#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:34:49 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178876 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/05/4110530.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4110530
loop_
_publ_author_name
'Nanfeng Zheng'
'Haiwei Lu'
'Xianhui Bu'
'Pingyun Feng'
_publ_section_title
;
 Metal-Chelate Dye-Controlled Organization of Cd32S14(SPh)404-
 Nanoclusters into Three-Dimensional Molecular and Covalent Open
 Architecture
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4528
_journal_page_last               4529
_journal_paper_doi               10.1021/ja060006+
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C264 H244 Cd32 Fe N6 S52'
_chemical_formula_weight         8820.42
_chemical_name_common            COV-10CdS-FePAL
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.386(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   48.250(2)
_cell_length_b                   48.650(2)
_cell_length_c                   35.6515(14)
_cell_measurement_reflns_used    1242
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      5.2
_cell_volume                     62788(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            311750
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        'Not measured'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.551
_exptl_absorpt_correction_T_max  0.6294
_exptl_absorpt_correction_T_min  0.5680
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_description       'fragment of prism'
_exptl_crystal_F_000             34112
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.842
_refine_diff_density_min         -1.733
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1629
_refine_ls_number_reflns         41035
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1263P)²+976.2327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2307
_reflns_number_gt                28890
_reflns_number_total             41035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0600062Bsi20060310_033049_1.cif
_cod_data_source_block           COV-10CdS-FePAL
_cod_original_cell_volume        62788(4)
_cod_database_code               4110530
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
S1 S 0.13146(12) 0.87975(10) 0.77866(17) 0.0593(12) Uani 1 1 d .
S2 S 0.25316(14) 1.03770(9) 0.65903(18) 0.0666(14) Uani 1 1 d .
S3 S 0.25267(15) 0.97006(9) 0.87441(17) 0.0632(13) Uani 1 1 d .
S4 S 0.19299(14) 0.87505(9) 0.93488(19) 0.0598(12) Uani 1 1 d .
S5 S 0.14951(14) 0.96418(10) 0.75898(18) 0.0660(13) Uani 1 1 d .
S6 S 0.08462(13) 0.85393(9) 0.53935(15) 0.0587(12) Uani 1 1 d .
S7 S 0.38353(11) 0.86458(9) 0.76560(16) 0.0516(11) Uani 1 1 d .
S8 S 0.24252(12) 0.98581(9) 0.55624(17) 0.0545(11) Uani 1 1 d .
S9 S 0.22545(12) 0.77229(9) 0.62624(17) 0.0527(11) Uani 1 1 d .
S10 S 0.15347(13) 0.83688(9) 0.52399(15) 0.0580(12) Uani 1 1 d .
S11 S 0.44710(11) 0.79554(10) 0.84616(15) 0.0551(12) Uani 1 1 d .
S12 S 0.31553(11) 0.92682(8) 0.65926(16) 0.0467(10) Uani 1 1 d .
S13 S 0.19957(13) 1.06763(9) 0.52125(16) 0.0532(11) Uani 1 1 d .
S14 S 0.33671(11) 0.78362(9) 0.72916(16) 0.0479(10) Uani 1 1 d .
S15 S 0.05259(10) 0.69613(9) 0.48937(15) 0.0476(10) Uani 1 1 d .
S16 S 0.19787(10) 0.80792(8) 0.86499(13) 0.0421(9) Uani 1 1 d .
S17 S 0.11459(10) 0.90844(8) 0.65086(14) 0.0444(9) Uani 1 1 d .
S18 S 0.11935(12) 0.75596(9) 0.51143(16) 0.0512(11) Uani 1 1 d .
S19 S 0.37509(9) 0.81695(8) 0.96871(13) 0.0371(9) Uani 1 1 d .
S20 S 0.27121(11) 0.84874(8) 0.63387(15) 0.0450(10) Uani 1 1 d .
S21 S 0.48320(15) 0.86467(11) 0.9338(3) 0.123(3) Uani 1 1 d .
S22 S 0.16479(16) 0.98438(9) 0.6627(2) 0.0716(14) Uani 1 1 d .
S23 S 0.19786(14) 0.91176(11) 0.54212(18) 0.0797(17) Uani 1 1 d .
S24 S 0.15464(14) 0.94577(12) 0.87280(17) 0.0756(16) Uani 1 1 d .
S25 S 0.40948(13) 0.92321(13) 0.8522(2) 0.104(2) Uani 1 1 d D
S26 S 0.15141(13) 1.00501(10) 0.53481(18) 0.0693(15) Uani 1 1 d .
S27 S 0.25360(14) 1.00705(9) 0.77158(19) 0.0661(13) Uani 1 1 d .
S28 S 0.11901(14) 0.92996(11) 0.54016(18) 0.0827(18) Uani 1 1 d .
S33 S 0.30258(8) 0.86863(7) 0.86277(11) 0.0262(7) Uani 1 1 d .
S34 S 0.15874(9) 0.80088(7) 0.63720(12) 0.0288(8) Uani 1 1 d .
S35 S 0.22816(9) 0.92745(7) 0.76144(12) 0.0318(8) Uani 1 1 d .
S36 S 0.13111(10) 0.71913(8) 0.62685(14) 0.0433(9) Uani 1 1 d .
S37 S 0.26939(9) 0.81887(7) 0.74456(12) 0.0273(7) Uani 1 1 d .
S38 S 0.30527(9) 0.89918(7) 0.75568(12) 0.0297(8) Uani 1 1 d .
S39 S 0.19290(9) 0.84732(7) 0.75400(12) 0.0283(8) Uani 1 1 d .
S40 S 0.19374(9) 0.87774(7) 0.64427(12) 0.0323(8) Uani 1 1 d .
S41 S 0.37682(9) 0.83995(7) 0.85369(12) 0.0303(8) Uani 1 1 d .
S42 S 0.23030(10) 0.95553(8) 0.65375(14) 0.0414(9) Uani 1 1 d .
S43 S 0.22473(9) 0.89979(7) 0.86530(12) 0.0331(8) Uani 1 1 d .
S44 S 0.41120(10) 0.88528(9) 0.95994(14) 0.0440(10) Uani 1 1 d .
S45 S 0.26976(9) 0.78365(7) 0.85447(12) 0.0331(8) Uani 1 1 d .
S46 S 0.24237(10) 0.74098(8) 0.73089(14) 0.0421(9) Uani 1 1 d .
S47 S 0.34055(10) 0.91072(8) 0.98211(13) 0.0404(9) Uani 1 1 d .
S48 S 0.04907(9) 0.77793(7) 0.53623(13) 0.0348(8) Uani 1 1 d .
S49 S 0.45978(9) 0.79254(8) 0.97163(13) 0.0388(9) Uani 1 1 d .
S50 S 0.28738(10) 0.84157(8) 0.95462(13) 0.0393(9) Uani 1 1 d .
S51 S 0.15731(9) 0.76940(7) 0.73380(12) 0.0333(8) Uani 1 1 d .
S52 S 0.32780(11) 0.97837(8) 0.75380(15) 0.0482(10) Uani 1 1 d .
S53 S 0.26925(11) 0.94266(8) 0.99624(14) 0.0428(9) Uani 1 1 d .
S54 S 0.08557(9) 0.82867(7) 0.65562(13) 0.0353(8) Uani 1 1 d .
S55 S 0.35244(9) 0.76749(8) 0.84990(13) 0.0384(9) Uani 1 1 d .
S56 S 0.33957(11) 0.95145(8) 0.87649(13) 0.0423(9) Uani 1 1 d .
Cd1 Cd 0.31145(2) 0.857387(19) 0.80238(3) 0.0273(2) Uani 1 1 d .
Cd2 Cd 0.23718(2) 0.88548(2) 0.80933(3) 0.0283(2) Uani 1 1 d .
Cd3 Cd 0.23929(3) 0.91426(2) 0.70401(3) 0.0308(2) Uani 1 1 d .
Cd4 Cd 0.20516(3) 0.837215(19) 0.69687(3) 0.0276(2) Uani 1 1 d .
Cd5 Cd 0.34817(3) 0.90711(2) 0.91725(3) 0.0318(2) Uani 1 1 d .
Cd6 Cd 0.28342(3) 0.77787(2) 0.79926(4) 0.0303(2) Uani 1 1 d .
Cd7 Cd 0.12939(3) 0.86921(2) 0.70576(4) 0.0353(3) Uani 1 1 d .
Cd8 Cd 0.12778(3) 0.89304(2) 0.59802(4) 0.0410(3) Uani 1 1 d .
Cd9 Cd 0.20872(3) 0.86749(2) 0.58937(4) 0.0417(3) Uani 1 1 d .
Cd10 Cd 0.17751(3) 0.75644(2) 0.68518(4) 0.0351(3) Uani 1 1 d .
Cd11 Cd 0.30476(3) 0.82509(2) 0.90433(3) 0.0308(2) Uani 1 1 d .
Cd12 Cd 0.20629(3) 0.80280(2) 0.80146(4) 0.0315(2) Uani 1 1 d .
Cd13 Cd 0.27354(3) 0.96341(2) 0.82477(4) 0.0432(3) Uani 1 1 d .
Cd14 Cd 0.09402(3) 0.81602(2) 0.59548(4) 0.0327(2) Uani 1 1 d .
Cd15 Cd 0.39159(3) 0.80503(2) 0.91690(4) 0.0339(3) Uani 1 1 d .
Cd16 Cd 0.16220(3) 0.79410(2) 0.57015(4) 0.0402(3) Uani 1 1 d .
Cd17 Cd 0.42036(3) 0.88034(2) 0.89695(4) 0.0420(3) Uani 1 1 d .
Cd18 Cd 0.34461(3) 0.93924(2) 0.81355(4) 0.0397(3) Uani 1 1 d .
Cd19 Cd 0.31665(3) 0.88262(2) 0.69899(4) 0.0396(3) Uani 1 1 d .
Cd20 Cd 0.21821(3) 0.85614(2) 0.89683(4) 0.0440(3) Uani 1 1 d .
Cd21 Cd 0.16205(3) 0.94387(2) 0.70561(4) 0.0447(3) Uani 1 1 d .
Cd22 Cd 0.48405(3) 0.81369(2) 0.93374(4) 0.0369(3) Uani 1 1 d .
Cd23 Cd 0.27674(3) 0.92996(2) 0.93434(4) 0.0405(3) Uani 1 1 d .
Cd24 Cd 0.08616(3) 0.73971(2) 0.53963(4) 0.0379(3) Uani 1 1 d .
Cd25 Cd 0.20634(3) 0.92534(2) 0.95756(4) 0.0428(3) Uani 1 1 d .
Cd26 Cd 0.38324(3) 0.81711(2) 0.79608(4) 0.0409(3) Uani 1 1 d .
Cd27 Cd 0.16276(3) 0.96817(3) 0.59314(5) 0.0540(3) Uani 1 1 d .
Cd28 Cd 0.25008(3) 0.94378(2) 0.60516(5) 0.0500(3) Uani 1 1 d .
Cd29 Cd 0.26329(3) 0.99642(2) 0.71163(5) 0.0528(3) Uani 1 1 d .
Cd30 Cd 0.27511(3) 0.80907(2) 0.68007(4) 0.0381(3) Uani 1 1 d .
