# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ds03
_database_code_depnum_ccdc_archive 'CCDC 1499242'
_audit_update_record             
;
2016-08-15 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H84 Fe N2 O2 P2'
_chemical_formula_weight         790.92

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   21.4114(6)
_cell_length_b                   13.9998(2)
_cell_length_c                   18.2960(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.6810(10)
_cell_angle_gamma                90.00
_cell_volume                     4616.10(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5177
_cell_measurement_theta_min      0.848
_cell_measurement_theta_max      0.909

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8638
_exptl_absorpt_correction_T_max  0.9188
_exptl_absorpt_process_details   Scalepack

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9935
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5286
_reflns_number_gt                4320
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL NT'
_computing_publication_material  'SHELXTL NT'

_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)+(0.0531P)²+2.1426P] 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         5286
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0960
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_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
Fe1 Fe 0.0000 2.00965(2) -0.2500 0.03479(10) Uani 1 2 d S . .
C1AB C 0.00337(7) 2.07502(9) -0.33406(8) 0.0321(3) Uani 0.67 1 d P . .
N1 N 0.00337(7) 2.07502(9) -0.33406(8) 0.0321(3) Uani 0.33 1 d P . .
O1AB O 0.00682(7) 2.11321(10) -0.38809(8) 0.0534(3) Uani 0.67 1 d P . .
N2 N 0.00682(7) 2.11321(10) -0.38809(8) 0.0534(3) Uani 0.33 1 d P . .
N1B N 0.0000 1.88651(12) -0.2500 0.0320(4) Uani 0.33 2 d SP . .
C1BC C 0.0000 1.88651(12) -0.2500 0.0320(4) Uani 0.67 2 d SP . .
O2AB O 0.0000 1.80384(11) -0.2500 0.0647(6) Uani 0.67 2 d SP . .
N2B N 0.0000 1.80384(11) -0.2500 0.0647(6) Uani 0.33 2 d SP . .
P1 P -0.123673(18) 2.01508(2) -0.33152(2) 0.02458(9) Uani 1 1 d . . .
C11 C -0.16532(8) 1.92621(10) -0.41856(9) 0.0311(3) Uani 1 1 d . . .
H11A H -0.1584 1.8621 -0.3924 0.037 Uiso 1 1 calc R . .
H11B H -0.2193 1.9384 -0.4558 0.037 Uiso 1 1 calc R . .
C12 C -0.13323(9) 1.92561(10) -0.47549(10) 0.0385(3) Uani 1 1 d . . .
H12A H -0.0787 1.9183 -0.4378 0.046 Uiso 1 1 calc R . .
H12B H -0.1435 1.9881 -0.5052 0.046 Uiso 1 1 calc R . .
C13 C -0.16426(9) 1.84621(11) -0.54400(10) 0.0407(4) Uani 1 1 d . . .
H13A H -0.2181 1.8568 -0.5850 0.049 Uiso 1 1 calc R . .
H13B H -0.1402 1.8500 -0.5773 0.049 Uiso 1 1 calc R . .
C14 C -0.15225(8) 1.74654(10) -0.50504(9) 0.0344(3) Uani 1 1 d . . .
H14A H -0.1900 1.7347 -0.4906 0.041 Uiso 1 1 calc R . .
H14B H -0.1029 1.7442 -0.4502 0.041 Uiso 1 1 calc R . .
C15 C -0.15689(9) 1.66652(11) -0.56490(10) 0.0394(3) Uani 1 1 d . . .
H15A H -0.1583 1.6044 -0.5399 0.047 Uiso 1 1 calc R . .
H15B H -0.2041 1.6732 -0.6219 0.047 Uiso 1 1 calc R . .
C16 C -0.09308(9) 1.66469(11) -0.57957(10) 0.0379(3) Uani 1 1 d . . .
H16A H -0.1016 1.6121 -0.6201 0.046 Uiso 1 1 calc R . .
H16B H -0.0931 1.7254 -0.6073 0.046 Uiso 1 1 calc R . .
C17 C -0.01750(9) 1.65132(11) -0.49653(10) 0.0384(3) Uani 1 1 d . . .
H17A H -0.0186 1.5929 -0.4667 0.046 Uiso 1 1 calc R . .
H17B H -0.0075 1.7062 -0.4576 0.046 Uiso 1 1 calc R . .
C18 C 0.04550(9) 1.64291(11) -0.51166(10) 0.0386(3) Uani 1 1 d . . .
H18A H 0.0470 1.7018 -0.5406 0.046 Uiso 1 1 calc R . .
H18B H 0.0350 1.5888 -0.5515 0.046 Uiso 1 1 calc R . .
C19 C 0.12161(9) 1.62771(11) -0.42865(11) 0.0429(4) Uani 1 1 d . . .
H19A H 0.1588 1.6201 -0.4446 0.051 Uiso 1 1 calc R . .
H19B H 0.1205 1.5674 -0.4012 0.051 Uiso 1 1 calc R . .
C20 C 0.14726(9) 1.70834(10) -0.36152(10) 0.0373(3) Uani 1 1 d . . .
H20A H 0.1129 1.7120 -0.3412 0.045 Uiso 1 1 calc R . .
H20B H 0.1971 1.6923 -0.3108 0.045 Uiso 1 1 calc R . .
C21 C 0.15080(9) 1.80589(11) -0.39597(10) 0.0372(3) Uani 1 1 d . . .
H21A H 0.0998 1.8257 -0.4415 0.045 Uiso 1 1 calc R . .
H21B H 0.1797 1.8001 -0.4235 0.045 Uiso 1 1 calc R . .
C22 C 0.18576(8) 1.88389(11) -0.32651(9) 0.0357(3) Uani 1 1 d . . .
H22A H 0.2368 1.8643 -0.2810 0.043 Uiso 1 1 calc R . .
H22B H 0.1893 1.9434 -0.3533 0.043 Uiso 1 1 calc R . .
C23 C 0.14233(8) 1.90420(10) -0.28424(9) 0.0325(3) Uani 1 1 d . . .
H23A H 0.1464 1.8485 -0.2486 0.039 Uiso 1 1 calc R . .
H23B H 0.0893 1.9126 -0.3302 0.039 Uiso 1 1 calc R . .
C24 C 0.16986(8) 1.99333(9) -0.22680(9) 0.0297(3) Uani 1 1 d . . .
H24A H 0.1623 2.0496 -0.2635 0.036 Uiso 1 1 calc R . .
H24B H 0.2238 1.9869 -0.1840 0.036 Uiso 1 1 calc R . .
C31 C -0.16222(7) 2.12861(9) -0.38729(9) 0.0308(3) Uani 1 1 d . . .
H31A H -0.1499 2.1369 -0.4318 0.037 Uiso 1 1 calc R . .
H31B H -0.2169 2.1259 -0.4177 0.037 Uiso 1 1 calc R . .
C32 C -0.13424(8) 2.21573(10) -0.32745(9) 0.0351(3) Uani 1 1 d . . .
H32A H -0.1550 2.2141 -0.2905 0.042 Uiso 1 1 calc R . .
H32B H -0.0796 2.2118 -0.2887 0.042 Uiso 1 1 calc R . .
C33 C -0.15473(8) 2.31028(9) -0.37579(9) 0.0312(3) Uani 1 1 d . . .
H33A H -0.2094 2.3165 -0.4116 0.037 Uiso 1 1 calc R . .
H33B H -0.1366 2.3108 -0.4154 0.037 Uiso 1 1 calc R . .
C34 C -0.12206(8) 2.39511(10) -0.31454(9) 0.0344(3) Uani 1 1 d . . .
H34A H -0.0677 2.3865 -0.2766 0.041 Uiso 1 1 calc R . .
H34B H -0.1422 2.3958 -0.2769 0.041 Uiso 1 1 calc R . .
C35 C -0.13787(10) 2.49138(10) -0.36014(10) 0.0394(4) Uani 1 1 d . . .
H35A H -0.1922 2.4991 -0.3999 0.047 Uiso 1 1 calc R . .
H35B H -0.1158 2.4920 -0.3958 0.047 Uiso 1 1 calc R . .
C36 C -0.10718(10) 2.57626(11) -0.29723(11) 0.0467(4) Uani 1 1 d . . .
H36A H -0.1191 2.6358 -0.3315 0.056 Uiso 1 1 calc R . .
H36B H -0.1331 2.5790 -0.2659 0.056 Uiso 1 1 calc R . .
C37 C -0.02379(10) 2.57370(10) -0.23047(10) 0.0419(4) Uani 1 1 d . . .
H37A H -0.0120 2.5157 -0.1943 0.050 Uiso 1 1 calc R . .
H37B H -0.0101 2.6298 -0.1918 0.050 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
Fe1 N1B 1.7240(17) . ?
Fe1 N1 1.8243(14) 2_554 ?
Fe1 C1AB 1.8243(14) 2_554 ?
Fe1 C1AB 1.8243(14) . ?
Fe1 P1 2.2310(3) 2_554 ?
Fe1 P1 2.2310(3) . ?
C1AB O1AB 1.1607(18) . ?
N1B O2AB 1.157(2) . ?
P1 C31 1.8272(13) . ?
P1 C11 1.8291(13) . ?
P1 C24 1.8300(15) 2_554 ?
C11 C12 1.526(2) . ?
C12 C13 1.5327(19) . ?
C13 C14 1.524(2) . ?
C14 C15 1.532(2) . ?
C15 C16 1.528(2) . ?
C16 C17 1.519(2) . ?
C17 C18 1.521(2) . ?
C18 C19 1.528(2) . ?
C19 C20 1.535(2) . ?
C20 C21 1.523(2) . ?
C21 C22 1.530(2) . ?
C22 C23 1.523(2) . ?
C23 C24 1.5297(18) . ?
C24 P1 1.8300(15) 2_554 ?
C31 C32 1.5287(19) . ?
C32 C33 1.5190(18) . ?
C33 C34 1.5195(19) . ?
C34 C35 1.5238(19) . ?
C35 C36 1.534(2) . ?
C36 C37 1.525(3) . ?
C37 C37 1.528(3) 2_554 ?

