# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_AT64_a
_database_code_depnum_ccdc_archive 'CCDC 1523543'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-04-12 downloaded from the CCDC.
;

#======================================================================
# start Validation Reply Form
_vrf_PLAT987_I                   
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check 
RESPONSE: We have refined with BASF/TWIN and get very small twin 
parameters, too small to be of any consequence.  Also, one of the 
referees questioned the extremely small values we got for the BASF, and 
said that we should only report the Parsons' (Flack) value.
;
# end Validation Reply Form
#=====================================================================



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H45 B Fe2 P2 Sn'
_chemical_formula_sum            'C46 H45 B Fe2 P2 Sn'
_chemical_formula_weight         900.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   10.8780(2)
_cell_length_b                   17.5543(4)
_cell_length_c                   20.7334(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3959.16(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      0.293

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.169
_exptl_absorpt_coefficient_mu    11.777
_shelx_estimated_absorpt_T_min   0.130
_shelx_estimated_absorpt_T_max   0.241
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_T_max  0.300
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_special_details           
; 
 'crystal mounted on a Cryoloop using Paratone-N' 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34745
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.299
_diffrn_reflns_theta_max         68.819
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             6872
_reflns_number_gt                6561
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_max     0.888
_reflns_Friedel_fraction_full    0.910

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

_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_cell_refinement       'APEX 2'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   dIfmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2610 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(2)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         6872
_refine_ls_number_parameters     480
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0435
_refine_ls_wR_factor_gt          0.0432
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.44215(2) 0.62887(2) 0.66375(2) 0.01796(6) Uani 1 1 d . . . . .
Fe1 Fe 0.13684(5) 0.70013(3) 0.59833(3) 0.01792(13) Uani 1 1 d . . . . .
Fe2 Fe 0.65592(5) 0.72224(3) 0.77121(3) 0.01889(13) Uani 1 1 d . . . . .
P1 P 0.22681(8) 0.53737(5) 0.52416(5) 0.0179(2) Uani 1 1 d . . . . .
P2 P 0.35705(8) 0.74030(5) 0.81919(4) 0.0180(2) Uani 1 1 d . . . . .
B1 B 0.2642(4) 0.4678(3) 0.5925(2) 0.0231(10) Uani 1 1 d D . . . .
H1A H 0.3701(9) 0.4805(19) 0.6020(17) 0.035 Uiso 1 1 d D U . . .
H1B H 0.191(2) 0.4810(19) 0.6338(11) 0.035 Uiso 1 1 d D U . . .
H1C H 0.251(3) 0.4067(9) 0.5687(15) 0.035 Uiso 1 1 d D U . . .
C1 C 0.3197(3) 0.6718(2) 0.59034(18) 0.0195(8) Uani 1 1 d . . . . .
C2 C 0.2460(3) 0.6375(2) 0.54002(16) 0.0184(8) Uani 1 1 d . . . . .
C3 C 0.1867(3) 0.6973(2) 0.50392(18) 0.0215(8) Uani 1 1 d . . . . .
H3 H 0.1302 0.6903 0.4664 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2230(3) 0.7679(2) 0.53099(18) 0.0229(9) Uani 1 1 d . . . . .
H4 H 0.1952 0.8195 0.5165 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3036(3) 0.7525(2) 0.58335(18) 0.0210(9) Uani 1 1 d . . . . .
H5 H 0.3406 0.7920 0.6122 0.025 Uiso 1 1 calc R U . . .
C6 C 0.0328(3) 0.6266(2) 0.65150(17) 0.0242(8) Uani 1 1 d . . . . .
H6 H 0.0456 0.5704 0.6552 0.029 Uiso 1 1 calc R U . . .
C7 C 0.0856(3) 0.6834(2) 0.69220(18) 0.0266(9) Uani 1 1 d . . . . .
H7 H 0.1423 0.6740 0.7293 0.032 Uiso 1 1 calc R U . . .
C8 C 0.0431(3) 0.7555(2) 0.67080(18) 0.0250(9) Uani 1 1 d . . . . .
H8 H 0.0656 0.8059 0.6899 0.030 Uiso 1 1 calc R U . . .
C9 C -0.0348(3) 0.7441(2) 0.61732(19) 0.0250(9) Uani 1 1 d . . . . .
H9 H -0.0771 0.7850 0.5921 0.030 Uiso 1 1 calc R U . . .
C10 C -0.0425(3) 0.6641(2) 0.60523(19) 0.0243(9) Uani 1 1 d . . . . .
H10 H -0.0914 0.6390 0.5704 0.029 Uiso 1 1 calc R U . . .
C11 C 0.0716(3) 0.5242(2) 0.49308(18) 0.0211(8) Uani 1 1 d . . . . .
C12 C -0.0112(3) 0.4855(2) 0.5316(2) 0.0239(9) Uani 1 1 d . . . . .
H12 H 0.0142 0.4666 0.5724 0.029 Uiso 1 1 calc R U . . .
C13 C -0.1321(4) 0.4740(2) 0.5109(2) 0.0356(11) Uani 1 1 d . . . . .
H13 H -0.1889 0.4477 0.5376 0.043 Uiso 1 1 calc R U . . .
C14 C -0.1686(4) 0.5012(2) 0.4514(2) 0.0388(12) Uani 1 1 d . . . . .
H14 H -0.2508 0.4937 0.4372 0.047 Uiso 1 1 calc R U . . .
C15 C -0.0854(4) 0.5393(2) 0.4126(2) 0.0369(11) Uani 1 1 d . . . . .
H15 H -0.1108 0.5579 0.3717 0.044 Uiso 1 1 calc R U . . .
C16 C 0.0347(4) 0.5505(2) 0.43283(19) 0.0280(10) Uani 1 1 d . . . . .
H16 H 0.0917 0.5761 0.4057 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3251(3) 0.5180(2) 0.45527(17) 0.0190(8) Uani 1 1 d . . . . .
C18 C 0.3016(3) 0.4554(2) 0.41700(18) 0.0257(9) Uani 1 1 d . . . . .
H18 H 0.2295 0.4261 0.4243 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3820(4) 0.4346(2) 0.36800(19) 0.0262(9) Uani 1 1 d . . . . .
H19 H 0.3642 0.3918 0.3415 0.031 Uiso 1 1 calc R U . . .
C20 C 0.4878(3) 0.4765(2) 0.35793(19) 0.0267(9) Uani 1 1 d . . . . .
H20 H 0.5446 0.4615 0.3255 0.032 Uiso 1 1 calc R U . . .
C21 C 0.5109(3) 0.5400(2) 0.39497(18) 0.0250(9) Uani 1 1 d . . . . .
H21 H 0.5823 0.5697 0.3869 0.030 Uiso 1 1 calc R U . . .
C22 C 0.4307(3) 0.5609(2) 0.44411(17) 0.0208(8) Uani 1 1 d . . . . .
H22 H 0.4478 0.6043 0.4700 0.025 Uiso 1 1 calc R U . . .
C23 C 0.5972(3) 0.5792(2) 0.61509(19) 0.0276(9) Uani 1 1 d . . . . .
H23A H 0.6510 0.6198 0.5991 0.041 Uiso 1 1 calc R U . . .
H23B H 0.5683 0.5483 0.5788 0.041 Uiso 1 1 calc R U . . .
