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

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

data_H2PIM
_database_code_depnum_ccdc_archive 'CCDC 1054175'
_audit_update_record             
;
2015-03-16 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        H2PIM
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44.75 H39.49 Cl0.25 N2 O5.87 S'
_chemical_formula_weight         740.25

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   11.961(2)
_cell_length_b                   14.415(3)
_cell_length_c                   42.946(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7404(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9811
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.05

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3114
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            133257
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         27.31
_reflns_number_total             16578
_reflns_number_gt                14455
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0812P)²+18.1811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(9)
_refine_ls_number_reflns         16578
_refine_ls_number_parameters     1005
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.2000
_refine_ls_wR_factor_gt          0.1937
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1S C -0.1577(5) 0.4177(4) 0.12379(15) 0.0442(14) Uani 1 1 d D . .
H1S1 H -0.1853 0.3539 0.1219 0.066 Uiso 1 1 calc R . .
H1S2 H -0.1818 0.4539 0.1057 0.066 Uiso 1 1 calc R . .
H1S3 H -0.1879 0.4457 0.1428 0.066 Uiso 1 1 calc R . .
C2S C -0.0329(5) 0.4169(4) 0.12535(12) 0.0371(13) Uani 1 1 d D . .
C3S C 0.0243(5) 0.5088(4) 0.13022(14) 0.0449(15) Uani 1 1 d D . .
H3S1 H 0.1055 0.4996 0.1308 0.067 Uiso 0.50 1 calc PR . .
H3S2 H -0.0005 0.5359 0.1500 0.067 Uiso 0.50 1 calc PR . .
H3S3 H 0.0052 0.5508 0.1131 0.067 Uiso 0.50 1 calc PR . .
H3S4 H -0.0320 0.5580 0.1318 0.067 Uiso 0.50 1 calc PR . .
H3S5 H 0.0739 0.5216 0.1126 0.067 Uiso 0.50 1 calc PR . .
H3S6 H 0.0683 0.5067 0.1495 0.067 Uiso 0.50 1 calc PR . .
O1S O 0.0186(5) 0.3457(3) 0.12307(12) 0.0647(15) Uani 1 1 d D . .
C4S C 0.0227(10) 1.0229(11) -0.1279(3) 0.108(4) Uani 0.746(7) 1 d PDU A 1
H4S1 H 0.0939 1.0566 -0.1269 0.162 Uiso 0.373(3) 1 calc PR A 1
H4S2 H 0.0165 0.9914 -0.1480 0.162 Uiso 0.373(3) 1 calc PR A 1
H4S3 H 0.0199 0.9769 -0.1111 0.162 Uiso 0.373(3) 1 calc PR A 1
H4S4 H -0.0070 0.9600 -0.1304 0.162 Uiso 0.373(3) 1 calc PR A 1
H4S5 H 0.0704 1.0252 -0.1093 0.162 Uiso 0.373(3) 1 calc PR A 1
H4S6 H 0.0669 1.0397 -0.1462 0.162 Uiso 0.373(3) 1 calc PR A 1
C5S C -0.0711(7) 1.0892(9) -0.1243(2) 0.067(2) Uani 0.746(7) 1 d PDU A 1
C6S C -0.1875(7) 1.0545(7) -0.1254(2) 0.057(2) Uani 0.746(7) 1 d PDU A 1
H6S1 H -0.2394 1.1066 -0.1232 0.086 Uiso 0.373(3) 1 calc PR A 1
H6S2 H -0.1995 1.0103 -0.1084 0.086 Uiso 0.373(3) 1 calc PR A 1
H6S3 H -0.2005 1.0235 -0.1454 0.086 Uiso 0.373(3) 1 calc PR A 1
H6S4 H -0.1869 0.9869 -0.1281 0.086 Uiso 0.373(3) 1 calc PR A 1
H6S5 H -0.2268 1.0833 -0.1429 0.086 Uiso 0.373(3) 1 calc PR A 1
H6S6 H -0.2257 1.0701 -0.1059 0.086 Uiso 0.373(3) 1 calc PR A 1
O2S O -0.0493(8) 1.1709(7) -0.1206(2) 0.114(3) Uani 0.746(7) 1 d PDU A 1
C1D C -0.1233(17) 1.0194(12) -0.1283(7) 0.054(2) Uani 0.254(7) 1 d PD A 2
H1D1 H -0.1635 0.9921 -0.1103 0.065 Uiso 0.254(7) 1 calc PR A 2
H1D2 H -0.1675 1.0071 -0.1473 0.065 Uiso 0.254(7) 1 calc PR A 2
Cl1D Cl -0.1085(7) 1.1414(6) -0.12283(18) 0.054(2) Uani 0.254(7) 1 d PD A 2
Cl2D Cl 0.0089(7) 0.9687(5) -0.1317(2) 0.054(2) Uani 0.254(7) 1 d PD A 2
S1 S 0.18964(8) 0.07939(7) 0.10884(2) 0.0164(2) Uani 1 1 d . . .
S2 S 0.18949(8) 1.39074(7) -0.11168(2) 0.0164(2) Uani 1 1 d . . .
O1 O -0.0046(3) 0.4740(2) 0.05111(7) 0.0214(6) Uani 1 1 d D . .
H91O H 0.031(4) 0.425(2) 0.0537(12) 0.026 Uiso 1 1 d D . .
O2 O -0.0161(2) 0.4106(2) 0.20158(7) 0.0212(6) Uani 1 1 d . . .
H2 H 0.0441 0.3900 0.1943 0.032 Uiso 1 1 calc R . .
O3 O -0.0714(3) 1.0128(2) -0.05235(7) 0.0219(7) Uani 1 1 d D . .
H93O H -0.024(4) 1.054(3) -0.0542(12) 0.026 Uiso 1 1 d D . .
O4 O -0.0823(3) 1.0685(2) -0.20183(7) 0.0218(7) Uani 1 1 d D . .
H94O H -0.043(4) 1.111(3) -0.1950(12) 0.026 Uiso 1 1 d D . .
O5 O 0.2369(3) -0.0114(2) 0.10492(7) 0.0243(7) Uani 1 1 d . . .
O6 O 0.0703(2) 0.0903(2) 0.10874(7) 0.0214(6) Uani 1 1 d . . .
O7 O -0.2239(3) 0.6542(2) 0.13734(7) 0.0220(6) Uani 1 1 d . . .
O8 O 0.2602(3) 1.4716(2) -0.10930(8) 0.0242(7) Uani 1 1 d . . .
O9 O 0.0706(2) 1.4016(2) -0.11051(7) 0.0210(6) Uani 1 1 d . . .
O10 O -0.2304(3) 0.7921(2) -0.13910(7) 0.0195(6) Uani 1 1 d . . .
N1 N 0.1566(3) 0.3621(2) 0.03824(8) 0.0165(7) Uani 1 1 d . . .
N2 N 0.1460(3) 0.2915(3) 0.20345(8) 0.0187(7) Uani 1 1 d . . .
N3 N 0.0923(3) 1.1234(3) -0.03914(8) 0.0188(7) Uani 1 1 d . . .
N4 N 0.0792(3) 1.1878(3) -0.20414(9) 0.0191(7) Uani 1 1 d . . .
C101 C 0.2446(3) 0.1520(3) 0.07954(9) 0.0150(8) Uani 1 1 d . . .
C102 C 0.1842(3) 0.2297(3) 0.07097(9) 0.0165(8) Uani 1 1 d . . .
H102 H 0.1156 0.2441 0.0810 0.020 Uiso 1 1 calc R . .
C103 C 0.2254(3) 0.2869(3) 0.04734(9) 0.0151(8) Uani 1 1 d . . .
C104 C 0.3294(3) 0.2668(3) 0.03381(10) 0.0187(8) Uani 1 1 d . . .
H104 H 0.3590 0.3065 0.0182 0.022 Uiso 1 1 calc R . .
C105 C 0.3883(3) 0.1904(3) 0.04305(10) 0.0215(9) Uani 1 1 d . . .
H105 H 0.4589 0.1778 0.0338 0.026 Uiso 1 1 calc R . .
C106 C 0.3464(3) 0.1304(3) 0.06588(10) 0.0195(9) Uani 1 1 d . . .
H106 H 0.3866 0.0764 0.0718 0.023 Uiso 1 1 calc R . .
C107 C 0.1613(3) 0.3952(3) 0.01063(10) 0.0175(8) Uani 1 1 d . . .
H107 H 0.2147 0.3716 -0.0037 0.021 Uiso 1 1 calc R . .
C108 C 0.0852(3) 0.4693(3) 0.00096(10) 0.0151(8) Uani 1 1 d . . .
C109 C 0.0034(3) 0.5040(3) 0.02164(10) 0.0156(8) Uani 1 1 d . . .
C110 C -0.0739(3) 0.5715(3) 0.01087(10) 0.0153(8) Uani 1 1 d . . .
C111 C -0.0668(3) 0.5995(3) -0.01979(10) 0.0194(9) Uani 1 1 d . . .
H111 H -0.1205 0.6426 -0.0273 0.023 Uiso 1 1 calc R . .
C112 C 0.0151(4) 0.5680(3) -0.04053(10) 0.0185(8) Uani 1 1 d . . .
C113 C 0.0903(3) 0.5019(3) -0.02971(10) 0.0179(8) Uani 1 1 d . . .
H113 H 0.1460 0.4785 -0.0434 0.021 Uiso 1 1 calc R . .
C114 C 0.0186(4) 0.6022(3) -0.07367(10) 0.0216(9) Uani 1 1 d . . .
H11A H -0.0297 0.5632 -0.0866 0.032 Uiso 1 1 calc R . .
H11B H 0.0955 0.5990 -0.0814 0.032 Uiso 1 1 calc R . .
H11C H -0.0076 0.6665 -0.0745 0.032 Uiso 1 1 calc R . .
C115 C -0.1610(3) 0.6090(3) 0.03209(10) 0.0168(8) Uani 1 1 d . . .
C116 C -0.1350(4) 0.6368(3) 0.06207(10) 0.0176(8) Uani 1 1 d . . .
H116 H -0.0607 0.6296 0.0695 0.021 Uiso 1 1 calc R . .
C117 C -0.2158(4) 0.6754(3) 0.08176(10) 0.0207(9) Uani 1 1 d . . .
C118 C -0.3254(4) 0.6828(3) 0.07079(11) 0.0244(9) Uani 1 1 d . . .
H118 H -0.3818 0.7075 0.0840 0.029 Uiso 1 1 calc R . .
C119 C -0.3526(4) 0.6548(3) 0.04101(11) 0.0246(10) Uani 1 1 d . . .
H119 H -0.4274 0.6601 0.0338 0.030 Uiso 1 1 calc R . .
C120 C -0.2708(3) 0.6187(3) 0.02148(11) 0.0193(8) Uani 1 1 d . . .
H120 H -0.2896 0.6007 0.0009 0.023 Uiso 1 1 calc R . .
C121 C -0.1840(4) 0.7125(3) 0.11294(10) 0.0246(9) Uani 1 1 d . . .
H12A H -0.1016 0.7174 0.1143 0.030 Uiso 1 1 calc R . .
H12B H -0.2156 0.7755 0.1155 0.030 Uiso 1 1 calc R . .
C201 C 0.2404(3) 0.1251(3) 0.14420(9) 0.0142(8) Uani 1 1 d . . .
C202 C 0.1770(3) 0.1916(3) 0.15972(9) 0.0169(8) Uani 1 1 d . . .
H202 H 0.1084 0.2130 0.1512 0.020 Uiso 1 1 calc R . .
C203 C 0.2158(3) 0.2263(3) 0.18797(10) 0.0165(8) Uani 1 1 d . . .
C204 C 0.3185(4) 0.1960(3) 0.19963(10) 0.0197(8) Uani 1 1 d . . .
H204 H 0.3463 0.2211 0.2186 0.024 Uiso 1 1 calc R . .
C205 C 0.3800(4) 0.1299(3) 0.18380(10) 0.0223(9) Uani 1 1 d . . .
H205 H 0.4492 0.1092 0.1922 0.027 Uiso 1 1 calc R . .
C206 C 0.3423(3) 0.0934(3) 0.15596(10) 0.0204(9) Uani 1 1 d . . .
H206 H 0.3845 0.0479 0.1451 0.024 Uiso 1 1 calc R . .
C207 C 0.1485(3) 0.3008(3) 0.23296(10) 0.0180(8) Uani 1 1 d . . .
H207 H 0.2019 0.2665 0.2446 0.022 Uiso 1 1 calc R . .
C208 C 0.0727(3) 0.3620(3) 0.24936(10) 0.0168(8) Uani 1 1 d . . .
C209 C -0.0097(3) 0.4131(3) 0.23253(10) 0.0159(8) Uani 1 1 d . . .
C210 C -0.0863(3) 0.4685(3) 0.24961(10) 0.0179(8) Uani 1 1 d . . .
C211 C -0.0783(3) 0.4715(3) 0.28170(11) 0.0194(9) Uani 1 1 d . . .
H211 H -0.1305 0.5083 0.2929 0.023 Uiso 1 1 calc R . .
C212 C 0.0041(4) 0.4222(3) 0.29871(10) 0.0200(8) Uani 1 1 d . . .
C213 C 0.0778(4) 0.3680(3) 0.28144(10) 0.0185(8) Uani 1 1 d . . .
H213 H 0.1339 0.3339 0.2921 0.022 Uiso 1 1 calc R . .
C214 C 0.0090(4) 0.4280(4) 0.33356(11) 0.0271(10) Uani 1 1 d . . .
H21A H -0.0259 0.3726 0.3426 0.041 Uiso 1 1 calc R . .
H21B H -0.0311 0.4834 0.3406 0.041 Uiso 1 1 calc R . .
H21C H 0.0872 0.4315 0.3403 0.041 Uiso 1 1 calc R . .
C215 C -0.1741(3) 0.5224(3) 0.23310(10) 0.0195(8) Uani 1 1 d . . .
C216 C -0.1482(3) 0.5771(3) 0.20720(10) 0.0181(8) Uani 1 1 d . . .
H216 H -0.0742 0.5763 0.1991 0.022 Uiso 1 1 calc R . .
C217 C -0.2279(4) 0.6322(3) 0.19306(10) 0.0198(9) Uani 1 1 d . . .
C218 C -0.3366(4) 0.6339(3) 0.20474(11) 0.0235(9) Uani 1 1 d . . .
H218 H -0.3915 0.6719 0.1951 0.028 Uiso 1 1 calc R . .
C219 C -0.3644(4) 0.5805(3) 0.23024(11) 0.0238(9) Uani 1 1 d . . .
H219 H -0.4386 0.5815 0.2382 0.029 Uiso 1 1 calc R . .
C220 C -0.2832(3) 0.5249(3) 0.24441(10) 0.0200(9) Uani 1 1 d . . .
H220 H -0.3027 0.4883 0.2620 0.024 Uiso 1 1 calc R . .
C221 C -0.1954(4) 0.6959(3) 0.16636(10) 0.0209(8) Uani 1 1 d . . .
H22A H -0.2348 0.7559 0.1685 0.025 Uiso 1 1 calc R . .
H22B H -0.1140 0.7080 0.1671 0.025 Uiso 1 1 calc R . .
C301 C 0.2281(3) 1.3114(3) -0.08230(9) 0.0171(8) Uani 1 1 d . . .
C302 C 0.1488(3) 1.2485(3) -0.07201(9) 0.0172(8) Uani 1 1 d . . .
H302 H 0.0756 1.2487 -0.0806 0.021 Uiso 1 1 calc R . .
C303 C 0.1769(3) 1.1855(3) -0.04916(10) 0.0184(8) Uani 1 1 d . . .
C304 C 0.2868(4) 1.1806(3) -0.03823(10) 0.0204(9) Uani 1 1 d . . .
H304 H 0.3072 1.1349 -0.0233 0.024 Uiso 1 1 calc R . .
C305 C 0.3660(4) 1.2427(3) -0.04924(10) 0.0228(9) Uani 1 1 d . . .
H305 H 0.4406 1.2391 -0.0417 0.027 Uiso 1 1 calc R . .
C306 C 0.3384(3) 1.3103(3) -0.07111(10) 0.0183(8) Uani 1 1 d . . .
H306 H 0.3922 1.3539 -0.0782 0.022 Uiso 1 1 calc R . .
C307 C 0.0860(3) 1.0979(3) -0.01093(10) 0.0190(9) Uani 1 1 d . . .
H307 H 0.1362 1.1237 0.0038 0.023 Uiso 1 1 calc R . .
C308 C 0.0034(3) 1.0299(3) -0.00058(10) 0.0183(8) Uani 1 1 d . . .
C309 C -0.0693(3) 0.9870(3) -0.02243(9) 0.0157(8) Uani 1 1 d . . .
C310 C -0.1390(3) 0.9132(3) -0.01238(9) 0.0158(8) Uani 1 1 d . . .
C311 C -0.1373(3) 0.8904(3) 0.01891(10) 0.0155(8) Uani 1 1 d . . .
H311 H -0.1851 0.8418 0.0257 0.019 Uiso 1 1 calc R . .
C312 C -0.0701(3) 0.9339(3) 0.04118(10) 0.0155(8) Uani 1 1 d . . .
C313 C 0.0011(3) 1.0029(3) 0.03066(10) 0.0179(8) Uani 1 1 d . . .
H313 H 0.0496 1.0327 0.0451 0.022 Uiso 1 1 calc R . .
C314 C -0.0734(4) 0.9033(3) 0.07445(10) 0.0210(9) Uani 1 1 d . . .
H31A H -0.0457 0.8395 0.0760 0.032 Uiso 1 1 calc R . .
H31B H -0.1505 0.9060 0.0821 0.032 Uiso 1 1 calc R . .
H31C H -0.0261 0.9443 0.0870 0.032 Uiso 1 1 calc R . .
C315 C -0.2052(3) 0.8568(3) -0.03474(9) 0.0164(8) Uani 1 1 d . . .
C316 C -0.1653(3) 0.8337(3) -0.06425(10) 0.0165(8) Uani 1 1 d . . .
H316 H -0.0971 0.8602 -0.0713 0.020 Uiso 1 1 calc R . .
C317 C -0.2229(4) 0.7727(3) -0.08370(10) 0.0178(8) Uani 1 1 d . . .
C318 C -0.3239(4) 0.7355(3) -0.07364(10) 0.0207(9) Uani 1 1 d . . .
H318 H -0.3637 0.6936 -0.0866 0.025 Uiso 1 1 calc R . .
C319 C -0.3666(4) 0.7594(3) -0.04474(10) 0.0199(8) Uani 1 1 d . . .
H319 H -0.4359 0.7340 -0.0380 0.024 Uiso 1 1 calc R . .
C320 C -0.3087(3) 0.8202(3) -0.02549(9) 0.0164(8) Uani 1 1 d . . .
H320 H -0.3395 0.8372 -0.0059 0.020 Uiso 1 1 calc R . .
C321 C -0.1745(4) 0.7448(3) -0.11443(10) 0.0195(8) Uani 1 1 d . . .
H32A H -0.0938 0.7600 -0.1149 0.023 Uiso 1 1 calc R . .
H32B H -0.1826 0.6770 -0.1172 0.023 Uiso 1 1 calc R . .
C401 C 0.2236(3) 1.3332(3) -0.14673(9) 0.0155(8) Uani 1 1 d . . .
C402 C 0.1411(3) 1.2825(3) -0.16141(9) 0.0163(8) Uani 1 1 d . . .
H402 H 0.0685 1.2775 -0.1526 0.020 Uiso 1 1 calc R . .
C403 C 0.1667(4) 1.2387(3) -0.18935(10) 0.0193(9) Uani 1 1 d . . .
C404 C 0.2746(4) 1.2433(3) -0.20123(10) 0.0202(8) Uani 1 1 d . . .
H404 H 0.2922 1.2126 -0.2202 0.024 Uiso 1 1 calc R . .
C405 C 0.3565(4) 1.2925(3) -0.18556(10) 0.0229(9) Uani 1 1 d . . .
H405 H 0.4304 1.2946 -0.1936 0.028 Uiso 1 1 calc R . .
C406 C 0.3315(3) 1.3385(3) -0.15825(10) 0.0214(9) Uani 1 1 d . . .
H406 H 0.3873 1.3730 -0.1476 0.026 Uiso 1 1 calc R . .
C407 C 0.0698(3) 1.1887(3) -0.23365(10) 0.0182(8) Uani 1 1 d . . .
H407 H 0.1188 1.2267 -0.2455 0.022 Uiso 1 1 calc R . .
C408 C -0.0136(3) 1.1335(3) -0.24984(11) 0.0180(8) Uani 1 1 d . . .
C409 C -0.0825(3) 1.0713(3) -0.23293(10) 0.0169(8) Uani 1 1 d . . .
C410 C -0.1538(3) 1.0099(3) -0.24971(10) 0.0178(8) Uani 1 1 d . . .
C411 C -0.1569(4) 1.0162(3) -0.28182(10) 0.0204(9) Uani 1 1 d . . .
H411 H -0.2052 0.9757 -0.2929 0.024 Uiso 1 1 calc R . .
C412 C -0.0919(3) 1.0800(3) -0.29895(10) 0.0188(8) Uani 1 1 d . . .
C413 C -0.0198(3) 1.1371(3) -0.28206(10) 0.0184(8) Uani 1 1 d . . .
H413 H 0.0263 1.1798 -0.2930 0.022 Uiso 1 1 calc R . .
C414 C -0.0975(4) 1.0828(3) -0.33394(10) 0.0236(9) Uani 1 1 d . . .
H41A H -0.0746 1.1443 -0.3413 0.035 Uiso 1 1 calc R . .
H41B H -0.1743 1.0703 -0.3407 0.035 Uiso 1 1 calc R . .
H41C H -0.0473 1.0357 -0.3426 0.035 Uiso 1 1 calc R . .
C415 C -0.2209(3) 0.9375(3) -0.23328(10) 0.0175(8) Uani 1 1 d . . .
C416 C -0.1767(3) 0.8876(3) -0.20799(9) 0.0166(8) Uani 1 1 d . . .
H416 H -0.1050 0.9032 -0.2001 0.020 Uiso 1 1 calc R . .
C417 C -0.2364(4) 0.8161(3) -0.19447(10) 0.0182(8) Uani 1 1 d . . .
C418 C -0.3413(4) 0.7916(3) -0.20593(10) 0.0210(9) Uani 1 1 d . . .
H418 H -0.3819 0.7417 -0.1970 0.025 Uiso 1 1 calc R . .
C419 C -0.3858(3) 0.8418(3) -0.23088(10) 0.0209(9) Uani 1 1 d . . .
H419 H -0.4580 0.8269 -0.2386 0.025 Uiso 1 1 calc R . .
C420 C -0.3261(3) 0.9125(3) -0.24436(9) 0.0174(8) Uani 1 1 d . . .
H420 H -0.3571 0.9450 -0.2616 0.021 Uiso 1 1 calc R . .
C421 C -0.1845(4) 0.7622(3) -0.16784(9) 0.0198(8) Uani 1 1 d . . .
H42A H -0.1990 0.6951 -0.1707 0.024 Uiso 1 1 calc R . .
H42B H -0.1025 0.7718 -0.1677 0.024 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1S C2S 1.495(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O1S 1.200(7) . ?
C2S C3S 1.506(8) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C3S H3S4 0.9800 . ?
C3S H3S5 0.9800 . ?
C3S H3S6 0.9800 . ?
C4S C5S 1.482(13) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C4S H4S4 0.9800 . ?
C4S H4S5 0.9800 . ?
C4S H4S6 0.9800 . ?
C5S O2S 1.215(13) . ?
C5S C6S 1.480(9) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C6S H6S4 0.9800 . ?
C6S H6S5 0.9800 . ?
C6S H6S6 0.9800 . ?
C1D Cl2D 1.749(17) . ?
C1D Cl1D 1.782(17) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
S1 O5 1.435(3) . ?
S1 O6 1.436(3) . ?
S1 C201 1.763(4) . ?
S1 C101 1.764(4) . ?
S2 O9 1.431(3) . ?
S2 O8 1.444(3) . ?
S2 C301 1.764(4) . ?
S2 C401 1.766(4) . ?
O1 C109 1.340(5) . ?
O1 H91O 0.83(2) . ?
O2 C209 1.332(5) . ?
O2 H2 0.8400 . ?
O3 C309 1.338(5) . ?
O3 H93O 0.83(2) . ?
O4 C409 1.336(5) . ?
O4 H94O 0.83(2) . ?
O7 C221 1.424(5) . ?
O7 C121 1.426(5) . ?
O10 C421 1.418(5) . ?
O10 C321 1.425(5) . ?
N1 C107 1.280(6) . ?
N1 C103 1.416(5) . ?
N2 C207 1.275(6) . ?
N2 C203 1.422(5) . ?
N3 C307 1.268(6) . ?
N3 C303 1.417(5) . ?
N4 C407 1.272(6) . ?
N4 C403 1.428(5) . ?
C101 C102 1.383(6) . ?
C101 C106 1.387(6) . ?
C102 C103 1.397(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.403(6) . ?
C104 C105 1.366(6) . ?
C104 H104 0.9500 . ?
C105 C106 1.400(6) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.463(5) . ?
C107 H107 0.9500 . ?
C108 C113 1.400(6) . ?
C108 C109 1.413(6) . ?
C109 C110 1.421(5) . ?
C110 C111 1.380(6) . ?
C110 C115 1.485(6) . ?
C111 C112 1.399(6) . ?
C111 H111 0.9500 . ?
C112 C113 1.390(6) . ?
C112 C114 1.506(6) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 C116 1.384(6) . ?
C115 C120 1.397(6) . ?
C116 C117 1.399(6) . ?
C116 H116 0.9500 . ?
C117 C118 1.397(6) . ?
C117 C121 1.491(6) . ?
C118 C119 1.380(7) . ?
C118 H118 0.9500 . ?
C119 C120 1.389(6) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C201 C202 1.392(6) . ?
C201 C206 1.397(5) . ?
C202 C203 1.392(6) . ?
C202 H202 0.9500 . ?
C203 C204 1.397(6) . ?
C204 C205 1.384(6) . ?
C204 H204 0.9500 . ?
C205 C206 1.382(6) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C207 C208 1.447(6) . ?
C207 H207 0.9500 . ?
C208 C213 1.382(6) . ?
C208 C209 1.427(6) . ?
C209 C210 1.419(6) . ?
C210 C211 1.382(6) . ?
C210 C215 1.487(6) . ?
C211 C212 1.417(6) . ?
C211 H211 0.9500 . ?
C212 C213 1.392(6) . ?
C212 C214 1.500(6) . ?
C213 H213 0.9500 . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 C220 1.393(6) . ?
C215 C216 1.398(6) . ?
C216 C217 1.382(6) . ?
C216 H216 0.9500 . ?
C217 C218 1.393(6) . ?
C217 C221 1.519(6) . ?
C218 C219 1.380(7) . ?
C218 H218 0.9500 . ?
C219 C220 1.398(6) . ?
C219 H219 0.9500 . ?
C220 H220 0.9500 . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C301 C302 1.385(6) . ?
C301 C306 1.404(6) . ?
C302 C303 1.379(6) . ?
C302 H302 0.9500 . ?
C303 C304 1.398(6) . ?
C304 C305 1.387(6) . ?
C304 H304 0.9500 . ?
C305 C306 1.393(6) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C307 C308 1.460(6) . ?
C307 H307 0.9500 . ?
C308 C313 1.397(6) . ?
C308 C309 1.422(6) . ?
C309 C310 1.418(6) . ?
C310 C311 1.384(6) . ?
C310 C315 1.487(5) . ?
C311 C312 1.397(6) . ?
C311 H311 0.9500 . ?
C312 C313 1.386(6) . ?
C312 C314 1.496(6) . ?
C313 H313 0.9500 . ?
C314 H31A 0.9800 . ?
C314 H31B 0.9800 . ?
C314 H31C 0.9800 . ?
C315 C316 1.395(6) . ?
C315 C320 1.403(6) . ?
C316 C317 1.395(6) . ?
C316 H316 0.9500 . ?
C317 C318 1.391(6) . ?
C317 C321 1.496(6) . ?
C318 C319 1.386(6) . ?
C318 H318 0.9500 . ?
C319 C320 1.390(6) . ?
C319 H319 0.9500 . ?
C320 H320 0.9500 . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C401 C402 1.381(6) . ?
C401 C406 1.384(6) . ?
C402 C403 1.390(6) . ?
C402 H402 0.9500 . ?
C403 C404 1.389(6) . ?
C404 C405 1.384(6) . ?
C404 H404 0.9500 . ?
C405 C406 1.380(6) . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
C407 C408 1.453(6) . ?
C407 H407 0.9500 . ?
C408 C413 1.387(6) . ?
C408 C409 1.418(6) . ?
C409 C410 1.426(6) . ?
C410 C411 1.383(6) . ?
C410 C415 1.493(6) . ?
C411 C412 1.411(6) . ?
C411 H411 0.9500 . ?
C412 C413 1.396(6) . ?
C412 C414 1.505(6) . ?
C413 H413 0.9500 . ?
C414 H41A 0.9800 . ?
C414 H41B 0.9800 . ?
C414 H41C 0.9800 . ?
C415 C420 1.393(6) . ?
C415 C416 1.406(6) . ?
C416 C417 1.381(6) . ?
C416 H416 0.9500 . ?
C417 C418 1.394(6) . ?
C417 C421 1.516(6) . ?
C418 C419 1.398(6) . ?
C418 H418 0.9500 . ?
C419 C420 1.372(6) . ?
C419 H419 0.9500 . ?
C420 H420 0.9500 . ?
C421 H42A 0.9900 . ?
C421 H42B 0.9900 . ?

