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

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

data_x1915fin
_database_code_depnum_ccdc_archive 'CCDC 1410618'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_date             2015-07-06T08:17:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
cis-Dichlorido-[1,1?-Bis(4-(phospholano)butyl)ferrocene-κ2P,P?]-platinum(II)
_chemical_formula_sum            'C26 H40 Cl2 Fe P2 Pt'
_chemical_formula_weight         736.36

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_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                   8.858(5)
_cell_length_b                   10.490(5)
_cell_length_c                   15.400(5)
_cell_angle_alpha                72.024(5)
_cell_angle_beta                 85.158(5)
_cell_angle_gamma                76.207(5)
_cell_volume                     1321.8(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    7289
_cell_measurement_theta_min      2.132
_cell_measurement_theta_max      32.314

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear orange'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.85
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.95647
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      0.0257837
_diffrn_orient_matrix_ub_12      0.0202164
_diffrn_orient_matrix_ub_13      -0.0460566
_diffrn_orient_matrix_ub_21      -0.0084719
_diffrn_orient_matrix_ub_22      0.0680904
_diffrn_orient_matrix_ub_23      0.0018283
_diffrn_orient_matrix_ub_31      0.0778625
_diffrn_orient_matrix_ub_32      -0.0165936
_diffrn_orient_matrix_ub_33      0.0148492
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_number            10398
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             5383
_reflns_number_gt                4678
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0219P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5383
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0478
_refine_ls_wR_factor_gt          0.0452
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.768
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.117

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
C C 0.0033 0.0016 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Pt1 Pt 0.994157(14) -0.759686(14) 0.858660(10) 0.01192(4) Uani 1 1 d . . .
Fe1 Fe 1.35146(5) -0.73760(5) 0.36233(4) 0.01703(12) Uani 1 1 d . . .
P1 P 1.23185(9) -0.72325(9) 0.86314(6) 0.01266(18) Uani 1 1 d . . .
C6 C 1.4024(4) -0.5993(3) 0.4195(3) 0.0160(7) Uani 1 1 d . . .
C8 C 1.4590(4) -0.6010(4) 0.2706(3) 0.0230(8) Uani 1 1 d . . .
H8 H 1.4543 -0.5777 0.206 0.028 Uiso 1 1 calc R . .
C7 C 1.3565(4) -0.5346(4) 0.3268(3) 0.0217(8) Uani 1 1 d . . .
H7 H 1.271 -0.459 0.3061 0.026 Uiso 1 1 calc R . .
C10 C 1.5347(4) -0.7081(4) 0.4192(3) 0.0199(8) Uani 1 1 d . . .
H10 H 1.5898 -0.7699 0.4716 0.024 Uiso 1 1 calc R . .
C9 C 1.5701(4) -0.7082(4) 0.3272(3) 0.0218(8) Uani 1 1 d . . .
H9 H 1.6532 -0.7693 0.3074 0.026 Uiso 1 1 calc R . .
C1 C 1.1551(4) -0.7964(4) 0.4260(3) 0.0206(8) Uani 1 1 d . . .
C5 C 1.2859(4) -0.9103(4) 0.4434(3) 0.0273(9) Uani 1 1 d . . .
H5 H 1.3267 -0.9645 0.5017 0.033 Uiso 1 1 calc R . .
C2 C 1.1356(4) -0.7453(5) 0.3302(3) 0.0298(10) Uani 1 1 d . . .
H2 H 1.0573 -0.6694 0.2989 0.036 Uiso 1 1 calc R . .
C4 C 1.3438(5) -0.9283(5) 0.3590(4) 0.0396(12) Uani 1 1 d . . .
H4 H 1.43 -0.9975 0.3508 0.048 Uiso 1 1 calc R . .
C3 C 1.2527(5) -0.8265(5) 0.2886(3) 0.0433(13) Uani 1 1 d . . .
H3 H 1.2672 -0.8145 0.225 0.052 Uiso 1 1 calc R . .
C18 C 1.3547(3) -0.7340(4) 0.7642(2) 0.0159(7) Uani 1 1 d . . .
H18A H 1.4566 -0.7171 0.7734 0.019 Uiso 1 1 calc R . .
H18B H 1.3731 -0.8286 0.7597 0.019 Uiso 1 1 calc R . .
C16 C 1.3807(4) -0.6642(4) 0.5928(2) 0.0173(8) Uani 1 1 d . . .
H16A H 1.3722 -0.7559 0.5912 0.021 Uiso 1 1 calc R . .
H16B H 1.4915 -0.6688 0.6016 0.021 Uiso 1 1 calc R . .
C15 C 1.3286(4) -0.5587(4) 0.5008(2) 0.0171(8) Uani 1 1 d . . .
H15A H 1.2144 -0.5431 0.4967 0.021 Uiso 1 1 calc R . .
H15B H 1.3528 -0.4705 0.4989 0.021 Uiso 1 1 calc R . .
C17 C 1.2869(4) -0.6321(4) 0.6736(2) 0.0177(8) Uani 1 1 d . . .
H17A H 1.1779 -0.637 0.6687 0.021 Uiso 1 1 calc R . .
H17B H 1.2872 -0.5374 0.6727 0.021 Uiso 1 1 calc R . .
C19 C 1.3468(4) -0.8363(4) 0.9633(2) 0.0159(7) Uani 1 1 d . . .
H19A H 1.2954 -0.9111 0.9983 0.019 Uiso 1 1 calc R . .
H19B H 1.4524 -0.8773 0.9449 0.019 Uiso 1 1 calc R . .
C22 C 1.2479(4) -0.5634(4) 0.8816(3) 0.0188(8) Uani 1 1 d . . .
H22A H 1.2767 -0.499 0.8241 0.023 Uiso 1 1 calc R . .
H22B H 1.1482 -0.5184 0.9047 0.023 Uiso 1 1 calc R . .
C21 C 1.3760(4) -0.6058(4) 0.9529(3) 0.0196(8) Uani 1 1 d . . .
H21A H 1.4801 -0.6181 0.9236 0.023 Uiso 1 1 calc R . .
H21B H 1.3658 -0.535 0.9845 0.023 Uiso 1 1 calc R . .
C20 C 1.3534(4) -0.7405(4) 1.0198(3) 0.0210(8) Uani 1 1 d . . .
H20A H 1.2556 -0.7253 1.0551 0.025 Uiso 1 1 calc R . .
H20B H 1.4409 -0.7811 1.063 0.025 Uiso 1 1 calc R . .
C13 C 0.9283(4) -0.8439(4) 0.6507(3) 0.0231(8) Uani 1 1 d . . .
H13A H 0.9066 -0.7504 0.6575 0.028 Uiso 1 1 calc R . .
H13B H 0.8398 -0.8861 0.6776 0.028 Uiso 1 1 calc R . .
C14 C 1.0769(4) -0.9302(4) 0.7009(3) 0.0201(8) Uani 1 1 d . . .
H14A H 1.1636 -0.8868 0.672 0.024 Uiso 1 1 calc R . .
H14B H 1.0978 -1.0219 0.6912 0.024 Uiso 1 1 calc R . .
C12 C 0.9449(4) -0.8344(4) 0.5493(3) 0.0257(9) Uani 1 1 d . . .
H12A H 0.9833 -0.928 0.5434 0.031 Uiso 1 1 calc R . .
H12B H 0.8413 -0.7965 0.5208 0.031 Uiso 1 1 calc R . .
C11 C 1.0562(4) -0.7441(4) 0.4973(3) 0.0232(9) Uani 1 1 d . . .
H11A H 0.9944 -0.6506 0.4675 0.028 Uiso 1 1 calc R . .
H11B H 1.1252 -0.7362 0.5418 0.028 Uiso 1 1 calc R . .
P2 P 1.08071(9) -0.95573(9) 0.82326(7) 0.01497(19) Uani 1 1 d . . .
C26 C 0.9791(4) -1.0925(3) 0.8770(3) 0.0190(8) Uani 1 1 d . . .
H26A H 0.9539 -1.0973 0.9417 0.023 Uiso 1 1 calc R . .
H26B H 0.8815 -1.0775 0.8446 0.023 Uiso 1 1 calc R . .
C24 C 1.2519(4) -1.2155(4) 0.8958(3) 0.0194(8) Uani 1 1 d . . .
H24A H 1.3341 -1.2813 0.8741 0.023 Uiso 1 1 calc R . .
H24B H 1.259 -1.2407 0.9631 0.023 Uiso 1 1 calc R . .
C23 C 1.2757(4) -1.0683(4) 0.8522(3) 0.0223(9) Uani 1 1 d . . .
H23A H 1.3416 -1.0632 0.7965 0.027 Uiso 1 1 calc R . .
H23B H 1.327 -1.0399 0.8956 0.027 Uiso 1 1 calc R . .
C25 C 1.0922(4) -1.2233(4) 0.8700(3) 0.0215(8) Uani 1 1 d . . .
H25A H 1.0949 -1.2294 0.8069 0.026 Uiso 1 1 calc R . .
H25B H 1.0604 -1.3053 0.9121 0.026 Uiso 1 1 calc R . .
Cl1 Cl 0.87434(9) -0.55186(9) 0.88838(7) 0.01955(19) Uani 1 1 d . . .
Cl2 Cl 0.74268(9) -0.80242(9) 0.86046(7) 0.02008(19) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Pt1 P2 2.2324(13) . ?
Pt1 P1 2.2379(14) . ?
Pt1 Cl1 2.3493(13) . ?
Pt1 Cl2 2.3710(15) . ?
Fe1 C4 2.034(4) . ?
Fe1 C9 2.036(3) . ?
Fe1 C10 2.036(4) . ?
Fe1 C3 2.034(4) . ?
Fe1 C8 2.033(4) . ?
Fe1 C7 2.040(4) . ?
Fe1 C5 2.040(4) . ?
Fe1 C2 2.041(4) . ?
Fe1 C1 2.054(3) . ?
Fe1 C6 2.062(4) . ?
P1 C18 1.813(4) . ?
P1 C22 1.824(4) . ?
P1 C19 1.840(3) . ?
C6 C10 1.428(5) . ?
C6 C7 1.425(5) . ?
C6 C15 1.495(5) . ?
C8 C7 1.413(5) . ?
C8 C9 1.416(5) . ?
C8 H8 0.95 . ?
C7 H7 0.95 . ?
C10 C9 1.426(5) . ?
C10 H10 0.95 . ?
C9 H9 0.95 . ?
C1 C2 1.416(6) . ?
C1 C5 1.427(5) . ?
C1 C11 1.502(5) . ?
C5 C4 1.407(6) . ?
C5 H5 0.95 . ?
C2 C3 1.420(6) . ?
C2 H2 0.95 . ?
C4 C3 1.410(7) . ?
C4 H4 0.95 . ?
C3 H3 0.95 . ?
C18 C17 1.538(5) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C16 C17 1.518(5) . ?
C16 C15 1.530(5) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C19 C20 1.531(5) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C22 C21 1.537(5) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C21 C20 1.516(5) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C13 C14 1.524(5) . ?
C13 C12 1.530(5) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 P2 1.822(4) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C12 C11 1.534(5) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
P2 C26 1.820(3) . ?
P2 C23 1.847(3) . ?
C26 C25 1.522(5) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C24 C25 1.528(5) . ?
C24 C23 1.541(5) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?

