# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_p1b
_audit_block_doi                 10.5517/cc7b7qh
_database_code_depnum_ccdc_archive 'CCDC 218386'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1080/10426500490427015 2004
2 10.1021/ic049281s 2004
_audit_update_record             
;
2003-08-26 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?

#Bobby D. Ellis and Charles L.B. Macdonald submitted to
#P, S, Si and related elements for the IRIS X edition
#August 2003
#email C.L.B. Macdonald: cmacd@uwindsor.ca

_chemical_name_common            '[DPPEAs]2[SnCl6]'
_chemical_melting_point          '122-123 C'
_chemical_formula_moiety         '[C26 H24 As P2][Sn Cl6]'
_chemical_formula_sum            'C27 H26 As Cl5 P2 Sn0.50'
_chemical_formula_weight         723.93

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.8800(7)
_cell_length_b                   11.6470(7)
_cell_length_c                   12.9540(8)
_cell_angle_alpha                69.1440(10)
_cell_angle_beta                 79.8270(10)
_cell_angle_gamma                81.8680(10)
_cell_volume                     1504.33(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    174(2)
_cell_measurement_reflns_used    5575
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.50

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             722
_exptl_absorpt_coefficient_mu    2.102
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
crystals were coated in heavy oil and mounted
rapidly in the cold N2 stream
;

_diffrn_ambient_temperature      174(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13130
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6553
_reflns_number_gt                6193
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+3.5564P] 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         6553
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_restrained_S_all      1.284
_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
C1 C 0.8313(4) 0.5425(4) 0.2017(3) 0.0319(9) Uani 1 1 d . . .
H1A H 0.7723(19) 0.608(2) 0.1698(11) 0.038 Uiso 1 1 calc R . .
H1B H 0.903(2) 0.5446(4) 0.1481(18) 0.038 Uiso 1 1 calc R . .
C2 C 0.7748(4) 0.4186(4) 0.2380(4) 0.0326(9) Uani 1 1 d . . .
H2A H 0.7590(7) 0.4027(6) 0.175(2) 0.039 Uiso 1 1 calc R . .
H2B H 0.698(3) 0.4196(4) 0.2857(16) 0.039 Uiso 1 1 calc R . .
C42 C 0.6053(7) 0.0801(6) 0.0734(6) 0.0737(19) Uani 1 1 d . . .
H42A H 0.6042 0.0870 -0.0033 0.088 Uiso 1 1 calc R . .
H42B H 0.5913 0.1625 0.0777 0.088 Uiso 1 1 calc R . .
C111 C 0.9751(4) 0.6820(4) 0.2849(3) 0.0334(9) Uani 1 1 d . . .
C112 C 1.0976(5) 0.6629(5) 0.2380(4) 0.0417(11) Uani 1 1 d . . .
H112 H 1.1264(17) 0.587(4) 0.2284(7) 0.050 Uiso 1 1 calc R . .
C113 C 1.1782(5) 0.7558(5) 0.2052(4) 0.0496(13) Uani 1 1 d . . .
H113 H 1.266(5) 0.7424(9) 0.171(2) 0.060 Uiso 1 1 calc R . .
C114 C 1.1353(5) 0.8669(5) 0.2201(5) 0.0500(13) Uani 1 1 d . . .
H114 H 1.190(3) 0.931(4) 0.1978(14) 0.060 Uiso 1 1 calc R . .
C115 C 1.0145(5) 0.8861(5) 0.2667(4) 0.0477(12) Uani 1 1 d . . .
H115 H 0.9860(18) 0.963(5) 0.2760(7) 0.057 Uiso 1 1 calc R . .
C116 C 0.9337(5) 0.7939(4) 0.3002(4) 0.0379(10) Uani 1 1 d . . .
H116 H 0.859(5) 0.8057(8) 0.3300(18) 0.046 Uiso 1 1 calc R . .
C121 C 0.7309(4) 0.6002(4) 0.4030(4) 0.0384(10) Uani 1 1 d . . .
C122 C 0.6398(5) 0.6868(5) 0.3503(5) 0.0509(13) Uani 1 1 d . . .
H122 H 0.6507(8) 0.723(2) 0.274(5) 0.061 Uiso 1 1 calc R . .
C123 C 0.5333(6) 0.7181(6) 0.4131(6) 0.072(2) Uani 1 1 d . . .
H123 H 0.476(5) 0.770(4) 0.381(3) 0.087 Uiso 1 1 calc R . .
C124 C 0.5188(7) 0.6672(7) 0.5275(7) 0.080(2) Uani 1 1 d . . .
H124 H 0.454(6) 0.689(2) 0.566(3) 0.096 Uiso 1 1 calc R . .
C125 C 0.6074(7) 0.5811(6) 0.5801(6) 0.075(2) Uani 1 1 d . . .
H125 H 0.5958(11) 0.545(3) 0.658(6) 0.091 Uiso 1 1 calc R . .
C126 C 0.7141(6) 0.5465(5) 0.5187(4) 0.0517(13) Uani 1 1 d . . .
H126 H 0.774(4) 0.488(4) 0.554(2) 0.062 Uiso 1 1 calc R . .
C211 C 0.9991(4) 0.2608(4) 0.2042(4) 0.0336(9) Uani 1 1 d . . .
C212 C 1.1263(4) 0.2659(4) 0.2010(4) 0.0428(11) Uani 1 1 d . . .
H212 H 1.1541(17) 0.2901(15) 0.250(3) 0.051 Uiso 1 1 calc R . .
C213 C 1.2100(5) 0.2328(5) 0.1199(5) 0.0508(13) Uani 1 1 d . . .
H213 H 1.288(5) 0.2352(5) 0.1178(5) 0.061 Uiso 1 1 calc R . .
C214 C 1.1690(5) 0.1966(4) 0.0443(4) 0.0476(13) Uani 1 1 d . . .
H214 H 1.228(4) 0.1728(15) -0.010(3) 0.057 Uiso 1 1 calc R . .
C215 C 1.0417(5) 0.1941(5) 0.0453(4) 0.0479(12) Uani 1 1 d . . .
H215 H 1.0155(18) 0.1726(15) -0.004(3) 0.058 Uiso 1 1 calc R . .
C216 C 0.9572(5) 0.2262(4) 0.1251(4) 0.0392(10) Uani 1 1 d . . .
H216 H 0.874(5) 0.2247(4) 0.1261(4) 0.047 Uiso 1 1 calc R . .
C221 C 0.8093(4) 0.1622(4) 0.3936(4) 0.0353(9) Uani 1 1 d . . .
C222 C 0.8367(6) 0.0976(6) 0.4993(5) 0.0682(19) Uani 1 1 d . . .
H222 H 0.895(4) 0.125(2) 0.529(2) 0.082 Uiso 1 1 calc R . .
C223 C 0.7790(8) -0.0079(7) 0.5627(6) 0.092(3) Uani 1 1 d . . .
H223 H 0.7971(18) -0.050(4) 0.632(6) 0.111 Uiso 1 1 calc R . .
C224 C 0.6943(6) -0.0494(6) 0.5207(6) 0.071(2) Uani 1 1 d . . .
H224 H 0.660(3) -0.113(5) 0.558(3) 0.086 Uiso 1 1 calc R . .
C225 C 0.6662(5) 0.0148(5) 0.4156(5) 0.0552(14) Uani 1 1 d . . .
H225 H 0.609(4) -0.0137(19) 0.387(2) 0.066 Uiso 1 1 calc R . .
C226 C 0.7222(5) 0.1214(5) 0.3516(5) 0.0468(12) Uani 1 1 d . . .
H226 H 0.7017(13) 0.165(3) 0.281(4) 0.056 Uiso 1 1 calc R . .
P1 P 0.87366(11) 0.55853(10) 0.32507(9) 0.0313(2) Uani 1 1 d . . .
P2 P 0.88768(11) 0.30010(10) 0.31108(9) 0.0309(2) Uani 1 1 d . . .
Cl1 Cl 0.53183(11) 0.63577(11) 0.09809(9) 0.0400(3) Uani 1 1 d . . .
Cl2 Cl 0.49202(12) 0.32832(11) 0.17594(9) 0.0441(3) Uani 1 1 d . . .
Cl3 Cl 0.72333(11) 0.45174(12) -0.03553(10) 0.0440(3) Uani 1 1 d . . .
Cl21 Cl 0.4842(2) -0.0085(2) 0.15978(19) 0.0966(6) Uani 1 1 d . . .
Cl22 Cl 0.74982(17) 0.01487(16) 0.11211(15) 0.0724(5) Uani 1 1 d . . .
As As 0.97340(5) 0.37683(4) 0.41604(4) 0.04475(15) Uani 1 1 d . . .
Sn Sn 0.5000 0.5000 0.0000 0.03242(11) Uani 1 2 d S . .


_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
C1 C2 1.533(6) . ?
C1 P1 1.816(4) . ?
C2 P2 1.819(4) . ?
C42 Cl22 1.723(7) . ?
C42 Cl21 1.760(7) . ?
C111 C112 1.386(6) . ?
C111 C116 1.388(6) . ?
C111 P1 1.808(5) . ?
C112 C113 1.389(7) . ?
C113 C114 1.379(7) . ?
C114 C115 1.370(7) . ?
C115 C116 1.384(7) . ?
C121 C122 1.389(7) . ?
C121 C126 1.393(7) . ?
C121 P1 1.802(5) . ?
C122 C123 1.377(7) . ?
C123 C124 1.374(10) . ?
C124 C125 1.369(10) . ?
C125 C126 1.383(8) . ?
C211 C212 1.387(6) . ?
C211 C216 1.388(6) . ?
C211 P2 1.816(5) . ?
C212 C213 1.390(7) . ?
C213 C214 1.356(8) . ?
C214 C215 1.388(8) . ?
C215 C216 1.377(7) . ?
C221 C222 1.370(7) . ?
C221 C226 1.383(7) . ?
C221 P2 1.815(5) . ?
C222 C223 1.377(8) . ?
C223 C224 1.367(9) . ?
C224 C225 1.364(8) . ?
C225 C226 1.380(7) . ?
P1 As 2.2519(12) . ?
P2 As 2.2509(12) . ?
Cl1 Sn 2.4445(11) . ?
Cl2 Sn 2.4361(12) . ?
Cl3 Sn 2.4155(11) . ?
Sn Cl3 2.4155(11) 2_665 ?
Sn Cl2 2.4361(12) 2_665 ?
Sn Cl1 2.4445(11) 2_665 ?

