5 . . ?
C4 C9 H9A 120.5 . . ?
N7 C10 N8 125.3(5) . . ?
N7 C10 C7 116.3(5) . . ?
N8 C10 C7 118.5(5) . . ?
N8 C12 N9 124.7(4) . . ?
N8 C12 C16 117.8(5) . . ?
N9 C12 C16 117.4(5) . . ?
N9 C14 N7 125.2(5) . . ?
N9 C14 C25 118.5(5) . . ?
N7 C14 C25 116.3(4) . . ?
C17 C16 C21 119.1(5) . . ?
C17 C16 C12 120.6(5) . . ?
C21 C16 C12 120.2(5) . . ?
C18 C17 C16 121.9(6) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C19 120.0(6) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 N4 118.6(5) . . ?
C18 C19 N4 121.2(5) . . ?
C19 C20 C21 118.9(6) . . ?
C19 C20 H20A 120.5 . . ?
C21 C20 H20A 120.5 . . ?
C16 C21 C20 119.8(5) . . ?
C16 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
N3 C22 N4 110.6(5) . . ?
N3 C22 H22A 124.7 . . ?
N4 C22 H22A 124.7 . . ?
C24 C23 N3 111.2(5) . . ?
C24 C23 H23A 124.4 . . ?
N3 C23 H23A 124.4 . . ?
N4 C24 C23 105.0(5) . . ?
N4 C24 H24A 127.5 . . ?
C23 C24 H24A 127.5 . . ?
C30 C25 C26 118.3(5) . . ?
C30 C25 C14 120.4(5) . . ?
C26 C25 C14 121.3(4) . . ?
C27 C26 C25 122.8(5) . . ?
C27 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
C26 C27 C28 116.9(5) . . ?
C26 C27 H27A 121.6 . . ?
C28 C27 H27A 121.6 . . ?
C29 C28 C27 121.9(5) . . ?
C29 C28 N6 119.1(4) . . ?
C27 C28 N6 119.0(5) . . ?
C28 C29 C30 118.4(5) . . ?
C28 C29 H29A 120.8 . . ?
C30 C29 H29A 120.8 . . ?
C25 C30 C29 121.4(6) . . ?
C25 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
N5 C31 N6 112.7(5) . . ?
N5 C31 H31A 123.6 . . ?
N6 C31 H31A 123.6 . . ?
C33 C32 N5 110.4(5) . . ?
C33 C32 H32A 124.8 . . ?
N5 C32 H32A 124.8 . . ?
C32 C33 N6 106.5(5) . . ?
C32 C33 H33A 126.7 . . ?
N6 C33 H33A 126.7 . . ?
O2 S1 O3 102.5(8) . . ?
O2 S1 O1 119.4(6) . . ?
O3 S1 O1 109.5(11) . . ?
O2 S1 C34 114.7(5) . . ?
O3 S1 C34 104.4(7) . . ?
O1 S1 C34 105.4(5) . . ?
C39 C34 C35 122.9(6) . . ?
C39 C34 S1 116.3(6) . . ?
C35 C34 S1 120.7(6) . . ?
C34 C35 C36 114.7(11) . . ?
C34 C35 H35A 122.6 . . ?
C36 C35 H35A 122.6 . . ?
C37 C36 C35 127.8(12) . . ?
C37 C36 H36A 116.1 . . ?
C35 C36 H36A 116.1 . . ?
C38 C37 C40 118.9(15) . . ?
C38 C37 C36 110.2(11) . . ?
C40 C37 C36 130.9(13) . . ?
C37 C38 C39 127.9(15) . . ?
C37 C38 H38A 116.0 . . ?
C39 C38 H38A 116.0 . . ?
C34 C39 C38 116.4(11) . . ?
C34 C39 H39A 121.8 . . ?
C38 C39 H39A 121.8 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4 S2 O5 110(3) . . ?
O4 S2 O6 132.3(17) . . ?
O5 S2 O6 95(2) . . ?
O4 S2 C41 107.7(8) . . ?
O5 S2 C41 106(3) . . ?
O6 S2 C41 102.7(15) . . ?
C46 C41 C42 121.0(18) . . ?
C46 C41 S2 119.1(11) . . ?
C42 C41 S2 119.9(14) . . ?
C41 C42 C43 119.7(18) . . ?
C41 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
C44 C43 C42 118.7(17) . . ?
C44 C43 H43A 120.7 . . ?
C42 C43 H43A 120.7 . . ?
C43 C44 C45 122(2) . . ?
C43 C44 C47 124.2(18) . . ?
C45 C44 C47 113.4(18) . . ?
C44 C45 C46 117.9(19) . . ?
C44 C45 H45A 121.0 . . ?
C46 C45 H45A 121.0 . . ?
C41 C46 C45 120.3(16) . . ?
C41 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        62.13
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         2.502
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.083

#===============================#

data_2
_database_code_depnum_ccdc_archive 'CCDC 654163'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C145 H143 Cd2 F12 N43 O24 S4'
_chemical_formula_weight         3453.06

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'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   18.5838(3)
_cell_length_b                   33.2158(5)
_cell_length_c                   14.8187(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.552(2)
_cell_angle_gamma                90.00
_cell_volume                     8992.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15983
_cell_measurement_theta_min      2.7627
_cell_measurement_theta_max      62.0085

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3548
_exptl_absorpt_coefficient_mu    3.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4428
_exptl_absorpt_correction_T_max  0.5815
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measurement_device_type  'Oxford Germini S Ultra'
_diffrn_measurement_method       '\w and \p scan'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36947
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.41
_diffrn_reflns_theta_max         62.03
_reflns_number_total             13296
_reflns_number_gt                9582
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

One CF~3~SO~3~^-^ anion is not treated with disorder but modeled
by SADI to make S-O and C-F distances approximately equal respectively.
The other triflate anion is disordered over fractional sites which
was restrained with
SAME to simulate the fist one. DIFX was applied to
one DMF molecule to make it
chemically reasonable and the rest were modeled by SAME
to simulate this one.
SIMU and ISOR were applied to all anion and solvent atoms to allow their
Uij components approximate to isotropic behavior and similarity.
Total restraints: DFIX, 2. SMAE/SADI, 278. SIMU, 372. ISOR, 354.
Hydrogen atoms of water molecules were not added.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+130.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13296
_refine_ls_number_parameters     1235
_refine_ls_number_restraints     1006
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.1173
_refine_ls_wR_factor_ref         0.2513
_refine_ls_wR_factor_gt          0.2419
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001

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 0.74261(2) 1.249046(13) -1.03947(4) 0.04115(12) Uani 1 1 d . . .
N1 N 1.2876(3) 1.69369(15) -0.8656(4) 0.0462(16) Uani 1 1 d . . .
N2 N 1.3053(3) 1.62934(16) -0.8367(5) 0.0519(17) Uani 1 1 d . . .
N3 N 0.8204(3) 1.29274(15) -0.9404(4) 0.0470(16) Uani 1 1 d . . .
N4 N 0.9126(3) 1.33517(15) -0.8999(4) 0.0446(15) Uani 1 1 d . . .
N5 N 1.6461(3) 1.26709(15) -0.9651(4) 0.0466(16) Uani 1 1 d . . .
N6 N 1.5494(3) 1.29413(16) -0.9264(4) 0.0482(16) Uani 1 1 d . . .
N7 N 1.3233(3) 1.43815(16) -0.8937(5) 0.0551(18) Uani 1 1 d . . .
N8 N 1.1975(3) 1.44588(16) -0.8845(5) 0.0561(18) Uani 1 1 d . . .
N9 N 1.2450(3) 1.38121(16) -0.9088(5) 0.0539(17) Uani 1 1 d . . .
N10 N 0.7758(3) 1.19285(15) -0.9414(4) 0.0469(16) Uani 1 1 d . . .
N11 N 0.7977(3) 1.13212(16) -0.8872(5) 0.0564(19) Uani 1 1 d . . .
N12 N 0.3350(3) 0.79416(16) -0.8623(4) 0.0480(16) Uani 1 1 d . . .
N13 N 0.4269(3) 0.83614(17) -0.8226(5) 0.0528(17) Uani 1 1 d . . .
N14 N 1.1605(3) 0.76896(15) -0.8874(4) 0.0457(15) Uani 1 1 d . . .