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
P2 Pt1 P1 94.27(4) . . ?
P2 Pt1 Cl1 173.08(3) . . ?
P1 Pt1 Cl1 92.14(4) . . ?
P2 Pt1 Cl2 85.98(4) . . ?
P1 Pt1 Cl2 177.66(4) . . ?
Cl1 Pt1 Cl2 87.71(4) . . ?
C4 Fe1 C9 108.66(16) . . ?
C4 Fe1 C10 120.66(18) . . ?
C9 Fe1 C10 41.02(15) . . ?
C4 Fe1 C3 40.6(2) . . ?
C9 Fe1 C3 118.24(17) . . ?
C10 Fe1 C3 153.65(18) . . ?
C4 Fe1 C8 126.92(18) . . ?
C9 Fe1 C8 40.73(15) . . ?
C10 Fe1 C8 68.64(16) . . ?
C3 Fe1 C8 106.28(18) . . ?
C4 Fe1 C7 163.8(2) . . ?
C9 Fe1 C7 68.42(15) . . ?
C10 Fe1 C7 68.34(15) . . ?
C3 Fe1 C7 125.54(19) . . ?
C8 Fe1 C7 40.60(15) . . ?
C4 Fe1 C5 40.40(18) . . ?
C9 Fe1 C5 128.52(15) . . ?
C10 Fe1 C5 109.65(17) . . ?
C3 Fe1 C5 68.42(19) . . ?
C8 Fe1 C5 165.35(16) . . ?
C7 Fe1 C5 153.53(16) . . ?
C4 Fe1 C2 68.11(18) . . ?
C9 Fe1 C2 151.89(17) . . ?
C10 Fe1 C2 164.95(16) . . ?
C3 Fe1 C2 40.79(18) . . ?
C8 Fe1 C2 117.34(16) . . ?
C7 Fe1 C2 106.52(16) . . ?
C5 Fe1 C2 68.23(16) . . ?
C4 Fe1 C1 68.24(16) . . ?
C9 Fe1 C1 166.57(15) . . ?
C10 Fe1 C1 128.27(16) . . ?
C3 Fe1 C1 68.56(16) . . ?
C8 Fe1 C1 151.60(15) . . ?
C7 Fe1 C1 118.30(15) . . ?
C5 Fe1 C1 40.80(14) . . ?
C2 Fe1 C1 40.47(16) . . ?
C4 Fe1 C6 154.66(19) . . ?
C9 Fe1 C6 68.89(14) . . ?
C10 Fe1 C6 40.80(13) . . ?
C3 Fe1 C6 163.51(19) . . ?
C8 Fe1 C6 68.68(15) . . ?
C7 Fe1 C6 40.66(15) . . ?
C5 Fe1 C6 120.22(16) . . ?
C2 Fe1 C6 126.27(16) . . ?
C1 Fe1 C6 107.95(15) . . ?
C18 P1 C22 104.51(17) . . ?
C18 P1 C19 106.19(16) . . ?
C22 P1 C19 95.13(17) . . ?
C18 P1 Pt1 115.38(12) . . ?
C22 P1 Pt1 118.28(11) . . ?
C19 P1 Pt1 114.87(11) . . ?
C10 C6 C7 106.7(3) . . ?
C10 C6 C15 126.7(3) . . ?
C7 C6 C15 126.6(3) . . ?
C10 C6 Fe1 68.6(2) . . ?
C7 C6 Fe1 68.8(2) . . ?
C15 C6 Fe1 128.6(2) . . ?
C7 C8 C9 108.2(4) . . ?
C7 C8 Fe1 70.0(2) . . ?
C9 C8 Fe1 69.7(2) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 126 . . ?
C8 C7 C6 108.9(3) . . ?
C8 C7 Fe1 69.4(2) . . ?
C6 C7 Fe1 70.5(2) . . ?
C8 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
Fe1 C7 H7 126.1 . . ?
C9 C10 C6 108.6(3) . . ?
C9 C10 Fe1 69.5(2) . . ?
C6 C10 Fe1 70.6(2) . . ?
C9 C10 H10 125.7 . . ?
C6 C10 H10 125.7 . . ?
Fe1 C10 H10 125.8 . . ?
C10 C9 C8 107.6(3) . . ?
C10 C9 Fe1 69.50(19) . . ?
C8 C9 Fe1 69.52(19) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
Fe1 C9 H9 126.4 . . ?
C2 C1 C5 107.2(4) . . ?
C2 C1 C11 127.2(4) . . ?
C5 C1 C11 125.6(4) . . ?
C2 C1 Fe1 69.3(2) . . ?
C5 C1 Fe1 69.1(2) . . ?
C11 C1 Fe1 127.7(3) . . ?
C4 C5 C1 108.0(4) . . ?
C4 C5 Fe1 69.6(2) . . ?
C1 C5 Fe1 70.1(2) . . ?
C4 C5 H5 126 . . ?
C1 C5 H5 126 . . ?
Fe1 C5 H5 125.9 . . ?
C1 C2 C3 108.5(4) . . ?
C1 C2 Fe1 70.2(2) . . ?
C3 C2 Fe1 69.3(2) . . ?
C1 C2 H2 125.7 . . ?
C3 C2 H2 125.7 . . ?
Fe1 C2 H2 126.3 . . ?
C5 C4 C3 108.8(4) . . ?
C5 C4 Fe1 70.0(2) . . ?
C3 C4 Fe1 69.7(3) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Fe1 C4 H4 126.2 . . ?
C4 C3 C2 107.5(4) . . ?
C4 C3 Fe1 69.7(3) . . ?
C2 C3 Fe1 69.9(3) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
Fe1 C3 H3 125.7 . . ?
C17 C18 P1 114.1(2) . . ?
C17 C18 H18A 108.7 . . ?
P1 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
P1 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C17 C16 C15 113.7(3) . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C6 C15 C16 114.5(3) . . ?
C6 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
C6 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C16 C17 C18 111.0(3) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108 . . ?
C20 C19 P1 104.0(2) . . ?
C20 C19 H19A 111 . . ?
P1 C19 H19A 111 . . ?
C20 C19 H19B 111 . . ?
P1 C19 H19B 111 . . ?
H19A C19 H19B 109 . . ?
C21 C22 P1 105.2(2) . . ?
C21 C22 H22A 110.7 . . ?
P1 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
P1 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
C20 C21 C22 105.7(3) . . ?
C20 C21 H21A 110.6 . . ?
C22 C21 H21A 110.6 . . ?
C20 C21 H21B 110.6 . . ?
C22 C21 H21B 110.6 . . ?
H21A C21 H21B 108.7 . . ?
C21 C20 C19 106.9(3) . . ?
C21 C20 H20A 110.3 . . ?
C19 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C14 C13 C12 110.3(3) . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 P2 117.3(3) . . ?
C13 C14 H14A 108 . . ?
P2 C14 H14A 108 . . ?
C13 C14 H14B 108 . . ?
P2 C14 H14B 108 . . ?
H14A C14 H14B 107.2 . . ?
C11 C12 C13 113.2(3) . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
C1 C11 C12 114.5(3) . . ?
C1 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
C1 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C26 P2 C14 106.03(18) . . ?
C26 P2 C23 94.13(16) . . ?
C14 P2 C23 101.09(17) . . ?
C26 P2 Pt1 116.28(13) . . ?
C14 P2 Pt1 112.37(12) . . ?
C23 P2 Pt1 124.11(13) . . ?
C25 C26 P2 104.7(2) . . ?
C25 C26 H26A 110.8 . . ?
P2 C26 H26A 110.8 . . ?
C25 C26 H26B 110.8 . . ?
P2 C26 H26B 110.8 . . ?
H26A C26 H26B 108.9 . . ?
C25 C24 C23 109.4(3) . . ?
C25 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C24 C23 P2 106.6(2) . . ?
C24 C23 H23A 110.4 . . ?
P2 C23 H23A 110.4 . . ?
C24 C23 H23B 110.4 . . ?
P2 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
C26 C25 C24 106.7(3) . . ?
C26 C25 H25A 110.4 . . ?
C24 C25 H25A 110.4 . . ?
C26 C25 H25B 110.4 . . ?
C24 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?

# END of CIF


#------------------------------------------------------------------------------#
#                            END OF DATA BLOCK                                 #
#------------------------------------------------------------------------------#


####################################################################### 
# 
# 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_x2075
_database_code_depnum_ccdc_archive 'CCDC 1410619'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_date             2014-09-10T10:51:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
cis-Dichlorido-[1,1?-Bis(5-(phospholano)pentyl)ferrocene-κ2P,P?]-platinum(II)
_chemical_formula_sum            'C28 H44 Cl2 Fe P2 Pt'
_chemical_formula_weight         764.41

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.869(5)
_cell_length_b                   7.774(5)
_cell_length_c                   20.216(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 112.348(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2888(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4055
_cell_measurement_theta_min      2.888
_cell_measurement_theta_max      25.368

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.79086
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      0.029436
_diffrn_orient_matrix_ub_12      -0.0531476
_diffrn_orient_matrix_ub_13      0.0209054
_diffrn_orient_matrix_ub_21      0.0174922
_diffrn_orient_matrix_ub_22      0.072239
_diffrn_orient_matrix_ub_23      0.0208798
_diffrn_orient_matrix_ub_31      -0.0178461
_diffrn_orient_matrix_ub_32      -0.0166859
_diffrn_orient_matrix_ub_33      0.023771
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_number            13600
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             5292
_reflns_number_gt                3979
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0360P)²+6.1959P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5292
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.052
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.145

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.4191(7) 0.3972(18) -0.0921(6) 0.090(4) Uani 1 1 d . . .
H1A H 0.4252 0.5228 -0.084 0.108 Uiso 1 1 calc R . .
H1B H 0.3777 0.3799 -0.1382 0.108 Uiso 1 1 calc R . .
C2 C 0.3994(6) 0.3252(19) -0.0366(6) 0.095(4) Uani 1 1 d . . .
H2A H 0.4402 0.3436 0.0099 0.114 Uiso 1 1 calc R . .
H2B H 0.3932 0.1994 -0.0443 0.114 Uiso 1 1 calc R . .
C3 C 0.3281(5) 0.4004(16) -0.0315(5) 0.072(3) Uani 1 1 d . . .
H3A H 0.3375 0.5187 -0.0119 0.086 Uiso 1 1 calc R . .
H3B H 0.2894 0.4064 -0.0799 0.086 Uiso 1 1 calc R . .
C4 C 0.3029(5) 0.2902(14) 0.0157(5) 0.065(3) Uani 1 1 d . . .
H4A H 0.2913 0.1738 -0.0055 0.079 Uiso 1 1 calc R . .
H4B H 0.3431 0.2785 0.063 0.079 Uiso 1 1 calc R . .
C5 C 0.2379(5) 0.3600(11) 0.0260(5) 0.048(2) Uani 1 1 d . . .
H5A H 0.1999 0.3878 -0.0212 0.058 Uiso 1 1 calc R . .
H5B H 0.2514 0.4681 0.0539 0.058 Uiso 1 1 calc R . .
C6 C 0.2706(5) 0.1971(12) 0.1638(4) 0.058(3) Uani 1 1 d . . .
H6A H 0.2663 0.0873 0.1868 0.069 Uiso 1 1 calc R . .
H6B H 0.3201 0.2055 0.1633 0.069 Uiso 1 1 calc R . .
C7 C 0.2554(6) 0.3446(16) 0.2018(5) 0.077(3) Uani 1 1 d . . .
H7A H 0.2754 0.4512 0.1897 0.092 Uiso 1 1 calc R . .
H7B H 0.2788 0.3265 0.2541 0.092 Uiso 1 1 calc R . .
C8 C 0.1750(5) 0.3614(13) 0.1802(4) 0.056(3) Uani 1 1 d . . .
H8A H 0.163 0.4748 0.1952 0.067 Uiso 1 1 calc R . .
H8B H 0.1567 0.2706 0.2034 0.067 Uiso 1 1 calc R . .
C9 C 0.1396(5) 0.3435(11) 0.0984(4) 0.046(2) Uani 1 1 d . . .
H9A H 0.1333 0.458 0.0754 0.055 Uiso 1 1 calc R . .
H9B H 0.0912 0.2881 0.0842 0.055 Uiso 1 1 calc R . .
C10 C 0.4849(6) 0.3313(14) -0.1000(6) 0.069(3) Uani 1 1 d . . .
C11 C 0.5112(7) 0.3875(14) -0.1504(6) 0.070(3) Uani 1 1 d . . .
H11 H 0.4876 0.4667 -0.1878 0.084 Uiso 1 1 calc R . .
C12 C 0.5780(7) 0.3087(15) -0.1372(6) 0.077(3) Uani 1 1 d . . .
H12 H 0.607 0.3246 -0.1648 0.092 Uiso 1 1 calc R . .
C13 C 0.5960(6) 0.2015(15) -0.0765(6) 0.069(3) Uani 1 1 d . . .
H13 H 0.6389 0.1346 -0.0553 0.083 Uiso 1 1 calc R . .
C14 C 0.5369(6) 0.2143(15) -0.0540(5) 0.075(3) Uani 1 1 d . . .
H14 H 0.5326 0.1548 -0.0147 0.09 Uiso 1 1 calc R . .
C15 C 0.3278(6) 0.0673(15) -0.2376(5) 0.073(3) Uani 1 1 d . . .
H15A H 0.2978 0.03 -0.2869 0.087 Uiso 1 1 calc R . .
H15B H 0.3261 0.1945 -0.2368 0.087 Uiso 1 1 calc R . .
C16 C 0.2929(6) -0.0029(14) -0.1869(6) 0.071(3) Uani 1 1 d . . .
H16A H 0.2863 -0.1288 -0.1937 0.085 Uiso 1 1 calc R . .
H16B H 0.326 0.0183 -0.1368 0.085 Uiso 1 1 calc R . .
C17 C 0.2201(5) 0.0797(14) -0.2000(5) 0.069(3) Uani 1 1 d . . .
H17A H 0.2269 0.2059 -0.1952 0.082 Uiso 1 1 calc R . .
H17B H 0.187 0.0555 -0.2499 0.082 Uiso 1 1 calc R . .
C18 C 0.1842(6) 0.0209(14) -0.1508(5) 0.066(3) Uani 1 1 d . . .
H18A H 0.1625 -0.094 -0.1665 0.079 Uiso 1 1 calc R . .
H18B H 0.2219 0.0085 -0.102 0.079 Uiso 1 1 calc R . .
C19 C 0.1269(6) 0.1386(16) -0.1479(5) 0.076(3) Uani 1 1 d . . .
H19A H 0.0882 0.1437 -0.1964 0.091 Uiso 1 1 calc R . .
H19B H 0.1483 0.2552 -0.1367 0.091 Uiso 1 1 calc R . .
C20 C 0.0346(6) 0.2900(12) -0.0840(5) 0.073(3) Uani 1 1 d . . .
H20A H 0.0479 0.3333 -0.0346 0.088 Uiso 1 1 calc R . .
H20B H 0.0459 0.3797 -0.113 0.088 Uiso 1 1 calc R . .
C21 C -0.0454(6) 0.2405(17) -0.1166(7) 0.093(4) Uani 1 1 d . . .
H21A H -0.0618 0.2042 -0.0782 0.112 Uiso 1 1 calc R . .
H21B H -0.0747 0.3415 -0.141 0.112 Uiso 1 1 calc R . .
C22 C -0.0566(6) 0.1031(17) -0.1668(7) 0.090(4) Uani 1 1 d . . .
H22A H -0.0545 0.1476 -0.2119 0.108 Uiso 1 1 calc R . .
H22B H -0.1051 0.0505 -0.1778 0.108 Uiso 1 1 calc R . .
C23 C 0.0017(6) -0.0279(14) -0.1346(6) 0.084(4) Uani 1 1 d . . .
H23A H 0.0088 -0.0975 -0.1724 0.1 Uiso 1 1 calc R . .
H23B H -0.0114 -0.1059 -0.1026 0.1 Uiso 1 1 calc R . .
C24 C 0.4037(5) 0.0146(13) -0.2216(5) 0.058(3) Uani 1 1 d . . .
C25 C 0.4464(6) 0.0591(13) -0.2610(5) 0.058(3) Uani 1 1 d . . .
H25 H 0.4314 0.1341 -0.3011 0.069 Uiso 1 1 calc R . .
C26 C 0.5144(6) -0.0240(14) -0.2322(6) 0.069(3) Uani 1 1 d . . .
H26 H 0.5534 -0.0144 -0.2484 0.083 Uiso 1 1 calc R . .
C27 C 0.5131(5) -0.1222(14) -0.1757(5) 0.063(3) Uani 1 1 d . . .
H27 H 0.5518 -0.1944 -0.147 0.075 Uiso 1 1 calc R . .
C28 C 0.4476(5) -0.1013(14) -0.1664(5) 0.064(3) Uani 1 1 d . . .
H28 H 0.4345 -0.1535 -0.1306 0.076 Uiso 1 1 calc R . .
P1 P 0.08309(12) 0.0904(3) -0.08464(11) 0.0370(5) Uani 1 1 d . . .
P2 P 0.20092(12) 0.2106(3) 0.07208(11) 0.0383(5) Uani 1 1 d . . .
Cl1 Cl 0.23422(12) -0.1990(3) 0.11247(11) 0.0480(6) Uani 1 1 d . . .
Cl2 Cl 0.11771(17) -0.2969(3) -0.04581(12) 0.0738(9) Uani 1 1 d . . .
Fe02 Fe 0.50011(7) 0.12611(19) -0.15659(7) 0.0546(4) Uani 1 1 d . . .
Pt1 Pt 0.158736(18) -0.03656(4) 0.014521(16) 0.03600(12) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.436(14) . ?
C1 C10 1.467(14) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 C3 1.572(14) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.504(13) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.487(12) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 P2 1.809(8) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 C7 1.475(13) . ?
C6 P2 1.847(8) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C8 1.493(13) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C9 1.537(10) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 P2 1.825(8) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.380(14) . ?
C10 C14 1.425(14) . ?
C10 Fe02 2.051(10) . ?
C11 C12 1.393(15) . ?
C11 Fe02 2.042(11) . ?
C11 H11 0.95 . ?
C12 C13 1.412(14) . ?
C12 Fe02 2.025(11) . ?
C12 H12 0.95 . ?
C13 C14 1.416(13) . ?
C13 Fe02 2.061(10) . ?
C13 H13 0.95 . ?
C14 Fe02 2.039(9) . ?
C14 H14 0.95 . ?
C15 C24 1.474(13) . ?
C15 C16 1.541(13) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.511(13) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.499(12) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.481(13) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 P1 1.838(10) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.522(14) . ?
C20 P1 1.829(10) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.432(15) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.493(14) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 P1 1.800(10) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C25 1.410(13) . ?
C24 C28 1.442(13) . ?
C24 Fe02 2.058(9) . ?
C25 C26 1.409(14) . ?
C25 Fe02 2.038(9) . ?
C25 H25 0.95 . ?
C26 C27 1.382(14) . ?
C26 Fe02 2.027(10) . ?
C26 H26 0.95 . ?
C27 C28 1.394(13) . ?
C27 Fe02 2.005(11) . ?
C27 H27 0.95 . ?
C28 Fe02 2.023(10) . ?
C28 H28 0.95 . ?
P1 Pt1 2.227(2) . ?
P2 Pt1 2.238(2) . ?
Cl1 Pt1 2.347(2) . ?
Cl2 Pt1 2.343(3) . ?