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
N1B Fe1 N1 120.11(4) . 2_554 ?
N1B Fe1 C1AB 120.11(4) . 2_554 ?
N1 Fe1 C1AB 0.00(7) 2_554 2_554 ?
N1B Fe1 C1AB 120.11(4) . . ?
N1 Fe1 C1AB 119.78(9) 2_554 . ?
C1AB Fe1 C1AB 119.78(9) 2_554 . ?
N1B Fe1 P1 91.953(11) . 2_554 ?
N1 Fe1 P1 89.55(4) 2_554 2_554 ?
C1AB Fe1 P1 89.55(4) 2_554 2_554 ?
C1AB Fe1 P1 88.49(4) . 2_554 ?
N1B Fe1 P1 91.953(11) . . ?
N1 Fe1 P1 88.49(4) 2_554 . ?
C1AB Fe1 P1 88.49(4) 2_554 . ?
C1AB Fe1 P1 89.55(4) . . ?
P1 Fe1 P1 176.09(2) 2_554 . ?
O1AB C1AB Fe1 177.10(14) . . ?
O2AB N1B Fe1 180.0 . . ?
C31 P1 C11 104.16(6) . . ?
C31 P1 C24 104.30(7) . 2_554 ?
C11 P1 C24 103.39(6) . 2_554 ?
C31 P1 Fe1 114.72(5) . . ?
C11 P1 Fe1 113.80(5) . . ?
C24 P1 Fe1 115.12(5) 2_554 . ?
C12 C11 P1 114.23(9) . . ?
C11 C12 C13 113.95(12) . . ?
C14 C13 C12 113.10(12) . . ?
C13 C14 C15 113.93(12) . . ?
C16 C15 C14 114.76(12) . . ?
C17 C16 C15 113.40(13) . . ?
C16 C17 C18 113.46(13) . . ?
C17 C18 C19 113.86(13) . . ?
C18 C19 C20 114.95(12) . . ?
C21 C20 C19 113.86(13) . . ?
C20 C21 C22 114.05(12) . . ?
C23 C22 C21 113.33(12) . . ?
C22 C23 C24 112.75(12) . . ?
C23 C24 P1 114.03(10) . 2_554 ?
C32 C31 P1 114.20(9) . . ?
C33 C32 C31 113.58(11) . . ?
C32 C33 C34 112.24(11) . . ?
C33 C34 C35 114.19(12) . . ?
C34 C35 C36 113.33(13) . . ?
C37 C36 C35 115.14(13) . . ?
C36 C37 C37 114.41(16) . 2_554 ?

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
N1B Fe1 C1AB O1AB -23(3) . . . . ?
N1 Fe1 C1AB O1AB 157(3) 2_554 . . . ?
C1AB Fe1 C1AB O1AB 157(3) 2_554 . . . ?
P1 Fe1 C1AB O1AB 69(2) 2_554 . . . ?
P1 Fe1 C1AB O1AB -115(2) . . . . ?
N1 Fe1 N1B O2AB 55(88) 2_554 . . . ?
C1AB Fe1 N1B O2AB 55(88) 2_554 . . . ?
C1AB Fe1 N1B O2AB -125(79) . . . . ?
P1 Fe1 N1B O2AB 146(88) 2_554 . . . ?
P1 Fe1 N1B O2AB -34(79) . . . . ?
N1B Fe1 P1 C31 -160.45(5) . . . . ?
N1 Fe1 P1 C31 79.47(7) 2_554 . . . ?
C1AB Fe1 P1 C31 79.47(7) 2_554 . . . ?
C1AB Fe1 P1 C31 -40.34(7) . . . . ?
P1 Fe1 P1 C31 19.55(5) 2_554 . . . ?
N1B Fe1 P1 C11 -40.63(5) . . . . ?
N1 Fe1 P1 C11 -160.71(7) 2_554 . . . ?
C1AB Fe1 P1 C11 -160.71(7) 2_554 . . . ?
C1AB Fe1 P1 C11 79.48(7) . . . . ?
P1 Fe1 P1 C11 139.37(5) 2_554 . . . ?
N1B Fe1 P1 C24 78.47(5) . . . 2_554 ?
N1 Fe1 P1 C24 -41.61(6) 2_554 . . 2_554 ?
C1AB Fe1 P1 C24 -41.61(6) 2_554 . . 2_554 ?
C1AB Fe1 P1 C24 -161.42(6) . . . 2_554 ?
P1 Fe1 P1 C24 -101.53(5) 2_554 . . 2_554 ?
C31 P1 C11 C12 74.06(12) . . . . ?
C24 P1 C11 C12 -177.15(11) 2_554 . . . ?
Fe1 P1 C11 C12 -51.57(12) . . . . ?
P1 C11 C12 C13 175.73(11) . . . . ?
C11 C12 C13 C14 -57.72(18) . . . . ?
C12 C13 C14 C15 -159.61(13) . . . . ?
C13 C14 C15 C16 69.14(18) . . . . ?
C14 C15 C16 C17 60.20(18) . . . . ?
C15 C16 C17 C18 176.19(12) . . . . ?
C16 C17 C18 C19 -179.00(12) . . . . ?
C17 C18 C19 C20 -60.85(18) . . . . ?
C18 C19 C20 C21 -57.77(19) . . . . ?
C19 C20 C21 C22 -172.49(13) . . . . ?
C20 C21 C22 C23 -62.70(17) . . . . ?
C21 C22 C23 C24 -170.03(12) . . . . ?
C22 C23 C24 P1 -175.68(10) . . . 2_554 ?
C11 P1 C31 C32 -179.00(11) . . . . ?
C24 P1 C31 C32 72.90(12) 2_554 . . . ?
Fe1 P1 C31 C32 -53.95(12) . . . . ?
P1 C31 C32 C33 168.92(10) . . . . ?
C31 C32 C33 C34 -176.44(12) . . . . ?
C32 C33 C34 C35 177.11(13) . . . . ?
C33 C34 C35 C36 177.63(14) . . . . ?
C34 C35 C36 C37 57.6(2) . . . . ?
C35 C36 C37 C37 60.75(14) . . . 2_554 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_ds01
_database_code_depnum_ccdc_archive 'CCDC 1499243'
_audit_update_record             
;
2016-08-15 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H84 Br Fe N O2 P2'
_chemical_formula_weight         844.81