H23C H 0.6430 0.5470 0.6453 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3697(3) 0.5540(2) 0.73626(17) 0.0242(9) Uani 1 1 d . . . . .
H24A H 0.3947 0.5720 0.7790 0.036 Uiso 1 1 calc R U . . .
H24B H 0.4014 0.5024 0.7293 0.036 Uiso 1 1 calc R U . . .
H24C H 0.2797 0.5534 0.7336 0.036 Uiso 1 1 calc R U . . .
C25 C 0.5134(3) 0.7309(2) 0.70744(17) 0.0182(8) Uani 1 1 d . . . . .
C26 C 0.4846(3) 0.7684(2) 0.76799(17) 0.0186(8) Uani 1 1 d . . . . .
C27 C 0.5750(3) 0.8267(2) 0.77928(18) 0.0220(8) Uani 1 1 d . . . . .
H27 H 0.5791 0.8613 0.8176 0.026 Uiso 1 1 calc R U . . .
C28 C 0.6583(3) 0.8261(2) 0.72593(18) 0.0233(9) Uani 1 1 d . . . . .
H28 H 0.7318 0.8598 0.7208 0.028 Uiso 1 1 calc R U . . .
C29 C 0.6213(3) 0.7683(2) 0.68250(18) 0.0216(8) Uani 1 1 d . . . . .
H29 H 0.6647 0.7544 0.6417 0.026 Uiso 1 1 calc R U . . .
C30 C 0.6862(3) 0.6096(2) 0.7896(2) 0.0272(10) Uani 1 1 d . . . . .
H30 H 0.6361 0.5662 0.7727 0.033 Uiso 1 1 calc R U . . .
C31 C 0.6653(4) 0.6485(2) 0.8478(2) 0.0368(11) Uani 1 1 d . . . . .
H31 H 0.5978 0.6378 0.8792 0.044 Uiso 1 1 calc R U . . .
C32 C 0.7559(4) 0.7062(3) 0.8539(2) 0.0400(12) Uani 1 1 d . . . . .
H32 H 0.7641 0.7430 0.8904 0.048 Uiso 1 1 calc R U . . .
C33 C 0.8334(3) 0.7016(2) 0.7990(2) 0.0331(10) Uani 1 1 d . . . . .
H33 H 0.9058 0.7350 0.7899 0.040 Uiso 1 1 calc R U . . .
C34 C 0.7898(3) 0.6420(2) 0.75896(19) 0.0263(9) Uani 1 1 d . . . . .
H34 H 0.8262 0.6255 0.7169 0.032 Uiso 1 1 calc R U . . .
C35 C 0.2447(3) 0.8164(2) 0.80342(17) 0.0192(8) Uani 1 1 d . . . . .
C36 C 0.2661(3) 0.8780(2) 0.76328(17) 0.0221(8) Uani 1 1 d . . . . .
H36 H 0.3433 0.8830 0.7423 0.027 Uiso 1 1 calc R U . . .
C37 C 0.1757(3) 0.9325(2) 0.75337(19) 0.0255(9) Uani 1 1 d . . . . .
H37 H 0.1913 0.9747 0.7259 0.031 Uiso 1 1 calc R U . . .
C38 C 0.0623(3) 0.9255(2) 0.78362(17) 0.0246(8) Uani 1 1 d . . . . .
H38 H 0.0005 0.9628 0.7767 0.029 Uiso 1 1 calc R U . . .
C39 C 0.0395(3) 0.8647(2) 0.82361(17) 0.0239(8) Uani 1 1 d . . . . .
H39 H -0.0379 0.8600 0.8445 0.029 Uiso 1 1 calc R U . . .
C40 C 0.1305(3) 0.8101(2) 0.83341(19) 0.0215(8) Uani 1 1 d . . . . .
H40 H 0.1144 0.7679 0.8609 0.026 Uiso 1 1 calc R U . . .
C41 C 0.4051(3) 0.7697(2) 0.90052(17) 0.0189(8) Uani 1 1 d . . . . .
C42 C 0.4167(3) 0.8454(2) 0.92001(18) 0.0224(9) Uani 1 1 d . . . . .
H42 H 0.4007 0.8852 0.8901 0.027 Uiso 1 1 calc R U . . .
C43 C 0.4510(3) 0.8632(2) 0.98228(17) 0.0249(8) Uani 1 1 d . . . . .
H43 H 0.4586 0.9150 0.9949 0.030 Uiso 1 1 calc R U . . .
C44 C 0.4742(3) 0.8062(2) 1.02610(19) 0.0290(10) Uani 1 1 d . . . . .
H44 H 0.4971 0.8187 1.0690 0.035 Uiso 1 1 calc R U . . .
C45 C 0.4643(4) 0.7307(2) 1.00763(18) 0.0285(9) Uani 1 1 d . . . . .
H45 H 0.4816 0.6913 1.0377 0.034 Uiso 1 1 calc R U . . .
C46 C 0.4291(3) 0.7128(2) 0.94541(16) 0.0222(8) Uani 1 1 d . . . . .
H46 H 0.4211 0.6609 0.9332 0.027 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C24 2.147(3) . ?
Sn1 C23 2.150(3) . ?
Sn1 C25 2.151(4) . ?
Sn1 C1 2.158(4) . ?
Fe1 C2 2.020(3) . ?
Fe1 C3 2.032(4) . ?
Fe1 C6 2.040(3) . ?
Fe1 C7 2.045(4) . ?
Fe1 C10 2.056(4) . ?
Fe1 C1 2.057(3) . ?
Fe1 C5 2.058(3) . ?
Fe1 C9 2.059(4) . ?
Fe1 C8 2.060(4) . ?
Fe1 C4 2.060(4) . ?
Fe2 C26 2.033(3) . ?
Fe2 C30 2.041(4) . ?
Fe2 C34 2.042(4) . ?
Fe2 C27 2.042(3) . ?
Fe2 C25 2.044(3) . ?
Fe2 C29 2.044(4) . ?
Fe2 C33 2.047(4) . ?
Fe2 C32 2.049(4) . ?
Fe2 C31 2.051(4) . ?
Fe2 C28 2.051(4) . ?
P1 C2 1.801(4) . ?
P1 C17 1.816(4) . ?
P1 C11 1.822(4) . ?
P1 B1 1.914(4) . ?
P2 C26 1.815(4) . ?
P2 C41 1.839(4) . ?
P2 C35 1.841(4) . ?
B1 H1A 1.1900(14) . ?
B1 H1B 1.1899(14) . ?
B1 H1C 1.1899(14) . ?
C1 C5 1.436(5) . ?
C1 C2 1.447(5) . ?
C2 C3 1.442(5) . ?
C3 C4 1.416(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.421(5) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C10 1.422(5) . ?
C6 C7 1.427(5) . ?
C6 H6 1.0000 . ?
C7 C8 1.419(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.410(5) . ?
C8 H8 1.0000 . ?
C9 C10 1.430(5) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C12 1.382(5) . ?
C11 C16 1.391(5) . ?
C12 C13 1.398(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.379(5) . ?
C17 C22 1.393(5) . ?
C18 C19 1.389(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C29 1.440(5) . ?
C25 C26 1.452(5) . ?
C26 C27 1.439(5) . ?
C27 C28 1.430(5) . ?
C27 H27 1.0000 . ?
C28 C29 1.416(5) . ?
C28 H28 1.0000 . ?
C29 H29 1.0000 . ?
C30 C31 1.405(5) . ?
C30 C34 1.413(5) . ?
C30 H30 1.0000 . ?
C31 C32 1.418(6) . ?
C31 H31 1.0000 . ?
C32 C33 1.419(6) . ?
C32 H32 1.0000 . ?
C33 C34 1.416(5) . ?
C33 H33 1.0000 . ?
C34 H34 1.0000 . ?
C35 C36 1.384(5) . ?
C35 C40 1.394(5) . ?
C36 C37 1.387(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.374(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.390(5) . ?
C41 C42 1.395(5) . ?
C42 C43 1.380(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Sn1 C23 111.62(15) . . ?
C24 Sn1 C25 110.31(14) . . ?
C23 Sn1 C25 104.62(14) . . ?
C24 Sn1 C1 118.73(13) . . ?
C23 Sn1 C1 107.14(14) . . ?
C25 Sn1 C1 103.22(13) . . ?
C2 Fe1 C3 41.69(14) . . ?
C2 Fe1 C6 107.80(14) . . ?
C3 Fe1 C6 130.82(15) . . ?
C2 Fe1 C7 130.66(15) . . ?
C3 Fe1 C7 170.36(15) . . ?
C6 Fe1 C7 40.89(14) . . ?
C2 Fe1 C10 115.60(15) . . ?
C3 Fe1 C10 108.25(15) . . ?
C6 Fe1 C10 40.63(14) . . ?
C7 Fe1 C10 68.36(15) . . ?
C2 Fe1 C1 41.55(13) . . ?
C3 Fe1 C1 70.02(14) . . ?
C6 Fe1 C1 115.28(14) . . ?
C7 Fe1 C1 107.77(15) . . ?
C10 Fe1 C1 148.06(14) . . ?
C2 Fe1 C5 68.57(14) . . ?
C3 Fe1 C5 68.28(15) . . ?
C6 Fe1 C5 148.60(15) . . ?
C7 Fe1 C5 116.60(15) . . ?
C10 Fe1 C5 169.98(15) . . ?
C1 Fe1 C5 40.84(13) . . ?
C2 Fe1 C9 148.42(15) . . ?
C3 Fe1 C9 115.82(15) . . ?
C6 Fe1 C9 68.32(15) . . ?
C7 Fe1 C9 67.97(15) . . ?
C10 Fe1 C9 40.67(14) . . ?
C1 Fe1 C9 169.48(15) . . ?
C5 Fe1 C9 131.36(14) . . ?
C2 Fe1 C8 169.92(15) . . ?
C3 Fe1 C8 147.80(15) . . ?
C6 Fe1 C8 68.26(14) . . ?
C7 Fe1 C8 40.45(14) . . ?
C10 Fe1 C8 67.96(15) . . ?
C1 Fe1 C8 130.68(15) . . ?
C5 Fe1 C8 109.61(14) . . ?
C9 Fe1 C8 40.03(14) . . ?
C2 Fe1 C4 68.97(14) . . ?
C3 Fe1 C4 40.50(14) . . ?
C6 Fe1 C4 169.77(15) . . ?
C7 Fe1 C4 148.38(15) . . ?
