# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Chun-ying Duan'
_publ_contact_author_email       DUANCY@NJU.EDU.CN

_publ_section_title              
;
A Mixed-valence (FeII)2(FeIII)2 Square for Molecular
Expression of Quantum Cellular Automata
;
loop_
_publ_author_name
'Chun-ying Duan.'
'Dong Guo.'
'Cheng He.'
'Yang Liu.'
'Yonggang Zhao.'

# Attachment 'sad.cif'

data_sad
_database_code_depnum_ccdc_archive 'CCDC 650544'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H74 Cl2 Fe4 N24 O9 S4'
_chemical_formula_weight         2178.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pbcn '

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

_cell_length_a                   14.2935(11)
_cell_length_b                   24.0498(19)
_cell_length_c                   28.334(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9740.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6282
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.32

_exptl_crystal_description       block
_exptl_crystal_colour            dark-green
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4464
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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            53653
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         26.77
_reflns_number_total             10301
_reflns_number_gt                6645
_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^)+(0.1650P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10301
_refine_ls_number_parameters     750
_refine_ls_number_restraints     778
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.2430
_refine_ls_wR_factor_gt          0.2221
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.05421(3) -0.004415(17) 0.151501(14) 0.03448(11) Uani 1 1 d . . .
Fe2 Fe -0.19777(3) 0.019534(17) 0.221982(14) 0.03528(11) Uani 1 1 d . . .
S1 S -0.05367(7) 0.02113(4) 0.20005(4) 0.0322(3) Uani 0.6460(9) 1 d PD A 1
S2 S 0.16685(8) -0.01272(5) 0.20486(4) 0.0363(3) Uani 0.6460(9) 1 d PD . 1
S1' S -0.09072(13) 0.02717(8) 0.16554(7) 0.0340(5) Uani 0.3540(9) 1 d PD A 2
S2' S 0.10077(13) -0.00556(7) 0.22400(7) 0.0306(5) Uani 0.3540(9) 1 d PD . 2
N1 N -0.31107(19) 0.03766(14) 0.25738(13) 0.0713(10) Uani 1 1 d . A .
N2 N -0.17836(16) 0.09861(10) 0.22981(9) 0.0410(7) Uani 1 1 d . A .
N3 N -0.10913(17) 0.12764(10) 0.20817(9) 0.0449(7) Uani 1 1 d . . .
N4 N 0.01766(18) 0.11499(10) 0.15960(9) 0.0455(7) Uani 1 1 d . . .
N5 N 0.07125(17) 0.07413(11) 0.14108(8) 0.0423(7) Uani 1 1 d . A .
N6 N 0.1651(2) -0.00770(13) 0.11098(11) 0.0657(9) Uani 1 1 d . A .
N7 N -0.0231(2) -0.02201(13) 0.09723(11) 0.0675(9) Uani 1 1 d . A .
N8 N 0.04173(16) -0.08357(10) 0.16119(8) 0.0381(6) Uani 1 1 d . A .
N9 N 0.08307(18) -0.11235(10) 0.19710(8) 0.0413(7) Uani 1 1 d . . .
N10 N 0.17703(18) -0.10012(10) 0.26207(9) 0.0430(7) Uani 1 1 d . . .
N11 N 0.21735(16) -0.05872(10) 0.28846(9) 0.0408(7) Uani 1 1 d . . .
N12 N 0.2677(2) 0.02354(12) 0.33706(10) 0.0584(8) Uani 1 1 d . . .
C1 C -0.3736(3) -0.0006(2) 0.27412(18) 0.1040(14) Uani 1 1 d U . .
H1A H -0.3708 -0.0373 0.2639 0.125 Uiso 1 1 calc R A .
C2 C -0.4423(3) 0.0159(3) 0.3069(2) 0.1202(16) Uani 1 1 d U A .
H2A H -0.4860 -0.0096 0.3179 0.144 Uiso 1 1 calc R . .
C3 C -0.4443(3) 0.0682(2) 0.3220(2) 0.1114(14) Uani 1 1 d U . .
H3A H -0.4893 0.0790 0.3438 0.134 Uiso 1 1 calc R A .
C4 C -0.3813(3) 0.1060(2) 0.30578(17) 0.0954(13) Uani 1 1 d U A .
H4A H -0.3835 0.1425 0.3167 0.114 Uiso 1 1 calc R . .
C5 C -0.3154(3) 0.09103(18) 0.27391(15) 0.0746(11) Uani 1 1 d U . .
C6 C -0.2389(2) 0.12573(13) 0.25562(12) 0.0537(9) Uani 1 1 d . A .
C7 C -0.22897(18) 0.18355(13) 0.26874(13) 0.0661(11) Uani 1 1 d D . .
C8 C -0.30831(19) 0.21480(10) 0.26767(10) 0.0622(11) Uani 1 1 d D A .
H8A H -0.3636 0.1991 0.2566 0.075 Uiso 1 1 calc RD . .
C9 C -0.3082(2) 0.26865(13) 0.28253(15) 0.1063(18) Uani 1 1 d D . .
H9A H -0.3623 0.2899 0.2805 0.128 Uiso 1 1 calc R A .
C10 C -0.2270(2) 0.29140(18) 0.30057(18) 0.1146(18) Uani 1 1 d DU A .
H10A H -0.2271 0.3277 0.3118 0.138 Uiso 1 1 calc R . .
C11 C -0.1457(3) 0.26032(12) 0.30201(14) 0.1109(17) Uani 1 1 d DU . .
