# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ks552
_database_code_depnum_ccdc_archive 'CCDC 1967587'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-02 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         'C24 H22 B Fe P'
_chemical_formula_sum            'C24 H22 B Fe P'
_chemical_formula_weight         408.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2433(4)
_cell_length_b                   17.5048(4)
_cell_length_c                   17.4940(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.0560(10)
_cell_angle_gamma                90
_cell_volume                     3966.03(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.52
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    0.845
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.80

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_reflns_number            69319
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.763
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9138
_reflns_number_gt                7784
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_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       'Bruker Instrument Service v2015.5.1.2'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc.)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+1.7115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9138
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Fe1 Fe 0.80478(2) 0.41473(2) 0.85663(2) 0.02042(6) Uani 1 1 d . . . . .
P1 P 0.72067(3) 0.60127(2) 0.85736(2) 0.01653(8) Uani 1 1 d . . . . .
B1 B 0.83889(13) 0.63775(10) 0.93070(10) 0.0255(3) Uani 1 1 d . . . . .
H1B H 0.9051 0.6247 0.9076 0.031 Uiso 1 1 d R U . . .
H2B H 0.8322 0.6050 0.9865 0.031 Uiso 1 1 d R U . . .
H3B H 0.8260 0.7009 0.9334 0.031 Uiso 1 1 d R U . . .
C1 C 0.90574(12) 0.40928(9) 0.78276(10) 0.0281(3) Uani 1 1 d . . . . .
C2 C 0.89631(12) 0.33637(9) 0.81709(10) 0.0294(3) Uani 1 1 d . . . . .
H2 H 0.8732 0.2907 0.7897 0.035 Uiso 1 1 calc R U . . .
C3 C 0.92751(13) 0.34419(10) 0.89936(10) 0.0339(4) Uani 1 1 d . . . . .
H3 H 0.9294 0.3044 0.9366 0.041 Uiso 1 1 calc R U . . .
C4 C 0.95541(12) 0.42160(10) 0.91649(11) 0.0359(4) Uani 1 1 d . . . . .
H4 H 0.9789 0.4426 0.9672 0.043 Uiso 1 1 calc R U . . .
C5 C 0.94234(11) 0.46176(9) 0.84543(10) 0.0312(3) Uani 1 1 d . . . . .
H5 H 0.9555 0.5146 0.8399 0.037 Uiso 1 1 calc R U . . .
C6 C 0.70114(10) 0.49980(8) 0.85869(8) 0.0192(3) Uani 1 1 d . . . . .
C7 C 0.66491(10) 0.45015(8) 0.79388(9) 0.0231(3) Uani 1 1 d . . . . .
H7 H 0.6494 0.4646 0.7404 0.028 Uiso 1 1 calc R U . . .
C8 C 0.65622(12) 0.37540(9) 0.82351(10) 0.0295(3) Uani 1 1 d . . . . .
H8 H 0.6341 0.3312 0.7931 0.035 Uiso 1 1 calc R U . . .
C9 C 0.68614(13) 0.37810(9) 0.90611(10) 0.0324(4) Uani 1 1 d . . . . .
H9 H 0.6872 0.3360 0.9406 0.039 Uiso 1 1 calc R U . . .
C10 C 0.71441(12) 0.45461(9) 0.92858(9) 0.0261(3) Uani 1 1 d . . . . .
H10 H 0.7378 0.4726 0.9805 0.031 Uiso 1 1 calc R U . . .
C11 C 0.60302(10) 0.64166(8) 0.87870(8) 0.0183(3) Uani 1 1 d . . . . .
C12 C 0.58936(12) 0.72100(9) 0.87460(9) 0.0264(3) Uani 1 1 d . . . . .
H12 H 0.6410 0.7527 0.8607 0.032 Uiso 1 1 calc R U . . .
C13 C 0.50036(13) 0.75351(9) 0.89085(10) 0.0317(3) Uani 1 1 d . . . . .
H13 H 0.4908 0.8073 0.8874 0.038 Uiso 1 1 calc R U . . .
C14 C 0.42564(12) 0.70754(10) 0.91201(9) 0.0311(3) Uani 1 1 d . . . . .
H14 H 0.3649 0.7299 0.9231 0.037 Uiso 1 1 calc R U . . .
C15 C 0.43908(12) 0.62933(10) 0.91711(9) 0.0291(3) Uani 1 1 d . . . . .
H15 H 0.3878 0.5980 0.9319 0.035 Uiso 1 1 calc R U . . .
C16 C 0.52756(11) 0.59647(8) 0.90056(8) 0.0224(3) Uani 1 1 d . . . . .
H16 H 0.5366 0.5427 0.9042 0.027 Uiso 1 1 calc R U . . .
C17 C 0.71660(10) 0.62589(8) 0.75627(8) 0.0188(3) Uani 1 1 d . . . . .
C18 C 0.80758(12) 0.64479(9) 0.73244(9) 0.0277(3) Uani 1 1 d . . . . .
H18 H 0.8712 0.6459 0.7695 0.033 Uiso 1 1 calc R U . . .
C19 C 0.80538(14) 0.66203(10) 0.65461(10) 0.0357(4) Uani 1 1 d . . . . .
H19 H 0.8675 0.6748 0.6385 0.043 Uiso 1 1 calc R U . . .
C20 C 0.71289(14) 0.66058(9) 0.60044(9) 0.0332(4) Uani 1 1 d . . . . .
H20 H 0.7118 0.6717 0.5471 0.040 Uiso 1 1 calc R U . . .
C21 C 0.62183(13) 0.64303(9) 0.62363(9) 0.0297(3) Uani 1 1 d . . . . .
H21 H 0.5583 0.6429 0.5864 0.036 Uiso 1 1 calc R U . . .
C22 C 0.62341(11) 0.62566(8) 0.70132(8) 0.0243(3) Uani 1 1 d . . . . .
H22 H 0.5609 0.6136 0.7172 0.029 Uiso 1 1 calc R U . . .
C23 C 0.88673(13) 0.42769(10) 0.70228(11) 0.0339(4) Uani 1 1 d . . . . .
C24 C 0.87702(15) 0.44581(12) 0.63591(12) 0.0461(5) Uani 1 1 d . . . . .
H24 H 0.8692 0.4603 0.5827 0.055 Uiso 1 1 calc R U . . .
Fe2 Fe 0.19984(2) 0.64781(2) 0.64967(2) 0.01846(6) Uani 1 1 d . . . . .
P2 P 0.28383(3) 0.46376(2) 0.63922(2) 0.01705(8) Uani 1 1 d . . . . .
B2 B 0.16620(13) 0.42845(10) 0.56444(10) 0.0253(3) Uani 1 1 d . . . . .
H4B H 0.0971 0.4499 0.5805 0.030 Uiso 1 1 d R U . . .
H5B H 0.1763 0.3648 0.5644 0.030 Uiso 1 1 d R U . . .
H6B H 0.1812 0.4496 0.5129 0.030 Uiso 1 1 d R U . . .
C31 C 0.10366(11) 0.65313(9) 0.72773(9) 0.0256(3) Uani 1 1 d . . . . .
C32 C 0.10753(11) 0.72533(9) 0.68967(9) 0.0258(3) Uani 1 1 d . . . . .
H32 H 0.1294 0.7725 0.7147 0.031 Uiso 1 1 calc R U . . .
C33 C 0.07275(12) 0.71389(9) 0.60794(9) 0.0296(3) Uani 1 1 d . . . . .
H33 H 0.0668 0.7522 0.5688 0.036 Uiso 1 1 calc R U . . .
C34 C 0.04834(11) 0.63504(10) 0.59484(10) 0.0313(3) Uani 1 1 d . . . . .
H34 H 0.0236 0.6117 0.5455 0.038 Uiso 1 1 calc R U . . .
C35 C 0.06730(11) 0.59755(9) 0.66827(10) 0.0281(3) Uani 1 1 d . . . . .
H35 H 0.0576 0.5447 0.6766 0.034 Uiso 1 1 calc R U . . .
C36 C 0.30452(10) 0.56484(8) 0.64097(8) 0.0185(3) Uani 1 1 d . . . . .
C37 C 0.34239(10) 0.61259(8) 0.70732(9) 0.0221(3) Uani 1 1 d . . . . .
H37 H 0.3604 0.5962 0.7602 0.027 Uiso 1 1 calc R U . . .
C38 C 0.34833(11) 0.68880(8) 0.68036(10) 0.0269(3) Uani 1 1 d . . . . .
H38 H 0.3710 0.7321 0.7121 0.032 Uiso 1 1 calc R U . . .
C39 C 0.31461(12) 0.68909(9) 0.59793(10) 0.0278(3) Uani 1 1 d . . . . .
H39 H 0.3111 0.7326 0.5650 0.033 Uiso 1 1 calc R U . . .
C40 C 0.28690(11) 0.61319(8) 0.57289(9) 0.0235(3) Uani 1 1 d . . . . .
H40 H 0.2613 0.5972 0.5205 0.028 Uiso 1 1 calc R U . . .
C41 C 0.40143(11) 0.42275(8) 0.61876(8) 0.0194(3) Uani 1 1 d . . . . .
C42 C 0.41405(12) 0.34340(9) 0.62283(9) 0.0266(3) Uani 1 1 d . . . . .
H42 H 0.3614 0.3121 0.6357 0.032 Uiso 1 1 calc R U . . .
C43 C 0.50340(13) 0.31043(9) 0.60809(10) 0.0317(3) Uani 1 1 d . . . . .
H43 H 0.5121 0.2566 0.6111 0.038 Uiso 1 1 calc R U . . .
C44 C 0.58016(12) 0.35620(10) 0.58892(9) 0.0307(3) Uani 1 1 d . . . . .
H44 H 0.6415 0.3336 0.5793 0.037 Uiso 1 1 calc R U . . .
C45 C 0.56755(12) 0.43464(9) 0.58378(9) 0.0276(3) Uani 1 1 d . . . . .
H45 H 0.6198 0.4658 0.5701 0.033 Uiso 1 1 calc R U . . .
C46 C 0.47841(11) 0.46766(8) 0.59864(8) 0.0220(3) Uani 1 1 d . . . . .
H46 H 0.4699 0.5215 0.5950 0.026 Uiso 1 1 calc R U . . .
C47 C 0.28790(11) 0.43719(8) 0.73987(8) 0.0190(3) Uani 1 1 d . . . . .
C48 C 0.19771(11) 0.41596(8) 0.76373(9) 0.0241(3) Uani 1 1 d . . . . .
H48 H 0.1337 0.4152 0.7271 0.029 Uiso 1 1 calc R U . . .
C49 C 0.20192(12) 0.39592(9) 0.84135(9) 0.0290(3) Uani 1 1 d . . . . .
H49 H 0.1405 0.3819 0.8578 0.035 Uiso 1 1 calc R U . . .
C50 C 0.29540(13) 0.39644(9) 0.89464(9) 0.0283(3) Uani 1 1 d . . . . .
H50 H 0.2978 0.3827 0.9475 0.034 Uiso 1 1 calc R U . . .
C51 C 0.38541(12) 0.41692(9) 0.87116(9) 0.0260(3) Uani 1 1 d . . . . .
H51 H 0.4494 0.4169 0.9078 0.031 Uiso 1 1 calc R U . . .
C52 C 0.38186(11) 0.43740(8) 0.79404(8) 0.0227(3) Uani 1 1 d . . . . .
H52 H 0.4435 0.4516 0.7780 0.027 Uiso 1 1 calc R U . . .
C53 C 0.12740(13) 0.63966(9) 0.80996(10) 0.0318(3) Uani 1 1 d . . . . .
C54 C 0.14156(15) 0.62853(12) 0.87815(12) 0.0451(5) Uani 1 1 d . . . . .
H54 H 0.1529 0.6196 0.9328 0.054 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
Fe1 C6 2.0306(13) . ?
Fe1 C10 2.0331(15) . ?
Fe1 C7 2.0424(14) . ?
Fe1 C2 2.0443(15) . ?
Fe1 C5 2.0455(16) . ?
Fe1 C1 2.0466(16) . ?
Fe1 C9 2.0487(16) . ?
Fe1 C8 2.0504(15) . ?
Fe1 C3 2.0536(15) . ?
Fe1 C4 2.0537(16) . ?
P1 C6 1.7959(14) . ?
P1 C17 1.8101(14) . ?
P1 C11 1.8192(14) . ?
P1 B1 1.9147(16) . ?
B1 H1B 1.0632 . ?
B1 H2B 1.1524 . ?
B1 H3B 1.1208 . ?
C1 C23 1.415(2) . ?
C1 C2 1.427(2) . ?
C1 C5 1.435(2) . ?
C2 C3 1.419(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.430(2) . ?
C6 C10 1.4358(19) . ?
C7 C8 1.421(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.3893(19) . ?
C11 C12 1.400(2) . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.3946(19) . ?
C17 C22 1.397(2) . ?
C18 C19 1.389(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.184(3) . ?
C24 H24 0.9500 . ?
Fe2 C36 2.0353(13) . ?
Fe2 C40 2.0367(14) . ?
Fe2 C37 2.0410(14) . ?
Fe2 C32 2.0452(14) . ?
Fe2 C33 2.0470(15) . ?
Fe2 C34 2.0474(15) . ?
Fe2 C35 2.0492(15) . ?
Fe2 C31 2.0548(15) . ?
Fe2 C39 2.0558(15) . ?
Fe2 C38 2.0565(15) . ?
P2 C36 1.7898(14) . ?
P2 C47 1.8111(14) . ?
P2 C41 1.8171(14) . ?
P2 B2 1.9154(16) . ?
B2 H4B 1.0790 . ?
B2 H5B 1.1223 . ?
B2 H6B 1.0315 . ?
C31 C53 1.427(2) . ?
C31 C35 1.432(2) . ?
C31 C32 1.434(2) . ?
C32 C33 1.422(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.425(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.417(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.4331(19) . ?
C36 C40 1.4399(19) . ?
C37 C38 1.423(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.418(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.423(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.3896(19) . ?
C41 C42 1.399(2) . ?
C42 C43 1.388(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.3955(19) . ?
C47 C52 1.398(2) . ?
C48 C49 1.392(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(2) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.184(3) . ?
C54 H54 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
C6 Fe1 C10 41.38(5) . . ?
C6 Fe1 C7 41.09(6) . . ?
C10 Fe1 C7 69.11(6) . . ?
C6 Fe1 C2 161.58(6) . . ?
C10 Fe1 C2 155.13(6) . . ?
C7 Fe1 C2 123.85(6) . . ?
C6 Fe1 C5 108.99(6) . . ?
C10 Fe1 C5 124.91(6) . . ?
C7 Fe1 C5 123.52(7) . . ?
C2 Fe1 C5 68.58(6) . . ?
C6 Fe1 C1 125.35(6) . . ?
C10 Fe1 C1 162.48(6) . . ?
C7 Fe1 C1 108.27(6) . . ?
C2 Fe1 C1 40.83(6) . . ?
C5 Fe1 C1 41.06(6) . . ?
C6 Fe1 C9 68.97(6) . . ?
C10 Fe1 C9 40.83(6) . . ?
C7 Fe1 C9 68.44(6) . . ?
C2 Fe1 C9 119.62(6) . . ?
C5 Fe1 C9 160.63(7) . . ?
C1 Fe1 C9 155.79(7) . . ?
C6 Fe1 C8 68.84(6) . . ?
C10 Fe1 C8 68.66(7) . . ?
C7 Fe1 C8 40.63(6) . . ?
C2 Fe1 C8 106.31(7) . . ?
C5 Fe1 C8 158.32(7) . . ?
C1 Fe1 C8 121.38(7) . . ?
C9 Fe1 C8 40.45(7) . . ?
C6 Fe1 C3 157.07(6) . . ?
C10 Fe1 C3 120.31(7) . . ?
C7 Fe1 C3 159.75(6) . . ?
C2 Fe1 C3 40.51(7) . . ?
C5 Fe1 C3 67.90(7) . . ?
C1 Fe1 C3 68.29(7) . . ?
C9 Fe1 C3 106.06(7) . . ?
C8 Fe1 C3 122.74(7) . . ?
C6 Fe1 C4 122.42(6) . . ?
C10 Fe1 C4 107.40(7) . . ?
C7 Fe1 C4 158.68(7) . . ?
C2 Fe1 C4 68.31(7) . . ?
C5 Fe1 C4 40.15(7) . . ?
C1 Fe1 C4 68.38(7) . . ?
C9 Fe1 C4 123.50(7) . . ?
C8 Fe1 C4 159.43(7) . . ?
C3 Fe1 C4 40.45(7) . . ?
C6 P1 C17 105.86(6) . . ?
C6 P1 C11 104.47(6) . . ?
C17 P1 C11 104.83(6) . . ?
C6 P1 B1 114.89(7) . . ?
C17 P1 B1 115.38(7) . . ?
C11 P1 B1 110.39(7) . . ?
P1 B1 H1B 107.3 . . ?
P1 B1 H2B 101.8 . . ?
H1B B1 H2B 115.5 . . ?
P1 B1 H3B 104.3 . . ?
H1B B1 H3B 112.0 . . ?
H2B B1 H3B 114.5 . . ?
C23 C1 C2 127.56(15) . . ?
C23 C1 C5 125.18(15) . . ?
C2 C1 C5 107.23(15) . . ?
C23 C1 Fe1 127.87(12) . . ?
C2 C1 Fe1 69.50(9) . . ?
C5 C1 Fe1 69.43(9) . . ?
C3 C2 C1 107.95(14) . . ?
C3 C2 Fe1 70.10(9) . . ?
C1 C2 Fe1 69.67(9) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 125.8 . . ?
C2 C3 C4 108.30(15) . . ?
C2 C3 Fe1 69.40(9) . . ?
C4 C3 Fe1 69.78(9) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 126.5 . . ?
C5 C4 C3 108.17(15) . . ?
C5 C4 Fe1 69.61(9) . . ?
C3 C4 Fe1 69.77(9) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 126.3 . . ?
C4 C5 C1 108.35(15) . . ?
C4 C5 Fe1 70.24(10) . . ?
C1 C5 Fe1 69.52(9) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 126.0 . . ?
C7 C6 C10 107.55(13) . . ?
C7 C6 P1 128.05(11) . . ?
C10 C6 P1 124.30(11) . . ?
C7 C6 Fe1 69.90(8) . . ?
C10 C6 Fe1 69.40(8) . . ?
P1 C6 Fe1 128.71(7) . . ?
C8 C7 C6 108.05(13) . . ?
C8 C7 Fe1 69.99(8) . . ?
C6 C7 Fe1 69.01(8) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.6 . . ?
C9 C8 C7 108.33(14) . . ?
C9 C8 Fe1 69.71(9) . . ?
C7 C8 Fe1 69.38(8) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 126.6 . . ?
C8 C9 C10 108.32(13) . . ?
C8 C9 Fe1 69.84(9) . . ?
C10 C9 Fe1 69.00(9) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 126.9 . . ?
C9 C10 C6 107.74(14) . . ?
C9 C10 Fe1 70.17(9) . . ?
C6 C10 Fe1 69.22(8) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 126.1 . . ?
C16 C11 C12 119.09(13) . . ?
C16 C11 P1 122.09(11) . . ?
C12 C11 P1 118.80(11) . . ?
C13 C12 C11 120.08(14) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.03(15) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.25(14) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.99(15) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.54(14) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C18 C17 C22 119.30(13) . . ?
C18 C17 P1 119.82(11) . . ?
C22 C17 P1 120.88(10) . . ?
C19 C18 C17 120.13(15) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.11(15) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.27(14) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.96(15) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.22(14) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C24 C23 C1 175.5(2) . . ?
C23 C24 H24 180.0 . . ?
C36 Fe2 C40 41.42(5) . . ?
C36 Fe2 C37 41.17(5) . . ?
C40 Fe2 C37 69.11(6) . . ?
C36 Fe2 C32 164.62(6) . . ?
C40 Fe2 C32 152.16(6) . . ?
C37 Fe2 C32 126.06(6) . . ?
C36 Fe2 C33 153.98(6) . . ?
C40 Fe2 C33 118.00(6) . . ?
C37 Fe2 C33 162.49(6) . . ?
C32 Fe2 C33 40.66(6) . . ?
C36 Fe2 C34 120.21(6) . . ?
C40 Fe2 C34 107.03(6) . . ?
C37 Fe2 C34 155.96(7) . . ?
C32 Fe2 C34 68.62(6) . . ?
C33 Fe2 C34 40.74(7) . . ?
C36 Fe2 C35 108.96(6) . . ?
C40 Fe2 C35 126.77(6) . . ?
C37 Fe2 C35 121.76(6) . . ?
C32 Fe2 C35 68.75(6) . . ?
C33 Fe2 C35 68.38(7) . . ?
C34 Fe2 C35 40.49(7) . . ?
C36 Fe2 C31 127.48(6) . . ?
C40 Fe2 C31 165.17(6) . . ?
C37 Fe2 C31 108.85(6) . . ?
C32 Fe2 C31 40.96(6) . . ?
C33 Fe2 C31 68.52(6) . . ?
C34 Fe2 C31 68.50(6) . . ?
C35 Fe2 C31 40.85(6) . . ?
C36 Fe2 C39 68.91(6) . . ?
C40 Fe2 C39 40.69(6) . . ?
C37 Fe2 C39 68.35(6) . . ?
C32 Fe2 C39 117.85(6) . . ?
C33 Fe2 C39 105.83(7) . . ?
C34 Fe2 C39 125.06(7) . . ?
C35 Fe2 C39 163.21(7) . . ?
C31 Fe2 C39 153.45(6) . . ?
C36 Fe2 C38 68.86(6) . . ?
C40 Fe2 C38 68.52(6) . . ?
C37 Fe2 C38 40.63(6) . . ?
C32 Fe2 C38 106.65(6) . . ?
C33 Fe2 C38 124.48(6) . . ?
C34 Fe2 C38 161.89(7) . . ?
C35 Fe2 C38 155.85(7) . . ?
C31 Fe2 C38 120.16(6) . . ?
C39 Fe2 C38 40.33(6) . . ?
C36 P2 C47 105.30(6) . . ?
C36 P2 C41 105.04(6) . . ?
C47 P2 C41 103.73(6) . . ?
C36 P2 B2 115.50(7) . . ?
C47 P2 B2 115.84(7) . . ?
C41 P2 B2 110.26(7) . . ?
P2 B2 H4B 108.8 . . ?
P2 B2 H5B 103.9 . . ?
H4B B2 H5B 117.0 . . ?
P2 B2 H6B 101.7 . . ?
H4B B2 H6B 115.6 . . ?
H5B B2 H6B 108.1 . . ?
C53 C31 C35 126.16(15) . . ?
C53 C31 C32 126.30(15) . . ?
C35 C31 C32 107.50(14) . . ?
C53 C31 Fe2 128.76(11) . . ?
C35 C31 Fe2 69.36(9) . . ?
C32 C31 Fe2 69.16(8) . . ?
C33 C32 C31 107.88(14) . . ?
C33 C32 Fe2 69.73(8) . . ?
C31 C32 Fe2 69.88(8) . . ?
C33 C32 H32 126.1 . . ?
C31 C32 H32 126.1 . . ?
Fe2 C32 H32 125.9 . . ?
C32 C33 C34 108.25(14) . . ?
C32 C33 Fe2 69.60(8) . . ?
C34 C33 Fe2 69.64(9) . . ?
C32 C33 H33 125.9 . . ?
C34 C33 H33 125.9 . . ?
Fe2 C33 H33 126.5 . . ?
C35 C34 C33 108.14(14) . . ?
C35 C34 Fe2 69.83(9) . . ?
C33 C34 Fe2 69.62(9) . . ?
C35 C34 H34 125.9 . . ?
C33 C34 H34 125.9 . . ?
Fe2 C34 H34 126.2 . . ?
C34 C35 C31 108.23(14) . . ?
C34 C35 Fe2 69.69(9) . . ?
C31 C35 Fe2 69.79(9) . . ?
C34 C35 H35 125.9 . . ?
C31 C35 H35 125.9 . . ?
Fe2 C35 H35 126.2 . . ?
C37 C36 C40 107.22(12) . . ?
C37 C36 P2 128.08(11) . . ?
C40 C36 P2 124.69(11) . . ?
C37 C36 Fe2 69.63(8) . . ?
C40 C36 Fe2 69.34(8) . . ?
P2 C36 Fe2 127.05(7) . . ?
C38 C37 C36 108.21(13) . . ?
C38 C37 Fe2 70.27(8) . . ?
C36 C37 Fe2 69.20(8) . . ?
C38 C37 H37 125.9 . . ?
C36 C37 H37 125.9 . . ?
Fe2 C37 H37 126.2 . . ?
C39 C38 C37 108.24(13) . . ?
C39 C38 Fe2 69.81(8) . . ?
C37 C38 Fe2 69.10(8) . . ?
C39 C38 H38 125.9 . . ?
C37 C38 H38 125.9 . . ?
Fe2 C38 H38 126.8 . . ?
C38 C39 C40 108.43(13) . . ?
C38 C39 Fe2 69.87(8) . . ?
C40 C39 Fe2 68.93(8) . . ?
C38 C39 H39 125.8 . . ?
C40 C39 H39 125.8 . . ?
Fe2 C39 H39 127.0 . . ?
C39 C40 C36 107.90(13) . . ?
C39 C40 Fe2 70.38(8) . . ?
C36 C40 Fe2 69.24(8) . . ?
C39 C40 H40 126.1 . . ?
C36 C40 H40 126.1 . . ?
Fe2 C40 H40 125.9 . . ?
C46 C41 C42 119.24(13) . . ?
C46 C41 P2 122.05(11) . . ?
C42 C41 P2 118.71(11) . . ?
C43 C42 C41 120.04(14) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.01(15) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.23(14) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.81(14) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 120.65(14) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C48 C47 C52 119.62(13) . . ?
C48 C47 P2 120.38(11) . . ?
C52 C47 P2 120.00(10) . . ?
C49 C48 C47 119.76(14) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C50 C49 C48 120.19(14) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C51 120.33(14) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C52 119.89(14) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C51 C52 C47 120.21(13) . . ?
C51 C52 H52 119.9 . . ?
C47 C52 H52 119.9 . . ?
C54 C53 C31 176.46(18) . . ?
C53 C54 H54 180.0 . . ?

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_ks619
_database_code_depnum_ccdc_archive 'CCDC 1967593'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-02 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         'C34 H32 Cl2 Fe N3 P Pd, C H2 Cl2'
_chemical_formula_sum            'C35 H34 Cl4 Fe N3 P Pd'
_chemical_formula_weight         831.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7275(2)
_cell_length_b                   19.8000(4)
_cell_length_c                   18.2240(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.8300(10)
_cell_angle_gamma                90
_cell_volume                     3485.11(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    195(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            range-brown
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             1680

_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    1.315
_shelx_estimated_absorpt_T_min   0.583
_shelx_estimated_absorpt_T_max   0.726
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'
_diffrn_ambient_temperature      195(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            28770
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.525
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8029
_reflns_number_gt                6804
_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       'Bruker Instrument Service v2016.1.0.1'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+7.6148P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8029
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Pd Pd 0.42204(2) 0.55200(2) 0.28520(2) 0.02019(7) Uani 1 1 d . . . . .
Fe Fe 0.69270(5) 0.43544(2) 0.40174(2) 0.02601(11) Uani 1 1 d . . . . .
Cl1 Cl 0.34938(10) 0.64237(4) 0.35406(5) 0.0367(2) Uani 1 1 d . . . . .
Cl2 Cl 0.20789(8) 0.49707(4) 0.29154(4) 0.02950(17) Uani 1 1 d . . . . .
P P 0.50292(8) 0.45744(4) 0.23502(4) 0.02066(16) Uani 1 1 d . . . . .
N1 N 0.8213(3) 0.62983(15) 0.31789(16) 0.0329(6) Uani 1 1 d . . . . .
N2 N 0.7709(3) 0.67409(16) 0.26791(18) 0.0378(7) Uani 1 1 d . . . . .
N3 N 0.6388(3) 0.65500(14) 0.25128(15) 0.0284(6) Uani 1 1 d . . . . .
C4 C 0.6041(3) 0.59828(16) 0.28810(17) 0.0236(6) Uani 1 1 d . . . . .
C5 C 0.7255(3) 0.58332(16) 0.33303(17) 0.0269(7) Uani 1 1 d . . . . .
C11 C 0.7547(4) 0.53381(18) 0.39270(18) 0.0295(7) Uani 1 1 d . . . . .
C12 C 0.6731(4) 0.52612(18) 0.45258(18) 0.0354(8) Uani 1 1 d . . . . .
H12 H 0.5885 0.5486 0.4576 0.042 Uiso 1 1 calc R U . . .
C13 C 0.7412(5) 0.4789(2) 0.5031(2) 0.0463(11) Uani 1 1 d . . . . .
H13 H 0.7107 0.4647 0.5482 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8615(5) 0.4570(2) 0.4745(2) 0.0470(11) Uani 1 1 d . . . . .
H14 H 0.9256 0.4249 0.4972 0.056 Uiso 1 1 calc R U . . .
C15 C 0.8723(4) 0.49032(19) 0.4065(2) 0.0376(8) Uani 1 1 d . . . . .
H15 H 0.9440 0.4848 0.3760 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5653(3) 0.40388(16) 0.31139(17) 0.0238(6) Uani 1 1 d . . . . .
C17 C 0.4981(3) 0.39831(16) 0.37678(18) 0.0265(6) Uani 1 1 d . . . . .
H17 H 0.4150 0.4204 0.3856 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5781(4) 0.35373(17) 0.42634(19) 0.0316(7) Uani 1 1 d . . . . .
H18 H 0.5572 0.3408 0.4740 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6936(4) 0.33213(17) 0.3924(2) 0.0333(8) Uani 1 1 d . . . . .
H19 H 0.7638 0.3022 0.4134 0.040 Uiso 1 1 calc R U . . .
C20 C 0.6876(3) 0.36258(17) 0.32159(19) 0.0293(7) Uani 1 1 d . . . . .
H20 H 0.7527 0.3567 0.2872 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3778(3) 0.40709(17) 0.17660(17) 0.0253(6) Uani 1 1 d . . . . .
C22 C 0.3908(4) 0.3378(2) 0.1748(3) 0.0460(10) Uani 1 1 d . . . . .
H22 H 0.4570 0.3157 0.2092 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3065(5) 0.3001(2) 0.1224(3) 0.0605(13) Uani 1 1 d . . . . .
H23 H 0.3158 0.2524 0.1214 0.073 Uiso 1 1 calc R U . . .
C24 C 0.2115(4) 0.3311(2) 0.0728(3) 0.0495(11) Uani 1 1 d . . . . .
H24 H 0.1550 0.3051 0.0372 0.059 Uiso 1 1 calc R U . . .
C25 C 0.1979(4) 0.3999(2) 0.0746(2) 0.0433(9) Uani 1 1 d . . . . .
H25 H 0.1325 0.4217 0.0396 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2785(4) 0.43797(19) 0.12707(19) 0.0340(8) Uani 1 1 d . . . . .
H26 H 0.2656 0.4855 0.1290 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6439(3) 0.46144(16) 0.17733(17) 0.0248(6) Uani 1 1 d . . . . .
C28 C 0.6155(4) 0.4536(2) 0.10094(19) 0.0369(8) Uani 1 1 d . . . . .
H28 H 0.5244 0.4425 0.0796 0.044 Uiso 1 1 calc R U . . .
C29 C 0.7192(5) 0.4619(3) 0.0564(2) 0.0574(13) Uani 1 1 d . . . . .
H29 H 0.6982 0.4579 0.0043 0.069 Uiso 1 1 calc R U . . .
C30 C 0.8526(4) 0.4758(3) 0.0863(2) 0.0564(13) Uani 1 1 d . . . . .
H30 H 0.9232 0.4814 0.0550 0.068 Uiso 1 1 calc R U . . .
C31 C 0.8839(4) 0.4817(2) 0.1615(2) 0.0436(9) Uani 1 1 d . . . . .
H31 H 0.9765 0.4901 0.1823 0.052 Uiso 1 1 calc R U . . .
C32 C 0.7794(3) 0.47528(18) 0.20703(19) 0.0315(7) Uani 1 1 d . . . . .
H32 H 0.8008 0.4804 0.2590 0.038 Uiso 1 1 calc R U . . .
C33 C 0.9679(4) 0.6357(2) 0.3478(2) 0.0474(10) Uani 1 1 d . . . . .
H33A H 1.0086 0.6751 0.3260 0.071 Uiso 1 1 calc R U . . .
H33B H 1.0174 0.5948 0.3357 0.071 Uiso 1 1 calc R U . . .
H33C H 0.9754 0.6410 0.4016 0.071 Uiso 1 1 calc R U . . .
C34 C 0.5545(4) 0.70051(17) 0.2020(2) 0.0321(7) Uani 1 1 d . . . . .
C35 C 0.5265(4) 0.68359(19) 0.1281(2) 0.0354(8) Uani 1 1 d . . . . .
C36 C 0.4506(4) 0.7301(2) 0.0823(3) 0.0475(10) Uani 1 1 d . . . . .
H36 H 0.4289 0.7200 0.0313 0.057 Uiso 1 1 calc R U . . .
C37 C 0.4062(4) 0.7906(2) 0.1094(3) 0.0558(13) Uani 1 1 d . . . . .
C38 C 0.4398(5) 0.8060(2) 0.1833(3) 0.0549(12) Uani 1 1 d . . . . .
H38 H 0.4101 0.8478 0.2015 0.066 Uiso 1 1 calc R U . . .
C39 C 0.5157(4) 0.76208(19) 0.2315(2) 0.0435(10) Uani 1 1 d . . . . .
C40 C 0.5750(5) 0.6191(2) 0.0977(2) 0.0504(11) Uani 1 1 d . . . . .
H40A H 0.6683 0.6087 0.1215 0.076 Uiso 1 1 calc R U . . .
H40B H 0.5769 0.6237 0.0443 0.076 Uiso 1 1 calc R U . . .
H40C H 0.5118 0.5825 0.1073 0.076 Uiso 1 1 calc R U . . .
C41 C 0.3207(6) 0.8392(3) 0.0578(4) 0.086(2) Uani 1 1 d . . . . .
H41A H 0.2220 0.8304 0.0596 0.130 Uiso 1 1 calc R U . . .
H41B H 0.3428 0.8326 0.0072 0.130 Uiso 1 1 calc R U . . .
H41C H 0.3423 0.8857 0.0734 0.130 Uiso 1 1 calc R U . . .
C42 C 0.5579(6) 0.7812(2) 0.3108(3) 0.0604(13) Uani 1 1 d . . . . .
H42A H 0.6565 0.7928 0.3177 0.091 Uiso 1 1 calc R U . . .
H42B H 0.5411 0.7431 0.3429 0.091 Uiso 1 1 calc R U . . .
H42C H 0.5035 0.8203 0.3236 0.091 Uiso 1 1 calc R U . . .
C1S C 0.3404(5) 0.1523(3) 0.3324(2) 0.0528(11) Uani 1 1 d . . . . .
H1S1 H 0.3540 0.1168 0.2957 0.063 Uiso 1 1 calc R U . . .
H1S2 H 0.2458 0.1709 0.3207 0.063 Uiso 1 1 calc R U . . .
Cl1S Cl 0.3593(2) 0.11754(10) 0.42143(10) 0.1092(7) Uani 1 1 d . . . . .
Cl2S Cl 0.4590(3) 0.21496(13) 0.32783(11) 0.1450(11) Uani 1 1 d . . . . .


_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
Pd C4 1.989(3) . ?
Pd P 2.2655(8) . ?
Pd Cl1 2.3424(8) . ?
Pd Cl2 2.3650(8) . ?
Fe C14 2.030(4) . ?
Fe C17 2.031(3) . ?
Fe C16 2.038(3) . ?
Fe C12 2.040(4) . ?
Fe C13 2.041(4) . ?
Fe C18 2.045(3) . ?
Fe C20 2.049(3) . ?
Fe C15 2.050(4) . ?
Fe C11 2.051(3) . ?
Fe C19 2.053(4) . ?
P C16 1.797(3) . ?
P C21 1.817(3) . ?
P C27 1.826(3) . ?
N1 N2 1.316(4) . ?
N1 C5 1.362(4) . ?
N1 C33 1.470(5) . ?
N2 N3 1.340(4) . ?
N3 C4 1.371(4) . ?
N3 C34 1.454(4) . ?
C4 C5 1.386(5) . ?
C5 C11 1.467(5) . ?
C11 C15 1.429(5) . ?
C11 C12 1.432(5) . ?
C12 C13 1.419(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.419(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.430(4) . ?
C16 C20 1.438(4) . ?
C17 C18 1.426(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.413(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.418(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.379(5) . ?
C21 C26 1.383(5) . ?
C22 C23 1.398(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.359(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.391(5) . ?
C27 C28 1.395(5) . ?
C28 C29 1.378(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.372(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.384(5) . ?
C34 C39 1.402(5) . ?
C35 C36 1.393(5) . ?
C35 C40 1.491(6) . ?
C36 C37 1.384(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(7) . ?
C37 C41 1.522(6) . ?
C38 C39 1.385(6) . ?
C38 H38 0.9500 . ?
C39 C42 1.503(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C1S Cl2S 1.703(5) . ?
C1S Cl1S 1.752(5) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Pd P 92.33(9) . . ?
C4 Pd Cl1 87.61(9) . . ?
P Pd Cl1 171.50(3) . . ?
C4 Pd Cl2 175.71(9) . . ?
P Pd Cl2 89.41(3) . . ?
Cl1 Pd Cl2 90.09(3) . . ?
C14 Fe C17 151.94(16) . . ?
C14 Fe C16 163.66(18) . . ?
C17 Fe C16 41.13(13) . . ?
C14 Fe C12 68.30(18) . . ?
C17 Fe C12 106.58(15) . . ?
C16 Fe C12 123.79(14) . . ?
C14 Fe C13 40.38(19) . . ?
C17 Fe C13 117.65(16) . . ?
C16 Fe C13 155.94(17) . . ?
C12 Fe C13 40.70(16) . . ?
C14 Fe C18 116.30(14) . . ?
C17 Fe C18 40.95(13) . . ?
C16 Fe C18 68.85(13) . . ?
C12 Fe C18 120.94(15) . . ?
C13 Fe C18 102.04(15) . . ?
C14 Fe C20 124.25(18) . . ?
C17 Fe C20 69.07(14) . . ?
C16 Fe C20 41.19(12) . . ?
C12 Fe C20 161.39(14) . . ?
C13 Fe C20 157.68(16) . . ?
C18 Fe C20 68.39(14) . . ?
C14 Fe C15 40.70(15) . . ?
C17 Fe C15 165.45(14) . . ?
C16 Fe C15 129.07(14) . . ?
C12 Fe C15 68.86(17) . . ?
C13 Fe C15 68.53(17) . . ?
C18 Fe C15 153.40(14) . . ?
C20 Fe C15 110.59(16) . . ?
C14 Fe C11 68.29(14) . . ?
C17 Fe C11 126.93(14) . . ?
C16 Fe C11 112.50(13) . . ?
C12 Fe C11 40.98(14) . . ?
C13 Fe C11 68.52(14) . . ?
C18 Fe C11 160.41(15) . . ?
C20 Fe C11 126.40(14) . . ?
C15 Fe C11 40.79(15) . . ?
C14 Fe C19 104.64(16) . . ?
C17 Fe C19 68.53(14) . . ?
C16 Fe C19 68.61(13) . . ?
C12 Fe C19 156.43(15) . . ?
C13 Fe C19 119.52(15) . . ?
C18 Fe C19 40.34(15) . . ?
C20 Fe C19 40.46(14) . . ?
C15 Fe C19 121.30(16) . . ?
C11 Fe C19 159.25(15) . . ?
C16 P C21 105.72(15) . . ?
C16 P C27 105.32(15) . . ?
C21 P C27 100.55(15) . . ?
C16 P Pd 106.05(11) . . ?
C21 P Pd 116.71(11) . . ?
C27 P Pd 121.14(11) . . ?
N2 N1 C5 112.5(3) . . ?
N2 N1 C33 118.0(3) . . ?
C5 N1 C33 129.5(3) . . ?
N1 N2 N3 103.7(3) . . ?
N2 N3 C4 113.9(3) . . ?
N2 N3 C34 114.9(3) . . ?
C4 N3 C34 131.0(3) . . ?
N3 C4 C5 102.8(3) . . ?
N3 C4 Pd 129.4(2) . . ?
C5 C4 Pd 127.6(2) . . ?
N1 C5 C4 106.9(3) . . ?
N1 C5 C11 121.7(3) . . ?
C4 C5 C11 131.1(3) . . ?
C15 C11 C12 107.8(3) . . ?
C15 C11 C5 127.9(3) . . ?
C12 C11 C5 124.0(3) . . ?
C15 C11 Fe 69.5(2) . . ?
C12 C11 Fe 69.07(19) . . ?
C5 C11 Fe 131.4(2) . . ?
C13 C12 C11 107.8(4) . . ?
C13 C12 Fe 69.7(2) . . ?
C11 C12 Fe 70.0(2) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
Fe C12 H12 125.8 . . ?
C14 C13 C12 107.9(3) . . ?
C14 C13 Fe 69.4(2) . . ?
C12 C13 Fe 69.6(2) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
Fe C13 H13 126.6 . . ?
C13 C14 C15 109.3(4) . . ?
C13 C14 Fe 70.3(2) . . ?
C15 C14 Fe 70.4(2) . . ?
C13 C14 H14 125.3 . . ?
C15 C14 H14 125.3 . . ?
Fe C14 H14 125.6 . . ?
C14 C15 C11 107.1(4) . . ?
C14 C15 Fe 68.9(2) . . ?
C11 C15 Fe 69.66(19) . . ?
C14 C15 H15 126.5 . . ?
C11 C15 H15 126.5 . . ?
Fe C15 H15 126.6 . . ?
C17 C16 C20 107.6(3) . . ?
C17 C16 P 123.1(2) . . ?
C20 C16 P 129.3(3) . . ?
C17 C16 Fe 69.18(17) . . ?
C20 C16 Fe 69.83(18) . . ?
P C16 Fe 124.17(17) . . ?
C18 C17 C16 107.9(3) . . ?
C18 C17 Fe 70.04(19) . . ?
C16 C17 Fe 69.69(18) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
Fe C17 H17 125.8 . . ?
C19 C18 C17 108.2(3) . . ?
C19 C18 Fe 70.1(2) . . ?
C17 C18 Fe 69.02(18) . . ?
C19 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
Fe C18 H18 126.5 . . ?
C18 C19 C20 108.7(3) . . ?
C18 C19 Fe 69.5(2) . . ?
C20 C19 Fe 69.64(19) . . ?
C18 C19 H19 125.6 . . ?
C20 C19 H19 125.6 . . ?
Fe C19 H19 126.8 . . ?
C19 C20 C16 107.7(3) . . ?
C19 C20 Fe 69.9(2) . . ?
C16 C20 Fe 68.98(18) . . ?
C19 C20 H20 126.2 . . ?
C16 C20 H20 126.2 . . ?
Fe C20 H20 126.5 . . ?
C22 C21 C26 118.9(3) . . ?
C22 C21 P 120.2(3) . . ?
C26 C21 P 120.4(3) . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.2(3) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C32 C27 C28 118.4(3) . . ?
C32 C27 P 121.7(2) . . ?
C28 C27 P 119.8(3) . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.7(3) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 123.6(3) . . ?
C35 C34 N3 118.8(3) . . ?
C39 C34 N3 117.4(3) . . ?
C34 C35 C36 116.9(4) . . ?
C34 C35 C40 122.3(3) . . ?
C36 C35 C40 120.8(4) . . ?
C37 C36 C35 121.6(4) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C36 119.4(4) . . ?
C38 C37 C41 120.8(5) . . ?
C36 C37 C41 119.8(5) . . ?
C37 C38 C39 121.8(4) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C34 116.7(4) . . ?
C38 C39 C42 121.1(4) . . ?
C34 C39 C42 122.2(4) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl2S C1S Cl1S 109.6(3) . . ?
Cl2S C1S H1S1 109.8 . . ?
Cl1S C1S H1S1 109.8 . . ?
Cl2S C1S H1S2 109.8 . . ?
Cl1S C1S H1S2 109.8 . . ?
H1S1 C1S H1S2 108.2 . . ?