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
C2 C1 P1 107.5(3) . . ?
C1 C2 P2 107.4(3) . . ?
Cl22 C42 Cl21 111.4(4) . . ?
C112 C111 C116 119.7(4) . . ?
C112 C111 P1 118.4(3) . . ?
C116 C111 P1 121.9(4) . . ?
C111 C112 C113 120.2(5) . . ?
C114 C113 C112 119.4(5) . . ?
C115 C114 C113 120.6(5) . . ?
C114 C115 C116 120.4(5) . . ?
C115 C116 C111 119.7(5) . . ?
C122 C121 C126 119.8(5) . . ?
C122 C121 P1 121.4(4) . . ?
C126 C121 P1 118.8(4) . . ?
C123 C122 C121 119.6(6) . . ?
C124 C123 C122 120.3(7) . . ?
C125 C124 C123 120.5(6) . . ?
C124 C125 C126 120.2(6) . . ?
C125 C126 C121 119.6(6) . . ?
C212 C211 C216 119.8(4) . . ?
C212 C211 P2 119.9(4) . . ?
C216 C211 P2 120.2(3) . . ?
C211 C212 C213 118.9(5) . . ?
C214 C213 C212 121.1(5) . . ?
C213 C214 C215 120.3(5) . . ?
C216 C215 C214 119.5(5) . . ?
C215 C216 C211 120.3(5) . . ?
C222 C221 C226 119.5(5) . . ?
C222 C221 P2 119.4(4) . . ?
C226 C221 P2 121.1(4) . . ?
C221 C222 C223 120.2(6) . . ?
C224 C223 C222 120.4(6) . . ?
C225 C224 C223 119.7(6) . . ?
C224 C225 C226 120.5(6) . . ?
C225 C226 C221 119.6(5) . . ?
C121 P1 C111 108.1(2) . . ?
C121 P1 C1 107.2(2) . . ?
C111 P1 C1 109.9(2) . . ?
C121 P1 As 114.30(16) . . ?
C111 P1 As 110.77(15) . . ?
C1 P1 As 106.42(14) . . ?
C221 P2 C211 106.6(2) . . ?
C221 P2 C2 109.3(2) . . ?
C211 P2 C2 106.2(2) . . ?
C221 P2 As 112.51(15) . . ?
C211 P2 As 114.10(15) . . ?
C2 P2 As 107.88(14) . . ?
P2 As P1 85.63(4) . . ?
Cl3 Sn Cl3 180.000(19) . 2_665 ?
Cl3 Sn Cl2 89.61(4) . . ?
Cl3 Sn Cl2 90.39(4) 2_665 . ?
Cl3 Sn Cl2 90.39(4) . 2_665 ?
Cl3 Sn Cl2 89.61(4) 2_665 2_665 ?
Cl2 Sn Cl2 180.00(8) . 2_665 ?
Cl3 Sn Cl1 91.09(4) . . ?
Cl3 Sn Cl1 88.91(4) 2_665 . ?
Cl2 Sn Cl1 89.18(4) . . ?
Cl2 Sn Cl1 90.82(4) 2_665 . ?
Cl3 Sn Cl1 88.91(4) . 2_665 ?
Cl3 Sn Cl1 91.09(4) 2_665 2_665 ?
Cl2 Sn Cl1 90.82(4) . 2_665 ?
Cl2 Sn Cl1 89.18(4) 2_665 2_665 ?
Cl1 Sn Cl1 180.00(4) . 2_665 ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         1.347
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_cmpd_2b
_audit_block_doi                 10.5517/cc7b7pg
_database_code_depnum_ccdc_archive 'CCDC 218385'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/ol0158720 2001
_audit_update_record             
;
2003-08-27 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;

_audit_creation_method           'manually at CCDC'

_chemical_name_systematic        
;
2,6-dimethyl-3-bromo-p-anisaldehyde
;
_chemical_name_common            ?
_chemical_formula_sum            'C10 H11 Br O2'
_chemical_formula_moiety         ?

_chemical_formula_weight         243.10

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_Int_Tables_number      ?

loop_
_symmetry_equiv_pos_as_xyz
?
?
?

_cell_length_a                   8.112(1)
_cell_length_b                   8.133(1)
_cell_length_c                   15.195(2)
_cell_angle_alpha                82.89(1)
_cell_angle_beta                 82.02(1)
_cell_angle_gamma                80.75(1)
_cell_volume                     974.6(2)
_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    1.657

_diffrn_ambient_temperature      293

_diffrn_source                   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_chemical_melting_point          ?


_exptl_crystal_description       ?
_exptl_crystal_colour            ' '

_exptl_special_details           
;
Figure S1. ORTEP drawing of the molecular structures of 2b
(two molecules in the asymmetric unit cell).
Radiation used, Wavelength MoKa, 0.71073 A
Absorption coefficient 4.181 mm-1
F(000) 488
Crystal size 0.29 x 0.22 x 0.18 mm
;


_diffrn_special_details          
;
Diffractometer used Siemens P4
Theta range for data collection 2.56 to 23.99%.
Scan type 2q-q
Scan speed Variable, 2.0% to 60.0%/min. in w
Scan range (w) 1.02% plus Ka separation
Background measurement Stationary crystal and
stationary counter at the beginning and end of
scan, each for 25.0% of total scan time
Index ranges 0 -8 -16
Reflections collected 2784
Independent reflections 2784
;

_refine_special_details          
;
Refinement method Full-matrix least-squares on F2
Data / restraints / parameters 2784 / 0 / 241
Goodness-of-fit on F2 1.039
Weighting scheme 1/[s2 (Fo2)+(0.0485P)2 +0.28P],
P=(max(Fo
2,0)+2*Fc
2)/3
Data to parameter ratio 11.5:1
Final R indices, 2236 reflections [I>2s(I)] R1 = 0.0334,
wR2 = 0.0806
R indices (all data) R1 = 0.0484, wR2 = 0.0878
Largest diff. peak and hole 0.370 and -0.399 e.A-3
;

_refine_ls_R_factor_gt           0.0334
#This value may have been taken from more than one field

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Br(1) 0.2574(1) -0.0762(1) 0.3491(1) 0.059(1)
O(1) 0.1709(4) -0.4807(5) 0.6813(2) 0.089(1)
O(2) 0.6134(3) -0.0891(3) 0.3642(2) 0.050(1)
C(1) 0.3867(4) -0.3526(4) 0.5865(2) 0.042(1)
C(2) 0.2931(4) -0.2769(5) 0.5165(3) 0.042(1)
C(3) 0.3738(4) -0.1883(5) 0.4444(2) 0.041(1)
C(4) 0.5455(4) -0.1749(4) 0.4390(2) 0.038(1)
C(5) 0.6333(4) -0.2483(5) 0.5080(2) 0.039(1)
C(6) 0.5571(4) -0.3360(5) 0.5829(2) 0.041(1)
C(7) 0.3104(6) -0.4501(6) 0.6657(3) 0.061(1)
C(8) 0.1091(5) -0.2898(7) 0.5192(3) 0.069(1)
C(9) 0.7900(4) -0.0829(5) 0.3550(3) 0.054(1)
C(10) 0.6620(5) -0.4085(6) 0.6569(3) 0.058(1)
Br(1') 0.0550(1) 0.2447(1) 0.1713(1) 0.060(1)
O(1') 0.4749(5) 0.3300(5) -0.1584(3) 0.087(1)
O(2') 0.0761(3) -0.1103(3) 0.1547(2) 0.054(1)
C(1') 0.3331(4) 0.1176(5) -0.0694(2) 0.045(1)
C(2') 0.2535(4) 0.2113(5) 0.0007(3) 0.046(1)
C(3') 0.1677(4) 0.1291(5) 0.0737(2) 0.043(1)
C(4') 0.1600(4) -0.0427(5) 0.0793(2) 0.042(1)
C(5') 0.2374(4) -0.1305(5) 0.0091(2) 0.043(1)
C(6') 0.3233(4) -0.0534(5) -0.0658(2) 0.045(1)
C(7') 0.4325(6) 0.1952(6) -0.1488(3) 0.062(1)
C(8') 0.2579(6) 0.3981(6) -0.0025(3) 0.071(1)
C(9') 0.0763(6) -0.2872(5) 0.1645(3) 0.062(1)
C(10') 0.4048(5) -0.1617(6) -0.1394(3) 0.063(1)
H(5A) 0.7469 -0.2392 0.5046 0.047
H(7A) 0.3809 -0.4930 0.7090 0.073
H(8A) 0.0572 -0.1982 0.4815 0.103
H(8B) 0.0552 -0.2859 0.5794 0.103
H(8C) 0.0978 -0.3937 0.4983 0.103
H(9A) 0.8145 -0.0232 0.4012 0.081
H(9B) 0.8241 -0.0266 0.2976 0.081
H(9C) 0.8499 -0.1948 0.3601 0.081
H(10A) 0.7767 -0.3912 0.6388 0.088
H(10B) 0.6570 -0.5263 0.6692 0.088
H(10C) 0.6193 -0.3541 0.7097 0.088
H(5'A) 0.2317 -0.2444 0.0121 0.052
H(7'A) 0.4653 0.1307 -0.1964 0.075
H(8'A) 0.1596 0.4488 0.0327 0.106
H(8'B) 0.2598 0.4479 -0.0632 0.106
H(8'C) 0.3568 0.4156 0.0210 0.106
H(9'A) 0.0149 -0.3160 0.1204 0.093
H(9'B) 0.0239 -0.3213 0.2231 0.093
H(9'C) 0.1901 -0.3432 0.1566 0.093
H(10D) 0.3802 -0.2739 -0.1235 0.094
H(10E) 0.5244 -0.1626 -0.1467 0.094
H(10F) 0.3612 -0.1168 -0.1944 0.094



#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_sr
_audit_block_doi                 10.5517/cc7b7nf
_database_code_depnum_ccdc_archive 'CCDC 218384'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/S1631-0748(03)00051-1 2003
_audit_update_record             
;
2003-08-27 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H54 Fe P2 S'
_chemical_formula_weight         756.74

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.951(7)
_cell_length_b                   12.120(2)
_cell_length_c                   15.420(4)
_cell_angle_alpha                71.97(2)
_cell_angle_beta                 89.54(3)
_cell_angle_gamma                62.12(3)
_cell_volume                     1852.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            0.42
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             804
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8464
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         26.97
_reflns_number_total             8070
_reflns_number_gt                5929
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0917P)²+1.1188P] 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     SHELXL
_refine_ls_extinction_coef       0.0000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8070
_refine_ls_number_parameters     440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1412
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          2.287
_refine_ls_shift/su_mean         0.055