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
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C1S 121.0(6) . . ?
O1S C2S C3S 122.0(5) . . ?
C1S C2S C3S 117.0(5) . . ?
C2S C3S H3S1 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C2S C3S H3S4 109.5 . . ?
H3S1 C3S H3S4 141.1 . . ?
H3S2 C3S H3S4 56.3 . . ?
H3S3 C3S H3S4 56.3 . . ?
C2S C3S H3S5 109.5 . . ?
H3S1 C3S H3S5 56.3 . . ?
H3S2 C3S H3S5 141.1 . . ?
H3S3 C3S H3S5 56.3 . . ?
H3S4 C3S H3S5 109.5 . . ?
C2S C3S H3S6 109.5 . . ?
H3S1 C3S H3S6 56.3 . . ?
H3S2 C3S H3S6 56.3 . . ?
H3S3 C3S H3S6 141.1 . . ?
H3S4 C3S H3S6 109.5 . . ?
H3S5 C3S H3S6 109.5 . . ?
C5S C4S H4S1 109.5 . . ?
C5S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C5S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C5S C4S H4S4 109.5 . . ?
H4S1 C4S H4S4 141.1 . . ?
H4S2 C4S H4S4 56.3 . . ?
H4S3 C4S H4S4 56.3 . . ?
C5S C4S H4S5 109.5 . . ?
H4S1 C4S H4S5 56.3 . . ?
H4S2 C4S H4S5 141.1 . . ?
H4S3 C4S H4S5 56.3 . . ?
H4S4 C4S H4S5 109.5 . . ?
C5S C4S H4S6 109.5 . . ?
H4S1 C4S H4S6 56.3 . . ?
H4S2 C4S H4S6 56.3 . . ?
H4S3 C4S H4S6 141.1 . . ?
H4S4 C4S H4S6 109.5 . . ?
H4S5 C4S H4S6 109.5 . . ?
O2S C5S C6S 122.2(10) . . ?
O2S C5S C4S 118.4(9) . . ?
C6S C5S C4S 119.3(11) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C5S C6S H6S4 109.5 . . ?
H6S1 C6S H6S4 141.1 . . ?
H6S2 C6S H6S4 56.3 . . ?
H6S3 C6S H6S4 56.3 . . ?
C5S C6S H6S5 109.5 . . ?
H6S1 C6S H6S5 56.3 . . ?
H6S2 C6S H6S5 141.1 . . ?
H6S3 C6S H6S5 56.3 . . ?
H6S4 C6S H6S5 109.5 . . ?
C5S C6S H6S6 109.5 . . ?
H6S1 C6S H6S6 56.3 . . ?
H6S2 C6S H6S6 56.3 . . ?
H6S3 C6S H6S6 141.1 . . ?
H6S4 C6S H6S6 109.5 . . ?
H6S5 C6S H6S6 109.5 . . ?
Cl2D C1D Cl1D 109.5(12) . . ?
Cl2D C1D H1D1 109.8 . . ?
Cl1D C1D H1D1 109.8 . . ?
Cl2D C1D H1D2 109.8 . . ?
Cl1D C1D H1D2 109.8 . . ?
H1D1 C1D H1D2 108.2 . . ?
O5 S1 O6 119.4(2) . . ?
O5 S1 C201 107.85(19) . . ?
O6 S1 C201 107.69(19) . . ?
O5 S1 C101 108.08(19) . . ?
O6 S1 C101 107.65(19) . . ?
C201 S1 C101 105.32(19) . . ?
O9 S2 O8 119.4(2) . . ?
O9 S2 C301 107.81(19) . . ?
O8 S2 C301 108.6(2) . . ?
O9 S2 C401 108.13(19) . . ?
O8 S2 C401 107.7(2) . . ?
C301 S2 C401 104.2(2) . . ?
C109 O1 H91O 111(4) . . ?
C209 O2 H2 109.5 . . ?
C309 O3 H93O 106(4) . . ?
C409 O4 H94O 109(4) . . ?
C221 O7 C121 108.3(3) . . ?
C421 O10 C321 108.7(3) . . ?
C107 N1 C103 121.0(3) . . ?
C207 N2 C203 121.4(4) . . ?
C307 N3 C303 121.0(4) . . ?
C407 N4 C403 120.2(4) . . ?
C102 C101 C106 121.9(4) . . ?
C102 C101 S1 118.4(3) . . ?
C106 C101 S1 119.7(3) . . ?
C101 C102 C103 119.1(4) . . ?
C101 C102 H102 120.4 . . ?
C103 C102 H102 120.4 . . ?
C102 C103 C104 119.5(4) . . ?
C102 C103 N1 116.5(4) . . ?
C104 C103 N1 124.0(4) . . ?
C105 C104 C103 120.2(4) . . ?
C105 C104 H104 119.9 . . ?
C103 C104 H104 119.9 . . ?
C104 C105 C106 121.1(4) . . ?
C104 C105 H105 119.4 . . ?
C106 C105 H105 119.4 . . ?
C101 C106 C105 118.1(4) . . ?
C101 C106 H106 120.9 . . ?
C105 C106 H106 120.9 . . ?
N1 C107 C108 120.5(4) . . ?
N1 C107 H107 119.7 . . ?
C108 C107 H107 119.7 . . ?
C113 C108 C109 120.2(4) . . ?
C113 C108 C107 119.0(4) . . ?
C109 C108 C107 120.7(4) . . ?
O1 C109 C108 121.9(4) . . ?
O1 C109 C110 118.8(4) . . ?
C108 C109 C110 119.2(4) . . ?
C111 C110 C109 118.1(4) . . ?
C111 C110 C115 121.5(4) . . ?
C109 C110 C115 120.4(4) . . ?
C110 C111 C112 123.8(4) . . ?
C110 C111 H111 118.1 . . ?
C112 C111 H111 118.1 . . ?
C113 C112 C111 117.5(4) . . ?
C113 C112 C114 121.4(4) . . ?
C111 C112 C114 121.0(4) . . ?
C112 C113 C108 121.1(4) . . ?
C112 C113 H113 119.4 . . ?
C108 C113 H113 119.4 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C116 C115 C120 119.0(4) . . ?
C116 C115 C110 121.3(4) . . ?
C120 C115 C110 119.7(4) . . ?
C115 C116 C117 121.5(4) . . ?
C115 C116 H116 119.3 . . ?
C117 C116 H116 119.3 . . ?
C118 C117 C116 118.3(4) . . ?
C118 C117 C121 121.0(4) . . ?
C116 C117 C121 120.6(4) . . ?
C119 C118 C117 120.7(4) . . ?
C119 C118 H118 119.6 . . ?
C117 C118 H118 119.6 . . ?
C118 C119 C120 120.2(4) . . ?
C118 C119 H119 119.9 . . ?
C120 C119 H119 119.9 . . ?
C119 C120 C115 120.2(4) . . ?
C119 C120 H120 119.9 . . ?
C115 C120 H120 119.9 . . ?
O7 C121 C117 111.3(4) . . ?
O7 C121 H12A 109.4 . . ?
C117 C121 H12A 109.4 . . ?
O7 C121 H12B 109.4 . . ?
C117 C121 H12B 109.4 . . ?
H12A C121 H12B 108.0 . . ?
C202 C201 C206 121.9(4) . . ?
C202 C201 S1 118.8(3) . . ?
C206 C201 S1 119.3(3) . . ?
C203 C202 C201 118.9(4) . . ?
C203 C202 H202 120.5 . . ?
C201 C202 H202 120.5 . . ?
C202 C203 C204 119.6(4) . . ?
C202 C203 N2 116.7(4) . . ?
C204 C203 N2 123.7(4) . . ?
C205 C204 C203 120.5(4) . . ?
C205 C204 H204 119.8 . . ?
C203 C204 H204 119.8 . . ?
C206 C205 C204 120.9(4) . . ?
C206 C205 H205 119.5 . . ?
C204 C205 H205 119.5 . . ?
C205 C206 C201 118.2(4) . . ?
C205 C206 H206 120.9 . . ?
C201 C206 H206 120.9 . . ?
N2 C207 C208 122.2(4) . . ?
N2 C207 H207 118.9 . . ?
C208 C207 H207 118.9 . . ?
C213 C208 C209 120.2(4) . . ?
C213 C208 C207 119.7(4) . . ?
C209 C208 C207 120.1(4) . . ?
O2 C209 C210 119.6(4) . . ?
O2 C209 C208 122.1(4) . . ?
C210 C209 C208 118.3(4) . . ?
C211 C210 C209 119.2(4) . . ?
C211 C210 C215 120.5(4) . . ?
C209 C210 C215 120.3(4) . . ?
C210 C211 C212 123.1(4) . . ?
C210 C211 H211 118.4 . . ?
C212 C211 H211 118.4 . . ?
C213 C212 C211 116.5(4) . . ?
C213 C212 C214 122.5(4) . . ?
C211 C212 C214 120.9(4) . . ?
C208 C213 C212 122.6(4) . . ?
C208 C213 H213 118.7 . . ?
C212 C213 H213 118.7 . . ?
C212 C214 H21A 109.5 . . ?
C212 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C212 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
C220 C215 C216 118.1(4) . . ?
C220 C215 C210 120.6(4) . . ?
C216 C215 C210 121.1(4) . . ?
C217 C216 C215 121.3(4) . . ?
C217 C216 H216 119.3 . . ?
C215 C216 H216 119.3 . . ?
C216 C217 C218 119.7(4) . . ?
C216 C217 C221 120.1(4) . . ?
C218 C217 C221 120.0(4) . . ?
C219 C218 C217 120.1(4) . . ?
C219 C218 H218 120.0 . . ?
C217 C218 H218 120.0 . . ?
C218 C219 C220 119.8(4) . . ?
C218 C219 H219 120.1 . . ?
C220 C219 H219 120.1 . . ?
C215 C220 C219 120.9(4) . . ?
C215 C220 H220 119.5 . . ?
C219 C220 H220 119.5 . . ?
O7 C221 C217 110.2(3) . . ?
O7 C221 H22A 109.6 . . ?
C217 C221 H22A 109.6 . . ?
O7 C221 H22B 109.6 . . ?
C217 C221 H22B 109.6 . . ?
H22A C221 H22B 108.1 . . ?
C302 C301 C306 121.8(4) . . ?
C302 C301 S2 118.3(3) . . ?
C306 C301 S2 119.9(3) . . ?
C303 C302 C301 119.4(4) . . ?
C303 C302 H302 120.3 . . ?
C301 C302 H302 120.3 . . ?
C302 C303 C304 120.1(4) . . ?
C302 C303 N3 117.2(4) . . ?
C304 C303 N3 122.5(4) . . ?
C305 C304 C303 119.7(4) . . ?
C305 C304 H304 120.1 . . ?
C303 C304 H304 120.1 . . ?
C304 C305 C306 121.3(4) . . ?
C304 C305 H305 119.4 . . ?
C306 C305 H305 119.4 . . ?
C305 C306 C301 117.5(4) . . ?
C305 C306 H306 121.2 . . ?
C301 C306 H306 121.2 . . ?
N3 C307 C308 121.7(4) . . ?
N3 C307 H307 119.1 . . ?
C308 C307 H307 119.1 . . ?
C313 C308 C309 120.0(4) . . ?
C313 C308 C307 119.5(4) . . ?
C309 C308 C307 120.3(4) . . ?
O3 C309 C310 119.3(4) . . ?
O3 C309 C308 121.7(4) . . ?
C310 C309 C308 119.0(4) . . ?
C311 C310 C309 117.7(4) . . ?
C311 C310 C315 120.3(4) . . ?
C309 C310 C315 121.8(4) . . ?
C310 C311 C312 124.5(4) . . ?
C310 C311 H311 117.7 . . ?
C312 C311 H311 117.7 . . ?
C313 C312 C311 116.9(4) . . ?
C313 C312 C314 122.6(4) . . ?
C311 C312 C314 120.4(4) . . ?
C312 C313 C308 121.7(4) . . ?
C312 C313 H313 119.2 . . ?
C308 C313 H313 119.2 . . ?
C312 C314 H31A 109.5 . . ?
C312 C314 H31B 109.5 . . ?
H31A C314 H31B 109.5 . . ?
C312 C314 H31C 109.5 . . ?
H31A C314 H31C 109.5 . . ?
H31B C314 H31C 109.5 . . ?
C316 C315 C320 118.0(4) . . ?
C316 C315 C310 122.3(4) . . ?
C320 C315 C310 119.5(4) . . ?
C315 C316 C317 121.7(4) . . ?
C315 C316 H316 119.1 . . ?
C317 C316 H316 119.1 . . ?
C318 C317 C316 119.1(4) . . ?
C318 C317 C321 120.4(4) . . ?
C316 C317 C321 120.5(4) . . ?
C319 C318 C317 120.2(4) . . ?
C319 C318 H318 119.9 . . ?
C317 C318 H318 119.9 . . ?
C318 C319 C320 120.4(4) . . ?
C318 C319 H319 119.8 . . ?
C320 C319 H319 119.8 . . ?
C319 C320 C315 120.6(4) . . ?
C319 C320 H320 119.7 . . ?
C315 C320 H320 119.7 . . ?
O10 C321 C317 110.3(3) . . ?
O10 C321 H32A 109.6 . . ?
C317 C321 H32A 109.6 . . ?
O10 C321 H32B 109.6 . . ?
C317 C321 H32B 109.6 . . ?
H32A C321 H32B 108.1 . . ?
C402 C401 C406 122.1(4) . . ?
C402 C401 S2 118.2(3) . . ?
C406 C401 S2 119.7(3) . . ?
C401 C402 C403 118.5(4) . . ?
C401 C402 H402 120.7 . . ?
C403 C402 H402 120.7 . . ?
C404 C403 C402 120.0(4) . . ?
C404 C403 N4 122.8(4) . . ?
C402 C403 N4 117.1(4) . . ?
C405 C404 C403 120.2(4) . . ?
C405 C404 H404 119.9 . . ?
C403 C404 H404 119.9 . . ?
C406 C405 C404 120.4(4) . . ?
C406 C405 H405 119.8 . . ?
C404 C405 H405 119.8 . . ?
C405 C406 C401 118.7(4) . . ?
C405 C406 H406 120.7 . . ?
C401 C406 H406 120.7 . . ?
N4 C407 C408 122.1(4) . . ?
N4 C407 H407 118.9 . . ?
C408 C407 H407 118.9 . . ?
C413 C408 C409 120.3(4) . . ?
C413 C408 C407 119.6(4) . . ?
C409 C408 C407 120.0(4) . . ?
O4 C409 C408 122.0(4) . . ?
O4 C409 C410 119.2(4) . . ?
C408 C409 C410 118.8(4) . . ?
C411 C410 C409 118.6(4) . . ?
C411 C410 C415 120.2(4) . . ?
C409 C410 C415 121.1(4) . . ?
C410 C411 C412 123.3(4) . . ?
C410 C411 H411 118.4 . . ?
C412 C411 H411 118.4 . . ?
C413 C412 C411 117.0(4) . . ?
C413 C412 C414 122.0(4) . . ?
C411 C412 C414 120.9(4) . . ?
C408 C413 C412 121.9(4) . . ?
C408 C413 H413 119.0 . . ?
C412 C413 H413 119.0 . . ?
C412 C414 H41A 109.5 . . ?
C412 C414 H41B 109.5 . . ?
H41A C414 H41B 109.5 . . ?
C412 C414 H41C 109.5 . . ?
H41A C414 H41C 109.5 . . ?
H41B C414 H41C 109.5 . . ?
C420 C415 C416 118.1(4) . . ?
C420 C415 C410 120.3(4) . . ?
C416 C415 C410 121.4(4) . . ?
C417 C416 C415 120.9(4) . . ?
C417 C416 H416 119.6 . . ?
C415 C416 H416 119.6 . . ?
C416 C417 C418 120.4(4) . . ?
C416 C417 C421 119.2(4) . . ?
C418 C417 C421 120.4(4) . . ?
C417 C418 C419 118.8(4) . . ?
C417 C418 H418 120.6 . . ?
C419 C418 H418 120.6 . . ?
C420 C419 C418 120.7(4) . . ?
C420 C419 H419 119.7 . . ?
C418 C419 H419 119.7 . . ?
C419 C420 C415 121.2(4) . . ?
C419 C420 H420 119.4 . . ?
C415 C420 H420 119.4 . . ?
O10 C421 C417 110.0(3) . . ?
O10 C421 H42A 109.7 . . ?
C417 C421 H42A 109.7 . . ?
O10 C421 H42B 109.7 . . ?
C417 C421 H42B 109.7 . . ?
H42A C421 H42B 108.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H91O N1 0.83(2) 1.88(4) 2.574(5) 141(5) .
O2 H2 N2 0.84 1.91 2.592(5) 137.1 .
O3 H93O N3 0.83(2) 1.83(3) 2.589(5) 152(5) .
O4 H94O N4 0.83(2) 1.87(4) 2.587(5) 144(5) .

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.31
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.095
_exptl_crystal_recrystallization_method 'From Acetone'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fix
_database_code_depnum_ccdc_archive 'CCDC 1054176'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        H2F2PIM
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42.08 H29 Cl3.19 F2 N2 O5 S'
_chemical_formula_weight         825.64

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   12.5668(11)
_cell_length_b                   34.957(3)
_cell_length_c                   18.1763(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.0110(10)
_cell_angle_gamma                90
_cell_volume                     7984.9(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9016
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.58