_refine_diff_density_max         1.709
_refine_diff_density_min         -1.689
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_mo_ks589
_database_code_depnum_ccdc_archive 'CCDC 1967595'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-02 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         'C31 H29 B Fe N3 P'
_chemical_formula_sum            'C31 H29 B Fe N3 P'
_chemical_formula_weight         541.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   13.9518(10)
_cell_length_b                   14.5496(10)
_cell_length_c                   15.0527(11)
_cell_angle_alpha                74.464(3)
_cell_angle_beta                 69.985(2)
_cell_angle_gamma                69.558(2)
_cell_volume                     2651.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             1128

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.655
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            64480
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.463
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12197
_reflns_number_gt                10573
_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+1.2109P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12197
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0755
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Fe1 Fe 0.19623(2) 0.78363(2) 0.40441(2) 0.01306(5) Uani 1 1 d . . . . .
P1 P 0.23371(3) 0.83041(2) 0.15789(2) 0.01423(7) Uani 1 1 d . . . . .
B1 B 0.36477(13) 0.86533(13) 0.12080(12) 0.0246(3) Uani 1 1 d . . . . .
H1B H 0.3744 0.9077 0.0445 0.030 Uiso 1 1 d R U . . .
H2B H 0.4266 0.7927 0.1233 0.030 Uiso 1 1 d R U . . .
H3B H 0.3569 0.9080 0.1710 0.030 Uiso 1 1 d R U . . .
N11 N 0.23284(9) 0.69970(9) 0.68105(8) 0.0197(2) Uani 1 1 d . . . . .
N12 N 0.29737(10) 0.62638(9) 0.72462(8) 0.0214(2) Uani 1 1 d . . . . .
N13 N 0.38993(9) 0.59803(9) 0.65787(8) 0.0179(2) Uani 1 1 d . . . . .
C14 C 0.38537(11) 0.65241(11) 0.57110(10) 0.0194(3) Uani 1 1 d . . . . .
H14 H 0.4398 0.6471 0.5122 0.023 Uiso 1 1 calc R U . . .
C15 C 0.28470(10) 0.71743(10) 0.58620(9) 0.0154(2) Uani 1 1 d . . . . .
C111 C 0.23714(11) 0.79706(10) 0.51815(9) 0.0168(3) Uani 1 1 d . . . . .
C112 C 0.29556(12) 0.84334(10) 0.42972(10) 0.0206(3) Uani 1 1 d . . . . .
H112 H 0.3708 0.8264 0.4051 0.025 Uiso 1 1 calc R U . . .
C113 C 0.22116(13) 0.91906(10) 0.38531(10) 0.0235(3) Uani 1 1 d . . . . .
H113 H 0.2381 0.9620 0.3261 0.028 Uiso 1 1 calc R U . . .
C114 C 0.11695(13) 0.91943(10) 0.44478(10) 0.0242(3) Uani 1 1 d . . . . .
H114 H 0.0523 0.9622 0.4318 0.029 Uiso 1 1 calc R U . . .
C115 C 0.12619(11) 0.84443(10) 0.52729(10) 0.0205(3) Uani 1 1 d . . . . .
H115 H 0.0690 0.8287 0.5790 0.025 Uiso 1 1 calc R U . . .
C116 C 0.20692(10) 0.75665(10) 0.27489(9) 0.0151(2) Uani 1 1 d . . . . .
C117 C 0.10536(11) 0.75307(11) 0.34106(10) 0.0187(3) Uani 1 1 d . . . . .
H117 H 0.0379 0.7940 0.3330 0.022 Uiso 1 1 calc R U . . .
C118 C 0.12365(12) 0.67710(11) 0.42105(10) 0.0223(3) Uani 1 1 d . . . . .
H118 H 0.0704 0.6586 0.4756 0.027 Uiso 1 1 calc R U . . .
C119 C 0.23521(12) 0.63398(10) 0.40502(10) 0.0227(3) Uani 1 1 d . . . . .
H119 H 0.2694 0.5815 0.4470 0.027 Uiso 1 1 calc R U . . .
C120 C 0.28713(11) 0.68263(10) 0.31553(10) 0.0190(3) Uani 1 1 d . . . . .
H120 H 0.3618 0.6686 0.2875 0.023 Uiso 1 1 calc R U . . .
C121 C 0.23490(10) 0.75532(10) 0.07868(9) 0.0164(3) Uani 1 1 d . . . . .
C122 C 0.30102(12) 0.76121(11) -0.01513(10) 0.0233(3) Uani 1 1 d . . . . .
H122 H 0.3457 0.8039 -0.0368 0.028 Uiso 1 1 calc R U . . .
C123 C 0.30176(13) 0.70503(11) -0.07690(10) 0.0271(3) Uani 1 1 d . . . . .
H123 H 0.3470 0.7093 -0.1406 0.033 Uiso 1 1 calc R U . . .
C124 C 0.23681(13) 0.64283(11) -0.04606(11) 0.0262(3) Uani 1 1 d . . . . .
H124 H 0.2362 0.6057 -0.0890 0.031 Uiso 1 1 calc R U . . .
C125 C 0.17283(12) 0.63479(11) 0.04739(11) 0.0258(3) Uani 1 1 d . . . . .
H125 H 0.1294 0.5910 0.0691 0.031 Uiso 1 1 calc R U . . .
C126 C 0.17207(11) 0.69057(11) 0.10946(10) 0.0215(3) Uani 1 1 d . . . . .
H126 H 0.1282 0.6845 0.1736 0.026 Uiso 1 1 calc R U . . .
C127 C 0.11628(10) 0.93681(10) 0.15860(9) 0.0168(3) Uani 1 1 d . . . . .
C128 C 0.11227(13) 1.02162(10) 0.18769(10) 0.0239(3) Uani 1 1 d . . . . .
H128 H 0.1719 1.0240 0.2031 0.029 Uiso 1 1 calc R U . . .
C129 C 0.02199(14) 1.10268(11) 0.19440(11) 0.0294(3) Uani 1 1 d . . . . .
H129 H 0.0194 1.1594 0.2160 0.035 Uiso 1 1 calc R U . . .
C130 C -0.06430(13) 1.10102(12) 0.16965(12) 0.0320(4) Uani 1 1 d . . . . .
H130 H -0.1261 1.1565 0.1743 0.038 Uiso 1 1 calc R U . . .
C131 C -0.06000(13) 1.01834(13) 0.13817(14) 0.0360(4) Uani 1 1 d . . . . .
H131 H -0.1186 1.0175 0.1202 0.043 Uiso 1 1 calc R U . . .
C132 C 0.02969(12) 0.93637(12) 0.13265(12) 0.0282(3) Uani 1 1 d . . . . .
H132 H 0.0319 0.8798 0.1111 0.034 Uiso 1 1 calc R U . . .
C134 C 0.47895(12) 0.51820(11) 0.68477(11) 0.0236(3) Uani 1 1 d . . . . .
H13A H 0.5336 0.4975 0.6258 0.028 Uiso 1 1 calc R U . . .
H13B H 0.4533 0.4601 0.7225 0.028 Uiso 1 1 calc R U . . .
C135 C 0.52954(10) 0.54756(10) 0.74267(10) 0.0180(3) Uani 1 1 d . . . . .
C136 C 0.53857(11) 0.49105(10) 0.83126(10) 0.0211(3) Uani 1 1 d . . . . .
H136 H 0.5090 0.4366 0.8566 0.025 Uiso 1 1 calc R U . . .
C137 C 0.59027(12) 0.51335(12) 0.88316(11) 0.0269(3) Uani 1 1 d . . . . .
H137 H 0.5970 0.4737 0.9433 0.032 Uiso 1 1 calc R U . . .
C138 C 0.63194(13) 0.59348(12) 0.84720(12) 0.0309(4) Uani 1 1 d . . . . .
H138 H 0.6676 0.6088 0.8826 0.037 Uiso 1 1 calc R U . . .
C139 C 0.62178(13) 0.65124(12) 0.75994(13) 0.0315(4) Uani 1 1 d . . . . .
H139 H 0.6490 0.7072 0.7361 0.038 Uiso 1 1 calc R U . . .
C140 C 0.57196(12) 0.62802(11) 0.70683(11) 0.0246(3) Uani 1 1 d . . . . .
H140 H 0.5668 0.6670 0.6461 0.030 Uiso 1 1 calc R U . . .
Fe2 Fe 0.21007(2) 0.27924(2) 0.90910(2) 0.01360(5) Uani 1 1 d . . . . .
P2 P 0.23071(3) 0.31480(2) 0.66596(2) 0.01375(7) Uani 1 1 d . . . . .
B2 B 0.36559(13) 0.34191(14) 0.60442(12) 0.0253(3) Uani 1 1 d . . . . .
H4B H 0.3588 0.3857 0.5331 0.030 Uiso 1 1 d R U . . .
H5B H 0.4221 0.2686 0.6019 0.030 Uiso 1 1 d R U . . .
H6B H 0.3763 0.3807 0.6473 0.030 Uiso 1 1 d R U . . .
N21 N 0.22188(9) 0.20047(8) 1.18555(8) 0.0188(2) Uani 1 1 d . . . . .
N22 N 0.28244(9) 0.12863(9) 1.23453(8) 0.0207(2) Uani 1 1 d . . . . .
N23 N 0.38195(9) 0.10840(8) 1.17623(8) 0.0187(2) Uani 1 1 d . . . . .
C24 C 0.38647(11) 0.16639(11) 1.08981(10) 0.0207(3) Uani 1 1 d . . . . .
H24 H 0.4473 0.1668 1.0362 0.025 Uiso 1 1 calc R U . . .
C25 C 0.28361(11) 0.22503(10) 1.09598(9) 0.0165(3) Uani 1 1 d . . . . .
C211 C 0.24076(11) 0.30250(10) 1.02371(10) 0.0182(3) Uani 1 1 d . . . . .
C212 C 0.30217(12) 0.34591(11) 0.93572(10) 0.0236(3) Uani 1 1 d . . . . .
H212 H 0.3776 0.3298 0.9146 0.028 Uiso 1 1 calc R U . . .
C213 C 0.23070(13) 0.41745(11) 0.88523(11) 0.0257(3) Uani 1 1 d . . . . .
H213 H 0.2501 0.4576 0.8246 0.031 Uiso 1 1 calc R U . . .
C214 C 0.12532(13) 0.41844(11) 0.94121(10) 0.0259(3) Uani 1 1 d . . . . .
H214 H 0.0620 0.4593 0.9245 0.031 Uiso 1 1 calc R U . . .
C215 C 0.13083(12) 0.34742(10) 1.02702(10) 0.0218(3) Uani 1 1 d . . . . .
H215 H 0.0720 0.3327 1.0773 0.026 Uiso 1 1 calc R U . . .
C216 C 0.22078(11) 0.24262(10) 0.78373(9) 0.0163(3) Uani 1 1 d . . . . .
C217 C 0.12481(12) 0.23008(11) 0.85502(10) 0.0217(3) Uani 1 1 d . . . . .
H217 H 0.0544 0.2632 0.8502 0.026 Uiso 1 1 calc R U . . .
C218 C 0.15371(14) 0.15949(11) 0.93409(10) 0.0269(3) Uani 1 1 d . . . . .
H218 H 0.1058 0.1369 0.9912 0.032 Uiso 1 1 calc R U . . .
C219 C 0.26604(14) 0.12864(10) 0.91333(11) 0.0272(3) Uani 1 1 d . . . . .
H219 H 0.3063 0.0820 0.9542 0.033 Uiso 1 1 calc R U . . .
C220 C 0.30837(12) 0.17942(10) 0.82063(10) 0.0224(3) Uani 1 1 d . . . . .
H220 H 0.3816 0.1726 0.7889 0.027 Uiso 1 1 calc R U . . .
C221 C 0.20292(10) 0.24300(10) 0.60086(9) 0.0161(3) Uani 1 1 d . . . . .
C222 C 0.18891(12) 0.28571(11) 0.50977(10) 0.0250(3) Uani 1 1 d . . . . .
H222 H 0.1935 0.3516 0.4830 0.030 Uiso 1 1 calc R U . . .
C223 C 0.16838(13) 0.23220(13) 0.45825(11) 0.0316(4) Uani 1 1 d . . . . .
H223 H 0.1586 0.2617 0.3964 0.038 Uiso 1 1 calc R U . . .
C224 C 0.16199(12) 0.13636(12) 0.49624(12) 0.0295(3) Uani 1 1 d . . . . .
H224 H 0.1474 0.1003 0.4607 0.035 Uiso 1 1 calc R U . . .
C225 C 0.17676(12) 0.09293(11) 0.58568(12) 0.0281(3) Uani 1 1 d . . . . .
H225 H 0.1729 0.0267 0.6115 0.034 Uiso 1 1 calc R U . . .
C226 C 0.19731(11) 0.14586(10) 0.63841(10) 0.0219(3) Uani 1 1 d . . . . .
H226 H 0.2075 0.1157 0.7000 0.026 Uiso 1 1 calc R U . . .
C227 C 0.11693(10) 0.42396(10) 0.67957(9) 0.0159(3) Uani 1 1 d . . . . .
C228 C 0.12959(12) 0.51186(10) 0.68825(10) 0.0220(3) Uani 1 1 d . . . . .
H228 H 0.1988 0.5170 0.6778 0.026 Uiso 1 1 calc R U . . .
C229 C 0.04085(14) 0.59176(11) 0.71224(11) 0.0290(3) Uani 1 1 d . . . . .
H229 H 0.0494 0.6512 0.7193 0.035 Uiso 1 1 calc R U . . .
C230 C -0.06012(13) 0.58509(11) 0.72594(11) 0.0312(4) Uani 1 1 d . . . . .
H230 H -0.1208 0.6390 0.7447 0.037 Uiso 1 1 calc R U . . .
C231 C -0.07256(12) 0.49988(12) 0.71225(11) 0.0293(3) Uani 1 1 d . . . . .
H231 H -0.1415 0.4966 0.7187 0.035 Uiso 1 1 calc R U . . .
C232 C 0.01556(11) 0.41939(11) 0.68913(10) 0.0219(3) Uani 1 1 d . . . . .
H232 H 0.0069 0.3610 0.6798 0.026 Uiso 1 1 calc R U . . .
C234 C 0.46869(12) 0.03104(11) 1.21016(11) 0.0248(3) Uani 1 1 d . . . . .
H23A H 0.5301 0.0127 1.1542 0.030 Uiso 1 1 calc R U . . .
H23B H 0.4448 -0.0290 1.2434 0.030 Uiso 1 1 calc R U . . .
C235 C 0.50394(11) 0.06417(10) 1.27761(10) 0.0192(3) Uani 1 1 d . . . . .
C236 C 0.43856(12) 0.07550(12) 1.36925(11) 0.0259(3) Uani 1 1 d . . . . .
H236 H 0.3721 0.0613 1.3896 0.031 Uiso 1 1 calc R U . . .
C237 C 0.46901(13) 0.10730(12) 1.43141(12) 0.0318(4) Uani 1 1 d . . . . .
H237 H 0.4230 0.1159 1.4938 0.038 Uiso 1 1 calc R U . . .
C238 C 0.56614(14) 0.12657(12) 1.40284(13) 0.0334(4) Uani 1 1 d . . . . .
H238 H 0.5873 0.1480 1.4457 0.040 Uiso 1 1 calc R U . . .
C239 C 0.63258(14) 0.11469(13) 1.31212(13) 0.0353(4) Uani 1 1 d . . . . .
H239 H 0.6994 0.1281 1.2925 0.042 Uiso 1 1 calc R U . . .
C240 C 0.60201(12) 0.08314(12) 1.24943(11) 0.0272(3) Uani 1 1 d . . . . .
H240 H 0.6482 0.0745 1.1872 0.033 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
Fe1 C116 2.0365(13) . ?
Fe1 C120 2.0366(13) . ?
Fe1 C114 2.0380(14) . ?
Fe1 C117 2.0403(13) . ?
Fe1 C113 2.0477(14) . ?
Fe1 C115 2.0481(13) . ?
Fe1 C112 2.0495(14) . ?
Fe1 C119 2.0500(14) . ?
Fe1 C118 2.0506(14) . ?
Fe1 C111 2.0547(13) . ?
P1 C116 1.7917(13) . ?
P1 C121 1.8130(13) . ?
P1 C127 1.8182(14) . ?
P1 B1 1.9264(16) . ?
B1 H1B 1.1355 . ?
B1 H2B 1.1077 . ?
B1 H3B 1.0557 . ?
N11 N12 1.3180(16) . ?
N11 C15 1.3617(17) . ?
N12 N13 1.3451(16) . ?
N13 C14 1.3432(17) . ?
N13 C134 1.4629(17) . ?
C14 C15 1.3739(19) . ?
C14 H14 0.9500 . ?
C15 C111 1.4575(18) . ?
C111 C115 1.4317(19) . ?
C111 C112 1.4319(19) . ?
C112 C113 1.421(2) . ?
C112 H112 0.9500 . ?
C113 C114 1.422(2) . ?
C113 H113 0.9500 . ?
C114 C115 1.427(2) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 C120 1.4353(18) . ?
C116 C117 1.4354(18) . ?
C117 C118 1.4272(19) . ?
C117 H117 0.9500 . ?
C118 C119 1.420(2) . ?
C118 H118 0.9500 . ?
C119 C120 1.421(2) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C126 1.3914(19) . ?
C121 C122 1.3968(19) . ?
C122 C123 1.388(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.384(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.384(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.3876(19) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 C128 1.3935(19) . ?
C127 C132 1.394(2) . ?
C128 C129 1.388(2) . ?
C128 H128 0.9500 . ?
C129 C130 1.386(2) . ?
C129 H129 0.9500 . ?
C130 C131 1.382(2) . ?
C130 H130 0.9500 . ?
C131 C132 1.391(2) . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
C134 C135 1.5071(18) . ?
C134 H13A 0.9900 . ?
C134 H13B 0.9900 . ?
C135 C136 1.3877(19) . ?
C135 C140 1.392(2) . ?
C136 C137 1.386(2) . ?
C136 H136 0.9500 . ?
C137 C138 1.382(2) . ?
C137 H137 0.9500 . ?
C138 C139 1.380(2) . ?
C138 H138 0.9500 . ?
C139 C140 1.388(2) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
Fe2 C216 2.0390(13) . ?
Fe2 C217 2.0392(14) . ?
Fe2 C220 2.0392(14) . ?
Fe2 C219 2.0444(14) . ?
Fe2 C212 2.0454(14) . ?
Fe2 C215 2.0471(14) . ?
Fe2 C211 2.0478(13) . ?
Fe2 C214 2.0479(14) . ?
Fe2 C218 2.0491(14) . ?
Fe2 C213 2.0500(14) . ?
P2 C216 1.7892(13) . ?
P2 C227 1.8096(13) . ?
P2 C221 1.8147(13) . ?
P2 B2 1.9194(16) . ?
B2 H4B 1.1087 . ?
B2 H5B 1.0842 . ?
B2 H6B 1.0371 . ?
N21 N22 1.3217(16) . ?
N21 C25 1.3599(17) . ?
N22 N23 1.3429(16) . ?
N23 C24 1.3422(18) . ?
N23 C234 1.4682(17) . ?
C24 C25 1.3754(19) . ?
C24 H24 0.9500 . ?
C25 C211 1.4591(18) . ?
C211 C212 1.428(2) . ?
C211 C215 1.431(2) . ?
C212 C213 1.423(2) . ?
C212 H212 0.9500 . ?
C213 C214 1.420(2) . ?
C213 H213 0.9500 . ?
C214 C215 1.428(2) . ?
C214 H214 0.9500 . ?
C215 H215 0.9500 . ?
C216 C220 1.4330(19) . ?
C216 C217 1.4352(19) . ?
C217 C218 1.421(2) . ?
C217 H217 0.9500 . ?
C218 C219 1.416(2) . ?
C218 H218 0.9500 . ?
C219 C220 1.425(2) . ?
C219 H219 0.9500 . ?
C220 H220 0.9500 . ?
C221 C226 1.3937(19) . ?
C221 C222 1.3953(19) . ?
C222 C223 1.386(2) . ?
C222 H222 0.9500 . ?
C223 C224 1.380(2) . ?
C223 H223 0.9500 . ?
C224 C225 1.378(2) . ?
C224 H224 0.9500 . ?
C225 C226 1.394(2) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C227 C232 1.3952(19) . ?
C227 C228 1.3953(19) . ?
C228 C229 1.389(2) . ?
C228 H228 0.9500 . ?
C229 C230 1.387(2) . ?
C229 H229 0.9500 . ?
C230 C231 1.386(2) . ?
C230 H230 0.9500 . ?
C231 C232 1.387(2) . ?
C231 H231 0.9500 . ?
C232 H232 0.9500 . ?
C234 C235 1.5083(19) . ?
C234 H23A 0.9900 . ?
C234 H23B 0.9900 . ?
C235 C236 1.385(2) . ?
C235 C240 1.390(2) . ?
C236 C237 1.382(2) . ?
C236 H236 0.9500 . ?
C237 C238 1.379(2) . ?
C237 H237 0.9500 . ?
C238 C239 1.379(3) . ?
C238 H238 0.9500 . ?
C239 C240 1.388(2) . ?
C239 H239 0.9500 . ?
C240 H240 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
C116 Fe1 C120 41.27(5) . . ?
C116 Fe1 C114 121.97(5) . . ?
C120 Fe1 C114 158.19(6) . . ?
C116 Fe1 C117 41.23(5) . . ?
C120 Fe1 C117 69.19(6) . . ?
C114 Fe1 C117 107.34(6) . . ?
C116 Fe1 C113 108.91(5) . . ?
C120 Fe1 C113 122.70(6) . . ?
C114 Fe1 C113 40.73(6) . . ?
C117 Fe1 C113 125.52(6) . . ?
C116 Fe1 C115 156.65(5) . . ?
C120 Fe1 C115 159.83(6) . . ?
C114 Fe1 C115 40.87(6) . . ?
C117 Fe1 C115 119.99(6) . . ?
C113 Fe1 C115 68.59(6) . . ?
C116 Fe1 C112 125.45(5) . . ?
C120 Fe1 C112 107.94(6) . . ?
C114 Fe1 C112 68.61(6) . . ?
C117 Fe1 C112 162.66(6) . . ?
C113 Fe1 C112 40.59(6) . . ?
C115 Fe1 C112 68.75(6) . . ?
C116 Fe1 C119 68.89(5) . . ?
C120 Fe1 C119 40.70(6) . . ?
C114 Fe1 C119 159.83(6) . . ?
C117 Fe1 C119 68.65(6) . . ?
C113 Fe1 C119 157.35(6) . . ?
C115 Fe1 C119 122.64(6) . . ?
C112 Fe1 C119 121.06(6) . . ?
C116 Fe1 C118 68.97(5) . . ?
C120 Fe1 C118 68.64(6) . . ?
C114 Fe1 C118 123.65(6) . . ?
C117 Fe1 C118 40.84(5) . . ?
C113 Fe1 C118 161.52(6) . . ?
C115 Fe1 C118 105.69(6) . . ?
C112 Fe1 C118 155.52(6) . . ?
C119 Fe1 C118 40.52(6) . . ?
C116 Fe1 C111 161.72(5) . . ?
C120 Fe1 C111 123.71(5) . . ?
C114 Fe1 C111 68.68(5) . . ?
C117 Fe1 C111 155.07(5) . . ?
C113 Fe1 C111 68.47(5) . . ?
C115 Fe1 C111 40.85(5) . . ?
C112 Fe1 C111 40.84(5) . . ?
C119 Fe1 C111 106.18(6) . . ?
C118 Fe1 C111 119.46(5) . . ?
C116 P1 C121 104.39(6) . . ?
C116 P1 C127 105.67(6) . . ?
C121 P1 C127 106.31(6) . . ?
C116 P1 B1 113.74(7) . . ?
C121 P1 B1 111.89(7) . . ?
C127 P1 B1 114.05(7) . . ?
P1 B1 H1B 106.6 . . ?
P1 B1 H2B 104.1 . . ?
H1B B1 H2B 110.9 . . ?
P1 B1 H3B 106.3 . . ?
H1B B1 H3B 113.8 . . ?
H2B B1 H3B 114.3 . . ?
N12 N11 C15 108.61(11) . . ?
N11 N12 N13 107.32(11) . . ?
C14 N13 N12 110.94(11) . . ?
C14 N13 C134 128.75(12) . . ?
N12 N13 C134 120.31(11) . . ?
N13 C14 C15 104.82(12) . . ?
N13 C14 H14 127.6 . . ?
C15 C14 H14 127.6 . . ?
N11 C15 C14 108.30(12) . . ?
N11 C15 C111 122.66(12) . . ?
C14 C15 C111 128.97(12) . . ?
C115 C111 C112 107.78(12) . . ?
C115 C111 C15 127.27(12) . . ?
C112 C111 C15 124.94(12) . . ?
C115 C111 Fe1 69.33(7) . . ?
C112 C111 Fe1 69.39(7) . . ?
C15 C111 Fe1 127.71(9) . . ?
C113 C112 C111 107.98(13) . . ?
C113 C112 Fe1 69.64(8) . . ?
C111 C112 Fe1 69.78(8) . . ?
C113 C112 H112 126.0 . . ?
C111 C112 H112 126.0 . . ?
Fe1 C112 H112 126.1 . . ?
C112 C113 C114 108.26(12) . . ?
C112 C113 Fe1 69.77(8) . . ?
C114 C113 Fe1 69.27(8) . . ?
C112 C113 H113 125.9 . . ?
C114 C113 H113 125.9 . . ?
Fe1 C113 H113 126.7 . . ?
C113 C114 C115 108.23(13) . . ?
C113 C114 Fe1 70.01(8) . . ?
C115 C114 Fe1 69.94(8) . . ?
C113 C114 H114 125.9 . . ?
C115 C114 H114 125.9 . . ?
Fe1 C114 H114 125.7 . . ?
C114 C115 C111 107.75(13) . . ?
C114 C115 Fe1 69.18(8) . . ?
C111 C115 Fe1 69.82(7) . . ?
C114 C115 H115 126.1 . . ?
C111 C115 H115 126.1 . . ?
Fe1 C115 H115 126.4 . . ?
C120 C116 C117 107.47(12) . . ?
C120 C116 P1 124.28(10) . . ?
C117 C116 P1 128.05(10) . . ?
C120 C116 Fe1 69.37(7) . . ?
C117 C116 Fe1 69.53(7) . . ?
P1 C116 Fe1 130.26(7) . . ?
C118 C117 C116 107.88(12) . . ?
C118 C117 Fe1 69.97(8) . . ?
C116 C117 Fe1 69.24(7) . . ?
C118 C117 H117 126.1 . . ?
C116 C117 H117 126.1 . . ?
Fe1 C117 H117 126.3 . . ?
C119 C118 C117 108.20(12) . . ?
C119 C118 Fe1 69.71(8) . . ?
C117 C118 Fe1 69.19(8) . . ?
C119 C118 H118 125.9 . . ?
C117 C118 H118 125.9 . . ?
Fe1 C118 H118 126.8 . . ?
C118 C119 C120 108.41(12) . . ?
C118 C119 Fe1 69.77(8) . . ?
C120 C119 Fe1 69.15(8) . . ?
C118 C119 H119 125.8 . . ?
C120 C119 H119 125.8 . . ?
Fe1 C119 H119 126.9 . . ?
C119 C120 C116 108.04(12) . . ?
C119 C120 Fe1 70.16(8) . . ?
C116 C120 Fe1 69.36(7) . . ?
C119 C120 H120 126.0 . . ?
C116 C120 H120 126.0 . . ?
Fe1 C120 H120 126.1 . . ?
C126 C121 C122 118.81(12) . . ?
C126 C121 P1 121.47(10) . . ?
C122 C121 P1 119.72(11) . . ?
C123 C122 C121 120.31(14) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C124 C123 C122 120.25(14) . . ?
C124 C123 H123 119.9 . . ?
C122 C123 H123 119.9 . . ?
C125 C124 C123 119.86(13) . . ?
C125 C124 H124 120.1 . . ?
C123 C124 H124 120.1 . . ?
C124 C125 C126 120.08(14) . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 C121 120.66(13) . . ?
C125 C126 H126 119.7 . . ?
C121 C126 H126 119.7 . . ?
C128 C127 C132 118.78(13) . . ?
C128 C127 P1 118.52(11) . . ?
C132 C127 P1 122.69(11) . . ?
C129 C128 C127 120.62(14) . . ?
C129 C128 H128 119.7 . . ?
C127 C128 H128 119.7 . . ?
C130 C129 C128 120.12(15) . . ?
C130 C129 H129 119.9 . . ?
C128 C129 H129 119.9 . . ?
C131 C130 C129 119.71(14) . . ?
C131 C130 H130 120.1 . . ?
C129 C130 H130 120.1 . . ?
C130 C131 C132 120.36(15) . . ?
C130 C131 H131 119.8 . . ?
C132 C131 H131 119.8 . . ?
C131 C132 C127 120.35(15) . . ?
C131 C132 H132 119.8 . . ?
C127 C132 H132 119.8 . . ?
N13 C134 C135 113.41(11) . . ?
N13 C134 H13A 108.9 . . ?
C135 C134 H13A 108.9 . . ?
N13 C134 H13B 108.9 . . ?
C135 C134 H13B 108.9 . . ?
H13A C134 H13B 107.7 . . ?
C136 C135 C140 119.18(13) . . ?
C136 C135 C134 119.70(13) . . ?
C140 C135 C134 121.05(13) . . ?
C137 C136 C135 120.63(14) . . ?
C137 C136 H136 119.7 . . ?
C135 C136 H136 119.7 . . ?
C138 C137 C136 119.84(14) . . ?
C138 C137 H137 120.1 . . ?
C136 C137 H137 120.1 . . ?
C139 C138 C137 120.02(14) . . ?
C139 C138 H138 120.0 . . ?
C137 C138 H138 120.0 . . ?
C138 C139 C140 120.35(14) . . ?
C138 C139 H139 119.8 . . ?
C140 C139 H139 119.8 . . ?
C139 C140 C135 119.96(14) . . ?
C139 C140 H140 120.0 . . ?
C135 C140 H140 120.0 . . ?
C216 Fe2 C217 41.21(5) . . ?
C216 Fe2 C220 41.14(5) . . ?
C217 Fe2 C220 69.09(6) . . ?
C216 Fe2 C219 68.88(5) . . ?
C217 Fe2 C219 68.56(6) . . ?
C220 Fe2 C219 40.84(6) . . ?
C216 Fe2 C212 129.03(6) . . ?
C217 Fe2 C212 168.13(6) . . ?
C220 Fe2 C212 107.68(6) . . ?
C219 Fe2 C212 117.01(6) . . ?
C216 Fe2 C215 153.50(6) . . ?
C217 Fe2 C215 117.79(6) . . ?
C220 Fe2 C215 163.00(6) . . ?
C219 Fe2 C215 124.69(6) . . ?
C212 Fe2 C215 68.72(6) . . ?
C216 Fe2 C211 165.34(6) . . ?
C217 Fe2 C211 150.35(6) . . ?
C220 Fe2 C211 125.65(6) . . ?
C219 Fe2 C211 104.80(6) . . ?
C212 Fe2 C211 40.85(6) . . ?
C215 Fe2 C211 40.90(6) . . ?
C216 Fe2 C214 120.93(5) . . ?
C217 Fe2 C214 109.34(6) . . ?
C220 Fe2 C214 154.89(6) . . ?
C219 Fe2 C214 163.73(6) . . ?
C212 Fe2 C214 68.43(6) . . ?
C215 Fe2 C214 40.82(6) . . ?
C211 Fe2 C214 68.63(6) . . ?
C216 Fe2 C218 68.81(6) . . ?
C217 Fe2 C218 40.67(6) . . ?
C220 Fe2 C218 68.59(6) . . ?
C219 Fe2 C218 40.46(7) . . ?
C212 Fe2 C218 150.00(6) . . ?
C215 Fe2 C218 105.76(6) . . ?
C211 Fe2 C218 115.57(6) . . ?
C214 Fe2 C218 127.55(7) . . ?
C216 Fe2 C213 110.57(6) . . ?
C217 Fe2 C213 130.22(6) . . ?
C220 Fe2 C213 120.28(6) . . ?
C219 Fe2 C213 152.61(7) . . ?
C212 Fe2 C213 40.67(6) . . ?
C215 Fe2 C213 68.57(6) . . ?
C211 Fe2 C213 68.59(6) . . ?
C214 Fe2 C213 40.54(7) . . ?
C218 Fe2 C213 166.74(7) . . ?
C216 P2 C227 105.33(6) . . ?
C216 P2 C221 104.31(6) . . ?
C227 P2 C221 104.99(6) . . ?
C216 P2 B2 113.93(7) . . ?
C227 P2 B2 114.90(7) . . ?
C221 P2 B2 112.38(7) . . ?
P2 B2 H4B 104.7 . . ?
P2 B2 H5B 103.7 . . ?
H4B B2 H5B 114.1 . . ?
P2 B2 H6B 107.3 . . ?
H4B B2 H6B 113.7 . . ?
H5B B2 H6B 112.3 . . ?
N22 N21 C25 108.61(11) . . ?
N21 N22 N23 107.17(11) . . ?
C24 N23 N22 111.16(11) . . ?
C24 N23 C234 128.48(12) . . ?
N22 N23 C234 120.36(12) . . ?
N23 C24 C25 104.72(12) . . ?
N23 C24 H24 127.6 . . ?
C25 C24 H24 127.6 . . ?
N21 C25 C24 108.33(12) . . ?
N21 C25 C211 122.40(12) . . ?
C24 C25 C211 129.27(13) . . ?
C212 C211 C215 107.77(12) . . ?
C212 C211 C25 125.62(13) . . ?
C215 C211 C25 126.60(13) . . ?
C212 C211 Fe2 69.49(8) . . ?
C215 C211 Fe2 69.52(8) . . ?
C25 C211 Fe2 125.70(9) . . ?
C213 C212 C211 108.13(13) . . ?
C213 C212 Fe2 69.84(8) . . ?
C211 C212 Fe2 69.66(8) . . ?
C213 C212 H212 125.9 . . ?
C211 C212 H212 125.9 . . ?
Fe2 C212 H212 126.1 . . ?
C214 C213 C212 108.11(13) . . ?
C214 C213 Fe2 69.65(8) . . ?
C212 C213 Fe2 69.50(8) . . ?
C214 C213 H213 125.9 . . ?
C212 C213 H213 125.9 . . ?
Fe2 C213 H213 126.5 . . ?
C213 C214 C215 108.27(13) . . ?
C213 C214 Fe2 69.81(8) . . ?
C215 C214 Fe2 69.56(8) . . ?
C213 C214 H214 125.9 . . ?
C215 C214 H214 125.9 . . ?
Fe2 C214 H214 126.3 . . ?
C214 C215 C211 107.73(13) . . ?
C214 C215 Fe2 69.62(8) . . ?
C211 C215 Fe2 69.57(8) . . ?
C214 C215 H215 126.1 . . ?
C211 C215 H215 126.1 . . ?
Fe2 C215 H215 126.2 . . ?
C220 C216 C217 107.47(12) . . ?
C220 C216 P2 125.80(11) . . ?
C217 C216 P2 126.51(10) . . ?
C220 C216 Fe2 69.44(7) . . ?
C217 C216 Fe2 69.40(7) . . ?
P2 C216 Fe2 130.67(7) . . ?
C218 C217 C216 107.96(13) . . ?
C218 C217 Fe2 70.04(8) . . ?
C216 C217 Fe2 69.39(8) . . ?
C218 C217 H217 126.0 . . ?
C216 C217 H217 126.0 . . ?
Fe2 C217 H217 126.1 . . ?
C219 C218 C217 108.37(13) . . ?
C219 C218 Fe2 69.59(8) . . ?
C217 C218 Fe2 69.29(8) . . ?
C219 C218 H218 125.8 . . ?
C217 C218 H218 125.8 . . ?
Fe2 C218 H218 126.9 . . ?
C218 C219 C220 108.38(13) . . ?
C218 C219 Fe2 69.95(8) . . ?
C220 C219 Fe2 69.39(8) . . ?
C218 C219 H219 125.8 . . ?
C220 C219 H219 125.8 . . ?
Fe2 C219 H219 126.4 . . ?
C219 C220 C216 107.82(13) . . ?
C219 C220 Fe2 69.78(8) . . ?
C216 C220 Fe2 69.42(7) . . ?
C219 C220 H220 126.1 . . ?
C216 C220 H220 126.1 . . ?
Fe2 C220 H220 126.3 . . ?
C226 C221 C222 119.13(13) . . ?
C226 C221 P2 121.91(10) . . ?
C222 C221 P2 118.95(11) . . ?
C223 C222 C221 120.09(14) . . ?
C223 C222 H222 120.0 . . ?
C221 C222 H222 120.0 . . ?
C224 C223 C222 120.46(14) . . ?
C224 C223 H223 119.8 . . ?
C222 C223 H223 119.8 . . ?
C225 C224 C223 120.04(14) . . ?
C225 C224 H224 120.0 . . ?
C223 C224 H224 120.0 . . ?
C224 C225 C226 120.17(14) . . ?
C224 C225 H225 119.9 . . ?
C226 C225 H225 119.9 . . ?
C221 C226 C225 120.11(14) . . ?
C221 C226 H226 119.9 . . ?
C225 C226 H226 119.9 . . ?
C232 C227 C228 119.52(13) . . ?
C232 C227 P2 121.03(10) . . ?
C228 C227 P2 119.25(11) . . ?
C229 C228 C227 119.87(14) . . ?
C229 C228 H228 120.1 . . ?
C227 C228 H228 120.1 . . ?
C230 C229 C228 120.22(14) . . ?
C230 C229 H229 119.9 . . ?
C228 C229 H229 119.9 . . ?
C231 C230 C229 120.04(14) . . ?
C231 C230 H230 120.0 . . ?
C229 C230 H230 120.0 . . ?
C230 C231 C232 120.06(15) . . ?
C230 C231 H231 120.0 . . ?
C232 C231 H231 120.0 . . ?
C231 C232 C227 120.12(14) . . ?
C231 C232 H232 119.9 . . ?
C227 C232 H232 119.9 . . ?
N23 C234 C235 112.52(11) . . ?
N23 C234 H23A 109.1 . . ?
C235 C234 H23A 109.1 . . ?
N23 C234 H23B 109.1 . . ?
C235 C234 H23B 109.1 . . ?
H23A C234 H23B 107.8 . . ?
C236 C235 C240 119.06(14) . . ?
C236 C235 C234 120.01(13) . . ?
C240 C235 C234 120.93(14) . . ?
C237 C236 C235 120.70(14) . . ?
C237 C236 H236 119.7 . . ?
C235 C236 H236 119.7 . . ?
C238 C237 C236 119.95(16) . . ?
C238 C237 H237 120.0 . . ?
C236 C237 H237 120.0 . . ?
C237 C238 C239 120.02(15) . . ?
C237 C238 H238 120.0 . . ?
C239 C238 H238 120.0 . . ?
C238 C239 C240 120.14(15) . . ?
C238 C239 H239 119.9 . . ?
C240 C239 H239 119.9 . . ?
C239 C240 C235 120.11(15) . . ?
C239 C240 H240 119.9 . . ?
C235 C240 H240 119.9 . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_ks565
_database_code_depnum_ccdc_archive 'CCDC 1967588'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-02 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         'C25 H21 Fe P'
_chemical_formula_sum            'C25 H21 Fe P'
_chemical_formula_weight         408.24

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7291(4)
_cell_length_b                   16.9300(7)
_cell_length_c                   11.1841(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.904(2)
_cell_angle_gamma                90
_cell_volume                     1943.75(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.51


_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             848

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.864
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.94