N15 N 1.0634(3) 0.79639(16) -0.8474(4) 0.0474(16) Uani 1 1 d . . .
N16 N 0.8319(3) 0.94071(15) -0.8469(5) 0.0492(17) Uani 1 1 d . . .
N17 N 0.7065(3) 0.94832(15) -0.8399(5) 0.0540(18) Uani 1 1 d . . .
N18 N 0.7592(3) 0.88313(15) -0.8321(5) 0.0480(16) Uani 1 1 d . . .
C1 C 1.2610(4) 1.65774(19) -0.8805(6) 0.054(2) Uani 1 1 d . . .
H1A H 1.2151 1.6521 -0.9183 0.065 Uiso 1 1 calc R . .
C2 C 1.3527(4) 1.6886(2) -0.8103(6) 0.063(2) Uani 1 1 d . . .
H2A H 1.3853 1.7098 -0.7875 0.076 Uiso 1 1 calc R . .
C3 C 1.3658(4) 1.6484(2) -0.7913(6) 0.068(3) Uani 1 1 d . . .
H3A H 1.4077 1.6366 -0.7546 0.081 Uiso 1 1 calc R . .
C4 C 1.2948(4) 1.58610(19) -0.8464(6) 0.058(2) Uani 1 1 d . . .
C5 C 1.2251(4) 1.5707(2) -0.8617(7) 0.066(3) Uani 1 1 d . . .
H5A H 1.1842 1.5880 -0.8634 0.079 Uiso 1 1 calc R . .
C6 C 1.2152(3) 1.5294(2) -0.8748(7) 0.063(3) Uani 1 1 d . . .
H6A H 1.1673 1.5182 -0.8873 0.075 Uiso 1 1 calc R . .
C7 C 1.2765(4) 1.50451(19) -0.8693(6) 0.057(2) Uani 1 1 d . . .
C8 C 1.3454(4) 1.5209(2) -0.8543(7) 0.067(3) Uani 1 1 d . . .
H8A H 1.3869 1.5040 -0.8522 0.081 Uiso 1 1 calc R . .
C9 C 1.3545(4) 1.5617(2) -0.8423(7) 0.064(3) Uani 1 1 d . . .
H9A H 1.4023 1.5730 -0.8312 0.077 Uiso 1 1 calc R . .
C10 C 1.2656(4) 1.46049(19) -0.8826(6) 0.056(2) Uani 1 1 d . . .
C11 C 1.1905(3) 1.40650(19) -0.8980(5) 0.0468(19) Uani 1 1 d . . .
C12 C 1.3097(3) 1.3985(2) -0.9062(5) 0.050(2) Uani 1 1 d . . .
C13 C 1.1179(3) 1.38829(19) -0.8988(5) 0.0475(19) Uani 1 1 d . . .
C14 C 1.0572(4) 1.4120(2) -0.8953(7) 0.067(3) Uani 1 1 d . . .
H14A H 1.0623 1.4405 -0.8934 0.081 Uiso 1 1 calc R . .
C15 C 0.9896(4) 1.3951(2) -0.8946(7) 0.066(3) Uani 1 1 d . . .
H15A H 0.9482 1.4117 -0.8927 0.079 Uiso 1 1 calc R . .
C16 C 0.9828(3) 1.3539(2) -0.8965(5) 0.0478(19) Uani 1 1 d . . .
C17 C 1.0431(4) 1.3288(2) -0.8968(6) 0.062(3) Uani 1 1 d . . .
H17A H 1.0381 1.3004 -0.8963 0.075 Uiso 1 1 calc R . .
C18 C 1.1106(4) 1.3467(2) -0.8979(6) 0.061(2) Uani 1 1 d . . .
H18A H 1.1523 1.3302 -0.8981 0.073 Uiso 1 1 calc R . .
C19 C 0.8895(3) 1.30088(19) -0.9457(5) 0.048(2) Uani 1 1 d . . .
H19A H 0.9189 1.2848 -0.9776 0.058 Uiso 1 1 calc R . .
C20 C 0.7991(4) 1.3236(2) -0.8890(6) 0.055(2) Uani 1 1 d . . .
H20A H 0.7519 1.3262 -0.8737 0.066 Uiso 1 1 calc R . .
C21 C 0.8548(4) 1.3497(2) -0.8636(6) 0.060(2) Uani 1 1 d . . .
H21A H 0.8542 1.3733 -0.8277 0.072 Uiso 1 1 calc R . .
C22 C 1.3721(3) 1.3718(2) -0.9148(6) 0.052(2) Uani 1 1 d . . .
C23 C 1.3636(4) 1.3305(2) -0.9097(6) 0.060(2) Uani 1 1 d . . .
H23A H 1.3173 1.3197 -0.9040 0.072 Uiso 1 1 calc R . .
C24 C 1.4217(4) 1.3047(2) -0.9129(6) 0.062(2) Uani 1 1 d . . .
H24A H 1.4163 1.2765 -0.9065 0.075 Uiso 1 1 calc R . .
C25 C 1.4874(3) 1.3208(2) -0.9256(6) 0.051(2) Uani 1 1 d . . .
C26 C 1.4974(4) 1.3615(2) -0.9334(7) 0.076(3) Uani 1 1 d . . .
H26A H 1.5427 1.3719 -0.9438 0.091 Uiso 1 1 calc R . .
C27 C 1.4387(4) 1.3875(2) -0.9256(7) 0.069(3) Uani 1 1 d . . .
H27A H 1.4451 1.4158 -0.9278 0.083 Uiso 1 1 calc R . .
C28 C 1.5995(3) 1.29692(19) -0.9782(5) 0.0458(19) Uani 1 1 d . . .
H28A H 1.6017 1.3182 -1.0203 0.055 Uiso 1 1 calc R . .
C29 C 1.6234(4) 1.2445(3) -0.9007(6) 0.075(2) Uani 1 1 d . . .
H29A H 1.6473 1.2206 -0.8756 0.091 Uiso 1 1 calc R . .
C30 C 1.5631(4) 1.2597(3) -0.8761(7) 0.089(3) Uani 1 1 d U . .
H30A H 1.5360 1.2489 -0.8333 0.107 Uiso 1 1 calc R . .
C31 C 0.7514(4) 1.15675(19) -0.9444(6) 0.053(2) Uani 1 1 d . . .
H31A H 0.7068 1.1482 -0.9816 0.063 Uiso 1 1 calc R . .
C32 C 0.8402(5) 1.1926(2) -0.8821(6) 0.075(3) Uani 1 1 d . . .
H32A H 0.8706 1.2154 -0.8656 0.089 Uiso 1 1 calc R . .
C33 C 0.8550(5) 1.1543(2) -0.8493(7) 0.087(3) Uani 1 1 d . . .
H33A H 0.8974 1.1454 -0.8081 0.104 Uiso 1 1 calc R . .
C34 C 0.7910(4) 1.08920(19) -0.8765(6) 0.058(2) Uani 1 1 d . . .
C35 C 0.7273(4) 1.0717(2) -0.8742(6) 0.069(3) Uani 1 1 d . . .
H35A H 0.6861 1.0888 -0.8753 0.083 Uiso 1 1 calc RD . .
C36 C 0.7159(4) 1.0312(2) -0.8704(6) 0.061(2) Uani 1 1 d . . .
H36A H 0.6682 1.0200 -0.8771 0.073 Uiso 1 1 calc R . .
C37 C 0.7794(4) 1.00707(19) -0.8559(6) 0.055(2) Uani 1 1 d . . .
C38 C 0.8473(4) 1.0246(2) -0.8523(7) 0.068(3) Uani 1 1 d . . .
H38A H 0.8902 1.0084 -0.8431 0.082 Uiso 1 1 calc R . .
C39 C 0.8523(4) 1.0657(2) -0.8623(7) 0.074(3) Uani 1 1 d . . .
H39A H 0.8990 1.0779 -0.8592 0.089 Uiso 1 1 calc R . .
C40 C 0.7726(3) 0.96261(18) -0.8458(6) 0.050(2) Uani 1 1 d . . .
C41 C 0.7023(3) 0.90827(19) -0.8332(5) 0.048(2) Uani 1 1 d . . .
C42 C 0.8225(3) 0.90083(19) -0.8390(5) 0.0465(19) Uani 1 1 d . . .
C43 C 0.6310(3) 0.89032(19) -0.8267(5) 0.048(2) Uani 1 1 d . . .
