# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2002

data_global

_journal_coden_Cambridge      440


loop_
_publ_author_name
'Chunying Duan'
'D. Guo'
'G. Han'
'Q. Meng'
'H. Mo'

_publ_contact_author_name     	'Chunying Duan'  
_publ_contact_author_address 
;
State Key Laboratory of Coordination Chemistry
Nanjing University
Nanjing 210093
CHINA
;

_publ_contact_author_email       'DUANCY@NJU.EDU.CN'

_publ_requested_journal       'New Journal of Chemistry'


_publ_section_title		
;
Self assembly of a novel mixed-valence tetranuclear
molecular square [Fe(II)3Fe(III)L2(HL)2]3+ and [M(HL)]4(sub)4+ (M = Ni; Zn
and Cd) {H2L = bis(2-acetylpyridine)thiocarbazone}
;


data_complex_1

_database_code_CSD	190867


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C60 H62 F24 N24 Ni4 O P4 S4'
_chemical_formula_weight          2078.30

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'
'O'  'O'   0.0106   0.0060
'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'
'F'  'F'   0.0171   0.0103
'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'
'Ni'  'Ni'   0.3393   1.1124
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'P'  'P'   0.1023   0.0942
'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)/n  '

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                    14.563(6)
_cell_length_b                    40.993(16)
_cell_length_c                    15.378(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  100.376(8)
_cell_angle_gamma                 90.00
_cell_volume                      9030(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     3278
_cell_measurement_theta_min       2.32
_cell_measurement_theta_max       18.36

_exptl_crystal_description        block
_exptl_crystal_colour             dark-brown
_exptl_crystal_size_max           0.45
_exptl_crystal_size_mid           0.35
_exptl_crystal_size_min           0.25
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.529
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              4200
_exptl_absorpt_coefficient_mu     1.086
_exptl_absorpt_correction_type   'empirical'
_exptl_absorpt_correction_T_min  0.6108
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details    SADABS

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number             37088
_diffrn_reflns_av_R_equivalents   0.1307
_diffrn_reflns_av_sigmaI/netI     0.3124
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -44
_diffrn_reflns_limit_k_max        43
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          1.67
_diffrn_reflns_theta_max          22.50
_reflns_number_total              11779
_reflns_number_gt                 3569
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection      'Bruker SMART'
_computing_cell_refinement      'Bruker SMART'
_computing_data_reduction       'Bruker SAINT'
_computing_structure_solution   'Bruker SHELXTL'
_computing_structure_refinement 'Bruker SHELXTL'
_computing_molecular_graphics   'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'

_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.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
; calc
[0.00000+1.00000exp(5.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0000P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          11779
_refine_ls_number_parameters      1291
_refine_ls_number_restraints      579
_refine_ls_R_factor_all           0.1842
_refine_ls_R_factor_gt            0.0775
_refine_ls_wR_factor_ref          0.1572
_refine_ls_wR_factor_gt           0.1305
_refine_ls_goodness_of_fit_ref    1.012
_refine_ls_restrained_S_all       1.011
_refine_ls_shift/su_max           0.008
_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
Ni1 Ni 0.77736(6) -0.126428(18) 0.07725(5) 0.0451(3) Uani 1 1 d . . .
Ni2 Ni 0.70253(6) -0.126593(19) 0.48896(6) 0.0479(3) Uani 1 1 d . . .
Ni3 Ni 0.96394(6) -0.136612(18) 0.35750(6) 0.0469(3) Uani 1 1 d . . .
Ni4 Ni 0.51343(6) -0.130966(19) 0.20630(5) 0.0456(3) Uani 1 1 d . . .
S1 S 0.62631(12) -0.12275(4) 0.33748(12) 0.0549(6) Uani 1 1 d . . .
S2 S 0.85222(12) -0.12440(4) 0.22867(12) 0.0508(6) Uani 1 1 d . . .
S3 S 0.62553(12) -0.13636(4) 0.11079(12) 0.0509(6) Uani 1 1 d . . .
S4 S 0.85265(12) -0.13965(4) 0.45309(12) 0.0479(6) Uani 1 1 d . . .
N11 N 0.7726(4) -0.11185(11) 0.6138(4) 0.0600(19) Uani 1 1 d . . .
N12 N 0.7053(4) -0.07769(11) 0.4757(4) 0.058(2) Uani 1 1 d . . .
N13 N 0.6631(4) -0.06171(11) 0.4020(4) 0.068(2) Uani 1 1 d . . .
N14 N 0.5691(4) -0.06545(11) 0.2678(4) 0.073(2) Uani 1 1 d . . .
H14B H 0.5723 -0.0446 0.2634 0.088 Uiso 1 1 calc R . .
N15 N 0.5139(4) -0.08261(11) 0.2027(4) 0.058(2) Uani 1 1 d . . .
N16 N 0.4147(3) -0.12079(12) 0.0940(4) 0.0608(19) Uani 1 1 d . . .
N21 N 1.0660(3) -0.12994(12) 0.4677(3) 0.0572(18) Uani 1 1 d . . .
N22 N 0.9785(4) -0.08865(11) 0.3617(4) 0.0570(19) Uani 1 1 d . . .
N23 N 0.9297(4) -0.06877(11) 0.2985(4) 0.064(2) Uani 1 1 d . . .
H23A H 0.9344 -0.0479 0.3009 0.077 Uiso 0.50 1 calc PR . .
N24 N 0.8390(4) -0.06409(11) 0.1662(4) 0.065(2) Uani 1 1 d . . .
H24A H 0.8483 -0.0434 0.1703 0.078 Uiso 0.50 1 calc PR . .
N25 N 0.7883(4) -0.07783(11) 0.0923(3) 0.0494(17) Uani 1 1 d . . .
N26 N 0.7112(4) -0.10984(12) -0.0422(3) 0.0506(18) Uani 1 1 d . . .
N31 N 0.4160(3) -0.14267(11) 0.2820(3) 0.0471(17) Uani 1 1 d . . .
N32 N 0.5183(3) -0.17956(11) 0.2080(3) 0.0462(16) Uani 1 1 d . . .
N33 N 0.5810(4) -0.19486(11) 0.1677(3) 0.0589(19) Uani 1 1 d . . .
H33B H 0.5823 -0.2158 0.1667 0.071 Uiso 1 1 calc R . .
N34 N 0.7114(4) -0.19422(11) 0.1068(4) 0.0567(19) Uani 1 1 d . . .
N35 N 0.7748(3) -0.17516(11) 0.0744(3) 0.0494(18) Uani 1 1 d . . .
N36 N 0.9001(3) -0.13581(11) 0.0311(3) 0.0492(17) Uani 1 1 d . . .
N41 N 0.5807(3) -0.13321(11) 0.5360(3) 0.0471(17) Uani 1 1 d . . .
N42 N 0.6956(3) -0.17566(11) 0.4916(3) 0.0427(16) Uani 1 1 d . . .
N43 N 0.7540(3) -0.19516(11) 0.4569(3) 0.0459(17) Uani 1 1 d . . .
N44 N 0.8835(3) -0.19915(11) 0.3960(4) 0.0567(19) Uani 1 1 d . . .
H44B H 0.8795 -0.2201 0.3977 0.068 Uiso 1 1 calc R . .
N45 N 0.9465(3) -0.18517(10) 0.3545(3) 0.0451(17) Uani 1 1 d . . .
N46 N 1.0571(4) -0.15095(12) 0.2772(3) 0.0556(19) Uani 1 1 d . . .
C1 C 0.8066(5) -0.13108(16) 0.6825(4) 0.076(3) Uani 1 1 d . . .
H1A H 0.7965 -0.1535 0.6807 0.091 Uiso 1 1 calc R . .
C2 C 0.8575(6) -0.11597(19) 0.7568(5) 0.104(3) Uani 1 1 d . . .
H2A H 0.8822 -0.1288 0.8053 0.125 Uiso 1 1 calc R . .
C3 C 0.8722(7) -0.08481(18) 0.7614(6) 0.121(4) Uani 1 1 d . . .
H3A H 0.9069 -0.0759 0.8126 0.145 Uiso 1 1 calc R . .
C4 C 0.8380(6) -0.06492(19) 0.6930(5) 0.104(4) Uani 1 1 d . . .
H4A H 0.8470 -0.0425 0.6962 0.125 Uiso 1 1 calc R . .
C5 C 0.7875(5) -0.08020(15) 0.6160(5) 0.080(3) Uani 1 1 d . . .
C6 C 0.7511(5) -0.06084(15) 0.5382(5) 0.068(3) Uani 1 1 d . . .
C7 C 0.7641(8) -0.02470(15) 0.5303(7) 0.175(5) Uani 1 1 d . . .
H7A H 0.7338 -0.0175 0.4729 0.262 Uiso 1 1 calc R . .
H7B H 0.8295 -0.0198 0.5383 0.262 Uiso 1 1 calc R . .
H7C H 0.7373 -0.0137 0.5749 0.262 Uiso 1 1 calc R . .
C8 C 0.6207(4) -0.08109(14) 0.3420(5) 0.055(2) Uani 1 1 d . . .
C9 C 0.4647(5) -0.06747(15) 0.1343(5) 0.064(3) Uani 1 1 d . . .
C10 C 0.4697(6) -0.03210(15) 0.1174(6) 0.109(4) Uani 1 1 d . . .
H10A H 0.5128 -0.0221 0.1643 0.164 Uiso 1 1 calc R . .
H10B H 0.4090 -0.0226 0.1144 0.164 Uiso 1 1 calc R . .
H10C H 0.4905 -0.0287 0.0623 0.164 Uiso 1 1 calc R . .
C11 C 0.4069(5) -0.08963(15) 0.0703(5) 0.057(2) Uani 1 1 d . . .
C12 C 0.3515(5) -0.07974(17) -0.0039(5) 0.083(3) Uani 1 1 d . . .
H12A H 0.3442 -0.0576 -0.0169 0.100 Uiso 1 1 calc R . .
C13 C 0.3060(6) -0.10253(19) -0.0599(6) 0.118(4) Uani 1 1 d . . .
H13A H 0.2737 -0.0963 -0.1152 0.142 Uiso 1 1 calc R . .
C14 C 0.3075(5) -0.1337(2) -0.0362(5) 0.096(3) Uani 1 1 d . . .
H14A H 0.2702 -0.1487 -0.0718 0.116 Uiso 1 1 calc R . .
C15 C 0.3650(5) -0.1442(2) 0.0423(5) 0.086(3) Uani 1 1 d . . .
H15A H 0.3691 -0.1661 0.0584 0.104 Uiso 1 1 calc R . .
C16 C 1.1037(5) -0.15295(19) 0.5230(6) 0.092(3) Uani 1 1 d . . .
H16A H 1.0908 -0.1747 0.5091 0.110 Uiso 1 1 calc R . .
C17 C 1.1645(5) -0.1447(2) 0.6045(6) 0.119(4) Uani 1 1 d . . .
H17A H 1.1926 -0.1610 0.6422 0.143 Uiso 1 1 calc R . .
C18 C 1.1800(6) -0.1135(2) 0.6252(6) 0.135(4) Uani 1 1 d . . .
H18A H 1.2187 -0.1075 0.6777 0.162 Uiso 1 1 calc R . .
C19 C 1.1387(6) -0.0909(2) 0.5687(6) 0.125(4) Uani 1 1 d . . .
H19A H 1.1494 -0.0690 0.5822 0.150 Uiso 1 1 calc R . .
C20 C 1.0805(5) -0.09930(15) 0.4911(5) 0.069(3) Uani 1 1 d . . .
C21 C 1.0335(5) -0.07619(16) 0.4303(5) 0.069(3) Uani 1 1 d . . .
C22 C 1.0456(5) -0.03932(15) 0.4422(5) 0.092(3) Uani 1 1 d . . .
H22A H 1.0082 -0.0283 0.3931 0.139 Uiso 1 1 calc R . .
H22B H 1.1101 -0.0337 0.4449 0.139 Uiso 1 1 calc R . .
H22C H 1.0262 -0.0328 0.4960 0.139 Uiso 1 1 calc R . .
C23 C 0.8735(5) -0.08435(14) 0.2323(5) 0.054(2) Uani 1 1 d . . .
C24 C 0.7514(5) -0.05923(16) 0.0265(5) 0.064(3) Uani 1 1 d . . .
C25 C 0.7480(6) -0.02276(14) 0.0313(6) 0.109(4) Uani 1 1 d . . .
H25A H 0.7805 -0.0156 0.0881 0.163 Uiso 1 1 calc R . .
H25B H 0.6842 -0.0157 0.0232 0.163 Uiso 1 1 calc R . .
H25C H 0.7773 -0.0136 -0.0142 0.163 Uiso 1 1 calc R . .
C26 C 0.7056(5) -0.07709(15) -0.0510(4) 0.051(2) Uani 1 1 d . . .
C27 C 0.6548(6) -0.06351(19) -0.1247(7) 0.119(4) Uani 1 1 d . . .
H27A H 0.6445 -0.0411 -0.1261 0.143 Uiso 1 1 calc R . .
C28 C 0.6169(7) -0.0824(2) -0.1998(6) 0.139(4) Uani 1 1 d . . .
H28A H 0.5895 -0.0727 -0.2528 0.167 Uiso 1 1 calc R . .
C29 C 0.6224(7) -0.11587(18) -0.1907(7) 0.129(5) Uani 1 1 d . . .
H29A H 0.5948 -0.1297 -0.2359 0.155 Uiso 1 1 calc R . .
C30 C 0.6724(5) -0.12843(19) -0.1088(5) 0.083(3) Uani 1 1 d . . .
H30A H 0.6777 -0.1509 -0.1022 0.099 Uiso 1 1 calc R . .
C31 C 0.3685(4) -0.12215(16) 0.3235(4) 0.063(2) Uani 1 1 d . . .
H31A H 0.3730 -0.0999 0.3130 0.076 Uiso 1 1 calc R . .
C32 C 0.3126(5) -0.13230(16) 0.3814(5) 0.067(3) Uani 1 1 d . . .
H32A H 0.2817 -0.1175 0.4117 0.081 Uiso 1 1 calc R . .
C33 C 0.3046(5) -0.16584(19) 0.3928(5) 0.089(3) Uani 1 1 d . . .
H33A H 0.2670 -0.1741 0.4305 0.106 Uiso 1 1 calc R . .
C34 C 0.3530(4) -0.18638(17) 0.3476(4) 0.064(2) Uani 1 1 d . . .
H34A H 0.3473 -0.2088 0.3533 0.077 Uiso 1 1 calc R . .
C35 C 0.4075(4) -0.17448(14) 0.2964(4) 0.048(2) Uani 1 1 d . . .
C36 C 0.4653(5) -0.19597(14) 0.2512(5) 0.056(2) Uani 1 1 d . . .
C37 C 0.4608(5) -0.23204(13) 0.2519(5) 0.095(3) Uani 1 1 d . . .
H37A H 0.5052 -0.2408 0.2189 0.143 Uiso 1 1 calc R . .
H37B H 0.3991 -0.2390 0.2255 0.143 Uiso 1 1 calc R . .
H37C H 0.4752 -0.2397 0.3118 0.143 Uiso 1 1 calc R . .
C38 C 0.6439(4) -0.17729(14) 0.1276(4) 0.048(2) Uani 1 1 d . . .
C39 C 0.8457(5) -0.18958(14) 0.0489(4) 0.051(2) Uani 1 1 d . . .
C40 C 0.8619(5) -0.22611(13) 0.0519(5) 0.074(3) Uani 1 1 d . . .
H40A H 0.8111 -0.2367 0.0725 0.111 Uiso 1 1 calc R . .
H40B H 0.9193 -0.2309 0.0913 0.111 Uiso 1 1 calc R . .
H40C H 0.8655 -0.2339 -0.0063 0.111 Uiso 1 1 calc R . .
C41 C 0.9133(4) -0.16786(15) 0.0192(4) 0.050(2) Uani 1 1 d . . .
C42 C 0.9872(4) -0.17747(16) -0.0213(4) 0.057(2) Uani 1 1 d . . .
H42A H 0.9964 -0.1995 -0.0316 0.069 Uiso 1 1 calc R . .
C43 C 1.0469(5) -0.15458(17) -0.0460(5) 0.080(3) Uani 1 1 d . . .
H43A H 1.0959 -0.1610 -0.0734 0.095 Uiso 1 1 calc R . .
C44 C 1.0338(5) -0.12351(17) -0.0306(5) 0.078(3) Uani 1 1 d . . .
H44A H 1.0752 -0.1077 -0.0435 0.094 Uiso 1 1 calc R . .
C45 C 0.9567(4) -0.11508(16) 0.0053(4) 0.063(2) Uani 1 1 d . . .
H45A H 0.9446 -0.0930 0.0113 0.075 Uiso 1 1 calc R . .
C46 C 0.5264(5) -0.11235(16) 0.5612(5) 0.068(3) Uani 1 1 d . . .
H46A H 0.5397 -0.0906 0.5510 0.082 Uiso 1 1 calc R . .
C47 C 0.4522(5) -0.11748(17) 0.6009(5) 0.077(3) Uani 1 1 d . . .
H47A H 0.4187 -0.1004 0.6198 0.092 Uiso 1 1 calc R . .
C48 C 0.4300(5) -0.1481(2) 0.6113(5) 0.092(3) Uani 1 1 d . . .
H48A H 0.3799 -0.1533 0.6386 0.110 Uiso 1 1 calc R . .
C49 C 0.4834(5) -0.17317(18) 0.5803(6) 0.095(3) Uani 1 1 d . . .
H49A H 0.4660 -0.1949 0.5834 0.114 Uiso 1 1 calc R . .
C50 C 0.5596(4) -0.16507(16) 0.5465(4) 0.050(2) Uani 1 1 d . . .
C51 C 0.6207(4) -0.18884(15) 0.5141(4) 0.051(2) Uani 1 1 d . . .
C52 C 0.5999(5) -0.22421(14) 0.5070(5) 0.077(3) Uani 1 1 d . . .
H52A H 0.6484 -0.2352 0.4837 0.116 Uiso 1 1 calc R . .
H52B H 0.5412 -0.2276 0.4683 0.116 Uiso 1 1 calc R . .
H52C H 0.5967 -0.2328 0.5645 0.116 Uiso 1 1 calc R . .
C53 C 0.8256(4) -0.18049(14) 0.4357(4) 0.038(2) Uani 1 1 d . . .
C54 C 0.9992(5) -0.20259(15) 0.3132(5) 0.059(2) Uani 1 1 d . . .
C55 C 0.9996(5) -0.23900(13) 0.3082(5) 0.079(3) Uani 1 1 d . . .
H55A H 0.9549 -0.2477 0.3409 0.118 Uiso 1 1 calc R . .
H55B H 1.0607 -0.2470 0.3329 0.118 Uiso 1 1 calc R . .
H55C H 0.9836 -0.2457 0.2475 0.118 Uiso 1 1 calc R . .
C56 C 1.0646(5) -0.18380(14) 0.2664(5) 0.055(2) Uani 1 1 d . . .
C57 C 1.1192(5) -0.19591(17) 0.2118(5) 0.075(3) Uani 1 1 d . . .
H57A H 1.1228 -0.2183 0.2041 0.090 Uiso 1 1 calc R . .
C58 C 1.1701(5) -0.17514(17) 0.1672(5) 0.079(3) Uani 1 1 d . . .
H58A H 1.2080 -0.1835 0.1300 0.095 Uiso 1 1 calc R . .
C59 C 1.1636(5) -0.14258(18) 0.1787(5) 0.070(3) Uani 1 1 d . . .
H59A H 1.1965 -0.1281 0.1494 0.084 Uiso 1 1 calc R . .
C60 C 1.1068(4) -0.13156(16) 0.2352(4) 0.057(2) Uani 1 1 d . . .
H60A H 1.1033 -0.1092 0.2442 0.068 Uiso 1 1 calc R . .
P2 P 0.75479(14) 0.25133(5) 0.48538(14) 0.0985(9) Uani 1 1 d DU . .
F21 F 0.7969(5) 0.23378(16) 0.5758(4) 0.123(3) Uani 0.619(3) 1 d PDU A 1
F22 F 0.7861(6) 0.28545(13) 0.5279(6) 0.143(4) Uani 0.619(3) 1 d PDU A 1
F23 F 0.7191(6) 0.21825(13) 0.4418(6) 0.144(4) Uani 0.619(3) 1 d PDU A 1
F24 F 0.7102(6) 0.26972(17) 0.3968(4) 0.136(4) Uani 0.619(3) 1 d PDU A 1
F25 F 0.8513(4) 0.2497(2) 0.4542(5) 0.147(3) Uani 0.619(3) 1 d PDU A 1
F26 F 0.6594(4) 0.2534(2) 0.5203(6) 0.153(4) Uani 0.619(3) 1 d PDU A 1
F21' F 0.7603(9) 0.2516(3) 0.3835(4) 0.128(5) Uani 0.381(3) 1 d PDU A 2
F22' F 0.7308(8) 0.2544(3) 0.5813(4) 0.154(6) Uani 0.381(3) 1 d PDU A 2
F23' F 0.8434(5) 0.2736(2) 0.5063(10) 0.126(5) Uani 0.381(3) 1 d PDU A 2
F24' F 0.6580(5) 0.2335(2) 0.4697(11) 0.137(5) Uani 0.381(3) 1 d PDU A 2
F25' F 0.6911(7) 0.28181(17) 0.4533(7) 0.135(5) Uani 0.381(3) 1 d PDU A 2
F26' F 0.8184(6) 0.22161(17) 0.5228(9) 0.125(5) Uani 0.381(3) 1 d PDU A 2
P1 P 0.72489(15) -0.21633(4) 0.78095(15) 0.0827(8) Uani 1 1 d DU . .
F11 F 0.7780(3) -0.21585(10) 0.7006(2) 0.1058(17) Uani 1 1 d DU B .
F12 F 0.6699(3) -0.21642(13) 0.8602(3) 0.147(2) Uani 1 1 d DU B .
F13 F 0.6726(5) -0.18378(13) 0.7475(5) 0.092(3) Uani 0.543(4) 1 d PDU B 1
F14 F 0.8098(4) -0.19636(19) 0.8315(6) 0.121(4) Uani 0.543(4) 1 d PDU B 1
F15 F 0.6390(5) -0.23269(16) 0.7153(5) 0.115(4) Uani 0.543(4) 1 d PDU B 1
F16 F 0.7639(7) -0.25224(13) 0.7915(8) 0.144(4) Uani 0.543(4) 1 d PDU B 1
F13' F 0.8089(5) -0.23643(18) 0.8382(6) 0.104(4) Uani 0.457(4) 1 d PDU B 2
F14' F 0.6705(7) -0.24774(15) 0.7422(8) 0.142(5) Uani 0.457(4) 1 d PDU B 2
F15' F 0.6640(7) -0.1917(2) 0.7162(6) 0.134(5) Uani 0.457(4) 1 d PDU B 2
F16' F 0.7751(6) -0.18448(16) 0.8233(7) 0.112(4) Uani 0.457(4) 1 d PDU B 2
P3 P 0.33345(17) -0.03259(5) 0.74434(15) 0.1414(12) Uani 1 1 d DU . .
F31 F 0.2364(5) -0.0499(2) 0.7470(9) 0.172(6) Uani 0.393(4) 1 d PDU C 1
F32 F 0.2820(8) 0.00169(14) 0.7303(12) 0.185(6) Uani 0.393(4) 1 d PDU C 1
F33 F 0.4010(6) -0.00525(19) 0.7200(8) 0.162(5) Uani 0.393(4) 1 d PDU C 1
F34 F 0.3104(12) -0.0433(3) 0.6435(4) 0.174(5) Uani 0.393(4) 1 d PDU C 1
F35 F 0.3336(11) -0.0272(3) 0.8465(4) 0.196(6) Uani 0.393(4) 1 d PDU C 1
F36 F 0.3789(8) -0.06754(15) 0.7644(9) 0.170(6) Uani 0.393(4) 1 d PDU C 1
F31' F 0.2458(4) -0.0411(2) 0.7888(5) 0.177(4) Uani 0.607(4) 1 d PDU C 2
F32' F 0.3137(8) 0.00443(12) 0.7684(6) 0.168(4) Uani 0.607(4) 1 d PDU C 2
F33' F 0.4288(4) -0.0261(2) 0.7103(5) 0.193(5) Uani 0.607(4) 1 d PDU C 2
F34' F 0.3977(5) -0.0335(2) 0.8413(4) 0.155(4) Uani 0.607(4) 1 d PDU C 2
F35' F 0.3407(8) -0.07027(12) 0.7251(7) 0.207(5) Uani 0.607(4) 1 d PDU C 2
F36' F 0.2652(6) -0.0272(2) 0.6521(4) 0.197(5) Uani 0.607(4) 1 d PDU C 2
P4 P 0.20136(17) -0.03622(5) 0.20920(17) 0.1826(14) Uani 1 1 d DU . .
F41 F 0.2591(7) -0.06801(16) 0.2307(9) 0.184(5) Uani 0.469(4) 1 d PDU D 1
F42 F 0.1231(6) -0.0610(2) 0.1647(9) 0.204(6) Uani 0.469(4) 1 d PDU D 1
F43 F 0.1466(6) -0.0333(3) 0.2876(5) 0.229(6) Uani 0.469(4) 1 d PDU D 1
F44 F 0.2602(7) -0.00542(18) 0.2460(10) 0.233(6) Uani 0.469(4) 1 d PDU D 1
F45 F 0.1390(7) -0.00607(19) 0.1695(9) 0.224(6) Uani 0.469(4) 1 d PDU D 1
F46 F 0.2320(8) -0.0341(3) 0.1160(4) 0.219(5) Uani 0.469(4) 1 d PDU D 1
F41' F 0.1548(7) -0.00974(18) 0.2610(7) 0.202(5) Uani 0.531(4) 1 d PDU D 2
F42' F 0.1992(7) -0.01585(18) 0.1230(4) 0.238(5) Uani 0.531(4) 1 d PDU D 2
F44' F 0.2082(6) -0.05735(17) 0.2975(4) 0.197(5) Uani 0.531(4) 1 d PDU D 2
F43' F 0.0982(4) -0.0491(2) 0.1769(7) 0.195(5) Uani 0.531(4) 1 d PDU D 2
F46' F 0.2412(6) -0.06676(14) 0.1662(5) 0.220(5) Uani 0.531(4) 1 d PDU D 2
F45' F 0.3062(4) -0.0251(2) 0.2445(7) 0.255(6) Uani 0.531(4) 1 d PDU D 2
O1W O 1.0709(9) -0.0043(3) -0.2587(10) 0.225(6) Uiso 0.67 1 d P . .
H1WA H 1.0619 -0.0013 -0.2009 0.270 Uiso 0.67 1 d PR . .
H1WB H 1.0991 -0.0032 -0.3083 0.270 Uiso 0.67 1 d PR . .
O1W' O 0.4916(16) -0.0239(5) 0.5033(17) 0.198(11) Uiso 0.33 1 d P . .
H1WC H 0.5169 -0.0107 0.5508 0.237 Uiso 0.67 1 d PR . .

