# 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_za95
_database_code_depnum_ccdc_archive 'CCDC 1401233'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 Fe N O3 P S, C H4 O'
_chemical_formula_sum            'C29 H36 Fe N O4 P S'
_chemical_formula_weight         581.47

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_name_H-M            'P -1'
_space_group_name_Hall           '-P 1'

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

_cell_length_a                   7.0893(3)
_cell_length_b                   9.9492(3)
_cell_length_c                   19.5949(7)
_cell_angle_alpha                95.1510(10)
_cell_angle_beta                 95.8060(10)
_cell_angle_gamma                98.6250(10)
_cell_volume                     1351.68(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.55

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.811

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23173
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6191
_reflns_number_gt                5736
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0307P)²+0.7307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6191
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.67011(2) 0.572391(18) 0.690274(9) 0.01293(6) Uani 1 1 d . . .
S S 0.41477(5) 0.26385(4) 1.053849(18) 0.02148(8) Uani 1 1 d . . .
P P 0.47635(5) 0.28735(3) 0.584898(17) 0.01682(8) Uani 1 1 d . . .
O1 O 0.38067(17) 0.14866(13) 1.09485(6) 0.0369(3) Uani 1 1 d . . .
O2 O 0.51012(18) 0.38870(13) 1.09480(6) 0.0356(3) Uani 1 1 d . . .
O3 O 0.24457(15) 0.28286(12) 1.01016(6) 0.0319(3) Uani 1 1 d . . .
N N 0.89794(15) 0.37128(11) 0.86738(5) 0.0150(2) Uani 1 1 d . . .
C1 C 0.83199(17) 0.50287(13) 0.76605(6) 0.0142(2) Uani 1 1 d . . .
C2 C 0.85452(19) 0.64906(13) 0.77609(7) 0.0175(3) Uani 1 1 d . . .
H2 H 0.8260 0.7023 0.8153 0.021 Uiso 1 1 calc R . .
C3 C 0.92721(19) 0.70023(14) 0.71684(7) 0.0199(3) Uani 1 1 d . . .
H3 H 0.9557 0.7940 0.7097 0.024 Uiso 1 1 calc R . .
C4 C 0.95000(19) 0.58785(14) 0.67013(7) 0.0194(3) Uani 1 1 d . . .
H4 H 0.9956 0.5932 0.6263 0.023 Uiso 1 1 calc R . .
C5 C 0.89265(18) 0.46575(13) 0.70041(6) 0.0159(2) Uani 1 1 d . . .
H5 H 0.8943 0.3753 0.6805 0.019 Uiso 1 1 calc R . .
C6 C 0.44962(19) 0.45043(13) 0.62866(7) 0.0180(3) Uani 1 1 d . . .
C7 C 0.39376(18) 0.48614(14) 0.69539(7) 0.0195(3) Uani 1 1 d . . .
H7 H 0.3509 0.4236 0.7266 0.023 Uiso 1 1 calc R . .
C8 C 0.41339(19) 0.63136(15) 0.70702(8) 0.0252(3) Uani 1 1 d . . .
H8 H 0.3864 0.6823 0.7472 0.030 Uiso 1 1 calc R . .
C9 C 0.4804(2) 0.68640(15) 0.64795(8) 0.0272(3) Uani 1 1 d . . .
H9 H 0.5049 0.7807 0.6416 0.033 Uiso 1 1 calc R . .
C10 C 0.5044(2) 0.57655(14) 0.59994(7) 0.0233(3) Uani 1 1 d . . .
H10 H 0.5491 0.5849 0.5562 0.028 Uiso 1 1 calc R . .
C11 C 0.74793(18) 0.40946(13) 0.81427(6) 0.0144(2) Uani 1 1 d . . .
H11A H 0.6772 0.3249 0.7872 0.017 Uiso 1 1 calc R . .
H11B H 0.6544 0.4540 0.8387 0.017 Uiso 1 1 calc R . .
C12 C 0.24501(18) 0.23724(13) 0.53101(6) 0.0162(2) Uani 1 1 d . . .
C13 C 0.0869(2) 0.30335(15) 0.53608(7) 0.0211(3) Uani 1 1 d . . .
H13 H 0.0924 0.3766 0.5712 0.025 Uiso 1 1 calc R . .
C14 C -0.0793(2) 0.26347(16) 0.49033(7) 0.0244(3) Uani 1 1 d . . .
H14 H -0.1866 0.3093 0.4944 0.029 Uiso 1 1 calc R . .
C15 C -0.0886(2) 0.15702(15) 0.43891(7) 0.0239(3) Uani 1 1 d . . .
H15 H -0.2023 0.1295 0.4077 0.029 Uiso 1 1 calc R . .
C16 C 0.0680(2) 0.09095(15) 0.43309(8) 0.0255(3) Uani 1 1 d . . .
H16 H 0.0617 0.0177 0.3979 0.031 Uiso 1 1 calc R . .
C17 C 0.2341(2) 0.13114(14) 0.47840(7) 0.0211(3) Uani 1 1 d . . .
H17 H 0.3418 0.0860 0.4736 0.025 Uiso 1 1 calc R . .
C18 C 0.45307(19) 0.17483(13) 0.65395(7) 0.0172(3) Uani 1 1 d . . .
C19 C 0.2901(2) 0.14744(14) 0.68783(7) 0.0201(3) Uani 1 1 d . . .
H19 H 0.1795 0.1864 0.6744 0.024 Uiso 1 1 calc R . .
C20 C 0.2874(2) 0.06376(14) 0.74113(8) 0.0253(3) Uani 1 1 d . . .
H20 H 0.1754 0.0461 0.7638 0.030 Uiso 1 1 calc R . .
C21 C 0.4482(3) 0.00625(15) 0.76108(8) 0.0293(3) Uani 1 1 d . . .
H21 H 0.4471 -0.0494 0.7980 0.035 Uiso 1 1 calc R . .
C22 C 0.6096(2) 0.02995(15) 0.72723(8) 0.0290(3) Uani 1 1 d . . .
H22 H 0.7192 -0.0103 0.7405 0.035 Uiso 1 1 calc R . .
C23 C 0.6116(2) 0.11286(14) 0.67365(8) 0.0229(3) Uani 1 1 d . . .
H23 H 0.7224 0.1276 0.6501 0.028 Uiso 1 1 calc R . .
C24 C 1.0401(2) 0.30027(15) 0.83259(7) 0.0231(3) Uani 1 1 d . . .
H24A H 1.1090 0.3623 0.8040 0.035 Uiso 1 1 calc R . .
H24B H 0.9723 0.2187 0.8035 0.035 Uiso 1 1 calc R . .
H24C H 1.1320 0.2734 0.8676 0.035 Uiso 1 1 calc R . .
C25 C 1.0062(2) 0.49655(15) 0.91014(7) 0.0214(3) Uani 1 1 d . . .
H25A H 1.0937 0.4697 0.9466 0.032 Uiso 1 1 calc R . .
H25B H 0.9154 0.5482 0.9310 0.032 Uiso 1 1 calc R . .
H25C H 1.0803 0.5537 0.8808 0.032 Uiso 1 1 calc R . .
C26 C 0.80096(19) 0.27187(14) 0.91238(7) 0.0177(3) Uani 1 1 d . . .
H26A H 0.8996 0.2529 0.9481 0.021 Uiso 1 1 calc R . .
H26B H 0.7504 0.1847 0.8834 0.021 Uiso 1 1 calc R . .
C27 C 0.63750(18) 0.31831(13) 0.94816(7) 0.0168(3) Uani 1 1 d . . .
H27A H 0.5268 0.3227 0.9138 0.020 Uiso 1 1 calc R . .
H27B H 0.6798 0.4102 0.9736 0.020 Uiso 1 1 calc R . .
C28 C 0.5806(2) 0.21437(14) 0.99801(7) 0.0212(3) Uani 1 1 d . . .
H28A H 0.6979 0.1995 1.0264 0.025 Uiso 1 1 calc R . .
H28B H 0.5233 0.1262 0.9710 0.025 Uiso 1 1 calc R . .
C1S C -0.0851(3) 0.0511(2) 1.10196(9) 0.0385(4) Uani 1 1 d . . .
H1S1 H -0.1702 -0.0347 1.0845 0.058 Uiso 1 1 calc R . .
H1S2 H -0.0340 0.0944 1.0632 0.058 Uiso 1 1 calc R . .
H1S3 H -0.1575 0.1127 1.1264 0.058 Uiso 1 1 calc R . .
O1S O 0.06819(15) 0.02356(11) 1.14760(6) 0.0280(2) Uani 1 1 d . . .
H1S H 0.1522 0.0494 1.1343 0.034 Uiso 1 1 d 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
Fe C1 2.0195(12) . ?
Fe C10 2.0304(13) . ?
Fe C5 2.0324(13) . ?
Fe C7 2.0336(13) . ?
Fe C2 2.0357(13) . ?
Fe C6 2.0395(13) . ?
Fe C8 2.0423(14) . ?
Fe C9 2.0457(14) . ?
Fe C4 2.0480(13) . ?
Fe C3 2.0505(13) . ?
S O2 1.4502(13) . ?
S O3 1.4536(11) . ?
S O1 1.4625(11) . ?
S C28 1.7772(14) . ?
P C6 1.8109(14) . ?
P C12 1.8339(13) . ?
P C18 1.8366(14) . ?
N C25 1.4965(17) . ?
N C24 1.4986(16) . ?
N C26 1.5178(16) . ?
N C11 1.5253(15) . ?
C1 C5 1.4318(17) . ?
C1 C2 1.4325(18) . ?
C1 C11 1.4889(17) . ?
C2 C3 1.4216(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.4224(18) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.4339(19) . ?
C6 C10 1.4376(19) . ?
C7 C8 1.426(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.3897(19) . ?
C12 C17 1.3954(19) . ?
C13 C14 1.390(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.3937(19) . ?
C18 C23 1.3981(18) . ?
C19 C20 1.3927(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.5214(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.5239(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C1S O1S 1.4114(19) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O1S H1S 0.6978 . ?

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
C1 Fe C10 160.62(6) . . ?
C1 Fe C5 41.39(5) . . ?
C10 Fe C5 124.03(6) . . ?
C1 Fe C7 106.38(5) . . ?
C10 Fe C7 69.08(6) . . ?
C5 Fe C7 122.50(5) . . ?
C1 Fe C2 41.37(5) . . ?
C10 Fe C2 157.03(6) . . ?
C5 Fe C2 69.24(5) . . ?
C7 Fe C2 122.30(6) . . ?
C1 Fe C6 122.93(5) . . ?
C10 Fe C6 41.37(5) . . ?
C5 Fe C6 107.54(5) . . ?
C7 Fe C6 41.22(5) . . ?
C2 Fe C6 159.58(5) . . ?
C1 Fe C8 120.92(6) . . ?
C10 Fe C8 68.77(6) . . ?
C5 Fe C8 158.13(6) . . ?
C7 Fe C8 40.95(6) . . ?
C2 Fe C8 105.80(6) . . ?
C6 Fe C8 69.30(6) . . ?
C1 Fe C9 156.87(6) . . ?
C10 Fe C9 40.72(6) . . ?
C5 Fe C9 160.23(6) . . ?
C7 Fe C9 68.65(6) . . ?
C2 Fe C9 120.80(6) . . ?
C6 Fe C9 69.14(6) . . ?
C8 Fe C9 40.61(7) . . ?
C1 Fe C4 69.23(5) . . ?
C10 Fe C4 107.89(6) . . ?
C5 Fe C4 40.80(5) . . ?
C7 Fe C4 159.01(6) . . ?
C2 Fe C4 68.78(6) . . ?
C6 Fe C4 122.77(6) . . ?
C8 Fe C4 159.02(6) . . ?
C9 Fe C4 123.45(6) . . ?
C1 Fe C3 69.00(5) . . ?
C10 Fe C3 122.05(6) . . ?
C5 Fe C3 68.52(5) . . ?
C7 Fe C3 158.83(6) . . ?
C2 Fe C3 40.72(5) . . ?
C6 Fe C3 158.52(6) . . ?
C8 Fe C3 122.38(6) . . ?
C9 Fe C3 107.03(6) . . ?
C4 Fe C3 40.52(6) . . ?
O2 S O3 113.00(7) . . ?
O2 S O1 112.84(8) . . ?
O3 S O1 113.22(7) . . ?
O2 S C28 106.38(7) . . ?
O3 S C28 106.84(7) . . ?
O1 S C28 103.67(6) . . ?
C6 P C12 102.25(6) . . ?
C6 P C18 101.92(6) . . ?
C12 P C18 102.46(6) . . ?
C25 N C24 107.88(11) . . ?
C25 N C26 110.99(10) . . ?
C24 N C26 106.89(10) . . ?
C25 N C11 110.53(10) . . ?
C24 N C11 110.77(10) . . ?
C26 N C11 109.71(10) . . ?
C5 C1 C2 107.58(11) . . ?
C5 C1 C11 127.43(11) . . ?
C2 C1 C11 124.87(11) . . ?
C5 C1 Fe 69.79(7) . . ?
C2 C1 Fe 69.92(7) . . ?
C11 C1 Fe 122.65(9) . . ?
C3 C2 C1 107.76(12) . . ?
C3 C2 Fe 70.20(8) . . ?
C1 C2 Fe 68.71(7) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 126.5 . . ?
C4 C3 C2 108.57(12) . . ?
C4 C3 Fe 69.65(8) . . ?
C2 C3 Fe 69.08(7) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe C3 H3 127.1 . . ?
C3 C4 C5 107.98(12) . . ?
C3 C4 Fe 69.83(8) . . ?
C5 C4 Fe 69.01(7) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe C4 H4 126.7 . . ?
C4 C5 C1 108.10(11) . . ?
C4 C5 Fe 70.19(7) . . ?
C1 C5 Fe 68.82(7) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe C5 H5 126.6 . . ?
C7 C6 C10 106.72(12) . . ?
C7 C6 P 131.50(10) . . ?
C10 C6 P 121.54(11) . . ?
C7 C6 Fe 69.17(7) . . ?
C10 C6 Fe 68.98(7) . . ?
P C6 Fe 122.42(7) . . ?
C8 C7 C6 108.50(13) . . ?
C8 C7 Fe 69.85(8) . . ?
C6 C7 Fe 69.61(7) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe C7 H7 126.4 . . ?
C9 C8 C7 107.95(13) . . ?
C9 C8 Fe 69.82(8) . . ?
C7 C8 Fe 69.20(8) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe C8 H8 126.5 . . ?
C10 C9 C8 108.33(13) . . ?
C10 C9 Fe 69.06(8) . . ?
C8 C9 Fe 69.57(8) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe C9 H9 127.1 . . ?
C9 C10 C6 108.50(13) . . ?
C9 C10 Fe 70.21(8) . . ?
C6 C10 Fe 69.65(7) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 126.0 . . ?
C1 C11 N 113.26(10) . . ?
C1 C11 H11A 108.9 . . ?
N C11 H11A 108.9 . . ?
C1 C11 H11B 108.9 . . ?
N C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C17 118.52(12) . . ?
C13 C12 P 124.60(10) . . ?
C17 C12 P 116.72(10) . . ?
C14 C13 C12 120.72(13) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.05(13) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.79(13) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.22(13) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.68(13) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C19 C18 C23 118.14(13) . . ?
C19 C18 P 124.84(10) . . ?
C23 C18 P 117.02(11) . . ?
C20 C19 C18 120.88(13) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 120.00(14) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 119.98(14) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.92(14) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 121.04(14) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
N C24 H24A 109.5 . . ?
N C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N C25 H25A 109.5 . . ?
N C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N C26 C27 115.98(10) . . ?
N C26 H26A 108.3 . . ?
C27 C26 H26A 108.3 . . ?
N C26 H26B 108.3 . . ?
C27 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C26 C27 C28 107.33(10) . . ?
C26 C27 H27A 110.2 . . ?
C28 C27 H27A 110.2 . . ?
C26 C27 H27B 110.2 . . ?
C28 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C27 C28 S 113.98(9) . . ?
C27 C28 H28A 108.8 . . ?
S C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
S C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 106.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 Fe C1 C5 47.5(2) . . . . ?
C7 Fe C1 C5 120.90(8) . . . . ?
C2 Fe C1 C5 -118.50(11) . . . . ?
C6 Fe C1 C5 78.94(9) . . . . ?
C8 Fe C1 C5 163.04(8) . . . . ?
C9 Fe C1 C5 -165.21(13) . . . . ?
C4 Fe C1 C5 -37.43(8) . . . . ?
C3 Fe C1 C5 -80.93(8) . . . . ?
C10 Fe C1 C2 166.02(16) . . . . ?
C5 Fe C1 C2 118.50(11) . . . . ?
C7 Fe C1 C2 -120.60(8) . . . . ?
C6 Fe C1 C2 -162.56(8) . . . . ?
C8 Fe C1 C2 -78.46(9) . . . . ?
C9 Fe C1 C2 -46.71(17) . . . . ?
C4 Fe C1 C2 81.08(8) . . . . ?
C3 Fe C1 C2 37.57(8) . . . . ?
C10 Fe C1 C11 -74.7(2) . . . . ?
C5 Fe C1 C11 -122.24(13) . . . . ?
C7 Fe C1 C11 -1.34(11) . . . . ?
C2 Fe C1 C11 119.26(13) . . . . ?
C6 Fe C1 C11 -43.30(12) . . . . ?
C8 Fe C1 C11 40.80(12) . . . . ?
C9 Fe C1 C11 72.55(18) . . . . ?
C4 Fe C1 C11 -159.66(12) . . . . ?
C3 Fe C1 C11 156.83(12) . . . . ?
C5 C1 C2 C3 0.33(14) . . . . ?
C11 C1 C2 C3 -176.02(11) . . . . ?
Fe C1 C2 C3 -59.56(9) . . . . ?
C5 C1 C2 Fe 59.89(8) . . . . ?
C11 C1 C2 Fe -116.45(12) . . . . ?
C1 Fe C2 C3 119.23(11) . . . . ?
C10 Fe C2 C3 -48.92(18) . . . . ?
C5 Fe C2 C3 80.81(8) . . . . ?
C7 Fe C2 C3 -163.07(8) . . . . ?
C6 Fe C2 C3 165.39(14) . . . . ?
C8 Fe C2 C3 -121.64(9) . . . . ?
C9 Fe C2 C3 -80.22(10) . . . . ?
C4 Fe C2 C3 36.97(8) . . . . ?
C10 Fe C2 C1 -168.15(14) . . . . ?
C5 Fe C2 C1 -38.41(7) . . . . ?
C7 Fe C2 C1 77.70(9) . . . . ?
C6 Fe C2 C1 46.16(18) . . . . ?
C8 Fe C2 C1 119.13(8) . . . . ?
C9 Fe C2 C1 160.55(8) . . . . ?
C4 Fe C2 C1 -82.26(8) . . . . ?
C3 Fe C2 C1 -119.23(11) . . . . ?
C1 C2 C3 C4 0.04(15) . . . . ?
Fe C2 C3 C4 -58.59(9) . . . . ?
C1 C2 C3 Fe 58.63(9) . . . . ?
C1 Fe C3 C4 82.20(8) . . . . ?
C10 Fe C3 C4 -79.94(9) . . . . ?
C5 Fe C3 C4 37.65(8) . . . . ?
C7 Fe C3 C4 163.32(14) . . . . ?
C2 Fe C3 C4 120.36(11) . . . . ?
C6 Fe C3 C4 -45.73(18) . . . . ?
C8 Fe C3 C4 -163.69(8) . . . . ?
C9 Fe C3 C4 -121.93(9) . . . . ?
C1 Fe C3 C2 -38.16(8) . . . . ?
C10 Fe C3 C2 159.70(8) . . . . ?
C5 Fe C3 C2 -82.71(8) . . . . ?
C7 Fe C3 C2 42.96(18) . . . . ?
C6 Fe C3 C2 -166.10(13) . . . . ?
C8 Fe C3 C2 75.95(10) . . . . ?
C9 Fe C3 C2 117.71(9) . . . . ?
C4 Fe C3 C2 -120.36(11) . . . . ?
C2 C3 C4 C5 -0.40(15) . . . . ?
Fe C3 C4 C5 -58.64(9) . . . . ?
C2 C3 C4 Fe 58.24(9) . . . . ?
C1 Fe C4 C3 -81.60(8) . . . . ?
C10 Fe C4 C3 118.72(8) . . . . ?
C5 Fe C4 C3 -119.55(11) . . . . ?
C7 Fe C4 C3 -163.18(14) . . . . ?
C2 Fe C4 C3 -37.14(8) . . . . ?
C6 Fe C4 C3 161.83(8) . . . . ?
C8 Fe C4 C3 41.49(19) . . . . ?
C9 Fe C4 C3 76.55(10) . . . . ?
C1 Fe C4 C5 37.94(8) . . . . ?
C10 Fe C4 C5 -121.73(8) . . . . ?
C7 Fe C4 C5 -43.64(18) . . . . ?
C2 Fe C4 C5 82.41(8) . . . . ?
C6 Fe C4 C5 -78.63(9) . . . . ?
C8 Fe C4 C5 161.04(15) . . . . ?
C9 Fe C4 C5 -163.90(8) . . . . ?
C3 Fe C4 C5 119.55(11) . . . . ?
C3 C4 C5 C1 0.60(14) . . . . ?
Fe C4 C5 C1 -58.55(9) . . . . ?
C3 C4 C5 Fe 59.15(9) . . . . ?
C2 C1 C5 C4 -0.58(14) . . . . ?
C11 C1 C5 C4 175.65(12) . . . . ?
Fe C1 C5 C4 59.40(9) . . . . ?
C2 C1 C5 Fe -59.98(9) . . . . ?
C11 C1 C5 Fe 116.25(13) . . . . ?
C1 Fe C5 C4 -119.59(11) . . . . ?
C10 Fe C5 C4 77.59(9) . . . . ?
C7 Fe C5 C4 162.96(8) . . . . ?
C2 Fe C5 C4 -81.19(8) . . . . ?
C6 Fe C5 C4 120.17(8) . . . . ?
C8 Fe C5 C4 -161.80(14) . . . . ?
C9 Fe C5 C4 43.17(19) . . . . ?
C3 Fe C5 C4 -37.40(8) . . . . ?
C10 Fe C5 C1 -162.83(8) . . . . ?
C7 Fe C5 C1 -77.46(9) . . . . ?
C2 Fe C5 C1 38.40(7) . . . . ?
C6 Fe C5 C1 -120.24(8) . . . . ?
C8 Fe C5 C1 -42.21(18) . . . . ?
C9 Fe C5 C1 162.75(15) . . . . ?
C4 Fe C5 C1 119.59(11) . . . . ?
C3 Fe C5 C1 82.19(8) . . . . ?
C12 P C6 C7 96.38(13) . . . . ?
C18 P C6 C7 -9.36(14) . . . . ?
C12 P C6 C10 -89.88(11) . . . . ?
C18 P C6 C10 164.37(11) . . . . ?
C12 P C6 Fe -173.64(7) . . . . ?
C18 P C6 Fe 80.61(9) . . . . ?
C1 Fe C6 C7 76.75(9) . . . . ?
C10 Fe C6 C7 -118.43(12) . . . . ?
C5 Fe C6 C7 119.63(8) . . . . ?
C2 Fe C6 C7 42.14(18) . . . . ?
C8 Fe C6 C7 -37.45(8) . . . . ?
C9 Fe C6 C7 -81.02(9) . . . . ?
C4 Fe C6 C7 161.84(8) . . . . ?
C3 Fe C6 C7 -164.57(13) . . . . ?
C1 Fe C6 C10 -164.83(8) . . . . ?
C5 Fe C6 C10 -121.95(9) . . . . ?
C7 Fe C6 C10 118.43(12) . . . . ?
C2 Fe C6 C10 160.56(14) . . . . ?
C8 Fe C6 C10 80.98(9) . . . . ?
C9 Fe C6 C10 37.41(9) . . . . ?
C4 Fe C6 C10 -79.74(10) . . . . ?
C3 Fe C6 C10 -46.14(18) . . . . ?
C1 Fe C6 P -50.00(10) . . . . ?
C10 Fe C6 P 114.83(12) . . . . ?
C5 Fe C6 P -7.12(10) . . . . ?
C7 Fe C6 P -126.75(12) . . . . ?
C2 Fe C6 P -84.61(17) . . . . ?
C8 Fe C6 P -164.20(10) . . . . ?
C9 Fe C6 P 152.23(10) . . . . ?
C4 Fe C6 P 35.09(11) . . . . ?
C3 Fe C6 P 68.69(17) . . . . ?
C10 C6 C7 C8 0.21(15) . . . . ?
P C6 C7 C8 174.64(10) . . . . ?
Fe C6 C7 C8 59.21(9) . . . . ?
C10 C6 C7 Fe -59.00(9) . . . . ?
P C6 C7 Fe 115.43(12) . . . . ?
C1 Fe C7 C8 118.58(9) . . . . ?
C10 Fe C7 C8 -81.32(9) . . . . ?
C5 Fe C7 C8 160.86(9) . . . . ?
C2 Fe C7 C8 76.28(10) . . . . ?
C6 Fe C7 C8 -119.80(12) . . . . ?
C9 Fe C7 C8 -37.51(9) . . . . ?
C4 Fe C7 C8 -166.82(14) . . . . ?
C3 Fe C7 C8 44.55(19) . . . . ?
C1 Fe C7 C6 -121.62(8) . . . . ?
C10 Fe C7 C6 38.48(8) . . . . ?
C5 Fe C7 C6 -79.35(9) . . . . ?
C2 Fe C7 C6 -163.92(8) . . . . ?
C8 Fe C7 C6 119.80(12) . . . . ?
C9 Fe C7 C6 82.29(9) . . . . ?
C4 Fe C7 C6 -47.02(18) . . . . ?
C3 Fe C7 C6 164.34(13) . . . . ?
C6 C7 C8 C9 0.22(15) . . . . ?
Fe C7 C8 C9 59.28(10) . . . . ?
C6 C7 C8 Fe -59.06(9) . . . . ?
C1 Fe C8 C9 161.48(8) . . . . ?
C10 Fe C8 C9 -37.26(9) . . . . ?
C5 Fe C8 C9 -167.33(13) . . . . ?
C7 Fe C8 C9 -119.39(12) . . . . ?
C2 Fe C8 C9 119.19(9) . . . . ?
C6 Fe C8 C9 -81.70(9) . . . . ?
C4 Fe C8 C9 47.4(2) . . . . ?
C3 Fe C8 C9 78.07(10) . . . . ?
C1 Fe C8 C7 -79.13(10) . . . . ?
C10 Fe C8 C7 82.13(9) . . . . ?
C5 Fe C8 C7 -47.94(19) . . . . ?
C2 Fe C8 C7 -121.43(9) . . . . ?
C6 Fe C8 C7 37.69(8) . . . . ?
C9 Fe C8 C7 119.39(12) . . . . ?
C4 Fe C8 C7 166.81(14) . . . . ?
C3 Fe C8 C7 -162.54(8) . . . . ?
C7 C8 C9 C10 -0.57(16) . . . . ?
Fe C8 C9 C10 58.32(10) . . . . ?
C7 C8 C9 Fe -58.89(9) . . . . ?
C1 Fe C9 C10 -164.04(13) . . . . ?
C5 Fe C9 C10 45.9(2) . . . . ?
C7 Fe C9 C10 -82.31(9) . . . . ?
C2 Fe C9 C10 161.90(8) . . . . ?
C6 Fe C9 C10 -37.98(9) . . . . ?
C8 Fe C9 C10 -120.13(12) . . . . ?
C4 Fe C9 C10 78.29(10) . . . . ?
C3 Fe C9 C10 119.65(9) . . . . ?
C1 Fe C9 C8 -43.91(18) . . . . ?
C10 Fe C9 C8 120.13(12) . . . . ?
C5 Fe C9 C8 166.02(15) . . . . ?
C7 Fe C9 C8 37.82(8) . . . . ?
C2 Fe C9 C8 -77.97(10) . . . . ?
C6 Fe C9 C8 82.15(9) . . . . ?
C4 Fe C9 C8 -161.58(8) . . . . ?
C3 Fe C9 C8 -120.22(9) . . . . ?
C8 C9 C10 C6 0.71(16) . . . . ?
Fe C9 C10 C6 59.33(9) . . . . ?
C8 C9 C10 Fe -58.63(10) . . . . ?
C7 C6 C10 C9 -0.56(15) . . . . ?
P C6 C10 C9 -175.67(10) . . . . ?
Fe C6 C10 C9 -59.68(10) . . . . ?
C7 C6 C10 Fe 59.12(9) . . . . ?
P C6 C10 Fe -115.98(9) . . . . ?
C1 Fe C10 C9 161.00(15) . . . . ?
C5 Fe C10 C9 -162.96(9) . . . . ?
C7 Fe C10 C9 81.19(10) . . . . ?
C2 Fe C10 C9 -43.15(19) . . . . ?
C6 Fe C10 C9 119.54(13) . . . . ?
C8 Fe C10 C9 37.15(9) . . . . ?
C4 Fe C10 C9 -120.85(9) . . . . ?
C3 Fe C10 C9 -78.61(11) . . . . ?
C1 Fe C10 C6 41.5(2) . . . . ?
C5 Fe C10 C6 77.50(10) . . . . ?
C7 Fe C10 C6 -38.35(8) . . . . ?
C2 Fe C10 C6 -162.69(13) . . . . ?
C8 Fe C10 C6 -82.39(9) . . . . ?
C9 Fe C10 C6 -119.54(13) . . . . ?
C4 Fe C10 C6 119.61(8) . . . . ?
C3 Fe C10 C6 161.85(8) . . . . ?
C5 C1 C11 N 91.79(15) . . . . ?
C2 C1 C11 N -92.60(14) . . . . ?
Fe C1 C11 N -179.71(8) . . . . ?
C25 N C11 C1 59.49(13) . . . . ?
C24 N C11 C1 -60.02(14) . . . . ?
C26 N C11 C1 -177.79(10) . . . . ?
C6 P C12 C13 -9.99(13) . . . . ?
C18 P C12 C13 95.34(12) . . . . ?
C6 P C12 C17 165.36(10) . . . . ?
C18 P C12 C17 -89.31(11) . . . . ?
C17 C12 C13 C14 0.8(2) . . . . ?
P C12 C13 C14 176.11(11) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C14 C15 C16 C17 -0.2(2) . . . . ?
C15 C16 C17 C12 0.9(2) . . . . ?
C13 C12 C17 C16 -1.2(2) . . . . ?
P C12 C17 C16 -176.88(11) . . . . ?
C6 P C18 C19 61.91(12) . . . . ?
C12 P C18 C19 -43.67(13) . . . . ?
C6 P C18 C23 -117.96(11) . . . . ?
C12 P C18 C23 136.46(10) . . . . ?
C23 C18 C19 C20 1.8(2) . . . . ?
P C18 C19 C20 -178.08(10) . . . . ?
C18 C19 C20 C21 -0.1(2) . . . . ?
C19 C20 C21 C22 -1.2(2) . . . . ?
C20 C21 C22 C23 0.7(2) . . . . ?
C21 C22 C23 C18 1.0(2) . . . . ?
C19 C18 C23 C22 -2.2(2) . . . . ?
P C18 C23 C22 177.64(11) . . . . ?
C25 N C26 C27 67.69(14) . . . . ?
C24 N C26 C27 -174.92(11) . . . . ?
C11 N C26 C27 -54.75(14) . . . . ?
N C26 C27 C28 -172.04(11) . . . . ?
C26 C27 C28 S 171.39(10) . . . . ?
O2 S C28 C27 -61.80(12) . . . . ?
O3 S C28 C27 59.16(12) . . . . ?
O1 S C28 C27 178.99(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_za157a
_database_code_depnum_ccdc_archive 'CCDC 1401234'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H21 Fe P'
_chemical_formula_sum            'C23 H21 Fe P'
_chemical_formula_weight         384.22