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             3389
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.351
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_T_max  0.7370
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            172747
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.616
_diffrn_reflns_theta_max         29.618
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22377
_reflns_number_gt                17396
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0824P)²+6.8652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22377
_refine_ls_number_parameters     1229
_refine_ls_number_restraints     609
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1703
_refine_ls_wR_factor_gt          0.1561
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.080
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1S C 0.4504(3) 0.38159(12) 0.7403(2) 0.0244(8) Uani 0.712(3) 1 d D U P A 1
H1S H 0.4901 0.3737 0.7855 0.029 Uiso 0.712(3) 1 calc R U P A 1
Cl1 Cl 0.43588(16) 0.34115(6) 0.68335(12) 0.0249(3) Uani 0.712(3) 1 d D U P A 1
Cl2 Cl 0.32545(11) 0.39889(4) 0.76688(8) 0.0389(4) Uani 0.712(3) 1 d D U P A 1
Cl3 Cl 0.5253(4) 0.41718(16) 0.6945(3) 0.0310(8) Uani 0.712(3) 1 d D U P A 1
C1T C 0.4064(10) 0.3988(3) 0.7105(5) 0.0294(14) Uani 0.288(3) 1 d D U P A 2
H1T H 0.3505 0.4112 0.6794 0.035 Uiso 0.288(3) 1 calc R U P A 2
Cl1T Cl 0.3763(3) 0.40709(10) 0.80388(17) 0.0378(9) Uani 0.288(3) 1 d D U P A 2
Cl2T Cl 0.4074(5) 0.34952(18) 0.6918(4) 0.0397(12) Uani 0.288(3) 1 d . U P A 2
Cl3T Cl 0.5321(12) 0.4179(4) 0.6862(9) 0.0371(19) Uani 0.288(3) 1 d . U P A 2
C2S C -0.0911(4) 0.40422(15) 0.1852(2) 0.0406(9) Uani 0.832(3) 1 d D U P B 1
H2S H -0.1499 0.4149 0.2160 0.049 Uiso 0.832(3) 1 calc R U P B 1
Cl4 Cl 0.02783(18) 0.42705(6) 0.20932(11) 0.0455(4) Uani 0.832(3) 1 d D U P B 1
Cl5 Cl -0.0761(3) 0.35511(8) 0.2064(2) 0.0542(8) Uani 0.832(3) 1 d . U P B 1
Cl6 Cl -0.12536(12) 0.40934(5) 0.09296(7) 0.0604(5) Uani 0.832(3) 1 d . U P B 1
C2T C -0.054(2) 0.3896(6) 0.1583(14) 0.0487(17) Uani 0.168(3) 1 d D U P B 2
H2T H -0.0138 0.3815 0.1135 0.058 Uiso 0.168(3) 1 calc R U P B 2
Cl4T Cl 0.0116(10) 0.4340(4) 0.1873(6) 0.055(2) Uani 0.168(3) 1 d D U P B 2
Cl5T Cl -0.1840(6) 0.3970(2) 0.1274(4) 0.0533(17) Uani 0.168(3) 1 d . U P B 2
Cl6T Cl -0.0642(12) 0.3475(5) 0.2124(9) 0.042(2) Uani 0.168(3) 1 d . U P B 2
C1P C 0.0326(15) 0.5214(8) 0.0844(16) 0.097(2) Uani 0.249(4) 1 d D U P C 1
C2P C 0.1490(14) 0.5351(6) 0.0875(13) 0.098(2) Uani 0.249(4) 1 d D U P C 1
C3P C 0.2208(17) 0.5096(7) 0.1354(9) 0.098(2) Uani 0.249(4) 1 d D U P C 1
C4P C 0.2895(16) 0.5014(8) 0.0671(10) 0.098(2) Uani 0.249(4) 1 d D U P C 1
C5P C 0.216(2) 0.4972(10) -0.0002(12) 0.097(2) Uani 0.249(4) 1 d D U P C 1
C1B C 0.258(2) 0.5049(5) -0.0811(16) 0.097(2) Uani 0.130(5) 1 d D U P D 2
C2B C 0.263(2) 0.4652(5) -0.0908(15) 0.097(2) Uani 0.130(5) 1 d D U P D 2
C3B C 0.342(2) 0.4437(6) -0.0557(15) 0.097(2) Uani 0.130(5) 1 d D U P D 2
C4B C 0.411(3) 0.4619(5) -0.0066(19) 0.097(2) Uani 0.130(5) 1 d D U P D 2
C5B C 0.415(2) 0.5018(6) -0.003(2) 0.097(2) Uani 0.130(5) 1 d D U P D 2
C6B C 0.333(2) 0.5229(6) -0.0357(17) 0.097(2) Uani 0.130(5) 1 d D U P D 2
C3S C 0.2840(13) 0.4972(7) -0.0470(6) 0.097(2) Uani 0.125(3) 1 d D U P E 3
Cl7 Cl 0.3897(13) 0.4660(4) -0.0241(8) 0.098(2) Uani 0.125(3) 1 d D U P E 3
Cl8 Cl 0.2179(14) 0.5047(5) 0.0375(7) 0.098(2) Uani 0.125(3) 1 d D U P E 3
Cl9 Cl 0.2065(13) 0.4866(4) -0.1255(7) 0.098(2) Uani 0.125(3) 1 d D U P E 3
S1 S 0.31757(5) 0.32988(2) 0.29129(4) 0.01843(14) Uani 1 1 d . . . . .
S2 S 0.82242(5) 0.32370(2) 0.61337(4) 0.01718(13) Uani 1 1 d . . . . .
F1 F -0.34778(15) 0.46917(5) 0.58188(10) 0.0304(4) Uani 1 1 d . . . . .
F2 F -0.03605(16) 0.22810(6) -0.21040(9) 0.0302(4) Uani 1 1 d . . . . .
F3 F 0.45946(16) 0.23295(6) 1.11571(10) 0.0320(4) Uani 1 1 d . . . . .
F4 F 0.18920(16) 0.47489(6) 0.31573(10) 0.0323(4) Uani 1 1 d . . . . .
O1 O -0.15882(18) 0.40688(7) 0.33943(12) 0.0258(5) Uani 1 1 d D . . . .
H1X H -0.105(2) 0.3966(11) 0.355(2) 0.031 Uiso 1 1 d D U . . .
O2 O -0.09388(16) 0.31735(6) 0.03372(11) 0.0205(4) Uani 1 1 d D . . . .
H2X H -0.051(2) 0.3125(10) 0.0674(15) 0.025 Uiso 1 1 d D U . . .
O3 O 0.40331(17) 0.31554(6) 0.86268(11) 0.0207(4) Uani 1 1 d D . . . .
H3X H 0.445(2) 0.3080(10) 0.8304(16) 0.025 Uiso 1 1 d D U . . .
O4 O 0.34165(17) 0.40446(6) 0.56277(12) 0.0233(4) Uani 1 1 d D . . . .
H4X H 0.398(2) 0.3929(10) 0.553(2) 0.028 Uiso 1 1 d D U . . .
O5 O -0.4030(2) 0.39180(8) 0.09089(14) 0.0385(6) Uani 1 1 d . . . . .
O6 O 0.30739(18) 0.36340(6) 0.24577(11) 0.0245(4) Uani 1 1 d . . . . .
O7 O 0.42208(16) 0.31687(7) 0.31215(12) 0.0264(5) Uani 1 1 d . . . . .
O8 O 0.09382(17) 0.39435(7) 0.80597(12) 0.0275(5) Uani 1 1 d . . . . .
O9 O 0.81370(17) 0.35720(6) 0.65892(11) 0.0236(4) Uani 1 1 d . . . . .
O10 O 0.92608(16) 0.30983(7) 0.59278(12) 0.0247(4) Uani 1 1 d . . . . .
N1 N -0.00928(19) 0.38177(7) 0.42348(14) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.06003(19) 0.27993(7) 0.09582(12) 0.0179(5) Uani 1 1 d . . . . .
N3 N 0.55693(19) 0.27622(7) 0.80485(12) 0.0185(5) Uani 1 1 d . . . . .
N4 N 0.49845(18) 0.37860(7) 0.48239(13) 0.0191(5) Uani 1 1 d . . . . .
C101 C 0.2432(2) 0.33675(8) 0.37286(14) 0.0173(5) Uani 1 1 d . . . . .
C102 C 0.1476(2) 0.35683(8) 0.36850(15) 0.0178(5) Uani 1 1 d . . . . .
H102 H 0.1243 0.3672 0.3229 0.021 Uiso 1 1 calc R U . . .
C103 C 0.0870(2) 0.36153(8) 0.43190(16) 0.0184(5) Uani 1 1 d . . . . .
C104 C 0.1225(2) 0.34558(8) 0.49803(15) 0.0208(6) Uani 1 1 d . . . . .
H104 H 0.0801 0.3479 0.5411 0.025 Uiso 1 1 calc R U . . .
C105 C 0.2189(2) 0.32640(8) 0.50135(15) 0.0204(6) Uani 1 1 d . . . . .
H105 H 0.2431 0.3165 0.5471 0.024 Uiso 1 1 calc R U . . .
C106 C 0.2808(2) 0.32141(8) 0.43851(15) 0.0186(5) Uani 1 1 d . . . . .
H106 H 0.3464 0.3080 0.4404 0.022 Uiso 1 1 calc R U . . .
C107 C -0.0562(2) 0.39758(8) 0.47871(17) 0.0218(6) Uani 1 1 d . . . . .
H107 H -0.0247 0.3959 0.5261 0.026 Uiso 1 1 calc R U . . .
C108 C -0.1567(2) 0.41805(8) 0.46990(17) 0.0206(6) Uani 1 1 d . . . . .
C109 C -0.2040(2) 0.42215(8) 0.39959(16) 0.0218(6) Uani 1 1 d . . . . .
C110 C -0.2985(2) 0.44335(9) 0.39155(17) 0.0238(6) Uani 1 1 d . . . . .
C111 C -0.3441(2) 0.45941(9) 0.45423(17) 0.0250(6) Uani 1 1 d . . . . .
H111 H -0.4074 0.4741 0.4500 0.030 Uiso 1 1 calc R U . . .
C112 C -0.2982(2) 0.45415(8) 0.52201(18) 0.0244(6) Uani 1 1 d . . . . .
C113 C -0.2047(2) 0.43425(8) 0.53179(17) 0.0223(6) Uani 1 1 d . . . . .
H113 H -0.1738 0.4316 0.5792 0.027 Uiso 1 1 calc R U . . .
C114 C -0.3496(3) 0.44914(10) 0.31857(19) 0.0308(7) Uani 1 1 d D U . . .
C116 C -0.4277(3) 0.42332(11) 0.2070(2) 0.0404(8) Uani 1 1 d D U . . .
C115 C -0.364(3) 0.4188(17) 0.270(3) 0.026(3) Uani 0.61(3) 1 d . U P F 1
H115 H -0.3303 0.3950 0.2798 0.031 Uiso 0.61(3) 1 calc R U P F 1
C117 C -0.4786(12) 0.4575(3) 0.1912(7) 0.046(3) Uani 0.61(3) 1 d D U P F 1
H117 H -0.5244 0.4599 0.1499 0.055 Uiso 0.61(3) 1 calc R U P F 1
C118 C -0.4601(13) 0.4882(4) 0.2383(7) 0.050(3) Uani 0.61(3) 1 d D U P F 1
H118 H -0.4901 0.5125 0.2272 0.060 Uiso 0.61(3) 1 calc R U P F 1
C119 C -0.3981(10) 0.4840(3) 0.3017(7) 0.035(2) Uani 0.61(3) 1 d D U P F 1
H119 H -0.3888 0.5052 0.3338 0.042 Uiso 0.61(3) 1 calc R U P F 1
C15B C -0.376(5) 0.419(3) 0.271(5) 0.026(3) Uani 0.39(3) 1 d . U P F 2
H15B H -0.3559 0.3937 0.2850 0.031 Uiso 0.39(3) 1 calc R U P F 2
C17B C -0.439(3) 0.4616(4) 0.1838(13) 0.061(6) Uani 0.39(3) 1 d D U P F 2
H17B H -0.4648 0.4663 0.1355 0.074 Uiso 0.39(3) 1 calc R U P F 2
C18B C -0.413(3) 0.4934(6) 0.2280(13) 0.069(6) Uani 0.39(3) 1 d D U P F 2
H18B H -0.4316 0.5185 0.2127 0.083 Uiso 0.39(3) 1 calc R U P F 2
C19B C -0.361(3) 0.4874(4) 0.2952(13) 0.060(6) Uani 0.39(3) 1 d D U P F 2
H19B H -0.3338 0.5081 0.3236 0.072 Uiso 0.39(3) 1 calc R U P F 2
C120 C -0.4578(3) 0.38968(12) 0.1594(2) 0.0417(9) Uani 1 1 d . . . . .
H12A H -0.4391 0.3656 0.1848 0.050 Uiso 1 1 calc R U . . .
H12B H -0.5356 0.3898 0.1507 0.050 Uiso 1 1 calc R U . . .
C201 C 0.2506(2) 0.29178(8) 0.24743(14) 0.0176(5) Uani 1 1 d . . . . .
C202 C 0.1773(2) 0.30047(8) 0.19270(14) 0.0169(5) Uani 1 1 d . . . . .
H202 H 0.1611 0.3263 0.1810 0.020 Uiso 1 1 calc R U . . .
C203 C 0.1281(2) 0.27050(8) 0.15533(14) 0.0169(5) Uani 1 1 d . . . . .
C204 C 0.1461(2) 0.23273(8) 0.17715(15) 0.0193(5) Uani 1 1 d . . . . .
H204 H 0.1094 0.2124 0.1535 0.023 Uiso 1 1 calc R U . . .
C205 C 0.2178(2) 0.22494(9) 0.23352(16) 0.0224(6) Uani 1 1 d . . . . .
H205 H 0.2299 0.1993 0.2484 0.027 Uiso 1 1 calc R U . . .
C206 C 0.2718(2) 0.25446(9) 0.26811(15) 0.0209(6) Uani 1 1 d . . . . .
H206 H 0.3226 0.2491 0.3055 0.025 Uiso 1 1 calc R U . . .
C207 C 0.0696(2) 0.26050(8) 0.03607(15) 0.0182(5) Uani 1 1 d . . . . .
H207 H 0.1233 0.2414 0.0333 0.022 Uiso 1 1 calc R U . . .
C208 C 0.0015(2) 0.26672(8) -0.02700(15) 0.0177(5) Uani 1 1 d . . . . .
C209 C -0.0793(2) 0.29480(8) -0.02572(14) 0.0174(5) Uani 1 1 d . . . . .
C210 C -0.1456(2) 0.30017(8) -0.08738(15) 0.0192(5) Uani 1 1 d . . . . .
C211 C -0.1285(2) 0.27742(9) -0.14902(15) 0.0216(6) Uani 1 1 d . . . . .
H211 H -0.1723 0.2805 -0.1912 0.026 Uiso 1 1 calc R U . . .
C212 C -0.0483(2) 0.25023(9) -0.14941(15) 0.0214(6) Uani 1 1 d . . . . .
C213 C 0.0170(2) 0.24447(8) -0.08998(15) 0.0192(5) Uani 1 1 d . . . . .
H213 H 0.0716 0.2257 -0.0916 0.023 Uiso 1 1 calc R U . . .
C214 C -0.2287(2) 0.33005(9) -0.08698(15) 0.0206(6) Uani 1 1 d . . . . .
C215 C -0.2974(2) 0.33409(9) -0.02732(16) 0.0238(6) Uani 1 1 d . . . . .
H215 H -0.2907 0.3172 0.0134 0.029 Uiso 1 1 calc R U . . .
C216 C -0.3752(2) 0.36216(10) -0.02615(18) 0.0288(7) Uani 1 1 d . . . . .
C217 C -0.3842(3) 0.38713(11) -0.0864(2) 0.0356(8) Uani 1 1 d . . . . .
H217 H -0.4371 0.4066 -0.0862 0.043 Uiso 1 1 calc R U . . .
C218 C -0.3168(3) 0.38350(11) -0.14552(19) 0.0351(8) Uani 1 1 d . . . . .
H218 H -0.3228 0.4007 -0.1858 0.042 Uiso 1 1 calc R U . . .
C219 C -0.2399(3) 0.35487(9) -0.14691(16) 0.0259(6) Uani 1 1 d . . . . .
H219 H -0.1950 0.3522 -0.1886 0.031 Uiso 1 1 calc R U . . .
C220 C -0.4475(3) 0.36542(12) 0.0397(2) 0.0348(8) Uani 1 1 d . . . . .
H22A H -0.5187 0.3744 0.0239 0.042 Uiso 1 1 calc R U . . .
H22B H -0.4558 0.3401 0.0632 0.042 Uiso 1 1 calc R U . . .
C301 C 0.7524(2) 0.28617(8) 0.65645(14) 0.0165(5) Uani 1 1 d . . . . .
C302 C 0.6777(2) 0.29551(8) 0.70991(14) 0.0165(5) Uani 1 1 d . . . . .
H302 H 0.6624 0.3215 0.7210 0.020 Uiso 1 1 calc R U . . .
C303 C 0.6257(2) 0.26617(8) 0.74684(14) 0.0170(5) Uani 1 1 d . . . . .
C304 C 0.6434(2) 0.22807(8) 0.72635(15) 0.0200(5) Uani 1 1 d . . . . .
H304 H 0.6055 0.2081 0.7501 0.024 Uiso 1 1 calc R U . . .
C305 C 0.7162(3) 0.21953(9) 0.67147(15) 0.0230(6) Uani 1 1 d . . . . .
H305 H 0.7275 0.1936 0.6575 0.028 Uiso 1 1 calc R U . . .
C306 C 0.7728(2) 0.24841(9) 0.63673(16) 0.0230(6) Uani 1 1 d . . . . .
H306 H 0.8243 0.2425 0.6002 0.028 Uiso 1 1 calc R U . . .
C307 C 0.5646(2) 0.25800(8) 0.86604(14) 0.0185(5) Uani 1 1 d . . . . .
H307 H 0.6171 0.2386 0.8706 0.022 Uiso 1 1 calc R U . . .
C308 C 0.4962(2) 0.26601(8) 0.92826(15) 0.0185(5) Uani 1 1 d . . . . .
C309 C 0.4166(2) 0.29473(8) 0.92450(14) 0.0172(5) Uani 1 1 d . . . . .
C310 C 0.3519(2) 0.30210(8) 0.98593(15) 0.0194(5) Uani 1 1 d . . . . .
C311 C 0.3690(2) 0.28078(9) 1.04953(15) 0.0221(6) Uani 1 1 d . . . . .
H311 H 0.3260 0.2853 1.0916 0.027 Uiso 1 1 calc R U . . .
C312 C 0.4472(2) 0.25327(9) 1.05228(15) 0.0228(6) Uani 1 1 d . . . . .
C313 C 0.5115(2) 0.24523(8) 0.99348(15) 0.0204(5) Uani 1 1 d . . . . .
H313 H 0.5649 0.2261 0.9967 0.024 Uiso 1 1 calc R U . . .
C314 C 0.2693(2) 0.33245(8) 0.98409(15) 0.0195(5) Uani 1 1 d . . . . .
C315 C 0.2012(2) 0.33644(9) 0.92348(16) 0.0218(6) Uani 1 1 d . . . . .
H315 H 0.2091 0.3199 0.8824 0.026 Uiso 1 1 calc R U . . .
C316 C 0.1227(2) 0.36418(9) 0.92269(17) 0.0246(6) Uani 1 1 d . . . . .
C317 C 0.1118(3) 0.38864(10) 0.98278(19) 0.0322(7) Uani 1 1 d . . . . .
H317 H 0.0584 0.4079 0.9823 0.039 Uiso 1 1 calc R U . . .
C318 C 0.1784(3) 0.38507(10) 1.04337(18) 0.0332(7) Uani 1 1 d . . . . .
H318 H 0.1704 0.4018 1.0842 0.040 Uiso 1 1 calc R U . . .
C319 C 0.2567(3) 0.35699(9) 1.04418(16) 0.0243(6) Uani 1 1 d . . . . .
H319 H 0.3019 0.3545 1.0858 0.029 Uiso 1 1 calc R U . . .
C320 C 0.0505(2) 0.36760(10) 0.85725(18) 0.0283(7) Uani 1 1 d . . . . .
H32A H 0.0425 0.3423 0.8334 0.034 Uiso 1 1 calc R U . . .
H32B H -0.0208 0.3763 0.8733 0.034 Uiso 1 1 calc R U . . .
C401 C 0.7494(2) 0.33183(8) 0.53192(14) 0.0149(5) Uani 1 1 d . . . . .
C402 C 0.6539(2) 0.35172(8) 0.53724(14) 0.0162(5) Uani 1 1 d . . . . .
H402 H 0.6294 0.3608 0.5835 0.019 Uiso 1 1 calc R U . . .
C403 C 0.5949(2) 0.35808(8) 0.47350(15) 0.0172(5) Uani 1 1 d . . . . .
C404 C 0.6316(2) 0.34363(8) 0.40609(15) 0.0177(5) Uani 1 1 d . . . . .
H404 H 0.5901 0.3470 0.3629 0.021 Uiso 1 1 calc R U . . .
C405 C 0.7280(2) 0.32446(8) 0.40213(15) 0.0185(5) Uani 1 1 d . . . . .
H405 H 0.7531 0.3156 0.3559 0.022 Uiso 1 1 calc R U . . .
C406 C 0.7885(2) 0.31805(8) 0.46529(14) 0.0164(5) Uani 1 1 d . . . . .
H406 H 0.8543 0.3047 0.4629 0.020 Uiso 1 1 calc R U . . .
C407 C 0.4579(2) 0.39679(8) 0.42729(17) 0.0203(5) Uani 1 1 d . . . . .
H407 H 0.4932 0.3960 0.3811 0.024 Uiso 1 1 calc R U . . .
C408 C 0.3599(2) 0.41844(8) 0.43380(16) 0.0186(5) Uani 1 1 d . . . . .
C409 C 0.3050(2) 0.42145(8) 0.50121(15) 0.0180(5) Uani 1 1 d . . . . .
C410 C 0.2109(2) 0.44319(8) 0.50600(15) 0.0179(5) Uani 1 1 d . . . . .
C411 C 0.1732(2) 0.46071(8) 0.44176(16) 0.0203(5) Uani 1 1 d . . . . .
H411 H 0.1092 0.4752 0.4432 0.024 Uiso 1 1 calc R U . . .
C412 C 0.2282(2) 0.45716(9) 0.37633(16) 0.0224(6) Uani 1 1 d . . . . .
C413 C 0.3208(2) 0.43669(8) 0.37078(16) 0.0215(6) Uani 1 1 d . . . . .
H413 H 0.3576 0.4349 0.3253 0.026 Uiso 1 1 calc R U . . .
C414 C 0.1517(2) 0.44871(8) 0.57626(15) 0.0189(5) Uani 1 1 d . . . . .
C415 C 0.1331(2) 0.41880(9) 0.62605(16) 0.0221(6) Uani 1 1 d . . . . .
H415 H 0.1638 0.3944 0.6173 0.026 Uiso 1 1 calc R U . . .
C416 C 0.0700(3) 0.42441(9) 0.68844(17) 0.0256(6) Uani 1 1 d . . . . .
C417 C 0.0305(3) 0.46100(10) 0.70300(18) 0.0297(7) Uani 1 1 d . . . . .
H417 H -0.0115 0.4653 0.7457 0.036 Uiso 1 1 calc R U . . .
C418 C 0.0518(3) 0.49092(10) 0.65603(17) 0.0277(6) Uani 1 1 d . . . . .
H418 H 0.0270 0.5159 0.6672 0.033 Uiso 1 1 calc R U . . .
C419 C 0.1100(2) 0.48443(9) 0.59208(17) 0.0224(6) Uani 1 1 d . . . . .
H419 H 0.1212 0.5049 0.5586 0.027 Uiso 1 1 calc R U . . .
C420 C 0.0402(3) 0.39147(10) 0.73714(18) 0.0319(7) Uani 1 1 d . . . . .
H42A H -0.0377 0.3915 0.7453 0.038 Uiso 1 1 calc R U . . .
H42B H 0.0597 0.3671 0.7128 0.038 Uiso 1 1 calc R U . . .


_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
C1S Cl2 1.751(4) . ?
C1S Cl1 1.762(4) . ?
C1S Cl3 1.768(7) . ?
C1S H1S 1.0000 . ?
C1T Cl2T 1.756(13) . ?
C1T Cl1T 1.763(10) . ?
C1T Cl3T 1.77(2) . ?
C1T H1T 1.0000 . ?
C2S Cl6 1.740(5) . ?
C2S Cl4 1.750(5) . ?
C2S Cl5 1.769(6) . ?
C2S H2S 1.0000 . ?
C2T Cl5T 1.75(3) . ?
C2T Cl6T 1.78(3) . ?
C2T Cl4T 1.833(15) . ?
C2T H2T 1.0000 . ?
C1P C2P 1.5397(11) . ?
C2P C3P 1.5399(10) . ?
C3P C4P 1.5403(10) . ?
C4P C5P 1.5399(10) . ?
C1B C2B 1.3998(10) . ?
C1B C6B 1.3999(10) . ?
C2B C3B 1.3999(10) . ?
C3B C4B 1.3999(10) . ?
C4B C5B 1.3999(10) . ?
C5B C6B 1.3999(10) . ?
C3S Cl9 1.7669(10) . ?
C3S Cl7 1.7669(10) . ?
C3S Cl8 1.7669(10) . ?
S1 O6 1.440(2) . ?
S1 O7 1.441(2) . ?
S1 C201 1.766(3) . ?
S1 C101 1.769(3) . ?
S2 O9 1.439(2) . ?
S2 O10 1.440(2) . ?
S2 C301 1.763(3) . ?
S2 C401 1.764(3) . ?
F1 C112 1.360(3) . ?
F2 C212 1.361(3) . ?
F3 C312 1.363(3) . ?
F4 C412 1.356(3) . ?
O1 C109 1.343(3) . ?
O1 H1X 0.822(19) . ?
O2 C209 1.350(3) . ?
O2 H2X 0.830(18) . ?
O3 C309 1.349(3) . ?
O3 H3X 0.826(18) . ?
O4 C409 1.348(3) . ?
O4 H4X 0.832(19) . ?
O5 C220 1.425(4) . ?
O5 C120 1.426(5) . ?
O8 C420 1.424(4) . ?
O8 C320 1.428(4) . ?
N1 C107 1.289(4) . ?
N1 C103 1.410(4) . ?
N2 C207 1.287(3) . ?
N2 C203 1.418(3) . ?
N3 C307 1.285(3) . ?
N3 C303 1.408(4) . ?
N4 C407 1.291(4) . ?
N4 C403 1.417(3) . ?
C101 C106 1.391(4) . ?
C101 C102 1.393(4) . ?
C102 C103 1.391(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.398(4) . ?
C104 C105 1.386(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.393(4) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.460(4) . ?
C107 H107 0.9500 . ?
C108 C113 1.397(4) . ?
C108 C109 1.416(4) . ?
C109 C110 1.408(4) . ?
C110 C111 1.394(4) . ?
C110 C114 1.487(5) . ?
C111 C112 1.373(5) . ?
C111 H111 0.9500 . ?
C112 C113 1.377(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.39(6) . ?
C114 C119 1.396(8) . ?
C114 C15B 1.41(9) . ?
C114 C19B 1.410(13) . ?
C116 C15B 1.34(8) . ?
C116 C117 1.386(9) . ?
C116 C115 1.41(5) . ?
C116 C17B 1.412(13) . ?
C116 C120 1.508(5) . ?
C115 H115 0.9500 . ?
C117 C118 1.393(10) . ?
C117 H117 0.9500 . ?
C118 C119 1.398(9) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C15B H15B 0.9500 . ?
C17B C18B 1.407(13) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.406(13) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C201 C206 1.384(4) . ?
C201 C202 1.389(4) . ?
C202 C203 1.394(4) . ?
C202 H202 0.9500 . ?
C203 C204 1.397(4) . ?
C204 C205 1.392(4) . ?
C204 H204 0.9500 . ?
C205 C206 1.385(4) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C207 C208 1.447(4) . ?
C207 H207 0.9500 . ?
C208 C213 1.397(4) . ?
C208 C209 1.413(4) . ?
C209 C210 1.408(4) . ?
C210 C211 1.390(4) . ?
C210 C214 1.477(4) . ?
C211 C212 1.385(4) . ?
C211 H211 0.9500 . ?
C212 C213 1.371(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.393(4) . ?
C214 C219 1.400(4) . ?
C215 C216 1.386(4) . ?
C215 H215 0.9500 . ?
C216 C217 1.405(5) . ?
C216 C220 1.507(5) . ?
C217 C218 1.375(5) . ?
C217 H217 0.9500 . ?
C218 C219 1.392(5) . ?
C218 H218 0.9500 . ?
C219 H219 0.9500 . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C301 C302 1.390(4) . ?
C301 C306 1.392(4) . ?
C302 C303 1.389(4) . ?
C302 H302 0.9500 . ?
C303 C304 1.401(4) . ?
C304 C305 1.386(4) . ?
C304 H304 0.9500 . ?
C305 C306 1.386(4) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C307 C308 1.448(4) . ?
C307 H307 0.9500 . ?
C308 C313 1.403(4) . ?
C308 C309 1.419(4) . ?
C309 C310 1.405(4) . ?
C310 C311 1.392(4) . ?
C310 C314 1.485(4) . ?
C311 C312 1.376(4) . ?
C311 H311 0.9500 . ?
C312 C313 1.369(4) . ?
C313 H313 0.9500 . ?
C314 C319 1.398(4) . ?
C314 C315 1.401(4) . ?
C315 C316 1.384(4) . ?
C315 H315 0.9500 . ?
C316 C317 1.394(5) . ?
C316 C320 1.500(4) . ?
C317 C318 1.389(5) . ?
C317 H317 0.9500 . ?
C318 C319 1.390(5) . ?
C318 H318 0.9500 . ?
C319 H319 0.9500 . ?
C320 H32A 0.9900 . ?
C320 H32B 0.9900 . ?
C401 C402 1.390(4) . ?
C401 C406 1.393(4) . ?
C402 C403 1.394(4) . ?
C402 H402 0.9500 . ?
C403 C404 1.403(4) . ?
C404 C405 1.387(4) . ?
C404 H404 0.9500 . ?
C405 C406 1.395(4) . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
C407 C408 1.450(4) . ?
C407 H407 0.9500 . ?
C408 C413 1.400(4) . ?
C408 C409 1.410(4) . ?
C409 C410 1.409(4) . ?
C410 C411 1.401(4) . ?
C410 C414 1.490(4) . ?
C411 C412 1.381(4) . ?
C411 H411 0.9500 . ?
C412 C413 1.370(4) . ?
C413 H413 0.9500 . ?
C414 C419 1.384(4) . ?
C414 C415 1.403(4) . ?
C415 C416 1.398(4) . ?
C415 H415 0.9500 . ?
C416 C417 1.398(5) . ?
C416 C420 1.500(4) . ?
C417 C418 1.377(5) . ?
C417 H417 0.9500 . ?
C418 C419 1.392(4) . ?
C418 H418 0.9500 . ?
C419 H419 0.9500 . ?
C420 H42A 0.9900 . ?
C420 H42B 0.9900 . ?