Cd31 Cd 0.16457(3) 0.92588(3) 0.81643(4) 0.0494(3) Uani 1 1 d .
Cd32 Cd 0.21257(3) 1.02356(3) 0.56810(5) 0.0540(3) Uani 1 1 d .
C1N C 0.4522(5) 0.1236(4) 0.6395(6) 0.061(5) Uani 1 1 d .
C2N C 0.4201(5) 0.1284(4) 0.5895(6) 0.059(5) Uani 1 1 d .
C3N C 0.3953(5) 0.1487(4) 0.5773(6) 0.068(6) Uani 1 1 d .
C4N C 0.4019(4) 0.1640(4) 0.6152(6) 0.055(5) Uani 1 1 d .
C5N C 0.4329(4) 0.1589(3) 0.6641(5) 0.043(4) Uani 1 1 d .
C6N C 0.4809(4) 0.1796(3) 0.7905(6) 0.049(4) Uani 1 1 d .
C7N C 0.4585(5) 0.2008(4) 0.7848(7) 0.068(5) Uani 1 1 d .
C8N C 0.4265(5) 0.2088(4) 0.7351(8) 0.066(5) Uani 1 1 d .
C9N C 0.4175(4) 0.1944(4) 0.6954(6) 0.052(4) Uani 1 1 d .
C10N C 0.4412(4) 0.1739(3) 0.7047(6) 0.045(4) Uani 1 1 d .
C11N C 0.3852(5) 0.2007(4) 0.6432(9) 0.077(6) Uani 1 1 d .
C12N C 0.3774(5) 0.1858(4) 0.6049(7) 0.070(6) Uani 1 1 d .
C13N C 0.4869(5) 0.0810(4) 0.7524(6) 0.061(5) Uani 1 1 d .
C14N C 0.4730(7) 0.0556(4) 0.7550(7) 0.086(8) Uani 1 1 d .
C15N C 0.4470(9) 0.0590(7) 0.7615(9) 0.119(11) Uani 1 1 d .
C16N C 0.4342(7) 0.0828(6) 0.7609(10) 0.098(8) Uani 1 1 d .
C17N C 0.4499(5) 0.1090(5) 0.7597(7) 0.080(6) Uani 1 1 d .
C18N C 0.4871(9) 0.0310(4) 0.7528(10) 0.119(15) Uani 1 1 d .
Fe1 Fe 0.5000 0.13677(6) 0.7500 0.0378(7) Uani 1 2 d S
N1 N 0.4587(3) 0.1389(3) 0.6777(4) 0.043(3) Uani 1 1 d .
N2 N 0.4719(3) 0.1661(3) 0.7509(4) 0.043(3) Uani 1 1 d .
N3 N 0.4751(4) 0.1062(3) 0.7542(5) 0.050(3) Uani 1 1 d .
C11 C 0.0835(4) 0.7727(4) 0.4552(6) 0.084(6) Uiso 1 1 d G
C12 C 0.0700(7) 0.7608(4) 0.4104(9) 0.172(14) Uiso 1 1 d G
C13 C 0.0410(7) 0.7731(6) 0.3652(7) 0.206(18) Uiso 1 1 d G
C14 C 0.0256(6) 0.7974(6) 0.3648(7) 0.23(2) Uiso 1 1 d G
C15 C 0.0391(6) 0.8092(4) 0.4096(10) 0.171(14) Uiso 1 1 d G
C16 C 0.0680(5) 0.7969(4) 0.4548(7) 0.091(7) Uiso 1 1 d G
C21 C 0.0334(2) 0.7664(2) 0.5669(3) 0.035(3) Uani 1 1 d G
C22 C -0.0045(2) 0.7648(2) 0.5386(2) 0.039(4) Uani 1 1 d G
C23 C -0.01840(17) 0.7570(2) 0.5610(3) 0.048(4) Uani 1 1 d G
C24 C 0.0057(2) 0.7508(2) 0.6117(3) 0.055(4) Uani 1 1 d G
C25 C 0.0436(2) 0.7524(2) 0.6400(2) 0.047(4) Uani 1 1 d G
C26 C 0.05747(16) 0.7602(2) 0.6176(3) 0.037(3) Uani 1 1 d G
C31 C 0.1529(3) 0.6945(3) 0.6172(5) 0.053(4) Uiso 1 1 d G
C32 C 0.1424(4) 0.6672(3) 0.6124(6) 0.112(8) Uiso 1 1 d G
C33 C 0.1589(5) 0.6468(2) 0.6056(7) 0.145(11) Uiso 1 1 d G
C34 C 0.1858(5) 0.6537(3) 0.6036(7) 0.114(9) Uiso 1 1 d G
C35 C 0.1963(4) 0.6809(3) 0.6083(6) 0.095(7) Uiso 1 1 d G
C36 C 0.1798(3) 0.7014(2) 0.6151(5) 0.058(4) Uiso 1 1 d G
C41 C 0.1586(3) 0.73919(15) 0.7633(3) 0.034(3) Uani 1 1 d G
C42 C 0.1363(3) 0.71721(19) 0.7329(3) 0.047(4) Uani 1 1 d G
C43 C 0.1360(3) 0.69335(17) 0.7540(4) 0.054(4) Uani 1 1 d G
C44 C 0.1579(3) 0.69146(18) 0.8055(4) 0.065(5) Uani 1 1 d G
C45 C 0.1801(3) 0.7134(2) 0.8359(3) 0.062(5) Uani 1 1 d G
C46 C 0.1805(3) 0.73730(18) 0.8148(3) 0.053(4) Uani 1 1 d G
C51 C 0.2412(3) 0.7103(2) 0.7573(4) 0.058(5) Uani 1 1 d G
C52 C 0.2456(4) 0.6852(3) 0.7434(5) 0.094(8) Uani 1 1 d G
C53 C 0.2440(4) 0.66093(19) 0.7625(6) 0.114(10) Uani 1 1 d G
C54 C 0.2379(4) 0.6619(2) 0.7956(6) 0.099(8) Uani 1 1 d G
C55 C 0.2335(4) 0.6871(3) 0.8096(5) 0.088(7) Uani 1 1 d G
C56 C 0.2352(3) 0.7113(2) 0.7904(5) 0.066(5) Uani 1 1 d G
C61 C 0.2310(9) 0.7496(5) 0.5961(12) 0.144(11) Uiso 1 1 d G
C62 C 0.2073(6) 0.7454(6) 0.5448(10) 0.137(11) Uiso 1 1 d G
C63 C 0.2150(10) 0.7252(7) 0.5254(10) 0.26(2) Uiso 1 1 d G
C64 C 0.2466(12) 0.7091(6) 0.5573(18) 0.30(3) Uiso 1 1 d G
C65 C 0.2703(8) 0.7133(7) 0.6087(17) 0.32(3) Uiso 1 1 d G
C66 C 0.2626(8) 0.7336(8) 0.6281(8) 0.23(2) Uiso 1 1 d G
C71 C 0.1615(9) 0.8225(4) 0.4856(10) 0.116(9) Uiso 1 1 d G
C72 C 0.1973(7) 0.8151(6) 0.5079(9) 0.198(17) Uiso 1 1 d G
C73 C 0.2041(8) 0.8023(7) 0.4798(16) 0.27(3) Uiso 1 1 d G
C74 C 0.1750(13) 0.7969(6) 0.4294(16) 0.25(2) Uiso 1 1 d G
C75 C 0.1392(10) 0.8043(7) 0.4071(8) 0.23(2) Uiso 1 1 d G
C76 C 0.1324(6) 0.8171(6) 0.4352(11) 0.201(17) Uiso 1 1 d G
C81 C 0.0365(4) 0.8663(4) 0.5053(6) 0.106(8) Uiso 1 1 d G
C82 C 0.0080(6) 0.8472(3) 0.4787(7) 0.094(7) Uiso 1 1 d G
C83 C -0.0283(5) 0.8557(5) 0.4512(7) 0.150(12) Uiso 1 1 d G
C84 C -0.0362(5) 0.8833(5) 0.4502(9) 0.190(16) Uiso 1 1 d G
C85 C -0.0076(8) 0.9024(3) 0.4768(10) 0.188(16) Uiso 1 1 d G
C86 C 0.0287(6) 0.8939(4) 0.5043(8) 0.139(11) Uiso 1 1 d G
C91 C 0.1603(7) 0.9804(4) 0.8727(10) 0.104(8) Uiso 1 1 d G
C92 C 0.1350(5) 0.9953(6) 0.8290(7) 0.163(13) Uiso 1 1 d G
C93 C 0.1401(8) 1.0234(6) 0.8282(10) 0.23(2) Uiso 1 1 d G
C94 C 0.1705(10) 1.0365(4) 0.8712(14) 0.207(18) Uiso 1 1 d G
C95 C 0.1958(7) 1.0215(6) 0.9149(10) 0.182(15) Uiso 1 1 d G
C96 C 0.1907(6) 0.9935(6) 0.9157(7) 0.164(13) Uiso 1 1 d G
C101 C 0.1560(6) 1.0796(7) 0.4890(10) 0.171(14) Uiso 1 1 d G
C102 C 0.1514(10) 1.1055(7) 0.5007(10) 0.28(3) Uiso 1 1 d G
C103 C 0.1164(13) 1.1172(5) 0.4712(15) 0.29(3) Uiso 1 1 d G
C104 C 0.0861(8) 1.1030(7) 0.4300(13) 0.221(19) Uiso 1 1 d G
C105 C 0.0907(7) 1.0771(7) 0.4184(8) 0.161(13) Uiso 1 1 d G
C106 C 0.1257(10) 1.0654(4) 0.4479(12) 0.158(13) Uiso 1 1 d G
C111 C 0.1368(10) 1.0106(6) 0.6551(19) 0.213(18) Uiso 1 1 d G
C112 C 0.1049(12) 1.0192(7) 0.6084(13) 0.199(17) Uiso 1 1 d G
C113 C 0.0838(7) 1.0403(8) 0.6046(12) 0.201(17) Uiso 1 1 d G
C114 C 0.0945(11) 1.0527(5) 0.6476(19) 0.209(18) Uiso 1 1 d G
C115 C 0.1264(13) 1.0441(8) 0.6944(13) 0.29(3) Uiso 1 1 d G
C116 C 0.1476(8) 1.0230(9) 0.6981(11) 0.27(3) Uiso 1 1 d G
C121 C 0.0853(6) 0.8806(7) 0.7541(13) 0.184(15) Uiso 1 1 d G
C122 C 0.0556(10) 0.8670(5) 0.7112(11) 0.159(13) Uiso 1 1 d G
C123 C 0.0211(7) 0.8677(5) 0.6976(9) 0.156(12) Uiso 1 1 d G
C124 C 0.0165(8) 0.8820(7) 0.7269(14) 0.210(18) Uiso 1 1 d G
C125 C 0.0463(13) 0.8955(7) 0.7697(13) 0.29(3) Uiso 1 1 d G
C126 C 0.0807(10) 0.8948(6) 0.7833(9) 0.27(3) Uiso 1 1 d G
C131 C 0.1520(2) 0.8002(2) 0.8355(4) 0.035(3) Uiso 1 1 d G
C132 C 0.1228(3) 0.8038(2) 0.7845(3) 0.054(4) Uiso 1 1 d G
C133 C 0.0876(3) 0.7947(3) 0.7625(4) 0.089(7) Uiso 1 1 d G