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 C10 117.9(11) . . ?
C2 C1 H1A 107.8 . . ?
C10 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
C10 C1 H1B 107.8 . . ?
H1A C1 H1B 107.2 . . ?
C1 C2 C3 115.3(11) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C2 110.8(10) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 113.4(9) . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 P2 112.4(7) . . ?
C4 C5 H5A 109.1 . . ?
P2 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
P2 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 P2 104.8(6) . . ?
C7 C6 H6A 110.8 . . ?
P2 C6 H6A 110.8 . . ?
C7 C6 H6B 110.8 . . ?
P2 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
C6 C7 C8 108.9(9) . . ?
C6 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C7 C8 C9 107.9(7) . . ?
C7 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C8 C9 P2 106.4(6) . . ?
C8 C9 H9A 110.5 . . ?
P2 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
P2 C9 H9B 110.5 . . ?
H9A C9 H9B 108.6 . . ?
C11 C10 C14 107.5(10) . . ?
C11 C10 C1 124.9(11) . . ?
C14 C10 C1 127.3(11) . . ?
C11 C10 Fe02 69.9(6) . . ?
C14 C10 Fe02 69.1(6) . . ?
C1 C10 Fe02 131.2(9) . . ?
C10 C11 C12 108.7(11) . . ?
C10 C11 Fe02 70.6(6) . . ?
C12 C11 Fe02 69.3(7) . . ?
C10 C11 H11 125.6 . . ?
C12 C11 H11 125.6 . . ?
Fe02 C11 H11 126 . . ?
C11 C12 C13 109.5(10) . . ?
C11 C12 Fe02 70.6(7) . . ?
C13 C12 Fe02 71.1(6) . . ?
C11 C12 H12 125.3 . . ?
C13 C12 H12 125.3 . . ?
Fe02 C12 H12 124.5 . . ?
C12 C13 C14 105.8(10) . . ?
C12 C13 Fe02 68.4(6) . . ?
C14 C13 Fe02 69.0(6) . . ?
C12 C13 H13 127.1 . . ?
C14 C13 H13 127.1 . . ?
Fe02 C13 H13 127 . . ?
C13 C14 C10 108.6(10) . . ?
C13 C14 Fe02 70.6(5) . . ?
C10 C14 Fe02 70.1(6) . . ?
C13 C14 H14 125.7 . . ?
C10 C14 H14 125.7 . . ?
Fe02 C14 H14 125.1 . . ?
C24 C15 C16 115.9(9) . . ?
C24 C15 H15A 108.3 . . ?
C16 C15 H15A 108.3 . . ?
C24 C15 H15B 108.3 . . ?
C16 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C17 C16 C15 112.1(8) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 114.8(9) . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C17 113.9(9) . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 P1 118.4(7) . . ?
C18 C19 H19A 107.7 . . ?
P1 C19 H19A 107.7 . . ?
C18 C19 H19B 107.7 . . ?
P1 C19 H19B 107.7 . . ?
H19A C19 H19B 107.1 . . ?
C21 C20 P1 104.4(7) . . ?
C21 C20 H20A 110.9 . . ?
P1 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
P1 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C22 C21 C20 110.5(9) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 108.3(10) . . ?
C21 C22 H22A 110 . . ?
C23 C22 H22A 110 . . ?
C21 C22 H22B 110 . . ?
C23 C22 H22B 110 . . ?
H22A C22 H22B 108.4 . . ?
C22 C23 P1 106.2(8) . . ?
C22 C23 H23A 110.5 . . ?
P1 C23 H23A 110.5 . . ?
C22 C23 H23B 110.5 . . ?
P1 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
C25 C24 C28 105.8(9) . . ?
C25 C24 C15 126.3(9) . . ?
C28 C24 C15 127.8(9) . . ?
C25 C24 Fe02 69.1(5) . . ?
C28 C24 Fe02 68.0(5) . . ?
C15 C24 Fe02 130.5(8) . . ?
C26 C25 C24 110.1(9) . . ?
C26 C25 Fe02 69.3(6) . . ?
C24 C25 Fe02 70.6(5) . . ?
C26 C25 H25 125 . . ?
C24 C25 H25 125 . . ?
Fe02 C25 H25 126.7 . . ?
C27 C26 C25 106.2(10) . . ?
C27 C26 Fe02 69.1(6) . . ?
C25 C26 Fe02 70.1(6) . . ?
C27 C26 H26 126.9 . . ?
C25 C26 H26 126.9 . . ?
Fe02 C26 H26 125.5 . . ?
C26 C27 C28 111.0(10) . . ?
C26 C27 Fe02 70.8(6) . . ?
C28 C27 Fe02 70.5(6) . . ?
C26 C27 H27 124.5 . . ?
C28 C27 H27 124.5 . . ?
Fe02 C27 H27 125.8 . . ?
C27 C28 C24 106.9(9) . . ?
C27 C28 Fe02 69.0(6) . . ?
C24 C28 Fe02 70.6(6) . . ?
C27 C28 H28 126.5 . . ?
C24 C28 H28 126.5 . . ?
Fe02 C28 H28 125.4 . . ?
C23 P1 C20 94.2(5) . . ?
C23 P1 C19 106.0(5) . . ?
C20 P1 C19 102.8(5) . . ?
C23 P1 Pt1 115.7(3) . . ?
C20 P1 Pt1 123.1(3) . . ?
C19 P1 Pt1 112.4(3) . . ?
C5 P2 C9 103.5(4) . . ?
C5 P2 C6 104.9(4) . . ?
C9 P2 C6 93.9(4) . . ?
C5 P2 Pt1 115.4(3) . . ?
C9 P2 Pt1 118.6(3) . . ?
C6 P2 Pt1 117.5(3) . . ?
C27 Fe02 C28 40.5(4) . . ?
C27 Fe02 C12 124.5(5) . . ?
C28 Fe02 C12 163.5(5) . . ?
C27 Fe02 C26 40.1(4) . . ?
C28 Fe02 C26 68.8(4) . . ?
C12 Fe02 C26 103.5(5) . . ?
C27 Fe02 C25 67.0(4) . . ?
C28 Fe02 C25 68.1(4) . . ?
C12 Fe02 C25 116.1(4) . . ?
C26 Fe02 C25 40.6(4) . . ?
C27 Fe02 C14 119.8(5) . . ?
C28 Fe02 C14 111.5(4) . . ?
C12 Fe02 C14 67.4(5) . . ?
C26 Fe02 C14 149.6(5) . . ?
C25 Fe02 C14 169.8(4) . . ?
C27 Fe02 C11 162.0(4) . . ?
C28 Fe02 C11 156.2(5) . . ?
C12 Fe02 C11 40.0(4) . . ?
C26 Fe02 C11 125.2(4) . . ?
C25 Fe02 C11 108.6(4) . . ?
C14 Fe02 C11 67.3(4) . . ?
C27 Fe02 C10 156.0(5) . . ?
C28 Fe02 C10 123.7(4) . . ?
C12 Fe02 C10 67.1(5) . . ?
C26 Fe02 C10 163.9(5) . . ?
C25 Fe02 C10 130.3(4) . . ?
C14 Fe02 C10 40.8(4) . . ?
C11 Fe02 C10 39.4(4) . . ?
C27 Fe02 C24 68.2(4) . . ?
C28 Fe02 C24 41.4(4) . . ?
C12 Fe02 C24 151.2(5) . . ?
C26 Fe02 C24 68.9(4) . . ?
C25 Fe02 C24 40.3(4) . . ?
C14 Fe02 C24 132.7(4) . . ?
C11 Fe02 C24 120.7(5) . . ?
C10 Fe02 C24 112.6(4) . . ?
C27 Fe02 C13 106.1(4) . . ?
C28 Fe02 C13 127.8(5) . . ?
C12 Fe02 C13 40.4(4) . . ?
C26 Fe02 C13 113.8(4) . . ?
C25 Fe02 C13 148.2(4) . . ?
C14 Fe02 C13 40.4(4) . . ?
C11 Fe02 C13 67.9(5) . . ?
C10 Fe02 C13 68.2(4) . . ?
C24 Fe02 C13 168.4(4) . . ?
P1 Pt1 P2 94.52(8) . . ?
P1 Pt1 Cl2 86.10(9) . . ?
P2 Pt1 Cl2 178.44(10) . . ?
P1 Pt1 Cl1 173.72(8) . . ?
P2 Pt1 Cl1 91.75(8) . . ?
Cl2 Pt1 Cl1 87.62(9) . . ?

# END of CIF



#------------------------------------------------------------------------------#
#                            END OF DATA BLOCK                                 #
#------------------------------------------------------------------------------#


####################################################################### 
# 
# 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_x2077
_database_code_depnum_ccdc_archive 'CCDC 1410620'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_date             2015-07-06T08:26:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'[1,1?-Bis(5-(phospholano)pentyl)ferrocene-κ2P,P?]gold(I) chloride'
_chemical_formula_sum            'C28 H44 Au Cl Fe P2'
_chemical_formula_weight         730.84
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   12.296(5)
_cell_length_b                   13.526(5)
_cell_length_c                   16.974(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2823.0(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    10466
_cell_measurement_theta_min      2.829
_cell_measurement_theta_max      29.404

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.72
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.63001
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.0172156
_diffrn_orient_matrix_ub_12      0.0492011
_diffrn_orient_matrix_ub_13      0.0072885
_diffrn_orient_matrix_ub_21      -0.0550517
_diffrn_orient_matrix_ub_22      -0.0152404
_diffrn_orient_matrix_ub_23      -0.0028259
_diffrn_orient_matrix_ub_31      -0.0007288
_diffrn_orient_matrix_ub_32      -0.0097938
_diffrn_orient_matrix_ub_33      0.0410586
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_number            24262
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             5759
_reflns_number_gt                5427
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0314P)²+0.7737P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5759
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0603
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(5)
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.093