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            24049
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4479
_reflns_number_gt                3903
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_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       'Bruker Instrument Service v4.2.9'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+1.0915P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4479
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Fe Fe 0.65539(2) 0.39146(2) 0.38123(2) 0.01671(7) Uani 1 1 d . . . . .
P P 0.57370(4) 0.58547(2) 0.31088(4) 0.01704(9) Uani 1 1 d . . . . .
C1 C 0.85446(14) 0.38815(10) 0.42284(14) 0.0201(3) Uani 1 1 d . . . . .
C2 C 0.80426(15) 0.31188(10) 0.43866(15) 0.0233(3) Uani 1 1 d . . . . .
H2 H 0.8149 0.2650 0.3960 0.028 Uiso 1 1 calc R U . . .
C3 C 0.73575(15) 0.31844(10) 0.52925(15) 0.0244(3) Uani 1 1 d . . . . .
H3 H 0.6929 0.2766 0.5580 0.029 Uiso 1 1 calc R U . . .
C4 C 0.74202(15) 0.39818(10) 0.56965(15) 0.0233(3) Uani 1 1 d . . . . .
H4 H 0.7042 0.4188 0.6300 0.028 Uiso 1 1 calc R U . . .
C5 C 0.81480(14) 0.44191(10) 0.50421(14) 0.0203(3) Uani 1 1 d . . . . .
H5 H 0.8337 0.4968 0.5128 0.024 Uiso 1 1 calc R U . . .
C6 C 0.54329(14) 0.48067(9) 0.28347(14) 0.0185(3) Uani 1 1 d . . . . .
C7 C 0.58418(15) 0.42863(10) 0.20067(14) 0.0214(3) Uani 1 1 d . . . . .
H7 H 0.6338 0.4434 0.1464 0.026 Uiso 1 1 calc R U . . .
C8 C 0.53785(16) 0.35139(10) 0.21357(15) 0.0258(4) Uani 1 1 d . . . . .
H8 H 0.5515 0.3057 0.1697 0.031 Uiso 1 1 calc R U . . .
C9 C 0.46764(15) 0.35412(11) 0.30321(16) 0.0268(4) Uani 1 1 d . . . . .
H9 H 0.4259 0.3107 0.3294 0.032 Uiso 1 1 calc R U . . .
C10 C 0.47062(14) 0.43337(10) 0.34708(15) 0.0219(3) Uani 1 1 d . . . . .
H10 H 0.4314 0.4518 0.4078 0.026 Uiso 1 1 calc R U . . .
C11 C 0.43191(14) 0.62768(10) 0.19322(14) 0.0180(3) Uani 1 1 d . . . . .
C12 C 0.33615(15) 0.58223(11) 0.11205(15) 0.0233(3) Uani 1 1 d . . . . .
H12 H 0.3418 0.5262 0.1163 0.028 Uiso 1 1 calc R U . . .
C13 C 0.23205(17) 0.61794(12) 0.02469(17) 0.0322(4) Uani 1 1 d . . . . .
H13 H 0.1674 0.5863 -0.0308 0.039 Uiso 1 1 calc R U . . .
C14 C 0.22252(17) 0.69915(13) 0.01841(17) 0.0349(4) Uani 1 1 d . . . . .
H14 H 0.1513 0.7234 -0.0414 0.042 Uiso 1 1 calc R U . . .
C15 C 0.31623(18) 0.74521(12) 0.09876(18) 0.0343(4) Uani 1 1 d . . . . .
H15 H 0.3096 0.8012 0.0945 0.041 Uiso 1 1 calc R U . . .
C16 C 0.42017(16) 0.70964(10) 0.18586(17) 0.0270(4) Uani 1 1 d . . . . .
H16 H 0.4843 0.7416 0.2413 0.032 Uiso 1 1 calc R U . . .
C17 C 0.69972(14) 0.60279(9) 0.23239(14) 0.0172(3) Uani 1 1 d . . . . .
C18 C 0.67468(15) 0.59827(9) 0.10307(15) 0.0201(3) Uani 1 1 d . . . . .
H18 H 0.5895 0.5854 0.0525 0.024 Uiso 1 1 calc R U . . .
C19 C 0.77222(16) 0.61229(10) 0.04725(16) 0.0242(3) Uani 1 1 d . . . . .
H19 H 0.7539 0.6089 -0.0410 0.029 Uiso 1 1 calc R U . . .
C20 C 0.89690(16) 0.63139(10) 0.12077(17) 0.0266(4) Uani 1 1 d . . . . .
H20 H 0.9641 0.6408 0.0829 0.032 Uiso 1 1 calc R U . . .
C21 C 0.92313(15) 0.63669(10) 0.24921(17) 0.0264(4) Uani 1 1 d . . . . .
H21 H 1.0083 0.6499 0.2994 0.032 Uiso 1 1 calc R U . . .
C22 C 0.82492(15) 0.62268(9) 0.30503(15) 0.0215(3) Uani 1 1 d . . . . .
H22 H 0.8434 0.6267 0.3932 0.026 Uiso 1 1 calc R U . . .
C23 C 0.93296(15) 0.40704(10) 0.34331(15) 0.0235(3) Uani 1 1 d . . . . .
C24 C 1.00315(16) 0.42252(11) 0.28133(16) 0.0263(4) Uani 1 1 d . . . . .
C25 C 1.09124(18) 0.44087(14) 0.20691(18) 0.0393(5) Uani 1 1 d . . . . .
H25A H 1.1810 0.4286 0.2554 0.059 Uiso 1 1 calc R U . . .
H25B H 1.0844 0.4971 0.1852 0.059 Uiso 1 1 calc R U . . .
H25C H 1.0674 0.4092 0.1303 0.059 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
Fe C10 2.0346(15) . ?
Fe C6 2.0393(15) . ?
Fe C7 2.0397(15) . ?
Fe C5 2.0442(15) . ?
Fe C4 2.0442(16) . ?
Fe C3 2.0449(16) . ?
Fe C2 2.0450(16) . ?
Fe C8 2.0473(16) . ?
Fe C9 2.0486(16) . ?
Fe C1 2.0502(15) . ?
P C6 1.8138(16) . ?
P C17 1.8372(15) . ?
P C11 1.8419(15) . ?
C1 C23 1.428(2) . ?
C1 C2 1.430(2) . ?
C1 C5 1.436(2) . ?
C2 C3 1.418(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.423(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.436(2) . ?
C6 C10 1.441(2) . ?
C7 C8 1.421(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.389(2) . ?
C11 C16 1.394(2) . ?
C12 C13 1.390(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.394(2) . ?
C17 C18 1.394(2) . ?
C18 C19 1.386(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.192(2) . ?
C24 C25 1.463(2) . ?
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
C10 Fe C6 41.44(6) . . ?
C10 Fe C7 69.05(6) . . ?
C6 Fe C7 41.23(6) . . ?
C10 Fe C5 124.02(7) . . ?
C6 Fe C5 107.39(6) . . ?
C7 Fe C5 122.44(6) . . ?
C10 Fe C4 107.47(6) . . ?
C6 Fe C4 122.14(7) . . ?
C7 Fe C4 158.53(7) . . ?
C5 Fe C4 40.75(6) . . ?
C10 Fe C3 121.42(7) . . ?
C6 Fe C3 157.79(7) . . ?
C7 Fe C3 159.45(7) . . ?
C5 Fe C3 68.57(7) . . ?
C4 Fe C3 40.61(7) . . ?
C10 Fe C2 156.66(7) . . ?
C6 Fe C2 160.28(6) . . ?
C7 Fe C2 123.21(7) . . ?
C5 Fe C2 68.88(7) . . ?
C4 Fe C2 68.49(7) . . ?
C3 Fe C2 40.59(6) . . ?
C10 Fe C8 68.68(7) . . ?
C6 Fe C8 69.15(7) . . ?
C7 Fe C8 40.69(7) . . ?
C5 Fe C8 157.94(7) . . ?
C4 Fe C8 159.55(7) . . ?
C3 Fe C8 122.93(7) . . ?
C2 Fe C8 106.64(7) . . ?
C10 Fe C9 40.87(7) . . ?
C6 Fe C9 69.30(6) . . ?
C7 Fe C9 68.57(7) . . ?
C5 Fe C9 160.43(7) . . ?
C4 Fe C9 123.53(7) . . ?
C3 Fe C9 106.81(7) . . ?
C2 Fe C9 120.80(7) . . ?
C8 Fe C9 40.54(7) . . ?
C10 Fe C1 161.09(7) . . ?
C6 Fe C1 123.71(6) . . ?
C7 Fe C1 107.38(6) . . ?
C5 Fe C1 41.07(6) . . ?
C4 Fe C1 68.66(6) . . ?
C3 Fe C1 68.51(6) . . ?
C2 Fe C1 40.87(6) . . ?
C8 Fe C1 121.50(7) . . ?
C9 Fe C1 156.74(7) . . ?
C6 P C17 101.34(7) . . ?
C6 P C11 100.84(7) . . ?
C17 P C11 99.57(7) . . ?
C23 C1 C2 126.23(15) . . ?
C23 C1 C5 126.15(15) . . ?
C2 C1 C5 107.59(14) . . ?
C23 C1 Fe 128.09(11) . . ?
C2 C1 Fe 69.37(9) . . ?
C5 C1 Fe 69.24(8) . . ?
C3 C2 C1 108.05(15) . . ?
C3 C2 Fe 69.71(9) . . ?
C1 C2 Fe 69.76(9) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe C2 H2 126.1 . . ?
C2 C3 C4 108.39(15) . . ?
C2 C3 Fe 69.71(9) . . ?
C4 C3 Fe 69.67(9) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe C3 H3 126.4 . . ?
C3 C4 C5 108.27(14) . . ?
C3 C4 Fe 69.72(9) . . ?
C5 C4 Fe 69.62(9) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe C4 H4 126.4 . . ?
C4 C5 C1 107.70(14) . . ?
C4 C5 Fe 69.63(9) . . ?
C1 C5 Fe 69.69(9) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe C5 H5 126.1 . . ?
C7 C6 C10 106.73(14) . . ?
C7 C6 P 129.45(12) . . ?
C10 C6 P 123.81(12) . . ?
C7 C6 Fe 69.40(9) . . ?
C10 C6 Fe 69.10(9) . . ?
P C6 Fe 125.79(8) . . ?
C8 C7 C6 108.52(14) . . ?
C8 C7 Fe 69.94(9) . . ?
C6 C7 Fe 69.37(8) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
Fe C7 H7 126.5 . . ?
C9 C8 C7 108.36(15) . . ?
C9 C8 Fe 69.78(9) . . ?
C7 C8 Fe 69.37(9) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe C8 H8 126.6 . . ?
C8 C9 C10 108.09(15) . . ?
C8 C9 Fe 69.68(9) . . ?
C10 C9 Fe 69.04(9) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 126.9 . . ?
C9 C10 C6 108.31(14) . . ?
C9 C10 Fe 70.09(9) . . ?
C6 C10 Fe 69.46(8) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe C10 H10 126.2 . . ?
C12 C11 C16 118.43(15) . . ?
C12 C11 P 123.52(12) . . ?
C16 C11 P 118.05(12) . . ?
C11 C12 C13 120.58(17) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.13(17) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.10(16) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.82(18) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.94(16) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C22 C17 C18 118.70(14) . . ?
C22 C17 P 118.58(12) . . ?
C18 C17 P 122.71(11) . . ?
C19 C18 C17 120.99(15) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.76(15) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 119.97(15) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.15(15) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.43(15) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C24 C23 C1 177.15(17) . . ?
C23 C24 C25 179.0(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_ks596_sq
_database_code_depnum_ccdc_archive 'CCDC 1967590'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H29 B F4 Fe N3 P, 0.5(C H4 O)'
_chemical_formula_sum            'C32.50 H31 B F4 Fe N3 O0.50 P'
_chemical_formula_weight         645.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   10.8315(4)
_cell_length_b                   11.6962(3)
_cell_length_c                   13.5466(4)
_cell_angle_alpha                70.6840(10)
_cell_angle_beta                 75.6120(10)
_cell_angle_gamma                66.9960(10)
_cell_volume                     1476.68(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.55

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.38
_exptl_absorpt_coefficient_mu    0.617
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            23649
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.608
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6808
_reflns_number_gt                6414
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker Instrument Service v2016.1.0.1'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+1.2416P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6808
_refine_ls_number_parameters     387
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.064
_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
Fe Fe 0.51270(2) 0.88722(2) 0.28918(2) 0.01798(7) Uani 1 1 d . . . . .
P P 0.74501(4) 0.89075(4) 0.07119(3) 0.01953(9) Uani 1 1 d . . . . .
N1 N 0.67919(14) 0.70615(14) 0.55442(11) 0.0243(3) Uani 1 1 d . . . . .
N2 N 0.67372(15) 0.61357(14) 0.64236(11) 0.0266(3) Uani 1 1 d . . . . .
N3 N 0.54461(14) 0.62838(13) 0.66832(10) 0.0216(3) Uani 1 1 d . . . . .
C4 C 0.46756(16) 0.72795(15) 0.60063(12) 0.0222(3) Uani 1 1 d . . . . .
H4 H 0.371892 0.756303 0.604490 0.027 Uiso 1 1 calc R U . . .
C5 C 0.55508(16) 0.78029(14) 0.52488(12) 0.0192(3) Uani 1 1 d . . . . .
C11 C 0.52493(17) 0.89187(15) 0.43484(12) 0.0216(3) Uani 1 1 d . . . . .
C12 C 0.6157(2) 0.94913(16) 0.35676(13) 0.0270(3) Uani 1 1 d . . . . .
H12 H 0.711157 0.921217 0.354400 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5376(2) 1.05458(17) 0.28398(14) 0.0357(4) Uani 1 1 d . . . . .
H13 H 0.571877 1.109594 0.224037 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4000(2) 1.06433(17) 0.31541(15) 0.0383(5) Uani 1 1 d . . . . .
H14 H 0.326317 1.127041 0.280269 0.046 Uiso 1 1 calc R U . . .
C15 C 0.39070(19) 0.96405(17) 0.40887(13) 0.0297(4) Uani 1 1 d . . . . .
H15 H 0.310112 0.948092 0.446910 0.036 Uiso 1 1 calc R U . . .
C16 C 0.61984(15) 0.82343(14) 0.15944(11) 0.0184(3) Uani 1 1 d . . . . .
C17 C 0.47815(16) 0.88304(17) 0.14957(13) 0.0247(3) Uani 1 1 d . . . . .
H17 H 0.439298 0.955753 0.095214 0.030 Uiso 1 1 calc R U . . .
C18 C 0.40617(18) 0.81457(19) 0.23505(14) 0.0308(4) Uani 1 1 d . . . . .
H18 H 0.310913 0.833219 0.247365 0.037 Uiso 1 1 calc R U . . .
C19 C 0.50086(18) 0.71343(17) 0.29898(14) 0.0272(3) Uani 1 1 d . . . . .
H19 H 0.479982 0.653244 0.361748 0.033 Uiso 1 1 calc R U . . .
C20 C 0.63231(16) 0.71811(14) 0.25256(12) 0.0210(3) Uani 1 1 d . . . . .
H20 H 0.714611 0.661020 0.278839 0.025 Uiso 1 1 calc R U . . .
C21 C 0.81386(15) 0.79204(15) -0.02361(12) 0.0202(3) Uani 1 1 d . . . . .
C22 C 0.88431(18) 0.84305(18) -0.11842(13) 0.0295(4) Uani 1 1 d . . . . .
H22 H 0.891265 0.925300 -0.130866 0.035 Uiso 1 1 calc R U . . .
C23 C 0.9444(2) 0.7751(2) -0.19481(14) 0.0354(4) Uani 1 1 d . . . . .
H23 H 0.993279 0.810407 -0.258432 0.042 Uiso 1 1 calc R U . . .
C24 C 0.93316(18) 0.65612(19) -0.17844(14) 0.0324(4) Uani 1 1 d . . . . .
H24 H 0.973928 0.609690 -0.230696 0.039 Uiso 1 1 calc R U . . .
C25 C 0.86204(18) 0.60525(18) -0.08528(15) 0.0312(4) Uani 1 1 d . . . . .
H25 H 0.853760 0.523763 -0.073821 0.037 Uiso 1 1 calc R U . . .
C26 C 0.80258(17) 0.67277(17) -0.00828(13) 0.0255(3) Uani 1 1 d . . . . .
H26 H 0.753889 0.637022 0.055256 0.031 Uiso 1 1 calc R U . . .
C27 C 0.88310(16) 0.82281(16) 0.15199(12) 0.0224(3) Uani 1 1 d . . . . .
C28 C 0.95652(17) 0.69167(17) 0.18150(14) 0.0279(3) Uani 1 1 d . . . . .
H28 H 0.938511 0.633555 0.156560 0.034 Uiso 1 1 calc R U . . .
C29 C 1.05570(18) 0.6448(2) 0.24690(15) 0.0354(4) Uani 1 1 d . . . . .
H29 H 1.105137 0.555266 0.266142 0.042 Uiso 1 1 calc R U . . .
C30 C 1.08252(19) 0.7282(2) 0.28395(15) 0.0392(5) Uani 1 1 d . . . . .
H30 H 1.149247 0.695975 0.329637 0.047 Uiso 1 1 calc R U . . .
C31 C 1.0121(2) 0.8584(2) 0.25445(16) 0.0397(5) Uani 1 1 d . . . . .
H31 H 1.030901 0.915794 0.279753 0.048 Uiso 1 1 calc R U . . .
C32 C 0.91345(19) 0.90661(19) 0.18766(14) 0.0312(4) Uani 1 1 d . . . . .
H32 H 0.866912 0.996650 0.166474 0.037 Uiso 1 1 calc R U . . .
C33 C 0.81314(19) 0.7123(2) 0.50227(17) 0.0452(5) Uani 1 1 d . . . . .
H33A H 0.882913 0.641939 0.541967 0.068 Uiso 1 1 calc R U . . .
H33B H 0.818540 0.794918 0.499694 0.068 Uiso 1 1 calc R U . . .
H33C H 0.827535 0.703982 0.430251 0.068 Uiso 1 1 calc R U . . .
C34 C 0.49974(19) 0.54279(16) 0.76619(13) 0.0270(3) Uani 1 1 d . . . . .
H34A H 0.578845 0.467377 0.790818 0.032 Uiso 1 1 calc R U . . .
H34B H 0.435470 0.511151 0.751500 0.032 Uiso 1 1 calc R U . . .
C35 C 0.43226(17) 0.61223(14) 0.85147(12) 0.0217(3) Uani 1 1 d . . . . .
C36 C 0.29300(19) 0.65040(18) 0.87834(14) 0.0313(4) Uani 1 1 d . . . . .
H36 H 0.239485 0.632998 0.842931 0.038 Uiso 1 1 calc R U . . .
C37 C 0.2316(2) 0.7144(2) 0.95740(16) 0.0404(5) Uani 1 1 d . . . . .
H37 H 0.136097 0.740045 0.976117 0.048 Uiso 1 1 calc R U . . .
C38 C 0.3084(2) 0.74080(18) 1.00888(14) 0.0383(5) Uani 1 1 d . . . . .
H38 H 0.265907 0.784469 1.062807 0.046 Uiso 1 1 calc R U . . .
C39 C 0.4472(2) 0.70357(17) 0.98170(14) 0.0331(4) Uani 1 1 d . . . . .
H39 H 0.500224 0.722415 1.016477 0.040 Uiso 1 1 calc R U . . .
C40 C 0.50940(19) 0.63870(16) 0.90373(13) 0.0262(3) Uani 1 1 d . . . . .
H40 H 0.605082 0.612209 0.885907 0.031 Uiso 1 1 calc R U . . .
B B 0.7860(2) 0.3960(2) 0.43894(17) 0.0367(5) Uani 1 1 d . . . . .
F1 F 0.75978(14) 0.39546(14) 0.34496(10) 0.0475(3) Uani 1 1 d . . . . .
F2 F 0.6777(2) 0.4774(2) 0.48583(16) 0.0871(6) Uani 1 1 d . . . . .
F3A F 0.8965(6) 0.4165(8) 0.4320(3) 0.108(2) Uani 0.649(3) 1 d . . P . .
F3B F 0.8788(14) 0.4727(17) 0.3988(7) 0.108(2) Uani 0.351(3) 1 d . . P . .
F4A F 0.7770(3) 0.2771(2) 0.50843(19) 0.0606(5) Uani 0.649(3) 1 d . U P . .
F4B F 0.8767(5) 0.2815(4) 0.4930(4) 0.0606(5) Uani 0.351(3) 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C11 2.0299(15) . ?
Fe C17 2.0363(15) . ?
Fe C15 2.0380(16) . ?
Fe C20 2.0405(15) . ?
Fe C16 2.0419(14) . ?
Fe C19 2.0451(16) . ?
Fe C12 2.0460(16) . ?
Fe C18 2.0471(17) . ?
Fe C14 2.0500(17) . ?
Fe C13 2.0547(17) . ?
P C16 1.8148(16) . ?
P C21 1.8359(16) . ?
P C27 1.8373(16) . ?
N1 N2 1.325(2) . ?
N1 C5 1.359(2) . ?
N1 C33 1.465(2) . ?
N2 N3 1.310(2) . ?
N3 C4 1.345(2) . ?
N3 C34 1.476(2) . ?
C4 C5 1.371(2) . ?
C4 H4 0.9500 . ?
C5 C11 1.452(2) . ?
C11 C15 1.431(2) . ?
C11 C12 1.437(2) . ?
C12 C13 1.416(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.414(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.427(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.433(2) . ?
C16 C17 1.436(2) . ?
C17 C18 1.420(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.420(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.421(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.390(2) . ?
C21 C22 1.396(2) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.394(2) . ?
C27 C32 1.395(2) . ?
C28 C29 1.390(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.505(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.384(2) . ?
C35 C40 1.392(2) . ?
C36 C37 1.391(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
B F3A 1.285(6) . ?
B F2 1.357(3) . ?
B F1 1.374(3) . ?
B F4B 1.406(5) . ?
B F4A 1.423(3) . ?
B F3B 1.491(12) . ?
F3A F3B 0.649(17) . ?
F3A F4B 1.592(8) . ?
F4A F4B 1.067(5) . ?

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
C11 Fe C17 173.41(7) . . ?
C11 Fe C15 41.20(7) . . ?
C17 Fe C15 133.19(7) . . ?
C11 Fe C20 113.79(6) . . ?
C17 Fe C20 68.88(7) . . ?
C15 Fe C20 143.45(7) . . ?
C11 Fe C16 144.54(6) . . ?
C17 Fe C16 41.25(6) . . ?
C15 Fe C16 174.00(6) . . ?
C20 Fe C16 41.10(6) . . ?
C11 Fe C19 109.07(7) . . ?
C17 Fe C19 68.69(7) . . ?
C15 Fe C19 112.32(7) . . ?
C20 Fe C19 40.70(7) . . ?
C16 Fe C19 69.05(6) . . ?
C11 Fe C12 41.27(7) . . ?
C17 Fe C12 144.44(7) . . ?
C15 Fe C12 69.10(8) . . ?
C20 Fe C12 111.02(7) . . ?
C16 Fe C12 114.33(7) . . ?
C19 Fe C12 135.65(7) . . ?
C11 Fe C18 133.73(7) . . ?
C17 Fe C18 40.70(7) . . ?
C15 Fe C18 108.04(8) . . ?
C20 Fe C18 68.42(7) . . ?
C16 Fe C18 68.94(6) . . ?
C19 Fe C18 40.61(8) . . ?
C12 Fe C18 174.72(7) . . ?
C11 Fe C14 68.79(7) . . ?
C17 Fe C14 108.98(7) . . ?
C15 Fe C14 40.85(7) . . ?
C20 Fe C14 175.51(8) . . ?
C16 Fe C14 134.76(7) . . ?
C19 Fe C14 142.84(9) . . ?
C12 Fe C14 68.24(8) . . ?
C18 Fe C14 112.76(8) . . ?
C11 Fe C13 68.68(7) . . ?
C17 Fe C13 113.95(7) . . ?
C15 Fe C13 68.52(8) . . ?
C20 Fe C13 136.40(8) . . ?
C16 Fe C13 110.56(7) . . ?
C19 Fe C13 175.81(8) . . ?
C12 Fe C13 40.39(7) . . ?
C18 Fe C13 143.46(8) . . ?
C14 Fe C13 40.29(9) . . ?
C16 P C21 102.53(7) . . ?
C16 P C27 101.36(7) . . ?
C21 P C27 100.84(7) . . ?
N2 N1 C5 112.67(13) . . ?
N2 N1 C33 117.59(14) . . ?
C5 N1 C33 129.71(15) . . ?
N3 N2 N1 104.18(13) . . ?
N2 N3 C4 112.78(13) . . ?
N2 N3 C34 119.20(13) . . ?
C4 N3 C34 127.96(14) . . ?
N3 C4 C5 106.07(14) . . ?
N3 C4 H4 127.0 . . ?
C5 C4 H4 127.0 . . ?
N1 C5 C4 104.29(13) . . ?
N1 C5 C11 126.72(15) . . ?
C4 C5 C11 128.96(15) . . ?
C15 C11 C12 107.72(15) . . ?
C15 C11 C5 123.03(15) . . ?
C12 C11 C5 129.25(15) . . ?
C15 C11 Fe 69.70(9) . . ?
C12 C11 Fe 69.97(9) . . ?
C5 C11 Fe 124.95(11) . . ?
C13 C12 C11 107.76(17) . . ?
C13 C12 Fe 70.13(10) . . ?
C11 C12 Fe 68.76(9) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
Fe C12 H12 126.6 . . ?
C14 C13 C12 108.59(17) . . ?
C14 C13 Fe 69.68(11) . . ?
C12 C13 Fe 69.48(9) . . ?
C14 C13 H13 125.7 . . ?
C12 C13 H13 125.7 . . ?
Fe C13 H13 126.7 . . ?
C13 C14 C15 108.43(17) . . ?
C13 C14 Fe 70.03(10) . . ?
C15 C14 Fe 69.12(9) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
Fe C14 H14 126.6 . . ?
C14 C15 C11 107.49(17) . . ?
C14 C15 Fe 70.03(10) . . ?
C11 C15 Fe 69.09(9) . . ?
C14 C15 H15 126.3 . . ?
C11 C15 H15 126.3 . . ?
Fe C15 H15 126.2 . . ?
C20 C16 C17 106.93(14) . . ?
C20 C16 P 130.98(12) . . ?
C17 C16 P 121.82(12) . . ?
C20 C16 Fe 69.40(8) . . ?
C17 C16 Fe 69.17(8) . . ?
P C16 Fe 121.74(8) . . ?
C18 C17 C16 108.23(15) . . ?
C18 C17 Fe 70.06(9) . . ?
C16 C17 Fe 69.58(8) . . ?
C18 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
Fe C17 H17 126.0 . . ?
C17 C18 C19 108.35(15) . . ?
C17 C18 Fe 69.24(9) . . ?
C19 C18 Fe 69.62(9) . . ?
C17 C18 H18 125.8 . . ?
C19 C18 H18 125.8 . . ?
Fe C18 H18 126.9 . . ?
C18 C19 C20 107.97(15) . . ?
C18 C19 Fe 69.77(10) . . ?
C20 C19 Fe 69.47(9) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Fe C19 H19 126.3 . . ?
C19 C20 C16 108.52(14) . . ?
C19 C20 Fe 69.82(9) . . ?
C16 C20 Fe 69.50(8) . . ?
C19 C20 H20 125.7 . . ?
C16 C20 H20 125.7 . . ?
Fe C20 H20 126.5 . . ?
C26 C21 C22 118.45(15) . . ?
C26 C21 P 125.77(12) . . ?
C22 C21 P 115.78(13) . . ?
C23 C22 C21 120.87(17) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.17(17) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.49(17) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.44(17) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.57(16) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C32 118.52(16) . . ?
C28 C27 P 123.31(13) . . ?
C32 C27 P 118.15(13) . . ?
C29 C28 C27 120.88(17) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 120.13(19) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 119.78(17) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.51(18) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 120.14(18) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 111.07(13) . . ?
N3 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
N3 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C40 119.53(16) . . ?
C36 C35 C34 120.23(15) . . ?
C40 C35 C34 120.25(16) . . ?
C35 C36 C37 119.77(17) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 120.55(19) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 119.75(18) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.12(17) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C35 120.27(17) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
F3A B F2 112.4(4) . . ?
F3A B F1 114.2(3) . . ?
F2 B F1 110.75(19) . . ?
F3A B F4B 72.4(4) . . ?
F2 B F4B 124.9(3) . . ?
F1 B F4B 116.3(3) . . ?
F3A B F4A 115.8(3) . . ?
F2 B F4A 98.8(2) . . ?
F1 B F4A 103.6(2) . . ?
F4B B F4A 44.3(2) . . ?
F3A B F3B 25.7(6) . . ?
F2 B F3B 100.7(8) . . ?
F1 B F3B 100.0(4) . . ?
F4B B F3B 97.8(6) . . ?
F4A B F3B 141.5(5) . . ?
F3B F3A B 95.1(14) . . ?
F3B F3A F4B 151.5(16) . . ?
B F3A F4B 57.3(3) . . ?
F3A F3B B 59.2(13) . . ?
F4B F4A B 67.0(3) . . ?
F4A F4B B 68.7(3) . . ?
F4A F4B F3A 118.1(4) . . ?
B F4B F3A 50.3(3) . . ?

_refine_diff_density_max         1.000
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.058





#===END


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

data_ks584
_database_code_depnum_ccdc_archive 'CCDC 1967589'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-02 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         'C24 H20 Fe O P, F6 Sb'
_chemical_formula_sum            'C24 H20 F6 Fe O P Sb'
_chemical_formula_weight         646.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.2664(3)
_cell_length_b                   10.9013(4)
_cell_length_c                   11.7032(4)
_cell_angle_alpha                100.5370(10)
_cell_angle_beta                 102.1360(10)
_cell_angle_gamma                90.5090(10)
_cell_volume                     1134.92(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.03

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.86
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.859

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            21055
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         26.045
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4494
_reflns_number_gt                4105
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_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       'Bruker Instrument Service vV6.2.1'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+1.3755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4494
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0538
_refine_ls_wR_factor_gt          0.0522
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
Fe Fe 0.77811(3) 0.65950(3) 0.40656(3) 0.01422(7) Uani 1 1 d . . . . .
P P 0.45008(6) 0.65129(5) 0.22922(5) 0.01325(11) Uani 1 1 d . . . . .
O O 0.69407(17) 0.46474(15) 0.09003(14) 0.0224(3) Uani 1 1 d . . . . .
C1 C 0.8285(2) 0.61751(19) 0.24560(18) 0.0153(4) Uani 1 1 d . . . . .
C2 C 0.9098(2) 0.5407(2) 0.3213(2) 0.0191(4) Uani 1 1 d . . . . .
H2 H 0.9046 0.4520 0.3079 0.023 Uiso 1 1 calc R U . . .
C3 C 0.9995(2) 0.6215(2) 0.4200(2) 0.0220(5) Uani 1 1 d . . . . .
H3 H 1.0646 0.5959 0.4848 0.026 Uiso 1 1 calc R U . . .
C4 C 0.9758(2) 0.7467(2) 0.4060(2) 0.0225(5) Uani 1 1 d . . . . .
H4 H 1.0227 0.8190 0.4596 0.027 Uiso 1 1 calc R U . . .
C5 C 0.8705(2) 0.7462(2) 0.29858(19) 0.0184(4) Uani 1 1 d . . . . .
H5 H 0.8345 0.8173 0.2675 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5554(2) 0.65983(19) 0.37714(18) 0.0157(4) Uani 1 1 d . . . . .
C7 C 0.6079(2) 0.5559(2) 0.43232(19) 0.0182(4) Uani 1 1 d . . . . .
H7 H 0.5844 0.4698 0.4000 0.022 Uiso 1 1 calc R U . . .
C8 C 0.7018(3) 0.6067(2) 0.54425(19) 0.0220(5) Uani 1 1 d . . . . .
H8 H 0.7519 0.5599 0.6001 0.026 Uiso 1 1 calc R U . . .
C9 C 0.7081(3) 0.7391(2) 0.5587(2) 0.0245(5) Uani 1 1 d . . . . .
H9 H 0.7629 0.7953 0.6259 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6192(2) 0.7733(2) 0.45635(19) 0.0210(5) Uani 1 1 d . . . . .
H10 H 0.6045 0.8560 0.4425 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3366(2) 0.78261(19) 0.22147(19) 0.0169(4) Uani 1 1 d . . . . .
C12 C 0.2827(2) 0.8388(2) 0.3198(2) 0.0209(5) Uani 1 1 d . . . . .
H12 H 0.3103 0.8109 0.3933 0.025 Uiso 1 1 calc R U . . .
C13 C 0.1879(3) 0.9362(2) 0.3091(2) 0.0255(5) Uani 1 1 d . . . . .
H13 H 0.1508 0.9754 0.3758 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1473(3) 0.9762(2) 0.2017(2) 0.0270(5) Uani 1 1 d . . . . .
H14 H 0.0821 1.0425 0.1950 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2010(3) 0.9203(2) 0.1044(2) 0.0280(5) Uani 1 1 d . . . . .
H15 H 0.1733 0.9487 0.0311 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2954(3) 0.8229(2) 0.1133(2) 0.0233(5) Uani 1 1 d . . . . .
H16 H 0.3317 0.7838 0.0462 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3332(2) 0.51048(19) 0.18254(18) 0.0152(4) Uani 1 1 d . . . . .
C18 C 0.1798(2) 0.5193(2) 0.15434(19) 0.0188(4) Uani 1 1 d . . . . .
H18 H 0.1378 0.5988 0.1637 0.023 Uiso 1 1 calc R U . . .
C19 C 0.0890(2) 0.4114(2) 0.1127(2) 0.0233(5) Uani 1 1 d . . . . .
H19 H -0.0152 0.4170 0.0937 0.028 Uiso 1 1 calc R U . . .
C20 C 0.1503(3) 0.2955(2) 0.0987(2) 0.0266(5) Uani 1 1 d . . . . .
H20 H 0.0879 0.2221 0.0686 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3023(3) 0.2862(2) 0.1284(2) 0.0247(5) Uani 1 1 d . . . . .
H21 H 0.3435 0.2064 0.1197 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3942(2) 0.3929(2) 0.17049(19) 0.0186(4) Uani 1 1 d . . . . .
H22 H 0.4982 0.3863 0.1912 0.022 Uiso 1 1 calc R U . . .
C23 C 0.7014(2) 0.5703(2) 0.14821(18) 0.0155(4) Uani 1 1 d . . . . .
C24 C 0.5731(2) 0.6561(2) 0.12717(18) 0.0158(4) Uani 1 1 d . . . . .
H24A H 0.5159 0.6308 0.0443 0.019 Uiso 1 1 calc R U . . .
H24B H 0.6128 0.7429 0.1370 0.019 Uiso 1 1 calc R U . . .
Sb Sb 0.71870(2) 0.11447(2) 0.26910(2) 0.02583(6) Uani 1 1 d . . . . .
F2 F 0.6922(2) 0.25479(16) 0.38062(16) 0.0510(5) Uani 1 1 d . . . . .
F4 F 0.7484(3) -0.02550(16) 0.15849(15) 0.0587(6) Uani 1 1 d . . . . .
F3 F 0.6196(2) 0.18727(19) 0.14562(16) 0.0595(6) Uani 1 1 d . . . . .
F5 F 0.8214(3) 0.03954(16) 0.39158(17) 0.0756(8) Uani 1 1 d . . . . .
F6 F 0.8962(2) 0.1896(2) 0.2613(3) 0.0884(9) Uani 1 1 d . . . . .
F1 F 0.5455(3) 0.0400(3) 0.2819(2) 0.0882(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C1 2.008(2) . ?
Fe C6 2.020(2) . ?
Fe C5 2.025(2) . ?
Fe C7 2.036(2) . ?
Fe C10 2.043(2) . ?
Fe C2 2.057(2) . ?
Fe C4 2.058(2) . ?
Fe C8 2.059(2) . ?
Fe C9 2.068(2) . ?
Fe C3 2.076(2) . ?
P C6 1.785(2) . ?
P C11 1.788(2) . ?
P C17 1.801(2) . ?
P C24 1.822(2) . ?
O C23 1.218(3) . ?
C1 C2 1.434(3) . ?
C1 C5 1.440(3) . ?
C1 C23 1.470(3) . ?
C2 C3 1.418(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.441(3) . ?
C6 C7 1.443(3) . ?
C7 C8 1.423(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.392(3) . ?
C11 C16 1.395(3) . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.399(3) . ?
C17 C22 1.401(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.527(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
Sb F1 1.838(2) . ?
Sb F3 1.8537(16) . ?
Sb F6 1.857(2) . ?
Sb F5 1.8696(17) . ?
Sb F2 1.8747(17) . ?
Sb F4 1.8748(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe C6 106.25(8) . . ?
C1 Fe C5 41.84(8) . . ?
C6 Fe C5 115.14(9) . . ?
C1 Fe C7 116.21(9) . . ?
C6 Fe C7 41.68(8) . . ?
C5 Fe C7 149.78(9) . . ?
C1 Fe C10 128.01(9) . . ?
C6 Fe C10 41.55(8) . . ?
C5 Fe C10 105.86(9) . . ?
C7 Fe C10 69.80(9) . . ?
C1 Fe C2 41.30(8) . . ?
C6 Fe C2 129.27(9) . . ?
C5 Fe C2 69.51(9) . . ?
C7 Fe C2 108.24(9) . . ?
C10 Fe C2 167.93(9) . . ?
C1 Fe C4 68.89(9) . . ?
C6 Fe C4 149.12(9) . . ?
C5 Fe C4 40.66(9) . . ?
C7 Fe C4 168.39(9) . . ?
C10 Fe C4 116.17(9) . . ?
C2 Fe C4 68.09(9) . . ?
C1 Fe C8 150.65(9) . . ?
C6 Fe C8 68.81(9) . . ?
C5 Fe C8 167.15(9) . . ?
C7 Fe C8 40.68(9) . . ?
C10 Fe C8 68.41(9) . . ?
C2 Fe C8 118.38(9) . . ?
C4 Fe C8 130.30(9) . . ?
C1 Fe C9 166.87(9) . . ?
C6 Fe C9 68.60(9) . . ?
C5 Fe C9 128.16(9) . . ?
C7 Fe C9 68.59(9) . . ?
C10 Fe C9 40.31(9) . . ?
C2 Fe C9 151.06(9) . . ?
C4 Fe C9 108.91(9) . . ?
C8 Fe C9 40.28(9) . . ?
C1 Fe C3 68.51(9) . . ?
C6 Fe C3 168.39(9) . . ?
C5 Fe C3 68.44(9) . . ?
C7 Fe C3 130.18(9) . . ?
C10 Fe C3 149.78(9) . . ?
C2 Fe C3 40.15(9) . . ?
C4 Fe C3 40.13(9) . . ?
C8 Fe C3 110.31(9) . . ?
C9 Fe C3 118.75(9) . . ?
C6 P C11 110.38(10) . . ?
C6 P C17 110.57(10) . . ?
C11 P C17 108.73(10) . . ?
C6 P C24 110.10(10) . . ?
C11 P C24 107.10(10) . . ?
C17 P C24 109.89(10) . . ?
C2 C1 C5 108.08(18) . . ?
C2 C1 C23 123.48(19) . . ?
C5 C1 C23 126.99(19) . . ?
C2 C1 Fe 71.15(12) . . ?
C5 C1 Fe 69.69(12) . . ?
C23 C1 Fe 114.07(14) . . ?
C3 C2 C1 107.43(19) . . ?
C3 C2 Fe 70.65(13) . . ?
C1 C2 Fe 67.55(12) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Fe C2 H2 127.1 . . ?
C2 C3 C4 108.59(19) . . ?
C2 C3 Fe 69.20(12) . . ?
C4 C3 Fe 69.28(13) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe C3 H3 127.4 . . ?
C3 C4 C5 108.8(2) . . ?
C3 C4 Fe 70.59(13) . . ?
C5 C4 Fe 68.41(12) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
Fe C4 H4 127.0 . . ?
C4 C5 C1 107.14(19) . . ?
C4 C5 Fe 70.93(12) . . ?
C1 C5 Fe 68.46(11) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Fe C5 H5 125.7 . . ?
C10 C6 C7 108.03(19) . . ?
C10 C6 P 124.92(16) . . ?
C7 C6 P 126.57(16) . . ?
C10 C6 Fe 70.10(12) . . ?
C7 C6 Fe 69.75(12) . . ?
P C6 Fe 119.60(11) . . ?
C8 C7 C6 107.03(19) . . ?
C8 C7 Fe 70.52(12) . . ?
C6 C7 Fe 68.57(12) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
Fe C7 H7 126.0 . . ?
C9 C8 C7 108.8(2) . . ?
C9 C8 Fe 70.19(13) . . ?
C7 C8 Fe 68.80(12) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
Fe C8 H8 127.0 . . ?
C10 C9 C8 108.7(2) . . ?
C10 C9 Fe 68.92(13) . . ?
C8 C9 Fe 69.53(13) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
Fe C9 H9 127.5 . . ?
C9 C10 C6 107.4(2) . . ?
C9 C10 Fe 70.76(13) . . ?
C6 C10 Fe 68.36(12) . . ?
C9 C10 H10 126.3 . . ?
C6 C10 H10 126.3 . . ?
Fe C10 H10 126.2 . . ?
C12 C11 C16 120.5(2) . . ?
C12 C11 P 120.49(17) . . ?
C16 C11 P 118.90(16) . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 119.5(2) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C18 C17 C22 119.81(19) . . ?
C18 C17 P 119.29(16) . . ?
C22 C17 P 120.86(16) . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.3(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 119.8(2) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
O C23 C1 121.95(19) . . ?
O C23 C24 120.64(19) . . ?
C1 C23 C24 117.30(18) . . ?
C23 C24 P 112.28(14) . . ?
C23 C24 H24A 109.1 . . ?
P C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
P C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
F1 Sb F3 91.30(12) . . ?
F1 Sb F6 178.16(13) . . ?
F3 Sb F6 90.36(12) . . ?
F1 Sb F5 89.41(12) . . ?
F3 Sb F5 178.78(10) . . ?
F6 Sb F5 88.95(13) . . ?
F1 Sb F2 90.57(11) . . ?
F3 Sb F2 90.67(8) . . ?
F6 Sb F2 88.63(10) . . ?
F5 Sb F2 90.32(8) . . ?
F1 Sb F4 90.19(11) . . ?
F3 Sb F4 89.82(8) . . ?
F6 Sb F4 90.60(11) . . ?
F5 Sb F4 89.18(8) . . ?
F2 Sb F4 179.09(9) . . ?