C134 C 0.0816(3) 0.7820(3) 0.7915(6) 0.098(7) Uiso 1 1 d G
C135 C 0.1107(4) 0.7784(3) 0.8425(5) 0.112(8) Uiso 1 1 d G
C136 C 0.1459(3) 0.7875(3) 0.8645(3) 0.073(5) Uiso 1 1 d G
C141 C 0.3617(3) 0.73451(18) 0.8785(4) 0.049(4) Uani 1 1 d G
C142 C 0.3331(2) 0.7176(2) 0.8648(5) 0.086(7) Uani 1 1 d G
C143 C 0.3409(3) 0.6919(2) 0.8868(6) 0.089(7) Uani 1 1 d G
C144 C 0.3773(3) 0.6831(2) 0.9226(5) 0.093(8) Uani 1 1 d G
C145 C 0.4059(2) 0.7000(2) 0.9363(5) 0.082(7) Uani 1 1 d G
C146 C 0.3981(2) 0.7257(2) 0.9143(5) 0.064(5) Uani 1 1 d G
C151 C 0.3466(4) 0.7840(3) 0.6888(5) 0.052(4) Uiso 1 1 d G
C152 C 0.3454(4) 0.8080(2) 0.6666(6) 0.091(7) Uiso 1 1 d G
C153 C 0.3534(5) 0.8073(3) 0.6357(6) 0.115(9) Uiso 1 1 d G
C154 C 0.3627(5) 0.7825(5) 0.6270(7) 0.120(9) Uiso 1 1 d G
C155 C 0.3639(6) 0.7585(3) 0.6492(8) 0.184(15) Uiso 1 1 d G
C156 C 0.3559(5) 0.7592(2) 0.6801(7) 0.148(12) Uiso 1 1 d G
C161 C 0.2051(9) 0.9019(9) 0.5000(11) 0.214(19) Uiso 1 1 d G
C162 C 0.1958(10) 0.8751(8) 0.4821(16) 0.33(3) Uiso 1 1 d G
C163 C 0.2058(12) 0.8646(5) 0.4563(15) 0.32(3) Uiso 1 1 d G
C164 C 0.2252(11) 0.8809(9) 0.4483(12) 0.28(3) Uiso 1 1 d G
C165 C 0.2345(8) 0.9077(8) 0.4662(12) 0.22(2) Uiso 1 1 d G
C166 C 0.2245(8) 0.9182(5) 0.4921(10) 0.137(11) Uiso 1 1 d G
C171 C 0.0774(6) 0.9475(5) 0.5160(12) 0.133(10) Uiso 1 1 d G
C172 C 0.0533(11) 0.9515(6) 0.4646(12) 0.193(16) Uiso 1 1 d G
C173 C 0.0188(9) 0.9633(7) 0.4400(9) 0.27(3) Uiso 1 1 d G
C174 C 0.0086(7) 0.9712(7) 0.4668(17) 0.31(3) Uiso 1 1 d G
C175 C 0.0327(11) 0.9672(7) 0.5182(17) 0.27(3) Uiso 1 1 d G
C176 C 0.0671(9) 0.9553(6) 0.5428(8) 0.181(15) Uiso 1 1 d G
C181 C 0.1246(8) 0.9947(6) 0.4757(9) 0.070(11) Uiso 0.50 1 d PG
C182 C 0.0900(9) 1.0054(6) 0.4366(13) 0.101(15) Uiso 0.50 1 d PG
C183 C 0.0704(8) 0.9959(8) 0.3882(11) 0.15(2) Uiso 0.50 1 d PG
C184 C 0.0855(11) 0.9757(8) 0.3788(10) 0.122(18) Uiso 0.50 1 d PG
C185 C 0.1202(11) 0.9649(7) 0.4180(15) 0.15(2) Uiso 0.50 1 d PG
C186 C 0.1398(7) 0.9745(6) 0.4664(12) 0.093(14) Uiso 0.50 1 d PG
C18A C 0.1195(8) 1.0263(5) 0.5208(11) 0.059(9) Uiso 0.50 1 d PG
C18B C 0.0828(9) 1.0180(5) 0.4901(13) 0.13(2) Uiso 0.50 1 d PG
C18C C 0.0563(6) 1.0359(8) 0.4806(14) 0.19(3) Uiso 0.50 1 d PG
C18D C 0.0665(8) 1.0620(7) 0.5019(13) 0.101(15) Uiso 0.50 1 d PG
C18E C 0.1032(9) 1.0702(5) 0.5326(11) 0.070(11) Uiso 0.50 1 d PG
C18F C 0.1297(6) 1.0524(6) 0.5421(11) 0.111(17) Uiso 0.50 1 d PG
C191 C 0.1008(5) 0.9645(6) 0.7155(8) 0.118(9) Uiso 1 1 d G
C192 C 0.0832(10) 0.9882(5) 0.6874(12) 0.201(17) Uiso 1 1 d G
C193 C 0.0449(10) 0.9891(7) 0.6511(11) 0.31(3) Uiso 1 1 d G
C194 C 0.0242(6) 0.9663(10) 0.6430(10) 0.221(19) Uiso 1 1 d G
C195 C 0.0418(10) 0.9426(7) 0.6711(14) 0.29(3) Uiso 1 1 d G
C196 C 0.0801(10) 0.9417(5) 0.7073(12) 0.202(17) Uiso 1 1 d G
C201 C 0.2011(4) 0.8557(3) 0.9809(5) 0.074(6) Uiso 1 1 d G
C202 C 0.1782(4) 0.8336(3) 0.9688(5) 0.102(8) Uiso 1 1 d G
C203 C 0.1846(5) 0.8179(3) 1.0065(7) 0.125(9) Uiso 1 1 d G
C204 C 0.2140(5) 0.8243(3) 1.0563(6) 0.120(9) Uiso 1 1 d G
C205 C 0.2370(4) 0.8464(3) 1.0684(4) 0.096(7) Uiso 1 1 d G
C206 C 0.2305(4) 0.8621(3) 1.0307(5) 0.077(6) Uiso 1 1 d G
C211 C 0.2866(3) 0.81159(18) 0.9833(3) 0.041(4) Uani 1 1 d G
C212 C 0.2724(3) 0.8147(2) 1.0067(4) 0.061(5) Uani 1 1 d G
C213 C 0.2732(3) 0.7927(3) 1.0323(4) 0.069(6) Uani 1 1 d G
C214 C 0.2881(3) 0.7677(2) 1.0345(4) 0.062(5) Uani 1 1 d G
C215 C 0.3022(3) 0.76457(17) 1.0111(4) 0.052(4) Uani 1 1 d G
C216 C 0.3014(3) 0.7865(2) 0.9855(4) 0.043(4) Uani 1 1 d G
C221 C 0.3839(3) 0.78479(17) 0.9995(3) 0.045(4) Uiso 1 1 d G
C222 C 0.4089(3) 0.78428(18) 1.0515(3) 0.056(4) Uiso 1 1 d G
C223 C 0.4160(3) 0.7598(2) 1.0765(3) 0.059(5) Uiso 1 1 d G
C224 C 0.3982(3) 0.73576(18) 1.0496(4) 0.068(5) Uiso 1 1 d G
C225 C 0.3732(3) 0.73628(17) 0.9977(4) 0.066(5) Uiso 1 1 d G
C226 C 0.3661(3) 0.7608(2) 0.9726(3) 0.055(4) Uiso 1 1 d G
C231 C 0.4438(4) 0.7588(3) 0.8518(6) 0.062(5) Uiso 1 1 d G
C232 C 0.4690(4) 0.7454(3) 0.8974(5) 0.092(7) Uiso 1 1 d G
C233 C 0.4670(5) 0.7171(3) 0.9002(6) 0.114(9) Uiso 1 1 d G
C234 C 0.4398(6) 0.7021(3) 0.8574(9) 0.126(10) Uiso 1 1 d G
C235 C 0.4146(5) 0.7155(4) 0.8118(7) 0.198(17) Uiso 1 1 d G
C236 C 0.4166(5) 0.7438(4) 0.8090(5) 0.173(14) Uiso 1 1 d G
C241 C 0.4088(6) 0.8644(5) 0.7454(8) 0.109(8) Uiso 1 1 d G
C242 C 0.4371(6) 0.8455(4) 0.7658(7) 0.149(12) Uiso 1 1 d G
C243 C 0.4566(5) 0.8449(4) 0.7496(9) 0.215(19) Uiso 1 1 d G
C244 C 0.4477(6) 0.8632(5) 0.7131(9) 0.123(9) Uiso 1 1 d G
C245 C 0.4194(6) 0.8821(4) 0.6927(7) 0.148(12) Uiso 1 1 d G
C246 C 0.3999(5) 0.8827(4) 0.7089(8) 0.134(10) Uiso 1 1 d G
C251 C 0.3235(4) 0.9155(3) 0.6190(5) 0.063(5) Uiso 1 1 d G
C252 C 0.3112(4) 0.8906(3) 0.5934(6) 0.106(8) Uiso 1 1 d G
C253 C 0.3202(5) 0.8833(3) 0.5648(7) 0.141(11) Uiso 1 1 d G
C254 C 0.3414(5) 0.9008(4) 0.5619(6) 0.120(9) Uiso 1 1 d G
C255 C 0.3537(4) 0.9257(3) 0.5875(6) 0.097(7) Uiso 1 1 d G
C256 C 0.3447(4) 0.9330(2) 0.6160(5) 0.074(6) Uiso 1 1 d G
C261 C 0.2896(2) 0.9955(2) 0.5906(4) 0.048(4) Uani 1 1 d G
C262 C 0.3013(3) 0.9978(2) 0.5641(3) 0.054(4) Uani 1 1 d G
C263 C 0.3376(3) 1.0049(3) 0.5888(4) 0.069(5) Uani 1 1 d G
C264 C 0.3623(2) 1.0097(3) 0.6400(4) 0.068(5) Uani 1 1 d G
C265 C 0.3506(3) 1.0074(3) 0.6665(3) 0.063(5) Uani 1 1 d G
C266 C 0.3142(3) 1.0003(2) 0.6419(4) 0.056(5) Uani 1 1 d G
C271 C 0.2232(4) 1.0621(3) 0.6529(6) 0.074(6) Uiso 1 1 d G
C272 C 0.2235(4) 1.0883(3) 0.6375(6) 0.097(7) Uiso 1 1 d G
C273 C 0.2017(5) 1.1089(3) 0.6335(7) 0.112(8) Uiso 1 1 d G
C274 C 0.1797(5) 1.1033(4) 0.6449(7) 0.129(10) Uiso 1 1 d G
C275 C 0.1795(5) 1.0771(4) 0.6603(7) 0.140(11) Uiso 1 1 d G
C276 C 0.2012(5) 1.0565(3) 0.6643(6) 0.108(8) Uiso 1 1 d G
C281 C 0.2861(8) 1.0328(5) 0.8081(10) 0.121(9) Uiso 1 1 d G
C282 C 0.2723(6) 1.0594(6) 0.7971(9) 0.151(12) Uiso 1 1 d G
C283 C 0.2961(12) 1.0814(4) 0.8243(14) 0.219(19) Uiso 1 1 d G
C284 C 0.3337(11) 1.0767(8) 0.8626(14) 0.33(3) Uiso 1 1 d G