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.6389(5) 0.4250(3) 0.5342(3) 0.0346(11) Uani 1 1 d . . .
H1A H 0.5898 0.3792 0.5626 0.042 Uiso 1 1 calc R . .
H1B H 0.6746 0.4678 0.5738 0.042 Uiso 1 1 calc R . .
C2 C 0.5719(4) 0.4891(4) 0.4790(3) 0.0338(12) Uani 1 1 d . . .
H2A H 0.62 0.5392 0.4546 0.041 Uiso 1 1 calc R . .
H2B H 0.5423 0.4472 0.4362 0.041 Uiso 1 1 calc R . .
C3 C 0.4788(4) 0.5412(4) 0.5199(3) 0.0349(12) Uani 1 1 d . . .
H3A H 0.5092 0.5898 0.5575 0.042 Uiso 1 1 calc R . .
H3B H 0.4372 0.4919 0.5507 0.042 Uiso 1 1 calc R . .
C4 C 0.4009(4) 0.5946(4) 0.4648(3) 0.0350(11) Uani 1 1 d . . .
H4A H 0.3354 0.6142 0.495 0.042 Uiso 1 1 calc R . .
H4B H 0.3774 0.548 0.4231 0.042 Uiso 1 1 calc R . .
C5 C 0.4493(4) 0.6870(4) 0.4256(3) 0.0357(12) Uani 1 1 d . . .
H5A H 0.4799 0.7311 0.4665 0.043 Uiso 1 1 calc R . .
H5B H 0.509 0.6673 0.3898 0.043 Uiso 1 1 calc R . .
C6 C 0.3641(4) 0.7417(3) 0.3797(3) 0.0319(10) Uani 1 1 d . . .
C7 C 0.2858(4) 0.8072(4) 0.4119(3) 0.0356(11) Uani 1 1 d . . .
H7 H 0.2846 0.8306 0.4647 0.043 Uiso 1 1 calc R . .
C8 C 0.2100(5) 0.8318(4) 0.3525(3) 0.0424(13) Uani 1 1 d . . .
H8 H 0.1488 0.874 0.3583 0.051 Uiso 1 1 calc R . .
C9 C 0.2416(5) 0.7823(4) 0.2831(3) 0.0410(13) Uani 1 1 d . . .
H9 H 0.2053 0.7858 0.2338 0.049 Uiso 1 1 calc R . .
C10 C 0.3369(4) 0.7263(4) 0.2991(3) 0.0356(12) Uani 1 1 d . . .
H10 H 0.3754 0.6861 0.2626 0.043 Uiso 1 1 calc R . .
C11 C 0.8022(6) 0.2698(4) 0.5559(4) 0.0512(16) Uani 1 1 d . . .
H11A H 0.882 0.279 0.5584 0.061 Uiso 1 1 calc R . .
H11B H 0.7713 0.283 0.6087 0.061 Uiso 1 1 calc R . .
C12 C 0.7757(9) 0.1686(5) 0.5304(6) 0.093(3) Uani 1 1 d . . .
H12A H 0.8438 0.1354 0.5143 0.111 Uiso 1 1 calc R . .
H12B H 0.7462 0.132 0.5762 0.111 Uiso 1 1 calc R . .
C13 C 0.7003(9) 0.1613(5) 0.4678(6) 0.096(3) Uani 1 1 d . . .
H13A H 0.6333 0.1297 0.488 0.116 Uiso 1 1 calc R . .
H13B H 0.7313 0.1171 0.4271 0.116 Uiso 1 1 calc R . .
C14 C 0.6694(6) 0.2575(4) 0.4291(3) 0.0553(18) Uani 1 1 d . . .
H14A H 0.5899 0.2684 0.4326 0.066 Uiso 1 1 calc R . .
H14B H 0.6908 0.2574 0.3729 0.066 Uiso 1 1 calc R . .
C15 C 0.9437(4) 0.6749(4) 0.3460(3) 0.0332(11) Uani 1 1 d . . .
H15A H 0.9481 0.6996 0.4008 0.04 Uiso 1 1 calc R . .
H15B H 0.9962 0.713 0.3138 0.04 Uiso 1 1 calc R . .
C16 C 0.8292(4) 0.6925(4) 0.3145(3) 0.0360(12) Uani 1 1 d . . .
H16A H 0.8323 0.7002 0.2566 0.043 Uiso 1 1 calc R . .
H16B H 0.7834 0.6343 0.3264 0.043 Uiso 1 1 calc R . .
C17 C 0.7784(5) 0.7830(4) 0.3501(3) 0.0387(13) Uani 1 1 d . . .
H17A H 0.8297 0.839 0.3445 0.046 Uiso 1 1 calc R . .
H17B H 0.7675 0.7713 0.4071 0.046 Uiso 1 1 calc R . .
C18 C 0.6695(4) 0.8129(4) 0.3138(3) 0.0363(12) Uani 1 1 d . . .
H18A H 0.6814 0.8327 0.2583 0.044 Uiso 1 1 calc R . .
H18B H 0.6203 0.7549 0.3138 0.044 Uiso 1 1 calc R . .
C19 C 0.6149(4) 0.8975(4) 0.3575(3) 0.0376(12) Uani 1 1 d . . .
H19A H 0.5983 0.8753 0.4117 0.045 Uiso 1 1 calc R . .
H19B H 0.6674 0.9528 0.3615 0.045 Uiso 1 1 calc R . .
C20 C 0.4783(4) 0.9236(4) 0.2439(3) 0.0364(12) Uani 1 1 d . . .
H20 H 0.5143 0.8862 0.2044 0.044 Uiso 1 1 calc R . .
C21 C 0.3805(5) 0.9760(4) 0.2332(3) 0.0392(12) Uani 1 1 d . . .
H21 H 0.3388 0.9794 0.1862 0.047 Uiso 1 1 calc R . .
C22 C 0.3564(5) 1.0224(4) 0.3052(3) 0.0350(12) Uani 1 1 d . . .
H22 H 0.2955 1.0638 0.3153 0.042 Uiso 1 1 calc R . .
C23 C 0.4377(5) 0.9971(4) 0.3597(3) 0.0374(12) Uani 1 1 d . . .
H23 H 0.4406 1.018 0.4131 0.045 Uiso 1 1 calc R . .
C24 C 0.5147(4) 0.9349(4) 0.3217(3) 0.0337(11) Uani 1 1 d . . .
C25 C 1.1251(4) 0.5435(3) 0.3732(3) 0.0320(10) Uani 1 1 d . . .
H25A H 1.1517 0.6109 0.3852 0.038 Uiso 1 1 calc R . .
H25B H 1.1359 0.5012 0.4202 0.038 Uiso 1 1 calc R . .
C26 C 1.1841(5) 0.5008(4) 0.3022(3) 0.0379(12) Uani 1 1 d . . .
H26A H 1.2609 0.5228 0.3019 0.046 Uiso 1 1 calc R . .
H26B H 1.1827 0.4277 0.3041 0.046 Uiso 1 1 calc R . .
C27 C 1.1268(5) 0.5371(4) 0.2295(3) 0.0377(11) Uani 1 1 d . . .
H27A H 1.1546 0.5024 0.1823 0.045 Uiso 1 1 calc R . .
H27B H 1.1389 0.609 0.2226 0.045 Uiso 1 1 calc R . .
C28 C 1.0066(4) 0.5160(4) 0.2407(3) 0.0336(11) Uani 1 1 d . . .
H28A H 0.9901 0.4456 0.2298 0.04 Uiso 1 1 calc R . .
H28B H 0.9619 0.5579 0.2055 0.04 Uiso 1 1 calc R . .
P1 P 0.74232(12) 0.35342(9) 0.48255(7) 0.0316(3) Uani 1 1 d . . .
P2 P 0.98156(10) 0.54605(9) 0.34428(7) 0.0270(3) Uani 1 1 d . . .
Cl1 Cl 0.99179(11) 0.27364(10) 0.35984(8) 0.0400(3) Uani 1 1 d . . .
Fe02 Fe 0.36255(7) 0.87341(5) 0.31971(4) 0.03071(15) Uani 1 1 d . . .
Au01 Au 0.866538(16) 0.441236(13) 0.410279(11) 0.03145(6) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.519(7) . ?
C1 P1 1.823(5) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 C3 1.513(7) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.521(7) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.537(7) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.500(7) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 C7 1.418(7) . ?
C6 C10 1.424(7) . ?
C6 Fe02 2.051(4) . ?
C7 C8 1.413(8) . ?
C7 Fe02 2.035(5) . ?
C7 H7 0.95 . ?
C8 C9 1.410(8) . ?
C8 Fe02 2.036(6) . ?
C8 H8 0.95 . ?
C9 C10 1.421(8) . ?
C9 Fe02 2.029(5) . ?
C9 H9 0.95 . ?
C10 Fe02 2.044(5) . ?
C10 H10 0.95 . ?
C11 C12 1.472(9) . ?
C11 P1 1.836(6) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.413(12) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.507(10) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 P1 1.819(6) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.524(7) . ?
C15 P2 1.804(5) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.501(7) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.528(7) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.520(7) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C24 1.464(7) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C24 1.403(7) . ?
C20 C21 1.407(8) . ?
C20 Fe02 2.035(5) . ?
C20 H20 0.95 . ?
C21 C22 1.406(7) . ?
C21 Fe02 2.033(5) . ?
C21 H21 0.95 . ?
C22 C23 1.404(8) . ?
C22 Fe02 2.031(5) . ?
C22 H22 0.95 . ?
C23 C24 1.421(7) . ?
C23 Fe02 2.028(5) . ?
C23 H23 0.95 . ?
C24 Fe02 2.048(5) . ?
C25 C26 1.520(7) . ?
C25 P2 1.833(5) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 C27 1.504(7) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.517(8) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 P2 1.831(5) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
P1 Au01 2.2910(14) . ?
P2 Au01 2.2946(13) . ?
Cl1 Au01 2.8713(15) . ?

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 112.6(3) . . ?
C2 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C1 113.1(4) . . ?
C3 C2 H2A 109 . . ?
C1 C2 H2A 109 . . ?
C3 C2 H2B 109 . . ?
C1 C2 H2B 109 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 114.5(4) . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 C5 114.1(4) . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C6 C5 C4 110.9(4) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C10 107.6(5) . . ?
C7 C6 C5 125.5(5) . . ?
C10 C6 C5 126.2(5) . . ?
C7 C6 Fe02 69.1(3) . . ?
C10 C6 Fe02 69.4(3) . . ?
C5 C6 Fe02 133.8(4) . . ?
C8 C7 C6 108.6(5) . . ?
C8 C7 Fe02 69.7(3) . . ?
C6 C7 Fe02 70.3(3) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe02 C7 H7 125.9 . . ?
C9 C8 C7 107.6(5) . . ?
C9 C8 Fe02 69.4(3) . . ?
C7 C8 Fe02 69.6(3) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
Fe02 C8 H8 126.3 . . ?
C8 C9 C10 108.8(5) . . ?
C8 C9 Fe02 70.0(3) . . ?
C10 C9 Fe02 70.2(3) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
Fe02 C9 H9 125.8 . . ?
C9 C10 C6 107.4(5) . . ?
C9 C10 Fe02 69.0(3) . . ?
C6 C10 Fe02 69.9(3) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.3 . . ?
Fe02 C10 H10 126.4 . . ?
C12 C11 P1 106.6(5) . . ?
C12 C11 H11A 110.4 . . ?
P1 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
P1 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
C13 C12 C11 115.5(7) . . ?
C13 C12 H12A 108.4 . . ?
C11 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 C14 115.7(7) . . ?
C12 C13 H13A 108.4 . . ?
C14 C13 H13A 108.4 . . ?
C12 C13 H13B 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 P1 105.9(5) . . ?
C13 C14 H14A 110.6 . . ?
P1 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
P1 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C16 C15 P2 112.6(4) . . ?
C16 C15 H15A 109.1 . . ?
P2 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
P2 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 111.8(4) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 114.7(5) . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C17 112.9(4) . . ?
C19 C18 H18A 109 . . ?
C17 C18 H18A 109 . . ?
C19 C18 H18B 109 . . ?
C17 C18 H18B 109 . . ?
H18A C18 H18B 107.8 . . ?
C24 C19 C18 115.5(4) . . ?
C24 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
C24 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C24 C20 C21 109.8(5) . . ?
C24 C20 Fe02 70.4(3) . . ?
C21 C20 Fe02 69.7(3) . . ?
C24 C20 H20 125.1 . . ?
C21 C20 H20 125.1 . . ?
Fe02 C20 H20 126.5 . . ?
C22 C21 C20 107.0(5) . . ?
C22 C21 Fe02 69.7(3) . . ?
C20 C21 Fe02 69.9(3) . . ?
C22 C21 H21 126.5 . . ?
C20 C21 H21 126.5 . . ?
Fe02 C21 H21 125.5 . . ?
C23 C22 C21 108.3(5) . . ?
C23 C22 Fe02 69.6(3) . . ?
C21 C22 Fe02 69.8(3) . . ?
C23 C22 H22 125.9 . . ?
C21 C22 H22 125.9 . . ?
Fe02 C22 H22 126.3 . . ?
C22 C23 C24 108.6(5) . . ?
C22 C23 Fe02 69.9(3) . . ?
C24 C23 Fe02 70.4(3) . . ?
C22 C23 H23 125.7 . . ?
C24 C23 H23 125.7 . . ?
Fe02 C23 H23 125.6 . . ?
C20 C24 C23 106.2(5) . . ?
C20 C24 C19 128.4(5) . . ?
C23 C24 C19 125.3(5) . . ?
C20 C24 Fe02 69.4(3) . . ?
C23 C24 Fe02 68.8(3) . . ?
C19 C24 Fe02 129.5(4) . . ?
C26 C25 P2 104.7(3) . . ?
C26 C25 H25A 110.8 . . ?
P2 C25 H25A 110.8 . . ?
C26 C25 H25B 110.8 . . ?
P2 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
C27 C26 C25 107.7(4) . . ?
C27 C26 H26A 110.2 . . ?
C25 C26 H26A 110.2 . . ?
C27 C26 H26B 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
C26 C27 C28 107.0(4) . . ?
C26 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
C26 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
C27 C28 P2 104.0(3) . . ?
C27 C28 H28A 111 . . ?
P2 C28 H28A 111 . . ?
C27 C28 H28B 111 . . ?
P2 C28 H28B 111 . . ?
H28A C28 H28B 109 . . ?
C14 P1 C1 105.9(3) . . ?
C14 P1 C11 95.5(3) . . ?
C1 P1 C11 106.3(3) . . ?
C14 P1 Au01 115.55(19) . . ?
C1 P1 Au01 116.57(17) . . ?
C11 P1 Au01 114.5(2) . . ?
C15 P2 C28 105.9(2) . . ?
C15 P2 C25 105.2(2) . . ?
C28 P2 C25 95.2(2) . . ?
C15 P2 Au01 115.47(18) . . ?
C28 P2 Au01 115.80(17) . . ?
C25 P2 Au01 116.81(16) . . ?
C23 Fe02 C9 159.6(2) . . ?
C23 Fe02 C22 40.5(2) . . ?
C9 Fe02 C22 122.6(2) . . ?
C23 Fe02 C21 68.2(2) . . ?
C9 Fe02 C21 105.9(2) . . ?
C22 Fe02 C21 40.5(2) . . ?
C23 Fe02 C20 67.5(2) . . ?
C9 Fe02 C20 121.5(2) . . ?
C22 Fe02 C20 67.6(2) . . ?
C21 Fe02 C20 40.5(2) . . ?
C23 Fe02 C7 108.5(2) . . ?
C9 Fe02 C7 68.2(2) . . ?
C22 Fe02 C7 120.8(2) . . ?
C21 Fe02 C7 155.0(2) . . ?
C20 Fe02 C7 163.2(2) . . ?
C23 Fe02 C8 123.8(2) . . ?
C9 Fe02 C8 40.6(2) . . ?
C22 Fe02 C8 105.8(2) . . ?
C21 Fe02 C8 119.1(2) . . ?
C20 Fe02 C8 155.4(2) . . ?
C7 Fe02 C8 40.6(2) . . ?
C23 Fe02 C10 158.5(2) . . ?
C9 Fe02 C10 40.8(2) . . ?
C22 Fe02 C10 159.8(2) . . ?
C21 Fe02 C10 123.9(2) . . ?
C20 Fe02 C10 108.9(2) . . ?
C7 Fe02 C10 68.4(2) . . ?
C8 Fe02 C10 68.6(2) . . ?
C23 Fe02 C24 40.8(2) . . ?
C9 Fe02 C24 157.2(2) . . ?
C22 Fe02 C24 68.5(2) . . ?
C21 Fe02 C24 68.6(2) . . ?
C20 Fe02 C24 40.2(2) . . ?
C7 Fe02 C24 126.1(2) . . ?
C8 Fe02 C24 161.7(2) . . ?
C10 Fe02 C24 122.6(2) . . ?
C23 Fe02 C6 123.1(2) . . ?
C9 Fe02 C6 68.4(2) . . ?
C22 Fe02 C6 157.2(2) . . ?
C21 Fe02 C6 161.8(2) . . ?
C20 Fe02 C6 126.6(2) . . ?
C7 Fe02 C6 40.6(2) . . ?
C8 Fe02 C6 68.5(2) . . ?
C10 Fe02 C6 40.69(19) . . ?
C24 Fe02 C6 109.6(2) . . ?
P1 Au01 P2 173.06(5) . . ?
P1 Au01 Cl1 96.20(5) . . ?
P2 Au01 Cl1 90.66(5) . . ?