_refine_diff_density_max         0.954
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_mo_ks635
_database_code_depnum_ccdc_archive 'CCDC 1967596'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-02 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         'C31 H29 B Fe N3 P'
_chemical_formula_sum            'C31 H29 B Fe N3 P'
_chemical_formula_weight         541.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   13.8591(5)
_cell_length_b                   14.5835(5)
_cell_length_c                   15.1414(6)
_cell_angle_alpha                73.9520(10)
_cell_angle_beta                 69.7590(10)
_cell_angle_gamma                69.4910(10)
_cell_volume                     2647.03(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9778
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             1128

_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.656
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            60951
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.279
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12155
_reflns_number_gt                10423
_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       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+1.2639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12155
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Fe1 Fe 0.79072(2) 0.72194(2) 0.09071(2) 0.01600(5) Uani 1 1 d . . . . .
B1 B 0.63078(13) 0.66139(14) 0.39516(13) 0.0281(4) Uani 1 1 d . . . . .
H1B H 0.574686 0.737060 0.397455 0.034 Uiso 1 1 d R U . . .
H2B H 0.639786 0.618860 0.463855 0.034 Uiso 1 1 d R U . . .
H3B H 0.618787 0.624960 0.350455 0.034 Uiso 1 1 d R U . . .
P1 P 0.76673(3) 0.68729(2) 0.33405(2) 0.01609(7) Uani 1 1 d . . . . .
N11 N 0.72050(9) 0.77196(8) -0.09368(8) 0.0191(2) Uani 1 1 d . . . . .
N12 N 0.78440(10) 0.79155(9) -0.18267(9) 0.0216(2) Uani 1 1 d . . . . .
N13 N 0.72360(10) 0.86264(9) -0.23194(9) 0.0232(3) Uani 1 1 d . . . . .
C14 C 0.62137(11) 0.88797(10) -0.17460(11) 0.0213(3) Uani 1 1 d . . . . .
C15 C 0.61888(11) 0.83058(11) -0.08616(11) 0.0239(3) Uani 1 1 d . . . . .
H15 H 0.558837 0.831617 -0.031301 0.029 Uiso 1 1 calc R U . . .
C111 C 0.76220(11) 0.69794(10) -0.02251(10) 0.0204(3) Uani 1 1 d . . . . .
C112 C 0.69921(13) 0.65431(11) 0.06386(11) 0.0264(3) Uani 1 1 d . . . . .
H112 H 0.623215 0.669742 0.084333 0.032 Uiso 1 1 calc R U . . .
C113 C 0.77186(14) 0.58297(11) 0.11388(12) 0.0285(3) Uani 1 1 d . . . . .
H113 H 0.752569 0.541924 0.174079 0.034 Uiso 1 1 calc R U . . .
C114 C 0.87779(13) 0.58352(11) 0.05874(11) 0.0283(3) Uani 1 1 d . . . . .
H114 H 0.941430 0.542883 0.075783 0.034 Uiso 1 1 calc R U . . .
C115 C 0.87282(12) 0.65552(11) -0.02689(11) 0.0244(3) Uani 1 1 d . . . . .
H115 H 0.931686 0.671793 -0.076778 0.029 Uiso 1 1 calc R U . . .
C116 C 0.77815(11) 0.75878(10) 0.21574(10) 0.0187(3) Uani 1 1 d . . . . .
C117 C 0.87493(12) 0.77155(11) 0.14544(10) 0.0241(3) Uani 1 1 d . . . . .
H117 H 0.945615 0.738576 0.150993 0.029 Uiso 1 1 calc R U . . .
C118 C 0.84700(14) 0.84218(11) 0.06574(11) 0.0292(3) Uani 1 1 d . . . . .
H118 H 0.895824 0.864972 0.009088 0.035 Uiso 1 1 calc R U . . .
C119 C 0.73389(14) 0.87268(11) 0.08541(11) 0.0302(3) Uani 1 1 d . . . . .
H119 H 0.693797 0.919092 0.044025 0.036 Uiso 1 1 calc R U . . .
C120 C 0.69060(12) 0.82176(10) 0.17794(11) 0.0252(3) Uani 1 1 d . . . . .
H120 H 0.616689 0.828402 0.209083 0.030 Uiso 1 1 calc R U . . .
C121 C 0.79554(10) 0.75910(10) 0.39753(10) 0.0186(3) Uani 1 1 d . . . . .
C122 C 0.80240(12) 0.85588(11) 0.35880(11) 0.0245(3) Uani 1 1 d . . . . .
H122 H 0.792719 0.885939 0.297081 0.029 Uiso 1 1 calc R U . . .
C123 C 0.82348(13) 0.90850(12) 0.41074(13) 0.0311(4) Uani 1 1 d . . . . .
H123 H 0.828117 0.974459 0.384233 0.037 Uiso 1 1 calc R U . . .
C124 C 0.83763(13) 0.86546(13) 0.50026(13) 0.0329(4) Uani 1 1 d . . . . .
H124 H 0.852980 0.901359 0.534948 0.039 Uiso 1 1 calc R U . . .
C125 C 0.82949(14) 0.77012(13) 0.53956(12) 0.0345(4) Uani 1 1 d . . . . .
H125 H 0.838074 0.740995 0.601765 0.041 Uiso 1 1 calc R U . . .
C126 C 0.80885(13) 0.71664(12) 0.48873(11) 0.0285(3) Uani 1 1 d . . . . .
H126 H 0.803759 0.650932 0.516059 0.034 Uiso 1 1 calc R U . . .
C127 C 0.88107(11) 0.57802(10) 0.32154(10) 0.0181(3) Uani 1 1 d . . . . .
C128 C 0.98298(11) 0.58224(11) 0.31308(11) 0.0246(3) Uani 1 1 d . . . . .
H128 H 0.991476 0.640525 0.322246 0.029 Uiso 1 1 calc R U . . .
C129 C 1.07194(12) 0.50182(12) 0.29136(12) 0.0314(3) Uani 1 1 d . . . . .
H129 H 1.141166 0.504894 0.285883 0.038 Uiso 1 1 calc R U . . .
C130 C 1.05951(14) 0.41702(12) 0.27767(12) 0.0337(4) Uani 1 1 d . . . . .
H130 H 1.120727 0.363046 0.259976 0.040 Uiso 1 1 calc R U . . .
C131 C 0.95836(14) 0.41052(11) 0.28965(12) 0.0309(3) Uani 1 1 d . . . . .
H131 H 0.950155 0.351341 0.282151 0.037 Uiso 1 1 calc R U . . .
C132 C 0.86873(12) 0.49041(10) 0.31262(11) 0.0239(3) Uani 1 1 d . . . . .
H132 H 0.799188 0.485323 0.322229 0.029 Uiso 1 1 calc R U . . .
C134 C 0.53175(13) 0.96682(11) -0.20903(12) 0.0276(3) Uani 1 1 d . . . . .
H13A H 0.555494 1.027261 -0.241823 0.033 Uiso 1 1 calc R U . . .
H13B H 0.469954 0.984232 -0.153080 0.033 Uiso 1 1 calc R U . . .
C135 C 0.49562(11) 0.93526(10) -0.27680(10) 0.0212(3) Uani 1 1 d . . . . .
C136 C 0.56129(12) 0.92430(12) -0.36813(11) 0.0286(3) Uani 1 1 d . . . . .
H136 H 0.628431 0.938315 -0.388483 0.034 Uiso 1 1 calc R U . . .
C137 C 0.53082(14) 0.89335(13) -0.43008(13) 0.0351(4) Uani 1 1 d . . . . .
H137 H 0.577176 0.885617 -0.492314 0.042 Uiso 1 1 calc R U . . .
C138 C 0.43321(15) 0.87363(12) -0.40177(14) 0.0374(4) Uani 1 1 d . . . . .
H138 H 0.412088 0.852445 -0.444413 0.045 Uiso 1 1 calc R U . . .
C139 C 0.36673(14) 0.88473(13) -0.31180(14) 0.0392(4) Uani 1 1 d . . . . .
H139 H 0.299625 0.870767 -0.292114 0.047 Uiso 1 1 calc R U . . .
C140 C 0.39678(12) 0.91628(12) -0.24914(12) 0.0307(3) Uani 1 1 d . . . . .
H140 H 0.349689 0.924877 -0.187324 0.037 Uiso 1 1 calc R U . . .
Fe2 Fe 0.80219(2) 0.21740(2) 0.59641(2) 0.01509(5) Uani 1 1 d . . . . .
B2 B 0.63074(13) 0.13764(14) 0.87902(13) 0.0272(4) Uani 1 1 d . . . . .
H4B H 0.566254 0.215014 0.879842 0.033 Uiso 1 1 d R U . . .
H5B H 0.620054 0.095814 0.952142 0.033 Uiso 1 1 d R U . . .
H6B H 0.635554 0.096514 0.821242 0.033 Uiso 1 1 d R U . . .
P2 P 0.76315(3) 0.17083(3) 0.84260(2) 0.01656(7) Uani 1 1 d . . . . .
N21 N 0.71910(9) 0.28007(8) 0.41594(8) 0.0177(2) Uani 1 1 d . . . . .
N22 N 0.77429(10) 0.29084(9) 0.32240(8) 0.0219(2) Uani 1 1 d . . . . .
N23 N 0.71126(10) 0.36405(9) 0.27698(9) 0.0239(3) Uani 1 1 d . . . . .
C24 C 0.61600(11) 0.39932(10) 0.34087(10) 0.0198(3) Uani 1 1 d . . . . .
C25 C 0.62064(11) 0.34623(11) 0.42975(10) 0.0213(3) Uani 1 1 d . . . . .
H25 H 0.566475 0.354058 0.488526 0.026 Uiso 1 1 calc R U . . .
C211 C 0.76300(11) 0.20351(10) 0.48405(10) 0.0184(3) Uani 1 1 d . . . . .
C212 C 0.70188(12) 0.15805(10) 0.57083(10) 0.0218(3) Uani 1 1 d . . . . .
H212 H 0.625943 0.175161 0.594346 0.026 Uiso 1 1 calc R U . . .
C213 C 0.77645(13) 0.08210(10) 0.61552(11) 0.0247(3) Uani 1 1 d . . . . .
H213 H 0.758712 0.038914 0.674619 0.030 Uiso 1 1 calc R U . . .
C214 C 0.88174(13) 0.08146(11) 0.55728(11) 0.0261(3) Uani 1 1 d . . . . .
H214 H 0.946239 0.038004 0.570997 0.031 Uiso 1 1 calc R U . . .
C215 C 0.87459(12) 0.15706(11) 0.47456(10) 0.0223(3) Uani 1 1 d . . . . .
H215 H 0.932577 0.173221 0.423398 0.027 Uiso 1 1 calc R U . . .
C216 C 0.79121(11) 0.24436(10) 0.72541(9) 0.0170(3) Uani 1 1 d . . . . .
C217 C 0.89360(11) 0.24750(11) 0.65939(10) 0.0204(3) Uani 1 1 d . . . . .
H217 H 0.961348 0.206258 0.667607 0.024 Uiso 1 1 calc R U . . .
C218 C 0.87586(12) 0.32351(11) 0.57914(11) 0.0247(3) Uani 1 1 d . . . . .
H218 H 0.929826 0.341757 0.524618 0.030 Uiso 1 1 calc R U . . .
C219 C 0.76368(12) 0.36710(10) 0.59486(11) 0.0248(3) Uani 1 1 d . . . . .
H219 H 0.729711 0.419716 0.552669 0.030 Uiso 1 1 calc R U . . .
C220 C 0.71078(11) 0.31881(10) 0.68430(10) 0.0208(3) Uani 1 1 d . . . . .
H220 H 0.635449 0.333157 0.712115 0.025 Uiso 1 1 calc R U . . .
C221 C 0.76265(11) 0.24517(10) 0.92114(10) 0.0189(3) Uani 1 1 d . . . . .
C222 C 0.69596(13) 0.23883(11) 1.01471(10) 0.0263(3) Uani 1 1 d . . . . .
H222 H 0.650222 0.196799 1.036349 0.032 Uiso 1 1 calc R U . . .
C223 C 0.69636(14) 0.29383(12) 1.07618(11) 0.0306(3) Uani 1 1 d . . . . .
H223 H 0.650779 0.289286 1.139719 0.037 Uiso 1 1 calc R U . . .
C224 C 0.76268(13) 0.35512(11) 1.04544(11) 0.0290(3) Uani 1 1 d . . . . .
H224 H 0.763928 0.391454 1.088140 0.035 Uiso 1 1 calc R U . . .
C225 C 0.82723(13) 0.36337(12) 0.95229(12) 0.0286(3) Uani 1 1 d . . . . .
H225 H 0.871910 0.406377 0.930693 0.034 Uiso 1 1 calc R U . . .
C226 C 0.82698(12) 0.30899(11) 0.89019(11) 0.0241(3) Uani 1 1 d . . . . .
H226 H 0.871055 0.315474 0.826136 0.029 Uiso 1 1 calc R U . . .
C227 C 0.88104(11) 0.06405(10) 0.84218(10) 0.0186(3) Uani 1 1 d . . . . .
C228 C 0.96801(12) 0.06348(11) 0.86885(12) 0.0294(3) Uani 1 1 d . . . . .
H228 H 0.965765 0.119334 0.890962 0.035 Uiso 1 1 calc R U . . .
C229 C 1.05823(13) -0.01882(12) 0.86315(14) 0.0363(4) Uani 1 1 d . . . . .
H229 H 1.117136 -0.018780 0.881577 0.044 Uiso 1 1 calc R U . . .
C230 C 1.06268(13) -0.10039(12) 0.83094(12) 0.0328(4) Uani 1 1 d . . . . .
H230 H 1.124908 -0.155784 0.826110 0.039 Uiso 1 1 calc R U . . .
C231 C 0.97583(14) -0.10109(11) 0.80567(11) 0.0309(3) Uani 1 1 d . . . . .
H231 H 0.978508 -0.157194 0.783675 0.037 Uiso 1 1 calc R U . . .
C232 C 0.88510(13) -0.02008(11) 0.81243(11) 0.0248(3) Uani 1 1 d . . . . .
H232 H 0.825182 -0.021829 0.796674 0.030 Uiso 1 1 calc R U . . .
C234 C 0.52631(12) 0.48180(11) 0.31074(11) 0.0247(3) Uani 1 1 d . . . . .
H23A H 0.554728 0.537944 0.270594 0.030 Uiso 1 1 calc R U . . .
H23B H 0.471897 0.505466 0.368467 0.030 Uiso 1 1 calc R U . . .
C235 C 0.47219(11) 0.45273(10) 0.25545(10) 0.0192(3) Uani 1 1 d . . . . .
C236 C 0.46149(11) 0.50777(11) 0.16682(11) 0.0236(3) Uani 1 1 d . . . . .
H236 H 0.490588 0.562694 0.139799 0.028 Uiso 1 1 calc R U . . .
C237 C 0.40899(12) 0.48378(12) 0.11719(12) 0.0297(3) Uani 1 1 d . . . . .
H237 H 0.401813 0.522429 0.056789 0.036 Uiso 1 1 calc R U . . .
C238 C 0.36706(13) 0.40361(13) 0.15558(13) 0.0338(4) Uani 1 1 d . . . . .
H238 H 0.330695 0.387176 0.121855 0.041 Uiso 1 1 calc R U . . .
C239 C 0.37824(13) 0.34749(12) 0.24315(14) 0.0337(4) Uani 1 1 d . . . . .
H239 H 0.350536 0.291659 0.269070 0.040 Uiso 1 1 calc R U . . .
C240 C 0.42963(12) 0.37199(11) 0.29360(11) 0.0261(3) Uani 1 1 d . . . . .
H240 H 0.435839 0.333631 0.354330 0.031 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
Fe1 C111 2.0286(14) . ?
Fe1 C117 2.0406(14) . ?
Fe1 C120 2.0416(14) . ?
Fe1 C116 2.0424(14) . ?
Fe1 C115 2.0453(14) . ?
Fe1 C119 2.0474(15) . ?
Fe1 C114 2.0481(14) . ?
Fe1 C112 2.0499(15) . ?
Fe1 C113 2.0527(14) . ?
Fe1 C118 2.0528(15) . ?
B1 P1 1.9100(17) . ?
B1 H1B 1.1067 . ?
B1 H2B 1.0775 . ?
B1 H3B 1.0519 . ?
P1 C116 1.7911(14) . ?
P1 C127 1.8101(14) . ?
P1 C121 1.8152(14) . ?
N11 N12 1.3492(17) . ?
N11 C15 1.3514(18) . ?
N11 C111 1.4182(17) . ?
N12 N13 1.3179(17) . ?
N13 C14 1.3627(19) . ?
C14 C15 1.365(2) . ?
C14 C134 1.5008(19) . ?
C15 H15 0.9500 . ?
C111 C112 1.420(2) . ?
C111 C115 1.423(2) . ?
C112 C113 1.424(2) . ?
C112 H112 0.9500 . ?
C113 C114 1.417(2) . ?
C113 H113 0.9500 . ?
C114 C115 1.431(2) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 C117 1.430(2) . ?
C116 C120 1.4327(19) . ?
C117 C118 1.423(2) . ?
C117 H117 0.9500 . ?
C118 C119 1.416(2) . ?
C118 H118 0.9500 . ?
C119 C120 1.425(2) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.394(2) . ?
C121 C126 1.396(2) . ?
C122 C123 1.394(2) . ?
C122 H122 0.9500 . ?
C123 C124 1.377(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.381(2) . ?
C124 H124 0.9500 . ?
C125 C126 1.387(2) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 C132 1.3945(19) . ?
C127 C128 1.3950(19) . ?
C128 C129 1.387(2) . ?
C128 H128 0.9500 . ?
C129 C130 1.385(2) . ?
C129 H129 0.9500 . ?
C130 C131 1.384(2) . ?
C130 H130 0.9500 . ?
C131 C132 1.390(2) . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
C134 C135 1.515(2) . ?
C134 H13A 0.9900 . ?
C134 H13B 0.9900 . ?
C135 C136 1.384(2) . ?
C135 C140 1.390(2) . ?
C136 C137 1.380(2) . ?
C136 H136 0.9500 . ?
C137 C138 1.378(3) . ?
C137 H137 0.9500 . ?
C138 C139 1.371(3) . ?
C138 H138 0.9500 . ?
C139 C140 1.391(2) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
Fe2 C211 2.0340(13) . ?
Fe2 C214 2.0402(14) . ?
Fe2 C217 2.0407(13) . ?
Fe2 C216 2.0421(13) . ?
Fe2 C220 2.0426(14) . ?
Fe2 C215 2.0452(14) . ?
Fe2 C218 2.0504(14) . ?
Fe2 C213 2.0518(14) . ?
Fe2 C219 2.0532(14) . ?
Fe2 C212 2.0573(14) . ?
B2 P2 1.9184(16) . ?
B2 H4B 1.1685 . ?
B2 H5B 1.0938 . ?
B2 H6B 1.1624 . ?
P2 C216 1.7923(14) . ?
P2 C221 1.8144(14) . ?
P2 C227 1.8194(14) . ?
N21 N22 1.3517(16) . ?
N21 C25 1.3521(17) . ?
N21 C211 1.4149(17) . ?
N22 N23 1.3162(17) . ?
N23 C24 1.3634(19) . ?
C24 C25 1.365(2) . ?
C24 C234 1.4971(19) . ?
C25 H25 0.9500 . ?
C211 C212 1.423(2) . ?
C211 C215 1.4273(19) . ?
C212 C213 1.421(2) . ?
C212 H212 0.9500 . ?
C213 C214 1.418(2) . ?
C213 H213 0.9500 . ?
C214 C215 1.428(2) . ?
C214 H214 0.9500 . ?
C215 H215 0.9500 . ?
C216 C217 1.4331(19) . ?
C216 C220 1.4378(18) . ?
C217 C218 1.427(2) . ?
C217 H217 0.9500 . ?
C218 C219 1.419(2) . ?
C218 H218 0.9500 . ?
C219 C220 1.420(2) . ?
C219 H219 0.9500 . ?
C220 H220 0.9500 . ?
C221 C226 1.390(2) . ?
C221 C222 1.397(2) . ?
C222 C223 1.389(2) . ?
C222 H222 0.9500 . ?
C223 C224 1.382(2) . ?
C223 H223 0.9500 . ?
C224 C225 1.383(2) . ?
C224 H224 0.9500 . ?
C225 C226 1.389(2) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C227 C228 1.394(2) . ?
C227 C232 1.397(2) . ?
C228 C229 1.394(2) . ?
C228 H228 0.9500 . ?
C229 C230 1.380(2) . ?
C229 H229 0.9500 . ?
C230 C231 1.387(2) . ?
C230 H230 0.9500 . ?
C231 C232 1.387(2) . ?
C231 H231 0.9500 . ?
C232 H232 0.9500 . ?
C234 C235 1.5155(19) . ?
C234 H23A 0.9900 . ?
C234 H23B 0.9900 . ?
C235 C236 1.388(2) . ?
C235 C240 1.394(2) . ?
C236 C237 1.385(2) . ?
C236 H236 0.9500 . ?
C237 C238 1.382(2) . ?
C237 H237 0.9500 . ?
C238 C239 1.380(2) . ?
C238 H238 0.9500 . ?
C239 C240 1.387(2) . ?
C239 H239 0.9500 . ?
C240 H240 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
C111 Fe1 C117 150.61(6) . . ?
C111 Fe1 C120 125.96(6) . . ?
C117 Fe1 C120 68.83(6) . . ?
C111 Fe1 C116 165.48(6) . . ?
C117 Fe1 C116 41.00(6) . . ?
C120 Fe1 C116 41.07(5) . . ?
C111 Fe1 C115 40.89(6) . . ?
C117 Fe1 C115 117.50(6) . . ?
C120 Fe1 C115 162.61(6) . . ?
C116 Fe1 C115 153.40(6) . . ?
C111 Fe1 C119 105.13(6) . . ?
C117 Fe1 C119 68.48(6) . . ?
C120 Fe1 C119 40.78(6) . . ?
C116 Fe1 C119 68.81(6) . . ?
C115 Fe1 C119 124.07(6) . . ?
C111 Fe1 C114 68.16(6) . . ?
C117 Fe1 C114 109.30(6) . . ?
C120 Fe1 C114 155.46(6) . . ?
C116 Fe1 C114 121.25(6) . . ?
C115 Fe1 C114 40.91(6) . . ?
C119 Fe1 C114 163.16(7) . . ?
C111 Fe1 C112 40.75(6) . . ?
C117 Fe1 C112 167.92(6) . . ?
C120 Fe1 C112 107.93(7) . . ?
C116 Fe1 C112 129.09(6) . . ?
C115 Fe1 C112 69.19(6) . . ?
C119 Fe1 C112 117.23(7) . . ?
C114 Fe1 C112 68.49(7) . . ?
C111 Fe1 C113 68.03(6) . . ?
C117 Fe1 C113 130.19(6) . . ?
C120 Fe1 C113 121.01(7) . . ?
C116 Fe1 C113 111.05(6) . . ?
C115 Fe1 C113 68.71(6) . . ?
C119 Fe1 C113 153.15(7) . . ?
C114 Fe1 C113 40.44(7) . . ?
C112 Fe1 C113 40.62(6) . . ?
C111 Fe1 C118 115.88(6) . . ?
C117 Fe1 C118 40.67(6) . . ?
C120 Fe1 C118 68.41(7) . . ?
C116 Fe1 C118 68.66(6) . . ?
C115 Fe1 C118 105.11(6) . . ?
C119 Fe1 C118 40.41(7) . . ?
C114 Fe1 C118 127.13(7) . . ?
C112 Fe1 C118 150.21(6) . . ?
C113 Fe1 C118 166.31(7) . . ?
P1 B1 H1B 102.6 . . ?
P1 B1 H2B 102.6 . . ?
H1B B1 H2B 114.5 . . ?
P1 B1 H3B 106.9 . . ?
H1B B1 H3B 111.8 . . ?
H2B B1 H3B 116.6 . . ?
C116 P1 C127 105.00(6) . . ?
C116 P1 C121 104.23(6) . . ?
C127 P1 C121 104.76(6) . . ?
C116 P1 B1 113.91(7) . . ?
C127 P1 B1 115.23(7) . . ?
C121 P1 B1 112.63(7) . . ?
N12 N11 C15 110.89(11) . . ?
N12 N11 C111 120.73(11) . . ?
C15 N11 C111 128.38(12) . . ?
N13 N12 N11 106.72(11) . . ?
N12 N13 C14 109.20(12) . . ?
N13 C14 C15 108.24(12) . . ?
N13 C14 C134 122.73(13) . . ?
C15 C14 C134 129.03(14) . . ?
N11 C15 C14 104.94(13) . . ?
N11 C15 H15 127.5 . . ?
C14 C15 H15 127.5 . . ?
N11 C111 C112 124.79(13) . . ?
N11 C111 C115 125.47(13) . . ?
C112 C111 C115 109.74(13) . . ?
N11 C111 Fe1 126.28(9) . . ?
C112 C111 Fe1 70.43(8) . . ?
C115 C111 Fe1 70.19(8) . . ?
C111 C112 C113 106.80(14) . . ?
C111 C112 Fe1 68.82(8) . . ?
C113 C112 Fe1 69.80(8) . . ?
C111 C112 H112 126.6 . . ?
C113 C112 H112 126.6 . . ?
Fe1 C112 H112 126.3 . . ?
C114 C113 C112 108.51(14) . . ?
C114 C113 Fe1 69.61(8) . . ?
C112 C113 Fe1 69.58(8) . . ?
C114 C113 H113 125.7 . . ?
C112 C113 H113 125.7 . . ?
Fe1 C113 H113 126.6 . . ?
C113 C114 C115 108.58(13) . . ?
C113 C114 Fe1 69.95(8) . . ?
C115 C114 Fe1 69.44(8) . . ?
C113 C114 H114 125.7 . . ?
C115 C114 H114 125.7 . . ?
Fe1 C114 H114 126.5 . . ?
C111 C115 C114 106.37(14) . . ?
C111 C115 Fe1 68.93(8) . . ?
C114 C115 Fe1 69.65(8) . . ?
C111 C115 H115 126.8 . . ?
C114 C115 H115 126.8 . . ?
Fe1 C115 H115 126.2 . . ?
C117 C116 C120 107.42(13) . . ?
C117 C116 P1 126.54(11) . . ?
C120 C116 P1 125.76(11) . . ?
C117 C116 Fe1 69.44(8) . . ?
C120 C116 Fe1 69.44(8) . . ?
P1 C116 Fe1 131.03(7) . . ?
C118 C117 C116 108.14(13) . . ?
C118 C117 Fe1 70.12(8) . . ?
C116 C117 Fe1 69.57(8) . . ?
C118 C117 H117 125.9 . . ?
C116 C117 H117 125.9 . . ?
Fe1 C117 H117 126.0 . . ?
C119 C118 C117 108.24(14) . . ?
C119 C118 Fe1 69.59(9) . . ?
C117 C118 Fe1 69.20(8) . . ?
C119 C118 H118 125.9 . . ?
C117 C118 H118 125.9 . . ?
Fe1 C118 H118 126.9 . . ?
C118 C119 C120 108.24(13) . . ?
C118 C119 Fe1 70.00(9) . . ?
C120 C119 Fe1 69.39(8) . . ?
C118 C119 H119 125.9 . . ?
C120 C119 H119 125.9 . . ?
Fe1 C119 H119 126.3 . . ?
C119 C120 C116 107.96(14) . . ?
C119 C120 Fe1 69.83(8) . . ?
C116 C120 Fe1 69.49(8) . . ?
C119 C120 H120 126.0 . . ?
C116 C120 H120 126.0 . . ?
Fe1 C120 H120 126.2 . . ?
C122 C121 C126 119.18(13) . . ?
C122 C121 P1 121.99(11) . . ?
C126 C121 P1 118.82(11) . . ?
C123 C122 C121 119.91(14) . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C124 C123 C122 120.41(15) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C123 C124 C125 119.96(14) . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 C126 120.35(16) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
C125 C126 C121 120.18(15) . . ?
C125 C126 H126 119.9 . . ?
C121 C126 H126 119.9 . . ?
C132 C127 C128 119.38(13) . . ?
C132 C127 P1 119.43(11) . . ?
C128 C127 P1 120.99(10) . . ?
C129 C128 C127 120.37(14) . . ?
C129 C128 H128 119.8 . . ?
C127 C128 H128 119.8 . . ?
C130 C129 C128 119.77(15) . . ?
C130 C129 H129 120.1 . . ?
C128 C129 H129 120.1 . . ?
C131 C130 C129 120.32(14) . . ?
C131 C130 H130 119.8 . . ?
C129 C130 H130 119.8 . . ?
C130 C131 C132 120.14(14) . . ?
C130 C131 H131 119.9 . . ?
C132 C131 H131 119.9 . . ?
C131 C132 C127 119.87(14) . . ?
C131 C132 H132 120.1 . . ?
C127 C132 H132 120.1 . . ?
C14 C134 C135 113.26(12) . . ?
C14 C134 H13A 108.9 . . ?
C135 C134 H13A 108.9 . . ?
C14 C134 H13B 108.9 . . ?
C135 C134 H13B 108.9 . . ?
H13A C134 H13B 107.7 . . ?
C136 C135 C140 118.52(14) . . ?
C136 C135 C134 120.24(13) . . ?
C140 C135 C134 121.24(14) . . ?
C137 C136 C135 121.06(15) . . ?
C137 C136 H136 119.5 . . ?
C135 C136 H136 119.5 . . ?
C138 C137 C136 120.07(17) . . ?
C138 C137 H137 120.0 . . ?
C136 C137 H137 120.0 . . ?
C139 C138 C137 119.71(16) . . ?
C139 C138 H138 120.1 . . ?
C137 C138 H138 120.1 . . ?
C138 C139 C140 120.50(15) . . ?
C138 C139 H139 119.7 . . ?
C140 C139 H139 119.7 . . ?
C135 C140 C139 120.12(16) . . ?
C135 C140 H140 119.9 . . ?
C139 C140 H140 119.9 . . ?
C211 Fe2 C214 68.25(6) . . ?
C211 Fe2 C217 154.86(6) . . ?
C214 Fe2 C217 107.32(6) . . ?
C211 Fe2 C216 162.24(5) . . ?
C214 Fe2 C216 121.96(6) . . ?
C217 Fe2 C216 41.10(5) . . ?
C211 Fe2 C220 124.30(5) . . ?
C214 Fe2 C220 158.23(6) . . ?
C217 Fe2 C220 69.03(6) . . ?
C216 Fe2 C220 41.22(5) . . ?
C211 Fe2 C215 40.96(5) . . ?
C214 Fe2 C215 40.93(6) . . ?
C217 Fe2 C215 119.33(6) . . ?
C216 Fe2 C215 156.08(6) . . ?
C220 Fe2 C215 159.97(6) . . ?
C211 Fe2 C218 119.52(6) . . ?
C214 Fe2 C218 123.65(6) . . ?
C217 Fe2 C218 40.83(6) . . ?
C216 Fe2 C218 68.84(6) . . ?
C220 Fe2 C218 68.48(6) . . ?
C215 Fe2 C218 105.12(6) . . ?
C211 Fe2 C213 67.92(6) . . ?
C214 Fe2 C213 40.56(6) . . ?
C217 Fe2 C213 125.79(6) . . ?
C216 Fe2 C213 109.38(6) . . ?
C220 Fe2 C213 123.10(6) . . ?
C215 Fe2 C213 68.70(6) . . ?
C218 Fe2 C213 161.58(6) . . ?
C211 Fe2 C219 106.65(6) . . ?
C214 Fe2 C219 159.86(7) . . ?
C217 Fe2 C219 68.53(6) . . ?
C216 Fe2 C219 68.73(6) . . ?
C220 Fe2 C219 40.56(6) . . ?
C215 Fe2 C219 122.51(6) . . ?
C218 Fe2 C219 40.45(6) . . ?
C213 Fe2 C219 157.46(6) . . ?
C211 Fe2 C212 40.71(5) . . ?
C214 Fe2 C212 68.55(6) . . ?
C217 Fe2 C212 162.87(6) . . ?
C216 Fe2 C212 125.82(6) . . ?
C220 Fe2 C212 108.27(6) . . ?
C215 Fe2 C212 69.20(6) . . ?
C218 Fe2 C212 155.38(6) . . ?
C213 Fe2 C212 40.47(6) . . ?
C219 Fe2 C212 121.15(6) . . ?
P2 B2 H4B 103.4 . . ?
P2 B2 H5B 107.3 . . ?
H4B B2 H5B 108.7 . . ?
P2 B2 H6B 107.0 . . ?
H4B B2 H6B 113.3 . . ?
H5B B2 H6B 116.2 . . ?
C216 P2 C221 104.61(6) . . ?
C216 P2 C227 105.35(6) . . ?
C221 P2 C227 106.26(6) . . ?
C216 P2 B2 113.39(7) . . ?
C221 P2 B2 111.97(7) . . ?
C227 P2 B2 114.46(7) . . ?
N22 N21 C25 110.82(11) . . ?
N22 N21 C211 120.81(11) . . ?
C25 N21 C211 128.26(12) . . ?
N23 N22 N21 106.65(11) . . ?
N22 N23 C24 109.37(12) . . ?
N23 C24 C25 108.15(12) . . ?
N23 C24 C234 122.18(13) . . ?
C25 C24 C234 129.67(14) . . ?
N21 C25 C24 105.01(12) . . ?
N21 C25 H25 127.5 . . ?
C24 C25 H25 127.5 . . ?
N21 C211 C212 124.82(12) . . ?
N21 C211 C215 125.49(13) . . ?
C212 C211 C215 109.63(12) . . ?
N21 C211 Fe2 128.06(9) . . ?
C212 C211 Fe2 70.52(8) . . ?
C215 C211 Fe2 69.94(8) . . ?
C213 C212 C211 106.72(13) . . ?
C213 C212 Fe2 69.56(8) . . ?
C211 C212 Fe2 68.77(8) . . ?
C213 C212 H212 126.6 . . ?
C211 C212 H212 126.6 . . ?
Fe2 C212 H212 126.6 . . ?
C214 C213 C212 108.71(13) . . ?
C214 C213 Fe2 69.28(8) . . ?
C212 C213 Fe2 69.97(8) . . ?
C214 C213 H213 125.6 . . ?
C212 C213 H213 125.6 . . ?
Fe2 C213 H213 126.7 . . ?
C213 C214 C215 108.59(13) . . ?
C213 C214 Fe2 70.16(8) . . ?
C215 C214 Fe2 69.72(8) . . ?
C213 C214 H214 125.7 . . ?
C215 C214 H214 125.7 . . ?
Fe2 C214 H214 126.0 . . ?
C211 C215 C214 106.35(13) . . ?
C211 C215 Fe2 69.10(8) . . ?
C214 C215 Fe2 69.35(8) . . ?
C211 C215 H215 126.8 . . ?
C214 C215 H215 126.8 . . ?
Fe2 C215 H215 126.3 . . ?
C217 C216 C220 107.39(12) . . ?
C217 C216 P2 128.24(10) . . ?
C220 C216 P2 124.18(10) . . ?
C217 C216 Fe2 69.40(8) . . ?
C220 C216 Fe2 69.41(8) . . ?
P2 C216 Fe2 130.25(7) . . ?
C218 C217 C216 107.95(12) . . ?
C218 C217 Fe2 69.95(8) . . ?
C216 C217 Fe2 69.50(7) . . ?
C218 C217 H217 126.0 . . ?
C216 C217 H217 126.0 . . ?
Fe2 C217 H217 126.1 . . ?
C219 C218 C217 108.18(13) . . ?
C219 C218 Fe2 69.88(8) . . ?
C217 C218 Fe2 69.22(8) . . ?
C219 C218 H218 125.9 . . ?
C217 C218 H218 125.9 . . ?
Fe2 C218 H218 126.6 . . ?
C218 C219 C220 108.46(13) . . ?
C218 C219 Fe2 69.66(8) . . ?
C220 C219 Fe2 69.32(8) . . ?
C218 C219 H219 125.8 . . ?
C220 C219 H219 125.8 . . ?
Fe2 C219 H219 126.8 . . ?
C219 C220 C216 108.01(12) . . ?
C219 C220 Fe2 70.13(8) . . ?
C216 C220 Fe2 69.37(7) . . ?
C219 C220 H220 126.0 . . ?
C216 C220 H220 126.0 . . ?
Fe2 C220 H220 126.1 . . ?
C226 C221 C222 118.99(13) . . ?
C226 C221 P2 121.44(11) . . ?
C222 C221 P2 119.57(11) . . ?
C223 C222 C221 120.17(14) . . ?
C223 C222 H222 119.9 . . ?
C221 C222 H222 119.9 . . ?
C224 C223 C222 120.37(15) . . ?
C224 C223 H223 119.8 . . ?
C222 C223 H223 119.8 . . ?
C223 C224 C225 119.75(14) . . ?
C223 C224 H224 120.1 . . ?
C225 C224 H224 120.1 . . ?
C224 C225 C226 120.25(15) . . ?
C224 C225 H225 119.9 . . ?
C226 C225 H225 119.9 . . ?
C225 C226 C221 120.43(14) . . ?
C225 C226 H226 119.8 . . ?
C221 C226 H226 119.8 . . ?
C228 C227 C232 118.80(13) . . ?
C228 C227 P2 122.67(11) . . ?
C232 C227 P2 118.52(11) . . ?
C229 C228 C227 120.18(15) . . ?
C229 C228 H228 119.9 . . ?
C227 C228 H228 119.9 . . ?
C230 C229 C228 120.53(15) . . ?
C230 C229 H229 119.7 . . ?
C228 C229 H229 119.7 . . ?
C229 C230 C231 119.67(14) . . ?
C229 C230 H230 120.2 . . ?
C231 C230 H230 120.2 . . ?
C232 C231 C230 120.17(15) . . ?
C232 C231 H231 119.9 . . ?
C230 C231 H231 119.9 . . ?
C231 C232 C227 120.60(14) . . ?
C231 C232 H232 119.7 . . ?
C227 C232 H232 119.7 . . ?
C24 C234 C235 114.10(12) . . ?
C24 C234 H23A 108.7 . . ?
C235 C234 H23A 108.7 . . ?
C24 C234 H23B 108.7 . . ?
C235 C234 H23B 108.7 . . ?
H23A C234 H23B 107.6 . . ?
C236 C235 C240 118.68(13) . . ?
C236 C235 C234 120.53(13) . . ?
C240 C235 C234 120.77(13) . . ?
C237 C236 C235 120.95(14) . . ?
C237 C236 H236 119.5 . . ?
C235 C236 H236 119.5 . . ?
C238 C237 C236 119.96(15) . . ?
C238 C237 H237 120.0 . . ?
C236 C237 H237 120.0 . . ?
C239 C238 C237 119.71(14) . . ?
C239 C238 H238 120.1 . . ?
C237 C238 H238 120.1 . . ?
C238 C239 C240 120.50(15) . . ?
C238 C239 H239 119.7 . . ?
C240 C239 H239 119.7 . . ?
C239 C240 C235 120.19(14) . . ?
C239 C240 H240 119.9 . . ?
C235 C240 H240 119.9 . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_ks654
_database_code_depnum_ccdc_archive 'CCDC 1967594'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 Cl2 Fe N3 P Pd, C H2 Cl2'
_chemical_formula_sum            'C33 H30 Cl4 Fe N3 P Pd'
_chemical_formula_weight         803.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.8679(6)
_cell_length_b                   18.4029(7)
_cell_length_c                   20.6479(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.503(2)
_cell_angle_gamma                90
_cell_volume                     6438.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9749
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.420
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            72846
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.132
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14772
_reflns_number_gt                11606
_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       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+9.7830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14772
_refine_ls_number_parameters     777
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Pd1 Pd 0.16769(2) 0.21682(2) 0.60081(2) 0.01027(5) Uani 1 1 d . . . . .
Fe1 Fe -0.03289(2) 0.23312(2) 0.63141(2) 0.01223(8) Uani 1 1 d . . . . .
P1 P 0.12517(4) 0.32796(3) 0.61746(3) 0.01063(13) Uani 1 1 d . . . . .
Cl11 Cl 0.19828(4) 0.09329(3) 0.59277(3) 0.01945(14) Uani 1 1 d . . . . .
Cl12 Cl 0.14638(4) 0.23437(4) 0.48300(3) 0.02224(14) Uani 1 1 d . . . . .
N11 N 0.13019(12) 0.17947(11) 0.72818(10) 0.0135(4) Uani 1 1 d . . . . .
N12 N 0.15691(12) 0.17375(12) 0.79647(11) 0.0187(5) Uani 1 1 d . . . . .
N13 N 0.23234(12) 0.19098(12) 0.81101(11) 0.0175(5) Uani 1 1 d . . . . .
C14 C 0.25330(15) 0.20716(13) 0.75473(12) 0.0135(5) Uani 1 1 d . . . . .
C15 C 0.18591(14) 0.20014(13) 0.69908(12) 0.0122(5) Uani 1 1 d . . . . .
C111 C 0.04812(14) 0.16703(13) 0.69665(13) 0.0146(5) Uani 1 1 d . . . . .
C112 C 0.01432(15) 0.13062(13) 0.63351(14) 0.0172(5) Uani 1 1 d . . . . .
H112 H 0.041055 0.112648 0.603717 0.021 Uiso 1 1 calc R U . . .
C113 C -0.06796(15) 0.12666(14) 0.62415(15) 0.0209(6) Uani 1 1 d . . . . .
H113 H -0.106361 0.105084 0.586149 0.025 Uiso 1 1 calc R U . . .
C114 C -0.08364(15) 0.15983(14) 0.68021(14) 0.0194(6) Uani 1 1 d . . . . .
H114 H -0.134006 0.164053 0.686233 0.023 Uiso 1 1 calc R U . . .
C115 C -0.01142(15) 0.18574(14) 0.72595(14) 0.0171(5) Uani 1 1 d . . . . .
H115 H -0.004222 0.210618 0.767800 0.020 Uiso 1 1 calc R U . . .
C116 C 0.02047(14) 0.31970(13) 0.60161(13) 0.0131(5) Uani 1 1 d . . . . .
C117 C -0.02846(15) 0.28075(14) 0.54341(13) 0.0179(5) Uani 1 1 d . . . . .
H117 H -0.011516 0.258069 0.509136 0.021 Uiso 1 1 calc R U . . .
C118 C -0.10708(15) 0.28219(15) 0.54624(14) 0.0218(6) Uani 1 1 d . . . . .
H118 H -0.151793 0.260497 0.514041 0.026 Uiso 1 1 calc R U . . .
C119 C -0.10733(15) 0.32140(14) 0.60513(14) 0.0193(6) Uani 1 1 d . . . . .
H119 H -0.152213 0.330390 0.619182 0.023 Uiso 1 1 calc R U . . .
C120 C -0.02936(14) 0.34497(13) 0.63960(14) 0.0160(5) Uani 1 1 d . . . . .
H120 H -0.012898 0.372597 0.680563 0.019 Uiso 1 1 calc R U . . .
C121 C 0.13815(14) 0.40229(13) 0.56415(12) 0.0119(5) Uani 1 1 d . . . . .
C122 C 0.20021(14) 0.40218(14) 0.53691(12) 0.0149(5) Uani 1 1 d . . . . .
H122 H 0.231237 0.359686 0.539610 0.018 Uiso 1 1 calc R U . . .
C123 C 0.21651(16) 0.46430(15) 0.50587(13) 0.0193(6) Uani 1 1 d . . . . .
H123 H 0.259099 0.464375 0.487643 0.023 Uiso 1 1 calc R U . . .
C124 C 0.17115(16) 0.52623(15) 0.50127(14) 0.0202(6) Uani 1 1 d . . . . .
H124 H 0.182922 0.568806 0.480347 0.024 Uiso 1 1 calc R U . . .
C125 C 0.10853(15) 0.52599(14) 0.52723(14) 0.0191(6) Uani 1 1 d . . . . .
H125 H 0.076798 0.568211 0.523323 0.023 Uiso 1 1 calc R U . . .
C126 C 0.09201(14) 0.46442(14) 0.55888(13) 0.0151(5) Uani 1 1 d . . . . .
H126 H 0.049291 0.464560 0.576948 0.018 Uiso 1 1 calc R U . . .
C127 C 0.16742(14) 0.36728(13) 0.70250(13) 0.0136(5) Uani 1 1 d . . . . .
C128 C 0.14289(15) 0.34689(14) 0.75778(13) 0.0165(5) Uani 1 1 d . . . . .
H128 H 0.100065 0.314023 0.750897 0.020 Uiso 1 1 calc R U . . .
C129 C 0.18056(16) 0.37425(15) 0.82275(14) 0.0217(6) Uani 1 1 d . . . . .
H129 H 0.163646 0.359933 0.860075 0.026 Uiso 1 1 calc R U . . .
C130 C 0.24298(17) 0.42255(16) 0.83297(14) 0.0250(6) Uani 1 1 d . . . . .
H130 H 0.268786 0.441308 0.877328 0.030 Uiso 1 1 calc R U . . .
C131 C 0.26758(16) 0.44336(16) 0.77859(15) 0.0242(6) Uani 1 1 d . . . . .
H131 H 0.310204 0.476500 0.785740 0.029 Uiso 1 1 calc R U . . .
C132 C 0.23038(15) 0.41613(14) 0.71372(14) 0.0178(5) Uani 1 1 d . . . . .
H132 H 0.247682 0.430676 0.676671 0.021 Uiso 1 1 calc R U . . .
C133 C 0.28171(17) 0.19263(18) 0.88267(14) 0.0284(7) Uani 1 1 d . . . . .
H13A H 0.248100 0.190463 0.912018 0.043 Uiso 1 1 calc R U . . .
H13B H 0.312545 0.237678 0.891777 0.043 Uiso 1 1 calc R U . . .
H13C H 0.317570 0.150846 0.892234 0.043 Uiso 1 1 calc R U . . .
C134 C 0.33491(14) 0.22931(14) 0.75877(13) 0.0159(5) Uani 1 1 d . . . . .
H13D H 0.349527 0.273518 0.787342 0.019 Uiso 1 1 calc R U . . .
H13E H 0.335940 0.241620 0.712391 0.019 Uiso 1 1 calc R U . . .
C135 C 0.39536(14) 0.17039(14) 0.78857(13) 0.0148(5) Uani 1 1 d . . . . .
C136 C 0.38313(15) 0.10046(14) 0.76134(13) 0.0169(5) Uani 1 1 d . . . . .
H136 H 0.337196 0.089996 0.724052 0.020 Uiso 1 1 calc R U . . .
C137 C 0.43794(15) 0.04603(15) 0.78858(14) 0.0208(6) Uani 1 1 d . . . . .
H137 H 0.429458 -0.001510 0.769720 0.025 Uiso 1 1 calc R U . . .
C138 C 0.50486(16) 0.06074(16) 0.84308(15) 0.0241(6) Uani 1 1 d . . . . .
H138 H 0.542513 0.023488 0.861140 0.029 Uiso 1 1 calc R U . . .
C139 C 0.51700(15) 0.12978(16) 0.87135(14) 0.0229(6) Uani 1 1 d . . . . .
H139 H 0.562269 0.139569 0.909488 0.027 Uiso 1 1 calc R U . . .
C140 C 0.46269(15) 0.18473(15) 0.84371(13) 0.0190(6) Uani 1 1 d . . . . .
H140 H 0.471576 0.232274 0.862522 0.023 Uiso 1 1 calc R U . . .
Pd2 Pd 0.66631(2) 0.28974(2) 0.59194(2) 0.01117(5) Uani 1 1 d . . . . .
Fe2 Fe 0.46057(2) 0.26942(2) 0.60886(2) 0.01357(8) Uani 1 1 d . . . . .
P2 P 0.62993(4) 0.17864(3) 0.61539(3) 0.01128(13) Uani 1 1 d . . . . .
Cl21 Cl 0.69251(4) 0.41318(3) 0.57645(4) 0.02127(14) Uani 1 1 d . . . . .
Cl22 Cl 0.65091(4) 0.25984(4) 0.47735(3) 0.02133(14) Uani 1 1 d . . . . .
N21 N 0.61195(12) 0.34311(12) 0.70503(11) 0.0164(5) Uani 1 1 d . . . . .
N22 N 0.63035(13) 0.35985(14) 0.77139(12) 0.0245(5) Uani 1 1 d . . . . .
N23 N 0.70633(13) 0.34419(13) 0.79509(11) 0.0233(5) Uani 1 1 d . . . . .
C24 C 0.73606(15) 0.31842(14) 0.74639(13) 0.0175(5) Uani 1 1 d . . . . .
C25 C 0.67371(14) 0.31755(13) 0.68590(13) 0.0138(5) Uani 1 1 d . . . . .
C211 C 0.53068(15) 0.34868(14) 0.66562(14) 0.0165(5) Uani 1 1 d . . . . .
C212 C 0.50002(15) 0.37254(14) 0.59674(14) 0.0193(6) Uani 1 1 d . . . . .
H212 H 0.529171 0.386440 0.567449 0.023 Uiso 1 1 calc R U . . .
C213 C 0.41649(15) 0.37123(14) 0.58088(15) 0.0208(6) Uani 1 1 d . . . . .
H213 H 0.379456 0.383842 0.538050 0.025 Uiso 1 1 calc R U . . .
C214 C 0.39735(15) 0.34808(14) 0.63928(14) 0.0194(6) Uani 1 1 d . . . . .
H214 H 0.345594 0.343244 0.642233 0.023 Uiso 1 1 calc R U . . .
C215 C 0.46837(15) 0.33341(14) 0.69235(14) 0.0179(5) Uani 1 1 d . . . . .
H215 H 0.473358 0.316657 0.737040 0.021 Uiso 1 1 calc R U . . .
C216 C 0.52445(14) 0.18136(13) 0.59558(13) 0.0147(5) Uani 1 1 d . . . . .
C217 C 0.47513(15) 0.20902(14) 0.53124(14) 0.0190(6) Uani 1 1 d . . . . .
H217 H 0.492372 0.226998 0.495232 0.023 Uiso 1 1 calc R U . . .
C218 C 0.39560(15) 0.20457(15) 0.53127(15) 0.0245(6) Uani 1 1 d . . . . .
H218 H 0.350417 0.218823 0.494758 0.029 Uiso 1 1 calc R U . . .
C219 C 0.39472(16) 0.17544(15) 0.59457(16) 0.0239(6) Uani 1 1 d . . . . .
H219 H 0.349155 0.167249 0.607853 0.029 Uiso 1 1 calc R U . . .
C220 C 0.47413(15) 0.16059(13) 0.63478(15) 0.0177(5) Uani 1 1 d . . . . .
H220 H 0.490879 0.140552 0.679489 0.021 Uiso 1 1 calc R U . . .
C221 C 0.64875(14) 0.10319(13) 0.56594(12) 0.0126(5) Uani 1 1 d . . . . .
C222 C 0.71574(15) 0.10346(14) 0.54489(13) 0.0164(5) Uani 1 1 d . . . . .
H222 H 0.749229 0.144843 0.552889 0.020 Uiso 1 1 calc R U . . .
C223 C 0.73307(15) 0.04283(15) 0.51218(13) 0.0188(6) Uani 1 1 d . . . . .
H223 H 0.779047 0.042517 0.498470 0.023 Uiso 1 1 calc R U . . .
C224 C 0.68365(15) -0.01728(15) 0.49941(13) 0.0193(6) Uani 1 1 d . . . . .
H224 H 0.695261 -0.058340 0.476392 0.023 Uiso 1 1 calc R U . . .
C225 C 0.61729(15) -0.01715(14) 0.52038(13) 0.0181(6) Uani 1 1 d . . . . .
H225 H 0.583579 -0.058392 0.511886 0.022 Uiso 1 1 calc R U . . .
C226 C 0.59979(14) 0.04251(14) 0.55355(13) 0.0154(5) Uani 1 1 d . . . . .
H226 H 0.554275 0.042105 0.567921 0.018 Uiso 1 1 calc R U . . .
C227 C 0.67163(15) 0.14561(14) 0.70293(13) 0.0157(5) Uani 1 1 d . . . . .
C228 C 0.64797(16) 0.17322(15) 0.75652(14) 0.0213(6) Uani 1 1 d . . . . .
H228 H 0.605985 0.207330 0.747311 0.026 Uiso 1 1 calc R U . . .
C229 C 0.68609(18) 0.15066(18) 0.82369(15) 0.0306(7) Uani 1 1 d . . . . .
H229 H 0.670080 0.169605 0.860023 0.037 Uiso 1 1 calc R U . . .
C230 C 0.74691(18) 0.10091(19) 0.83714(16) 0.0349(8) Uani 1 1 d . . . . .
H230 H 0.772945 0.086038 0.882824 0.042 Uiso 1 1 calc R U . . .
C231 C 0.77005(17) 0.07271(17) 0.78476(15) 0.0292(7) Uani 1 1 d . . . . .
H231 H 0.811544 0.038047 0.794398 0.035 Uiso 1 1 calc R U . . .
C232 C 0.73305(15) 0.09469(15) 0.71793(14) 0.0205(6) Uani 1 1 d . . . . .
H232 H 0.749482 0.075062 0.682085 0.025 Uiso 1 1 calc R U . . .
C233 C 0.74672(19) 0.3543(2) 0.86815(15) 0.0413(9) Uani 1 1 d . . . . .
H23A H 0.784223 0.394626 0.874861 0.062 Uiso 1 1 calc R U . . .
H23B H 0.775171 0.309709 0.887335 0.062 Uiso 1 1 calc R U . . .
H23C H 0.707834 0.365282 0.891212 0.062 Uiso 1 1 calc R U . . .
C234 C 0.81836(15) 0.29190(14) 0.76131(13) 0.0184(6) Uani 1 1 d . . . . .
H23D H 0.824700 0.272409 0.718669 0.022 Uiso 1 1 calc R U . . .
H23E H 0.827076 0.251317 0.794353 0.022 Uiso 1 1 calc R U . . .
C235 C 0.88127(14) 0.34915(14) 0.79003(13) 0.0160(5) Uani 1 1 d . . . . .
C236 C 0.87357(15) 0.41807(14) 0.76045(13) 0.0173(5) Uani 1 1 d . . . . .
H236 H 0.828512 0.429375 0.722610 0.021 Uiso 1 1 calc R U . . .
C237 C 0.93166(15) 0.47019(15) 0.78622(14) 0.0203(6) Uani 1 1 d . . . . .
H237 H 0.926077 0.517205 0.766245 0.024 Uiso 1 1 calc R U . . .
C238 C 0.99786(16) 0.45361(16) 0.84115(14) 0.0228(6) Uani 1 1 d . . . . .
H238 H 1.037881 0.489106 0.858288 0.027 Uiso 1 1 calc R U . . .
C239 C 1.00572(15) 0.38559(16) 0.87098(14) 0.0220(6) Uani 1 1 d . . . . .
H239 H 1.050750 0.374575 0.908936 0.026 Uiso 1 1 calc R U . . .
C240 C 0.94777(15) 0.33343(15) 0.84544(13) 0.0190(6) Uani 1 1 d . . . . .
H240 H 0.953478 0.286648 0.865879 0.023 Uiso 1 1 calc R U . . .
C1S C 0.0549(2) 0.0816(2) 0.8957(2) 0.0564(11) Uani 1 1 d . . . . .
H1S1 H 0.088691 0.123828 0.894248 0.068 Uiso 1 1 calc R U . . .
H1S2 H 0.083466 0.051407 0.935564 0.068 Uiso 1 1 calc R U . . .
Cl1S Cl -0.03519(7) 0.11318(8) 0.90602(7) 0.0817(4) Uani 1 1 d . . . . .
Cl2S Cl 0.03840(9) 0.03069(5) 0.82128(5) 0.0791(4) Uani 1 1 d . . . . .
C2S C 0.5266(2) 0.4253(2) 0.9386(2) 0.0508(10) Uani 1 1 d . . . . .
H2S1 H 0.539923 0.473407 0.960852 0.061 Uiso 1 1 calc R U . . .
H2S2 H 0.569962 0.391350 0.961222 0.061 Uiso 1 1 calc R U . . .
Cl3S Cl 0.51826(10) 0.43280(7) 0.85332(7) 0.0929(5) Uani 1 1 d . . . . .
Cl4S Cl 0.43768(6) 0.39351(6) 0.94931(5) 0.0554(3) Uani 1 1 d . . . . .