H11A H -0.0910 0.2756 0.3141 0.133 Uiso 1 1 calc RD A .
C12 C -0.1463(2) 0.20646(12) 0.28536(14) 0.0814(13) Uani 1 1 d DU A .
H12A H -0.0915 0.1856 0.2853 0.098 Uiso 1 1 calc R . .
C13 C -0.0516(2) 0.09475(11) 0.18506(12) 0.0454(9) Uani 1 1 d D A .
C14 C 0.1418(2) 0.08967(14) 0.11434(11) 0.0502(9) Uani 1 1 d . . .
C15 C 0.1997(2) 0.04312(16) 0.09895(12) 0.0566(10) Uani 1 1 d . A .
C16 C 0.2087(3) -0.0536(2) 0.09629(16) 0.0917(15) Uani 1 1 d . . .
H16A H 0.1828 -0.0882 0.1030 0.110 Uiso 1 1 calc R A .
C17 C 0.2918(3) -0.0505(2) 0.07120(18) 0.1038(17) Uani 1 1 d . A .
H17A H 0.3216 -0.0830 0.0618 0.125 Uiso 1 1 calc R . .
C18 C 0.3294(3) -0.0011(2) 0.06047(16) 0.0849(15) Uani 1 1 d . . .
H18A H 0.3862 0.0010 0.0446 0.102 Uiso 1 1 calc R A .
C19 C 0.2822(2) 0.04709(19) 0.07350(13) 0.0716(13) Uani 1 1 d . A .
H19A H 0.3058 0.0818 0.0652 0.086 Uiso 1 1 calc R . .
C20 C 0.15889(18) 0.14567(14) 0.09855(14) 0.0744(11) Uani 1 1 d DU A .
C21 C 0.0885(3) 0.17485(12) 0.07634(15) 0.0931(12) Uani 1 1 d DU . .
H21A H 0.0300 0.1586 0.0721 0.112 Uiso 1 1 calc R A .
C22 C 0.1051(2) 0.22862(14) 0.06036(17) 0.1106(13) Uani 1 1 d DU A .
H22A H 0.0583 0.2491 0.0456 0.133 Uiso 1 1 calc R . .
C23 C 0.1933(2) 0.25071(18) 0.06715(18) 0.1197(14) Uani 1 1 d DU . .
H23A H 0.2062 0.2867 0.0571 0.144 Uiso 1 1 calc R A .
C24 C 0.2621(3) 0.22005(13) 0.08853(16) 0.1117(13) Uani 1 1 d DU A .
H24A H 0.3215 0.2355 0.0916 0.134 Uiso 1 1 calc R . .
C25 C 0.2467(2) 0.16747(14) 0.10565(15) 0.0869(12) Uani 1 1 d DU . .
H25A H 0.2932 0.1476 0.1212 0.104 Uiso 1 1 calc R A .
C26 C -0.0602(3) 0.0143(2) 0.06578(16) 0.0936(14) Uani 1 1 d U . .
H26A H -0.0432 0.0515 0.0676 0.112 Uiso 1 1 calc R A .
C27 C -0.1217(4) -0.0021(2) 0.03132(17) 0.1013(16) Uani 1 1 d U A .
H27A H -0.1480 0.0240 0.0110 0.122 Uiso 1 1 calc R . .
C28 C -0.1435(4) -0.0562(2) 0.02739(17) 0.1094(16) Uani 1 1 d U . .
H28A H -0.1853 -0.0677 0.0042 0.131 Uiso 1 1 calc R A .
C29 C -0.1045(3) -0.0953(2) 0.05744(14) 0.0878(14) Uani 1 1 d . A .
H29A H -0.1180 -0.1329 0.0543 0.105 Uiso 1 1 calc R . .
C30 C -0.0441(3) -0.07610(16) 0.09261(12) 0.0628(11) Uani 1 1 d . . .
C31 C -0.0054(2) -0.11157(13) 0.12982(11) 0.0466(9) Uani 1 1 d . A .
C32 C -0.0182(2) -0.17136(12) 0.13048(9) 0.0574(9) Uani 1 1 d DU . .
C33 C 0.0015(3) -0.19653(10) 0.08813(10) 0.0619(10) Uani 1 1 d DU A .
H33A H 0.0231 -0.1765 0.0623 0.074 Uiso 1 1 calc R . .
C34 C -0.0125(3) -0.25237(12) 0.08621(12) 0.0935(13) Uani 1 1 d DU . .
H34A H -0.0029 -0.2700 0.0574 0.112 Uiso 1 1 calc R A .
C35 C -0.0398(3) -0.28473(14) 0.12387(10) 0.0910(14) Uani 1 1 d DU A .
H35A H -0.0460 -0.3231 0.1217 0.109 Uiso 1 1 calc R . .
C36 C -0.0571(3) -0.25626(12) 0.16452(10) 0.0892(15) Uani 1 1 d D . .
H36A H -0.0758 -0.2767 0.1907 0.107 Uiso 1 1 calc R A .
C37 C -0.0490(3) -0.19953(11) 0.16988(12) 0.0678(12) Uani 1 1 d D A .
H37A H -0.0632 -0.1816 0.1980 0.081 Uiso 1 1 calc R . .
C38 C 0.1316(2) -0.07988(11) 0.22530(10) 0.0410(8) Uani 1 1 d D A .
C39 C 0.2692(2) -0.07324(11) 0.32432(11) 0.0506(9) Uani 1 1 d D . .