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'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   21.2190(8)
_cell_length_b                   13.9660(8)
_cell_length_c                   18.1727(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.002(4)
_cell_angle_gamma                90.00
_cell_volume                     4616.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    280
_cell_measurement_theta_min      0.848
_cell_measurement_theta_max      0.909

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6974
_exptl_absorpt_correction_T_max  0.6974
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'BrukerAXS KappaCCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39777
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         27.57
_reflns_number_total             5278
_reflns_number_gt                4026
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL NT'
_computing_publication_material  'SHELXTL NT'

_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)+(0.0830P)²+27.0355P] 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         5278
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1774
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Fe1 Fe 1.0000 -0.01403(5) 0.7500 0.01927(19) Uani 1 2 d S . .
Br1 Br 1.0000 0.16443(13) 0.7500 0.0231(3) Uani 0.33 2 d SP . .
Br2 Br 0.99324(9) -0.10178(12) 0.86742(11) 0.0237(3) Uani 0.33 1 d P . .
P1 P 0.87537(4) -0.01665(6) 0.66820(5) 0.0180(2) Uani 1 1 d . . .
C1B C 0.83516(19) 0.0727(2) 0.5813(2) 0.0216(7) Uani 1 1 d . . .
H1BA H 0.7818 0.0602 0.5448 0.026 Uiso 1 1 calc R . .
H1BB H 0.8412 0.1371 0.6070 0.026 Uiso 1 1 calc R . .
C1C C 0.82783(18) 0.0063(2) 0.7265(2) 0.0203(7) Uani 1 1 d . . .
H1CA H 0.7747 0.0142 0.6846 0.024 Uiso 1 1 calc R . .
H1CB H 0.8338 -0.0501 0.7626 0.024 Uiso 1 1 calc R . .
C1A C 0.83645(18) -0.1299(2) 0.6125(2) 0.0214(7) Uani 1 1 d . . .
H1AA H 0.7823 -0.1272 0.5851 0.026 Uiso 1 1 calc R . .
H1AB H 0.8478 -0.1373 0.5664 0.026 Uiso 1 1 calc R . .
C2B C 0.8688(2) 0.0735(3) 0.5246(2) 0.0253(7) Uani 1 1 d . . .
H2BA H 0.8600 0.0105 0.4959 0.030 Uiso 1 1 calc R . .
H2BB H 0.9227 0.0822 0.5615 0.030 Uiso 1 1 calc R . .
C2A C 0.86495(19) -0.2181(2) 0.6709(2) 0.0230(7) Uani 1 1 d . . .
H2AA H 0.9192 -0.2139 0.7072 0.028 Uiso 1 1 calc R . .
H2AB H 0.8449 -0.2175 0.7094 0.028 Uiso 1 1 calc R . .
C2C C 0.85612(19) 0.0957(2) 0.7840(2) 0.0219(7) Uani 1 1 d . . .
H2CA H 0.9083 0.0857 0.8290 0.026 Uiso 1 1 calc R . .
H2CB H 0.8538 0.1513 0.7489 0.026 Uiso 1 1 calc R . .
C3C C 0.8122(2) 0.1181(3) 0.8266(2) 0.0241(7) Uani 1 1 d . . .
H3CA H 0.8065 0.0588 0.8526 0.029 Uiso 1 1 calc R . .
H3CB H 0.7624 0.1401 0.7824 0.029 Uiso 1 1 calc R . .
C3A C 0.84448(19) -0.3128(2) 0.6218(2) 0.0222(7) Uani 1 1 d . . .
H3AA H 0.7903 -0.3196 0.5888 0.027 Uiso 1 1 calc R . .
H3AB H 0.8617 -0.3122 0.5805 0.027 Uiso 1 1 calc R . .
C3B C 0.8382(2) 0.1520(3) 0.4561(2) 0.0275(8) Uani 1 1 d . . .
H3BA H 0.8630 0.1483 0.4227 0.033 Uiso 1 1 calc R . .
H3BB H 0.7851 0.1402 0.4161 0.033 Uiso 1 1 calc R . .
C4B C 0.8482(2) 0.2526(3) 0.4935(2) 0.0255(7) Uani 1 1 d . . .
H4BA H 0.8113 0.2628 0.5106 0.031 Uiso 1 1 calc R . .
H4BB H 0.8975 0.2569 0.5460 0.031 Uiso 1 1 calc R . .
C4A C 0.8782(2) -0.3979(3) 0.6818(2) 0.0249(7) Uani 1 1 d . . .
H4AA H 0.8598 -0.3987 0.7221 0.030 Uiso 1 1 calc R . .
H4AB H 0.9322 -0.3891 0.7162 0.030 Uiso 1 1 calc R . .
C4C C 0.8489(2) 0.1955(3) 0.8968(2) 0.0258(8) Uani 1 1 d . . .
H4CA H 0.8198 0.2037 0.9249 0.031 Uiso 1 1 calc R . .
H4CB H 0.8986 0.1732 0.9409 0.031 Uiso 1 1 calc R . .
C5B C 0.8405(2) 0.3325(3) 0.4322(2) 0.0262(8) Uani 1 1 d . . .
H5BA H 0.8373 0.3946 0.4564 0.031 Uiso 1 1 calc R . .
H5BB H 0.7940 0.3233 0.3769 0.031 Uiso 1 1 calc R . .
C5A C 0.8618(2) -0.4951(3) 0.6366(2) 0.0320(9) Uani 1 1 d . . .
H5AA H 0.8078 -0.5025 0.5996 0.038 Uiso 1 1 calc R . .
H5AB H 0.8826 -0.4957 0.5988 0.038 Uiso 1 1 calc R . .
C5C C 0.8557(2) 0.2922(3) 0.8625(2) 0.0252(7) Uani 1 1 d . . .
H5CA H 0.8072 0.3102 0.8129 0.030 Uiso 1 1 calc R . .
H5CB H 0.8903 0.2858 0.8415 0.030 Uiso 1 1 calc R . .
C6A C 0.8921(3) -0.5804(3) 0.6971(3) 0.0386(10) Uani 1 1 d . . .
H6AA H 0.8833 -0.6387 0.6621 0.046 Uiso 1 1 calc R . .
H6AB H 0.8634 -0.5871 0.7258 0.046 Uiso 1 1 calc R . .
C6C C 0.8829(2) 0.3733(3) 0.9298(3) 0.0330(9) Uani 1 1 d . . .
H6CA H 0.8866 0.4330 0.9029 0.040 Uiso 1 1 calc R . .
H6CB H 0.8456 0.3840 0.9462 0.040 Uiso 1 1 calc R . .
C6B C 0.9039(2) 0.3373(3) 0.4152(2) 0.0310(8) Uani 1 1 d . . .
H6BA H 0.8949 0.3905 0.3748 0.037 Uiso 1 1 calc R . .
H6BB H 0.9054 0.2770 0.3874 0.037 Uiso 1 1 calc R . .
C7C C 0.9573(2) 0.3545(3) 1.0114(3) 0.0371(10) Uani 1 1 d . . .
H7CA H 0.9652 0.4045 1.0540 0.045 Uiso 1 1 calc R . .
H7CB H 0.9543 0.2922 1.0355 0.045 Uiso 1 1 calc R . .
C7A C 0.9767(3) -0.5779(3) 0.7693(3) 0.0491(13) Uani 1 1 d . . .
H7AA H 0.9871 -0.5197 0.8049 0.059 Uiso 1 1 calc R . .
H7AB H 0.9888 -0.6344 0.8071 0.059 Uiso 1 1 calc R . .
C7B C 0.9790(2) 0.3525(4) 0.4979(3) 0.0420(11) Uani 1 1 d . . .
H7BA H 0.9772 0.4138 0.5241 0.050 Uiso 1 1 calc R . .
H7BB H 0.9861 0.3008 0.5387 0.050 Uiso 1 1 calc R . .
N10 N 1.0000 0.1085(5) 0.7500 0.0344(10) Uiso 1 2 d S . .
C20 C 0.9963(5) -0.0733(7) 0.8272(6) 0.0344(10) Uiso 0.50 1 d P . .
O20 O 0.9943(9) -0.1112(13) 0.8751(11) 0.083(3) Uiso 0.50 1 d P . .
O10 O 0.9953(7) 0.1949(8) 0.7223(6) 0.083(3) Uiso 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C20 1.666(11) 2_756 ?
Fe1 C20 1.666(11) . ?
Fe1 N10 1.711(7) . ?
Fe1 P1 2.2705(8) 2_756 ?
Fe1 P1 2.2705(8) . ?
Fe1 Br1 2.492(2) . ?
Fe1 Br2 2.5280(19) 2_756 ?
Fe1 Br2 2.5280(19) . ?
Br1 O10 0.627(10) . ?
Br1 O10 0.627(10) 2_756 ?
Br1 N10 0.782(6) . ?
Br2 C20 0.863(11) . ?
P1 C1C 1.829(3) . ?
P1 C1A 1.829(3) . ?
P1 C1B 1.842(3) . ?
C1B C2B 1.527(5) . ?
C1C C2C 1.538(5) . ?
C1A C2A 1.532(5) . ?
C2B C3B 1.529(5) . ?
C2A C3A 1.527(5) . ?
C2C C3C 1.520(5) . ?
C3C C4C 1.542(5) . ?
C3A C4A 1.520(5) . ?
C3B C4B 1.527(5) . ?
C4B C5B 1.527(5) . ?
C4A C5A 1.531(5) . ?
C4C C5C 1.525(5) . ?
C5B C6B 1.529(5) . ?
C5A C6A 1.521(6) . ?
C5C C6C 1.545(5) . ?
C6A C7A 1.587(7) . ?
C6C C7C 1.533(6) . ?
C6B C7B 1.542(6) . ?
C7C C7B 1.447(6) 2_756 ?
C7A C7A 1.476(10) 2_756 ?
C7B C7C 1.447(6) 2_756 ?
N10 O10 1.292(11) . ?
N10 O10 1.292(11) 2_756 ?
C20 O20 1.038(18) . ?
O10 O10 0.92(2) 2_756 ?