# END of CIF



#------------------------------------------------------------------------------#
#                            END OF DATA BLOCK                                 #
#------------------------------------------------------------------------------#


####################################################################### 
# 
# 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_x2081
_database_code_depnum_ccdc_archive 'CCDC 1410621'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_date             2015-07-06T07:55:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        1,1'-Bis-(5-bromobutanoyl)-ferrocene
_chemical_formula_sum            'C20 H24 Br2 Fe O2'
_chemical_formula_weight         512.06

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_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                   5.6219(3)
_cell_length_b                   8.7107(4)
_cell_length_c                   20.5647(15)
_cell_angle_alpha                83.135(5)
_cell_angle_beta                 84.840(5)
_cell_angle_gamma                74.380(4)
_cell_volume                     961.16(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3302
_cell_measurement_theta_min      2.715
_cell_measurement_theta_max      28.22

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.91047
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      0.0388995
_diffrn_orient_matrix_ub_12      -0.0834996
_diffrn_orient_matrix_ub_13      -0.002963
_diffrn_orient_matrix_ub_21      -0.0331854
_diffrn_orient_matrix_ub_22      0.0142622
_diffrn_orient_matrix_ub_23      -0.0330784
_diffrn_orient_matrix_ub_31      0.120874
_diffrn_orient_matrix_ub_32      0.0066677
_diffrn_orient_matrix_ub_33      -0.0104103
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_number            6379
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             3526
_reflns_number_gt                3030
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0351P)²+1.4197P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3526
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.09

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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
O2 O 0.2997(4) 1.3723(3) -0.28275(14) 0.0284(6) Uani 1 1 d . . .
O1 O 0.4114(4) 0.6537(3) -0.17470(14) 0.0302(7) Uani 1 1 d . . .
H5 H 0.358(6) 1.132(4) -0.1725(18) 0.016(9) Uiso 1 1 d . . .
H3 H 1.098(6) 0.941(4) -0.1705(16) 0.005(8) Uiso 1 1 d . . .
H4 H 0.687(6) 0.922(4) -0.1177(19) 0.015(9) Uiso 1 1 d . . .
H2 H 1.046(6) 1.161(4) -0.2606(18) 0.014(9) Uiso 1 1 d . . .
H7 H 1.067(7) 0.691(4) -0.2657(18) 0.015(9) Uiso 1 1 d . . .
H10 H 0.569(7) 1.038(4) -0.369(2) 0.025(10) Uiso 1 1 d . . .
H9 H 0.342(7) 0.893(4) -0.2734(19) 0.023(10) Uiso 1 1 d . . .
H6 H 1.018(7) 0.907(4) -0.359(2) 0.025(10) Uiso 1 1 d . . .
Br2 Br 0.65826(7) 0.14587(4) 0.01018(2) 0.02702(12) Uani 1 1 d . . .
Fe1 Fe 0.74090(8) 0.96630(5) -0.24757(2) 0.01402(13) Uani 1 1 d . . .
Br1 Br 0.82883(8) 1.83685(5) -0.52686(2) 0.04336(15) Uani 1 1 d . . .
C5 C 0.5318(6) 1.1184(4) -0.18355(18) 0.0192(7) Uani 1 1 d . . .
C2 C 0.9151(6) 1.1341(4) -0.23096(19) 0.0187(7) Uani 1 1 d . . .
C6 C 0.8937(7) 0.8733(4) -0.33371(19) 0.0203(8) Uani 1 1 d . . .
C10 C 0.6361(6) 0.9445(4) -0.33868(19) 0.0206(8) Uani 1 1 d . . .
C7 C 0.9261(6) 0.7521(4) -0.28037(18) 0.0181(7) Uani 1 1 d . . .
C1 C 0.6514(6) 1.2031(4) -0.23395(18) 0.0184(7) Uani 1 1 d . . .
C4 C 0.7142(7) 1.0005(4) -0.15009(18) 0.0213(8) Uani 1 1 d . . .
C13 C 0.7562(6) 0.4555(4) -0.09270(19) 0.0223(8) Uani 1 1 d . . .
H13A H 0.6312 0.4001 -0.1011 0.027 Uiso 1 1 calc R . .
H13B H 0.6762 0.5385 -0.063 0.027 Uiso 1 1 calc R . .
C11 C 0.6265(6) 0.6466(4) -0.19278(18) 0.0187(7) Uani 1 1 d . . .
C16 C 0.5261(6) 1.3269(4) -0.28406(19) 0.0201(8) Uani 1 1 d . . .
C18 C 0.5456(6) 1.5264(4) -0.38366(19) 0.0235(8) Uani 1 1 d . . .
H18A H 0.4385 1.6132 -0.3591 0.028 Uiso 1 1 calc R . .
H18B H 0.4382 1.4842 -0.4085 0.028 Uiso 1 1 calc R . .
C15 C 0.9012(6) 0.2699(4) 0.01002(19) 0.0234(8) Uani 1 1 d . . .
H15A H 0.8323 0.3606 0.0369 0.028 Uiso 1 1 calc R . .
H15B H 1.0519 0.2011 0.0302 0.028 Uiso 1 1 calc R . .
C3 C 0.9505(7) 1.0096(4) -0.17835(18) 0.0202(8) Uani 1 1 d . . .
C8 C 0.6872(6) 0.7465(4) -0.25184(18) 0.0165(7) Uani 1 1 d . . .
C14 C 0.9698(6) 0.3338(4) -0.05845(18) 0.0206(8) Uani 1 1 d . . .
H14A H 1.0331 0.2427 -0.0854 0.025 Uiso 1 1 calc R . .
H14B H 1.1058 0.3851 -0.0564 0.025 Uiso 1 1 calc R . .
C9 C 0.5090(7) 0.8672(4) -0.28852(19) 0.0202(8) Uani 1 1 d . . .
C12 C 0.8380(6) 0.5357(4) -0.15680(19) 0.0205(8) Uani 1 1 d . . .
H12A H 0.9286 0.4523 -0.1853 0.025 Uiso 1 1 calc R . .
H12B H 0.954 0.5974 -0.1479 0.025 Uiso 1 1 calc R . .
C17 C 0.6850(6) 1.3932(4) -0.33563(19) 0.0223(8) Uani 1 1 d . . .
H17A H 0.7842 1.3049 -0.3607 0.027 Uiso 1 1 calc R . .
H17B H 0.8018 1.4347 -0.3139 0.027 Uiso 1 1 calc R . .
C20 C 0.5918(7) 1.7367(4) -0.4750(2) 0.0306(9) Uani 1 1 d . . .
H20A H 0.4788 1.8156 -0.4479 0.037 Uiso 1 1 calc R . .
H20B H 0.491 1.7026 -0.5048 0.037 Uiso 1 1 calc R . .
C19 C 0.7236(7) 1.5936(4) -0.43125(19) 0.0254(8) Uani 1 1 d . . .
H19A H 0.8422 1.6251 -0.4062 0.03 Uiso 1 1 calc R . .
H19B H 0.8189 1.5092 -0.4587 0.03 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
O2 C16 1.226(4) . ?
O1 C11 1.221(4) . ?
Br2 C15 1.956(3) . ?
Fe1 C8 2.030(3) . ?
Fe1 C1 2.035(3) . ?
Fe1 C2 2.040(3) . ?
Fe1 C9 2.033(3) . ?
Fe1 C5 2.042(3) . ?
Fe1 C7 2.037(3) . ?
Fe1 C4 2.048(4) . ?
Fe1 C3 2.056(4) . ?
Fe1 C6 2.056(4) . ?
Fe1 C10 2.059(4) . ?
Br1 C20 1.955(4) . ?
C5 C4 1.404(5) . ?
C5 C1 1.425(5) . ?
C5 H5 0.96(3) . ?
C2 C3 1.424(5) . ?
C2 C1 1.446(5) . ?
C2 H2 0.97(4) . ?
C6 C7 1.416(5) . ?
C6 C10 1.421(5) . ?
C6 H6 0.92(4) . ?
C10 C9 1.410(5) . ?
C10 H10 0.98(4) . ?
C7 C8 1.427(5) . ?
C7 H7 0.88(4) . ?
C1 C16 1.475(5) . ?
C4 C3 1.420(5) . ?
C4 H4 0.93(4) . ?
C13 C12 1.511(5) . ?
C13 C14 1.533(5) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C11 C8 1.477(5) . ?
C11 C12 1.504(5) . ?
C16 C17 1.489(5) . ?
C18 C17 1.521(5) . ?
C18 C19 1.518(5) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C15 C14 1.507(5) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C3 H3 0.90(3) . ?
C8 C9 1.434(5) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C9 H9 0.94(4) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C20 C19 1.505(5) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?

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
C8 Fe1 C1 157.63(13) . . ?
C8 Fe1 C2 158.69(13) . . ?
C1 Fe1 C2 41.55(13) . . ?
C8 Fe1 C9 41.34(13) . . ?
C1 Fe1 C9 122.13(14) . . ?
C2 Fe1 C9 158.70(14) . . ?
C8 Fe1 C5 121.08(14) . . ?
C1 Fe1 C5 40.92(14) . . ?
C2 Fe1 C5 69.12(14) . . ?
C9 Fe1 C5 107.47(14) . . ?
C8 Fe1 C7 41.09(13) . . ?
C1 Fe1 C7 160.32(14) . . ?
C2 Fe1 C7 122.65(14) . . ?
C9 Fe1 C7 68.87(14) . . ?
C5 Fe1 C7 156.96(15) . . ?
C8 Fe1 C4 106.24(14) . . ?
C1 Fe1 C4 68.35(14) . . ?
C2 Fe1 C4 68.57(14) . . ?
C9 Fe1 C4 123.21(15) . . ?
C5 Fe1 C4 40.15(14) . . ?
C7 Fe1 C4 121.50(15) . . ?
C8 Fe1 C3 122.12(14) . . ?
C1 Fe1 C3 68.75(14) . . ?
C2 Fe1 C3 40.69(14) . . ?
C9 Fe1 C3 159.25(15) . . ?
C5 Fe1 C3 68.14(14) . . ?
C7 Fe1 C3 106.79(15) . . ?
C4 Fe1 C3 40.48(14) . . ?
C8 Fe1 C6 68.55(14) . . ?
C1 Fe1 C6 124.59(15) . . ?
C2 Fe1 C6 108.00(15) . . ?
C9 Fe1 C6 68.03(15) . . ?
C5 Fe1 C6 161.07(14) . . ?
C7 Fe1 C6 40.49(14) . . ?
C4 Fe1 C6 157.79(15) . . ?
C3 Fe1 C6 122.66(15) . . ?
C8 Fe1 C10 68.80(14) . . ?
C1 Fe1 C10 108.37(14) . . ?
C2 Fe1 C10 123.11(15) . . ?
C9 Fe1 C10 40.32(14) . . ?
C5 Fe1 C10 124.38(14) . . ?
C7 Fe1 C10 68.43(14) . . ?
C4 Fe1 C10 159.81(14) . . ?
C3 Fe1 C10 158.73(14) . . ?
C6 Fe1 C10 40.41(14) . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 Fe1 70.2(2) . . ?
C1 C5 Fe1 69.3(2) . . ?
C4 C5 H5 123(2) . . ?
C1 C5 H5 129(2) . . ?
Fe1 C5 H5 125(2) . . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 Fe1 70.2(2) . . ?
C1 C2 Fe1 69.03(19) . . ?
C3 C2 H2 125(2) . . ?
C1 C2 H2 127(2) . . ?
Fe1 C2 H2 123(2) . . ?
C7 C6 C10 108.5(3) . . ?
C7 C6 Fe1 69.0(2) . . ?
C10 C6 Fe1 69.9(2) . . ?
C7 C6 H6 126(2) . . ?
C10 C6 H6 125(2) . . ?
Fe1 C6 H6 123(2) . . ?
C9 C10 C6 107.8(3) . . ?
C9 C10 Fe1 68.8(2) . . ?
C6 C10 Fe1 69.7(2) . . ?
C9 C10 H10 128(2) . . ?
C6 C10 H10 124(2) . . ?
Fe1 C10 H10 122(2) . . ?
C6 C7 C8 108.1(3) . . ?
C6 C7 Fe1 70.5(2) . . ?
C8 C7 Fe1 69.21(19) . . ?
C6 C7 H7 127(2) . . ?
C8 C7 H7 125(2) . . ?
Fe1 C7 H7 125(2) . . ?
C5 C1 C2 107.5(3) . . ?
C5 C1 C16 125.6(3) . . ?
C2 C1 C16 126.6(3) . . ?
C5 C1 Fe1 69.81(19) . . ?
C2 C1 Fe1 69.42(18) . . ?
C16 C1 Fe1 121.4(3) . . ?
C5 C4 C3 108.8(3) . . ?
C5 C4 Fe1 69.7(2) . . ?
C3 C4 Fe1 70.1(2) . . ?
C5 C4 H4 126(2) . . ?
C3 C4 H4 125(2) . . ?
Fe1 C4 H4 121(2) . . ?
C12 C13 C14 113.1(3) . . ?
C12 C13 H13A 109 . . ?
C14 C13 H13A 109 . . ?
C12 C13 H13B 109 . . ?
C14 C13 H13B 109 . . ?
H13A C13 H13B 107.8 . . ?
O1 C11 C8 120.5(3) . . ?
O1 C11 C12 121.8(3) . . ?
C8 C11 C12 117.7(3) . . ?
O2 C16 C1 120.7(3) . . ?
O2 C16 C17 121.9(3) . . ?
C1 C16 C17 117.4(3) . . ?
C17 C18 C19 111.0(3) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108 . . ?
C14 C15 Br2 111.8(3) . . ?
C14 C15 H15A 109.3 . . ?
Br2 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
Br2 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 Fe1 69.5(2) . . ?
C2 C3 Fe1 69.1(2) . . ?
C4 C3 H3 128(2) . . ?
C2 C3 H3 123(2) . . ?
Fe1 C3 H3 120(2) . . ?
C7 C8 C9 107.1(3) . . ?
C7 C8 C11 128.1(3) . . ?
C9 C8 C11 124.7(3) . . ?
C7 C8 Fe1 69.70(18) . . ?
C9 C8 Fe1 69.43(18) . . ?
C11 C8 Fe1 122.5(3) . . ?
C15 C14 C13 114.3(3) . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C10 C9 C8 108.6(3) . . ?
C10 C9 Fe1 70.8(2) . . ?
C8 C9 Fe1 69.24(19) . . ?
C10 C9 H9 131(2) . . ?
C8 C9 H9 120(2) . . ?
Fe1 C9 H9 118(2) . . ?
C13 C12 C11 113.2(3) . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C16 C17 C18 114.9(3) . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C19 C20 Br1 110.8(3) . . ?
C19 C20 H20A 109.5 . . ?
Br1 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
Br1 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C19 C18 112.2(3) . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?