C40 C 0.2997(2) -0.02593(14) 0.35225(12) 0.0574(10) Uani 1 1 d D A .
C41 C 0.2886(3) 0.06980(18) 0.36203(14) 0.0799(13) Uani 1 1 d . . .
H41A H 0.2672 0.1041 0.3514 0.096 Uiso 1 1 calc R . .
C42 C 0.3402(3) 0.06728(19) 0.40248(14) 0.0863(14) Uani 1 1 d . . .
H42A H 0.3511 0.0995 0.4198 0.104 Uiso 1 1 calc R . .
C43 C 0.3762(3) 0.01753(18) 0.41763(15) 0.0763(13) Uani 1 1 d . A .
H43A H 0.4134 0.0160 0.4445 0.092 Uiso 1 1 calc R . .
C44 C 0.3566(3) -0.02993(17) 0.39276(13) 0.0672(12) Uani 1 1 d . . .
H44A H 0.3803 -0.0641 0.4024 0.081 Uiso 1 1 calc R A .
C45 C 0.2901(3) -0.13176(12) 0.33677(10) 0.0683(14) Uani 0.736(3) 1 d PDU A 1
C46 C 0.3321(3) -0.16790(13) 0.30538(12) 0.0905(16) Uani 0.736(3) 1 d PDU A 1
H46A H 0.3458 -0.1563 0.2748 0.109 Uiso 0.736(3) 1 calc PR A 1
C47 C 0.3540(4) -0.22178(14) 0.31967(12) 0.1009(16) Uani 0.736(3) 1 d PDU A 1
H47A H 0.3824 -0.2463 0.2988 0.121 Uiso 0.736(3) 1 calc PR A 1
C48 C 0.3330(4) -0.23836(16) 0.36494(12) 0.1055(17) Uani 0.736(3) 1 d PDU A 1
H48A H 0.3511 -0.2735 0.3751 0.127 Uiso 0.736(3) 1 calc PR A 1
C49 C 0.2856(4) -0.20354(13) 0.39550(13) 0.1023(19) Uani 0.736(3) 1 d PDU A 1
H49A H 0.2664 -0.2163 0.4249 0.123 Uiso 0.736(3) 1 calc PR A 1
C50 C 0.2671(3) -0.14945(13) 0.38172(11) 0.0714(14) Uani 0.736(3) 1 d PDU A 1
H50A H 0.2391 -0.1249 0.4028 0.086 Uiso 0.736(3) 1 calc PR A 1
C45' C 0.3204(2) -0.12328(13) 0.3336(2) 0.082(3) Uani 0.264(3) 1 d PDU A 2
C46' C 0.4174(2) -0.12377(14) 0.3364(4) 0.097(3) Uani 0.264(3) 1 d PDU A 2
H46B H 0.4521 -0.0928 0.3276 0.117 Uiso 0.264(3) 1 calc PR A 2
C47' C 0.4614(2) -0.17184(13) 0.3527(2) 0.105(3) Uani 0.264(3) 1 d PDU A 2
H47B H 0.5210 -0.1703 0.3658 0.126 Uiso 0.264(3) 1 calc PR A 2
C48' C 0.4139(2) -0.22227(14) 0.3489(5) 0.097(3) Uani 0.264(3) 1 d PDU A 2
H48B H 0.4463 -0.2557 0.3512 0.116 Uiso 0.264(3) 1 calc PR A 2
C49' C 0.3177(2) -0.22222(14) 0.3418(5) 0.086(2) Uani 0.264(3) 1 d PDU A 2
H49B H 0.2855 -0.2556 0.3382 0.103 Uiso 0.264(3) 1 calc PR A 2
C50' C 0.2698(2) -0.17183(14) 0.3400(5) 0.087(2) Uani 0.264(3) 1 d PDU A 2
H50B H 0.2051 -0.1708 0.3430 0.104 Uiso 0.264(3) 1 calc PR A 2
O1W O 0.0933(7) -0.1369(4) 0.0055(3) 0.088(3) Uiso 0.33 1 d P B 1
O1W' O 0.1519(14) -0.1662(8) -0.0137(7) 0.095(6) Uiso 0.17 1 d P C 2
Cl1 Cl 0.48817(8) -0.12597(4) 0.49372(4) 0.0816(4) Uani 1 1 d DU . .