C285 C 0.3475(6) 1.0501(10) 0.8736(11) 0.42(5) Uiso 1 1 d G
C286 C 0.3237(9) 1.0281(6) 0.8464(13) 0.26(2) Uiso 1 1 d G
C291 C 0.2663(6) 1.0014(4) 0.9002(9) 0.113(8) Uiso 1 1 d G
C292 C 0.2472(6) 1.0236(6) 0.8683(7) 0.178(15) Uiso 1 1 d G
C293 C 0.2563(8) 1.0502(5) 0.8874(11) 0.202(17) Uiso 1 1 d G
C294 C 0.2846(9) 1.0545(4) 0.9384(13) 0.23(2) Uiso 1 1 d G
C295 C 0.3037(6) 1.0323(6) 0.9703(7) 0.158(13) Uiso 1 1 d G
C296 C 0.2946(6) 1.0057(5) 0.9512(8) 0.148(12) Uiso 1 1 d G
C301 C 0.2955(3) 0.91996(19) 1.0488(4) 0.040(4) Uiso 1 1 d G
C302 C 0.3055(4) 0.92960(19) 1.0930(4) 0.071(5) Uiso 1 1 d G
C303 C 0.3264(4) 0.9132(3) 1.1355(4) 0.106(8) Uiso 1 1 d G
C304 C 0.3374(4) 0.8872(3) 1.1339(4) 0.084(6) Uiso 1 1 d G
C305 C 0.3275(3) 0.87751(18) 1.0897(4) 0.058(5) Uiso 1 1 d G
C306 C 0.3065(3) 0.8939(2) 1.0471(3) 0.057(4) Uiso 1 1 d G
C311 C 0.3672(3) 0.9382(2) 1.0247(4) 0.050(4) Uiso 1 1 d G
C312 C 0.3710(4) 0.9631(3) 1.0093(4) 0.089(7) Uiso 1 1 d G
C313 C 0.3936(4) 0.9835(2) 1.0442(6) 0.116(9) Uiso 1 1 d G
C314 C 0.4125(4) 0.9791(2) 1.0945(5) 0.095(7) Uiso 1 1 d G
C315 C 0.4088(3) 0.9542(3) 1.1099(3) 0.076(6) Uiso 1 1 d G
C316 C 0.3861(3) 0.9337(2) 1.0750(4) 0.060(5) Uiso 1 1 d G
C321 C 0.4433(4) 0.9075(4) 1.0092(5) 0.067(5) Uiso 1 1 d G
C322 C 0.4360(5) 0.9325(4) 1.0199(8) 0.163(13) Uiso 1 1 d G
C323 C 0.4631(7) 0.9452(4) 1.0657(9) 0.159(13) Uiso 1 1 d G
C324 C 0.4975(6) 0.9328(5) 1.1008(6) 0.135(10) Uiso 1 1 d G
C325 C 0.5047(4) 0.9077(5) 1.0900(7) 0.198(17) Uiso 1 1 d G
C326 C 0.4776(6) 0.8951(3) 1.0442(8) 0.169(14) Uiso 1 1 d G
C331 C 0.4881(2) 0.8088(2) 1.0311(3) 0.040(4) Uani 1 1 d G
C332 C 0.47314(19) 0.8243(3) 1.0468(3) 0.074(6) Uani 1 1 d G
C333 C 0.4963(3) 0.8365(3) 1.0938(4) 0.105(9) Uani 1 1 d G
C334 C 0.5343(3) 0.8333(3) 1.1250(3) 0.065(5) Uani 1 1 d G
C335 C 0.54925(18) 0.8179(2) 1.1093(3) 0.052(4) Uani 1 1 d G
C336 C 0.5261(2) 0.8056(2) 1.0624(3) 0.048(4) Uani 1 1 d G
C341 C 0.0301(4) 0.8680(2) 0.5959(6) 0.085(6) Uiso 1 1 d G
C342 C 0.0387(3) 0.8413(3) 0.6142(4) 0.050(4) Uiso 1 1 d G
C343 C 0.0111(3) 0.8238(2) 0.6023(5) 0.070(5) Uiso 1 1 d G
C344 C -0.0252(3) 0.8331(3) 0.5721(5) 0.081(6) Uiso 1 1 d G
C345 C -0.0338(3) 0.8598(3) 0.5538(5) 0.110(8) Uiso 1 1 d G
C346 C -0.0062(4) 0.8773(2) 0.5657(6) 0.132(10) Uiso 1 1 d G
C351 C 0.0675(4) 0.6891(3) 0.4555(5) 0.057(4) Uiso 1 1 d G
C352 C 0.1042(3) 0.6820(3) 0.4828(4) 0.094(7) Uiso 1 1 d G
C353 C 0.1166(3) 0.6749(4) 0.4582(6) 0.119(9) Uiso 1 1 d G
C354 C 0.0922(5) 0.6750(4) 0.4063(6) 0.107(8) Uiso 1 1 d G
C355 C 0.0554(4) 0.6822(4) 0.3789(4) 0.118(9) Uiso 1 1 d G
C356 C 0.0430(3) 0.6892(3) 0.4035(5) 0.085(6) Uiso 1 1 d G
C361 C 0.5089(18) 0.8778(7) 0.925(3) 0.23(2) Uiso 1 1 d G
C362 C 0.5466(19) 0.8827(9) 0.9617(13) 0.26(3) Uiso 1 1 d G
C363 C 0.5670(9) 0.8901(9) 0.948(3) 0.40(4) Uiso 1 1 d G
C364 C 0.550(2) 0.8925(9) 0.898(3) 0.34(4) Uiso 1 1 d G
C365 C 0.512(2) 0.8877(10) 0.8614(16) 0.41(5) Uiso 1 1 d G
C366 C 0.4916(10) 0.8803(9) 0.875(2) 0.31(3) Uiso 1 1 d G
C371 C 0.3590(4) 1.0054(3) 0.7888(6) 0.065(5) Uiso 1 1 d G
C372 C 0.3913(6) 1.0021(4) 0.8383(7) 0.195(17) Uiso 1 1 d G
C373 C 0.4169(5) 1.0233(5) 0.8631(6) 0.211(18) Uiso 1 1 d G
C374 C 0.4103(5) 1.0479(4) 0.8385(9) 0.132(10) Uiso 1 1 d G
C375 C 0.3780(6) 1.0512(3) 0.7890(9) 0.142(11) Uiso 1 1 d G
C376 C 0.3523(4) 1.0300(4) 0.7642(5) 0.117(9) Uiso 1 1 d G
C381 C 0.4448(5) 0.9439(3) 0.8991(7) 0.209(18) Uiso 1 1 d GD
C382 C 0.4465(8) 0.9519(7) 0.9380(9) 0.27(3) Uiso 1 1 d GD
C383 C 0.4751(10) 0.9686(7) 0.9760(10) 0.43(5) Uiso 1 1 d GD
C384 C 0.5020(8) 0.9774(6) 0.9751(12) 0.40(4) Uiso 1 1 d GD
C385 C 0.5003(7) 0.9695(7) 0.9362(14) 0.38(4) Uiso 1 1 d GD
C386 C 0.4717(7) 0.9528(6) 0.8982(12) 0.29(3) Uiso 1 1 d GD
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
C121 S1 Cd31 112.5(12) . .
C121 S1 Cd7 107.8(13) . .
Cd31 S1 Cd7 107.38(17) . .
C271 S2 Cd32 98.4(5) . .
C271 S2 Cd29 111.2(6) . .
Cd32 S2 Cd29 109.60(17) . .
C291 S3 Cd23 116.3(9) . .
C291 S3 Cd13 107.5(8) . .
Cd23 S3 Cd13 108.26(17) . .
C201 S4 Cd20 115.6(5) . .
C201 S4 Cd25 112.5(5) . .
Cd20 S4 Cd25 114.50(17) . .
C191 S5 Cd31 102.9(10) . .
C191 S5 Cd21 100.5(7) . .
Cd31 S5 Cd21 103.86(16) . .
C81 S6 Cd14 104.2(6) . .
C81 S6 Cd8 106.3(7) . .
Cd14 S6 Cd8 105.74(15) . .
C241 S7 Cd26 111.4(8) . .
C241 S7 Cd19 113.7(8) . .
Cd26 S7 Cd19 110.05(15) . .
C261 S8 Cd32 107.5(4) . .
C261 S8 Cd28 101.5(4) . .
Cd32 S8 Cd28 107.78(16) . .
C61 S9 Cd16 113.0(12) . .
C61 S9 Cd30 118.2(9) . .
Cd16 S9 Cd30 110.04(16) . .
C71 S10 Cd16 98.6(8) . .
C71 S10 Cd9 107.6(9) . .
Cd16 S10 Cd9 105.26(15) . .
C231 S11 Cd22 104.5(5) . .
C231 S11 Cd26 109.2(5) . .
Cd22 S11 Cd26 105.11(15) . .
C251 S12 Cd28 108.1(5) . .
C251 S12 Cd19 104.3(5) . .
Cd28 S12 Cd19 104.88(14) . .
C101 S13 Cd25 100.6(9) . 6_575
C101 S13 Cd32 113.1(10) . .
Cd25 S13 Cd32 125.91(18) 6_575 .
C151 S14 Cd26 102.2(5) . .
C151 S14 Cd30 104.5(5) . .
Cd26 S14 Cd30 103.92(15) . .
C351 S15 Cd22 109.4(5) . 8_465
C351 S15 Cd24 106.2(5) . .
Cd22 S15 Cd24 126.95(17) 8_465 .
C131 S16 Cd20 115.7(4) . .
C131 S16 Cd12 108.9(4) . .
Cd20 S16 Cd12 104.35(14) . .
Cd8 S17 Cd21 104.03(15) . .
Cd8 S17 Cd7 106.49(15) . .
Cd21 S17 Cd7 106.29(14) . .
C11 S18 Cd24 101.3(6) . .
C11 S18 Cd16 104.7(6) . .
Cd24 S18 Cd16 106.76(15) . .
C221 S19 Cd15 100.7(4) . .
C221 S19 Cd11 108.6(4) . .
Cd15 S19 Cd11 104.54(13) . .
Cd30 S20 Cd9 103.86(14) . .
Cd30 S20 Cd19 105.35(15) . .
Cd9 S20 Cd19 107.62(16) . .
C361 S21 Cd22 112.6(13) . .
C361 S21 Cd17 127(2) . .
Cd22 S21 Cd17 108.66(18) . .
C111 S22 Cd27 123.3(16) . .
C111 S22 Cd21 108.4(12) . .
Cd27 S22 Cd21 111.20(18) . .
C161 S23 Cd28 106.0(13) . .
C161 S23 Cd9 104.7(13) . .
Cd28 S23 Cd9 106.49(17) . .
C91 S24 Cd25 111.0(9) . .
C91 S24 Cd31 105.1(8) . .
Cd25 S24 Cd31 104.03(16) . .
C381 S25 Cd17 102.5(5) . .
C381 S25 Cd18 114.6(6) . .
Cd17 S25 Cd18 105.44(18) . .
C18A S26 C181 91.1(15) . .
C18A S26 Cd32 119.5(11) . .
C181 S26 Cd32 113.2(11) . .