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
Cl2 C1S Cl1 110.3(2) . . ?
Cl2 C1S Cl3 111.4(3) . . ?
Cl1 C1S Cl3 110.1(3) . . ?
Cl2 C1S H1S 108.3 . . ?
Cl1 C1S H1S 108.3 . . ?
Cl3 C1S H1S 108.3 . . ?
Cl2T C1T Cl1T 110.4(7) . . ?
Cl2T C1T Cl3T 108.3(8) . . ?
Cl1T C1T Cl3T 111.7(8) . . ?
Cl2T C1T H1T 108.8 . . ?
Cl1T C1T H1T 108.8 . . ?
Cl3T C1T H1T 108.8 . . ?
Cl6 C2S Cl4 113.9(3) . . ?
Cl6 C2S Cl5 109.6(3) . . ?
Cl4 C2S Cl5 107.3(3) . . ?
Cl6 C2S H2S 108.6 . . ?
Cl4 C2S H2S 108.6 . . ?
Cl5 C2S H2S 108.6 . . ?
Cl5T C2T Cl6T 103.4(12) . . ?
Cl5T C2T Cl4T 112.9(15) . . ?
Cl6T C2T Cl4T 125.1(15) . . ?
Cl5T C2T H2T 104.5 . . ?
Cl6T C2T H2T 104.5 . . ?
Cl4T C2T H2T 104.5 . . ?
C1P C2P C3P 113.4(17) . . ?
C2P C3P C4P 88.9(14) . . ?
C5P C4P C3P 108.8(16) . . ?
C2B C1B C6B 119.3(16) . . ?
C1B C2B C3B 120.4(16) . . ?
C2B C3B C4B 119.3(16) . . ?
C5B C4B C3B 120.2(16) . . ?
C4B C5B C6B 118.7(16) . . ?
C1B C6B C5B 120.7(16) . . ?
Cl9 C3S Cl7 118.4(12) . . ?
Cl9 C3S Cl8 118.3(11) . . ?
Cl7 C3S Cl8 103.9(10) . . ?
O6 S1 O7 119.28(14) . . ?
O6 S1 C201 108.18(13) . . ?
O7 S1 C201 108.36(13) . . ?
O6 S1 C101 108.91(13) . . ?
O7 S1 C101 107.71(13) . . ?
C201 S1 C101 103.23(13) . . ?
O9 S2 O10 119.52(13) . . ?
O9 S2 C301 108.18(13) . . ?
O10 S2 C301 108.46(13) . . ?
O9 S2 C401 108.18(13) . . ?
O10 S2 C401 107.84(13) . . ?
C301 S2 C401 103.49(12) . . ?
C109 O1 H1X 104(3) . . ?
C209 O2 H2X 113(3) . . ?
C309 O3 H3X 110(3) . . ?
C409 O4 H4X 109(3) . . ?
C220 O5 C120 110.3(3) . . ?
C420 O8 C320 110.3(2) . . ?
C107 N1 C103 121.6(3) . . ?
C207 N2 C203 117.7(2) . . ?
C307 N3 C303 118.6(2) . . ?
C407 N4 C403 119.9(2) . . ?
C106 C101 C102 122.4(3) . . ?
C106 C101 S1 119.1(2) . . ?
C102 C101 S1 118.4(2) . . ?
C103 C102 C101 119.0(3) . . ?
C103 C102 H102 120.5 . . ?
C101 C102 H102 120.5 . . ?
C102 C103 C104 119.4(3) . . ?
C102 C103 N1 116.1(3) . . ?
C104 C103 N1 124.5(3) . . ?
C105 C104 C103 120.6(3) . . ?
C105 C104 H104 119.7 . . ?
C103 C104 H104 119.7 . . ?
C104 C105 C106 120.9(3) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C101 C106 C105 117.7(3) . . ?
C101 C106 H106 121.1 . . ?
C105 C106 H106 121.1 . . ?
N1 C107 C108 121.3(3) . . ?
N1 C107 H107 119.3 . . ?
C108 C107 H107 119.3 . . ?
C113 C108 C109 120.3(3) . . ?
C113 C108 C107 119.0(3) . . ?
C109 C108 C107 120.8(3) . . ?
O1 C109 C110 118.8(3) . . ?
O1 C109 C108 121.1(3) . . ?
C110 C109 C108 120.1(3) . . ?
C111 C110 C109 118.3(3) . . ?
C111 C110 C114 119.8(3) . . ?
C109 C110 C114 121.9(3) . . ?
C112 C111 C110 120.4(3) . . ?
C112 C111 H111 119.8 . . ?
C110 C111 H111 119.8 . . ?
F1 C112 C111 118.3(3) . . ?
F1 C112 C113 118.9(3) . . ?
C111 C112 C113 122.8(3) . . ?
C112 C113 C108 118.0(3) . . ?
C112 C113 H113 121.0 . . ?
C108 C113 H113 121.0 . . ?
C115 C114 C119 118(2) . . ?
C15B C114 C19B 120(3) . . ?
C115 C114 C110 121(2) . . ?
C119 C114 C110 120.2(6) . . ?
C15B C114 C110 123(3) . . ?
C19B C114 C110 116.1(9) . . ?
C117 C116 C115 122(3) . . ?
C15B C116 C17B 115(4) . . ?
C15B C116 C120 122(4) . . ?
C117 C116 C120 116.0(7) . . ?
C115 C116 C120 122(2) . . ?
C17B C116 C120 122.9(9) . . ?
C114 C115 C116 120(4) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C116 C117 C118 117.4(9) . . ?
C116 C117 H117 121.3 . . ?
C118 C117 H117 121.3 . . ?
C117 C118 C119 121.1(10) . . ?
C117 C118 H118 119.4 . . ?
C119 C118 H118 119.4 . . ?
C114 C119 C118 121.2(9) . . ?
C114 C119 H119 119.4 . . ?
C118 C119 H119 119.4 . . ?
C116 C15B C114 124(6) . . ?
C116 C15B H15B 117.9 . . ?
C114 C15B H15B 117.9 . . ?
C18B C17B C116 123.7(16) . . ?
C18B C17B H17B 118.1 . . ?
C116 C17B H17B 118.1 . . ?
C19B C18B C17B 119.1(18) . . ?
C19B C18B H18B 120.5 . . ?
C17B C18B H18B 120.5 . . ?
C18B C19B C114 116.7(16) . . ?
C18B C19B H19B 121.6 . . ?
C114 C19B H19B 121.6 . . ?
O5 C120 C116 109.9(3) . . ?
O5 C120 H12A 109.7 . . ?
C116 C120 H12A 109.7 . . ?
O5 C120 H12B 109.7 . . ?
C116 C120 H12B 109.7 . . ?
H12A C120 H12B 108.2 . . ?
C206 C201 C202 121.9(3) . . ?
C206 C201 S1 119.8(2) . . ?
C202 C201 S1 118.3(2) . . ?
C201 C202 C203 118.6(3) . . ?
C201 C202 H202 120.7 . . ?
C203 C202 H202 120.7 . . ?
C202 C203 C204 120.0(2) . . ?
C202 C203 N2 117.7(2) . . ?
C204 C203 N2 122.3(2) . . ?
C205 C204 C203 119.9(3) . . ?
C205 C204 H204 120.0 . . ?
C203 C204 H204 120.0 . . ?
C206 C205 C204 120.4(3) . . ?
C206 C205 H205 119.8 . . ?
C204 C205 H205 119.8 . . ?
C201 C206 C205 119.0(3) . . ?
C201 C206 H206 120.5 . . ?
C205 C206 H206 120.5 . . ?
N2 C207 C208 122.3(3) . . ?
N2 C207 H207 118.9 . . ?
C208 C207 H207 118.9 . . ?
C213 C208 C209 120.0(2) . . ?
C213 C208 C207 118.9(3) . . ?
C209 C208 C207 121.1(2) . . ?
O2 C209 C210 118.6(3) . . ?
O2 C209 C208 121.1(2) . . ?
C210 C209 C208 120.3(3) . . ?
C211 C210 C209 118.3(3) . . ?
C211 C210 C214 121.2(2) . . ?
C209 C210 C214 120.5(3) . . ?
C212 C211 C210 120.6(3) . . ?
C212 C211 H211 119.7 . . ?
C210 C211 H211 119.7 . . ?
F2 C212 C213 119.4(3) . . ?
F2 C212 C211 118.5(2) . . ?
C213 C212 C211 122.1(3) . . ?
C212 C213 C208 118.7(3) . . ?
C212 C213 H213 120.6 . . ?
C208 C213 H213 120.6 . . ?
C215 C214 C219 118.7(3) . . ?
C215 C214 C210 120.9(3) . . ?
C219 C214 C210 120.4(3) . . ?
C216 C215 C214 121.4(3) . . ?
C216 C215 H215 119.3 . . ?
C214 C215 H215 119.3 . . ?
C215 C216 C217 119.0(3) . . ?
C215 C216 C220 119.4(3) . . ?
C217 C216 C220 121.6(3) . . ?
C218 C217 C216 120.2(3) . . ?
C218 C217 H217 119.9 . . ?
C216 C217 H217 119.9 . . ?
C217 C218 C219 120.6(3) . . ?
C217 C218 H218 119.7 . . ?
C219 C218 H218 119.7 . . ?
C218 C219 C214 120.1(3) . . ?
C218 C219 H219 119.9 . . ?
C214 C219 H219 119.9 . . ?
O5 C220 C216 109.3(3) . . ?
O5 C220 H22A 109.8 . . ?
C216 C220 H22A 109.8 . . ?
O5 C220 H22B 109.8 . . ?
C216 C220 H22B 109.8 . . ?
H22A C220 H22B 108.3 . . ?
C302 C301 C306 121.8(3) . . ?
C302 C301 S2 118.2(2) . . ?
C306 C301 S2 120.0(2) . . ?
C303 C302 C301 118.8(3) . . ?
C303 C302 H302 120.6 . . ?
C301 C302 H302 120.6 . . ?
C302 C303 C304 119.9(3) . . ?
C302 C303 N3 117.8(2) . . ?
C304 C303 N3 122.3(2) . . ?
C305 C304 C303 120.1(3) . . ?
C305 C304 H304 120.0 . . ?
C303 C304 H304 120.0 . . ?
C304 C305 C306 120.6(3) . . ?
C304 C305 H305 119.7 . . ?
C306 C305 H305 119.7 . . ?
C305 C306 C301 118.6(3) . . ?
C305 C306 H306 120.7 . . ?
C301 C306 H306 120.7 . . ?
N3 C307 C308 122.4(3) . . ?
N3 C307 H307 118.8 . . ?
C308 C307 H307 118.8 . . ?
C313 C308 C309 120.2(3) . . ?
C313 C308 C307 118.6(3) . . ?
C309 C308 C307 121.2(2) . . ?
O3 C309 C310 119.4(3) . . ?
O3 C309 C308 120.6(2) . . ?
C310 C309 C308 120.0(2) . . ?
C311 C310 C309 118.2(3) . . ?
C311 C310 C314 120.6(3) . . ?
C309 C310 C314 121.2(2) . . ?
C312 C311 C310 121.0(3) . . ?
C312 C311 H311 119.5 . . ?
C310 C311 H311 119.5 . . ?
F3 C312 C313 119.1(3) . . ?
F3 C312 C311 118.4(3) . . ?
C313 C312 C311 122.5(3) . . ?
C312 C313 C308 118.2(3) . . ?
C312 C313 H313 120.9 . . ?
C308 C313 H313 120.9 . . ?
C319 C314 C315 118.9(3) . . ?
C319 C314 C310 120.0(3) . . ?
C315 C314 C310 121.0(3) . . ?
C316 C315 C314 120.9(3) . . ?
C316 C315 H315 119.6 . . ?
C314 C315 H315 119.6 . . ?
C315 C316 C317 119.5(3) . . ?
C315 C316 C320 119.7(3) . . ?
C317 C316 C320 120.9(3) . . ?
C318 C317 C316 120.5(3) . . ?
C318 C317 H317 119.8 . . ?
C316 C317 H317 119.8 . . ?
C317 C318 C319 119.9(3) . . ?
C317 C318 H318 120.0 . . ?
C319 C318 H318 120.0 . . ?
C318 C319 C314 120.4(3) . . ?
C318 C319 H319 119.8 . . ?
C314 C319 H319 119.8 . . ?
O8 C320 C316 109.8(3) . . ?
O8 C320 H32A 109.7 . . ?
C316 C320 H32A 109.7 . . ?
O8 C320 H32B 109.7 . . ?
C316 C320 H32B 109.7 . . ?
H32A C320 H32B 108.2 . . ?
C402 C401 C406 122.5(2) . . ?
C402 C401 S2 118.1(2) . . ?
C406 C401 S2 119.4(2) . . ?
C401 C402 C403 118.8(2) . . ?
C401 C402 H402 120.6 . . ?
C403 C402 H402 120.6 . . ?
C402 C403 C404 119.5(2) . . ?
C402 C403 N4 116.2(2) . . ?
C404 C403 N4 124.3(2) . . ?
C405 C404 C403 120.5(2) . . ?
C405 C404 H404 119.8 . . ?
C403 C404 H404 119.8 . . ?
C404 C405 C406 120.7(2) . . ?
C404 C405 H405 119.6 . . ?
C406 C405 H405 119.6 . . ?
C401 C406 C405 117.9(2) . . ?
C401 C406 H406 121.1 . . ?
C405 C406 H406 121.1 . . ?
N4 C407 C408 121.9(3) . . ?
N4 C407 H407 119.0 . . ?
C408 C407 H407 119.0 . . ?
C413 C408 C409 120.4(3) . . ?
C413 C408 C407 117.9(3) . . ?
C409 C408 C407 121.7(3) . . ?
O4 C409 C410 118.2(3) . . ?
O4 C409 C408 121.5(2) . . ?
C410 C409 C408 120.3(3) . . ?
C411 C410 C409 117.9(3) . . ?
C411 C410 C414 119.3(2) . . ?
C409 C410 C414 122.8(2) . . ?
C412 C411 C410 120.6(3) . . ?
C412 C411 H411 119.7 . . ?
C410 C411 H411 119.7 . . ?
F4 C412 C413 119.1(3) . . ?
F4 C412 C411 118.5(3) . . ?
C413 C412 C411 122.4(3) . . ?
C412 C413 C408 118.4(3) . . ?
C412 C413 H413 120.8 . . ?
C408 C413 H413 120.8 . . ?
C419 C414 C415 118.3(3) . . ?
C419 C414 C410 118.9(3) . . ?
C415 C414 C410 122.7(3) . . ?
C416 C415 C414 120.9(3) . . ?
C416 C415 H415 119.5 . . ?
C414 C415 H415 119.5 . . ?
C415 C416 C417 118.9(3) . . ?
C415 C416 C420 120.9(3) . . ?
C417 C416 C420 120.1(3) . . ?
C418 C417 C416 120.6(3) . . ?
C418 C417 H417 119.7 . . ?
C416 C417 H417 119.7 . . ?
C417 C418 C419 119.8(3) . . ?
C417 C418 H418 120.1 . . ?
C419 C418 H418 120.1 . . ?
C414 C419 C418 121.3(3) . . ?
C414 C419 H419 119.3 . . ?
C418 C419 H419 119.3 . . ?
O8 C420 C416 110.3(3) . . ?
O8 C420 H42A 109.6 . . ?
C416 C420 H42A 109.6 . . ?
O8 C420 H42B 109.6 . . ?
C416 C420 H42B 109.6 . . ?
H42A C420 H42B 108.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1X N1 0.822(19) 1.80(2) 2.576(3) 157(4) .
O2 H2X N2 0.830(18) 1.88(3) 2.593(3) 144(3) .
O3 H3X N3 0.826(18) 1.85(2) 2.593(3) 148(3) .
O4 H4X N4 0.832(19) 1.87(3) 2.615(3) 149(4) .

_refine_diff_density_max         0.943
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.090

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

data_fx
_database_code_depnum_ccdc_archive 'CCDC 1054177'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Fe2(PIM)(Ar4F-PhCO2)2]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82.63 H56 Cl2.44 F4 Fe2 N2 O9 S'
_chemical_formula_weight         1527.26

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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   19.2065(12)
_cell_length_b                   13.5135(8)
_cell_length_c                   27.8480(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.2830(10)
_cell_angle_gamma                90
_cell_volume                     7133.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.60

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             3133
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.600
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6856
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            145354
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.679
_diffrn_reflns_theta_max         29.439
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19473
_reflns_number_gt                15325
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0890P)²+25.6278P] where P=(Fo²+2Fc²)/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         19473
_refine_ls_number_parameters     1014
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2224
_refine_ls_wR_factor_gt          0.2106
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.155
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.35248(3) 0.52939(4) 0.23496(2) 0.01436(11) Uani 1 1 d . . . . .
Fe2 Fe 0.24350(3) 0.58757(4) 0.32342(2) 0.01863(12) Uani 1 1 d . . . . .
C1S C 0.0863(3) 0.4860(4) 0.55575(18) 0.0447(12) Uani 1 1 d D . . . .
H1S1 H 0.0885 0.5370 0.5815 0.054 Uiso 1 1 calc R U . . .
H1S2 H 0.0405 0.4514 0.5535 0.054 Uiso 1 1 calc R U . . .
Cl1S Cl 0.09111(8) 0.54444(13) 0.49956(5) 0.0539(4) Uani 1 1 d D . . . .
Cl2S Cl 0.15468(9) 0.40088(13) 0.57192(5) 0.0600(4) Uani 1 1 d D . . . .
C1P C 0.094(2) 0.216(3) 0.3778(12) 0.064(4) Uani 0.281(5) 1 d D U P A 1
C2P C 0.0825(11) 0.2552(16) 0.4268(9) 0.069(3) Uani 0.281(5) 1 d D U P A 1
C3P C 0.0256(12) 0.1874(18) 0.4408(9) 0.071(3) Uani 0.281(5) 1 d D U P A 1
C4P C 0.0163(12) 0.2076(19) 0.4925(9) 0.075(3) Uani 0.281(5) 1 d D U P A 1
C5P C -0.0502(11) 0.153(2) 0.4984(11) 0.072(3) Uani 0.281(5) 1 d D U P A 1
C1R C 0.048(2) 0.119(2) 0.503(3) 0.075(3) Uani 0.108(4) 1 d D U P B 2
Cl1R Cl -0.0374(9) 0.0973(13) 0.4727(9) 0.083(3) Uani 0.108(4) 1 d D U P B 2
Cl2R Cl 0.0592(9) 0.2445(12) 0.4904(8) 0.074(3) Uani 0.108(4) 1 d D U P B 2
C1T C 0.041(2) 0.173(3) 0.4188(14) 0.069(3) Uani 0.114(4) 1 d D U P C 3
Cl1T Cl 0.0459(9) 0.2643(13) 0.4637(8) 0.078(3) Uani 0.114(4) 1 d D U P C 3
Cl2T Cl 0.0998(13) 0.231(2) 0.3861(8) 0.067(3) Uani 0.114(4) 1 d D U P C 3
S1 S 0.30274(5) 0.21770(6) 0.36057(3) 0.02181(19) Uani 1 1 d . . . . .
F1 F 0.35158(16) 0.1992(2) 0.10098(12) 0.0418(7) Uani 1 1 d . . . . .
F2 F 0.02598(18) 0.6637(2) 0.39515(12) 0.0508(8) Uani 1 1 d . . . . .
F3 F 0.50355(15) 0.31368(19) 0.45486(10) 0.0372(6) Uani 1 1 d . . . . .
F4 F 0.35799(16) 1.0021(2) 0.15403(10) 0.0392(6) Uani 1 1 d . . . . .
O1 O 0.37239(13) 0.57687(18) 0.17517(9) 0.0175(5) Uani 1 1 d . . . . .
O2 O 0.20606(14) 0.71612(19) 0.32076(10) 0.0213(5) Uani 1 1 d . . . . .
O3 O 0.24634(14) 0.5076(2) 0.21097(9) 0.0208(5) Uani 1 1 d . . . . .
O4 O 0.20630(14) 0.47793(19) 0.27985(9) 0.0195(5) Uani 1 1 d . . . . .
O5 O 0.33954(13) 0.59151(18) 0.29985(9) 0.0173(5) Uani 1 1 d . . . . .
O6 O 0.43995(14) 0.64775(19) 0.28270(9) 0.0198(5) Uani 1 1 d . . . . .
O7 O 0.11577(18) 0.8228(3) 0.12825(11) 0.0354(7) Uani 1 1 d . . . . .
O8 O 0.24274(16) 0.2212(2) 0.32236(11) 0.0271(6) Uani 1 1 d . . . . .
O9 O 0.31986(18) 0.1272(2) 0.38724(11) 0.0307(7) Uani 1 1 d . . . . .
N1 N 0.40809(16) 0.4019(2) 0.22826(11) 0.0171(6) Uani 1 1 d . . . . .
N2 N 0.23695(16) 0.5715(2) 0.39518(11) 0.0186(6) Uani 1 1 d . . . . .
C101 C 0.3768(2) 0.2532(3) 0.33398(13) 0.0204(7) Uani 1 1 d . . . . .
C102 C 0.3651(2) 0.3160(3) 0.29368(13) 0.0181(7) Uani 1 1 d . . . . .
H102 H 0.3199 0.3441 0.2832 0.022 Uiso 1 1 calc R U . . .
C103 C 0.42146(19) 0.3367(2) 0.26897(13) 0.0176(7) Uani 1 1 d . . . . .
C104 C 0.4872(2) 0.2956(3) 0.28514(14) 0.0210(7) Uani 1 1 d . . . . .
H104 H 0.5254 0.3095 0.2683 0.025 Uiso 1 1 calc R U . . .
C105 C 0.4977(2) 0.2343(3) 0.32570(14) 0.0250(8) Uani 1 1 d . . . . .
H105 H 0.5432 0.2071 0.3365 0.030 Uiso 1 1 calc R U . . .
C106 C 0.4427(2) 0.2125(3) 0.35060(14) 0.0246(8) Uani 1 1 d . . . . .
H106 H 0.4499 0.1706 0.3784 0.030 Uiso 1 1 calc R U . . .
C107 C 0.43273(19) 0.3785(3) 0.18872(13) 0.0180(7) Uani 1 1 d . . . . .
H107 H 0.4610 0.3206 0.1899 0.022 Uiso 1 1 calc R U . . .
C108 C 0.42105(18) 0.4321(3) 0.14375(12) 0.0167(6) Uani 1 1 d . . . . .
C109 C 0.38536(18) 0.5250(3) 0.13810(12) 0.0164(6) Uani 1 1 d . . . . .
C110 C 0.36385(19) 0.5626(3) 0.09053(13) 0.0191(7) Uani 1 1 d . . . . .
C111 C 0.3835(2) 0.5139(3) 0.05126(13) 0.0228(7) Uani 1 1 d . . . . .
H111 H 0.3690 0.5404 0.0196 0.027 Uiso 1 1 calc R U . . .
C112 C 0.4240(2) 0.4268(3) 0.05621(13) 0.0230(7) Uani 1 1 d . . . . .
C113 C 0.44132(19) 0.3867(3) 0.10203(13) 0.0202(7) Uani 1 1 d . . . . .
H113 H 0.4676 0.3269 0.1059 0.024 Uiso 1 1 calc R U . . .
C114 C 0.4442(2) 0.3774(4) 0.01186(14) 0.0315(9) Uani 1 1 d . . . . .
H11A H 0.4893 0.4042 0.0056 0.047 Uiso 1 1 calc R U . . .
H11B H 0.4077 0.3901 -0.0163 0.047 Uiso 1 1 calc R U . . .
H11C H 0.4488 0.3059 0.0175 0.047 Uiso 1 1 calc R U . . .
C115 C 0.3190(2) 0.6521(3) 0.08506(13) 0.0205(7) Uani 1 1 d . . . . .
C116 C 0.2585(2) 0.6547(3) 0.10730(14) 0.0228(7) Uani 1 1 d . . . . .
H116 H 0.2451 0.5971 0.1232 0.027 Uiso 1 1 calc R U . . .
C117 C 0.2174(2) 0.7403(3) 0.10653(15) 0.0266(8) Uani 1 1 d . . . . .
C118 C 0.2363(2) 0.8230(3) 0.08209(15) 0.0295(9) Uani 1 1 d . . . . .
H118 H 0.2087 0.8815 0.0810 0.035 Uiso 1 1 calc R U . . .
C119 C 0.2951(2) 0.8206(3) 0.05918(15) 0.0305(9) Uani 1 1 d . . . . .
H119 H 0.3073 0.8776 0.0423 0.037 Uiso 1 1 calc R U . . .
C120 C 0.3365(2) 0.7361(3) 0.06057(14) 0.0248(8) Uani 1 1 d . . . . .
H120 H 0.3769 0.7355 0.0448 0.030 Uiso 1 1 calc R U . . .
C121 C 0.1610(2) 0.7410(3) 0.13859(17) 0.0315(9) Uani 1 1 d . . . . .
H12A H 0.1331 0.6791 0.1334 0.038 Uiso 1 1 calc R U . . .
H12B H 0.1835 0.7433 0.1731 0.038 Uiso 1 1 calc R U . . .
C201 C 0.2882(2) 0.3090(3) 0.40326(14) 0.0214(7) Uani 1 1 d . . . . .
C202 C 0.2706(2) 0.4032(3) 0.38578(13) 0.0216(7) Uani 1 1 d . . . . .
H202 H 0.2718 0.4181 0.3526 0.026 Uiso 1 1 calc R U . . .
C203 C 0.2512(2) 0.4762(3) 0.41636(13) 0.0192(7) Uani 1 1 d . . . . .
C204 C 0.2474(3) 0.4506(3) 0.46438(15) 0.0303(9) Uani 1 1 d . . . . .
H204 H 0.2324 0.4983 0.4856 0.036 Uiso 1 1 calc R U . . .
C205 C 0.2655(3) 0.3554(3) 0.48147(16) 0.0364(10) Uani 1 1 d . . . . .
H205 H 0.2630 0.3391 0.5143 0.044 Uiso 1 1 calc R U . . .
C206 C 0.2871(3) 0.2843(3) 0.45105(15) 0.0304(9) Uani 1 1 d . . . . .
H206 H 0.3009 0.2202 0.4630 0.036 Uiso 1 1 calc R U . . .
C207 C 0.2244(2) 0.6462(3) 0.42193(14) 0.0218(7) Uani 1 1 d . . . . .
H207 H 0.2249 0.6334 0.4555 0.026 Uiso 1 1 calc R U . . .
C208 C 0.2099(2) 0.7460(3) 0.40583(14) 0.0209(7) Uani 1 1 d . . . . .
C209 C 0.20083(19) 0.7766(3) 0.35673(14) 0.0199(7) Uani 1 1 d . . . . .
C210 C 0.1864(2) 0.8787(3) 0.34543(15) 0.0231(7) Uani 1 1 d . . . . .
C211 C 0.1857(2) 0.9445(3) 0.38327(16) 0.0265(8) Uani 1 1 d . . . . .
H211 H 0.1778 1.0125 0.3756 0.032 Uiso 1 1 calc R U . . .
C212 C 0.1961(2) 0.9161(3) 0.43255(17) 0.0306(9) Uani 1 1 d . . . . .
C213 C 0.2064(2) 0.8175(3) 0.44286(15) 0.0278(8) Uani 1 1 d . . . . .
H213 H 0.2113 0.7962 0.4758 0.033 Uiso 1 1 calc R U . . .
C214 C 0.1969(3) 0.9925(4) 0.47225(19) 0.0451(13) Uani 1 1 d . . . . .
H21A H 0.2071 0.9601 0.5041 0.068 Uiso 1 1 calc R U . . .
H21B H 0.1507 1.0249 0.4688 0.068 Uiso 1 1 calc R U . . .
H21C H 0.2333 1.0421 0.4696 0.068 Uiso 1 1 calc R U . . .
C215 C 0.1758(2) 0.9139(3) 0.29426(15) 0.0234(7) Uani 1 1 d . . . . .
C216 C 0.1352(2) 0.8621(3) 0.25588(15) 0.0230(7) Uani 1 1 d . . . . .
H216 H 0.1148 0.8004 0.2623 0.028 Uiso 1 1 calc R U . . .
C217 C 0.1242(2) 0.8992(3) 0.20906(16) 0.0279(8) Uani 1 1 d . . . . .
C218 C 0.1546(3) 0.9900(3) 0.19985(19) 0.0407(11) Uani 1 1 d . . . . .
H218 H 0.1469 1.0170 0.1679 0.049 Uiso 1 1 calc R U . . .
C219 C 0.1955(3) 1.0400(3) 0.2371(2) 0.0437(12) Uani 1 1 d . . . . .
H219 H 0.2166 1.1011 0.2306 0.052 Uiso 1 1 calc R U . . .
C220 C 0.2061(3) 1.0027(3) 0.28337(19) 0.0340(10) Uani 1 1 d . . . . .
H220 H 0.2347 1.0384 0.3086 0.041 Uiso 1 1 calc R U . . .
C221 C 0.0794(2) 0.8450(4) 0.16788(17) 0.0344(10) Uani 1 1 d . . . . .
H22A H 0.0625 0.7825 0.1805 0.041 Uiso 1 1 calc R U . . .
H22B H 0.0375 0.8859 0.1557 0.041 Uiso 1 1 calc R U . . .
C301 C 0.12824(19) 0.4534(3) 0.20480(14) 0.0198(7) Uani 1 1 d . . . . .
C302 C 0.1267(2) 0.4040(3) 0.15999(14) 0.0209(7) Uani 1 1 d . . . . .
C303 C 0.0628(2) 0.3933(3) 0.12864(15) 0.0275(8) Uani 1 1 d . . . . .
H303 H 0.0616 0.3603 0.0984 0.033 Uiso 1 1 calc R U . . .
C304 C 0.0012(2) 0.4304(4) 0.14121(17) 0.0318(9) Uani 1 1 d . . . . .
H304 H -0.0418 0.4250 0.1191 0.038 Uiso 1 1 calc R U . . .
C305 C 0.0021(2) 0.4752(3) 0.18576(17) 0.0307(9) Uani 1 1 d . . . . .
H305 H -0.0408 0.4992 0.1942 0.037 Uiso 1 1 calc R U . . .
C306 C 0.0644(2) 0.4865(3) 0.21887(14) 0.0225(7) Uani 1 1 d . . . . .
C307 C 0.19820(19) 0.4810(2) 0.23386(13) 0.0175(6) Uani 1 1 d . . . . .
C308 C 0.1896(2) 0.3553(3) 0.14581(14) 0.0207(7) Uani 1 1 d . . . . .
C309 C 0.2282(2) 0.2864(3) 0.17663(14) 0.0236(7) Uani 1 1 d . . . . .
H309 H 0.2169 0.2756 0.2082 0.028 Uiso 1 1 calc R U . . .
C310 C 0.2829(2) 0.2335(3) 0.16175(16) 0.0280(8) Uani 1 1 d . . . . .
H310 H 0.3088 0.1860 0.1826 0.034 Uiso 1 1 calc R U . . .
C311 C 0.2987(2) 0.2515(3) 0.11591(17) 0.0300(9) Uani 1 1 d . . . . .
C312 C 0.2627(2) 0.3202(3) 0.08500(15) 0.0290(9) Uani 1 1 d . . . . .
H312 H 0.2753 0.3320 0.0539 0.035 Uiso 1 1 calc R U . . .
C313 C 0.2081(2) 0.3715(3) 0.10012(14) 0.0247(8) Uani 1 1 d . . . . .
H313 H 0.1826 0.4188 0.0790 0.030 Uiso 1 1 calc R U . . .
C314 C 0.0577(2) 0.5338(3) 0.26634(15) 0.0253(8) Uani 1 1 d . . . . .
C315 C 0.0764(2) 0.4849(3) 0.31061(16) 0.0284(8) Uani 1 1 d . . . . .
H315 H 0.0967 0.4207 0.3110 0.034 Uiso 1 1 calc R U . . .
C316 C 0.0659(2) 0.5282(4) 0.35423(17) 0.0321(9) Uani 1 1 d . . . . .
H316 H 0.0789 0.4948 0.3843 0.039 Uiso 1 1 calc R U . . .
C317 C 0.0360(3) 0.6214(4) 0.35233(19) 0.0368(11) Uani 1 1 d . . . . .
C318 C 0.0153(3) 0.6706(3) 0.30983(19) 0.0376(11) Uani 1 1 d . . . . .
H318 H -0.0059 0.7341 0.3098 0.045 Uiso 1 1 calc R U . . .
C319 C 0.0258(2) 0.6270(3) 0.26668(18) 0.0320(9) Uani 1 1 d . . . . .
H319 H 0.0111 0.6606 0.2368 0.038 Uiso 1 1 calc R U . . .
C401 C 0.39302(18) 0.7259(3) 0.34860(12) 0.0162(6) Uani 1 1 d . . . . .
C402 C 0.40693(19) 0.6930(3) 0.39735(13) 0.0202(7) Uani 1 1 d . . . . .
C403 C 0.3997(2) 0.7603(3) 0.43420(14) 0.0259(8) Uani 1 1 d . . . . .
H403 H 0.4085 0.7393 0.4672 0.031 Uiso 1 1 calc R U . . .
C404 C 0.3799(2) 0.8565(3) 0.42336(15) 0.0295(9) Uani 1 1 d . . . . .
H404 H 0.3730 0.9005 0.4488 0.035 Uiso 1 1 calc R U . . .
C405 C 0.3699(2) 0.8898(3) 0.37605(15) 0.0246(8) Uani 1 1 d . . . . .
H405 H 0.3579 0.9572 0.3693 0.029 Uiso 1 1 calc R U . . .
C406 C 0.37699(19) 0.8258(3) 0.33778(13) 0.0184(7) Uani 1 1 d . . . . .
C407 C 0.39376(19) 0.6526(2) 0.30835(12) 0.0160(6) Uani 1 1 d . . . . .
C408 C 0.4323(2) 0.5913(3) 0.41098(13) 0.0199(7) Uani 1 1 d . . . . .
C409 C 0.4840(2) 0.5451(3) 0.38947(14) 0.0234(7) Uani 1 1 d . . . . .
H409 H 0.5034 0.5786 0.3647 0.028 Uiso 1 1 calc R U . . .
C410 C 0.5081(2) 0.4499(3) 0.40356(14) 0.0248(8) Uani 1 1 d . . . . .
H410 H 0.5425 0.4177 0.3881 0.030 Uiso 1 1 calc R U . . .
C411 C 0.4807(2) 0.4048(3) 0.44041(14) 0.0264(8) Uani 1 1 d . . . . .
C412 C 0.4317(2) 0.4497(3) 0.46450(15) 0.0285(9) Uani 1 1 d . . . . .
H412 H 0.4147 0.4171 0.4905 0.034 Uiso 1 1 calc R U . . .
C413 C 0.4079(2) 0.5438(3) 0.44970(14) 0.0244(8) Uani 1 1 d . . . . .
H413 H 0.3746 0.5762 0.4661 0.029 Uiso 1 1 calc R U . . .
C414 C 0.36998(19) 0.8696(3) 0.28840(14) 0.0198(7) Uani 1 1 d . . . . .
C415 C 0.3304(2) 0.8273(3) 0.24732(14) 0.0223(7) Uani 1 1 d . . . . .
H415 H 0.3056 0.7673 0.2503 0.027 Uiso 1 1 calc R U . . .
C416 C 0.3266(2) 0.8717(3) 0.20206(15) 0.0271(8) Uani 1 1 d . . . . .
H416 H 0.2999 0.8422 0.1740 0.032 Uiso 1 1 calc R U . . .
C417 C 0.3621(2) 0.9591(3) 0.19858(16) 0.0284(8) Uani 1 1 d . . . . .
C418 C 0.4018(2) 1.0041(3) 0.23781(17) 0.0301(9) Uani 1 1 d . . . . .
H418 H 0.4261 1.0643 0.2343 0.036 Uiso 1 1 calc R U . . .
C419 C 0.4054(2) 0.9592(3) 0.28274(16) 0.0252(8) Uani 1 1 d . . . . .
H419 H 0.4324 0.9894 0.3105 0.030 Uiso 1 1 calc R U . . .