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
C20 Fe1 C20 120.4(6) 2_756 . ?
C20 Fe1 N10 119.8(3) 2_756 . ?
C20 Fe1 N10 119.8(3) . . ?
C20 Fe1 P1 89.9(3) 2_756 2_756 ?
C20 Fe1 P1 89.2(3) . 2_756 ?
N10 Fe1 P1 90.92(3) . 2_756 ?
C20 Fe1 P1 89.2(3) 2_756 . ?
C20 Fe1 P1 89.9(3) . . ?
N10 Fe1 P1 90.92(3) . . ?
P1 Fe1 P1 178.16(6) 2_756 . ?
C20 Fe1 Br1 119.8(3) 2_756 . ?
C20 Fe1 Br1 119.8(3) . . ?
N10 Fe1 Br1 0.000(1) . . ?
P1 Fe1 Br1 90.92(3) 2_756 . ?
P1 Fe1 Br1 90.92(3) . . ?
C20 Fe1 Br2 0.9(3) 2_756 2_756 ?
C20 Fe1 Br2 121.2(3) . 2_756 ?
N10 Fe1 Br2 119.00(4) . 2_756 ?
P1 Fe1 Br2 89.51(4) 2_756 2_756 ?
P1 Fe1 Br2 89.59(4) . 2_756 ?
Br1 Fe1 Br2 119.00(4) . 2_756 ?
C20 Fe1 Br2 121.2(3) 2_756 . ?
C20 Fe1 Br2 0.9(3) . . ?
N10 Fe1 Br2 119.00(4) . . ?
P1 Fe1 Br2 89.59(4) 2_756 . ?
P1 Fe1 Br2 89.51(4) . . ?
Br1 Fe1 Br2 119.00(4) . . ?
Br2 Fe1 Br2 122.01(8) 2_756 . ?
O10 Br1 O10 94(2) . 2_756 ?
O10 Br1 N10 132.8(10) . . ?
O10 Br1 N10 132.8(10) 2_756 . ?
O10 Br1 Fe1 132.8(10) . . ?
O10 Br1 Fe1 132.8(10) 2_756 . ?
N10 Br1 Fe1 0.000(2) . . ?
C20 Br2 Fe1 1.8(6) . . ?
C1C P1 C1A 104.19(16) . . ?
C1C P1 C1B 103.17(16) . . ?
C1A P1 C1B 103.54(16) . . ?
C1C P1 Fe1 114.95(11) . . ?
C1A P1 Fe1 114.69(11) . . ?
C1B P1 Fe1 114.80(12) . . ?
C2B C1B P1 114.3(2) . . ?
C2C C1C P1 113.4(2) . . ?
C2A C1A P1 114.1(2) . . ?
C1B C2B C3B 113.8(3) . . ?
C3A C2A C1A 113.6(3) . . ?
C3C C2C C1C 112.7(3) . . ?
C2C C3C C4C 112.6(3) . . ?
C4A C3A C2A 111.8(3) . . ?
C4B C3B C2B 113.2(3) . . ?
C5B C4B C3B 114.2(3) . . ?
C3A C4A C5A 114.6(3) . . ?
C5C C4C C3C 113.4(3) . . ?
C4B C5B C6B 114.0(3) . . ?
C6A C5A C4A 114.3(3) . . ?
C4C C5C C6C 113.6(3) . . ?
C5A C6A C7A 117.2(3) . . ?
C7C C6C C5C 114.7(3) . . ?
C5B C6B C7B 112.5(3) . . ?
C7B C7C C6C 116.6(4) 2_756 . ?
C7A C7A C6A 110.9(5) 2_756 . ?
C7C C7B C6B 116.5(4) 2_756 . ?
Br1 N10 O10 20.9(5) . . ?
Br1 N10 O10 20.9(5) . 2_756 ?
O10 N10 O10 41.8(9) . 2_756 ?
Br1 N10 Fe1 180.000(1) . . ?
O10 N10 Fe1 159.1(5) . . ?
O10 N10 Fe1 159.1(5) 2_756 . ?
Br2 C20 O20 3.6(11) . . ?
Br2 C20 Fe1 177.3(9) . . ?
O20 C20 Fe1 179.1(14) . . ?
Br1 O10 O10 42.8(10) . 2_756 ?
Br1 O10 N10 26.4(6) . . ?
O10 O10 N10 69.1(5) 2_756 . ?