C18A S26 Cd27 110.4(10) . .
C181 S26 Cd27 113.3(11) . .
Cd32 S26 Cd27 108.66(17) . .
C281 S27 Cd29 101.7(8) . .
C281 S27 Cd13 109.2(10) . .
Cd29 S27 Cd13 105.47(18) . .
C171 S28 Cd27 97.3(9) . .
C171 S28 Cd8 104.9(10) . .
Cd27 S28 Cd8 107.93(18) . .
Cd2 S33 Cd1 105.12(11) . .
Cd2 S33 Cd5 110.96(13) . .
Cd1 S33 Cd5 105.23(12) . .
Cd2 S33 Cd11 105.11(12) . .
Cd1 S33 Cd11 110.60(12) . .
Cd5 S33 Cd11 119.06(12) . .
Cd14 S34 Cd4 110.81(13) . .
Cd14 S34 Cd10 113.52(13) . .
Cd4 S34 Cd10 107.93(12) . .
Cd14 S34 Cd16 108.10(12) . .
Cd4 S34 Cd16 108.19(12) . .
Cd10 S34 Cd16 108.13(13) . .
Cd2 S35 Cd3 108.14(13) . .
Cd2 S35 Cd21 110.74(14) . .
Cd3 S35 Cd21 106.08(12) . .
Cd2 S35 Cd13 107.26(12) . .
Cd3 S35 Cd13 112.17(14) . .
Cd21 S35 Cd13 112.41(13) . .
C31 S36 Cd24 99.4(5) . .
C31 S36 Cd10 109.1(5) . .
Cd24 S36 Cd10 107.28(15) . .
Cd4 S37 Cd1 104.78(12) . .
Cd4 S37 Cd30 106.14(12) . .
Cd1 S37 Cd30 111.72(13) . .
Cd4 S37 Cd6 112.35(13) . .
Cd1 S37 Cd6 107.05(12) . .
Cd30 S37 Cd6 114.45(13) . .
Cd3 S38 Cd1 105.03(12) . .
Cd3 S38 Cd18 105.97(13) . .
Cd1 S38 Cd18 112.54(12) . .
Cd3 S38 Cd19 110.10(12) . .
Cd1 S38 Cd19 106.00(13) . .
Cd18 S38 Cd19 116.64(13) . .
Cd2 S39 Cd4 104.26(12) . .
Cd2 S39 Cd7 103.87(12) . .
Cd4 S39 Cd7 110.87(12) . .
Cd2 S39 Cd12 113.23(12) . .
Cd4 S39 Cd12 106.17(12) . .
Cd7 S39 Cd12 117.73(13) . .
Cd3 S40 Cd4 106.48(12) . .
Cd3 S40 Cd8 111.14(13) . .
Cd4 S40 Cd8 106.02(13) . .
Cd3 S40 Cd9 104.84(13) . .
Cd4 S40 Cd9 112.69(14) . .
Cd8 S40 Cd9 115.41(13) . .
Cd15 S41 Cd17 110.45(13) . .
Cd15 S41 Cd1 110.69(13) . .
Cd17 S41 Cd1 108.51(13) . .
Cd15 S41 Cd26 108.42(13) . .
Cd17 S41 Cd26 109.83(13) . .
Cd1 S41 Cd26 108.92(12) . .
Cd27 S42 Cd3 108.64(14) . .
Cd27 S42 Cd29 105.47(15) . .
Cd3 S42 Cd29 108.98(14) . .
Cd27 S42 Cd28 109.07(14) . .
Cd3 S42 Cd28 109.83(15) . .
Cd29 S42 Cd28 114.63(15) . .
Cd20 S43 Cd23 113.15(13) . .
Cd20 S43 Cd31 107.80(13) . .
Cd23 S43 Cd31 109.23(13) . .
Cd20 S43 Cd2 106.53(13) . .
Cd23 S43 Cd2 109.15(13) . .
Cd31 S43 Cd2 110.96(13) . .
C321 S44 Cd5 104.8(6) . .
C321 S44 Cd17 112.7(6) . .
Cd5 S44 Cd17 109.98(14) . .
Cd6 S45 Cd11 104.51(13) . .
Cd6 S45 Cd12 106.30(13) . .
Cd11 S45 Cd12 98.84(13) . .
C51 S46 Cd10 97.6(4) . .
C51 S46 Cd6 110.7(4) . .
Cd10 S46 Cd6 104.69(14) . .
C311 S47 Cd23 99.7(4) . .
C311 S47 Cd5 111.5(4) . .
Cd23 S47 Cd5 104.76(13) . .
C21 S48 Cd24 108.3(4) . .
C21 S48 Cd14 101.1(3) . .
Cd24 S48 Cd14 107.85(13) . .
C331 S49 Cd22 101.3(4) . .
C331 S49 Cd15 113.0(3) . .
Cd22 S49 Cd15 108.31(13) . .
C211 S50 Cd11 106.6(4) . .
C211 S50 Cd20 99.9(4) . .
Cd11 S50 Cd20 111.89(13) . .
C41 S51 Cd12 108.6(3) . .
C41 S51 Cd10 108.3(4) . .
Cd12 S51 Cd10 105.48(13) . .
C371 S52 Cd29 107.4(6) . .
C371 S52 Cd18 108.4(6) . .
Cd29 S52 Cd18 109.76(15) . .
C301 S53 Cd25 97.5(4) . .
C301 S53 Cd23 110.6(4) . .
Cd25 S53 Cd23 104.86(13) . .
C342 S54 Cd14 102.0(4) . .
C342 S54 Cd7 108.6(4) . .
Cd14 S54 Cd7 105.06(13) . .
C141 S55 Cd15 110.6(4) . .
C141 S55 Cd6 107.1(4) . .
Cd15 S55 Cd6 109.01(14) . .
Cd13 S56 Cd5 106.00(15) . .
Cd13 S56 Cd18 103.30(13) . .
Cd5 S56 Cd18 104.08(15) . .
S33 Cd1 S38 112.17(11) . .
S33 Cd1 S37 111.15(11) . .
S38 Cd1 S37 112.36(11) . .
S33 Cd1 S41 106.90(11) . .
S38 Cd1 S41 107.17(11) . .
S37 Cd1 S41 106.70(11) . .
S35 Cd2 S33 110.35(11) . .
S35 Cd2 S39 113.07(11) . .
S33 Cd2 S39 110.11(11) . .
S35 Cd2 S43 106.71(12) . .
S33 Cd2 S43 108.99(11) . .
S39 Cd2 S43 107.44(11) . .
S38 Cd3 S40 112.88(12) . .
S38 Cd3 S35 109.04(11) . .
S40 Cd3 S35 109.37(12) . .
S38 Cd3 S42 106.96(12) . .
S40 Cd3 S42 108.41(12) . .
S35 Cd3 S42 110.15(13) . .
S37 Cd4 S39 111.48(11) . .
S37 Cd4 S40 110.28(12) . .
S39 Cd4 S40 113.38(12) . .
S37 Cd4 S34 109.36(11) . .
S39 Cd4 S34 105.46(11) . .
S40 Cd4 S34 106.58(11) . .
S56 Cd5 S33 117.91(12) . .
S56 Cd5 S44 112.44(14) . .
S33 Cd5 S44 103.66(12) . .
S56 Cd5 S47 113.52(13) . .
S33 Cd5 S47 99.85(12) . .
S44 Cd5 S47 108.21(12) . .
S45 Cd6 S37 116.42(12) . .
S45 Cd6 S55 111.45(12) . .
S37 Cd6 S55 104.81(12) . .
S45 Cd6 S46 112.83(13) . .
S37 Cd6 S46 99.86(12) . .
S55 Cd6 S46 110.69(13) . .
S17 Cd7 S39 116.37(12) . .
S17 Cd7 S54 111.60(13) . .
S39 Cd7 S54 102.62(11) . .
S17 Cd7 S1 116.16(15) . .
S39 Cd7 S1 100.03(13) . .
S54 Cd7 S1 108.67(14) . .
S17 Cd8 S40 115.95(12) . .
S17 Cd8 S28 114.49(19) . .
S40 Cd8 S28 101.41(16) . .
S17 Cd8 S6 111.56(15) . .
S40 Cd8 S6 107.78(14) . .
S28 Cd8 S6 104.58(15) . .
S20 Cd9 S40 115.15(12) . .
S20 Cd9 S10 117.64(16) . .
S40 Cd9 S10 99.23(14) . .
S20 Cd9 S23 111.33(16) . .
S40 Cd9 S23 107.57(17) . .
S10 Cd9 S23 104.66(15) . .
S46 Cd10 S34 115.60(12) . .
S46 Cd10 S36 111.30(13) . .
S34 Cd10 S36 109.24(12) . .
S46 Cd10 S51 120.23(12) . .
S34 Cd10 S51 96.97(11) . .
S36 Cd10 S51 101.86(12) . .
S45 Cd11 S33 120.95(11) . .
S45 Cd11 S50 112.02(12) . .
S33 Cd11 S50 103.92(12) . .
S45 Cd11 S19 112.73(12) . .
S33 Cd11 S19 99.76(11) . .
S50 Cd11 S19 105.82(12) . .
S45 Cd12 S51 112.72(12) . .
S45 Cd12 S39 117.83(11) . .
S51 Cd12 S39 104.08(11) . .
S45 Cd12 S16 101.55(12) . .
S51 Cd12 S16 107.96(12) . .
S39 Cd12 S16 112.60(12) . .
S56 Cd13 S35 115.48(12) . .
S56 Cd13 S3 114.47(15) . .
S35 Cd13 S3 101.50(15) . .
S56 Cd13 S27 114.41(15) . .
S35 Cd13 S27 103.37(14) . .
S3 Cd13 S27 106.14(16) . .
S54 Cd14 S34 113.89(11) . .
S54 Cd14 S6 116.82(15) . .
S34 Cd14 S6 100.59(14) . .
S54 Cd14 S48 110.82(12) . .
S34 Cd14 S48 108.57(12) . .
S6 Cd14 S48 105.30(13) . .
S19 Cd15 S41 117.49(12) . .
S19 Cd15 S49 111.56(12) . .
S41 Cd15 S49 107.67(12) . .
S19 Cd15 S55 116.76(13) . .
S41 Cd15 S55 92.77(12) . .
S49 Cd15 S55 108.92(12) . .
S10 Cd16 S9 117.32(16) . .
S10 Cd16 S18 112.04(14) . .
S9 Cd16 S18 104.26(15) . .
S10 Cd16 S34 115.15(14) . .
S9 Cd16 S34 96.13(13) . .
S18 Cd16 S34 110.50(12) . .
S25 Cd17 S21 105.3(2) . .
S25 Cd17 S41 121.90(17) . .
S21 Cd17 S41 108.33(15) . .
S25 Cd17 S44 113.7(2) . .
S21 Cd17 S44 114.8(2) . .
S41 Cd17 S44 93.00(12) . .
S56 Cd18 S38 116.71(12) . .
S56 Cd18 S52 114.09(14) . .
S38 Cd18 S52 103.82(12) . .
S56 Cd18 S25 113.6(2) . .
S38 Cd18 S25 101.14(19) . .
S52 Cd18 S25 105.98(15) . .
S20 Cd19 S38 115.50(12) . .