_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 O1 1.880(3) . ?
Fe1 O5 2.044(2) . ?
Fe1 N1 2.051(3) . ?
Fe1 O3 2.062(3) . ?
Fe2 O2 1.877(3) . ?
Fe2 O4 1.974(3) . ?
Fe2 N2 2.034(3) . ?
Fe2 O5 2.056(3) . ?
C1S Cl2S 1.749(6) . ?
C1S Cl1S 1.768(5) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C1P C2P 1.515(19) . ?
C2P C3P 1.523(18) . ?
C3P C4P 1.506(18) . ?
C4P C5P 1.503(18) . ?
C1R Cl1R 1.74(2) . ?
C1R Cl2R 1.75(2) . ?
C1T Cl2T 1.75(2) . ?
C1T Cl1T 1.75(2) . ?
S1 O8 1.438(3) . ?
S1 O9 1.442(3) . ?
S1 C201 1.766(4) . ?
S1 C101 1.773(4) . ?
F1 C311 1.357(5) . ?
F2 C317 1.363(5) . ?
F3 C411 1.347(5) . ?
F4 C417 1.361(5) . ?
O1 C109 1.305(4) . ?
O2 C209 1.309(4) . ?
O3 C307 1.257(4) . ?
O4 C307 1.265(4) . ?
O5 C407 1.320(4) . ?
O6 C407 1.227(4) . ?
O7 C121 1.408(5) . ?
O7 C221 1.430(5) . ?
N1 C107 1.306(4) . ?
N1 C103 1.426(5) . ?
N2 C207 1.300(5) . ?
N2 C203 1.424(5) . ?
C101 C106 1.389(6) . ?
C101 C102 1.396(5) . ?
C102 C103 1.401(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.387(5) . ?
C104 C105 1.389(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.386(6) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.433(5) . ?
C107 H107 0.9500 . ?
C108 C113 1.422(5) . ?
C108 C109 1.427(5) . ?
C109 C110 1.417(5) . ?
C110 C111 1.379(5) . ?
C110 C115 1.478(5) . ?
C111 C112 1.406(6) . ?
C111 H111 0.9500 . ?
C112 C113 1.377(5) . ?
C112 C114 1.509(5) . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 C120 1.393(5) . ?
C115 C116 1.404(5) . ?
C116 C117 1.398(5) . ?
C116 H116 0.9500 . ?
C117 C118 1.387(6) . ?
C117 C121 1.511(6) . ?
C118 C119 1.385(6) . ?
C118 H118 0.9500 . ?
C119 C120 1.389(6) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C201 C206 1.375(5) . ?
C201 C202 1.385(5) . ?
C202 C203 1.393(5) . ?
C202 H202 0.9500 . ?
C203 C204 1.394(5) . ?
C204 C205 1.397(6) . ?
C204 H204 0.9500 . ?
C205 C206 1.388(6) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C207 C208 1.435(5) . ?
C207 H207 0.9500 . ?
C208 C209 1.412(5) . ?
C208 C213 1.422(5) . ?
C209 C210 1.432(5) . ?
C210 C211 1.380(5) . ?
C210 C215 1.485(6) . ?
C211 C212 1.408(6) . ?
C211 H211 0.9500 . ?
C212 C213 1.370(6) . ?
C212 C214 1.511(6) . ?
C213 H213 0.9500 . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 C220 1.389(6) . ?
C215 C216 1.404(6) . ?
C216 C217 1.381(6) . ?
C216 H216 0.9500 . ?
C217 C218 1.400(7) . ?
C217 C221 1.508(7) . ?
C218 C219 1.373(8) . ?
C218 H218 0.9500 . ?
C219 C220 1.369(7) . ?
C219 H219 0.9500 . ?
C220 H220 0.9500 . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C301 C302 1.411(5) . ?
C301 C306 1.418(5) . ?
C301 C307 1.500(5) . ?
C302 C303 1.394(5) . ?
C302 C308 1.485(5) . ?
C303 C304 1.381(6) . ?
C303 H303 0.9500 . ?
C304 C305 1.378(7) . ?
C304 H304 0.9500 . ?
C305 C306 1.396(6) . ?
C305 H305 0.9500 . ?
C306 C314 1.492(6) . ?
C308 C313 1.392(5) . ?
C308 C309 1.396(6) . ?
C309 C310 1.388(6) . ?
C309 H309 0.9500 . ?
C310 C311 1.380(6) . ?
C310 H310 0.9500 . ?
C311 C312 1.373(7) . ?
C312 C313 1.380(6) . ?
C312 H312 0.9500 . ?
C313 H313 0.9500 . ?
C314 C315 1.394(6) . ?
C314 C319 1.402(6) . ?
C315 C316 1.392(6) . ?
C315 H315 0.9500 . ?
C316 C317 1.382(7) . ?
C316 H316 0.9500 . ?
C317 C318 1.359(8) . ?
C318 C319 1.382(7) . ?
C318 H318 0.9500 . ?
C319 H319 0.9500 . ?
C401 C406 1.407(5) . ?
C401 C402 1.412(5) . ?
C401 C407 1.498(5) . ?
C402 C403 1.395(5) . ?
C402 C408 1.487(5) . ?
C403 C404 1.375(6) . ?
C403 H403 0.9500 . ?
C404 C405 1.376(6) . ?
C404 H404 0.9500 . ?
C405 C406 1.396(5) . ?
C405 H405 0.9500 . ?
C406 C414 1.483(5) . ?
C408 C409 1.388(5) . ?
C408 C413 1.399(5) . ?
C409 C410 1.401(5) . ?
C409 H409 0.9500 . ?
C410 C411 1.370(6) . ?
C410 H410 0.9500 . ?
C411 C412 1.381(6) . ?
C412 C413 1.391(6) . ?
C412 H412 0.9500 . ?
C413 H413 0.9500 . ?
C414 C415 1.390(5) . ?
C414 C419 1.411(5) . ?
C415 C416 1.387(6) . ?
C415 H415 0.9500 . ?
C416 C417 1.376(6) . ?
C416 H416 0.9500 . ?
C417 C418 1.370(6) . ?
C418 C419 1.382(6) . ?
C418 H418 0.9500 . ?
C419 H419 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O5 135.55(10) . . ?
O1 Fe1 N1 91.30(11) . . ?
O5 Fe1 N1 124.39(11) . . ?
O1 Fe1 O3 95.36(11) . . ?
O5 Fe1 O3 95.19(10) . . ?
N1 Fe1 O3 110.64(12) . . ?
O2 Fe2 O4 124.88(12) . . ?
O2 Fe2 N2 93.08(12) . . ?
O4 Fe2 N2 116.74(12) . . ?
O2 Fe2 O5 108.73(11) . . ?
O4 Fe2 O5 94.45(10) . . ?
N2 Fe2 O5 121.16(12) . . ?
Cl2S C1S Cl1S 112.2(3) . . ?
Cl2S C1S H1S1 109.2 . . ?
Cl1S C1S H1S1 109.2 . . ?
Cl2S C1S H1S2 109.2 . . ?
Cl1S C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 107.9 . . ?
C1P C2P C3P 103.5(19) . . ?
C4P C3P C2P 109.6(18) . . ?
C5P C4P C3P 104.4(18) . . ?
Cl1R C1R Cl2R 101.9(16) . . ?
Cl2T C1T Cl1T 95.2(16) . . ?
O8 S1 O9 119.87(18) . . ?
O8 S1 C201 106.29(18) . . ?
O9 S1 C201 107.07(18) . . ?
O8 S1 C101 106.48(18) . . ?
O9 S1 C101 108.24(19) . . ?
C201 S1 C101 108.49(17) . . ?
C109 O1 Fe1 127.5(2) . . ?
C209 O2 Fe2 128.6(2) . . ?
C307 O3 Fe1 130.3(2) . . ?
C307 O4 Fe2 124.8(2) . . ?
C407 O5 Fe1 102.2(2) . . ?
C407 O5 Fe2 132.9(2) . . ?
Fe1 O5 Fe2 121.00(12) . . ?
C121 O7 C221 111.7(3) . . ?
C107 N1 C103 118.5(3) . . ?
C107 N1 Fe1 123.0(3) . . ?
C103 N1 Fe1 118.4(2) . . ?
C207 N2 C203 120.4(3) . . ?
C207 N2 Fe2 121.8(3) . . ?
C203 N2 Fe2 117.7(2) . . ?
C106 C101 C102 121.9(4) . . ?
C106 C101 S1 120.2(3) . . ?
C102 C101 S1 117.6(3) . . ?
C101 C102 C103 118.6(3) . . ?
C101 C102 H102 120.7 . . ?
C103 C102 H102 120.7 . . ?
C104 C103 C102 119.7(3) . . ?
C104 C103 N1 122.9(3) . . ?
C102 C103 N1 117.3(3) . . ?
C103 C104 C105 120.5(4) . . ?
C103 C104 H104 119.7 . . ?
C105 C104 H104 119.7 . . ?
C106 C105 C104 120.7(4) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C105 C106 C101 118.4(4) . . ?
C105 C106 H106 120.8 . . ?
C101 C106 H106 120.8 . . ?
N1 C107 C108 126.0(3) . . ?
N1 C107 H107 117.0 . . ?
C108 C107 H107 117.0 . . ?
C113 C108 C109 118.6(3) . . ?
C113 C108 C107 118.1(3) . . ?
C109 C108 C107 123.1(3) . . ?
O1 C109 C110 118.9(3) . . ?
O1 C109 C108 122.4(3) . . ?
C110 C109 C108 118.7(3) . . ?
C111 C110 C109 119.7(3) . . ?
C111 C110 C115 122.5(3) . . ?
C109 C110 C115 117.8(3) . . ?
C110 C111 C112 122.6(3) . . ?
C110 C111 H111 118.7 . . ?
C112 C111 H111 118.7 . . ?
C113 C112 C111 117.9(3) . . ?
C113 C112 C114 122.0(4) . . ?
C111 C112 C114 120.1(3) . . ?
C112 C113 C108 122.0(3) . . ?
C112 C113 H113 119.0 . . ?
C108 C113 H113 119.0 . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C120 C115 C116 118.6(4) . . ?
C120 C115 C110 122.3(3) . . ?
C116 C115 C110 119.0(3) . . ?
C117 C116 C115 121.3(4) . . ?
C117 C116 H116 119.4 . . ?
C115 C116 H116 119.4 . . ?
C118 C117 C116 118.9(4) . . ?
C118 C117 C121 123.7(4) . . ?
C116 C117 C121 116.9(4) . . ?
C119 C118 C117 120.3(4) . . ?
C119 C118 H118 119.8 . . ?
C117 C118 H118 119.8 . . ?
C118 C119 C120 120.8(4) . . ?
C118 C119 H119 119.6 . . ?
C120 C119 H119 119.6 . . ?
C119 C120 C115 120.1(4) . . ?
C119 C120 H120 120.0 . . ?
C115 C120 H120 120.0 . . ?
O7 C121 C117 111.2(4) . . ?
O7 C121 H12A 109.4 . . ?
C117 C121 H12A 109.4 . . ?
O7 C121 H12B 109.4 . . ?
C117 C121 H12B 109.4 . . ?
H12A C121 H12B 108.0 . . ?
C206 C201 C202 121.5(4) . . ?
C206 C201 S1 120.7(3) . . ?
C202 C201 S1 117.5(3) . . ?
C201 C202 C203 120.7(3) . . ?
C201 C202 H202 119.6 . . ?
C203 C202 H202 119.6 . . ?
C202 C203 C204 118.1(3) . . ?
C202 C203 N2 116.1(3) . . ?
C204 C203 N2 125.8(3) . . ?
C203 C204 C205 120.4(4) . . ?
C203 C204 H204 119.8 . . ?
C205 C204 H204 119.8 . . ?
C206 C205 C204 120.8(4) . . ?
C206 C205 H205 119.6 . . ?
C204 C205 H205 119.6 . . ?
C201 C206 C205 118.4(4) . . ?
C201 C206 H206 120.8 . . ?
C205 C206 H206 120.8 . . ?
N2 C207 C208 126.6(4) . . ?
N2 C207 H207 116.7 . . ?
C208 C207 H207 116.7 . . ?
C209 C208 C213 119.3(4) . . ?
C209 C208 C207 124.4(3) . . ?
C213 C208 C207 116.2(4) . . ?
O2 C209 C208 123.0(3) . . ?
O2 C209 C210 118.0(3) . . ?
C208 C209 C210 119.0(3) . . ?
C211 C210 C209 118.6(4) . . ?
C211 C210 C215 120.6(4) . . ?
C209 C210 C215 120.7(3) . . ?
C210 C211 C212 123.5(4) . . ?
C210 C211 H211 118.3 . . ?
C212 C211 H211 118.3 . . ?
C213 C212 C211 117.5(4) . . ?
C213 C212 C214 121.8(4) . . ?
C211 C212 C214 120.7(4) . . ?
C212 C213 C208 122.0(4) . . ?
C212 C213 H213 119.0 . . ?
C208 C213 H213 119.0 . . ?
C212 C214 H21A 109.5 . . ?
C212 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C212 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
C220 C215 C216 117.7(4) . . ?
C220 C215 C210 119.3(4) . . ?
C216 C215 C210 123.0(4) . . ?
C217 C216 C215 121.3(4) . . ?
C217 C216 H216 119.3 . . ?
C215 C216 H216 119.3 . . ?
C216 C217 C218 119.1(4) . . ?
C216 C217 C221 121.6(4) . . ?
C218 C217 C221 119.3(4) . . ?
C219 C218 C217 119.9(5) . . ?
C219 C218 H218 120.1 . . ?
C217 C218 H218 120.1 . . ?
C220 C219 C218 120.7(5) . . ?
C220 C219 H219 119.7 . . ?
C218 C219 H219 119.7 . . ?
C219 C220 C215 121.3(5) . . ?
C219 C220 H220 119.3 . . ?
C215 C220 H220 119.3 . . ?
O7 C221 C217 113.5(4) . . ?
O7 C221 H22A 108.9 . . ?
C217 C221 H22A 108.9 . . ?
O7 C221 H22B 108.9 . . ?
C217 C221 H22B 108.9 . . ?
H22A C221 H22B 107.7 . . ?
C302 C301 C306 119.8(3) . . ?
C302 C301 C307 119.0(3) . . ?
C306 C301 C307 120.8(3) . . ?
C303 C302 C301 119.6(4) . . ?
C303 C302 C308 117.4(3) . . ?
C301 C302 C308 122.9(3) . . ?
C304 C303 C302 120.5(4) . . ?
C304 C303 H303 119.8 . . ?
C302 C303 H303 119.8 . . ?
C305 C304 C303 120.1(4) . . ?
C305 C304 H304 120.0 . . ?
C303 C304 H304 120.0 . . ?
C304 C305 C306 121.8(4) . . ?
C304 C305 H305 119.1 . . ?
C306 C305 H305 119.1 . . ?
C305 C306 C301 118.0(4) . . ?
C305 C306 C314 116.4(4) . . ?
C301 C306 C314 125.6(4) . . ?
O3 C307 O4 122.8(3) . . ?
O3 C307 C301 117.7(3) . . ?
O4 C307 C301 119.4(3) . . ?
C313 C308 C309 118.6(4) . . ?
C313 C308 C302 120.8(4) . . ?
C309 C308 C302 120.4(3) . . ?
C310 C309 C308 120.8(4) . . ?
C310 C309 H309 119.6 . . ?
C308 C309 H309 119.6 . . ?
C311 C310 C309 118.3(4) . . ?
C311 C310 H310 120.8 . . ?
C309 C310 H310 120.8 . . ?
F1 C311 C312 119.0(4) . . ?
F1 C311 C310 118.6(4) . . ?
C312 C311 C310 122.4(4) . . ?
C311 C312 C313 118.6(4) . . ?
C311 C312 H312 120.7 . . ?
C313 C312 H312 120.7 . . ?
C312 C313 C308 121.2(4) . . ?
C312 C313 H313 119.4 . . ?
C308 C313 H313 119.4 . . ?
C315 C314 C319 118.1(4) . . ?
C315 C314 C306 122.3(4) . . ?
C319 C314 C306 119.4(4) . . ?
C316 C315 C314 121.3(4) . . ?
C316 C315 H315 119.4 . . ?
C314 C315 H315 119.4 . . ?
C317 C316 C315 117.9(4) . . ?
C317 C316 H316 121.0 . . ?
C315 C316 H316 121.0 . . ?
C318 C317 F2 119.6(4) . . ?
C318 C317 C316 122.6(4) . . ?
F2 C317 C316 117.7(5) . . ?
C317 C318 C319 119.1(4) . . ?
C317 C318 H318 120.5 . . ?
C319 C318 H318 120.5 . . ?
C318 C319 C314 120.9(4) . . ?
C318 C319 H319 119.5 . . ?
C314 C319 H319 119.5 . . ?
C406 C401 C402 120.6(3) . . ?
C406 C401 C407 120.2(3) . . ?
C402 C401 C407 119.2(3) . . ?
C403 C402 C401 118.4(4) . . ?
C403 C402 C408 118.8(3) . . ?
C401 C402 C408 122.7(3) . . ?
C404 C403 C402 120.8(4) . . ?
C404 C403 H403 119.6 . . ?
C402 C403 H403 119.6 . . ?
C403 C404 C405 120.7(4) . . ?
C403 C404 H404 119.7 . . ?
C405 C404 H404 119.7 . . ?
C404 C405 C406 120.9(4) . . ?
C404 C405 H405 119.6 . . ?
C406 C405 H405 119.6 . . ?
C405 C406 C401 118.4(3) . . ?
C405 C406 C414 117.1(3) . . ?
C401 C406 C414 124.4(3) . . ?
O6 C407 O5 119.1(3) . . ?
O6 C407 C401 124.5(3) . . ?
O5 C407 C401 116.5(3) . . ?
C409 C408 C413 118.6(4) . . ?
C409 C408 C402 122.3(3) . . ?
C413 C408 C402 118.9(3) . . ?
C408 C409 C410 121.3(4) . . ?
C408 C409 H409 119.4 . . ?
C410 C409 H409 119.4 . . ?
C411 C410 C409 117.9(4) . . ?
C411 C410 H410 121.0 . . ?
C409 C410 H410 121.0 . . ?
F3 C411 C410 119.0(4) . . ?
F3 C411 C412 118.1(4) . . ?
C410 C411 C412 122.9(4) . . ?
C411 C412 C413 118.4(4) . . ?
C411 C412 H412 120.8 . . ?
C413 C412 H412 120.8 . . ?
C412 C413 C408 120.8(4) . . ?
C412 C413 H413 119.6 . . ?
C408 C413 H413 119.6 . . ?
C415 C414 C419 118.1(4) . . ?
C415 C414 C406 123.7(3) . . ?
C419 C414 C406 118.2(3) . . ?
C416 C415 C414 120.8(4) . . ?
C416 C415 H415 119.6 . . ?
C414 C415 H415 119.6 . . ?
C417 C416 C415 118.8(4) . . ?
C417 C416 H416 120.6 . . ?
C415 C416 H416 120.6 . . ?
F4 C417 C418 118.7(4) . . ?
F4 C417 C416 118.3(4) . . ?
C418 C417 C416 122.9(4) . . ?
C417 C418 C419 117.9(4) . . ?
C417 C418 H418 121.1 . . ?
C419 C418 H418 121.1 . . ?
C418 C419 C414 121.6(4) . . ?
C418 C419 H419 119.2 . . ?
C414 C419 H419 119.2 . . ?

_refine_diff_density_max         1.741
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.130


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

data_xf
_database_code_depnum_ccdc_archive 'CCDC 1054178'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Fe2(F2PIM)(ArTolCO2)2]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85.31 H67.17 Cl3.92 F2 Fe2 N2 O9 S'
_chemical_formula_weight         1584.96

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_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                   29.279(3)
_cell_length_b                   15.9399(16)
_cell_length_c                   34.344(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.405(2)
_cell_angle_gamma                90
_cell_volume                     14596(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9999
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      29.25