_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
Pd1 C15 1.974(2) . ?
Pd1 P1 2.2459(7) . ?
Pd1 Cl11 2.3562(6) . ?
Pd1 Cl12 2.3619(7) . ?
Fe1 C111 2.037(2) . ?
Fe1 C117 2.041(3) . ?
Fe1 C118 2.046(2) . ?
Fe1 C113 2.048(3) . ?
Fe1 C116 2.049(2) . ?
Fe1 C114 2.058(3) . ?
Fe1 C115 2.060(3) . ?
Fe1 C119 2.060(3) . ?
Fe1 C112 2.061(2) . ?
Fe1 C120 2.065(3) . ?
P1 C116 1.800(2) . ?
P1 C121 1.816(2) . ?
P1 C127 1.826(3) . ?
N11 N12 1.342(3) . ?
N11 C15 1.370(3) . ?
N11 C111 1.421(3) . ?
N12 N13 1.323(3) . ?
N13 C14 1.362(3) . ?
N13 C133 1.463(3) . ?
C14 C15 1.382(3) . ?
C14 C134 1.491(3) . ?
C111 C112 1.419(4) . ?
C111 C115 1.423(4) . ?
C112 C113 1.423(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.413(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.418(4) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 C117 1.434(3) . ?
C116 C120 1.438(3) . ?
C117 C118 1.425(4) . ?
C117 H117 0.9500 . ?
C118 C119 1.415(4) . ?
C118 H118 0.9500 . ?
C119 C120 1.416(4) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.393(3) . ?
C121 C126 1.394(3) . ?
C122 C123 1.386(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.384(4) . ?
C123 H123 0.9500 . ?
C124 C125 1.386(4) . ?
C124 H124 0.9500 . ?
C125 C126 1.386(4) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 C128 1.398(4) . ?
C127 C132 1.401(4) . ?
C128 C129 1.390(4) . ?
C128 H128 0.9500 . ?
C129 C130 1.389(4) . ?
C129 H129 0.9500 . ?
C130 C131 1.384(4) . ?
C130 H130 0.9500 . ?
C131 C132 1.386(4) . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C134 C135 1.516(3) . ?
C134 H13D 0.9900 . ?
C134 H13E 0.9900 . ?
C135 C136 1.394(4) . ?
C135 C140 1.394(3) . ?
C136 C137 1.389(4) . ?
C136 H136 0.9500 . ?
C137 C138 1.384(4) . ?
C137 H137 0.9500 . ?
C138 C139 1.386(4) . ?
C138 H138 0.9500 . ?
C139 C140 1.392(4) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
Pd2 C25 1.970(3) . ?
Pd2 P2 2.2443(7) . ?
Pd2 Cl22 2.3587(7) . ?
Pd2 Cl21 2.3616(7) . ?
Fe2 C217 2.034(3) . ?
Fe2 C211 2.034(2) . ?
Fe2 C218 2.039(3) . ?
Fe2 C213 2.043(3) . ?
Fe2 C216 2.050(2) . ?
Fe2 C214 2.053(3) . ?
Fe2 C215 2.055(3) . ?
Fe2 C219 2.060(3) . ?
Fe2 C212 2.067(3) . ?
Fe2 C220 2.067(3) . ?
P2 C216 1.798(2) . ?
P2 C221 1.817(3) . ?
P2 C227 1.827(3) . ?
N21 N22 1.340(3) . ?
N21 C25 1.368(3) . ?
N21 C211 1.425(3) . ?
N22 N23 1.320(3) . ?
N23 C24 1.363(3) . ?
N23 C233 1.463(3) . ?
C24 C25 1.385(3) . ?
C24 C234 1.486(4) . ?
C211 C215 1.419(4) . ?
C211 C212 1.422(4) . ?
C212 C213 1.423(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.419(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.415(4) . ?
C214 H214 0.9500 . ?
C215 H215 0.9500 . ?
C216 C217 1.434(4) . ?
C216 C220 1.439(4) . ?
C217 C218 1.424(4) . ?
C217 H217 0.9500 . ?
C218 C219 1.417(4) . ?
C218 H218 0.9500 . ?
C219 C220 1.425(4) . ?
C219 H219 0.9500 . ?
C220 H220 0.9500 . ?
C221 C226 1.391(3) . ?
C221 C222 1.397(3) . ?
C222 C223 1.389(4) . ?
C222 H222 0.9500 . ?
C223 C224 1.388(4) . ?
C223 H223 0.9500 . ?
C224 C225 1.385(4) . ?
C224 H224 0.9500 . ?
C225 C226 1.381(4) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C227 C228 1.399(4) . ?
C227 C232 1.401(4) . ?
C228 C229 1.400(4) . ?
C228 H228 0.9500 . ?
C229 C230 1.380(5) . ?
C229 H229 0.9500 . ?
C230 C231 1.376(5) . ?
C230 H230 0.9500 . ?
C231 C232 1.388(4) . ?
C231 H231 0.9500 . ?
C232 H232 0.9500 . ?
C233 H23A 0.9800 . ?
C233 H23B 0.9800 . ?
C233 H23C 0.9800 . ?
C234 C235 1.517(3) . ?
C234 H23D 0.9900 . ?
C234 H23E 0.9900 . ?
C235 C240 1.393(3) . ?
C235 C236 1.396(4) . ?
C236 C237 1.389(4) . ?
C236 H236 0.9500 . ?
C237 C238 1.388(4) . ?
C237 H237 0.9500 . ?
C238 C239 1.382(4) . ?
C238 H238 0.9500 . ?
C239 C240 1.387(4) . ?
C239 H239 0.9500 . ?
C240 H240 0.9500 . ?
C1S Cl2S 1.743(4) . ?
C1S Cl1S 1.787(5) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl3S 1.726(4) . ?
C2S Cl4S 1.771(4) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?

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
C15 Pd1 P1 86.43(7) . . ?
C15 Pd1 Cl11 87.49(7) . . ?
P1 Pd1 Cl11 170.64(2) . . ?
C15 Pd1 Cl12 178.89(7) . . ?
P1 Pd1 Cl12 94.67(2) . . ?
Cl11 Pd1 Cl12 91.40(2) . . ?
C111 Fe1 C117 128.66(10) . . ?
C111 Fe1 C118 164.23(11) . . ?
C117 Fe1 C118 40.80(10) . . ?
C111 Fe1 C113 67.30(10) . . ?
C117 Fe1 C113 116.30(11) . . ?
C118 Fe1 C113 105.05(11) . . ?
C111 Fe1 C116 111.22(10) . . ?
C117 Fe1 C116 41.03(10) . . ?
C118 Fe1 C116 68.59(10) . . ?
C113 Fe1 C116 151.97(11) . . ?
C111 Fe1 C114 67.43(10) . . ?
C117 Fe1 C114 149.84(11) . . ?
C118 Fe1 C114 116.36(11) . . ?
C113 Fe1 C114 40.26(11) . . ?
C116 Fe1 C114 167.36(11) . . ?
C111 Fe1 C115 40.64(10) . . ?
C117 Fe1 C115 167.72(10) . . ?
C118 Fe1 C115 151.21(11) . . ?
C113 Fe1 C115 67.97(11) . . ?
C116 Fe1 C115 130.49(10) . . ?
C114 Fe1 C115 40.28(10) . . ?
C111 Fe1 C119 155.31(11) . . ?
C117 Fe1 C119 68.36(11) . . ?
C118 Fe1 C119 40.32(11) . . ?
C113 Fe1 C119 125.32(11) . . ?
C116 Fe1 C119 68.33(10) . . ?
C114 Fe1 C119 107.32(10) . . ?
C115 Fe1 C119 119.60(11) . . ?
C111 Fe1 C112 40.51(10) . . ?
C117 Fe1 C112 106.29(11) . . ?
C118 Fe1 C112 124.84(11) . . ?
C113 Fe1 C112 40.51(10) . . ?
C116 Fe1 C112 119.45(10) . . ?
C114 Fe1 C112 68.34(11) . . ?
C115 Fe1 C112 68.94(11) . . ?
C119 Fe1 C112 162.35(11) . . ?
C111 Fe1 C120 122.96(10) . . ?
C117 Fe1 C120 68.65(11) . . ?
C118 Fe1 C120 67.97(11) . . ?
C113 Fe1 C120 163.83(10) . . ?
C116 Fe1 C120 40.92(10) . . ?
C114 Fe1 C120 128.31(11) . . ?
C115 Fe1 C120 110.66(11) . . ?
C119 Fe1 C120 40.16(10) . . ?
C112 Fe1 C120 155.37(10) . . ?
C116 P1 C121 106.17(11) . . ?
C116 P1 C127 107.27(12) . . ?
C121 P1 C127 101.01(11) . . ?
C116 P1 Pd1 106.13(8) . . ?
C121 P1 Pd1 118.60(8) . . ?
C127 P1 Pd1 116.83(8) . . ?
N12 N11 C15 114.6(2) . . ?
N12 N11 C111 116.1(2) . . ?
C15 N11 C111 129.2(2) . . ?
N13 N12 N11 102.5(2) . . ?
N12 N13 C14 113.3(2) . . ?
N12 N13 C133 118.6(2) . . ?
C14 N13 C133 128.1(2) . . ?
N13 C14 C15 106.6(2) . . ?
N13 C14 C134 122.7(2) . . ?
C15 C14 C134 130.6(2) . . ?
N11 C15 C14 102.9(2) . . ?
N11 C15 Pd1 126.03(17) . . ?
C14 C15 Pd1 131.01(19) . . ?
C112 C111 N11 125.0(2) . . ?
C112 C111 C115 110.3(2) . . ?
N11 C111 C115 124.6(2) . . ?
C112 C111 Fe1 70.64(14) . . ?
N11 C111 Fe1 128.31(17) . . ?
C115 C111 Fe1 70.52(14) . . ?
C111 C112 C113 105.6(2) . . ?
C111 C112 Fe1 68.85(14) . . ?
C113 C112 Fe1 69.24(15) . . ?
C111 C112 H112 127.2 . . ?
C113 C112 H112 127.2 . . ?
Fe1 C112 H112 126.3 . . ?
C114 C113 C112 109.4(2) . . ?
C114 C113 Fe1 70.27(15) . . ?
C112 C113 Fe1 70.24(15) . . ?
C114 C113 H113 125.3 . . ?
C112 C113 H113 125.3 . . ?
Fe1 C113 H113 125.8 . . ?
C113 C114 C115 108.4(2) . . ?
C113 C114 Fe1 69.47(15) . . ?
C115 C114 Fe1 69.91(14) . . ?
C113 C114 H114 125.8 . . ?
C115 C114 H114 125.8 . . ?
Fe1 C114 H114 126.4 . . ?
C114 C115 C111 106.3(2) . . ?
C114 C115 Fe1 69.80(15) . . ?
C111 C115 Fe1 68.84(14) . . ?
C114 C115 H115 126.8 . . ?
C111 C115 H115 126.8 . . ?
Fe1 C115 H115 126.1 . . ?
C117 C116 C120 107.5(2) . . ?
C117 C116 P1 121.11(19) . . ?
C120 C116 P1 131.38(19) . . ?
C117 C116 Fe1 69.19(14) . . ?
C120 C116 Fe1 70.12(14) . . ?
P1 C116 Fe1 124.52(13) . . ?
C118 C117 C116 107.7(2) . . ?
C118 C117 Fe1 69.77(15) . . ?
C116 C117 Fe1 69.77(14) . . ?
C118 C117 H117 126.2 . . ?
C116 C117 H117 126.2 . . ?
Fe1 C117 H117 125.9 . . ?
C119 C118 C117 108.5(2) . . ?
C119 C118 Fe1 70.39(15) . . ?
C117 C118 Fe1 69.43(14) . . ?
C119 C118 H118 125.8 . . ?
C117 C118 H118 125.8 . . ?
Fe1 C118 H118 126.0 . . ?
C118 C119 C120 108.5(2) . . ?
C118 C119 Fe1 69.29(15) . . ?
C120 C119 Fe1 70.09(14) . . ?
C118 C119 H119 125.8 . . ?
C120 C119 H119 125.8 . . ?
Fe1 C119 H119 126.4 . . ?
C119 C120 C116 107.9(2) . . ?
C119 C120 Fe1 69.75(15) . . ?
C116 C120 Fe1 68.96(14) . . ?
C119 C120 H120 126.0 . . ?
C116 C120 H120 126.0 . . ?
Fe1 C120 H120 126.8 . . ?
C122 C121 C126 119.8(2) . . ?
C122 C121 P1 120.97(19) . . ?
C126 C121 P1 118.62(19) . . ?
C123 C122 C121 119.8(2) . . ?
C123 C122 H122 120.1 . . ?
C121 C122 H122 120.1 . . ?
C124 C123 C122 120.4(2) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C123 C124 C125 119.9(2) . . ?
C123 C124 H124 120.1 . . ?
C125 C124 H124 120.1 . . ?
C124 C125 C126 120.3(2) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C125 C126 C121 119.9(2) . . ?
C125 C126 H126 120.1 . . ?
C121 C126 H126 120.1 . . ?
C128 C127 C132 118.7(2) . . ?
C128 C127 P1 122.53(19) . . ?
C132 C127 P1 118.59(19) . . ?
C129 C128 C127 120.6(3) . . ?
C129 C128 H128 119.7 . . ?
C127 C128 H128 119.7 . . ?
C130 C129 C128 119.9(3) . . ?
C130 C129 H129 120.1 . . ?
C128 C129 H129 120.1 . . ?
C131 C130 C129 120.0(3) . . ?
C131 C130 H130 120.0 . . ?
C129 C130 H130 120.0 . . ?
C130 C131 C132 120.4(3) . . ?
C130 C131 H131 119.8 . . ?
C132 C131 H131 119.8 . . ?
C131 C132 C127 120.4(3) . . ?
C131 C132 H132 119.8 . . ?
C127 C132 H132 119.8 . . ?
N13 C133 H13A 109.5 . . ?
N13 C133 H13B 109.5 . . ?
H13A C133 H13B 109.5 . . ?
N13 C133 H13C 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C14 C134 C135 112.7(2) . . ?
C14 C134 H13D 109.1 . . ?
C135 C134 H13D 109.1 . . ?
C14 C134 H13E 109.1 . . ?
C135 C134 H13E 109.1 . . ?
H13D C134 H13E 107.8 . . ?
C136 C135 C140 119.2(2) . . ?
C136 C135 C134 119.8(2) . . ?
C140 C135 C134 121.0(2) . . ?
C137 C136 C135 120.2(2) . . ?
C137 C136 H136 119.9 . . ?
C135 C136 H136 119.9 . . ?
C138 C137 C136 120.3(3) . . ?
C138 C137 H137 119.9 . . ?
C136 C137 H137 119.9 . . ?
C137 C138 C139 120.1(3) . . ?
C137 C138 H138 120.0 . . ?
C139 C138 H138 120.0 . . ?
C138 C139 C140 119.8(2) . . ?
C138 C139 H139 120.1 . . ?
C140 C139 H139 120.1 . . ?
C139 C140 C135 120.4(3) . . ?
C139 C140 H140 119.8 . . ?
C135 C140 H140 119.8 . . ?
C25 Pd2 P2 87.58(7) . . ?
C25 Pd2 Cl22 176.91(7) . . ?
P2 Pd2 Cl22 93.11(2) . . ?
C25 Pd2 Cl21 85.94(7) . . ?
P2 Pd2 Cl21 171.49(3) . . ?
Cl22 Pd2 Cl21 93.07(2) . . ?
C217 Fe2 C211 129.53(11) . . ?
C217 Fe2 C218 40.91(10) . . ?
C211 Fe2 C218 164.84(12) . . ?
C217 Fe2 C213 114.37(11) . . ?
C211 Fe2 C213 67.49(11) . . ?
C218 Fe2 C213 104.02(11) . . ?
C217 Fe2 C216 41.12(10) . . ?
C211 Fe2 C216 112.13(10) . . ?
C218 Fe2 C216 68.56(10) . . ?
C213 Fe2 C216 150.22(11) . . ?
C217 Fe2 C214 147.85(11) . . ?
C211 Fe2 C214 67.44(10) . . ?
C218 Fe2 C214 114.94(11) . . ?
C213 Fe2 C214 40.54(11) . . ?
C216 Fe2 C214 169.08(11) . . ?
C217 Fe2 C215 169.22(10) . . ?
C211 Fe2 C215 40.59(10) . . ?
C218 Fe2 C215 149.81(11) . . ?
C213 Fe2 C215 68.24(11) . . ?
C216 Fe2 C215 132.27(10) . . ?
C214 Fe2 C215 40.28(10) . . ?
C217 Fe2 C219 68.79(11) . . ?
C211 Fe2 C219 154.68(12) . . ?
C218 Fe2 C219 40.46(12) . . ?
C213 Fe2 C219 125.31(11) . . ?
C216 Fe2 C219 68.53(10) . . ?
C214 Fe2 C219 106.92(11) . . ?
C215 Fe2 C219 119.01(11) . . ?
C217 Fe2 C212 105.81(11) . . ?
C211 Fe2 C212 40.55(10) . . ?
C218 Fe2 C212 124.97(12) . . ?
C213 Fe2 C212 40.51(10) . . ?
C216 Fe2 C212 118.93(11) . . ?
C214 Fe2 C212 68.39(11) . . ?
C215 Fe2 C212 68.94(11) . . ?
C219 Fe2 C212 162.71(11) . . ?
C217 Fe2 C220 68.94(11) . . ?
C211 Fe2 C220 123.05(11) . . ?
C218 Fe2 C220 68.10(12) . . ?
C213 Fe2 C220 164.67(11) . . ?
C216 Fe2 C220 40.91(10) . . ?
C214 Fe2 C220 129.38(11) . . ?
C215 Fe2 C220 111.52(11) . . ?
C219 Fe2 C220 40.38(10) . . ?
C212 Fe2 C220 154.73(10) . . ?
C216 P2 C221 105.13(11) . . ?
C216 P2 C227 107.66(12) . . ?
C221 P2 C227 102.22(12) . . ?
C216 P2 Pd2 106.26(9) . . ?
C221 P2 Pd2 117.19(8) . . ?
C227 P2 Pd2 117.48(8) . . ?
N22 N21 C25 114.6(2) . . ?
N22 N21 C211 116.2(2) . . ?
C25 N21 C211 129.0(2) . . ?
N23 N22 N21 102.6(2) . . ?
N22 N23 C24 113.5(2) . . ?
N22 N23 C233 117.8(2) . . ?
C24 N23 C233 128.7(2) . . ?
N23 C24 C25 106.2(2) . . ?
N23 C24 C234 123.6(2) . . ?
C25 C24 C234 130.0(2) . . ?
N21 C25 C24 103.1(2) . . ?
N21 C25 Pd2 124.43(18) . . ?
C24 C25 Pd2 132.42(19) . . ?
C215 C211 C212 110.5(2) . . ?
C215 C211 N21 123.2(2) . . ?
C212 C211 N21 126.3(2) . . ?
C215 C211 Fe2 70.51(14) . . ?
C212 C211 Fe2 70.96(15) . . ?
N21 C211 Fe2 127.37(18) . . ?
C211 C212 C213 105.5(2) . . ?
C211 C212 Fe2 68.48(15) . . ?
C213 C212 Fe2 68.85(15) . . ?
C211 C212 H212 127.2 . . ?
C213 C212 H212 127.2 . . ?
Fe2 C212 H212 127.0 . . ?
C214 C213 C212 109.1(2) . . ?
C214 C213 Fe2 70.11(15) . . ?
C212 C213 Fe2 70.64(15) . . ?
C214 C213 H213 125.4 . . ?
C212 C213 H213 125.4 . . ?
Fe2 C213 H213 125.4 . . ?
C215 C214 C213 108.4(2) . . ?
C215 C214 Fe2 69.94(15) . . ?
C213 C214 Fe2 69.36(15) . . ?
C215 C214 H214 125.8 . . ?
C213 C214 H214 125.8 . . ?
Fe2 C214 H214 126.5 . . ?
C214 C215 C211 106.4(2) . . ?
C214 C215 Fe2 69.78(15) . . ?
C211 C215 Fe2 68.90(15) . . ?
C214 C215 H215 126.8 . . ?
C211 C215 H215 126.8 . . ?
Fe2 C215 H215 126.1 . . ?
C217 C216 C220 107.8(2) . . ?
C217 C216 P2 120.8(2) . . ?
C220 C216 P2 131.4(2) . . ?
C217 C216 Fe2 68.83(14) . . ?
C220 C216 Fe2 70.18(14) . . ?
P2 C216 Fe2 125.41(13) . . ?
C218 C217 C216 107.4(2) . . ?
C218 C217 Fe2 69.74(15) . . ?
C216 C217 Fe2 70.05(15) . . ?
C218 C217 H217 126.3 . . ?
C216 C217 H217 126.3 . . ?
Fe2 C217 H217 125.5 . . ?
C219 C218 C217 109.0(2) . . ?
C219 C218 Fe2 70.55(15) . . ?
C217 C218 Fe2 69.34(14) . . ?
C219 C218 H218 125.5 . . ?
C217 C218 H218 125.5 . . ?
Fe2 C218 H218 126.2 . . ?
C218 C219 C220 108.0(2) . . ?
C218 C219 Fe2 69.00(15) . . ?
C220 C219 Fe2 70.10(14) . . ?
C218 C219 H219 126.0 . . ?
C220 C219 H219 126.0 . . ?
Fe2 C219 H219 126.5 . . ?
C219 C220 C216 107.8(2) . . ?
C219 C220 Fe2 69.52(15) . . ?
C216 C220 Fe2 68.90(14) . . ?
C219 C220 H220 126.1 . . ?
C216 C220 H220 126.1 . . ?
Fe2 C220 H220 127.0 . . ?
C226 C221 C222 119.8(2) . . ?
C226 C221 P2 119.93(19) . . ?
C222 C221 P2 120.11(19) . . ?
C223 C222 C221 119.6(2) . . ?
C223 C222 H222 120.2 . . ?
C221 C222 H222 120.2 . . ?
C224 C223 C222 120.4(2) . . ?
C224 C223 H223 119.8 . . ?
C222 C223 H223 119.8 . . ?
C225 C224 C223 119.7(2) . . ?
C225 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C226 C225 C224 120.5(2) . . ?
C226 C225 H225 119.8 . . ?
C224 C225 H225 119.8 . . ?
C225 C226 C221 120.1(2) . . ?
C225 C226 H226 120.0 . . ?
C221 C226 H226 120.0 . . ?
C228 C227 C232 118.7(2) . . ?
C228 C227 P2 122.1(2) . . ?
C232 C227 P2 119.1(2) . . ?
C227 C228 C229 120.1(3) . . ?
C227 C228 H228 119.9 . . ?
C229 C228 H228 119.9 . . ?
C230 C229 C228 120.0(3) . . ?
C230 C229 H229 120.0 . . ?
C228 C229 H229 120.0 . . ?
C231 C230 C229 120.4(3) . . ?
C231 C230 H230 119.8 . . ?
C229 C230 H230 119.8 . . ?
C230 C231 C232 120.3(3) . . ?
C230 C231 H231 119.9 . . ?
C232 C231 H231 119.9 . . ?
C231 C232 C227 120.5(3) . . ?
C231 C232 H232 119.8 . . ?
C227 C232 H232 119.8 . . ?
N23 C233 H23A 109.5 . . ?
N23 C233 H23B 109.5 . . ?
H23A C233 H23B 109.5 . . ?
N23 C233 H23C 109.5 . . ?
H23A C233 H23C 109.5 . . ?
H23B C233 H23C 109.5 . . ?
C24 C234 C235 114.5(2) . . ?
C24 C234 H23D 108.6 . . ?
C235 C234 H23D 108.6 . . ?
C24 C234 H23E 108.6 . . ?
C235 C234 H23E 108.6 . . ?
H23D C234 H23E 107.6 . . ?
C240 C235 C236 119.2(2) . . ?
C240 C235 C234 120.6(2) . . ?
C236 C235 C234 120.1(2) . . ?
C237 C236 C235 120.1(2) . . ?
C237 C236 H236 119.9 . . ?
C235 C236 H236 119.9 . . ?
C238 C237 C236 120.0(3) . . ?
C238 C237 H237 120.0 . . ?
C236 C237 H237 120.0 . . ?
C239 C238 C237 120.2(2) . . ?
C239 C238 H238 119.9 . . ?
C237 C238 H238 119.9 . . ?
C238 C239 C240 119.9(2) . . ?
C238 C239 H239 120.0 . . ?
C240 C239 H239 120.0 . . ?
C239 C240 C235 120.5(3) . . ?
C239 C240 H240 119.7 . . ?
C235 C240 H240 119.7 . . ?
Cl2S C1S Cl1S 111.9(2) . . ?
Cl2S C1S H1S1 109.2 . . ?
Cl1S C1S H1S1 109.2 . . ?
Cl2S C1S H1S2 109.2 . . ?
Cl1S C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 107.9 . . ?
Cl3S C2S Cl4S 111.3(2) . . ?
Cl3S C2S H2S1 109.4 . . ?
Cl4S C2S H2S1 109.4 . . ?
Cl3S C2S H2S2 109.4 . . ?
Cl4S C2S H2S2 109.4 . . ?
H2S1 C2S H2S2 108.0 . . ?

_refine_diff_density_max         1.136
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_mo_ks549
_database_code_depnum_ccdc_archive 'CCDC 1967592'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-02 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         'C23 H22 B Fe O P'
_chemical_formula_sum            'C23 H22 B Fe O P'
_chemical_formula_weight         412.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3430(5)
_cell_length_b                   17.5042(7)
_cell_length_c                   34.2142(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.5770(10)
_cell_angle_gamma                90
_cell_volume                     7855.2(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.83