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
Ni1 0.0533(5) 0.0427(4) 0.0395(5) 0.0013(4) 0.0088(4) 0.0037(5)
Ni2 0.0531(5) 0.0463(4) 0.0411(5) 0.0008(5) 0.0001(4) -0.0071(5)
Ni3 0.0422(5) 0.0484(5) 0.0475(6) -0.0096(4) 0.0008(4) -0.0033(4)
Ni4 0.0465(5) 0.0499(5) 0.0381(5) 0.0086(4) 0.0010(4) -0.0007(5)
S1 0.0595(12) 0.0454(9) 0.0521(12) 0.0035(10) -0.0107(10) 0.0010(10)
S2 0.0601(11) 0.0425(9) 0.0463(12) 0.0034(9) -0.0003(9) -0.0034(9)
S3 0.0495(10) 0.0494(10) 0.0527(12) 0.0055(9) 0.0062(9) 0.0021(9)
S4 0.0522(11) 0.0443(9) 0.0466(11) -0.0089(9) 0.0070(9) -0.0036(9)
N11 0.067(4) 0.058(3) 0.052(4) -0.008(3) 0.003(3) -0.026(3)
N12 0.055(4) 0.053(3) 0.062(4) 0.016(3) -0.003(3) 0.003(3)
N13 0.092(5) 0.039(3) 0.061(4) -0.020(3) -0.017(4) -0.009(3)
N14 0.093(5) 0.043(3) 0.072(5) 0.016(3) -0.017(4) -0.011(3)
N15 0.055(4) 0.050(3) 0.064(4) 0.003(3) -0.001(3) -0.008(3)
N16 0.047(3) 0.075(3) 0.053(4) -0.001(3) -0.010(3) -0.007(3)
N21 0.041(3) 0.078(4) 0.048(4) -0.019(3) -0.003(3) 0.008(3)
N22 0.053(4) 0.061(3) 0.057(4) -0.013(3) 0.013(3) -0.004(3)
N23 0.090(4) 0.044(3) 0.059(4) -0.006(3) 0.014(4) -0.018(3)
N24 0.100(5) 0.047(3) 0.048(4) -0.015(3) 0.015(4) -0.010(3)
N25 0.076(4) 0.053(3) 0.025(3) 0.010(3) 0.023(3) 0.001(3)
N26 0.068(4) 0.069(3) 0.012(3) -0.005(3) 0.002(3) -0.003(3)
N31 0.034(3) 0.064(3) 0.045(3) 0.022(3) 0.013(3) 0.009(3)
N32 0.041(3) 0.061(3) 0.040(3) 0.013(3) 0.019(3) -0.002(3)
N33 0.072(4) 0.051(3) 0.053(4) 0.009(3) 0.008(3) -0.028(3)
N34 0.065(4) 0.052(3) 0.058(4) -0.006(3) 0.023(3) -0.005(3)
N35 0.045(3) 0.062(3) 0.040(4) 0.005(3) 0.006(3) 0.002(3)
N36 0.057(3) 0.047(3) 0.042(3) 0.003(3) 0.007(3) 0.005(3)
N41 0.050(3) 0.046(3) 0.047(3) -0.015(3) 0.013(3) 0.000(3)
N42 0.060(3) 0.056(3) 0.013(3) 0.016(2) 0.008(3) 0.011(3)
N43 0.039(3) 0.051(3) 0.049(4) 0.001(3) 0.013(3) -0.002(3)
N44 0.055(4) 0.047(3) 0.064(4) 0.006(3) 0.001(3) -0.014(3)
N45 0.044(3) 0.042(3) 0.048(4) -0.009(3) 0.005(3) 0.002(3)
N46 0.053(4) 0.076(4) 0.031(3) -0.007(3) -0.010(3) 0.008(3)
C1 0.117(6) 0.060(4) 0.048(5) 0.023(4) 0.010(5) 0.002(5)
C2 0.128(7) 0.136(7) 0.033(5) 0.000(5) -0.029(5) -0.038(6)
C3 0.194(10) 0.077(5) 0.077(7) -0.038(5) -0.016(7) -0.048(6)
C4 0.167(8) 0.094(6) 0.033(5) 0.000(5) -0.032(6) -0.047(6)
C5 0.094(6) 0.049(4) 0.085(7) 0.018(4) -0.014(5) -0.018(4)
C6 0.095(6) 0.055(4) 0.045(5) -0.011(4) -0.014(5) -0.012(4)
C7 0.282(12) 0.027(4) 0.155(10) 0.010(5) -0.122(9) -0.037(6)
C8 0.045(4) 0.062(4) 0.057(5) 0.038(4) 0.008(4) 0.014(4)
C9 0.056(5) 0.059(4) 0.069(6) 0.006(4) -0.011(4) 0.012(4)
C10 0.135(8) 0.072(5) 0.101(7) 0.049(5) -0.031(6) -0.007(5)
C11 0.055(4) 0.062(4) 0.052(5) 0.007(4) 0.011(4) -0.006(4)
C12 0.087(6) 0.068(5) 0.087(7) 0.016(5) -0.006(5) 0.012(5)
C13 0.141(8) 0.106(6) 0.079(7) 0.039(6) -0.059(6) -0.018(6)
C14 0.097(6) 0.144(7) 0.038(5) -0.025(5) -0.016(4) -0.053(6)
C15 0.068(5) 0.129(6) 0.059(6) 0.038(5) 0.002(4) 0.000(5)
C16 0.044(5) 0.107(6) 0.111(8) -0.001(6) -0.023(5) 0.006(5)
C17 0.071(6) 0.182(9) 0.085(7) -0.020(7) -0.041(5) 0.036(6)
C18 0.103(7) 0.162(7) 0.122(8) -0.104(6) -0.027(6) 0.003(7)
C19 0.140(8) 0.093(6) 0.108(8) -0.031(6) -0.069(7) 0.013(6)
C20 0.064(5) 0.050(4) 0.081(6) -0.029(4) -0.018(5) -0.004(4)
C21 0.084(5) 0.064(4) 0.060(6) -0.019(4) 0.013(5) -0.026(4)
C22 0.126(7) 0.073(5) 0.077(7) -0.020(5) 0.013(5) -0.038(5)
C23 0.054(4) 0.049(4) 0.058(5) 0.021(4) 0.007(4) 0.011(4)
C24 0.063(5) 0.073(5) 0.055(5) 0.012(4) 0.006(4) -0.006(4)
C25 0.169(9) 0.041(4) 0.100(8) 0.019(5) -0.017(7) 0.000(5)
C26 0.074(5) 0.058(4) 0.028(4) 0.013(3) 0.024(4) 0.016(4)
C27 0.136(8) 0.097(6) 0.125(9) 0.046(6) 0.026(7) 0.060(6)
C28 0.199(10) 0.147(7) 0.042(6) -0.012(6) -0.061(6) 0.073(8)
C29 0.150(9) 0.064(5) 0.152(11) -0.020(6) -0.031(8) 0.016(6)
C30 0.063(5) 0.107(6) 0.070(6) 0.009(5) -0.010(4) 0.040(5)
C31 0.043(4) 0.074(4) 0.064(5) 0.036(4) -0.013(4) -0.006(4)
C32 0.064(5) 0.079(5) 0.057(5) -0.001(4) 0.009(4) 0.000(4)
C33 0.077(5) 0.146(7) 0.043(5) 0.033(5) 0.012(4) -0.034(5)
C34 0.058(5) 0.094(5) 0.038(4) 0.035(4) 0.007(4) -0.020(4)
C35 0.040(4) 0.061(4) 0.041(4) 0.026(3) -0.002(3) -0.007(4)
C36 0.053(4) 0.061(4) 0.051(5) 0.025(4) 0.004(4) -0.003(4)
C37 0.119(7) 0.043(4) 0.117(8) 0.034(5) 0.001(6) -0.015(5)
C38 0.033(4) 0.056(4) 0.054(5) -0.017(4) 0.003(3) 0.003(3)
C39 0.081(5) 0.046(4) 0.025(4) -0.001(3) 0.000(4) 0.004(4)
C40 0.078(5) 0.051(4) 0.094(6) -0.012(4) 0.016(5) 0.013(4)
C41 0.047(4) 0.071(4) 0.035(4) 0.003(4) 0.014(3) 0.011(4)
C42 0.056(4) 0.079(5) 0.035(4) -0.016(4) 0.004(4) 0.008(4)
C43 0.045(4) 0.107(6) 0.090(6) -0.020(5) 0.022(4) -0.003(5)
C44 0.075(5) 0.065(5) 0.096(7) 0.004(5) 0.020(5) 0.000(5)
C45 0.068(5) 0.070(5) 0.057(5) 0.014(4) 0.030(4) 0.010(4)
C46 0.078(5) 0.062(4) 0.066(6) 0.016(4) 0.016(4) 0.010(4)
C47 0.066(5) 0.090(5) 0.071(6) -0.014(5) 0.005(5) 0.006(5)
C48 0.052(5) 0.161(7) 0.069(6) -0.023(6) 0.026(4) 0.005(5)
C49 0.066(5) 0.099(5) 0.112(8) 0.040(5) -0.003(5) -0.050(5)
C50 0.048(4) 0.077(4) 0.023(4) 0.011(4) -0.003(3) -0.004(4)
C51 0.041(4) 0.063(4) 0.046(5) 0.015(4) -0.003(4) -0.013(4)
C52 0.071(5) 0.072(5) 0.093(6) 0.004(4) 0.025(5) -0.029(4)
C53 0.034(4) 0.056(4) 0.025(4) -0.002(3) 0.007(3) 0.012(3)
C54 0.045(4) 0.069(4) 0.053(5) 0.008(4) -0.015(4) -0.003(4)
C55 0.063(5) 0.040(4) 0.133(8) -0.025(4) 0.018(5) 0.005(4)
C56 0.057(5) 0.053(4) 0.044(5) -0.012(4) -0.022(4) 0.010(4)
C57 0.054(5) 0.086(5) 0.084(6) -0.040(4) 0.009(4) 0.022(4)
C58 0.061(5) 0.111(6) 0.068(6) -0.037(5) 0.021(4) 0.016(5)
C59 0.056(5) 0.111(6) 0.039(5) -0.020(4) -0.005(4) 0.006(5)
C60 0.065(4) 0.073(4) 0.039(4) -0.002(4) 0.028(3) -0.001(4)
P2 0.0946(17) 0.0852(13) 0.111(2) 0.0485(14) 0.0059(15) -0.0177(13)
F21 0.107(6) 0.138(6) 0.120(6) 0.046(5) 0.011(5) -0.007(5)
F22 0.170(7) 0.091(5) 0.174(8) -0.008(5) 0.048(6) -0.026(5)
F23 0.183(8) 0.092(5) 0.141(8) -0.005(5) -0.014(7) -0.030(6)
F24 0.143(7) 0.133(6) 0.122(7) 0.026(6) -0.006(6) 0.001(6)
F25 0.120(6) 0.161(6) 0.175(7) 0.024(6) 0.074(5) -0.005(6)
F26 0.126(6) 0.156(6) 0.184(8) 0.007(6) 0.044(6) -0.016(6)
F21' 0.127(9) 0.158(9) 0.113(9) 0.006(8) 0.058(7) -0.014(8)
F22' 0.159(10) 0.150(9) 0.156(11) -0.017(9) 0.034(9) -0.019(9)
F23' 0.093(8) 0.112(8) 0.176(10) 0.035(8) 0.035(8) -0.033(7)
F24' 0.151(9) 0.103(8) 0.147(10) 0.004(8) 0.001(9) -0.075(7)
F25' 0.144(9) 0.078(7) 0.180(10) 0.035(7) 0.019(8) 0.018(7)
F26' 0.113(8) 0.080(7) 0.185(11) 0.015(8) 0.037(8) 0.028(7)
P1 0.1074(18) 0.0630(11) 0.0776(16) 0.0104(14) 0.0165(14) -0.0001(14)
F11 0.130(3) 0.137(3) 0.070(3) -0.016(3) 0.072(3) 0.002(3)
F12 0.156(5) 0.163(4) 0.132(5) 0.001(4) 0.053(4) -0.031(4)
F13 0.116(6) 0.087(5) 0.069(6) -0.025(4) 0.010(5) 0.021(5)
F14 0.083(6) 0.165(7) 0.092(7) -0.025(6) -0.047(5) 0.001(6)
F15 0.146(7) 0.057(4) 0.128(8) 0.008(5) -0.011(6) -0.017(5)
F16 0.179(8) 0.081(5) 0.158(8) 0.016(6) -0.003(7) 0.024(6)
F13' 0.134(7) 0.074(5) 0.099(7) 0.031(5) 0.009(6) 0.048(6)
F14' 0.197(9) 0.056(6) 0.179(10) -0.013(6) 0.045(8) -0.032(7)
F15' 0.146(9) 0.144(8) 0.081(8) 0.014(7) -0.064(7) 0.026(8)
F16' 0.097(8) 0.149(8) 0.090(8) -0.001(7) 0.018(6) 0.009(7)
P3 0.231(3) 0.0952(17) 0.109(2) -0.0166(17) 0.060(2) -0.050(2)
F31 0.242(12) 0.144(9) 0.144(11) -0.064(8) 0.076(10) -0.067(9)
F32 0.280(11) 0.100(8) 0.161(11) -0.027(8) -0.001(10) -0.033(9)
F33 0.260(11) 0.099(7) 0.133(10) -0.029(7) 0.052(9) -0.082(8)
F34 0.268(11) 0.154(9) 0.100(9) -0.038(8) 0.035(9) -0.084(9)
F35 0.278(12) 0.173(10) 0.143(10) -0.027(9) 0.052(10) -0.028(10)
F36 0.239(12) 0.104(8) 0.159(11) -0.067(8) 0.012(10) -0.005(9)
F31' 0.213(7) 0.170(7) 0.178(7) -0.020(7) 0.119(6) -0.088(7)
F32' 0.240(9) 0.110(6) 0.144(9) 0.004(6) 0.011(7) -0.044(7)
F33' 0.228(9) 0.191(8) 0.170(9) -0.017(8) 0.061(8) -0.065(8)
F34' 0.225(9) 0.131(6) 0.111(7) -0.014(6) 0.039(7) -0.053(7)
F35' 0.300(10) 0.153(7) 0.164(9) -0.079(7) 0.026(9) -0.013(8)
F36' 0.282(10) 0.185(8) 0.108(8) -0.028(7) -0.003(8) -0.054(8)
P4 0.266(3) 0.0966(19) 0.227(3) 0.000(2) 0.156(2) -0.022(2)
F41 0.259(9) 0.128(7) 0.185(9) -0.020(7) 0.096(8) 0.069(8)
F42 0.271(12) 0.120(8) 0.237(12) -0.017(9) 0.091(10) 0.023(9)
F43 0.330(11) 0.167(9) 0.221(10) -0.031(9) 0.131(9) -0.012(10)
F44 0.277(11) 0.154(8) 0.278(12) -0.057(9) 0.076(10) -0.036(9)
F45 0.333(11) 0.166(9) 0.207(10) -0.008(9) 0.141(9) 0.019(9)
F46 0.337(10) 0.131(7) 0.234(10) 0.082(7) 0.169(8) 0.074(8)
F41' 0.331(9) 0.111(6) 0.199(9) -0.036(7) 0.141(8) -0.020(8)
F42' 0.363(11) 0.187(9) 0.203(9) 0.078(8) 0.155(9) 0.042(9)
F44' 0.279(10) 0.103(6) 0.231(10) -0.017(7) 0.103(9) 0.025(7)
F43' 0.246(11) 0.123(8) 0.232(11) -0.018(8) 0.085(9) 0.024(8)
F46' 0.308(10) 0.149(8) 0.228(11) 0.027(8) 0.118(9) 0.063(9)
F45' 0.279(12) 0.179(9) 0.330(13) -0.087(10) 0.116(11) -0.100(9)

_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
Ni1 N35 1.999(5) . ?
Ni1 N25 2.009(5) . ?
Ni1 N26 2.031(5) . ?
Ni1 N36 2.075(5) . ?
Ni1 S2 2.388(2) . ?
Ni1 S3 2.394(2) . ?
Ni2 N42 2.015(5) . ?
Ni2 N12 2.016(5) . ?
Ni2 N41 2.052(5) . ?
Ni2 N11 2.094(5) . ?
Ni2 S1 2.398(2) . ?
Ni2 S4 2.409(2) . ?
Ni3 N22 1.977(5) . ?
Ni3 N45 2.006(4) . ?
Ni3 N21 2.061(5) . ?
Ni3 N46 2.077(6) . ?
Ni3 S2 2.379(2) . ?
Ni3 S4 2.379(2) . ?
Ni4 N15 1.983(5) . ?
Ni4 N32 1.993(5) . ?
Ni4 N31 2.047(5) . ?
Ni4 N16 2.080(5) . ?
Ni4 S1 2.386(2) . ?
Ni4 S3 2.395(2) . ?
S1 C8 1.711(6) . ?
S2 C23 1.670(6) . ?
S3 C38 1.711(6) . ?
S4 C53 1.730(6) . ?
N11 C5 1.315(7) . ?
N11 C1 1.340(8) . ?
N12 C6 1.270(8) . ?
N12 N13 1.356(7) . ?
N13 C8 1.288(8) . ?
N14 N15 1.361(7) . ?
N14 C8 1.403(8) . ?
N15 C9 1.317(8) . ?
N16 C11 1.327(8) . ?
N16 C15 1.367(9) . ?
N21 C20 1.313(8) . ?
N21 C16 1.322(9) . ?
N22 C21 1.308(8) . ?
N22 N23 1.365(7) . ?
N23 C23 1.347(8) . ?
N24 C23 1.338(8) . ?
N24 N25 1.360(7) . ?
N25 C24 1.303(8) . ?
N26 C30 1.320(8) . ?
N26 C26 1.350(7) . ?
N31 C31 1.325(8) . ?
N31 C35 1.332(7) . ?
N32 C36 1.293(8) . ?
N32 N33 1.348(7) . ?
N33 C38 1.393(8) . ?
N34 C38 1.290(8) . ?
N34 N35 1.370(7) . ?
N35 C39 1.309(8) . ?
N36 C45 1.295(8) . ?
N36 C41 1.345(7) . ?
N41 C46 1.271(8) . ?
N41 C50 1.358(7) . ?
N42 C51 1.317(8) . ?
N42 N43 1.345(6) . ?
N43 C53 1.296(7) . ?
N44 N45 1.338(7) . ?
N44 C53 1.361(8) . ?
N45 C54 1.296(8) . ?
N46 C60 1.319(8) . ?
N46 C56 1.364(7) . ?
C1 C2 1.390(10) . ?
C2 C3 1.295(10) . ?
C3 C4 1.352(11) . ?
C4 C5 1.421(10) . ?
C5 C6 1.455(10) . ?
C6 C7 1.501(9) . ?
C9 C10 1.477(9) . ?
C9 C11 1.484(9) . ?
C11 C12 1.336(10) . ?
C12 C13 1.360(10) . ?
C13 C14 1.328(11) . ?
C14 C15 1.409(10) . ?
C16 C17 1.438(11) . ?
C17 C18 1.329(12) . ?
C18 C19 1.335(12) . ?
C19 C20 1.376(11) . ?
C20 C21 1.418(9) . ?
C21 C22 1.529(9) . ?
C24 C26 1.454(9) . ?
C24 C25 1.498(8) . ?
C26 C27 1.357(10) . ?
C27 C28 1.417(12) . ?
C28 C29 1.379(11) . ?
C29 C30 1.432(11) . ?
C31 C32 1.374(9) . ?
C32 C33 1.394(10) . ?
C33 C34 1.365(10) . ?
C34 C35 1.310(9) . ?
C35 C36 1.475(9) . ?
C36 C37 1.480(8) . ?
C39 C41 1.460(9) . ?
C39 C40 1.516(8) . ?
C41 C42 1.394(9) . ?
C42 C43 1.378(9) . ?
C43 C44 1.315(9) . ?
C44 C45 1.382(9) . ?
C46 C47 1.351(10) . ?
C47 C48 1.313(10) . ?
C48 C49 1.421(11) . ?
C49 C50 1.350(10) . ?
C50 C51 1.466(9) . ?
C51 C52 1.481(8) . ?
C54 C55 1.494(8) . ?
C54 C56 1.506(10) . ?
C56 C57 1.349(10) . ?
C57 C58 1.388(10) . ?
C58 C59 1.352(9) . ?
C59 C60 1.379(9) . ?
P2 F23 1.559(6) . ?
P2 F25 1.565(6) . ?
P2 F23' 1.566(7) . ?
P2 F24' 1.567(7) . ?
P2 F26' 1.575(7) . ?
P2 F22 1.576(6) . ?
P2 F26 1.580(6) . ?
P2 F22' 1.581(7) . ?
P2 F25' 1.581(7) . ?
P2 F21' 1.583(6) . ?
P2 F21 1.588(6) . ?
P2 F24 1.590(6) . ?
P1 F14 1.568(6) . ?
P1 F14' 1.572(7) . ?
P1 F11 1.572(4) . ?
P1 F15' 1.574(7) . ?
P1 F12 1.575(5) . ?
P1 F13 1.576(6) . ?
P1 F16 1.576(6) . ?
P1 F16' 1.579(7) . ?
P1 F13' 1.601(6) . ?
P1 F15 1.606(6) . ?
P3 F35' 1.580(5) . ?
P3 F33 1.581(7) . ?
P3 F36 1.585(7) . ?
P3 F35 1.586(6) . ?
P3 F31 1.588(7) . ?
P3 F34 1.588(7) . ?
P3 F32 1.589(7) . ?
P3 F31' 1.591(6) . ?
P3 F33' 1.592(6) . ?
P3 F36' 1.594(6) . ?
P3 F32' 1.600(6) . ?
P3 F34' 1.612(6) . ?
P4 F41 1.554(7) . ?
P4 F42' 1.562(6) . ?
P4 F43 1.564(7) . ?
P4 F41' 1.571(7) . ?
P4 F44 1.573(7) . ?
P4 F46' 1.575(6) . ?
P4 F46 1.578(7) . ?
P4 F43' 1.585(6) . ?
P4 F42 1.586(7) . ?
P4 F45 1.589(7) . ?
P4 F45' 1.592(6) . ?
P4 F44' 1.598(6) . ?