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
C20 Fe1 Br1 O10 13.5(16) 2_756 . . . ?
C20 Fe1 Br1 O10 -166.5(16) . . . . ?
N10 Fe1 Br1 O10 0(100) . . . . ?
P1 Fe1 Br1 O10 103.9(16) 2_756 . . . ?
P1 Fe1 Br1 O10 -76.1(16) . . . . ?
Br2 Fe1 Br1 O10 14.0(16) 2_756 . . . ?
Br2 Fe1 Br1 O10 -166.0(16) . . . . ?
C20 Fe1 Br1 O10 -166.5(16) 2_756 . . 2_756 ?
C20 Fe1 Br1 O10 13.5(16) . . . 2_756 ?
N10 Fe1 Br1 O10 0(100) . . . 2_756 ?
P1 Fe1 Br1 O10 -76.1(16) 2_756 . . 2_756 ?
P1 Fe1 Br1 O10 103.9(16) . . . 2_756 ?
Br2 Fe1 Br1 O10 -166.0(16) 2_756 . . 2_756 ?
Br2 Fe1 Br1 O10 14.0(16) . . . 2_756 ?
C20 Fe1 Br1 N10 0(100) 2_756 . . . ?
C20 Fe1 Br1 N10 0(100) . . . . ?
P1 Fe1 Br1 N10 0(100) 2_756 . . . ?
P1 Fe1 Br1 N10 0(100) . . . . ?
Br2 Fe1 Br1 N10 0(100) 2_756 . . . ?
Br2 Fe1 Br1 N10 0(100) . . . . ?
C20 Fe1 Br2 C20 29(21) 2_756 . . . ?
N10 Fe1 Br2 C20 -152(21) . . . . ?
P1 Fe1 Br2 C20 -61(21) 2_756 . . . ?
P1 Fe1 Br2 C20 117(21) . . . . ?
Br1 Fe1 Br2 C20 -152(21) . . . . ?
Br2 Fe1 Br2 C20 28(21) 2_756 . . . ?
C20 Fe1 P1 C1C 161.8(3) 2_756 . . . ?
C20 Fe1 P1 C1C 41.4(3) . . . . ?
N10 Fe1 P1 C1C -78.43(12) . . . . ?
P1 Fe1 P1 C1C 101.57(13) 2_756 . . . ?
Br1 Fe1 P1 C1C -78.43(12) . . . . ?
Br2 Fe1 P1 C1C 162.57(13) 2_756 . . . ?
Br2 Fe1 P1 C1C 40.56(13) . . . . ?
C20 Fe1 P1 C1A 41.0(3) 2_756 . . . ?
C20 Fe1 P1 C1A -79.4(3) . . . . ?
N10 Fe1 P1 C1A 160.80(13) . . . . ?
P1 Fe1 P1 C1A -19.20(13) 2_756 . . . ?
Br1 Fe1 P1 C1A 160.80(13) . . . . ?
Br2 Fe1 P1 C1A 41.81(13) 2_756 . . . ?
Br2 Fe1 P1 C1A -80.21(13) . . . . ?
C20 Fe1 P1 C1B -78.8(3) 2_756 . . . ?
C20 Fe1 P1 C1B 160.8(3) . . . . ?
N10 Fe1 P1 C1B 41.04(12) . . . . ?
P1 Fe1 P1 C1B -138.97(13) 2_756 . . . ?
Br1 Fe1 P1 C1B 41.04(13) . . . . ?
Br2 Fe1 P1 C1B -77.96(13) 2_756 . . . ?
Br2 Fe1 P1 C1B 160.03(13) . . . . ?
C1C P1 C1B C2B 176.6(3) . . . . ?
C1A P1 C1B C2B -75.0(3) . . . . ?
Fe1 P1 C1B C2B 50.8(3) . . . . ?
C1A P1 C1C C2C 175.8(2) . . . . ?
C1B P1 C1C C2C -76.3(3) . . . . ?
Fe1 P1 C1C C2C 49.5(3) . . . . ?
C1C P1 C1A C2A -75.5(3) . . . . ?
C1B P1 C1A C2A 176.9(3) . . . . ?
Fe1 P1 C1A C2A 51.0(3) . . . . ?
P1 C1B C2B C3B -176.5(3) . . . . ?
P1 C1A C2A C3A -168.4(2) . . . . ?
P1 C1C C2C C3C 175.6(2) . . . . ?
C1C C2C C3C C4C 169.3(3) . . . . ?
C1A C2A C3A C4A 176.1(3) . . . . ?
C1B C2B C3B C4B 57.9(4) . . . . ?
C2B C3B C4B C5B 162.1(3) . . . . ?
C2A C3A C4A C5A -178.2(3) . . . . ?
C2C C3C C4C C5C 62.5(4) . . . . ?
C3B C4B C5B C6B -70.3(4) . . . . ?
C3A C4A C5A C6A -176.8(3) . . . . ?
C3C C4C C5C C6C 172.3(3) . . . . ?
C4A C5A C6A C7A -52.0(5) . . . . ?
C4C C5C C6C C7C 57.4(5) . . . . ?
C4B C5B C6B C7B -59.0(5) . . . . ?
C5C C6C C7C C7B 68.0(5) . . . 2_756 ?
C5A C6A C7A C7A -63.6(4) . . . 2_756 ?
C5B C6B C7B C7C 177.8(4) . . . 2_756 ?
O10 Br1 N10 O10 180.000(14) 2_756 . . . ?
Fe1 Br1 N10 O10 0(100) . . . . ?
O10 Br1 N10 O10 180.000(14) . . . 2_756 ?
Fe1 Br1 N10 O10 0(100) . . . 2_756 ?
O10 Br1 N10 Fe1 0(100) . . . . ?
O10 Br1 N10 Fe1 0(100) 2_756 . . . ?
C20 Fe1 N10 Br1 0(100) 2_756 . . . ?
C20 Fe1 N10 Br1 0(100) . . . . ?
P1 Fe1 N10 Br1 0(100) 2_756 . . . ?
P1 Fe1 N10 Br1 0(100) . . . . ?
Br2 Fe1 N10 Br1 0(100) 2_756 . . . ?
Br2 Fe1 N10 Br1 0(100) . . . . ?
C20 Fe1 N10 O10 13.5(16) 2_756 . . . ?
C20 Fe1 N10 O10 -166.5(16) . . . . ?
P1 Fe1 N10 O10 103.9(16) 2_756 . . . ?
P1 Fe1 N10 O10 -76.1(16) . . . . ?
Br1 Fe1 N10 O10 0(100) . . . . ?
Br2 Fe1 N10 O10 14.0(16) 2_756 . . . ?
Br2 Fe1 N10 O10 -166.0(16) . . . . ?
C20 Fe1 N10 O10 -166.5(16) 2_756 . . 2_756 ?
C20 Fe1 N10 O10 13.5(16) . . . 2_756 ?
P1 Fe1 N10 O10 -76.1(16) 2_756 . . 2_756 ?
P1 Fe1 N10 O10 103.9(16) . . . 2_756 ?
Br1 Fe1 N10 O10 0(100) . . . 2_756 ?
Br2 Fe1 N10 O10 -166.0(16) 2_756 . . 2_756 ?
Br2 Fe1 N10 O10 14.0(16) . . . 2_756 ?
Fe1 Br2 C20 O20 -179(100) . . . . ?
C20 Fe1 C20 Br2 -152(21) 2_756 . . . ?
N10 Fe1 C20 Br2 28(21) . . . . ?
P1 Fe1 C20 Br2 119(21) 2_756 . . . ?
P1 Fe1 C20 Br2 -63(21) . . . . ?
Br1 Fe1 C20 Br2 28(21) . . . . ?
Br2 Fe1 C20 Br2 -152(21) 2_756 . . . ?
C20 Fe1 C20 O20 23(99) 2_756 . . . ?
N10 Fe1 C20 O20 -157(100) . . . . ?
P1 Fe1 C20 O20 -66(99) 2_756 . . . ?
P1 Fe1 C20 O20 112(99) . . . . ?
Br1 Fe1 C20 O20 -157(100) . . . . ?
Br2 Fe1 C20 O20 23(100) 2_756 . . . ?
Br2 Fe1 C20 O20 175(100) . . . . ?
N10 Br1 O10 O10 180.000(7) . . . 2_756 ?
Fe1 Br1 O10 O10 180.000(7) . . . 2_756 ?
O10 Br1 O10 N10 180.000(13) 2_756 . . . ?
Fe1 Br1 O10 N10 0.000(8) . . . . ?
O10 N10 O10 Br1 0.000(13) 2_756 . . . ?
Fe1 N10 O10 Br1 180.000(16) . . . . ?
Br1 N10 O10 O10 0.000(10) . . . 2_756 ?
Fe1 N10 O10 O10 180.000(14) . . . 2_756 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.200
_refine_diff_density_min         -2.179
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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_ds02
_database_code_depnum_ccdc_archive 'CCDC 1499244'
_audit_update_record             
;
2016-08-15 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H84 Cl Fe N O2 P2'
_chemical_formula_sum            'C43 H84 Cl Fe N O2 P2'
_chemical_formula_weight         800.35