C10 Fe1 C4 131.06(15) . . ?
C1 Fe1 C4 69.22(15) . . ?
C5 Fe1 C4 40.39(14) . . ?
C9 Fe1 C4 109.00(15) . . ?
C8 Fe1 C4 116.54(15) . . ?
C26 Fe2 C30 122.70(14) . . ?
C26 Fe2 C34 157.59(15) . . ?
C30 Fe2 C34 40.50(14) . . ?
C26 Fe2 C27 41.37(13) . . ?
C30 Fe2 C27 157.68(15) . . ?
C34 Fe2 C27 159.63(15) . . ?
C26 Fe2 C25 41.72(14) . . ?
C30 Fe2 C25 108.40(15) . . ?
C34 Fe2 C25 120.80(15) . . ?
C27 Fe2 C25 70.06(14) . . ?
C26 Fe2 C29 69.13(14) . . ?
C30 Fe2 C29 125.52(16) . . ?
C34 Fe2 C29 107.00(15) . . ?
C27 Fe2 C29 68.84(15) . . ?
C25 Fe2 C29 41.27(13) . . ?
C26 Fe2 C33 160.80(16) . . ?
C30 Fe2 C33 67.88(16) . . ?
C34 Fe2 C33 40.54(15) . . ?
C27 Fe2 C33 122.87(16) . . ?
C25 Fe2 C33 155.61(16) . . ?
C29 Fe2 C33 119.80(16) . . ?
C26 Fe2 C32 124.67(16) . . ?
C30 Fe2 C32 67.95(17) . . ?
C34 Fe2 C32 68.32(16) . . ?
C27 Fe2 C32 106.50(16) . . ?
C25 Fe2 C32 162.57(17) . . ?
C29 Fe2 C32 154.80(17) . . ?
C33 Fe2 C32 40.53(16) . . ?
C26 Fe2 C31 108.82(15) . . ?
C30 Fe2 C31 40.15(15) . . ?
C34 Fe2 C31 68.00(15) . . ?
C27 Fe2 C31 121.69(16) . . ?
C25 Fe2 C31 125.84(17) . . ?
C29 Fe2 C31 162.78(17) . . ?
C33 Fe2 C31 67.90(17) . . ?
C32 Fe2 C31 40.48(17) . . ?
C26 Fe2 C28 69.05(14) . . ?
C30 Fe2 C28 160.90(15) . . ?
C34 Fe2 C28 123.18(15) . . ?
C27 Fe2 C28 40.89(14) . . ?
C25 Fe2 C28 69.35(14) . . ?
C29 Fe2 C28 40.45(13) . . ?
C33 Fe2 C28 105.91(16) . . ?
C32 Fe2 C28 119.90(17) . . ?
C31 Fe2 C28 156.18(17) . . ?
C2 P1 C17 104.95(16) . . ?
C2 P1 C11 107.23(16) . . ?
C17 P1 C11 104.10(16) . . ?
C2 P1 B1 117.58(18) . . ?
C17 P1 B1 109.73(18) . . ?
C11 P1 B1 112.19(18) . . ?
C26 P2 C41 104.06(16) . . ?
C26 P2 C35 101.92(16) . . ?
C41 P2 C35 98.51(16) . . ?
P1 B1 H1A 102.1(18) . . ?
P1 B1 H1B 105.5(16) . . ?
H1A B1 H1B 119(2) . . ?
P1 B1 H1C 103.9(17) . . ?
H1A B1 H1C 111(2) . . ?
H1B B1 H1C 113(2) . . ?
C5 C1 C2 105.7(3) . . ?
C5 C1 Fe1 69.6(2) . . ?
C2 C1 Fe1 67.83(19) . . ?
C5 C1 Sn1 119.4(3) . . ?
C2 C1 Sn1 134.9(3) . . ?
Fe1 C1 Sn1 128.64(18) . . ?
C3 C2 C1 108.6(3) . . ?
C3 C2 P1 124.4(3) . . ?
C1 C2 P1 127.0(3) . . ?
C3 C2 Fe1 69.6(2) . . ?
C1 C2 Fe1 70.6(2) . . ?
P1 C2 Fe1 124.92(18) . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 Fe1 70.8(2) . . ?
C2 C3 Fe1 68.7(2) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe1 C3 H3 126.1 . . ?
C3 C4 C5 107.9(3) . . ?
C3 C4 Fe1 68.7(2) . . ?
C5 C4 Fe1 69.7(2) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 126.0 . . ?
C4 C5 C1 109.9(3) . . ?
C4 C5 Fe1 69.9(2) . . ?
C1 C5 Fe1 69.57(19) . . ?
C4 C5 H5 125.0 . . ?
C1 C5 H5 125.0 . . ?
Fe1 C5 H5 125.0 . . ?
C10 C6 C7 107.9(3) . . ?
C10 C6 Fe1 70.3(2) . . ?
C7 C6 Fe1 69.8(2) . . ?
C10 C6 H6 126.0 . . ?
C7 C6 H6 126.0 . . ?
Fe1 C6 H6 126.0 . . ?
C8 C7 C6 107.9(3) . . ?
C8 C7 Fe1 70.3(2) . . ?
C6 C7 Fe1 69.4(2) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 126.1 . . ?
C9 C8 C7 108.4(3) . . ?
C9 C8 Fe1 69.9(2) . . ?
C7 C8 Fe1 69.2(2) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 125.8 . . ?
C8 C9 C10 108.2(3) . . ?
C8 C9 Fe1 70.0(2) . . ?
C10 C9 Fe1 69.6(2) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 125.9 . . ?
C6 C10 C9 107.6(3) . . ?
C6 C10 Fe1 69.1(2) . . ?
C9 C10 Fe1 69.8(2) . . ?
C6 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
Fe1 C10 H10 126.2 . . ?
C12 C11 C16 119.6(4) . . ?
C12 C11 P1 117.5(3) . . ?
C16 C11 P1 122.8(3) . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.8(4) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C18 C17 C22 119.2(3) . . ?
C18 C17 P1 119.5(3) . . ?
C22 C17 P1 121.0(3) . . ?
C17 C18 C19 120.9(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
Sn1 C23 H23A 109.5 . . ?
Sn1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Sn1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Sn1 C24 H24A 109.5 . . ?
Sn1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Sn1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C29 C25 C26 106.2(3) . . ?
C29 C25 Fe2 69.38(19) . . ?
C26 C25 Fe2 68.76(19) . . ?
C29 C25 Sn1 121.4(3) . . ?
C26 C25 Sn1 131.6(3) . . ?
Fe2 C25 Sn1 118.92(17) . . ?
C27 C26 C25 108.4(3) . . ?
C27 C26 P2 128.4(3) . . ?
C25 C26 P2 123.2(3) . . ?
C27 C26 Fe2 69.62(19) . . ?
C25 C26 Fe2 69.52(19) . . ?
P2 C26 Fe2 124.96(19) . . ?
C28 C27 C26 107.6(3) . . ?
C28 C27 Fe2 69.9(2) . . ?
C26 C27 Fe2 69.01(19) . . ?
C28 C27 H27 126.2 . . ?
C26 C27 H27 126.2 . . ?
Fe2 C27 H27 126.2 . . ?
C29 C28 C27 108.5(3) . . ?
C29 C28 Fe2 69.5(2) . . ?
C27 C28 Fe2 69.2(2) . . ?
C29 C28 H28 125.8 . . ?
C27 C28 H28 125.8 . . ?
Fe2 C28 H28 125.8 . . ?
C28 C29 C25 109.3(3) . . ?
C28 C29 Fe2 70.1(2) . . ?
C25 C29 Fe2 69.4(2) . . ?
C28 C29 H29 125.3 . . ?
C25 C29 H29 125.3 . . ?
Fe2 C29 H29 125.3 . . ?
C31 C30 C34 108.6(4) . . ?
C31 C30 Fe2 70.3(2) . . ?
C34 C30 Fe2 69.8(2) . . ?
C31 C30 H30 125.7 . . ?
C34 C30 H30 125.7 . . ?
Fe2 C30 H30 125.7 . . ?
C30 C31 C32 108.1(4) . . ?
C30 C31 Fe2 69.6(2) . . ?
C32 C31 Fe2 69.7(2) . . ?
C30 C31 H31 125.9 . . ?
C32 C31 H31 125.9 . . ?
Fe2 C31 H31 125.9 . . ?
C31 C32 C33 107.5(4) . . ?
C31 C32 Fe2 69.8(2) . . ?
C33 C32 Fe2 69.6(2) . . ?
C31 C32 H32 126.2 . . ?
C33 C32 H32 126.2 . . ?
Fe2 C32 H32 126.2 . . ?
C34 C33 C32 108.2(4) . . ?
C34 C33 Fe2 69.5(2) . . ?
C32 C33 Fe2 69.8(2) . . ?
C34 C33 H33 125.9 . . ?
C32 C33 H33 125.9 . . ?
Fe2 C33 H33 125.9 . . ?
C30 C34 C33 107.5(4) . . ?
C30 C34 Fe2 69.7(2) . . ?
C33 C34 Fe2 69.9(2) . . ?
C30 C34 H34 126.2 . . ?
C33 C34 H34 126.2 . . ?
Fe2 C34 H34 126.2 . . ?
C36 C35 C40 118.7(3) . . ?
C36 C35 P2 124.2(3) . . ?
C40 C35 P2 117.0(3) . . ?
C35 C36 C37 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 120.1(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C35 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
C46 C41 C42 118.3(3) . . ?
C46 C41 P2 117.8(3) . . ?
C42 C41 P2 123.9(3) . . ?
C43 C42 C41 120.7(4) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 120.3(4) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 119.9(4) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C41 120.9(4) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?