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
N35 Ni1 N25 174.1(2) . . ?
N35 Ni1 N26 108.1(2) . . ?
N25 Ni1 N26 77.71(19) . . ?
N35 Ni1 N36 79.7(2) . . ?
N25 Ni1 N36 99.6(2) . . ?
N26 Ni1 N36 92.9(2) . . ?
N35 Ni1 S2 93.41(15) . . ?
N25 Ni1 S2 80.81(15) . . ?
N26 Ni1 S2 158.25(14) . . ?
N36 Ni1 S2 94.01(14) . . ?
N35 Ni1 S3 79.66(16) . . ?
N25 Ni1 S3 101.62(16) . . ?
N26 Ni1 S3 86.88(16) . . ?
N36 Ni1 S3 158.17(13) . . ?
S2 Ni1 S3 94.19(7) . . ?
N42 Ni2 N12 175.3(2) . . ?
N42 Ni2 N41 79.11(19) . . ?
N12 Ni2 N41 101.6(2) . . ?
N42 Ni2 N11 106.71(19) . . ?
N12 Ni2 N11 77.9(2) . . ?
N41 Ni2 N11 91.4(2) . . ?
N42 Ni2 S1 93.97(14) . . ?
N12 Ni2 S1 81.41(16) . . ?
N41 Ni2 S1 94.18(15) . . ?
N11 Ni2 S1 159.26(14) . . ?
N42 Ni2 S4 80.44(15) . . ?
N12 Ni2 S4 99.34(16) . . ?
N41 Ni2 S4 158.37(14) . . ?
N11 Ni2 S4 87.79(16) . . ?
S1 Ni2 S4 94.16(7) . . ?
N22 Ni3 N45 178.7(2) . . ?
N22 Ni3 N21 77.5(2) . . ?
N45 Ni3 N21 102.7(2) . . ?
N22 Ni3 N46 102.9(2) . . ?
N45 Ni3 N46 78.4(2) . . ?
N21 Ni3 N46 94.3(2) . . ?
N22 Ni3 S2 82.60(16) . . ?
N45 Ni3 S2 97.17(15) . . ?
N21 Ni3 S2 160.11(15) . . ?
N46 Ni3 S2 89.23(15) . . ?
N22 Ni3 S4 96.51(17) . . ?
N45 Ni3 S4 82.22(16) . . ?
N21 Ni3 S4 88.23(16) . . ?
N46 Ni3 S4 160.56(15) . . ?
S2 Ni3 S4 94.91(7) . . ?
N15 Ni4 N32 177.5(2) . . ?
N15 Ni4 N31 104.9(2) . . ?
N32 Ni4 N31 77.6(2) . . ?
N15 Ni4 N16 77.4(2) . . ?
N32 Ni4 N16 103.2(2) . . ?
N31 Ni4 N16 94.2(2) . . ?
N15 Ni4 S1 82.92(16) . . ?
N32 Ni4 S1 96.46(14) . . ?
N31 Ni4 S1 89.71(14) . . ?
N16 Ni4 S1 160.30(15) . . ?
N15 Ni4 S3 93.97(17) . . ?
N32 Ni4 S3 83.65(15) . . ?
N31 Ni4 S3 161.02(14) . . ?
N16 Ni4 S3 87.42(17) . . ?
S1 Ni4 S3 95.14(7) . . ?
C8 S1 Ni4 98.3(2) . . ?
C8 S1 Ni2 92.5(2) . . ?
Ni4 S1 Ni2 160.05(9) . . ?
C23 S2 Ni3 94.8(2) . . ?
C23 S2 Ni1 96.7(2) . . ?
Ni3 S2 Ni1 158.15(9) . . ?
C38 S3 Ni1 94.3(2) . . ?
C38 S3 Ni4 95.9(2) . . ?
Ni1 S3 Ni4 150.98(8) . . ?
C53 S4 Ni3 96.7(2) . . ?
C53 S4 Ni2 93.4(2) . . ?
Ni3 S4 Ni2 151.28(8) . . ?
C5 N11 C1 121.6(6) . . ?
C5 N11 Ni2 111.1(5) . . ?
C1 N11 Ni2 127.1(4) . . ?
C6 N12 N13 117.8(5) . . ?
C6 N12 Ni2 118.8(5) . . ?
N13 N12 Ni2 123.4(4) . . ?
C8 N13 N12 112.8(5) . . ?
N15 N14 C8 121.4(5) . . ?
C9 N15 N14 120.5(5) . . ?
C9 N15 Ni4 119.3(4) . . ?
N14 N15 Ni4 120.1(4) . . ?
C11 N16 C15 120.4(6) . . ?
C11 N16 Ni4 115.7(4) . . ?
C15 N16 Ni4 123.8(4) . . ?
C20 N21 C16 118.6(6) . . ?
C20 N21 Ni3 114.2(4) . . ?
C16 N21 Ni3 126.1(5) . . ?
C21 N22 N23 120.4(5) . . ?
C21 N22 Ni3 117.5(4) . . ?
N23 N22 Ni3 122.1(4) . . ?
C23 N23 N22 115.0(5) . . ?
C23 N24 N25 116.8(5) . . ?
C24 N25 N24 119.5(5) . . ?
C24 N25 Ni1 118.5(4) . . ?
N24 N25 Ni1 121.8(4) . . ?
C30 N26 C26 119.1(6) . . ?
C30 N26 Ni1 125.1(5) . . ?
C26 N26 Ni1 115.7(4) . . ?
C31 N31 C35 117.9(6) . . ?
C31 N31 Ni4 127.0(4) . . ?
C35 N31 Ni4 114.8(4) . . ?
C36 N32 N33 120.7(5) . . ?
C36 N32 Ni4 120.2(4) . . ?
N33 N32 Ni4 118.9(4) . . ?
N32 N33 C38 121.2(5) . . ?
C38 N34 N35 112.2(5) . . ?
C39 N35 N34 118.1(5) . . ?
C39 N35 Ni1 116.4(4) . . ?
N34 N35 Ni1 125.0(4) . . ?
C45 N36 C41 119.0(6) . . ?
C45 N36 Ni1 128.2(4) . . ?
C41 N36 Ni1 112.4(4) . . ?
C46 N41 C50 116.4(6) . . ?
C46 N41 Ni2 130.0(4) . . ?
C50 N41 Ni2 113.4(4) . . ?
C51 N42 N43 118.2(5) . . ?
C51 N42 Ni2 117.5(4) . . ?
N43 N42 Ni2 123.2(4) . . ?
C53 N43 N42 114.8(5) . . ?
N45 N44 C53 120.4(5) . . ?
C54 N45 N44 121.0(5) . . ?
C54 N45 Ni3 118.3(4) . . ?
N44 N45 Ni3 120.6(4) . . ?
C60 N46 C56 118.1(6) . . ?
C60 N46 Ni3 126.5(4) . . ?
C56 N46 Ni3 115.3(5) . . ?
N11 C1 C2 116.9(6) . . ?
C3 C2 C1 122.9(8) . . ?
C2 C3 C4 121.2(8) . . ?
C3 C4 C5 116.4(7) . . ?
N11 C5 C4 121.0(7) . . ?
N11 C5 C6 118.8(7) . . ?
C4 C5 C6 120.2(6) . . ?
N12 C6 C5 113.0(6) . . ?
N12 C6 C7 122.2(7) . . ?
C5 C6 C7 124.8(7) . . ?
N13 C8 N14 114.7(5) . . ?
N13 C8 S1 128.6(5) . . ?
N14 C8 S1 116.5(5) . . ?
N15 C9 C10 124.5(6) . . ?
N15 C9 C11 113.8(5) . . ?
C10 C9 C11 121.6(6) . . ?
N16 C11 C12 122.3(6) . . ?
N16 C11 C9 113.4(6) . . ?
C12 C11 C9 124.3(6) . . ?
C11 C12 C13 118.9(7) . . ?
C14 C13 C12 120.3(8) . . ?
C13 C14 C15 120.5(7) . . ?
N16 C15 C14 117.0(7) . . ?
N21 C16 C17 120.9(7) . . ?
C18 C17 C16 119.1(8) . . ?
C17 C18 C19 118.3(8) . . ?
C18 C19 C20 121.8(8) . . ?
N21 C20 C19 121.3(7) . . ?
N21 C20 C21 115.0(6) . . ?
C19 C20 C21 123.7(6) . . ?
N22 C21 C20 115.1(6) . . ?
N22 C21 C22 121.5(6) . . ?
C20 C21 C22 123.4(6) . . ?
N24 C23 N23 112.0(5) . . ?
N24 C23 S2 122.8(5) . . ?
N23 C23 S2 125.1(5) . . ?
N25 C24 C26 114.0(6) . . ?
N25 C24 C25 123.9(6) . . ?
C26 C24 C25 121.9(6) . . ?
N26 C26 C27 120.4(6) . . ?
N26 C26 C24 114.1(5) . . ?
C27 C26 C24 125.4(6) . . ?
C26 C27 C28 122.0(7) . . ?
C29 C28 C27 117.1(8) . . ?
C28 C29 C30 117.2(8) . . ?
N26 C30 C29 123.6(7) . . ?
N31 C31 C32 122.8(6) . . ?
C31 C32 C33 116.9(7) . . ?
C34 C33 C32 118.8(7) . . ?
C35 C34 C33 120.1(7) . . ?
C34 C35 N31 123.3(6) . . ?
C34 C35 C36 121.3(6) . . ?
N31 C35 C36 115.3(6) . . ?
N32 C36 C35 112.0(5) . . ?
N32 C36 C37 123.7(7) . . ?
C35 C36 C37 124.3(6) . . ?
N34 C38 N33 115.0(5) . . ?
N34 C38 S3 126.5(5) . . ?
N33 C38 S3 118.5(5) . . ?
N35 C39 C41 115.5(5) . . ?
N35 C39 C40 124.3(6) . . ?
C41 C39 C40 120.1(6) . . ?
N36 C41 C42 118.5(6) . . ?
N36 C41 C39 115.6(6) . . ?
C42 C41 C39 125.9(6) . . ?
C43 C42 C41 120.4(6) . . ?
C44 C43 C42 119.4(7) . . ?
C43 C44 C45 117.9(7) . . ?
N36 C45 C44 124.5(6) . . ?
N41 C46 C47 128.7(7) . . ?
C48 C47 C46 116.0(7) . . ?
C47 C48 C49 119.3(8) . . ?
C50 C49 C48 119.3(7) . . ?
C49 C50 N41 120.1(6) . . ?
C49 C50 C51 124.0(6) . . ?
N41 C50 C51 115.8(6) . . ?
N42 C51 C50 113.5(5) . . ?
N42 C51 C52 123.4(6) . . ?
C50 C51 C52 123.1(6) . . ?
N43 C53 N44 116.4(5) . . ?
N43 C53 S4 125.5(5) . . ?
N44 C53 S4 118.1(4) . . ?
N45 C54 C55 125.8(6) . . ?
N45 C54 C56 115.7(6) . . ?
C55 C54 C56 118.5(6) . . ?
C57 C56 N46 120.6(7) . . ?
C57 C56 C54 127.1(6) . . ?
N46 C56 C54 112.0(6) . . ?
C56 C57 C58 120.5(7) . . ?
C59 C58 C57 119.0(7) . . ?
C58 C59 C60 118.0(7) . . ?
N46 C60 C59 123.7(6) . . ?
F23 P2 F25 94.6(5) . . ?
F23 P2 F23' 142.5(6) . . ?
F25 P2 F23' 48.4(5) . . ?
F23 P2 F24' 46.2(6) . . ?
F25 P2 F24' 139.9(6) . . ?
F23' P2 F24' 171.2(6) . . ?
F23 P2 F26' 67.2(5) . . ?
F25 P2 F26' 65.0(5) . . ?
F23' P2 F26' 88.1(5) . . ?
F24' P2 F26' 98.6(5) . . ?
F23 P2 F22 177.3(5) . . ?
F25 P2 F22 87.5(5) . . ?
F23' P2 F22 39.8(5) . . ?
F24' P2 F22 131.5(6) . . ?
F26' P2 F22 115.3(5) . . ?
F23 P2 F26 87.0(5) . . ?
F25 P2 F26 177.9(5) . . ?
F23' P2 F26 129.9(6) . . ?
F24' P2 F26 41.9(6) . . ?
F26' P2 F26 114.4(6) . . ?
F22 P2 F26 91.0(5) . . ?
F23 P2 F22' 110.9(6) . . ?
F25 P2 F22' 130.6(5) . . ?
F23' P2 F22' 94.3(7) . . ?
F24' P2 F22' 80.6(7) . . ?
F26' P2 F22' 86.2(7) . . ?
F22 P2 F22' 68.8(6) . . ?
F26 P2 F22' 47.3(5) . . ?
F23 P2 F25' 114.9(5) . . ?
F25 P2 F25' 116.6(5) . . ?
F23' P2 F25' 91.1(5) . . ?
F24' P2 F25' 81.9(5) . . ?
F26' P2 F25' 176.8(7) . . ?
F22 P2 F25' 62.4(5) . . ?
F26 P2 F25' 64.0(5) . . ?
F22' P2 F25' 90.7(6) . . ?
F23 P2 F21' 69.7(6) . . ?
F25 P2 F21' 59.3(5) . . ?
F23' P2 F21' 90.7(7) . . ?
F24' P2 F21' 93.2(8) . . ?
F26' P2 F21' 103.6(7) . . ?
F22 P2 F21' 110.0(6) . . ?
F26 P2 F21' 122.8(6) . . ?
F22' P2 F21' 169.1(6) . . ?
F25' P2 F21' 79.5(7) . . ?
F23 P2 F21 91.6(4) . . ?
F25 P2 F21 91.3(4) . . ?
F23' P2 F21 84.9(6) . . ?
F24' P2 F21 96.8(6) . . ?
F26' P2 F21 38.8(6) . . ?
F22 P2 F21 90.1(4) . . ?
F26 P2 F21 87.2(4) . . ?
F22' P2 F21 48.2(5) . . ?
F25' P2 F21 138.0(5) . . ?
F21' P2 F21 142.1(6) . . ?
F23 P2 F24 89.5(4) . . ?
F25 P2 F24 90.5(5) . . ?
F23' P2 F24 95.4(6) . . ?
F24' P2 F24 82.7(6) . . ?
F26' P2 F24 143.4(6) . . ?
F22 P2 F24 88.7(4) . . ?
F26 P2 F24 91.0(5) . . ?
F22' P2 F24 129.6(5) . . ?
F25' P2 F24 39.8(5) . . ?
F21' P2 F24 40.0(5) . . ?
F21 P2 F24 177.8(5) . . ?
F14 P1 F14' 156.1(5) . . ?
F14 P1 F11 85.8(4) . . ?
F14' P1 F11 89.9(5) . . ?
F14 P1 F15' 106.4(5) . . ?
F14' P1 F15' 95.6(5) . . ?
F11 P1 F15' 78.2(5) . . ?
F14 P1 F12 94.8(4) . . ?
F14' P1 F12 89.9(5) . . ?
F11 P1 F12 178.8(3) . . ?
F15' P1 F12 100.6(5) . . ?
F14 P1 F13 90.7(4) . . ?
F14' P1 F13 112.9(4) . . ?
F11 P1 F13 90.6(4) . . ?
F15' P1 F13 21.1(4) . . ?
F12 P1 F13 88.3(4) . . ?
F14 P1 F16 101.5(5) . . ?
F14' P1 F16 54.7(5) . . ?
F11 P1 F16 82.7(5) . . ?
F15' P1 F16 144.7(5) . . ?
F12 P1 F16 98.2(5) . . ?
F13 P1 F16 165.6(5) . . ?
F14 P1 F16' 25.6(4) . . ?
F14' P1 F16' 176.6(6) . . ?
F11 P1 F16' 93.3(4) . . ?
F15' P1 F16' 84.1(5) . . ?
F12 P1 F16' 86.8(5) . . ?
F13 P1 F16' 66.1(4) . . ?
F16 P1 F16' 126.8(5) . . ?
F14 P1 F13' 62.6(4) . . ?
F14' P1 F13' 94.0(5) . . ?
F11 P1 F13' 90.2(4) . . ?
F15' P1 F13' 164.9(5) . . ?
F12 P1 F13' 91.0(4) . . ?
F13 P1 F13' 153.1(4) . . ?
F16 P1 F13' 40.3(4) . . ?
F16' P1 F13' 87.0(4) . . ?
F14 P1 F15 170.2(5) . . ?
F14' P1 F15 30.4(4) . . ?
F11 P1 F15 87.0(4) . . ?
F15' P1 F15 65.4(4) . . ?
F12 P1 F15 92.2(4) . . ?
F13 P1 F15 82.7(4) . . ?
F16 P1 F15 84.3(4) . . ?
F16' P1 F15 148.8(4) . . ?
F13' P1 F15 124.2(4) . . ?
F35' P3 F33 125.7(6) . . ?
F35' P3 F36 27.5(6) . . ?
F33 P3 F36 115.5(6) . . ?
F35' P3 F35 109.5(6) . . ?
F33 P3 F35 104.2(7) . . ?
F36 P3 F35 90.4(6) . . ?
F35' P3 F31 70.0(5) . . ?
F33 P3 F31 156.6(5) . . ?
F36 P3 F31 86.2(5) . . ?
F35 P3 F31 83.1(7) . . ?
F35' P3 F34 63.7(6) . . ?
F33 P3 F34 89.8(7) . . ?
F36 P3 F34 87.0(7) . . ?
F35 P3 F34 165.5(8) . . ?
F31 P3 F34 82.5(8) . . ?
F35' P3 F32 152.2(6) . . ?
F33 P3 F32 68.8(6) . . ?
F36 P3 F32 174.9(8) . . ?
F35 P3 F32 85.9(8) . . ?
F31 P3 F32 89.9(5) . . ?
F34 P3 F32 95.7(8) . . ?
F35' P3 F31' 87.2(5) . . ?
F33 P3 F31' 147.0(5) . . ?
F36 P3 F31' 93.3(6) . . ?
F35 P3 F31' 57.6(6) . . ?
F31 P3 F31' 26.5(6) . . ?
F34 P3 F31' 108.3(7) . . ?
F32 P3 F31' 81.8(6) . . ?
F35' P3 F33' 90.6(5) . . ?
F33 P3 F33' 35.5(5) . . ?
F36 P3 F33' 81.8(6) . . ?
F35 P3 F33' 117.1(7) . . ?
F31 P3 F33' 156.4(6) . . ?
F34 P3 F33' 76.6(7) . . ?
F32 P3 F33' 103.0(6) . . ?
F31' P3 F33' 173.0(4) . . ?
F35' P3 F36' 91.2(5) . . ?
F33 P3 F36' 90.3(5) . . ?
F36 P3 F36' 118.0(5) . . ?
F35 P3 F36' 138.7(6) . . ?
F31 P3 F36' 70.7(6) . . ?
F34 P3 F36' 35.0(6) . . ?
F32 P3 F36' 63.4(7) . . ?
F31' P3 F36' 89.6(4) . . ?
F33' P3 F36' 97.2(5) . . ?
F35' P3 F32' 172.4(6) . . ?
F33 P3 F32' 61.8(5) . . ?
F36 P3 F32' 153.9(6) . . ?
F35 P3 F32' 66.8(5) . . ?
F31 P3 F32' 102.6(5) . . ?
F34 P3 F32' 118.2(6) . . ?
F32 P3 F32' 24.9(6) . . ?
F31' P3 F32' 85.2(5) . . ?
F33' P3 F32' 96.9(5) . . ?
F36' P3 F32' 88.0(4) . . ?
F35' P3 F34' 96.0(5) . . ?
F33 P3 F34' 87.3(5) . . ?
F36 P3 F34' 69.4(5) . . ?
F35 P3 F34' 35.9(6) . . ?
F31 P3 F34' 109.7(6) . . ?
F34 P3 F34' 151.9(7) . . ?
F32 P3 F34' 109.1(7) . . ?
F31' P3 F34' 88.5(4) . . ?
F33' P3 F34' 85.0(4) . . ?
F36' P3 F34' 172.5(5) . . ?
F32' P3 F34' 84.6(5) . . ?
F41 P4 F42' 123.8(6) . . ?
F41 P4 F43 103.4(7) . . ?
F42' P4 F43 132.6(6) . . ?
F41 P4 F41' 137.6(7) . . ?
F42' P4 F41' 96.7(5) . . ?
F43 P4 F41' 39.6(6) . . ?
F41 P4 F44 110.9(5) . . ?
F42' P4 F44 78.6(6) . . ?
F43 P4 F44 88.9(7) . . ?
F41' P4 F44 61.3(6) . . ?
F41 P4 F46' 36.5(6) . . ?
F42' P4 F46' 91.2(4) . . ?
F43 P4 F46' 131.5(6) . . ?
F41' P4 F46' 171.1(5) . . ?
F44 P4 F46' 124.8(6) . . ?
F41 P4 F46 90.5(7) . . ?
F42' P4 F46 33.5(5) . . ?
F43 P4 F46 164.1(6) . . ?
F41' P4 F46 129.9(6) . . ?
F44 P4 F46 93.3(7) . . ?
F46' P4 F46 58.4(5) . . ?
F41 P4 F43' 103.6(5) . . ?
F42' P4 F43' 92.2(5) . . ?
F43 P4 F43' 71.4(5) . . ?
F41' P4 F43' 85.2(5) . . ?
F44 P4 F43' 143.5(5) . . ?
F46' P4 F43' 90.3(4) . . ?
F46 P4 F43' 98.1(6) . . ?
F41 P4 F42 82.8(5) . . ?
F42' P4 F42 94.2(6) . . ?
F43 P4 F42 87.5(7) . . ?
F41' P4 F42 108.6(6) . . ?
F44 P4 F42 166.2(5) . . ?
F46' P4 F42 66.5(5) . . ?
F46 P4 F42 86.6(7) . . ?
F43' P4 F42 23.9(5) . . ?
F41 P4 F45 169.7(7) . . ?
F42' P4 F45 48.4(6) . . ?
F43 P4 F45 84.3(7) . . ?
F41' P4 F45 52.3(6) . . ?
F44 P4 F45 75.6(5) . . ?
F46' P4 F45 133.3(6) . . ?
F46 P4 F45 81.0(6) . . ?
F43' P4 F45 72.2(5) . . ?
F42 P4 F45 90.9(5) . . ?
F41 P4 F45' 73.6(5) . . ?
F42' P4 F45' 90.4(5) . . ?
F43 P4 F45' 107.8(5) . . ?
F41' P4 F45' 96.0(5) . . ?
F44 P4 F45' 38.8(5) . . ?
F46' P4 F45' 88.1(4) . . ?
F46 P4 F45' 83.3(5) . . ?
F43' P4 F45' 176.9(5) . . ?
F42 P4 F45' 154.2(5) . . ?
F45 P4 F45' 110.8(5) . . ?
F41 P4 F44' 54.3(6) . . ?
F42' P4 F44' 177.5(5) . . ?
F43 P4 F44' 49.5(5) . . ?
F41' P4 F44' 84.9(5) . . ?
F44 P4 F44' 100.5(6) . . ?
F46' P4 F44' 87.4(4) . . ?
F46 P4 F44' 144.7(5) . . ?
F43' P4 F44' 89.9(5) . . ?
F42 P4 F44' 87.2(6) . . ?
F45 P4 F44' 133.8(6) . . ?
F45' P4 F44' 87.5(5) . . ?

_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              22.50
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    0.626
_refine_diff_density_min   -0.706
_refine_diff_density_rms    0.083

################################################

data_complex_2

_database_code_CSD	190868


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C60 H61 B4 F16 N24 O0.50 S4 Zn4'
_chemical_formula_weight          1918.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'  'C'   0.0033   0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H'  'H'   0.0000   0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'B'  'B'   0.0013   0.0007
'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'
'F'  'F'   0.0171   0.0103
'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'
'Zn'  'Zn'   0.2839   1.4301
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'  'O'   0.0106   0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           'Triclinic'
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                    13.448(5)
_cell_length_b                    14.955(5)
_cell_length_c                    21.554(7)
_cell_angle_alpha                 87.124(6)
_cell_angle_beta                  80.677(6)
_cell_angle_gamma                 71.389(6)
_cell_volume                      4054(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     3612
_cell_measurement_theta_min       2.31
_cell_measurement_theta_max       43.14

_exptl_crystal_description        block
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.50
_exptl_crystal_size_mid           0.40
_exptl_crystal_size_min           0.40
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.526
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1882
_exptl_absorpt_coefficient_mu     1.363
_exptl_absorpt_correction_type   'empirical'
_exptl_absorpt_correction_T_min  0.5178
_exptl_absorpt_correction_T_max  0.6802
_exptl_absorpt_process_details    sadabs

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number             16644
_diffrn_reflns_av_R_equivalents   0.0764
_diffrn_reflns_av_sigmaI/netI     0.2435
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          1.62
_diffrn_reflns_theta_max          22.50
_reflns_number_total              10518
_reflns_number_gt                 3414
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection      'Bruker SMART'
_computing_cell_refinement      'Bruker SMART'
_computing_data_reduction       'Bruker SAINT'
_computing_structure_solution   'Bruker SHELXTL'
_computing_structure_refinement 'Bruker SHELXTL'
_computing_molecular_graphics   'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'


_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.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
; calc
[0.00000+1.00000exp(1.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0000P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          10518
_refine_ls_number_parameters      1347
_refine_ls_number_restraints      947
_refine_ls_R_factor_all           0.1702
_refine_ls_R_factor_gt            0.0794
_refine_ls_wR_factor_ref          0.1537
_refine_ls_wR_factor_gt           0.1399
_refine_ls_goodness_of_fit_ref    1.002
_refine_ls_restrained_S_all       0.998
_refine_ls_shift/su_max           0.121
_refine_ls_shift/su_mean          0.006