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   21.4367(4)
_cell_length_b                   13.8586(4)
_cell_length_c                   18.3518(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.4590(10)
_cell_angle_gamma                90.00
_cell_volume                     4600.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5268
_cell_measurement_theta_min      0.848
_cell_measurement_theta_max      0.909

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8476
_exptl_absorpt_correction_T_max  0.9086
_exptl_absorpt_process_details   Scalepack

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9763
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         27.44
_reflns_number_total             5244
_reflns_number_gt                4135
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL NT'
_computing_publication_material  'SHELXTL NT'

_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)+(0.0847P)²+7.0671P] 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         5244
_refine_ls_number_parameters     234
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1612
_refine_ls_wR_factor_gt          0.1496
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -1.0000 0.48534(4) -0.7500 0.03038(16) Uani 1 2 d SD . .
P1 P -0.87550(3) 0.48238(5) -0.66929(4) 0.02779(17) Uani 1 1 d . . .
C11 C -0.83442(14) 0.57252(19) -0.58297(16) 0.0342(5) Uani 1 1 d . . .
H11A H -0.7805 0.5610 -0.5464 0.041 Uiso 1 1 calc R . .
H11B H -0.8420 0.6373 -0.6092 0.041 Uiso 1 1 calc R . .
C12 C -0.86613(16) 0.5719(2) -0.52575(17) 0.0393(6) Uani 1 1 d . . .
H12A H -0.8559 0.5083 -0.4969 0.047 Uiso 1 1 calc R . .
H12B H -0.9205 0.5795 -0.5628 0.047 Uiso 1 1 calc R . .
C13 C -0.83502(16) 0.6509(2) -0.45690(17) 0.0424(6) Uani 1 1 d . . .
H13A H -0.8587 0.6458 -0.4233 0.051 Uiso 1 1 calc R . .
H13B H -0.7814 0.6398 -0.4167 0.051 Uiso 1 1 calc R . .
C14 C -0.84676(15) 0.7523(2) -0.49363(17) 0.0378(6) Uani 1 1 d . . .
H14A H -0.8960 0.7555 -0.5480 0.045 Uiso 1 1 calc R . .
H14B H -0.8092 0.7652 -0.5081 0.045 Uiso 1 1 calc R . .
C15 C -0.84198(16) 0.8317(2) -0.43282(19) 0.0432(6) Uani 1 1 d . . .
H15A H -0.7951 0.8239 -0.3762 0.052 Uiso 1 1 calc R . .
H15B H -0.8402 0.8950 -0.4566 0.052 Uiso 1 1 calc R . .
C16 C -0.90567(15) 0.8328(2) -0.41832(17) 0.0415(6) Uani 1 1 d . . .
H16A H -0.9060 0.7710 -0.3915 0.050 Uiso 1 1 calc R . .
H16B H -0.8973 0.8853 -0.3774 0.050 Uiso 1 1 calc R . .
C17 C -0.98054(15) 0.8472(2) -0.50094(17) 0.0399(6) Uani 1 1 d . . .
H17A H -0.9906 0.7919 -0.5400 0.048 Uiso 1 1 calc R . .
H17B H -0.9789 0.9063 -0.5302 0.048 Uiso 1 1 calc R . .
C18 C -1.04357(16) 0.8562(2) -0.48584(18) 0.0422(6) Uani 1 1 d . . .
H18A H -1.0329 0.9106 -0.4458 0.051 Uiso 1 1 calc R . .
H18B H -1.0458 0.7965 -0.4576 0.051 Uiso 1 1 calc R . .
C21 C -0.82984(14) 0.50479(19) -0.72801(16) 0.0330(5) Uani 1 1 d . . .
H21A H -0.7761 0.5121 -0.6857 0.040 Uiso 1 1 calc R . .
H21B H -0.8370 0.4478 -0.7643 0.040 Uiso 1 1 calc R . .
C22 C -0.85806(14) 0.59435(19) -0.78568(16) 0.0348(5) Uani 1 1 d . . .
H22A H -0.9109 0.5851 -0.8311 0.042 Uiso 1 1 calc R . .
H22B H -0.8543 0.6508 -0.7505 0.042 Uiso 1 1 calc R . .
C23 C -0.81491(15) 0.6151(2) -0.82841(17) 0.0387(6) Uani 1 1 d . . .
H23A H -0.8110 0.5549 -0.8547 0.046 Uiso 1 1 calc R . .
H23B H -0.7642 0.6356 -0.7835 0.046 Uiso 1 1 calc R . .
C24 C -0.85045(15) 0.6934(2) -0.89810(17) 0.0397(6) Uani 1 1 d . . .
H24A H -0.8216 0.6997 -0.9256 0.048 Uiso 1 1 calc R . .
H24B H -0.9010 0.6725 -0.9431 0.048 Uiso 1 1 calc R . .
C25 C -0.85499(15) 0.7917(2) -0.86470(17) 0.0398(6) Uani 1 1 d . . .
H25A H -0.8056 0.8084 -0.8143 0.048 Uiso 1 1 calc R . .
H25B H -0.8894 0.7874 -0.8445 0.048 Uiso 1 1 calc R . .
C26 C -0.88071(17) 0.8728(2) -0.93095(19) 0.0454(7) Uani 1 1 d . . .
H26A H -0.8434 0.8817 -0.9465 0.054 Uiso 1 1 calc R . .
H26B H -0.8828 0.9334 -0.9038 0.054 Uiso 1 1 calc R . .
C31 C -0.83652(13) 0.36812(19) -0.61399(15) 0.0341(5) Uani 1 1 d . . .
H31A H -0.7821 0.3712 -0.5846 0.041 Uiso 1 1 calc R . .
H31B H -0.8482 0.3598 -0.5690 0.041 Uiso 1 1 calc R . .
C32 C -0.86435(15) 0.28028(19) -0.67276(16) 0.0377(6) Uani 1 1 d . . .
H32A H -0.9188 0.2848 -0.7115 0.045 Uiso 1 1 calc R . .
H32B H -0.8432 0.2812 -0.7093 0.045 Uiso 1 1 calc R . .
C33 C -0.84500(13) 0.18479(19) -0.62484(15) 0.0329(5) Uani 1 1 d . . .
H33A H -0.7905 0.1779 -0.5890 0.039 Uiso 1 1 calc R . .
H33B H -0.8634 0.1851 -0.5855 0.039 Uiso 1 1 calc R . .
C34 C -0.87756(15) 0.09884(19) -0.68498(16) 0.0363(6) Uani 1 1 d . . .
H34A H -0.8569 0.0970 -0.7219 0.044 Uiso 1 1 calc R . .
H34B H -0.9316 0.1083 -0.7232 0.044 Uiso 1 1 calc R . .
C35 C -0.86342(17) 0.0019(2) -0.63983(18) 0.0408(6) Uani 1 1 d . . .
H35A H -0.8095 -0.0062 -0.5991 0.049 Uiso 1 1 calc R . .
H35B H -0.8867 0.0021 -0.6056 0.049 Uiso 1 1 calc R . .
C36 C -0.89268(18) -0.0836(2) -0.70090(19) 0.0476(7) Uani 1 1 d . . .
H36A H -0.8814 -0.1433 -0.6663 0.057 Uiso 1 1 calc R . .
H36B H -0.8658 -0.0872 -0.7310 0.057 Uiso 1 1 calc R . .
C37 C -0.97561(18) -0.0813(2) -0.76873(18) 0.0442(7) Uani 1 1 d . . .
H37A H -0.9885 -0.1382 -0.8069 0.053 Uiso 1 1 calc R . .
H37B H -0.9868 -0.0229 -0.8047 0.053 Uiso 1 1 calc R . .
Cl2 Cl -1.00365(18) 0.3986(3) -0.6415(2) 0.0408(5) Uani 0.33 1 d PD . .
Cl1 Cl -1.0000 0.6553(4) -0.7500 0.0408(5) Uani 0.33 2 d SPD . .
C10 C -1.0000 0.6053(4) -0.7500 0.0448(10) Uani 1 2 d SD . .
N20 N -1.0031(3) 0.4235(4) -0.6677(4) 0.0448(10) Uani 0.50 1 d PD . .
O10 O -0.9885(3) 0.6895(4) -0.7236(4) 0.087(2) Uani 0.50 1 d PD . .
O20 O -1.0034(5) 0.3938(7) -0.6194(5) 0.087(2) Uani 0.50 1 d PD . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C10 1.663(6) . ?
Fe1 N20 1.769(6) 2_353 ?
Fe1 N20 1.769(6) . ?
Fe1 P1 2.2527(6) . ?
Fe1 P1 2.2527(6) 2_353 ?
Fe1 Cl2 2.363(4) . ?
Fe1 Cl2 2.363(4) 2_353 ?
Fe1 Cl1 2.356(6) . ?
P1 C31 1.824(3) . ?
P1 C21 1.830(3) . ?
P1 C11 1.830(3) . ?
C11 C12 1.527(4) . ?
C12 C13 1.528(4) . ?
C13 C14 1.521(4) . ?
C14 C15 1.531(4) . ?
C15 C16 1.525(4) . ?
C16 C17 1.517(4) . ?
C17 C18 1.523(4) . ?
C18 C26 1.536(4) 2_353 ?
C21 C22 1.529(4) . ?
C22 C23 1.527(3) . ?
C23 C24 1.532(4) . ?
C24 C25 1.517(4) . ?
C25 C26 1.526(4) . ?
C26 C18 1.536(4) 2_353 ?
C31 C32 1.520(4) . ?
C32 C33 1.518(3) . ?
C33 C34 1.516(4) . ?
C34 C35 1.521(4) . ?
C35 C36 1.516(4) . ?
C36 C37 1.528(5) . ?
C37 C37 1.529(6) 2_353 ?
Cl2 N20 0.597(6) . ?
Cl1 O10 0.627(5) . ?
Cl1 O10 0.627(5) 2_353 ?
Cl1 C10 0.692(4) . ?
C10 O10 1.237(6) . ?
C10 O10 1.237(6) 2_353 ?
N20 O20 0.981(10) . ?
O10 O10 0.820(14) 2_353 ?