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'
P P 0.1023 0.0942 '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_name_H-M            'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'


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

_cell_length_a                   8.7389(2)
_cell_length_b                   16.9638(4)
_cell_length_c                   13.0688(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.3310(10)
_cell_angle_gamma                90.00
_cell_volume                     1849.43(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9071
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_T_max  0.8689

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17737
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4242
_reflns_number_gt                3747
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0352P)²+0.7172P] 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         4242
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.74278(3) 1.104135(13) 0.324858(16) 0.02703(8) Uani 1 1 d . . .
P P 0.75561(4) 0.91196(2) 0.24444(3) 0.02407(9) Uani 1 1 d . . .
C1 C 0.56309(19) 1.10612(9) 0.39616(12) 0.0279(3) Uani 1 1 d . . .
C2 C 0.68648(19) 1.05299(10) 0.45043(11) 0.0308(3) Uani 1 1 d . . .
H2 H 0.6734 0.9982 0.4603 0.037 Uiso 1 1 calc R . .
C3 C 0.8331(2) 1.09569(11) 0.48761(13) 0.0378(4) Uani 1 1 d . . .
H3 H 0.9345 1.0746 0.5261 0.045 Uiso 1 1 calc R . .
C4 C 0.7997(2) 1.17569(11) 0.45649(13) 0.0370(4) Uani 1 1 d . . .
H4 H 0.8753 1.2176 0.4709 0.044 Uiso 1 1 calc R . .
C5 C 0.63413(19) 1.18219(10) 0.40031(12) 0.0317(3) Uani 1 1 d . . .
H5 H 0.5798 1.2292 0.3705 0.038 Uiso 1 1 calc R . .
C6 C 0.76381(17) 1.01703(9) 0.22242(11) 0.0270(3) Uani 1 1 d . . .
C7 C 0.9095(2) 1.06198(11) 0.25811(13) 0.0379(4) Uani 1 1 d . . .
H7 H 1.0123 1.0418 0.2956 0.045 Uiso 1 1 calc R . .
C8 C 0.8728(3) 1.14178(11) 0.22751(15) 0.0475(5) Uani 1 1 d . . .
H8 H 0.9471 1.1842 0.2412 0.057 Uiso 1 1 calc R . .
C9 C 0.7070(3) 1.14734(10) 0.17318(13) 0.0422(4) Uani 1 1 d . . .
H9 H 0.6507 1.1940 0.1440 0.051 Uiso 1 1 calc R . .
C10 C 0.6391(2) 1.07094(9) 0.16982(11) 0.0305(3) Uani 1 1 d . . .
H10 H 0.5295 1.0578 0.1380 0.037 Uiso 1 1 calc R . .
C11 C 0.3899(2) 1.08699(10) 0.34464(14) 0.0344(4) Uani 1 1 d . . .
H11A H 0.3795 1.0316 0.3224 0.041 Uiso 1 1 calc R . .
H11B H 0.3470 1.1208 0.2818 0.041 Uiso 1 1 calc R . .
H11C H 0.3299 1.0961 0.3961 0.041 Uiso 1 1 calc R . .
C12 C 0.77759(16) 0.87317(9) 0.11802(11) 0.0239(3) Uani 1 1 d . . .
C13 C 0.77108(18) 0.79144(10) 0.10400(13) 0.0319(3) Uani 1 1 d . . .
H13 H 0.7489 0.7586 0.1567 0.038 Uiso 1 1 calc R . .
C14 C 0.7967(2) 0.75792(10) 0.01372(14) 0.0386(4) Uani 1 1 d . . .
H14 H 0.7917 0.7023 0.0049 0.046 Uiso 1 1 calc R . .
C15 C 0.82927(19) 0.80503(11) -0.06336(13) 0.0389(4) Uani 1 1 d . . .
H15 H 0.8467 0.7818 -0.1251 0.047 Uiso 1 1 calc R . .
C16 C 0.83660(19) 0.88599(11) -0.05061(13) 0.0348(4) Uani 1 1 d . . .
H16 H 0.8592 0.9185 -0.1035 0.042 Uiso 1 1 calc R . .
C17 C 0.81082(17) 0.91994(10) 0.04008(12) 0.0287(3) Uani 1 1 d . . .
H17 H 0.8160 0.9756 0.0486 0.034 Uiso 1 1 calc R . .
C18 C 0.54095(16) 0.89483(8) 0.22200(11) 0.0216(3) Uani 1 1 d . . .
C19 C 0.48963(18) 0.87226(9) 0.30884(12) 0.0268(3) Uani 1 1 d . . .
H19 H 0.5659 0.8661 0.3774 0.032 Uiso 1 1 calc R . .
C20 C 0.3286(2) 0.85873(9) 0.29656(14) 0.0329(3) Uani 1 1 d . . .
H20 H 0.2949 0.8441 0.3566 0.039 Uiso 1 1 calc R . .
C21 C 0.21742(19) 0.86659(10) 0.19666(15) 0.0370(4) Uani 1 1 d . . .
H21 H 0.1071 0.8574 0.1880 0.044 Uiso 1 1 calc R . .
C22 C 0.26684(19) 0.88791(9) 0.10904(14) 0.0338(4) Uani 1 1 d . . .
H22 H 0.1903 0.8929 0.0403 0.041 Uiso 1 1 calc R . .
C23 C 0.42728(17) 0.90199(8) 0.12137(12) 0.0259(3) Uani 1 1 d . . .
H23 H 0.4604 0.9166 0.0610 0.031 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
Fe C10 2.0371(15) . ?
Fe C7 2.0373(17) . ?
Fe C6 2.0386(14) . ?
Fe C3 2.0414(16) . ?
Fe C2 2.0418(15) . ?
Fe C4 2.0422(15) . ?
Fe C8 2.0443(16) . ?
Fe C5 2.0457(16) . ?
Fe C9 2.0481(16) . ?
Fe C1 2.0511(15) . ?
P C6 1.8103(16) . ?
P C18 1.8335(14) . ?
P C12 1.8408(15) . ?
C1 C2 1.422(2) . ?
C1 C5 1.426(2) . ?
C1 C11 1.497(2) . ?
C2 C3 1.425(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.432(2) . ?
C6 C7 1.437(2) . ?
C7 C8 1.421(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.388(2) . ?
C12 C13 1.397(2) . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.3924(19) . ?
C18 C23 1.397(2) . ?
C19 C20 1.387(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(2) . ?
C22 H22 0.9500 . ?
C23 H23 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
C10 Fe C7 68.91(7) . . ?
C10 Fe C6 41.14(6) . . ?
C7 Fe C6 41.29(6) . . ?
C10 Fe C3 159.44(7) . . ?
C7 Fe C3 108.53(7) . . ?
C6 Fe C3 123.43(7) . . ?
C10 Fe C2 122.66(6) . . ?
C7 Fe C2 124.69(7) . . ?
C6 Fe C2 108.08(6) . . ?
C3 Fe C2 40.85(7) . . ?
C10 Fe C4 157.93(7) . . ?
C7 Fe C4 122.92(7) . . ?
C6 Fe C4 159.56(7) . . ?
C3 Fe C4 40.75(7) . . ?
C2 Fe C4 68.41(7) . . ?
C10 Fe C8 68.43(7) . . ?
C7 Fe C8 40.74(8) . . ?
C6 Fe C8 69.03(6) . . ?
C3 Fe C8 123.81(8) . . ?
C2 Fe C8 160.85(8) . . ?
C4 Fe C8 107.31(7) . . ?
C10 Fe C5 121.70(7) . . ?
C7 Fe C5 158.01(7) . . ?
C6 Fe C5 158.63(6) . . ?
C3 Fe C5 68.53(7) . . ?
C2 Fe C5 68.29(6) . . ?
C4 Fe C5 40.61(7) . . ?
C8 Fe C5 121.44(7) . . ?
C10 Fe C9 40.69(6) . . ?
C7 Fe C9 68.52(8) . . ?
C6 Fe C9 68.99(7) . . ?
C3 Fe C9 159.03(7) . . ?
C2 Fe C9 157.82(7) . . ?
C4 Fe C9 122.09(7) . . ?
C8 Fe C9 40.44(8) . . ?
C5 Fe C9 106.01(7) . . ?
C10 Fe C1 106.40(6) . . ?
C7 Fe C1 160.39(7) . . ?
C6 Fe C1 122.77(6) . . ?
C3 Fe C1 68.80(7) . . ?
C2 Fe C1 40.66(6) . . ?
C4 Fe C1 68.59(6) . . ?
C8 Fe C1 156.98(8) . . ?
C5 Fe C1 40.74(6) . . ?
C9 Fe C1 121.12(7) . . ?
C6 P C18 102.57(6) . . ?
C6 P C12 100.93(7) . . ?
C18 P C12 100.09(6) . . ?
C2 C1 C5 107.32(14) . . ?
C2 C1 C11 126.98(14) . . ?
C5 C1 C11 125.69(15) . . ?
C2 C1 Fe 69.32(9) . . ?
C5 C1 Fe 69.43(9) . . ?
C11 C1 Fe 126.89(11) . . ?
C1 C2 C3 108.60(14) . . ?
C1 C2 Fe 70.02(8) . . ?
C3 C2 Fe 69.56(9) . . ?
C1 C2 H2 125.7 . . ?
C3 C2 H2 125.7 . . ?
Fe C2 H2 126.3 . . ?
C4 C3 C2 107.50(15) . . ?
C4 C3 Fe 69.66(9) . . ?
C2 C3 Fe 69.59(9) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Fe C3 H3 126.1 . . ?
C5 C4 C3 108.23(15) . . ?
C5 C4 Fe 69.83(9) . . ?
C3 C4 Fe 69.59(9) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe C4 H4 126.3 . . ?
C4 C5 C1 108.34(15) . . ?
C4 C5 Fe 69.56(9) . . ?
C1 C5 Fe 69.83(9) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe C5 H5 126.4 . . ?
C10 C6 C7 106.91(14) . . ?
C10 C6 P 130.13(11) . . ?
C7 C6 P 122.95(13) . . ?
C10 C6 Fe 69.37(8) . . ?
C7 C6 Fe 69.31(9) . . ?
P C6 Fe 126.42(8) . . ?
C8 C7 C6 108.10(16) . . ?
C8 C7 Fe 69.89(10) . . ?
C6 C7 Fe 69.40(9) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 126.3 . . ?
C9 C8 C7 108.43(15) . . ?
C9 C8 Fe 69.92(10) . . ?
C7 C8 Fe 69.37(9) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 126.5 . . ?
C8 C9 C10 108.10(17) . . ?
C8 C9 Fe 69.63(10) . . ?
C10 C9 Fe 69.24(9) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.8 . . ?
C9 C10 C6 108.46(15) . . ?
C9 C10 Fe 70.07(9) . . ?
C6 C10 Fe 69.49(8) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 126.3 . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 118.69(14) . . ?
C17 C12 P 123.69(12) . . ?
C13 C12 P 117.47(11) . . ?
C14 C13 C12 120.53(15) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.27(16) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.95(15) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.93(16) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 120.62(15) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C23 118.67(13) . . ?
C19 C18 P 118.41(11) . . ?
C23 C18 P 122.91(11) . . ?
C20 C19 C18 120.87(14) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 119.79(14) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.06(14) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.19(15) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 120.41(14) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_za207
_database_code_depnum_ccdc_archive 'CCDC 1401235'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H23 Fe O2 P S'
_chemical_formula_sum            'C24 H23 Fe O2 P S'
_chemical_formula_weight         462.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_name_H-M            'P -1'
_space_group_name_Hall           '-P 1'

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

_cell_length_a                   7.8229(4)
_cell_length_b                   11.1181(5)
_cell_length_c                   12.0934(6)
_cell_angle_alpha                101.649(2)
_cell_angle_beta                 94.256(2)
_cell_angle_gamma                90.378(2)
_cell_volume                     1027.08(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9581
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.57

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_T_max  0.850

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12206
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4682
_reflns_number_gt                4224
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0286P)²+0.6155P] 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         4682
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.22060(3) 0.186121(18) 0.416902(17) 0.01334(6) Uani 1 1 d . . .
S S 0.27811(5) 0.22372(3) 0.80916(3) 0.01775(9) Uani 1 1 d . . .
P P 0.56387(5) 0.33525(3) 0.32882(3) 0.01511(9) Uani 1 1 d . . .
O1 O 0.22674(17) 0.34593(12) 0.85589(11) 0.0331(3) Uani 1 1 d . . .
O2 O 0.15326(16) 0.12558(12) 0.79789(11) 0.0322(3) Uani 1 1 d . . .
C1 C 0.21597(19) 0.24005(13) 0.58876(12) 0.0151(3) Uani 1 1 d . . .
C2 C 0.07603(19) 0.15736(14) 0.54365(13) 0.0180(3) Uani 1 1 d . . .
H2 H 0.0537 0.0808 0.5638 0.022 Uiso 1 1 calc R . .
C3 C -0.0242(2) 0.20991(15) 0.46295(13) 0.0218(3) Uani 1 1 d . . .
H3 H -0.1247 0.1741 0.4194 0.026 Uiso 1 1 calc R . .
C4 C 0.0520(2) 0.32493(15) 0.45885(13) 0.0219(3) Uani 1 1 d . . .
H4 H 0.0115 0.3794 0.4120 0.026 Uiso 1 1 calc R . .
C5 C 0.1994(2) 0.34445(13) 0.53703(12) 0.0175(3) Uani 1 1 d . . .
H5 H 0.2738 0.4147 0.5522 0.021 Uiso 1 1 calc R . .
C6 C 0.41974(18) 0.20422(13) 0.31966(12) 0.0147(3) Uani 1 1 d . . .
C7 C 0.44960(19) 0.10804(13) 0.38202(13) 0.0176(3) Uani 1 1 d . . .
H7 H 0.5433 0.1046 0.4358 0.021 Uiso 1 1 calc R . .
C8 C 0.3138(2) 0.01863(14) 0.34892(14) 0.0209(3) Uani 1 1 d . . .
H8 H 0.3019 -0.0549 0.3765 0.025 Uiso 1 1 calc R . .
C9 C 0.1996(2) 0.05859(14) 0.26766(13) 0.0213(3) Uani 1 1 d . . .
H9 H 0.0978 0.0167 0.2316 0.026 Uiso 1 1 calc R . .
C10 C 0.26429(19) 0.17242(14) 0.24963(12) 0.0178(3) Uani 1 1 d . . .
H10 H 0.2127 0.2195 0.1993 0.021 Uiso 1 1 calc R . .
C11 C 0.35611(19) 0.21946(14) 0.67336(12) 0.0182(3) Uani 1 1 d . . .
H11A H 0.4469 0.2835 0.6800 0.022 Uiso 1 1 calc R . .
H11B H 0.4075 0.1387 0.6466 0.022 Uiso 1 1 calc R . .
C12 C 0.69834(19) 0.27719(13) 0.21209(12) 0.0160(3) Uani 1 1 d . . .
C13 C 0.6980(2) 0.15488(14) 0.15728(14) 0.0224(3) Uani 1 1 d . . .
H13 H 0.6240 0.0973 0.1792 0.027 Uiso 1 1 calc R . .
C14 C 0.8048(2) 0.11514(16) 0.07042(15) 0.0279(4) Uani 1 1 d . . .
H14 H 0.8036 0.0310 0.0339 0.033 Uiso 1 1 calc R . .
C15 C 0.9124(2) 0.19819(17) 0.03751(14) 0.0261(4) Uani 1 1 d . . .
H15 H 0.9832 0.1718 -0.0229 0.031 Uiso 1 1 calc R . .
C16 C 0.9167(2) 0.31999(17) 0.09282(15) 0.0259(4) Uani 1 1 d . . .
H16 H 0.9917 0.3770 0.0709 0.031 Uiso 1 1 calc R . .
C17 C 0.8121(2) 0.35933(15) 0.18018(14) 0.0217(3) Uani 1 1 d . . .
H17 H 0.8177 0.4428 0.2187 0.026 Uiso 1 1 calc R . .
C18 C 0.42359(19) 0.44019(13) 0.26656(12) 0.0154(3) Uani 1 1 d . . .
C19 C 0.4060(2) 0.44216(14) 0.15142(13) 0.0191(3) Uani 1 1 d . . .
H19 H 0.4695 0.3869 0.1003 0.023 Uiso 1 1 calc R . .
C20 C 0.2966(2) 0.52393(14) 0.11040(14) 0.0215(3) Uani 1 1 d . . .
H20 H 0.2866 0.5248 0.0318 0.026 Uiso 1 1 calc R . .
C21 C 0.2020(2) 0.60422(15) 0.18416(15) 0.0235(3) Uani 1 1 d . . .
H21 H 0.1259 0.6592 0.1561 0.028 Uiso 1 1 calc R . .
C22 C 0.2192(2) 0.60381(15) 0.29872(15) 0.0257(4) Uani 1 1 d . . .
H22 H 0.1545 0.6586 0.3494 0.031 Uiso 1 1 calc R . .
C23 C 0.3307(2) 0.52361(14) 0.33995(13) 0.0210(3) Uani 1 1 d . . .
H23 H 0.3439 0.5256 0.4190 0.025 Uiso 1 1 calc R . .
C24 C 0.4599(2) 0.18757(15) 0.89046(14) 0.0250(3) Uani 1 1 d . . .
H24A H 0.5479 0.2525 0.8978 0.030 Uiso 1 1 calc R . .
H24B H 0.5053 0.1092 0.8529 0.030 Uiso 1 1 calc R . .
H24C H 0.4276 0.1810 0.9658 0.030 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
Fe C7 2.0312(14) . ?
Fe C3 2.0380(15) . ?
Fe C8 2.0405(15) . ?
Fe C2 2.0448(15) . ?
Fe C1 2.0467(14) . ?
Fe C4 2.0468(15) . ?
Fe C10 2.0521(15) . ?
Fe C6 2.0527(14) . ?
Fe C9 2.0529(15) . ?
Fe C5 2.0600(14) . ?
S O1 1.4346(12) . ?
S O2 1.4384(12) . ?
S C24 1.7639(17) . ?
S C11 1.7859(15) . ?
P C6 1.8167(15) . ?
P C12 1.8378(15) . ?
P C18 1.8389(15) . ?
C1 C2 1.427(2) . ?
C1 C5 1.428(2) . ?
C1 C11 1.494(2) . ?
C2 C3 1.425(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.429(2) . ?
C6 C7 1.439(2) . ?
C7 C8 1.428(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.387(2) . ?
C12 C17 1.399(2) . ?
C13 C14 1.394(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.394(2) . ?
C18 C23 1.396(2) . ?
C19 C20 1.391(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C7 Fe C3 161.40(6) . . ?
C7 Fe C8 41.07(6) . . ?
C3 Fe C8 123.00(7) . . ?
C7 Fe C2 125.22(6) . . ?
C3 Fe C2 40.87(6) . . ?
C8 Fe C2 105.71(6) . . ?
C7 Fe C1 108.68(6) . . ?
C3 Fe C1 68.76(6) . . ?
C8 Fe C1 120.01(6) . . ?
C2 Fe C1 40.83(6) . . ?
C7 Fe C4 157.15(7) . . ?
C3 Fe C4 40.65(7) . . ?
C8 Fe C4 160.51(7) . . ?
C2 Fe C4 68.52(6) . . ?
C1 Fe C4 68.60(6) . . ?
C7 Fe C10 68.71(6) . . ?
C3 Fe C10 118.57(6) . . ?
C8 Fe C10 68.35(6) . . ?
C2 Fe C10 152.77(6) . . ?
C1 Fe C10 165.11(6) . . ?
C4 Fe C10 107.77(6) . . ?
C7 Fe C6 41.25(6) . . ?
C3 Fe C6 154.53(6) . . ?
C8 Fe C6 69.08(6) . . ?
C2 Fe C6 164.16(6) . . ?
C1 Fe C6 127.74(6) . . ?
C4 Fe C6 121.31(6) . . ?
C10 Fe C6 40.74(6) . . ?
C7 Fe C9 68.76(6) . . ?
C3 Fe C9 104.91(7) . . ?
C8 Fe C9 40.56(7) . . ?
C2 Fe C9 117.65(6) . . ?
C1 Fe C9 153.53(6) . . ?
C4 Fe C9 124.17(7) . . ?
C10 Fe C9 40.57(6) . . ?
C6 Fe C9 68.76(6) . . ?
C7 Fe C5 122.59(6) . . ?
C3 Fe C5 68.29(6) . . ?
C8 Fe C5 156.48(7) . . ?
C2 Fe C5 68.35(6) . . ?
C1 Fe C5 40.69(6) . . ?
C4 Fe C5 40.52(6) . . ?
C10 Fe C5 127.37(6) . . ?
C6 Fe C5 110.11(6) . . ?
C9 Fe C5 162.68(6) . . ?
O1 S O2 117.80(9) . . ?
O1 S C24 109.15(8) . . ?
O2 S C24 108.04(8) . . ?
O1 S C11 109.66(8) . . ?
O2 S C11 107.97(8) . . ?
C24 S C11 103.23(8) . . ?
C6 P C12 100.76(7) . . ?
C6 P C18 101.19(7) . . ?
C12 P C18 101.59(7) . . ?
C2 C1 C5 107.73(13) . . ?
C2 C1 C11 125.91(13) . . ?
C5 C1 C11 126.36(14) . . ?
C2 C1 Fe 69.52(8) . . ?
C5 C1 Fe 70.16(8) . . ?
C11 C1 Fe 124.93(10) . . ?
C3 C2 C1 107.90(14) . . ?
C3 C2 Fe 69.31(9) . . ?
C1 C2 Fe 69.65(8) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 126.6 . . ?
C4 C3 C2 108.17(14) . . ?
C4 C3 Fe 70.01(9) . . ?
C2 C3 Fe 69.82(8) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe C3 H3 125.8 . . ?
C3 C4 C5 108.13(14) . . ?
C3 C4 Fe 69.34(8) . . ?
C5 C4 Fe 70.24(8) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 126.1 . . ?
C4 C5 C1 108.06(14) . . ?
C4 C5 Fe 69.24(8) . . ?
C1 C5 Fe 69.15(8) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 127.2 . . ?
C10 C6 C7 106.94(13) . . ?
C10 C6 P 128.83(11) . . ?
C7 C6 P 124.18(11) . . ?
C10 C6 Fe 69.60(8) . . ?
C7 C6 Fe 68.57(8) . . ?
P C6 Fe 128.67(7) . . ?
C8 C7 C6 108.10(14) . . ?
C8 C7 Fe 69.81(8) . . ?
C6 C7 Fe 70.18(8) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe C7 H7 125.6 . . ?
C9 C8 C7 108.20(13) . . ?
C9 C8 Fe 70.19(8) . . ?
C7 C8 Fe 69.12(8) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.4 . . ?
C8 C9 C10 107.98(14) . . ?
C8 C9 Fe 69.25(9) . . ?
C10 C9 Fe 69.68(8) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 126.6 . . ?
C9 C10 C6 108.77(14) . . ?
C9 C10 Fe 69.75(9) . . ?
C6 C10 Fe 69.65(8) . . ?
C9 C10 H10 125.6 . . ?
C6 C10 H10 125.6 . . ?
Fe C10 H10 126.6 . . ?
C1 C11 S 111.50(10) . . ?
C1 C11 H11A 109.3 . . ?
S C11 H11A 109.3 . . ?
C1 C11 H11B 109.3 . . ?
S C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C17 118.31(14) . . ?
C13 C12 P 123.25(12) . . ?
C17 C12 P 118.38(12) . . ?
C12 C13 C14 120.99(15) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 119.94(16) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.77(15) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.33(15) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.61(15) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C19 C18 C23 118.34(14) . . ?
C19 C18 P 124.10(11) . . ?
C23 C18 P 117.56(11) . . ?
C20 C19 C18 120.85(14) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 120.06(15) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 119.66(15) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.27(14) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.77(15) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
S C24 H24A 109.5 . . ?
S C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_zabr2
_database_code_depnum_ccdc_archive 'CCDC 1401236'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H23 Fe O2 P S'
_chemical_formula_sum            'C24 H23 Fe O2 P S'
_chemical_formula_weight         462.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_name_H-M            'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1802(9)
_cell_length_b                   9.4057(5)
_cell_length_c                   15.8036(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.557(3)
_cell_angle_gamma                90.00
_cell_volume                     2107.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4537
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.45