O1 O 0.5806(2) -0.14692(16) 0.50225(15) 0.1353(14) Uani 1 1 d DU D 1
O2 O 0.4138(4) -0.1548(3) 0.5091(3) 0.134(2) Uani 0.431(3) 1 d PDU D 1
O3 O 0.4904(6) -0.1366(3) 0.44097(19) 0.123(2) Uani 0.431(3) 1 d PDU D 1
O4 O 0.4871(6) -0.0675(2) 0.4959(3) 0.118(2) Uani 0.431(3) 1 d PDU D 1
O2' O 0.4656(4) -0.1212(2) 0.54500(16) 0.1111(19) Uani 0.569(3) 1 d PDU D 2
O3' O 0.4346(4) -0.1675(2) 0.4779(2) 0.143(2) Uani 0.569(3) 1 d PDU D 2
O4' O 0.4898(5) -0.0729(2) 0.4768(2) 0.123(2) Uani 0.569(3) 1 d PDU D 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0331(2) 0.0369(2) 0.0335(2) 0.00389(16) -0.00199(17) 0.00615(16)
Fe2 0.02790(19) 0.0380(2) 0.0400(2) -0.00356(18) -0.00418(17) 0.00276(16)
S1 0.0311(5) 0.0273(5) 0.0381(6) 0.0009(4) -0.0022(4) 0.0028(4)
S2 0.0311(5) 0.0414(6) 0.0362(6) 0.0038(5) -0.0025(5) 0.0036(4)
S1' 0.0318(9) 0.0343(10) 0.0359(10) 0.0024(8) -0.0005(8) 0.0034(8)
S2' 0.0311(9) 0.0288(9) 0.0320(10) 0.0025(7) -0.0042(8) 0.0017(7)
N1 0.0409(15) 0.076(2) 0.097(2) -0.0190(19) 0.0218(16) 0.0005(14)
N2 0.0361(12) 0.0364(13) 0.0504(14) -0.0023(11) -0.0066(11) 0.0084(10)
N3 0.0441(13) 0.0313(13) 0.0592(15) -0.0004(11) -0.0030(12) 0.0097(10)
N4 0.0490(14) 0.0324(12) 0.0552(16) 0.0069(11) 0.0012(13) 0.0040(11)
N5 0.0385(12) 0.0456(14) 0.0427(13) 0.0104(11) -0.0034(11) 0.0024(11)
N6 0.0628(17) 0.0622(19) 0.0721(19) 0.0109(15) 0.0304(16) 0.0130(15)
N7 0.0852(19) 0.0518(17) 0.0656(18) 0.0058(14) -0.0391(16) -0.0023(16)
N8 0.0436(13) 0.0348(12) 0.0359(12) -0.0031(10) -0.0028(11) 0.0117(10)
N9 0.0516(13) 0.0309(12) 0.0414(13) -0.0020(10) -0.0120(11) 0.0120(11)
N10 0.0503(14) 0.0354(13) 0.0433(13) -0.0003(11) -0.0145(12) 0.0085(11)
N11 0.0374(12) 0.0423(14) 0.0428(13) 0.0015(11) -0.0049(11) 0.0071(11)
N12 0.0622(16) 0.0517(17) 0.0612(17) -0.0023(13) -0.0272(14) -0.0070(14)
C1 0.073(2) 0.100(3) 0.139(3) -0.021(2) 0.054(2) -0.011(2)
C2 0.082(2) 0.132(3) 0.146(3) -0.020(3) 0.060(2) -0.018(2)
C3 0.080(2) 0.117(3) 0.137(3) -0.029(3) 0.048(2) 0.006(2)
C4 0.064(2) 0.107(3) 0.115(3) -0.028(2) 0.029(2) 0.010(2)
C5 0.0507(18) 0.074(2) 0.099(2) -0.018(2) 0.0141(18) 0.0192(17)
C6 0.0500(18) 0.0530(19) 0.058(2) -0.0086(16) -0.0058(16) 0.0175(15)
C7 0.079(2) 0.0499(19) 0.069(2) -0.0071(17) 0.002(2) 0.0318(17)
C8 0.0587(19) 0.0478(18) 0.080(2) -0.0053(17) -0.0015(18) 0.0326(15)
C9 0.124(3) 0.076(3) 0.119(4) 0.001(3) 0.012(3) 0.062(2)
C10 0.128(3) 0.094(3) 0.122(3) -0.013(2) -0.017(3) 0.023(3)
C11 0.119(3) 0.084(3) 0.130(3) -0.020(2) -0.020(3) 0.015(2)
C12 0.089(2) 0.059(2) 0.096(2) -0.0150(19) -0.024(2) 0.0205(19)
C13 0.0425(16) 0.0293(14) 0.065(2) 0.0028(14) -0.0050(15) -0.0006(12)
C14 0.0452(17) 0.0532(19) 0.0522(18) 0.0165(15) -0.0005(15) -0.0047(14)
C15 0.0438(17) 0.075(2) 0.0509(19) 0.0187(17) 0.0050(15) -0.0024(16)
C16 0.081(2) 0.076(3) 0.118(3) -0.003(2) 0.052(2) 0.018(2)
C17 0.095(3) 0.106(4) 0.110(3) 0.000(3) 0.053(3) 0.031(3)
C18 0.056(2) 0.121(4) 0.078(3) 0.002(3) 0.022(2) 0.007(2)
C19 0.0501(19) 0.110(3) 0.055(2) 0.020(2) 0.0060(18) -0.007(2)
C20 0.0639(19) 0.074(2) 0.086(2) 0.0332(18) 0.0034(18) -0.0086(18)
C21 0.080(2) 0.085(2) 0.114(2) 0.058(2) -0.016(2) -0.006(2)
C22 0.108(2) 0.100(2) 0.124(2) 0.040(2) -0.004(2) -0.006(2)
C23 0.117(2) 0.105(2) 0.138(2) 0.033(2) 0.000(2) -0.015(2)