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             3424

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.859
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            130382
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.131
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18049
_reflns_number_gt                12731
_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       'Bruker Instrument Service v4.2.9'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (Spek, 2003)'
_computing_publication_material  'Platon (Spek, 2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+8.0320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18049
_refine_ls_number_parameters     973
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Fe1 Fe 0.75720(2) 0.61001(2) 0.45514(2) 0.01420(8) Uani 1 1 d . . . . .
P1 P 0.66128(4) 0.42886(3) 0.44090(2) 0.01381(12) Uani 1 1 d . . . . .
O1 O 0.88685(14) 0.63424(10) 0.56509(5) 0.0307(4) Uani 1 1 d . . . . .
B1 B 0.7419(2) 0.39896(16) 0.40233(8) 0.0218(6) Uani 1 1 d . . . . .
H1B1 H 0.7339 0.3389 0.3984 0.026 Uiso 1 1 d R U . . .
H1B3 H 0.8233 0.4187 0.4126 0.026 Uiso 1 1 d R U . . .
H1B2 H 0.7074 0.4333 0.3756 0.026 Uiso 1 1 d R U . . .
Fe2 Fe 0.73942(2) 1.11057(2) 0.54387(2) 0.01657(8) Uani 1 1 d . . . . .
P2 P 0.83673(4) 0.92983(3) 0.55870(2) 0.01394(12) Uani 1 1 d . . . . .
O2 O 0.61568(15) 1.13193(11) 0.43262(6) 0.0339(4) Uani 1 1 d . . . . .
B2 B 0.7535(2) 0.89949(17) 0.59611(8) 0.0228(6) Uani 1 1 d . . . . .
H2B1 H 0.7835 0.9350 0.6220 0.027 Uiso 1 1 d R U . . .
H2B2 H 0.7676 0.8352 0.6016 0.027 Uiso 1 1 d R U . . .
H2B3 H 0.6776 0.9136 0.5858 0.027 Uiso 1 1 d R U . . .
Fe3 Fe 0.48900(2) 0.41320(2) 0.79466(2) 0.01788(8) Uani 1 1 d . . . . .
P3 P 0.58626(4) 0.59409(3) 0.80805(2) 0.01580(12) Uani 1 1 d . . . . .
O3 O 0.36332(15) 0.38770(11) 0.68471(5) 0.0331(4) Uani 1 1 d . . . . .
B3 B 0.5041(2) 0.62418(17) 0.84594(8) 0.0245(6) Uani 1 1 d . . . . .
H3B1 H 0.5169 0.6807 0.8512 0.029 Uiso 1 1 d R U . . .
H3B2 H 0.5320 0.5920 0.8737 0.029 Uiso 1 1 d R U . . .
H3B3 H 0.4208 0.6071 0.8350 0.029 Uiso 1 1 d R U . . .
Fe4 Fe 1.00762(2) 0.63353(2) 0.70593(2) 0.01581(8) Uani 1 1 d . . . . .
P4 P 0.91124(4) 0.45272(3) 0.69037(2) 0.01512(12) Uani 1 1 d . . . . .
B4 B 0.9940(2) 0.42307(17) 0.65262(8) 0.0236(6) Uani 1 1 d . . . . .
H4B1 H 0.9834 0.3552 0.6463 0.028 Uiso 1 1 d R U . . .
H4B2 H 0.9605 0.4533 0.6247 0.028 Uiso 1 1 d R U . . .
H4B3 H 1.0712 0.4408 0.6648 0.028 Uiso 1 1 d R U . . .
O4 O 1.13468(15) 0.65409(11) 0.81708(5) 0.0343(4) Uani 1 1 d . . . . .
C101 C 0.88761(17) 0.60930(13) 0.49719(7) 0.0192(5) Uani 1 1 d . . . . .
C102 C 0.89498(17) 0.55616(14) 0.46582(7) 0.0209(5) Uani 1 1 d . . . . .
H102 H 0.9054 0.5026 0.4688 0.025 Uiso 1 1 calc R U . . .
C103 C 0.88407(18) 0.59749(14) 0.42961(8) 0.0246(5) Uani 1 1 d . . . . .
H103 H 0.8863 0.5766 0.4042 0.030 Uiso 1 1 calc R U . . .
C104 C 0.86913(18) 0.67567(14) 0.43817(7) 0.0237(5) Uani 1 1 d . . . . .
H104 H 0.8596 0.7160 0.4193 0.028 Uiso 1 1 calc R U . . .
C105 C 0.87082(18) 0.68369(13) 0.47949(7) 0.0203(5) Uani 1 1 d . . . . .
H105 H 0.8624 0.7299 0.4930 0.024 Uiso 1 1 calc R U . . .
C106 C 0.64452(16) 0.53015(12) 0.44447(7) 0.0153(5) Uani 1 1 d . . . . .
C107 C 0.63679(17) 0.58214(13) 0.41152(7) 0.0187(5) Uani 1 1 d . . . . .
H107 H 0.6405 0.5690 0.3849 0.022 Uiso 1 1 calc R U . . .
C108 C 0.62265(18) 0.65672(14) 0.42601(7) 0.0232(5) Uani 1 1 d . . . . .
H108 H 0.6147 0.7022 0.4106 0.028 Uiso 1 1 calc R U . . .
C109 C 0.62240(18) 0.65195(13) 0.46736(7) 0.0214(5) Uani 1 1 d . . . . .
H109 H 0.6147 0.6937 0.4843 0.026 Uiso 1 1 calc R U . . .
C110 C 0.63558(17) 0.57438(13) 0.47907(7) 0.0177(5) Uani 1 1 d . . . . .
H110 H 0.6381 0.5550 0.5052 0.021 Uiso 1 1 calc R U . . .
C111 C 0.88722(18) 0.58864(14) 0.53835(7) 0.0230(5) Uani 1 1 d . . . . .
H111 H 0.8873 0.5358 0.5448 0.028 Uiso 1 1 calc R U . . .
C112 C 0.53298(17) 0.39003(12) 0.42947(6) 0.0153(5) Uani 1 1 d . . . . .
C113 C 0.44673(17) 0.43648(13) 0.42176(7) 0.0184(5) Uani 1 1 d . . . . .
H113 H 0.4540 0.4905 0.4220 0.022 Uiso 1 1 calc R U . . .
C114 C 0.35014(18) 0.40404(14) 0.41378(7) 0.0224(5) Uani 1 1 d . . . . .
H114 H 0.2915 0.4359 0.4086 0.027 Uiso 1 1 calc R U . . .
C115 C 0.33912(19) 0.32556(14) 0.41340(7) 0.0250(6) Uani 1 1 d . . . . .
H115 H 0.2729 0.3036 0.4084 0.030 Uiso 1 1 calc R U . . .
C116 C 0.42433(19) 0.27888(14) 0.42034(7) 0.0253(5) Uani 1 1 d . . . . .
H116 H 0.4164 0.2249 0.4195 0.030 Uiso 1 1 calc R U . . .
C117 C 0.52155(18) 0.31077(13) 0.42849(7) 0.0209(5) Uani 1 1 d . . . . .
H117 H 0.5799 0.2787 0.4334 0.025 Uiso 1 1 calc R U . . .
C118 C 0.70839(17) 0.39754(12) 0.49139(6) 0.0157(5) Uani 1 1 d . . . . .
C119 C 0.64494(18) 0.39925(13) 0.51978(7) 0.0205(5) Uani 1 1 d . . . . .
H119 H 0.5755 0.4137 0.5122 0.025 Uiso 1 1 calc R U . . .
C120 C 0.6837(2) 0.37975(14) 0.55905(7) 0.0274(6) Uani 1 1 d . . . . .
H120 H 0.6407 0.3810 0.5783 0.033 Uiso 1 1 calc R U . . .
C121 C 0.7846(2) 0.35859(14) 0.57007(8) 0.0294(6) Uani 1 1 d . . . . .
H121 H 0.8110 0.3462 0.5970 0.035 Uiso 1 1 calc R U . . .
C122 C 0.84760(19) 0.35526(14) 0.54211(8) 0.0269(6) Uani 1 1 d . . . . .
H122 H 0.9167 0.3399 0.5499 0.032 Uiso 1 1 calc R U . . .
C123 C 0.80969(18) 0.37439(13) 0.50267(7) 0.0207(5) Uani 1 1 d . . . . .
H123 H 0.8527 0.3717 0.4835 0.025 Uiso 1 1 calc R U . . .
C201 C 0.61139(18) 1.10928(13) 0.50067(7) 0.0220(5) Uani 1 1 d . . . . .
C202 C 0.60198(18) 1.05621(14) 0.53197(8) 0.0233(5) Uani 1 1 d . . . . .
H202 H 0.5919 1.0026 0.5290 0.028 Uiso 1 1 calc R U . . .
C203 C 0.61036(19) 1.09789(15) 0.56792(8) 0.0284(6) Uani 1 1 d . . . . .
H203 H 0.6066 1.0772 0.5933 0.034 Uiso 1 1 calc R U . . .
C204 C 0.6253(2) 1.17599(15) 0.55939(8) 0.0290(6) Uani 1 1 d . . . . .
H204 H 0.6331 1.2165 0.5782 0.035 Uiso 1 1 calc R U . . .
C205 C 0.62655(19) 1.18358(14) 0.51826(8) 0.0245(5) Uani 1 1 d . . . . .
H205 H 0.6358 1.2297 0.5048 0.029 Uiso 1 1 calc R U . . .
C206 C 0.85255(16) 1.03124(12) 0.55534(7) 0.0163(5) Uani 1 1 d . . . . .
C207 C 0.85805(18) 1.08298(13) 0.58830(7) 0.0222(5) Uani 1 1 d . . . . .
H207 H 0.8533 1.0696 0.6148 0.027 Uiso 1 1 calc R U . . .
C208 C 0.87197(19) 1.15788(14) 0.57394(8) 0.0270(6) Uani 1 1 d . . . . .
H208 H 0.8782 1.2033 0.5894 0.032 Uiso 1 1 calc R U . . .
C209 C 0.87492(18) 1.15340(14) 0.53286(8) 0.0258(6) Uani 1 1 d . . . . .
H209 H 0.8833 1.1953 0.5161 0.031 Uiso 1 1 calc R U . . .
C210 C 0.86319(17) 1.07573(13) 0.52102(7) 0.0187(5) Uani 1 1 d . . . . .
H210 H 0.8625 1.0565 0.4950 0.022 Uiso 1 1 calc R U . . .
C211 C 0.61458(19) 1.08766(15) 0.45975(8) 0.0261(6) Uani 1 1 d . . . . .
H211 H 0.6159 1.0347 0.4539 0.031 Uiso 1 1 calc R U . . .
C212 C 0.96529(17) 0.89178(13) 0.57157(6) 0.0163(5) Uani 1 1 d . . . . .
C213 C 1.05047(17) 0.93863(13) 0.57973(7) 0.0191(5) Uani 1 1 d . . . . .
H213 H 1.0425 0.9926 0.5793 0.023 Uiso 1 1 calc R U . . .
C214 C 1.14760(19) 0.90670(15) 0.58861(7) 0.0252(6) Uani 1 1 d . . . . .
H214 H 1.2058 0.9389 0.5942 0.030 Uiso 1 1 calc R U . . .
C215 C 1.1594(2) 0.82809(15) 0.58935(8) 0.0277(6) Uani 1 1 d . . . . .
H215 H 1.2258 0.8064 0.5951 0.033 Uiso 1 1 calc R U . . .
C216 C 1.0746(2) 0.78095(15) 0.58171(8) 0.0272(6) Uani 1 1 d . . . . .
H216 H 1.0827 0.7270 0.5825 0.033 Uiso 1 1 calc R U . . .
C217 C 0.97770(19) 0.81257(13) 0.57292(7) 0.0219(5) Uani 1 1 d . . . . .
H217 H 0.9196 0.7802 0.5678 0.026 Uiso 1 1 calc R U . . .
C218 C 0.79432(17) 0.89813(12) 0.50806(6) 0.0151(4) Uani 1 1 d . . . . .
C219 C 0.86121(18) 0.89922(13) 0.48107(7) 0.0196(5) Uani 1 1 d . . . . .
H219 H 0.9300 0.9146 0.4896 0.024 Uiso 1 1 calc R U . . .
C220 C 0.8275(2) 0.87788(13) 0.44189(7) 0.0244(5) Uani 1 1 d . . . . .
H220 H 0.8732 0.8785 0.4236 0.029 Uiso 1 1 calc R U . . .
C221 C 0.7275(2) 0.85574(14) 0.42933(7) 0.0263(6) Uani 1 1 d . . . . .
H221 H 0.7043 0.8420 0.4023 0.032 Uiso 1 1 calc R U . . .
C222 C 0.66057(19) 0.85351(13) 0.45595(8) 0.0251(6) Uani 1 1 d . . . . .
H222 H 0.5920 0.8378 0.4472 0.030 Uiso 1 1 calc R U . . .
C223 C 0.69393(18) 0.87428(13) 0.49538(7) 0.0200(5) Uani 1 1 d . . . . .
H223 H 0.6484 0.8722 0.5137 0.024 Uiso 1 1 calc R U . . .
C301 C 0.35958(18) 0.41370(14) 0.75224(7) 0.0229(5) Uani 1 1 d . . . . .
C302 C 0.35144(17) 0.46767(15) 0.78319(8) 0.0243(5) Uani 1 1 d . . . . .
H302 H 0.3413 0.5212 0.7798 0.029 Uiso 1 1 calc R U . . .
C303 C 0.36124(19) 0.42724(16) 0.81945(8) 0.0299(6) Uani 1 1 d . . . . .
H303 H 0.3584 0.4488 0.8447 0.036 Uiso 1 1 calc R U . . .
C304 C 0.3760(2) 0.34870(15) 0.81159(8) 0.0287(6) Uani 1 1 d . . . . .
H304 H 0.3849 0.3089 0.8308 0.034 Uiso 1 1 calc R U . . .
C305 C 0.37517(19) 0.33961(14) 0.77031(8) 0.0249(5) Uani 1 1 d . . . . .
H305 H 0.3834 0.2930 0.7571 0.030 Uiso 1 1 calc R U . . .
C306 C 0.60190(17) 0.49317(14) 0.80502(7) 0.0197(5) Uani 1 1 d . U . . .
C307 C 0.60874(18) 0.44153(14) 0.83833(7) 0.0235(5) Uani 1 1 d . . . . .
H307 H 0.6048 0.4553 0.8649 0.028 Uiso 1 1 calc R U . . .
C308 C 0.62247(19) 0.36651(14) 0.82438(8) 0.0284(6) Uani 1 1 d . . . . .
H308 H 0.6295 0.3214 0.8401 0.034 Uiso 1 1 calc R U . . .
C309 C 0.62387(19) 0.37039(14) 0.78315(8) 0.0262(6) Uani 1 1 d . . . . .
H309 H 0.6317 0.3283 0.7665 0.031 Uiso 1 1 calc R U . . .
C310 C 0.61169(17) 0.44784(13) 0.77095(7) 0.0215(5) Uani 1 1 d . . . . .
H310 H 0.6103 0.4665 0.7448 0.026 Uiso 1 1 calc R U . . .
C311 C 0.36152(18) 0.43367(15) 0.71106(8) 0.0256(5) Uani 1 1 d . . . . .
H311 H 0.3614 0.4864 0.7044 0.031 Uiso 1 1 calc R U . . .
C312 C 0.71488(17) 0.63202(13) 0.82037(7) 0.0176(5) Uani 1 1 d . . . . .
C313 C 0.80014(17) 0.58463(14) 0.82874(7) 0.0205(5) Uani 1 1 d . . . . .
H313 H 0.7920 0.5307 0.8284 0.025 Uiso 1 1 calc R U . . .
C314 C 0.89708(19) 0.61661(15) 0.83765(7) 0.0256(6) Uani 1 1 d . . . . .
H314 H 0.9552 0.5844 0.8434 0.031 Uiso 1 1 calc R U . . .
C315 C 0.9093(2) 0.69506(16) 0.83821(8) 0.0300(6) Uani 1 1 d . . . . .
H315 H 0.9758 0.7166 0.8438 0.036 Uiso 1 1 calc R U . . .
C316 C 0.8246(2) 0.74229(15) 0.83062(7) 0.0276(6) Uani 1 1 d . . . . .
H316 H 0.8331 0.7962 0.8316 0.033 Uiso 1 1 calc R U . . .
C317 C 0.72747(19) 0.71112(14) 0.82157(7) 0.0233(5) Uani 1 1 d . . . . .
H317 H 0.6696 0.7437 0.8162 0.028 Uiso 1 1 calc R U . . .
C318 C 0.54175(17) 0.62512(13) 0.75739(7) 0.0180(5) Uani 1 1 d . . . . .
C319 C 0.60658(19) 0.62350(13) 0.72975(7) 0.0219(5) Uani 1 1 d . . . . .
H319 H 0.6757 0.6085 0.7378 0.026 Uiso 1 1 calc R U . . .
C320 C 0.5704(2) 0.64386(14) 0.69039(7) 0.0281(6) Uani 1 1 d . . . . .
H320 H 0.6149 0.6430 0.6716 0.034 Uiso 1 1 calc R U . . .
C321 C 0.4695(2) 0.66531(14) 0.67861(8) 0.0300(6) Uani 1 1 d . . . . .
H321 H 0.4444 0.6780 0.6516 0.036 Uiso 1 1 calc R U . . .
C322 C 0.4050(2) 0.66845(14) 0.70594(8) 0.0288(6) Uani 1 1 d . . . . .
H322 H 0.3361 0.6840 0.6978 0.035 Uiso 1 1 calc R U . . .
C323 C 0.44118(18) 0.64884(13) 0.74540(7) 0.0220(5) Uani 1 1 d . . . . .
H323 H 0.3971 0.6516 0.7642 0.026 Uiso 1 1 calc R U . . .
C401 C 1.13649(18) 0.63205(14) 0.74876(7) 0.0211(5) Uani 1 1 d . . . . .
C402 C 1.14521(17) 0.57956(14) 0.71725(7) 0.0220(5) Uani 1 1 d . . . . .
H402 H 1.1553 0.5260 0.7200 0.026 Uiso 1 1 calc R U . . .
C403 C 1.13615(19) 0.62154(15) 0.68149(8) 0.0260(6) Uani 1 1 d . . . . .
H403 H 1.1394 0.6012 0.6560 0.031 Uiso 1 1 calc R U . . .
C404 C 1.12129(18) 0.69962(15) 0.69032(8) 0.0257(6) Uani 1 1 d . . . . .
H404 H 1.1130 0.7404 0.6717 0.031 Uiso 1 1 calc R U . . .
C405 C 1.12083(18) 0.70658(14) 0.73157(7) 0.0231(5) Uani 1 1 d . . . . .
H405 H 1.1118 0.7525 0.7453 0.028 Uiso 1 1 calc R U . . .
C406 C 0.89469(16) 0.55404(12) 0.69426(6) 0.0147(4) Uani 1 1 d . . . . .
C407 C 0.88856(18) 0.60639(13) 0.66168(7) 0.0195(5) Uani 1 1 d . . . . .
H407 H 0.8932 0.5936 0.6351 0.023 Uiso 1 1 calc R U . . .
C408 C 0.87423(18) 0.68087(14) 0.67630(8) 0.0245(5) Uani 1 1 d . . . . .
H408 H 0.8674 0.7265 0.6610 0.029 Uiso 1 1 calc R U . . .
C409 C 0.87187(18) 0.67564(14) 0.71745(8) 0.0236(5) Uani 1 1 d . . . . .
H409 H 0.8634 0.7171 0.7345 0.028 Uiso 1 1 calc R U . . .
C410 C 0.88443(17) 0.59770(13) 0.72887(7) 0.0184(5) Uani 1 1 d . . . . .
H410 H 0.8858 0.5779 0.7548 0.022 Uiso 1 1 calc R U . . .
C411 C 1.13472(18) 0.60981(15) 0.78976(8) 0.0254(5) Uani 1 1 d . . . . .
H411 H 1.1335 0.5567 0.7955 0.030 Uiso 1 1 calc R U . . .
C412 C 0.78313(17) 0.41401(13) 0.67825(6) 0.0174(5) Uani 1 1 d . . . . .
C413 C 0.69695(17) 0.46013(13) 0.67072(7) 0.0192(5) Uani 1 1 d . . . . .
H413 H 0.7043 0.5141 0.6709 0.023 Uiso 1 1 calc R U . . .
C414 C 0.60029(18) 0.42791(15) 0.66287(7) 0.0244(5) Uani 1 1 d . . . . .
H414 H 0.5417 0.4598 0.6578 0.029 Uiso 1 1 calc R U . . .
C415 C 0.5895(2) 0.34916(15) 0.66250(8) 0.0267(6) Uani 1 1 d . . . . .
H415 H 0.5233 0.3271 0.6577 0.032 Uiso 1 1 calc R U . . .
C416 C 0.6746(2) 0.30243(14) 0.66910(8) 0.0271(6) Uani 1 1 d . . . . .
H416 H 0.6668 0.2485 0.6682 0.033 Uiso 1 1 calc R U . . .
C417 C 0.77184(19) 0.33460(13) 0.67706(7) 0.0224(5) Uani 1 1 d . . . . .
H417 H 0.8303 0.3026 0.6817 0.027 Uiso 1 1 calc R U . . .
C418 C 0.95535(17) 0.42074(13) 0.74089(7) 0.0171(5) Uani 1 1 d . . . . .
C419 C 0.88957(19) 0.42171(13) 0.76835(7) 0.0214(5) Uani 1 1 d . . . . .
H419 H 0.8205 0.4366 0.7601 0.026 Uiso 1 1 calc R U . . .
C420 C 0.9247(2) 0.40101(14) 0.80752(7) 0.0274(6) Uani 1 1 d . . . . .
H420 H 0.8798 0.4018 0.8261 0.033 Uiso 1 1 calc R U . . .
C421 C 1.0249(2) 0.37926(14) 0.81956(7) 0.0284(6) Uani 1 1 d . . . . .
H421 H 1.0491 0.3656 0.8465 0.034 Uiso 1 1 calc R U . . .
C422 C 1.09062(19) 0.37717(14) 0.79253(8) 0.0268(6) Uani 1 1 d . . . . .
H422 H 1.1595 0.3620 0.8010 0.032 Uiso 1 1 calc R U . . .
C423 C 1.05589(18) 0.39727(13) 0.75310(7) 0.0208(5) Uani 1 1 d . . . . .
H423 H 1.1007 0.3950 0.7345 0.025 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
Fe1 C106 2.036(2) . ?
Fe1 C102 2.038(2) . ?
Fe1 C107 2.041(2) . ?
Fe1 C101 2.044(2) . ?
Fe1 C110 2.045(2) . ?
Fe1 C105 2.047(2) . ?
Fe1 C104 2.051(2) . ?
Fe1 C103 2.054(2) . ?
Fe1 C109 2.055(2) . ?
Fe1 C108 2.056(2) . ?
P1 C106 1.794(2) . ?
P1 C118 1.811(2) . ?
P1 C112 1.817(2) . ?
P1 B1 1.922(3) . ?
O1 C111 1.215(3) . ?
B1 H1B1 1.0627 . ?
B1 H1B3 1.1322 . ?
B1 H1B2 1.1195 . ?
Fe2 C206 2.036(2) . ?
Fe2 C202 2.040(2) . ?
Fe2 C207 2.041(2) . ?
Fe2 C201 2.044(2) . ?
Fe2 C205 2.046(2) . ?
Fe2 C210 2.046(2) . ?
Fe2 C208 2.050(3) . ?
Fe2 C204 2.052(2) . ?
Fe2 C203 2.052(3) . ?
Fe2 C209 2.055(2) . ?
P2 C206 1.794(2) . ?
P2 C218 1.808(2) . ?
P2 C212 1.817(2) . ?
P2 B2 1.917(3) . ?
O2 C211 1.211(3) . ?
B2 H2B1 1.0954 . ?
B2 H2B2 1.1510 . ?
B2 H2B3 1.0392 . ?
Fe3 C307 2.038(2) . ?
Fe3 C306 2.039(2) . ?
Fe3 C302 2.041(2) . ?
Fe3 C301 2.042(2) . ?
Fe3 C310 2.048(2) . ?
Fe3 C305 2.048(2) . ?
Fe3 C304 2.051(2) . ?
Fe3 C308 2.051(3) . ?
Fe3 C309 2.053(3) . ?
Fe3 C303 2.054(3) . ?
P3 C306 1.784(2) . ?
P3 C318 1.809(2) . ?
P3 C312 1.816(2) . ?
P3 B3 1.919(3) . ?
O3 C311 1.212(3) . ?
B3 H3B1 1.0140 . ?
B3 H3B2 1.1080 . ?
B3 H3B3 1.1458 . ?
Fe4 C406 2.036(2) . ?
Fe4 C402 2.038(2) . ?
Fe4 C407 2.039(2) . ?
Fe4 C401 2.045(2) . ?
Fe4 C410 2.046(2) . ?
Fe4 C405 2.049(2) . ?
Fe4 C403 2.052(2) . ?
Fe4 C408 2.054(2) . ?
Fe4 C404 2.055(2) . ?
Fe4 C409 2.059(2) . ?
P4 C406 1.795(2) . ?
P4 C418 1.809(2) . ?
P4 C412 1.815(2) . ?
P4 B4 1.919(3) . ?
B4 H4B1 1.2111 . ?
B4 H4B2 1.1107 . ?
B4 H4B3 1.0831 . ?
O4 C411 1.215(3) . ?
C101 C105 1.436(3) . ?
C101 C102 1.437(3) . ?
C101 C111 1.455(3) . ?
C102 C103 1.419(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.421(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.417(3) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C110 1.438(3) . ?
C106 C107 1.438(3) . ?
C107 C108 1.421(3) . ?
C107 H107 0.9500 . ?
C108 C109 1.418(3) . ?
C108 H108 0.9500 . ?
C109 C110 1.418(3) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C113 1.394(3) . ?
C112 C117 1.396(3) . ?
C113 C114 1.389(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.381(3) . ?
C114 H114 0.9500 . ?
C115 C116 1.385(4) . ?
C115 H115 0.9500 . ?
C116 C117 1.393(3) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 C123 1.396(3) . ?
C118 C119 1.401(3) . ?
C119 C120 1.391(3) . ?
C119 H119 0.9500 . ?
C120 C121 1.380(4) . ?
C120 H120 0.9500 . ?
C121 C122 1.386(4) . ?
C121 H121 0.9500 . ?
C122 C123 1.392(3) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C201 C205 1.432(3) . ?
C201 C202 1.440(3) . ?
C201 C211 1.458(3) . ?
C202 C203 1.417(4) . ?
C202 H202 0.9500 . ?
C203 C204 1.419(4) . ?
C203 H203 0.9500 . ?
C204 C205 1.417(4) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C206 C207 1.438(3) . ?
C206 C210 1.438(3) . ?
C207 C208 1.424(4) . ?
C207 H207 0.9500 . ?
C208 C209 1.415(4) . ?
C208 H208 0.9500 . ?
C209 C210 1.419(3) . ?
C209 H209 0.9500 . ?
C210 H210 0.9500 . ?
C211 H211 0.9500 . ?
C212 C213 1.388(3) . ?
C212 C217 1.396(3) . ?
C213 C214 1.393(3) . ?
C213 H213 0.9500 . ?
C214 C215 1.385(4) . ?
C214 H214 0.9500 . ?
C215 C216 1.387(4) . ?
C215 H215 0.9500 . ?
C216 C217 1.387(3) . ?
C216 H216 0.9500 . ?
C217 H217 0.9500 . ?
C218 C223 1.394(3) . ?
C218 C219 1.397(3) . ?
C219 C220 1.385(3) . ?
C219 H219 0.9500 . ?
C220 C221 1.380(4) . ?
C220 H220 0.9500 . ?
C221 C222 1.388(4) . ?
C221 H221 0.9500 . ?
C222 C223 1.389(3) . ?
C222 H222 0.9500 . ?
C223 H223 0.9500 . ?
C301 C305 1.435(3) . ?
C301 C302 1.438(3) . ?
C301 C311 1.456(3) . ?
C302 C303 1.413(4) . ?
C302 H302 0.9500 . ?
C303 C304 1.421(4) . ?
C303 H303 0.9500 . ?
C304 C305 1.419(4) . ?
C304 H304 0.9500 . ?
C305 H305 0.9500 . ?
C306 C310 1.436(3) . ?
C306 C307 1.444(3) . ?
C307 C308 1.420(4) . ?
C307 H307 0.9500 . ?
C308 C309 1.416(4) . ?
C308 H308 0.9500 . ?
C309 C310 1.419(3) . ?
C309 H309 0.9500 . ?
C310 H310 0.9500 . ?
C311 H311 0.9500 . ?
C312 C313 1.395(3) . ?
C312 C317 1.395(3) . ?
C313 C314 1.391(3) . ?
C313 H313 0.9500 . ?
C314 C315 1.383(4) . ?
C314 H314 0.9500 . ?
C315 C316 1.386(4) . ?
C315 H315 0.9500 . ?
C316 C317 1.388(3) . ?
C316 H316 0.9500 . ?
C317 H317 0.9500 . ?
C318 C323 1.393(3) . ?
C318 C319 1.394(3) . ?
C319 C320 1.391(3) . ?
C319 H319 0.9500 . ?
C320 C321 1.385(4) . ?
C320 H320 0.9500 . ?
C321 C322 1.383(4) . ?
C321 H321 0.9500 . ?
C322 C323 1.391(3) . ?
C322 H322 0.9500 . ?
C323 H323 0.9500 . ?
C401 C405 1.431(3) . ?
C401 C402 1.437(3) . ?
C401 C411 1.460(3) . ?
C402 C403 1.413(4) . ?
C402 H402 0.9500 . ?
C403 C404 1.421(4) . ?
C403 H403 0.9500 . ?
C404 C405 1.418(3) . ?
C404 H404 0.9500 . ?
C405 H405 0.9500 . ?
C406 C407 1.434(3) . ?
C406 C410 1.437(3) . ?
C407 C408 1.422(3) . ?
C407 H407 0.9500 . ?
C408 C409 1.417(3) . ?
C408 H408 0.9500 . ?
C409 C410 1.421(3) . ?
C409 H409 0.9500 . ?
C410 H410 0.9500 . ?
C411 H411 0.9500 . ?
C412 C413 1.390(3) . ?
C412 C417 1.398(3) . ?
C413 C414 1.388(3) . ?
C413 H413 0.9500 . ?
C414 C415 1.386(4) . ?
C414 H414 0.9500 . ?
C415 C416 1.384(4) . ?
C415 H415 0.9500 . ?
C416 C417 1.394(3) . ?
C416 H416 0.9500 . ?
C417 H417 0.9500 . ?
C418 C423 1.392(3) . ?
C418 C419 1.399(3) . ?
C419 C420 1.384(3) . ?
C419 H419 0.9500 . ?
C420 C421 1.379(4) . ?
C420 H420 0.9500 . ?
C421 C422 1.386(4) . ?
C421 H421 0.9500 . ?
C422 C423 1.389(3) . ?
C422 H422 0.9500 . ?
C423 H423 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
C106 Fe1 C102 109.06(9) . . ?
C106 Fe1 C107 41.29(9) . . ?
C102 Fe1 C107 125.69(9) . . ?
C106 Fe1 C101 128.84(9) . . ?
C102 Fe1 C101 41.22(9) . . ?
C107 Fe1 C101 165.29(9) . . ?
C106 Fe1 C110 41.25(9) . . ?
C102 Fe1 C110 122.90(10) . . ?
C107 Fe1 C110 69.13(9) . . ?
C101 Fe1 C110 110.61(9) . . ?
C106 Fe1 C105 166.55(9) . . ?
C102 Fe1 C105 69.04(10) . . ?
C107 Fe1 C105 150.78(9) . . ?
C101 Fe1 C105 41.10(9) . . ?
C110 Fe1 C105 127.74(9) . . ?
C106 Fe1 C104 152.37(10) . . ?
C102 Fe1 C104 68.30(10) . . ?
C107 Fe1 C104 116.32(10) . . ?
C101 Fe1 C104 68.45(10) . . ?
C110 Fe1 C104 163.13(10) . . ?
C105 Fe1 C104 40.44(9) . . ?
C106 Fe1 C103 119.31(9) . . ?
C102 Fe1 C103 40.57(10) . . ?
C107 Fe1 C103 105.26(10) . . ?
C101 Fe1 C103 68.72(10) . . ?
C110 Fe1 C103 156.11(10) . . ?
C105 Fe1 C103 68.51(10) . . ?
C104 Fe1 C103 40.51(10) . . ?
C106 Fe1 C109 68.70(9) . . ?
C102 Fe1 C109 157.34(10) . . ?
C107 Fe1 C109 68.49(10) . . ?
C101 Fe1 C109 121.51(10) . . ?
C110 Fe1 C109 40.45(9) . . ?
C105 Fe1 C109 107.61(10) . . ?
C104 Fe1 C109 124.56(10) . . ?
C103 Fe1 C109 160.87(10) . . ?
C106 Fe1 C108 68.64(9) . . ?
C102 Fe1 C108 161.66(10) . . ?
C107 Fe1 C108 40.59(9) . . ?
C101 Fe1 C108 153.93(10) . . ?
C110 Fe1 C108 68.22(10) . . ?
C105 Fe1 C108 117.53(10) . . ?
C104 Fe1 C108 104.85(10) . . ?
C103 Fe1 C108 123.41(10) . . ?
C109 Fe1 C108 40.35(10) . . ?
C106 P1 C118 105.07(10) . . ?
C106 P1 C112 105.08(10) . . ?
C118 P1 C112 103.91(10) . . ?
C106 P1 B1 114.10(11) . . ?
C118 P1 B1 115.62(12) . . ?
C112 P1 B1 111.99(11) . . ?
P1 B1 H1B1 107.4 . . ?
P1 B1 H1B3 109.2 . . ?
H1B1 B1 H1B3 114.2 . . ?
P1 B1 H1B2 102.5 . . ?
H1B1 B1 H1B2 114.3 . . ?
H1B3 B1 H1B2 108.5 . . ?
C206 Fe2 C202 109.14(9) . . ?
C206 Fe2 C207 41.30(9) . . ?
C202 Fe2 C207 125.74(10) . . ?
C206 Fe2 C201 128.60(9) . . ?
C202 Fe2 C201 41.32(10) . . ?
C207 Fe2 C201 165.24(10) . . ?
C206 Fe2 C205 166.02(9) . . ?
C202 Fe2 C205 69.01(10) . . ?
C207 Fe2 C205 151.18(10) . . ?
C201 Fe2 C205 40.99(10) . . ?
C206 Fe2 C210 41.25(9) . . ?
C202 Fe2 C210 122.95(10) . . ?
C207 Fe2 C210 69.14(10) . . ?
C201 Fe2 C210 110.28(10) . . ?
C205 Fe2 C210 127.24(10) . . ?
C206 Fe2 C208 68.77(9) . . ?
C202 Fe2 C208 161.75(11) . . ?
C207 Fe2 C208 40.74(10) . . ?
C201 Fe2 C208 153.75(10) . . ?
C205 Fe2 C208 117.52(10) . . ?
C210 Fe2 C208 68.26(10) . . ?
C206 Fe2 C204 152.89(10) . . ?
C202 Fe2 C204 68.23(10) . . ?
C207 Fe2 C204 116.76(10) . . ?
C201 Fe2 C204 68.39(10) . . ?
C205 Fe2 C204 40.46(10) . . ?
C210 Fe2 C204 162.75(10) . . ?
C208 Fe2 C204 104.93(11) . . ?
C206 Fe2 C203 119.73(10) . . ?
C202 Fe2 C203 40.51(10) . . ?
C207 Fe2 C203 105.59(11) . . ?
C201 Fe2 C203 68.73(10) . . ?
C205 Fe2 C203 68.49(11) . . ?
C210 Fe2 C203 156.44(10) . . ?
C208 Fe2 C203 123.54(11) . . ?
C204 Fe2 C203 40.47(11) . . ?
C206 Fe2 C209 68.78(9) . . ?
C202 Fe2 C209 157.33(11) . . ?
C207 Fe2 C209 68.58(10) . . ?
C201 Fe2 C209 121.22(11) . . ?
C205 Fe2 C209 107.28(10) . . ?
C210 Fe2 C209 40.50(10) . . ?
C208 Fe2 C209 40.33(11) . . ?
C204 Fe2 C209 124.31(11) . . ?
C203 Fe2 C209 160.76(11) . . ?
C206 P2 C218 105.20(10) . . ?
C206 P2 C212 105.15(10) . . ?
C218 P2 C212 103.60(10) . . ?
C206 P2 B2 113.97(12) . . ?
C218 P2 B2 115.90(12) . . ?
C212 P2 B2 111.92(11) . . ?
P2 B2 H2B1 102.2 . . ?
P2 B2 H2B2 106.4 . . ?
H2B1 B2 H2B2 113.5 . . ?
P2 B2 H2B3 110.8 . . ?
H2B1 B2 H2B3 109.2 . . ?
H2B2 B2 H2B3 114.0 . . ?
C307 Fe3 C306 41.49(9) . . ?
C307 Fe3 C302 125.69(10) . . ?
C306 Fe3 C302 108.80(10) . . ?
C307 Fe3 C301 165.23(10) . . ?
C306 Fe3 C301 128.48(10) . . ?
C302 Fe3 C301 41.24(10) . . ?
C307 Fe3 C310 69.04(10) . . ?
C306 Fe3 C310 41.13(9) . . ?
C302 Fe3 C310 122.79(10) . . ?
C301 Fe3 C310 110.53(10) . . ?
C307 Fe3 C305 150.93(10) . . ?
C306 Fe3 C305 166.26(10) . . ?
C302 Fe3 C305 69.03(10) . . ?
C301 Fe3 C305 41.09(10) . . ?
C310 Fe3 C305 127.75(10) . . ?
C307 Fe3 C304 116.42(10) . . ?
C306 Fe3 C304 152.48(10) . . ?
C302 Fe3 C304 68.26(11) . . ?
C301 Fe3 C304 68.48(10) . . ?
C310 Fe3 C304 163.29(10) . . ?
C305 Fe3 C304 40.52(10) . . ?
C307 Fe3 C308 40.65(10) . . ?
C306 Fe3 C308 68.95(10) . . ?
C302 Fe3 C308 161.69(11) . . ?
C301 Fe3 C308 153.91(10) . . ?
C310 Fe3 C308 68.28(10) . . ?
C305 Fe3 C308 117.55(10) . . ?
C304 Fe3 C308 104.90(11) . . ?
C307 Fe3 C309 68.45(10) . . ?
C306 Fe3 C309 68.80(10) . . ?
C302 Fe3 C309 157.28(11) . . ?
C301 Fe3 C309 121.47(10) . . ?
C310 Fe3 C309 40.49(10) . . ?
C305 Fe3 C309 107.64(10) . . ?
C304 Fe3 C309 124.69(11) . . ?
C308 Fe3 C309 40.35(11) . . ?
C307 Fe3 C303 105.45(11) . . ?
C306 Fe3 C303 119.26(10) . . ?
C302 Fe3 C303 40.38(10) . . ?
C301 Fe3 C303 68.60(10) . . ?
C310 Fe3 C303 155.91(10) . . ?
C305 Fe3 C303 68.50(11) . . ?
C304 Fe3 C303 40.52(11) . . ?
C308 Fe3 C303 123.63(11) . . ?
C309 Fe3 C303 161.12(11) . . ?
C306 P3 C318 105.25(11) . . ?
C306 P3 C312 105.06(11) . . ?
C318 P3 C312 104.05(11) . . ?
C306 P3 B3 113.48(12) . . ?
C318 P3 B3 115.92(12) . . ?
C312 P3 B3 112.04(12) . . ?
P3 B3 H3B1 106.8 . . ?
P3 B3 H3B2 107.2 . . ?
H3B1 B3 H3B2 109.0 . . ?
P3 B3 H3B3 110.3 . . ?
H3B1 B3 H3B3 115.7 . . ?
H3B2 B3 H3B3 107.5 . . ?
C406 Fe4 C402 109.20(9) . . ?
C406 Fe4 C407 41.20(9) . . ?
C402 Fe4 C407 125.80(10) . . ?
C406 Fe4 C401 128.80(9) . . ?
C402 Fe4 C401 41.23(9) . . ?
C407 Fe4 C401 165.30(10) . . ?
C406 Fe4 C410 41.23(9) . . ?
C402 Fe4 C410 122.97(10) . . ?
C407 Fe4 C410 69.03(10) . . ?
C401 Fe4 C410 110.51(10) . . ?
C406 Fe4 C405 166.21(9) . . ?
C402 Fe4 C405 68.92(10) . . ?
C407 Fe4 C405 151.13(10) . . ?
C401 Fe4 C405 40.91(10) . . ?
C410 Fe4 C405 127.45(10) . . ?
C406 Fe4 C403 119.60(9) . . ?
C402 Fe4 C403 40.43(10) . . ?
C407 Fe4 C403 105.60(10) . . ?
C401 Fe4 C403 68.59(10) . . ?
C410 Fe4 C403 156.27(10) . . ?
C405 Fe4 C403 68.46(10) . . ?
C406 Fe4 C408 68.65(9) . . ?
C402 Fe4 C408 161.73(10) . . ?
C407 Fe4 C408 40.64(10) . . ?
C401 Fe4 C408 153.83(10) . . ?
C410 Fe4 C408 68.20(10) . . ?
C405 Fe4 C408 117.61(10) . . ?
C403 Fe4 C408 123.59(10) . . ?
C406 Fe4 C404 152.73(10) . . ?
C402 Fe4 C404 68.17(10) . . ?
C407 Fe4 C404 116.73(10) . . ?
C401 Fe4 C404 68.26(10) . . ?
C410 Fe4 C404 162.91(10) . . ?
C405 Fe4 C404 40.42(10) . . ?
C403 Fe4 C404 40.50(10) . . ?
C408 Fe4 C404 104.99(10) . . ?
C406 Fe4 C409 68.71(9) . . ?
C402 Fe4 C409 157.36(10) . . ?
C407 Fe4 C409 68.46(10) . . ?
C401 Fe4 C409 121.40(10) . . ?
C410 Fe4 C409 40.49(9) . . ?
C405 Fe4 C409 107.45(10) . . ?
C403 Fe4 C409 160.86(10) . . ?
C408 Fe4 C409 40.30(10) . . ?
C404 Fe4 C409 124.43(10) . . ?
C406 P4 C418 104.94(10) . . ?
C406 P4 C412 105.21(10) . . ?
C418 P4 C412 103.33(10) . . ?
C406 P4 B4 114.26(12) . . ?
C418 P4 B4 115.64(12) . . ?
C412 P4 B4 112.32(11) . . ?
P4 B4 H4B1 108.8 . . ?
P4 B4 H4B2 105.0 . . ?
H4B1 B4 H4B2 107.4 . . ?
P4 B4 H4B3 106.7 . . ?
H4B1 B4 H4B3 114.9 . . ?
H4B2 B4 H4B3 113.5 . . ?
C105 C101 C102 107.4(2) . . ?
C105 C101 C111 127.3(2) . . ?
C102 C101 C111 125.1(2) . . ?
C105 C101 Fe1 69.57(13) . . ?
C102 C101 Fe1 69.17(13) . . ?
C111 C101 Fe1 121.93(16) . . ?
C103 C102 C101 108.2(2) . . ?
C103 C102 Fe1 70.31(14) . . ?
C101 C102 Fe1 69.61(13) . . ?
C103 C102 H102 125.9 . . ?
C101 C102 H102 125.9 . . ?
Fe1 C102 H102 125.7 . . ?
C102 C103 C104 107.9(2) . . ?
C102 C103 Fe1 69.12(13) . . ?
C104 C103 Fe1 69.63(14) . . ?
C102 C103 H103 126.1 . . ?
C104 C103 H103 126.1 . . ?
Fe1 C103 H103 126.7 . . ?
C105 C104 C103 108.9(2) . . ?
C105 C104 Fe1 69.64(13) . . ?
C103 C104 Fe1 69.86(13) . . ?
C105 C104 H104 125.5 . . ?
C103 C104 H104 125.5 . . ?
Fe1 C104 H104 126.5 . . ?
C104 C105 C101 107.7(2) . . ?
C104 C105 Fe1 69.91(13) . . ?
C101 C105 Fe1 69.33(13) . . ?
C104 C105 H105 126.2 . . ?
C101 C105 H105 126.2 . . ?
Fe1 C105 H105 126.2 . . ?
C110 C106 C107 107.45(19) . . ?
C110 C106 P1 128.20(17) . . ?
C107 C106 P1 124.34(17) . . ?
C110 C106 Fe1 69.69(12) . . ?
C107 C106 Fe1 69.53(12) . . ?
P1 C106 Fe1 126.41(12) . . ?
C108 C107 C106 107.6(2) . . ?
C108 C107 Fe1 70.28(13) . . ?
C106 C107 Fe1 69.17(13) . . ?
C108 C107 H107 126.2 . . ?
C106 C107 H107 126.2 . . ?
Fe1 C107 H107 125.9 . . ?
C109 C108 C107 108.6(2) . . ?
C109 C108 Fe1 69.80(14) . . ?
C107 C108 Fe1 69.13(13) . . ?
C109 C108 H108 125.7 . . ?
C107 C108 H108 125.7 . . ?
Fe1 C108 H108 126.9 . . ?
C110 C109 C108 108.4(2) . . ?
C110 C109 Fe1 69.36(12) . . ?
C108 C109 Fe1 69.86(13) . . ?
C110 C109 H109 125.8 . . ?
C108 C109 H109 125.8 . . ?
Fe1 C109 H109 126.6 . . ?
C109 C110 C106 107.9(2) . . ?
C109 C110 Fe1 70.18(13) . . ?
C106 C110 Fe1 69.06(12) . . ?
C109 C110 H110 126.0 . . ?
C106 C110 H110 126.0 . . ?
Fe1 C110 H110 126.3 . . ?
O1 C111 C101 124.5(2) . . ?
O1 C111 H111 117.7 . . ?
C101 C111 H111 117.7 . . ?
C113 C112 C117 119.5(2) . . ?
C113 C112 P1 122.35(17) . . ?
C117 C112 P1 118.14(17) . . ?
C114 C113 C112 120.2(2) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C115 C114 C113 120.1(2) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C114 C115 C116 120.2(2) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C115 C116 C117 120.2(2) . . ?
C115 C116 H116 119.9 . . ?
C117 C116 H116 119.9 . . ?
C116 C117 C112 119.8(2) . . ?
C116 C117 H117 120.1 . . ?
C112 C117 H117 120.1 . . ?
C123 C118 C119 119.5(2) . . ?
C123 C118 P1 120.02(17) . . ?
C119 C118 P1 120.43(18) . . ?
C120 C119 C118 120.0(2) . . ?
C120 C119 H119 120.0 . . ?
C118 C119 H119 120.0 . . ?
C121 C120 C119 120.1(2) . . ?
C121 C120 H120 120.0 . . ?
C119 C120 H120 120.0 . . ?
C120 C121 C122 120.5(2) . . ?
C120 C121 H121 119.7 . . ?
C122 C121 H121 119.7 . . ?
C121 C122 C123 120.0(2) . . ?
C121 C122 H122 120.0 . . ?
C123 C122 H122 120.0 . . ?
C122 C123 C118 119.9(2) . . ?
C122 C123 H123 120.0 . . ?
C118 C123 H123 120.0 . . ?
C205 C201 C202 107.3(2) . . ?
C205 C201 C211 127.8(2) . . ?
C202 C201 C211 124.6(2) . . ?
C205 C201 Fe2 69.58(14) . . ?
C202 C201 Fe2 69.19(14) . . ?
C211 C201 Fe2 121.96(17) . . ?
C203 C202 C201 108.0(2) . . ?
C203 C202 Fe2 70.23(15) . . ?
C201 C202 Fe2 69.49(14) . . ?
C203 C202 H202 126.0 . . ?
C201 C202 H202 126.0 . . ?
Fe2 C202 H202 125.9 . . ?
C202 C203 C204 108.0(2) . . ?
C202 C203 Fe2 69.26(14) . . ?
C204 C203 Fe2 69.74(15) . . ?
C202 C203 H203 126.0 . . ?
C204 C203 H203 126.0 . . ?
Fe2 C203 H203 126.6 . . ?
C205 C204 C203 108.8(2) . . ?
C205 C204 Fe2 69.54(14) . . ?
C203 C204 Fe2 69.79(14) . . ?
C205 C204 H204 125.6 . . ?
C203 C204 H204 125.6 . . ?
Fe2 C204 H204 126.7 . . ?
C204 C205 C201 107.8(2) . . ?
C204 C205 Fe2 70.01(14) . . ?
C201 C205 Fe2 69.43(13) . . ?
C204 C205 H205 126.1 . . ?
C201 C205 H205 126.1 . . ?
Fe2 C205 H205 126.0 . . ?
C207 C206 C210 107.5(2) . . ?
C207 C206 P2 124.25(18) . . ?
C210 C206 P2 128.22(17) . . ?
C207 C206 Fe2 69.57(13) . . ?
C210 C206 Fe2 69.75(13) . . ?
P2 C206 Fe2 126.56(12) . . ?
C208 C207 C206 107.5(2) . . ?
C208 C207 Fe2 69.98(14) . . ?
C206 C207 Fe2 69.14(13) . . ?
C208 C207 H207 126.3 . . ?
C206 C207 H207 126.3 . . ?
Fe2 C207 H207 126.2 . . ?
C209 C208 C207 108.7(2) . . ?
C209 C208 Fe2 70.00(14) . . ?
C207 C208 Fe2 69.28(14) . . ?
C209 C208 H208 125.6 . . ?
C207 C208 H208 125.6 . . ?
Fe2 C208 H208 126.7 . . ?
C208 C209 C210 108.4(2) . . ?
C208 C209 Fe2 69.67(14) . . ?
C210 C209 Fe2 69.40(13) . . ?
C208 C209 H209 125.8 . . ?
C210 C209 H209 125.8 . . ?
Fe2 C209 H209 126.7 . . ?
C209 C210 C206 107.9(2) . . ?
C209 C210 Fe2 70.11(13) . . ?
C206 C210 Fe2 69.00(13) . . ?
C209 C210 H210 126.0 . . ?
C206 C210 H210 126.0 . . ?
Fe2 C210 H210 126.4 . . ?
O2 C211 C201 125.2(2) . . ?
O2 C211 H211 117.4 . . ?
C201 C211 H211 117.4 . . ?
C213 C212 C217 119.5(2) . . ?
C213 C212 P2 122.27(17) . . ?
C217 C212 P2 118.23(17) . . ?
C212 C213 C214 120.1(2) . . ?
C212 C213 H213 119.9 . . ?
C214 C213 H213 119.9 . . ?
C215 C214 C213 120.1(2) . . ?
C215 C214 H214 120.0 . . ?
C213 C214 H214 120.0 . . ?
C214 C215 C216 120.1(2) . . ?
C214 C215 H215 119.9 . . ?
C216 C215 H215 119.9 . . ?
C215 C216 C217 120.0(2) . . ?
C215 C216 H216 120.0 . . ?
C217 C216 H216 120.0 . . ?
C216 C217 C212 120.2(2) . . ?
C216 C217 H217 119.9 . . ?
C212 C217 H217 119.9 . . ?
C223 C218 C219 119.5(2) . . ?
C223 C218 P2 120.26(17) . . ?
C219 C218 P2 120.23(17) . . ?
C220 C219 C218 120.2(2) . . ?
C220 C219 H219 119.9 . . ?
C218 C219 H219 119.9 . . ?
C221 C220 C219 120.1(2) . . ?
C221 C220 H220 120.0 . . ?
C219 C220 H220 120.0 . . ?
C220 C221 C222 120.3(2) . . ?
C220 C221 H221 119.8 . . ?
C222 C221 H221 119.8 . . ?
C221 C222 C223 120.0(2) . . ?
C221 C222 H222 120.0 . . ?
C223 C222 H222 120.0 . . ?
C222 C223 C218 119.9(2) . . ?
C222 C223 H223 120.0 . . ?
C218 C223 H223 120.0 . . ?
C305 C301 C302 107.5(2) . . ?
C305 C301 C311 127.3(2) . . ?
C302 C301 C311 124.9(2) . . ?
C305 C301 Fe3 69.71(14) . . ?
C302 C301 Fe3 69.38(14) . . ?
C311 C301 Fe3 121.72(17) . . ?
C303 C302 C301 108.1(2) . . ?
C303 C302 Fe3 70.27(15) . . ?
C301 C302 Fe3 69.38(14) . . ?
C303 C302 H302 126.0 . . ?
C301 C302 H302 126.0 . . ?
Fe3 C302 H302 126.0 . . ?
C302 C303 C304 108.2(2) . . ?
C302 C303 Fe3 69.35(14) . . ?
C304 C303 Fe3 69.63(15) . . ?
C302 C303 H303 125.9 . . ?
C304 C303 H303 125.9 . . ?
Fe3 C303 H303 126.7 . . ?
C305 C304 C303 108.7(2) . . ?
C305 C304 Fe3 69.65(14) . . ?
C303 C304 Fe3 69.85(14) . . ?
C305 C304 H304 125.6 . . ?
C303 C304 H304 125.6 . . ?
Fe3 C304 H304 126.4 . . ?
C304 C305 C301 107.5(2) . . ?
C304 C305 Fe3 69.83(14) . . ?
C301 C305 Fe3 69.20(13) . . ?
C304 C305 H305 126.2 . . ?
C301 C305 H305 126.2 . . ?
Fe3 C305 H305 126.3 . . ?
C310 C306 C307 107.0(2) . . ?
C310 C306 P3 128.56(18) . . ?
C307 C306 P3 124.41(18) . . ?
C310 C306 Fe3 69.75(13) . . ?
C307 C306 Fe3 69.22(13) . . ?
P3 C306 Fe3 126.81(12) . . ?
C308 C307 C306 107.9(2) . . ?
C308 C307 Fe3 70.18(14) . . ?
C306 C307 Fe3 69.29(13) . . ?
C308 C307 H307 126.1 . . ?
C306 C307 H307 126.1 . . ?
Fe3 C307 H307 126.0 . . ?
C309 C308 C307 108.5(2) . . ?
C309 C308 Fe3 69.88(14) . . ?
C307 C308 Fe3 69.18(14) . . ?
C309 C308 H308 125.8 . . ?
C307 C308 H308 125.8 . . ?
Fe3 C308 H308 126.7 . . ?
C308 C309 C310 108.5(2) . . ?
C308 C309 Fe3 69.76(15) . . ?
C310 C309 Fe3 69.55(13) . . ?
C308 C309 H309 125.8 . . ?
C310 C309 H309 125.8 . . ?
Fe3 C309 H309 126.5 . . ?
C309 C310 C306 108.2(2) . . ?
C309 C310 Fe3 69.97(14) . . ?
C306 C310 Fe3 69.12(13) . . ?
C309 C310 H310 125.9 . . ?
C306 C310 H310 125.9 . . ?
Fe3 C310 H310 126.6 . . ?
O3 C311 C301 124.5(2) . . ?
O3 C311 H311 117.7 . . ?
C301 C311 H311 117.7 . . ?
C313 C312 C317 119.7(2) . . ?
C313 C312 P3 122.06(18) . . ?
C317 C312 P3 118.26(17) . . ?
C314 C313 C312 119.8(2) . . ?
C314 C313 H313 120.1 . . ?
C312 C313 H313 120.1 . . ?
C315 C314 C313 120.4(2) . . ?
C315 C314 H314 119.8 . . ?
C313 C314 H314 119.8 . . ?
C314 C315 C316 120.0(2) . . ?
C314 C315 H315 120.0 . . ?
C316 C315 H315 120.0 . . ?
C315 C316 C317 120.2(2) . . ?
C315 C316 H316 119.9 . . ?
C317 C316 H316 119.9 . . ?
C316 C317 C312 120.0(2) . . ?
C316 C317 H317 120.0 . . ?
C312 C317 H317 120.0 . . ?
C323 C318 C319 119.4(2) . . ?
C323 C318 P3 120.05(18) . . ?
C319 C318 P3 120.55(18) . . ?
C320 C319 C318 120.2(2) . . ?
C320 C319 H319 119.9 . . ?
C318 C319 H319 119.9 . . ?
C321 C320 C319 119.8(2) . . ?
C321 C320 H320 120.1 . . ?
C319 C320 H320 120.1 . . ?
C322 C321 C320 120.4(2) . . ?
C322 C321 H321 119.8 . . ?
C320 C321 H321 119.8 . . ?
C321 C322 C323 119.9(2) . . ?
C321 C322 H322 120.1 . . ?
C323 C322 H322 120.1 . . ?
C322 C323 C318 120.2(2) . . ?
C322 C323 H323 119.9 . . ?
C318 C323 H323 119.9 . . ?
C405 C401 C402 107.5(2) . . ?
C405 C401 C411 127.7(2) . . ?
C402 C401 C411 124.6(2) . . ?
C405 C401 Fe4 69.73(14) . . ?
C402 C401 Fe4 69.13(13) . . ?
C411 C401 Fe4 122.15(17) . . ?
C403 C402 C401 108.1(2) . . ?
C403 C402 Fe4 70.34(14) . . ?
C401 C402 Fe4 69.64(14) . . ?
C403 C402 H402 125.9 . . ?
C401 C402 H402 125.9 . . ?
Fe4 C402 H402 125.7 . . ?
C402 C403 C404 108.0(2) . . ?
C402 C403 Fe4 69.23(14) . . ?
C404 C403 Fe4 69.84(14) . . ?
C402 C403 H403 126.0 . . ?
C404 C403 H403 126.0 . . ?
Fe4 C403 H403 126.5 . . ?
C405 C404 C403 108.7(2) . . ?
C405 C404 Fe4 69.59(13) . . ?
C403 C404 Fe4 69.66(14) . . ?
C405 C404 H404 125.7 . . ?
C403 C404 H404 125.7 . . ?
Fe4 C404 H404 126.7 . . ?
C404 C405 C401 107.7(2) . . ?
C404 C405 Fe4 69.99(14) . . ?
C401 C405 Fe4 69.36(13) . . ?
C404 C405 H405 126.2 . . ?
C401 C405 H405 126.2 . . ?
Fe4 C405 H405 126.1 . . ?
C407 C406 C410 107.47(19) . . ?
C407 C406 P4 124.34(17) . . ?
C410 C406 P4 128.19(17) . . ?
C407 C406 Fe4 69.52(13) . . ?
C410 C406 Fe4 69.75(12) . . ?
P4 C406 Fe4 126.38(12) . . ?
C408 C407 C406 107.7(2) . . ?
C408 C407 Fe4 70.24(13) . . ?
C406 C407 Fe4 69.28(13) . . ?
C408 C407 H407 126.1 . . ?
C406 C407 H407 126.1 . . ?
Fe4 C407 H407 125.9 . . ?
C409 C408 C407 108.6(2) . . ?
C409 C408 Fe4 70.05(14) . . ?
C407 C408 Fe4 69.11(13) . . ?
C409 C408 H408 125.7 . . ?
C407 C408 H408 125.7 . . ?
Fe4 C408 H408 126.7 . . ?
C408 C409 C410 108.2(2) . . ?
C408 C409 Fe4 69.65(14) . . ?
C410 C409 Fe4 69.24(13) . . ?
C408 C409 H409 125.9 . . ?
C410 C409 H409 125.9 . . ?
Fe4 C409 H409 126.8 . . ?
C409 C410 C406 108.0(2) . . ?
C409 C410 Fe4 70.27(13) . . ?
C406 C410 Fe4 69.03(12) . . ?
C409 C410 H410 126.0 . . ?
C406 C410 H410 126.0 . . ?
Fe4 C410 H410 126.3 . . ?
O4 C411 C401 124.9(2) . . ?
O4 C411 H411 117.6 . . ?
C401 C411 H411 117.6 . . ?
C413 C412 C417 119.4(2) . . ?
C413 C412 P4 122.56(18) . . ?
C417 C412 P4 118.03(17) . . ?
C414 C413 C412 120.5(2) . . ?
C414 C413 H413 119.7 . . ?
C412 C413 H413 119.7 . . ?
C415 C414 C413 119.8(2) . . ?
C415 C414 H414 120.1 . . ?
C413 C414 H414 120.1 . . ?
C416 C415 C414 120.3(2) . . ?
C416 C415 H415 119.8 . . ?
C414 C415 H415 119.8 . . ?
C415 C416 C417 120.0(2) . . ?
C415 C416 H416 120.0 . . ?
C417 C416 H416 120.0 . . ?
C416 C417 C412 119.9(2) . . ?
C416 C417 H417 120.0 . . ?
C412 C417 H417 120.0 . . ?
C423 C418 C419 119.4(2) . . ?
C423 C418 P4 120.31(17) . . ?
C419 C418 P4 120.25(18) . . ?
C420 C419 C418 120.3(2) . . ?
C420 C419 H419 119.9 . . ?
C418 C419 H419 119.9 . . ?
C421 C420 C419 119.9(2) . . ?
C421 C420 H420 120.0 . . ?
C419 C420 H420 120.0 . . ?
C420 C421 C422 120.4(2) . . ?
C420 C421 H421 119.8 . . ?
C422 C421 H421 119.8 . . ?
C421 C422 C423 120.1(2) . . ?
C421 C422 H422 119.9 . . ?
C423 C422 H422 119.9 . . ?
C422 C423 C418 119.8(2) . . ?
C422 C423 H423 120.1 . . ?
C418 C423 H423 120.1 . . ?