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.899

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16500
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4836
_reflns_number_gt                3929
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0300P)²+1.3888P] 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         4836
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.287399(19) 0.15273(3) 0.110278(18) 0.01830(8) Uani 1 1 d . . .
S S 0.49200(4) 0.07616(5) 0.33953(3) 0.02222(12) Uani 1 1 d . . .
P P 0.19620(4) 0.19378(5) -0.09071(3) 0.01931(12) Uani 1 1 d . . .
O1 O 0.44485(14) -0.05034(16) 0.36652(11) 0.0462(5) Uani 1 1 d . . .
O2 O 0.58039(12) 0.0600(2) 0.29744(11) 0.0517(5) Uani 1 1 d . . .
C1 C 0.39098(14) 0.0968(2) 0.19419(12) 0.0194(4) Uani 1 1 d . . .
C2 C 0.43080(14) 0.1223(2) 0.11306(12) 0.0204(4) Uani 1 1 d . . .
H2 H 0.4782 0.1902 0.1004 0.024 Uiso 1 1 calc R . .
C3 C 0.38713(15) 0.0281(2) 0.05452(13) 0.0254(5) Uani 1 1 d . . .
H3 H 0.4000 0.0228 -0.0043 0.031 Uiso 1 1 calc R . .
C4 C 0.32119(16) -0.0566(2) 0.09848(14) 0.0280(5) Uani 1 1 d . . .
H4 H 0.2820 -0.1282 0.0745 0.034 Uiso 1 1 calc R . .
C5 C 0.32413(15) -0.0152(2) 0.18496(14) 0.0254(5) Uani 1 1 d . . .
H5 H 0.2877 -0.0554 0.2291 0.031 Uiso 1 1 calc R . .
C6 C 0.19653(13) 0.2349(2) 0.02189(12) 0.0203(4) Uani 1 1 d . . .
C7 C 0.14573(14) 0.1723(2) 0.08931(13) 0.0264(5) Uani 1 1 d . . .
H7 H 0.1016 0.0967 0.0842 0.032 Uiso 1 1 calc R . .
C8 C 0.17205(16) 0.2416(3) 0.16522(14) 0.0336(6) Uani 1 1 d . . .
H8 H 0.1485 0.2203 0.2199 0.040 Uiso 1 1 calc R . .
C9 C 0.23903(16) 0.3475(2) 0.14652(14) 0.0319(5) Uani 1 1 d . . .
H9 H 0.2685 0.4095 0.1862 0.038 Uiso 1 1 calc R . .
C10 C 0.25451(15) 0.3452(2) 0.05804(14) 0.0267(5) Uani 1 1 d . . .
H10 H 0.2959 0.4058 0.0279 0.032 Uiso 1 1 calc R . .
C11 C 0.41428(14) 0.1764(2) 0.27350(12) 0.0211(4) Uani 1 1 d . . .
H11A H 0.3555 0.1971 0.3045 0.025 Uiso 1 1 calc R . .
H11B H 0.4443 0.2681 0.2589 0.025 Uiso 1 1 calc R . .
C12 C 0.07389(14) 0.2363(2) -0.11994(12) 0.0195(4) Uani 1 1 d . . .
C13 C 0.03879(16) 0.3695(2) -0.09796(14) 0.0268(5) Uani 1 1 d . . .
H13 H 0.0751 0.4301 -0.0622 0.032 Uiso 1 1 calc R . .
C14 C -0.04830(17) 0.4145(3) -0.12761(15) 0.0353(6) Uani 1 1 d . . .
H14 H -0.0710 0.5061 -0.1126 0.042 Uiso 1 1 calc R . .
C15 C -0.10234(17) 0.3275(3) -0.17869(16) 0.0376(6) Uani 1 1 d . . .
H15 H -0.1626 0.3581 -0.1982 0.045 Uiso 1 1 calc R . .
C16 C -0.06830(16) 0.1953(3) -0.20143(15) 0.0337(5) Uani 1 1 d . . .
H16 H -0.1050 0.1355 -0.2373 0.040 Uiso 1 1 calc R . .
C17 C 0.01880(15) 0.1495(2) -0.17218(13) 0.0264(5) Uani 1 1 d . . .
H17 H 0.0413 0.0582 -0.1878 0.032 Uiso 1 1 calc R . .
C18 C 0.19865(14) -0.0008(2) -0.09505(12) 0.0203(4) Uani 1 1 d . . .
C19 C 0.27603(14) -0.0617(2) -0.13487(13) 0.0241(4) Uani 1 1 d . . .
H19 H 0.3217 -0.0021 -0.1605 0.029 Uiso 1 1 calc R . .
C20 C 0.28719(16) -0.2085(2) -0.13749(14) 0.0318(5) Uani 1 1 d . . .
H20 H 0.3407 -0.2489 -0.1641 0.038 Uiso 1 1 calc R . .
C21 C 0.22056(18) -0.2949(2) -0.10139(15) 0.0357(6) Uani 1 1 d . . .
H21 H 0.2286 -0.3951 -0.1023 0.043 Uiso 1 1 calc R . .
C22 C 0.14141(18) -0.2362(2) -0.06356(15) 0.0341(5) Uani 1 1 d . . .
H22 H 0.0947 -0.2962 -0.0398 0.041 Uiso 1 1 calc R . .
C23 C 0.13094(15) -0.0899(2) -0.06069(13) 0.0259(5) Uani 1 1 d . . .
H23 H 0.0768 -0.0500 -0.0349 0.031 Uiso 1 1 calc R . .
C24 C 0.50717(17) 0.1857(2) 0.42847(14) 0.0320(5) Uani 1 1 d . . .
H24A H 0.4458 0.2041 0.4542 0.048 Uiso 1 1 calc R . .
H24B H 0.5357 0.2760 0.4112 0.048 Uiso 1 1 calc R . .
H24C H 0.5485 0.1383 0.4697 0.048 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
Fe C4 2.035(2) . ?
Fe C5 2.036(2) . ?
Fe C1 2.0382(19) . ?
Fe C8 2.038(2) . ?
Fe C9 2.040(2) . ?
Fe C7 2.041(2) . ?
Fe C10 2.041(2) . ?
Fe C6 2.0429(19) . ?
Fe C3 2.043(2) . ?
Fe C2 2.0537(19) . ?
S O1 1.4319(16) . ?
S O2 1.4327(18) . ?
S C24 1.755(2) . ?
S C11 1.7805(19) . ?
P C6 1.821(2) . ?
P C18 1.832(2) . ?
P C12 1.835(2) . ?
C1 C5 1.424(3) . ?
C1 C2 1.426(3) . ?
C1 C11 1.494(3) . ?
C2 C3 1.419(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.421(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.420(3) . ?
C6 C10 1.438(3) . ?
C7 C8 1.412(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.394(3) . ?
C12 C17 1.395(3) . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.389(3) . ?
C18 C19 1.393(3) . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C4 Fe C5 40.87(9) . . ?
C4 Fe C1 68.98(8) . . ?
C5 Fe C1 40.91(8) . . ?
C4 Fe C8 128.77(10) . . ?
C5 Fe C8 105.83(9) . . ?
C1 Fe C8 113.88(8) . . ?
C4 Fe C9 167.02(10) . . ?
C5 Fe C9 128.21(9) . . ?
C1 Fe C9 106.92(8) . . ?
C8 Fe C9 40.45(10) . . ?
C4 Fe C7 107.72(9) . . ?
C5 Fe C7 114.18(9) . . ?
C1 Fe C7 146.17(9) . . ?
C8 Fe C7 40.51(8) . . ?
C9 Fe C7 68.39(9) . . ?
C4 Fe C10 150.89(9) . . ?
C5 Fe C10 168.00(9) . . ?
C1 Fe C10 130.70(8) . . ?
C8 Fe C10 68.14(10) . . ?
C9 Fe C10 40.65(9) . . ?
C7 Fe C10 68.53(9) . . ?
C4 Fe C6 116.79(8) . . ?
C5 Fe C6 147.75(8) . . ?
C1 Fe C6 171.17(8) . . ?
C8 Fe C6 68.46(8) . . ?
C9 Fe C6 68.95(8) . . ?
C7 Fe C6 40.69(8) . . ?
C10 Fe C6 41.24(8) . . ?
C4 Fe C3 40.62(9) . . ?
C5 Fe C3 68.34(9) . . ?
C1 Fe C3 68.61(8) . . ?
C8 Fe C3 168.67(10) . . ?
C9 Fe C3 150.72(10) . . ?
C7 Fe C3 131.75(8) . . ?
C10 Fe C3 119.38(9) . . ?
C6 Fe C3 110.90(8) . . ?
C4 Fe C2 68.47(8) . . ?
C5 Fe C2 68.39(8) . . ?
C1 Fe C2 40.80(8) . . ?
C8 Fe C2 147.84(9) . . ?
C9 Fe C2 117.05(9) . . ?
C7 Fe C2 171.42(8) . . ?
C10 Fe C2 110.77(9) . . ?
C6 Fe C2 133.26(8) . . ?
C3 Fe C2 40.52(8) . . ?
O1 S O2 117.62(12) . . ?
O1 S C24 107.66(11) . . ?
O2 S C24 109.45(12) . . ?
O1 S C11 109.06(10) . . ?
O2 S C11 108.86(10) . . ?
C24 S C11 103.23(10) . . ?
C6 P C18 104.40(9) . . ?
C6 P C12 101.14(9) . . ?
C18 P C12 103.10(9) . . ?
C5 C1 C2 107.52(18) . . ?
C5 C1 C11 126.74(19) . . ?
C2 C1 C11 125.73(18) . . ?
C5 C1 Fe 69.47(11) . . ?
C2 C1 Fe 70.18(11) . . ?
C11 C1 Fe 124.66(13) . . ?
C3 C2 C1 107.91(18) . . ?
C3 C2 Fe 69.35(11) . . ?
C1 C2 Fe 69.02(11) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 127.1 . . ?
C4 C3 C2 108.51(19) . . ?
C4 C3 Fe 69.39(12) . . ?
C2 C3 Fe 70.14(11) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe C3 H3 126.3 . . ?
C3 C4 C5 107.72(18) . . ?
C3 C4 Fe 70.00(12) . . ?
C5 C4 Fe 69.61(12) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe C4 H4 125.8 . . ?
C4 C5 C1 108.33(19) . . ?
C4 C5 Fe 69.53(12) . . ?
C1 C5 Fe 69.62(11) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe C5 H5 126.6 . . ?
C7 C6 C10 107.06(18) . . ?
C7 C6 P 130.45(16) . . ?
C10 C6 P 122.49(16) . . ?
C7 C6 Fe 69.59(11) . . ?
C10 C6 Fe 69.32(11) . . ?
P C6 Fe 125.70(10) . . ?
C8 C7 C6 108.3(2) . . ?
C8 C7 Fe 69.64(12) . . ?
C6 C7 Fe 69.72(11) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe C7 H7 126.4 . . ?
C9 C8 C7 108.7(2) . . ?
C9 C8 Fe 69.85(12) . . ?
C7 C8 Fe 69.85(12) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Fe C8 H8 126.3 . . ?
C8 C9 C10 107.86(19) . . ?
C8 C9 Fe 69.70(12) . . ?
C10 C9 Fe 69.71(11) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe C9 H9 126.1 . . ?
C9 C10 C6 108.0(2) . . ?
C9 C10 Fe 69.64(12) . . ?
C6 C10 Fe 69.44(11) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe C10 H10 126.5 . . ?
C1 C11 S 110.91(13) . . ?
C1 C11 H11A 109.5 . . ?
S C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
S C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C17 118.32(19) . . ?
C13 C12 P 118.18(15) . . ?
C17 C12 P 122.97(16) . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.5(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C23 C18 C19 118.62(19) . . ?
C23 C18 P 125.09(16) . . ?
C19 C18 P 116.28(16) . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C18 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
S C24 H24A 109.5 . . ?
S C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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_za205a
_database_code_depnum_ccdc_archive 'CCDC 1401237'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H25 Fe O2 P S'
_chemical_formula_sum            'C29 H25 Fe O2 P S'
_chemical_formula_weight         524.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_name_H-M            'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.2612(6)
_cell_length_b                   18.1098(7)
_cell_length_c                   8.3519(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3120(13)
_cell_angle_gamma                90.00
_cell_volume                     2444.62(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.52
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_T_max  0.683

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22343
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5615
_reflns_number_gt                5161
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0314P)²+1.5880P] 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_number_reflns         5615
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.224871(12) 0.452587(11) 1.02189(2) 0.01729(6) Uani 1 1 d . . .
P P 0.33841(2) 0.60407(2) 1.14177(4) 0.01852(8) Uani 1 1 d . . .
S S 0.11548(2) 0.35565(2) 0.52354(4) 0.02358(9) Uani 1 1 d . . .
O1 O 0.14110(8) 0.29139(7) 0.43900(14) 0.0349(3) Uani 1 1 d . . .
O2 O 0.11390(8) 0.42622(7) 0.44354(14) 0.0355(3) Uani 1 1 d . . .
C1 C 0.15517(8) 0.41846(8) 0.81946(17) 0.0201(3) Uani 1 1 d . . .
C2 C 0.16815(9) 0.49637(8) 0.81248(17) 0.0221(3) Uani 1 1 d . . .
H2 H 0.1943 0.5220 0.7328 0.027 Uiso 1 1 calc R . .
C3 C 0.13468(9) 0.52850(9) 0.94689(19) 0.0260(3) Uani 1 1 d . . .
H3 H 0.1349 0.5796 0.9726 0.031 Uiso 1 1 calc R . .
C4 C 0.10106(9) 0.47144(10) 1.03567(19) 0.0276(3) Uani 1 1 d . . .
H4 H 0.0751 0.4776 1.1312 0.033 Uiso 1 1 calc R . .
C5 C 0.11296(9) 0.40347(9) 0.95708(18) 0.0242(3) Uani 1 1 d . . .
H5 H 0.0958 0.3562 0.9902 0.029 Uiso 1 1 calc R . .
C6 C 0.32729(8) 0.50455(8) 1.13280(16) 0.0187(3) Uani 1 1 d . . .
C7 C 0.28587(9) 0.46273(9) 1.24684(17) 0.0231(3) Uani 1 1 d . . .
H7 H 0.2638 0.4822 1.3387 0.028 Uiso 1 1 calc R . .
C8 C 0.28369(10) 0.38735(9) 1.19863(19) 0.0274(3) Uani 1 1 d . . .
H8 H 0.2599 0.3478 1.2524 0.033 Uiso 1 1 calc R . .
C9 C 0.32343(9) 0.38165(8) 1.05576(19) 0.0264(3) Uani 1 1 d . . .
H9 H 0.3309 0.3375 0.9978 0.032 Uiso 1 1 calc R . .
C10 C 0.35017(9) 0.45324(8) 1.01423(17) 0.0214(3) Uani 1 1 d . . .
H10 H 0.3783 0.4651 0.9237 0.026 Uiso 1 1 calc R . .
C11 C 0.18224(9) 0.36178(8) 0.70745(18) 0.0235(3) Uani 1 1 d . . .
H11A H 0.1844 0.3131 0.7616 0.028 Uiso 1 1 calc R . .
H11B H 0.2389 0.3739 0.6827 0.028 Uiso 1 1 calc R . .
C12 C 0.44497(9) 0.61629(8) 1.23439(18) 0.0233(3) Uani 1 1 d . . .
C13 C 0.47441(14) 0.68803(11) 1.2475(4) 0.0652(8) Uani 1 1 d . . .
H13 H 0.4419 0.7271 1.1984 0.078 Uiso 1 1 calc R . .
C14 C 0.55082(14) 0.70354(13) 1.3316(4) 0.0697(8) Uani 1 1 d . . .
H14 H 0.5704 0.7530 1.3383 0.084 Uiso 1 1 calc R . .
C15 C 0.59840(10) 0.64783(11) 1.4052(2) 0.0388(4) Uani 1 1 d . . .
H15 H 0.6503 0.6586 1.4645 0.047 Uiso 1 1 calc R . .
C16 C 0.57020(9) 0.57664(11) 1.39206(19) 0.0315(4) Uani 1 1 d . . .
H16 H 0.6030 0.5378 1.4417 0.038 Uiso 1 1 calc R . .
C17 C 0.49371(9) 0.56063(9) 1.30642(18) 0.0243(3) Uani 1 1 d . . .
H17 H 0.4750 0.5109 1.2977 0.029 Uiso 1 1 calc R . .
C18 C 0.34768(9) 0.62693(8) 0.93058(17) 0.0198(3) Uani 1 1 d . . .
C19 C 0.28004(9) 0.66112(8) 0.84407(18) 0.0247(3) Uani 1 1 d . . .
H19 H 0.2339 0.6750 0.8979 0.030 Uiso 1 1 calc R . .
C20 C 0.27902(11) 0.67514(9) 0.68048(19) 0.0327(4) Uani 1 1 d . . .
H20 H 0.2322 0.6980 0.6228 0.039 Uiso 1 1 calc R . .
C21 C 0.34586(14) 0.65588(9) 0.6021(2) 0.0396(4) Uani 1 1 d . . .
H21 H 0.3447 0.6642 0.4896 0.047 Uiso 1 1 calc R . .
C22 C 0.41488(13) 0.62440(10) 0.6871(2) 0.0414(5) Uani 1 1 d . . .
H22 H 0.4617 0.6126 0.6332 0.050 Uiso 1 1 calc R . .
C23 C 0.41620(10) 0.60995(9) 0.8511(2) 0.0305(3) Uani 1 1 d . . .
H23 H 0.4639 0.5885 0.9089 0.037 Uiso 1 1 calc R . .
C24 C 0.01704(9) 0.33966(8) 0.58715(16) 0.0208(3) Uani 1 1 d . . .
C25 C 0.00085(9) 0.27204(8) 0.65559(18) 0.0245(3) Uani 1 1 d . . .
H25 H 0.0409 0.2337 0.6622 0.029 Uiso 1 1 calc R . .
C26 C -0.07490(10) 0.26142(9) 0.71422(19) 0.0296(3) Uani 1 1 d . . .
H26 H -0.0869 0.2155 0.7617 0.036 Uiso 1 1 calc R . .
C27 C -0.13298(10) 0.31767(10) 0.7036(2) 0.0332(4) Uani 1 1 d . . .
H27 H -0.1848 0.3101 0.7437 0.040 Uiso 1 1 calc R . .
C28 C -0.11619(11) 0.38436(10) 0.6354(3) 0.0390(4) Uani 1 1 d . . .
H28 H -0.1564 0.4226 0.6287 0.047 Uiso 1 1 calc R . .
C29 C -0.04068(10) 0.39616(9) 0.5763(2) 0.0322(4) Uani 1 1 d . . .
H29 H -0.0289 0.4422 0.5292 0.039 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
Fe C1 2.0257(14) . ?
Fe C7 2.0341(14) . ?
Fe C6 2.0441(13) . ?
Fe C8 2.0443(15) . ?
Fe C5 2.0444(14) . ?
Fe C2 2.0454(14) . ?
Fe C10 2.0456(14) . ?
Fe C9 2.0493(15) . ?
Fe C3 2.0571(15) . ?
Fe C4 2.0577(15) . ?
P C6 1.8120(15) . ?
P C12 1.8317(15) . ?
P C18 1.8340(14) . ?
S O2 1.4410(12) . ?
S O1 1.4461(12) . ?
S C24 1.7651(15) . ?
S C11 1.7842(15) . ?
C1 C5 1.428(2) . ?
C1 C2 1.429(2) . ?
C1 C11 1.488(2) . ?
C2 C3 1.425(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.4366(19) . ?
C6 C7 1.441(2) . ?
C7 C8 1.423(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.379(2) . ?
C12 C13 1.385(2) . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.393(2) . ?
C18 C19 1.393(2) . ?
C19 C20 1.388(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.385(2) . ?
C24 C25 1.389(2) . ?
C25 C26 1.388(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(3) . ?
C28 H28 0.9500 . ?
C29 H29 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
C1 Fe C7 165.86(6) . . ?
C1 Fe C6 150.68(6) . . ?
C7 Fe C6 41.37(6) . . ?
C1 Fe C8 126.93(6) . . ?
C7 Fe C8 40.83(6) . . ?
C6 Fe C8 69.24(6) . . ?
C1 Fe C5 41.08(6) . . ?
C7 Fe C5 127.83(6) . . ?
C6 Fe C5 167.83(6) . . ?
C8 Fe C5 105.78(6) . . ?
C1 Fe C2 41.09(6) . . ?
C7 Fe C2 152.01(6) . . ?
C6 Fe C2 118.52(6) . . ?
C8 Fe C2 166.57(6) . . ?
C5 Fe C2 68.75(6) . . ?
C1 Fe C10 116.33(6) . . ?
C7 Fe C10 69.03(6) . . ?
C6 Fe C10 41.13(5) . . ?
C8 Fe C10 68.73(6) . . ?
C5 Fe C10 148.76(6) . . ?
C2 Fe C10 109.16(6) . . ?
C1 Fe C9 106.34(6) . . ?
C7 Fe C9 68.56(6) . . ?
C6 Fe C9 68.91(6) . . ?
C8 Fe C9 40.65(7) . . ?
C5 Fe C9 115.07(6) . . ?
C2 Fe C9 129.30(6) . . ?
C10 Fe C9 40.65(6) . . ?
C1 Fe C3 68.59(6) . . ?
C7 Fe C3 118.68(6) . . ?
C6 Fe C3 110.39(6) . . ?
C8 Fe C3 150.16(7) . . ?
C5 Fe C3 68.04(6) . . ?
C2 Fe C3 40.64(6) . . ?
C10 Fe C3 131.75(6) . . ?
C9 Fe C3 169.00(7) . . ?
C1 Fe C4 68.66(6) . . ?
C7 Fe C4 108.31(6) . . ?
C6 Fe C4 130.67(6) . . ?
C8 Fe C4 116.01(7) . . ?
C5 Fe C4 40.45(6) . . ?
C2 Fe C4 68.38(6) . . ?
C10 Fe C4 170.02(6) . . ?
C9 Fe C4 148.37(7) . . ?
C3 Fe C4 40.27(7) . . ?
C6 P C12 102.89(6) . . ?
C6 P C18 101.72(6) . . ?
C12 P C18 101.83(7) . . ?
O2 S O1 118.60(7) . . ?
O2 S C24 108.33(7) . . ?
O1 S C24 109.53(7) . . ?
O2 S C11 108.79(7) . . ?
O1 S C11 106.85(7) . . ?
C24 S C11 103.72(7) . . ?
C5 C1 C2 107.87(13) . . ?
C5 C1 C11 125.21(13) . . ?
C2 C1 C11 126.90(13) . . ?
C5 C1 Fe 70.16(8) . . ?
C2 C1 Fe 70.20(8) . . ?
C11 C1 Fe 123.93(10) . . ?
C3 C2 C1 107.48(13) . . ?
C3 C2 Fe 70.12(8) . . ?
C1 C2 Fe 68.72(8) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Fe C2 H2 126.5 . . ?
C4 C3 C2 108.50(13) . . ?
C4 C3 Fe 69.89(9) . . ?
C2 C3 Fe 69.24(8) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe C3 H3 126.7 . . ?
C3 C4 C5 108.11(13) . . ?
C3 C4 Fe 69.84(8) . . ?
C5 C4 Fe 69.27(8) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 126.5 . . ?
C4 C5 C1 108.04(13) . . ?
C4 C5 Fe 70.28(8) . . ?
C1 C5 Fe 68.76(8) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 126.5 . . ?
C10 C6 C7 106.92(13) . . ?
C10 C6 P 129.77(11) . . ?
C7 C6 P 123.19(11) . . ?
C10 C6 Fe 69.49(8) . . ?
C7 C6 Fe 68.94(8) . . ?
P C6 Fe 123.32(7) . . ?
C8 C7 C6 108.44(13) . . ?
C8 C7 Fe 69.97(8) . . ?
C6 C7 Fe 69.68(8) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe C7 H7 126.1 . . ?
C9 C8 C7 107.92(13) . . ?
C9 C8 Fe 69.86(8) . . ?
C7 C8 Fe 69.20(8) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe C8 H8 126.5 . . ?
C8 C9 C10 108.53(13) . . ?
C8 C9 Fe 69.49(9) . . ?
C10 C9 Fe 69.54(8) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe C9 H9 126.8 . . ?
C9 C10 C6 108.19(13) . . ?
C9 C10 Fe 69.81(8) . . ?
C6 C10 Fe 69.38(8) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 126.5 . . ?
C1 C11 S 112.97(10) . . ?
C1 C11 H11A 109.0 . . ?
S C11 H11A 109.0 . . ?
C1 C11 H11B 109.0 . . ?
S C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C17 C12 C13 118.30(15) . . ?
C17 C12 P 124.59(12) . . ?
C13 C12 P 116.72(13) . . ?
C12 C13 C14 120.85(19) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 120.43(19) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.23(16) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 120.57(16) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.60(15) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C23 C18 C19 118.58(14) . . ?
C23 C18 P 124.28(11) . . ?
C19 C18 P 117.10(11) . . ?
C20 C19 C18 121.01(15) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 119.87(16) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.01(16) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.39(16) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 120.05(16) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C29 C24 C25 121.39(14) . . ?
C29 C24 S 119.32(12) . . ?
C25 C24 S 119.19(11) . . ?
C26 C25 C24 118.89(14) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C27 C26 C25 120.05(15) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.48(16) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.37(16) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 118.83(15) . . ?
C24 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_za201
_database_code_depnum_ccdc_archive 'CCDC 1401238'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H27 Fe O2 P S'
_chemical_formula_sum            'C30 H27 Fe O2 P S'
_chemical_formula_weight         538.40