C44 C 0.5702(4) 0.9135(2) -0.8225(6) 0.063(3) Uani 1 1 d . . .
H44A H 0.5745 0.9420 -0.8214 0.076 Uiso 1 1 calc R . .
C45 C 0.5034(4) 0.8962(2) -0.8199(7) 0.068(3) Uani 1 1 d . . .
H45A H 0.4619 0.9126 -0.8178 0.082 Uiso 1 1 calc R . .
C46 C 0.4972(3) 0.8549(2) -0.8203(6) 0.053(2) Uani 1 1 d . . .
C47 C 0.5573(3) 0.8306(2) -0.8216(6) 0.059(2) Uani 1 1 d . . .
H47A H 0.5528 0.8021 -0.8206 0.071 Uiso 1 1 calc R . .
C48 C 0.6240(4) 0.8483(2) -0.8242(6) 0.061(2) Uani 1 1 d . . .
H48A H 0.6658 0.8318 -0.8243 0.073 Uiso 1 1 calc R . .
C49 C 0.4036(3) 0.8031(2) -0.8697(5) 0.0470(19) Uani 1 1 d . . .
H49A H 0.4323 0.7878 -0.9043 0.056 Uiso 1 1 calc R . .
C50 C 0.3146(4) 0.8235(3) -0.8089(6) 0.072(3) Uani 1 1 d . . .
H50A H 0.2681 0.8252 -0.7913 0.086 Uiso 1 1 calc R . .
C51 C 0.3703(4) 0.8501(3) -0.7842(7) 0.078(3) Uani 1 1 d . . .
H51A H 0.3699 0.8736 -0.7476 0.094 Uiso 1 1 calc R . .
C52 C 0.8859(3) 0.87394(19) -0.8414(5) 0.0475(19) Uani 1 1 d . . .
C53 C 0.8782(4) 0.8325(2) -0.8353(6) 0.063(2) Uani 1 1 d . . .
H53A H 0.8322 0.8216 -0.8286 0.075 Uiso 1 1 calc R . .
C54 C 0.9355(3) 0.8069(2) -0.8389(6) 0.061(2) Uani 1 1 d . . .
H54A H 0.9290 0.7786 -0.8372 0.074 Uiso 1 1 calc R . .
C55 C 1.0036(3) 0.8233(2) -0.8453(5) 0.0477(19) Uani 1 1 d . . .
C56 C 1.0121(3) 0.8638(2) -0.8505(5) 0.0489(19) Uani 1 1 d . . .
H56A H 1.0583 0.8746 -0.8569 0.059 Uiso 1 1 calc R . .
C57 C 0.9543(3) 0.88955(19) -0.8468(6) 0.053(2) Uani 1 1 d . . .
H57A H 0.9614 0.9179 -0.8478 0.064 Uiso 1 1 calc R . .
C58 C 1.1144(3) 0.79916(18) -0.9016(5) 0.0441(18) Uani 1 1 d . . .
H58A H 1.1165 0.8202 -0.9444 0.053 Uiso 1 1 calc R . .
C59 C 1.1390(4) 0.7455(2) -0.8212(6) 0.058(2) Uani 1 1 d . . .
H59A H 1.1634 0.7218 -0.7961 0.069 Uiso 1 1 calc R . .
C60 C 1.0771(4) 0.7613(2) -0.7964(6) 0.061(2) Uani 1 1 d . . .
H60A H 1.0497 0.7506 -0.7538 0.073 Uiso 1 1 calc R . .
S1 S 1.0513(3) 0.28866(14) -0.3998(4) 0.196(2) Uani 1 1 d DU . .
O1 O 1.0210(7) 0.2602(3) -0.4722(8) 0.232(5) Uani 1 1 d DU . .
O2 O 1.0285(5) 0.2756(3) -0.3210(6) 0.194(4) Uani 1 1 d DU . .
O3 O 1.0428(7) 0.3340(3) -0.4152(10) 0.226(5) Uani 1 1 d DU . .
C61 C 1.1450(5) 0.2828(3) -0.3815(7) 0.337(5) Uani 1 1 d DU . .
F3 F 1.1721(8) 0.2470(3) -0.3594(8) 0.332(6) Uani 1 1 d DU . .
F2 F 1.1882(7) 0.3038(4) -0.3169(7) 0.325(6) Uani 1 1 d DU . .
F1 F 1.1785(7) 0.2890(4) -0.4518(7) 0.342(6) Uani 1 1 d DU . .
S2 S 1.4384(3) 0.43594(19) -0.2424(5) 0.120(3) Uani 0.40 1 d PDU A 1
O4 O 1.3581(5) 0.4334(6) -0.2559(14) 0.136(6) Uani 0.40 1 d PDU A 1
O5 O 1.4654(9) 0.4517(5) -0.1506(8) 0.129(6) Uani 0.40 1 d PDU A 1
O6 O 1.4778(7) 0.4011(4) -0.2625(12) 0.114(5) Uani 0.40 1 d PDU A 1
C62 C 1.4556(6) 0.4736(3) -0.3141(7) 0.218(5) Uani 0.40 1 d PDU A 1
F6 F 1.4272(11) 0.4695(7) -0.4025(8) 0.222(7) Uani 0.40 1 d PDU A 1
F5 F 1.4303(11) 0.5092(4) -0.2961(16) 0.226(7) Uani 0.40 1 d PDU A 1
F4 F 1.5208(7) 0.4797(7) -0.3343(15) 0.217(7) Uani 0.40 1 d PDU A 1
S3 S 1.4378(4) 0.2997(2) -0.2085(5) 0.137(3) Uani 0.40 1 d PDU B 2
O9 O 1.4811(6) 0.2668(3) -0.1802(10) 0.077(3) Uani 0.40 1 d PDU B 2
O8 O 1.4488(11) 0.3377(4) -0.1575(12) 0.143(4) Uani 0.40 1 d PDU B 2
O7 O 1.4340(11) 0.3105(6) -0.3062(8) 0.163(5) Uani 0.40 1 d PDU B 2
C63 C 1.3502(6) 0.2875(3) -0.1981(8) 0.181(4) Uani 0.40 1 d PDU B 2
F9 F 1.3194(10) 0.2583(4) -0.2532(12) 0.190(5) Uani 0.40 1 d PDU B 2
F8 F 1.3028(8) 0.3174(4) -0.2113(16) 0.194(4) Uani 0.40 1 d PDU B 2
F7 F 1.3331(10) 0.2660(5) -0.1311(10) 0.180(5) Uani 0.40 1 d PDU B 2
S3' S 1.4498(5) 0.2874(3) -0.1609(6) 0.123(3) Uani 0.20 1 d PDU C 3
O9' O 1.4575(14) 0.2619(5) -0.0804(11) 0.106(6) Uani 0.20 1 d PDU C 3
O8' O 1.4900(11) 0.3249(5) -0.138(2) 0.145(5) Uani 0.20 1 d PDU C 3
O7' O 1.4662(12) 0.2701(7) -0.2431(11) 0.112(4) Uani 0.20 1 d PDU C 3
C63' C 1.3618(6) 0.3049(4) -0.1826(7) 0.172(4) Uani 0.20 1 d PDU C 3
F9' F 1.3512(14) 0.3434(4) -0.1643(19) 0.170(6) Uani 0.20 1 d PDU C 3
F8' F 1.3262(13) 0.3040(10) -0.2691(10) 0.187(5) Uani 0.20 1 d PDU C 3
F7' F 1.3138(9) 0.2945(9) -0.1313(14) 0.180(5) Uani 0.20 1 d PDU C 3
O13 O 1.0396(6) 0.4483(3) -0.4292(11) 0.217(5) Uani 1 1 d DU . .
N22 N 1.1559(5) 0.4232(3) -0.4027(11) 0.196(4) Uani 1 1 d DU . .
C73 C 1.1859(9) 0.4596(4) -0.377(2) 0.195(7) Uani 0.50 1 d PDU . .
H73A H 1.2386 0.4587 -0.3775 0.293 Uiso 0.50 1 calc PR . .
H73B H 1.1777 0.4663 -0.3157 0.293 Uiso 0.50 1 calc PR . .
H73C H 1.1631 0.4801 -0.4209 0.293 Uiso 0.50 1 calc PR . .
C74 C 1.2041(6) 0.3943(4) -0.4152(14) 0.218(6) Uani 1 1 d DU . .