S20 Cd19 S12 110.96(14) . .
S38 Cd19 S12 103.70(13) . .
S20 Cd19 S7 115.26(15) . .
S38 Cd19 S7 99.86(13) . .
S12 Cd19 S7 110.54(13) . .
S16 Cd20 S43 135.59(12) . .
S16 Cd20 S4 113.69(14) . .
S43 Cd20 S4 100.36(14) . .
S16 Cd20 S50 90.96(13) . .
S43 Cd20 S50 96.29(12) . .
S4 Cd20 S50 119.70(15) . .
S17 Cd21 S35 115.45(13) . .
S17 Cd21 S5 107.87(16) . .
S35 Cd21 S5 109.52(14) . .
S17 Cd21 S22 116.94(17) . .
S35 Cd21 S22 100.22(15) . .
S5 Cd21 S22 106.28(16) . .
S21 Cd22 S49 113.2(2) . .
S21 Cd22 S11 110.7(2) . .
S49 Cd22 S11 108.82(15) . .
S21 Cd22 S15 101.62(16) . 8_566
S49 Cd22 S15 109.39(12) . 8_566
S11 Cd22 S15 113.06(14) . 8_566
S47 Cd23 S43 115.34(13) . .
S47 Cd23 S53 108.43(13) . .
S43 Cd23 S53 111.66(12) . .
S47 Cd23 S3 122.04(16) . .
S43 Cd23 S3 91.12(15) . .
S53 Cd23 S3 107.21(14) . .
S18 Cd24 S48 111.53(14) . .
S18 Cd24 S36 111.04(14) . .
S48 Cd24 S36 110.68(13) . .
S18 Cd24 S15 104.90(13) . .
S48 Cd24 S15 118.53(12) . .
S36 Cd24 S15 99.45(14) . .
S53 Cd25 S13 106.82(14) . 6_576
S53 Cd25 S4 117.51(15) . .
S13 Cd25 S4 105.21(14) 6_576 .
S53 Cd25 S24 113.88(17) . .
S13 Cd25 S24 114.23(16) 6_576 .
S4 Cd25 S24 99.05(19) . .
S14 Cd26 S41 122.98(13) . .
S14 Cd26 S11 107.79(14) . .
S41 Cd26 S11 110.63(12) . .
S14 Cd26 S7 115.78(14) . .
S41 Cd26 S7 89.21(13) . .
S11 Cd26 S7 109.00(15) . .
S28 Cd27 S26 107.01(16) . .
S28 Cd27 S42 115.78(17) . .
S26 Cd27 S42 109.50(14) . .
S28 Cd27 S22 115.98(19) . .
S26 Cd27 S22 115.62(18) . .
S42 Cd27 S22 92.60(16) . .
S12 Cd28 S23 119.34(18) . .
S12 Cd28 S42 113.54(13) . .
S23 Cd28 S42 98.22(17) . .
S12 Cd28 S8 109.06(14) . .
S23 Cd28 S8 106.21(15) . .
S42 Cd28 S8 109.76(14) . .
S27 Cd29 S42 118.85(15) . .
S27 Cd29 S52 114.04(15) . .
S42 Cd29 S52 94.27(13) . .
S27 Cd29 S2 113.97(17) . .
S42 Cd29 S2 107.83(15) . .
S52 Cd29 S2 105.57(15) . .
S20 Cd30 S37 116.96(12) . .
S20 Cd30 S9 115.27(15) . .
S37 Cd30 S9 101.67(13) . .
S20 Cd30 S14 112.16(14) . .
S37 Cd30 S14 104.13(12) . .
S9 Cd30 S14 105.24(14) . .
S5 Cd31 S43 121.28(15) . .
S5 Cd31 S24 105.05(17) . .
S43 Cd31 S24 112.13(13) . .
S5 Cd31 S1 118.73(17) . .
S43 Cd31 S1 87.44(14) . .
S24 Cd31 S1 111.77(18) . .
S26 Cd32 S13 106.98(15) . .
S26 Cd32 S2 112.03(18) . .
S13 Cd32 S2 105.03(15) . .
S26 Cd32 S8 106.36(17) . .
S13 Cd32 S8 115.03(14) . .
S2 Cd32 S8 111.45(16) . .
N1 C1N C2N 119.8(18) . .
C3N C2N C1N 121.2(17) . .
C2N C3N C4N 119.0(16) . .
C5N C4N C3N 119.8(18) . .
C5N C4N C12N 118.5(18) . .
C3N C4N C12N 121.7(16) . .
C4N C5N N1 122.8(16) . .
C4N C5N C10N 122.4(16) . .
N1 C5N C10N 114.8(13) . .
N2 C6N C7N 121.6(15) . .
C6N C7N C8N 118.3(17) . .
C9N C8N C7N 119.1(16) . .
C8N C9N C10N 118.4(15) . .
C8N C9N C11N 123.4(17) . .
C10N C9N C11N 118.1(18) . .
N2 C10N C9N 124.1(16) . .
N2 C10N C5N 116.2(14) . .
C9N C10N C5N 119.7(15) . .
C12N C11N C9N 121.2(18) . .
C11N C12N C4N 120.0(17) . .
N3 C13N C13N 116.5(9) . 2_656
N3 C13N C14N 122.9(19) . .
C13N C13N C14N 120.7(15) 2_656 .
C18N C14N C15N 128(2) . .
C18N C14N C13N 118(3) . .
C15N C14N C13N 114(2) . .
C16N C15N C14N 124(2) . .
C15N C16N C17N 121(3) . .
N3 C17N C16N 116(2) . .
C18N C18N C14N 121.4(16) 2_656 .
N1 Fe1 N1 173.8(8) . 2_656
N1 Fe1 N3 90.0(5) . .
N1 Fe1 N3 94.6(5) 2_656 .
N1 Fe1 N3 94.6(5) . 2_656
N1 Fe1 N3 90.0(5) 2_656 2_656
N3 Fe1 N3 82.5(8) . 2_656
N1 Fe1 N2 82.6(5) . .
N1 Fe1 N2 92.9(5) 2_656 .
N3 Fe1 N2 94.8(5) . .
N3 Fe1 N2 176.2(6) 2_656 .
N1 Fe1 N2 92.9(5) . 2_656
N1 Fe1 N2 82.6(5) 2_656 2_656
N3 Fe1 N2 176.2(6) . 2_656
N3 Fe1 N2 94.8(5) 2_656 2_656
N2 Fe1 N2 88.0(7) . 2_656
C5N N1 C1N 117.5(13) . .
C5N N1 Fe1 113.2(10) . .
C1N N1 Fe1 129.2(12) . .
C6N N2 C10N 118.4(13) . .
C6N N2 Fe1 128.4(10) . .
C10N N2 Fe1 113.1(10) . .
C17N N3 C13N 122.2(15) . .
C17N N3 Fe1 125.5(13) . .
C13N N3 Fe1 112.3(11) . .
C12 C11 C16 120.0 . .
C12 C11 S18 118.6(14) . .
C16 C11 S18 121.4(14) . .
C13 C12 C11 120.0 . .
C12 C13 C14 120.0 . .
C15 C14 C13 120.0 . .
C16 C15 C14 120.0 . .
C15 C16 C11 120.0 . .
C22 C21 C26 120.0 . .
C22 C21 S48 117.4(5) . .
C26 C21 S48 122.5(5) . .
C23 C22 C21 120.0 . .
C22 C23 C24 120.0 . .
C25 C24 C23 120.0 . .
C26 C25 C24 120.0 . .
C25 C26 C21 120.0 . .
C32 C31 C36 120.0 . .
C32 C31 S36 117.0(8) . .
C36 C31 S36 123.0(8) . .
C31 C32 C33 120.0 . .
C34 C33 C32 120.0 . .
C33 C34 C35 120.0 . .
C36 C35 C34 120.0 . .
C35 C36 C31 120.0 . .
C42 C41 C46 120.0 . .
C42 C41 S51 117.8(5) . .
C46 C41 S51 122.2(5) . .
C43 C42 C41 120.0 . .
C42 C43 C44 120.0 . .
C45 C44 C43 120.0 . .
C44 C45 C46 120.0 . .
C45 C46 C41 120.0 . .
C52 C51 C56 120.0 . .
C52 C51 S46 118.8(8) . .
C56 C51 S46 121.2(8) . .
C51 C52 C53 120.0 . .
C52 C53 C54 120.0 . .
C53 C54 C55 120.0 . .
C56 C55 C54 120.0 . .
C55 C56 C51 120.0 . .
C62 C61 C66 120.0 . .
C62 C61 S9 127(3) . .
C66 C61 S9 113(3) . .
C63 C62 C61 120.0 . .
C64 C63 C62 120.0 . .
C63 C64 C65 120.0 . .
C64 C65 C66 120.0 . .
C65 C66 C61 120.0 . .
C72 C71 C76 120.0 . .
C72 C71 S10 119(2) . .
C76 C71 S10 121(2) . .
C71 C72 C73 120.0 . .
C74 C73 C72 120.0 . .
C75 C74 C73 120.0 . .
C74 C75 C76 120.0 . .
C75 C76 C71 120.0 . .
C82 C81 C86 120.0 . .
C82 C81 S6 118.1(14) . .
C86 C81 S6 121.8(13) . .
C83 C82 C81 120.0 . .
C82 C83 C84 120.0 . .
C85 C84 C83 120.0 . .
C84 C85 C86 120.0 . .
C85 C86 C81 120.0 . .
C92 C91 C96 120.0 . .
C92 C91 S24 119.7(18) . .
C96 C91 S24 120.3(19) . .
C93 C92 C91 120.0 . .
C92 C93 C94 120.0 . .
C95 C94 C93 120.0 . .
C94 C95 C96 120.0 . .
C95 C96 C91 120.0 . .
C102 C101 C106 120.0 . .
C102 C101 S13 119(3) . .
C106 C101 S13 121(3) . .
C103 C102 C101 120.0 . .
C102 C103 C104 120.0 . .
C105 C104 C103 120.0 . .
C104 C105 C106 120.0 . .
C105 C106 C101 120.0 . .
C112 C111 C116 120.0 . .
C112 C111 S22 123(3) . .
C116 C111 S22 117(3) . .
C113 C112 C111 120.0 . .
C112 C113 C114 120.0 . .
C115 C114 C113 120.0 . .
C114 C115 C116 120.0 . .
C115 C116 C111 120.0 . .
C122 C121 C126 120.0 . .
C122 C121 S1 125(3) . .
C126 C121 S1 114(3) . .
C121 C122 C123 120.0 . .
C124 C123 C122 120.0 . .
C125 C124 C123 120.0 . .
C126 C125 C124 120.0 . .
C125 C126 C121 120.0 . .
C132 C131 C136 120.0 . .
C132 C131 S16 122.8(7) . .
C136 C131 S16 116.9(7) . .
C131 C132 C133 120.0 . .
C132 C133 C134 120.0 . .
C133 C134 C135 120.0 . .
C136 C135 C134 120.0 . .
C135 C136 C131 120.0 . .
C142 C141 C146 120.0 . .
C142 C141 S55 121.0(6) . .
C146 C141 S55 119.0(6) . .
C143 C142 C141 120.0 . .
C142 C143 C144 120.0 . .
C145 C144 C143 120.0 . .
C144 C145 C146 120.0 . .