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
Zn1 Zn 0.73550(5) 0.77906(5) 0.19117(3) 0.0721(3) Uani 1 1 d . A .
Zn2 Zn 0.86989(5) 0.86749(5) 0.36337(3) 0.0663(3) Uani 1 1 d . A .
Zn3 Zn 0.78614(5) 1.18407(5) 0.28412(3) 0.0756(3) Uani 1 1 d . . .
Zn4 Zn 0.68473(6) 1.08169(6) 0.10286(3) 0.0979(4) Uani 1 1 d . . .
S1 S 0.77233(13) 1.11177(12) 0.18721(7) 0.0886(7) Uani 1 1 d D A .
S2 S 0.65344(14) 0.92822(13) 0.13654(8) 0.0929(8) Uani 1 1 d . A .
S3 S 0.82654(12) 0.84472(12) 0.25912(8) 0.0820(7) Uani 1 1 d . . .
S4 S 0.81037(11) 1.04449(11) 0.35724(7) 0.0683(6) Uani 1 1 d . A .
N11 N 0.8797(3) 1.2384(4) 0.3371(2) 0.078(2) Uani 0.6048(13) 1 d PDU A 1
C1 C 0.8422(4) 1.2972(4) 0.3870(3) 0.078(3) Uani 0.6048(13) 1 d PDU A 1
H1A H 0.7696 1.3198 0.4013 0.093 Uiso 0.6048(13) 1 calc PR A 1
C2 C 0.9125(3) 1.3238(5) 0.4169(3) 0.083(3) Uani 0.6048(13) 1 d PDU A 1
H2A H 0.8879 1.3606 0.4531 0.099 Uiso 0.6048(13) 1 calc PR A 1
C3 C 1.0188(4) 1.2953(4) 0.3925(3) 0.085(3) Uani 0.6048(13) 1 d PDU A 1
H3A H 1.0651 1.3184 0.4095 0.102 Uiso 0.6048(13) 1 calc PR A 1
C4 C 1.0567(4) 1.2326(4) 0.3430(3) 0.084(3) Uani 0.6048(13) 1 d PDU A 1
H4A H 1.1289 1.2113 0.3274 0.101 Uiso 0.6048(13) 1 calc PR A 1
C5 C 0.9861(4) 1.2019(5) 0.3169(3) 0.077(2) Uani 0.6048(13) 1 d PDU A 1
C6 C 1.0235(7) 1.1381(7) 0.2621(4) 0.072(3) Uani 0.6048(13) 1 d PU A 1
C7 C 1.1353(6) 1.1042(7) 0.2383(4) 0.097(4) Uani 0.6048(13) 1 d PU A 1
H7A H 1.1473 1.0637 0.2028 0.145 Uiso 0.6048(13) 1 calc PR A 1
H7B H 1.1731 1.0695 0.2706 0.145 Uiso 0.6048(13) 1 calc PR A 1
H7C H 1.1602 1.1567 0.2255 0.145 Uiso 0.6048(13) 1 calc PR A 1
N12 N 0.9506(5) 1.1184(5) 0.2399(3) 0.061(2) Uani 0.6048(13) 1 d PU A 1
N13 N 0.9724(5) 1.0620(5) 0.1896(3) 0.068(2) Uani 0.6048(13) 1 d PU A 1
H13C H 1.0380 1.0325 0.1760 0.082 Uiso 0.6048(13) 1 calc PR A 1
C8 C 0.8986(4) 1.0483(6) 0.1590(4) 0.061(3) Uani 0.6048(13) 1 d PDU A 1
N14 N 0.9277(5) 0.9942(5) 0.1115(3) 0.055(2) Uani 0.6048(13) 1 d PU A 1
N15 N 0.8505(5) 0.9920(5) 0.0781(3) 0.055(2) Uani 0.6048(13) 1 d PU A 1
C9 C 0.8769(7) 0.9399(6) 0.0289(4) 0.067(3) Uani 0.6048(13) 1 d PU A 1
C10 C 0.9871(7) 0.8715(6) 0.0122(4) 0.100(4) Uani 0.6048(13) 1 d PU A 1
H10A H 1.0302 0.8765 0.0425 0.150 Uiso 0.6048(13) 1 calc PR A 1
H10B H 1.0179 0.8860 -0.0288 0.150 Uiso 0.6048(13) 1 calc PR A 1
H10C H 0.9835 0.8084 0.0124 0.150 Uiso 0.6048(13) 1 calc PR A 1
C11 C 0.7846(4) 0.9529(4) -0.0054(3) 0.080(3) Uani 0.6048(13) 1 d PDU A 1
C12 C 0.7833(4) 0.8957(5) -0.0541(3) 0.114(4) Uani 0.6048(13) 1 d PDU A 1
H12A H 0.8424 0.8436 -0.0660 0.136 Uiso 0.6048(13) 1 calc PR A 1
C13 C 0.6959(4) 0.9144(4) -0.0855(3) 0.106(3) Uani 0.6048(13) 1 d PDU A 1
H13A H 0.6953 0.8762 -0.1181 0.127 Uiso 0.6048(13) 1 calc PR A 1
C14 C 0.6098(5) 0.9930(4) -0.0656(3) 0.098(3) Uani 0.6048(13) 1 d PDU A 1
H14A H 0.5542 1.0117 -0.0889 0.117 Uiso 0.6048(13) 1 calc PR A 1
C15 C 0.6027(4) 1.0444(5) -0.0133(2) 0.079(3) Uani 0.6048(13) 1 d PDU A 1
H15A H 0.5409 1.0916 0.0026 0.094 Uiso 0.6048(13) 1 calc PR A 1
N16 N 0.6915(4) 1.0221(4) 0.0136(2) 0.082(2) Uani 0.6048(13) 1 d PDU A 1
N11' N 0.8625(4) 1.2476(5) 0.3393(3) 0.079(3) Uani 0.3952(13) 1 d PDU A 2
C1' C 0.8024(4) 1.2931(5) 0.3921(3) 0.080(3) Uani 0.3952(13) 1 d PDU A 2
H1'A H 0.7314 1.2981 0.4050 0.096 Uiso 0.3952(13) 1 calc PR A 2
C2' C 0.8608(4) 1.3313(6) 0.4243(3) 0.086(3) Uani 0.3952(13) 1 d PDU A 2
H2'A H 0.8243 1.3646 0.4608 0.103 Uiso 0.3952(13) 1 calc PR A 2
C3' C 0.9669(4) 1.3260(6) 0.4089(3) 0.079(3) Uani 0.3952(13) 1 d PDU A 2
H3'A H 1.0045 1.3461 0.4349 0.095 Uiso 0.3952(13) 1 calc PR A 2
C4' C 1.0092(5) 1.2868(5) 0.3499(3) 0.080(3) Uani 0.3952(13) 1 d PDU A 2
H4'A H 1.0757 1.2909 0.3329 0.096 Uiso 0.3952(13) 1 calc PR A 2
C5' C 0.9638(4) 1.2420(6) 0.3132(3) 0.078(3) Uani 0.3952(13) 1 d PDU A 2
C6' C 1.0037(10) 1.2086(11) 0.2562(6) 0.074(3) Uani 0.3952(13) 1 d PU A 2
C7' C 1.1137(10) 1.2045(12) 0.2241(6) 0.105(6) Uani 0.3952(13) 1 d PU A 2
H7'A H 1.1261 1.1782 0.1827 0.158 Uiso 0.3952(13) 1 calc PR A 2
H7'B H 1.1656 1.1657 0.2482 0.158 Uiso 0.3952(13) 1 calc PR A 2
H7'C H 1.1193 1.2670 0.2209 0.158 Uiso 0.3952(13) 1 calc PR A 2
N12' N 0.9369(8) 1.1847(9) 0.2281(5) 0.075(3) Uani 0.3952(13) 1 d PU A 2
N13' N 0.9621(8) 1.1554(8) 0.1644(5) 0.074(3) Uani 0.3952(13) 1 d PU A 2
H13D H 1.0210 1.1557 0.1419 0.089 Uiso 0.3952(13) 1 calc PR A 2
C8' C 0.8786(6) 1.1222(9) 0.1363(5) 0.079(4) Uani 0.3952(13) 1 d PDU A 2
N14' N 0.9165(8) 1.1268(9) 0.0772(5) 0.081(4) Uani 0.3952(13) 1 d PU A 2
N15' N 0.8466(8) 1.1039(9) 0.0501(4) 0.083(4) Uani 0.3952(13) 1 d PDU A 2
C9' C 0.8599(6) 1.0934(8) -0.0087(4) 0.092(4) Uani 0.3952(13) 1 d PDU A 2
C10' C 0.9391(6) 1.1130(8) -0.0563(4) 0.124(4) Uani 0.3952(13) 1 d PDU A 2
H10D H 0.9086 1.1354 -0.0937 0.186 Uiso 0.3952(13) 1 calc PR A 2
H10E H 0.9979 1.0563 -0.0658 0.186 Uiso 0.3952(13) 1 calc PR A 2
H10F H 0.9636 1.1602 -0.0411 0.186 Uiso 0.3952(13) 1 calc PR A 2
C11' C 0.7795(4) 1.0704(7) -0.0410(2) 0.094(4) Uani 0.3952(13) 1 d PDU A 2
C12' C 0.8191(4) 1.0718(6) -0.1058(3) 0.078(3) Uani 0.3952(13) 1 d PDU A 2
H12B H 0.8765 1.0868 -0.1287 0.094 Uiso 0.3952(13) 1 calc PR A 2
C13' C 0.7375(4) 1.0415(6) -0.1220(3) 0.134(5) Uani 0.3952(13) 1 d PDU A 2
H13B H 0.7564 1.0232 -0.1640 0.161 Uiso 0.3952(13) 1 calc PR A 2
C14' C 0.6390(4) 1.0280(6) -0.1002(3) 0.108(4) Uani 0.3952(13) 1 d PDU A 2
H14B H 0.5942 1.0065 -0.1198 0.130 Uiso 0.3952(13) 1 calc PR A 2
C15' C 0.6317(5) 1.0579(7) -0.0391(2) 0.094(3) Uani 0.3952(13) 1 d PDU A 2
H15B H 0.5611 1.0748 -0.0200 0.112 Uiso 0.3952(13) 1 calc PR A 2
N16' N 0.6921(4) 1.0711(7) 0.0029(2) 0.087(3) Uani 0.3952(13) 1 d PDU A 2
N21 N 0.6225(4) 1.2208(5) 0.0857(2) 0.137(3) Uani 1 1 d . A .
C16 C 0.6631(6) 1.2703(6) 0.0479(3) 0.156(4) Uani 1 1 d . . .
H16A H 0.7273 1.2379 0.0237 0.187 Uiso 1 1 calc R A .
C17 C 0.6233(6) 1.3744(6) 0.0361(3) 0.174(4) Uani 1 1 d . A .
H17A H 0.6584 1.4047 0.0056 0.209 Uiso 1 1 calc R . .
C18 C 0.5310(6) 1.4208(6) 0.0740(3) 0.143(4) Uani 1 1 d . . .
H18A H 0.5050 1.4864 0.0739 0.172 Uiso 1 1 calc R A .
C19 C 0.4772(5) 1.3695(5) 0.1124(3) 0.119(3) Uani 1 1 d . A .
H19A H 0.4111 1.3991 0.1357 0.143 Uiso 1 1 calc R . .
C20 C 0.5254(5) 1.2696(4) 0.1155(3) 0.091(3) Uani 1 1 d . . .
C21 C 0.4753(4) 1.2156(5) 0.1572(3) 0.092(2) Uani 1 1 d . A .
C22 C 0.3628(5) 1.2593(5) 0.2006(3) 0.154(4) Uani 1 1 d . . .
H22A H 0.3441 1.2101 0.2251 0.231 Uiso 1 1 calc R A .
H22B H 0.3096 1.2882 0.1745 0.231 Uiso 1 1 calc R . .
H22C H 0.3673 1.3060 0.2281 0.231 Uiso 1 1 calc R . .
N22 N 0.5319(3) 1.1224(3) 0.1584(2) 0.0810(19) Uani 1 1 d . A .
N23 N 0.4965(3) 1.0658(4) 0.1983(2) 0.082(2) Uani 1 1 d . . .
H23A H 0.4397 1.0883 0.2249 0.098 Uiso 0.50 1 calc PR A .
C23 C 0.5501(4) 0.9714(4) 0.1975(3) 0.092(2) Uani 1 1 d . A .
N24 N 0.5237(3) 0.9178(4) 0.2437(2) 0.093(2) Uani 1 1 d . . .
H24A H 0.4667 0.9410 0.2701 0.112 Uiso 0.50 1 calc PR A .
N25 N 0.5837(3) 0.8275(3) 0.2505(2) 0.0656(18) Uani 1 1 d . A .
C24 C 0.5612(4) 0.7773(4) 0.2932(2) 0.082(2) Uani 1 1 d . . .
C25 C 0.4544(5) 0.8107(5) 0.3383(3) 0.158(4) Uani 1 1 d . A .
H25A H 0.4157 0.8741 0.3279 0.237 Uiso 1 1 calc R . .
H25B H 0.4678 0.8088 0.3808 0.237 Uiso 1 1 calc R . .
H25C H 0.4133 0.7699 0.3341 0.237 Uiso 1 1 calc R . .
C26 C 0.6416(4) 0.6827(4) 0.2970(3) 0.071(2) Uani 1 1 d . A .
C27 C 0.6264(4) 0.6278(4) 0.3464(3) 0.091(3) Uani 1 1 d . . .
H27A H 0.5660 0.6469 0.3766 0.109 Uiso 1 1 calc R A .
C28 C 0.7046(5) 0.5409(5) 0.3507(3) 0.103(3) Uani 1 1 d . A .
H28A H 0.6964 0.4971 0.3817 0.123 Uiso 1 1 calc R . .
C29 C 0.7950(5) 0.5239(4) 0.3062(3) 0.100(3) Uani 1 1 d . . .
H29A H 0.8516 0.4688 0.3079 0.120 Uiso 1 1 calc R A .
C30 C 0.8008(4) 0.5876(4) 0.2604(3) 0.092(3) Uani 1 1 d . A .
H30A H 0.8612 0.5729 0.2300 0.110 Uiso 1 1 calc R . .
N26 N 0.7273(3) 0.6687(4) 0.25565(19) 0.077(2) Uani 1 1 d . . .
N31 N 0.7257(3) 0.7037(3) 0.11085(18) 0.0687(18) Uani 1 1 d . . .
C31 C 0.6347(4) 0.6977(4) 0.0930(3) 0.086(3) Uani 1 1 d . A .
H31A H 0.5712 0.7214 0.1202 0.104 Uiso 1 1 calc R . .
C32 C 0.6316(6) 0.6590(5) 0.0377(3) 0.138(4) Uani 1 1 d . . .
H32A H 0.5685 0.6586 0.0255 0.166 Uiso 1 1 calc R A .
C33 C 0.7263(5) 0.6215(5) 0.0023(3) 0.125(3) Uani 1 1 d . A .
H33A H 0.7278 0.5916 -0.0348 0.150 Uiso 1 1 calc R . .
C34 C 0.8220(5) 0.6239(4) 0.0164(3) 0.096(3) Uani 1 1 d . . .
H34A H 0.8851 0.5961 -0.0103 0.116 Uiso 1 1 calc R A .
C35 C 0.8222(4) 0.6693(4) 0.0722(2) 0.070(2) Uani 1 1 d . A .
C36 C 0.9155(4) 0.6828(4) 0.0973(3) 0.075(2) Uani 1 1 d . . .
C37 C 1.0288(4) 0.6369(4) 0.0608(2) 0.107(3) Uani 1 1 d . A .
H37A H 1.0798 0.6508 0.0819 0.160 Uiso 1 1 calc R . .
H37B H 1.0330 0.6618 0.0189 0.160 Uiso 1 1 calc R . .
H37C H 1.0437 0.5698 0.0590 0.160 Uiso 1 1 calc R . .
N32 N 0.8962(3) 0.7286(3) 0.14686(18) 0.0674(18) Uani 1 1 d . A .
N33 N 0.9793(3) 0.7390(4) 0.16953(19) 0.083(2) Uani 1 1 d . . .
C38 C 0.9527(4) 0.7878(4) 0.2190(3) 0.074(2) Uani 1 1 d . A .
N34 N 1.0352(3) 0.7965(4) 0.2436(2) 0.098(2) Uani 1 1 d . . .
H34B H 1.0968 0.7843 0.2209 0.118 Uiso 1 1 calc R A .
N35 N 1.0200(3) 0.8252(3) 0.3061(2) 0.0738(19) Uani 1 1 d . A .
C39 C 1.0992(4) 0.8361(5) 0.3285(3) 0.102(3) Uani 1 1 d . . .
C40 C 1.2038(5) 0.8262(7) 0.2917(3) 0.252(5) Uani 1 1 d . A .
H40A H 1.2036 0.8117 0.2489 0.379 Uiso 1 1 calc R . .
H40B H 1.2568 0.7761 0.3089 0.379 Uiso 1 1 calc R . .
H40C H 1.2197 0.8842 0.2933 0.379 Uiso 1 1 calc R . .
C41 C 1.0752(4) 0.8617(4) 0.3965(3) 0.082(3) Uani 1 1 d . A .
C42 C 1.1556(4) 0.8654(5) 0.4327(3) 0.114(3) Uani 1 1 d . . .
H42A H 1.2253 0.8577 0.4141 0.137 Uiso 1 1 calc R A .
C43 C 1.1223(5) 0.8811(4) 0.4971(3) 0.116(3) Uani 1 1 d . A .
H43A H 1.1717 0.8846 0.5218 0.139 Uiso 1 1 calc R . .
C44 C 1.0238(5) 0.8914(4) 0.5249(3) 0.099(3) Uani 1 1 d . . .
H44A H 1.0029 0.9010 0.5680 0.119 Uiso 1 1 calc R A .
C45 C 0.9565(4) 0.8869(4) 0.4866(2) 0.073(2) Uani 1 1 d . A .
H45A H 0.8872 0.8936 0.5054 0.088 Uiso 1 1 calc R . .
N36 N 0.9780(3) 0.8737(3) 0.42452(19) 0.0670(18) Uani 1 1 d . . .
N41 N 0.7036(4) 1.3170(4) 0.2564(2) 0.098(2) Uani 1 1 d . A .
C46 C 0.7331(5) 1.3686(4) 0.2154(3) 0.092(3) Uani 1 1 d . . .
H46A H 0.8031 1.3443 0.1958 0.111 Uiso 1 1 calc R A .
C47 C 0.6784(5) 1.4550(5) 0.1948(3) 0.116(3) Uani 1 1 d . A .
H47A H 0.7108 1.4893 0.1658 0.139 Uiso 1 1 calc R . .
C48 C 0.5712(6) 1.4891(4) 0.2197(3) 0.119(3) Uani 1 1 d . . .
H48A H 0.5279 1.5458 0.2057 0.143 Uiso 1 1 calc R A .
C49 C 0.5291(6) 1.4359(4) 0.2667(3) 0.116(3) Uani 1 1 d . A .
H49A H 0.4590 1.4574 0.2865 0.140 Uiso 1 1 calc R . .
C50 C 0.5991(5) 1.3492(4) 0.2816(3) 0.087(3) Uani 1 1 d . . .
C51 C 0.5593(5) 1.2863(4) 0.3234(3) 0.088(3) Uani 1 1 d . A .
C52 C 0.6769(5) 1.0609(4) 0.3768(3) 0.088(3) Uani 1 1 d . . .
C53 C 0.4414(5) 1.3067(5) 0.3533(3) 0.156(4) Uani 1 1 d . . .
H53A H 0.4338 1.2542 0.3789 0.233 Uiso 1 1 calc R A .
H53B H 0.3983 1.3160 0.3206 0.233 Uiso 1 1 calc R . .
H53C H 0.4190 1.3625 0.3788 0.233 Uiso 1 1 calc R . .
N42 N 0.6299(4) 1.2055(3) 0.3316(2) 0.075(2) Uani 1 1 d . A .
N43 N 0.6011(3) 1.1404(3) 0.3688(2) 0.086(2) Uani 1 1 d . A .
H43B H 0.5365 1.1499 0.3864 0.103 Uiso 0.50 1 calc PR . .
C54 C 0.6833(4) 0.8477(4) 0.4409(2) 0.071(2) Uani 1 1 d . A .
N44 N 0.6418(3) 0.9939(3) 0.4045(2) 0.090(2) Uani 1 1 d . A .
H44B H 0.5754 1.0050 0.4187 0.109 Uiso 0.50 1 calc PR . .
N45 N 0.7113(3) 0.9086(3) 0.41018(19) 0.0712(18) Uani 1 1 d . . .
C55 C 0.5723(5) 0.8539(4) 0.4761(3) 0.118(3) Uani 1 1 d . . .
H55A H 0.5247 0.9167 0.4726 0.177 Uiso 1 1 calc R A .
H55B H 0.5764 0.8389 0.5196 0.177 Uiso 1 1 calc R . .
H55C H 0.5463 0.8099 0.4580 0.177 Uiso 1 1 calc R . .
C56 C 0.7596(5) 0.7555(4) 0.4443(3) 0.092(2) Uani 1 1 d . . .
C57 C 0.7415(5) 0.6850(4) 0.4808(3) 0.129(3) Uani 1 1 d . A .
H57A H 0.6765 0.6953 0.5067 0.154 Uiso 1 1 calc R . .
C58 C 0.8127(6) 0.6035(6) 0.4802(3) 0.155(3) Uani 1 1 d . . .
H58A H 0.7948 0.5556 0.5039 0.187 Uiso 1 1 calc R A .
C59 C 0.9174(6) 0.5818(4) 0.4456(3) 0.120(3) Uani 1 1 d . A .
H59A H 0.9687 0.5232 0.4475 0.144 Uiso 1 1 calc R . .
C60 C 0.9367(5) 0.6573(4) 0.4081(3) 0.103(3) Uani 1 1 d . . .
H60A H 1.0032 0.6491 0.3844 0.123 Uiso 1 1 calc R A .
N46 N 0.8581(4) 0.7418(3) 0.40685(19) 0.0732(19) Uani 1 1 d . A .
B2 B 1.3125(3) 1.0721(2) 0.38310(16) 0.218(4) Uani 1 1 d DU . .
F21 F 1.2653(5) 1.1627(3) 0.3894(4) 0.251(4) Uani 0.649(4) 1 d PDU B 1
F22 F 1.3012(5) 1.0211(4) 0.4341(2) 0.212(4) Uani 0.649(4) 1 d PDU B 1
F23 F 1.4170(3) 1.0550(5) 0.3666(3) 0.217(4) Uani 0.649(4) 1 d PDU B 1
F24 F 1.2863(4) 1.0363(4) 0.3351(2) 0.199(4) Uani 0.649(4) 1 d PDU B 1
F21' F 1.2355(4) 1.0351(5) 0.3831(5) 0.199(5) Uani 0.351(4) 1 d PDU B 2
F22' F 1.2702(8) 1.1502(4) 0.4188(4) 0.191(6) Uani 0.351(4) 1 d PDU B 2
F23' F 1.3410(7) 1.1000(7) 0.3262(3) 0.231(6) Uani 0.351(4) 1 d PDU B 2
F24' F 1.3914(5) 1.0169(7) 0.4092(4) 0.237(7) Uani 0.351(4) 1 d PDU B 2
B3 B 1.0215(3) 1.3749(2) 0.14519(16) 0.241(5) Uani 1 1 d DU . .
F31 F 0.9536(4) 1.4485(4) 0.1210(3) 0.238(4) Uani 0.739(5) 1 d PDU C 1
F32 F 0.9923(5) 1.3756(5) 0.20710(18) 0.225(4) Uani 0.739(5) 1 d PDU C 1
F33 F 1.1206(3) 1.3769(5) 0.1300(3) 0.252(4) Uani 0.739(5) 1 d PDU C 1
F34 F 1.0160(5) 1.2968(3) 0.1219(3) 0.260(4) Uani 0.739(5) 1 d PDU C 1
F31' F 1.0464(7) 1.4502(4) 0.1229(5) 0.259(8) Uani 0.261(5) 1 d PDU C 2
F32' F 0.9770(5) 1.3449(6) 0.1036(3) 0.256(8) Uani 0.261(5) 1 d PDU C 2
F33' F 0.9559(7) 1.3947(10) 0.1989(3) 0.219(8) Uani 0.261(5) 1 d PDU C 2
F34' F 1.1082(5) 1.3054(6) 0.1545(6) 0.254(8) Uani 0.261(5) 1 d PDU C 2
B1 B 1.3422(3) 0.6915(2) 0.14175(19) 0.290(5) Uani 1 1 d DU . .
F11 F 1.3889(3) 0.7077(4) 0.1873(2) 0.356(5) Uani 1 1 d DU D .
F12 F 1.2432(4) 0.7483(5) 0.1458(4) 0.209(4) Uani 0.507(4) 1 d PDU D 1
F13 F 1.3355(6) 0.6048(3) 0.1428(5) 0.330(6) Uani 0.507(4) 1 d PDU D 1
F14 F 1.4022(5) 0.7012(7) 0.0888(3) 0.250(5) Uani 0.507(4) 1 d PDU D 1
F12' F 1.3356(7) 0.7637(4) 0.1031(3) 0.318(6) Uani 0.493(4) 1 d PDU D 2
F13' F 1.2489(4) 0.6874(6) 0.1682(4) 0.246(5) Uani 0.493(4) 1 d PDU D 2
F14' F 1.4056(6) 0.6134(4) 0.1142(4) 0.252(6) Uani 0.493(4) 1 d PDU D 2
B4 B 1.3163(3) 0.5984(2) 0.4292(2) 0.703(5) Uani 1 1 d DU . .
F41 F 1.3320(6) 0.6804(3) 0.4203(6) 0.657(7) Uani 0.489(5) 1 d PDU E 1
F42 F 1.4002(6) 0.5339(6) 0.3990(5) 0.679(8) Uani 0.489(5) 1 d PDU E 1
F43 F 1.2295(4) 0.5965(8) 0.4088(4) 0.756(10) Uani 0.489(5) 1 d PDU E 1
F44 F 1.3108(10) 0.5712(7) 0.4892(3) 0.686(7) Uani 0.489(5) 1 d PDU E 1
F41' F 1.3636(5) 0.6442(5) 0.4592(4) 0.700(8) Uani 0.511(5) 1 d PDU E 2
F42' F 1.3379(9) 0.5096(3) 0.4461(5) 0.662(7) Uani 0.511(5) 1 d PDU E 2
F43' F 1.2119(4) 0.6401(8) 0.4392(7) 0.731(9) Uani 0.511(5) 1 d PDU E 2
F44' F 1.3508(9) 0.6075(8) 0.3684(4) 0.649(7) Uani 0.511(5) 1 d PDU E 2
O1W O 1.4743(14) 0.6491(13) 0.5271(8) 0.172(8) Uiso 0.30 1 d P . .
O2W O 1.152(2) 0.513(2) 0.2535(12) 0.168(11) Uiso 0.20 1 d P . .