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_name_H-M_           'P -1'
_space_group_name_Hall           '-P 1'

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

_cell_length_a                   8.2576(5)
_cell_length_b                   12.8146(9)
_cell_length_c                   13.7867(9)
_cell_angle_alpha                110.459(2)
_cell_angle_beta                 102.564(3)
_cell_angle_gamma                99.109(2)
_cell_volume                     1289.58(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9393
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      27.66

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  0.822

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13745
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5908
_reflns_number_gt                5235
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0572P)²+0.6548P] 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         5908
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.31918(3) 0.37487(2) 0.094314(19) 0.01674(9) Uani 1 1 d . . .
S S 0.32557(6) 0.58340(4) 0.45456(3) 0.01747(11) Uani 1 1 d . . .
P P -0.11498(6) 0.24794(4) -0.03657(4) 0.02052(12) Uani 1 1 d . . .
O1 O 0.49486(17) 0.65363(12) 0.47759(11) 0.0267(3) Uani 1 1 d . . .
O2 O 0.2878(2) 0.54433(13) 0.53559(11) 0.0276(3) Uani 1 1 d . . .
C1 C 0.3377(2) 0.48483(15) 0.24741(14) 0.0178(3) Uani 1 1 d . . .
C2 C 0.5044(2) 0.48924(16) 0.23258(15) 0.0232(4) Uani 1 1 d . . .
H2 H 0.5968 0.4721 0.2736 0.028 Uiso 1 1 calc R . .
C3 C 0.5073(3) 0.52389(17) 0.14554(17) 0.0307(5) Uani 1 1 d . . .
H3 H 0.6023 0.5339 0.1183 0.037 Uiso 1 1 calc R . .
C4 C 0.3445(3) 0.54108(17) 0.10616(16) 0.0293(5) Uani 1 1 d . . .
H4 H 0.3114 0.5641 0.0479 0.035 Uiso 1 1 calc R . .
C5 C 0.2393(3) 0.51768(15) 0.16929(14) 0.0219(4) Uani 1 1 d . . .
H5 H 0.1240 0.5230 0.1609 0.026 Uiso 1 1 calc R . .
C6 C 0.1078(2) 0.24226(15) -0.00696(14) 0.0185(3) Uani 1 1 d . . .
C7 C 0.2058(2) 0.21075(15) 0.07271(15) 0.0194(4) Uani 1 1 d . . .
H7 H 0.1647 0.1887 0.1237 0.023 Uiso 1 1 calc R . .
C8 C 0.3746(3) 0.21786(16) 0.06295(16) 0.0247(4) Uani 1 1 d . . .
H8 H 0.4655 0.2017 0.1062 0.030 Uiso 1 1 calc R . .
C9 C 0.3834(3) 0.25351(17) -0.02321(16) 0.0276(4) Uani 1 1 d . . .
H9 H 0.4811 0.2648 -0.0478 0.033 Uiso 1 1 calc R . .
C10 C 0.2200(3) 0.26930(16) -0.06605(15) 0.0239(4) Uani 1 1 d . . .
H10 H 0.1904 0.2935 -0.1238 0.029 Uiso 1 1 calc R . .
C11 C 0.2845(2) 0.45682(15) 0.33379(14) 0.0172(3) Uani 1 1 d . . .
H11A H 0.3476 0.4029 0.3509 0.021 Uiso 1 1 calc R . .
H11B H 0.1604 0.4179 0.3069 0.021 Uiso 1 1 calc R . .
C12 C -0.2127(2) 0.11461(16) -0.15867(14) 0.0197(4) Uani 1 1 d . . .
C13 C -0.1345(3) 0.02389(17) -0.18912(16) 0.0265(4) Uani 1 1 d . . .
H13 H -0.0277 0.0278 -0.1432 0.032 Uiso 1 1 calc R . .
C14 C -0.2120(3) -0.07182(18) -0.28597(17) 0.0315(5) Uani 1 1 d . . .
H14 H -0.1582 -0.1332 -0.3057 0.038 Uiso 1 1 calc R . .
C15 C -0.3672(3) -0.07798(18) -0.35373(17) 0.0335(5) Uani 1 1 d . . .
H15 H -0.4197 -0.1434 -0.4200 0.040 Uiso 1 1 calc R . .
C16 C -0.4459(3) 0.0109(2) -0.32512(17) 0.0314(5) Uani 1 1 d . . .
H16 H -0.5528 0.0061 -0.3715 0.038 Uiso 1 1 calc R . .
C17 C -0.3689(2) 0.10778(18) -0.22818(15) 0.0246(4) Uani 1 1 d . . .
H17 H -0.4227 0.1692 -0.2094 0.030 Uiso 1 1 calc R . .
C18 C -0.1750(2) 0.21001(17) 0.06968(15) 0.0209(4) Uani 1 1 d . . .
C19 C -0.2317(3) 0.09780(18) 0.06116(17) 0.0275(4) Uani 1 1 d . . .
H19 H -0.2460 0.0345 -0.0046 0.033 Uiso 1 1 calc R . .
C20 C -0.2674(3) 0.0777(2) 0.14791(18) 0.0333(5) Uani 1 1 d . . .
H20 H -0.3069 0.0009 0.1410 0.040 Uiso 1 1 calc R . .
C21 C -0.2456(3) 0.1696(2) 0.24491(18) 0.0349(5) Uani 1 1 d . . .
H21 H -0.2673 0.1557 0.3048 0.042 Uiso 1 1 calc R . .
C22 C -0.1921(3) 0.2814(2) 0.25383(16) 0.0315(5) Uani 1 1 d . . .
H22 H -0.1779 0.3444 0.3198 0.038 Uiso 1 1 calc R . .
C23 C -0.1592(2) 0.30139(18) 0.16651(16) 0.0251(4) Uani 1 1 d . . .
H23 H -0.1255 0.3784 0.1726 0.030 Uiso 1 1 calc R . .
C24 C 0.1739(2) 0.65992(15) 0.42566(14) 0.0178(3) Uani 1 1 d . . .
C25 C 0.2181(3) 0.74898(17) 0.39328(16) 0.0239(4) Uani 1 1 d . . .
H25 H 0.3276 0.7670 0.3831 0.029 Uiso 1 1 calc R . .
C26 C 0.0996(3) 0.81141(19) 0.37598(17) 0.0291(4) Uani 1 1 d . . .
H26 H 0.1294 0.8728 0.3543 0.035 Uiso 1 1 calc R . .
C27 C -0.0626(3) 0.78551(18) 0.38987(16) 0.0273(4) Uani 1 1 d . . .
C28 C -0.1043(3) 0.69468(18) 0.42152(17) 0.0270(4) Uani 1 1 d . . .
H28 H -0.2140 0.6757 0.4311 0.032 Uiso 1 1 calc R . .
C29 C 0.0132(2) 0.63199(17) 0.43908(16) 0.0231(4) Uani 1 1 d . . .
H29 H -0.0162 0.5702 0.4602 0.028 Uiso 1 1 calc R . .
C30 C -0.1899(3) 0.8543(2) 0.3725(2) 0.0433(6) Uani 1 1 d . . .
H30A H -0.3056 0.8026 0.3376 0.065 Uiso 1 1 calc R . .
H30B H -0.1611 0.8928 0.3261 0.065 Uiso 1 1 calc R . .
H30C H -0.1858 0.9121 0.4426 0.065 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
Fe C10 2.0395(18) . ?
Fe C1 2.0435(17) . ?
Fe C2 2.0470(19) . ?
Fe C9 2.0491(18) . ?
Fe C3 2.0492(19) . ?
Fe C7 2.0507(18) . ?
Fe C4 2.051(2) . ?
Fe C5 2.0514(18) . ?
Fe C8 2.0529(19) . ?
Fe C6 2.0555(18) . ?
S O1 1.4401(14) . ?
S O2 1.4454(14) . ?
S C24 1.7701(19) . ?
S C11 1.7917(17) . ?
P C6 1.8149(19) . ?
P C18 1.8343(19) . ?
P C12 1.8346(18) . ?
C1 C5 1.429(3) . ?
C1 C2 1.430(3) . ?
C1 C11 1.489(2) . ?
C2 C3 1.421(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.432(3) . ?
C6 C10 1.437(2) . ?
C7 C8 1.420(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.399(3) . ?
C12 C13 1.399(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.395(3) . ?
C18 C23 1.398(3) . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.388(2) . ?
C24 C25 1.389(3) . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(3) . ?
C27 C30 1.507(3) . ?
C28 C29 1.388(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C10 Fe C1 161.24(8) . . ?
C10 Fe C2 156.30(8) . . ?
C1 Fe C2 40.93(7) . . ?
C10 Fe C9 40.82(9) . . ?
C1 Fe C9 157.01(9) . . ?
C2 Fe C9 120.32(8) . . ?
C10 Fe C3 121.02(8) . . ?
C1 Fe C3 68.53(7) . . ?
C2 Fe C3 40.60(8) . . ?
C9 Fe C3 105.70(8) . . ?
C10 Fe C7 68.58(8) . . ?
C1 Fe C7 108.61(7) . . ?
C2 Fe C7 123.45(8) . . ?
C9 Fe C7 68.28(7) . . ?
C3 Fe C7 158.79(9) . . ?
C10 Fe C4 107.24(8) . . ?
C1 Fe C4 68.65(7) . . ?
C2 Fe C4 68.42(9) . . ?
C9 Fe C4 122.26(8) . . ?
C3 Fe C4 40.46(10) . . ?
C7 Fe C4 159.88(9) . . ?
C10 Fe C5 124.27(8) . . ?
C1 Fe C5 40.84(7) . . ?
C2 Fe C5 68.57(8) . . ?
C9 Fe C5 159.61(8) . . ?
C3 Fe C5 68.22(8) . . ?
C7 Fe C5 124.29(7) . . ?
C4 Fe C5 40.65(7) . . ?
C10 Fe C8 68.64(8) . . ?
C1 Fe C8 122.10(8) . . ?
C2 Fe C8 106.25(8) . . ?
C9 Fe C8 40.66(8) . . ?
C3 Fe C8 121.84(9) . . ?
C7 Fe C8 40.50(7) . . ?
C4 Fe C8 158.13(9) . . ?
C5 Fe C8 159.12(8) . . ?
C10 Fe C6 41.10(7) . . ?
C1 Fe C6 124.67(7) . . ?
C2 Fe C6 160.63(7) . . ?
C9 Fe C6 68.89(7) . . ?
C3 Fe C6 158.00(8) . . ?
C7 Fe C6 40.83(7) . . ?
C4 Fe C6 123.15(9) . . ?
C5 Fe C6 109.03(8) . . ?
C8 Fe C6 68.77(8) . . ?
O1 S O2 118.42(9) . . ?
O1 S C24 108.50(9) . . ?
O2 S C24 107.56(8) . . ?
O1 S C11 108.58(8) . . ?
O2 S C11 106.55(8) . . ?
C24 S C11 106.66(8) . . ?
C6 P C18 100.01(8) . . ?
C6 P C12 100.60(8) . . ?
C18 P C12 103.18(8) . . ?
C5 C1 C2 107.69(16) . . ?
C5 C1 C11 127.53(17) . . ?
C2 C1 C11 124.70(17) . . ?
C5 C1 Fe 69.87(10) . . ?
C2 C1 Fe 69.66(10) . . ?
C11 C1 Fe 128.35(12) . . ?
C3 C2 C1 107.83(18) . . ?
C3 C2 Fe 69.79(11) . . ?
C1 C2 Fe 69.40(10) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe C2 H2 126.3 . . ?
C4 C3 C2 108.50(18) . . ?
C4 C3 Fe 69.85(12) . . ?
C2 C3 Fe 69.62(11) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe C3 H3 126.4 . . ?
C3 C4 C5 107.97(18) . . ?
C3 C4 Fe 69.69(12) . . ?
C5 C4 Fe 69.68(11) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe C4 H4 126.2 . . ?
C4 C5 C1 108.01(18) . . ?
C4 C5 Fe 69.67(11) . . ?
C1 C5 Fe 69.28(10) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe C5 H5 126.6 . . ?
C7 C6 C10 106.83(16) . . ?
C7 C6 P 129.91(13) . . ?
C10 C6 P 123.26(15) . . ?
C7 C6 Fe 69.41(10) . . ?
C10 C6 Fe 68.85(10) . . ?
P C6 Fe 127.32(9) . . ?
C8 C7 C6 108.85(16) . . ?
C8 C7 Fe 69.83(11) . . ?
C6 C7 Fe 69.77(10) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
Fe C7 H7 126.4 . . ?
C7 C8 C9 107.91(18) . . ?
C7 C8 Fe 69.67(11) . . ?
C9 C8 Fe 69.53(11) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe C8 H8 126.3 . . ?
C8 C9 C10 108.06(17) . . ?
C8 C9 Fe 69.81(11) . . ?
C10 C9 Fe 69.23(10) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 126.6 . . ?
C9 C10 C6 108.35(17) . . ?
C9 C10 Fe 69.95(11) . . ?
C6 C10 Fe 70.05(10) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 125.8 . . ?
C1 C11 S 111.75(12) . . ?
C1 C11 H11A 109.3 . . ?
S C11 H11A 109.3 . . ?
C1 C11 H11B 109.3 . . ?
S C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C17 C12 C13 118.77(17) . . ?
C17 C12 P 117.34(15) . . ?
C13 C12 P 123.75(15) . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.08(19) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.19(19) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C19 C18 C23 118.39(18) . . ?
C19 C18 P 124.87(14) . . ?
C23 C18 P 116.73(15) . . ?
C20 C19 C18 120.62(18) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.7(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.00(19) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.99(19) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C29 C24 C25 120.82(17) . . ?
C29 C24 S 119.09(14) . . ?
C25 C24 S 120.06(14) . . ?
C24 C25 C26 119.02(18) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 121.20(19) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 118.57(18) . . ?
C26 C27 C30 121.1(2) . . ?
C28 C27 C30 120.3(2) . . ?
C29 C28 C27 120.62(18) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C24 C29 C28 119.76(18) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_za217c
_database_code_depnum_ccdc_archive 'CCDC 1401239'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H34 Fe P2'
_chemical_formula_sum            'C40 H34 Fe P2'
_chemical_formula_weight         632.46

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'
P P 0.1023 0.0942 '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      triclinic
_space_group_name_H-M            'P -1'
_space_group_name_Hall           '-P 1'

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

_cell_length_a                   9.9555(3)
_cell_length_b                   11.1437(3)
_cell_length_c                   15.0607(4)
_cell_angle_alpha                71.4390(10)
_cell_angle_beta                 80.3745(10)
_cell_angle_gamma                86.0975(11)
_cell_volume                     1561.45(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.7826
_exptl_absorpt_correction_T_max  0.8278