C145 C146 C141 120.0 . .
C152 C151 C156 120.0 . .
C152 C151 S14 122.2(10) . .
C156 C151 S14 117.8(10) . .
C151 C152 C153 120.0 . .
C152 C153 C154 120.0 . .
C155 C154 C153 120.0 . .
C156 C155 C154 120.0 . .
C155 C156 C151 120.0 . .
C162 C161 C166 120.0 . .
C162 C161 S23 116(3) . .
C166 C161 S23 123(3) . .
C161 C162 C163 120.0 . .
C162 C163 C164 120.0 . .
C165 C164 C163 120.0 . .
C164 C165 C166 120.0 . .
C165 C166 C161 120.0 . .
C172 C171 C176 120.0 . .
C172 C171 S28 113(2) . .
C176 C171 S28 127(2) . .
C173 C172 C171 120.0 . .
C172 C173 C174 120.0 . .
C175 C174 C173 120.0 . .
C174 C175 C176 120.0 . .
C175 C176 C171 120.0 . .
C182 C181 C186 120.0 . .
C182 C181 S26 125(2) . .
C186 C181 S26 115(2) . .
C183 C182 C181 120.0 . .
C182 C183 C184 120.0 . .
C183 C184 C185 120.0 . .
C184 C185 C186 120.0 . .
C185 C186 C181 120.0 . .
C18B C18A C18F 120.0 . .
C18B C18A S26 121(2) . .
C18F C18A S26 119(2) . .
C18C C18B C18A 120.0 . .
C18B C18C C18D 120.0 . .
C18E C18D C18C 120.0 . .
C18F C18E C18D 120.0 . .
C18E C18F C18A 120.0 . .
C192 C191 C196 120.0 . .
C192 C191 S5 118(2) . .
C196 C191 S5 122(2) . .
C193 C192 C191 120.0 . .
C194 C193 C192 120.0 . .
C193 C194 C195 120.0 . .
C196 C195 C194 120.0 . .
C195 C196 C191 120.0 . .
C202 C201 C206 120.0 . .
C202 C201 S4 120.1(10) . .
C206 C201 S4 119.9(10) . .
C203 C202 C201 120.0 . .
C202 C203 C204 120.0 . .
C205 C204 C203 120.0 . .
C204 C205 C206 120.0 . .
C205 C206 C201 120.0 . .
C212 C211 C216 120.0 . .
C212 C211 S50 117.2(6) . .
C216 C211 S50 122.7(6) . .
C211 C212 C213 120.0 . .
C214 C213 C212 120.0 . .
C213 C214 C215 120.0 . .
C216 C215 C214 120.0 . .
C215 C216 C211 120.0 . .
C222 C221 C226 120.0 . .
C222 C221 S19 118.5(6) . .
C226 C221 S19 121.5(6) . .
C223 C222 C221 120.0 . .
C222 C223 C224 120.0 . .
C225 C224 C223 120.0 . .
C224 C225 C226 120.0 . .
C225 C226 C221 120.0 . .
C232 C231 C236 120.0 . .
C232 C231 S11 121.1(11) . .
C236 C231 S11 118.8(11) . .
C231 C232 C233 120.0 . .
C234 C233 C232 120.0 . .
C233 C234 C235 120.0 . .
C236 C235 C234 120.0 . .
C235 C236 C231 120.0 . .
C242 C241 C246 120.0 . .
C242 C241 S7 119.6(15) . .
C246 C241 S7 120.4(15) . .
C243 C242 C241 120.0 . .
C242 C243 C244 120.0 . .
C245 C244 C243 120.0 . .
C244 C245 C246 120.0 . .
C245 C246 C241 120.0 . .
C252 C251 C256 120.0 . .
C252 C251 S12 124.6(9) . .
C256 C251 S12 115.3(9) . .
C251 C252 C253 120.0 . .
C252 C253 C254 120.0 . .
C255 C254 C253 120.0 . .
C256 C255 C254 120.0 . .
C255 C256 C251 120.0 . .
C262 C261 C266 120.0 . .
C262 C261 S8 117.2(6) . .
C266 C261 S8 122.8(6) . .
C261 C262 C263 120.0 . .
C264 C263 C262 120.0 . .
C263 C264 C265 120.0 . .
C266 C265 C264 120.0 . .
C265 C266 C261 120.0 . .
C272 C271 C276 120.0 . .
C272 C271 S2 116.4(10) . .
C276 C271 S2 123.5(10) . .
C273 C272 C271 120.0 . .
C272 C273 C274 120.0 . .
C273 C274 C275 120.0 . .
C274 C275 C276 120.0 . .
C275 C276 C271 120.0 . .
C282 C281 C286 120.0 . .
C282 C281 S27 116(2) . .
C286 C281 S27 124(2) . .
C283 C282 C281 120.0 . .
C284 C283 C282 120.0 . .
C283 C284 C285 120.0 . .
C284 C285 C286 120.0 . .
C285 C286 C281 120.0 . .
C292 C291 C296 120.0 . .
C292 C291 S3 116.9(19) . .
C296 C291 S3 123.1(19) . .
C291 C292 C293 120.0 . .
C294 C293 C292 120.0 . .
C295 C294 C293 120.0 . .
C294 C295 C296 120.0 . .
C295 C296 C291 120.0 . .
C302 C301 C306 120.0 . .
C302 C301 S53 117.0(6) . .
C306 C301 S53 123.0(6) . .
C301 C302 C303 120.0 . .
C304 C303 C302 120.0 . .
C303 C304 C305 120.0 . .
C306 C305 C304 120.0 . .
C305 C306 C301 120.0 . .
C312 C311 C316 120.0 . .
C312 C311 S47 121.7(7) . .
C316 C311 S47 118.2(7) . .
C311 C312 C313 120.0 . .
C314 C313 C312 120.0 . .
C315 C314 C313 120.0 . .
C314 C315 C316 120.0 . .
C315 C316 C311 120.0 . .
C322 C321 C326 120.0 . .
C322 C321 S44 127.0(13) . .
C326 C321 S44 111.9(13) . .
C323 C322 C321 120.0 . .
C324 C323 C322 120.0 . .
C323 C324 C325 120.0 . .
C326 C325 C324 120.0 . .
C325 C326 C321 120.0 . .
C332 C331 C336 120.0 . .
C332 C331 S49 121.9(5) . .
C336 C331 S49 118.1(5) . .
C333 C332 C331 120.0 . .
C332 C333 C334 120.0 . .
C335 C334 C333 120.0 . .
C334 C335 C336 120.0 . .
C335 C336 C331 120.0 . .
C342 C341 C346 120.0 . .
C341 C342 C343 120.0 . .
C341 C342 S54 121.7(8) . .
C343 C342 S54 118.2(8) . .
C342 C343 C344 120.0 . .
C345 C344 C343 120.0 . .
C344 C345 C346 120.0 . .
C345 C346 C341 120.0 . .
C352 C351 C356 120.0 . .
C352 C351 S15 117.8(9) . .
C356 C351 S15 122.1(9) . .
C351 C352 C353 120.0 . .
C354 C353 C352 120.0 . .
C355 C354 C353 120.0 . .
C354 C355 C356 120.0 . .
C355 C356 C351 120.0 . .
C362 C361 C366 120.00(6) . .
C362 C361 S21 125(6) . .
C366 C361 S21 114(6) . .
C361 C362 C363 120.0 . .
C364 C363 C362 120.00(8) . .
C363 C364 C365 120.0 . .
C366 C365 C364 120.0 . .
C365 C366 C361 120.00(5) . .
C372 C371 C376 120.0 . .
C372 C371 S52 122.0(12) . .
C376 C371 S52 117.7(12) . .
C373 C372 C371 120.0 . .
C372 C373 C374 120.0 . .
C373 C374 C375 120.0 . .
C374 C375 C376 120.0 . .
C375 C376 C371 120.0 . .
C382 C381 C386 120.0 . .
C382 C381 S25 120.1(8) . .
C386 C381 S25 119.9(8) . .
C381 C382 C383 120.0 . .
C384 C383 C382 120.0 . .
C383 C384 C385 120.0 . .
C386 C385 C384 120.0 . .
C385 C386 C381 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C121 1.77(2) .
S1 Cd31 2.561(5) .
S1 Cd7 2.585(4) .
S2 C271 1.767(13) .
S2 Cd32 2.534(5) .
S2 Cd29 2.564(4) .
S3 C291 1.673(18) .
S3 Cd23 2.537(4) .
S3 Cd13 2.570(5) .
S4 C201 1.699(12) .
S4 Cd20 2.520(4) .
S4 Cd25 2.523(4) .
S5 C191 1.76(2) .
S5 Cd31 2.496(5) .
S5 Cd21 2.546(5) .
S6 C81 1.871(16) .
S6 Cd14 2.532(4) .
S6 Cd8 2.564(4) .
S7 C241 1.778(15) .
S7 Cd26 2.556(4) .
S7 Cd19 2.586(4) .
S8 C261 1.787(9) .
S8 Cd32 2.540(5) .
S8 Cd28 2.553(4) .
S9 C61 1.68(2) .
S9 Cd16 2.524(4) .
S9 Cd30 2.558(4) .
S10 C71 1.79(2) .
S10 Cd16 2.510(5) .
S10 Cd9 2.557(4) .
S11 C231 1.818(13) .
S11 Cd22 2.519(4) .
S11 Cd26 2.551(4) .
S12 C251 1.802(12) .
S12 Cd28 2.514(4) .
S12 Cd19 2.556(4) .
S13 C101 1.70(2) .
S13 Cd25 2.522(4) 6_575
S13 Cd32 2.528(4) .
S14 C151 1.791(12) .
S14 Cd26 2.511(4) .
S14 Cd30 2.560(4) .
S15 C351 1.800(11) .
S15 Cd22 2.535(4) 8_465
S15 Cd24 2.548(4) .
S16 C131 1.753(9) .
S16 Cd20 2.506(4) .
S16 Cd12 2.564(4) .
S17 Cd8 2.470(4) .
S17 Cd21 2.473(4) .
S17 Cd7 2.477(4) .
S18 C11 1.758(15) .
S18 Cd24 2.516(4) .
S18 Cd16 2.525(4) .
S19 C221 1.794(8) .
S19 Cd15 2.515(4) .
S19 Cd11 2.577(3) .
S20 Cd30 2.462(4) .
S20 Cd9 2.473(4) .
S20 Cd19 2.487(4) .
S21 C361 1.61(3) .
S21 Cd22 2.480(5) .
S21 Cd17 2.497(5) .
S22 C111 1.74(2) .
S22 Cd27 2.541(6) .
S22 Cd21 2.552(5) .
S23 C161 1.82(3) .
S23 Cd28 2.518(5) .
S23 Cd9 2.566(5) .
S24 C91 1.706(18) .
S24 Cd25 2.525(5) .
S24 Cd31 2.545(5) .
S25 C381 1.718(17) .
S25 Cd17 2.463(5) .
S25 Cd18 2.570(6) .
S26 C18A 1.64(2) .
S26 C181 1.66(2) .
S26 Cd32 2.510(5) .
S26 Cd27 2.516(4) .
S27 C281 1.74(2) .
S27 Cd29 2.525(5) .
S27 Cd13 2.572(4) .
S28 C171 1.79(2) .