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
Zn1 0.0634(4) 0.0799(5) 0.0779(5) -0.0203(4) -0.0181(4) -0.0226(4)
Zn2 0.0581(4) 0.0721(5) 0.0719(5) -0.0067(4) -0.0166(4) -0.0208(4)
Zn3 0.0726(5) 0.0827(5) 0.0799(5) -0.0120(4) -0.0204(4) -0.0303(4)
Zn4 0.0765(5) 0.1339(7) 0.0826(6) -0.0233(5) -0.0289(4) -0.0208(5)
S1 0.0981(11) 0.1051(13) 0.0788(12) -0.0178(10) -0.0337(10) -0.0422(10)
S2 0.0992(13) 0.0825(13) 0.0888(13) -0.0178(11) -0.0284(11) -0.0076(11)
S3 0.0598(9) 0.0989(13) 0.0909(12) -0.0330(10) -0.0261(9) -0.0182(9)
S4 0.0594(9) 0.0738(11) 0.0805(11) -0.0094(9) -0.0213(8) -0.0269(8)
N11 0.106(4) 0.072(4) 0.072(4) -0.008(3) -0.032(3) -0.041(3)
C1 0.102(4) 0.072(4) 0.084(4) -0.016(4) -0.042(4) -0.046(4)
C2 0.096(4) 0.080(4) 0.100(5) -0.026(4) -0.043(4) -0.051(4)
C3 0.086(4) 0.094(4) 0.102(5) -0.021(4) -0.035(4) -0.052(4)
C4 0.091(4) 0.092(5) 0.088(5) -0.013(4) -0.028(4) -0.046(4)
C5 0.087(4) 0.089(4) 0.077(4) -0.010(4) -0.030(3) -0.046(3)
C6 0.061(4) 0.099(4) 0.067(4) -0.013(4) -0.024(4) -0.032(4)
C7 0.056(5) 0.176(9) 0.079(7) -0.032(6) -0.014(5) -0.059(6)
N12 0.058(3) 0.078(4) 0.057(4) -0.003(3) -0.023(3) -0.029(3)
N13 0.048(4) 0.085(4) 0.071(4) 0.005(4) -0.019(3) -0.015(4)
C8 0.052(4) 0.068(5) 0.063(4) 0.019(4) -0.039(4) -0.010(4)
N14 0.075(4) 0.062(4) 0.019(3) -0.029(3) -0.014(3) -0.002(4)
N15 0.081(4) 0.050(4) 0.030(4) -0.025(3) -0.004(3) -0.015(4)
C9 0.104(5) 0.060(5) 0.054(5) -0.010(4) -0.003(4) -0.052(4)
C10 0.109(8) 0.081(7) 0.090(7) -0.034(6) 0.062(6) -0.036(6)
C11 0.125(5) 0.102(5) 0.048(5) -0.016(4) -0.002(4) -0.085(4)
C12 0.152(6) 0.141(6) 0.062(5) -0.037(5) 0.014(5) -0.076(5)
C13 0.125(5) 0.166(5) 0.068(5) -0.034(5) -0.026(4) -0.093(4)
C14 0.103(4) 0.167(5) 0.053(4) -0.019(4) -0.011(4) -0.083(4)
C15 0.081(4) 0.147(5) 0.044(4) -0.002(4) -0.006(4) -0.088(4)
N16 0.100(4) 0.126(4) 0.045(4) -0.007(4) 0.004(3) -0.079(3)
N11' 0.106(4) 0.074(4) 0.072(4) -0.008(4) -0.032(4) -0.038(4)
C1' 0.107(5) 0.074(5) 0.081(5) -0.007(5) -0.037(5) -0.047(5)
C2' 0.104(5) 0.079(5) 0.095(5) -0.011(5) -0.034(5) -0.047(5)
C3' 0.083(5) 0.088(5) 0.094(5) -0.027(5) -0.031(5) -0.052(5)
C4' 0.085(5) 0.092(5) 0.085(5) -0.016(5) -0.034(4) -0.047(4)
C5' 0.090(4) 0.085(4) 0.079(4) -0.007(4) -0.031(4) -0.044(4)
C6' 0.069(5) 0.101(5) 0.075(5) -0.006(5) -0.033(5) -0.045(5)
C7' 0.062(8) 0.160(12) 0.108(10) -0.025(10) -0.038(8) -0.040(9)
N12' 0.063(4) 0.103(5) 0.069(5) -0.005(5) -0.029(4) -0.032(4)
N13' 0.049(4) 0.103(5) 0.073(5) 0.009(5) -0.016(4) -0.027(4)
C8' 0.060(5) 0.112(6) 0.065(6) 0.000(6) -0.025(5) -0.019(5)
N14' 0.066(5) 0.132(7) 0.053(6) -0.010(6) -0.019(5) -0.038(5)
N15' 0.074(6) 0.130(7) 0.052(6) -0.003(6) -0.010(5) -0.041(6)
C9' 0.093(6) 0.128(7) 0.065(6) -0.005(6) -0.019(6) -0.044(6)
C10' 0.117(6) 0.130(6) 0.119(6) -0.002(5) 0.002(5) -0.041(5)
C11' 0.102(6) 0.119(6) 0.066(6) 0.008(6) -0.023(5) -0.040(6)
C12' 0.086(5) 0.094(5) 0.048(5) -0.013(4) -0.036(4) -0.005(4)
C13' 0.156(7) 0.144(7) 0.071(7) -0.021(7) 0.002(7) -0.011(7)
C14' 0.121(5) 0.164(6) 0.065(5) -0.015(5) -0.033(5) -0.069(5)
C15' 0.100(5) 0.148(5) 0.061(5) -0.009(5) -0.003(5) -0.081(5)
N16' 0.095(5) 0.135(5) 0.055(5) 0.000(5) -0.008(4) -0.071(5)
N21 0.107(4) 0.252(6) 0.088(4) -0.015(4) 0.024(3) -0.125(4)
C16 0.112(6) 0.179(9) 0.168(7) 0.033(7) -0.065(5) -0.019(6)
C17 0.250(8) 0.240(9) 0.084(6) 0.064(6) -0.050(6) -0.147(7)
C18 0.227(7) 0.179(7) 0.077(5) 0.013(5) -0.073(5) -0.116(6)
C19 0.129(5) 0.143(6) 0.119(6) -0.002(5) -0.057(4) -0.071(5)
C20 0.112(5) 0.074(5) 0.097(5) -0.013(4) -0.051(4) -0.027(4)
C21 0.120(4) 0.126(5) 0.068(4) 0.011(4) -0.055(3) -0.076(4)
C22 0.087(5) 0.093(6) 0.249(9) -0.025(6) 0.013(6) 0.003(5)
N22 0.095(3) 0.062(3) 0.104(4) -0.011(3) -0.041(3) -0.034(3)
N23 0.045(3) 0.131(4) 0.074(3) -0.013(3) -0.013(3) -0.032(3)
C23 0.074(4) 0.060(4) 0.129(5) -0.050(4) -0.068(3) 0.032(3)
N24 0.084(3) 0.127(4) 0.091(4) 0.014(3) -0.030(3) -0.059(3)
N25 0.055(3) 0.051(3) 0.089(3) -0.014(3) -0.024(3) -0.006(2)
C24 0.097(4) 0.147(5) 0.035(4) 0.014(4) 0.002(3) -0.093(3)
C25 0.134(7) 0.149(7) 0.167(7) 0.034(6) 0.014(6) -0.035(6)
C26 0.073(3) 0.047(4) 0.110(5) 0.014(3) -0.056(3) -0.023(3)
C27 0.105(4) 0.108(5) 0.076(5) -0.005(4) -0.020(4) -0.054(4)
C28 0.135(5) 0.110(5) 0.089(5) 0.010(4) -0.034(4) -0.069(4)
C29 0.107(5) 0.081(5) 0.118(5) 0.015(4) -0.042(4) -0.029(4)
C30 0.072(4) 0.090(5) 0.113(5) -0.018(4) -0.033(4) -0.014(4)
N26 0.044(3) 0.144(4) 0.058(3) -0.017(3) 0.003(2) -0.052(3)
N31 0.086(3) 0.052(3) 0.064(3) -0.005(3) -0.013(3) -0.014(3)
C31 0.062(4) 0.088(5) 0.118(5) 0.000(4) -0.028(4) -0.029(3)
C32 0.138(6) 0.172(7) 0.121(6) -0.053(5) -0.046(5) -0.053(5)
C33 0.172(5) 0.132(5) 0.122(5) -0.034(4) -0.066(4) -0.093(4)
C34 0.121(5) 0.105(5) 0.069(4) -0.034(4) 0.001(4) -0.045(4)
C35 0.076(4) 0.072(4) 0.061(4) -0.011(3) 0.001(3) -0.026(3)
C36 0.064(4) 0.079(4) 0.079(4) -0.012(4) -0.023(3) -0.011(3)
C37 0.089(5) 0.125(6) 0.099(5) -0.050(4) 0.011(4) -0.030(4)
N32 0.084(3) 0.070(3) 0.047(3) -0.031(2) -0.007(3) -0.019(3)
N33 0.053(3) 0.139(4) 0.065(3) -0.045(3) -0.013(2) -0.034(3)
C38 0.060(4) 0.085(5) 0.080(4) -0.015(4) -0.026(3) -0.018(3)
N34 0.060(3) 0.177(5) 0.074(4) -0.038(3) -0.011(3) -0.053(3)
N35 0.040(2) 0.098(4) 0.093(4) -0.008(3) -0.027(2) -0.026(2)
C39 0.049(4) 0.179(7) 0.069(4) -0.057(4) 0.013(3) -0.025(4)
C40 0.113(5) 0.555(12) 0.147(6) -0.193(7) 0.028(5) -0.181(6)
C41 0.061(4) 0.101(5) 0.091(5) -0.022(4) -0.021(3) -0.026(3)
C42 0.058(4) 0.121(6) 0.168(6) -0.025(5) -0.056(4) -0.012(4)
C43 0.191(6) 0.074(5) 0.092(5) -0.034(4) -0.089(4) -0.018(5)
C44 0.096(5) 0.106(6) 0.082(5) -0.014(4) -0.001(4) -0.018(5)
C45 0.089(4) 0.071(4) 0.072(4) -0.006(4) -0.025(3) -0.036(3)
N36 0.063(3) 0.092(4) 0.057(3) -0.009(3) -0.027(2) -0.029(3)
N41 0.108(4) 0.121(4) 0.079(4) -0.020(3) 0.026(3) -0.072(3)
C46 0.092(5) 0.080(5) 0.103(5) -0.001(4) -0.022(4) -0.023(4)
C47 0.125(5) 0.129(6) 0.107(6) 0.007(5) -0.019(5) -0.061(5)
C48 0.208(6) 0.050(4) 0.113(5) 0.023(4) -0.099(5) -0.026(5)
C49 0.142(6) 0.067(5) 0.132(6) 0.005(5) -0.033(5) -0.018(5)
C50 0.167(5) 0.052(4) 0.071(4) 0.033(3) -0.069(4) -0.054(4)
C51 0.093(5) 0.064(5) 0.092(5) -0.001(4) -0.006(4) -0.008(4)
C52 0.124(5) 0.051(4) 0.086(5) 0.011(4) 0.000(4) -0.032(4)
C53 0.101(6) 0.111(6) 0.203(8) 0.032(6) 0.032(6) 0.008(5)
N42 0.088(3) 0.047(3) 0.081(3) -0.003(3) -0.017(3) -0.005(3)
N43 0.065(3) 0.062(3) 0.120(4) 0.024(3) -0.011(3) -0.012(3)
C54 0.052(3) 0.064(4) 0.084(4) -0.025(3) -0.026(3) 0.011(3)
N44 0.059(3) 0.057(3) 0.131(4) 0.015(3) -0.021(3) 0.015(3)
N45 0.104(3) 0.064(3) 0.065(3) 0.014(3) -0.011(3) -0.056(3)
C55 0.131(5) 0.092(5) 0.141(6) -0.016(5) -0.036(5) -0.040(4)
C56 0.160(5) 0.102(4) 0.060(4) 0.015(4) -0.027(4) -0.104(3)
C57 0.097(5) 0.081(5) 0.187(7) -0.058(5) -0.035(5) 0.016(5)
C58 0.204(6) 0.263(7) 0.064(5) -0.031(5) 0.032(5) -0.184(5)
C59 0.219(7) 0.026(4) 0.137(6) 0.010(4) -0.095(5) -0.036(4)
C60 0.073(4) 0.099(5) 0.137(6) -0.025(5) -0.033(4) -0.016(4)
N46 0.092(3) 0.070(3) 0.064(3) 0.001(3) -0.032(3) -0.024(3)
B2 0.116(6) 0.260(7) 0.287(7) -0.091(7) -0.005(6) -0.071(6)
F21 0.142(5) 0.244(7) 0.364(8) -0.129(7) -0.056(6) -0.028(6)
F22 0.132(5) 0.266(7) 0.234(7) -0.067(6) 0.037(5) -0.082(5)
F23 0.071(4) 0.291(7) 0.313(7) -0.096(6) 0.050(5) -0.114(4)
F24 0.142(5) 0.210(6) 0.280(7) -0.066(6) -0.051(5) -0.083(5)
F21' 0.142(7) 0.239(9) 0.266(10) -0.069(9) 0.008(8) -0.142(6)
F22' 0.140(9) 0.200(10) 0.231(10) -0.125(8) -0.050(8) -0.023(8)
F23' 0.100(7) 0.304(10) 0.298(10) -0.065(9) 0.021(8) -0.091(8)
F24' 0.139(9) 0.255(11) 0.317(11) -0.061(10) 0.012(10) -0.073(9)
B3 0.193(7) 0.362(7) 0.195(7) 0.009(7) 0.005(6) -0.142(6)
F31 0.249(6) 0.309(7) 0.202(6) 0.026(6) -0.051(5) -0.150(6)
F32 0.194(6) 0.353(8) 0.130(5) -0.010(6) 0.030(5) -0.111(6)
F33 0.150(5) 0.457(9) 0.172(5) 0.065(6) 0.002(5) -0.150(5)
F34 0.240(7) 0.302(8) 0.236(7) -0.054(7) -0.015(6) -0.085(6)
F31' 0.212(11) 0.363(12) 0.220(11) 0.025(11) -0.006(11) -0.131(11)
F32' 0.239(11) 0.336(12) 0.206(11) -0.001(11) -0.008(11) -0.121(11)
F33' 0.192(12) 0.344(14) 0.152(12) -0.049(12) -0.006(11) -0.132(12)
F34' 0.196(11) 0.359(12) 0.221(11) -0.023(11) -0.014(11) -0.113(11)
B1 0.182(7) 0.312(8) 0.299(8) -0.066(7) 0.017(7) 0.011(7)
F11 0.219(6) 0.441(10) 0.341(8) -0.109(7) -0.057(6) 0.010(7)
F12 0.074(5) 0.257(8) 0.295(8) -0.049(8) 0.049(6) -0.083(5)
F13 0.230(9) 0.254(9) 0.362(10) -0.096(9) 0.085(8) 0.075(8)
F14 0.127(7) 0.317(10) 0.268(9) -0.091(8) 0.007(7) -0.022(8)
F12' 0.178(9) 0.336(11) 0.306(10) 0.013(9) 0.005(8) 0.081(9)
F13' 0.104(6) 0.289(9) 0.348(9) -0.143(8) 0.056(7) -0.087(6)
F14' 0.186(8) 0.231(9) 0.216(8) -0.062(7) 0.057(7) 0.069(8)
B4 0.482(8) 0.239(8) 1.062(8) 0.135(8) 0.441(8) 0.049(8)
F41 0.441(11) 0.192(9) 1.059(12) 0.176(10) 0.448(10) -0.012(9)
F42 0.493(11) 0.210(10) 1.024(12) 0.113(11) 0.477(11) 0.014(10)
F43 0.506(14) 0.339(14) 1.062(15) 0.168(14) 0.409(13) 0.087(13)
F44 0.484(11) 0.169(9) 1.087(12) 0.178(10) 0.477(10) 0.023(9)
F41' 0.476(11) 0.224(10) 1.103(13) 0.162(11) 0.445(11) 0.002(10)
F42' 0.485(11) 0.133(8) 1.061(12) 0.143(10) 0.474(11) 0.018(9)
F43' 0.477(13) 0.289(13) 1.048(15) 0.131(13) 0.416(13) 0.128(12)
F44' 0.418(10) 0.198(10) 1.020(12) 0.111(11) 0.478(10) 0.030(9)