_refine_diff_density_max         0.767
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.069


# start Validation Reply Form
_vrf_PLAT110_mo_ks549            
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: The alternative lattice suggested by the ADDSYM routine
(17.183  17.504  13.343  90.00 101.86  90.00; P21/c) does not allow for 
reasonable structure solution as all atoms of one of two symmetrically 
independent molecules are split into two positions. The alert probbly
arises from the possibility to choose an even smaller cell 
(8.589, 17.498, 13.340, 90, 101.8, 90; P21/c), in which one symmetrically 
independent molecule represents four overlapping molecules from the present 
structure. However, the displacement ellipsoids in this molecules are very large. 
The possibility of phase transition was tested by measuring the crystal at room 
temperature bue even at room temperature, the diffraction pattern corresponds 
to the presented lattice parameters. Therefore we concluded, that this cif file 
is the best model of thios particular crystal structure. 
;
_vrf_PLAT112_mo_ks549            
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         B        100 %Fit  
RESPONSE: Same as above.
;
_vrf_PLAT113_mo_ks549            
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      P21/c Check 
RESPONSE: Same as above.
;
####################################################################### 
# 
# 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_mo_ks636
_database_code_depnum_ccdc_archive 'CCDC 1967597'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-02 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         'C34 H32 Cl2 Fe N3 P Pd, 2 (C H2 Cl2)'
_chemical_formula_sum            'C36 H36 Cl6 Fe N3 P Pd'
_chemical_formula_weight         916.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2428(3)
_cell_length_b                   18.9899(5)
_cell_length_c                   17.6975(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.7760(10)
_cell_angle_gamma                90
_cell_volume                     3669.72(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9719
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.54

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             1848

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.398
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            58513
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         27.569
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8467
_reflns_number_gt                7727
_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+8.7850P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8467
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Pd Pd 0.67323(2) 0.72675(2) 0.23078(2) 0.00932(5) Uani 1 1 d . . . . .
Fe Fe 0.68245(3) 0.68865(2) 0.02132(2) 0.01559(8) Uani 1 1 d . . . . .
P P 0.84740(5) 0.68308(3) 0.20585(3) 0.01187(11) Uani 1 1 d . . . . .
Cl1 Cl 0.48403(5) 0.77417(3) 0.23961(4) 0.01877(12) Uani 1 1 d . . . . .
Cl2 Cl 0.76719(5) 0.83818(3) 0.25655(3) 0.01719(11) Uani 1 1 d . . . . .
N1 N 0.54353(18) 0.60965(10) 0.13309(11) 0.0129(4) Uani 1 1 d . . . . .
N2 N 0.4863(2) 0.54728(11) 0.13004(12) 0.0177(4) Uani 1 1 d . . . . .
N3 N 0.4917(2) 0.53381(11) 0.20396(11) 0.0166(4) Uani 1 1 d . . . . .
C4 C 0.5488(2) 0.58544(12) 0.25298(13) 0.0135(4) Uani 1 1 d . . . . .
C5 C 0.5867(2) 0.63573(12) 0.20665(13) 0.0119(4) Uani 1 1 d . . . . .
C11 C 0.5451(2) 0.64159(12) 0.06031(13) 0.0145(4) Uani 1 1 d . . . . .
C12 C 0.5129(2) 0.71287(13) 0.03994(14) 0.0168(5) Uani 1 1 d . . . . .
H12 H 0.4949 0.7486 0.0732 0.020 Uiso 1 1 calc R U . . .
C13 C 0.5129(3) 0.71991(14) -0.03999(15) 0.0220(5) Uani 1 1 d . . . . .
H13 H 0.4951 0.7619 -0.0698 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5439(3) 0.65378(14) -0.06822(15) 0.0252(6) Uani 1 1 d . . . . .
H14 H 0.5503 0.6442 -0.1198 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5636(3) 0.60443(13) -0.00585(14) 0.0213(5) Uani 1 1 d . . . . .
H15 H 0.5850 0.5562 -0.0080 0.026 Uiso 1 1 calc R U . . .
C16 C 0.8409(2) 0.70239(13) 0.10580(14) 0.0171(5) Uani 1 1 d . . . . .
C17 C 0.7982(2) 0.76825(13) 0.06914(15) 0.0193(5) Uani 1 1 d . . . . .
H17 H 0.7764 0.8088 0.0942 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7945(3) 0.76164(14) -0.01149(16) 0.0233(5) Uani 1 1 d . . . . .
H18 H 0.7704 0.7974 -0.0496 0.028 Uiso 1 1 calc R U . . .
C19 C 0.8329(3) 0.69257(15) -0.02561(15) 0.0252(6) Uani 1 1 d . . . . .
H19 H 0.8383 0.6743 -0.0746 0.030 Uiso 1 1 calc R U . . .
C20 C 0.8619(2) 0.65555(14) 0.04646(15) 0.0212(5) Uani 1 1 d . . . . .
H20 H 0.8902 0.6083 0.0540 0.025 Uiso 1 1 calc R U . . .
C21 C 0.9840(2) 0.72489(12) 0.26439(16) 0.0184(5) Uani 1 1 d . . . . .
C22 C 1.0795(3) 0.74800(15) 0.2339(2) 0.0284(6) Uani 1 1 d . . . . .
H22 H 1.0745 0.7442 0.1797 0.034 Uiso 1 1 calc R U . . .
C23 C 1.1846(3) 0.77740(16) 0.2842(3) 0.0406(9) Uani 1 1 d . . . . .
H23 H 1.2505 0.7938 0.2638 0.049 Uiso 1 1 calc R U . . .
C24 C 1.1913(3) 0.78216(16) 0.3627(2) 0.0397(8) Uani 1 1 d . . . . .
H24 H 1.2626 0.8014 0.3963 0.048 Uiso 1 1 calc R U . . .
C25 C 1.0972(3) 0.75975(17) 0.3929(2) 0.0359(7) Uani 1 1 d . . . . .
H25 H 1.1029 0.7634 0.4472 0.043 Uiso 1 1 calc R U . . .
C26 C 0.9931(3) 0.73162(15) 0.34408(16) 0.0260(6) Uani 1 1 d . . . . .
H26 H 0.9270 0.7167 0.3651 0.031 Uiso 1 1 calc R U . . .
C27 C 0.8886(2) 0.58942(12) 0.21390(14) 0.0149(4) Uani 1 1 d . . . . .
C28 C 0.8120(2) 0.53850(13) 0.17047(14) 0.0187(5) Uani 1 1 d . . . . .
H28 H 0.7373 0.5525 0.1360 0.022 Uiso 1 1 calc R U . . .
C29 C 0.8437(3) 0.46763(14) 0.17705(16) 0.0240(5) Uani 1 1 d . . . . .
H29 H 0.7900 0.4335 0.1478 0.029 Uiso 1 1 calc R U . . .
C30 C 0.9535(3) 0.44633(14) 0.22621(17) 0.0266(6) Uani 1 1 d . . . . .
H30 H 0.9757 0.3980 0.2303 0.032 Uiso 1 1 calc R U . . .
C31 C 1.0300(3) 0.49640(15) 0.26908(18) 0.0275(6) Uani 1 1 d . . . . .
H31 H 1.1053 0.4823 0.3027 0.033 Uiso 1 1 calc R U . . .
C32 C 0.9979(2) 0.56722(14) 0.26355(16) 0.0207(5) Uani 1 1 d . . . . .
H32 H 1.0511 0.6009 0.2940 0.025 Uiso 1 1 calc R U . . .
C33 C 0.4420(3) 0.46693(14) 0.22413(16) 0.0265(6) Uani 1 1 d . . . . .
H33A H 0.3776 0.4506 0.1801 0.040 Uiso 1 1 calc R U . . .
H33B H 0.4076 0.4737 0.2696 0.040 Uiso 1 1 calc R U . . .
H33C H 0.5076 0.4318 0.2363 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5513(2) 0.58448(12) 0.33720(13) 0.0146(4) Uani 1 1 d . . . . .
C35 C 0.6585(2) 0.56813(14) 0.39277(14) 0.0197(5) Uani 1 1 d . . . . .
C36 C 0.6567(3) 0.56901(15) 0.47130(14) 0.0230(5) Uani 1 1 d . . . . .
H36 H 0.7296 0.5582 0.5093 0.028 Uiso 1 1 calc R U . . .
C37 C 0.5511(3) 0.58526(13) 0.49537(14) 0.0217(5) Uani 1 1 d . . . . .
C38 C 0.4451(3) 0.59992(13) 0.43922(15) 0.0211(5) Uani 1 1 d . . . . .
H38 H 0.3720 0.6103 0.4551 0.025 Uiso 1 1 calc R U . . .
C39 C 0.4428(2) 0.59994(12) 0.35986(14) 0.0171(5) Uani 1 1 d . . . . .
C40 C 0.7750(3) 0.5512(2) 0.36940(17) 0.0339(7) Uani 1 1 d . . . . .
H40A H 0.8049 0.5934 0.3480 0.051 Uiso 1 1 calc R U . . .
H40B H 0.7595 0.5139 0.3299 0.051 Uiso 1 1 calc R U . . .
H40C H 0.8367 0.5351 0.4150 0.051 Uiso 1 1 calc R U . . .
C41 C 0.5512(3) 0.58579(15) 0.58046(15) 0.0289(6) Uani 1 1 d . . . . .
H41A H 0.5371 0.6339 0.5964 0.043 Uiso 1 1 calc R U . . .
H41B H 0.6305 0.5690 0.6110 0.043 Uiso 1 1 calc R U . . .
H41C H 0.4861 0.5549 0.5893 0.043 Uiso 1 1 calc R U . . .
C42 C 0.3258(2) 0.61703(16) 0.30142(16) 0.0255(6) Uani 1 1 d . . . . .
H42A H 0.3416 0.6533 0.2656 0.038 Uiso 1 1 calc R U . . .
H42B H 0.2652 0.6344 0.3285 0.038 Uiso 1 1 calc R U . . .
H42C H 0.2944 0.5745 0.2720 0.038 Uiso 1 1 calc R U . . .
C1S C 0.0904(4) 0.8764(3) 0.0579(3) 0.0768(15) Uani 1 1 d . . . . .
H1S1 H 0.0601 0.9087 0.0931 0.092 Uiso 1 1 calc R U . . .
H1S2 H 0.0334 0.8360 0.0459 0.092 Uiso 1 1 calc R U . . .
Cl1S Cl 0.09516(13) 0.92136(8) -0.02981(7) 0.0769(4) Uani 1 1 d . . . . .
Cl2S Cl 0.23808(11) 0.84606(8) 0.10420(8) 0.0729(3) Uani 1 1 d . . . . .
C2S C 0.1768(4) 0.5723(2) 0.0317(2) 0.0509(10) Uani 1 1 d . . . . .
H2S1 H 0.2451 0.5544 0.0106 0.061 Uiso 1 1 calc R U . . .
H2S2 H 0.1071 0.5827 -0.0129 0.061 Uiso 1 1 calc R U . . .
Cl3S Cl 0.13285(11) 0.50669(6) 0.08995(6) 0.0601(3) Uani 1 1 d . . . . .
Cl4S Cl 0.22293(9) 0.65029(5) 0.08364(5) 0.0483(2) Uani 1 1 d . . . . .


_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
Pd C5 1.980(2) . ?
Pd P 2.2645(6) . ?
Pd Cl1 2.3491(6) . ?
Pd Cl2 2.3606(6) . ?
Fe C11 2.042(2) . ?
Fe C17 2.042(3) . ?
Fe C13 2.044(3) . ?
Fe C18 2.048(3) . ?
Fe C14 2.050(3) . ?
Fe C16 2.051(3) . ?
Fe C19 2.056(3) . ?
Fe C20 2.059(3) . ?
Fe C12 2.063(3) . ?
Fe C15 2.066(3) . ?
P C16 1.792(2) . ?
P C21 1.818(3) . ?
P C27 1.835(2) . ?
N1 N2 1.343(3) . ?
N1 C5 1.369(3) . ?
N1 C11 1.427(3) . ?
N2 N3 1.320(3) . ?
N3 C4 1.364(3) . ?
N3 C33 1.466(3) . ?
C4 C5 1.390(3) . ?
C4 C34 1.484(3) . ?
C11 C15 1.424(3) . ?
C11 C12 1.425(3) . ?
C12 C13 1.421(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.425(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.425(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.438(3) . ?
C16 C20 1.438(3) . ?
C17 C18 1.423(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.422(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.425(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.383(4) . ?
C21 C26 1.395(4) . ?
C22 C23 1.414(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.363(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.395(3) . ?
C27 C28 1.398(3) . ?
C28 C29 1.390(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.397(3) . ?
C34 C39 1.404(3) . ?
C35 C36 1.395(3) . ?
C35 C40 1.499(4) . ?
C36 C37 1.389(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(4) . ?
C37 C41 1.506(3) . ?
C38 C39 1.399(3) . ?
C38 H38 0.9500 . ?
C39 C42 1.502(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C1S Cl2S 1.764(5) . ?
C1S Cl1S 1.783(6) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl4S 1.755(4) . ?
C2S Cl3S 1.762(4) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?

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 Pd P 92.39(7) . . ?
C5 Pd Cl1 86.71(7) . . ?
P Pd Cl1 172.77(2) . . ?
C5 Pd Cl2 177.12(7) . . ?
P Pd Cl2 89.88(2) . . ?
Cl1 Pd Cl2 90.81(2) . . ?
C11 Fe C17 129.99(10) . . ?
C11 Fe C13 67.76(10) . . ?
C17 Fe C13 115.26(10) . . ?
C11 Fe C18 163.36(10) . . ?
C17 Fe C18 40.73(10) . . ?
C13 Fe C18 102.23(11) . . ?
C11 Fe C14 67.85(10) . . ?
C17 Fe C14 148.39(10) . . ?
C13 Fe C14 40.74(11) . . ?
C18 Fe C14 113.90(11) . . ?
C11 Fe C16 113.88(9) . . ?
C17 Fe C16 41.12(10) . . ?
C13 Fe C16 152.63(10) . . ?
C18 Fe C16 68.57(10) . . ?
C14 Fe C16 166.62(11) . . ?
C11 Fe C19 156.06(11) . . ?
C17 Fe C19 68.66(11) . . ?
C13 Fe C19 121.89(11) . . ?
C18 Fe C19 40.54(11) . . ?
C14 Fe C19 104.27(12) . . ?
C16 Fe C19 68.57(10) . . ?
C11 Fe C20 125.09(10) . . ?
C17 Fe C20 68.98(11) . . ?
C13 Fe C20 161.03(10) . . ?
C18 Fe C20 68.31(11) . . ?
C14 Fe C20 126.44(11) . . ?
C16 Fe C20 40.97(10) . . ?
C19 Fe C20 40.51(10) . . ?
C11 Fe C12 40.63(9) . . ?
C17 Fe C12 106.90(10) . . ?
C13 Fe C12 40.48(10) . . ?
C18 Fe C12 123.29(10) . . ?
C14 Fe C12 68.54(11) . . ?
C16 Fe C12 122.03(9) . . ?
C19 Fe C12 159.61(10) . . ?
C20 Fe C12 158.34(10) . . ?
C11 Fe C15 40.57(9) . . ?
C17 Fe C15 169.25(10) . . ?
C13 Fe C15 68.38(10) . . ?
C18 Fe C15 149.92(10) . . ?
C14 Fe C15 40.50(10) . . ?
C16 Fe C15 132.01(10) . . ?
C19 Fe C15 118.87(11) . . ?
C20 Fe C15 111.12(11) . . ?
C12 Fe C15 68.82(10) . . ?
C16 P C21 107.70(12) . . ?
C16 P C27 103.01(11) . . ?
C21 P C27 102.44(11) . . ?
C16 P Pd 106.47(8) . . ?
C21 P Pd 112.43(8) . . ?
C27 P Pd 123.64(8) . . ?
N2 N1 C5 114.52(19) . . ?
N2 N1 C11 116.56(18) . . ?
C5 N1 C11 128.80(19) . . ?
N3 N2 N1 102.85(18) . . ?
N2 N3 C4 113.25(19) . . ?
N2 N3 C33 118.6(2) . . ?
C4 N3 C33 128.1(2) . . ?
N3 C4 C5 106.41(19) . . ?
N3 C4 C34 121.6(2) . . ?
C5 C4 C34 131.7(2) . . ?
N1 C5 C4 102.92(19) . . ?
N1 C5 Pd 124.43(16) . . ?
C4 C5 Pd 132.58(17) . . ?
C15 C11 C12 109.9(2) . . ?
C15 C11 N1 124.5(2) . . ?
C12 C11 N1 125.1(2) . . ?
C15 C11 Fe 70.64(15) . . ?
C12 C11 Fe 70.48(14) . . ?
N1 C11 Fe 131.58(17) . . ?
C13 C12 C11 106.3(2) . . ?
C13 C12 Fe 69.07(15) . . ?
C11 C12 Fe 68.89(14) . . ?
C13 C12 H12 126.8 . . ?
C11 C12 H12 126.8 . . ?
Fe C12 H12 126.7 . . ?
C12 C13 C14 108.9(2) . . ?
C12 C13 Fe 70.45(14) . . ?
C14 C13 Fe 69.83(16) . . ?
C12 C13 H13 125.5 . . ?
C14 C13 H13 125.5 . . ?
Fe C13 H13 125.8 . . ?
C15 C14 C13 108.3(2) . . ?
C15 C14 Fe 70.36(15) . . ?
C13 C14 Fe 69.43(15) . . ?
C15 C14 H14 125.8 . . ?
C13 C14 H14 125.8 . . ?
Fe C14 H14 125.9 . . ?
C11 C15 C14 106.5(2) . . ?
C11 C15 Fe 68.79(14) . . ?
C14 C15 Fe 69.14(15) . . ?
C11 C15 H15 126.7 . . ?
C14 C15 H15 126.7 . . ?
Fe C15 H15 126.9 . . ?
C17 C16 C20 107.7(2) . . ?
C17 C16 P 123.68(18) . . ?
C20 C16 P 128.29(19) . . ?
C17 C16 Fe 69.10(14) . . ?
C20 C16 Fe 69.79(15) . . ?
P C16 Fe 121.21(13) . . ?
C18 C17 C16 107.6(2) . . ?
C18 C17 Fe 69.86(15) . . ?
C16 C17 Fe 69.78(14) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
Fe C17 H17 125.8 . . ?
C19 C18 C17 108.7(2) . . ?
C19 C18 Fe 70.03(15) . . ?
C17 C18 Fe 69.41(14) . . ?
C19 C18 H18 125.7 . . ?
C17 C18 H18 125.7 . . ?
Fe C18 H18 126.5 . . ?
C18 C19 C20 108.2(2) . . ?
C18 C19 Fe 69.43(15) . . ?
C20 C19 Fe 69.85(15) . . ?
C18 C19 H19 125.9 . . ?
C20 C19 H19 125.9 . . ?
Fe C19 H19 126.4 . . ?
C19 C20 C16 107.8(2) . . ?
C19 C20 Fe 69.64(16) . . ?
C16 C20 Fe 69.23(14) . . ?
C19 C20 H20 126.1 . . ?
C16 C20 H20 126.1 . . ?
Fe C20 H20 126.6 . . ?
C22 C21 C26 119.3(3) . . ?
C22 C21 P 123.0(2) . . ?
C26 C21 P 117.7(2) . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C21 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C32 C27 C28 118.2(2) . . ?
C32 C27 P 120.68(19) . . ?
C28 C27 P 121.11(18) . . ?
C29 C28 C27 120.8(2) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 119.1(2) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C27 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 120.6(2) . . ?
C35 C34 C4 121.1(2) . . ?
C39 C34 C4 118.3(2) . . ?
C36 C35 C34 119.0(2) . . ?
C36 C35 C40 119.9(2) . . ?
C34 C35 C40 121.1(2) . . ?
C37 C36 C35 121.6(2) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C36 118.5(2) . . ?
C38 C37 C41 120.8(3) . . ?
C36 C37 C41 120.7(3) . . ?
C37 C38 C39 121.8(2) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C34 118.5(2) . . ?
C38 C39 C42 119.7(2) . . ?
C34 C39 C42 121.8(2) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl2S C1S Cl1S 109.9(3) . . ?
Cl2S C1S H1S1 109.7 . . ?
Cl1S C1S H1S1 109.7 . . ?
Cl2S C1S H1S2 109.7 . . ?
Cl1S C1S H1S2 109.7 . . ?
H1S1 C1S H1S2 108.2 . . ?
Cl4S C2S Cl3S 112.3(2) . . ?
Cl4S C2S H2S1 109.2 . . ?
Cl3S C2S H2S1 109.2 . . ?
Cl4S C2S H2S2 109.2 . . ?
Cl3S C2S H2S2 109.2 . . ?
H2S1 C2S H2S2 107.9 . . ?

_refine_diff_density_max         1.305
_refine_diff_density_min         -1.812
_refine_diff_density_rms         0.095

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

data_ks600
_database_code_depnum_ccdc_archive 'CCDC 1967591'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-02 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         'C32 H28 Cl2 Fe N3 P Pd, 3(C H2 Cl2)'
_chemical_formula_sum            'C35 H34 Cl8 Fe N3 P Pd'
_chemical_formula_weight         973.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4279(3)
_cell_length_b                   13.8649(5)
_cell_length_c                   29.8131(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.786(2)
_cell_angle_gamma                90
_cell_volume                     3883.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9787
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.49

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             1952

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.91
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.918

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            54924
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.466
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8940
_reflns_number_gt                7570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_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       'Bruker Instrument Service vV6.2.1'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+11.1661P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8940
_refine_ls_number_parameters     443
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.032
_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
Pd Pd 0.59881(2) 0.28774(2) 0.35930(2) 0.01423(7) Uani 1 1 d . . . . .
Fe Fe 0.32170(5) 0.10190(3) 0.30589(2) 0.01822(10) Uani 1 1 d . . . . .
Cl1 Cl 0.67395(9) 0.40465(6) 0.30918(3) 0.02578(17) Uani 1 1 d . . . . .
Cl2 Cl 0.81991(8) 0.20657(6) 0.35999(3) 0.02377(16) Uani 1 1 d . . . . .
P P 0.50624(8) 0.17599(5) 0.40245(2) 0.01301(14) Uani 1 1 d . . . . .
N1 N 0.1848(3) 0.38773(18) 0.33589(8) 0.0171(5) Uani 1 1 d . . . . .
N2 N 0.2275(3) 0.44976(19) 0.36783(9) 0.0201(5) Uani 1 1 d . . . . .
N3 N 0.3625(3) 0.42467(18) 0.37844(8) 0.0180(5) Uani 1 1 d . . . . .
C4 C 0.4082(3) 0.3485(2) 0.35489(9) 0.0154(6) Uani 1 1 d . . . . .
C5 C 0.2885(3) 0.3234(2) 0.32714(9) 0.0151(6) Uani 1 1 d . . . . .
C11 C 0.2643(3) 0.2439(2) 0.29523(10) 0.0187(6) Uani 1 1 d . . . . .
C12 C 0.3624(4) 0.2136(2) 0.26398(10) 0.0253(7) Uani 1 1 d . . . . .
H12 H 0.4534 0.2406 0.2605 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2981(5) 0.1353(3) 0.23900(11) 0.0333(9) Uani 1 1 d . . . . .
H13 H 0.3385 0.1014 0.2155 0.040 Uiso 1 1 calc R U . . .
C14 C 0.1643(4) 0.1162(3) 0.25503(12) 0.0339(9) Uani 1 1 d . . . . .
H14 H 0.1001 0.0670 0.2443 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1412(4) 0.1830(2) 0.28999(12) 0.0253(7) Uani 1 1 d . . . . .
H15 H 0.0598 0.1865 0.3067 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4375(3) 0.0816(2) 0.36602(9) 0.0167(6) Uani 1 1 d . . . . .
C17 C 0.5153(3) 0.0493(2) 0.32930(10) 0.0203(6) Uani 1 1 d . . . . .
H17 H 0.6049 0.0732 0.3219 0.024 Uiso 1 1 calc R U . . .
C18 C 0.4347(4) -0.0242(2) 0.30606(11) 0.0257(7) Uani 1 1 d . . . . .
H18 H 0.4612 -0.0581 0.2804 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3087(4) -0.0384(2) 0.32747(11) 0.0264(7) Uani 1 1 d . . . . .
H19 H 0.2359 -0.0835 0.3185 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3083(3) 0.0258(2) 0.36477(11) 0.0213(6) Uani 1 1 d . . . . .
H20 H 0.2362 0.0309 0.3851 0.026 Uiso 1 1 calc R U . . .
C21 C 0.6304(3) 0.1177(2) 0.44370(9) 0.0159(6) Uani 1 1 d . . . . .
C22 C 0.6148(4) 0.0207(2) 0.45372(11) 0.0227(6) Uani 1 1 d . . . . .
H22 H 0.5393 -0.0156 0.4388 0.027 Uiso 1 1 calc R U . . .
C23 C 0.7098(4) -0.0234(3) 0.48560(12) 0.0293(8) Uani 1 1 d . . . . .
H23 H 0.6997 -0.0900 0.4922 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8184(4) 0.0291(3) 0.50765(12) 0.0297(8) Uani 1 1 d . . . . .
H24 H 0.8825 -0.0013 0.5295 0.036 Uiso 1 1 calc R U . . .
C25 C 0.8341(4) 0.1255(3) 0.49802(12) 0.0303(8) Uani 1 1 d . . . . .
H25 H 0.9089 0.1615 0.5134 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7410(3) 0.1701(3) 0.46587(11) 0.0233(7) Uani 1 1 d . . . . .
H26 H 0.7529 0.2364 0.4590 0.028 Uiso 1 1 calc R U . . .
C27 C 0.3644(3) 0.2187(2) 0.43551(9) 0.0149(5) Uani 1 1 d . . . . .
C28 C 0.4024(3) 0.2606(2) 0.47732(10) 0.0199(6) Uani 1 1 d . . . . .
H28 H 0.4997 0.2633 0.4884 0.024 Uiso 1 1 calc R U . . .
C29 C 0.2991(4) 0.2985(2) 0.50280(11) 0.0244(7) Uani 1 1 d . . . . .
H29 H 0.3259 0.3272 0.5312 0.029 Uiso 1 1 calc R U . . .
C30 C 0.1573(4) 0.2947(3) 0.48682(12) 0.0265(7) Uani 1 1 d . . . . .
H30 H 0.0866 0.3202 0.5044 0.032 Uiso 1 1 calc R U . . .
C31 C 0.1178(3) 0.2535(3) 0.44510(11) 0.0242(7) Uani 1 1 d . . . . .
H31 H 0.0202 0.2509 0.4342 0.029 Uiso 1 1 calc R U . . .
C32 C 0.2214(3) 0.2162(2) 0.41937(10) 0.0188(6) Uani 1 1 d . . . . .
H32 H 0.1945 0.1889 0.3907 0.023 Uiso 1 1 calc R U . . .
C33 C 0.0398(3) 0.3969(3) 0.31444(12) 0.0252(7) Uani 1 1 d . . . . .
H33A H -0.0223 0.3499 0.3277 0.038 Uiso 1 1 calc R U . . .
H33B H 0.0403 0.3845 0.2821 0.038 Uiso 1 1 calc R U . . .
H33C H 0.0043 0.4622 0.3192 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4389(4) 0.4783(2) 0.41570(11) 0.0254(7) Uani 1 1 d . . . . .
H34A H 0.5347 0.4498 0.4222 0.030 Uiso 1 1 calc R U . . .
H34B H 0.3869 0.4715 0.4430 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4540(4) 0.5840(2) 0.40504(10) 0.0226(7) Uani 1 1 d . . . . .
C36 C 0.3651(4) 0.6522(3) 0.42191(14) 0.0364(9) Uani 1 1 d . . . . .
H36 H 0.2916 0.6325 0.4398 0.044 Uiso 1 1 calc R U . . .
C37 C 0.3838(5) 0.7503(3) 0.41258(15) 0.0436(10) Uani 1 1 d . . . . .
H37 H 0.3227 0.7973 0.4239 0.052 Uiso 1 1 calc R U . . .
C38 C 0.4915(5) 0.7778(3) 0.38683(13) 0.0427(10) Uani 1 1 d . . . . .
H38 H 0.5052 0.8442 0.3807 0.051 Uiso 1 1 calc R U . . .
C39 C 0.5801(5) 0.7100(3) 0.36970(13) 0.0441(10) Uani 1 1 d . . . . .
H39 H 0.6537 0.7297 0.3518 0.053 Uiso 1 1 calc R U . . .
C40 C 0.5607(4) 0.6135(3) 0.37881(12) 0.0330(8) Uani 1 1 d . . . . .
H40 H 0.6211 0.5667 0.3670 0.040 Uiso 1 1 calc R U . . .
C1S C 0.1316(8) 0.4467(5) 0.1459(2) 0.089(2) Uani 1 1 d . U . . .
H1S1 H 0.0754 0.5024 0.1553 0.107 Uiso 1 1 calc R U . . .
H1S2 H 0.2158 0.4725 0.1321 0.107 Uiso 1 1 calc R U . . .
Cl1S Cl 0.18988(15) 0.38002(11) 0.19369(4) 0.0597(3) Uani 1 1 d . . . . .
Cl2S Cl 0.0310(2) 0.38307(15) 0.10642(5) 0.0910(6) Uani 1 1 d . . . . .
C2S C -0.0878(5) 0.4703(3) 0.41669(15) 0.0438(10) Uani 1 1 d . . . . .
H2S1 H 0.0061 0.4380 0.4205 0.053 Uiso 1 1 calc R U . . .
H2S2 H -0.1432 0.4401 0.3907 0.053 Uiso 1 1 calc R U . . .
Cl3S Cl -0.06289(13) 0.59258(8) 0.40529(4) 0.0512(3) Uani 1 1 d . . . . .
Cl4S Cl -0.17854(11) 0.45231(8) 0.46598(4) 0.0425(2) Uani 1 1 d . . . . .
C3S C 0.2651(6) 0.6996(4) 0.2757(2) 0.0632(15) Uani 1 1 d . . . . .
H3S1 H 0.3510 0.7303 0.2908 0.076 Uiso 1 1 calc R U . . .
H3S2 H 0.2479 0.7283 0.2453 0.076 Uiso 1 1 calc R U . . .
Cl5S Cl 0.12045(14) 0.72331(12) 0.30625(5) 0.0700(4) Uani 1 1 d . . . . .
Cl6S Cl 0.2957(2) 0.57479(11) 0.27043(6) 0.0941(7) Uani 1 1 d . . . . .


_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
Pd C4 1.979(3) . ?
Pd P 2.2371(8) . ?
Pd Cl1 2.3535(8) . ?
Pd Cl2 2.3675(8) . ?
Fe C17 2.034(3) . ?
Fe C16 2.040(3) . ?
Fe C14 2.041(3) . ?
Fe C13 2.041(3) . ?
Fe C12 2.046(3) . ?
Fe C18 2.047(3) . ?
Fe C19 2.056(3) . ?
Fe C11 2.060(3) . ?
Fe C20 2.061(3) . ?
Fe C15 2.061(3) . ?
P C16 1.787(3) . ?
P C21 1.815(3) . ?
P C27 1.825(3) . ?
N1 N2 1.321(4) . ?
N1 C5 1.364(4) . ?
N1 C33 1.466(4) . ?
N2 N3 1.332(4) . ?
N3 C4 1.358(4) . ?
N3 C34 1.474(4) . ?
C4 C5 1.387(4) . ?
C5 C11 1.462(4) . ?
C11 C12 1.430(4) . ?
C11 C15 1.433(5) . ?
C12 C13 1.423(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.411(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.424(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.438(4) . ?
C16 C20 1.441(4) . ?
C17 C18 1.417(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.408(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.424(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.389(4) . ?
C21 C26 1.392(4) . ?
C22 C23 1.392(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.394(4) . ?
C27 C28 1.395(4) . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.509(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.386(5) . ?
C35 C40 1.386(5) . ?
C36 C37 1.402(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C1S Cl2S 1.696(7) . ?
C1S Cl1S 1.748(7) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl3S 1.749(5) . ?
C2S Cl4S 1.778(4) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S Cl5S 1.734(5) . ?
C3S Cl6S 1.763(6) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Pd P 86.42(8) . . ?
C4 Pd Cl1 89.09(8) . . ?
P Pd Cl1 174.08(3) . . ?
C4 Pd Cl2 175.46(9) . . ?
P Pd Cl2 92.94(3) . . ?
Cl1 Pd Cl2 91.23(3) . . ?
C17 Fe C16 41.36(12) . . ?
C17 Fe C14 149.99(14) . . ?
C16 Fe C14 165.78(16) . . ?
C17 Fe C13 115.98(15) . . ?
C16 Fe C13 153.75(15) . . ?
C14 Fe C13 40.44(17) . . ?
C17 Fe C12 105.79(14) . . ?
C16 Fe C12 121.83(13) . . ?
C14 Fe C12 68.56(16) . . ?
C13 Fe C12 40.76(14) . . ?
C17 Fe C18 40.64(13) . . ?
C16 Fe C18 68.86(12) . . ?
C14 Fe C18 115.53(14) . . ?
C13 Fe C18 102.14(14) . . ?
C12 Fe C18 121.58(14) . . ?
C17 Fe C19 68.20(14) . . ?
C16 Fe C19 68.63(12) . . ?
C14 Fe C19 105.43(14) . . ?
C13 Fe C19 121.04(14) . . ?
C12 Fe C19 157.87(14) . . ?
C18 Fe C19 40.15(15) . . ?
C17 Fe C11 127.75(13) . . ?
C16 Fe C11 112.47(12) . . ?
C14 Fe C11 68.10(13) . . ?
C13 Fe C11 68.10(13) . . ?
C12 Fe C11 40.77(13) . . ?
C18 Fe C11 161.24(14) . . ?
C19 Fe C11 158.61(14) . . ?
C17 Fe C20 68.96(13) . . ?
C16 Fe C20 41.14(12) . . ?
C14 Fe C20 126.17(15) . . ?
C13 Fe C20 159.83(14) . . ?
C12 Fe C20 159.33(13) . . ?
C18 Fe C20 68.24(13) . . ?
C19 Fe C20 40.48(13) . . ?
C11 Fe C20 125.94(12) . . ?
C17 Fe C15 166.94(13) . . ?
C16 Fe C15 130.43(13) . . ?
C14 Fe C15 40.63(14) . . ?
C13 Fe C15 68.36(15) . . ?
C12 Fe C15 68.90(14) . . ?
C18 Fe C15 152.36(14) . . ?
C19 Fe C15 121.24(14) . . ?
C11 Fe C15 40.69(13) . . ?
C20 Fe C15 111.54(14) . . ?
C16 P C21 105.43(14) . . ?
C16 P C27 108.72(14) . . ?
C21 P C27 103.80(13) . . ?
C16 P Pd 107.26(10) . . ?
C21 P Pd 115.94(10) . . ?
C27 P Pd 115.14(10) . . ?
N2 N1 C5 112.5(2) . . ?
N2 N1 C33 118.4(3) . . ?
C5 N1 C33 129.1(3) . . ?
N1 N2 N3 103.2(2) . . ?
N2 N3 C4 114.7(2) . . ?
N2 N3 C34 116.4(3) . . ?
C4 N3 C34 128.7(3) . . ?
N3 C4 C5 103.1(3) . . ?
N3 C4 Pd 128.5(2) . . ?
C5 C4 Pd 128.5(2) . . ?
N1 C5 C4 106.4(3) . . ?
N1 C5 C11 122.8(3) . . ?
C4 C5 C11 130.7(3) . . ?
C12 C11 C15 108.5(3) . . ?
C12 C11 C5 124.9(3) . . ?
C15 C11 C5 126.6(3) . . ?
C12 C11 Fe 69.09(18) . . ?
C15 C11 Fe 69.71(18) . . ?
C5 C11 Fe 126.6(2) . . ?
C13 C12 C11 107.2(3) . . ?
C13 C12 Fe 69.4(2) . . ?
C11 C12 Fe 70.14(18) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
Fe C12 H12 125.6 . . ?
C14 C13 C12 108.6(3) . . ?
C14 C13 Fe 69.8(2) . . ?
C12 C13 Fe 69.80(18) . . ?
C14 C13 H13 125.7 . . ?
C12 C13 H13 125.7 . . ?
Fe C13 H13 126.3 . . ?
C13 C14 C15 108.8(3) . . ?
C13 C14 Fe 69.80(19) . . ?
C15 C14 Fe 70.46(18) . . ?
C13 C14 H14 125.6 . . ?
C15 C14 H14 125.6 . . ?
Fe C14 H14 125.7 . . ?
C14 C15 C11 106.9(3) . . ?
C14 C15 Fe 68.91(19) . . ?
C11 C15 Fe 69.60(18) . . ?
C14 C15 H15 126.5 . . ?
C11 C15 H15 126.5 . . ?
Fe C15 H15 126.5 . . ?
C17 C16 C20 107.2(3) . . ?
C17 C16 P 120.5(2) . . ?
C20 C16 P 132.2(2) . . ?
C17 C16 Fe 69.10(16) . . ?
C20 C16 Fe 70.23(17) . . ?
P C16 Fe 124.98(16) . . ?
C18 C17 C16 108.0(3) . . ?
C18 C17 Fe 70.18(18) . . ?
C16 C17 Fe 69.54(17) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
Fe C17 H17 125.9 . . ?
C19 C18 C17 108.5(3) . . ?
C19 C18 Fe 70.27(19) . . ?
C17 C18 Fe 69.18(18) . . ?
C19 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
Fe C18 H18 126.4 . . ?
C18 C19 C20 108.9(3) . . ?
C18 C19 Fe 69.58(19) . . ?
C20 C19 Fe 69.96(18) . . ?
C18 C19 H19 125.6 . . ?
C20 C19 H19 125.6 . . ?
Fe C19 H19 126.5 . . ?
C19 C20 C16 107.4(3) . . ?
C19 C20 Fe 69.56(19) . . ?
C16 C20 Fe 68.63(17) . . ?
C19 C20 H20 126.3 . . ?
C16 C20 H20 126.3 . . ?
Fe C20 H20 127.0 . . ?
C22 C21 C26 119.5(3) . . ?
C22 C21 P 120.2(2) . . ?
C26 C21 P 120.3(2) . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C32 C27 C28 119.2(3) . . ?
C32 C27 P 122.5(2) . . ?
C28 C27 P 118.2(2) . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C27 120.3(3) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 112.3(3) . . ?
N3 C34 H34A 109.1 . . ?
C35 C34 H34A 109.1 . . ?
N3 C34 H34B 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C40 119.5(3) . . ?
C36 C35 C34 121.1(3) . . ?
C40 C35 C34 119.4(3) . . ?
C35 C36 C37 120.1(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 120.9(4) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 119.5(4) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C35 120.7(4) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
Cl2S C1S Cl1S 114.2(4) . . ?
Cl2S C1S H1S1 108.7 . . ?
Cl1S C1S H1S1 108.7 . . ?
Cl2S C1S H1S2 108.7 . . ?
Cl1S C1S H1S2 108.7 . . ?
H1S1 C1S H1S2 107.6 . . ?
Cl3S C2S Cl4S 112.2(2) . . ?
Cl3S C2S H2S1 109.2 . . ?
Cl4S C2S H2S1 109.2 . . ?
Cl3S C2S H2S2 109.2 . . ?
Cl4S C2S H2S2 109.2 . . ?
H2S1 C2S H2S2 107.9 . . ?
Cl5S C3S Cl6S 112.0(3) . . ?
Cl5S C3S H3S1 109.2 . . ?
Cl6S C3S H3S1 109.2 . . ?
Cl5S C3S H3S2 109.2 . . ?
Cl6S C3S H3S2 109.2 . . ?
H3S1 C3S H3S2 107.9 . . ?