H74A H 1.2538 0.4053 -0.4017 0.327 Uiso 1 1 calc R . .
H74B H 1.1933 0.3850 -0.4791 0.327 Uiso 1 1 calc R . .
H74C H 1.2002 0.3717 -0.3741 0.327 Uiso 1 1 calc R . .
C75 C 1.0825(6) 0.4156(3) -0.4194(13) 0.197(5) Uani 1 1 d DU . .
H75A H 1.0632 0.3890 -0.4238 0.237 Uiso 1 1 calc R . .
O10 O 1.3385(6) 0.6072(3) -0.0754(9) 0.186(4) Uani 1 1 d DU . .
N19 N 1.3406(5) 0.5420(3) -0.0957(11) 0.178(4) Uani 1 1 d DU . .
C64 C 1.4153(5) 0.5392(5) -0.0850(14) 0.194(6) Uani 1 1 d DU . .
H64A H 1.4291 0.5114 -0.0957 0.291 Uiso 1 1 calc R . .
H64B H 1.4376 0.5473 -0.0226 0.291 Uiso 1 1 calc R . .
H64C H 1.4327 0.5570 -0.1293 0.291 Uiso 1 1 calc R . .
C65 C 1.3030(8) 0.5063(4) -0.1093(15) 0.217(6) Uani 1 1 d DU . .
H65A H 1.3373 0.4844 -0.1140 0.325 Uiso 1 1 calc R . .
H65B H 1.2667 0.5079 -0.1662 0.325 Uiso 1 1 calc R . .
H65C H 1.2781 0.5013 -0.0576 0.325 Uiso 1 1 calc R . .
C66 C 1.2995(7) 0.5753(3) -0.0934(13) 0.162(5) Uani 1 1 d DU . .
H66A H 1.2475 0.5752 -0.1039 0.194 Uiso 1 1 calc R . .
O11 O 0.9219(5) 0.3636(3) -0.1270(8) 0.165(4) Uani 1 1 d DU . .
N20 N 1.0413(5) 0.3576(3) -0.1387(12) 0.218(4) Uani 1 1 d DU . .
C67 C 1.1079(7) 0.3721(5) -0.1504(14) 0.233(7) Uani 1 1 d DU . .
H67A H 1.1431 0.3499 -0.1456 0.350 Uiso 1 1 calc R . .
H67B H 1.1252 0.3922 -0.1029 0.350 Uiso 1 1 calc R . .
H67C H 1.1031 0.3847 -0.2111 0.350 Uiso 1 1 calc R . .
C68 C 1.0344(12) 0.3175(4) -0.1417(18) 0.273(7) Uani 1 1 d DU . .
H68A H 1.0827 0.3051 -0.1233 0.409 Uiso 1 1 calc R . .
H68B H 1.0132 0.3092 -0.2044 0.409 Uiso 1 1 calc R . .
H68C H 1.0023 0.3090 -0.0997 0.409 Uiso 1 1 calc R . .
C69 C 0.9822(6) 0.3809(4) -0.1403(13) 0.188(5) Uani 1 1 d DU . .
H69A H 0.9840 0.4091 -0.1509 0.226 Uiso 1 1 calc R . .
O12 O 0.6119(7) 1.6281(6) -0.5739(16) 0.191(6) Uani 0.50 1 d PDU . .
N21 N 0.4990(6) 1.6223(3) -0.5620(14) 0.156(5) Uani 0.50 1 d PDU . .
C70 C 0.5051(14) 1.5816(4) -0.565(2) 0.174(7) Uani 0.50 1 d PDU . .
H70A H 0.4604 1.5691 -0.5516 0.260 Uiso 0.50 1 calc PR . .
H70B H 0.5472 1.5728 -0.5195 0.260 Uiso 0.50 1 calc PR . .
H70C H 0.5120 1.5734 -0.6265 0.260 Uiso 0.50 1 calc PR . .
C71 C 0.4392(5) 1.6372(3) -0.5354(8) 0.133(4) Uani 1 1 d DU . .
H71A H 0.4059 1.6151 -0.5276 0.200 Uiso 1 1 calc R . .
H71B H 0.4145 1.6559 -0.5822 0.200 Uiso 1 1 calc R . .
H71C H 0.4535 1.6515 -0.4770 0.200 Uiso 1 1 calc R . .
C72 C 0.5535(8) 1.6495(5) -0.563(2) 0.167(6) Uani 0.50 1 d PDU . .
H72A H 0.5505 1.6779 -0.5565 0.201 Uiso 0.50 1 calc PR . .
O6W O 1.1655(10) 0.5703(6) -0.2874(15) 0.145(6) Uani 0.50 1 d PU D 1
O5W O 1.0555(11) 0.5349(6) -0.4171(16) 0.157(7) Uani 0.50 1 d PU E 1
O3W O 1.2721(15) 0.5592(9) -0.371(2) 0.214(10) Uani 0.50 1 d PU F 1
O2W O 1.042(2) 0.4958(12) -0.202(3) 0.155(7) Uani 0.25 1 d PU G 1
O4W O 1.1927(10) 0.5872(6) -0.3677(15) 0.148(6) Uani 0.50 1 d PU H 2
O1W O 1.071(2) 0.4945(12) -0.093(3) 0.150(8) Uani 0.25 1 d PU I 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.02979(19) 0.02532(19) 0.0709(3) 0.0020(2) 0.01589(18) 0.00341(17)
N1 0.042(3) 0.024(2) 0.073(4) 0.005(3) 0.014(3) 0.005(2)
N2 0.039(3) 0.029(3) 0.086(4) 0.007(3) 0.007(3) 0.001(2)
N3 0.038(3) 0.029(3) 0.075(4) 0.000(3) 0.014(3) 0.006(2)
N4 0.027(2) 0.034(3) 0.075(4) -0.006(3) 0.014(3) 0.000(2)
N5 0.030(2) 0.033(3) 0.078(4) 0.003(3) 0.015(3) 0.006(2)
N6 0.037(3) 0.035(3) 0.077(4) 0.009(3) 0.021(3) 0.013(2)
N7 0.031(3) 0.032(3) 0.105(5) 0.016(3) 0.021(3) 0.005(2)
N8 0.031(2) 0.028(3) 0.114(5) 0.007(3) 0.027(3) 0.004(2)
N9 0.036(3) 0.034(3) 0.099(5) 0.007(3) 0.030(3) 0.004(2)
N10 0.042(3) 0.024(2) 0.075(4) -0.001(3) 0.010(3) 0.002(2)
N11 0.053(3) 0.023(3) 0.088(5) 0.005(3) 0.000(3) 0.000(2)
N12 0.032(3) 0.042(3) 0.071(4) -0.006(3) 0.011(3) -0.002(2)
N13 0.024(2) 0.043(3) 0.094(5) -0.012(3) 0.017(3) -0.001(2)
N14 0.034(3) 0.032(3) 0.076(4) 0.001(3) 0.020(3) 0.005(2)
N15 0.027(2) 0.035(3) 0.083(4) 0.005(3) 0.017(3) 0.006(2)
N16 0.032(3) 0.024(3) 0.092(4) 0.005(3) 0.012(3) 0.000(2)
N17 0.030(3) 0.023(3) 0.108(5) 0.001(3) 0.011(3) 0.002(2)
N18 0.028(2) 0.023(2) 0.092(4) 0.001(3) 0.009(3) 0.002(2)
C1 0.037(3) 0.029(3) 0.093(6) 0.011(4) 0.006(4) 0.007(3)
C2 0.062(5) 0.039(4) 0.086(6) 0.005(4) 0.004(4) 0.000(4)
C3 0.062(5) 0.045(4) 0.090(6) 0.016(4) -0.003(4) -0.002(4)
C4 0.043(4) 0.027(3) 0.102(6) 0.014(4) 0.012(4) 0.004(3)
C5 0.038(3) 0.026(3) 0.136(7) 0.011(4) 0.025(4) 0.007(3)
C6 0.028(3) 0.031(3) 0.129(7) 0.008(4) 0.017(4) 0.005(3)
C7 0.038(3) 0.026(3) 0.106(6) 0.013(4) 0.016(4) 0.004(3)
C8 0.034(3) 0.039(4) 0.133(7) 0.019(4) 0.024(4) 0.008(3)
C9 0.036(3) 0.035(4) 0.124(7) 0.013(4) 0.018(4) 0.002(3)
C10 0.041(3) 0.027(3) 0.105(6) 0.012(4) 0.027(4) 0.008(3)
C11 0.035(3) 0.035(3) 0.073(5) 0.008(3) 0.018(3) 0.003(3)
C12 0.035(3) 0.040(4) 0.079(5) 0.009(3) 0.020(3) 0.010(3)
C13 0.030(3) 0.035(3) 0.079(5) 0.005(3) 0.014(3) -0.001(3)