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23640
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7169
_reflns_number_gt                6067
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0615P)²+0.6340P] 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         7169
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.55779(3) 0.34294(2) 0.218374(18) 0.02253(9) Uani 1 1 d . . .
P1 P 0.88457(5) 0.44410(4) 0.13490(3) 0.02532(12) Uani 1 1 d . . .
P2 P 0.57605(4) -0.10318(4) 0.32322(3) 0.01933(11) Uani 1 1 d . . .
C1 C 0.55485(19) 0.15495(16) 0.23666(13) 0.0234(4) Uani 1 1 d . . .
C2 C 0.6118(2) 0.22104(17) 0.14107(13) 0.0271(4) Uani 1 1 d . . .
H2 H 0.7002 0.2075 0.1103 0.032 Uiso 1 1 calc R . .
C3 C 0.5128(2) 0.31079(19) 0.10001(15) 0.0337(5) Uani 1 1 d . . .
H3 H 0.5243 0.3684 0.0374 0.040 Uiso 1 1 calc R . .
C4 C 0.3947(2) 0.29908(19) 0.16854(16) 0.0345(5) Uani 1 1 d . . .
H4 H 0.3128 0.3473 0.1599 0.041 Uiso 1 1 calc R . .
C5 C 0.41941(19) 0.20276(17) 0.25271(15) 0.0287(4) Uani 1 1 d . . .
H5 H 0.3566 0.1750 0.3098 0.034 Uiso 1 1 calc R . .
C6 C 0.72573(19) 0.44137(17) 0.21419(14) 0.0253(4) Uani 1 1 d . . .
C7 C 0.6138(2) 0.52561(18) 0.18571(16) 0.0327(4) Uani 1 1 d . . .
H7 H 0.6141 0.5891 0.1260 0.039 Uiso 1 1 calc R . .
C8 C 0.5035(2) 0.4986(2) 0.26094(18) 0.0381(5) Uani 1 1 d . . .
H8 H 0.4172 0.5406 0.2606 0.046 Uiso 1 1 calc R . .
C9 C 0.5436(2) 0.3982(2) 0.33681(16) 0.0366(5) Uani 1 1 d . . .
H9 H 0.4889 0.3609 0.3963 0.044 Uiso 1 1 calc R . .
C10 C 0.6797(2) 0.36269(18) 0.30890(14) 0.0281(4) Uani 1 1 d . . .
H10 H 0.7317 0.2976 0.3467 0.034 Uiso 1 1 calc R . .
C11 C 0.62773(18) 0.05666(16) 0.30696(13) 0.0226(4) Uani 1 1 d . . .
H11A H 0.6090 0.0732 0.3687 0.027 Uiso 1 1 calc R . .
H11B H 0.7271 0.0637 0.2849 0.027 Uiso 1 1 calc R . .
C12 C 0.99084(19) 0.54288(17) 0.17167(13) 0.0244(4) Uani 1 1 d . . .
C13 C 1.1162(2) 0.5806(2) 0.11492(14) 0.0328(4) Uani 1 1 d . . .
H13 H 1.1463 0.5498 0.0628 0.039 Uiso 1 1 calc R . .
C14 C 1.1968(2) 0.6631(2) 0.13443(16) 0.0424(5) Uani 1 1 d . . .
H14 H 1.2820 0.6884 0.0956 0.051 Uiso 1 1 calc R . .
C15 C 1.1538(2) 0.7082(2) 0.20973(16) 0.0388(5) Uani 1 1 d . . .
H15 H 1.2084 0.7662 0.2220 0.047 Uiso 1 1 calc R . .
C16 C 1.0320(2) 0.6695(2) 0.26720(16) 0.0363(5) Uani 1 1 d . . .
H16 H 1.0036 0.6991 0.3201 0.044 Uiso 1 1 calc R . .
C17 C 0.9505(2) 0.58737(19) 0.24825(15) 0.0321(4) Uani 1 1 d . . .
H17 H 0.8663 0.5614 0.2882 0.039 Uiso 1 1 calc R . .
C18 C 0.95975(18) 0.28617(17) 0.18483(13) 0.0252(4) Uani 1 1 d . . .
C19 C 0.9772(2) 0.20470(19) 0.13071(14) 0.0324(4) Uani 1 1 d . . .
H19 H 0.9510 0.2318 0.0695 0.039 Uiso 1 1 calc R . .
C20 C 1.0325(2) 0.0836(2) 0.16489(16) 0.0395(5) Uani 1 1 d . . .
H20 H 1.0423 0.0282 0.1275 0.047 Uiso 1 1 calc R . .
C21 C 1.0733(2) 0.0440(2) 0.25350(16) 0.0387(5) Uani 1 1 d . . .
H21 H 1.1113 -0.0384 0.2770 0.046 Uiso 1 1 calc R . .
C22 C 1.0585(2) 0.1250(2) 0.30739(15) 0.0352(5) Uani 1 1 d . . .
H22 H 1.0868 0.0982 0.3680 0.042 Uiso 1 1 calc R . .
C23 C 1.0025(2) 0.24530(19) 0.27362(14) 0.0310(4) Uani 1 1 d . . .
H23 H 0.9932 0.3004 0.3112 0.037 Uiso 1 1 calc R . .
C31 C 0.40797(18) -0.12568(17) 0.37493(13) 0.0231(4) Uani 1 1 d . . .
C32 C 0.33974(19) -0.06409(17) 0.43985(13) 0.0262(4) Uani 1 1 d . . .
H32 H 0.3726 0.0054 0.4532 0.031 Uiso 1 1 calc R . .
C33 C 0.2171(2) -0.12403(18) 0.47985(13) 0.0299(4) Uani 1 1 d . . .
H33 H 0.1497 -0.1014 0.5246 0.036 Uiso 1 1 calc R . .
C34 C 0.2086(2) -0.22412(18) 0.44321(14) 0.0310(4) Uani 1 1 d . . .
H34 H 0.1347 -0.2806 0.4593 0.037 Uiso 1 1 calc R . .
C35 C 0.32556(19) -0.22678(17) 0.37987(14) 0.0279(4) Uani 1 1 d . . .
H35 H 0.3468 -0.2859 0.3458 0.034 Uiso 1 1 calc R . .
C36 C 0.61025(19) -0.12745(16) 0.20886(12) 0.0222(4) Uani 1 1 d . . .
C37 C 0.5063(2) -0.12114(17) 0.15598(13) 0.0291(4) Uani 1 1 d . . .
H37 H 0.4146 -0.1064 0.1806 0.035 Uiso 1 1 calc R . .
C38 C 0.5383(2) -0.13671(19) 0.06677(14) 0.0358(5) Uani 1 1 d . . .
H38 H 0.4675 -0.1347 0.0311 0.043 Uiso 1 1 calc R . .
C39 C 0.6710(3) -0.15494(19) 0.02955(14) 0.0388(5) Uani 1 1 d . . .
H39 H 0.6918 -0.1638 -0.0320 0.047 Uiso 1 1 calc R . .
C40 C 0.7743(2) -0.1603(2) 0.08191(15) 0.0399(5) Uani 1 1 d . . .
H40 H 0.8661 -0.1732 0.0564 0.048 Uiso 1 1 calc R . .
C41 C 0.7440(2) -0.14687(19) 0.17146(13) 0.0309(4) Uani 1 1 d . . .
H41 H 0.8150 -0.1510 0.2074 0.037 Uiso 1 1 calc R . .
C42 C 0.68619(18) -0.21360(17) 0.39596(12) 0.0224(4) Uani 1 1 d . . .
C43 C 0.6671(2) -0.34240(18) 0.41217(14) 0.0290(4) Uani 1 1 d . . .
H43 H 0.6065 -0.3680 0.3793 0.035 Uiso 1 1 calc R . .
C44 C 0.7359(2) -0.4328(2) 0.47579(15) 0.0371(5) Uani 1 1 d . . .
H44 H 0.7232 -0.5203 0.4862 0.044 Uiso 1 1 calc R . .
C45 C 0.8235(2) -0.3952(2) 0.52431(15) 0.0418(5) Uani 1 1 d . . .
H45 H 0.8699 -0.4571 0.5687 0.050 Uiso 1 1 calc R . .
C46 C 0.8432(2) -0.2690(2) 0.50841(15) 0.0393(5) Uani 1 1 d . . .
H46 H 0.9037 -0.2440 0.5416 0.047 Uiso 1 1 calc R . .
C47 C 0.77508(19) -0.17684(19) 0.44380(14) 0.0296(4) Uani 1 1 d . . .
H47 H 0.7896 -0.0896 0.4327 0.036 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
Fe C1 2.0257(17) . ?
Fe C7 2.0305(19) . ?
Fe C5 2.0361(18) . ?
Fe C10 2.0401(18) . ?
Fe C6 2.0428(18) . ?
Fe C8 2.043(2) . ?
Fe C9 2.045(2) . ?
Fe C4 2.0460(19) . ?
Fe C2 2.0465(18) . ?
Fe C3 2.0498(19) . ?
P1 C6 1.811(2) . ?
P1 C12 1.8385(18) . ?
P1 C18 1.8410(18) . ?
P2 C31 1.7223(18) . ?
P2 C36 1.8010(18) . ?
P2 C42 1.8100(17) . ?
P2 C11 1.8172(17) . ?
C1 C5 1.427(3) . ?
C1 C2 1.430(3) . ?
C1 C11 1.503(2) . ?
C2 C3 1.425(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.433(3) . ?
C6 C7 1.438(3) . ?
C7 C8 1.412(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.385(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 C23 1.398(3) . ?
C19 C20 1.393(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C31 C35 1.414(3) . ?
C31 C32 1.425(3) . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.406(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.387(3) . ?
C36 C37 1.393(3) . ?
C37 C38 1.391(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.386(3) . ?
C42 C43 1.398(3) . ?
C43 C44 1.383(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.372(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.397(3) . ?
C46 H46 0.9500 . ?
C47 H47 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
C1 Fe C7 164.60(8) . . ?
C1 Fe C5 41.13(7) . . ?
C7 Fe C5 153.87(8) . . ?
C1 Fe C10 105.95(7) . . ?
C7 Fe C10 68.65(8) . . ?
C5 Fe C10 123.82(8) . . ?
C1 Fe C6 125.27(7) . . ?
C7 Fe C6 41.34(8) . . ?
C5 Fe C6 162.15(8) . . ?
C10 Fe C6 41.09(8) . . ?
C1 Fe C8 152.47(9) . . ?
C7 Fe C8 40.54(9) . . ?
C5 Fe C8 118.20(9) . . ?
C10 Fe C8 68.33(8) . . ?
C6 Fe C8 69.09(8) . . ?
C1 Fe C9 117.70(8) . . ?
C7 Fe C9 68.26(9) . . ?
C5 Fe C9 105.26(9) . . ?
C10 Fe C9 40.63(8) . . ?
C6 Fe C9 69.00(8) . . ?
C8 Fe C9 40.41(9) . . ?
C1 Fe C4 69.02(8) . . ?
C7 Fe C4 120.70(8) . . ?
C5 Fe C4 40.76(8) . . ?
C10 Fe C4 161.28(9) . . ?
C6 Fe C4 156.22(8) . . ?
C8 Fe C4 107.33(8) . . ?
C9 Fe C4 124.41(9) . . ?
C1 Fe C2 41.12(7) . . ?
C7 Fe C2 128.10(8) . . ?
C5 Fe C2 68.62(8) . . ?
C10 Fe C2 120.56(8) . . ?
C6 Fe C2 108.73(8) . . ?
C8 Fe C2 164.86(9) . . ?
C9 Fe C2 154.08(8) . . ?
C4 Fe C2 68.26(8) . . ?
C1 Fe C3 69.08(8) . . ?
C7 Fe C3 109.75(8) . . ?
C5 Fe C3 68.42(8) . . ?
C10 Fe C3 156.44(9) . . ?
C6 Fe C3 121.89(8) . . ?
C8 Fe C3 126.75(9) . . ?
C9 Fe C3 162.41(9) . . ?
C4 Fe C3 40.33(9) . . ?
C2 Fe C3 40.70(8) . . ?
C6 P1 C12 101.92(8) . . ?
C6 P1 C18 103.35(8) . . ?
C12 P1 C18 100.97(8) . . ?
C31 P2 C36 113.19(9) . . ?
C31 P2 C42 110.82(8) . . ?
C36 P2 C42 106.07(8) . . ?
C31 P2 C11 110.84(9) . . ?
C36 P2 C11 107.25(8) . . ?
C42 P2 C11 108.43(8) . . ?
C5 C1 C2 107.31(16) . . ?
C5 C1 C11 127.11(17) . . ?
C2 C1 C11 125.55(17) . . ?
C5 C1 Fe 69.83(10) . . ?
C2 C1 Fe 70.22(10) . . ?
C11 C1 Fe 123.72(12) . . ?
C3 C2 C1 108.08(18) . . ?
C3 C2 Fe 69.77(11) . . ?
C1 C2 Fe 68.66(10) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 127.2 . . ?
C4 C3 C2 108.08(18) . . ?
C4 C3 Fe 69.69(12) . . ?
C2 C3 Fe 69.52(11) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe C3 H3 126.4 . . ?
C3 C4 C5 108.33(18) . . ?
C3 C4 Fe 69.98(11) . . ?
C5 C4 Fe 69.24(11) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe C4 H4 126.5 . . ?
C4 C5 C1 108.18(18) . . ?
C4 C5 Fe 69.99(11) . . ?
C1 C5 Fe 69.04(10) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe C5 H5 126.6 . . ?
C10 C6 C7 106.19(17) . . ?
C10 C6 P1 131.93(15) . . ?
C7 C6 P1 121.85(15) . . ?
C10 C6 Fe 69.35(10) . . ?
C7 C6 Fe 68.87(10) . . ?
P1 C6 Fe 124.69(10) . . ?
C8 C7 C6 108.82(19) . . ?
C8 C7 Fe 70.21(11) . . ?
C6 C7 Fe 69.79(10) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
Fe C7 H7 126.0 . . ?
C7 C8 C9 108.17(18) . . ?
C7 C8 Fe 69.24(11) . . ?
C9 C8 Fe 69.88(11) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe C8 H8 126.5 . . ?
C8 C9 C10 108.21(19) . . ?
C8 C9 Fe 69.71(12) . . ?
C10 C9 Fe 69.49(11) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 126.5 . . ?
C9 C10 C6 108.62(18) . . ?
C9 C10 Fe 69.89(11) . . ?
C6 C10 Fe 69.56(10) . . ?
C9 C10 H10 125.7 . . ?
C6 C10 H10 125.7 . . ?
Fe C10 H10 126.4 . . ?
C1 C11 P2 112.40(12) . . ?
C1 C11 H11A 109.1 . . ?
P2 C11 H11A 109.1 . . ?
C1 C11 H11B 109.1 . . ?
P2 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C17 C12 C13 118.71(17) . . ?
C17 C12 P1 123.99(15) . . ?
C13 C12 P1 117.18(14) . . ?
C14 C13 C12 120.18(19) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.62(19) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C23 118.42(18) . . ?
C19 C18 P1 118.22(14) . . ?
C23 C18 P1 123.34(15) . . ?
C18 C19 C20 120.92(19) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 119.67(19) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 120.63(19) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C35 C31 C32 107.51(16) . . ?
C35 C31 P2 126.32(14) . . ?
C32 C31 P2 124.49(14) . . ?
C33 C32 C31 107.43(17) . . ?
C33 C32 H32 126.3 . . ?
C31 C32 H32 126.3 . . ?
C32 C33 C34 108.60(18) . . ?
C32 C33 H33 125.7 . . ?
C34 C33 H33 125.7 . . ?
C35 C34 C33 108.71(17) . . ?
C35 C34 H34 125.6 . . ?
C33 C34 H34 125.6 . . ?
C34 C35 C31 107.70(17) . . ?
C34 C35 H35 126.2 . . ?
C31 C35 H35 126.2 . . ?
C41 C36 C37 119.80(17) . . ?
C41 C36 P2 118.82(14) . . ?
C37 C36 P2 121.31(15) . . ?
C38 C37 C36 119.25(19) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C39 C38 C37 120.82(19) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.85(19) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C36 120.24(19) . . ?
C40 C41 H41 119.9 . . ?
C36 C41 H41 119.9 . . ?
C47 C42 C43 119.57(17) . . ?
C47 C42 P2 123.02(14) . . ?
C43 C42 P2 116.97(14) . . ?
C44 C43 C42 120.38(19) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.7(2) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C46 C45 C44 120.24(19) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 120.6(2) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C42 C47 C46 119.55(19) . . ?
C42 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_zabr
_database_code_depnum_ccdc_archive 'CCDC 1401240'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H27 Br3 Fe Na O3 P S Zn'
_chemical_formula_sum            'C25 H27 Br3 Fe Na O3 P S Zn'
_chemical_formula_weight         822.44

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_name_H-M            'P -1'
_space_group_name_Hall           '-P 1'

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

_cell_length_a                   8.7397(2)
_cell_length_b                   9.2716(2)
_cell_length_c                   18.1021(5)
_cell_angle_alpha                91.2641(10)
_cell_angle_beta                 100.0750(11)
_cell_angle_gamma                95.0881(11)
_cell_volume                     1437.46(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9481
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.41


_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    5.678
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_T_max  0.504

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21875
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6597
_reflns_number_gt                5423
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0304P)²+1.1094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6597
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na Na 0.71778(13) 0.06116(13) 0.03956(6) 0.0276(3) Uani 1 1 d . . .
Zn Zn 0.68114(4) 0.15177(3) 0.237027(17) 0.01817(8) Uani 1 1 d . . .
Br1 Br 0.44200(3) 0.02879(3) 0.259994(17) 0.02427(8) Uani 1 1 d . . .
Br2 Br 0.85532(3) -0.01251(3) 0.201852(17) 0.02638(8) Uani 1 1 d . . .
Br3 Br 0.59379(3) 0.29123(3) 0.126523(15) 0.02302(8) Uani 1 1 d . . .
Fe Fe 1.13772(4) 0.45624(4) 0.27397(2) 0.01497(9) Uani 1 1 d . . .
S S 1.09883(8) 0.24188(8) 0.03442(4) 0.02253(16) Uani 1 1 d . . .
P P 0.81704(8) 0.29739(7) 0.34606(4) 0.01458(14) Uani 1 1 d . . .
O1 O 0.9313(2) 0.2444(2) 0.01568(11) 0.0302(5) Uani 1 1 d . . .
O2 O 1.1644(3) 0.1175(2) 0.00828(12) 0.0347(5) Uani 1 1 d . . .
C1 C 1.1381(3) 0.4058(3) 0.16466(14) 0.0162(6) Uani 1 1 d . . .
C2 C 1.2656(3) 0.5110(3) 0.19328(15) 0.0213(6) Uani 1 1 d . . .
H2 H 1.3731 0.4996 0.1950 0.026 Uiso 1 1 calc R . .
C3 C 1.2034(4) 0.6350(3) 0.21855(16) 0.0255(7) Uani 1 1 d . . .
H3 H 1.2622 0.7212 0.2406 0.031 Uiso 1 1 calc R . .
C4 C 1.0389(3) 0.6088(3) 0.20545(16) 0.0241(6) Uani 1 1 d . . .
H4 H 0.9681 0.6745 0.2170 0.029 Uiso 1 1 calc R . .
C5 C 0.9972(3) 0.4667(3) 0.17187(14) 0.0193(6) Uani 1 1 d . . .
H5 H 0.8943 0.4211 0.1571 0.023 Uiso 1 1 calc R . .
C6 C 1.0205(3) 0.3534(3) 0.34872(14) 0.0153(5) Uani 1 1 d . . .
C7 C 1.1362(3) 0.2674(3) 0.32922(14) 0.0188(6) Uani 1 1 d . . .
H7 H 1.1178 0.1724 0.3068 0.023 Uiso 1 1 calc R . .
C8 C 1.2834(3) 0.3490(3) 0.34924(15) 0.0241(7) Uani 1 1 d . . .
H8 H 1.3809 0.3176 0.3426 0.029 Uiso 1 1 calc R . .
C9 C 1.2611(3) 0.4839(3) 0.38055(15) 0.0246(7) Uani 1 1 d . . .
H9 H 1.3410 0.5591 0.3985 0.030 Uiso 1 1 calc R . .
C10 C 1.0990(3) 0.4891(3) 0.38088(14) 0.0194(6) Uani 1 1 d . . .
H10 H 1.0514 0.5677 0.3990 0.023 Uiso 1 1 calc R . .
C11 C 1.1553(3) 0.2579(3) 0.13379(14) 0.0186(6) Uani 1 1 d . . .
H11A H 1.0904 0.1851 0.1569 0.022 Uiso 1 1 calc R . .
H11B H 1.2655 0.2368 0.1477 0.022 Uiso 1 1 calc R . .
C12 C 0.8171(3) 0.2111(3) 0.43598(14) 0.0173(6) Uani 1 1 d . . .
C13 C 0.9559(3) 0.2000(3) 0.48609(15) 0.0225(6) Uani 1 1 d . . .
H13 H 1.0528 0.2313 0.4720 0.027 Uiso 1 1 calc R . .
C14 C 0.9535(4) 0.1436(3) 0.55643(16) 0.0302(7) Uani 1 1 d . . .
H14 H 1.0488 0.1352 0.5898 0.036 Uiso 1 1 calc R . .
C15 C 0.8144(4) 0.1002(3) 0.57769(17) 0.0321(8) Uani 1 1 d . . .
H15 H 0.8129 0.0638 0.6262 0.039 Uiso 1 1 calc R . .
C16 C 0.6760(4) 0.1094(4) 0.52834(18) 0.0357(8) Uani 1 1 d . . .
H16 H 0.5795 0.0790 0.5431 0.043 Uiso 1 1 calc R . .
C17 C 0.6771(4) 0.1631(3) 0.45703(17) 0.0294(7) Uani 1 1 d . . .
H17 H 0.5817 0.1667 0.4229 0.035 Uiso 1 1 calc R . .
C18 C 0.7333(3) 0.4678(3) 0.35785(14) 0.0152(5) Uani 1 1 d . . .
C19 C 0.7129(3) 0.5202(3) 0.42777(15) 0.0194(6) Uani 1 1 d . . .
H19 H 0.7365 0.4636 0.4707 0.023 Uiso 1 1 calc R . .
C20 C 0.6583(3) 0.6549(3) 0.43492(16) 0.0246(7) Uani 1 1 d . . .
H20 H 0.6434 0.6901 0.4826 0.029 Uiso 1 1 calc R . .
C21 C 0.6256(3) 0.7378(3) 0.37262(16) 0.0248(6) Uani 1 1 d . . .
H21 H 0.5893 0.8306 0.3776 0.030 Uiso 1 1 calc R . .
C22 C 0.6454(3) 0.6863(3) 0.30350(16) 0.0241(6) Uani 1 1 d . . .
H22 H 0.6227 0.7438 0.2608 0.029 Uiso 1 1 calc R . .
C23 C 0.6980(3) 0.5518(3) 0.29550(15) 0.0197(6) Uani 1 1 d . . .
H23 H 0.7101 0.5165 0.2474 0.024 Uiso 1 1 calc R . .
C24 C 1.1903(4) 0.3969(4) 0.00026(17) 0.0331(8) Uani 1 1 d . . .
H24A H 1.3031 0.4021 0.0185 0.050 Uiso 1 1 calc R . .
H24B H 1.1489 0.4836 0.0180 0.050 Uiso 1 1 calc R . .
H24C H 1.1697 0.3913 -0.0548 0.050 Uiso 1 1 calc R . .
O1S O 0.4690(2) -0.0845(2) 0.07165(12) 0.0316(5) Uani 1 1 d . . .
H1O H 0.4674 -0.0257 0.1149 0.038 Uiso 1 1 d R . .
C1S C 0.4827(5) -0.2315(4) 0.09004(19) 0.0443(9) Uani 1 1 d . . .
H1S1 H 0.3933 -0.2680 0.1125 0.066 Uiso 1 1 calc R . .
H1S2 H 0.5795 -0.2384 0.1259 0.066 Uiso 1 1 calc R . .
H1S3 H 0.4847 -0.2896 0.0444 0.066 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
Na O2 2.259(2) 2_755 ?
Na O1S 2.387(2) 2_655 ?
Na O1 2.512(3) . ?
Na O1S 2.616(2) . ?
Na Br3 3.0102(12) . ?
Na Br2 3.0888(12) . ?
Na Na 3.884(2) 2_655 ?
Zn Br1 2.3966(4) . ?
Zn Br2 2.3980(4) . ?
Zn P 2.4304(7) . ?
Zn Br3 2.4518(4) . ?
Fe C1 2.024(3) . ?
Fe C2 2.036(3) . ?
Fe C7 2.036(3) . ?
Fe C8 2.036(3) . ?
Fe C9 2.038(3) . ?
Fe C6 2.039(3) . ?
Fe C5 2.042(3) . ?
Fe C10 2.043(3) . ?
Fe C3 2.047(3) . ?
Fe C4 2.051(3) . ?
S O2 1.439(2) . ?
S O1 1.446(2) . ?
S C24 1.759(3) . ?
S C11 1.779(3) . ?
P C6 1.800(3) . ?
P C18 1.823(3) . ?
P C12 1.830(3) . ?
O2 Na 2.259(2) 2_755 ?
C1 C5 1.424(4) . ?
C1 C2 1.430(4) . ?
C1 C11 1.499(4) . ?
C2 C3 1.414(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.428(4) . ?
C6 C10 1.438(4) . ?
C7 C8 1.418(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.384(4) . ?
C12 C13 1.394(4) . ?
C13 C14 1.390(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.391(4) . ?
C18 C19 1.392(4) . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1S C1S 1.420(4) . ?
O1S Na 2.387(2) 2_655 ?
O1S H1O 0.9470 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 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
O2 Na O1S 95.42(8) 2_755 2_655 ?
O2 Na O1 90.23(9) 2_755 . ?
O1S Na O1 99.49(8) 2_655 . ?
O2 Na O1S 101.11(9) 2_755 . ?
O1S Na O1S 78.25(8) 2_655 . ?
O1 Na O1S 168.58(8) . . ?
O2 Na Br3 170.90(7) 2_755 . ?
O1S Na Br3 93.62(6) 2_655 . ?
O1 Na Br3 89.26(6) . . ?
O1S Na Br3 79.76(6) . . ?
O2 Na Br2 91.55(7) 2_755 . ?
O1S Na Br2 160.01(7) 2_655 . ?
O1 Na Br2 99.20(6) . . ?
O1S Na Br2 82.04(6) . . ?
Br3 Na Br2 79.57(3) . . ?
O2 Na Na 100.83(7) 2_755 2_655 ?
O1S Na Na 41.26(6) 2_655 2_655 ?
O1 Na Na 139.60(7) . 2_655 ?
O1S Na Na 36.99(5) . 2_655 ?
Br3 Na Na 85.36(4) . 2_655 ?
Br2 Na Na 118.96(5) . 2_655 ?
Br1 Zn Br2 112.329(16) . . ?
Br1 Zn P 111.75(2) . . ?
Br2 Zn P 108.35(2) . . ?
Br1 Zn Br3 102.642(15) . . ?
Br2 Zn Br3 107.185(16) . . ?
P Zn Br3 114.51(2) . . ?
Zn Br2 Na 84.62(2) . . ?
Zn Br3 Na 85.45(2) . . ?
C1 Fe C2 41.24(11) . . ?
C1 Fe C7 107.40(11) . . ?
C2 Fe C7 126.36(12) . . ?
C1 Fe C8 115.33(11) . . ?
C2 Fe C8 104.23(12) . . ?
C7 Fe C8 40.77(11) . . ?
C1 Fe C9 147.70(11) . . ?
C2 Fe C9 113.75(11) . . ?
C7 Fe C9 68.54(11) . . ?
C8 Fe C9 40.37(12) . . ?
C1 Fe C6 130.15(11) . . ?
C2 Fe C6 166.56(11) . . ?
C7 Fe C6 41.03(11) . . ?
C8 Fe C6 68.74(11) . . ?
C9 Fe C6 68.86(11) . . ?
C1 Fe C5 41.00(11) . . ?
C2 Fe C5 68.94(11) . . ?
C7 Fe C5 119.64(11) . . ?
C8 Fe C5 151.04(12) . . ?
C9 Fe C5 168.52(12) . . ?
C6 Fe C5 111.31(11) . . ?
C1 Fe C10 170.03(11) . . ?
C2 Fe C10 148.38(11) . . ?
C7 Fe C10 69.08(11) . . ?
C8 Fe C10 68.55(12) . . ?
C9 Fe C10 40.82(11) . . ?
C6 Fe C10 41.25(10) . . ?
C5 Fe C10 131.82(11) . . ?
C1 Fe C3 68.81(11) . . ?
C2 Fe C3 40.54(12) . . ?
C7 Fe C3 163.74(12) . . ?
C8 Fe C3 125.26(12) . . ?
C9 Fe C3 105.74(12) . . ?
C6 Fe C3 152.82(12) . . ?
C5 Fe C3 68.59(11) . . ?
C10 Fe C3 117.24(12) . . ?
C1 Fe C4 68.74(11) . . ?
C2 Fe C4 68.29(12) . . ?
C7 Fe C4 154.54(11) . . ?
C8 Fe C4 164.38(12) . . ?
C9 Fe C4 128.56(12) . . ?
C6 Fe C4 121.30(11) . . ?
C5 Fe C4 40.85(11) . . ?
C10 Fe C4 110.16(12) . . ?
C3 Fe C4 40.38(12) . . ?
O2 S O1 117.24(13) . . ?
O2 S C24 107.72(15) . . ?
O1 S C24 109.30(14) . . ?
O2 S C11 107.95(13) . . ?
O1 S C11 108.60(13) . . ?
C24 S C11 105.39(14) . . ?
C6 P C18 103.20(12) . . ?
C6 P C12 102.88(12) . . ?
C18 P C12 104.13(12) . . ?
C6 P Zn 117.11(9) . . ?
C18 P Zn 113.13(8) . . ?
C12 P Zn 114.81(9) . . ?
S O1 Na 129.60(13) . . ?
S O2 Na 173.86(16) . 2_755 ?
C5 C1 C2 107.9(2) . . ?
C5 C1 C11 127.6(2) . . ?
C2 C1 C11 124.5(2) . . ?
C5 C1 Fe 70.17(15) . . ?
C2 C1 Fe 69.83(15) . . ?
C11 C1 Fe 125.01(18) . . ?
C3 C2 C1 107.9(2) . . ?
C3 C2 Fe 70.15(16) . . ?
C1 C2 Fe 68.93(15) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 126.5 . . ?
C4 C3 C2 108.4(2) . . ?
C4 C3 Fe 69.96(16) . . ?
C2 C3 Fe 69.31(16) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe C3 H3 126.5 . . ?
C3 C4 C5 108.3(3) . . ?
C3 C4 Fe 69.66(16) . . ?
C5 C4 Fe 69.23(15) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 126.8 . . ?
C1 C5 C4 107.5(2) . . ?
C1 C5 Fe 68.83(14) . . ?
C4 C5 Fe 69.92(15) . . ?
C1 C5 H5 126.2 . . ?
C4 C5 H5 126.2 . . ?
Fe C5 H5 126.6 . . ?
C7 C6 C10 107.6(2) . . ?
C7 C6 P 127.1(2) . . ?
C10 C6 P 124.8(2) . . ?
C7 C6 Fe 69.37(15) . . ?
C10 C6 Fe 69.53(15) . . ?
P C6 Fe 132.53(13) . . ?
C8 C7 C6 107.8(2) . . ?
C8 C7 Fe 69.62(16) . . ?
C6 C7 Fe 69.60(15) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 126.3 . . ?
C9 C8 C7 108.6(3) . . ?
C9 C8 Fe 69.88(16) . . ?
C7 C8 Fe 69.61(15) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe C8 H8 126.4 . . ?
C8 C9 C10 108.6(2) . . ?
C8 C9 Fe 69.74(15) . . ?
C10 C9 Fe 69.79(15) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe C9 H9 126.3 . . ?
C9 C10 C6 107.3(2) . . ?
C9 C10 Fe 69.39(15) . . ?
C6 C10 Fe 69.23(15) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.3 . . ?
Fe C10 H10 126.6 . . ?
C1 C11 S 112.48(18) . . ?
C1 C11 H11A 109.1 . . ?
S C11 H11A 109.1 . . ?
C1 C11 H11B 109.1 . . ?
S C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C17 C12 C13 118.9(3) . . ?
C17 C12 P 119.8(2) . . ?
C13 C12 P 121.2(2) . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.0(3) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C23 C18 C19 119.3(2) . . ?
C23 C18 P 118.5(2) . . ?
C19 C18 P 122.1(2) . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
S C24 H24A 109.5 . . ?
S C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1S O1S Na 112.26(18) . 2_655 ?
C1S O1S Na 116.7(2) . . ?
Na O1S Na 101.75(8) 2_655 . ?
C1S O1S H1O 111.3 . . ?
Na O1S H1O 119.6 2_655 . ?
Na O1S H1O 93.9 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_za220
_database_code_depnum_ccdc_archive 'CCDC 1401241'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H27 Fe I3 Na O3 P S Zn'
_chemical_formula_sum            'C25 H27 Fe I3 Na O3 P S Zn'
_chemical_formula_weight         963.41