# END of CIF


#------------------------------------------------------------------------------#
#                            END OF DATA BLOCK                                 #
#------------------------------------------------------------------------------#


####################################################################### 
# 
# 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_x2102
_database_code_depnum_ccdc_archive 'CCDC 1410622'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_date             2014-10-11T08:50:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
trans-Carbonylchlorido-[1,1?-bis(5-(phospholano)pentyl)ferrocene-κ2P,P?]-rhodium(I)
_chemical_formula_sum            'C29 H44 Cl Fe O P2 Rh'
_chemical_formula_weight         664.79

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.773(5)
_cell_length_b                   12.183(5)
_cell_length_c                   22.166(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 97.477(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2884.5(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    23223
_cell_measurement_theta_min      2.771
_cell_measurement_theta_max      37.563

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.3
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.93695
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      0.0211027
_diffrn_orient_matrix_ub_12      0.0124892
_diffrn_orient_matrix_ub_13      0.0308867
_diffrn_orient_matrix_ub_21      0.0014063
_diffrn_orient_matrix_ub_22      -0.0567901
_diffrn_orient_matrix_ub_23      0.0071123
_diffrn_orient_matrix_ub_31      0.0629446
_diffrn_orient_matrix_ub_32      -0.0029411
_diffrn_orient_matrix_ub_33      -0.0060835
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_number            64818
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_full        36.32
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             13973
_reflns_number_gt                11651
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34a (release 02-06-2014 CrysAlis171 .NET)
        (compiled Jun  2 2014,16:24:16)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0288P)²+1.3902P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13973
_refine_ls_number_parameters     492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.632
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.089

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.67864(13) -0.34739(11) 0.55008(7) 0.0210(2) Uani 1 1 d . . .
C2 C 0.66318(13) -0.41963(12) 0.49897(7) 0.0226(3) Uani 1 1 d . . .
C3 C 0.77146(14) -0.48754(12) 0.50133(8) 0.0243(3) Uani 1 1 d . . .
C4 C 0.85382(14) -0.45790(12) 0.55419(7) 0.0238(3) Uani 1 1 d . . .
C5 C 0.79667(14) -0.37201(12) 0.58430(7) 0.0225(3) Uani 1 1 d . . .
C6 C 0.93179(12) -0.18892(11) 0.50592(6) 0.0175(2) Uani 1 1 d . . .
C7 C 0.98767(13) -0.27471(12) 0.47464(7) 0.0201(2) Uani 1 1 d . . .
C8 C 0.90475(14) -0.30369(12) 0.42163(7) 0.0227(3) Uani 1 1 d . . .
C9 C 0.79662(14) -0.23651(12) 0.41988(7) 0.0225(3) Uani 1 1 d . . .
C10 C 0.81304(13) -0.16553(11) 0.47141(7) 0.0194(2) Uani 1 1 d . . .
C11 C 0.58411(15) -0.26374(12) 0.56477(8) 0.0259(3) Uani 1 1 d . . .
C12 C 0.46671(15) -0.31688(13) 0.58313(9) 0.0274(3) Uani 1 1 d . . .
C13 C 0.36326(14) -0.23469(13) 0.59182(8) 0.0266(3) Uani 1 1 d . . .
C14 C 0.39094(13) -0.16196(12) 0.64777(7) 0.0215(2) Uani 1 1 d . . .
C15 C 0.28544(13) -0.08028(12) 0.65330(7) 0.0202(2) Uani 1 1 d . . .
C16 C 0.99441(13) -0.13526(12) 0.56245(7) 0.0207(2) Uani 1 1 d . . .
C17 C 0.90987(14) -0.07799(12) 0.60291(7) 0.0208(2) Uani 1 1 d . . .
C18 C 0.86893(15) 0.03767(12) 0.58384(7) 0.0224(3) Uani 1 1 d . . .
C19 C 0.80555(14) 0.09340(12) 0.63294(7) 0.0222(3) Uani 1 1 d . . .
C20 C 0.75393(14) 0.20806(12) 0.61671(7) 0.0210(2) Uani 1 1 d . . .
C21 C 0.34319(15) -0.03222(13) 0.78222(7) 0.0236(3) Uani 1 1 d . . .
C22 C 0.23462(17) 0.01373(17) 0.81360(8) 0.0329(4) Uani 1 1 d . . .
C23 C 0.12530(15) 0.03609(15) 0.76468(8) 0.0288(3) Uani 1 1 d . . .
C24 C 0.17757(13) 0.09828(12) 0.71393(7) 0.0220(3) Uani 1 1 d . . .
C25 C 0.77089(14) 0.28961(14) 0.73962(8) 0.0250(3) Uani 1 1 d . . .
C26 C 0.81201(17) 0.40788(16) 0.72749(10) 0.0355(4) Uani 1 1 d . . .
C27 C 0.69558(19) 0.47030(14) 0.70351(9) 0.0345(4) Uani 1 1 d . . .
C28 C 0.62337(15) 0.40233(12) 0.65287(7) 0.0227(3) Uani 1 1 d . . .
C29 C 0.49241(13) 0.08629(12) 0.61226(7) 0.0219(2) Uani 1 1 d . . .
O1 O 0.49184(12) 0.05141(12) 0.56405(6) 0.0356(3) Uani 1 1 d . . .
P004 P 0.65663(3) 0.25716(3) 0.672892(16) 0.01632(6) Uani 1 1 d . . .
P005 P 0.32793(3) 0.03218(3) 0.706292(16) 0.01563(6) Uani 1 1 d . . .
Cl1 Cl 0.47129(4) 0.23005(3) 0.780914(17) 0.02742(7) Uani 1 1 d . . .
Fe1 Fe 0.820280(17) -0.326098(15) 0.497968(9) 0.01595(4) Uani 1 1 d . . .
Rh1 Rh 0.489694(9) 0.144905(8) 0.686667(5) 0.01507(2) Uani 1 1 d . . .
H2 H 0.5990(18) -0.4167(16) 0.4688(9) 0.022(5) Uiso 1 1 d . . .
H3 H 0.7857(19) -0.5433(19) 0.4722(10) 0.033(6) Uiso 1 1 d . . .
H4 H 0.9349(19) -0.4805(18) 0.5663(10) 0.031(5) Uiso 1 1 d . . .
H5 H 0.828(2) -0.3351(19) 0.6184(11) 0.035(6) Uiso 1 1 d . . .
H7 H 1.0645(18) -0.3064(17) 0.4897(9) 0.025(5) Uiso 1 1 d . . .
H8 H 0.920(2) -0.3585(17) 0.3932(10) 0.032(6) Uiso 1 1 d . . .
H9 H 0.721(2) -0.2408(18) 0.3899(10) 0.033(6) Uiso 1 1 d . . .
H10 H 0.7528(18) -0.1160(16) 0.4816(9) 0.022(5) Uiso 1 1 d . . .
H11A H 0.623(2) -0.216(2) 0.5966(10) 0.038(6) Uiso 1 1 d . . .
H11B H 0.559(2) -0.219(2) 0.5287(11) 0.044(6) Uiso 1 1 d . . .
H12A H 0.438(2) -0.363(2) 0.5509(12) 0.044(7) Uiso 1 1 d . . .
H12B H 0.489(2) -0.3569(19) 0.6188(11) 0.037(6) Uiso 1 1 d . . .
H13A H 0.3514(18) -0.1873(18) 0.5557(9) 0.026(5) Uiso 1 1 d . . .
H13B H 0.289(2) -0.273(2) 0.5955(11) 0.039(6) Uiso 1 1 d . . .
H14A H 0.4700(19) -0.1231(17) 0.6438(9) 0.027(5) Uiso 1 1 d . . .
H14B H 0.4044(18) -0.2098(18) 0.6843(10) 0.027(5) Uiso 1 1 d . . .
H15A H 0.2585(17) -0.0458(17) 0.6130(9) 0.023(5) Uiso 1 1 d . . .
H15B H 0.215(2) -0.1140(18) 0.6660(10) 0.033(6) Uiso 1 1 d . . .
H16A H 1.0505(18) -0.0811(18) 0.5512(9) 0.028(5) Uiso 1 1 d . . .
H16B H 1.0438(18) -0.1936(18) 0.5857(9) 0.026(5) Uiso 1 1 d . . .
H17A H 0.9564(17) -0.0725(17) 0.6434(9) 0.023(5) Uiso 1 1 d . . .
H17B H 0.8364(19) -0.1205(17) 0.6055(9) 0.028(5) Uiso 1 1 d . . .
H18A H 0.9432(18) 0.0817(17) 0.5757(9) 0.025(5) Uiso 1 1 d . . .
H18B H 0.810(2) 0.0389(19) 0.5455(10) 0.037(6) Uiso 1 1 d . . .
H19A H 0.865(2) 0.0970(19) 0.6696(10) 0.035(6) Uiso 1 1 d . . .
H19B H 0.7371(18) 0.0491(17) 0.6418(9) 0.023(5) Uiso 1 1 d . . .
H20A H 0.7023(19) 0.2080(18) 0.5765(10) 0.029(5) Uiso 1 1 d . . .
H20B H 0.819(2) 0.2603(18) 0.6131(10) 0.034(6) Uiso 1 1 d . . .
H21A H 0.3375(19) -0.1093(18) 0.7774(9) 0.029(5) Uiso 1 1 d . . .
H21B H 0.424(2) -0.0148(19) 0.8048(10) 0.040(6) Uiso 1 1 d . . .
H22A H 0.262(2) 0.085(2) 0.8334(11) 0.041(6) Uiso 1 1 d . . .
H22B H 0.211(2) -0.0402(19) 0.8426(10) 0.036(6) Uiso 1 1 d . . .
H23A H 0.0859(19) -0.0362(19) 0.7474(10) 0.034(6) Uiso 1 1 d . . .
H23B H 0.0608(19) 0.0774(18) 0.7823(10) 0.031(5) Uiso 1 1 d . . .
H24A H 0.1213(19) 0.0981(18) 0.6747(10) 0.031(5) Uiso 1 1 d . . .
H24B H 0.1899(19) 0.1681(18) 0.7251(10) 0.029(5) Uiso 1 1 d . . .
H25A H 0.837(2) 0.2458(19) 0.7419(11) 0.039(6) Uiso 1 1 d . . .
H25B H 0.729(2) 0.283(2) 0.7739(11) 0.043(6) Uiso 1 1 d . . .
H26A H 0.876(2) 0.412(2) 0.6930(11) 0.047(7) Uiso 1 1 d . . .
H26B H 0.850(2) 0.441(2) 0.7691(12) 0.058(8) Uiso 1 1 d . . .
H27A H 0.714(2) 0.541(2) 0.6919(11) 0.046(7) Uiso 1 1 d . . .
H27B H 0.646(2) 0.473(2) 0.7387(12) 0.051(7) Uiso 1 1 d . . .
H28A H 0.6470(19) 0.4148(18) 0.6145(10) 0.032(5) Uiso 1 1 d . . .
H28B H 0.533(2) 0.4127(19) 0.6478(10) 0.035(6) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C5 1.425(2) . ?
C1 C2 1.427(2) . ?
C1 C11 1.506(2) . ?
C1 Fe1 2.0466(15) . ?
C2 C3 1.425(2) . ?
C2 Fe1 2.0428(16) . ?
C2 H2 0.897(19) . ?
C3 C4 1.421(2) . ?
C3 Fe1 2.0398(16) . ?
C3 H3 0.96(2) . ?
C4 C5 1.424(2) . ?
C4 Fe1 2.0359(16) . ?
C4 H4 0.92(2) . ?
C5 Fe1 2.0412(16) . ?
C5 H5 0.91(2) . ?
C6 C7 1.4298(19) . ?
C6 C10 1.431(2) . ?
C6 C16 1.494(2) . ?
C6 Fe1 2.0524(15) . ?
C7 C8 1.425(2) . ?
C7 Fe1 2.0381(16) . ?
C7 H7 0.93(2) . ?
C8 C9 1.420(2) . ?
C8 Fe1 2.0413(15) . ?
C8 H8 0.95(2) . ?
C9 C10 1.425(2) . ?
C9 Fe1 2.0340(15) . ?
C9 H9 0.98(2) . ?
C10 Fe1 2.0414(16) . ?
C10 H10 0.935(19) . ?
C11 C12 1.523(2) . ?
C11 H11A 0.97(2) . ?
C11 H11B 0.98(2) . ?
C12 C13 1.529(2) . ?
C12 H12A 0.93(3) . ?
C12 H12B 0.93(2) . ?
C13 C14 1.522(2) . ?
C13 H13A 0.98(2) . ?
C13 H13B 0.94(2) . ?
C14 C15 1.528(2) . ?
C14 H14A 0.99(2) . ?
C14 H14B 0.99(2) . ?
C15 P005 1.8237(15) . ?
C15 H15A 0.99(2) . ?
C15 H15B 0.94(2) . ?
C16 C17 1.527(2) . ?
C16 H16A 0.95(2) . ?
C16 H16B 0.99(2) . ?
C17 C18 1.520(2) . ?
C17 H17A 0.972(19) . ?
C17 H17B 0.95(2) . ?
C18 C19 1.518(2) . ?
C18 H18A 1.00(2) . ?
C18 H18B 0.99(2) . ?
C19 C20 1.529(2) . ?
C19 H19A 0.97(2) . ?
C19 H19B 0.95(2) . ?
C20 P004 1.8295(15) . ?
C20 H20A 0.99(2) . ?
C20 H20B 0.96(2) . ?
C21 C22 1.542(2) . ?
C21 P005 1.8448(16) . ?
C21 H21A 0.95(2) . ?
C21 H21B 0.97(2) . ?
C22 C23 1.518(3) . ?
C22 H22A 1.00(2) . ?
C22 H22B 0.98(2) . ?
C23 C24 1.524(2) . ?
C23 H23A 1.03(2) . ?
C23 H23B 0.98(2) . ?
C24 P005 1.8365(16) . ?
C24 H24A 0.99(2) . ?
C24 H24B 0.89(2) . ?
C25 C26 1.541(3) . ?
C25 P004 1.8399(16) . ?
C25 H25A 0.89(2) . ?
C25 H25B 0.94(2) . ?
C26 C27 1.504(3) . ?
C26 H26A 1.10(2) . ?
C26 H26B 1.04(3) . ?
C27 C28 1.524(2) . ?
C27 H27A 0.93(3) . ?
C27 H27B 1.00(3) . ?
C28 P004 1.8472(16) . ?
C28 H28A 0.93(2) . ?
C28 H28B 0.97(2) . ?
C29 O1 1.1494(19) . ?
C29 Rh1 1.8010(15) . ?
P004 Rh1 2.3110(8) . ?
P005 Rh1 2.3042(8) . ?
Cl1 Rh1 2.3638(6) . ?