C24 0.099(2) 0.103(2) 0.133(2) 0.021(2) -0.002(2) -0.029(2)
C25 0.064(2) 0.085(2) 0.111(2) 0.040(2) -0.006(2) -0.0266(18)
C26 0.115(3) 0.085(3) 0.080(2) 0.017(2) -0.042(2) 0.003(2)
C27 0.115(3) 0.095(3) 0.095(3) 0.018(2) -0.044(2) 0.004(2)
C28 0.123(3) 0.111(3) 0.094(3) -0.004(2) -0.046(2) 0.000(2)
C29 0.113(3) 0.082(3) 0.068(2) -0.006(2) -0.053(2) 0.003(3)
C30 0.074(2) 0.059(2) 0.055(2) -0.0064(17) -0.0230(18) 0.0110(18)
C31 0.0500(17) 0.0423(16) 0.0474(18) -0.0072(14) -0.0093(15) 0.0087(14)
C32 0.0624(18) 0.0474(17) 0.0626(19) -0.0173(16) -0.0142(17) 0.0069(15)
C33 0.080(2) 0.0489(17) 0.0563(18) -0.0263(15) -0.0077(17) 0.0057(16)
C34 0.108(3) 0.070(2) 0.102(3) -0.040(2) -0.006(2) 0.012(2)
C35 0.106(3) 0.056(2) 0.110(3) -0.035(2) -0.015(3) 0.004(2)
C36 0.090(3) 0.066(3) 0.111(3) 0.007(3) -0.012(3) -0.015(2)
C37 0.078(2) 0.050(2) 0.076(2) -0.0133(19) -0.007(2) 0.0053(18)
C38 0.0502(17) 0.0326(15) 0.0403(16) 0.0023(13) -0.0059(14) 0.0085(13)
C39 0.0521(17) 0.0557(19) 0.0441(17) -0.0028(15) -0.0200(15) 0.0130(15)
C40 0.058(2) 0.059(2) 0.055(2) 0.0087(17) -0.0197(17) 0.0091(17)
C41 0.108(3) 0.062(2) 0.070(2) 0.001(2) -0.044(2) -0.017(2)
C42 0.103(3) 0.081(3) 0.075(3) -0.005(2) -0.037(2) -0.031(2)
C43 0.077(3) 0.090(3) 0.062(2) 0.016(2) -0.026(2) -0.023(2)
C44 0.064(2) 0.073(3) 0.064(2) 0.001(2) -0.0269(19) -0.003(2)
C45 0.066(2) 0.070(3) 0.069(3) -0.008(2) -0.043(2) 0.026(2)
C46 0.110(3) 0.076(3) 0.085(3) -0.002(3) -0.038(3) 0.040(3)
C47 0.105(3) 0.093(3) 0.105(3) -0.002(2) -0.013(2) 0.015(2)
C48 0.110(3) 0.099(3) 0.107(3) 0.014(2) -0.027(2) 0.009(2)
C49 0.118(4) 0.083(3) 0.107(4) 0.031(3) -0.028(3) 0.010(3)
C50 0.080(3) 0.058(3) 0.076(3) 0.022(2) -0.025(3) 0.007(2)
C45' 0.078(5) 0.078(5) 0.089(5) 0.005(5) -0.032(5) 0.036(4)
C46' 0.088(5) 0.090(6) 0.113(6) 0.011(5) -0.023(5) 0.017(5)
C47' 0.105(5) 0.096(5) 0.113(5) 0.002(5) -0.015(5) 0.024(5)
C48' 0.105(5) 0.086(5) 0.099(5) 0.016(5) -0.020(5) 0.022(5)
C49' 0.095(4) 0.075(4) 0.088(4) 0.025(4) -0.025(4) 0.011(4)
C50' 0.087(4) 0.076(4) 0.097(4) 0.011(4) -0.026(4) 0.021(4)
Cl1 0.0903(7) 0.0569(6) 0.0976(8) 0.0113(5) -0.0055(6) -0.0034(5)
O1 0.125(3) 0.126(3) 0.155(3) 0.009(2) -0.014(2) 0.029(2)
O2 0.138(4) 0.134(5) 0.131(5) -0.010(4) 0.004(4) -0.008(4)
O3 0.143(5) 0.119(4) 0.108(4) -0.015(4) -0.025(4) 0.028(4)
O4 0.149(5) 0.102(4) 0.102(4) -0.020(4) 0.001(4) 0.025(4)
O2' 0.123(4) 0.104(4) 0.106(4) 0.024(3) 0.005(3) 0.023(3)
O3' 0.153(4) 0.141(4) 0.136(4) -0.026(4) -0.013(4) -0.032(4)
O4' 0.149(4) 0.106(4) 0.115(4) 0.038(3) -0.014(4) 0.015(3)

_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 N5 1.927(3) . ?
Fe1 N8 1.932(2) . ?
Fe1 N7 1.940(3) . ?
Fe1 N6 1.959(3) . ?
Fe1 S1 2.1559(11) . ?
Fe1 S2' 2.1595(19) . ?
Fe1 S2 2.2175(12) . ?
Fe1 S1' 2.242(2) . ?
Fe2 N11 1.926(3) 3 ?
Fe2 N2 1.935(2) . ?
Fe2 N12 1.951(3) 3 ?
Fe2 N1 1.954(3) . ?
Fe2 S2' 2.1516(19) 3 ?
Fe2 S1 2.1517(11) . ?
Fe2 S1' 2.221(2) . ?
Fe2 S2 2.2571(12) 3 ?
S1 C13 1.821(3) . ?
S2 C38 1.788(3) . ?
S2 Fe2 2.2571(12) 3 ?
S1' C13 1.806(3) . ?
S2' C38 1.841(3) . ?
S2' Fe2 2.1516(19) 3 ?
N1 C1 1.367(6) . ?
N1 C5 1.368(5) . ?
N2 C6 1.307(4) . ?
N2 N3 1.357(3) . ?
N3 C13 1.316(4) . ?
N4 C13 1.318(4) . ?
N4 N5 1.352(3) . ?
N5 C14 1.315(4) . ?
N6 C16 1.333(5) . ?
N6 C15 1.362(5) . ?
N7 C30 1.341(5) . ?