_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
Zn1 N26 2.122(5) . ?
Zn1 N32 2.125(4) . ?
Zn1 N25 2.152(4) . ?
Zn1 N31 2.156(5) . ?
Zn1 S3 2.470(2) . ?
Zn1 S2 2.4834(19) . ?
Zn2 N46 2.099(5) . ?
Zn2 N35 2.111(4) . ?
Zn2 N45 2.115(4) . ?
Zn2 N36 2.140(5) . ?
Zn2 S3 2.476(2) . ?
Zn2 S4 2.5124(19) . ?
Zn3 N41 2.056(5) . ?
Zn3 N42 2.114(5) . ?
Zn3 N11' 2.123(7) . ?
Zn3 N11 2.181(6) . ?
Zn3 N12' 2.188(11) . ?
Zn3 N12 2.189(6) . ?
Zn3 S1 2.459(2) . ?
Zn3 S4 2.5198(18) . ?
Zn4 N21 2.019(6) . ?
Zn4 N22 2.123(4) . ?
Zn4 N16 2.137(6) . ?
Zn4 N16' 2.152(5) . ?
Zn4 N15 2.198(6) . ?
Zn4 N15' 2.401(11) . ?
Zn4 S1 2.451(2) . ?
Zn4 S2 2.514(2) . ?
S1 C8 1.687(5) . ?
S1 C8' 1.700(8) . ?
S2 C23 1.731(5) . ?
S3 C38 1.740(5) . ?
S4 C52 1.715(7) . ?
N11 C1 1.350(6) . ?
N11 C5 1.363(6) . ?
C1 C2 1.389(7) . ?
C2 C3 1.374(6) . ?
C3 C4 1.377(7) . ?
C4 C5 1.381(7) . ?
C5 C6 1.473(10) . ?
C6 N12 1.276(12) . ?
C6 C7 1.439(10) . ?
N12 N13 1.343(9) . ?
N13 C8 1.349(11) . ?
C8 N14 1.267(9) . ?
N14 N15 1.366(10) . ?
N15 C9 1.281(10) . ?
C9 C11 1.503(11) . ?
C9 C10 1.506(11) . ?
C11 N16 1.363(6) . ?
C11 C12 1.391(7) . ?
C12 C13 1.396(7) . ?
C13 C14 1.388(6) . ?
C14 C15 1.369(7) . ?
C15 N16 1.350(6) . ?
N11' C1' 1.357(7) . ?
N11' C5' 1.364(7) . ?
C1' C2' 1.388(8) . ?
C2' C3' 1.389(7) . ?
C3' C4' 1.384(7) . ?
C4' C5' 1.385(8) . ?
C5' C6' 1.312(15) . ?
C6' N12' 1.31(2) . ?
C6' C7' 1.513(18) . ?
N12' N13' 1.415(15) . ?
N13' C8' 1.575(16) . ?
C8' N14' 1.301(13) . ?
N14' N15' 1.322(17) . ?
N15' C9' 1.261(12) . ?
C9' C10' 1.446(8) . ?
C9' C11' 1.509(13) . ?
C11' N16' 1.383(6) . ?
C11' C12' 1.413(6) . ?
C11' C13' 2.026(10) . ?
C12' C13' 1.411(8) . ?
C13' C14' 1.406(7) . ?
C14' C15' 1.390(7) . ?
C15' N16' 1.370(7) . ?
N21 C16 1.251(10) . ?
N21 C20 1.348(7) . ?
C16 C17 1.498(11) . ?
C17 C18 1.367(9) . ?
C18 C19 1.377(10) . ?
C19 C20 1.430(9) . ?
C20 C21 1.412(9) . ?
C21 N22 1.359(7) . ?
C21 C22 1.600(7) . ?
N22 N23 1.318(6) . ?
N23 C23 1.365(7) . ?
C23 N24 1.321(7) . ?
N24 N25 1.349(6) . ?
N25 C24 1.220(7) . ?
C24 C26 1.489(7) . ?
C24 C25 1.547(7) . ?
C26 N26 1.303(6) . ?
C26 C27 1.340(8) . ?
C27 C28 1.397(8) . ?
C28 C29 1.382(8) . ?
C29 C30 1.349(8) . ?
C30 N26 1.309(7) . ?
N31 C31 1.371(7) . ?
N31 C35 1.382(6) . ?
C31 C32 1.363(9) . ?
C32 C33 1.338(8) . ?
C33 C34 1.381(9) . ?
C34 C35 1.411(8) . ?
C35 C36 1.516(9) . ?
C36 N32 1.244(7) . ?
C36 C37 1.553(7) . ?
N32 N33 1.344(7) . ?
N33 C38 1.259(7) . ?
C38 N34 1.347(8) . ?
N34 N35 1.399(6) . ?
N35 C39 1.296(8) . ?
C39 C40 1.466(8) . ?
C39 C41 1.491(8) . ?
C41 N36 1.308(6) . ?
C41 C42 1.448(9) . ?
C42 C43 1.396(8) . ?
C43 C44 1.327(9) . ?
C44 C45 1.338(9) . ?
C45 N36 1.333(6) . ?
N41 C46 1.244(7) . ?
N41 C50 1.360(7) . ?
C46 C47 1.361(8) . ?
C47 C48 1.391(9) . ?
C48 C49 1.414(9) . ?
C49 C50 1.395(8) . ?
C50 C51 1.437(8) . ?
C51 N42 1.301(6) . ?
C51 C53 1.550(8) . ?
C52 N44 1.316(8) . ?
C52 N43 1.321(6) . ?
N42 N43 1.343(6) . ?
C54 N45 1.220(7) . ?
C54 C56 1.439(7) . ?
C54 C55 1.538(8) . ?
N44 N45 1.333(5) . ?
C56 C57 1.344(9) . ?
C56 N46 1.394(7) . ?
C57 C58 1.287(9) . ?
C58 C59 1.426(9) . ?
C59 C60 1.422(9) . ?
C60 N46 1.367(6) . ?
B2 F21 1.303(5) . ?
B2 F24' 1.307(6) . ?
B2 F23' 1.313(6) . ?
B2 F21' 1.322(6) . ?
B2 F22 1.324(6) . ?
B2 F24 1.333(6) . ?
B2 F23 1.336(5) . ?
B2 F22' 1.343(6) . ?
B3 F33' 1.320(6) . ?
B3 F34 1.321(6) . ?
B3 F32' 1.321(7) . ?
B3 F31' 1.321(7) . ?
B3 F34' 1.327(6) . ?
B3 F32 1.328(5) . ?
B3 F33 1.330(5) . ?
B3 F31 1.331(5) . ?
B1 F14' 1.309(6) . ?
B1 F13' 1.311(6) . ?
B1 F14 1.317(6) . ?
B1 F11 1.318(6) . ?
B1 F12' 1.320(6) . ?
B1 F12 1.322(5) . ?
B1 F13 1.326(6) . ?
B4 F41 1.310(6) . ?
B4 F42' 1.312(5) . ?
B4 F43 1.321(7) . ?
B4 F41' 1.322(7) . ?
B4 F42 1.327(6) . ?
B4 F43' 1.328(6) . ?
B4 F44 1.332(6) . ?
B4 F44' 1.334(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N26 Zn1 N32 101.55(16) . . ?
N26 Zn1 N25 73.19(15) . . ?
N32 Zn1 N25 170.36(17) . . ?
N26 Zn1 N31 94.47(18) . . ?
N32 Zn1 N31 77.31(17) . . ?
N25 Zn1 N31 110.80(17) . . ?
N26 Zn1 S3 92.22(14) . . ?
N32 Zn1 S3 77.80(13) . . ?
N25 Zn1 S3 94.15(13) . . ?
N31 Zn1 S3 155.04(12) . . ?
N26 Zn1 S2 152.34(12) . . ?
N32 Zn1 S2 105.87(12) . . ?
N25 Zn1 S2 80.15(12) . . ?
N31 Zn1 S2 88.06(12) . . ?
S3 Zn1 S2 97.01(7) . . ?
N46 Zn2 N35 103.63(17) . . ?
N46 Zn2 N45 77.51(17) . . ?
N35 Zn2 N45 172.61(18) . . ?
N46 Zn2 N36 89.75(18) . . ?
N35 Zn2 N36 75.80(17) . . ?
N45 Zn2 N36 111.56(17) . . ?
N46 Zn2 S3 99.31(14) . . ?
N35 Zn2 S3 76.90(13) . . ?
N45 Zn2 S3 95.71(13) . . ?
N36 Zn2 S3 152.56(11) . . ?
N46 Zn2 S4 150.94(12) . . ?
N35 Zn2 S4 104.20(14) . . ?
N45 Zn2 S4 75.96(13) . . ?
N36 Zn2 S4 89.09(13) . . ?
S3 Zn2 S4 94.94(6) . . ?
N41 Zn3 N42 76.37(18) . . ?
N41 Zn3 N11' 88.3(3) . . ?
N42 Zn3 N11' 107.30(19) . . ?
N41 Zn3 N11 92.4(2) . . ?
N42 Zn3 N11 112.31(18) . . ?
N11' Zn3 N11 5.83(18) . . ?
N41 Zn3 N12' 94.2(3) . . ?
N42 Zn3 N12' 170.5(3) . . ?
N11' Zn3 N12' 72.4(4) . . ?
N11 Zn3 N12' 68.0(4) . . ?
N41 Zn3 N12 119.2(2) . . ?
N42 Zn3 N12 163.1(2) . . ?
N11' Zn3 N12 81.1(2) . . ?
N11 Zn3 N12 75.5(2) . . ?
N12' Zn3 N12 25.8(4) . . ?
N41 Zn3 S1 92.43(15) . . ?
N42 Zn3 S1 98.83(14) . . ?
N11' Zn3 S1 153.25(15) . . ?
N11 Zn3 S1 148.76(13) . . ?
N12' Zn3 S1 80.9(3) . . ?
N12 Zn3 S1 75.2(2) . . ?
N41 Zn3 S4 152.63(13) . . ?
N42 Zn3 S4 77.79(12) . . ?
N11' Zn3 S4 90.9(2) . . ?
N11 Zn3 S4 89.12(16) . . ?
N12' Zn3 S4 111.6(3) . . ?
N12 Zn3 S4 87.62(19) . . ?
S1 Zn3 S4 100.30(7) . . ?
N21 Zn4 N22 75.23(18) . . ?
N21 Zn4 N16 101.3(2) . . ?
N22 Zn4 N16 114.55(19) . . ?
N21 Zn4 N16' 82.6(3) . . ?
N22 Zn4 N16' 117.3(2) . . ?
N16 Zn4 N16' 20.4(3) . . ?
N21 Zn4 N15 127.7(2) . . ?
N22 Zn4 N15 154.5(2) . . ?
N16 Zn4 N15 75.2(2) . . ?
N16' Zn4 N15 80.4(2) . . ?
N21 Zn4 N15' 83.5(3) . . ?
N22 Zn4 N15' 155.6(3) . . ?
N16 Zn4 N15' 81.0(3) . . ?
N16' Zn4 N15' 70.7(3) . . ?
N15 Zn4 N15' 44.1(3) . . ?
N21 Zn4 S1 92.29(17) . . ?
N22 Zn4 S1 93.63(14) . . ?
N16 Zn4 S1 150.93(13) . . ?
N16' Zn4 S1 145.8(2) . . ?
N15 Zn4 S1 76.18(18) . . ?
N15' Zn4 S1 75.1(2) . . ?
N21 Zn4 S2 148.14(16) . . ?
N22 Zn4 S2 75.69(14) . . ?
N16 Zn4 S2 79.32(18) . . ?
N16' Zn4 S2 99.5(3) . . ?
N15 Zn4 S2 83.6(2) . . ?
N15' Zn4 S2 127.4(3) . . ?
S1 Zn4 S2 102.27(7) . . ?
C8 S1 C8' 39.9(5) . . ?
C8 S1 Zn4 98.9(3) . . ?
C8' S1 Zn4 93.1(4) . . ?
C8 S1 Zn3 104.3(3) . . ?
C8' S1 Zn3 103.1(4) . . ?
Zn4 S1 Zn3 156.66(7) . . ?
C23 S2 Zn1 94.6(2) . . ?
C23 S2 Zn4 98.0(2) . . ?
Zn1 S2 Zn4 140.74(9) . . ?
C38 S3 Zn1 94.0(2) . . ?
C38 S3 Zn2 100.6(2) . . ?
Zn1 S3 Zn2 151.48(8) . . ?
C52 S4 Zn2 96.5(2) . . ?
C52 S4 Zn3 94.4(2) . . ?
Zn2 S4 Zn3 144.82(7) . . ?
C1 N11 C5 120.9(5) . . ?
C1 N11 Zn3 126.5(4) . . ?
C5 N11 Zn3 112.5(4) . . ?
N11 C1 C2 119.7(5) . . ?
C3 C2 C1 119.5(5) . . ?
C2 C3 C4 120.1(6) . . ?
C3 C4 C5 119.2(5) . . ?
N11 C5 C4 120.1(5) . . ?
N11 C5 C6 119.1(6) . . ?
C4 C5 C6 120.5(5) . . ?
N12 C6 C7 125.9(8) . . ?
N12 C6 C5 115.0(7) . . ?
C7 C6 C5 119.2(8) . . ?
C6 N12 N13 121.8(7) . . ?
C6 N12 Zn3 117.9(6) . . ?
N13 N12 Zn3 120.3(5) . . ?
N12 N13 C8 124.5(6) . . ?
N14 C8 N13 119.5(6) . . ?
N14 C8 S1 125.8(6) . . ?
N13 C8 S1 114.6(6) . . ?
C8 N14 N15 116.7(6) . . ?
C9 N15 N14 118.8(7) . . ?
C9 N15 Zn4 119.3(6) . . ?
N14 N15 Zn4 121.9(4) . . ?
N15 C9 C11 111.7(7) . . ?
N15 C9 C10 121.7(8) . . ?
C11 C9 C10 126.5(7) . . ?
N16 C11 C12 115.6(5) . . ?
N16 C11 C9 119.1(5) . . ?
C12 C11 C9 125.2(5) . . ?
C11 C12 C13 122.0(5) . . ?
C14 C13 C12 116.5(5) . . ?
C15 C14 C13 123.3(5) . . ?
N16 C15 C14 115.6(5) . . ?
C15 N16 C11 126.3(5) . . ?
C15 N16 Zn4 119.4(3) . . ?
C11 N16 Zn4 113.5(4) . . ?
C1' N11' C5' 129.6(7) . . ?
C1' N11' Zn3 116.3(4) . . ?
C5' N11' Zn3 113.9(5) . . ?
N11' C1' C2' 111.1(5) . . ?
C1' C2' C3' 128.1(6) . . ?
C4' C3' C2' 111.0(6) . . ?
C3' C4' C5' 127.4(6) . . ?
C6' C5' N11' 121.3(9) . . ?
C6' C5' C4' 126.3(9) . . ?
N11' C5' C4' 111.8(6) . . ?
N12' C6' C5' 113.6(11) . . ?
N12' C6' C7' 122.7(12) . . ?
C5' C6' C7' 123.5(13) . . ?
C6' N12' N13' 121.9(11) . . ?
C6' N12' Zn3 117.7(9) . . ?
N13' N12' Zn3 120.4(9) . . ?
N12' N13' C8' 117.7(9) . . ?
N14' C8' N13' 97.7(9) . . ?
N14' C8' S1 144.3(10) . . ?
N13' C8' S1 117.0(7) . . ?
C8' N14' N15' 101.1(10) . . ?
C9' N15' N14' 120.9(10) . . ?
C9' N15' Zn4 113.3(9) . . ?
N14' N15' Zn4 125.8(7) . . ?
N15' C9' C10' 129.0(11) . . ?
N15' C9' C11' 122.0(8) . . ?
C10' C9' C11' 108.4(8) . . ?
N16' C11' C12' 145.4(6) . . ?
N16' C11' C9' 109.1(5) . . ?
C12' C11' C9' 104.4(6) . . ?
N16' C11' C13' 102.6(5) . . ?
C12' C11' C13' 44.1(3) . . ?
C9' C11' C13' 148.3(5) . . ?
C13' C12' C11' 91.7(5) . . ?
C14' C13' C12' 145.1(6) . . ?
C14' C13' C11' 101.6(4) . . ?
C12' C13' C11' 44.2(3) . . ?
C15' C14' C13' 95.4(6) . . ?
N16' C15' C14' 142.1(5) . . ?
C15' N16' C11' 96.2(5) . . ?
C15' N16' Zn4 139.2(5) . . ?
C11' N16' Zn4 124.5(5) . . ?
C16 N21 C20 112.8(6) . . ?
C16 N21 Zn4 127.3(4) . . ?
C20 N21 Zn4 119.9(5) . . ?
N21 C16 C17 129.4(6) . . ?
C18 C17 C16 114.1(7) . . ?
C17 C18 C19 119.3(8) . . ?
C18 C19 C20 118.3(6) . . ?
N21 C20 C21 114.6(6) . . ?
N21 C20 C19 125.3(6) . . ?
C21 C20 C19 119.7(5) . . ?
N22 C21 C20 114.1(5) . . ?
N22 C21 C22 122.3(5) . . ?
C20 C21 C22 123.6(5) . . ?
N23 N22 C21 119.8(4) . . ?
N23 N22 Zn4 123.7(3) . . ?
C21 N22 Zn4 116.0(4) . . ?
N22 N23 C23 120.1(4) . . ?
N24 C23 N23 119.3(5) . . ?
N24 C23 S2 123.0(4) . . ?
N23 C23 S2 117.7(4) . . ?
C23 N24 N25 121.7(4) . . ?
C24 N25 N24 122.6(4) . . ?
C24 N25 Zn1 119.4(3) . . ?
N24 N25 Zn1 117.3(3) . . ?
N25 C24 C26 115.3(5) . . ?
N25 C24 C25 121.1(5) . . ?
C26 C24 C25 123.6(5) . . ?
N26 C26 C27 126.8(5) . . ?
N26 C26 C24 114.3(5) . . ?
C27 C26 C24 118.1(5) . . ?
C26 C27 C28 117.6(5) . . ?
C29 C28 C27 116.0(6) . . ?
C30 C29 C28 119.7(5) . . ?
N26 C30 C29 124.5(5) . . ?
C26 N26 C30 115.0(5) . . ? 
C26 N26 Zn1 117.7(4) . . ?
C30 N26 Zn1 127.3(4) . . ?
C31 N31 C35 120.4(5) . . ?
C31 N31 Zn1 126.4(3) . . ?
C35 N31 Zn1 112.7(4) . . ?
C32 C31 N31 124.0(5) . . ?
C33 C32 C31 114.9(7) . . ?
C32 C33 C34 125.1(7) . . ?
C33 C34 C35 118.8(5) . . ?
N31 C35 C34 116.6(6) . . ?
N31 C35 C36 114.7(5) . . ?
C34 C35 C36 128.7(5) . . ?
N32 C36 C35 117.6(5) . . ?
N32 C36 C37 124.1(6) . . ?
C35 C36 C37 118.4(5) . . ?
C36 N32 N33 117.4(4) . . ?
C36 N32 Zn1 117.5(4) . . ?
N33 N32 Zn1 125.1(3) . . ?
C38 N33 N32 113.3(4) . . ?
N33 C38 N34 114.1(5) . . ?
N33 C38 S3 129.4(5) . . ?
N34 C38 S3 116.4(4) . . ?
C38 N34 N35 119.7(4) . . ?
C39 N35 N34 119.0(4) . . ?
C39 N35 Zn2 117.4(4) . . ?
N34 N35 Zn2 123.2(3) . . ?
N35 C39 C40 124.5(5) . . ?
N35 C39 C41 114.1(5) . . ?
C40 C39 C41 121.4(6) . . ?
N36 C41 C42 119.9(5) . . ?
N36 C41 C39 116.9(5) . . ?
C42 C41 C39 123.0(5) . . ?
C43 C42 C41 116.0(6) . . ?
C44 C43 C42 123.2(7) . . ?
C43 C44 C45 115.3(6) . . ?
N36 C45 C44 127.1(5) . . ?
C41 N36 C45 118.4(5) . . ?
C41 N36 Zn2 114.6(4) . . ?
C45 N36 Zn2 127.0(4) . . ?
C46 N41 C50 115.0(5) . . ?
C46 N41 Zn3 129.0(4) . . ?
C50 N41 Zn3 115.6(4) . . ?
N41 C46 C47 129.8(6) . . ?
C46 C47 C48 116.0(6) . . ?
C47 C48 C49 118.8(6) . . ?
C50 C49 C48 116.0(6) . . ?
N41 C50 C49 124.1(6) . . ?
N41 C50 C51 116.5(5) . . ?
C49 C50 C51 119.3(6) . . ?
N42 C51 C50 114.3(5) . . ?
N42 C51 C53 121.0(6) . . ?
C50 C51 C53 124.5(5) . . ?
N44 C52 N43 114.0(6) . . ?
N44 C52 S4 121.3(4) . . ?
N43 C52 S4 124.7(5) . . ?
C51 N42 N43 119.5(5) . . ?
C51 N42 Zn3 117.2(4) . . ?
N43 N42 Zn3 123.3(3) . . ?
C52 N43 N42 116.7(5) . . ?
N45 C54 C56 118.7(5) . . ?
N45 C54 C55 128.4(5) . . ?
C56 C54 C55 112.9(5) . . ?
C52 N44 N45 118.6(5) . . ?
C54 N45 N44 120.2(5) . . ?
C54 N45 Zn2 116.2(3) . . ?
N44 N45 Zn2 123.4(4) . . ?
C57 C56 N46 119.9(5) . . ?
C57 C56 C54 124.4(5) . . ?
N46 C56 C54 115.7(5) . . ?
C58 C57 C56 121.0(7) . . ?
C57 C58 C59 124.3(7) . . ?
C60 C59 C58 114.4(6) . . ?
N46 C60 C59 120.4(5) . . ?
C60 N46 C56 120.0(5) . . ?
C60 N46 Zn2 127.9(4) . . ?
C56 N46 Zn2 111.6(3) . . ?
F21 B2 F24' 129.8(7) . . ?
F21 B2 F23' 80.2(6) . . ?
F24' B2 F23' 114.1(6) . . ?
F21 B2 F21' 105.3(5) . . ?
F24' B2 F21' 112.7(6) . . ?
F23' B2 F21' 110.0(7) . . ?
F21 B2 F22 115.6(5) . . ?
F24' B2 F22 55.6(5) . . ?
F23' B2 F22 164.1(5) . . ?
F21' B2 F22 68.4(6) . . ?
F21 B2 F24 112.3(5) . . ?
F24' B2 F24 116.8(6) . . ?
F23' B2 F24 62.2(6) . . ?
F21' B2 F24 51.2(5) . . ?
F22 B2 F24 109.6(5) . . ?
F21 B2 F23 109.6(5) . . ?
F24' B2 F23 50.2(5) . . ?
F23' B2 F23 65.4(5) . . ?
F21' B2 F23 143.0(5) . . ?
F22 B2 F23 105.8(5) . . ?
F24 B2 F23 102.9(4) . . ?
F21 B2 F22' 28.8(5) . . ?
F24' B2 F22' 106.8(6) . . ?
F23' B2 F22' 106.6(6) . . ?
F21' B2 F22' 106.1(6) . . ?
F22 B2 F22' 88.7(5) . . ?
F24 B2 F22' 135.8(5) . . ?
F23 B2 F22' 110.3(6) . . ?
F33' B3 F34 108.7(7) . . ?
F33' B3 F32' 110.0(6) . . ?
F34 B3 F32' 38.1(5) . . ?
F33' B3 F31' 110.6(8) . . ?
F34 B3 F31' 136.7(6) . . ?
F32' B3 F31' 109.4(7) . . ?
F33' B3 F34' 108.9(7) . . ?
F34 B3 F34' 72.3(6) . . ?
F32' B3 F34' 107.6(6) . . ?
F31' B3 F34' 110.3(6) . . ?
F33' B3 F32 23.3(5) . . ?
F34 B3 F32 109.0(5) . . ?
F32' B3 F32 125.3(6) . . ?
F31' B3 F32 114.3(7) . . ?
F34' B3 F32 86.6(6) . . ?
F33' B3 F33 130.3(6) . . ?
F34 B3 F33 108.3(5) . . ?
F32' B3 F33 119.7(5) . . ?
F31' B3 F33 56.1(5) . . ?
F34' B3 F33 54.5(5) . . ?
F32 B3 F33 111.6(5) . . ?
F33' B3 F31 87.0(5) . . ?
F34 B3 F31 108.6(5) . . ?
F32' B3 F31 70.6(5) . . ?
F31' B3 F31 56.9(5) . . ?
F34' B3 F31 163.1(6) . . ?
F32 B3 F31 108.3(4) . . ?
F33 B3 F31 111.0(5) . . ?
F14' B1 F13' 114.8(6) . . ?
F14' B1 F14 63.7(5) . . ?
F13' B1 F14 146.1(6) . . ?
F14' B1 F11 106.5(5) . . ?
F13' B1 F11 106.5(5) . . ?
F14 B1 F11 106.1(5) . . ?
F14' B1 F12' 110.5(5) . . ?
F13' B1 F12' 112.7(6) . . ?
F14 B1 F12' 48.6(5) . . ?
F11 B1 F12' 105.2(6) . . ?
F14' B1 F12 140.9(7) . . ?
F13' B1 F12 44.5(5) . . ?
F14 B1 F12 113.1(5) . . ?
F11 B1 F12 111.4(5) . . ?
F12' B1 F12 68.9(5) . . ?
F14' B1 F13 48.4(5) . . ?
F13' B1 F13 67.1(5) . . ?
F14 B1 F13 107.7(6) . . ?
F11 B1 F13 113.3(6) . . ?
F12' B1 F13 139.9(7) . . ?
F12 B1 F13 105.4(5) . . ?
F41 B4 F42' 156.4(8) . . ?
F41 B4 F43 112.5(7) . . ?
F42' B4 F43 91.0(8) . . ?
F41 B4 F41' 47.0(7) . . ?
F42' B4 F41' 112.2(7) . . ?
F43 B4 F41' 148.6(6) . . ?
F41 B4 F42 107.8(6) . . ?
F42' B4 F42 60.2(6) . . ?
F43 B4 F42 109.7(6) . . ?
F41' B4 F42 100.4(6) . . ?
F41 B4 F43' 90.8(7) . . ?
F42' B4 F43' 109.5(7) . . ?
F43 B4 F43' 39.6(7) . . ?
F41' B4 F43' 110.1(7) . . ?
F42 B4 F43' 149.2(8) . . ?
F41 B4 F44 113.2(8) . . ?
F42' B4 F44 57.2(6) . . ?
F43 B4 F44 108.2(7) . . ?
F41' B4 F44 71.2(7) . . ?
F42 B4 F44 105.2(6) . . ?
F43' B4 F44 88.8(8) . . ?
F41 B4 F44' 71.1(8) . . ?
F42' B4 F44' 111.9(7) . . ?
F43 B4 F44' 83.9(7) . . ?
F41' B4 F44' 105.0(7) . . ?
F42 B4 F44' 58.5(6) . . ?
F43' B4 F44' 107.9(8) . . ?
F44 B4 F44' 162.9(7) . . ?

_diffrn_measured_fraction_theta_max    0.993
_diffrn_reflns_theta_full              22.50
_diffrn_measured_fraction_theta_full   0.993
_refine_diff_density_max    0.690
_refine_diff_density_min   -0.484
_refine_diff_density_rms    0.083


###############################################

data_complex_4

_database_code_CSD	190869


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C69 H69 Cl12 Fe7 N24 O S4'
_chemical_formula_weight          2195.09

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

_symmetry_cell_setting           'Monoclinic'
_symmetry_space_group_name_H-M   'C2/c  '


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'

_cell_length_a                    31.6186(17)
_cell_length_b                    20.4906(11)
_cell_length_c                    29.7552(17)
_cell_angle_alpha                 90.00
_cell_angle_beta                  102.6440(10)
_cell_angle_gamma                 90.00
_cell_volume                      18810.4(18)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     5576
_cell_measurement_theta_min       2.38
_cell_measurement_theta_max       21.77

_exptl_crystal_description        block
_exptl_crystal_colour             dark-black
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.550
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              8872
_exptl_absorpt_coefficient_mu     1.532
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.8311
_exptl_absorpt_correction_T_max   0.6922
_exptl_absorpt_process_details    sadabs

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'


_diffrn_reflns_number             38734
_diffrn_reflns_av_R_equivalents   0.0679
_diffrn_reflns_av_sigmaI/netI     0.0915
_diffrn_reflns_limit_h_min        -34
_diffrn_reflns_limit_h_max        32
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -32
_diffrn_reflns_limit_l_max        31
_diffrn_reflns_theta_min          1.73
_diffrn_reflns_theta_max          22.50
_reflns_number_total              12282
_reflns_number_gt                 6894
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection      'Bruker SMART'
_computing_cell_refinement      'Bruker SMART'
_computing_data_reduction       'Bruker SAINT'
_computing_structure_solution   'Bruker SHELXTL'
_computing_structure_refinement 'Bruker SHELXTL'
_computing_molecular_graphics   'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'

_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.
;