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 0.21194(3) 0.30241(3) 0.24900(2) 0.02918(12) Uani 1 1 d . . .
S1 S 0.18536(15) 0.18359(16) 0.62378(9) 0.0672(4) Uani 0.70 1 d P . .
S2 S 0.12890(18) 0.0104(2) 0.57922(11) 0.0712(5) Uani 0.60 1 d P . .
P1 P 0.37050(7) 0.30756(6) 0.31451(4) 0.03158(16) Uani 1 1 d . . .
P2 P 0.34724(7) 0.09361(6) 0.27297(5) 0.03459(17) Uani 1 1 d . . .
C1 C 0.0366(3) 0.3465(3) 0.18330(19) 0.0392(6) Uani 1 1 d . . .
C2 C 0.1183(3) 0.3495(3) 0.11617(18) 0.0385(6) Uani 1 1 d . . .
C3 C 0.1525(3) 0.4473(3) 0.11431(18) 0.0385(6) Uani 1 1 d . . .
C4 C 0.0876(3) 0.5086(3) 0.17887(18) 0.0387(6) Uani 1 1 d . . .
C5 C 0.0154(3) 0.4486(3) 0.21974(19) 0.0403(6) Uani 1 1 d . . .
C6 C -0.0271(3) 0.2628(4) 0.2067(3) 0.0595(9) Uani 1 1 d . . .
H6A H -0.0773 0.2819 0.2543 0.071 Uiso 1 1 calc R . .
H6B H 0.0370 0.1705 0.2282 0.071 Uiso 1 1 calc R . .
H6C H -0.0818 0.2821 0.1527 0.071 Uiso 1 1 calc R . .
C7 C 0.1462(3) 0.2776(3) 0.0487(2) 0.0561(9) Uani 1 1 d . . .
H7A H 0.1136 0.2161 0.0649 0.067 Uiso 1 1 calc R . .
H7B H 0.2372 0.2298 0.0502 0.067 Uiso 1 1 calc R . .
H7C H 0.1055 0.3406 -0.0124 0.067 Uiso 1 1 calc R . .
C8 C 0.2213(3) 0.4976(4) 0.0456(2) 0.0592(9) Uani 1 1 d . . .
H8A H 0.2319 0.5638 0.0604 0.071 Uiso 1 1 calc R . .
H8B H 0.1723 0.5361 -0.0151 0.071 Uiso 1 1 calc R . .
H8C H 0.3040 0.4252 0.0474 0.071 Uiso 1 1 calc R . .
C9 C 0.0813(4) 0.6306(3) 0.1891(3) 0.0590(9) Uani 1 1 d . . .
H9A H 0.1398 0.6516 0.1541 0.071 Uiso 1 1 calc R . .
H9B H 0.1043 0.6142 0.2531 0.071 Uiso 1 1 calc R . .
H9C H -0.0044 0.7039 0.1666 0.071 Uiso 1 1 calc R . .
C10 C -0.0766(3) 0.4885(4) 0.2850(2) 0.0606(9) Uani 1 1 d . . .
H10A H -0.1126 0.4302 0.3022 0.073 Uiso 1 1 calc R . .
H10B H -0.1440 0.5783 0.2554 0.073 Uiso 1 1 calc R . .
H10C H -0.0320 0.4824 0.3393 0.073 Uiso 1 1 calc R . .
C11 C 0.5076(3) 0.1356(3) 0.3636(2) 0.0393(6) Uani 1 1 d . . .
H11A H 0.5706 0.1221 0.3223 0.047 Uiso 1 1 calc R . .
H11B H 0.5483 0.1233 0.4226 0.047 Uiso 1 1 calc R . .
C12 C 0.4622(3) 0.0343(3) 0.37692(19) 0.0391(6) Uani 1 1 d . . .
H12A H 0.4213 0.0274 0.4314 0.047 Uiso 1 1 calc R . .
H12B H 0.5341 -0.0525 0.3844 0.047 Uiso 1 1 calc R . .
C13 C 0.3462(3) 0.3684(3) 0.41244(18) 0.0382(6) Uani 1 1 d . . .
C14 C 0.4496(3) 0.3454(3) 0.4698(2) 0.0492(7) Uani 1 1 d . . .
H14 H 0.5326 0.2966 0.4596 0.059 Uiso 1 1 calc R . .
C15 C 0.4307(4) 0.3942(4) 0.5420(2) 0.0624(9) Uani 1 1 d . . .
H15 H 0.5009 0.3764 0.5807 0.075 Uiso 1 1 calc R . .
C16 C 0.3079(4) 0.4693(4) 0.5565(2) 0.0637(10) Uani 1 1 d . . .
H16 H 0.2951 0.5031 0.6045 0.076 Uiso 1 1 calc R . .
C17 C 0.2045(4) 0.4938(4) 0.4999(2) 0.0583(9) Uani 1 1 d . . .
H17 H 0.1217 0.5452 0.5092 0.070 Uiso 1 1 calc R . .
C18 C 0.2230(3) 0.4424(3) 0.4287(2) 0.0446(7) Uani 1 1 d . . .
H18 H 0.1526 0.4577 0.3918 0.054 Uiso 1 1 calc R . .
C19 C 0.4497(3) 0.3980(3) 0.24823(19) 0.0373(6) Uani 1 1 d . . .
C20 C 0.5330(3) 0.3481(3) 0.1899(2) 0.0505(7) Uani 1 1 d . . .
H20 H 0.5517 0.2663 0.1859 0.061 Uiso 1 1 calc R . .
C21 C 0.5885(4) 0.4182(4) 0.1375(3) 0.0667(10) Uani 1 1 d . . .
H21 H 0.6445 0.3832 0.0990 0.080 Uiso 1 1 calc R . .
C22 C 0.5616(4) 0.5396(4) 0.1420(3) 0.0739(11) Uani 1 1 d . . .
H22 H 0.5987 0.5868 0.1063 0.089 Uiso 1 1 calc R . .
C23 C 0.4803(4) 0.5903(4) 0.1989(3) 0.0700(11) Uani 1 1 d . . .
H23 H 0.4626 0.6718 0.2027 0.084 Uiso 1 1 calc R . .
C24 C 0.4237(3) 0.5209(3) 0.2513(2) 0.0524(8) Uani 1 1 d . . .
H24 H 0.3674 0.5572 0.2893 0.063 Uiso 1 1 calc R . .
C25 C 0.2879(3) -0.0256(3) 0.2966(2) 0.0441(7) Uani 1 1 d . . .
C26 C 0.2620(3) -0.0746(3) 0.3834(2) 0.0520(8) Uani 1 1 d . . .
H26 H 0.2786 -0.0500 0.4311 0.062 Uiso 1 1 calc R . .
C27 C 0.2115(4) -0.1600(4) 0.4000(3) 0.0651(10) Uani 1 1 d . . .
H27 H 0.1956 -0.1931 0.4589 0.078 Uiso 1 1 calc R . .
C28 C 0.1847(4) -0.1960(4) 0.3297(4) 0.0721(11) Uani 1 1 d . . .
H28 H 0.1508 -0.2534 0.3409 0.086 Uiso 1 1 calc R . .
C29 C 0.2081(4) -0.1472(4) 0.2439(3) 0.0701(11) Uani 1 1 d . . .
H29 H 0.1890 -0.1708 0.1964 0.084 Uiso 1 1 calc R . .
C30 C 0.2601(3) -0.0627(3) 0.2258(3) 0.0563(9) Uani 1 1 d . . .
H30 H 0.2763 -0.0308 0.1668 0.068 Uiso 1 1 calc R . .
C31 C 0.4591(3) 0.0386(3) 0.1932(2) 0.0426(7) Uani 1 1 d . . .
C32 C 0.4696(3) 0.1302(3) 0.1194(2) 0.0483(7) Uani 1 1 d . . .
H32 H 0.4158 0.2204 0.1078 0.058 Uiso 1 1 calc R . .
C33 C 0.5588(4) 0.0906(4) 0.0619(3) 0.0664(10) Uani 1 1 d . . .
H33 H 0.5649 0.1540 0.0126 0.080 Uiso 1 1 calc R . .
C34 C 0.6377(4) -0.0414(5) 0.0779(3) 0.0730(11) Uani 1 1 d . . .
H34 H 0.6977 -0.0681 0.0394 0.088 Uiso 1 1 calc R . .
C35 C 0.6289(4) -0.1338(4) 0.1498(3) 0.0716(11) Uani 1 1 d . . .
H35 H 0.6820 -0.2237 0.1596 0.086 Uiso 1 1 calc R . .
C36 C 0.5416(3) -0.0962(3) 0.2091(3) 0.0574(9) Uani 1 1 d . . .
H36 H 0.5381 -0.1606 0.2593 0.069 Uiso 1 1 calc R . .
C37 C 0.1848(3) 0.2337(3) 0.37040(18) 0.0357(6) Uani 1 1 d . . .
C38 C 0.1658(3) 0.1914(3) 0.4479(2) 0.0432(7) Uani 1 1 d . . .
C39 C 0.1562(3) 0.1352(3) 0.54139(19) 0.0436(7) Uani 1 1 d . . .
C40 C 0.1405(4) -0.0044(4) 0.6836(3) 0.0729(11) Uani 1 1 d . . .
H40 H 0.1279 -0.0680 0.7279 0.088 Uiso 1 1 calc R . .
C41 C 0.1691(4) 0.0772(4) 0.7065(2) 0.0697(11) Uani 1 1 d . . .
H41 H 0.1791 0.0727 0.7675 0.084 Uiso 1 1 calc R . .
C42 C 0.8236(12) 0.1528(10) 0.0215(8) 0.090(3) Uiso 0.70 1 d P . .
C43 C 0.069(2) -0.044(3) -0.0335(15) 0.159(8) Uiso 0.70 1 d P . .
C44 C 0.0787(16) -0.0189(15) -0.0161(10) 0.124(5) Uiso 0.70 1 d P . .
C45 C 0.028(2) -0.063(2) -0.0185(15) 0.085(6) Uiso 0.30 1 d P . .
C46 C 0.895(4) 0.115(3) 0.0354(18) 0.109(7) Uiso 0.30 1 d P . .
C47 C 0.827(3) 0.125(4) 0.0011(18) 0.099(9) Uiso 0.30 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 C37 1.892(3) . ?
Fe1 C1 2.087(3) . ?
Fe1 C2 2.119(3) . ?
Fe1 C5 2.119(3) . ?
Fe1 C4 2.122(3) . ?
Fe1 C3 2.122(3) . ?
Fe1 P2 2.1815(12) . ?
Fe1 P1 2.1900(13) . ?
S1 C41 1.594(4) . ?
S1 C39 1.655(3) . ?
S2 C40 1.563(5) . ?
S2 C39 1.627(4) . ?
P1 C13 1.841(3) . ?
P1 C19 1.845(3) . ?
P1 C11 1.857(3) . ?
P2 C25 1.830(3) . ?
P2 C12 1.837(3) . ?
P2 C31 1.841(3) . ?
C1 C2 1.421(4) . ?
C1 C5 1.431(4) . ?
C1 C6 1.493(4) . ?
C2 C3 1.416(4) . ?
C2 C7 1.496(4) . ?
C3 C4 1.433(4) . ?
C3 C8 1.491(4) . ?
C4 C5 1.402(4) . ?
C4 C9 1.502(4) . ?
C5 C10 1.497(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.519(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.389(4) . ?
C13 C18 1.391(4) . ?
C14 C15 1.386(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.389(4) . ?
C19 C20 1.388(4) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.383(5) . ?
C25 C30 1.398(4) . ?
C26 C27 1.384(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.357(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.374(4) . ?
C31 C36 1.397(4) . ?
C32 C33 1.386(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.363(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.355(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.211(4) . ?
C38 C39 1.421(4) . ?
C40 C41 1.324(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C46 0.75(3) . ?
C42 C47 0.52(3) . ?
C42 C43 1.30(3) 2_655 ?
C42 C44 1.521(19) 2_655 ?
C42 C45 1.60(2) 2_655 ?
C43 C44 0.51(3) . ?
C43 C45 0.64(3) . ?
C43 C46 0.77(3) 2_655 ?
C43 C47 1.15(4) 2_655 ?
C43 C42 1.30(3) 2_655 ?
C43 C45 1.70(3) 2 ?
C43 C44 1.833(18) 2 ?
C44 C47 1.20(4) 2_655 ?
C44 C45 0.99(3) . ?
C44 C45 1.43(3) 2 ?
C44 C42 1.521(19) 2_655 ?
C44 C46 1.19(4) 2_655 ?
C44 C43 1.833(18) 2 ?
C44 C44 1.82(3) 2 ?
C45 C44 1.43(3) 2 ?
C45 C45 1.65(5) 2 ?
C45 C46 0.93(4) 2_655 ?
C45 C43 1.70(3) 2 ?
C45 C47 1.52(4) 2_655 ?
C45 C42 1.60(2) 2_655 ?
C45 C47 2.52(4) 1_455 ?
C46 C43 0.77(3) 2_655 ?
C46 C47 0.92(4) . ?
C46 C44 1.19(4) 2_655 ?
C46 C45 0.93(4) 2_655 ?
C47 C44 1.20(4) 2_655 ?
C47 C43 1.15(4) 2_655 ?
C47 C45 1.52(4) 2_655 ?
C47 C45 2.52(4) 1_655 ?