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             6541
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.637
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6380
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            142048
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.488
_diffrn_reflns_theta_max         29.607
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20367
_reflns_number_gt                14557
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0911P)²+66.2603P] where P=(Fo²+2Fc²)/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         20367
_refine_ls_number_parameters     1043
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.2000
_refine_ls_wR_factor_gt          0.1743
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.050
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1P C 0.1798(10) 0.2448(18) -0.1042(8) 0.067(5) Uani 0.271(2) 1 d D U P A -1
H1P1 H 0.1488 0.2155 -0.1220 0.100 Uiso 0.271(2) 1 calc R U P A -1
H1P2 H 0.1727 0.3045 -0.1027 0.100 Uiso 0.271(2) 1 calc R U P A -1
H1P3 H 0.2043 0.2385 -0.1167 0.100 Uiso 0.271(2) 1 calc R U P A -1
C2P C 0.2006(9) 0.209(2) -0.0606(7) 0.062(5) Uani 0.271(2) 1 d D U P A -1
H2P1 H 0.2080 0.1482 -0.0616 0.074 Uiso 0.271(2) 1 calc R U P A -1
H2P2 H 0.1762 0.2146 -0.0476 0.074 Uiso 0.271(2) 1 calc R U P A -1
C3P C 0.2490(8) 0.2567(14) -0.0341(5) 0.067(4) Uani 0.271(2) 1 d D U P A -1
H3P1 H 0.2459 0.3160 -0.0434 0.080 Uiso 0.271(2) 1 calc R U P A -1
H3P2 H 0.2779 0.2313 -0.0377 0.080 Uiso 0.271(2) 1 calc R U P A -1
C4P C 0.2564(8) 0.2511(13) 0.0134(5) 0.066(5) Uani 0.271(2) 1 d D U P A -1
H4P1 H 0.2280 0.2777 0.0172 0.079 Uiso 0.271(2) 1 calc R U P A -1
H4P2 H 0.2588 0.1917 0.0226 0.079 Uiso 0.271(2) 1 calc R U P A -1
C5P C 0.3044(8) 0.2967(14) 0.0391(8) 0.077(6) Uani 0.271(2) 1 d D U P A -1
H5P1 H 0.3110 0.2951 0.0694 0.115 Uiso 0.271(2) 1 calc R U P A -1
H5P2 H 0.3322 0.2697 0.0349 0.115 Uiso 0.271(2) 1 calc R U P A -1
H5P3 H 0.3015 0.3552 0.0295 0.115 Uiso 0.271(2) 1 calc R U P A -1
Cl1A Cl 0.26868(8) 0.25856(13) -0.04810(7) 0.0386(6) Uani 0.458(4) 1 d D U P A
2
Cl2A Cl 0.16559(11) 0.26240(19) -0.11200(9) 0.0451(8) Uani 0.458(4) 1 d D U P A
2
C1A C 0.2092(4) 0.2117(10) -0.0679(4) 0.050(3) Uani 0.458(4) 1 d D U P A 2
H1A1 H 0.2122 0.1528 -0.0757 0.060 Uiso 0.458(4) 1 calc R U P A 2
H1A2 H 0.1970 0.2109 -0.0450 0.060 Uiso 0.458(4) 1 calc R U P A 2
Cl1B Cl -0.12015(15) 0.9527(3) 0.16193(17) 0.1065(9) Uani 0.585(3) 1 d D U P B
1
Cl2B Cl -0.09430(12) 1.1294(2) 0.14641(13) 0.1057(9) Uani 0.585(3) 1 d D U P B
1
C1B C -0.1364(5) 1.0607(7) 0.1528(5) 0.1060(9) Uani 0.585(3) 1 d D U P B 1
H1B1 H -0.1682 1.0646 0.1270 0.127 Uiso 0.585(3) 1 calc R U P B 1
H1B2 H -0.1432 1.0811 0.1772 0.127 Uiso 0.585(3) 1 calc R U P B 1
Cl3B Cl -0.0999(2) 0.9560(5) 0.1745(2) 0.1077(9) Uani 0.415(3) 1 d D U P B 2
Cl4B Cl -0.09958(16) 1.0425(4) 0.10178(18) 0.1126(10) Uani 0.415(3) 1 d D U P B
2
C2B C -0.1300(7) 1.0353(13) 0.1369(6) 0.1088(9) Uani 0.415(3) 1 d D U P B 2
H2B1 H -0.1278 1.0895 0.1516 0.131 Uiso 0.415(3) 1 calc R U P B 2
H2B2 H -0.1659 1.0212 0.1206 0.131 Uiso 0.415(3) 1 calc R U P B 2
Cl2C Cl -0.0399(2) 1.2414(5) 0.2120(2) 0.1645(19) Uani 0.5 1 d D U P C -1
Cl1C Cl -0.0210(2) 1.0676(5) 0.2387(2) 0.176(2) Uani 0.5 1 d D U P C -1
C1C C -0.0079(9) 1.1739(9) 0.2553(6) 0.170(2) Uani 0.5 1 d D U P C -1
H1C1 H -0.0186 1.1854 0.2786 0.205 Uiso 0.5 1 calc R U P C -1
H1C2 H 0.0286 1.1842 0.2663 0.205 Uiso 0.5 1 calc R U P C -1
Fe1 Fe 0.11610(2) 0.55043(3) 0.09858(2) 0.02146(11) Uani 1 1 d . . . . .
F1 F 0.04308(9) 0.21509(14) 0.18490(8) 0.0474(6) Uani 1 1 d . . . . .
Fe2 Fe 0.15816(2) 0.74530(3) 0.07431(2) 0.02110(10) Uani 1 1 d . . . . .
F2 F 0.12471(8) 1.16931(12) 0.03877(7) 0.0388(5) Uani 1 1 d . . . . .
O1 O 0.09118(9) 0.51630(13) 0.13860(7) 0.0259(5) Uani 1 1 d . . . . .
O2 O 0.13248(8) 0.84271(13) 0.08922(7) 0.0230(4) Uani 1 1 d . . . . .
O3 O 0.03440(8) 0.59297(14) 0.04424(7) 0.0256(4) Uani 1 1 d . . . . .
O4 O 0.10757(7) 0.64953(13) 0.05751(7) 0.0217(4) Uani 1 1 d . . . . .
O5 O 0.18181(8) 0.59750(15) 0.14197(7) 0.0278(5) Uani 1 1 d . . . . .
O6 O 0.21937(8) 0.68585(13) 0.11443(7) 0.0239(4) Uani 1 1 d . . . . .
O7 O 0.26320(9) 0.52392(16) 0.05121(9) 0.0372(6) Uani 1 1 d . . . . .
O8 O 0.24721(11) 0.47361(19) -0.02185(11) 0.0492(8) Uani 1 1 d . . . . .
O9 O 0.15317(8) 0.76449(14) 0.21630(7) 0.0257(4) Uani 1 1 d . . . . .
N1 N 0.11015(9) 0.43164(15) 0.07473(8) 0.0229(5) Uani 1 1 d . . . . .
N2 N 0.16830(9) 0.80371(16) 0.02593(8) 0.0228(5) Uani 1 1 d . . . . .
S3 S 0.22954(3) 0.51374(6) 0.00683(3) 0.0335(2) Uani 1 1 d . . . . .
C101 C 0.17640(12) 0.4589(2) 0.00517(11) 0.0280(7) Uani 1 1 d . . . . .
C102 C 0.16372(11) 0.46532(19) 0.03946(11) 0.0256(6) Uani 1 1 d . . . . .
H102 H 0.1829 0.4998 0.0632 0.031 Uiso 1 1 calc R U . . .
C103 C 0.12222(11) 0.42048(19) 0.03915(10) 0.0235(6) Uani 1 1 d . . . . .
C104 C 0.09462(12) 0.3705(2) 0.00370(11) 0.0284(7) Uani 1 1 d . . . . .
H104 H 0.0665 0.3399 0.0031 0.034 Uiso 1 1 calc R U . . .
C105 C 0.10793(13) 0.3653(2) -0.03021(11) 0.0333(7) Uani 1 1 d . . . . .
H105 H 0.0887 0.3313 -0.0541 0.040 Uiso 1 1 calc R U . . .
C106 C 0.14898(13) 0.4089(2) -0.03010(12) 0.0337(7) Uani 1 1 d . . . . .
H106 H 0.1582 0.4048 -0.0535 0.040 Uiso 1 1 calc R U . . .
C107 C 0.09341(11) 0.36802(19) 0.08929(10) 0.0249(6) Uani 1 1 d . . . . .
H107 H 0.0887 0.3166 0.0741 0.030 Uiso 1 1 calc R U . . .
C108 C 0.08148(11) 0.36846(18) 0.12580(10) 0.0233(6) Uani 1 1 d . . . . .
C109 C 0.08537(11) 0.44150(18) 0.15112(10) 0.0238(6) Uani 1 1 d . . . . .
C110 C 0.08155(11) 0.4334(2) 0.19107(10) 0.0264(6) Uani 1 1 d . . . . .
C111 C 0.06721(13) 0.3570(2) 0.20148(11) 0.0311(7) Uani 1 1 d . . . . .
H111 H 0.0631 0.3510 0.2274 0.037 Uiso 1 1 calc R U . . .
C112 C 0.05874(13) 0.2887(2) 0.17399(12) 0.0344(8) Uani 1 1 d . . . . .
C113 C 0.06687(12) 0.2920(2) 0.13779(11) 0.0287(7) Uani 1 1 d . . . . .
H113 H 0.0627 0.2432 0.1208 0.034 Uiso 1 1 calc R U . . .
C114 C 0.09180(12) 0.5075(2) 0.21973(10) 0.0249(6) Uani 1 1 d . . . . .
C115 C 0.12912(11) 0.5664(2) 0.22283(10) 0.0245(6) Uani 1 1 d . . . . .
H115 H 0.1482 0.5581 0.2065 0.029 Uiso 1 1 calc R U . . .
C116 C 0.13862(12) 0.6365(2) 0.24928(10) 0.0258(6) Uani 1 1 d . . . . .
C117 C 0.11154(14) 0.6470(2) 0.27416(11) 0.0314(7) Uani 1 1 d . . . . .
H117 H 0.1181 0.6938 0.2928 0.038 Uiso 1 1 calc R U . . .
C118 C 0.07472(15) 0.5888(2) 0.27167(12) 0.0357(8) Uani 1 1 d . . . . .
H118 H 0.0563 0.5963 0.2886 0.043 Uiso 1 1 calc R U . . .
C119 C 0.06488(13) 0.5203(2) 0.24462(12) 0.0334(7) Uani 1 1 d . . . . .
H119 H 0.0395 0.4816 0.2430 0.040 Uiso 1 1 calc R U . . .
C120 C 0.17602(12) 0.7015(2) 0.24866(10) 0.0277(6) Uani 1 1 d . . . . .
H12A H 0.1915 0.7290 0.2770 0.033 Uiso 1 1 calc R U . . .
H12B H 0.2030 0.6732 0.2434 0.033 Uiso 1 1 calc R U . . .
C201 C 0.20857(12) 0.6151(2) -0.01359(11) 0.0300(7) Uani 1 1 d . . . . .
C202 C 0.19589(12) 0.6702(2) 0.01166(11) 0.0273(6) Uani 1 1 d . . . . .
H202 H 0.1965 0.6515 0.0381 0.033 Uiso 1 1 calc R U . . .
C203 C 0.18232(11) 0.7528(2) -0.00154(10) 0.0250(6) Uani 1 1 d . . . . .
C204 C 0.18328(12) 0.7791(2) -0.04033(10) 0.0296(7) Uani 1 1 d . . . . .
H204 H 0.1751 0.8354 -0.0497 0.036 Uiso 1 1 calc R U . . .
C205 C 0.19621(13) 0.7228(3) -0.06507(11) 0.0350(8) Uani 1 1 d . . . . .
H205 H 0.1969 0.7414 -0.0911 0.042 Uiso 1 1 calc R U . . .
C206 C 0.20801(13) 0.6409(3) -0.05252(12) 0.0357(8) Uani 1 1 d . . . . .
H206 H 0.2157 0.6024 -0.0701 0.043 Uiso 1 1 calc R U . . .
C207 C 0.16206(11) 0.8850(2) 0.01977(10) 0.0254(6) Uani 1 1 d . . . . .
H207 H 0.1693 0.9077 -0.0026 0.030 Uiso 1 1 calc R U . . .
C208 C 0.14561(11) 0.94307(19) 0.04311(10) 0.0235(6) Uani 1 1 d . . . . .
C209 C 0.14355(12) 1.0285(2) 0.03052(11) 0.0287(7) Uani 1 1 d . . . . .
H209 H 0.1536 1.0445 0.0086 0.034 Uiso 1 1 calc R U . . .
C210 C 0.12696(12) 1.08682(19) 0.05055(11) 0.0301(7) Uani 1 1 d . . . . .
C211 C 0.11216(12) 1.06696(19) 0.08283(11) 0.0274(6) Uani 1 1 d . . . . .
H211 H 0.1011 1.1103 0.0959 0.033 Uiso 1 1 calc R U . . .
C212 C 0.11327(11) 0.98426(18) 0.09648(9) 0.0224(6) Uani 1 1 d . . . . .
C213 C 0.13072(11) 0.92025(18) 0.07647(9) 0.0222(6) Uani 1 1 d . . . . .
C214 C 0.09558(11) 0.96535(18) 0.13053(10) 0.0234(6) Uani 1 1 d . . . . .
C215 C 0.11723(11) 0.90241(18) 0.16138(10) 0.0233(6) Uani 1 1 d . . . . .
H215 H 0.1431 0.8683 0.1599 0.028 Uiso 1 1 calc R U . . .
C216 C 0.10165(11) 0.88900(18) 0.19389(10) 0.0241(6) Uani 1 1 d . . . . .
C217 C 0.06328(13) 0.9382(2) 0.19586(11) 0.0298(7) Uani 1 1 d . . . . .
H217 H 0.0525 0.9296 0.2181 0.036 Uiso 1 1 calc R U . . .
C218 C 0.04087(13) 1.0000(2) 0.16529(12) 0.0313(7) Uani 1 1 d . . . . .
H218 H 0.0144 1.0330 0.1665 0.038 Uiso 1 1 calc R U . . .
C219 C 0.05691(12) 1.0134(2) 0.13325(10) 0.0276(6) Uani 1 1 d . . . . .
H219 H 0.0415 1.0560 0.1126 0.033 Uiso 1 1 calc R U . . .
C220 C 0.12508(13) 0.8238(2) 0.22801(11) 0.0289(7) Uani 1 1 d . . . . .
H22A H 0.1474 0.8517 0.2549 0.035 Uiso 1 1 calc R U . . .
H22B H 0.0984 0.7943 0.2333 0.035 Uiso 1 1 calc R U . . .
C301 C 0.03610(10) 0.73037(18) 0.01426(10) 0.0224(6) Uani 1 1 d . . . . .
C302 C 0.03737(11) 0.74270(19) -0.02583(10) 0.0237(6) Uani 1 1 d . . . . .
C303 C 0.02488(12) 0.8226(2) -0.04442(11) 0.0298(7) Uani 1 1 d . . . . .
H303 H 0.0258 0.8329 -0.0713 0.036 Uiso 1 1 calc R U . . .
C304 C 0.01136(13) 0.8864(2) -0.02419(11) 0.0335(8) Uani 1 1 d . . . . .
H304 H 0.0050 0.9410 -0.0364 0.040 Uiso 1 1 calc R U . . .
C305 C 0.00693(13) 0.8717(2) 0.01372(11) 0.0311(7) Uani 1 1 d . . . . .
H305 H -0.0041 0.9156 0.0264 0.037 Uiso 1 1 calc R U . . .
C306 C 0.01838(11) 0.79286(19) 0.03388(10) 0.0246(6) Uani 1 1 d . . . . .
C307 C 0.05798(11) 0.65170(18) 0.03877(9) 0.0215(6) Uani 1 1 d . . . . .
C308 C 0.04705(10) 0.6739(2) -0.05066(10) 0.0235(6) Uani 1 1 d . . . . .
C309 C 0.02976(11) 0.5920(2) -0.05030(10) 0.0239(6) Uani 1 1 d . . . . .
H309 H 0.0151 0.5781 -0.0311 0.029 Uiso 1 1 calc R U . . .
C310 C 0.03373(12) 0.5312(2) -0.07750(11) 0.0284(6) Uani 1 1 d . . . . .
H310 H 0.0219 0.4761 -0.0765 0.034 Uiso 1 1 calc R U . . .
C311 C 0.05470(12) 0.5491(2) -0.10612(11) 0.0323(7) Uani 1 1 d . . . . .
C312 C 0.07309(13) 0.6302(2) -0.10604(11) 0.0338(7) Uani 1 1 d . . . . .
H312 H 0.0884 0.6435 -0.1248 0.041 Uiso 1 1 calc R U . . .
C313 C 0.06919(12) 0.6914(2) -0.07890(11) 0.0304(7) Uani 1 1 d . . . . .
H313 H 0.0817 0.7461 -0.0795 0.036 Uiso 1 1 calc R U . . .
C314 C 0.05702(16) 0.4838(3) -0.13699(13) 0.0435(9) Uani 1 1 d . . . . .
H31A H 0.0887 0.4530 -0.1239 0.065 Uiso 1 1 calc R U . . .
H31B H 0.0549 0.5114 -0.1632 0.065 Uiso 1 1 calc R U . . .
H31C H 0.0289 0.4447 -0.1439 0.065 Uiso 1 1 calc R U . . .
C315 C 0.00970(12) 0.78032(19) 0.07294(10) 0.0254(6) Uani 1 1 d . . . . .
C316 C 0.04160(12) 0.7353(2) 0.10902(10) 0.0281(6) Uani 1 1 d . . . . .
H316 H 0.0714 0.7113 0.1092 0.034 Uiso 1 1 calc R U . . .
C317 C 0.03070(13) 0.7250(2) 0.14441(11) 0.0304(7) Uani 1 1 d . . . . .
H317 H 0.0525 0.6924 0.1679 0.037 Uiso 1 1 calc R U . . .
C318 C -0.01166(13) 0.7615(2) 0.14605(12) 0.0320(7) Uani 1 1 d . . . . .
C319 C -0.04343(13) 0.8076(2) 0.11020(12) 0.0357(8) Uani 1 1 d . . . . .
H319 H -0.0725 0.8336 0.1105 0.043 Uiso 1 1 calc R U . . .
C320 C -0.03330(13) 0.8158(2) 0.07470(11) 0.0317(7) Uani 1 1 d . . . . .
H320 H -0.0560 0.8463 0.0507 0.038 Uiso 1 1 calc R U . . .
C321 C -0.02183(17) 0.7546(3) 0.18513(14) 0.0447(9) Uani 1 1 d . . . . .
H32A H -0.0015 0.7092 0.2033 0.067 Uiso 1 1 calc R U . . .
H32B H -0.0574 0.7423 0.1767 0.067 Uiso 1 1 calc R U . . .
H32C H -0.0132 0.8076 0.2010 0.067 Uiso 1 1 calc R U . . .
C401 C 0.26619(11) 0.6324(2) 0.18485(10) 0.0249(6) Uani 1 1 d . . . . .
C402 C 0.27739(13) 0.5557(2) 0.20760(11) 0.0303(7) Uani 1 1 d . . . . .
C403 C 0.31870(15) 0.5517(2) 0.24702(12) 0.0437(10) Uani 1 1 d . . . . .
H403 H 0.3256 0.5008 0.2628 0.052 Uiso 1 1 calc R U . . .
C404 C 0.34957(16) 0.6196(3) 0.26347(13) 0.0509(12) Uani 1 1 d . . . . .
H404 H 0.3775 0.6155 0.2904 0.061 Uiso 1 1 calc R U . . .
C405 C 0.33980(14) 0.6938(2) 0.24081(12) 0.0414(9) Uani 1 1 d . . . . .
H405 H 0.3619 0.7400 0.2519 0.050 Uiso 1 1 calc R U . . .
C406 C 0.29785(11) 0.7024(2) 0.20166(10) 0.0276(7) Uani 1 1 d . . . . .
C407 C 0.21940(10) 0.63864(18) 0.14428(9) 0.0208(5) Uani 1 1 d . . . . .
C408 C 0.25070(12) 0.4748(2) 0.19114(11) 0.0304(7) Uani 1 1 d . . . . .
C409 C 0.24846(14) 0.4401(2) 0.15321(12) 0.0369(8) Uani 1 1 d . . . . .
H409 H 0.2603 0.4712 0.1356 0.044 Uiso 1 1 calc R U . . .
C410 C 0.22883(14) 0.3600(3) 0.14097(13) 0.0422(9) Uani 1 1 d . . . . .
H410 H 0.2273 0.3369 0.1149 0.051 Uiso 1 1 calc R U . . .
C411 C 0.21149(13) 0.3131(2) 0.16627(14) 0.0410(9) Uani 1 1 d . . . . .
C412 C 0.21333(15) 0.3482(2) 0.20349(14) 0.0421(9) Uani 1 1 d . . . . .
H412 H 0.2010 0.3175 0.2208 0.051 Uiso 1 1 calc R U . . .
C413 C 0.23306(14) 0.4283(2) 0.21602(12) 0.0372(8) Uani 1 1 d . . . . .
H413 H 0.2344 0.4512 0.2420 0.045 Uiso 1 1 calc R U . . .
C414 C 0.19197(16) 0.2247(3) 0.15356(17) 0.0557(13) Uani 1 1 d . . . . .
H41A H 0.2155 0.1846 0.1734 0.084 Uiso 1 1 calc R U . . .
H41B H 0.1886 0.2133 0.1244 0.084 Uiso 1 1 calc R U . . .
H41C H 0.1592 0.2191 0.1546 0.084 Uiso 1 1 calc R U . . .
C415 C 0.28973(11) 0.78766(19) 0.18256(9) 0.0244(6) Uani 1 1 d . . . . .
C416 C 0.24713(11) 0.8349(2) 0.17645(10) 0.0258(6) Uani 1 1 d . . . . .
H416 H 0.2210 0.8106 0.1823 0.031 Uiso 1 1 calc R U . . .
C417 C 0.24268(12) 0.9167(2) 0.16194(10) 0.0272(6) Uani 1 1 d . . . . .
H417 H 0.2133 0.9476 0.1579 0.033 Uiso 1 1 calc R U . . .
C418 C 0.28005(13) 0.9549(2) 0.15308(10) 0.0291(7) Uani 1 1 d . . . . .
C419 C 0.32289(13) 0.9083(2) 0.16028(11) 0.0333(7) Uani 1 1 d . . . . .
H419 H 0.3494 0.9333 0.1551 0.040 Uiso 1 1 calc R U . . .
C420 C 0.32784(12) 0.8263(2) 0.17478(11) 0.0306(7) Uani 1 1 d . . . . .
H420 H 0.3576 0.7961 0.1795 0.037 Uiso 1 1 calc R U . . .
C421 C 0.27425(16) 1.0435(2) 0.13612(13) 0.0401(8) Uani 1 1 d . . . . .
H42A H 0.2385 1.0564 0.1204 0.060 Uiso 1 1 calc R U . . .
H42B H 0.2912 1.0488 0.1169 0.060 Uiso 1 1 calc R U . . .
H42C H 0.2892 1.0827 0.1600 0.060 Uiso 1 1 calc R U . . .