_refine_diff_density_max         0.274
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.050


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexanes'
####################################################################### 
# 
# 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_AT43_a
_database_code_depnum_ccdc_archive 'CCDC 1523540'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-04-12 downloaded from the CCDC.
;

#======================================================================
# start Validation Reply Form
_vrf_PLAT987_I                   
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check 
RESPONSE: We have refined with BASF/TWIN and get very small twin 
parameters, too small to be of any consequence.  Also, one of the 
referees questioned the extremely small values we got for the BASF, and 
said that we should only report the Parsons' (Flack) value.
;
# end Validation Reply Form
#=====================================================================


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H27 B Cl Fe P Sn'
_chemical_formula_sum            'C24 H27 B Cl Fe P Sn'
_chemical_formula_weight         567.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   7.3385(2)
_cell_length_b                   16.5867(4)
_cell_length_c                   19.1137(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2326.5(1)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      69.04

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    15.291
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_T_max  0.438
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_special_details           
; 
 'crystal mounted on a Cryoloop using Paratone-N' 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15955
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.528
_diffrn_reflns_theta_max         69.530
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.900
_reflns_number_total             3813
_reflns_number_gt                3720
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.616
_reflns_Friedel_fraction_max     0.783
_reflns_Friedel_fraction_full    0.810

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

_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_cell_refinement       'APEX 2'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1378 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         3813
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0178
_refine_ls_wR_factor_ref         0.0385
_refine_ls_wR_factor_gt          0.0384
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.63295(3) 0.67557(2) 0.15896(2) 0.01833(7) Uani 1 1 d . . . . .
Fe1 Fe 0.44717(7) 0.46833(3) 0.16760(3) 0.01598(13) Uani 1 1 d . . . . .
Cl1 Cl 0.83075(14) 0.65445(5) 0.06051(5) 0.0279(2) Uani 1 1 d . . . . .
P1 P 0.40763(13) 0.57120(5) 0.32229(5) 0.0178(2) Uani 1 1 d . . . . .
B1 B 0.2800(7) 0.6647(3) 0.2883(2) 0.0247(11) Uani 1 1 d . . . . .
H1A H 0.395(5) 0.704(2) 0.2677(18) 0.037 Uiso 1 1 d . U . . .
H1B H 0.216(5) 0.690(2) 0.3378(19) 0.037 Uiso 1 1 d . U . . .
H1C H 0.174(5) 0.647(2) 0.2499(19) 0.037 Uiso 1 1 d . U . . .
C1 C 0.6297(5) 0.55482(18) 0.19732(17) 0.0168(8) Uani 1 1 d . . . . .
C2 C 0.5410(5) 0.5199(2) 0.25752(17) 0.0157(8) Uani 1 1 d . . . . .
C3 C 0.5779(5) 0.43414(19) 0.25711(18) 0.0169(8) Uani 1 1 d . . . . .
H3 H 0.5323 0.3941 0.2921 0.020 Uiso 1 1 calc R U . . .
C4 C 0.6889(5) 0.4169(2) 0.19848(18) 0.0170(8) Uani 1 1 d . . . . .
H4 H 0.7341 0.3623 0.1845 0.020 Uiso 1 1 calc R U . . .
C5 C 0.7213(5) 0.49003(19) 0.1619(2) 0.0174(8) Uani 1 1 d . . . . .
H5 H 0.7933 0.4953 0.1177 0.021 Uiso 1 1 calc R U . . .
C6 C 0.2887(5) 0.5164(2) 0.08980(19) 0.0267(10) Uani 1 1 d . . . . .
H6 H 0.3053 0.5709 0.0683 0.032 Uiso 1 1 calc R U . . .
C7 C 0.1796(5) 0.4991(2) 0.14843(19) 0.0239(9) Uani 1 1 d . . . . .
H7 H 0.1055 0.5389 0.1756 0.029 Uiso 1 1 calc R U . . .
C8 C 0.1949(5) 0.4159(2) 0.1626(2) 0.0267(9) Uani 1 1 d . . . . .
H8 H 0.1328 0.3863 0.2014 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3138(5) 0.3813(2) 0.1122(2) 0.0270(10) Uani 1 1 d . . . . .
H9 H 0.3490 0.3231 0.1088 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3720(6) 0.4446(2) 0.06655(19) 0.0269(9) Uani 1 1 d . . . . .
H10 H 0.4556 0.4390 0.0255 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2685(5) 0.4935(2) 0.36210(17) 0.0176(9) Uani 1 1 d . . . . .
C12 C 0.3430(6) 0.43792(19) 0.40914(17) 0.0189(8) Uani 1 1 d . . . . .
H12 H 0.4679 0.4417 0.4219 0.023 Uiso 1 1 calc R U . . .
C13 C 0.2358(5) 0.3776(2) 0.43710(19) 0.0206(9) Uani 1 1 d . . . . .
H13 H 0.2882 0.3389 0.4678 0.025 Uiso 1 1 calc R U . . .
C14 C 0.0520(6) 0.3731(2) 0.42065(19) 0.0245(9) Uani 1 1 d . . . . .
H14 H -0.0223 0.3322 0.4406 0.029 Uiso 1 1 calc R U . . .
C15 C -0.0215(5) 0.4284(2) 0.3751(2) 0.0269(10) Uani 1 1 d . . . . .
H15 H -0.1474 0.4258 0.3637 0.032 Uiso 1 1 calc R U . . .
C16 C 0.0865(5) 0.4882(2) 0.34540(18) 0.0219(8) Uani 1 1 d . . . . .
H16 H 0.0345 0.5256 0.3135 0.026 Uiso 1 1 calc R U . . .
C17 C 0.5612(5) 0.6046(2) 0.39103(18) 0.0178(8) Uani 1 1 d . . . . .
C18 C 0.4923(5) 0.6184(2) 0.45795(19) 0.0241(9) Uani 1 1 d . . . . .
H18 H 0.3702 0.6037 0.4684 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5995(6) 0.6531(2) 0.50923(18) 0.0253(10) Uani 1 1 d . . . . .
H19 H 0.5521 0.6608 0.5550 0.030 Uiso 1 1 calc R U . . .
C20 C 0.7773(5) 0.6767(2) 0.49362(19) 0.0246(9) Uani 1 1 d . . . . .
H20 H 0.8504 0.7018 0.5284 0.030 Uiso 1 1 calc R U . . .
C21 C 0.8468(6) 0.6634(2) 0.42753(19) 0.0245(9) Uani 1 1 d . . . . .