N7 C26 1.355(5) . ?
N8 C31 1.303(4) . ?
N8 N9 1.365(3) . ?
N9 C38 1.315(4) . ?
N10 C38 1.321(4) . ?
N10 N11 1.372(3) . ?
N11 C39 1.305(4) . ?
N11 Fe2 1.926(3) 3 ?
N12 C40 1.345(4) . ?
N12 C41 1.352(5) . ?
N12 Fe2 1.951(3) 3 ?
C1 C2 1.408(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.328(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.361(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.354(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.470(5) . ?
C6 C7 1.446(4) . ?
C7 C8 1.361(3) . ?
C7 C12 1.386(4) . ?
C8 C9 1.362(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.380(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.383(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.379(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C14 C20 1.440(5) . ?
C14 C15 1.459(5) . ?
C15 C19 1.385(5) . ?
C16 C17 1.386(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.341(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.391(6) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C25 1.375(4) . ?
C20 C21 1.379(4) . ?
C21 C22 1.390(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.383(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.370(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.372(4) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.372(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.345(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.385(6) . ?
C28 H28A 0.9300 . ?
C29 C30 1.397(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.464(5) . ?
C31 C32 1.449(4) . ?
C32 C33 1.373(3) . ?
C32 C37 1.378(4) . ?
C33 C34 1.359(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.377(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.363(4) . ?
C35 H35A 0.9300 . ?
C36 C37 1.378(3) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C39 C45' 1.433(4) . ?
C39 C40 1.453(4) . ?
C39 C45 1.481(4) . ?
C40 C44 1.410(5) . ?
C41 C42 1.365(6) . ?
C41 H41A 0.9300 . ?
C42 C43 1.371(6) . ?
C42 H42A 0.9300 . ?
C43 C44 1.370(6) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 C46 1.381(4) . ?
C45 C50 1.383(4) . ?
C46 C47 1.393(4) . ?
C46 H46A 0.9300 . ?
C47 C48 1.376(4) . ?
C47 H47A 0.9300 . ?
C48 C49 1.382(4) . ?
C48 H48A 0.9300 . ?
C49 C50 1.384(4) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C45' C50' 1.385(4) . ?
C45' C46' 1.389(4) . ?
C46' C47' 1.395(4) . ?
C46' H46B 0.9300 . ?
C47' C48' 1.394(4) . ?
C47' H47B 0.9300 . ?
C48' C49' 1.389(4) . ?
C48' H48B 0.9300 . ?
C49' C50' 1.393(4) . ?
C49' H49B 0.9300 . ?
C50' H50B 0.9300 . ?
Cl1 O3' 1.337(5) . ?
Cl1 O2 1.341(6) . ?
Cl1 O4' 1.363(5) . ?
Cl1 O4 1.407(5) . ?
Cl1 O1 1.434(3) . ?
Cl1 O2' 1.493(5) . ?
Cl1 O3 1.517(5) . ?

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
N5 Fe1 N8 177.93(10) . . ?
N5 Fe1 N7 99.46(12) . . ?
N8 Fe1 N7 81.09(11) . . ?
N5 Fe1 N6 81.23(11) . . ?
N8 Fe1 N6 96.79(11) . . ?
N7 Fe1 N6 89.31(14) . . ?
N5 Fe1 S1 84.77(8) . . ?
N8 Fe1 S1 97.13(8) . . ?
N7 Fe1 S1 99.22(10) . . ?
N6 Fe1 S1 164.64(10) . . ?
N5 Fe1 S2' 96.85(9) . . ?
N8 Fe1 S2' 83.15(8) . . ?
N7 Fe1 S2' 157.90(11) . . ?
N6 Fe1 S2' 107.91(11) . . ?
S1 Fe1 S2' 67.48(6) . . ?
N5 Fe1 S2 95.80(8) . . ?
N8 Fe1 S2 83.18(7) . . ?
N7 Fe1 S2 159.09(10) . . ?
N6 Fe1 S2 78.95(10) . . ?
S1 Fe1 S2 96.31(4) . . ?
S2' Fe1 S2 29.14(6) . . ?
N5 Fe1 S1' 79.16(9) . . ?
N8 Fe1 S1' 102.91(9) . . ?
N7 Fe1 S1' 71.83(11) . . ?
N6 Fe1 S1' 149.93(11) . . ?
S1 Fe1 S1' 29.46(6) . . ?
S2' Fe1 S1' 96.91(7) . . ?
S2 Fe1 S1' 125.48(6) . . ?
N11 Fe2 N2 177.74(10) 3 . ?
N11 Fe2 N12 80.92(11) 3 3 ?
N2 Fe2 N12 97.08(11) . 3 ?
N11 Fe2 N1 100.16(12) 3 . ?
N2 Fe2 N1 80.83(12) . . ?
N12 Fe2 N1 90.26(14) 3 . ?
N11 Fe2 S2' 85.92(9) 3 3 ?
N2 Fe2 S2' 95.84(9) . 3 ?
N12 Fe2 S2' 162.54(10) 3 3 ?
N1 Fe2 S2' 103.38(12) . 3 ?
N11 Fe2 S1 96.45(8) 3 . ?
N2 Fe2 S1 83.01(8) . . ?
N12 Fe2 S1 104.00(10) 3 . ?
N1 Fe2 S1 159.63(10) . . ?
S2' Fe2 S1 66.02(6) 3 . ?
N11 Fe2 S1' 94.03(9) 3 . ?
N2 Fe2 S1' 84.40(9) . . ?