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
C5 C1 C2 107.25(13) . . ?
C5 C1 C11 127.51(14) . . ?
C2 C1 C11 125.22(14) . . ?
C5 C1 Fe1 69.39(9) . . ?
C2 C1 Fe1 69.43(8) . . ?
C11 C1 Fe1 127.66(10) . . ?
C3 C2 C1 108.56(13) . . ?
C3 C2 Fe1 69.45(9) . . ?
C1 C2 Fe1 69.72(8) . . ?
C3 C2 H2 126.7(13) . . ?
C1 C2 H2 124.4(13) . . ?
Fe1 C2 H2 121.9(13) . . ?
C4 C3 C2 107.64(13) . . ?
C4 C3 Fe1 69.44(8) . . ?
C2 C3 Fe1 69.68(9) . . ?
C4 C3 H3 126.5(13) . . ?
C2 C3 H3 125.8(13) . . ?
Fe1 C3 H3 126.3(13) . . ?
C3 C4 C5 108.15(13) . . ?
C3 C4 Fe1 69.74(9) . . ?
C5 C4 Fe1 69.76(9) . . ?
C3 C4 H4 129.1(13) . . ?
C5 C4 H4 122.3(13) . . ?
Fe1 C4 H4 120.0(13) . . ?
C4 C5 C1 108.39(13) . . ?
C4 C5 Fe1 69.36(9) . . ?
C1 C5 Fe1 69.80(9) . . ?
C4 C5 H5 128.3(14) . . ?
C1 C5 H5 123.3(14) . . ?
Fe1 C5 H5 124.6(14) . . ?
C7 C6 C10 106.84(12) . . ?
C7 C6 C16 123.64(12) . . ?
C10 C6 C16 129.48(12) . . ?
C7 C6 Fe1 69.00(8) . . ?
C10 C6 Fe1 69.12(8) . . ?
C16 C6 Fe1 128.58(10) . . ?
C8 C7 C6 108.83(13) . . ?
C8 C7 Fe1 69.68(8) . . ?
C6 C7 Fe1 70.08(8) . . ?
C8 C7 H7 128.6(13) . . ?
C6 C7 H7 122.5(13) . . ?
Fe1 C7 H7 123.6(13) . . ?
C9 C8 C7 107.68(13) . . ?
C9 C8 Fe1 69.33(8) . . ?
C7 C8 Fe1 69.44(8) . . ?
C9 C8 H8 126.8(13) . . ?
C7 C8 H8 125.5(13) . . ?
Fe1 C8 H8 126.2(13) . . ?
C8 C9 C10 108.18(13) . . ?
C8 C9 Fe1 69.88(8) . . ?
C10 C9 Fe1 69.81(8) . . ?
C8 C9 H9 126.3(13) . . ?
C10 C9 H9 125.4(13) . . ?
Fe1 C9 H9 123.2(13) . . ?
C9 C10 C6 108.46(12) . . ?
C9 C10 Fe1 69.25(8) . . ?
C6 C10 Fe1 69.95(8) . . ?
C9 C10 H10 124.5(12) . . ?
C6 C10 H10 126.9(12) . . ?
Fe1 C10 H10 123.4(12) . . ?
C1 C11 C12 112.25(13) . . ?
C1 C11 H11A 108.7(13) . . ?
C12 C11 H11A 111.1(13) . . ?
C1 C11 H11B 109.0(14) . . ?
C12 C11 H11B 108.0(14) . . ?
H11A C11 H11B 107.8(19) . . ?
C11 C12 C13 113.56(13) . . ?
C11 C12 H12A 104.8(15) . . ?
C13 C12 H12A 108.6(15) . . ?
C11 C12 H12B 108.5(14) . . ?
C13 C12 H12B 110.3(14) . . ?
H12A C12 H12B 111(2) . . ?
C14 C13 C12 114.54(14) . . ?
C14 C13 H13A 108.2(12) . . ?
C12 C13 H13A 107.6(12) . . ?
C14 C13 H13B 107.3(14) . . ?
C12 C13 H13B 109.3(15) . . ?
H13A C13 H13B 109.9(18) . . ?
C13 C14 C15 112.08(13) . . ?
C13 C14 H14A 106.7(12) . . ?
C15 C14 H14A 110.7(12) . . ?
C13 C14 H14B 108.3(12) . . ?
C15 C14 H14B 110.4(12) . . ?
H14A C14 H14B 108.5(16) . . ?
C14 C15 P005 114.46(10) . . ?
C14 C15 H15A 109.6(11) . . ?
P005 C15 H15A 106.3(12) . . ?
C14 C15 H15B 112.3(14) . . ?
P005 C15 H15B 106.3(13) . . ?
H15A C15 H15B 107.5(17) . . ?
C6 C16 C17 116.98(12) . . ?
C6 C16 H16A 108.5(12) . . ?
C17 C16 H16A 106.5(13) . . ?
C6 C16 H16B 106.0(12) . . ?
C17 C16 H16B 110.1(12) . . ?
H16A C16 H16B 108.5(17) . . ?
C18 C17 C16 115.70(12) . . ?
C18 C17 H17A 106.8(12) . . ?
C16 C17 H17A 107.3(11) . . ?
C18 C17 H17B 107.9(13) . . ?
C16 C17 H17B 110.5(13) . . ?
H17A C17 H17B 108.3(17) . . ?
C19 C18 C17 110.88(12) . . ?
C19 C18 H18A 109.5(12) . . ?
C17 C18 H18A 109.8(12) . . ?
C19 C18 H18B 108.1(13) . . ?
C17 C18 H18B 112.5(14) . . ?
H18A C18 H18B 106.0(17) . . ?
C18 C19 C20 115.06(13) . . ?
C18 C19 H19A 108.0(13) . . ?
C20 C19 H19A 109.7(14) . . ?
C18 C19 H19B 109.1(12) . . ?
C20 C19 H19B 107.3(12) . . ?
H19A C19 H19B 107.4(17) . . ?
C19 C20 P004 111.20(10) . . ?
C19 C20 H20A 110.9(13) . . ?
P004 C20 H20A 108.0(12) . . ?
C19 C20 H20B 112.2(13) . . ?
P004 C20 H20B 109.3(14) . . ?
H20A C20 H20B 105.0(18) . . ?
C22 C21 P005 105.92(11) . . ?
C22 C21 H21A 111.7(12) . . ?
P005 C21 H21A 108.7(13) . . ?
C22 C21 H21B 111.9(14) . . ?
P005 C21 H21B 110.1(14) . . ?
H21A C21 H21B 108.4(19) . . ?
C23 C22 C21 107.85(14) . . ?
C23 C22 H22A 108.3(13) . . ?
C21 C22 H22A 108.4(13) . . ?
C23 C22 H22B 110.4(13) . . ?
C21 C22 H22B 109.3(13) . . ?
H22A C22 H22B 112.4(19) . . ?
C22 C23 C24 106.83(13) . . ?
C22 C23 H23A 110.9(12) . . ?
C24 C23 H23A 109.0(12) . . ?
C22 C23 H23B 109.3(13) . . ?
C24 C23 H23B 112.9(13) . . ?
H23A C23 H23B 107.9(17) . . ?
C23 C24 P005 105.38(11) . . ?
C23 C24 H24A 113.7(12) . . ?
P005 C24 H24A 111.3(12) . . ?
C23 C24 H24B 109.0(14) . . ?
P005 C24 H24B 110.1(13) . . ?
H24A C24 H24B 107.3(19) . . ?
C26 C25 P004 103.77(12) . . ?
C26 C25 H25A 108.9(15) . . ?
P004 C25 H25A 111.5(15) . . ?
C26 C25 H25B 113.7(16) . . ?
P004 C25 H25B 106.9(15) . . ?
H25A C25 H25B 112(2) . . ?
C27 C26 C25 106.80(14) . . ?
C27 C26 H26A 107.5(13) . . ?
C25 C26 H26A 112.9(14) . . ?
C27 C26 H26B 109.2(15) . . ?
C25 C26 H26B 107.5(15) . . ?
H26A C26 H26B 112.8(19) . . ?
C26 C27 C28 107.93(15) . . ?
C26 C27 H27A 112.0(15) . . ?
C28 C27 H27A 114.0(15) . . ?
C26 C27 H27B 104.4(15) . . ?
C28 C27 H27B 108.4(15) . . ?
H27A C27 H27B 110(2) . . ?
C27 C28 P004 106.19(11) . . ?
C27 C28 H28A 114.2(14) . . ?
P004 C28 H28A 107.9(14) . . ?
C27 C28 H28B 114.9(13) . . ?
P004 C28 H28B 108.2(14) . . ?
H28A C28 H28B 105.2(18) . . ?
O1 C29 Rh1 177.93(15) . . ?
C20 P004 C25 103.58(8) . . ?
C20 P004 C28 105.07(7) . . ?
C25 P004 C28 94.36(8) . . ?
C20 P004 Rh1 114.90(5) . . ?
C25 P004 Rh1 118.14(6) . . ?
C28 P004 Rh1 117.93(6) . . ?
C15 P005 C24 103.79(7) . . ?
C15 P005 C21 104.66(8) . . ?
C24 P005 C21 94.43(7) . . ?
C15 P005 Rh1 117.31(5) . . ?
C24 P005 Rh1 116.99(6) . . ?
C21 P005 Rh1 116.48(5) . . ?
C9 Fe1 C4 159.50(6) . . ?
C9 Fe1 C7 68.67(6) . . ?
C4 Fe1 C7 107.77(6) . . ?
C9 Fe1 C3 122.96(7) . . ?
C4 Fe1 C3 40.81(7) . . ?
C7 Fe1 C3 123.11(6) . . ?
C9 Fe1 C5 158.09(6) . . ?
C4 Fe1 C5 40.87(6) . . ?
C7 Fe1 C5 122.98(6) . . ?
C3 Fe1 C5 68.73(6) . . ?
C9 Fe1 C8 40.79(6) . . ?
C4 Fe1 C8 123.37(6) . . ?
C7 Fe1 C8 40.89(6) . . ?
C3 Fe1 C8 107.70(6) . . ?
C5 Fe1 C8 159.59(6) . . ?
C9 Fe1 C10 40.94(6) . . ?
C4 Fe1 C10 158.34(6) . . ?
C7 Fe1 C10 68.55(6) . . ?
C3 Fe1 C10 159.09(6) . . ?
C5 Fe1 C10 121.89(6) . . ?
C8 Fe1 C10 68.73(6) . . ?
C9 Fe1 C2 107.23(7) . . ?
C4 Fe1 C2 68.57(7) . . ?
C7 Fe1 C2 159.34(6) . . ?
C3 Fe1 C2 40.87(6) . . ?
C5 Fe1 C2 68.44(6) . . ?
C8 Fe1 C2 122.88(6) . . ?
C10 Fe1 C2 122.48(6) . . ?
C9 Fe1 C1 121.88(6) . . ?
C4 Fe1 C1 68.93(6) . . ?
C7 Fe1 C1 158.66(6) . . ?
C3 Fe1 C1 69.05(6) . . ?
C5 Fe1 C1 40.81(6) . . ?
C8 Fe1 C1 158.49(6) . . ?
C10 Fe1 C1 106.32(6) . . ?
C2 Fe1 C1 40.85(6) . . ?
C9 Fe1 C6 69.10(6) . . ?
C4 Fe1 C6 122.30(6) . . ?
C7 Fe1 C6 40.92(5) . . ?
C3 Fe1 C6 158.88(6) . . ?
C5 Fe1 C6 106.59(6) . . ?
C8 Fe1 C6 69.10(6) . . ?
C10 Fe1 C6 40.93(6) . . ?
C2 Fe1 C6 158.41(6) . . ?
C1 Fe1 C6 121.72(6) . . ?
C29 Rh1 P005 92.25(5) . . ?
C29 Rh1 P004 90.46(5) . . ?
P005 Rh1 P004 176.666(13) . . ?
C29 Rh1 Cl1 175.27(5) . . ?
P005 Rh1 Cl1 86.69(2) . . ?
P004 Rh1 Cl1 90.76(2) . . ?