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_name_H-M            'P -1'
_space_group_name_Hall           '-P 1'


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

_cell_length_a                   8.9509(2)
_cell_length_b                   9.5006(2)
_cell_length_c                   18.2554(4)
_cell_angle_alpha                91.0698(9)
_cell_angle_beta                 99.5953(8)
_cell_angle_gamma                95.3065(7)
_cell_volume                     1523.22(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8806
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.57

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_exptl_absorpt_coefficient_mu    4.464
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.4688
_exptl_absorpt_correction_T_max  0.6394

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19034
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6997
_reflns_number_gt                6007
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0208P)²+2.0120P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6997
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0576
_refine_ls_wR_factor_gt          0.0548
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na Na 0.72128(16) 0.05524(15) 0.03350(8) 0.0302(3) Uani 1 1 d . . .
Zn Zn 0.68333(4) 0.15696(4) 0.24249(2) 0.01885(9) Uani 1 1 d . . .
I1 I 0.42860(2) 0.02973(2) 0.269059(13) 0.02153(6) Uani 1 1 d . . .
I2 I 0.86583(2) -0.02150(2) 0.208562(14) 0.02467(6) Uani 1 1 d . . .
I3 I 0.58786(2) 0.30049(2) 0.122633(13) 0.02278(6) Uani 1 1 d . . .
Fe Fe 1.12907(5) 0.46516(5) 0.27171(3) 0.01504(10) Uani 1 1 d . . .
S S 1.09651(9) 0.23984(10) 0.03802(5) 0.02302(19) Uani 1 1 d . . .
P P 0.82069(9) 0.30276(9) 0.34868(5) 0.01552(17) Uani 1 1 d . . .
O1 O 0.9322(3) 0.2371(3) 0.02007(14) 0.0311(6) Uani 1 1 d . . .
O2 O 1.1635(3) 0.1183(3) 0.01488(15) 0.0357(7) Uani 1 1 d . . .
C1 C 1.1336(3) 0.4080(3) 0.16411(18) 0.0171(7) Uani 1 1 d . . .
C2 C 1.2539(4) 0.5157(4) 0.19073(19) 0.0220(7) Uani 1 1 d . . .
H2 H 1.3596 0.5075 0.1929 0.026 Uiso 1 1 calc R . .
C3 C 1.1894(4) 0.6365(4) 0.2133(2) 0.0285(8) Uani 1 1 d . . .
H3 H 1.2438 0.7230 0.2334 0.034 Uiso 1 1 calc R . .
C4 C 1.0282(4) 0.6051(4) 0.2005(2) 0.0268(8) Uani 1 1 d . . .
H4 H 0.9563 0.6672 0.2108 0.032 Uiso 1 1 calc R . .
C5 C 0.9934(4) 0.4653(4) 0.16994(18) 0.0203(7) Uani 1 1 d . . .
H5 H 0.8943 0.4178 0.1558 0.024 Uiso 1 1 calc R . .
C6 C 1.0165(3) 0.3674(3) 0.34817(17) 0.0151(6) Uani 1 1 d . . .
C7 C 1.1357(4) 0.2870(4) 0.33226(18) 0.0186(7) Uani 1 1 d . . .
H7 H 1.1234 0.1923 0.3129 0.022 Uiso 1 1 calc R . .
C8 C 1.2751(4) 0.3735(4) 0.35046(18) 0.0232(8) Uani 1 1 d . . .
H8 H 1.3727 0.3465 0.3457 0.028 Uiso 1 1 calc R . .
C9 C 1.2446(4) 0.5066(4) 0.37676(19) 0.0248(8) Uani 1 1 d . . .
H9 H 1.3180 0.5847 0.3922 0.030 Uiso 1 1 calc R . .
C10 C 1.0859(4) 0.5042(4) 0.37622(18) 0.0208(7) Uani 1 1 d . . .
H10 H 1.0345 0.5797 0.3917 0.025 Uiso 1 1 calc R . .
C11 C 1.1533(4) 0.2644(3) 0.13561(18) 0.0188(7) Uani 1 1 d . . .
H11A H 1.0931 0.1934 0.1606 0.023 Uiso 1 1 calc R . .
H11B H 1.2618 0.2472 0.1488 0.023 Uiso 1 1 calc R . .
C12 C 0.8309(4) 0.2142(3) 0.43732(18) 0.0162(6) Uani 1 1 d . . .
C13 C 0.9680(4) 0.2096(4) 0.48518(19) 0.0210(7) Uani 1 1 d . . .
H13 H 1.0598 0.2497 0.4711 0.025 Uiso 1 1 calc R . .
C14 C 0.9723(4) 0.1467(4) 0.5537(2) 0.0243(8) Uani 1 1 d . . .
H14 H 1.0667 0.1436 0.5861 0.029 Uiso 1 1 calc R . .
C15 C 0.8390(4) 0.0887(4) 0.5743(2) 0.0266(8) Uani 1 1 d . . .
H15 H 0.8414 0.0466 0.6212 0.032 Uiso 1 1 calc R . .
C16 C 0.7029(4) 0.0920(4) 0.5270(2) 0.0323(9) Uani 1 1 d . . .
H16 H 0.6115 0.0522 0.5416 0.039 Uiso 1 1 calc R . .
C17 C 0.6973(4) 0.1528(4) 0.4581(2) 0.0272(8) Uani 1 1 d . . .
H17 H 0.6029 0.1526 0.4254 0.033 Uiso 1 1 calc R . .
C18 C 0.7318(3) 0.4641(3) 0.36340(18) 0.0169(7) Uani 1 1 d . . .
C19 C 0.7065(4) 0.5061(4) 0.43284(19) 0.0222(7) Uani 1 1 d . . .
H19 H 0.7305 0.4480 0.4742 0.027 Uiso 1 1 calc R . .
C20 C 0.6457(4) 0.6338(4) 0.4420(2) 0.0248(8) Uani 1 1 d . . .
H20 H 0.6277 0.6622 0.4897 0.030 Uiso 1 1 calc R . .
C21 C 0.6118(4) 0.7188(4) 0.3829(2) 0.0251(8) Uani 1 1 d . . .
H21 H 0.5712 0.8061 0.3897 0.030 Uiso 1 1 calc R . .
C22 C 0.6366(4) 0.6772(4) 0.3135(2) 0.0254(8) Uani 1 1 d . . .
H22 H 0.6134 0.7362 0.2726 0.031 Uiso 1 1 calc R . .
C23 C 0.6954(4) 0.5494(4) 0.30331(19) 0.0215(7) Uani 1 1 d . . .
H23 H 0.7107 0.5204 0.2553 0.026 Uiso 1 1 calc R . .
C24 C 1.1794(4) 0.3898(4) -0.0007(2) 0.0330(9) Uani 1 1 d . . .
H24A H 1.2901 0.3970 0.0147 0.049 Uiso 1 1 calc R . .
H24B H 1.1397 0.4748 0.0168 0.049 Uiso 1 1 calc R . .
H24C H 1.1544 0.3812 -0.0550 0.049 Uiso 1 1 calc R . .
O1S O 0.4719(3) -0.0831(3) 0.07187(15) 0.0321(6) Uani 1 1 d . . .
H1O H 0.4381 -0.0570 0.1142 0.038 Uiso 1 1 d R . .
C1S C 0.4774(5) -0.2257(4) 0.0948(2) 0.0443(11) Uani 1 1 d . . .
H1S1 H 0.3787 -0.2612 0.1073 0.066 Uiso 1 1 calc R . .
H1S2 H 0.5568 -0.2291 0.1386 0.066 Uiso 1 1 calc R . .
H1S3 H 0.5006 -0.2848 0.0544 0.066 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
Na O2 2.264(3) 2_755 ?
Na O1S 2.399(3) 2_655 ?
Na O1 2.485(3) . ?
Na O1S 2.686(3) . ?
Na I3 3.2440(14) . ?
Na I2 3.3618(15) . ?
Na Na 3.982(3) 2_655 ?
Zn P 2.4452(9) . ?
Zn I2 2.5956(4) . ?
Zn I1 2.6031(4) . ?
Zn I3 2.6609(5) . ?
Fe C9 2.034(3) . ?
Fe C2 2.036(3) . ?
Fe C1 2.036(3) . ?
Fe C7 2.039(3) . ?
Fe C8 2.040(3) . ?
Fe C4 2.041(3) . ?
Fe C6 2.042(3) . ?
Fe C3 2.042(3) . ?
Fe C10 2.043(3) . ?
Fe C5 2.043(3) . ?
S O2 1.437(3) . ?
S O1 1.451(2) . ?
S C24 1.759(4) . ?
S C11 1.774(3) . ?
P C6 1.805(3) . ?
P C18 1.827(3) . ?
P C12 1.831(3) . ?
O2 Na 2.264(3) 2_755 ?
C1 C2 1.430(4) . ?
C1 C5 1.432(5) . ?
C1 C11 1.487(4) . ?
C2 C3 1.416(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.425(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.432(4) . ?
C6 C10 1.434(4) . ?
C7 C8 1.416(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.387(4) . ?
C12 C17 1.395(5) . ?
C13 C14 1.392(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.382(5) . ?
C18 C23 1.389(5) . ?
C19 C20 1.394(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1S C1S 1.429(5) . ?
O1S Na 2.399(3) 2_655 ?
O1S H1O 0.9126 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 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
O2 Na O1S 98.34(11) 2_755 2_655 ?
O2 Na O1 92.24(11) 2_755 . ?
O1S Na O1 104.64(10) 2_655 . ?
O2 Na O1S 103.50(11) 2_755 . ?
O1S Na O1S 77.05(10) 2_655 . ?
O1 Na O1S 163.83(10) . . ?
O2 Na I3 172.50(9) 2_755 . ?
O1S Na I3 89.16(8) 2_655 . ?
O1 Na I3 86.06(7) . . ?
O1S Na I3 77.85(7) . . ?
O2 Na I2 92.20(8) 2_755 . ?
O1S Na I2 157.16(9) 2_655 . ?
O1 Na I2 95.08(7) . . ?
O1S Na I2 80.82(7) . . ?
I3 Na I2 80.69(3) . . ?
O2 Na Na 104.17(9) 2_755 2_655 ?
O1S Na Na 41.10(7) 2_655 2_655 ?
O1 Na Na 143.14(9) . 2_655 ?
O1S Na Na 35.95(6) . 2_655 ?
I3 Na Na 81.32(4) . 2_655 ?
I2 Na Na 116.58(6) . 2_655 ?
P Zn I2 107.24(2) . . ?
P Zn I1 112.53(2) . . ?
I2 Zn I1 111.869(15) . . ?
P Zn I3 114.68(2) . . ?
I2 Zn I3 108.915(16) . . ?
I1 Zn I3 101.605(14) . . ?
Zn I2 Na 83.16(3) . . ?
Zn I3 Na 84.53(3) . . ?
C9 Fe C2 114.03(14) . . ?
C9 Fe C1 148.43(14) . . ?
C2 Fe C1 41.13(12) . . ?
C9 Fe C7 68.55(14) . . ?
C2 Fe C7 126.28(14) . . ?
C1 Fe C7 107.94(13) . . ?
C9 Fe C8 40.49(14) . . ?
C2 Fe C8 104.41(14) . . ?
C1 Fe C8 116.11(14) . . ?
C7 Fe C8 40.62(13) . . ?
C9 Fe C4 127.40(15) . . ?
C2 Fe C4 68.53(14) . . ?
C1 Fe C4 68.96(14) . . ?
C7 Fe C4 155.20(14) . . ?
C8 Fe C4 163.63(15) . . ?
C9 Fe C6 68.84(13) . . ?
C2 Fe C6 166.45(13) . . ?
C1 Fe C6 130.21(13) . . ?
C7 Fe C6 41.09(13) . . ?
C8 Fe C6 68.68(13) . . ?
C4 Fe C6 121.18(14) . . ?
C9 Fe C3 104.78(15) . . ?
C2 Fe C3 40.64(14) . . ?
C1 Fe C3 69.07(14) . . ?
C7 Fe C3 162.99(14) . . ?
C8 Fe C3 124.41(15) . . ?
C4 Fe C3 40.85(15) . . ?
C6 Fe C3 152.86(14) . . ?
C9 Fe C10 40.68(13) . . ?
C2 Fe C10 148.72(13) . . ?
C1 Fe C10 169.67(13) . . ?
C7 Fe C10 68.88(14) . . ?
C8 Fe C10 68.36(14) . . ?
C4 Fe C10 109.53(14) . . ?
C6 Fe C10 41.10(12) . . ?
C3 Fe C10 116.95(14) . . ?
C9 Fe C5 167.17(15) . . ?
C2 Fe C5 68.74(13) . . ?
C1 Fe C5 41.10(13) . . ?
C7 Fe C5 120.81(14) . . ?
C8 Fe C5 152.30(14) . . ?
C4 Fe C5 40.64(14) . . ?
C6 Fe C5 111.62(13) . . ?
C3 Fe C5 68.68(15) . . ?
C10 Fe C5 131.29(13) . . ?
O2 S O1 117.01(16) . . ?
O2 S C24 108.05(19) . . ?
O1 S C24 108.88(17) . . ?
O2 S C11 107.75(16) . . ?
O1 S C11 109.01(16) . . ?
C24 S C11 105.55(17) . . ?
C6 P C18 103.02(14) . . ?
C6 P C12 102.78(14) . . ?
C18 P C12 104.46(15) . . ?
C6 P Zn 118.52(11) . . ?
C18 P Zn 112.83(11) . . ?
C12 P Zn 113.64(10) . . ?
S O1 Na 132.80(16) . . ?
S O2 Na 172.4(2) . 2_755 ?
C2 C1 C5 107.1(3) . . ?
C2 C1 C11 125.6(3) . . ?
C5 C1 C11 127.3(3) . . ?
C2 C1 Fe 69.41(19) . . ?
C5 C1 Fe 69.71(19) . . ?
C11 C1 Fe 126.2(2) . . ?
C3 C2 C1 108.6(3) . . ?
C3 C2 Fe 69.9(2) . . ?
C1 C2 Fe 69.46(18) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe C2 H2 126.5 . . ?
C2 C3 C4 107.8(3) . . ?
C2 C3 Fe 69.42(19) . . ?
C4 C3 Fe 69.53(19) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe C3 H3 126.5 . . ?
C5 C4 C3 108.3(3) . . ?
C5 C4 Fe 69.76(19) . . ?
C3 C4 Fe 69.6(2) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe C4 H4 126.3 . . ?
C4 C5 C1 108.2(3) . . ?
C4 C5 Fe 69.6(2) . . ?
C1 C5 Fe 69.19(18) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe C5 H5 126.9 . . ?
C7 C6 C10 107.3(3) . . ?
C7 C6 P 127.0(2) . . ?
C10 C6 P 124.9(2) . . ?
C7 C6 Fe 69.35(18) . . ?
C10 C6 Fe 69.47(18) . . ?
P C6 Fe 134.15(17) . . ?
C8 C7 C6 107.9(3) . . ?
C8 C7 Fe 69.73(19) . . ?
C6 C7 Fe 69.56(18) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 126.2 . . ?
C9 C8 C7 108.5(3) . . ?
C9 C8 Fe 69.52(19) . . ?
C7 C8 Fe 69.65(18) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe C8 H8 126.7 . . ?
C8 C9 C10 108.5(3) . . ?
C8 C9 Fe 69.99(19) . . ?
C10 C9 Fe 69.99(19) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 125.8 . . ?
C9 C10 C6 107.8(3) . . ?
C9 C10 Fe 69.3(2) . . ?
C6 C10 Fe 69.43(18) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe C10 H10 126.7 . . ?
C1 C11 S 113.6(2) . . ?
C1 C11 H11A 108.8 . . ?
S C11 H11A 108.8 . . ?
C1 C11 H11B 108.8 . . ?
S C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C17 119.2(3) . . ?
C13 C12 P 121.6(2) . . ?
C17 C12 P 119.3(3) . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 119.7(3) . . ?
C16 C17 H17 120.2 . . ?
C12 C17 H17 120.2 . . ?
C19 C18 C23 119.6(3) . . ?
C19 C18 P 121.9(3) . . ?
C23 C18 P 118.5(3) . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
S C24 H24A 109.5 . . ?
S C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1S O1S Na 113.8(2) . 2_655 ?
C1S O1S Na 119.1(2) . . ?
Na O1S Na 102.95(10) 2_655 . ?
C1S O1S H1O 91.5 . . ?
Na O1S H1O 109.2 2_655 . ?
Na O1S H1O 120.4 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.862
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.119

#===END


####################################################################### 
# 
# 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_za237a
_database_code_depnum_ccdc_archive 'CCDC 1410159'
_audit_update_record             
;
2015-07-01 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H64 Br6 Fe2 Li2 O9 P2 S2 Zn2, C H4 O'
_chemical_formula_sum            'C53 H68 Br6 Fe2 Li2 O10 P2 S2 Zn2'
_chemical_formula_weight         1726.91

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'
Li Li -0.0003 0.0001 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_name_H-M            'P 1'
_space_group_name_Hall           'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   8.5888(7)
_cell_length_b                   9.6908(6)
_cell_length_c                   19.6231(15)
_cell_angle_alpha                85.139(3)
_cell_angle_beta                 80.198(3)
_cell_angle_gamma                85.628(3)
_cell_volume                     1600.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.01

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    5.096
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_T_max  0.657