S28 Cd27 2.492(5) .
S28 Cd8 2.551(5) .
S33 Cd2 2.512(3) .
S33 Cd1 2.517(3) .
S33 Cd5 2.543(3) .
S33 Cd11 2.547(3) .
S34 Cd14 2.523(3) .
S34 Cd4 2.523(3) .
S34 Cd10 2.524(3) .
S34 Cd16 2.526(3) .
S35 Cd2 2.508(4) .
S35 Cd3 2.519(4) .
S35 Cd21 2.526(3) .
S35 Cd13 2.533(3) .
S36 C31 1.772(11) .
S36 Cd24 2.541(4) .
S36 Cd10 2.545(4) .
S37 Cd4 2.515(3) .
S37 Cd1 2.520(3) .
S37 Cd30 2.536(3) .
S37 Cd6 2.548(3) .
S38 Cd3 2.512(3) .
S38 Cd1 2.518(3) .
S38 Cd18 2.546(3) .
S38 Cd19 2.550(4) .
S39 Cd2 2.516(3) .
S39 Cd4 2.517(3) .
S39 Cd7 2.552(3) .
S39 Cd12 2.555(3) .
S40 Cd3 2.517(3) .
S40 Cd4 2.518(3) .
S40 Cd8 2.542(4) .
S40 Cd9 2.544(4) .
S41 Cd15 2.520(3) .
S41 Cd17 2.523(4) .
S41 Cd1 2.527(3) .
S41 Cd26 2.528(4) .
S42 Cd27 2.521(4) .
S42 Cd3 2.531(4) .
S42 Cd29 2.531(4) .
S42 Cd28 2.534(4) .
S43 Cd20 2.518(4) .
S43 Cd23 2.518(4) .
S43 Cd31 2.527(4) .
S43 Cd2 2.533(4) .
S44 C321 1.746(15) .
S44 Cd5 2.564(4) .
S44 Cd17 2.571(4) .
S45 Cd6 2.470(4) .
S45 Cd11 2.471(4) .
S45 Cd12 2.483(4) .
S46 C51 1.785(9) .
S46 Cd10 2.505(4) .
S46 Cd6 2.589(4) .
S47 C311 1.779(10) .
S47 Cd23 2.514(4) .
S47 Cd5 2.576(4) .
S48 C21 1.783(7) .
S48 Cd24 2.527(4) .
S48 Cd14 2.558(3) .
S49 C331 1.778(8) .
S49 Cd22 2.519(4) .
S49 Cd15 2.552(3) .
S50 C211 1.796(8) .
S50 Cd11 2.559(4) .
S50 Cd20 2.607(4) .
S51 C41 1.783(7) .
S51 Cd12 2.551(3) .
S51 Cd10 2.566(4) .
S52 C371 1.753(14) .
S52 Cd29 2.556(4) .
S52 Cd18 2.556(4) .
S53 C301 1.787(9) .
S53 Cd25 2.508(4) .
S53 Cd23 2.537(4) .
S54 C342 1.804(10) .
S54 Cd14 2.509(4) .
S54 Cd7 2.561(4) .
S55 C141 1.792(8) .
S55 Cd15 2.577(4) .
S55 Cd6 2.580(4) .
S56 Cd13 2.474(4) .
S56 Cd5 2.478(4) .
S56 Cd18 2.483(4) .
Cd22 S15 2.535(4) 8_566
Cd25 S13 2.522(4) 6_576
C1N N1 1.39(2) .
C1N C2N 1.41(2) .
C2N C3N 1.38(3) .
C3N C4N 1.38(3) .
C4N C5N 1.38(2) .
C4N C12N 1.44(3) .
C5N N1 1.39(2) .
C5N C10N 1.42(2) .
C6N N2 1.341(19) .
C6N C7N 1.41(2) .
C7N C8N 1.43(3) .
C8N C9N 1.37(2) .
C9N C10N 1.38(2) .
C9N C11N 1.46(3) .
C10N N2 1.353(18) .
C11N C12N 1.36(3) .
C13N N3 1.37(2) .
C13N C13N 1.39(4) 2_656
C13N C14N 1.43(3) .
C14N C18N 1.41(3) .
C14N C15N 1.43(4) .
C15N C16N 1.31(4) .
C16N C17N 1.50(3) .
C17N N3 1.36(2) .
C18N C18N 1.38(6) 2_656
Fe1 N1 1.959(11) .
Fe1 N1 1.959(12) 2_656
Fe1 N3 1.978(13) .
Fe1 N3 1.978(13) 2_656
Fe1 N2 1.983(12) .
Fe1 N2 1.983(12) 2_656
C11 C12 1.3900 .
C11 C16 1.3900 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C14 C15 1.3900 .
C15 C16 1.3900 .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C35 C36 1.3900 .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
C51 C52 1.3900 .
C51 C56 1.3900 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 C56 1.3900 .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 C63 1.3900 .
C63 C64 1.3900 .
C64 C65 1.3900 .
C65 C66 1.3900 .
C71 C72 1.3900 .
C71 C76 1.3900 .
C72 C73 1.3900 .
C73 C74 1.3900 .
C74 C75 1.3900 .
C75 C76 1.3900 .
C81 C82 1.3900 .
C81 C86 1.3900 .
C82 C83 1.3900 .
C83 C84 1.3900 .
C84 C85 1.3900 .
C85 C86 1.3900 .
C91 C92 1.3900 .
C91 C96 1.3900 .
C92 C93 1.3900 .
C93 C94 1.3900 .
C94 C95 1.3900 .
C95 C96 1.3900 .
C101 C102 1.3900 .
C101 C106 1.3900 .
C102 C103 1.3900 .
C103 C104 1.3900 .
C104 C105 1.3900 .
C105 C106 1.3900 .
C111 C112 1.3900 .
C111 C116 1.3900 .
C112 C113 1.3900 .
C113 C114 1.3900 .
C114 C115 1.3900 .
C115 C116 1.3900 .
C121 C122 1.3900 .
C121 C126 1.3900 .
C122 C123 1.3900 .
C123 C124 1.3900 .
C124 C125 1.3900 .
C125 C126 1.3900 .
C131 C132 1.3900 .
C131 C136 1.3900 .
C132 C133 1.3900 .
C133 C134 1.3900 .
C134 C135 1.3900 .
C135 C136 1.3900 .
C141 C142 1.3900 .
C141 C146 1.3900 .
C142 C143 1.3900 .
C143 C144 1.3900 .
C144 C145 1.3900 .
C145 C146 1.3900 .
C151 C152 1.3900 .
C151 C156 1.3900 .
C152 C153 1.3900 .
C153 C154 1.3900 .
C154 C155 1.3900 .
C155 C156 1.3900 .
C161 C162 1.3900 .
C161 C166 1.3900 .
C162 C163 1.3900 .
C163 C164 1.3900 .
C164 C165 1.3900 .
C165 C166 1.3900 .
C171 C172 1.3900 .
C171 C176 1.3900 .
C172 C173 1.3900 .
C173 C174 1.3900 .
C174 C175 1.3900 .
C175 C176 1.3900 .
C181 C182 1.3900 .
C181 C186 1.3900 .
C182 C183 1.3900 .
C183 C184 1.3900 .
C184 C185 1.3900 .
C185 C186 1.3900 .
C18A C18B 1.3900 .
C18A C18F 1.3900 .
C18B C18C 1.3900 .
C18C C18D 1.3900 .
C18D C18E 1.3900 .
C18E C18F 1.3900 .
C191 C192 1.3900 .
C191 C196 1.3900 .
C192 C193 1.3900 .
C193 C194 1.3900 .
C194 C195 1.3900 .
C195 C196 1.3900 .
C201 C202 1.3900 .
C201 C206 1.3900 .
C202 C203 1.3900 .
C203 C204 1.3900 .
C204 C205 1.3900 .
C205 C206 1.3900 .
C211 C212 1.3900 .
C211 C216 1.3900 .
C212 C213 1.3900 .
C213 C214 1.3900 .
C214 C215 1.3900 .
C215 C216 1.3900 .
C221 C222 1.3900 .
C221 C226 1.3900 .
C222 C223 1.3900 .
C223 C224 1.3900 .
C224 C225 1.3900 .
C225 C226 1.3900 .
C231 C232 1.3900 .
C231 C236 1.3900 .
C232 C233 1.3900 .
C233 C234 1.3900 .
C234 C235 1.3900 .
C235 C236 1.3900 .
C241 C242 1.3900 .
C241 C246 1.3900 .
C242 C243 1.3900 .
C243 C244 1.3900 .
C244 C245 1.3900 .
C245 C246 1.3900 .
C251 C252 1.3900 .
C251 C256 1.3900 .
C252 C253 1.3900 .
C253 C254 1.3900 .
C254 C255 1.3900 .
C255 C256 1.3900 .
C261 C262 1.3900 .
C261 C266 1.3900 .
C262 C263 1.3900 .
C263 C264 1.3900 .
C264 C265 1.3900 .
C265 C266 1.3900 .
C271 C272 1.3900 .
C271 C276 1.3900 .
C272 C273 1.3900 .
C273 C274 1.3900 .
C274 C275 1.3900 .
C275 C276 1.3900 .
C281 C282 1.3900 .
C281 C286 1.3900 .
C282 C283 1.3900 .
C283 C284 1.3900 .
C284 C285 1.3900 .
C285 C286 1.3900 .
C291 C292 1.3900 .
C291 C296 1.3900 .
C292 C293 1.3900 .
C293 C294 1.3900 .
C294 C295 1.3900 .
C295 C296 1.3900 .
C301 C302 1.3900 .
C301 C306 1.3900 .
C302 C303 1.3900 .
C303 C304 1.3900 .
C304 C305 1.3900 .
C305 C306 1.3900 .
C311 C312 1.3900 .
C311 C316 1.3900 .
C312 C313 1.3900 .
C313 C314 1.3900 .
C314 C315 1.3900 .
C315 C316 1.3900 .
C321 C322 1.3900 .
C321 C326 1.3900 .
C322 C323 1.3900 .
C323 C324 1.3900 .
C324 C325 1.3900 .
C325 C326 1.3900 .
C331 C332 1.3900 .
C331 C336 1.3900 .
C332 C333 1.3900 .
C333 C334 1.3900 .
C334 C335 1.3900 .
C335 C336 1.3900 .
C341 C342 1.3900 .
C341 C346 1.3900 .
C342 C343 1.3900 .
C343 C344 1.3900 .
C344 C345 1.3900 .
C345 C346 1.3900 .
C351 C352 1.3900 .
C351 C356 1.3900 .
C352 C353 1.3900 .
C353 C354 1.3900 .
C354 C355 1.3900 .
C355 C356 1.3900 .
C361 C362 1.3900 .
C361 C366 1.3900 .
C362 C363 1.3900 .
C363 C364 1.3900 .
C364 C365 1.3900 .
C365 C366 1.3900 .
C371 C372 1.3900 .
C371 C376 1.3900 .
C372 C373 1.3900 .
C373 C374 1.3900 .
C374 C375 1.3900 .
C375 C376 1.3900 .
C381 C382 1.3900 .
C381 C386 1.3900 .
C382 C383 1.3900 .
C383 C384 1.3900 .
C384 C385 1.3900 .
C385 C386 1.3900 .