_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^)+(0.1150P)^2^+0.0000P] 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     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          12282
_refine_ls_number_parameters      1067
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1156
_refine_ls_R_factor_gt            0.0679
_refine_ls_wR_factor_ref          0.1945
_refine_ls_wR_factor_gt           0.1769
_refine_ls_goodness_of_fit_ref    0.918
_refine_ls_restrained_S_all       0.918
_refine_ls_shift/su_max           0.004
_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
Fe1 Fe 0.08922(3) 0.96041(5) 0.23817(4) 0.0353(3) Uani 1 1 d . . .
Fe2 Fe -0.03124(3) 0.99093(5) 0.15160(4) 0.0348(3) Uani 1 1 d . . .
S1 S 0.02071(6) 0.95973(8) 0.20747(6) 0.0341(5) Uani 1 1 d . . .
S2 S -0.08241(6) 0.99998(9) 0.19274(7) 0.0371(5) Uani 1 1 d . . .
N11 N 0.1477(2) 0.9352(3) 0.2726(2) 0.0454(17) Uani 1 1 d . . .
N12 N 0.0807(2) 0.8683(3) 0.2464(2) 0.0402(16) Uani 1 1 d . . .
N13 N 0.0446(2) 0.8343(3) 0.2241(2) 0.0447(17) Uani 1 1 d . . .
N14 N -0.0169(2) 0.8495(3) 0.1676(2) 0.0458(17) Uani 1 1 d . . .
N15 N -0.0404(2) 0.8978(3) 0.1417(2) 0.0427(16) Uani 1 1 d . . .
N16 N -0.07932(19) 0.9936(3) 0.0961(2) 0.0437(16) Uani 1 1 d . . .
N21 N 0.00611(18) 1.0125(3) 0.1093(2) 0.0390(15) Uani 1 1 d . . .
N22 N -0.02560(19) 1.0839(3) 0.1613(2) 0.0381(15) Uani 1 1 d . . .
N23 N -0.04313(19) 1.1152(3) 0.1935(2) 0.0422(16) Uani 1 1 d . . .
H23A H -0.0392 1.1562 0.1991 0.051 Uiso 1 1 calc R . .
N24 N -0.0789(2) 1.1006(3) 0.2518(2) 0.0425(16) Uani 1 1 d . . .
N25 N -0.09652(18) 1.0510(3) 0.2739(2) 0.0382(15) Uani 1 1 d . . .
N26 N -0.11167(19) 0.9531(3) 0.3183(2) 0.0448(16) Uani 1 1 d . . .
C1 C 0.1826(3) 0.9746(4) 0.2820(3) 0.054(2) Uani 1 1 d . . .
H1A H 0.1802 1.0172 0.2709 0.065 Uiso 1 1 calc R . .
C2 C 0.2211(3) 0.9536(5) 0.3070(4) 0.085(3) Uani 1 1 d . . .
H2A H 0.2451 0.9810 0.3133 0.102 Uiso 1 1 calc R . .
C3 C 0.2235(3) 0.8896(5) 0.3231(4) 0.090(4) Uani 1 1 d . . .
H3A H 0.2496 0.8743 0.3407 0.108 Uiso 1 1 calc R . .
C4 C 0.1898(3) 0.8503(5) 0.3141(4) 0.077(3) Uani 1 1 d . . .
H4A H 0.1919 0.8079 0.3254 0.092 Uiso 1 1 calc R . .
C5 C 0.1511(3) 0.8729(4) 0.2874(3) 0.048(2) Uani 1 1 d . . .
C6 C 0.1126(3) 0.8348(4) 0.2726(3) 0.051(2) Uani 1 1 d . . .
C7 C 0.1083(3) 0.7647(4) 0.2810(4) 0.083(3) Uani 1 1 d . . .
H7A H 0.0792 0.7509 0.2677 0.125 Uiso 1 1 calc R . .
H7B H 0.1145 0.7566 0.3136 0.125 Uiso 1 1 calc R . .
H7C H 0.1283 0.7407 0.2673 0.125 Uiso 1 1 calc R . .
C8 C 0.0155(3) 0.8729(3) 0.1987(3) 0.0384(19) Uani 1 1 d . . .
C9 C -0.0724(3) 0.8795(4) 0.1083(3) 0.049(2) Uani 1 1 d . . .
C10 C -0.0851(3) 0.8102(4) 0.0996(4) 0.091(4) Uani 1 1 d . . .
H10A H -0.0661 0.7829 0.1213 0.136 Uiso 1 1 calc R . .
H10B H -0.0832 0.7985 0.0688 0.136 Uiso 1 1 calc R . .
H10C H -0.1144 0.8042 0.1029 0.136 Uiso 1 1 calc R . .
C11 C -0.0949(3) 0.9336(4) 0.0816(3) 0.045(2) Uani 1 1 d . . .
C12 C -0.1274(3) 0.9269(5) 0.0423(3) 0.056(2) Uani 1 1 d . . .
H12A H -0.1376 0.8855 0.0326 0.067 Uiso 1 1 calc R . .
C13 C -0.1445(3) 0.9794(5) 0.0181(3) 0.066(3) Uani 1 1 d . . .
H13A H -0.1663 0.9751 -0.0084 0.080 Uiso 1 1 calc R . .
C14 C -0.1288(3) 1.0395(5) 0.0333(3) 0.070(3) Uani 1 1 d . . .
H14A H -0.1402 1.0767 0.0173 0.084 Uiso 1 1 calc R . .
C15 C -0.0965(3) 1.0452(4) 0.0719(3) 0.053(2) Uani 1 1 d . . .
H15A H -0.0863 1.0865 0.0816 0.064 Uiso 1 1 calc R . .
C16 C 0.0221(2) 0.9705(4) 0.0827(3) 0.052(2) Uani 1 1 d . . .
H16A H 0.0185 0.9260 0.0867 0.062 Uiso 1 1 calc R . .
C17 C 0.0440(3) 0.9908(5) 0.0495(3) 0.067(3) Uani 1 1 d . . .
H17A H 0.0539 0.9607 0.0308 0.080 Uiso 1 1 calc R . .
C18 C 0.0506(3) 1.0563(5) 0.0451(3) 0.070(3) Uani 1 1 d . . .
H18A H 0.0659 1.0711 0.0237 0.084 Uiso 1 1 calc R . .
C19 C 0.0348(3) 1.0998(4) 0.0720(3) 0.058(2) Uani 1 1 d . . .
H19A H 0.0384 1.1444 0.0684 0.069 Uiso 1 1 calc R . .
C20 C 0.0132(2) 1.0766(4) 0.1048(3) 0.044(2) Uani 1 1 d . . .
C21 C -0.0049(2) 1.1168(4) 0.1360(3) 0.042(2) Uani 1 1 d . . .
C22 C 0.0004(3) 1.1895(4) 0.1398(3) 0.076(3) Uani 1 1 d . . .
H22A H -0.0144 1.2058 0.1624 0.113 Uiso 1 1 calc R . .
H22B H -0.0116 1.2092 0.1105 0.113 Uiso 1 1 calc R . .
H22C H 0.0306 1.2001 0.1489 0.113 Uiso 1 1 calc R . .
C23 C -0.0668(2) 1.0781(3) 0.2158(3) 0.0364(18) Uani 1 1 d . . .
C24 C -0.1140(2) 1.0674(4) 0.3074(3) 0.044(2) Uani 1 1 d . . .
C25 C -0.1216(3) 1.1357(4) 0.3215(3) 0.068(3) Uani 1 1 d . . .
H25A H -0.1122 1.1659 0.3011 0.103 Uiso 1 1 calc R . .
H25B H -0.1055 1.1432 0.3524 0.103 Uiso 1 1 calc R . .
H25C H -0.1519 1.1420 0.3202 0.103 Uiso 1 1 calc R . .
C26 C -0.1252(2) 1.0116(4) 0.3323(3) 0.048(2) Uani 1 1 d . . .
C27 C -0.1476(3) 1.0137(5) 0.3670(3) 0.066(3) Uani 1 1 d . . .
H27A H -0.1579 1.0531 0.3759 0.079 Uiso 1 1 calc R . .
C28 C -0.1545(3) 0.9551(6) 0.3890(4) 0.085(3) Uani 1 1 d . . .
H28A H -0.1688 0.9558 0.4131 0.102 Uiso 1 1 calc R . .
C29 C -0.1405(3) 0.8977(5) 0.3751(3) 0.079(3) Uani 1 1 d . . .
H29A H -0.1449 0.8589 0.3896 0.095 Uiso 1 1 calc R . .
C30 C -0.1195(3) 0.8977(4) 0.3394(3) 0.063(3) Uani 1 1 d . . .
H30A H -0.1105 0.8581 0.3294 0.075 Uiso 1 1 calc R . .
Fe3 Fe 0.08676(3) 0.54113(5) 0.81050(4) 0.0429(3) Uani 1 1 d . . .
Fe4 Fe 0.03838(4) 0.51040(5) 0.67104(4) 0.0451(3) Uani 1 1 d . . .
S3 S 0.08485(6) 0.50182(9) 0.73910(8) 0.0452(5) Uani 1 1 d . . .
S4 S 0.01723(6) 0.54213(9) 0.80329(7) 0.0413(5) Uani 1 1 d . . .
N31 N 0.0036(2) 0.4902(3) 0.6099(2) 0.0503(18) Uani 1 1 d . . .
N32 N 0.0316(2) 0.4171(3) 0.6775(3) 0.0498(18) Uani 1 1 d . . .
N33 N 0.0468(2) 0.3856(3) 0.7174(3) 0.058(2) Uani 1 1 d . . .
H33B H 0.0429 0.3445 0.7203 0.070 Uiso 1 1 calc R . .
N34 N 0.0787(2) 0.4000(3) 0.7944(3) 0.0535(18) Uani 1 1 d . . .
N35 N 0.0940(2) 0.4498(3) 0.8263(3) 0.0494(18) Uani 1 1 d . . .
N36 N 0.1047(2) 0.5481(3) 0.8770(2) 0.0503(18) Uani 1 1 d . . .
N41 N -0.0901(2) 0.5069(3) 0.8567(2) 0.0530(18) Uani 1 1 d . . .
N42 N -0.0492(2) 0.6028(3) 0.8336(2) 0.0456(17) Uani 1 1 d . . .
N43 N -0.0234(2) 0.6513(3) 0.8216(2) 0.0475(17) Uani 1 1 d . . .
N44 N 0.0420(2) 0.6674(3) 0.8021(2) 0.0468(17) Uani 1 1 d . . .
N45 N 0.0789(2) 0.6337(3) 0.7996(2) 0.0418(16) Uani 1 1 d . . .
N46 N 0.1467(2) 0.5651(3) 0.8081(2) 0.0508(18) Uani 1 1 d . . .
C31 C -0.0109(3) 0.5331(4) 0.5767(3) 0.056(2) Uani 1 1 d . . .
H31A H -0.0053 0.5773 0.5823 0.068 Uiso 1 1 calc R . .
C32 C -0.0341(3) 0.5137(5) 0.5340(4) 0.071(3) Uani 1 1 d . . .
H32A H -0.0445 0.5451 0.5117 0.085 Uiso 1 1 calc R . .
C33 C -0.0420(3) 0.4487(6) 0.5237(3) 0.071(3) Uani 1 1 d . . .
H33A H -0.0571 0.4353 0.4948 0.085 Uiso 1 1 calc R . .
C34 C -0.0262(3) 0.4034(5) 0.5589(4) 0.070(3) Uani 1 1 d . . .
H34A H -0.0307 0.3590 0.5534 0.084 Uiso 1 1 calc R . .
C35 C -0.0039(3) 0.4247(4) 0.6022(3) 0.053(2) Uani 1 1 d . . .
C36 C 0.0122(3) 0.3837(4) 0.6412(3) 0.055(2) Uani 1 1 d . . .
C37 C 0.0080(3) 0.3127(4) 0.6412(4) 0.085(3) Uani 1 1 d . . .
H37A H 0.0213 0.2960 0.6712 0.128 Uiso 1 1 calc R . .
H37B H 0.0221 0.2943 0.6187 0.128 Uiso 1 1 calc R . .
H37C H -0.0221 0.3011 0.6339 0.128 Uiso 1 1 calc R . .
C38 C 0.0685(3) 0.4221(4) 0.7526(3) 0.050(2) Uani 1 1 d . . .
C39 C 0.1094(3) 0.4339(4) 0.8688(3) 0.051(2) Uani 1 1 d . . .
C40 C 0.1171(3) 0.3651(4) 0.8858(3) 0.075(3) Uani 1 1 d . . .
H40A H 0.1097 0.3356 0.8602 0.112 Uiso 1 1 calc R . .
H40B H 0.0994 0.3561 0.9075 0.112 Uiso 1 1 calc R . .
H40C H 0.1471 0.3597 0.9005 0.112 Uiso 1 1 calc R . .
C41 C 0.1174(3) 0.4894(4) 0.8983(3) 0.052(2) Uani 1 1 d . . .
C42 C 0.1362(3) 0.4864(5) 0.9449(4) 0.062(2) Uani 1 1 d . . .
H42A H 0.1455 0.4467 0.9587 0.075 Uiso 1 1 calc R . .
C43 C 0.1412(3) 0.5434(6) 0.9708(4) 0.075(3) Uani 1 1 d . . .
H43A H 0.1531 0.5417 1.0023 0.090 Uiso 1 1 calc R . .
C44 C 0.1284(3) 0.6026(5) 0.9498(4) 0.074(3) Uani 1 1 d . . .
H44A H 0.1319 0.6413 0.9665 0.088 Uiso 1 1 calc R . .
C45 C 0.1104(3) 0.6019(4) 0.9037(3) 0.056(2) Uani 1 1 d . . .
H45A H 0.1014 0.6416 0.8897 0.067 Uiso 1 1 calc R . .
C46 C -0.1100(3) 0.4550(5) 0.8683(4) 0.080(3) Uani 1 1 d . . .
H46A H -0.0990 0.4140 0.8637 0.095 Uiso 1 1 calc R . .
C47 C -0.1460(4) 0.4584(6) 0.8869(5) 0.111(5) Uani 1 1 d . . .
H47A H -0.1589 0.4209 0.8953 0.133 Uiso 1 1 calc R . .
C48 C -0.1626(4) 0.5196(6) 0.8928(4) 0.104(4) Uani 1 1 d . . .
H48A H -0.1868 0.5242 0.9055 0.125 Uiso 1 1 calc R . .
C49 C -0.1429(3) 0.5723(5) 0.8798(4) 0.079(3) Uani 1 1 d . . .
H49A H -0.1541 0.6135 0.8832 0.094 Uiso 1 1 calc R . .
C50 C -0.1068(3) 0.5669(4) 0.8615(3) 0.058(2) Uani 1 1 d . . .
C51 C -0.0829(3) 0.6201(4) 0.8483(3) 0.053(2) Uani 1 1 d . . .
C52 C -0.0968(3) 0.6902(4) 0.8508(4) 0.085(3) Uani 1 1 d . . .
H52A H -0.0766 0.7183 0.8404 0.128 Uiso 1 1 calc R . .
H52B H -0.0975 0.7008 0.8821 0.128 Uiso 1 1 calc R . .
H52C H -0.1252 0.6960 0.8315 0.128 Uiso 1 1 calc R . .
C53 C 0.0110(2) 0.6280(3) 0.8092(3) 0.042(2) Uani 1 1 d . . .
C54 C 0.1119(3) 0.6685(4) 0.7936(3) 0.057(2) Uani 1 1 d . . .
C55 C 0.1094(3) 0.7392(4) 0.7841(4) 0.086(4) Uani 1 1 d . . .
H55A H 0.0804 0.7543 0.7828 0.130 Uiso 1 1 calc R . .
H55B H 0.1171 0.7476 0.7552 0.130 Uiso 1 1 calc R . .
H55C H 0.1291 0.7618 0.8082 0.130 Uiso 1 1 calc R . .
C56 C 0.1517(3) 0.6283(4) 0.7980(3) 0.057(2) Uani 1 1 d . . .
C57 C 0.2250(3) 0.6100(6) 0.7961(4) 0.096(4) Uani 1 1 d . . .
H57A H 0.2517 0.6249 0.7921 0.115 Uiso 1 1 calc R . .
C58 C 0.1917(3) 0.6524(5) 0.7926(4) 0.081(3) Uani 1 1 d . . .
H58A H 0.1952 0.6964 0.7867 0.097 Uiso 1 1 calc R . .
C59 C 0.2200(3) 0.5471(5) 0.8053(4) 0.079(3) Uani 1 1 d . . .
H59A H 0.2432 0.5184 0.8077 0.095 Uiso 1 1 calc R . .
C60 C 0.1802(3) 0.5249(4) 0.8112(3) 0.063(3) Uani 1 1 d . . .
H60A H 0.1769 0.4809 0.8175 0.075 Uiso 1 1 calc R . .
Fe5 Fe 0.16638(5) 0.74226(7) 0.53436(5) 0.0708(4) Uani 1 1 d . . .
Cl11 Cl 0.11824(15) 0.6669(2) 0.51700(14) 0.1732(19) Uani 1 1 d . . .
Cl12 Cl 0.21697(12) 0.7076(2) 0.58983(14) 0.1577(17) Uani 1 1 d . . .
Cl13 Cl 0.13703(16) 0.82793(19) 0.55711(13) 0.1616(18) Uani 1 1 d . . .
Cl14 Cl 0.19003(9) 0.76270(15) 0.47255(10) 0.0980(10) Uani 1 1 d . . .
Fe6 Fe 0.05044(6) 0.25429(8) 0.50986(7) 0.1087(7) Uani 1 1 d . . .
Cl5 Cl 0.0004(2) 0.3035(2) 0.45985(15) 0.198(2) Uani 1 1 d . A .
Cl6 Cl 0.0822(6) 0.3356(7) 0.5489(5) 0.110(4) Uani 0.50(2) 1 d P A 1
Cl7 Cl 0.0012(6) 0.1968(5) 0.5422(4) 0.133(5) Uani 0.50(2) 1 d P A 1
Cl8 Cl 0.0872(5) 0.1783(11) 0.4917(7) 0.206(8) Uani 0.50(2) 1 d P A 1
Cl6' Cl 0.0893(8) 0.3152(14) 0.5612(10) 0.258(12) Uani 0.50(2) 1 d P A 2
Cl7' Cl 0.0327(10) 0.1820(8) 0.5460(6) 0.238(9) Uani 0.50(2) 1 d P A 2
Cl8' Cl 0.0914(3) 0.2194(8) 0.4603(7) 0.154(7) Uani 0.50(2) 1 d P A 2
Fe7 Fe 0.27657(7) 0.17163(11) 0.24755(10) 0.1569(10) Uani 1 1 d . . .
Cl1 Cl 0.29493(18) 0.1562(2) 0.17920(19) 0.191(2) Uani 1 1 d . B .
Cl2 Cl 0.3041(5) 0.2534(6) 0.2901(7) 0.192(7) Uani 0.512(7) 1 d P B 1
Cl3 Cl 0.3135(3) 0.0866(4) 0.2846(3) 0.179(5) Uani 0.512(7) 1 d P B 1
Cl4 Cl 0.2117(3) 0.1572(5) 0.2679(6) 0.281(9) Uani 0.512(7) 1 d P B 1
Cl2' Cl 0.3210(7) 0.2303(12) 0.2902(5) 0.279(13) Uani 0.488(7) 1 d P B 2
Cl3' Cl 0.2445(5) 0.0961(7) 0.2608(6) 0.297(10) Uani 0.488(7) 1 d P B 2
Cl4' Cl 0.2226(3) 0.2437(4) 0.2140(4) 0.160(4) Uani 0.488(7) 1 d P B 2
O1W O 0.0000 1.2118(4) 0.2500 0.087(3) Uani 1 2 d S . .
O2W O 0.0000 0.2882(4) 0.7500 0.094(3) Uani 1 2 d S . .
C66 C -0.2568(7) 0.9732(12) -0.0463(10) 0.137(12) Uiso 0.48(3) 1 d PG C 1
H66A H -0.2617 0.9588 -0.0767 0.164 Uiso 0.48(3) 1 calc PR C 1
C65 C -0.2532(7) 1.0396(11) -0.0366(11) 0.120(12) Uiso 0.48(3) 1 d PG C 1
H65A H -0.2557 1.0696 -0.0605 0.144 Uiso 0.48(3) 1 calc PR C 1
C64 C -0.2460(8) 1.0611(9) 0.0087(13) 0.158(14) Uiso 0.48(3) 1 d PG C 1
H64A H -0.2436 1.1055 0.0152 0.190 Uiso 0.48(3) 1 calc PR C 1
C63 C -0.2424(7) 1.0162(13) 0.0444(11) 0.174(15) Uiso 0.48(3) 1 d PG C 1
H63A H -0.2376 1.0306 0.0747 0.209 Uiso 0.48(3) 1 calc PR C 1
C62 C -0.2460(7) 0.9498(12) 0.0347(11) 0.119(11) Uiso 0.48(3) 1 d PG C 1
H62A H -0.2435 0.9198 0.0586 0.142 Uiso 0.48(3) 1 calc PR C 1
C61 C -0.2532(7) 0.9283(9) -0.0106(12) 0.157(19) Uiso 0.48(3) 1 d PG C 1
H61A H -0.2556 0.8839 -0.0171 0.188 Uiso 0.48(3) 1 calc PR C 1
C66' C -0.2536(6) 1.0233(8) -0.0628(7) 0.078(7) Uiso 0.52(3) 1 d PG C 2
H66B H -0.2541 1.0558 -0.0848 0.094 Uiso 0.52(3) 1 calc PR C 2
C65' C -0.2567(5) 0.9581(9) -0.0761(7) 0.106(9) Uiso 0.52(3) 1 d PG C 2
H65B H -0.2592 0.9470 -0.1068 0.127 Uiso 0.52(3) 1 calc PR C 2
C64' C -0.2559(6) 0.9096(7) -0.0433(9) 0.111(10) Uiso 0.52(3) 1 d PG C 2
H64B H -0.2580 0.8659 -0.0521 0.133 Uiso 0.52(3) 1 calc PR C 2
C63' C -0.2521(7) 0.9262(9) 0.0027(8) 0.138(16) Uiso 0.52(3) 1 d PG C 2
H63B H -0.2516 0.8937 0.0247 0.166 Uiso 0.52(3) 1 calc PR C 2
C62' C -0.2490(7) 0.9914(10) 0.0160(7) 0.101(9) Uiso 0.52(3) 1 d PG C 2
H62B H -0.2465 1.0025 0.0467 0.122 Uiso 0.52(3) 1 calc PR C 2
C61' C -0.2498(6) 1.0399(7) -0.0168(8) 0.146(14) Uiso 0.52(3) 1 d PG C 2
H61B H -0.2477 1.0836 -0.0080 0.176 Uiso 0.52(3) 1 calc PR C 2
C71 C 0.2526(6) 0.1953(16) 0.3828(11) 0.186(14) Uiso 0.50 1 d PG . .
H71A H 0.2804 0.1964 0.3774 0.223 Uiso 0.50 1 calc PR . .
C72 C 0.2227(10) 0.1499(13) 0.3600(8) 0.29(3) Uiso 0.50 1 d PG . .
H72A H 0.2306 0.1208 0.3394 0.354 Uiso 0.50 1 calc PR . .
C73 C 0.1811(8) 0.1482(11) 0.3682(9) 0.164(12) Uiso 0.50 1 d PG . .
H73A H 0.1611 0.1179 0.3529 0.196 Uiso 0.50 1 calc PR . .
C74 C 0.1693(7) 0.1918(15) 0.3991(10) 0.199(15) Uiso 0.50 1 d PG . .
H74A H 0.1415 0.1906 0.4045 0.239 Uiso 0.50 1 calc PR . .
C75 C 0.1992(12) 0.2371(13) 0.4218(8) 0.24(2) Uiso 0.50 1 d PG . .
H75A H 0.1913 0.2663 0.4425 0.292 Uiso 0.50 1 calc PR . .
C76 C 0.2408(10) 0.2388(13) 0.4137(10) 0.29(3) Uiso 0.50 1 d PG . .
H76A H 0.2608 0.2692 0.4289 0.353 Uiso 0.50 1 calc PR . .

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
Fe1 0.0376(7) 0.0267(6) 0.0415(7) 0.0015(5) 0.0085(5) 0.0029(5)
Fe2 0.0400(7) 0.0272(6) 0.0361(7) -0.0004(5) 0.0061(5) -0.0020(5)
S1 0.0401(11) 0.0226(10) 0.0382(11) -0.0004(8) 0.0055(9) -0.0002(8)
S2 0.0410(12) 0.0283(11) 0.0412(12) -0.0008(9) 0.0074(9) -0.0017(8)
N11 0.043(4) 0.043(4) 0.051(4) -0.002(3) 0.011(3) 0.006(3)
N12 0.044(4) 0.031(4) 0.047(4) 0.003(3) 0.013(3) 0.011(3)
N13 0.044(4) 0.029(4) 0.055(5) 0.000(3) -0.002(4) 0.006(3)
N14 0.055(4) 0.024(4) 0.054(5) -0.002(3) 0.002(4) 0.000(3)
N15 0.039(4) 0.039(4) 0.049(4) -0.011(3) 0.006(3) -0.001(3)
N16 0.041(4) 0.049(4) 0.041(4) -0.005(4) 0.009(3) 0.000(3)
N21 0.037(4) 0.043(4) 0.036(4) -0.002(3) 0.007(3) -0.006(3)
N22 0.046(4) 0.029(4) 0.039(4) 0.002(3) 0.009(3) -0.001(3)
N23 0.061(4) 0.017(3) 0.047(4) -0.001(3) 0.010(4) 0.000(3)
N24 0.059(4) 0.024(4) 0.049(4) -0.001(3) 0.022(4) 0.005(3)
N25 0.040(4) 0.031(4) 0.044(4) -0.001(3) 0.010(3) -0.001(3)
N26 0.043(4) 0.047(4) 0.045(4) 0.001(4) 0.010(3) -0.003(3)
C1 0.048(6) 0.053(6) 0.060(6) 0.000(5) 0.008(5) 0.002(5)
C2 0.053(7) 0.086(8) 0.100(9) 0.003(7) -0.022(6) -0.002(6)
C3 0.063(7) 0.073(8) 0.115(10) 0.023(7) -0.023(6) 0.016(6)
C4 0.059(7) 0.059(6) 0.099(8) 0.018(6) -0.012(6) 0.002(5)
C5 0.045(6) 0.040(5) 0.057(6) 0.002(4) 0.004(4) 0.017(4)
C6 0.052(6) 0.036(5) 0.063(6) 0.002(4) 0.011(5) 0.012(4)
C7 0.081(8) 0.051(6) 0.107(9) 0.027(6) -0.005(6) 0.025(5)
C8 0.043(5) 0.027(4) 0.047(5) -0.001(4) 0.013(4) -0.004(4)
C9 0.052(6) 0.038(5) 0.052(6) -0.004(4) 0.004(5) -0.006(4)
C10 0.093(8) 0.048(6) 0.108(9) -0.017(6) -0.031(7) -0.007(5)
C11 0.045(5) 0.050(6) 0.040(5) -0.007(4) 0.008(4) -0.005(4)
C12 0.055(6) 0.063(6) 0.046(6) -0.014(5) 0.002(5) -0.015(5)
C13 0.059(6) 0.076(7) 0.056(6) 0.004(6) -0.006(5) -0.010(5)
C14 0.066(7) 0.073(7) 0.065(7) 0.022(6) 0.000(6) 0.006(6)
C15 0.056(6) 0.042(5) 0.054(6) 0.005(4) -0.006(5) 0.002(4)
C16 0.044(5) 0.059(6) 0.055(6) -0.006(5) 0.016(4) 0.000(4)
C17 0.054(6) 0.089(8) 0.058(7) -0.019(6) 0.014(5) 0.005(5)
C18 0.076(7) 0.079(8) 0.062(7) 0.014(6) 0.028(6) -0.015(6)
C19 0.066(6) 0.055(6) 0.058(6) 0.010(5) 0.026(5) -0.012(5)
C20 0.044(5) 0.040(5) 0.043(5) 0.003(4) 0.001(4) -0.009(4)
C21 0.045(5) 0.030(5) 0.050(5) 0.013(4) 0.009(4) 0.000(4)
C22 0.103(8) 0.052(6) 0.085(8) 0.008(5) 0.051(6) -0.016(5)
C23 0.042(5) 0.024(4) 0.043(5) 0.007(4) 0.008(4) 0.002(3)
C24 0.041(5) 0.047(5) 0.047(5) 0.000(4) 0.016(4) -0.001(4)
C25 0.086(7) 0.047(6) 0.080(7) 0.004(5) 0.035(6) 0.013(5)
C26 0.040(5) 0.056(6) 0.050(6) -0.008(5) 0.010(4) 0.005(4)
C27 0.070(7) 0.071(7) 0.064(7) -0.006(5) 0.030(5) -0.005(5)
C28 0.097(9) 0.102(9) 0.065(7) -0.013(7) 0.038(6) -0.024(7)
C29 0.115(9) 0.065(7) 0.069(7) 0.005(6) 0.046(7) -0.026(6)
C30 0.077(7) 0.051(6) 0.065(7) 0.001(5) 0.025(5) -0.010(5)
Fe3 0.0451(7) 0.0275(6) 0.0584(8) 0.0002(5) 0.0160(6) -0.0016(5)
Fe4 0.0496(8) 0.0300(6) 0.0603(8) -0.0056(6) 0.0220(6) -0.0012(5)
S3 0.0492(13) 0.0274(12) 0.0623(14) -0.0041(10) 0.0192(11) -0.0022(9)
S4 0.0442(12) 0.0241(10) 0.0595(14) 0.0007(9) 0.0195(10) -0.0005(9)
N31 0.048(4) 0.045(5) 0.062(5) -0.004(4) 0.021(4) -0.005(3)
N32 0.054(5) 0.036(4) 0.061(5) 0.001(4) 0.016(4) 0.009(3)
N33 0.065(5) 0.030(4) 0.079(6) -0.007(4) 0.016(4) -0.004(4)
N34 0.066(5) 0.031(4) 0.061(5) 0.006(4) 0.006(4) 0.003(3)
N35 0.049(4) 0.032(4) 0.070(5) 0.000(4) 0.021(4) 0.004(3)
N36 0.050(4) 0.044(5) 0.059(5) -0.001(4) 0.016(4) 0.002(3)
N41 0.050(4) 0.047(5) 0.067(5) 0.014(4) 0.024(4) 0.004(4)
N42 0.050(4) 0.026(4) 0.062(5) -0.004(3) 0.014(4) -0.001(3)
N43 0.060(5) 0.025(4) 0.062(5) 0.002(3) 0.024(4) 0.000(3)
N44 0.048(4) 0.027(4) 0.069(5) -0.003(3) 0.021(4) 0.004(3)
N45 0.050(4) 0.030(4) 0.049(4) 0.001(3) 0.020(3) -0.005(3)
N46 0.047(4) 0.035(4) 0.071(5) 0.002(4) 0.013(4) -0.003(3)
C31 0.065(6) 0.058(6) 0.049(6) -0.006(5) 0.019(5) 0.001(5)
C32 0.070(7) 0.077(8) 0.077(8) 0.009(6) 0.042(6) -0.002(6)
C33 0.069(7) 0.095(9) 0.051(7) -0.010(6) 0.019(5) -0.014(6)
C34 0.078(7) 0.070(7) 0.072(8) -0.026(6) 0.038(6) -0.019(6)
C35 0.051(6) 0.049(6) 0.064(7) -0.017(5) 0.022(5) -0.005(4)
C36 0.066(6) 0.042(5) 0.058(6) -0.012(5) 0.012(5) 0.000(4)
C37 0.122(9) 0.037(6) 0.091(8) -0.025(5) 0.010(7) -0.013(5)
C38 0.050(5) 0.024(5) 0.076(7) -0.007(5) 0.013(5) 0.004(4)
C39 0.051(6) 0.040(5) 0.061(6) 0.013(5) 0.009(5) 0.008(4)
C40 0.092(8) 0.048(6) 0.085(8) 0.013(5) 0.024(6) 0.015(5)
C41 0.043(5) 0.056(6) 0.060(6) 0.004(5) 0.021(5) -0.001(4)
C42 0.060(6) 0.062(6) 0.069(7) 0.004(6) 0.024(5) 0.002(5)
C43 0.061(7) 0.101(9) 0.064(7) 0.000(7) 0.012(5) -0.010(6)
C44 0.077(7) 0.068(8) 0.079(9) -0.007(6) 0.024(6) -0.014(6)
C45 0.059(6) 0.053(6) 0.057(7) 0.005(5) 0.015(5) 0.002(4)
C46 0.068(7) 0.053(6) 0.131(10) 0.028(6) 0.049(7) 0.008(5)
C47 0.096(9) 0.090(9) 0.167(13) 0.042(9) 0.073(9) 0.008(7)
C48 0.091(9) 0.106(10) 0.141(12) 0.035(8) 0.080(8) 0.014(8)
C49 0.069(7) 0.062(7) 0.116(9) 0.006(6) 0.045(7) 0.008(5)
C50 0.052(6) 0.052(6) 0.072(7) 0.003(5) 0.020(5) 0.011(5)
C51 0.057(6) 0.039(5) 0.070(6) -0.005(4) 0.030(5) 0.006(4)
C52 0.079(7) 0.052(6) 0.141(10) -0.013(6) 0.057(7) 0.007(5)
C53 0.044(5) 0.028(4) 0.055(6) 0.003(4) 0.015(4) -0.002(4)
C54 0.056(6) 0.040(5) 0.079(7) 0.002(5) 0.021(5) -0.007(4)
C55 0.081(7) 0.031(6) 0.160(11) 0.008(6) 0.053(7) -0.012(5)
C56 0.050(6) 0.051(6) 0.072(7) -0.008(5) 0.012(5) -0.015(5)
C57 0.051(7) 0.098(10) 0.148(12) 0.018(8) 0.043(7) -0.002(7)
C58 0.058(7) 0.058(7) 0.136(10) 0.005(6) 0.043(7) -0.014(5)
C59 0.050(7) 0.068(8) 0.126(10) 0.001(7) 0.033(6) 0.007(5)
C60 0.051(6) 0.048(6) 0.090(8) -0.006(5) 0.018(5) 0.001(5)
Fe5 0.0750(10) 0.0684(10) 0.0649(10) 0.0067(7) 0.0065(8) 0.0072(7)
Cl11 0.185(4) 0.208(5) 0.124(3) -0.035(3) 0.029(3) -0.115(3)
Cl12 0.126(3) 0.194(4) 0.130(3) 0.085(3) -0.022(2) 0.006(3)
Cl13 0.277(5) 0.122(3) 0.113(3) 0.019(2) 0.101(3) 0.088(3)
Cl14 0.087(2) 0.121(3) 0.090(2) 0.0240(18) 0.0302(17) 0.0284(17)
Fe6 0.1351(17) 0.0637(11) 0.1297(16) -0.0300(10) 0.0340(13) -0.0019(10)
Cl5 0.335(7) 0.110(3) 0.137(4) -0.002(3) 0.028(4) 0.070(4)
Cl6 0.142(9) 0.088(6) 0.108(7) -0.017(6) 0.040(6) -0.016(5)
Cl7 0.223(13) 0.074(6) 0.118(8) -0.006(5) 0.071(8) -0.022(7)
Cl8 0.229(12) 0.162(14) 0.257(16) -0.069(13) 0.124(12) 0.049(10)
Cl6' 0.164(13) 0.28(2) 0.33(3) -0.235(19) 0.044(16) -0.070(16)
Cl7' 0.32(2) 0.097(8) 0.322(18) 0.098(10) 0.111(16) -0.035(12)
Cl8' 0.150(7) 0.113(9) 0.214(15) -0.094(9) 0.073(8) -0.015(6)
Fe7 0.1210(18) 0.1046(17) 0.247(3) -0.0223(17) 0.0442(18) -0.0305(13)
Cl1 0.262(6) 0.125(4) 0.195(5) -0.036(3) 0.072(4) -0.035(3)
Cl2 0.169(10) 0.089(6) 0.36(2) -0.071(8) 0.138(11) -0.042(6)
Cl3 0.191(10) 0.153(8) 0.176(9) -0.028(6) 0.003(7) 0.084(7)
Cl4 0.092(6) 0.145(9) 0.60(3) -0.126(12) 0.056(10) -0.008(6)
Cl2' 0.24(2) 0.48(3) 0.128(10) -0.075(15) 0.069(11) -0.21(2)
Cl3' 0.309(19) 0.183(12) 0.45(2) 0.076(13) 0.189(17) -0.099(13)
Cl4' 0.170(8) 0.135(7) 0.203(10) -0.030(6) 0.102(7) -0.030(6)
O1W 0.093(7) 0.042(5) 0.129(9) 0.000 0.031(6) 0.000
O2W 0.107(8) 0.038(5) 0.126(9) 0.000 0.002(7) 0.000