H21 H 0.9684 0.6787 0.4170 0.029 Uiso 1 1 calc R U . . .
C22 C 0.7396(5) 0.6276(2) 0.3763(2) 0.0194(9) Uani 1 1 d . . . . .
H22 H 0.7883 0.6187 0.3309 0.023 Uiso 1 1 calc R U . . .
C23 C 0.3964(5) 0.7280(2) 0.11158(18) 0.0264(9) Uani 1 1 d . . . . .
H23A H 0.3792 0.7829 0.1295 0.040 Uiso 1 1 calc R U . . .
H23B H 0.2891 0.6953 0.1228 0.040 Uiso 1 1 calc R U . . .
H23C H 0.4127 0.7299 0.0607 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7884(5) 0.7549(2) 0.22281(19) 0.0254(9) Uani 1 1 d . . . . .
H24A H 0.7348 0.7571 0.2697 0.038 Uiso 1 1 calc R U . . .
H24B H 0.7879 0.8090 0.2022 0.038 Uiso 1 1 calc R U . . .
H24C H 0.9140 0.7352 0.2260 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C24 2.127(4) . ?
Sn1 C1 2.133(3) . ?
Sn1 C23 2.143(3) . ?
Sn1 Cl1 2.4022(9) . ?
Fe1 C3 2.042(3) . ?
Fe1 C2 2.040(3) . ?
Fe1 C9 2.041(4) . ?
Fe1 C1 2.043(3) . ?
Fe1 C10 2.047(3) . ?
Fe1 C8 2.048(4) . ?
Fe1 C5 2.047(3) . ?
Fe1 C6 2.049(4) . ?
Fe1 C4 2.055(4) . ?
Fe1 C7 2.062(4) . ?
P1 C2 1.793(3) . ?
P1 C11 1.812(4) . ?
P1 C17 1.818(4) . ?
P1 B1 1.925(4) . ?
B1 H1A 1.13(4) . ?
B1 H1B 1.13(4) . ?
B1 H1C 1.11(4) . ?
C1 C5 1.438(4) . ?
C1 C2 1.443(4) . ?
C2 C3 1.449(4) . ?
C3 C4 1.415(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.421(4) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.407(5) . ?
C6 C10 1.410(5) . ?
C6 H6 1.0000 . ?
C7 C8 1.412(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.421(5) . ?
C8 H8 1.0000 . ?
C9 C10 1.431(5) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C16 1.375(5) . ?
C11 C12 1.399(5) . ?
C12 C13 1.381(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.393(5) . ?
C17 C18 1.394(5) . ?
C18 C19 1.382(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Sn1 C1 112.94(13) . . ?
C24 Sn1 C23 115.20(14) . . ?
C1 Sn1 C23 121.17(14) . . ?
C24 Sn1 Cl1 102.46(11) . . ?
C1 Sn1 Cl1 98.00(10) . . ?
C23 Sn1 Cl1 102.58(10) . . ?
C3 Fe1 C2 41.57(12) . . ?
C3 Fe1 C9 117.63(14) . . ?
C2 Fe1 C9 153.65(15) . . ?
C3 Fe1 C1 69.76(13) . . ?
C2 Fe1 C1 41.40(13) . . ?
C9 Fe1 C1 162.83(15) . . ?
C3 Fe1 C10 149.77(15) . . ?
C2 Fe1 C10 165.18(14) . . ?
C9 Fe1 C10 40.97(14) . . ?
C1 Fe1 C10 125.03(14) . . ?
C3 Fe1 C8 110.26(15) . . ?
C2 Fe1 C8 121.53(16) . . ?
C9 Fe1 C8 40.67(15) . . ?
C1 Fe1 C8 154.68(15) . . ?
C10 Fe1 C8 68.30(17) . . ?
C3 Fe1 C5 68.40(15) . . ?
C2 Fe1 C5 68.88(15) . . ?
C9 Fe1 C5 124.61(15) . . ?
C1 Fe1 C5 41.16(13) . . ?
C10 Fe1 C5 104.37(17) . . ?
C8 Fe1 C5 163.92(14) . . ?
C3 Fe1 C6 169.33(15) . . ?
C2 Fe1 C6 129.76(15) . . ?
C9 Fe1 C6 68.08(15) . . ?
C1 Fe1 C6 107.47(14) . . ?
C10 Fe1 C6 40.28(14) . . ?
C8 Fe1 C6 67.57(15) . . ?
C5 Fe1 C6 116.76(15) . . ?
C3 Fe1 C4 40.40(13) . . ?
C2 Fe1 C4 68.96(13) . . ?
C9 Fe1 C4 105.60(15) . . ?
C1 Fe1 C4 69.28(14) . . ?
C10 Fe1 C4 115.08(15) . . ?
C8 Fe1 C4 128.12(14) . . ?
C5 Fe1 C4 40.55(13) . . ?
C6 Fe1 C4 149.30(15) . . ?
C3 Fe1 C7 131.70(15) . . ?
C2 Fe1 C7 111.54(15) . . ?
C9 Fe1 C7 68.06(15) . . ?
C1 Fe1 C7 119.98(15) . . ?
C10 Fe1 C7 67.86(16) . . ?
C8 Fe1 C7 40.18(13) . . ?
C5 Fe1 C7 152.01(14) . . ?
C6 Fe1 C7 40.02(14) . . ?
C4 Fe1 C7 167.42(14) . . ?
C2 P1 C11 105.08(16) . . ?
C2 P1 C17 107.80(17) . . ?
C11 P1 C17 105.24(16) . . ?
C2 P1 B1 114.51(18) . . ?
C11 P1 B1 116.2(2) . . ?
C17 P1 B1 107.44(19) . . ?
P1 B1 H1A 102.4(18) . . ?
P1 B1 H1B 102.3(18) . . ?
H1A B1 H1B 113(2) . . ?
P1 B1 H1C 110.5(19) . . ?
H1A B1 H1C 116(2) . . ?
H1B B1 H1C 111(3) . . ?
C5 C1 C2 106.7(3) . . ?
C5 C1 Fe1 69.56(19) . . ?
C2 C1 Fe1 69.17(19) . . ?
C5 C1 Sn1 122.3(2) . . ?
C2 C1 Sn1 131.0(2) . . ?
Fe1 C1 Sn1 124.83(17) . . ?
C3 C2 C1 107.8(3) . . ?
C3 C2 P1 124.9(3) . . ?
C1 C2 P1 127.3(2) . . ?
C3 C2 Fe1 69.30(19) . . ?
C1 C2 Fe1 69.43(19) . . ?
P1 C2 Fe1 126.63(19) . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 Fe1 70.3(2) . . ?
C2 C3 Fe1 69.13(19) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 125.9 . . ?
C3 C4 C5 108.3(3) . . ?
C3 C4 Fe1 69.3(2) . . ?
C5 C4 Fe1 69.4(2) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 125.9 . . ?
C4 C5 C1 109.1(3) . . ?
C4 C5 Fe1 70.0(2) . . ?
C1 C5 Fe1 69.3(2) . . ?
C4 C5 H5 125.4 . . ?
C1 C5 H5 125.4 . . ?
Fe1 C5 H5 125.4 . . ?
C7 C6 C10 109.0(3) . . ?
C7 C6 Fe1 70.5(2) . . ?
C10 C6 Fe1 69.8(2) . . ?
C7 C6 H6 125.5 . . ?
C10 C6 H6 125.5 . . ?
Fe1 C6 H6 125.5 . . ?
C6 C7 C8 107.9(3) . . ?
C6 C7 Fe1 69.5(2) . . ?
C8 C7 Fe1 69.4(2) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
Fe1 C7 H7 126.1 . . ?
C7 C8 C9 108.3(4) . . ?
C7 C8 Fe1 70.5(2) . . ?
C9 C8 Fe1 69.4(2) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 125.8 . . ?
C8 C9 C10 107.4(3) . . ?
C8 C9 Fe1 69.9(2) . . ?
C10 C9 Fe1 69.7(2) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 H9 126.3 . . ?
Fe1 C9 H9 126.3 . . ?
C6 C10 C9 107.4(4) . . ?
C6 C10 Fe1 70.0(2) . . ?
C9 C10 Fe1 69.3(2) . . ?
C6 C10 H10 126.3 . . ?
C9 C10 H10 126.3 . . ?
Fe1 C10 H10 126.3 . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 P1 119.7(3) . . ?
C12 C11 P1 121.2(3) . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C11 C16 C15 120.3(4) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C17 C18 118.8(4) . . ?
C22 C17 P1 121.3(3) . . ?
C18 C17 P1 119.2(3) . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C17 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
Sn1 C23 H23A 109.5 . . ?
Sn1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Sn1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Sn1 C24 H24A 109.5 . . ?
Sn1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Sn1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.498
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.054