_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
C1P C2P 1.482(18) . ?
C1P H1P1 0.9800 . ?
C1P H1P2 0.9800 . ?
C1P H1P3 0.9800 . ?
C2P C3P 1.535(18) . ?
C2P H2P1 0.9900 . ?
C2P H2P2 0.9900 . ?
C3P C4P 1.559(18) . ?
C3P H3P1 0.9900 . ?
C3P H3P2 0.9900 . ?
C4P C5P 1.503(17) . ?
C4P H4P1 0.9900 . ?
C4P H4P2 0.9900 . ?
C5P H5P1 0.9800 . ?
C5P H5P2 0.9800 . ?
C5P H5P3 0.9800 . ?
Cl1A C1A 1.753(10) . ?
Cl2A C1A 1.726(11) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
Cl1B C1B 1.779(10) . ?
Cl2B C1B 1.729(10) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
Cl3B C2B 1.762(12) . ?
Cl4B C2B 1.774(13) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
Cl2C C1C 1.758(14) . ?
Cl1C C1C 1.779(14) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
Fe1 O1 1.883(2) . ?
Fe1 O5 2.029(2) . ?
Fe1 N1 2.042(3) . ?
Fe1 O4 2.063(2) . ?
F1 C112 1.368(4) . ?
Fe2 O2 1.886(2) . ?
Fe2 O6 1.992(2) . ?
Fe2 N2 2.031(3) . ?
Fe2 O4 2.037(2) . ?
F2 C210 1.369(4) . ?
O1 C109 1.302(4) . ?
O2 C213 1.305(4) . ?
O3 C307 1.223(4) . ?
O4 C307 1.323(3) . ?
O5 C407 1.255(4) . ?
O6 C407 1.271(4) . ?
O7 S3 1.442(3) . ?
O8 S3 1.438(3) . ?
O9 C220 1.416(4) . ?
O9 C120 1.441(4) . ?
N1 C107 1.312(4) . ?
N1 C103 1.417(4) . ?
N2 C207 1.313(4) . ?
N2 C203 1.427(4) . ?
S3 C101 1.765(3) . ?
S3 C201 1.767(4) . ?
C101 C102 1.377(5) . ?
C101 C106 1.394(4) . ?
C102 C103 1.406(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.399(4) . ?
C104 C105 1.375(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.387(5) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.434(5) . ?
C107 H107 0.9500 . ?
C108 C113 1.409(4) . ?
C108 C109 1.429(4) . ?
C109 C110 1.428(5) . ?
C110 C111 1.382(4) . ?
C110 C114 1.487(5) . ?
C111 C112 1.394(5) . ?
C111 H111 0.9500 . ?
C112 C113 1.360(5) . ?
C113 H113 0.9500 . ?
C114 C119 1.396(5) . ?
C114 C115 1.411(4) . ?
C115 C116 1.394(5) . ?
C115 H115 0.9500 . ?
C116 C117 1.395(5) . ?
C116 C120 1.514(5) . ?
C117 C118 1.398(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.385(5) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C201 C202 1.388(5) . ?
C201 C206 1.393(5) . ?
C202 C203 1.397(5) . ?
C202 H202 0.9500 . ?
C203 C204 1.408(5) . ?
C204 C205 1.391(5) . ?
C204 H204 0.9500 . ?
C205 C206 1.374(6) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C207 C208 1.432(5) . ?
C207 H207 0.9500 . ?
C208 C209 1.422(4) . ?
C208 C213 1.431(4) . ?
C209 C210 1.360(5) . ?
C209 H209 0.9500 . ?
C210 C211 1.384(5) . ?
C211 C212 1.395(4) . ?
C211 H211 0.9500 . ?
C212 C213 1.437(4) . ?
C212 C214 1.492(5) . ?
C214 C219 1.402(4) . ?
C214 C215 1.406(4) . ?
C215 C216 1.386(5) . ?
C215 H215 0.9500 . ?
C216 C217 1.395(4) . ?
C216 C220 1.503(4) . ?
C217 C218 1.390(5) . ?
C217 H217 0.9500 . ?
C218 C219 1.380(5) . ?
C218 H218 0.9500 . ?
C219 H219 0.9500 . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C301 C302 1.406(4) . ?
C301 C306 1.416(4) . ?
C301 C307 1.499(4) . ?
C302 C303 1.404(4) . ?
C302 C308 1.487(4) . ?
C303 C304 1.379(5) . ?
C303 H303 0.9500 . ?
C304 C305 1.381(5) . ?
C304 H304 0.9500 . ?
C305 C306 1.406(4) . ?
C305 H305 0.9500 . ?
C306 C315 1.478(5) . ?
C308 C313 1.399(5) . ?
C308 C309 1.401(4) . ?
C309 C310 1.384(5) . ?
C309 H309 0.9500 . ?
C310 C311 1.387(5) . ?
C310 H310 0.9500 . ?
C311 C312 1.401(5) . ?
C311 C314 1.507(5) . ?
C312 C313 1.386(5) . ?
C312 H312 0.9500 . ?
C313 H313 0.9500 . ?
C314 H31A 0.9800 . ?
C314 H31B 0.9800 . ?
C314 H31C 0.9800 . ?
C315 C316 1.402(5) . ?
C315 C320 1.404(5) . ?
C316 C317 1.388(5) . ?
C316 H316 0.9500 . ?
C317 C318 1.392(5) . ?
C317 H317 0.9500 . ?
C318 C319 1.405(5) . ?
C318 C321 1.494(5) . ?
C319 C320 1.375(5) . ?
C319 H319 0.9500 . ?
C320 H320 0.9500 . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C401 C406 1.413(4) . ?
C401 C402 1.414(4) . ?
C401 C407 1.500(4) . ?
C402 C403 1.395(4) . ?
C402 C408 1.493(5) . ?
C403 C404 1.373(6) . ?
C403 H403 0.9500 . ?
C404 C405 1.380(6) . ?
C404 H404 0.9500 . ?
C405 C406 1.404(4) . ?
C405 H405 0.9500 . ?
C406 C415 1.484(5) . ?
C408 C413 1.383(5) . ?
C408 C409 1.391(5) . ?
C409 C410 1.393(5) . ?
C409 H409 0.9500 . ?
C410 C411 1.392(6) . ?
C410 H410 0.9500 . ?
C411 C412 1.376(6) . ?
C411 C414 1.515(5) . ?
C412 C413 1.394(5) . ?
C412 H412 0.9500 . ?
C413 H413 0.9500 . ?
C414 H41A 0.9800 . ?
C414 H41B 0.9800 . ?
C414 H41C 0.9800 . ?
C415 C420 1.394(5) . ?
C415 C416 1.397(4) . ?
C416 C417 1.382(4) . ?
C416 H416 0.9500 . ?
C417 C418 1.391(5) . ?
C417 H417 0.9500 . ?
C418 C419 1.389(5) . ?
C418 C421 1.511(5) . ?
C419 C420 1.384(5) . ?
C419 H419 0.9500 . ?
C420 H420 0.9500 . ?
C421 H42A 0.9800 . ?
C421 H42B 0.9800 . ?
C421 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2P C1P H1P1 109.5 . . ?
C2P C1P H1P2 109.5 . . ?
H1P1 C1P H1P2 109.5 . . ?
C2P C1P H1P3 109.5 . . ?
H1P1 C1P H1P3 109.5 . . ?
H1P2 C1P H1P3 109.5 . . ?
C1P C2P C3P 107.2(19) . . ?
C1P C2P H2P1 110.3 . . ?
C3P C2P H2P1 110.3 . . ?
C1P C2P H2P2 110.3 . . ?
C3P C2P H2P2 110.3 . . ?
H2P1 C2P H2P2 108.5 . . ?
C2P C3P C4P 106.6(16) . . ?
C2P C3P H3P1 110.4 . . ?
C4P C3P H3P1 110.4 . . ?
C2P C3P H3P2 110.4 . . ?
C4P C3P H3P2 110.4 . . ?
H3P1 C3P H3P2 108.6 . . ?
C5P C4P C3P 106.1(16) . . ?
C5P C4P H4P1 110.5 . . ?
C3P C4P H4P1 110.5 . . ?
C5P C4P H4P2 110.5 . . ?
C3P C4P H4P2 110.5 . . ?
H4P1 C4P H4P2 108.7 . . ?
C4P C5P H5P1 109.5 . . ?
C4P C5P H5P2 109.5 . . ?
H5P1 C5P H5P2 109.5 . . ?
C4P C5P H5P3 109.5 . . ?
H5P1 C5P H5P3 109.5 . . ?
H5P2 C5P H5P3 109.5 . . ?
Cl2A C1A Cl1A 113.4(7) . . ?
Cl2A C1A H1A1 108.9 . . ?
Cl1A C1A H1A1 108.9 . . ?
Cl2A C1A H1A2 108.9 . . ?
Cl1A C1A H1A2 108.9 . . ?
H1A1 C1A H1A2 107.7 . . ?
Cl2B C1B Cl1B 118.9(7) . . ?
Cl2B C1B H1B1 107.6 . . ?
Cl1B C1B H1B1 107.6 . . ?
Cl2B C1B H1B2 107.6 . . ?
Cl1B C1B H1B2 107.6 . . ?
H1B1 C1B H1B2 107.0 . . ?
Cl3B C2B Cl4B 107.8(8) . . ?
Cl3B C2B H2B1 110.1 . . ?
Cl4B C2B H2B1 110.1 . . ?
Cl3B C2B H2B2 110.1 . . ?
Cl4B C2B H2B2 110.1 . . ?
H2B1 C2B H2B2 108.5 . . ?
Cl2C C1C Cl1C 110.1(11) . . ?
Cl2C C1C H1C1 109.6 . . ?
Cl1C C1C H1C1 109.6 . . ?
Cl2C C1C H1C2 109.6 . . ?
Cl1C C1C H1C2 109.6 . . ?
H1C1 C1C H1C2 108.2 . . ?
O1 Fe1 O5 96.12(10) . . ?
O1 Fe1 N1 91.74(10) . . ?
O5 Fe1 N1 122.38(10) . . ?
O1 Fe1 O4 138.27(9) . . ?
O5 Fe1 O4 91.67(9) . . ?
N1 Fe1 O4 118.01(10) . . ?
O2 Fe2 O6 123.33(9) . . ?
O2 Fe2 N2 93.10(10) . . ?
O6 Fe2 N2 112.97(10) . . ?
O2 Fe2 O4 111.66(9) . . ?
O6 Fe2 O4 100.40(8) . . ?
N2 Fe2 O4 116.54(9) . . ?
C109 O1 Fe1 130.4(2) . . ?
C213 O2 Fe2 130.8(2) . . ?
C307 O4 Fe2 129.89(18) . . ?
C307 O4 Fe1 98.69(17) . . ?
Fe2 O4 Fe1 120.77(10) . . ?
C407 O5 Fe1 141.3(2) . . ?
C407 O6 Fe2 122.69(19) . . ?
C220 O9 C120 112.6(2) . . ?
C107 N1 C103 119.8(3) . . ?
C107 N1 Fe1 123.2(2) . . ?
C103 N1 Fe1 116.9(2) . . ?
C207 N2 C203 120.9(3) . . ?
C207 N2 Fe2 121.8(2) . . ?
C203 N2 Fe2 117.4(2) . . ?
O8 S3 O7 119.45(18) . . ?
O8 S3 C101 108.63(16) . . ?
O7 S3 C101 107.36(16) . . ?
O8 S3 C201 107.41(19) . . ?
O7 S3 C201 106.88(15) . . ?
C101 S3 C201 106.42(16) . . ?
C102 C101 C106 121.6(3) . . ?
C102 C101 S3 118.8(2) . . ?
C106 C101 S3 119.7(3) . . ?
C101 C102 C103 119.6(3) . . ?
C101 C102 H102 120.2 . . ?
C103 C102 H102 120.2 . . ?
C104 C103 C102 118.9(3) . . ?
C104 C103 N1 124.2(3) . . ?
C102 C103 N1 116.9(3) . . ?
C105 C104 C103 120.5(3) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
C104 C105 C106 121.1(3) . . ?
C104 C105 H105 119.5 . . ?
C106 C105 H105 119.5 . . ?
C105 C106 C101 118.4(3) . . ?
C105 C106 H106 120.8 . . ?
C101 C106 H106 120.8 . . ?
N1 C107 C108 126.4(3) . . ?
N1 C107 H107 116.8 . . ?
C108 C107 H107 116.8 . . ?
C113 C108 C109 119.0(3) . . ?
C113 C108 C107 117.7(3) . . ?
C109 C108 C107 123.3(3) . . ?
O1 C109 C110 118.2(3) . . ?
O1 C109 C108 122.2(3) . . ?
C110 C109 C108 119.5(3) . . ?
C111 C110 C109 118.8(3) . . ?
C111 C110 C114 121.9(3) . . ?
C109 C110 C114 119.3(3) . . ?
C110 C111 C112 120.0(3) . . ?
C110 C111 H111 120.0 . . ?
C112 C111 H111 120.0 . . ?
C113 C112 F1 119.2(3) . . ?
C113 C112 C111 122.7(3) . . ?
F1 C112 C111 118.1(3) . . ?
C112 C113 C108 119.3(3) . . ?
C112 C113 H113 120.4 . . ?
C108 C113 H113 120.4 . . ?
C119 C114 C115 118.2(3) . . ?
C119 C114 C110 120.7(3) . . ?
C115 C114 C110 121.1(3) . . ?
C116 C115 C114 121.5(3) . . ?
C116 C115 H115 119.3 . . ?
C114 C115 H115 119.3 . . ?
C115 C116 C117 119.0(3) . . ?
C115 C116 C120 119.3(3) . . ?
C117 C116 C120 121.6(3) . . ?
C116 C117 C118 120.1(3) . . ?
C116 C117 H117 119.9 . . ?
C118 C117 H117 119.9 . . ?
C119 C118 C117 120.4(3) . . ?
C119 C118 H118 119.8 . . ?
C117 C118 H118 119.8 . . ?
C118 C119 C114 120.8(3) . . ?
C118 C119 H119 119.6 . . ?
C114 C119 H119 119.6 . . ?
O9 C120 C116 112.3(2) . . ?
O9 C120 H12A 109.1 . . ?
C116 C120 H12A 109.1 . . ?
O9 C120 H12B 109.1 . . ?
C116 C120 H12B 109.1 . . ?
H12A C120 H12B 107.9 . . ?
C202 C201 C206 120.9(3) . . ?
C202 C201 S3 118.0(3) . . ?
C206 C201 S3 121.0(3) . . ?
C201 C202 C203 120.5(3) . . ?
C201 C202 H202 119.7 . . ?
C203 C202 H202 119.7 . . ?
C202 C203 C204 118.3(3) . . ?
C202 C203 N2 116.3(3) . . ?
C204 C203 N2 125.5(3) . . ?
C205 C204 C203 120.2(3) . . ?
C205 C204 H204 119.9 . . ?
C203 C204 H204 119.9 . . ?
C206 C205 C204 121.2(3) . . ?
C206 C205 H205 119.4 . . ?
C204 C205 H205 119.4 . . ?
C205 C206 C201 118.9(3) . . ?
C205 C206 H206 120.5 . . ?
C201 C206 H206 120.5 . . ?
N2 C207 C208 127.2(3) . . ?
N2 C207 H207 116.4 . . ?
C208 C207 H207 116.4 . . ?
C209 C208 C213 119.9(3) . . ?
C209 C208 C207 115.5(3) . . ?
C213 C208 C207 124.6(3) . . ?
C210 C209 C208 118.7(3) . . ?
C210 C209 H209 120.7 . . ?
C208 C209 H209 120.7 . . ?
C209 C210 F2 119.4(3) . . ?
C209 C210 C211 123.0(3) . . ?
F2 C210 C211 117.6(3) . . ?
C210 C211 C212 120.9(3) . . ?
C210 C211 H211 119.5 . . ?
C212 C211 H211 119.5 . . ?
C211 C212 C213 118.3(3) . . ?
C211 C212 C214 119.1(3) . . ?
C213 C212 C214 122.6(3) . . ?
O2 C213 C208 121.8(3) . . ?
O2 C213 C212 119.0(3) . . ?
C208 C213 C212 119.3(3) . . ?
C219 C214 C215 117.7(3) . . ?
C219 C214 C212 119.5(3) . . ?
C215 C214 C212 122.7(3) . . ?
C216 C215 C214 121.4(3) . . ?
C216 C215 H215 119.3 . . ?
C214 C215 H215 119.3 . . ?
C215 C216 C217 119.5(3) . . ?
C215 C216 C220 122.6(3) . . ?
C217 C216 C220 117.9(3) . . ?
C218 C217 C216 120.0(3) . . ?
C218 C217 H217 120.0 . . ?
C216 C217 H217 120.0 . . ?
C219 C218 C217 120.2(3) . . ?
C219 C218 H218 119.9 . . ?
C217 C218 H218 119.9 . . ?
C218 C219 C214 121.2(3) . . ?
C218 C219 H219 119.4 . . ?
C214 C219 H219 119.4 . . ?
O9 C220 C216 111.8(3) . . ?
O9 C220 H22A 109.3 . . ?
C216 C220 H22A 109.3 . . ?
O9 C220 H22B 109.3 . . ?
C216 C220 H22B 109.3 . . ?
H22A C220 H22B 107.9 . . ?
C302 C301 C306 122.1(3) . . ?
C302 C301 C307 119.3(3) . . ?
C306 C301 C307 118.5(3) . . ?
C303 C302 C301 117.7(3) . . ?
C303 C302 C308 119.0(3) . . ?
C301 C302 C308 123.1(3) . . ?
C304 C303 C302 121.0(3) . . ?
C304 C303 H303 119.5 . . ?
C302 C303 H303 119.5 . . ?
C303 C304 C305 120.5(3) . . ?
C303 C304 H304 119.8 . . ?
C305 C304 H304 119.8 . . ?
C304 C305 C306 121.4(3) . . ?
C304 C305 H305 119.3 . . ?
C306 C305 H305 119.3 . . ?
C305 C306 C301 117.0(3) . . ?
C305 C306 C315 118.2(3) . . ?
C301 C306 C315 124.8(3) . . ?
O3 C307 O4 118.7(3) . . ?
O3 C307 C301 126.1(3) . . ?
O4 C307 C301 115.1(2) . . ?
C313 C308 C309 117.7(3) . . ?
C313 C308 C302 120.2(3) . . ?
C309 C308 C302 121.8(3) . . ?
C310 C309 C308 121.0(3) . . ?
C310 C309 H309 119.5 . . ?
C308 C309 H309 119.5 . . ?
C309 C310 C311 121.3(3) . . ?
C309 C310 H310 119.3 . . ?
C311 C310 H310 119.3 . . ?
C310 C311 C312 118.1(3) . . ?
C310 C311 C314 121.3(3) . . ?
C312 C311 C314 120.6(3) . . ?
C313 C312 C311 120.8(3) . . ?
C313 C312 H312 119.6 . . ?
C311 C312 H312 119.6 . . ?
C312 C313 C308 121.1(3) . . ?
C312 C313 H313 119.5 . . ?
C308 C313 H313 119.5 . . ?
C311 C314 H31A 109.5 . . ?
C311 C314 H31B 109.5 . . ?
H31A C314 H31B 109.5 . . ?
C311 C314 H31C 109.5 . . ?
H31A C314 H31C 109.5 . . ?
H31B C314 H31C 109.5 . . ?
C316 C315 C320 116.7(3) . . ?
C316 C315 C306 124.7(3) . . ?
C320 C315 C306 118.6(3) . . ?
C317 C316 C315 121.6(3) . . ?
C317 C316 H316 119.2 . . ?
C315 C316 H316 119.2 . . ?
C316 C317 C318 121.1(3) . . ?
C316 C317 H317 119.4 . . ?
C318 C317 H317 119.4 . . ?
C317 C318 C319 117.5(3) . . ?
C317 C318 C321 121.1(3) . . ?
C319 C318 C321 121.4(3) . . ?
C320 C319 C318 121.3(3) . . ?
C320 C319 H319 119.3 . . ?
C318 C319 H319 119.3 . . ?
C319 C320 C315 121.7(3) . . ?
C319 C320 H320 119.1 . . ?
C315 C320 H320 119.1 . . ?
C318 C321 H32A 109.5 . . ?
C318 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
C318 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
C406 C401 C402 119.6(3) . . ?
C406 C401 C407 121.4(3) . . ?
C402 C401 C407 119.0(3) . . ?
C403 C402 C401 119.1(3) . . ?
C403 C402 C408 115.8(3) . . ?
C401 C402 C408 124.9(3) . . ?
C404 C403 C402 121.5(3) . . ?
C404 C403 H403 119.3 . . ?
C402 C403 H403 119.3 . . ?
C403 C404 C405 119.7(3) . . ?
C403 C404 H404 120.1 . . ?
C405 C404 H404 120.1 . . ?
C404 C405 C406 121.3(3) . . ?
C404 C405 H405 119.4 . . ?
C406 C405 H405 119.4 . . ?
C405 C406 C401 118.7(3) . . ?
C405 C406 C415 115.4(3) . . ?
C401 C406 C415 125.7(3) . . ?
O5 C407 O6 123.4(3) . . ?
O5 C407 C401 117.7(3) . . ?
O6 C407 C401 119.0(3) . . ?
C413 C408 C409 118.7(3) . . ?
C413 C408 C402 120.0(3) . . ?
C409 C408 C402 120.9(3) . . ?
C408 C409 C410 120.1(4) . . ?
C408 C409 H409 120.0 . . ?
C410 C409 H409 120.0 . . ?
C411 C410 C409 121.0(4) . . ?
C411 C410 H410 119.5 . . ?
C409 C410 H410 119.5 . . ?
C412 C411 C410 118.5(4) . . ?
C412 C411 C414 120.8(4) . . ?
C410 C411 C414 120.7(4) . . ?
C411 C412 C413 120.8(4) . . ?
C411 C412 H412 119.6 . . ?
C413 C412 H412 119.6 . . ?
C408 C413 C412 120.9(4) . . ?
C408 C413 H413 119.6 . . ?
C412 C413 H413 119.6 . . ?
C411 C414 H41A 109.5 . . ?
C411 C414 H41B 109.5 . . ?
H41A C414 H41B 109.5 . . ?
C411 C414 H41C 109.5 . . ?
H41A C414 H41C 109.5 . . ?
H41B C414 H41C 109.5 . . ?
C420 C415 C416 118.0(3) . . ?
C420 C415 C406 119.7(3) . . ?
C416 C415 C406 122.0(3) . . ?
C417 C416 C415 120.5(3) . . ?
C417 C416 H416 119.7 . . ?
C415 C416 H416 119.7 . . ?
C416 C417 C418 121.7(3) . . ?
C416 C417 H417 119.1 . . ?
C418 C417 H417 119.1 . . ?
C419 C418 C417 117.5(3) . . ?
C419 C418 C421 121.2(3) . . ?
C417 C418 C421 121.4(3) . . ?
C420 C419 C418 121.4(3) . . ?
C420 C419 H419 119.3 . . ?
C418 C419 H419 119.3 . . ?
C419 C420 C415 120.9(3) . . ?
C419 C420 H420 119.6 . . ?
C415 C420 H420 119.6 . . ?
C418 C421 H42A 109.5 . . ?
C418 C421 H42B 109.5 . . ?
H42A C421 H42B 109.5 . . ?
C418 C421 H42C 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?

_refine_diff_density_max         1.458
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.107

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

data_p-1x
_database_code_depnum_ccdc_archive 'CCDC 1054179'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Fe2(F2PIM)(Ar4F-PhCO2)2]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H52 Cl4 F6 Fe2 N2 O9 S'
_chemical_formula_weight         1584.79

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'
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0897(9)
_cell_length_b                   14.7198(9)
_cell_length_c                   17.4942(11)
_cell_angle_alpha                100.7350(10)
_cell_angle_beta                 102.7140(10)
_cell_angle_gamma                94.7000(10)
_cell_volume                     3448.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9251
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.685
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6232
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70296
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.667
_diffrn_reflns_theta_max         29.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18887
_reflns_number_gt                12388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0910P)²+10.4673P] where P=(Fo²+2Fc²)/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         18887
_refine_ls_number_parameters     999
_refine_ls_number_restraints     308
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.2142
_refine_ls_wR_factor_gt          0.1789
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.31758(11) 0.62440(11) 0.56675(9) 0.0592(4) Uani 1 1 d D U . . .
Cl2 Cl 0.3525(2) 0.77220(12) 0.71068(13) 0.0938(7) Uani 1 1 d D U . . .
C1D C 0.3939(5) 0.6724(4) 0.6622(3) 0.0570(14) Uani 1 1 d D U . . .
H1D1 H 0.4612 0.6892 0.6568 0.068 Uiso 1 1 calc R U . . .
H1D2 H 0.3965 0.6248 0.6956 0.068 Uiso 1 1 calc R U . . .
Cl5 Cl -0.4882(4) 1.1233(4) 0.0648(3) 0.1183(12) Uani 0.557(4) 1 d D . P A 1
Cl6 Cl -0.2965(4) 1.0583(4) 0.0919(3) 0.1183(12) Uani 0.557(4) 1 d D . P A 1
C3D C -0.3636(9) 1.1499(11) 0.0698(14) 0.1183(12) Uani 0.557(4) 1 d D . P A 1
H3D1 H -0.3367 1.2069 0.1116 0.142 Uiso 0.557(4) 1 calc R U P A 1
H3D2 H -0.3559 1.1630 0.0178 0.142 Uiso 0.557(4) 1 calc R U P A 1
Cl3 Cl -0.3603(6) 1.0621(5) 0.0999(4) 0.1183(12) Uani 0.443(4) 1 d D . P A 2
Cl4 Cl -0.5197(5) 1.1797(5) 0.0974(4) 0.1183(12) Uani 0.443(4) 1 d D . P A 2
C2D C -0.3987(12) 1.1708(13) 0.0878(17) 0.1183(12) Uani 0.443(4) 1 d D . P A 2
H2D1 H -0.3537 1.2209 0.1283 0.142 Uiso 0.443(4) 1 calc R U P A 2
H2D2 H -0.3941 1.1806 0.0342 0.142 Uiso 0.443(4) 1 calc R U P A 2
Fe1 Fe 0.22014(4) 0.76670(4) 0.33020(3) 0.02092(12) Uani 1 1 d . . . . .
Fe2 Fe 0.02621(4) 0.61376(4) 0.17696(3) 0.02431(13) Uani 1 1 d . . . . .
S1 S 0.30889(7) 0.42387(6) 0.34463(6) 0.0276(2) Uani 1 1 d . . . . .
F1 F 0.51587(17) 1.18245(15) 0.41778(16) 0.0346(5) Uani 1 1 d . . . . .
F2 F -0.4157(2) 0.3433(3) 0.01549(19) 0.0627(9) Uani 1 1 d . . . . .
F3 F 0.5510(2) 0.4894(2) 0.22035(19) 0.0526(8) Uani 1 1 d . . . . .
F4 F -0.20136(19) 0.8762(2) -0.00282(18) 0.0466(7) Uani 1 1 d . . . . .
F6 F -0.1642(2) 0.2777(2) 0.19454(17) 0.0498(7) Uani 1 1 d . . . . .
O1 O 0.22030(18) 0.89219(17) 0.32002(16) 0.0250(5) Uani 1 1 d . . . . .
O2 O -0.10287(19) 0.6163(2) 0.11635(17) 0.0317(6) Uani 1 1 d . . . . .
O3 O 0.16599(18) 0.69224(18) 0.21589(15) 0.0238(5) Uani 1 1 d . . . . .
O4 O 0.1109(2) 0.6600(2) 0.08622(16) 0.0286(6) Uani 1 1 d . . . . .
O5 O 0.14097(18) 0.6940(2) 0.38201(16) 0.0282(6) Uani 1 1 d . . . . .
O6 O 0.00055(19) 0.6481(2) 0.28893(16) 0.0289(6) Uani 1 1 d . . . . .
O7 O -0.0850(2) 0.9096(2) 0.29729(18) 0.0355(7) Uani 1 1 d . . . . .
O8 O 0.2379(2) 0.4359(2) 0.39169(17) 0.0374(7) Uani 1 1 d . . . . .
O9 O 0.3686(2) 0.34918(19) 0.3505(2) 0.0412(8) Uani 1 1 d . . . . .
N1 N 0.3665(2) 0.7784(2) 0.37681(18) 0.0200(6) Uani 1 1 d . . . . .
N2 N 0.0148(2) 0.4728(2) 0.13306(18) 0.0267(7) Uani 1 1 d . . . . .
C101 C 0.3891(3) 0.5297(2) 0.3706(2) 0.0226(7) Uani 1 1 d . . . . .
C102 C 0.3516(3) 0.6119(2) 0.3617(2) 0.0219(7) Uani 1 1 d . . . . .
H102 H 0.2847 0.6103 0.3355 0.026 Uiso 1 1 calc R U . . .
C103 C 0.4113(2) 0.6973(2) 0.3908(2) 0.0197(6) Uani 1 1 d . . . . .
C104 C 0.5086(3) 0.6974(3) 0.4312(2) 0.0241(7) Uani 1 1 d . . . . .
H104 H 0.5498 0.7550 0.4532 0.029 Uiso 1 1 calc R U . . .
C105 C 0.5454(3) 0.6148(3) 0.4393(2) 0.0247(7) Uani 1 1 d . . . . .
H105 H 0.6120 0.6162 0.4663 0.030 Uiso 1 1 calc R U . . .
C106 C 0.4867(3) 0.5295(3) 0.4087(2) 0.0240(7) Uani 1 1 d . . . . .
H106 H 0.5126 0.4727 0.4136 0.029 Uiso 1 1 calc R U . . .
C107 C 0.4202(2) 0.8587(2) 0.3914(2) 0.0230(7) Uani 1 1 d . . . . .
H107 H 0.4885 0.8594 0.4127 0.028 Uiso 1 1 calc R U . . .
C108 C 0.3890(3) 0.9468(2) 0.3791(2) 0.0220(7) Uani 1 1 d . . . . .
C109 C 0.2914(3) 0.9610(2) 0.3443(2) 0.0216(7) Uani 1 1 d . . . . .
C110 C 0.2715(3) 1.0530(3) 0.3349(2) 0.0236(7) Uani 1 1 d . . . . .
C111 C 0.3485(3) 1.1255(3) 0.3612(2) 0.0265(7) Uani 1 1 d . . . . .
H111 H 0.3363 1.1871 0.3570 0.032 Uiso 1 1 calc R U . . .
C112 C 0.4429(3) 1.1088(2) 0.3936(2) 0.0266(8) Uani 1 1 d . . . . .
C113 C 0.4653(3) 1.0232(3) 0.4036(2) 0.0263(7) Uani 1 1 d . . . . .
H113 H 0.5307 1.0144 0.4266 0.032 Uiso 1 1 calc R U . . .
C114 C 0.1723(3) 1.0735(3) 0.2976(2) 0.0260(7) Uani 1 1 d . . . . .
C115 C 0.0853(3) 1.0229(3) 0.3010(2) 0.0278(8) Uani 1 1 d . . . . .
H115 H 0.0888 0.9710 0.3261 0.033 Uiso 1 1 calc R U . . .
C116 C -0.0061(3) 1.0470(3) 0.2685(2) 0.0322(9) Uani 1 1 d . . . . .
C117 C -0.0119(3) 1.1225(3) 0.2315(3) 0.0372(10) Uani 1 1 d . . . . .
H117 H -0.0741 1.1395 0.2094 0.045 Uiso 1 1 calc R U . . .
C118 C 0.0737(3) 1.1733(3) 0.2269(3) 0.0372(10) Uani 1 1 d . . . . .
H118 H 0.0698 1.2253 0.2019 0.045 Uiso 1 1 calc R U . . .
C119 C 0.1646(3) 1.1485(3) 0.2586(2) 0.0316(8) Uani 1 1 d . . . . .
H119 H 0.2224 1.1827 0.2538 0.038 Uiso 1 1 calc R U . . .
C120 C -0.1006(3) 0.9957(3) 0.2743(3) 0.0403(10) Uani 1 1 d . . . . .
H12A H -0.1285 1.0349 0.3141 0.048 Uiso 1 1 calc R U . . .
H12B H -0.1486 0.9839 0.2217 0.048 Uiso 1 1 calc R U . . .
C201 C 0.2444(3) 0.4086(3) 0.2429(2) 0.0254(7) Uani 1 1 d . . . . .
C202 C 0.1580(3) 0.4473(3) 0.2264(2) 0.0250(7) Uani 1 1 d . . . . .
H202 H 0.1368 0.4849 0.2682 0.030 Uiso 1 1 calc R U . . .
C203 C 0.1021(3) 0.4302(3) 0.1470(2) 0.0255(7) Uani 1 1 d . . . . .
C204 C 0.1346(3) 0.3759(3) 0.0862(2) 0.0314(8) Uani 1 1 d . . . . .
H204 H 0.0974 0.3652 0.0323 0.038 Uiso 1 1 calc R U . . .
C205 C 0.2213(3) 0.3375(3) 0.1044(3) 0.0335(9) Uani 1 1 d . . . . .
H205 H 0.2430 0.3002 0.0628 0.040 Uiso 1 1 calc R U . . .
C206 C 0.2771(3) 0.3531(3) 0.1832(2) 0.0308(8) Uani 1 1 d . . . . .
H206 H 0.3362 0.3262 0.1958 0.037 Uiso 1 1 calc R U . . .
C207 C -0.0668(3) 0.4212(3) 0.0915(2) 0.0302(8) Uani 1 1 d . . . . .
H207 H -0.0632 0.3580 0.0689 0.036 Uiso 1 1 calc R U . . .
C208 C -0.1619(3) 0.4536(3) 0.0775(2) 0.0349(9) Uani 1 1 d . . . . .
C209 C -0.1754(3) 0.5482(3) 0.0967(2) 0.0329(9) Uani 1 1 d . . . . .
C210 C -0.2729(3) 0.5721(4) 0.0932(2) 0.0365(10) Uani 1 1 d . . . . .
C211 C -0.3514(3) 0.5017(4) 0.0653(3) 0.0456(12) Uani 1 1 d . . . . .
H211 H -0.4164 0.5164 0.0616 0.055 Uiso 1 1 calc R U . . .
C212 C -0.3357(3) 0.4105(4) 0.0427(3) 0.0485(13) Uani 1 1 d . . . . .
C213 C -0.2443(3) 0.3840(4) 0.0483(3) 0.0429(11) Uani 1 1 d . . . . .
H213 H -0.2361 0.3203 0.0329 0.052 Uiso 1 1 calc R U . . .
C214 C -0.2858(3) 0.6698(4) 0.1233(2) 0.0378(10) Uani 1 1 d . . . . .
C215 C -0.2281(3) 0.7185(4) 0.1980(2) 0.0367(10) Uani 1 1 d . . . . .
H215 H -0.1802 0.6885 0.2277 0.044 Uiso 1 1 calc R U . . .
C216 C -0.2396(3) 0.8097(4) 0.2295(3) 0.0376(10) Uani 1 1 d . . . . .
C217 C -0.3109(3) 0.8530(4) 0.1853(3) 0.0435(11) Uani 1 1 d . . . . .
H217 H -0.3204 0.9151 0.2059 0.052 Uiso 1 1 calc R U . . .
C218 C -0.3679(3) 0.8048(4) 0.1112(3) 0.0486(13) Uani 1 1 d . . . . .
H218 H -0.4162 0.8344 0.0815 0.058 Uiso 1 1 calc R U . . .
C219 C -0.3554(3) 0.7157(4) 0.0809(3) 0.0469(13) Uani 1 1 d . . . . .
H219 H -0.3947 0.6843 0.0299 0.056 Uiso 1 1 calc R U . . .
C220 C -0.1727(3) 0.8605(4) 0.3072(3) 0.0395(10) Uani 1 1 d . . . . .
H22A H -0.2085 0.9057 0.3353 0.047 Uiso 1 1 calc R U . . .
H22B H -0.1541 0.8152 0.3414 0.047 Uiso 1 1 calc R U . . .
C301 C 0.2412(3) 0.7874(3) 0.1416(2) 0.0257(7) Uani 1 1 d . . . . .
C302 C 0.3439(3) 0.7895(3) 0.1647(2) 0.0305(8) Uani 1 1 d . . . . .
C303 C 0.4026(3) 0.8709(3) 0.1641(3) 0.0411(11) Uani 1 1 d . . . . .
H303 H 0.4720 0.8736 0.1793 0.049 Uiso 1 1 calc R U . . .
C304 C 0.3623(4) 0.9469(4) 0.1421(4) 0.0503(13) Uani 1 1 d . . . . .
H304 H 0.4035 1.0024 0.1448 0.060 Uiso 1 1 calc R U . . .
C305 C 0.2619(3) 0.9425(3) 0.1160(3) 0.0435(11) Uani 1 1 d . . . . .
H305 H 0.2346 0.9944 0.0989 0.052 Uiso 1 1 calc R U . . .
C306 C 0.1999(3) 0.8632(3) 0.1145(3) 0.0313(8) Uani 1 1 d . . . . .
C307 C 0.1702(3) 0.7075(3) 0.1452(2) 0.0234(7) Uani 1 1 d . . . . .
C308 C 0.3946(3) 0.7091(3) 0.1837(2) 0.0300(8) Uani 1 1 d . . . . .
C309 C 0.3550(3) 0.6182(3) 0.1460(3) 0.0338(9) Uani 1 1 d . . . . .
H309 H 0.2909 0.6065 0.1117 0.041 Uiso 1 1 calc R U . . .
C310 C 0.4078(3) 0.5431(3) 0.1577(3) 0.0391(10) Uani 1 1 d . . . . .
H310 H 0.3809 0.4811 0.1311 0.047 Uiso 1 1 calc R U . . .
C311 C 0.4990(3) 0.5618(3) 0.2084(3) 0.0380(10) Uani 1 1 d . . . . .
C312 C 0.5417(3) 0.6503(4) 0.2468(3) 0.0374(10) Uani 1 1 d . . . . .
H312 H 0.6058 0.6610 0.2811 0.045 Uiso 1 1 calc R U . . .
C313 C 0.4893(3) 0.7233(3) 0.2344(3) 0.0354(9) Uani 1 1 d . . . . .
H313 H 0.5179 0.7850 0.2608 0.042 Uiso 1 1 calc R U . . .
C314 C 0.0926(3) 0.8627(3) 0.0845(3) 0.0308(8) Uani 1 1 d . . . . .
C315 C 0.0251(3) 0.8477(3) 0.1297(2) 0.0311(8) Uani 1 1 d . . . . .
H315 H 0.0474 0.8353 0.1816 0.037 Uiso 1 1 calc R U . . .
C316 C -0.0741(3) 0.8506(3) 0.1001(3) 0.0352(9) Uani 1 1 d . . . . .
H316 H -0.1202 0.8390 0.1305 0.042 Uiso 1 1 calc R U . . .
C317 C -0.1038(3) 0.8707(3) 0.0257(3) 0.0343(9) Uani 1 1 d . . . . .
C318 C -0.0408(3) 0.8854(3) -0.0212(3) 0.0382(10) Uani 1 1 d . . . . .
H318 H -0.0641 0.8987 -0.0726 0.046 Uiso 1 1 calc R U . . .
C319 C 0.0576(3) 0.8805(3) 0.0079(3) 0.0350(9) Uani 1 1 d . . . . .
H319 H 0.1022 0.8894 -0.0244 0.042 Uiso 1 1 calc R U . . .
C401 C -0.0080(3) 0.6832(2) 0.4247(2) 0.0227(7) Uani 1 1 d D . . . .
C402 C 0.0125(3) 0.7634(3) 0.4863(2) 0.0271(8) Uani 1 1 d D . . . .
C403 C -0.0488(3) 0.7755(3) 0.5390(3) 0.0330(9) Uani 1 1 d D . . . .
H403 H -0.0361 0.8301 0.5803 0.040 Uiso 1 1 calc R U . . .
C404 C -0.1276(3) 0.7099(3) 0.5327(3) 0.0337(9) Uani 1 1 d D . . . .
H404 H -0.1689 0.7200 0.5689 0.040 Uiso 1 1 calc R U . . .
C405 C -0.1458(3) 0.6301(3) 0.4739(2) 0.0293(8) Uani 1 1 d D . . . .
H405 H -0.1990 0.5843 0.4705 0.035 Uiso 1 1 calc R U . . .
C406 C -0.0871(3) 0.6155(3) 0.4190(2) 0.0228(7) Uani 1 1 d D . . . .
C407 C 0.0481(3) 0.6734(3) 0.3606(2) 0.0239(7) Uani 1 1 d . . . . .
C408 C 0.0910(7) 0.8385(11) 0.4936(9) 0.0248(18) Uani 0.509(18) 1 d D U P B 1
C409 C 0.0717(9) 0.9237(10) 0.4760(10) 0.0240(18) Uani 0.509(18) 1 d D U P B 1
H409 H 0.0066 0.9324 0.4521 0.029 Uiso 0.509(18) 1 calc R U P B 1
C410 C 0.1474(9) 0.9970(10) 0.4933(11) 0.0263(18) Uani 0.509(18) 1 d D U P B 1
H410 H 0.1346 1.0558 0.4813 0.032 Uiso 0.509(18) 1 calc R U P B 1
C411 C 0.2396(10) 0.9830(8) 0.5274(9) 0.0276(17) Uani 0.509(18) 1 d D U P B 1
C412 C 0.2627(7) 0.8993(7) 0.5467(9) 0.0316(18) Uani 0.509(18) 1 d D U P B 1
H412 H 0.3281 0.8918 0.5710 0.038 Uiso 0.509(18) 1 calc R U P B 1
C413 C 0.1862(7) 0.8259(7) 0.5290(8) 0.0292(17) Uani 0.509(18) 1 d D U P B 1
H413 H 0.1994 0.7673 0.5413 0.035 Uiso 0.509(18) 1 calc R U P B 1
F5 F 0.3147(13) 1.0557(13) 0.5464(11) 0.037(3) Uani 0.509(18) 1 d D U P B 1
C8B C 0.1021(8) 0.8390(12) 0.5064(10) 0.0249(18) Uani 0.491(18) 1 d D U P B 2
C9B C 0.0923(9) 0.9169(10) 0.4722(11) 0.024(2) Uani 0.491(18) 1 d D U P B 2
H9B H 0.0335 0.9200 0.4343 0.029 Uiso 0.491(18) 1 calc R U P B 2
C10B C 0.1690(9) 0.9912(10) 0.4933(12) 0.027(2) Uani 0.491(18) 1 d D U P B 2
H10B H 0.1623 1.0452 0.4713 0.032 Uiso 0.491(18) 1 calc R U P B 2
C11B C 0.2527(10) 0.9835(9) 0.5461(9) 0.0286(18) Uani 0.491(18) 1 d D U P B 2
C12B C 0.2671(7) 0.9081(8) 0.5816(9) 0.0335(18) Uani 0.491(18) 1 d D U P B 2
H12X H 0.3271 0.9055 0.6183 0.040 Uiso 0.491(18) 1 calc R U P B 2
C13B C 0.1900(8) 0.8357(8) 0.5614(9) 0.0312(18) Uani 0.491(18) 1 d D U P B 2
H13B H 0.1972 0.7830 0.5854 0.037 Uiso 0.491(18) 1 calc R U P B 2
F5B F 0.3257(13) 1.0581(14) 0.5676(12) 0.037(3) Uani 0.491(18) 1 d D U P B 2
C414 C -0.1064(3) 0.5254(3) 0.3597(2) 0.0252(7) Uani 1 1 d . . . . .
C415 C -0.0363(3) 0.4643(3) 0.3588(2) 0.0290(8) Uani 1 1 d . . . . .
H415 H 0.0255 0.4805 0.3963 0.035 Uiso 1 1 calc R U . . .
C416 C -0.0556(3) 0.3804(3) 0.3042(3) 0.0336(9) Uani 1 1 d . . . . .
H416 H -0.0078 0.3385 0.3037 0.040 Uiso 1 1 calc R U . . .
C417 C -0.1456(3) 0.3590(3) 0.2505(2) 0.0353(9) Uani 1 1 d . . . . .
C418 C -0.2172(3) 0.4171(3) 0.2494(3) 0.0364(9) Uani 1 1 d . . . . .
H418 H -0.2787 0.4004 0.2115 0.044 Uiso 1 1 calc R U . . .
C419 C -0.1970(3) 0.5006(3) 0.3049(2) 0.0307(8) Uani 1 1 d . . . . .
H419 H -0.2457 0.5415 0.3057 0.037 Uiso 1 1 calc R U . . .