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32003
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.06
_diffrn_reflns_theta_max         27.50
_reflns_number_total             14458
_reflns_number_gt                11651
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0235P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14458
_refine_ls_number_parameters     716
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.51098(7) 0.40424(5) 0.15103(3) 0.01813(14) Uani 1 1 d . . .
Zn2 Zn 0.24593(7) 0.16125(5) 0.67529(3) 0.01826(15) Uani 1 1 d . . .
Br1 Br 1.77979(6) 0.30756(5) 0.12217(3) 0.02460(13) Uani 1 1 d . . .
Br3 Br 1.31466(6) 0.23600(5) 0.16296(3) 0.02690(14) Uani 1 1 d . . .
Br2 Br 1.49557(7) 0.50616(5) 0.25954(3) 0.03292(15) Uani 1 1 d . . .
Br4 Br 0.44842(7) 0.32092(5) 0.65438(3) 0.03467(17) Uani 1 1 d . . .
Br5 Br -0.01358(6) 0.27588(5) 0.70051(3) 0.02679(14) Uani 1 1 d . . .
Br6 Br 0.24080(7) 0.04214(5) 0.57131(3) 0.02725(14) Uani 1 1 d . . .
Fe1 Fe 1.08516(9) 0.72758(6) 0.12392(4) 0.01643(17) Uani 1 1 d . . .
S1 S 0.91636(15) 0.52719(12) 0.34883(7) 0.0226(3) Uani 1 1 d . . .
P1 P 1.45650(16) 0.56830(12) 0.05555(7) 0.0147(3) Uani 1 1 d . . .
O1 O 0.8546(4) 0.3942(3) 0.37013(17) 0.0294(8) Uani 1 1 d . . .
O2 O 1.0446(4) 0.5644(3) 0.38181(17) 0.0279(8) Uani 1 1 d . . .
C1 C 1.0100(7) 0.6780(5) 0.2261(3) 0.0182(12) Uani 1 1 d . . .
C2 C 0.8985(7) 0.7738(5) 0.1990(3) 0.0220(13) Uani 1 1 d . . .
H2 H 0.7907 0.7590 0.1982 0.026 Uiso 1 1 calc R . .
C3 C 0.9776(7) 0.8958(5) 0.1733(3) 0.0256(14) Uani 1 1 d . . .
H3 H 0.9310 0.9772 0.1524 0.031 Uiso 1 1 calc R . .
C4 C 1.1356(7) 0.8764(5) 0.1836(3) 0.0259(14) Uani 1 1 d . . .
H4 H 1.2148 0.9413 0.1703 0.031 Uiso 1 1 calc R . .
C5 C 1.1562(7) 0.7421(5) 0.2175(3) 0.0243(13) Uani 1 1 d . . .
H5 H 1.2510 0.7023 0.2318 0.029 Uiso 1 1 calc R . .
C6 C 1.2554(6) 0.6292(5) 0.0550(3) 0.0158(12) Uani 1 1 d . . .
C7 C 1.1180(6) 0.5492(5) 0.0726(3) 0.0194(13) Uani 1 1 d . . .
H7 H 1.1159 0.4564 0.0926 0.023 Uiso 1 1 calc R . .
C8 C 0.9851(7) 0.6337(5) 0.0545(3) 0.0220(13) Uani 1 1 d . . .
H8 H 0.8790 0.6073 0.0610 0.026 Uiso 1 1 calc R . .
C9 C 1.0391(7) 0.7634(5) 0.0252(3) 0.0252(13) Uani 1 1 d . . .
H9 H 0.9752 0.8387 0.0083 0.030 Uiso 1 1 calc R . .
C10 C 1.2032(7) 0.7626(5) 0.0252(3) 0.0214(12) Uani 1 1 d . . .
H10 H 1.2685 0.8371 0.0085 0.026 Uiso 1 1 calc R . .
C11 C 0.9795(7) 0.5337(5) 0.2572(3) 0.0214(12) Uani 1 1 d . . .
H11A H 1.0777 0.4734 0.2469 0.026 Uiso 1 1 calc R . .
H11B H 0.8973 0.4967 0.2354 0.026 Uiso 1 1 calc R . .
C12 C 1.5176(7) 0.4984(5) -0.0298(3) 0.0177(12) Uani 1 1 d . . .
C13 C 1.4107(7) 0.4904(5) -0.0735(3) 0.0237(13) Uani 1 1 d . . .
H13 H 1.3031 0.5203 -0.0592 0.028 Uiso 1 1 calc R . .
C14 C 1.4573(8) 0.4390(6) -0.1387(3) 0.0278(14) Uani 1 1 d . . .
H14 H 1.3823 0.4344 -0.1687 0.033 Uiso 1 1 calc R . .
C15 C 1.6134(8) 0.3951(5) -0.1589(3) 0.0302(15) Uani 1 1 d . . .
H15 H 1.6463 0.3589 -0.2029 0.036 Uiso 1 1 calc R . .
C16 C 1.7200(7) 0.4034(5) -0.1163(3) 0.0256(13) Uani 1 1 d . . .
H16 H 1.8279 0.3753 -0.1314 0.031 Uiso 1 1 calc R . .
C17 C 1.6739(7) 0.4529(5) -0.0496(3) 0.0260(14) Uani 1 1 d . . .
H17 H 1.7486 0.4549 -0.0192 0.031 Uiso 1 1 calc R . .
C18 C 1.5527(6) 0.7323(5) 0.0477(3) 0.0163(12) Uani 1 1 d . . .
C19 C 1.6184(7) 0.7931(5) -0.0154(3) 0.0213(13) Uani 1 1 d . . .
H19 H 1.6265 0.7450 -0.0562 0.026 Uiso 1 1 calc R . .
C20 C 1.6737(7) 0.9273(5) -0.0191(3) 0.0256(14) Uani 1 1 d . . .
H20 H 1.7182 0.9704 -0.0627 0.031 Uiso 1 1 calc R . .
C21 C 1.6632(7) 0.9961(5) 0.0405(3) 0.0267(14) Uani 1 1 d . . .
H21 H 1.7005 1.0866 0.0376 0.032 Uiso 1 1 calc R . .
C22 C 1.5987(6) 0.9346(5) 0.1047(3) 0.0233(13) Uani 1 1 d . . .
H22 H 1.5907 0.9826 0.1456 0.028 Uiso 1 1 calc R . .
C23 C 1.5455(6) 0.8003(5) 0.1081(3) 0.0194(12) Uani 1 1 d . . .
H23 H 1.5045 0.7556 0.1518 0.023 Uiso 1 1 calc R . .
C24 C 0.7586(7) 0.6533(5) 0.3638(3) 0.0322(14) Uani 1 1 d . . .
H24A H 0.6689 0.6267 0.3440 0.048 Uiso 1 1 calc R . .
H24B H 0.7923 0.7432 0.3420 0.048 Uiso 1 1 calc R . .
H24C H 0.7266 0.6602 0.4138 0.048 Uiso 1 1 calc R . .
Fe2 Fe 0.67154(8) -0.15833(6) 0.70932(4) 0.01529(17) Uani 1 1 d . . .
P2 P 0.29894(16) 0.00270(12) 0.77339(7) 0.0145(3) Uani 1 1 d . . .
S2 S 0.81688(16) -0.01699(12) 0.47410(7) 0.0240(3) Uani 1 1 d . . .
O3 O 0.6873(4) -0.0799(3) 0.45311(17) 0.0286(8) Uani 1 1 d . . .
O4 O 0.8595(5) 0.1154(3) 0.43786(18) 0.0383(10) Uani 1 1 d . . .
C51 C 0.7414(7) -0.1271(5) 0.6059(3) 0.0174(12) Uani 1 1 d . . .
C52 C 0.8533(7) -0.2163(5) 0.6354(3) 0.0204(12) Uani 1 1 d . . .
H52 H 0.9615 -0.1998 0.6338 0.025 Uiso 1 1 calc R . .
C53 C 0.7768(7) -0.3350(5) 0.6680(3) 0.0228(12) Uani 1 1 d . . .
H53 H 0.8242 -0.4113 0.6924 0.027 Uiso 1 1 calc R . .
C54 C 0.6181(7) -0.3193(5) 0.6575(3) 0.0268(14) Uani 1 1 d . . .
H54 H 0.5398 -0.3839 0.6736 0.032 Uiso 1 1 calc R . .
C55 C 0.5943(6) -0.1906(5) 0.6189(3) 0.0187(12) Uani 1 1 d . . .
H55 H 0.4983 -0.1540 0.6045 0.022 Uiso 1 1 calc R . .
C56 C 0.5048(6) -0.0521(5) 0.7756(3) 0.0153(11) Uani 1 1 d . . .
C57 C 0.6388(6) 0.0273(5) 0.7531(3) 0.0194(13) Uani 1 1 d . . .
H57 H 0.6384 0.1164 0.7289 0.023 Uiso 1 1 calc R . .
C58 C 0.7720(7) -0.0485(5) 0.7727(3) 0.0247(13) Uani 1 1 d . . .
H58 H 0.8768 -0.0187 0.7644 0.030 Uiso 1 1 calc R . .
C59 C 0.7240(6) -0.1769(5) 0.8068(3) 0.0210(12) Uani 1 1 d . . .
H59 H 0.7911 -0.2481 0.8250 0.025 Uiso 1 1 calc R . .
C60 C 0.5575(7) -0.1803(5) 0.8092(3) 0.0204(12) Uani 1 1 d . . .
H60 H 0.4934 -0.2537 0.8292 0.024 Uiso 1 1 calc R . .
C61 C 0.7724(7) 0.0089(5) 0.5640(3) 0.0212(12) Uani 1 1 d . . .
H61A H 0.8623 0.0505 0.5784 0.025 Uiso 1 1 calc R . .
H61B H 0.6779 0.0740 0.5730 0.025 Uiso 1 1 calc R . .
C62 C 0.2386(6) 0.0769(4) 0.8566(3) 0.0155(12) Uani 1 1 d . . .
C63 C 0.3447(7) 0.0866(5) 0.9025(3) 0.0231(13) Uani 1 1 d . . .
H63 H 0.4529 0.0575 0.8891 0.028 Uiso 1 1 calc R . .
C64 C 0.2953(8) 0.1378(5) 0.9669(3) 0.0287(14) Uani 1 1 d . . .
H64 H 0.3694 0.1447 0.9971 0.034 Uiso 1 1 calc R . .
C65 C 0.1382(7) 0.1786(5) 0.9869(3) 0.0252(14) Uani 1 1 d . . .
H65 H 0.1031 0.2101 1.0319 0.030 Uiso 1 1 calc R . .
C66 C 0.0288(7) 0.1741(5) 0.9411(3) 0.0308(15) Uani 1 1 d . . .
H66 H -0.0789 0.2051 0.9543 0.037 Uiso 1 1 calc R . .
C67 C 0.0802(6) 0.1242(5) 0.8772(3) 0.0224(13) Uani 1 1 d . . .
H67 H 0.0071 0.1215 0.8461 0.027 Uiso 1 1 calc R . .
C68 C 0.2046(6) -0.1615(4) 0.7830(3) 0.0149(12) Uani 1 1 d . . .
C69 C 0.1386(6) -0.2206(5) 0.8482(3) 0.0199(12) Uani 1 1 d . . .
H69 H 0.1334 -0.1706 0.8882 0.024 Uiso 1 1 calc R . .
C70 C 0.0809(6) -0.3517(5) 0.8545(3) 0.0229(13) Uani 1 1 d . . .
H70 H 0.0338 -0.3901 0.8987 0.028 Uiso 1 1 calc R . .
C71 C 0.0914(6) -0.4267(5) 0.7969(3) 0.0247(13) Uani 1 1 d . . .
H71 H 0.0551 -0.5178 0.8015 0.030 Uiso 1 1 calc R . .
C72 C 0.1549(7) -0.3682(5) 0.7330(3) 0.0238(13) Uani 1 1 d . . .
H72 H 0.1616 -0.4192 0.6932 0.029 Uiso 1 1 calc R . .
C73 C 0.2091(6) -0.2365(5) 0.7257(3) 0.0207(13) Uani 1 1 d . . .
H73 H 0.2500 -0.1969 0.6809 0.025 Uiso 1 1 calc R . .
C74 C 0.9858(6) -0.1309(5) 0.4634(3) 0.0285(13) Uani 1 1 d . . .
H74A H 0.9605 -0.2215 0.4872 0.043 Uiso 1 1 calc R . .
H74B H 1.0697 -0.0935 0.4832 0.043 Uiso 1 1 calc R . .
H74C H 1.0219 -0.1415 0.4139 0.043 Uiso 1 1 calc R . .
Li1 Li 1.1529(10) 0.4752(8) 0.4573(5) 0.034(2) Uani 1 1 d . . .
Li2 Li 0.9374(11) 0.2097(8) 0.3509(4) 0.035(2) Uani 1 1 d . . .
O1S O 0.9975(5) 0.4234(5) 0.5371(2) 0.0500(12) Uani 1 1 d . . .
H1O H 1.0232 0.3891 0.5746 0.060 Uiso 1 1 d R . .
C1S C 0.8294(6) 0.4220(6) 0.5414(3) 0.0408(16) Uani 1 1 d . . .
H1S1 H 0.7854 0.5161 0.5307 0.061 Uiso 1 1 calc R . .
H1S2 H 0.7821 0.3888 0.5883 0.061 Uiso 1 1 calc R . .
H1S3 H 0.8056 0.3601 0.5080 0.061 Uiso 1 1 calc R . .
O2S O 1.2807(5) 0.6177(4) 0.4741(2) 0.0519(11) Uani 1 1 d . . .
H2O H 1.3133 0.6842 0.4464 0.062 Uiso 1 1 d R . .
C2S C 1.3290(10) 0.6273(7) 0.5377(4) 0.079(3) Uani 1 1 d . . .
H2S1 H 1.2690 0.7049 0.5611 0.118 Uiso 1 1 calc R . .
H2S2 H 1.4422 0.6430 0.5302 0.118 Uiso 1 1 calc R . .
H2S3 H 1.3098 0.5409 0.5667 0.118 Uiso 1 1 calc R . .
O3S O 1.2888(4) 0.3033(4) 0.4491(2) 0.0422(10) Uani 1 1 d . . .
H3O H 1.2598 0.2237 0.4636 0.051 Uiso 1 1 d R . .
C3S C 1.4588(6) 0.3029(6) 0.4438(3) 0.0444(15) Uani 1 1 d . . .
H3S1 H 1.5018 0.3615 0.4028 0.067 Uiso 1 1 calc R . .
H3S2 H 1.5052 0.2078 0.4396 0.067 Uiso 1 1 calc R . .
H3S3 H 1.4846 0.3391 0.4854 0.067 Uiso 1 1 calc R . .
O4S O 0.8463(6) 0.1580(4) 0.2749(2) 0.0536(14) Uani 1 1 d . . .
H4O H 0.8519 0.2198 0.2420 0.064 Uiso 1 1 d R . .
C4S C 0.6926(8) 0.1047(7) 0.2866(3) 0.0531(19) Uani 1 1 d . . .
H4S1 H 0.6713 0.0594 0.3335 0.080 Uiso 1 1 calc R . .
H4S2 H 0.6883 0.0370 0.2526 0.080 Uiso 1 1 calc R . .
H4S3 H 0.6128 0.1810 0.2816 0.080 Uiso 1 1 calc R . .
O5S O 0.4069(6) 0.8439(5) 0.4014(3) 0.0827(16) Uani 1 1 d . . .
H5O H 0.4716 0.9059 0.4211 0.099 Uiso 1 1 d R . .
C5S C 0.3832(6) 0.8894(6) 0.33072(18) 0.078(2) Uani 1 1 d . . .
H5S1 H 0.3340 0.9840 0.3298 0.117 Uiso 1 1 calc R . .
H5S2 H 0.3142 0.8269 0.3151 0.117 Uiso 1 1 calc R . .
H5S3 H 0.4857 0.8878 0.2998 0.117 Uiso 1 1 calc R . .
O1W O 1.1637(4) 0.2162(4) 0.33223(18) 0.0560(12) Uani 1 1 d R . .
H1W H 1.2050 0.2202 0.3687 0.067 Uiso 1 1 d R . .
H2W H 1.2378 0.2411 0.2959 0.067 Uiso 1 1 d 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
Zn1 Br2 2.4015(8) . ?
Zn1 Br3 2.4034(7) . ?
Zn1 Br1 2.4174(9) . ?
Zn1 P1 2.4367(15) . ?
Zn2 Br4 2.3764(7) . ?
Zn2 Br5 2.4056(9) . ?
Zn2 Br6 2.4362(8) . ?
Zn2 P2 2.4422(16) . ?
Fe1 C1 2.028(5) . ?
Fe1 C2 2.035(5) . ?
Fe1 C8 2.037(5) . ?
Fe1 C9 2.039(6) . ?
Fe1 C10 2.041(5) . ?
Fe1 C3 2.045(5) . ?
Fe1 C4 2.048(5) . ?
Fe1 C5 2.050(6) . ?
Fe1 C6 2.051(5) . ?
Fe1 C7 2.052(5) . ?
S1 O1 1.434(3) . ?
S1 O2 1.451(4) . ?
S1 C24 1.757(6) . ?
S1 C11 1.784(5) . ?
P1 C6 1.783(6) . ?
P1 C18 1.830(4) . ?
P1 C12 1.839(5) . ?
O1 Li2 1.917(9) . ?
O2 Li1 1.984(10) . ?
C1 C2 1.420(8) . ?
C1 C5 1.421(7) . ?
C1 C11 1.501(6) . ?
C2 C3 1.421(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.438(7) . ?
C6 C10 1.445(7) . ?
C7 C8 1.430(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.368(8) . ?
C12 C17 1.382(7) . ?
C13 C14 1.396(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.352(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.413(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.374(7) . ?
C18 C23 1.394(7) . ?
C19 C20 1.410(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Fe2 C51 2.021(5) . ?
Fe2 C52 2.022(5) . ?
Fe2 C59 2.030(5) . ?
Fe2 C60 2.037(5) . ?
Fe2 C58 2.038(5) . ?
Fe2 C57 2.038(5) . ?
Fe2 C53 2.039(5) . ?
Fe2 C56 2.043(5) . ?
Fe2 C55 2.053(5) . ?
Fe2 C54 2.053(5) . ?
P2 C56 1.814(6) . ?
P2 C62 1.819(5) . ?
P2 C68 1.822(4) . ?
S2 O3 1.443(3) . ?
S2 O4 1.454(3) . ?
S2 C74 1.749(5) . ?
S2 C61 1.776(5) . ?
O4 Li2 1.907(8) . ?
C51 C52 1.409(8) . ?
C51 C55 1.422(7) . ?
C51 C61 1.509(7) . ?
C52 C53 1.418(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.408(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.424(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.421(7) . ?
C56 C60 1.434(7) . ?
C57 C58 1.403(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.417(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.426(7) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.398(7) . ?
C62 C67 1.404(7) . ?
C63 C64 1.384(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.412(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.372(7) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C73 1.384(7) . ?
C68 C69 1.401(7) . ?
C69 C70 1.387(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.381(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.374(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.380(7) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
Li1 O2S 1.910(9) . ?
Li1 O1S 1.934(9) . ?
Li1 O3S 1.962(9) . ?
Li2 O4S 1.914(10) . ?
Li2 O1W 1.920(10) . ?
O1S C1S 1.433(6) . ?
O1S H1O 0.8400 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O2S C2S 1.393(7) . ?
O2S H2O 0.8400 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O3S C3S 1.445(6) . ?
O3S H3O 0.8400 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O4S C4S 1.430(7) . ?
O4S H4O 0.8400 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
O5S C5S 1.463(6) . ?
O5S H5O 0.9909 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
O1W H1W 0.8552 . ?
O1W H2W 0.9002 . ?

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
Br2 Zn1 Br3 109.12(3) . . ?
Br2 Zn1 Br1 106.21(3) . . ?
Br3 Zn1 Br1 113.86(3) . . ?
Br2 Zn1 P1 114.28(4) . . ?
Br3 Zn1 P1 105.64(4) . . ?
Br1 Zn1 P1 107.94(4) . . ?
Br4 Zn2 Br5 112.07(3) . . ?
Br4 Zn2 Br6 110.34(3) . . ?
Br5 Zn2 Br6 104.54(3) . . ?
Br4 Zn2 P2 106.84(4) . . ?
Br5 Zn2 P2 110.37(4) . . ?
Br6 Zn2 P2 112.79(4) . . ?
C1 Fe1 C2 40.9(2) . . ?
C1 Fe1 C8 117.5(2) . . ?
C2 Fe1 C8 103.5(2) . . ?
C1 Fe1 C9 150.1(2) . . ?
C2 Fe1 C9 114.5(2) . . ?
C8 Fe1 C9 40.6(2) . . ?
C1 Fe1 C10 168.7(2) . . ?
C2 Fe1 C10 149.6(2) . . ?
C8 Fe1 C10 68.5(2) . . ?
C9 Fe1 C10 40.4(2) . . ?
C1 Fe1 C3 68.4(2) . . ?
C2 Fe1 C3 40.8(2) . . ?
C8 Fe1 C3 122.5(2) . . ?
C9 Fe1 C3 104.1(2) . . ?
C10 Fe1 C3 117.5(2) . . ?
C1 Fe1 C4 68.8(2) . . ?
C2 Fe1 C4 68.5(2) . . ?
C8 Fe1 C4 160.5(2) . . ?
C9 Fe1 C4 125.0(2) . . ?
C10 Fe1 C4 109.0(2) . . ?
C3 Fe1 C4 40.1(2) . . ?
C1 Fe1 C5 40.8(2) . . ?
C2 Fe1 C5 68.4(2) . . ?
C8 Fe1 C5 154.6(2) . . ?
C9 Fe1 C5 164.7(2) . . ?
C10 Fe1 C5 130.5(2) . . ?
C3 Fe1 C5 67.8(2) . . ?
C4 Fe1 C5 40.7(2) . . ?
C1 Fe1 C6 129.8(2) . . ?
C2 Fe1 C6 164.99(18) . . ?
C8 Fe1 C6 69.2(2) . . ?
C9 Fe1 C6 69.0(2) . . ?
C10 Fe1 C6 41.3(2) . . ?
C3 Fe1 C6 154.2(2) . . ?
C4 Fe1 C6 122.6(2) . . ?
C5 Fe1 C6 112.4(2) . . ?
C1 Fe1 C7 108.8(2) . . ?
C2 Fe1 C7 125.08(19) . . ?
C8 Fe1 C7 40.9(2) . . ?
C9 Fe1 C7 68.6(2) . . ?
C10 Fe1 C7 68.8(2) . . ?
C3 Fe1 C7 161.3(2) . . ?
C4 Fe1 C7 157.8(2) . . ?
C5 Fe1 C7 123.1(2) . . ?
C6 Fe1 C7 41.05(19) . . ?
O1 S1 O2 116.9(2) . . ?
O1 S1 C24 107.6(2) . . ?
O2 S1 C24 108.6(2) . . ?
O1 S1 C11 107.7(2) . . ?
O2 S1 C11 109.2(2) . . ?
C24 S1 C11 106.4(3) . . ?
C6 P1 C18 101.1(2) . . ?
C6 P1 C12 103.6(3) . . ?
C18 P1 C12 104.3(2) . . ?
C6 P1 Zn1 117.27(18) . . ?
C18 P1 Zn1 115.89(19) . . ?
C12 P1 Zn1 113.01(17) . . ?
S1 O1 Li2 131.9(3) . . ?
S1 O2 Li1 134.1(3) . . ?
C2 C1 C5 107.9(5) . . ?
C2 C1 C11 126.0(5) . . ?
C5 C1 C11 126.1(5) . . ?
C2 C1 Fe1 69.8(3) . . ?
C5 C1 Fe1 70.4(3) . . ?
C11 C1 Fe1 124.5(3) . . ?
C1 C2 C3 107.5(5) . . ?
C1 C2 Fe1 69.3(3) . . ?
C3 C2 Fe1 70.0(3) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
Fe1 C2 H2 126.0 . . ?
C4 C3 C2 108.9(5) . . ?
C4 C3 Fe1 70.1(3) . . ?
C2 C3 Fe1 69.2(3) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
Fe1 C3 H3 126.7 . . ?
C3 C4 C5 107.7(5) . . ?
C3 C4 Fe1 69.8(3) . . ?
C5 C4 Fe1 69.7(3) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe1 C4 H4 125.8 . . ?
C1 C5 C4 108.0(5) . . ?
C1 C5 Fe1 68.8(3) . . ?
C4 C5 Fe1 69.6(3) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
Fe1 C5 H5 127.2 . . ?
C7 C6 C10 106.7(5) . . ?
C7 C6 P1 127.0(4) . . ?
C10 C6 P1 125.5(4) . . ?
C7 C6 Fe1 69.5(3) . . ?
C10 C6 Fe1 69.0(3) . . ?
P1 C6 Fe1 134.3(3) . . ?
C8 C7 C6 108.0(5) . . ?
C8 C7 Fe1 69.0(3) . . ?
C6 C7 Fe1 69.5(3) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 127.1 . . ?
C9 C8 C7 108.2(5) . . ?
C9 C8 Fe1 69.7(3) . . ?
C7 C8 Fe1 70.1(3) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 125.9 . . ?
C10 C9 C8 108.7(5) . . ?
C10 C9 Fe1 69.9(3) . . ?
C8 C9 Fe1 69.6(3) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
Fe1 C9 H9 126.4 . . ?
C9 C10 C6 108.4(4) . . ?
C9 C10 Fe1 69.7(3) . . ?
C6 C10 Fe1 69.7(3) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe1 C10 H10 126.4 . . ?
C1 C11 S1 112.7(3) . . ?
C1 C11 H11A 109.0 . . ?
S1 C11 H11A 109.0 . . ?
C1 C11 H11B 109.0 . . ?
S1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C17 119.9(5) . . ?
C13 C12 P1 121.0(4) . . ?
C17 C12 P1 119.1(4) . . ?
C12 C13 C14 121.1(5) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 121.2(6) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 118.4(6) . . ?
C12 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C19 C18 C23 120.5(4) . . ?
C19 C18 P1 122.1(4) . . ?
C23 C18 P1 117.2(4) . . ?
C18 C19 C20 119.6(5) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 118.8(5) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C18 C23 C22 120.3(5) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C51 Fe2 C52 40.8(2) . . ?
C51 Fe2 C59 149.9(2) . . ?
C52 Fe2 C59 114.2(2) . . ?
C51 Fe2 C60 168.7(2) . . ?
C52 Fe2 C60 149.2(2) . . ?
C59 Fe2 C60 41.1(2) . . ?
C51 Fe2 C58 118.1(2) . . ?
C52 Fe2 C58 104.6(2) . . ?
C59 Fe2 C58 40.8(2) . . ?
C60 Fe2 C58 68.7(2) . . ?
C51 Fe2 C57 109.8(2) . . ?
C52 Fe2 C57 126.19(19) . . ?
C59 Fe2 C57 68.6(2) . . ?
C60 Fe2 C57 68.9(2) . . ?
C58 Fe2 C57 40.3(2) . . ?
C51 Fe2 C53 68.8(2) . . ?
C52 Fe2 C53 40.86(19) . . ?
C59 Fe2 C53 103.1(2) . . ?
C60 Fe2 C53 116.2(2) . . ?
C58 Fe2 C53 123.1(2) . . ?
C57 Fe2 C53 161.8(2) . . ?
C51 Fe2 C56 130.7(2) . . ?
C52 Fe2 C56 165.95(19) . . ?
C59 Fe2 C56 68.9(2) . . ?
C60 Fe2 C56 41.1(2) . . ?
C58 Fe2 C56 68.2(2) . . ?
C57 Fe2 C56 40.75(19) . . ?
C53 Fe2 C56 153.2(2) . . ?
C51 Fe2 C55 40.9(2) . . ?
C52 Fe2 C55 68.5(2) . . ?
C59 Fe2 C55 164.57(19) . . ?
C60 Fe2 C55 129.7(2) . . ?
C58 Fe2 C55 154.6(2) . . ?
C57 Fe2 C55 123.2(2) . . ?
C53 Fe2 C55 68.5(2) . . ?
C56 Fe2 C55 112.5(2) . . ?
C51 Fe2 C54 68.3(2) . . ?
C52 Fe2 C54 68.0(2) . . ?
C59 Fe2 C54 124.9(2) . . ?
C60 Fe2 C54 108.3(2) . . ?
C58 Fe2 C54 161.3(2) . . ?
C57 Fe2 C54 157.5(2) . . ?
C53 Fe2 C54 40.3(2) . . ?
C56 Fe2 C54 122.5(2) . . ?
C55 Fe2 C54 40.6(2) . . ?
C56 P2 C62 102.1(2) . . ?
C56 P2 C68 102.7(2) . . ?
C62 P2 C68 104.8(2) . . ?
C56 P2 Zn2 116.43(17) . . ?
C62 P2 Zn2 113.21(17) . . ?
C68 P2 Zn2 115.92(19) . . ?
O3 S2 O4 116.0(2) . . ?
O3 S2 C74 109.5(2) . . ?
O4 S2 C74 107.6(2) . . ?
O3 S2 C61 109.7(2) . . ?
O4 S2 C61 107.4(2) . . ?
C74 S2 C61 106.1(3) . . ?
S2 O4 Li2 145.8(3) . . ?
C52 C51 C55 108.2(4) . . ?
C52 C51 C61 126.5(5) . . ?
C55 C51 C61 125.2(5) . . ?
C52 C51 Fe2 69.7(3) . . ?
C55 C51 Fe2 70.8(3) . . ?
C61 C51 Fe2 127.8(3) . . ?
C51 C52 C53 108.4(5) . . ?
C51 C52 Fe2 69.5(3) . . ?
C53 C52 Fe2 70.2(3) . . ?
C51 C52 H52 125.8 . . ?
C53 C52 H52 125.8 . . ?
Fe2 C52 H52 126.0 . . ?
C54 C53 C52 107.6(5) . . ?
C54 C53 Fe2 70.4(3) . . ?
C52 C53 Fe2 68.9(3) . . ?
C54 C53 H53 126.2 . . ?
C52 C53 H53 126.2 . . ?
Fe2 C53 H53 126.0 . . ?
C53 C54 C55 108.7(5) . . ?
C53 C54 Fe2 69.3(3) . . ?
C55 C54 Fe2 69.7(3) . . ?
C53 C54 H54 125.6 . . ?
C55 C54 H54 125.6 . . ?
Fe2 C54 H54 126.9 . . ?
C51 C55 C54 107.0(5) . . ?
C51 C55 Fe2 68.4(3) . . ?
C54 C55 Fe2 69.7(3) . . ?
C51 C55 H55 126.5 . . ?
C54 C55 H55 126.5 . . ?
Fe2 C55 H55 127.0 . . ?
C57 C56 C60 107.8(5) . . ?
C57 C56 P2 127.3(4) . . ?
C60 C56 P2 124.4(4) . . ?
C57 C56 Fe2 69.5(3) . . ?
C60 C56 Fe2 69.2(3) . . ?
P2 C56 Fe2 132.4(3) . . ?
C58 C57 C56 108.3(5) . . ?
C58 C57 Fe2 69.8(3) . . ?
C56 C57 Fe2 69.8(3) . . ?
C58 C57 H57 125.8 . . ?
C56 C57 H57 125.8 . . ?
Fe2 C57 H57 126.1 . . ?
C57 C58 C59 108.7(5) . . ?
C57 C58 Fe2 69.9(3) . . ?
C59 C58 Fe2 69.3(3) . . ?
C57 C58 H58 125.7 . . ?
C59 C58 H58 125.7 . . ?
Fe2 C58 H58 126.7 . . ?
C58 C59 C60 108.0(5) . . ?
C58 C59 Fe2 69.9(3) . . ?
C60 C59 Fe2 69.7(3) . . ?
C58 C59 H59 126.0 . . ?
C60 C59 H59 126.0 . . ?
Fe2 C59 H59 125.9 . . ?
C59 C60 C56 107.2(4) . . ?
C59 C60 Fe2 69.2(3) . . ?
C56 C60 Fe2 69.6(3) . . ?
C59 C60 H60 126.4 . . ?
C56 C60 H60 126.4 . . ?
Fe2 C60 H60 126.4 . . ?
C51 C61 S2 110.6(3) . . ?
C51 C61 H61A 109.5 . . ?
S2 C61 H61A 109.5 . . ?
C51 C61 H61B 109.5 . . ?
S2 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C63 C62 C67 117.9(5) . . ?
C63 C62 P2 122.2(4) . . ?
C67 C62 P2 119.9(4) . . ?
C64 C63 C62 121.4(5) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C65 C64 C63 119.6(6) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 120.4(5) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C67 C66 C65 119.1(6) . . ?
C67 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
C66 C67 C62 121.5(6) . . ?
C66 C67 H67 119.3 . . ?
C62 C67 H67 119.3 . . ?
C73 C68 C69 118.4(4) . . ?
C73 C68 P2 119.7(4) . . ?
C69 C68 P2 121.7(4) . . ?
C70 C69 C68 120.3(5) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C71 C70 C69 120.4(5) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C72 C71 C70 119.2(4) . . ?
C72 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
C71 C72 C73 121.0(5) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C72 C73 C68 120.6(5) . . ?
C72 C73 H73 119.7 . . ?
C68 C73 H73 119.7 . . ?
S2 C74 H74A 109.5 . . ?
S2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
S2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O2S Li1 O1S 112.9(5) . . ?
O2S Li1 O3S 107.4(4) . . ?
O1S Li1 O3S 100.9(4) . . ?
O2S Li1 O2 102.5(4) . . ?
O1S Li1 O2 109.7(4) . . ?
O3S Li1 O2 123.7(5) . . ?
O4 Li2 O4S 114.2(4) . . ?
O4 Li2 O1 99.0(4) . . ?
O4S Li2 O1 107.3(5) . . ?
O4 Li2 O1W 113.8(5) . . ?
O4S Li2 O1W 114.5(5) . . ?
O1 Li2 O1W 106.3(4) . . ?
C1S O1S Li1 128.2(5) . . ?
C1S O1S H1O 109.3 . . ?
Li1 O1S H1O 122.2 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S O2S Li1 123.1(5) . . ?
C2S O2S H2O 109.6 . . ?
Li1 O2S H2O 127.3 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C3S O3S Li1 121.8(4) . . ?
C3S O3S H3O 109.0 . . ?
Li1 O3S H3O 124.9 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C4S O4S Li2 120.6(4) . . ?
C4S O4S H4O 109.2 . . ?
Li2 O4S H4O 112.4 . . ?
O4S C4S H4S1 109.5 . . ?
O4S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
O4S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C5S O5S H5O 113.4 . . ?
O5S C5S H5S1 109.5 . . ?
O5S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
O5S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
Li2 O1W H1W 113.5 . . ?
Li2 O1W H2W 137.0 . . ?
H1W O1W H2W 106.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_za237b
_database_code_depnum_ccdc_archive 'CCDC 1410160'
_audit_update_record             
;
2015-07-01 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H27 Br3 Fe K O3 P S Zn'
_chemical_formula_sum            'C25 H27 Br3 Fe K O3 P S Zn'
_chemical_formula_weight         838.55