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
C37 Fe1 C1 95.61(12) . . ?
C37 Fe1 C2 133.32(12) . . ?
C1 Fe1 C2 39.50(11) . . ?
C37 Fe1 C5 87.21(12) . . ?
C1 Fe1 C5 39.76(11) . . ?
C2 Fe1 C5 65.68(11) . . ?
C37 Fe1 C4 115.33(12) . . ?
C1 Fe1 C4 66.11(12) . . ?
C2 Fe1 C4 65.58(11) . . ?
C5 Fe1 C4 38.60(12) . . ?
C37 Fe1 C3 152.55(11) . . ?
C1 Fe1 C3 66.30(12) . . ?
C2 Fe1 C3 39.01(11) . . ?
C5 Fe1 C3 65.60(11) . . ?
C4 Fe1 C3 39.45(11) . . ?
C37 Fe1 P2 83.15(9) . . ?
C1 Fe1 P2 107.86(9) . . ?
C2 Fe1 P2 97.65(8) . . ?
C5 Fe1 P2 145.00(9) . . ?
C4 Fe1 P2 160.53(8) . . ?
C3 Fe1 P2 121.13(8) . . ?
C37 Fe1 P1 86.14(9) . . ?
C1 Fe1 P1 165.97(8) . . ?
C2 Fe1 P1 140.53(9) . . ?
C5 Fe1 P1 126.74(9) . . ?
C4 Fe1 P1 100.53(9) . . ?
C3 Fe1 P1 106.60(9) . . ?
P2 Fe1 P1 86.17(5) . . ?
C41 S1 C39 95.7(2) . . ?
C40 S2 C39 96.8(2) . . ?
C13 P1 C19 99.14(13) . . ?
C13 P1 C11 103.60(13) . . ?
C19 P1 C11 101.47(14) . . ?
C13 P1 Fe1 118.86(10) . . ?
C19 P1 Fe1 122.05(10) . . ?
C11 P1 Fe1 109.06(10) . . ?
C25 P2 C12 104.56(14) . . ?
C25 P2 C31 100.77(14) . . ?
C12 P2 C31 99.97(14) . . ?
C25 P2 Fe1 119.11(10) . . ?
C12 P2 Fe1 106.69(10) . . ?
C31 P2 Fe1 122.91(10) . . ?
C2 C1 C5 107.4(3) . . ?
C2 C1 C6 127.5(3) . . ?
C5 C1 C6 124.9(3) . . ?
C2 C1 Fe1 71.46(16) . . ?
C5 C1 Fe1 71.35(16) . . ?
C6 C1 Fe1 126.8(2) . . ?
C3 C2 C1 108.4(2) . . ?
C3 C2 C7 125.4(3) . . ?
C1 C2 C7 125.5(3) . . ?
C3 C2 Fe1 70.61(15) . . ?
C1 C2 Fe1 69.04(15) . . ?
C7 C2 Fe1 133.4(2) . . ?
C2 C3 C4 107.5(2) . . ?
C2 C3 C8 126.8(3) . . ?
C4 C3 C8 124.7(3) . . ?
C2 C3 Fe1 70.38(15) . . ?
C4 C3 Fe1 70.30(15) . . ?
C8 C3 Fe1 133.6(2) . . ?
C5 C4 C3 108.3(2) . . ?
C5 C4 C9 125.7(3) . . ?
C3 C4 C9 125.3(3) . . ?
C5 C4 Fe1 70.59(15) . . ?
C3 C4 Fe1 70.25(15) . . ?
C9 C4 Fe1 132.3(2) . . ?
C4 C5 C1 108.3(2) . . ?
C4 C5 C10 127.1(3) . . ?
C1 C5 C10 124.5(3) . . ?
C4 C5 Fe1 70.81(16) . . ?
C1 C5 Fe1 68.89(15) . . ?
C10 C5 Fe1 129.3(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 110.60(19) . . ?
C12 C11 H11A 109.5 . . ?
P1 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
P1 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 P2 106.65(18) . . ?
C11 C12 H12A 110.4 . . ?
P2 C12 H12A 110.4 . . ?
C11 C12 H12B 110.4 . . ?
P2 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C14 C13 C18 118.5(3) . . ?
C14 C13 P1 121.1(2) . . ?
C18 C13 P1 120.4(2) . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C24 C19 C20 117.6(3) . . ?
C24 C19 P1 121.5(2) . . ?
C20 C19 P1 120.9(2) . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 121.1(3) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C26 C25 C30 118.3(3) . . ?
C26 C25 P2 120.9(2) . . ?
C30 C25 P2 120.7(3) . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 121.3(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
C32 C31 C36 118.0(3) . . ?
C32 C31 P2 120.4(2) . . ?
C36 C31 P2 121.4(3) . . ?
C31 C32 C33 121.3(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.9(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C38 C37 Fe1 179.0(3) . . ?
C37 C38 C39 174.6(3) . . ?
C38 C39 S2 124.0(3) . . ?
C38 C39 S1 122.0(2) . . ?
S2 C39 S1 113.79(18) . . ?
C41 C40 S2 117.4(3) . . ?
C41 C40 H40 121.3 . . ?
S2 C40 H40 121.3 . . ?
C40 C41 S1 116.2(3) . . ?
C40 C41 H41 121.9 . . ?
S1 C41 H41 121.9 . . ?
C46 C42 C47 91(4) . . ?
C46 C42 C43 32(3) . 2_655 ?
C47 C42 C43 62(4) . 2_655 ?
C46 C42 C44 50(3) . 2_655 ?
C47 C42 C44 44(4) . 2_655 ?
C43 C42 C44 19.0(14) 2_655 2_655 ?
C46 C42 C45 20(3) . 2_655 ?
C47 C42 C45 72(5) . 2_655 ?
C43 C42 C45 22.9(14) 2_655 2_655 ?
C44 C42 C45 36.8(10) 2_655 2_655 ?
C44 C43 C45 116(6) . . ?
C44 C43 C46 135(6) . 2_655 ?
C45 C43 C46 81(5) . 2_655 ?
C44 C43 C47 83(4) . 2_655 ?
C45 C43 C47 112(4) . 2_655 ?
C46 C43 C47 53(3) 2_655 2_655 ?
C44 C43 C42 106(5) . 2_655 ?
C45 C43 C42 105(4) . 2_655 ?
C46 C43 C42 31(3) 2_655 2_655 ?
C47 C43 C42 23.5(17) 2_655 2_655 ?
C44 C43 C45 50(4) . 2 ?
C45 C43 C45 74(4) . 2 ?
C46 C43 C45 150(4) 2_655 2 ?
C47 C43 C45 123(3) 2_655 2 ?
C42 C43 C45 144.6(16) 2_655 2 ?
C44 C43 C44 81(4) . 2 ?
C45 C43 C44 43(3) . 2 ?
C46 C43 C44 123(4) 2_655 2 ?
C47 C43 C44 132(2) 2_655 2 ?
C42 C43 C44 140.9(14) 2_655 2 ?
C45 C43 C44 32.1(10) 2 2 ?
C43 C44 C47 72(4) . 2_655 ?
C43 C44 C45 36(4) . . ?
C47 C44 C45 87(2) 2_655 . ?
C43 C44 C45 114(5) . 2 ?
C47 C44 C45 147(2) 2_655 2 ?
C45 C44 C45 84(2) . 2 ?
C43 C44 C42 55(4) . 2_655 ?
C47 C44 C42 17.4(15) 2_655 2_655 ?
C45 C44 C42 75.8(16) . 2_655 ?
C45 C44 C42 152.6(15) 2 2_655 ?
C43 C44 C46 27(4) . 2_655 ?
C47 C44 C46 45(2) 2_655 2_655 ?
C45 C44 C46 49.2(19) . 2_655 ?
C45 C44 C46 133(2) 2 2_655 ?
C42 C44 C46 29.1(16) 2_655 2_655 ?
C43 C44 C43 99(4) . 2 ?
C47 C44 C43 135.8(16) 2_655 2 ?
C45 C44 C43 66.8(16) . 2 ?
C45 C44 C43 17.8(14) 2 2 ?
C42 C44 C43 135.9(10) 2_655 2 ?
C46 C44 C43 115(2) 2_655 2 ?
C43 C44 C44 83(4) . 2 ?
C47 C44 C44 129(2) 2_655 2 ?
C45 C44 C44 51.2(17) . 2 ?
C45 C44 C44 32.6(10) 2 2 ?
C42 C44 C44 124.3(13) 2_655 2 ?
C46 C44 C44 100.3(19) 2_655 2 ?
C43 C44 C44 16.2(10) 2 2 ?
C43 C45 C44 28(3) . . ?
C43 C45 C44 120(5) . 2 ?
C44 C45 C44 96(2) . 2 ?
C43 C45 C45 84(4) . 2 ?
C44 C45 C45 59.6(17) . 2 ?
C44 C45 C45 36.6(12) 2 2 ?
C43 C45 C46 55(3) . 2_655 ?
C44 C45 C46 77(3) . 2_655 ?
C44 C45 C46 172(3) 2 2_655 ?
C45 C45 C46 136(3) 2 2_655 ?
C43 C45 C43 106(4) . 2 ?
C44 C45 C43 81.1(17) . 2 ?
C44 C45 C43 16.0(13) 2 2 ?
C45 C45 C43 22.1(11) 2 2 ?
C46 C45 C43 156(3) 2_655 2 ?
C43 C45 C47 45(3) . 2_655 ?
C44 C45 C47 52.1(16) . 2_655 ?
C44 C45 C47 137(2) 2 2_655 ?
C45 C45 C47 106(2) 2 2_655 ?
C46 C45 C47 34(2) 2_655 2_655 ?
C43 C45 C47 122.0(19) 2 2_655 ?
C43 C45 C42 52(3) . 2_655 ?
C44 C45 C42 67.4(16) . 2_655 ?
C44 C45 C42 155.9(19) 2 2_655 ?
C45 C45 C42 124(2) 2 2_655 ?
C46 C45 C42 16.2(18) 2_655 2_655 ?
C43 C45 C42 140.9(15) 2 2_655 ?
C47 C45 C42 19.0(12) 2_655 2_655 ?
C43 C45 C47 111(4) . 1_455 ?
C44 C45 C47 92.3(19) . 1_455 ?
C44 C45 C47 14.9(10) 2 1_455 ?
C45 C45 C47 35.4(13) 2 1_455 ?
C46 C45 C47 166(3) 2_655 1_455 ?
C43 C45 C47 22.5(9) 2 1_455 ?
C47 C45 C47 141.1(16) 2_655 1_455 ?
C42 C45 C47 159.3(16) 2_655 1_455 ?
C42 C46 C43 117(5) . 2_655 ?
C42 C46 C47 34(3) . . ?
C43 C46 C47 85(4) 2_655 . ?
C42 C46 C44 100(3) . 2_655 ?
C43 C46 C44 18(3) 2_655 2_655 ?
C47 C46 C44 68(3) . 2_655 ?
C42 C46 C45 144(4) . 2_655 ?
C43 C46 C45 43(3) 2_655 2_655 ?
C47 C46 C45 111(5) . 2_655 ?
C44 C46 C45 54(2) 2_655 2_655 ?
C42 C47 C44 119(5) . 2_655 ?
C42 C47 C43 95(5) . 2_655 ?
C44 C47 C43 25(2) 2_655 2_655 ?
C42 C47 C46 55(3) . . ?
C44 C47 C46 67(4) 2_655 . ?
C43 C47 C46 42(3) 2_655 . ?
C42 C47 C45 89(5) . 2_655 ?
C44 C47 C45 40.5(16) 2_655 2_655 ?
C43 C47 C45 23.1(17) 2_655 2_655 ?
C46 C47 C45 35(3) . 2_655 ?
C42 C47 C45 127(5) . 1_655 ?
C44 C47 C45 17.8(12) 2_655 1_655 ?
C43 C47 C45 35(2) 2_655 1_655 ?
C46 C47 C45 72(4) . 1_655 ?
C45 C47 C45 38.9(16) 2_655 1_655 ?