_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
Cl1 C1D 1.757(6) . ?
Cl2 C1D 1.764(6) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
Cl5 C3D 1.746(12) . ?
Cl6 C3D 1.762(12) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
Cl3 C2D 1.766(13) . ?
Cl4 C2D 1.763(13) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
Fe1 O1 1.888(3) . ?
Fe1 O5 1.955(3) . ?
Fe1 N1 2.023(3) . ?
Fe1 O3 2.039(3) . ?
Fe2 O2 1.900(3) . ?
Fe2 O6 2.049(3) . ?
Fe2 N2 2.054(3) . ?
Fe2 O3 2.103(3) . ?
Fe2 O4 2.347(3) . ?
S1 O8 1.431(3) . ?
S1 O9 1.443(3) . ?
S1 C101 1.770(4) . ?
S1 C201 1.775(4) . ?
F1 C112 1.366(4) . ?
F2 C212 1.372(5) . ?
F3 C311 1.365(5) . ?
F4 C317 1.370(5) . ?
F6 C417 1.363(5) . ?
O1 C109 1.303(4) . ?
O2 C209 1.310(5) . ?
O3 C307 1.310(4) . ?
O4 C307 1.229(5) . ?
O5 C407 1.273(4) . ?
O6 C407 1.255(5) . ?
O7 C120 1.419(6) . ?
O7 C220 1.441(5) . ?
N1 C107 1.302(4) . ?
N1 C103 1.432(4) . ?
N2 C207 1.308(5) . ?
N2 C203 1.421(5) . ?
C101 C102 1.380(5) . ?
C101 C106 1.391(5) . ?
C102 C103 1.395(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.396(5) . ?
C104 C105 1.379(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.389(5) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.441(5) . ?
C107 H107 0.9500 . ?
C108 C113 1.422(5) . ?
C108 C109 1.425(5) . ?
C109 C110 1.437(5) . ?
C110 C111 1.391(5) . ?
C110 C114 1.488(5) . ?
C111 C112 1.387(5) . ?
C111 H111 0.9500 . ?
C112 C113 1.357(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.399(6) . ?
C114 C119 1.401(5) . ?
C115 C116 1.391(5) . ?
C115 H115 0.9500 . ?
C116 C117 1.385(6) . ?
C116 C120 1.509(6) . ?
C117 C118 1.393(7) . ?
C117 H117 0.9500 . ?
C118 C119 1.386(6) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C201 C202 1.383(5) . ?
C201 C206 1.387(6) . ?
C202 C203 1.403(5) . ?
C202 H202 0.9500 . ?
C203 C204 1.392(6) . ?
C204 C205 1.387(6) . ?
C204 H204 0.9500 . ?
C205 C206 1.395(6) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C207 C208 1.445(6) . ?
C207 H207 0.9500 . ?
C208 C209 1.409(7) . ?
C208 C213 1.417(6) . ?
C209 C210 1.437(6) . ?
C210 C211 1.387(6) . ?
C210 C214 1.476(7) . ?
C211 C212 1.376(8) . ?
C211 H211 0.9500 . ?
C212 C213 1.365(7) . ?
C213 H213 0.9500 . ?
C214 C219 1.395(6) . ?
C214 C215 1.403(6) . ?
C215 C216 1.390(7) . ?
C215 H215 0.9500 . ?
C216 C217 1.400(6) . ?
C216 C220 1.496(6) . ?
C217 C218 1.390(7) . ?
C217 H217 0.9500 . ?
C218 C219 1.361(8) . ?
C218 H218 0.9500 . ?
C219 H219 0.9500 . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C301 C302 1.410(5) . ?
C301 C306 1.410(5) . ?
C301 C307 1.501(5) . ?
C302 C303 1.402(6) . ?
C302 C308 1.483(6) . ?
C303 C304 1.377(7) . ?
C303 H303 0.9500 . ?
C304 C305 1.380(7) . ?
C304 H304 0.9500 . ?
C305 C306 1.391(6) . ?
C305 H305 0.9500 . ?
C306 C314 1.487(6) . ?
C308 C309 1.388(6) . ?
C308 C313 1.405(6) . ?
C309 C310 1.402(6) . ?
C309 H309 0.9500 . ?
C310 C311 1.364(7) . ?
C310 H310 0.9500 . ?
C311 C312 1.370(7) . ?
C312 C313 1.376(6) . ?
C312 H312 0.9500 . ?
C313 H313 0.9500 . ?
C314 C315 1.394(6) . ?
C314 C319 1.402(6) . ?
C315 C316 1.386(6) . ?
C315 H315 0.9500 . ?
C316 C317 1.370(6) . ?
C316 H316 0.9500 . ?
C317 C318 1.365(6) . ?
C318 C319 1.380(6) . ?
C318 H318 0.9500 . ?
C319 H319 0.9500 . ?
C401 C402 1.404(5) . ?
C401 C406 1.407(5) . ?
C401 C407 1.501(5) . ?
C402 C403 1.394(5) . ?
C402 C408 1.465(11) . ?
C402 C8B 1.544(12) . ?
C403 C404 1.380(5) . ?
C403 H403 0.9500 . ?
C404 C405 1.375(6) . ?
C404 H404 0.9500 . ?
C405 C406 1.398(5) . ?
C405 H405 0.9500 . ?
C406 C414 1.487(5) . ?
C408 C409 1.379(11) . ?
C408 C413 1.392(10) . ?
C409 C410 1.394(10) . ?
C409 H409 0.9500 . ?
C410 C411 1.355(10) . ?
C410 H410 0.9500 . ?
C411 F5 1.380(10) . ?
C411 C412 1.381(10) . ?
C412 C413 1.401(9) . ?
C412 H412 0.9500 . ?
C413 H413 0.9500 . ?
C8B C9B 1.392(11) . ?
C8B C13B 1.402(10) . ?
C9B C10B 1.406(10) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.356(11) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.377(11) . ?
C11B F5B 1.378(10) . ?
C12B C13B 1.393(10) . ?
C12B H12X 0.9500 . ?
C13B H13B 0.9500 . ?
C414 C415 1.389(6) . ?
C414 C419 1.391(5) . ?
C415 C416 1.380(6) . ?
C415 H415 0.9500 . ?
C416 C417 1.375(6) . ?
C416 H416 0.9500 . ?
C417 C418 1.373(6) . ?
C418 C419 1.383(6) . ?
C418 H418 0.9500 . ?
C419 H419 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C1D Cl2 112.3(3) . . ?
Cl1 C1D H1D1 109.1 . . ?
Cl2 C1D H1D1 109.1 . . ?
Cl1 C1D H1D2 109.1 . . ?
Cl2 C1D H1D2 109.1 . . ?
H1D1 C1D H1D2 107.9 . . ?
Cl5 C3D Cl6 112.0(8) . . ?
Cl5 C3D H3D1 109.2 . . ?
Cl6 C3D H3D1 109.2 . . ?
Cl5 C3D H3D2 109.2 . . ?
Cl6 C3D H3D2 109.2 . . ?
H3D1 C3D H3D2 107.9 . . ?
Cl4 C2D Cl3 113.1(10) . . ?
Cl4 C2D H2D1 109.0 . . ?
Cl3 C2D H2D1 109.0 . . ?
Cl4 C2D H2D2 109.0 . . ?
Cl3 C2D H2D2 109.0 . . ?
H2D1 C2D H2D2 107.8 . . ?
O1 Fe1 O5 129.81(12) . . ?
O1 Fe1 N1 94.96(11) . . ?
O5 Fe1 N1 114.25(11) . . ?
O1 Fe1 O3 104.00(11) . . ?
O5 Fe1 O3 97.32(11) . . ?
N1 Fe1 O3 117.75(11) . . ?
O2 Fe2 O6 97.95(12) . . ?
O2 Fe2 N2 90.39(13) . . ?
O6 Fe2 N2 114.00(12) . . ?
O2 Fe2 O3 141.81(11) . . ?
O6 Fe2 O3 91.62(10) . . ?
N2 Fe2 O3 119.13(12) . . ?
O2 Fe2 O4 97.42(11) . . ?
O6 Fe2 O4 145.58(11) . . ?
N2 Fe2 O4 96.47(11) . . ?
O3 Fe2 O4 58.26(9) . . ?
O8 S1 O9 119.6(2) . . ?
O8 S1 C101 106.71(18) . . ?
O9 S1 C101 107.51(18) . . ?
O8 S1 C201 106.86(18) . . ?
O9 S1 C201 107.61(19) . . ?
C101 S1 C201 108.15(16) . . ?
C109 O1 Fe1 129.7(2) . . ?
C209 O2 Fe2 126.2(3) . . ?
C307 O3 Fe1 133.8(2) . . ?
C307 O3 Fe2 95.4(2) . . ?
Fe1 O3 Fe2 122.94(12) . . ?
C307 O4 Fe2 86.3(2) . . ?
C407 O5 Fe1 125.5(2) . . ?
C407 O6 Fe2 139.0(2) . . ?
C120 O7 C220 112.8(3) . . ?
C107 N1 C103 120.0(3) . . ?
C107 N1 Fe1 120.1(2) . . ?
C103 N1 Fe1 119.8(2) . . ?
C207 N2 C203 118.6(4) . . ?
C207 N2 Fe2 124.1(3) . . ?
C203 N2 Fe2 117.3(2) . . ?
C102 C101 C106 121.2(3) . . ?
C102 C101 S1 119.6(3) . . ?
C106 C101 S1 118.7(3) . . ?
C101 C102 C103 120.5(3) . . ?
C101 C102 H102 119.8 . . ?
C103 C102 H102 119.8 . . ?
C102 C103 C104 118.4(3) . . ?
C102 C103 N1 116.3(3) . . ?
C104 C103 N1 125.3(3) . . ?
C105 C104 C103 120.6(3) . . ?
C105 C104 H104 119.7 . . ?
C103 C104 H104 119.7 . . ?
C104 C105 C106 121.2(3) . . ?
C104 C105 H105 119.4 . . ?
C106 C105 H105 119.4 . . ?
C105 C106 C101 118.1(3) . . ?
C105 C106 H106 121.0 . . ?
C101 C106 H106 121.0 . . ?
N1 C107 C108 128.0(3) . . ?
N1 C107 H107 116.0 . . ?
C108 C107 H107 116.0 . . ?
C113 C108 C109 120.0(3) . . ?
C113 C108 C107 114.6(3) . . ?
C109 C108 C107 125.5(3) . . ?
O1 C109 C108 121.4(3) . . ?
O1 C109 C110 119.4(3) . . ?
C108 C109 C110 119.2(3) . . ?
C111 C110 C109 118.5(3) . . ?
C111 C110 C114 118.9(3) . . ?
C109 C110 C114 122.7(3) . . ?
C112 C111 C110 120.7(3) . . ?
C112 C111 H111 119.6 . . ?
C110 C111 H111 119.6 . . ?
C113 C112 F1 118.9(3) . . ?
C113 C112 C111 122.9(3) . . ?
F1 C112 C111 118.2(3) . . ?
C112 C113 C108 118.7(3) . . ?
C112 C113 H113 120.6 . . ?
C108 C113 H113 120.6 . . ?
C115 C114 C119 117.9(4) . . ?
C115 C114 C110 123.3(3) . . ?
C119 C114 C110 118.8(4) . . ?
C116 C115 C114 121.5(4) . . ?
C116 C115 H115 119.2 . . ?
C114 C115 H115 119.2 . . ?
C117 C116 C115 119.6(4) . . ?
C117 C116 C120 117.9(4) . . ?
C115 C116 C120 122.4(4) . . ?
C116 C117 C118 119.8(4) . . ?
C116 C117 H117 120.1 . . ?
C118 C117 H117 120.1 . . ?
C119 C118 C117 120.4(4) . . ?
C119 C118 H118 119.8 . . ?
C117 C118 H118 119.8 . . ?
C118 C119 C114 120.8(4) . . ?
C118 C119 H119 119.6 . . ?
C114 C119 H119 119.6 . . ?
O7 C120 C116 111.1(3) . . ?
O7 C120 H12A 109.4 . . ?
C116 C120 H12A 109.4 . . ?
O7 C120 H12B 109.4 . . ?
C116 C120 H12B 109.4 . . ?
H12A C120 H12B 108.0 . . ?
C202 C201 C206 121.9(3) . . ?
C202 C201 S1 118.0(3) . . ?
C206 C201 S1 119.9(3) . . ?
C201 C202 C203 119.0(4) . . ?
C201 C202 H202 120.5 . . ?
C203 C202 H202 120.5 . . ?
C204 C203 C202 120.0(4) . . ?
C204 C203 N2 123.3(3) . . ?
C202 C203 N2 116.7(4) . . ?
C205 C204 C203 119.9(4) . . ?
C205 C204 H204 120.1 . . ?
C203 C204 H204 120.1 . . ?
C204 C205 C206 120.8(4) . . ?
C204 C205 H205 119.6 . . ?
C206 C205 H205 119.6 . . ?
C201 C206 C205 118.5(4) . . ?
C201 C206 H206 120.7 . . ?
C205 C206 H206 120.7 . . ?
N2 C207 C208 124.5(4) . . ?
N2 C207 H207 117.8 . . ?
C208 C207 H207 117.8 . . ?
C209 C208 C213 120.1(4) . . ?
C209 C208 C207 123.4(4) . . ?
C213 C208 C207 116.4(4) . . ?
O2 C209 C208 122.9(4) . . ?
O2 C209 C210 117.9(4) . . ?
C208 C209 C210 119.2(4) . . ?
C211 C210 C209 118.7(5) . . ?
C211 C210 C214 122.2(4) . . ?
C209 C210 C214 119.0(4) . . ?
C212 C211 C210 120.4(4) . . ?
C212 C211 H211 119.8 . . ?
C210 C211 H211 119.8 . . ?
C213 C212 F2 118.8(5) . . ?
C213 C212 C211 123.0(4) . . ?
F2 C212 C211 118.2(5) . . ?
C212 C213 C208 118.5(5) . . ?
C212 C213 H213 120.8 . . ?
C208 C213 H213 120.8 . . ?
C219 C214 C215 118.0(5) . . ?
C219 C214 C210 122.3(4) . . ?
C215 C214 C210 119.6(4) . . ?
C216 C215 C214 121.5(4) . . ?
C216 C215 H215 119.2 . . ?
C214 C215 H215 119.2 . . ?
C215 C216 C217 118.6(4) . . ?
C215 C216 C220 119.5(4) . . ?
C217 C216 C220 121.8(5) . . ?
C218 C217 C216 119.8(5) . . ?
C218 C217 H217 120.1 . . ?
C216 C217 H217 120.1 . . ?
C219 C218 C217 120.9(5) . . ?
C219 C218 H218 119.6 . . ?
C217 C218 H218 119.6 . . ?
C218 C219 C214 121.1(5) . . ?
C218 C219 H219 119.5 . . ?
C214 C219 H219 119.5 . . ?
O7 C220 C216 113.1(3) . . ?
O7 C220 H22A 109.0 . . ?
C216 C220 H22A 109.0 . . ?
O7 C220 H22B 109.0 . . ?
C216 C220 H22B 109.0 . . ?
H22A C220 H22B 107.8 . . ?
C302 C301 C306 120.5(3) . . ?
C302 C301 C307 123.2(3) . . ?
C306 C301 C307 116.3(3) . . ?
C303 C302 C301 117.9(4) . . ?
C303 C302 C308 117.3(4) . . ?
C301 C302 C308 124.6(4) . . ?
C304 C303 C302 121.6(4) . . ?
C304 C303 H303 119.2 . . ?
C302 C303 H303 119.2 . . ?
C303 C304 C305 119.9(4) . . ?
C303 C304 H304 120.0 . . ?
C305 C304 H304 120.0 . . ?
C304 C305 C306 121.0(4) . . ?
C304 C305 H305 119.5 . . ?
C306 C305 H305 119.5 . . ?
C305 C306 C301 119.0(4) . . ?
C305 C306 C314 118.1(4) . . ?
C301 C306 C314 123.0(4) . . ?
O4 C307 O3 118.0(3) . . ?
O4 C307 C301 123.7(3) . . ?
O3 C307 C301 118.1(3) . . ?
C309 C308 C313 117.6(4) . . ?
C309 C308 C302 121.4(4) . . ?
C313 C308 C302 120.7(4) . . ?
C308 C309 C310 121.2(4) . . ?
C308 C309 H309 119.4 . . ?
C310 C309 H309 119.4 . . ?
C311 C310 C309 118.1(5) . . ?
C311 C310 H310 120.9 . . ?
C309 C310 H310 120.9 . . ?
C310 C311 F3 118.6(5) . . ?
C310 C311 C312 123.1(4) . . ?
F3 C311 C312 118.3(4) . . ?
C311 C312 C313 118.2(4) . . ?
C311 C312 H312 120.9 . . ?
C313 C312 H312 120.9 . . ?
C312 C313 C308 121.8(4) . . ?
C312 C313 H313 119.1 . . ?
C308 C313 H313 119.1 . . ?
C315 C314 C319 118.3(4) . . ?
C315 C314 C306 123.0(4) . . ?
C319 C314 C306 118.7(4) . . ?
C316 C315 C314 121.0(4) . . ?
C316 C315 H315 119.5 . . ?
C314 C315 H315 119.5 . . ?
C317 C316 C315 118.2(4) . . ?
C317 C316 H316 120.9 . . ?
C315 C316 H316 120.9 . . ?
C318 C317 F4 118.5(4) . . ?
C318 C317 C316 123.1(4) . . ?
F4 C317 C316 118.4(4) . . ?
C317 C318 C319 118.4(4) . . ?
C317 C318 H318 120.8 . . ?
C319 C318 H318 120.8 . . ?
C318 C319 C314 121.0(4) . . ?
C318 C319 H319 119.5 . . ?
C314 C319 H319 119.5 . . ?
C402 C401 C406 119.8(3) . . ?
C402 C401 C407 120.3(3) . . ?
C406 C401 C407 119.6(3) . . ?
C403 C402 C401 118.7(3) . . ?
C403 C402 C408 118.5(7) . . ?
C401 C402 C408 122.6(7) . . ?
C403 C402 C8B 114.7(7) . . ?
C401 C402 C8B 126.4(7) . . ?
C404 C403 C402 121.6(4) . . ?
C404 C403 H403 119.2 . . ?
C402 C403 H403 119.2 . . ?
C405 C404 C403 119.6(4) . . ?
C405 C404 H404 120.2 . . ?
C403 C404 H404 120.2 . . ?
C404 C405 C406 120.9(4) . . ?
C404 C405 H405 119.6 . . ?
C406 C405 H405 119.6 . . ?
C405 C406 C401 119.3(3) . . ?
C405 C406 C414 118.6(3) . . ?
C401 C406 C414 121.9(3) . . ?
O6 C407 O5 123.9(3) . . ?
O6 C407 C401 118.1(3) . . ?
O5 C407 C401 118.0(3) . . ?
C409 C408 C413 120.0(8) . . ?
C409 C408 C402 122.0(9) . . ?
C413 C408 C402 117.5(10) . . ?
C408 C409 C410 120.1(9) . . ?
C408 C409 H409 119.9 . . ?
C410 C409 H409 119.9 . . ?
C411 C410 C409 118.9(9) . . ?
C411 C410 H410 120.5 . . ?
C409 C410 H410 120.5 . . ?
C410 C411 F5 119.3(10) . . ?
C410 C411 C412 123.2(8) . . ?
F5 C411 C412 117.4(11) . . ?
C411 C412 C413 117.6(8) . . ?
C411 C412 H412 121.2 . . ?
C413 C412 H412 121.2 . . ?
C408 C413 C412 120.2(8) . . ?
C408 C413 H413 119.9 . . ?
C412 C413 H413 119.9 . . ?
C9B C8B C13B 118.7(9) . . ?
C9B C8B C402 118.1(9) . . ?
C13B C8B C402 123.1(9) . . ?
C8B C9B C10B 120.4(9) . . ?
C8B C9B H9B 119.8 . . ?
C10B C9B H9B 119.8 . . ?
C11B C10B C9B 118.2(9) . . ?
C11B C10B H10B 120.9 . . ?
C9B C10B H10B 120.9 . . ?
C10B C11B C12B 124.2(9) . . ?
C10B C11B F5B 117.2(10) . . ?
C12B C11B F5B 118.6(10) . . ?
C11B C12B C13B 117.1(8) . . ?
C11B C12B H12X 121.4 . . ?
C13B C12B H12X 121.4 . . ?
C12B C13B C8B 121.4(8) . . ?
C12B C13B H13B 119.3 . . ?
C8B C13B H13B 119.3 . . ?
C415 C414 C419 119.1(4) . . ?
C415 C414 C406 121.3(3) . . ?
C419 C414 C406 119.6(3) . . ?
C416 C415 C414 120.8(4) . . ?
C416 C415 H415 119.6 . . ?
C414 C415 H415 119.6 . . ?
C417 C416 C415 118.3(4) . . ?
C417 C416 H416 120.8 . . ?
C415 C416 H416 120.8 . . ?
F6 C417 C418 118.3(4) . . ?
F6 C417 C416 118.8(4) . . ?
C418 C417 C416 122.9(4) . . ?
C417 C418 C419 118.1(4) . . ?
C417 C418 H418 121.0 . . ?
C419 C418 H418 121.0 . . ?
C418 C419 C414 120.9(4) . . ?
C418 C419 H419 119.6 . . ?
C414 C419 H419 119.6 . . ?

_refine_diff_density_max         1.364
_refine_diff_density_min         -1.821
_refine_diff_density_rms         0.112