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 Fe1 N20 119.0(2) . 2_353 ?
C10 Fe1 N20 119.0(2) . . ?
N20 Fe1 N20 122.0(4) 2_353 . ?
C10 Fe1 P1 91.04(2) . . ?
N20 Fe1 P1 88.7(2) 2_353 . ?
N20 Fe1 P1 90.2(2) . . ?
C10 Fe1 P1 91.04(2) . 2_353 ?
N20 Fe1 P1 90.2(2) 2_353 2_353 ?
N20 Fe1 P1 88.7(2) . 2_353 ?
P1 Fe1 P1 177.91(4) . 2_353 ?
C10 Fe1 Cl2 120.59(9) . . ?
N20 Fe1 Cl2 120.4(2) 2_353 . ?
N20 Fe1 Cl2 1.6(2) . . ?
P1 Fe1 Cl2 90.00(8) . . ?
P1 Fe1 Cl2 88.94(8) 2_353 . ?
C10 Fe1 Cl2 120.59(9) . 2_353 ?
N20 Fe1 Cl2 1.6(2) 2_353 2_353 ?
N20 Fe1 Cl2 120.4(2) . 2_353 ?
P1 Fe1 Cl2 88.94(8) . 2_353 ?
P1 Fe1 Cl2 90.00(8) 2_353 2_353 ?
Cl2 Fe1 Cl2 118.81(18) . 2_353 ?
C10 Fe1 Cl1 0.000(1) . . ?
N20 Fe1 Cl1 119.0(2) 2_353 . ?
N20 Fe1 Cl1 119.0(2) . . ?
P1 Fe1 Cl1 91.04(2) . . ?
P1 Fe1 Cl1 91.04(2) 2_353 . ?
Cl2 Fe1 Cl1 120.59(9) . . ?
Cl2 Fe1 Cl1 120.59(9) 2_353 . ?
C31 P1 C21 104.18(12) . . ?
C31 P1 C11 104.31(12) . . ?
C21 P1 C11 103.47(12) . . ?
C31 P1 Fe1 114.15(8) . . ?
C21 P1 Fe1 115.41(8) . . ?
C11 P1 Fe1 114.00(9) . . ?
C12 C11 P1 113.98(18) . . ?
C11 C12 C13 114.0(2) . . ?
C14 C13 C12 113.6(2) . . ?
C13 C14 C15 114.3(2) . . ?
C16 C15 C14 114.7(2) . . ?
C17 C16 C15 113.1(2) . . ?
C16 C17 C18 113.3(2) . . ?
C17 C18 C26 113.5(2) . 2_353 ?
C22 C21 P1 114.03(17) . . ?
C23 C22 C21 112.6(2) . . ?
C22 C23 C24 113.3(2) . . ?
C25 C24 C23 114.2(2) . . ?
C24 C25 C26 114.4(2) . . ?
C25 C26 C18 114.8(2) . 2_353 ?
C32 C31 P1 114.36(16) . . ?
C33 C32 C31 113.9(2) . . ?
C34 C33 C32 112.8(2) . . ?
C33 C34 C35 114.7(2) . . ?
C36 C35 C34 113.9(2) . . ?
C35 C36 C37 115.1(2) . . ?
C36 C37 C37 114.3(3) . 2_353 ?
N20 Cl2 Fe1 4.8(7) . . ?
O10 Cl1 O10 81.6(14) . 2_353 ?
O10 Cl1 C10 139.2(7) . . ?
O10 Cl1 C10 139.2(7) 2_353 . ?
O10 Cl1 Fe1 139.2(7) . . ?
O10 Cl1 Fe1 139.2(7) 2_353 . ?
C10 Cl1 Fe1 0.000(2) . . ?
Cl1 C10 O10 19.3(3) . . ?
Cl1 C10 O10 19.3(3) . 2_353 ?
O10 C10 O10 38.7(7) . 2_353 ?
Cl1 C10 Fe1 180.000(2) . . ?
O10 C10 Fe1 160.7(3) . . ?
O10 C10 Fe1 160.7(3) 2_353 . ?
Cl2 N20 O20 10.6(9) . . ?
Cl2 N20 Fe1 173.6(10) . . ?
O20 N20 Fe1 175.5(9) . . ?
Cl1 O10 O10 49.2(7) . 2_353 ?
Cl1 O10 C10 21.5(4) . . ?
O10 O10 C10 70.7(3) 2_353 . ?