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
C37 Fe1 P1 C13 -43.06(13) . . . . ?
C1 Fe1 P1 C13 54.6(4) . . . . ?
C2 Fe1 P1 C13 136.17(15) . . . . ?
C5 Fe1 P1 C13 40.55(14) . . . . ?
C4 Fe1 P1 C13 72.00(13) . . . . ?
C3 Fe1 P1 C13 112.17(13) . . . . ?
P2 Fe1 P1 C13 -126.45(11) . . . . ?
C37 Fe1 P1 C19 -167.06(13) . . . . ?
C1 Fe1 P1 C19 -69.4(4) . . . . ?
C2 Fe1 P1 C19 12.18(17) . . . . ?
C5 Fe1 P1 C19 -83.44(15) . . . . ?
C4 Fe1 P1 C19 -52.00(14) . . . . ?
C3 Fe1 P1 C19 -11.82(14) . . . . ?
P2 Fe1 P1 C19 109.56(11) . . . . ?
C37 Fe1 P1 C11 75.27(13) . . . . ?
C1 Fe1 P1 C11 173.0(3) . . . . ?
C2 Fe1 P1 C11 -105.50(16) . . . . ?
C5 Fe1 P1 C11 158.88(14) . . . . ?
C4 Fe1 P1 C11 -169.67(13) . . . . ?
C3 Fe1 P1 C11 -129.50(13) . . . . ?
P2 Fe1 P1 C11 -8.12(10) . . . . ?
C37 Fe1 P2 C25 60.77(15) . . . . ?
C1 Fe1 P2 C25 -32.94(15) . . . . ?
C2 Fe1 P2 C25 -72.16(15) . . . . ?
C5 Fe1 P2 C25 -14.35(18) . . . . ?
C4 Fe1 P2 C25 -101.6(3) . . . . ?
C3 Fe1 P2 C25 -105.56(15) . . . . ?
P1 Fe1 P2 C25 147.33(12) . . . . ?
C37 Fe1 P2 C12 -57.09(14) . . . . ?
C1 Fe1 P2 C12 -150.80(13) . . . . ?
C2 Fe1 P2 C12 169.98(13) . . . . ?
C5 Fe1 P2 C12 -132.21(17) . . . . ?
C4 Fe1 P2 C12 140.6(3) . . . . ?
C3 Fe1 P2 C12 136.58(14) . . . . ?
P1 Fe1 P2 C12 29.48(11) . . . . ?
C37 Fe1 P2 C31 -171.26(14) . . . . ?
C1 Fe1 P2 C31 95.03(14) . . . . ?
C2 Fe1 P2 C31 55.81(14) . . . . ?
C5 Fe1 P2 C31 113.63(18) . . . . ?
C4 Fe1 P2 C31 26.4(3) . . . . ?
C3 Fe1 P2 C31 22.41(15) . . . . ?
P1 Fe1 P2 C31 -84.69(12) . . . . ?
C37 Fe1 C1 C2 -164.74(17) . . . . ?
C5 Fe1 C1 C2 116.5(2) . . . . ?
C4 Fe1 C1 C2 80.01(18) . . . . ?
C3 Fe1 C1 C2 36.71(16) . . . . ?
P2 Fe1 C1 C2 -80.15(16) . . . . ?
P1 Fe1 C1 C2 98.7(4) . . . . ?
C37 Fe1 C1 C5 78.79(17) . . . . ?
C2 Fe1 C1 C5 -116.5(2) . . . . ?
C4 Fe1 C1 C5 -36.47(16) . . . . ?
C3 Fe1 C1 C5 -79.76(17) . . . . ?
P2 Fe1 C1 C5 163.38(14) . . . . ?
P1 Fe1 C1 C5 -17.8(4) . . . . ?
C37 Fe1 C1 C6 -41.3(3) . . . . ?
C2 Fe1 C1 C6 123.4(4) . . . . ?
C5 Fe1 C1 C6 -120.1(3) . . . . ?
C4 Fe1 C1 C6 -156.6(3) . . . . ?
C3 Fe1 C1 C6 160.1(3) . . . . ?
P2 Fe1 C1 C6 43.3(3) . . . . ?
P1 Fe1 C1 C6 -137.9(3) . . . . ?
C5 C1 C2 C3 2.9(3) . . . . ?
C6 C1 C2 C3 177.5(3) . . . . ?
Fe1 C1 C2 C3 -59.84(19) . . . . ?
C5 C1 C2 C7 -168.1(3) . . . . ?
C6 C1 C2 C7 6.5(5) . . . . ?
Fe1 C1 C2 C7 129.1(3) . . . . ?
C5 C1 C2 Fe1 62.72(19) . . . . ?
C6 C1 C2 Fe1 -122.7(3) . . . . ?
C37 Fe1 C2 C3 140.68(18) . . . . ?
C1 Fe1 C2 C3 119.6(2) . . . . ?
C5 Fe1 C2 C3 80.66(18) . . . . ?
C4 Fe1 C2 C3 38.12(16) . . . . ?
P2 Fe1 C2 C3 -131.53(15) . . . . ?
P1 Fe1 C2 C3 -38.3(2) . . . . ?
C37 Fe1 C2 C1 21.1(2) . . . . ?
C5 Fe1 C2 C1 -38.92(17) . . . . ?
C4 Fe1 C2 C1 -81.47(18) . . . . ?
C3 Fe1 C2 C1 -119.6(2) . . . . ?
P2 Fe1 C2 C1 108.89(16) . . . . ?
P1 Fe1 C2 C1 -157.85(13) . . . . ?
C37 Fe1 C2 C7 -98.5(3) . . . . ?
C1 Fe1 C2 C7 -119.6(4) . . . . ?
C5 Fe1 C2 C7 -158.5(4) . . . . ?
C4 Fe1 C2 C7 159.0(4) . . . . ?
C3 Fe1 C2 C7 120.9(4) . . . . ?
P2 Fe1 C2 C7 -10.7(3) . . . . ?
P1 Fe1 C2 C7 82.6(3) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C7 C2 C3 C4 169.1(3) . . . . ?
Fe1 C2 C3 C4 -60.82(18) . . . . ?
C1 C2 C3 C8 -170.7(3) . . . . ?
C7 C2 C3 C8 0.3(4) . . . . ?
Fe1 C2 C3 C8 130.4(3) . . . . ?
C1 C2 C3 Fe1 58.87(18) . . . . ?
C7 C2 C3 Fe1 -130.1(3) . . . . ?
C37 Fe1 C3 C2 -89.3(3) . . . . ?
C1 Fe1 C3 C2 -37.16(16) . . . . ?
C5 Fe1 C3 C2 -80.88(18) . . . . ?
C4 Fe1 C3 C2 -117.8(2) . . . . ?
P2 Fe1 C3 C2 60.09(18) . . . . ?
P1 Fe1 C3 C2 155.74(14) . . . . ?
C37 Fe1 C3 C4 28.5(3) . . . . ?
C1 Fe1 C3 C4 80.65(19) . . . . ?
C2 Fe1 C3 C4 117.8(2) . . . . ?
C5 Fe1 C3 C4 36.93(17) . . . . ?
P2 Fe1 C3 C4 177.90(14) . . . . ?
P1 Fe1 C3 C4 -86.44(17) . . . . ?
C37 Fe1 C3 C8 148.2(3) . . . . ?
C1 Fe1 C3 C8 -159.7(3) . . . . ?
C2 Fe1 C3 C8 -122.5(4) . . . . ?
C5 Fe1 C3 C8 156.6(4) . . . . ?
C4 Fe1 C3 C8 119.7(4) . . . . ?
P2 Fe1 C3 C8 -62.4(3) . . . . ?
P1 Fe1 C3 C8 33.2(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C8 C3 C4 C5 169.3(3) . . . . ?
Fe1 C3 C4 C5 -60.62(19) . . . . ?
C2 C3 C4 C9 -170.6(3) . . . . ?
C8 C3 C4 C9 -1.6(4) . . . . ?
Fe1 C3 C4 C9 128.5(3) . . . . ?
C2 C3 C4 Fe1 60.87(18) . . . . ?
C8 C3 C4 Fe1 -130.1(3) . . . . ?
C37 Fe1 C4 C5 -47.2(2) . . . . ?
C1 Fe1 C4 C5 37.54(17) . . . . ?
C2 Fe1 C4 C5 81.01(18) . . . . ?
C3 Fe1 C4 C5 118.7(2) . . . . ?
P2 Fe1 C4 C5 113.3(3) . . . . ?
P1 Fe1 C4 C5 -137.92(15) . . . . ?
C37 Fe1 C4 C3 -165.92(17) . . . . ?
C1 Fe1 C4 C3 -81.16(18) . . . . ?
C2 Fe1 C4 C3 -37.69(17) . . . . ?
C5 Fe1 C4 C3 -118.7(2) . . . . ?
P2 Fe1 C4 C3 -5.4(4) . . . . ?
P1 Fe1 C4 C3 103.38(16) . . . . ?
C37 Fe1 C4 C9 73.9(3) . . . . ?
C1 Fe1 C4 C9 158.7(3) . . . . ?
C2 Fe1 C4 C9 -157.9(3) . . . . ?
C5 Fe1 C4 C9 121.1(4) . . . . ?
C3 Fe1 C4 C9 -120.2(4) . . . . ?
P2 Fe1 C4 C9 -125.6(3) . . . . ?
P1 Fe1 C4 C9 -16.8(3) . . . . ?
C3 C4 C5 C1 1.5(3) . . . . ?
C9 C4 C5 C1 172.4(3) . . . . ?
Fe1 C4 C5 C1 -58.88(18) . . . . ?
C3 C4 C5 C10 -174.3(3) . . . . ?
C9 C4 C5 C10 -3.4(5) . . . . ?
Fe1 C4 C5 C10 125.3(3) . . . . ?
C3 C4 C5 Fe1 60.40(18) . . . . ?
C9 C4 C5 Fe1 -128.8(3) . . . . ?
C2 C1 C5 C4 -2.7(3) . . . . ?
C6 C1 C5 C4 -177.5(3) . . . . ?
Fe1 C1 C5 C4 60.07(19) . . . . ?
C2 C1 C5 C10 173.2(3) . . . . ?
C6 C1 C5 C10 -1.6(4) . . . . ?
Fe1 C1 C5 C10 -124.0(3) . . . . ?
C2 C1 C5 Fe1 -62.79(19) . . . . ?
C6 C1 C5 Fe1 122.4(3) . . . . ?
C37 Fe1 C5 C4 138.38(18) . . . . ?
C1 Fe1 C5 C4 -119.4(2) . . . . ?
C2 Fe1 C5 C4 -80.74(18) . . . . ?
C3 Fe1 C5 C4 -37.74(16) . . . . ?
P2 Fe1 C5 C4 -147.74(14) . . . . ?
P1 Fe1 C5 C4 55.29(18) . . . . ?
C37 Fe1 C5 C1 -102.21(17) . . . . ?
C2 Fe1 C5 C1 38.67(16) . . . . ?
C4 Fe1 C5 C1 119.4(2) . . . . ?
C3 Fe1 C5 C1 81.67(18) . . . . ?
P2 Fe1 C5 C1 -28.3(2) . . . . ?
P1 Fe1 C5 C1 174.70(13) . . . . ?
C37 Fe1 C5 C10 15.7(3) . . . . ?
C1 Fe1 C5 C10 117.9(4) . . . . ?
C2 Fe1 C5 C10 156.6(3) . . . . ?
C4 Fe1 C5 C10 -122.7(4) . . . . ?
C3 Fe1 C5 C10 -160.4(3) . . . . ?
P2 Fe1 C5 C10 89.6(3) . . . . ?
P1 Fe1 C5 C10 -67.4(3) . . . . ?
C13 P1 C11 C12 107.4(2) . . . . ?
C19 P1 C11 C12 -150.2(2) . . . . ?
Fe1 P1 C11 C12 -20.1(2) . . . . ?
P1 C11 C12 P2 42.8(2) . . . . ?
C25 P2 C12 C11 -176.2(2) . . . . ?
C31 P2 C12 C11 79.9(2) . . . . ?
Fe1 P2 C12 C11 -49.1(2) . . . . ?
C19 P1 C13 C14 -60.6(3) . . . . ?
C11 P1 C13 C14 43.7(3) . . . . ?
Fe1 P1 C13 C14 164.8(2) . . . . ?
C19 P1 C13 C18 117.3(2) . . . . ?
C11 P1 C13 C18 -138.4(2) . . . . ?
Fe1 P1 C13 C18 -17.3(3) . . . . ?
C18 C13 C14 C15 0.4(5) . . . . ?
P1 C13 C14 C15 178.3(3) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C15 C16 C17 C18 0.7(6) . . . . ?
C16 C17 C18 C13 -1.7(5) . . . . ?
C14 C13 C18 C17 1.1(4) . . . . ?
P1 C13 C18 C17 -176.8(2) . . . . ?
C13 P1 C19 C24 -29.9(3) . . . . ?
C11 P1 C19 C24 -135.9(3) . . . . ?
Fe1 P1 C19 C24 102.8(3) . . . . ?
C13 P1 C19 C20 153.2(3) . . . . ?
C11 P1 C19 C20 47.2(3) . . . . ?
Fe1 P1 C19 C20 -74.1(3) . . . . ?
C24 C19 C20 C21 0.5(5) . . . . ?
P1 C19 C20 C21 177.5(3) . . . . ?
C19 C20 C21 C22 -0.3(6) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C22 C23 C24 C19 1.0(6) . . . . ?
C20 C19 C24 C23 -0.8(5) . . . . ?
P1 C19 C24 C23 -177.8(3) . . . . ?
C12 P2 C25 C26 40.1(3) . . . . ?
C31 P2 C25 C26 143.5(3) . . . . ?
Fe1 P2 C25 C26 -78.8(3) . . . . ?
C12 P2 C25 C30 -144.0(3) . . . . ?
C31 P2 C25 C30 -40.6(3) . . . . ?
Fe1 P2 C25 C30 97.1(3) . . . . ?
C30 C25 C26 C27 1.0(5) . . . . ?
P2 C25 C26 C27 177.0(3) . . . . ?
C25 C26 C27 C28 -0.9(5) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C27 C28 C29 C30 0.8(6) . . . . ?
C28 C29 C30 C25 -0.6(6) . . . . ?
C26 C25 C30 C29 -0.3(5) . . . . ?
P2 C25 C30 C29 -176.3(3) . . . . ?
C25 P2 C31 C32 142.0(3) . . . . ?