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

data_012915RAL_AT34_100K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1523541'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-04-12 downloaded from the CCDC.
;

#======================================================================
# start Validation Reply Form
_vrf_PLAT987_I                   
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check 
RESPONSE: We have refined with BASF/TWIN and get very small twin 
parameters, too small to be of any consequence.  Also, one of the 
referees questioned the extremely small values we got for the BASF, and 
said that we should only report the Parsons' (Flack) value.
;
# end Validation Reply Form
#=====================================================================

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H30 B Fe P Sn'
_chemical_formula_sum            'C25 H30 B Fe P Sn'
_chemical_formula_weight         546.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   7.4543(2)
_cell_length_b                   16.4141(4)
_cell_length_c                   19.3128(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2363.0(1)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      70.25

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.175
_exptl_absorpt_coefficient_mu    14.014
_shelx_estimated_absorpt_T_min   0.076
_shelx_estimated_absorpt_T_max   0.193
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.039
_exptl_absorpt_correction_T_max  0.187
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_special_details           
; 
 'crystal mounted on a Cryoloop using Paratone-N' 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21972
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.534
_diffrn_reflns_theta_max         70.508
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             4183
_reflns_number_gt                4110
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.670
_reflns_Friedel_fraction_max     0.871
_reflns_Friedel_fraction_full    0.907