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 Fe1 P1 C31 160.67(9) . . . . ?
N20 Fe1 P1 C31 -80.4(2) 2_353 . . . ?
N20 Fe1 P1 C31 41.7(2) . . . . ?
P1 Fe1 P1 C31 -19.33(9) 2_353 . . . ?
Cl2 Fe1 P1 C31 40.07(13) . . . . ?
Cl2 Fe1 P1 C31 -78.75(13) 2_353 . . . ?
Cl1 Fe1 P1 C31 160.67(9) . . . . ?
C10 Fe1 P1 C21 -78.66(10) . . . . ?
N20 Fe1 P1 C21 40.3(2) 2_353 . . . ?
N20 Fe1 P1 C21 162.3(2) . . . . ?
P1 Fe1 P1 C21 101.34(10) 2_353 . . . ?
Cl2 Fe1 P1 C21 160.74(13) . . . . ?
Cl2 Fe1 P1 C21 41.92(13) 2_353 . . . ?
Cl1 Fe1 P1 C21 -78.66(10) . . . . ?
C10 Fe1 P1 C11 40.93(9) . . . . ?
N20 Fe1 P1 C11 159.9(2) 2_353 . . . ?
N20 Fe1 P1 C11 -78.1(2) . . . . ?
P1 Fe1 P1 C11 -139.07(10) 2_353 . . . ?
Cl2 Fe1 P1 C11 -79.67(13) . . . . ?
Cl2 Fe1 P1 C11 161.51(13) 2_353 . . . ?
Cl1 Fe1 P1 C11 40.93(9) . . . . ?
C31 P1 C11 C12 -73.7(2) . . . . ?
C21 P1 C11 C12 177.55(19) . . . . ?
Fe1 P1 C11 C12 51.4(2) . . . . ?
P1 C11 C12 C13 -176.69(19) . . . . ?
C11 C12 C13 C14 57.9(3) . . . . ?
C12 C13 C14 C15 159.4(2) . . . . ?
C13 C14 C15 C16 -69.5(3) . . . . ?
C14 C15 C16 C17 -59.9(3) . . . . ?
C15 C16 C17 C18 -175.5(2) . . . . ?
C16 C17 C18 C26 178.8(2) . . . 2_353 ?
C31 P1 C21 C22 175.65(18) . . . . ?
C11 P1 C21 C22 -75.5(2) . . . . ?
Fe1 P1 C21 C22 49.7(2) . . . . ?
P1 C21 C22 C23 175.72(18) . . . . ?
C21 C22 C23 C24 170.0(2) . . . . ?
C22 C23 C24 C25 62.4(3) . . . . ?
C23 C24 C25 C26 172.3(2) . . . . ?
C24 C25 C26 C18 57.3(3) . . . 2_353 ?
C21 P1 C31 C32 -73.4(2) . . . . ?
C11 P1 C31 C32 178.41(19) . . . . ?
Fe1 P1 C31 C32 53.4(2) . . . . ?
P1 C31 C32 C33 -167.54(19) . . . . ?
C31 C32 C33 C34 176.3(2) . . . . ?
C32 C33 C34 C35 -176.6(2) . . . . ?
C33 C34 C35 C36 -176.7(2) . . . . ?
C34 C35 C36 C37 -58.0(4) . . . . ?
C35 C36 C37 C37 -61.4(3) . . . 2_353 ?
C10 Fe1 Cl2 N20 7(8) . . . . ?
N20 Fe1 Cl2 N20 -173(8) 2_353 . . . ?
P1 Fe1 Cl2 N20 99(8) . . . . ?
P1 Fe1 Cl2 N20 -83(8) 2_353 . . . ?
Cl2 Fe1 Cl2 N20 -173(8) 2_353 . . . ?
Cl1 Fe1 Cl2 N20 7(8) . . . . ?
C10 Fe1 Cl1 O10 0(100) . . . . ?
N20 Fe1 Cl1 O10 -147.4(12) 2_353 . . . ?
N20 Fe1 Cl1 O10 32.6(12) . . . . ?
P1 Fe1 Cl1 O10 -58.3(12) . . . . ?
P1 Fe1 Cl1 O10 121.7(12) 2_353 . . . ?
Cl2 Fe1 Cl1 O10 32.3(12) . . . . ?
Cl2 Fe1 Cl1 O10 -147.7(12) 2_353 . . . ?
C10 Fe1 Cl1 O10 0(100) . . . 2_353 ?
N20 Fe1 Cl1 O10 32.6(12) 2_353 . . 2_353 ?
N20 Fe1 Cl1 O10 -147.4(12) . . . 2_353 ?
P1 Fe1 Cl1 O10 121.7(12) . . . 2_353 ?
P1 Fe1 Cl1 O10 -58.3(12) 2_353 . . 2_353 ?
Cl2 Fe1 Cl1 O10 -147.7(12) . . . 2_353 ?
Cl2 Fe1 Cl1 O10 32.3(12) 2_353 . . 2_353 ?
N20 Fe1 Cl1 C10 0(100) 2_353 . . . ?
N20 Fe1 Cl1 C10 0(100) . . . . ?
P1 Fe1 Cl1 C10 0(100) . . . . ?
P1 Fe1 Cl1 C10 0(100) 2_353 . . . ?
Cl2 Fe1 Cl1 C10 0(100) . . . . ?
Cl2 Fe1 Cl1 C10 0(100) 2_353 . . . ?
O10 Cl1 C10 O10 179.999(6) 2_353 . . . ?
Fe1 Cl1 C10 O10 0(100) . . . . ?
O10 Cl1 C10 O10 180.001(6) . . . 2_353 ?
Fe1 Cl1 C10 O10 0(100) . . . 2_353 ?
O10 Cl1 C10 Fe1 0(100) . . . . ?
O10 Cl1 C10 Fe1 0(100) 2_353 . . . ?
N20 Fe1 C10 Cl1 0(100) 2_353 . . . ?
N20 Fe1 C10 Cl1 0(100) . . . . ?
P1 Fe1 C10 Cl1 0(100) . . . . ?
P1 Fe1 C10 Cl1 0(100) 2_353 . . . ?
Cl2 Fe1 C10 Cl1 0(100) . . . . ?
Cl2 Fe1 C10 Cl1 0(100) 2_353 . . . ?
N20 Fe1 C10 O10 -147.4(12) 2_353 . . . ?
N20 Fe1 C10 O10 32.6(12) . . . . ?
P1 Fe1 C10 O10 -58.3(12) . . . . ?
P1 Fe1 C10 O10 121.7(12) 2_353 . . . ?
Cl2 Fe1 C10 O10 32.3(12) . . . . ?
Cl2 Fe1 C10 O10 -147.7(12) 2_353 . . . ?
Cl1 Fe1 C10 O10 0(100) . . . . ?
N20 Fe1 C10 O10 32.6(12) 2_353 . . 2_353 ?
N20 Fe1 C10 O10 -147.4(12) . . . 2_353 ?
P1 Fe1 C10 O10 121.7(12) . . . 2_353 ?
P1 Fe1 C10 O10 -58.3(12) 2_353 . . 2_353 ?
Cl2 Fe1 C10 O10 -147.7(12) . . . 2_353 ?
Cl2 Fe1 C10 O10 32.3(12) 2_353 . . 2_353 ?
Cl1 Fe1 C10 O10 0(100) . . . 2_353 ?
Fe1 Cl2 N20 O20 -168(7) . . . . ?
C10 Fe1 N20 Cl2 -173(8) . . . . ?
N20 Fe1 N20 Cl2 7(8) 2_353 . . . ?
P1 Fe1 N20 Cl2 -81(8) . . . . ?
P1 Fe1 N20 Cl2 97(8) 2_353 . . . ?
Cl2 Fe1 N20 Cl2 8(9) 2_353 . . . ?
Cl1 Fe1 N20 Cl2 -173(8) . . . . ?
C10 Fe1 N20 O20 -21(11) . . . . ?
N20 Fe1 N20 O20 159(11) 2_353 . . . ?
P1 Fe1 N20 O20 71(11) . . . . ?
P1 Fe1 N20 O20 -111(11) 2_353 . . . ?
Cl2 Fe1 N20 O20 152(17) . . . . ?
Cl2 Fe1 N20 O20 160(11) 2_353 . . . ?
Cl1 Fe1 N20 O20 -21(11) . . . . ?
C10 Cl1 O10 O10 180.000(4) . . . 2_353 ?
Fe1 Cl1 O10 O10 180.000(3) . . . 2_353 ?
O10 Cl1 O10 C10 180.000(4) 2_353 . . . ?
Fe1 Cl1 O10 C10 0.000(3) . . . . ?
O10 C10 O10 Cl1 0.000(6) 2_353 . . . ?
Fe1 C10 O10 Cl1 180.000(6) . . . . ?
Cl1 C10 O10 O10 0.000(4) . . . 2_353 ?
Fe1 C10 O10 O10 180.000(3) . . . 2_353 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.071