C14 0.042(4) 0.029(3) 0.136(8) -0.006(4) 0.029(4) 0.002(3)
C15 0.035(3) 0.040(4) 0.128(7) -0.002(4) 0.031(4) 0.004(3)
C16 0.033(3) 0.037(3) 0.076(5) -0.004(3) 0.015(3) 0.002(3)
C17 0.034(3) 0.026(3) 0.127(7) 0.001(4) 0.014(4) 0.000(3)
C18 0.035(3) 0.036(4) 0.113(7) 0.000(4) 0.021(4) 0.009(3)
C19 0.031(3) 0.030(3) 0.086(5) 0.001(3) 0.015(3) 0.005(3)
C20 0.040(3) 0.048(4) 0.083(5) -0.015(4) 0.027(3) -0.007(3)
C21 0.041(3) 0.052(4) 0.091(6) -0.022(4) 0.027(4) -0.007(3)
C22 0.033(3) 0.040(4) 0.087(5) 0.007(4) 0.019(3) 0.013(3)
C23 0.032(3) 0.043(4) 0.110(6) 0.007(4) 0.023(4) 0.003(3)
C24 0.041(3) 0.034(4) 0.116(7) -0.005(4) 0.028(4) 0.003(3)
C25 0.033(3) 0.043(4) 0.082(5) 0.006(3) 0.023(3) 0.017(3)
C26 0.039(3) 0.041(4) 0.156(8) 0.026(5) 0.043(4) 0.010(3)
C27 0.043(3) 0.032(4) 0.142(7) 0.015(4) 0.042(4) 0.009(3)
C28 0.034(3) 0.031(3) 0.076(5) -0.001(3) 0.019(3) 0.003(3)
C29 0.070(4) 0.068(5) 0.101(6) 0.035(4) 0.048(4) 0.038(4)
C30 0.068(4) 0.090(6) 0.125(6) 0.048(5) 0.057(4) 0.039(4)
C31 0.038(3) 0.032(3) 0.087(6) -0.002(4) 0.008(4) 0.003(3)
C32 0.114(7) 0.024(3) 0.071(6) 0.000(4) -0.021(5) -0.005(4)
C33 0.096(6) 0.032(4) 0.108(7) 0.011(4) -0.043(6) -0.011(4)
C34 0.052(4) 0.022(3) 0.095(6) 0.002(4) -0.001(4) -0.001(3)
C35 0.060(4) 0.029(3) 0.119(7) -0.003(4) 0.018(5) 0.008(3)
C36 0.030(3) 0.034(4) 0.114(7) 0.000(4) 0.005(4) 0.005(3)
C37 0.035(3) 0.024(3) 0.104(6) 0.001(4) 0.004(4) 0.001(3)
C38 0.036(4) 0.032(4) 0.131(8) 0.008(4) 0.002(4) 0.004(3)
C39 0.042(4) 0.030(4) 0.142(8) 0.009(4) -0.005(5) -0.004(3)
C40 0.032(3) 0.025(3) 0.093(6) 0.002(3) 0.008(3) 0.000(3)
C41 0.029(3) 0.032(3) 0.082(5) -0.003(3) 0.009(3) 0.003(3)
C42 0.030(3) 0.036(3) 0.074(5) 0.005(3) 0.012(3) 0.004(3)
C43 0.030(3) 0.032(3) 0.080(5) -0.005(3) 0.009(3) -0.002(3)
C44 0.033(3) 0.030(3) 0.125(7) -0.016(4) 0.008(4) 0.003(3)
C45 0.026(3) 0.044(4) 0.134(8) -0.020(4) 0.013(4) 0.004(3)
C46 0.026(3) 0.041(4) 0.089(6) -0.007(4) 0.008(3) -0.002(3)
C47 0.034(3) 0.032(3) 0.112(7) 0.005(4) 0.017(4) -0.002(3)
C48 0.033(3) 0.039(4) 0.114(7) 0.010(4) 0.020(4) 0.002(3)
C49 0.031(3) 0.040(4) 0.072(5) -0.002(3) 0.017(3) -0.001(3)
C50 0.028(3) 0.086(6) 0.104(6) -0.041(5) 0.021(4) -0.008(4)
C51 0.035(4) 0.084(5) 0.118(7) -0.056(5) 0.023(4) -0.018(4)
C52 0.030(3) 0.030(3) 0.085(5) 0.004(3) 0.016(3) 0.005(3)
C53 0.032(3) 0.037(4) 0.126(7) 0.003(4) 0.031(4) -0.001(3)
C54 0.033(3) 0.026(3) 0.130(7) 0.001(4) 0.027(4) 0.002(3)
C55 0.035(3) 0.036(3) 0.074(5) 0.001(3) 0.016(3) 0.010(3)
C56 0.030(3) 0.038(3) 0.082(5) 0.009(3) 0.019(3) 0.002(3)
C57 0.033(3) 0.026(3) 0.103(6) 0.008(4) 0.017(4) -0.001(3)
C58 0.038(3) 0.027(3) 0.069(5) -0.002(3) 0.014(3) 0.000(3)
C59 0.048(3) 0.044(4) 0.087(5) 0.013(4) 0.030(4) 0.020(3)
C60 0.044(3) 0.054(4) 0.093(5) 0.025(4) 0.032(4) 0.020(3)
S1 0.180(4) 0.154(3) 0.250(5) 0.060(3) 0.030(4) -0.023(3)
O1 0.216(8) 0.171(8) 0.279(10) 0.016(8) -0.034(8) -0.071(7)
O2 0.180(6) 0.190(7) 0.241(7) 0.088(6) 0.109(6) -0.023(6)
O3 0.227(9) 0.193(8) 0.253(9) 0.061(8) 0.026(8) -0.036(8)
C61 0.324(8) 0.346(8) 0.341(8) -0.001(8) 0.061(8) -0.011(8)
F3 0.332(10) 0.323(10) 0.349(10) 0.008(9) 0.084(9) 0.020(9)
F2 0.316(10) 0.331(10) 0.317(10) -0.019(9) 0.024(9) -0.061(9)
F1 0.336(10) 0.366(11) 0.329(10) -0.005(9) 0.072(9) 0.011(9)
S2 0.071(3) 0.097(4) 0.181(6) -0.026(4) -0.008(4) 0.006(3)
O4 0.091(9) 0.122(10) 0.181(10) -0.014(9) -0.010(8) 0.004(8)
O5 0.089(8) 0.123(9) 0.164(10) -0.027(9) -0.007(8) 0.005(8)
O6 0.079(8) 0.099(9) 0.153(10) -0.024(8) -0.007(8) 0.023(7)
C62 0.211(8) 0.214(8) 0.231(8) 0.011(8) 0.048(8) -0.005(8)
F6 0.214(11) 0.226(11) 0.224(11) 0.004(10) 0.037(10) -0.001(10)
F5 0.224(11) 0.206(11) 0.253(11) 0.005(10) 0.056(10) -0.012(10)
F4 0.205(11) 0.210(11) 0.236(11) 0.019(10) 0.042(10) -0.006(10)
S3 0.135(4) 0.125(4) 0.145(5) 0.009(4) 0.011(4) 0.012(4)
O9 0.056(5) 0.062(5) 0.117(6) -0.007(5) 0.031(5) 0.024(5)
O8 0.136(7) 0.144(7) 0.143(7) -0.012(7) 0.011(7) 0.020(7)
O7 0.164(9) 0.162(9) 0.160(9) -0.006(8) 0.021(8) 0.000(8)
C63 0.175(6) 0.179(6) 0.187(6) 0.011(6) 0.030(6) 0.026(6)
F9 0.182(9) 0.177(9) 0.205(9) 0.004(8) 0.024(8) 0.013(8)
F8 0.186(6) 0.193(6) 0.201(6) 0.006(6) 0.033(6) 0.026(6)
F7 0.173(7) 0.178(8) 0.189(8) 0.014(7) 0.027(7) 0.009(7)
S3' 0.113(5) 0.118(6) 0.133(6) 0.000(5) 0.014(5) -0.008(5)
O9' 0.089(9) 0.103(9) 0.124(9) -0.011(8) 0.016(8) 0.009(8)
O8' 0.140(8) 0.144(8) 0.146(8) 0.001(8) 0.010(8) 0.004(8)
O7' 0.104(7) 0.104(7) 0.128(7) -0.004(7) 0.027(7) 0.011(7)
C63' 0.167(6) 0.170(6) 0.178(6) 0.007(6) 0.028(6) 0.016(6)
F9' 0.168(9) 0.168(9) 0.173(9) -0.006(9) 0.027(9) 0.015(9)
F8' 0.183(7) 0.186(7) 0.193(7) 0.002(7) 0.033(7) 0.016(7)
F7' 0.177(7) 0.178(7) 0.184(7) 0.013(7) 0.027(7) 0.019(7)
O13 0.203(8) 0.200(9) 0.242(9) -0.013(8) 0.028(8) 0.016(8)