N12 Fe2 S1' 74.42(10) 3 . ?
N1 Fe2 S1' 157.23(12) . . ?
S2' Fe2 S1' 95.25(7) 3 . ?
S1 Fe2 S1' 29.67(6) . . ?
N11 Fe2 S2 80.42(8) 3 3 ?
N2 Fe2 S2 101.80(8) . 3 ?
N12 Fe2 S2 154.79(9) 3 3 ?
N1 Fe2 S2 76.56(11) . 3 ?
S2' Fe2 S2 28.84(6) 3 3 ?
S1 Fe2 S2 94.81(4) . 3 ?
S1' Fe2 S2 123.70(6) . 3 ?
C13 S1 Fe2 95.76(11) . . ?
C13 S1 Fe1 96.69(11) . . ?
Fe2 S1 Fe1 149.75(6) . . ?
C38 S2 Fe1 95.61(10) . . ?
C38 S2 Fe2 93.91(10) . 3 ?
Fe1 S2 Fe2 137.51(5) . 3 ?
C13 S1' Fe2 93.86(13) . . ?
C13 S1' Fe1 94.19(12) . . ?
Fe2 S1' Fe1 137.42(9) . . ?
C38 S2' Fe2 95.95(12) . 3 ?
C38 S2' Fe1 96.04(12) . . ?
Fe2 S2' Fe1 150.66(10) 3 . ?
C1 N1 C5 118.9(4) . . ?
C1 N1 Fe2 124.7(3) . . ?
C5 N1 Fe2 115.0(2) . . ?
C6 N2 N3 118.6(3) . . ?
C6 N2 Fe2 117.4(2) . . ?
N3 N2 Fe2 123.95(18) . . ?
C13 N3 N2 111.8(2) . . ?
C13 N4 N5 111.7(2) . . ?
C14 N5 N4 116.8(3) . . ?
C14 N5 Fe1 117.6(2) . . ?
N4 N5 Fe1 125.53(19) . . ?
C16 N6 C15 119.7(3) . . ?
C16 N6 Fe1 126.5(3) . . ?
C15 N6 Fe1 113.9(2) . . ?
C30 N7 C26 118.2(3) . . ?
C30 N7 Fe1 114.6(2) . . ?
C26 N7 Fe1 127.1(3) . . ?
C31 N8 N9 118.1(2) . . ?
C31 N8 Fe1 117.4(2) . . ?
N9 N8 Fe1 124.45(18) . . ?
C38 N9 N8 112.3(2) . . ?
C38 N10 N11 111.7(2) . . ?
C39 N11 N10 117.9(2) . . ?
C39 N11 Fe2 117.6(2) . 3 ?
N10 N11 Fe2 124.37(18) . 3 ?
C40 N12 C41 119.1(3) . . ?
C40 N12 Fe2 113.9(2) . 3 ?
C41 N12 Fe2 127.0(3) . 3 ?
N1 C1 C2 119.7(5) . . ?
N1 C1 H1A 120.2 . . ?
C2 C1 H1A 120.2 . . ?
C3 C2 C1 119.6(5) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 120.7(5) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 N1 120.7(4) . . ?
C4 C5 C6 127.0(4) . . ?
N1 C5 C6 112.2(3) . . ?
N2 C6 C7 124.0(3) . . ?
N2 C6 C5 114.0(3) . . ?
C7 C6 C5 121.9(3) . . ?
C8 C7 C12 119.9(3) . . ?
C8 C7 C6 116.3(3) . . ?
C12 C7 C6 123.6(3) . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C7 119.7(3) . . ?
C11 C12 H12A 120.2 . . ?
C7 C12 H12A 120.2 . . ?
N3 C13 N4 121.3(3) . . ?
N3 C13 S1' 120.0(2) . . ?
N4 C13 S1' 113.4(2) . . ?
N3 C13 S1 117.3(2) . . ?
N4 C13 S1 119.9(2) . . ?
S1' C13 S1 36.03(9) . . ?
N5 C14 C20 125.1(3) . . ?
N5 C14 C15 112.9(3) . . ?
C20 C14 C15 121.9(3) . . ?
N6 C15 C19 120.1(4) . . ?
N6 C15 C14 114.1(3) . . ?
C19 C15 C14 125.9(4) . . ?
N6 C16 C17 121.1(4) . . ?
N6 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 118.9(4) . . ?
C17 C18 H18A 120.5 . . ?
C19 C18 H18A 120.5 . . ?
C15 C19 C18 119.6(4) . . ?
C15 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C25 C20 C21 122.6(3) . . ?
C25 C20 C14 117.8(3) . . ?
C21 C20 C14 119.6(3) . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C23 C22 C21 117.9(4) . . ?
C23 C22 H22A 121.1 . . ?
C21 C22 H22A 121.1 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 122.5(4) . . ?
C23 C24 H24A 118.7 . . ?
C25 C24 H24A 118.7 . . ?
C24 C25 C20 116.5(3) . . ?
C24 C25 H25A 121.7 . . ?
C20 C25 H25A 121.7 . . ?
N7 C26 C27 122.3(4) . . ?
N7 C26 H26A 118.8 . . ?
C27 C26 H26A 118.8 . . ?
C28 C27 C26 119.0(5) . . ?
C28 C27 H27A 120.5 . . ?
C26 C27 H27A 120.5 . . ?
C27 C28 C29 120.9(5) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C28 C29 C30 117.6(4) . . ?
C28 C29 H29A 121.2 . . ?