C12 P2 C31 C32 -110.9(3) . . . . ?
Fe1 P2 C31 C32 6.5(3) . . . . ?
C25 P2 C31 C36 -42.4(3) . . . . ?
C12 P2 C31 C36 64.7(3) . . . . ?
Fe1 P2 C31 C36 -177.9(2) . . . . ?
C36 C31 C32 C33 0.2(5) . . . . ?
P2 C31 C32 C33 176.0(3) . . . . ?
C31 C32 C33 C34 0.4(6) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C33 C34 C35 C36 -1.2(6) . . . . ?
C34 C35 C36 C31 1.8(6) . . . . ?
C32 C31 C36 C35 -1.3(5) . . . . ?
P2 C31 C36 C35 -177.0(3) . . . . ?
C1 Fe1 C37 C38 -57(16) . . . . ?
C2 Fe1 C37 C38 -70(16) . . . . ?
C5 Fe1 C37 C38 -18(16) . . . . ?
C4 Fe1 C37 C38 9(16) . . . . ?
C3 Fe1 C37 C38 -10(16) . . . . ?
P2 Fe1 C37 C38 -164(16) . . . . ?
P1 Fe1 C37 C38 109(16) . . . . ?
Fe1 C37 C38 C39 -146(14) . . . . ?
C37 C38 C39 S2 -102(3) . . . . ?
C37 C38 C39 S1 72(4) . . . . ?
C40 S2 C39 C38 176.1(3) . . . . ?
C40 S2 C39 S1 1.4(3) . . . . ?
C41 S1 C39 C38 -175.7(3) . . . . ?
C41 S1 C39 S2 -0.9(3) . . . . ?
C39 S2 C40 C41 -1.6(4) . . . . ?
S2 C40 C41 S1 1.3(5) . . . . ?
C39 S1 C41 C40 -0.2(4) . . . . ?
C45 C43 C44 C47 111(6) . . . 2_655 ?
C46 C43 C44 C47 7(8) 2_655 . . 2_655 ?
C42 C43 C44 C47 -5(2) 2_655 . . 2_655 ?
C45 C43 C44 C47 146(3) 2 . . 2_655 ?
C44 C43 C44 C47 135.3(17) 2 . . 2_655 ?
C46 C43 C44 C45 -105(10) 2_655 . . . ?
C47 C43 C44 C45 -111(6) 2_655 . . . ?
C42 C43 C44 C45 -116(7) 2_655 . . . ?
C45 C43 C44 C45 34(8) 2 . . . ?
C44 C43 C44 C45 24(6) 2 . . . ?
C45 C43 C44 C45 -34(8) . . . 2 ?
C46 C43 C44 C45 -139(7) 2_655 . . 2 ?
C47 C43 C44 C45 -146(3) 2_655 . . 2 ?
C42 C43 C44 C45 -151(2) 2_655 . . 2 ?
C44 C43 C44 C45 -10(2) 2 . . 2 ?
C45 C43 C44 C42 116(7) . . . 2_655 ?
C46 C43 C44 C42 12(6) 2_655 . . 2_655 ?
C47 C43 C44 C42 5(2) 2_655 . . 2_655 ?
C45 C43 C44 C42 151(2) 2 . . 2_655 ?
C44 C43 C44 C42 140(2) 2 . . 2_655 ?
C45 C43 C44 C46 105(10) . . . 2_655 ?
C47 C43 C44 C46 -7(8) 2_655 . . 2_655 ?
C42 C43 C44 C46 -12(6) 2_655 . . 2_655 ?
C45 C43 C44 C46 139(7) 2 . . 2_655 ?
C44 C43 C44 C46 129(8) 2 . . 2_655 ?
C45 C43 C44 C43 -24(6) . . . 2 ?
C46 C43 C44 C43 -129(8) 2_655 . . 2 ?
C47 C43 C44 C43 -135.3(17) 2_655 . . 2 ?
C42 C43 C44 C43 -140(2) 2_655 . . 2 ?
C45 C43 C44 C43 10(2) 2 . . 2 ?
C44 C43 C44 C43 0.000(5) 2 . . 2 ?
C45 C43 C44 C44 -24(6) . . . 2 ?
C46 C43 C44 C44 -129(8) 2_655 . . 2 ?
C47 C43 C44 C44 -135.3(17) 2_655 . . 2 ?
C42 C43 C44 C44 -140(2) 2_655 . . 2 ?
C45 C43 C44 C44 10(2) 2 . . 2 ?
C46 C43 C45 C44 136(7) 2_655 . . . ?
C47 C43 C45 C44 93(6) 2_655 . . . ?
C42 C43 C45 C44 117(7) 2_655 . . . ?
C45 C43 C45 C44 -27(7) 2 . . . ?
C44 C43 C45 C44 -36(8) 2 . . . ?
C44 C43 C45 C44 36(8) . . . 2 ?
C46 C43 C45 C44 172(3) 2_655 . . 2 ?
C47 C43 C45 C44 129(4) 2_655 . . 2 ?
C42 C43 C45 C44 153(2) 2_655 . . 2 ?
C45 C43 C45 C44 10(2) 2 . . 2 ?
C44 C43 C45 C45 27(7) . . . 2 ?
C46 C43 C45 C45 163(3) 2_655 . . 2 ?
C47 C43 C45 C45 119(4) 2_655 . . 2 ?
C42 C43 C45 C45 143(2) 2_655 . . 2 ?
C44 C43 C45 C45 -10(2) 2 . . 2 ?
C44 C43 C45 C46 -136(7) . . . 2_655 ?
C47 C43 C45 C46 -43(3) 2_655 . . 2_655 ?
C42 C43 C45 C46 -20(2) 2_655 . . 2_655 ?
C45 C43 C45 C46 -163(3) 2 . . 2_655 ?
C44 C43 C45 C46 -172(3) 2 . . 2_655 ?
C44 C43 C45 C43 27(7) . . . 2 ?
C46 C43 C45 C43 163(3) 2_655 . . 2 ?
C47 C43 C45 C43 119(4) 2_655 . . 2 ?
C42 C43 C45 C43 143(2) 2_655 . . 2 ?
C45 C43 C45 C43 0.000(3) 2 . . 2 ?
C44 C43 C45 C43 -10(2) 2 . . 2 ?
C44 C43 C45 C47 -93(6) . . . 2_655 ?
C46 C43 C45 C47 43(3) 2_655 . . 2_655 ?
C42 C43 C45 C47 24(2) 2_655 . . 2_655 ?
C45 C43 C45 C47 -119(4) 2 . . 2_655 ?
C44 C43 C45 C47 -129(4) 2 . . 2_655 ?
C44 C43 C45 C42 -117(7) . . . 2_655 ?
C46 C43 C45 C42 20(2) 2_655 . . 2_655 ?
C47 C43 C45 C42 -24(2) 2_655 . . 2_655 ?
C45 C43 C45 C42 -143(2) 2 . . 2_655 ?
C44 C43 C45 C42 -153(2) 2 . . 2_655 ?
C44 C43 C45 C47 50(7) . . . 1_455 ?
C46 C43 C45 C47 -174(3) 2_655 . . 1_455 ?
C47 C43 C45 C47 143(3) 2_655 . . 1_455 ?
C42 C43 C45 C47 166.4(14) 2_655 . . 1_455 ?
C45 C43 C45 C47 23.2(14) 2 . . 1_455 ?
C44 C43 C45 C47 13.7(18) 2 . . 1_455 ?
C47 C44 C45 C43 -63(6) 2_655 . . . ?
C45 C44 C45 C43 149(8) 2 . . . ?
C42 C44 C45 C43 -49(6) 2_655 . . . ?
C46 C44 C45 C43 -36(6) 2_655 . . . ?
C43 C44 C45 C43 154(7) 2 . . . ?
C44 C44 C45 C43 149(8) 2 . . . ?
C43 C44 C45 C44 -149(8) . . . 2 ?
C47 C44 C45 C44 149(2) 2_655 . . 2 ?
C45 C44 C45 C44 0.000(2) 2 . . 2 ?
C42 C44 C45 C44 161.6(17) 2_655 . . 2 ?
C46 C44 C45 C44 175(3) 2_655 . . 2 ?
C43 C44 C45 C44 5.3(13) 2 . . 2 ?
C43 C44 C45 C45 -149(8) . . . 2 ?
C47 C44 C45 C45 149(2) 2_655 . . 2 ?
C42 C44 C45 C45 161.6(17) 2_655 . . 2 ?
C46 C44 C45 C45 175(3) 2_655 . . 2 ?
C43 C44 C45 C45 5.3(13) 2 . . 2 ?
C44 C44 C45 C45 0.000(2) 2 . . 2 ?
C43 C44 C45 C46 36(6) . . . 2_655 ?
C47 C44 C45 C46 -27(2) 2_655 . . 2_655 ?
C45 C44 C45 C46 -175(3) 2 . . 2_655 ?
C42 C44 C45 C46 -14(2) 2_655 . . 2_655 ?
C43 C44 C45 C46 -170(2) 2 . . 2_655 ?
C44 C44 C45 C46 -175(3) 2 . . 2_655 ?
C43 C44 C45 C43 -154(7) . . . 2 ?
C47 C44 C45 C43 143.2(16) 2_655 . . 2 ?
C45 C44 C45 C43 -5.3(13) 2 . . 2 ?
C42 C44 C45 C43 156.3(9) 2_655 . . 2 ?
C46 C44 C45 C43 170(2) 2_655 . . 2 ?
C44 C44 C45 C43 -5.3(13) 2 . . 2 ?
C43 C44 C45 C47 63(6) . . . 2_655 ?
C45 C44 C45 C47 -149(2) 2 . . 2_655 ?
C42 C44 C45 C47 13.1(15) 2_655 . . 2_655 ?
C46 C44 C45 C47 27(2) 2_655 . . 2_655 ?
C43 C44 C45 C47 -143.2(16) 2 . . 2_655 ?
C44 C44 C45 C47 -149(2) 2 . . 2_655 ?
C43 C44 C45 C42 49(6) . . . 2_655 ?
C47 C44 C45 C42 -13.1(15) 2_655 . . 2_655 ?
C45 C44 C45 C42 -161.6(17) 2 . . 2_655 ?
C46 C44 C45 C42 14(2) 2_655 . . 2_655 ?
C43 C44 C45 C42 -156.3(9) 2 . . 2_655 ?
C44 C44 C45 C42 -161.6(17) 2 . . 2_655 ?
C43 C44 C45 C47 -135(7) . . . 1_455 ?
C47 C44 C45 C47 162.9(12) 2_655 . . 1_455 ?
C45 C44 C45 C47 14.4(11) 2 . . 1_455 ?
C42 C44 C45 C47 176.0(13) 2_655 . . 1_455 ?
C46 C44 C45 C47 -170(2) 2_655 . . 1_455 ?
C43 C44 C45 C47 19.7(9) 2 . . 1_455 ?
C44 C44 C45 C47 14.4(11) 2 . . 1_455 ?
C47 C42 C46 C43 -25(6) . . . 2_655 ?
C44 C42 C46 C43 -7(3) 2_655 . . 2_655 ?
C45 C42 C46 C43 -47(6) 2_655 . . 2_655 ?
C43 C42 C46 C47 25(6) 2_655 . . . ?
C44 C42 C46 C47 19(4) 2_655 . . . ?
C45 C42 C46 C47 -21(8) 2_655 . . . ?
C47 C42 C46 C44 -19(4) . . . 2_655 ?
C43 C42 C46 C44 7(3) 2_655 . . 2_655 ?
C45 C42 C46 C44 -40(6) 2_655 . . 2_655 ?
C47 C42 C46 C45 21(8) . . . 2_655 ?
C43 C42 C46 C45 47(6) 2_655 . . 2_655 ?
C44 C42 C46 C45 40(6) 2_655 . . 2_655 ?
C46 C42 C47 C44 21(5) . . . 2_655 ?
C43 C42 C47 C44 6(3) 2_655 . . 2_655 ?
C45 C42 C47 C44 29(3) 2_655 . . 2_655 ?
C46 C42 C47 C43 15(4) . . . 2_655 ?
C44 C42 C47 C43 -6(3) 2_655 . . 2_655 ?
C45 C42 C47 C43 22.5(17) 2_655 . . 2_655 ?
C43 C42 C47 C46 -15(4) 2_655 . . . ?
C44 C42 C47 C46 -21(5) 2_655 . . . ?
C45 C42 C47 C46 8(3) 2_655 . . . ?
C46 C42 C47 C45 -8(3) . . . 2_655 ?
C43 C42 C47 C45 -22.5(17) 2_655 . . 2_655 ?
C44 C42 C47 C45 -29(3) 2_655 . . 2_655 ?
C46 C42 C47 C45 2(5) . . . 1_655 ?
C43 C42 C47 C45 -13(2) 2_655 . . 1_655 ?
C44 C42 C47 C45 -19.0(18) 2_655 . . 1_655 ?
C45 C42 C47 C45 9(3) 2_655 . . 1_655 ?
C43 C46 C47 C42 157(6) 2_655 . . . ?
C44 C46 C47 C42 160(5) 2_655 . . . ?
C45 C46 C47 C42 -167(5) 2_655 . . . ?
C42 C46 C47 C44 -160(5) . . . 2_655 ?
C43 C46 C47 C44 -3(3) 2_655 . . 2_655 ?
C45 C46 C47 C44 33(3) 2_655 . . 2_655 ?
C42 C46 C47 C43 -157(6) . . . 2_655 ?
C44 C46 C47 C43 3(3) 2_655 . . 2_655 ?
C45 C46 C47 C43 36(3) 2_655 . . 2_655 ?
C42 C46 C47 C45 167(5) . . . 2_655 ?
C43 C46 C47 C45 -36(3) 2_655 . . 2_655 ?
C44 C46 C47 C45 -33(3) 2_655 . . 2_655 ?
C42 C46 C47 C45 -178(4) . . . 1_655 ?
C43 C46 C47 C45 -21(3) 2_655 . . 1_655 ?
C44 C46 C47 C45 -18.2(11) 2_655 . . 1_655 ?
C45 C46 C47 C45 15(3) 2_655 . . 1_655 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.97
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_mar293
_audit_block_doi                 10.5517/cc7b7md