N22 0.183(7) 0.202(7) 0.203(7) -0.018(7) 0.036(6) 0.016(7)
C73 0.184(11) 0.193(12) 0.207(12) -0.021(10) 0.030(10) 0.005(10)
C74 0.212(10) 0.217(11) 0.221(11) -0.006(9) 0.030(9) 0.033(9)
C75 0.183(9) 0.209(9) 0.197(9) -0.017(8) 0.027(8) 0.010(8)
O10 0.154(7) 0.163(7) 0.244(9) 0.024(7) 0.043(7) 0.020(6)
N19 0.144(6) 0.152(7) 0.237(7) -0.017(6) 0.035(6) -0.025(6)
C64 0.154(9) 0.175(10) 0.257(11) -0.022(9) 0.046(9) -0.021(8)
C65 0.196(10) 0.203(10) 0.249(11) -0.008(10) 0.038(9) -0.030(9)
C66 0.140(8) 0.123(8) 0.222(9) -0.014(7) 0.030(7) 0.001(7)
O11 0.173(7) 0.158(7) 0.152(7) -0.007(6) 0.000(6) 0.006(6)
N20 0.240(8) 0.209(7) 0.202(7) -0.019(7) 0.033(7) -0.012(7)
C67 0.238(11) 0.238(11) 0.228(11) -0.020(10) 0.052(9) -0.003(10)
C68 0.294(11) 0.264(11) 0.253(11) -0.008(10) 0.029(10) -0.013(10)
C69 0.195(9) 0.194(9) 0.175(8) -0.015(8) 0.032(8) 0.015(8)
O12 0.182(10) 0.214(11) 0.181(10) 0.008(10) 0.042(9) 0.015(9)
N21 0.167(8) 0.162(8) 0.134(8) 0.002(7) 0.016(7) 0.007(7)
C70 0.170(11) 0.191(12) 0.154(11) -0.001(10) 0.014(10) 0.028(10)
C71 0.180(9) 0.103(7) 0.106(7) 0.013(6) -0.002(7) 0.021(7)
C72 0.164(10) 0.181(10) 0.157(9) 0.009(9) 0.031(9) 0.006(9)
O6W 0.134(9) 0.130(9) 0.161(10) -0.013(8) 0.000(8) 0.020(8)
O5W 0.148(12) 0.123(11) 0.192(13) -0.023(10) 0.008(10) 0.011(10)
O3W 0.226(15) 0.212(15) 0.204(15) 0.018(12) 0.045(12) -0.006(12)
O2W 0.153(11) 0.138(11) 0.166(12) -0.012(10) 0.010(10) 0.027(10)
O4W 0.118(9) 0.153(10) 0.183(10) -0.013(9) 0.050(8) 0.004(8)
O1W 0.152(12) 0.131(12) 0.163(12) -0.002(11) 0.017(10) 0.023(10)

_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 N12 2.343(5) 3_673 ?
Cd1 N14 2.343(5) 3_773 ?
Cd1 N5 2.349(6) 1_455 ?
Cd1 N3 2.362(5) . ?
Cd1 N1 2.371(5) 3_783 ?
Cd1 N10 2.377(5) . ?
N1 C1 1.296(8) . ?
N1 C2 1.341(9) . ?
N1 Cd1 2.371(5) 3_783 ?
N2 C1 1.338(8) . ?
N2 C3 1.356(10) . ?
N2 C4 1.453(8) . ?
N3 C19 1.328(8) . ?
N3 C20 1.378(9) . ?
N4 C19 1.355(8) . ?
N4 C21 1.373(9) . ?
N4 C16 1.439(8) . ?
N5 C28 1.306(8) . ?
N5 C29 1.341(10) . ?
N5 Cd1 2.349(6) 1_655 ?
N6 C28 1.313(9) . ?
N6 C30 1.364(10) . ?
N6 C25 1.455(8) . ?
N7 C10 1.338(8) . ?
N7 C12 1.347(9) . ?
N8 C11 1.326(8) . ?
N8 C10 1.351(8) . ?
N9 C12 1.326(8) . ?
N9 C11 1.348(8) . ?
N10 C31 1.280(8) . ?
N10 C32 1.349(10) . ?
N11 C33 1.331(10) . ?
N11 C31 1.365(9) . ?
N11 C34 1.443(8) . ?
N12 C49 1.335(8) . ?
N12 C50 1.350(10) . ?
N12 Cd1 2.343(5) 3_673 ?
N13 C49 1.330(9) . ?
N13 C51 1.365(10) . ?
N13 C46 1.443(8) . ?
N14 C58 1.311(8) . ?
N14 C59 1.367(10) . ?
N14 Cd1 2.343(5) 3_773 ?
N15 C58 1.353(9) . ?
N15 C60 1.385(9) . ?
N15 C55 1.432(8) . ?
N16 C40 1.323(8) . ?
N16 C42 1.344(8) . ?
N17 C40 1.334(8) . ?
N17 C41 1.337(8) . ?
N18 C42 1.335(8) . ?
N18 C41 1.346(8) . ?
C1 H1A 0.9500 . ?
C2 C3 1.378(11) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C9 1.365(10) . ?
C4 C5 1.372(10) . ?
C5 C6 1.395(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.398(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.370(9) . ?
C7 C10 1.484(9) . ?
C8 C9 1.375(10) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C11 C13 1.477(9) . ?
C12 C22 1.485(9) . ?
C13 C14 1.384(9) . ?
C13 C18 1.389(9) . ?
C14 C15 1.379(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.373(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.397(9) . ?
C17 C18 1.390(9) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.349(10) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C27 1.380(10) . ?
C22 C23 1.383(10) . ?
C23 C24 1.386(10) . ?
C23 H23A 0.9500 . ?
C24 C25 1.378(10) . ?
C24 H24A 0.9500 . ?
C25 C26 1.371(10) . ?
C26 C27 1.412(10) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.339(11) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.374(11) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.325(11) . ?
C34 C39 1.365(10) . ?
C35 C36 1.363(10) . ?
C35 H35A 0.9500 . ?
C36 C37 1.411(9) . ?
C36 H36A 0.9500 . ?
C37 C38 1.381(10) . ?
C37 C40 1.492(9) . ?
C38 C39 1.381(10) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C41 C43 1.471(9) . ?
C42 C52 1.484(9) . ?
C43 C44 1.379(9) . ?
C43 C48 1.403(9) . ?
C44 C45 1.375(10) . ?
C44 H44A 0.9500 . ?
C45 C46 1.377(10) . ?
C45 H45A 0.9500 . ?
C46 C47 1.381(9) . ?
C47 C48 1.379(9) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 C51 1.359(11) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C53 1.389(9) . ?
C52 C57 1.389(9) . ?
C53 C54 1.371(9) . ?
C53 H53A 0.9500 . ?
C54 C55 1.398(9) . ?
C54 H54A 0.9500 . ?
C55 C56 1.357(9) . ?
C56 C57 1.382(9) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.375(10) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
S1 O2 1.383(9) . ?
S1 O1 1.465(10) . ?
S1 O3 1.526(9) . ?
S1 C61 1.724(10) . ?
C61 F3 1.308(11) . ?
C61 F1 1.323(12) . ?
C61 F2 1.329(11) . ?
S2 O6 1.430(11) . ?
S2 O5 1.459(11) . ?