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

_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_cell_refinement       'APEX 2'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0090P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1614 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         4183
_refine_ls_number_parameters     274
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0162
_refine_ls_wR_factor_ref         0.0402
_refine_ls_wR_factor_gt          0.0400
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.65383(3) 0.66500(2) 0.15107(2) 0.01747(6) Uani 1 1 d . . . . .
Fe1 Fe 0.44519(6) 0.45879(3) 0.16582(2) 0.01562(11) Uani 1 1 d . . . . .
P1 P 0.39201(11) 0.56791(5) 0.31609(4) 0.01745(17) Uani 1 1 d . . . . .
B1 B 0.2567(6) 0.6600(3) 0.2834(2) 0.0251(8) Uani 1 1 d D . . . .
H1A H 0.374(3) 0.7044(16) 0.2653(17) 0.038 Uiso 1 1 d D U . . .
H1B H 0.191(4) 0.687(2) 0.3348(9) 0.038 Uiso 1 1 d D U . . .
H1C H 0.155(3) 0.635(2) 0.2409(12) 0.038 Uiso 1 1 d D U . . .
C1 C 0.6269(4) 0.54628(17) 0.19580(15) 0.0162(6) Uani 1 1 d . . . . .
C2 C 0.5285(4) 0.51378(19) 0.25518(15) 0.0169(6) Uani 1 1 d . . . . .
C3 C 0.5602(4) 0.42668(19) 0.25817(15) 0.0172(7) Uani 1 1 d . . . . .
H3 H 0.5086 0.3882 0.2930 0.021 Uiso 1 1 calc R U . . .
C4 C 0.6767(4) 0.40552(19) 0.20254(15) 0.0180(6) Uani 1 1 d . . . . .
H4 H 0.7208 0.3496 0.1912 0.022 Uiso 1 1 calc R U . . .
C5 C 0.7167(4) 0.47794(19) 0.16547(15) 0.0181(7) Uani 1 1 d . . . . .
H5 H 0.7927 0.4805 0.1229 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2911(4) 0.5087(2) 0.08875(16) 0.0241(8) Uani 1 1 d . . . . .
H6 H 0.3049 0.5647 0.0690 0.029 Uiso 1 1 calc R U . . .
C7 C 0.1815(4) 0.4871(2) 0.14578(17) 0.0229(7) Uani 1 1 d . . . . .
H7 H 0.1049 0.5251 0.1733 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2007(4) 0.4019(2) 0.15744(19) 0.0272(8) Uani 1 1 d . . . . .
H8 H 0.1395 0.3694 0.1944 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3229(5) 0.3715(2) 0.10756(18) 0.0296(8) Uani 1 1 d . . . . .
H9 H 0.3626 0.3136 0.1030 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3786(5) 0.4375(2) 0.06477(16) 0.0277(8) Uani 1 1 d . . . . .
H10 H 0.4639 0.4342 0.0249 0.033 Uiso 1 1 calc R U . . .
C11 C 0.2555(4) 0.48916(18) 0.35692(16) 0.0182(6) Uani 1 1 d . . . . .
C12 C 0.3275(5) 0.43699(18) 0.40686(15) 0.0203(7) Uani 1 1 d . . . . .
H12 H 0.4489 0.4431 0.4210 0.024 Uiso 1 1 calc R U . . .
C13 C 0.2220(5) 0.3764(2) 0.43571(16) 0.0217(7) Uani 1 1 d . . . . .
H13 H 0.2719 0.3402 0.4689 0.026 Uiso 1 1 calc R U . . .
C14 C 0.0430(5) 0.3683(2) 0.41622(17) 0.0246(8) Uani 1 1 d . . . . .
H14 H -0.0297 0.3272 0.4366 0.030 Uiso 1 1 calc R U . . .
C15 C -0.0280(5) 0.4201(2) 0.36734(17) 0.0271(8) Uani 1 1 d . . . . .
H15 H -0.1503 0.4147 0.3542 0.032 Uiso 1 1 calc R U . . .
C16 C 0.0774(4) 0.4804(2) 0.33693(16) 0.0230(7) Uani 1 1 d . . . . .
H16 H 0.0278 0.5153 0.3027 0.028 Uiso 1 1 calc R U . . .
C17 C 0.5408(4) 0.60305(19) 0.38476(16) 0.0187(7) Uani 1 1 d . . . . .
C18 C 0.7215(4) 0.61762(19) 0.37349(17) 0.0205(7) Uani 1 1 d . . . . .
H18 H 0.7733 0.6041 0.3300 0.025 Uiso 1 1 calc R U . . .
C19 C 0.8277(5) 0.6517(2) 0.42473(16) 0.0248(7) Uani 1 1 d . . . . .
H19 H 0.9511 0.6619 0.4162 0.030 Uiso 1 1 calc R U . . .
C20 C 0.7536(5) 0.6708(2) 0.48872(16) 0.0238(7) Uani 1 1 d . . . . .
H20 H 0.8262 0.6939 0.5241 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5732(5) 0.6561(2) 0.50074(16) 0.0266(8) Uani 1 1 d . . . . .
H21 H 0.5228 0.6687 0.5446 0.032 Uiso 1 1 calc R U . . .
C22 C 0.4654(5) 0.6230(2) 0.44930(16) 0.0246(7) Uani 1 1 d . . . . .
H22 H 0.3414 0.6139 0.4576 0.029 Uiso 1 1 calc R U . . .
C23 C 0.8295(5) 0.6418(2) 0.06468(16) 0.0284(8) Uani 1 1 d . . . . .
H23A H 0.8386 0.6909 0.0361 0.043 Uiso 1 1 calc R U . . .
H23B H 0.7810 0.5970 0.0368 0.043 Uiso 1 1 calc R U . . .
H23C H 0.9488 0.6269 0.0819 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4132(5) 0.7205(2) 0.11135(17) 0.0245(7) Uani 1 1 d . . . . .
H24A H 0.3081 0.6935 0.1314 0.037 Uiso 1 1 calc R U . . .
H24B H 0.4103 0.7150 0.0608 0.037 Uiso 1 1 calc R U . . .
H24C H 0.4116 0.7784 0.1237 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7766(5) 0.7458(2) 0.22376(16) 0.0232(7) Uani 1 1 d . . . . .
H25A H 0.7005 0.7504 0.2650 0.035 Uiso 1 1 calc R U . . .
H25B H 0.7912 0.7997 0.2026 0.035 Uiso 1 1 calc R U . . .
H25C H 0.8944 0.7244 0.2371 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C25 2.137(3) . ?
Sn1 C1 2.141(3) . ?
Sn1 C24 2.154(3) . ?
Sn1 C23 2.155(3) . ?
Fe1 C9 2.037(3) . ?
Fe1 C10 2.044(3) . ?
Fe1 C2 2.044(3) . ?
Fe1 C3 2.048(3) . ?
Fe1 C5 2.048(3) . ?
Fe1 C6 2.051(3) . ?
Fe1 C8 2.054(3) . ?
Fe1 C7 2.057(3) . ?
Fe1 C1 2.057(3) . ?
Fe1 C4 2.060(3) . ?
P1 C2 1.791(3) . ?
P1 C17 1.823(3) . ?
P1 C11 1.824(3) . ?
P1 B1 1.924(4) . ?
B1 H1A 1.1900(14) . ?
B1 H1B 1.1899(14) . ?
B1 H1C 1.1900(14) . ?
C1 C5 1.432(4) . ?
C1 C2 1.462(4) . ?
C2 C3 1.450(4) . ?
C3 C4 1.424(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.419(4) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C10 1.416(5) . ?
C6 C7 1.417(4) . ?
C6 H6 1.0000 . ?
C7 C8 1.423(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.416(5) . ?
C8 H8 1.0000 . ?
C9 C10 1.424(5) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C16 1.390(4) . ?
C11 C12 1.397(4) . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.386(4) . ?
C17 C22 1.406(4) . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 Sn1 C1 109.88(12) . . ?
C25 Sn1 C24 109.13(13) . . ?
C1 Sn1 C24 116.80(13) . . ?
C25 Sn1 C23 110.98(14) . . ?
C1 Sn1 C23 102.04(12) . . ?
C24 Sn1 C23 107.78(13) . . ?
C9 Fe1 C10 40.86(14) . . ?
C9 Fe1 C2 155.91(14) . . ?
C10 Fe1 C2 162.82(14) . . ?
C9 Fe1 C3 119.18(13) . . ?
C10 Fe1 C3 152.79(14) . . ?
C2 Fe1 C3 41.51(12) . . ?
C9 Fe1 C5 123.26(14) . . ?
C10 Fe1 C5 105.24(13) . . ?
C2 Fe1 C5 68.57(12) . . ?
C3 Fe1 C5 68.21(12) . . ?
C9 Fe1 C6 68.24(13) . . ?
C10 Fe1 C6 40.47(14) . . ?
C2 Fe1 C6 127.34(14) . . ?
C3 Fe1 C6 165.78(13) . . ?
C5 Fe1 C6 119.32(13) . . ?
C9 Fe1 C8 40.50(14) . . ?
C10 Fe1 C8 68.39(14) . . ?
C2 Fe1 C8 122.47(14) . . ?
C3 Fe1 C8 108.84(13) . . ?
C5 Fe1 C8 161.12(13) . . ?
C6 Fe1 C8 68.13(13) . . ?
C9 Fe1 C7 68.09(13) . . ?
C10 Fe1 C7 68.09(14) . . ?
C2 Fe1 C7 110.47(13) . . ?
C3 Fe1 C7 128.47(13) . . ?
C5 Fe1 C7 155.41(13) . . ?
C6 Fe1 C7 40.35(13) . . ?
C8 Fe1 C7 40.51(13) . . ?
C9 Fe1 C1 160.24(14) . . ?
C10 Fe1 C1 123.22(13) . . ?
C2 Fe1 C1 41.76(12) . . ?
C3 Fe1 C1 70.06(12) . . ?
C5 Fe1 C1 40.82(12) . . ?
C6 Fe1 C1 107.11(12) . . ?
C8 Fe1 C1 157.46(14) . . ?
C7 Fe1 C1 121.65(13) . . ?
C9 Fe1 C4 105.46(13) . . ?
C10 Fe1 C4 117.35(13) . . ?
C2 Fe1 C4 69.04(12) . . ?
C3 Fe1 C4 40.58(12) . . ?
C5 Fe1 C4 40.42(12) . . ?
C6 Fe1 C4 152.67(13) . . ?
C8 Fe1 C4 125.25(13) . . ?
C7 Fe1 C4 163.96(13) . . ?
C1 Fe1 C4 69.39(12) . . ?
C2 P1 C17 106.81(15) . . ?
C2 P1 C11 104.44(14) . . ?
C17 P1 C11 104.43(14) . . ?
C2 P1 B1 118.18(15) . . ?
C17 P1 B1 108.00(16) . . ?
C11 P1 B1 113.96(16) . . ?
P1 B1 H1A 101.1(16) . . ?
P1 B1 H1B 103.4(16) . . ?
H1A B1 H1B 109(2) . . ?
P1 B1 H1C 107.0(17) . . ?
H1A B1 H1C 118(2) . . ?
H1B B1 H1C 116(2) . . ?
C5 C1 C2 105.6(3) . . ?
C5 C1 Fe1 69.26(17) . . ?
C2 C1 Fe1 68.65(17) . . ?
C5 C1 Sn1 120.3(2) . . ?
C2 C1 Sn1 134.1(2) . . ?
Fe1 C1 Sn1 125.71(14) . . ?
C3 C2 C1 108.0(3) . . ?
C3 C2 P1 123.7(2) . . ?
C1 C2 P1 128.2(2) . . ?
C3 C2 Fe1 69.37(17) . . ?
C1 C2 Fe1 69.59(16) . . ?
P1 C2 Fe1 126.92(17) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 Fe1 70.18(17) . . ?
C2 C3 Fe1 69.12(17) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.0 . . ?
C5 C4 C3 107.7(3) . . ?
C5 C4 Fe1 69.34(17) . . ?
C3 C4 Fe1 69.24(17) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Fe1 C4 H4 126.1 . . ?
C4 C5 C1 110.6(3) . . ?
C4 C5 Fe1 70.24(18) . . ?
C1 C5 Fe1 69.92(17) . . ?
C4 C5 H5 124.7 . . ?
C1 C5 H5 124.7 . . ?
Fe1 C5 H5 124.7 . . ?
C10 C6 C7 108.3(3) . . ?
C10 C6 Fe1 69.50(19) . . ?
C7 C6 Fe1 70.04(18) . . ?
C10 C6 H6 125.9 . . ?
C7 C6 H6 125.9 . . ?
Fe1 C6 H6 125.9 . . ?
C6 C7 C8 108.1(3) . . ?
C6 C7 Fe1 69.61(18) . . ?
C8 C7 Fe1 69.67(18) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 107.6(3) . . ?
C9 C8 Fe1 69.07(18) . . ?
C7 C8 Fe1 69.82(18) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
Fe1 C8 H8 126.2 . . ?
C8 C9 C10 108.4(3) . . ?
C8 C9 Fe1 70.42(18) . . ?
C10 C9 Fe1 69.83(18) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 125.8 . . ?
C6 C10 C9 107.6(3) . . ?
C6 C10 Fe1 70.04(18) . . ?
C9 C10 Fe1 69.31(18) . . ?
C6 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
Fe1 C10 H10 126.2 . . ?
C16 C11 C12 119.7(3) . . ?
C16 C11 P1 119.1(2) . . ?
C12 C11 P1 121.2(3) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 119.7(3) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C22 119.2(3) . . ?
C18 C17 P1 122.1(2) . . ?
C22 C17 P1 118.4(3) . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
Sn1 C23 H23A 109.5 . . ?
Sn1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Sn1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Sn1 C24 H24A 109.5 . . ?
Sn1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Sn1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Sn1 C25 H25A 109.5 . . ?
Sn1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Sn1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.057