_database_code_depnum_ccdc_archive 'CCDC 218383'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.200305485 2004
_audit_update_record             
;
2003-08-27 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H29 Cl4 N4 O6 Re'
_chemical_formula_sum            'C38 H29 Cl4 N4 O6 Re'
_chemical_formula_weight         965.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Re Re -1.0185 7.2310 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   12.039(2)
_cell_length_b                   12.503(3)
_cell_length_c                   13.461(3)
_cell_angle_alpha                94.26(3)
_cell_angle_beta                 95.68(3)
_cell_angle_gamma                110.43(3)
_cell_volume                     1876.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    3.575
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Marresearch Imaging Plate mar300'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9405
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.58
_reflns_number_total             5848
_reflns_number_gt                4874
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       MarControl
_computing_cell_refinement       Scalepack
_computing_data_reduction        Denzo
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0779P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5848
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_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
Re1 Re 0.36258(3) 0.14049(2) 0.36468(2) 0.05944(15) Uani 1 1 d . . .
Cl1 Cl 0.4728(3) 0.3166(2) 0.2914(2) 0.1017(8) Uani 1 1 d . . .
Cl2 Cl 0.3537(4) 0.7292(4) 1.1061(4) 0.1737(16) Uani 1 1 d . . .
Cl3 Cl 0.4130(4) 0.7812(4) 0.9101(3) 0.1490(14) Uani 1 1 d . . .
Cl4 Cl 0.3281(5) 0.9271(4) 1.0278(4) 0.189(2) Uani 1 1 d . . .
O1 O 0.2354(9) -0.0623(8) 0.4561(7) 0.100(3) Uani 1 1 d . . .
O2 O 0.5160(6) 0.0060(6) 0.2946(6) 0.108(2) Uani 1 1 d . . .
O3 O 0.1942(8) 0.0443(8) 0.1657(6) 0.131(3) Uani 1 1 d . . .
O4 O -0.0028(5) 0.4185(6) 0.5807(5) 0.102(2) Uani 1 1 d . . .
O5 O 0.1822(4) 0.5282(5) 0.6482(4) 0.0778(16) Uani 1 1 d . . .
O6 O -0.0918(6) 0.7829(5) 1.0108(4) 0.0783(16) Uani 1 1 d . . .
N1 N 0.4791(5) 0.2348(5) 0.4997(4) 0.0566(14) Uani 1 1 d . . .
N2 N 0.2691(5) 0.2419(5) 0.4323(4) 0.0549(13) Uani 1 1 d . . .
N3 N -0.0608(6) 0.5832(5) 0.9286(5) 0.0675(16) Uani 1 1 d . . .
N4 N -0.0628(5) 0.7052(6) 1.1633(5) 0.0737(17) Uani 1 1 d . . .
C1 C 0.2703(9) 0.0013(7) 0.4358(8) 0.070(3) Uani 1 1 d . . .
C2 C 0.4604(8) 0.0562(7) 0.3199(7) 0.078(2) Uani 1 1 d . . .
C3 C 0.2564(9) 0.0808(8) 0.2403(7) 0.087(3) Uani 1 1 d . . .
C4 C 0.5856(7) 0.2266(7) 0.5321(6) 0.069(2) Uani 1 1 d . . .
H4 H 0.6033 0.1651 0.5044 0.082 Uiso 1 1 calc R . .
C5 C 0.6677(7) 0.3044(8) 0.6034(6) 0.076(2) Uani 1 1 d . . .
H5 H 0.7402 0.2957 0.6224 0.092 Uiso 1 1 calc R . .
C6 C 0.6447(7) 0.3971(8) 0.6482(6) 0.072(2) Uani 1 1 d . . .
C7 C 0.5330(7) 0.4031(6) 0.6175(6) 0.0636(18) Uani 1 1 d . . .
H7 H 0.5123 0.4622 0.6464 0.076 Uiso 1 1 calc R . .
C8 C 0.4529(6) 0.3218(5) 0.5444(5) 0.0518(15) Uani 1 1 d . . .
C9 C 0.3314(6) 0.3203(6) 0.5120(5) 0.0552(16) Uani 1 1 d . . .
C10 C 0.2803(6) 0.3890(6) 0.5614(5) 0.0571(16) Uani 1 1 d . . .
H10 H 0.3256 0.4449 0.6136 0.069 Uiso 1 1 calc R . .
C11 C 0.1625(7) 0.3740(6) 0.5328(5) 0.0606(17) Uani 1 1 d . . .
C12 C 0.0985(7) 0.2942(7) 0.4519(6) 0.072(2) Uani 1 1 d . . .
H12 H 0.0192 0.2841 0.4304 0.087 Uiso 1 1 calc R . .
C13 C 0.1538(7) 0.2305(7) 0.4040(6) 0.067(2) Uani 1 1 d . . .
H13 H 0.1104 0.1769 0.3496 0.080 Uiso 1 1 calc R . .
C14 C 0.7354(9) 0.4903(9) 0.7228(8) 0.103(3) Uani 1 1 d . . .
H14A H 0.7017 0.5461 0.7436 0.155 Uiso 1 1 calc R . .
H14B H 0.8055 0.5269 0.6920 0.155 Uiso 1 1 calc R . .
H14C H 0.7568 0.4570 0.7804 0.155 Uiso 1 1 calc R . .
C15 C 0.1013(7) 0.4404(6) 0.5899(6) 0.0640(18) Uani 1 1 d . . .
C16 C 0.1537(7) 0.6189(7) 0.6929(6) 0.068(2) Uani 1 1 d . . .
C17 C 0.0814(6) 0.6034(7) 0.7683(5) 0.0629(18) Uani 1 1 d . . .
H17 H 0.0460 0.5310 0.7885 0.075 Uiso 1 1 calc R . .
C18 C 0.0627(6) 0.6984(6) 0.8132(5) 0.0590(17) Uani 1 1 d . . .
C19 C 0.1189(7) 0.8079(7) 0.7821(5) 0.0645(19) Uani 1 1 d . . .
C20 C 0.1900(7) 0.8189(7) 0.7037(6) 0.074(2) Uani 1 1 d . . .
H20 H 0.2248 0.8897 0.6805 0.089 Uiso 1 1 calc R . .
C21 C 0.2068(8) 0.7223(8) 0.6618(6) 0.078(2) Uani 1 1 d . . .
H21 H 0.2555 0.7287 0.6113 0.094 Uiso 1 1 calc R . .
C22 C -0.0072(6) 0.6908(6) 0.8943(5) 0.0582(17) Uani 1 1 d . . .
C23 C -0.0241(7) 0.7867(6) 0.9361(5) 0.0606(18) Uani 1 1 d . . .
C24 C 0.0302(8) 0.8945(7) 0.9016(6) 0.074(2) Uani 1 1 d . . .
H24 H 0.0178 0.9584 0.9308 0.089 Uiso 1 1 calc R . .
C25 C 0.0989(7) 0.9067(7) 0.8281(6) 0.0693(19) Uani 1 1 d . . .
H25 H 0.1337 0.9785 0.8066 0.083 Uiso 1 1 calc R . .
C26 C -0.1167(8) 0.5803(7) 1.0036(6) 0.076(2) Uani 1 1 d . . .
H26 H -0.1545 0.5084 1.0237 0.091 Uiso 1 1 calc R . .
C27 C -0.1283(7) 0.6812(7) 1.0635(6) 0.069(2) Uani 1 1 d . . .
C28 C -0.2580(7) 0.6661(8) 1.0868(7) 0.080(2) Uani 1 1 d . . .
C29 C -0.2313(7) 0.7459(7) 1.1803(6) 0.0678(19) Uani 1 1 d . . .
C30 C -0.1127(7) 0.7663(7) 1.2245(6) 0.0650(18) Uani 1 1 d . . .
C31 C 0.0651(8) 0.7311(10) 1.1750(8) 0.105(3) Uani 1 1 d . . .
H31A H 0.0832 0.6804 1.1276 0.158 Uiso 1 1 calc R . .
H31B H 0.0917 0.7210 1.2420 0.158 Uiso 1 1 calc R . .
H31C H 0.1051 0.8092 1.1631 0.158 Uiso 1 1 calc R . .
C32 C -0.3268(9) 0.5391(8) 1.1125(8) 0.101(3) Uani 1 1 d . . .
H32A H -0.3457 0.4859 1.0526 0.152 Uiso 1 1 calc R . .
H32B H -0.3993 0.5359 1.1383 0.152 Uiso 1 1 calc R . .
H32C H -0.2768 0.5190 1.1620 0.152 Uiso 1 1 calc R . .
C33 C -0.3319(10) 0.6955(12) 1.0012(8) 0.121(4) Uani 1 1 d . . .
H33A H -0.3455 0.6414 0.9428 0.181 Uiso 1 1 calc R . .
H33B H -0.2892 0.7716 0.9857 0.181 Uiso 1 1 calc R . .
H33C H -0.4072 0.6920 1.0213 0.181 Uiso 1 1 calc R . .
C34 C -0.3009(9) 0.7935(8) 1.2299(8) 0.086(3) Uani 1 1 d . . .
H34 H -0.3796 0.7796 1.2031 0.103 Uiso 1 1 calc R . .
C35 C -0.2503(11) 0.8641(8) 1.3226(7) 0.089(3) Uani 1 1 d . . .
H35 H -0.2973 0.8943 1.3580 0.107 Uiso 1 1 calc R . .
C36 C -0.1373(10) 0.8875(8) 1.3594(7) 0.086(3) Uani 1 1 d . . .
H36 H -0.1045 0.9382 1.4178 0.104 Uiso 1 1 calc R . .
C37 C -0.0646(9) 0.8361(8) 1.3110(7) 0.083(2) Uani 1 1 d . . .
H37 H 0.0139 0.8505 1.3386 0.100 Uiso 1 1 calc R . .
C38 C 0.395(3) 0.8307(19) 1.0271(13) 0.253(13) Uani 1 1 d . . .
H38 H 0.4768 0.8770 1.0565 0.304 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
Re1 C3 1.928(10) . ?
Re1 C2 1.942(9) . ?
Re1 C1 2.071(12) . ?
Re1 N1 2.164(6) . ?
Re1 N2 2.175(5) . ?
Re1 Cl1 2.475(3) . ?
Cl2 C38 1.689(18) . ?
Cl3 C38 1.712(16) . ?
Cl4 C38 1.663(15) . ?
O1 C1 0.840(11) . ?
O2 C2 1.125(10) . ?
O3 C3 1.150(11) . ?
O4 C15 1.176(9) . ?
O5 C15 1.321(9) . ?
O5 C16 1.407(8) . ?
O6 C23 1.348(8) . ?
O6 C27 1.455(9) . ?
N1 C8 1.350(8) . ?
N1 C4 1.354(9) . ?
N2 C13 1.357(9) . ?
N2 C9 1.358(8) . ?
N3 C26 1.263(10) . ?
N3 C22 1.409(9) . ?
N4 C30 1.395(10) . ?
N4 C27 1.443(10) . ?
N4 C31 1.448(10) . ?
C4 C5 1.359(12) . ?
C5 C6 1.392(12) . ?
C6 C7 1.396(10) . ?
C6 C14 1.509(12) . ?
C7 C8 1.382(10) . ?
C8 C9 1.477(9) . ?
C9 C10 1.387(9) . ?
C10 C11 1.376(9) . ?
C11 C12 1.382(10) . ?
C11 C15 1.506(9) . ?
C12 C13 1.369(10) . ?
C16 C21 1.346(12) . ?
C16 C17 1.382(11) . ?
C17 C18 1.391(9) . ?
C18 C19 1.415(11) . ?
C18 C22 1.431(10) . ?
C19 C20 1.408(10) . ?
C19 C25 1.447(10) . ?
C20 C21 1.383(10) . ?
C22 C23 1.375(9) . ?
C23 C24 1.413(11) . ?
C24 C25 1.335(11) . ?
C26 C27 1.502(10) . ?
C27 C28 1.573(11) . ?
C28 C29 1.479(11) . ?
C28 C33 1.531(12) . ?
C28 C32 1.596(13) . ?
C29 C34 1.379(11) . ?
C29 C30 1.419(11) . ?
C30 C37 1.348(11) . ?
C34 C35 1.421(14) . ?
C35 C36 1.322(14) . ?
C36 C37 1.431(14) . ?