S2 O4 1.470(10) . ?
S2 C62 1.709(11) . ?
C62 F4 1.317(13) . ?
C62 F5 1.318(13) . ?
C62 F6 1.325(12) . ?
S3 O9 1.375(10) . ?
S3 O8 1.468(11) . ?
S3 O7 1.482(11) . ?
S3 C63 1.710(12) . ?
C63 F7 1.307(13) . ?
C63 F8 1.318(12) . ?
C63 F9 1.330(13) . ?
S3' O7' 1.430(13) . ?
S3' O9' 1.448(12) . ?
S3' O8' 1.459(13) . ?
S3' C63' 1.709(12) . ?
C63' F7' 1.319(14) . ?
C63' F9' 1.329(13) . ?
C63' F8' 1.330(13) . ?
O13 C75 1.341(11) . ?
N22 C74 1.347(12) . ?
N22 C73 1.356(12) . ?
N22 C75 1.365(12) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9500 . ?
O10 C66 1.284(12) . ?
N19 C66 1.348(12) . ?
N19 C64 1.371(11) . ?
N19 C65 1.373(12) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9500 . ?
O11 C69 1.305(13) . ?
N20 C68 1.338(12) . ?
N20 C69 1.340(13) . ?
N20 C67 1.368(12) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9500 . ?
O12 C72 1.333(16) . ?
N21 C71 1.340(12) . ?
N21 C72 1.358(14) . ?
N21 C70 1.358(12) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9500 . ?

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
N12 Cd1 N14 89.64(19) 3_673 3_773 ?
N12 Cd1 N5 90.69(19) 3_673 1_455 ?
N14 Cd1 N5 179.6(2) 3_773 1_455 ?
N12 Cd1 N3 179.8(2) 3_673 . ?
N14 Cd1 N3 90.53(19) 3_773 . ?
N5 Cd1 N3 89.14(19) 1_455 . ?
N12 Cd1 N1 94.06(19) 3_673 3_783 ?
N14 Cd1 N1 92.83(19) 3_773 3_783 ?
N5 Cd1 N1 87.4(2) 1_455 3_783 ?
N3 Cd1 N1 85.84(19) . 3_783 ?
N12 Cd1 N10 87.72(19) 3_673 . ?
N14 Cd1 N10 87.0(2) 3_773 . ?
N5 Cd1 N10 92.8(2) 1_455 . ?
N3 Cd1 N10 92.38(19) . . ?
N1 Cd1 N10 178.21(19) 3_783 . ?
C1 N1 C2 105.1(6) . . ?
C1 N1 Cd1 126.7(5) . 3_783 ?
C2 N1 Cd1 123.5(5) . 3_783 ?
C1 N2 C3 107.0(6) . . ?
C1 N2 C4 126.2(6) . . ?
C3 N2 C4 126.4(6) . . ?
C19 N3 C20 105.1(5) . . ?
C19 N3 Cd1 125.2(5) . . ?
C20 N3 Cd1 126.6(4) . . ?
C19 N4 C21 107.1(5) . . ?
C19 N4 C16 125.7(6) . . ?
C21 N4 C16 127.1(6) . . ?
C28 N5 C29 104.2(6) . . ?
C28 N5 Cd1 131.8(5) . 1_655 ?
C29 N5 Cd1 123.9(4) . 1_655 ?
C28 N6 C30 107.3(6) . . ?
C28 N6 C25 127.5(6) . . ?
C30 N6 C25 125.1(6) . . ?
C10 N7 C12 115.1(5) . . ?
C11 N8 C10 115.1(5) . . ?
C12 N9 C11 115.0(6) . . ?
C31 N10 C32 106.5(6) . . ?
C31 N10 Cd1 131.6(5) . . ?
C32 N10 Cd1 120.2(4) . . ?
C33 N11 C31 107.2(6) . . ?
C33 N11 C34 125.3(6) . . ?
C31 N11 C34 127.1(6) . . ?
C49 N12 C50 105.2(6) . . ?
C49 N12 Cd1 125.0(5) . 3_673 ?
C50 N12 Cd1 126.8(4) . 3_673 ?
C49 N13 C51 107.4(6) . . ?
C49 N13 C46 125.0(6) . . ?
C51 N13 C46 127.4(6) . . ?
C58 N14 C59 106.4(6) . . ?
C58 N14 Cd1 131.0(5) . 3_773 ?
C59 N14 Cd1 122.4(4) . 3_773 ?
C58 N15 C60 107.6(5) . . ?
C58 N15 C55 126.9(6) . . ?
C60 N15 C55 125.4(6) . . ?
C40 N16 C42 114.8(5) . . ?
C40 N17 C41 115.2(5) . . ?
C42 N18 C41 115.3(5) . . ?
N1 C1 N2 112.7(6) . . ?
N1 C1 H1A 123.6 . . ?
N2 C1 H1A 123.6 . . ?
N1 C2 C3 110.6(7) . . ?
N1 C2 H2A 124.7 . . ?
C3 C2 H2A 124.7 . . ?
N2 C3 C2 104.6(7) . . ?
N2 C3 H3A 127.7 . . ?
C2 C3 H3A 127.7 . . ?
C9 C4 C5 121.4(6) . . ?
C9 C4 N2 119.3(6) . . ?
C5 C4 N2 119.3(6) . . ?
C4 C5 C6 119.2(6) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C5 C6 C7 119.1(6) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C8 C7 C6 120.2(6) . . ?
C8 C7 C10 120.9(6) . . ?
C6 C7 C10 118.9(6) . . ?
C7 C8 C9 120.1(6) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C4 C9 C8 120.0(6) . . ?
C4 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
N7 C10 N8 124.5(6) . . ?
N7 C10 C7 118.0(6) . . ?
N8 C10 C7 117.5(6) . . ?
N8 C11 N9 125.3(6) . . ?
N8 C11 C13 118.0(6) . . ?
N9 C11 C13 116.7(6) . . ?
N9 C12 N7 125.0(6) . . ?
N9 C12 C22 117.2(6) . . ?
N7 C12 C22 117.8(6) . . ?
C14 C13 C18 119.0(6) . . ?
C14 C13 C11 121.0(6) . . ?
C18 C13 C11 119.9(6) . . ?
C15 C14 C13 121.2(6) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C16 C15 C14 119.1(6) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C15 C16 C17 121.6(6) . . ?
C15 C16 N4 120.8(6) . . ?
C17 C16 N4 117.6(6) . . ?
C18 C17 C16 118.1(6) . . ?
C18 C17 H17A 121.0 . . ?
C16 C17 H17A 121.0 . . ?
C13 C18 C17 121.0(6) . . ?
C13 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
N3 C19 N4 111.2(6) . . ?
N3 C19 H19A 124.4 . . ?
N4 C19 H19A 124.4 . . ?
C21 C20 N3 110.4(6) . . ?
C21 C20 H20A 124.8 . . ?
N3 C20 H20A 124.8 . . ?
C20 C21 N4 106.3(6) . . ?
C20 C21 H21A 126.9 . . ?
N4 C21 H21A 126.9 . . ?
C27 C22 C23 119.6(6) . . ?
C27 C22 C12 121.0(6) . . ?
C23 C22 C12 119.3(6) . . ?
C22 C23 C24 120.9(6) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C25 C24 C23 118.7(7) . . ?
C25 C24 H24A 120.6 . . ?
C23 C24 H24A 120.6 . . ?
C26 C25 C24 122.0(6) . . ?
C26 C25 N6 118.7(6) . . ?
C24 C25 N6 119.2(6) . . ?
C25 C26 C27 118.6(7) . . ?
C25 C26 H26A 120.7 . . ?
C27 C26 H26A 120.7 . . ?
C22 C27 C26 120.1(7) . . ?
C22 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
N5 C28 N6 112.4(6) . . ?
N5 C28 H28A 123.8 . . ?
N6 C28 H28A 123.8 . . ?
C30 C29 N5 111.7(7) . . ?
C30 C29 H29A 124.1 . . ?
N5 C29 H29A 124.1 . . ?
C29 C30 N6 104.4(8) . . ?
C29 C30 H30A 127.8 . . ?
N6 C30 H30A 127.8 . . ?
N10 C31 N11 111.1(6) . . ?
N10 C31 H31A 124.4 . . ?
N11 C31 H31A 124.4 . . ?