C30 C29 H29A 121.2 . . ?
N7 C30 C29 121.9(4) . . ?
N7 C30 C31 114.2(3) . . ?
C29 C30 C31 123.6(4) . . ?
N8 C31 C32 124.7(3) . . ?
N8 C31 C30 112.7(3) . . ?
C32 C31 C30 122.7(3) . . ?
C33 C32 C37 123.8(3) . . ?
C33 C32 C31 113.6(3) . . ?
C37 C32 C31 122.6(3) . . ?
C34 C33 C32 116.2(3) . . ?
C34 C33 H33A 121.9 . . ?
C32 C33 H33A 121.9 . . ?
C33 C34 C35 124.7(3) . . ?
C33 C34 H34A 117.7 . . ?
C35 C34 H34A 117.7 . . ?
C36 C35 C34 115.0(3) . . ?
C36 C35 H35A 122.5 . . ?
C34 C35 H35A 122.5 . . ?
C35 C36 C37 125.1(3) . . ?
C35 C36 H36A 117.4 . . ?
C37 C36 H36A 117.4 . . ?
C36 C37 C32 115.1(3) . . ?
C36 C37 H37A 122.4 . . ?
C32 C37 H37A 122.4 . . ?
N9 C38 N10 121.3(2) . . ?
N9 C38 S2 119.2(2) . . ?
N10 C38 S2 116.8(2) . . ?
N9 C38 S2' 116.0(2) . . ?
N10 C38 S2' 119.4(2) . . ?
S2 C38 S2' 35.33(9) . . ?
N11 C39 C45' 131.1(3) . . ?
N11 C39 C40 112.6(3) . . ?
C45' C39 C40 113.9(3) . . ?
N11 C39 C45 123.7(3) . . ?
C45' C39 C45 19.1(2) . . ?
C40 C39 C45 123.6(3) . . ?
N12 C40 C44 121.1(3) . . ?
N12 C40 C39 114.6(3) . . ?
C44 C40 C39 124.3(3) . . ?
N12 C41 C42 121.5(4) . . ?
N12 C41 H41A 119.3 . . ?
C42 C41 H41A 119.3 . . ?
C41 C42 C43 120.3(4) . . ?
C41 C42 H42A 119.9 . . ?
C43 C42 H42A 119.9 . . ?
C42 C43 C44 119.3(4) . . ?
C42 C43 H43A 120.3 . . ?
C44 C43 H43A 120.3 . . ?
C43 C44 C40 118.7(4) . . ?
C43 C44 H44A 120.7 . . ?
C40 C44 H44A 120.7 . . ?
C46 C45 C50 120.2(3) . . ?
C46 C45 C39 122.2(3) . . ?
C50 C45 C39 117.6(3) . . ?
C45 C46 C47 119.7(3) . . ?
C45 C46 H46A 120.1 . . ?
C47 C46 H46A 120.1 . . ?
C48 C47 C46 119.5(3) . . ?
C48 C47 H47A 120.3 . . ?
C46 C47 H47A 120.3 . . ?
C47 C48 C49 121.0(3) . . ?
C47 C48 H48A 119.5 . . ?
C49 C48 H48A 119.5 . . ?
C48 C49 C50 119.1(3) . . ?
C48 C49 H49A 120.4 . . ?
C50 C49 H49A 120.4 . . ?
C45 C50 C49 120.3(3) . . ?
C45 C50 H50A 119.9 . . ?
C49 C50 H50A 119.9 . . ?
C50' C45' C46' 120.4(3) . . ?
C50' C45' C39 117.8(3) . . ?
C46' C45' C39 121.8(3) . . ?
C45' C46' C47' 118.5(3) . . ?
C45' C46' H46B 120.8 . . ?
C47' C46' H46B 120.8 . . ?
C48' C47' C46' 118.4(4) . . ?
C48' C47' H47B 120.8 . . ?
C46' C47' H47B 120.8 . . ?
C49' C48' C47' 119.5(3) . . ?
C49' C48' H48B 120.2 . . ?
C47' C48' H48B 120.2 . . ?
C48' C49' C50' 119.5(3) . . ?
C48' C49' H49B 120.3 . . ?
C50' C49' H49B 120.3 . . ?
C45' C50' C49' 118.8(3) . . ?
C45' C50' H50B 120.6 . . ?
C49' C50' H50B 120.6 . . ?
O3' Cl1 O2 43.0(4) . . ?
O3' Cl1 O4' 126.2(4) . . ?
O2 Cl1 O4' 127.7(5) . . ?
O3' Cl1 O4 139.0(4) . . ?
O2 Cl1 O4 119.5(5) . . ?
O4' Cl1 O4 23.2(4) . . ?
O3' Cl1 O1 108.8(3) . . ?
O2 Cl1 O1 119.6(4) . . ?
O4' Cl1 O1 111.9(4) . . ?
O4 Cl1 O1 110.7(4) . . ?
O3' Cl1 O2' 105.1(4) . . ?
O2 Cl1 O2' 63.4(4) . . ?
O4' Cl1 O2' 105.9(3) . . ?
O4 Cl1 O2' 83.0(4) . . ?
O1 Cl1 O2' 93.5(3) . . ?
O3' Cl1 O3 63.6(4) . . ?
O2 Cl1 O3 104.4(4) . . ?
O4' Cl1 O3 79.1(4) . . ?
O4 Cl1 O3 102.2(4) . . ?
O1 Cl1 O3 95.0(3) . . ?
O2' Cl1 O3 167.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.77
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.118