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
C3 Re1 C2 88.8(3) . . ?
C3 Re1 C1 92.5(4) . . ?
C2 Re1 C1 88.9(4) . . ?
C3 Re1 N1 170.3(3) . . ?
C2 Re1 N1 98.0(3) . . ?
C1 Re1 N1 94.4(3) . . ?
C3 Re1 N2 98.5(3) . . ?
C2 Re1 N2 172.7(3) . . ?
C1 Re1 N2 90.5(3) . . ?
N1 Re1 N2 74.7(2) . . ?
C3 Re1 Cl1 90.5(3) . . ?
C2 Re1 Cl1 94.4(3) . . ?
C1 Re1 Cl1 175.6(3) . . ?
N1 Re1 Cl1 82.19(17) . . ?
N2 Re1 Cl1 85.81(17) . . ?
C15 O5 C16 121.9(6) . . ?
C23 O6 C27 119.3(5) . . ?
C8 N1 C4 117.5(6) . . ?
C8 N1 Re1 116.5(4) . . ?
C4 N1 Re1 124.9(5) . . ?
C13 N2 C9 117.9(5) . . ?
C13 N2 Re1 125.7(4) . . ?
C9 N2 Re1 116.4(4) . . ?
C26 N3 C22 117.5(6) . . ?
C30 N4 C27 108.4(6) . . ?
C30 N4 C31 120.8(7) . . ?
C27 N4 C31 119.2(7) . . ?
O1 C1 Re1 169.6(13) . . ?
O2 C2 Re1 179.0(9) . . ?
O3 C3 Re1 178.9(8) . . ?
N1 C4 C5 122.9(7) . . ?
C4 C5 C6 120.7(7) . . ?
C5 C6 C7 116.3(8) . . ?
C5 C6 C14 123.1(8) . . ?
C7 C6 C14 120.5(8) . . ?
C8 C7 C6 120.5(7) . . ?
N1 C8 C7 121.9(6) . . ?
N1 C8 C9 114.9(6) . . ?
C7 C8 C9 123.1(6) . . ?
N2 C9 C10 121.3(6) . . ?
N2 C9 C8 115.3(5) . . ?
C10 C9 C8 123.3(6) . . ?
C11 C10 C9 119.7(6) . . ?
C10 C11 C12 119.2(6) . . ?
C10 C11 C15 121.2(6) . . ?
C12 C11 C15 119.6(6) . . ?
C13 C12 C11 118.8(7) . . ?
N2 C13 C12 123.0(6) . . ?
O4 C15 O5 125.9(6) . . ?
O4 C15 C11 124.5(7) . . ?
O5 C15 C11 109.6(6) . . ?
C21 C16 C17 122.5(7) . . ?
C21 C16 O5 115.6(7) . . ?
C17 C16 O5 121.7(8) . . ?
C16 C17 C18 118.6(8) . . ?
C17 C18 C19 119.6(7) . . ?
C17 C18 C22 122.2(7) . . ?
C19 C18 C22 118.1(6) . . ?
C20 C19 C18 119.7(7) . . ?
C20 C19 C25 120.5(7) . . ?
C18 C19 C25 119.7(7) . . ?
C21 C20 C19 118.6(8) . . ?
C16 C21 C20 120.9(7) . . ?
C23 C22 N3 120.6(6) . . ?
C23 C22 C18 120.3(7) . . ?
N3 C22 C18 119.0(6) . . ?
O6 C23 C22 122.3(7) . . ?
O6 C23 C24 117.4(6) . . ?
C22 C23 C24 120.4(6) . . ?
C25 C24 C23 121.6(6) . . ?
C24 C25 C19 119.7(7) . . ?
N3 C26 C27 126.7(8) . . ?
N4 C27 O6 110.5(7) . . ?
N4 C27 C26 112.5(7) . . ?
O6 C27 C26 111.0(6) . . ?
N4 C27 C28 101.5(6) . . ?
O6 C27 C28 104.9(6) . . ?
C26 C27 C28 115.7(7) . . ?
C29 C28 C33 113.5(8) . . ?
C29 C28 C27 101.1(6) . . ?
C33 C28 C27 112.5(8) . . ?
C29 C28 C32 108.1(7) . . ?
C33 C28 C32 110.2(8) . . ?
C27 C28 C32 111.1(7) . . ?
C34 C29 C30 119.1(8) . . ?
C34 C29 C28 132.1(8) . . ?
C30 C29 C28 108.7(7) . . ?
C37 C30 N4 130.0(8) . . ?
C37 C30 C29 121.5(8) . . ?
N4 C30 C29 108.6(7) . . ?
C29 C34 C35 118.8(9) . . ?
C36 C35 C34 121.0(9) . . ?
C35 C36 C37 121.1(9) . . ?
C30 C37 C36 118.3(9) . . ?
Cl4 C38 Cl2 117.2(11) . . ?
Cl4 C38 Cl3 114.6(10) . . ?
Cl2 C38 Cl3 114.6(11) . . ?

_diffrn_measured_fraction_theta_max 0.830
_diffrn_reflns_theta_full        25.58
_diffrn_measured_fraction_theta_full 0.830
_refine_diff_density_max         0.563
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.135