_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
Fe1 N25 1.915(6) 2 ?
Fe1 N12 1.930(6) . ?
Fe1 N26 1.969(6) 2 ?
Fe1 N11 1.976(6) . ?
Fe1 S1 2.159(2) . ?
Fe1 S2 2.264(2) 2 ?
Fe2 N22 1.929(6) . ?
Fe2 N15 1.943(6) . ?
Fe2 N21 1.955(6) . ?
Fe2 N16 1.985(6) . ?
Fe2 S1 2.162(2) . ?
Fe2 S2 2.240(2) . ?
S1 C8 1.800(7) . ?
S2 C23 1.768(7) . ?
S2 Fe1 2.264(2) 2 ?
N11 C1 1.346(10) . ?
N11 C5 1.347(9) . ?
N12 C6 1.326(9) . ?
N12 N13 1.376(8) . ?
N13 C8 1.320(9) . ?
N14 C8 1.311(9) . ?
N14 N15 1.368(8) . ?
N15 C9 1.310(9) . ?
N16 C15 1.327(9) . ?
N16 C11 1.360(9) . ?
N21 C20 1.343(9) . ?
N21 C16 1.343(9) . ?
N22 C21 1.291(9) . ?
N22 N23 1.366(8) . ?
N23 C23 1.338(8) . ?
N24 C23 1.300(9) . ?
N24 N25 1.391(8) . ?
N25 C24 1.285(9) . ?
N25 Fe1 1.915(6) 2 ?
N26 C30 1.345(10) . ?
N26 C26 1.368(9) . ?
N26 Fe1 1.969(6) 2 ?
C1 C2 1.350(12) . ?
C2 C3 1.393(13) . ?
C3 C4 1.317(12) . ?
C4 C5 1.384(11) . ?
C5 C6 1.432(11) . ?
C6 C7 1.470(11) . ?
C9 C11 1.455(11) . ?
C9 C10 1.484(11) . ?
C11 C12 1.385(11) . ?
C12 C13 1.341(12) . ?
C13 C14 1.366(12) . ?
C14 C15 1.364(11) . ?
C16 C17 1.386(12) . ?
C17 C18 1.370(12) . ?
C18 C19 1.364(12) . ?
C19 C20 1.392(10) . ?
C20 C21 1.451(10) . ?
C21 C22 1.500(10) . ?
C24 C26 1.446(11) . ?
C24 C25 1.497(10) . ?
C26 C27 1.376(11) . ?
C27 C28 1.407(13) . ?
C28 C29 1.352(13) . ?
C29 C30 1.371(12) . ?
Fe3 N45 1.931(6) . ?
Fe3 N35 1.931(6) . ?
Fe3 N36 1.940(7) . ?
Fe3 N46 1.975(6) . ?
Fe3 S4 2.161(2) . ?
Fe3 S3 2.260(2) . ?
Fe4 N42 1.934(6) 2_556 ?
Fe4 N32 1.939(7) . ?
Fe4 N31 1.953(7) . ?
Fe4 N41 1.988(6) 2_556 ?
Fe4 S4 2.165(2) 2_556 ?
Fe4 S3 2.234(3) . ?
S3 C38 1.785(8) . ?
S4 C53 1.783(7) . ?
S4 Fe4 2.165(2) 2_556 ?
N31 C31 1.327(10) . ?
N31 C35 1.373(10) . ?
N32 C36 1.311(10) . ?
N32 N33 1.345(9) . ?
N33 C38 1.345(10) . ?
N34 C38 1.298(10) . ?
N34 N35 1.405(9) . ?
N35 C39 1.293(10) . ?
N36 C45 1.348(10) . ?
N36 C41 1.376(10) . ?
N41 C46 1.319(10) . ?
N41 C50 1.358(10) . ?
N41 Fe4 1.988(6) 2_556 ?
N42 C51 1.286(9) . ?
N42 N43 1.381(8) . ?
N42 Fe4 1.934(6) 2_556 ?
N43 C53 1.312(9) . ?
N44 C53 1.324(9) . ?
N44 N45 1.372(8) . ?
N45 C54 1.307(9) . ?
N46 C60 1.330(10) . ?
N46 C56 1.345(10) . ?
C31 C32 1.379(13) . ?
C32 C33 1.378(12) . ?
C33 C34 1.406(13) . ?
C34 C35 1.396(12) . ?
C35 C36 1.435(12) . ?
C36 C37 1.461(11) . ?
C39 C41 1.426(12) . ?
C39 C40 1.499(11) . ?
C41 C42 1.385(12) . ?
C42 C43 1.388(12) . ?
C43 C44 1.384(13) . ?
C44 C45 1.365(12) . ?
C46 C47 1.374(13) . ?
C47 C48 1.384(14) . ?
C48 C49 1.344(13) . ?
C49 C50 1.374(11) . ?
C50 C51 1.429(11) . ?
C51 C52 1.509(11) . ?
C54 C55 1.475(11) . ?
C54 C56 1.487(11) . ?
C56 C58 1.397(11) . ?
C57 C59 1.333(13) . ?
C57 C58 1.352(13) . ?
C59 C60 1.386(12) . ?
Fe5 Cl11 2.150(4) . ?
Fe5 Cl12 2.152(4) . ?
Fe5 Cl13 2.162(4) . ?
Fe5 Cl14 2.172(3) . ?
Fe6 Cl7' 1.983(13) . ?
Fe6 Cl8 2.083(11) . ?
Fe6 Cl6' 2.139(19) . ?
Fe6 Cl6 2.151(17) . ?
Fe6 Cl5 2.168(5) . ?
Fe6 Cl8' 2.279(13) . ?
Fe6 Cl7 2.321(13) . ?
Fe7 Cl3' 1.937(9) . ?
Fe7 Cl2' 2.062(16) . ?
Fe7 Cl2 2.165(14) . ?
Fe7 Cl3 2.247(8) . ?
Fe7 Cl1 2.256(6) . ?
Fe7 Cl4 2.281(11) . ?
Fe7 Cl4' 2.313(11) . ?
C66 C65 1.3900 . ?
C66 C61 1.3900 . ?
C65 C64 1.3900 . ?
C64 C63 1.3900 . ?
C63 C62 1.3900 . ?
C62 C61 1.3900 . ?
C66' C65' 1.3900 . ?
C66' C61' 1.3900 . ?
C65' C64' 1.3900 . ?
C64' C63' 1.3900 . ?
C63' C62' 1.3900 . ?
C62' C61' 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 . ?

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
N25 Fe1 N12 176.5(3) 2 . ?
N25 Fe1 N26 80.4(3) 2 2 ?
N12 Fe1 N26 96.9(3) . 2 ?
N25 Fe1 N11 102.3(3) 2 . ?
N12 Fe1 N11 79.7(3) . . ?
N26 Fe1 N11 87.2(3) 2 . ?
N25 Fe1 S1 94.46(18) 2 . ?
N12 Fe1 S1 83.8(2) . . ?
N26 Fe1 S1 98.87(19) 2 . ?
N11 Fe1 S1 163.0(2) . . ?
N25 Fe1 S2 82.11(19) 2 2 ?
N12 Fe1 S2 101.03(19) . 2 ?
N26 Fe1 S2 157.9(2) 2 2 ?
N11 Fe1 S2 83.54(19) . 2 ?
S1 Fe1 S2 95.76(8) . 2 ?
N22 Fe2 N15 176.8(3) . . ?
N22 Fe2 N21 79.9(3) . . ?
N15 Fe2 N21 102.5(3) . . ?
N22 Fe2 N16 97.3(3) . . ?
N15 Fe2 N16 80.8(3) . . ?
N21 Fe2 N16 85.4(2) . . ?
N22 Fe2 S1 98.44(18) . . ?
N15 Fe2 S1 83.6(2) . . ?
N21 Fe2 S1 95.58(18) . . ?
N16 Fe2 S1 164.2(2) . . ?
N22 Fe2 S2 83.69(19) . . ?
N15 Fe2 S2 93.60(18) . . ?
N21 Fe2 S2 160.6(2) . . ?
N16 Fe2 S2 86.48(18) . . ?
S1 Fe2 S2 97.02(8) . . ?
C8 S1 Fe1 96.8(3) . . ?
C8 S1 Fe2 98.6(3) . . ?
Fe1 S1 Fe2 147.83(10) . . ?
C23 S2 Fe2 96.4(3) . . ?
C23 S2 Fe1 92.7(3) . 2 ?
Fe2 S2 Fe1 133.65(9) . 2 ?
C1 N11 C5 119.8(7) . . ?
C1 N11 Fe1 125.7(6) . . ?
C5 N11 Fe1 114.5(5) . . ?
C6 N12 N13 117.8(6) . . ?
C6 N12 Fe1 118.1(5) . . ?
N13 N12 Fe1 124.0(5) . . ?
C8 N13 N12 111.9(6) . . ?
C8 N14 N15 112.1(6) . . ?
C9 N15 N14 117.1(6) . . ?
C9 N15 Fe2 117.4(5) . . ?
N14 N15 Fe2 125.5(5) . . ?
C15 N16 C11 118.1(7) . . ?
C15 N16 Fe2 128.4(6) . . ?
C11 N16 Fe2 113.5(5) . . ?
C20 N21 C16 118.4(7) . . ?
C20 N21 Fe2 115.0(5) . . ?
C16 N21 Fe2 126.4(5) . . ?
C21 N22 N23 119.9(6) . . ?
C21 N22 Fe2 118.1(5) . . ?
N23 N22 Fe2 122.1(4) . . ?
C23 N23 N22 115.8(6) . . ?
C23 N24 N25 110.7(6) . . ?
C24 N25 N24 117.5(6) . . ?
C24 N25 Fe1 119.2(5) . 2 ?
N24 N25 Fe1 122.8(4) . 2 ?
C30 N26 C26 119.8(7) . . ?
C30 N26 Fe1 126.8(6) . 2 ?
C26 N26 Fe1 112.8(5) . 2 ?
N11 C1 C2 121.6(9) . . ?
C1 C2 C3 117.7(9) . . ?
C4 C3 C2 121.6(9) . . ?
C3 C4 C5 119.2(9) . . ?
N11 C5 C4 120.1(8) . . ?
N11 C5 C6 114.6(7) . . ?
C4 C5 C6 125.3(8) . . ?
N12 C6 C5 112.6(7) . . ?
N12 C6 C7 121.3(8) . . ?
C5 C6 C7 125.9(8) . . ?
N14 C8 N13 121.6(7) . . ?
N14 C8 S1 119.8(6) . . ?
N13 C8 S1 118.6(6) . . ?
N15 C9 C11 113.7(7) . . ?
N15 C9 C10 122.8(8) . . ?
C11 C9 C10 123.5(8) . . ?
N16 C11 C12 120.6(8) . . ?
N16 C11 C9 114.5(7) . . ?
C12 C11 C9 124.7(8) . . ?
C13 C12 C11 120.7(8) . . ?
C12 C13 C14 118.1(9) . . ?
C15 C14 C13 120.4(9) . . ?
N16 C15 C14 122.1(8) . . ?
N21 C16 C17 122.6(8) . . ?
C18 C17 C16 118.2(9) . . ?
C19 C18 C17 120.1(8) . . ?
C18 C19 C20 119.1(8) . . ?
N21 C20 C19 121.5(7) . . ?
N21 C20 C21 113.2(7) . . ?
C19 C20 C21 125.3(7) . . ?
N22 C21 C20 113.4(7) . . ?
N22 C21 C22 122.5(7) . . ?
C20 C21 C22 124.0(7) . . ?
N24 C23 N23 120.3(7) . . ?
N24 C23 S2 122.2(6) . . ?
N23 C23 S2 117.5(6) . . ?
N25 C24 C26 112.7(7) . . ?
N25 C24 C25 125.7(7) . . ?
C26 C24 C25 121.6(7) . . ?
N26 C26 C27 120.1(8) . . ?
N26 C26 C24 114.2(7) . . ?
C27 C26 C24 125.7(8) . . ?
C26 C27 C28 118.7(9) . . ?
C29 C28 C27 120.4(9) . . ?
C28 C29 C30 118.9(9) . . ?
N26 C30 C29 122.0(9) . . ?
N45 Fe3 N35 175.5(3) . . ?
N45 Fe3 N36 95.6(3) . . ?
N35 Fe3 N36 80.2(3) . . ?
N45 Fe3 N46 80.7(3) . . ?
N35 Fe3 N46 100.8(3) . . ?
N36 Fe3 N46 87.1(3) . . ?
N45 Fe3 S4 83.31(19) . . ?
N35 Fe3 S4 95.6(2) . . ?
N36 Fe3 S4 99.52(19) . . ?
N46 Fe3 S4 163.2(2) . . ?
N45 Fe3 S3 102.46(19) . . ?
N35 Fe3 S3 82.0(2) . . ?
N36 Fe3 S3 157.8(2) . . ?
N46 Fe3 S3 83.3(2) . . ?
S4 Fe3 S3 95.32(9) . . ?
N42 Fe4 N32 176.2(3) 2_556 . ?
N42 Fe4 N31 102.3(3) 2_556 . ?
N32 Fe4 N31 80.3(3) . . ?
N42 Fe4 N41 80.3(3) 2_556 2_556 ?
N32 Fe4 N41 97.1(3) . 2_556 ?
N31 Fe4 N41 87.2(3) . 2_556 ?
N42 Fe4 S4 84.3(2) 2_556 2_556 ?
N32 Fe4 S4 98.35(19) . 2_556 ?
N31 Fe4 S4 93.30(19) . 2_556 ?
N41 Fe4 S4 164.4(2) 2_556 2_556 ?
N42 Fe4 S3 92.9(2) 2_556 . ?
N32 Fe4 S3 84.1(2) . . ?
N31 Fe4 S3 162.3(2) . . ?
N41 Fe4 S3 86.3(2) 2_556 . ?
S4 Fe4 S3 97.34(9) 2_556 . ?
C38 S3 Fe4 96.3(3) . . ?
C38 S3 Fe3 93.7(3) . . ?
Fe4 S3 Fe3 134.51(10) . . ?
C53 S4 Fe3 97.6(3) . . ?
C53 S4 Fe4 98.3(3) . 2_556 ?
Fe3 S4 Fe4 148.12(11) . 2_556 ?
C31 N31 C35 120.3(8) . . ?
C31 N31 Fe4 125.9(6) . . ?
C35 N31 Fe4 113.8(6) . . ?
C36 N32 N33 119.3(7) . . ?
C36 N32 Fe4 118.4(6) . . ?
N33 N32 Fe4 122.3(6) . . ?
N32 N33 C38 116.3(7) . . ?
C38 N34 N35 111.8(7) . . ?
C39 N35 N34 118.6(7) . . ?
C39 N35 Fe3 118.8(6) . . ?
N34 N35 Fe3 122.3(6) . . ?
C45 N36 C41 117.0(8) . . ?
C45 N36 Fe3 129.3(6) . . ?
C41 N36 Fe3 113.4(6) . . ?
C46 N41 C50 119.0(7) . . ?
C46 N41 Fe4 128.4(6) . 2_556 ?
C50 N41 Fe4 112.6(5) . 2_556 ?
C51 N42 N43 118.0(6) . . ?
C51 N42 Fe4 117.8(5) . 2_556 ?
N43 N42 Fe4 124.2(5) . 2_556 ?
C53 N43 N42 112.5(6) . . ?
C53 N44 N45 111.7(6) . . ?
C54 N45 N44 116.4(6) . . ?
C54 N45 Fe3 118.8(5) . . ?
N44 N45 Fe3 124.4(4) . . ?
C60 N46 C56 118.8(7) . . ?
C60 N46 Fe3 126.8(6) . . ?
C56 N46 Fe3 114.1(5) . . ?
N31 C31 C32 121.5(9) . . ?
C33 C32 C31 121.1(10) . . ?
C32 C33 C34 117.1(9) . . ?
C35 C34 C33 120.4(9) . . ?
N31 C35 C34 119.6(9) . . ?
N31 C35 C36 114.9(8) . . ?
C34 C35 C36 125.5(9) . . ?
N32 C36 C35 112.3(8) . . ?
N32 C36 C37 123.1(8) . . ?
C35 C36 C37 124.6(8) . . ?
N34 C38 N33 122.0(8) . . ?
N34 C38 S3 120.8(7) . . ?
N33 C38 S3 117.2(7) . . ?
N35 C39 C41 112.3(7) . . ?
N35 C39 C40 124.4(8) . . ?
C41 C39 C40 123.3(9) . . ?
N36 C41 C42 121.2(8) . . ?
N36 C41 C39 114.7(8) . . ?
C42 C41 C39 124.1(9) . . ?
C41 C42 C43 119.4(9) . . ?
C44 C43 C42 119.9(10) . . ?
C45 C44 C43 117.5(10) . . ?
N36 C45 C44 125.0(9) . . ?
N41 C46 C47 123.3(9) . . ?
C46 C47 C48 117.8(10) . . ?
C49 C48 C47 118.7(10) . . ?
C48 C49 C50 121.8(9) . . ?
N41 C50 C49 119.3(8) . . ?
N41 C50 C51 114.9(7) . . ?
C49 C50 C51 125.7(8) . . ?
N42 C51 C50 114.2(7) . . ?
N42 C51 C52 123.5(7) . . ?
C50 C51 C52 122.3(7) . . ?
N43 C53 N44 120.7(7) . . ?
N43 C53 S4 120.3(6) . . ?
N44 C53 S4 119.0(6) . . ?
N45 C54 C55 123.5(8) . . ?
N45 C54 C56 111.8(7) . . ?
C55 C54 C56 124.7(7) . . ?
N46 C56 C58 121.2(8) . . ?
N46 C56 C54 114.4(7) . . ?
C58 C56 C54 124.3(8) . . ?
C59 C57 C58 120.7(9) . . ?
C57 C58 C56 118.3(9) . . ?
C57 C59 C60 119.7(9) . . ?
N46 C60 C59 121.2(8) . . ?
Cl11 Fe5 Cl12 108.38(19) . . ?
Cl11 Fe5 Cl13 109.2(2) . . ?
Cl12 Fe5 Cl13 109.01(19) . . ?
Cl11 Fe5 Cl14 106.96(16) . . ?
Cl12 Fe5 Cl14 112.17(15) . . ?
Cl13 Fe5 Cl14 111.07(14) . . ?
Cl7' Fe6 Cl8 79.8(6) . . ?
Cl7' Fe6 Cl6' 103.6(12) . . ?
Cl8 Fe6 Cl6' 110.9(9) . . ?
Cl7' Fe6 Cl6 116.1(6) . . ?
Cl8 Fe6 Cl6 119.9(7) . . ?
Cl6' Fe6 Cl6 15.3(11) . . ?
Cl7' Fe6 Cl5 118.0(9) . . ?
Cl8 Fe6 Cl5 122.2(6) . . ?
Cl6' Fe6 Cl5 115.9(10) . . ?
Cl6 Fe6 Cl5 101.2(4) . . ?
Cl7' Fe6 Cl8' 112.6(6) . . ?
Cl8 Fe6 Cl8' 33.9(4) . . ?
Cl6' Fe6 Cl8' 109.0(7) . . ?
Cl6 Fe6 Cl8' 109.2(5) . . ?
Cl5 Fe6 Cl8' 97.7(5) . . ?
Cl7' Fe6 Cl7 26.0(7) . . ?
Cl8 Fe6 Cl7 101.0(7) . . ?
Cl6' Fe6 Cl7 109.4(9) . . ?
Cl6 Fe6 Cl7 116.5(5) . . ?
Cl5 Fe6 Cl7 93.8(5) . . ?
Cl8' Fe6 Cl7 129.5(4) . . ?
Cl3' Fe7 Cl2' 131.1(8) . . ?
Cl3' Fe7 Cl2 131.4(7) . . ?
Cl2' Fe7 Cl2 19.3(9) . . ?
Cl3' Fe7 Cl3 61.3(6) . . ?
Cl2' Fe7 Cl3 86.6(8) . . ?
Cl2 Fe7 Cl3 102.4(6) . . ?
Cl3' Fe7 Cl1 108.7(6) . . ?
Cl2' Fe7 Cl1 111.2(5) . . ?
Cl2 Fe7 Cl1 119.1(5) . . ?
Cl3 Fe7 Cl1 97.2(3) . . ?
Cl3' Fe7 Cl4 45.7(5) . . ?
Cl2' Fe7 Cl4 116.3(7) . . ?
Cl2 Fe7 Cl4 102.4(5) . . ?
Cl3 Fe7 Cl4 99.8(5) . . ?
Cl1 Fe7 Cl4 130.2(4) . . ?
Cl3' Fe7 Cl4' 103.2(6) . . ?
Cl2' Fe7 Cl4' 103.4(8) . . ?
Cl2 Fe7 Cl4' 85.5(5) . . ?
Cl3 Fe7 Cl4' 164.2(4) . . ?
Cl1 Fe7 Cl4' 90.7(3) . . ?
Cl4 Fe7 Cl4' 64.9(4) . . ?
C65 C66 C61 120.0 . . ?
C66 C65 C64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C64 C63 C62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C62 C61 C66 120.0 . . ?
C65' C66' C61' 120.0 . . ?
C66' C65' C64' 120.0 . . ?
C63' C64' C65' 120.0 . . ?
C62' C63' C64' 120.0 . . ?
C63' C62' C61' 120.0 . . ?
C62' C61' C66' 120.0 . . ?
C72 C71 C76 120.0 . . ?
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 . . ?

_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              22.50
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    1.118
_refine_diff_density_min   -0.833
_refine_diff_density_rms    0.119

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########   END  OF  CIF   ###############