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexanes'
####################################################################### 
# 
# 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_AT79_100K_a
_database_code_depnum_ccdc_archive 'CCDC 1523542'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H21 B Cl Fe Hg P'
_chemical_formula_sum            'C22 H21 B Cl Fe Hg P'
_chemical_formula_weight         619.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   15.7369(8)
_cell_length_b                   15.0095(7)
_cell_length_c                   17.5758(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4151.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9289
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      68.17

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    20.610
_shelx_estimated_absorpt_T_min   0.076
_shelx_estimated_absorpt_T_max   0.210
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_T_max  0.278
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_special_details           
; 
 'crystal mounted on a Cryoloop using Paratone-N' 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36723
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.786
_diffrn_reflns_theta_max         68.653
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             3696
_reflns_number_gt                3328
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_cell_refinement       'APEX 2'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+4.4542P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3696
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.97297(2) 0.63967(2) 0.48622(2) 0.01605(8) Uani 1 1 d . . . . .
Fe1 Fe 0.76161(4) 0.71551(4) 0.54693(4) 0.01583(14) Uani 1 1 d . . . . .
P1 P 0.83853(6) 0.79871(6) 0.37885(6) 0.0138(2) Uani 1 1 d . . . . .
Cl1 Cl 1.07835(6) 0.54621(6) 0.43865(6) 0.0227(2) Uani 1 1 d . . . . .
C9 C 0.6393(3) 0.6982(3) 0.5833(2) 0.0233(9) Uani 1 1 d . . . . .
H9 H 0.6049 0.7430 0.6120 0.028 Uiso 1 1 calc R U . . .
C13 C 0.9284(3) 1.0225(3) 0.2726(3) 0.0260(10) Uani 1 1 d . . . . .
H13 H 0.9170 1.0549 0.2273 0.031 Uiso 1 1 calc R U . . .
C2 C 0.8386(2) 0.7916(2) 0.4800(2) 0.0142(8) Uani 1 1 d . . . . .
C16 C 0.9605(2) 0.9287(3) 0.4056(2) 0.0202(9) Uani 1 1 d . . . . .
H16 H 0.9713 0.8969 0.4514 0.024 Uiso 1 1 calc R U . . .
C5 C 0.8705(2) 0.7512(3) 0.6036(2) 0.0193(8) Uani 1 1 d . . . . .
H5 H 0.8950 0.7194 0.6485 0.023 Uiso 1 1 calc R U . . .
C1 C 0.8887(2) 0.7317(2) 0.5259(2) 0.0157(8) Uani 1 1 d . . . . .
C8 C 0.6433(3) 0.6904(3) 0.5024(3) 0.0239(9) Uani 1 1 d . . . . .
H8 H 0.6123 0.7281 0.4647 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9937(3) 1.0493(3) 0.3209(3) 0.0250(9) Uani 1 1 d . . . . .
H14 H 1.0270 1.1000 0.3083 0.030 Uiso 1 1 calc R U . . .
C15 C 1.0103(3) 1.0026(3) 0.3870(3) 0.0248(9) Uani 1 1 d . . . . .
H15 H 1.0553 1.0206 0.4195 0.030 Uiso 1 1 calc R U . . .
C17 C 0.7301(3) 0.8188(3) 0.3480(2) 0.0181(8) Uani 1 1 d . . . . .
C22 C 0.6868(3) 0.7509(3) 0.3106(2) 0.0218(9) Uani 1 1 d . . . . .
H22 H 0.7138 0.6952 0.3019 0.026 Uiso 1 1 calc R U . . .
C21 C 0.6034(3) 0.7649(3) 0.2857(3) 0.0257(10) Uani 1 1 d . . . . .
H21 H 0.5734 0.7185 0.2606 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8104(3) 0.8218(3) 0.6070(2) 0.0215(9) Uani 1 1 d . . . . .
H4 H 0.7857 0.8482 0.6543 0.026 Uiso 1 1 calc R U . . .
C10 C 0.6921(3) 0.6326(3) 0.6159(3) 0.0286(11) Uani 1 1 d . . . . .
H10 H 0.7015 0.6224 0.6715 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6904(2) 0.9008(3) 0.3605(2) 0.0192(8) Uani 1 1 d . . . . .
H18 H 0.7200 0.9472 0.3861 0.023 Uiso 1 1 calc R U . . .
C12 C 0.8800(3) 0.9484(3) 0.2909(2) 0.0207(9) Uani 1 1 d . . . . .
H12 H 0.8360 0.9294 0.2576 0.025 Uiso 1 1 calc R U . . .
C19 C 0.6083(3) 0.9145(3) 0.3358(2) 0.0242(9) Uani 1 1 d . . . . .
H19 H 0.5811 0.9700 0.3446 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7000(3) 0.6189(3) 0.4853(3) 0.0313(11) Uani 1 1 d . . . . .
H7 H 0.7159 0.5973 0.4334 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7292(3) 0.5838(3) 0.5558(3) 0.0353(12) Uani 1 1 d . . . . .
H6 H 0.7701 0.5332 0.5618 0.042 Uiso 1 1 calc R U . . .
B1 B 0.8909(3) 0.6970(3) 0.3303(3) 0.0190(10) Uani 1 1 d . . . . .
H1A H 0.886(3) 0.707(3) 0.274(3) 0.034(14) Uiso 1 1 d . . . . .
H1B H 0.857(3) 0.634(3) 0.356(3) 0.028(13) Uiso 1 1 d . . . . .
H1C H 0.962(3) 0.703(3) 0.348(3) 0.028(13) Uiso 1 1 d . . . . .
C11 C 0.8955(2) 0.9017(2) 0.3577(2) 0.0160(8) Uani 1 1 d . . . . .
C3 C 0.7901(2) 0.8465(2) 0.5316(3) 0.0168(8) Uani 1 1 d . . . . .
H3 H 0.7490 0.8941 0.5164 0.020 Uiso 1 1 calc R U . . .
C20 C 0.5650(3) 0.8461(3) 0.2976(3) 0.0281(10) Uani 1 1 d . . . . .
H20 H 0.5088 0.8559 0.2799 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 C1 2.038(4) . ?
Hg1 Cl1 2.3274(9) . ?
Fe1 C3 2.034(4) . ?
Fe1 C2 2.038(4) . ?
Fe1 C9 2.044(4) . ?
Fe1 C6 2.048(4) . ?
Fe1 C1 2.048(4) . ?
Fe1 C10 2.053(4) . ?
Fe1 C7 2.053(5) . ?
Fe1 C5 2.053(4) . ?
Fe1 C8 2.054(4) . ?
Fe1 C4 2.062(4) . ?
P1 C2 1.781(4) . ?
P1 C17 1.815(4) . ?
P1 C11 1.826(4) . ?
P1 B1 1.933(5) . ?
C9 C10 1.411(6) . ?
C9 C8 1.427(6) . ?
C9 H9 1.0000 . ?
C13 C12 1.386(6) . ?
C13 C14 1.393(7) . ?
C13 H13 0.9500 . ?
C2 C1 1.442(5) . ?
C2 C3 1.444(5) . ?
C16 C11 1.386(6) . ?
C16 C15 1.396(6) . ?
C16 H16 0.9500 . ?
C5 C4 1.421(6) . ?
C5 C1 1.426(6) . ?
C5 H5 1.0000 . ?
C8 C7 1.427(7) . ?
C8 H8 1.0000 . ?
C14 C15 1.382(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C22 1.391(6) . ?
C17 C18 1.398(6) . ?
C22 C21 1.400(6) . ?
C22 H22 0.9500 . ?
C21 C20 1.375(6) . ?
C21 H21 0.9500 . ?
C4 C3 1.413(6) . ?
C4 H4 1.0000 . ?
C10 C6 1.412(7) . ?
C10 H10 1.0000 . ?
C18 C19 1.378(6) . ?
C18 H18 0.9500 . ?
C12 C11 1.388(6) . ?
C12 H12 0.9500 . ?
C19 C20 1.403(6) . ?
C19 H19 0.9500 . ?
C7 C6 1.423(8) . ?
C7 H7 1.0000 . ?
C6 H6 1.0000 . ?
B1 H1A 1.00(5) . ?
B1 H1B 1.18(5) . ?
B1 H1C 1.16(5) . ?
C3 H3 1.0000 . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Hg1 Cl1 174.34(11) . . ?
C3 Fe1 C2 41.52(16) . . ?
C3 Fe1 C9 111.80(17) . . ?
C2 Fe1 C9 144.19(16) . . ?
C3 Fe1 C6 176.4(2) . . ?
C2 Fe1 C6 137.11(18) . . ?
C9 Fe1 C6 67.63(18) . . ?
C3 Fe1 C1 69.29(15) . . ?
C2 Fe1 C1 41.32(15) . . ?
C9 Fe1 C1 172.16(17) . . ?
C6 Fe1 C1 111.80(17) . . ?
C3 Fe1 C10 141.40(18) . . ?
C2 Fe1 C10 175.52(17) . . ?
C9 Fe1 C10 40.27(17) . . ?
C6 Fe1 C10 40.3(2) . . ?
C1 Fe1 C10 134.33(17) . . ?
C3 Fe1 C7 135.8(2) . . ?
C2 Fe1 C7 111.82(18) . . ?
C9 Fe1 C7 68.32(18) . . ?
C6 Fe1 C7 40.6(2) . . ?
C1 Fe1 C7 116.72(17) . . ?
C10 Fe1 C7 68.4(2) . . ?
C3 Fe1 C5 68.17(16) . . ?
C2 Fe1 C5 68.75(16) . . ?
C9 Fe1 C5 131.85(17) . . ?
C6 Fe1 C5 115.02(19) . . ?
C1 Fe1 C5 40.70(15) . . ?
C10 Fe1 C5 108.45(18) . . ?
C7 Fe1 C5 146.57(19) . . ?
C3 Fe1 C8 109.07(18) . . ?
C2 Fe1 C8 114.96(17) . . ?
C9 Fe1 C8 40.75(17) . . ?
C6 Fe1 C8 68.04(19) . . ?
C1 Fe1 C8 146.92(17) . . ?
C10 Fe1 C8 68.32(18) . . ?
C7 Fe1 C8 40.66(19) . . ?
C5 Fe1 C8 171.48(17) . . ?
C3 Fe1 C4 40.35(17) . . ?
C2 Fe1 C4 68.94(16) . . ?
C9 Fe1 C4 106.79(17) . . ?
C6 Fe1 C4 143.2(2) . . ?
C1 Fe1 C4 68.72(16) . . ?
C10 Fe1 C4 111.42(19) . . ?
C7 Fe1 C4 173.02(19) . . ?
C5 Fe1 C4 40.41(16) . . ?
C8 Fe1 C4 132.43(18) . . ?
C2 P1 C17 107.98(19) . . ?
C2 P1 C11 104.72(18) . . ?
C17 P1 C11 105.09(18) . . ?
C2 P1 B1 113.12(19) . . ?
C17 P1 B1 113.6(2) . . ?
C11 P1 B1 111.65(19) . . ?
C10 C9 C8 108.7(4) . . ?
C10 C9 Fe1 70.2(2) . . ?
C8 C9 Fe1 70.0(2) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
Fe1 C9 H9 125.6 . . ?
C12 C13 C14 119.7(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C1 C2 C3 107.1(3) . . ?
C1 C2 P1 126.6(3) . . ?
C3 C2 P1 126.3(3) . . ?
C1 C2 Fe1 69.7(2) . . ?
C3 C2 Fe1 69.1(2) . . ?
P1 C2 Fe1 127.5(2) . . ?
C11 C16 C15 120.2(4) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C4 C5 C1 109.1(4) . . ?
C4 C5 Fe1 70.1(2) . . ?
C1 C5 Fe1 69.5(2) . . ?
C4 C5 H5 125.4 . . ?
C1 C5 H5 125.4 . . ?
Fe1 C5 H5 125.4 . . ?
C5 C1 C2 107.3(3) . . ?
C5 C1 Hg1 126.7(3) . . ?
C2 C1 Hg1 125.9(3) . . ?
C5 C1 Fe1 69.8(2) . . ?
C2 C1 Fe1 69.0(2) . . ?
Hg1 C1 Fe1 128.07(19) . . ?
C9 C8 C7 107.5(4) . . ?
C9 C8 Fe1 69.3(2) . . ?
C7 C8 Fe1 69.7(3) . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
Fe1 C8 H8 126.3 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.7(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C22 C17 C18 120.0(4) . . ?
C22 C17 P1 118.7(3) . . ?
C18 C17 P1 121.3(3) . . ?
C17 C22 C21 119.8(4) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C3 C4 C5 107.9(4) . . ?
C3 C4 Fe1 68.8(2) . . ?
C5 C4 Fe1 69.5(2) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe1 C4 H4 126.1 . . ?
C9 C10 C6 107.6(4) . . ?
C9 C10 Fe1 69.5(2) . . ?
C6 C10 Fe1 69.7(3) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe1 C10 H10 126.2 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C6 C7 C8 107.2(4) . . ?
C6 C7 Fe1 69.5(3) . . ?
C8 C7 Fe1 69.7(3) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 H7 126.4 . . ?
Fe1 C7 H7 126.4 . . ?
C10 C6 C7 109.0(4) . . ?
C10 C6 Fe1 70.1(2) . . ?
C7 C6 Fe1 69.9(3) . . ?
C10 C6 H6 125.5 . . ?
C7 C6 H6 125.5 . . ?
Fe1 C6 H6 125.5 . . ?
P1 B1 H1A 106(3) . . ?
P1 B1 H1B 106(2) . . ?
H1A B1 H1B 117(4) . . ?
P1 B1 H1C 104(2) . . ?
H1A B1 H1C 109(4) . . ?
H1B B1 H1C 113(3) . . ?
C16 C11 C12 119.8(4) . . ?
C16 C11 P1 119.1(3) . . ?
C12 C11 P1 120.9(3) . . ?
C4 C3 C2 108.6(3) . . ?
C4 C3 Fe1 70.9(2) . . ?
C2 C3 Fe1 69.4(2) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 125.7 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?

_refine_diff_density_max         0.828
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.143


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, hexanes'