N10 C32 C33 109.4(7) . . ?
N10 C32 H32A 125.3 . . ?
C33 C32 H32A 125.3 . . ?
N11 C33 C32 105.7(7) . . ?
N11 C33 H33A 127.2 . . ?
C32 C33 H33A 127.2 . . ?
C35 C34 C39 118.1(6) . . ?
C35 C34 N11 122.2(6) . . ?
C39 C34 N11 119.6(6) . . ?
C34 C35 C36 125.5(7) . . ?
C34 C35 H35A 117.3 . . ?
C36 C35 H35A 117.3 . . ?
C35 C36 C37 115.8(6) . . ?
C35 C36 H36A 122.1 . . ?
C37 C36 H36A 122.1 . . ?
C38 C37 C36 119.9(6) . . ?
C38 C37 C40 120.4(6) . . ?
C36 C37 C40 119.6(6) . . ?
C39 C38 C37 119.5(7) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
C34 C39 C38 120.7(7) . . ?
C34 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
N16 C40 N17 125.7(6) . . ?
N16 C40 C37 117.2(6) . . ?
N17 C40 C37 117.1(6) . . ?
N17 C41 N18 124.2(6) . . ?
N17 C41 C43 118.3(5) . . ?
N18 C41 C43 117.6(6) . . ?
N18 C42 N16 124.8(6) . . ?
N18 C42 C52 116.8(6) . . ?
N16 C42 C52 118.3(6) . . ?
C44 C43 C48 118.2(6) . . ?
C44 C43 C41 122.1(6) . . ?
C48 C43 C41 119.6(6) . . ?
C45 C44 C43 121.3(6) . . ?
C45 C44 H44A 119.4 . . ?
C43 C44 H44A 119.4 . . ?
C44 C45 C46 119.5(6) . . ?
C44 C45 H45A 120.2 . . ?
C46 C45 H45A 120.2 . . ?
C45 C46 C47 121.0(6) . . ?
C45 C46 N13 120.4(6) . . ?
C47 C46 N13 118.6(6) . . ?
C48 C47 C46 119.0(6) . . ?
C48 C47 H47A 120.5 . . ?
C46 C47 H47A 120.5 . . ?
C47 C48 C43 120.9(6) . . ?
C47 C48 H48A 119.5 . . ?
C43 C48 H48A 119.5 . . ?
N13 C49 N12 111.3(6) . . ?
N13 C49 H49A 124.3 . . ?
N12 C49 H49A 124.3 . . ?
N12 C50 C51 110.3(7) . . ?
N12 C50 H50A 124.9 . . ?
C51 C50 H50A 124.9 . . ?
C50 C51 N13 105.8(7) . . ?
C50 C51 H51A 127.1 . . ?
N13 C51 H51A 127.1 . . ?
C53 C52 C57 118.7(6) . . ?
C53 C52 C42 120.2(6) . . ?
C57 C52 C42 121.1(6) . . ?
C54 C53 C52 121.4(6) . . ?
C54 C53 H53A 119.3 . . ?
C52 C53 H53A 119.3 . . ?
C53 C54 C55 118.7(6) . . ?
C53 C54 H54A 120.6 . . ?
C55 C54 H54A 120.6 . . ?
C56 C55 C54 120.5(6) . . ?
C56 C55 N15 121.3(6) . . ?
C54 C55 N15 118.3(6) . . ?
C55 C56 C57 120.7(6) . . ?
C55 C56 H56A 119.6 . . ?
C57 C56 H56A 119.6 . . ?
C56 C57 C52 119.9(6) . . ?
C56 C57 H57A 120.1 . . ?
C52 C57 H57A 120.1 . . ?
N14 C58 N15 111.1(6) . . ?
N14 C58 H58A 124.4 . . ?
N15 C58 H58A 124.4 . . ?
N14 C59 C60 110.1(6) . . ?
N14 C59 H59A 125.0 . . ?
C60 C59 H59A 125.0 . . ?
C59 C60 N15 104.7(7) . . ?
C59 C60 H60A 127.7 . . ?
N15 C60 H60A 127.7 . . ?
O2 S1 O1 106.2(7) . . ?
O2 S1 O3 113.4(8) . . ?
O1 S1 O3 120.8(8) . . ?
O2 S1 C61 106.8(6) . . ?
O1 S1 C61 106.5(7) . . ?
O3 S1 C61 102.1(6) . . ?
F3 C61 F1 97.1(10) . . ?
F3 C61 F2 98.2(9) . . ?
F1 C61 F2 100.3(9) . . ?
F3 C61 S1 118.2(10) . . ?
F1 C61 S1 117.8(9) . . ?
F2 C61 S1 120.8(10) . . ?
O6 S2 O5 112.5(10) . . ?
O6 S2 O4 118.1(10) . . ?
O5 S2 O4 108.4(11) . . ?
O6 S2 C62 107.5(9) . . ?
O5 S2 C62 104.2(8) . . ?
O4 S2 C62 104.9(9) . . ?
F4 C62 F5 106.5(14) . . ?
F4 C62 F6 90.5(13) . . ?
F5 C62 F6 101.6(14) . . ?
F4 C62 S2 122.6(12) . . ?
F5 C62 S2 114.6(11) . . ?
F6 C62 S2 117.0(12) . . ?
O9 S3 O8 120.5(10) . . ?
O9 S3 O7 114.2(11) . . ?
O8 S3 O7 105.7(11) . . ?
O9 S3 C63 107.4(7) . . ?
O8 S3 C63 101.7(10) . . ?
O7 S3 C63 105.7(10) . . ?
F7 C63 F8 105.9(14) . . ?
F7 C63 F9 86.0(12) . . ?
F8 C63 F9 104.9(13) . . ?
F7 C63 S3 124.4(11) . . ?
F8 C63 S3 115.5(10) . . ?
F9 C63 S3 115.3(12) . . ?
O7' S3' O9' 117.5(13) . . ?
O7' S3' O8' 111.0(15) . . ?
O9' S3' O8' 109.9(14) . . ?
O7' S3' C63' 108.8(11) . . ?
O9' S3' C63' 107.5(12) . . ?
O8' S3' C63' 100.7(10) . . ?
F7' C63' F9' 89.6(16) . . ?
F7' C63' F8' 106.3(15) . . ?
F9' C63' F8' 98.8(17) . . ?
F7' C63' S3' 121.8(12) . . ?
F9' C63' S3' 117.4(14) . . ?
F8' C63' S3' 117.7(14) . . ?
C74 N22 C73 115.0(12) . . ?
C74 N22 C75 120.8(9) . . ?
C73 N22 C75 124.2(10) . . ?
N22 C73 H73A 109.5 . . ?
N22 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N22 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N22 C74 H74A 109.5 . . ?
N22 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N22 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O13 C75 N22 115.1(10) . . ?
O13 C75 H75A 122.4 . . ?
N22 C75 H75A 122.4 . . ?
C66 N19 C64 128.3(11) . . ?
C66 N19 C65 115.8(10) . . ?
C64 N19 C65 115.9(11) . . ?
N19 C64 H64A 109.5 . . ?
N19 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N19 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N19 C65 H65A 109.5 . . ?
N19 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N19 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O10 C66 N19 112.3(11) . . ?
O10 C66 H66A 123.8 . . ?
N19 C66 H66A 123.8 . . ?
C68 N20 C69 120.1(12) . . ?
C68 N20 C67 115.4(14) . . ?
C69 N20 C67 123.5(12) . . ?
N20 C67 H67A 109.5 . . ?
N20 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N20 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N20 C68 H68A 109.5 . . ?
N20 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N20 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O11 C69 N20 117.8(12) . . ?
O11 C69 H69A 121.1 . . ?
N20 C69 H69A 121.1 . . ?
C71 N21 C72 114.5(12) . . ?
C71 N21 C70 117.2(15) . . ?
C72 N21 C70 126.6(15) . . ?
N21 C70 H70A 109.5 . . ?
N21 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N21 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N21 C71 H71A 109.5 . . ?
N21 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N21 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O12 C72 N21 105.7(14) . . ?
O12 C72 H72A 127.1 . . ?
N21 C72 H72A 127.1 . . ?

_diffrn_measured_fraction_theta_max 0.939
_diffrn_reflns_theta_full        62.03
_diffrn_measured_fraction_theta_full 0.939
_refine_diff_density_max         4.191
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.137

#================================ END