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'
P P 0.1023 0.0942 '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'
K K 0.2009 0.2494 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_name_H-M            'P -1'
_space_group_name_Hall           '-P 1'

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

_cell_length_a                   8.8279(3)
_cell_length_b                   9.3796(3)
_cell_length_c                   18.2463(5)
_cell_angle_alpha                88.4567(11)
_cell_angle_beta                 80.3074(11)
_cell_angle_gamma                85.6905(11)
_cell_volume                     1484.90(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.55

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    5.622
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.1864
_exptl_absorpt_correction_T_max  0.3710

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20827
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6801
_reflns_number_gt                5876
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0179P)²+1.0371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6801
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0499
_refine_ls_wR_factor_gt          0.0477
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K K 0.23460(6) 0.42072(5) -0.03748(3) 0.02480(12) Uani 1 1 d . . .
Zn Zn 0.19178(3) 0.32766(3) -0.242699(14) 0.01679(6) Uani 1 1 d . . .
Br1 Br -0.04422(3) 0.45292(2) -0.265482(13) 0.02220(6) Uani 1 1 d . . .
Br2 Br 0.37187(3) 0.48993(2) -0.214724(14) 0.02339(6) Uani 1 1 d . . .
Br3 Br 0.10679(2) 0.17839(2) -0.133863(12) 0.01942(6) Uani 1 1 d . . .
Fe Fe 0.63965(3) 0.02549(3) -0.274965(17) 0.01462(7) Uani 1 1 d . . .
P P 0.32326(6) 0.19055(6) -0.34892(3) 0.01392(11) Uani 1 1 d . . .
S S 0.62401(6) 0.22718(6) -0.04197(3) 0.01973(12) Uani 1 1 d . . .
O1 O 0.46064(18) 0.21511(18) -0.01915(9) 0.0266(4) Uani 1 1 d . . .
O2 O 0.6854(2) 0.35488(18) -0.02034(10) 0.0339(4) Uani 1 1 d . . .
C1 C 0.6469(2) 0.0714(2) -0.16774(12) 0.0163(4) Uani 1 1 d . . .
C2 C 0.7697(3) -0.0307(2) -0.19555(12) 0.0201(5) Uani 1 1 d . . .
H2 H 0.8765 -0.0188 -0.1987 0.024 Uiso 1 1 calc R . .
C3 C 0.7046(3) -0.1537(2) -0.21779(13) 0.0253(5) Uani 1 1 d . . .
H3 H 0.7603 -0.2378 -0.2385 0.030 Uiso 1 1 calc R . .
C4 C 0.5422(3) -0.1284(2) -0.20358(13) 0.0243(5) Uani 1 1 d . . .
H4 H 0.4698 -0.1928 -0.2130 0.029 Uiso 1 1 calc R . .
C5 C 0.5063(3) 0.0107(2) -0.17272(12) 0.0193(5) Uani 1 1 d . . .
H5 H 0.4058 0.0550 -0.1580 0.023 Uiso 1 1 calc R . .
C6 C 0.5222(2) 0.1315(2) -0.35020(11) 0.0155(4) Uani 1 1 d . . .
C7 C 0.6410(2) 0.2149(2) -0.33232(12) 0.0182(5) Uani 1 1 d . . .
H7 H 0.6264 0.3073 -0.3111 0.022 Uiso 1 1 calc R . .
C8 C 0.7843(3) 0.1339(3) -0.35202(13) 0.0239(5) Uani 1 1 d . . .
H8 H 0.8825 0.1638 -0.3469 0.029 Uiso 1 1 calc R . .
C9 C 0.7561(3) 0.0015(3) -0.38052(13) 0.0245(5) Uani 1 1 d . . .
H9 H 0.8318 -0.0732 -0.3972 0.029 Uiso 1 1 calc R . .
C10 C 0.5957(3) -0.0008(2) -0.38003(12) 0.0201(5) Uani 1 1 d . . .
H10 H 0.5455 -0.0769 -0.3966 0.024 Uiso 1 1 calc R . .
C11 C 0.6678(3) 0.2162(2) -0.14038(12) 0.0182(5) Uani 1 1 d . . .
H11A H 0.6004 0.2881 -0.1626 0.022 Uiso 1 1 calc R . .
H11B H 0.7758 0.2396 -0.1571 0.022 Uiso 1 1 calc R . .
C12 C 0.3274(2) 0.2847(2) -0.43800(12) 0.0164(4) Uani 1 1 d . . .
C13 C 0.4635(3) 0.2935(2) -0.48844(13) 0.0209(5) Uani 1 1 d . . .
H13 H 0.5580 0.2551 -0.4752 0.025 Uiso 1 1 calc R . .
C14 C 0.4629(3) 0.3577(2) -0.55790(13) 0.0261(5) Uani 1 1 d . . .
H14 H 0.5568 0.3649 -0.5915 0.031 Uiso 1 1 calc R . .
C15 C 0.3253(3) 0.4112(3) -0.57799(14) 0.0296(6) Uani 1 1 d . . .
H15 H 0.3241 0.4526 -0.6260 0.035 Uiso 1 1 calc R . .
C16 C 0.1900(3) 0.4045(3) -0.52842(15) 0.0330(6) Uani 1 1 d . . .
H16 H 0.0958 0.4420 -0.5424 0.040 Uiso 1 1 calc R . .
C17 C 0.1898(3) 0.3435(3) -0.45814(14) 0.0270(5) Uani 1 1 d . . .
H17 H 0.0962 0.3417 -0.4238 0.032 Uiso 1 1 calc R . .
C18 C 0.2352(2) 0.0246(2) -0.36119(12) 0.0149(4) Uani 1 1 d . . .
C19 C 0.2077(2) -0.0165(2) -0.43013(12) 0.0192(5) Uani 1 1 d . . .
H19 H 0.2285 0.0455 -0.4721 0.023 Uiso 1 1 calc R . .
C20 C 0.1499(3) -0.1479(2) -0.43779(13) 0.0230(5) Uani 1 1 d . . .
H20 H 0.1309 -0.1754 -0.4850 0.028 Uiso 1 1 calc R . .
C21 C 0.1201(3) -0.2386(2) -0.37754(13) 0.0235(5) Uani 1 1 d . . .
H21 H 0.0810 -0.3286 -0.3831 0.028 Uiso 1 1 calc R . .
C22 C 0.1473(3) -0.1984(2) -0.30856(14) 0.0245(5) Uani 1 1 d . . .
H22 H 0.1274 -0.2613 -0.2669 0.029 Uiso 1 1 calc R . .
C23 C 0.2034(3) -0.0669(2) -0.30023(12) 0.0198(5) Uani 1 1 d . . .
H23 H 0.2202 -0.0392 -0.2527 0.024 Uiso 1 1 calc R . .
C24 C 0.7236(3) 0.0777(3) -0.00762(13) 0.0254(5) Uani 1 1 d . . .
H24A H 0.8335 0.0778 -0.0283 0.038 Uiso 1 1 calc R . .
H24B H 0.6831 -0.0099 -0.0221 0.038 Uiso 1 1 calc R . .
H24C H 0.7099 0.0818 0.0467 0.038 Uiso 1 1 calc R . .
O1S O -0.0154(2) 0.57837(19) -0.08745(10) 0.0327(4) Uani 1 1 d . . .
H1S H -0.0356 0.5436 -0.1333 0.039 Uiso 1 1 d R . .
C1S C 0.0249(4) 0.7227(3) -0.09925(16) 0.0420(7) Uani 1 1 d . . .
H1S1 H -0.0646 0.7835 -0.1094 0.063 Uiso 1 1 d R . .
H1S2 H 0.1087 0.7270 -0.1418 0.063 Uiso 1 1 d R . .
H1S3 H 0.0590 0.7564 -0.0548 0.063 Uiso 1 1 d 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
K O2 2.5761(17) 2_665 ?
K O1 2.7248(16) . ?
K O1S 2.7301(18) 2_565 ?
K O1S 2.8292(18) . ?
K Br3 3.2865(5) . ?
K Br2 3.3217(6) . ?
K C1S 3.412(3) 2_565 ?
K C1S 3.530(3) . ?
K S 3.7543(7) . ?
K Zn 3.9532(6) . ?
Zn Br2 2.4049(3) . ?
Zn Br1 2.4065(3) . ?
Zn P 2.4310(6) . ?
Zn Br3 2.4440(3) . ?
Fe C1 2.027(2) . ?
Fe C2 2.030(2) . ?
Fe C9 2.034(2) . ?
Fe C7 2.037(2) . ?
Fe C8 2.039(2) . ?
Fe C5 2.039(2) . ?
Fe C10 2.044(2) . ?
Fe C6 2.049(2) . ?
Fe C3 2.050(2) . ?
Fe C4 2.056(2) . ?
P C6 1.798(2) . ?
P C12 1.825(2) . ?
P C18 1.826(2) . ?
S O2 1.4418(17) . ?
S O1 1.4443(17) . ?
S C24 1.756(2) . ?
S C11 1.776(2) . ?
O2 K 2.5761(17) 2_665 ?
C1 C5 1.422(3) . ?
C1 C2 1.426(3) . ?
C1 C11 1.494(3) . ?
C2 C3 1.424(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.427(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.433(3) . ?
C6 C7 1.439(3) . ?
C7 C8 1.422(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.416(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.391(3) . ?
C12 C17 1.398(3) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.390(3) . ?
C18 C23 1.391(3) . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1S C1S 1.427(3) . ?
O1S K 2.7301(18) 2_565 ?
O1S H1S 0.9546 . ?
C1S K 3.412(3) 2_565 ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 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
O2 K O1 104.22(6) 2_665 . ?
O2 K O1S 83.41(6) 2_665 2_565 ?
O1 K O1S 107.96(5) . 2_565 ?
O2 K O1S 91.49(6) 2_665 . ?
O1 K O1S 163.45(5) . . ?
O1S K O1S 78.58(6) 2_565 . ?
O2 K Br3 168.96(5) 2_665 . ?
O1 K Br3 84.99(4) . . ?
O1S K Br3 99.72(4) 2_565 . ?
O1S K Br3 78.86(4) . . ?
O2 K Br2 98.72(4) 2_665 . ?
O1 K Br2 95.32(4) . . ?
O1S K Br2 155.42(4) 2_565 . ?
O1S K Br2 76.89(4) . . ?
Br3 K Br2 74.023(12) . . ?
O2 K C1S 104.88(7) 2_665 2_565 ?
O1 K C1S 92.75(6) . 2_565 ?
O1S K C1S 23.70(6) 2_565 2_565 ?
O1S K C1S 88.11(6) . 2_565 ?
Br3 K C1S 80.37(5) . 2_565 ?
Br2 K C1S 152.31(5) . 2_565 ?
O2 K C1S 71.57(7) 2_665 . ?
O1 K C1S 163.84(7) . . ?
O1S K C1S 87.30(6) 2_565 . ?
O1S K C1S 22.68(6) . . ?
Br3 K C1S 97.90(5) . . ?
Br2 K C1S 70.47(5) . . ?
C1S K C1S 103.41(6) 2_565 . ?
O2 K S 92.88(5) 2_665 . ?
O1 K S 18.22(4) . . ?
O1S K S 121.48(4) 2_565 . ?
O1S K S 159.83(4) . . ?
Br3 K S 94.432(15) . . ?
Br2 K S 82.987(14) . . ?
C1S K S 109.70(5) 2_565 . ?
C1S K S 146.15(5) . . ?
O2 K Zn 132.73(4) 2_665 . ?
O1 K Zn 97.96(4) . . ?
O1S K Zn 128.14(4) 2_565 . ?
O1S K Zn 66.93(4) . . ?
Br3 K Zn 38.073(8) . . ?
Br2 K Zn 37.348(8) . . ?
C1S K Zn 115.24(5) 2_565 . ?
C1S K Zn 75.61(5) . . ?
S K Zn 96.031(14) . . ?
O2 K K 86.80(4) 2_665 2_565 ?
O1 K K 145.68(4) . 2_565 ?
O1S K K 40.13(4) 2_565 2_565 ?
O1S K K 38.46(4) . 2_565 ?
Br3 K K 88.859(17) . 2_565 ?
Br2 K K 115.33(2) . 2_565 ?
C1S K K 52.94(5) 2_565 2_565 ?
C1S K K 50.47(5) . 2_565 ?
S K K 161.53(2) . 2_565 ?
Zn K K 97.713(17) . 2_565 ?
Br2 Zn Br1 111.546(12) . . ?
Br2 Zn P 106.277(17) . . ?
Br1 Zn P 112.809(17) . . ?
Br2 Zn Br3 110.248(13) . . ?
Br1 Zn Br3 102.966(12) . . ?
P Zn Br3 113.105(17) . . ?
Br2 Zn K 56.923(11) . . ?
Br1 Zn K 106.193(12) . . ?
P Zn K 140.998(17) . . ?
Br3 Zn K 56.019(11) . . ?
Zn Br2 K 85.729(13) . . ?
Zn Br3 K 85.908(13) . . ?
C1 Fe C2 41.16(8) . . ?
C1 Fe C9 147.65(9) . . ?
C2 Fe C9 113.63(9) . . ?
C1 Fe C7 106.87(9) . . ?
C2 Fe C7 125.49(9) . . ?
C9 Fe C7 68.86(9) . . ?
C1 Fe C8 114.92(9) . . ?
C2 Fe C8 103.56(9) . . ?
C9 Fe C8 40.64(10) . . ?
C7 Fe C8 40.85(9) . . ?
C1 Fe C5 40.93(9) . . ?
C2 Fe C5 68.74(9) . . ?
C9 Fe C5 168.36(10) . . ?
C7 Fe C5 119.83(9) . . ?
C8 Fe C5 150.98(10) . . ?
C1 Fe C10 169.94(8) . . ?
C2 Fe C10 148.73(9) . . ?
C9 Fe C10 40.63(9) . . ?
C7 Fe C10 69.00(9) . . ?
C8 Fe C10 68.42(10) . . ?
C5 Fe C10 132.34(9) . . ?
C1 Fe C6 130.04(8) . . ?
C2 Fe C6 165.95(9) . . ?
C9 Fe C6 68.84(8) . . ?
C7 Fe C6 41.23(9) . . ?
C8 Fe C6 68.83(9) . . ?
C5 Fe C6 111.83(8) . . ?
C10 Fe C6 40.99(8) . . ?
C1 Fe C3 69.02(9) . . ?
C2 Fe C3 40.85(9) . . ?
C9 Fe C3 105.38(10) . . ?
C7 Fe C3 163.13(10) . . ?
C8 Fe C3 124.72(10) . . ?
C5 Fe C3 68.50(9) . . ?
C10 Fe C3 117.64(9) . . ?
C6 Fe C3 153.16(9) . . ?
C1 Fe C4 68.81(9) . . ?
C2 Fe C4 68.40(10) . . ?
C9 Fe C4 128.32(10) . . ?
C7 Fe C4 155.01(9) . . ?
C8 Fe C4 163.95(9) . . ?
C5 Fe C4 40.79(9) . . ?
C10 Fe C4 110.79(10) . . ?
C6 Fe C4 121.86(9) . . ?
C3 Fe C4 40.35(9) . . ?
C6 P C12 102.83(10) . . ?
C6 P C18 102.86(10) . . ?
C12 P C18 104.27(10) . . ?
C6 P Zn 117.67(7) . . ?
C12 P Zn 114.08(7) . . ?
C18 P Zn 113.51(7) . . ?
O2 S O1 116.61(11) . . ?
O2 S C24 108.71(12) . . ?
O1 S C24 108.68(11) . . ?
O2 S C11 107.94(11) . . ?
O1 S C11 108.61(10) . . ?
C24 S C11 105.76(11) . . ?
C24 S K 144.35(9) . . ?
C11 S K 95.40(7) . . ?
S O1 K 125.62(10) . . ?
S O2 K 171.04(12) . 2_665 ?
C5 C1 C2 107.6(2) . . ?
C5 C1 C11 127.75(19) . . ?
C2 C1 C11 124.7(2) . . ?
C5 C1 Fe 69.99(12) . . ?
C2 C1 Fe 69.55(12) . . ?
C11 C1 Fe 124.81(15) . . ?
C3 C2 C1 108.3(2) . . ?
C3 C2 Fe 70.31(13) . . ?
C1 C2 Fe 69.29(12) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe C2 H2 126.1 . . ?
C4 C3 C2 107.9(2) . . ?
C4 C3 Fe 70.06(13) . . ?
C2 C3 Fe 68.84(12) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe C3 H3 126.6 . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 Fe 69.59(14) . . ?
C5 C4 Fe 68.96(13) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe C4 H4 127.1 . . ?
C1 C5 C4 108.17(19) . . ?
C1 C5 Fe 69.09(12) . . ?
C4 C5 Fe 70.25(13) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
Fe C5 H5 126.3 . . ?
C10 C6 C7 107.20(19) . . ?
C10 C6 P 125.43(17) . . ?
C7 C6 P 126.78(16) . . ?
C10 C6 Fe 69.30(12) . . ?
C7 C6 Fe 68.93(12) . . ?
P C6 Fe 133.74(12) . . ?
C8 C7 C6 107.7(2) . . ?
C8 C7 Fe 69.64(13) . . ?
C6 C7 Fe 69.84(12) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe C7 H7 125.9 . . ?
C9 C8 C7 108.5(2) . . ?
C9 C8 Fe 69.51(13) . . ?
C7 C8 Fe 69.50(13) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 126.8 . . ?
C8 C9 C10 108.38(19) . . ?
C8 C9 Fe 69.85(13) . . ?
C10 C9 Fe 70.04(13) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe C9 H9 125.9 . . ?
C9 C10 C6 108.2(2) . . ?
C9 C10 Fe 69.33(13) . . ?
C6 C10 Fe 69.71(12) . . ?
C9 C10 H10 125.9 . . ?
C6 C10 H10 125.9 . . ?
Fe C10 H10 126.7 . . ?
C1 C11 S 112.53(16) . . ?
C1 C11 H11A 109.1 . . ?
S C11 H11A 109.1 . . ?
C1 C11 H11B 109.1 . . ?
S C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C17 118.7(2) . . ?
C13 C12 P 121.67(16) . . ?
C17 C12 P 119.54(18) . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C19 C18 C23 119.2(2) . . ?
C19 C18 P 122.12(17) . . ?
C23 C18 P 118.53(16) . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.8(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
S C24 H24A 109.5 . . ?
S C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1S O1S K 106.02(15) . 2_565 ?
C1S O1S K 107.44(15) . . ?
K O1S K 101.42(6) 2_565 . ?
C1S O1S H1S 108.2 . . ?
K O1S H1S 120.8 2_565 . ?
K O1S H1S 112.2 . . ?
O1S C1S K 50.27(12) . 2_565 ?
O1S C1S K 49.88(11) . . ?
K C1S K 76.59(6) 2_565 . ?
O1S C1S H1S1 109.8 . . ?
K C1S H1S1 84.0 2_565 . ?
K C1S H1S1 158.4 . . ?
O1S C1S H1S2 109.2 . . ?
K C1S H1S2 159.2 2_565 . ?
K C1S H1S2 86.9 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.4 . . ?
K C1S H1S3 79.1 2_565 . ?
K C1S H1S3 76.4 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.077