# END of CIF


#------------------------------------------------------------------------------#
#                            END OF DATA BLOCK                                 #
#------------------------------------------------------------------------------#


####################################################################### 
# 
# 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_x2190
_database_code_depnum_ccdc_archive 'CCDC 1410623'
_audit_update_record             
;
2015-07-06 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_date             2015-02-02T08:15:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
1,1?-Bis(4-(phospholanoselenide)butyl)ferrocene
_chemical_formula_sum            'C26 H40 Fe P2 Se2'
_chemical_formula_weight         628.29

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/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                   7.958(5)
_cell_length_b                   10.195(5)
_cell_length_c                   32.986(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 92.871(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2673(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3069
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      28.164

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.47996
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.04137325
_diffrn_orient_matrix_ub_12      0.04292505
_diffrn_orient_matrix_ub_13      -0.0141767
_diffrn_orient_matrix_ub_21      -0.0277906
_diffrn_orient_matrix_ub_22      0.0389217
_diffrn_orient_matrix_ub_23      0.0161911
_diffrn_orient_matrix_ub_31      0.07405345
_diffrn_orient_matrix_ub_32      0.03848845
_diffrn_orient_matrix_ub_33      -0.0005579
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_number            9149
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             2724
_reflns_number_gt                2478
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0207P)²+16.1382P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2724
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.067
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_restrained_S_all      1.294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.114

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Se1 Se 0.17818(7) 0.30231(5) 0.580801(18) 0.02774(18) Uani 1 1 d . . .
Fe1 Fe 1 0.09298(12) 0.75 0.0237(3) Uani 1 2 d S . .
P1 P 0.25629(15) 0.10468(13) 0.58072(4) 0.0165(3) Uani 1 1 d . . .
C4 C 1.1081(7) 0.2100(6) 0.70789(16) 0.0275(12) Uani 1 1 d . . .
C7 C 0.6839(6) 0.0876(5) 0.65915(15) 0.0234(11) Uani 1 1 d . . .
H7A H 0.7156 -0.0045 0.6537 0.028 Uiso 1 1 calc R . .
H7B H 0.6303 0.0902 0.6856 0.028 Uiso 1 1 calc R . .
C13 C 0.0900(6) -0.0180(5) 0.57822(16) 0.0229(11) Uani 1 1 d . . .
H13A H 0.0739 -0.0558 0.6054 0.028 Uiso 1 1 calc R . .
H13B H -0.0175 0.021 0.5677 0.028 Uiso 1 1 calc R . .
C9 C 0.3938(6) 0.0581(5) 0.62401(15) 0.0196(11) Uani 1 1 d . . .
H9A H 0.3347 0.0736 0.6493 0.024 Uiso 1 1 calc R . .
H9B H 0.4186 -0.0369 0.6224 0.024 Uiso 1 1 calc R . .
C11 C 0.2343(7) -0.0494(6) 0.51545(16) 0.0274(12) Uani 1 1 d . . .
H11A H 0.1485 -0.0039 0.4978 0.033 Uiso 1 1 calc R . .
H11B H 0.2956 -0.1118 0.4986 0.033 Uiso 1 1 calc R . .
C8 C 0.5596(6) 0.1347(5) 0.62599(16) 0.0232(11) Uani 1 1 d . . .
H8A H 0.6121 0.1271 0.5995 0.028 Uiso 1 1 calc R . .
H8B H 0.5351 0.2286 0.6305 0.028 Uiso 1 1 calc R . .
C3 C 1.1863(7) -0.0025(7) 0.72193(17) 0.0350(15) Uani 1 1 d . . .
C6 C 0.8404(6) 0.1725(5) 0.66127(15) 0.0225(11) Uani 1 1 d . . .
H6A H 0.8805 0.1811 0.6335 0.027 Uiso 1 1 calc R . .
H6B H 0.8081 0.2612 0.6703 0.027 Uiso 1 1 calc R . .
C1 C 0.9847(6) 0.1262(5) 0.68849(15) 0.0221(11) Uani 1 1 d . . .
C12 C 0.1503(7) -0.1226(5) 0.54918(17) 0.0286(13) Uani 1 1 d . . .
H12A H 0.2314 -0.1825 0.5634 0.034 Uiso 1 1 calc R . .
H12B H 0.054 -0.1749 0.5379 0.034 Uiso 1 1 calc R . .
C2 C 1.0347(7) -0.0043(6) 0.69702(16) 0.0271(12) Uani 1 1 d . . .
C10 C 0.3570(6) 0.0504(5) 0.53511(15) 0.0196(11) Uani 1 1 d . . .
H10A H 0.3743 0.1251 0.5166 0.024 Uiso 1 1 calc R . .
H10B H 0.4672 0.0091 0.5422 0.024 Uiso 1 1 calc R . .
C5 C 1.2314(7) 0.1314(7) 0.72846(17) 0.0326(14) Uani 1 1 d . . .
H4 H 1.100(7) 0.305(6) 0.7075(17) 0.034(16) Uiso 1 1 d . . .
H3 H 1.248(7) -0.071(5) 0.7329(16) 0.023(15) Uiso 1 1 d . . .
H2 H 0.977(7) -0.075(6) 0.6896(16) 0.023(15) Uiso 1 1 d . . .
H5 H 1.326(8) 0.170(6) 0.746(2) 0.047(19) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Se1 P1 2.1086(17) . ?
Fe1 C3 2.035(6) 2_756 ?
Fe1 C3 2.035(6) . ?
Fe1 C2 2.040(6) . ?
Fe1 C2 2.040(6) 2_756 ?
Fe1 C5 2.044(6) 2_756 ?
Fe1 C5 2.044(6) . ?
Fe1 C4 2.053(6) 2_756 ?
Fe1 C4 2.053(6) . ?
Fe1 C1 2.055(5) 2_756 ?
Fe1 C1 2.055(5) . ?
P1 C9 1.818(5) . ?
P1 C13 1.819(5) . ?
P1 C10 1.825(5) . ?
C4 C5 1.413(8) . ?
C4 C1 1.428(7) . ?
C4 H4 0.97(6) . ?
C7 C8 1.516(6) . ?
C7 C6 1.516(7) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C13 C12 1.527(7) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C9 C8 1.532(7) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C11 C12 1.522(8) . ?
C11 C10 1.531(7) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C3 C2 1.426(8) . ?
C3 C5 1.425(9) . ?
C3 H3 0.92(5) . ?
C6 C1 1.498(7) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C1 C2 1.413(8) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C2 H2 0.88(6) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C5 H5 1.01(6) . ?

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 Fe1 C3 122.8(4) 2_756 . ?
C3 Fe1 C2 106.9(3) 2_756 . ?
C3 Fe1 C2 41.0(2) . . ?
C3 Fe1 C2 41.0(2) 2_756 2_756 ?
C3 Fe1 C2 106.9(2) . 2_756 ?
C2 Fe1 C2 121.8(3) . 2_756 ?
C3 Fe1 C5 40.9(3) 2_756 2_756 ?
C3 Fe1 C5 159.9(3) . 2_756 ?
C2 Fe1 C5 123.6(2) . 2_756 ?
C2 Fe1 C5 68.4(2) 2_756 2_756 ?
C3 Fe1 C5 159.9(3) 2_756 . ?
C3 Fe1 C5 40.9(3) . . ?
C2 Fe1 C5 68.4(2) . . ?
C2 Fe1 C5 123.6(2) 2_756 . ?
C5 Fe1 C5 157.9(4) 2_756 . ?
C3 Fe1 C4 68.3(3) 2_756 2_756 ?
C3 Fe1 C4 157.8(2) . 2_756 ?
C2 Fe1 C4 160.3(2) . 2_756 ?
C2 Fe1 C4 67.9(2) 2_756 2_756 ?
C5 Fe1 C4 40.4(2) 2_756 2_756 ?
C5 Fe1 C4 122.6(3) . 2_756 ?
C3 Fe1 C4 157.8(2) 2_756 . ?
C3 Fe1 C4 68.3(3) . . ?
C2 Fe1 C4 67.9(2) . . ?
C2 Fe1 C4 160.3(2) 2_756 . ?
C5 Fe1 C4 122.6(3) 2_756 . ?
C5 Fe1 C4 40.4(2) . . ?
C4 Fe1 C4 108.9(4) 2_756 . ?
C3 Fe1 C1 68.8(2) 2_756 2_756 ?
C3 Fe1 C1 121.3(2) . 2_756 ?
C2 Fe1 C1 157.3(2) . 2_756 ?
C2 Fe1 C1 40.4(2) 2_756 2_756 ?
C5 Fe1 C1 68.6(2) 2_756 2_756 ?
C5 Fe1 C1 107.6(2) . 2_756 ?
C4 Fe1 C1 40.7(2) 2_756 2_756 ?
C4 Fe1 C1 124.5(2) . 2_756 ?
C3 Fe1 C1 121.3(2) 2_756 . ?
C3 Fe1 C1 68.8(2) . . ?
C2 Fe1 C1 40.4(2) . . ?
C2 Fe1 C1 157.3(2) 2_756 . ?
C5 Fe1 C1 107.6(2) 2_756 . ?
C5 Fe1 C1 68.6(2) . . ?
C4 Fe1 C1 124.5(2) 2_756 . ?
C4 Fe1 C1 40.7(2) . . ?
C1 Fe1 C1 161.0(3) 2_756 . ?
C9 P1 C13 105.3(2) . . ?
C9 P1 C10 107.3(2) . . ?
C13 P1 C10 95.9(2) . . ?
C9 P1 Se1 114.48(17) . . ?
C13 P1 Se1 116.29(18) . . ?
C10 P1 Se1 115.62(17) . . ?
C5 C4 C1 108.7(5) . . ?
C5 C4 Fe1 69.5(3) . . ?
C1 C4 Fe1 69.7(3) . . ?
C5 C4 H4 128(3) . . ?
C1 C4 H4 123(3) . . ?
Fe1 C4 H4 124(4) . . ?
C8 C7 C6 110.9(4) . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108 . . ?
C12 C13 P1 105.0(4) . . ?
C12 C13 H13A 110.8 . . ?
P1 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
P1 C13 H13B 110.8 . . ?
H13A C13 H13B 108.8 . . ?
C8 C9 P1 112.5(3) . . ?
C8 C9 H9A 109.1 . . ?
P1 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
P1 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C12 C11 C10 108.1(4) . . ?
C12 C11 H11A 110.1 . . ?
C10 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
C7 C8 C9 113.5(4) . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C2 C3 C5 107.4(5) . . ?
C2 C3 Fe1 69.7(3) . . ?
C5 C3 Fe1 69.9(3) . . ?
C2 C3 H3 130(4) . . ?
C5 C3 H3 123(3) . . ?
Fe1 C3 H3 125(3) . . ?
C1 C6 C7 116.8(4) . . ?
C1 C6 H6A 108.1 . . ?
C7 C6 H6A 108.1 . . ?
C1 C6 H6B 108.1 . . ?
C7 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C2 C1 C4 107.1(5) . . ?
C2 C1 C6 128.0(5) . . ?
C4 C1 C6 124.7(5) . . ?
C2 C1 Fe1 69.3(3) . . ?
C4 C1 Fe1 69.6(3) . . ?
C6 C1 Fe1 130.5(4) . . ?
C11 C12 C13 106.2(4) . . ?
C11 C12 H12A 110.5 . . ?
C13 C12 H12A 110.5 . . ?
C11 C12 H12B 110.5 . . ?
C13 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C1 C2 C3 108.9(5) . . ?
C1 C2 Fe1 70.4(3) . . ?
C3 C2 Fe1 69.3(3) . . ?
C1 C2 H2 125(4) . . ?
C3 C2 H2 126(4) . . ?
Fe1 C2 H2 123(4) . . ?
C11 C10 P1 104.7(3) . . ?
C11 C10 H10A 110.8 . . ?
P1 C10 H10A 110.8 . . ?
C11 C10 H10B 110.8 . . ?
P1 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
C4 C5 C3 107.9(5) . . ?
C4 C5 Fe1 70.1(3) . . ?
C3 C5 Fe1 69.2(3) . . ?
C4 C5 H5 123(4) . . ?
C3 C5 H5 129(4) . . ?
Fe1 C5 H5 122(4) . . ?

# END of CIF


#------------------------------------------------------------------------------#
#                            END OF DATA BLOCK                                 #
#------------------------------------------------------------------------------#