_refine_diff_density_max         1.916
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.101

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

data_pv420
_database_code_depnum_ccdc_archive 'CCDC 1967602'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H58 Cl2 Fe2 N6 P2 Pd, 2(B F4)'
_chemical_formula_sum            'C64 H58 B2 Cl2 F8 Fe2 N6 P2 Pd'
_chemical_formula_weight         1435.72

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
N N 0.0311 0.0180 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.1285(4)
_cell_length_b                   12.2213(5)
_cell_length_c                   14.4803(5)
_cell_angle_alpha                67.5340(10)
_cell_angle_beta                 78.595(2)
_cell_angle_gamma                86.467(2)
_cell_volume                     1463.20(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9085
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      70.14

_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    8.361
_shelx_estimated_absorpt_T_min   0.163
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            16345
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.363
_diffrn_reflns_theta_max         69.991
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5502
_reflns_number_gt                4489
_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       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+1.5584P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5502
_refine_ls_number_parameters     395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Pd Pd 0.500000 0.500000 0.500000 0.02956(14) Uani 1 2 d S . P . .
Fe Fe 0.93748(7) 0.56335(5) 0.25213(5) 0.02702(17) Uani 1 1 d . . . . .
Cl Cl 0.50161(12) 0.34216(9) 0.65063(8) 0.0392(3) Uani 1 1 d . . . . .
P P 0.61447(11) 0.39569(8) 0.39857(8) 0.0282(2) Uani 1 1 d . . . . .
N1 N 0.8476(4) 0.8117(3) 0.2391(3) 0.0300(7) Uani 1 1 d . . . . .
N2 N 0.7615(4) 0.8464(3) 0.3075(3) 0.0317(8) Uani 1 1 d . . . . .
N3 N 0.6732(4) 0.9253(3) 0.2541(3) 0.0317(7) Uani 1 1 d . . . . .
C4 C 0.7039(5) 0.9417(3) 0.1538(3) 0.0319(9) Uani 1 1 d . . . . .
C5 C 0.8179(5) 0.8681(3) 0.1437(3) 0.0316(9) Uani 1 1 d . . . . .
H5 H 0.866584 0.858126 0.083171 0.038 Uiso 1 1 calc R U . . .
C11 C 0.9484(4) 0.7171(3) 0.2709(3) 0.0287(8) Uani 1 1 d . . . . .
C12 C 1.0854(4) 0.7026(4) 0.2112(3) 0.0315(9) Uani 1 1 d . . . . .
H12 H 1.128162 0.754499 0.144408 0.038 Uiso 1 1 calc R U . . .
C13 C 1.1465(5) 0.5946(4) 0.2714(3) 0.0323(9) Uani 1 1 d . . . . .
H13 H 1.237854 0.560990 0.251242 0.039 Uiso 1 1 calc R U . . .
C14 C 1.0469(5) 0.5458(4) 0.3669(3) 0.0324(9) Uani 1 1 d . . . . .
H14 H 1.061546 0.473986 0.421020 0.039 Uiso 1 1 calc R U . . .
C15 C 0.9226(5) 0.6212(3) 0.3685(3) 0.0293(8) Uani 1 1 d . . . . .
H15 H 0.839861 0.610557 0.422662 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7547(4) 0.4582(3) 0.2836(3) 0.0297(8) Uani 1 1 d . . . . .
C17 C 0.7489(4) 0.5647(3) 0.1959(3) 0.0305(8) Uani 1 1 d . . . . .
H17 H 0.672337 0.621990 0.189306 0.037 Uiso 1 1 calc R U . . .
C18 C 0.8770(5) 0.5695(4) 0.1209(3) 0.0337(9) Uani 1 1 d . . . . .
H18 H 0.900758 0.630176 0.055089 0.040 Uiso 1 1 calc R U . . .
C19 C 0.9642(5) 0.4675(4) 0.1612(3) 0.0345(9) Uani 1 1 d . . . . .
H19 H 1.056790 0.449056 0.127264 0.041 Uiso 1 1 calc R U . . .
C20 C 0.8889(5) 0.3984(3) 0.2604(3) 0.0324(9) Uani 1 1 d . . . . .
H20 H 0.921578 0.324960 0.304118 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4687(4) 0.3459(3) 0.3533(3) 0.0290(8) Uani 1 1 d . . . . .
C22 C 0.4860(5) 0.3454(3) 0.2558(3) 0.0313(9) Uani 1 1 d . . . . .
H22 H 0.575220 0.376714 0.207977 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3752(5) 0.3001(4) 0.2278(3) 0.0367(10) Uani 1 1 d . . . . .
H23 H 0.389720 0.298463 0.161510 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2436(5) 0.2572(4) 0.2952(4) 0.0388(10) Uani 1 1 d . . . . .
H24 H 0.166564 0.227397 0.275202 0.047 Uiso 1 1 calc R U . . .
C25 C 0.2240(5) 0.2576(4) 0.3932(4) 0.0378(10) Uani 1 1 d . . . . .
H25 H 0.133339 0.228096 0.439976 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3352(5) 0.3006(3) 0.4224(3) 0.0337(9) Uani 1 1 d . . . . .
H26 H 0.321766 0.299559 0.489469 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7040(4) 0.2592(3) 0.4661(3) 0.0304(9) Uani 1 1 d . . . . .
C28 C 0.6935(5) 0.1586(4) 0.4455(3) 0.0386(10) Uani 1 1 d . . . . .
H28 H 0.635109 0.159497 0.397670 0.046 Uiso 1 1 calc R U . . .
C29 C 0.7676(6) 0.0563(4) 0.4941(4) 0.0433(11) Uani 1 1 d . . . . .
H29 H 0.760907 -0.012262 0.479142 0.052 Uiso 1 1 calc R U . . .
C30 C 0.8520(5) 0.0549(4) 0.5650(3) 0.0381(10) Uani 1 1 d . . . . .
H30 H 0.901810 -0.015227 0.599122 0.046 Uiso 1 1 calc R U . . .
C31 C 0.8636(5) 0.1549(4) 0.5858(3) 0.0356(9) Uani 1 1 d . . . . .
H31 H 0.920817 0.153486 0.634348 0.043 Uiso 1 1 calc R U . . .
C32 C 0.7915(4) 0.2573(4) 0.5356(3) 0.0316(9) Uani 1 1 d . . . . .
H32 H 0.801648 0.326693 0.548664 0.038 Uiso 1 1 calc R U . . .
C33 C 0.5536(5) 0.9760(4) 0.3068(4) 0.0432(11) Uani 1 1 d . . . . .
H33A H 0.560393 0.948177 0.378849 0.065 Uiso 1 1 calc R U . . .
H33B H 0.456937 0.951443 0.300607 0.065 Uiso 1 1 calc R U . . .
H33C H 0.562542 1.062570 0.276450 0.065 Uiso 1 1 calc R U . . .
C34 C 0.6169(5) 1.0227(3) 0.0771(3) 0.0362(10) Uani 1 1 d . . . . .
H34A H 0.509227 1.003432 0.104280 0.043 Uiso 1 1 calc R U . . .
H34B H 0.643603 1.005464 0.014429 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6397(5) 1.1542(3) 0.0485(3) 0.0312(9) Uani 1 1 d . . . . .
C36 C 0.7526(5) 1.1989(4) 0.0767(3) 0.0335(9) Uani 1 1 d . . . . .
H36 H 0.818195 1.146376 0.116002 0.040 Uiso 1 1 calc R U . . .
C37 C 0.7696(5) 1.3206(4) 0.0474(3) 0.0376(10) Uani 1 1 d . . . . .
H37 H 0.846262 1.350948 0.067208 0.045 Uiso 1 1 calc R U . . .
C38 C 0.6752(5) 1.3973(4) -0.0104(3) 0.0381(10) Uani 1 1 d . . . . .
H38 H 0.686491 1.480318 -0.029800 0.046 Uiso 1 1 calc R U . . .
C39 C 0.5652(5) 1.3538(4) -0.0400(3) 0.0399(10) Uani 1 1 d . . . . .
H39 H 0.501732 1.407002 -0.080810 0.048 Uiso 1 1 calc R U . . .
C40 C 0.5461(5) 1.2325(4) -0.0105(3) 0.0370(10) Uani 1 1 d . . . . .
H40 H 0.469102 1.202915 -0.030628 0.044 Uiso 1 1 calc R U . . .
B B 1.1325(6) 1.0760(5) 0.1447(4) 0.0437(13) Uani 1 1 d . . . . .
F1 F 1.2647(3) 1.0505(3) 0.1795(2) 0.0626(9) Uani 1 1 d . . . . .
F2 F 1.0143(3) 1.0615(3) 0.2235(2) 0.0654(9) Uani 1 1 d . . . . .
F3 F 1.1407(4) 1.1886(3) 0.0722(3) 0.0867(13) Uani 1 1 d . . . . .
F4 F 1.1081(5) 1.0013(4) 0.0974(3) 0.0880(12) Uani 1 1 d . . . . .


_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
Pd Cl 2.2962(10) . ?
Pd Cl 2.2962(10) 2_666 ?
Pd P 2.3525(10) 2_666 ?
Pd P 2.3525(10) . ?
Fe C11 2.009(4) . ?
Fe C16 2.039(4) . ?
Fe C14 2.041(4) . ?
Fe C15 2.041(4) . ?
Fe C17 2.042(4) . ?
Fe C20 2.045(4) . ?
Fe C19 2.046(4) . ?
Fe C18 2.055(4) . ?
Fe C13 2.061(4) . ?
Fe C12 2.066(4) . ?
P C16 1.817(4) . ?
P C27 1.819(4) . ?
P C21 1.823(4) . ?
N1 N2 1.324(5) . ?
N1 C5 1.361(5) . ?
N1 C11 1.423(5) . ?
N2 N3 1.325(5) . ?
N3 C4 1.362(5) . ?
N3 C33 1.451(6) . ?
C4 C5 1.356(6) . ?
C4 C34 1.502(5) . ?
C5 H5 0.9500 . ?
C11 C12 1.416(6) . ?
C11 C15 1.436(5) . ?
C12 C13 1.426(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.427(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.420(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.436(6) . ?
C16 C17 1.437(5) . ?
C17 C18 1.418(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.426(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.415(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.391(6) . ?
C21 C26 1.404(6) . ?
C22 C23 1.377(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.385(6) . ?
C27 C32 1.397(6) . ?
C28 C29 1.388(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.516(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.392(6) . ?
C35 C40 1.392(6) . ?
C36 C37 1.391(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
B F3 1.371(6) . ?
B F1 1.372(6) . ?
B F2 1.372(6) . ?
B F4 1.384(7) . ?

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
Cl Pd Cl 180.00(5) . 2_666 ?
Cl Pd P 85.88(4) . 2_666 ?
Cl Pd P 94.12(4) 2_666 2_666 ?
Cl Pd P 94.12(4) . . ?
Cl Pd P 85.88(4) 2_666 . ?
P Pd P 180.00(3) 2_666 . ?
C11 Fe C16 128.39(16) . . ?
C11 Fe C14 68.26(16) . . ?
C16 Fe C14 118.77(16) . . ?
C11 Fe C15 41.51(15) . . ?
C16 Fe C15 107.47(17) . . ?
C14 Fe C15 40.71(16) . . ?
C11 Fe C17 107.77(16) . . ?
C16 Fe C17 41.23(15) . . ?
C14 Fe C17 152.72(17) . . ?
C15 Fe C17 118.11(17) . . ?
C11 Fe C20 167.32(17) . . ?
C16 Fe C20 41.18(16) . . ?
C14 Fe C20 108.76(17) . . ?
C15 Fe C20 128.26(16) . . ?
C17 Fe C20 68.86(16) . . ?
C11 Fe C19 150.98(17) . . ?
C16 Fe C19 68.93(17) . . ?
C14 Fe C19 128.26(18) . . ?
C15 Fe C19 166.19(16) . . ?
C17 Fe C19 68.61(17) . . ?
C20 Fe C19 40.48(17) . . ?
C11 Fe C18 117.68(16) . . ?
C16 Fe C18 68.76(16) . . ?
C14 Fe C18 165.91(18) . . ?
C15 Fe C18 151.82(17) . . ?
C17 Fe C18 40.48(17) . . ?
C20 Fe C18 68.28(16) . . ?
C19 Fe C18 40.69(17) . . ?
C11 Fe C13 67.95(16) . . ?
C16 Fe C13 152.53(16) . . ?
C14 Fe C13 40.71(16) . . ?
C15 Fe C13 68.95(17) . . ?
C17 Fe C13 164.99(16) . . ?
C20 Fe C13 118.45(17) . . ?
C19 Fe C13 107.71(18) . . ?
C18 Fe C13 127.45(17) . . ?
C11 Fe C12 40.64(16) . . ?
C16 Fe C12 166.01(16) . . ?
C14 Fe C12 68.54(16) . . ?
C15 Fe C12 69.62(16) . . ?
C17 Fe C12 127.08(16) . . ?
C20 Fe C12 151.07(17) . . ?
C19 Fe C12 117.14(17) . . ?
C18 Fe C12 106.97(16) . . ?
C13 Fe C12 40.44(16) . . ?
C16 P C27 100.88(18) . . ?
C16 P C21 102.54(19) . . ?
C27 P C21 103.59(18) . . ?
C16 P Pd 124.56(13) . . ?
C27 P Pd 114.85(14) . . ?
C21 P Pd 108.03(13) . . ?
N2 N1 C5 113.0(3) . . ?
N2 N1 C11 119.6(3) . . ?
C5 N1 C11 127.2(4) . . ?
N1 N2 N3 103.6(3) . . ?
N2 N3 C4 112.5(3) . . ?
N2 N3 C33 119.1(4) . . ?
C4 N3 C33 128.2(4) . . ?
C5 C4 N3 105.8(3) . . ?
C5 C4 C34 130.7(4) . . ?
N3 C4 C34 123.5(4) . . ?
C4 C5 N1 105.2(4) . . ?
C4 C5 H5 127.4 . . ?
N1 C5 H5 127.4 . . ?
C12 C11 N1 125.3(3) . . ?
C12 C11 C15 110.6(3) . . ?
N1 C11 C15 124.1(4) . . ?
C12 C11 Fe 71.8(2) . . ?
N1 C11 Fe 123.7(3) . . ?
C15 C11 Fe 70.4(2) . . ?
C11 C12 C13 106.3(3) . . ?
C11 C12 Fe 67.5(2) . . ?
C13 C12 Fe 69.6(2) . . ?
C11 C12 H12 126.8 . . ?
C13 C12 H12 126.8 . . ?
Fe C12 H12 127.6 . . ?
C12 C13 C14 108.3(4) . . ?
C12 C13 Fe 70.0(2) . . ?
C14 C13 Fe 68.9(2) . . ?
C12 C13 H13 125.8 . . ?
C14 C13 H13 125.8 . . ?
Fe C13 H13 126.8 . . ?
C15 C14 C13 109.3(3) . . ?
C15 C14 Fe 69.7(2) . . ?
C13 C14 Fe 70.4(2) . . ?
C15 C14 H14 125.3 . . ?
C13 C14 H14 125.3 . . ?
Fe C14 H14 126.2 . . ?
C14 C15 C11 105.5(3) . . ?
C14 C15 Fe 69.6(2) . . ?
C11 C15 Fe 68.1(2) . . ?
C14 C15 H15 127.3 . . ?
C11 C15 H15 127.3 . . ?
Fe C15 H15 126.6 . . ?
C20 C16 C17 107.1(3) . . ?
C20 C16 P 123.7(3) . . ?
C17 C16 P 128.9(3) . . ?
C20 C16 Fe 69.6(2) . . ?
C17 C16 Fe 69.5(2) . . ?
P C16 Fe 131.2(2) . . ?
C18 C17 C16 108.2(4) . . ?
C18 C17 Fe 70.3(2) . . ?
C16 C17 Fe 69.3(2) . . ?
C18 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
Fe C17 H17 126.1 . . ?
C17 C18 C19 108.2(4) . . ?
C17 C18 Fe 69.2(2) . . ?
C19 C18 Fe 69.3(2) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
Fe C18 H18 127.1 . . ?
C20 C19 C18 108.2(4) . . ?
C20 C19 Fe 69.7(2) . . ?
C18 C19 Fe 70.0(2) . . ?
C20 C19 H19 125.9 . . ?
C18 C19 H19 125.9 . . ?
Fe C19 H19 125.9 . . ?
C19 C20 C16 108.3(4) . . ?
C19 C20 Fe 69.8(2) . . ?
C16 C20 Fe 69.2(2) . . ?
C19 C20 H20 125.8 . . ?
C16 C20 H20 125.8 . . ?
Fe C20 H20 126.7 . . ?
C22 C21 C26 118.8(4) . . ?
C22 C21 P 123.4(3) . . ?
C26 C21 P 117.8(3) . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 120.1(4) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C28 C27 C32 119.3(4) . . ?
C28 C27 P 120.9(3) . . ?
C32 C27 P 119.7(3) . . ?
C27 C28 C29 120.6(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 119.5(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.8(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C27 120.5(4) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C4 C34 C35 116.1(4) . . ?
C4 C34 H34A 108.3 . . ?
C35 C34 H34A 108.3 . . ?
C4 C34 H34B 108.3 . . ?
C35 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C36 C35 C40 119.3(4) . . ?
C36 C35 C34 122.4(4) . . ?
C40 C35 C34 118.3(4) . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.3(4) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 120.1(4) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
F3 B F1 109.3(4) . . ?
F3 B F2 112.0(5) . . ?
F1 B F2 110.8(4) . . ?
F3 B F4 106.4(5) . . ?
F1 B F4 110.8(5) . . ?
F2 B F4 107.5(4) . . ?

_refine_diff_density_max         2.430
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_mo_ks832_sq
_database_code_depnum_ccdc_archive 'CCDC 1967599'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-02 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         
'C64 H58 Cl4 Fe2 N6 P2 Pd2, 2(B F4), 6(C H Cl3)'
_chemical_formula_sum            'C70 H64 B2 Cl22 F8 Fe2 N6 P2 Pd2'
_chemical_formula_weight         2329.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   12.7439(6)
_cell_length_b                   13.7121(7)
_cell_length_c                   14.1452(7)
_cell_angle_alpha                74.101(2)
_cell_angle_beta                 72.724(2)
_cell_angle_gamma                82.338(2)
_cell_volume                     2266.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             1156

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.448
_shelx_estimated_absorpt_T_min   0.679
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            40312
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10443
_reflns_number_gt                9278
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+2.0911P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10443
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Pd Pd 0.55661(2) 0.59166(2) 0.03257(2) 0.01201(4) Uani 1 1 d . . . . .
Fe Fe 0.47150(2) 0.73178(2) 0.29391(2) 0.01579(6) Uani 1 1 d . . . . .
P P 0.53099(4) 0.75629(3) 0.03003(3) 0.01275(8) Uani 1 1 d . . . . .
Cl1 Cl 0.70956(3) 0.58737(3) 0.08477(3) 0.01918(9) Uani 1 1 d . . . . .
Cl2 Cl 0.41109(4) 0.58675(3) -0.03303(4) 0.02068(9) Uani 1 1 d . . . . .
N1 N 0.67206(13) 0.49022(11) 0.33523(11) 0.0201(3) Uani 1 1 d . . . . .
N2 N 0.72688(14) 0.40958(12) 0.30539(12) 0.0245(3) Uani 1 1 d . . . . .
N3 N 0.65359(14) 0.36776(12) 0.28181(12) 0.0224(3) Uani 1 1 d . . . . .
C4 C 0.55508(16) 0.41947(13) 0.29495(13) 0.0204(4) Uani 1 1 d . . . . .
H4 H 0.4911 0.4033 0.2824 0.024 Uiso 1 1 calc R U . . .
C5 C 0.56584(15) 0.50059(13) 0.33032(13) 0.0177(3) Uani 1 1 d . . . . .
C11 C 0.48324(15) 0.57879(13) 0.35933(13) 0.0181(3) Uani 1 1 d . . . . .
C12 C 0.38725(16) 0.60396(14) 0.32264(14) 0.0212(4) Uani 1 1 d . . . . .
H12 H 0.3718 0.5774 0.2731 0.025 Uiso 1 1 calc R U . . .
C13 C 0.31922(17) 0.67547(15) 0.37308(16) 0.0279(4) Uani 1 1 d . . . . .
H13 H 0.2500 0.7047 0.3636 0.033 Uiso 1 1 calc R U . . .
C14 C 0.37265(18) 0.69592(15) 0.44035(15) 0.0280(4) Uani 1 1 d . . . . .
H14 H 0.3450 0.7413 0.4834 0.034 Uiso 1 1 calc R U . . .
C15 C 0.47425(17) 0.63708(14) 0.43239(14) 0.0232(4) Uani 1 1 d . . . . .
H15 H 0.5265 0.6363 0.4685 0.028 Uiso 1 1 calc R U . . .
C16 C 0.52996(15) 0.79579(12) 0.14120(12) 0.0155(3) Uani 1 1 d . . . . .
C17 C 0.44622(16) 0.86223(13) 0.18905(14) 0.0204(4) Uani 1 1 d . . . . .
H17 H 0.3789 0.8860 0.1723 0.024 Uiso 1 1 calc R U . . .
C18 C 0.48226(18) 0.88588(14) 0.26599(14) 0.0248(4) Uani 1 1 d . . . . .
H18 H 0.4430 0.9283 0.3095 0.030 Uiso 1 1 calc R U . . .
C19 C 0.58659(17) 0.83547(14) 0.26660(14) 0.0232(4) Uani 1 1 d . . . . .
H19 H 0.6290 0.8383 0.3107 0.028 Uiso 1 1 calc R U . . .
C20 C 0.61728(16) 0.77976(13) 0.18994(13) 0.0188(4) Uani 1 1 d . . . . .
H20 H 0.6835 0.7393 0.1739 0.023 Uiso 1 1 calc R U . . .
C21 C 0.63788(14) 0.82540(12) -0.07226(13) 0.0154(3) Uani 1 1 d . . . . .
C22 C 0.67150(19) 0.79844(16) -0.16509(15) 0.0288(4) Uani 1 1 d . . . . .
H22 H 0.6387 0.7444 -0.1738 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7528(2) 0.85051(18) -0.24482(16) 0.0370(5) Uani 1 1 d . . . . .
H23 H 0.7745 0.8329 -0.3086 0.044 Uiso 1 1 calc R U . . .
C24 C 0.80254(18) 0.92785(16) -0.23227(15) 0.0283(4) Uani 1 1 d . . . . .
H24 H 0.8592 0.9625 -0.2869 0.034 Uiso 1 1 calc R U . . .
C25 C 0.76968(16) 0.95474(14) -0.13998(15) 0.0216(4) Uani 1 1 d . . . . .
H25 H 0.8037 1.0081 -0.1314 0.026 Uiso 1 1 calc R U . . .
C26 C 0.68718(15) 0.90406(13) -0.05981(14) 0.0179(3) Uani 1 1 d . . . . .
H26 H 0.6645 0.9230 0.0033 0.021 Uiso 1 1 calc R U . . .
C27 C 0.40022(15) 0.80848(13) 0.00560(14) 0.0172(3) Uani 1 1 d . . . . .
C28 C 0.30337(16) 0.76879(15) 0.07514(15) 0.0231(4) Uani 1 1 d . . . . .
H28 H 0.3070 0.7159 0.1339 0.028 Uiso 1 1 calc R U . . .
C29 C 0.20210(17) 0.80623(16) 0.05874(18) 0.0305(4) Uani 1 1 d . . . . .
H29 H 0.1363 0.7800 0.1068 0.037 Uiso 1 1 calc R U . . .
C30 C 0.19723(18) 0.88221(17) -0.02822(19) 0.0338(5) Uani 1 1 d . . . . .
H30 H 0.1279 0.9074 -0.0399 0.041 Uiso 1 1 calc R U . . .
C31 C 0.29221(19) 0.92126(15) -0.09750(18) 0.0317(5) Uani 1 1 d . . . . .
H31 H 0.2881 0.9733 -0.1568 0.038 Uiso 1 1 calc R U . . .
C32 C 0.39446(17) 0.88482(14) -0.08110(15) 0.0232(4) Uani 1 1 d . . . . .
H32 H 0.4599 0.9120 -0.1289 0.028 Uiso 1 1 calc R U . . .
C33 C 0.73032(18) 0.55349(16) 0.36871(18) 0.0298(4) Uani 1 1 d . . . . .
H33A H 0.7103 0.5365 0.4436 0.045 Uiso 1 1 calc R U . . .
H33B H 0.7098 0.6252 0.3429 0.045 Uiso 1 1 calc R U . . .
H33C H 0.8099 0.5412 0.3422 0.045 Uiso 1 1 calc R U . . .
C34 C 0.6851(2) 0.27242(15) 0.24736(15) 0.0303(5) Uani 1 1 d . . . . .
H34A H 0.7480 0.2836 0.1852 0.036 Uiso 1 1 calc R U . A 1
H34B H 0.6226 0.2526 0.2299 0.036 Uiso 1 1 calc R U . A 1
C35A C 0.7161(4) 0.1888(3) 0.3295(3) 0.0257(5) Uani 0.703(13) 1 d G . P B 1
C36A C 0.8202(4) 0.1846(3) 0.3431(5) 0.0410(11) Uani 0.703(13) 1 d G . P B 1
H36A H 0.8711 0.2336 0.2997 0.049 Uiso 0.703(13) 1 calc R U P B 1
C37A C 0.8500(5) 0.1088(4) 0.4201(5) 0.0603(18) Uani 0.703(13) 1 d G . P B 1
H37A H 0.9207 0.1069 0.4304 0.072 Uiso 0.703(13) 1 calc R U P B 1
C38A C 0.7769(6) 0.0360(4) 0.4819(3) 0.0598(19) Uani 0.703(13) 1 d G . P B 1
H38A H 0.7980 -0.0163 0.5337 0.072 Uiso 0.703(13) 1 calc R U P B 1
C39A C 0.6731(4) 0.0389(3) 0.4686(3) 0.0498(15) Uani 0.703(13) 1 d G . P B 1
H39A H 0.6231 -0.0109 0.5117 0.060 Uiso 0.703(13) 1 calc R U P B 1
C40A C 0.6420(3) 0.1150(3) 0.3920(4) 0.0346(10) Uani 0.703(13) 1 d G . P B 1
H40A H 0.5711 0.1168 0.3822 0.042 Uiso 0.703(13) 1 calc R U P B 1
C35B C 0.7099(11) 0.1834(8) 0.3307(7) 0.0257(5) Uani 0.297(13) 1 d G . P B 2
C36B C 0.7975(11) 0.1756(9) 0.3722(10) 0.0410(11) Uani 0.297(13) 1 d G . P B 2
H36B H 0.8490 0.2271 0.3466 0.049 Uiso 0.297(13) 1 calc R U P B 2
C37B C 0.8100(11) 0.0924(10) 0.4511(10) 0.0603(18) Uani 0.297(13) 1 d G . P B 2
H37B H 0.8691 0.0878 0.4806 0.072 Uiso 0.297(13) 1 calc R U P B 2
C38B C 0.7365(12) 0.0161(8) 0.4869(7) 0.0598(19) Uani 0.297(13) 1 d G . P B 2
H38B H 0.7461 -0.0411 0.5402 0.072 Uiso 0.297(13) 1 calc R U P B 2
C39B C 0.6493(10) 0.0227(8) 0.4457(9) 0.0498(15) Uani 0.297(13) 1 d G . P B 2
H39B H 0.5988 -0.0296 0.4711 0.060 Uiso 0.297(13) 1 calc R U P B 2
C40B C 0.6355(9) 0.1060(9) 0.3669(9) 0.0346(10) Uani 0.297(13) 1 d G . P B 2
H40B H 0.5760 0.1104 0.3380 0.042 Uiso 0.297(13) 1 calc R U P B 2
B B 0.3297(3) 0.2620(2) 0.43627(19) 0.0379(6) Uani 1 1 d . . . C 2
F1 F 0.3613(2) 0.21025(18) 0.52165(16) 0.1036(9) Uani 1 1 d . . . C 2
F2 F 0.22575(13) 0.23371(12) 0.44396(11) 0.0502(4) Uani 1 1 d . . . C 2
F3 F 0.40471(12) 0.23996(11) 0.34954(12) 0.0440(3) Uani 1 1 d . . . C 2
F4 F 0.32581(12) 0.36572(11) 0.42743(12) 0.0482(4) Uani 1 1 d . . . C 2


_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
Pd P 2.2293(4) . ?
Pd Cl1 2.2689(4) . ?
Pd Cl2 2.3228(4) . ?
Pd Cl2 2.4246(4) 2_665 ?
Fe C15 2.0394(18) . ?
Fe C16 2.0424(16) . ?
Fe C14 2.0436(19) . ?
Fe C17 2.0445(17) . ?
Fe C11 2.0530(17) . ?
Fe C20 2.0544(19) . ?
Fe C18 2.0561(18) . ?
Fe C19 2.0592(19) . ?
Fe C12 2.0597(18) . ?
Fe C13 2.062(2) . ?
P C16 1.7941(17) . ?
P C21 1.8083(17) . ?
P C27 1.8159(18) . ?
Cl2 Pd 2.4246(4) 2_665 ?
N1 N2 1.328(2) . ?
N1 C5 1.363(2) . ?
N1 C33 1.461(2) . ?
N2 N3 1.321(2) . ?
N3 C4 1.345(3) . ?
N3 C34 1.483(2) . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 C11 1.452(3) . ?
C11 C12 1.432(3) . ?
C11 C15 1.441(3) . ?
C12 C13 1.418(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.425(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.423(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.439(2) . ?
C16 C17 1.441(2) . ?
C17 C18 1.425(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.416(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.426(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.391(3) . ?
C21 C26 1.393(2) . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.391(2) . ?
C27 C28 1.397(3) . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35A 1.498(4) . ?
C34 C35B 1.520(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35A C36A 1.3878 . ?
C35A C40A 1.4027 . ?
C36A C37A 1.3907 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3839 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3835 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3947 . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C35B C36B 1.3878 . ?
C35B C40B 1.4027 . ?
C36B C37B 1.3907 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3838 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.3836 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.3947 . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
B F1 1.367(3) . ?
B F4 1.389(3) . ?
B F3 1.393(3) . ?
B F2 1.395(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
P Pd Cl1 88.211(16) . . ?
P Pd Cl2 95.895(15) . . ?
Cl1 Pd Cl2 174.025(17) . . ?
P Pd Cl2 178.663(17) . 2_665 ?
Cl1 Pd Cl2 90.924(15) . 2_665 ?
Cl2 Pd Cl2 84.891(15) . 2_665 ?
C15 Fe C16 156.48(8) . . ?
C15 Fe C14 40.79(8) . . ?
C16 Fe C14 162.71(8) . . ?
C15 Fe C17 158.92(7) . . ?
C16 Fe C17 41.30(7) . . ?
C14 Fe C17 122.64(8) . . ?
C15 Fe C11 41.25(7) . . ?
C16 Fe C11 124.03(7) . . ?
C14 Fe C11 68.57(8) . . ?
C17 Fe C11 158.16(7) . . ?
C15 Fe C20 119.24(8) . . ?
C16 Fe C20 41.11(7) . . ?
C14 Fe C20 151.17(8) . . ?
C17 Fe C20 68.95(8) . . ?
C11 Fe C20 111.01(7) . . ?
C15 Fe C18 121.27(8) . . ?
C16 Fe C18 68.85(7) . . ?
C14 Fe C18 102.50(8) . . ?
C17 Fe C18 40.67(7) . . ?
C11 Fe C18 161.01(8) . . ?
C20 Fe C18 68.31(8) . . ?
C15 Fe C19 104.47(8) . . ?
C16 Fe C19 68.70(7) . . ?
C14 Fe C19 114.97(8) . . ?
C17 Fe C19 68.31(8) . . ?
C11 Fe C19 126.83(8) . . ?
C20 Fe C19 40.58(7) . . ?
C18 Fe C19 40.24(8) . . ?
C15 Fe C12 68.98(8) . . ?
C16 Fe C12 112.39(7) . . ?
C14 Fe C12 68.26(8) . . ?
C17 Fe C12 121.93(8) . . ?
C11 Fe C12 40.76(7) . . ?
C20 Fe C12 131.45(7) . . ?
C18 Fe C12 153.15(8) . . ?
C19 Fe C12 166.60(8) . . ?
C15 Fe C13 68.66(8) . . ?
C16 Fe C13 128.60(8) . . ?
C14 Fe C13 40.61(9) . . ?
C17 Fe C13 107.06(8) . . ?
C11 Fe C13 68.23(8) . . ?
C20 Fe C13 168.01(8) . . ?
C18 Fe C13 116.56(8) . . ?
C19 Fe C13 149.74(8) . . ?
C12 Fe C13 40.26(8) . . ?
C16 P C21 105.15(8) . . ?
C16 P C27 103.78(8) . . ?
C21 P C27 107.18(8) . . ?
C16 P Pd 119.30(6) . . ?
C21 P Pd 109.37(6) . . ?
C27 P Pd 111.29(6) . . ?
Pd Cl2 Pd 95.110(15) . 2_665 ?
N2 N1 C5 112.79(15) . . ?
N2 N1 C33 117.90(16) . . ?
C5 N1 C33 129.30(16) . . ?
N3 N2 N1 103.91(15) . . ?
N2 N3 C4 112.87(16) . . ?
N2 N3 C34 119.36(17) . . ?
C4 N3 C34 127.76(18) . . ?
N3 C4 C5 106.03(17) . . ?
N3 C4 H4 127.0 . . ?
C5 C4 H4 127.0 . . ?
N1 C5 C4 104.40(16) . . ?
N1 C5 C11 126.88(16) . . ?
C4 C5 C11 128.70(17) . . ?
C12 C11 C15 107.76(16) . . ?
C12 C11 C5 122.61(16) . . ?
C15 C11 C5 129.42(17) . . ?
C12 C11 Fe 69.87(10) . . ?
C15 C11 Fe 68.87(10) . . ?
C5 C11 Fe 130.75(12) . . ?
C13 C12 C11 108.11(17) . . ?
C13 C12 Fe 69.95(11) . . ?
C11 C12 Fe 69.37(10) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
Fe C12 H12 126.3 . . ?
C12 C13 C14 108.16(18) . . ?
C12 C13 Fe 69.79(11) . . ?
C14 C13 Fe 69.01(11) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
Fe C13 H13 126.9 . . ?
C15 C14 C13 108.63(17) . . ?
C15 C14 Fe 69.45(11) . . ?
C13 C14 Fe 70.38(11) . . ?
C15 C14 H14 125.7 . . ?
C13 C14 H14 125.7 . . ?
Fe C14 H14 126.1 . . ?
C14 C15 C11 107.34(18) . . ?
C14 C15 Fe 69.76(11) . . ?
C11 C15 Fe 69.88(10) . . ?
C14 C15 H15 126.3 . . ?
C11 C15 H15 126.3 . . ?
Fe C15 H15 125.6 . . ?
C20 C16 C17 107.35(15) . . ?
C20 C16 P 127.08(14) . . ?
C17 C16 P 125.05(13) . . ?
C20 C16 Fe 69.89(10) . . ?
C17 C16 Fe 69.43(10) . . ?
P C16 Fe 132.28(9) . . ?
C18 C17 C16 107.89(17) . . ?
C18 C17 Fe 70.11(10) . . ?
C16 C17 Fe 69.27(9) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
Fe C17 H17 126.1 . . ?
C19 C18 C17 108.40(17) . . ?
C19 C18 Fe 70.00(10) . . ?
C17 C18 Fe 69.23(10) . . ?
C19 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
Fe C18 H18 126.5 . . ?
C18 C19 C20 108.59(16) . . ?
C18 C19 Fe 69.76(11) . . ?
C20 C19 Fe 69.53(10) . . ?
C18 C19 H19 125.7 . . ?
C20 C19 H19 125.7 . . ?
Fe C19 H19 126.6 . . ?
C19 C20 C16 107.77(16) . . ?
C19 C20 Fe 69.89(11) . . ?
C16 C20 Fe 69.00(10) . . ?
C19 C20 H20 126.1 . . ?
C16 C20 H20 126.1 . . ?
Fe C20 H20 126.6 . . ?
C22 C21 C26 119.67(16) . . ?
C22 C21 P 118.77(14) . . ?
C26 C21 P 121.56(13) . . ?
C23 C22 C21 119.91(18) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.48(19) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.83(19) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.29(17) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.81(17) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C32 C27 C28 119.59(17) . . ?
C32 C27 P 121.79(15) . . ?
C28 C27 P 118.61(14) . . ?
C29 C28 C27 120.27(19) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 119.7(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 120.43(19) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.3(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 119.73(19) . . ?
C27 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35A 110.6(2) . . ?
N3 C34 C35B 112.5(5) . . ?
N3 C34 H34A 109.5 . . ?
C35A C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
C35A C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36A C35A C40A 119.9 . . ?
C36A C35A C34 119.1(3) . . ?
C40A C35A C34 121.1(3) . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C38A C37A C36A 120.1 . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C39A C38A C37A 120.4 . . ?
C39A C38A H38A 119.8 . . ?
C37A C38A H38A 119.8 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A C35A 119.5 . . ?
C39A C40A H40A 120.2 . . ?
C35A C40A H40A 120.2 . . ?
C36B C35B C40B 119.9 . . ?
C36B C35B C34 124.8(8) . . ?
C40B C35B C34 115.3(8) . . ?
C35B C36B C37B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C38B C37B C36B 120.1 . . ?
C38B C37B H37B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C39B C38B C37B 120.4 . . ?
C39B C38B H38B 119.8 . . ?
C37B C38B H38B 119.8 . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C39B C40B C35B 119.5 . . ?
C39B C40B H40B 120.2 . . ?
C35B C40B H40B 120.2 . . ?
F1 B F4 109.6(2) . . ?
F1 B F3 110.1(3) . . ?
F4 B F3 108.9(2) . . ?
F1 B F2 109.5(2) . . ?
F4 B F2 109.4(2) . . ?
F3 B F2 109.36(18) . . ?

_refine_diff_density_max         0.471
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.067





#===END


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

data_mo_ks676
_database_code_depnum_ccdc_archive 'CCDC 1967598'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-02 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         ' C64 H58 Cl2 Fe2 N6 P2 Pd, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C66 H61 B2 Cl2 F8 Fe2 N7 P2 Pd'
_chemical_formula_weight         1476.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   10.6351(4)
_cell_length_b                   20.9593(7)
_cell_length_c                   14.0487(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.734(2)
_cell_angle_gamma                90
_cell_volume                     3124.87(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9720
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.00


_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_F_000             1500

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.952
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            29410
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.151
_diffrn_reflns_theta_max         26.025
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             12178
_reflns_number_gt                11369
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    0.986

_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       'Bruker Instrument Service vV6.2.4'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5091 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12178
_refine_ls_number_parameters     828
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0523
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.046
_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
Pd Pd 0.60805(2) 0.45866(2) 0.44302(2) 0.00992(6) Uani 1 1 d . . . . .
Cl1 Cl 0.47392(8) 0.51294(4) 0.33641(6) 0.01712(19) Uani 1 1 d . . . . .
Cl2 Cl 0.74196(8) 0.40494(4) 0.55031(6) 0.01619(18) Uani 1 1 d . . . . .
Fe1 Fe 0.38621(5) 0.65405(2) 0.51095(3) 0.01242(11) Uani 1 1 d . . . . .
P1 P 0.52332(8) 0.50310(4) 0.57679(6) 0.01094(18) Uani 1 1 d . . . . .
N11 N 0.4201(3) 0.65489(14) 0.2045(2) 0.0169(6) Uani 1 1 d . . . . .
N12 N 0.3487(3) 0.63374(15) 0.1303(2) 0.0227(7) Uani 1 1 d . . . . .
N13 N 0.2384(3) 0.62284(14) 0.1654(2) 0.0195(7) Uani 1 1 d . . . . .
C14 C 0.2378(3) 0.63640(16) 0.2595(3) 0.0183(8) Uani 1 1 d . . . . .
H14 H 0.1691 0.6321 0.2990 0.022 Uiso 1 1 calc R U . . .
C15 C 0.3572(3) 0.65771(15) 0.2860(2) 0.0142(7) Uani 1 1 d . . . . .
C111 C 0.4098(3) 0.68437(15) 0.3751(3) 0.0144(7) Uani 1 1 d . . . . .
C112 C 0.3471(4) 0.73225(15) 0.4273(3) 0.0172(8) Uani 1 1 d . . . . .
H112 H 0.2659 0.7495 0.4112 0.021 Uiso 1 1 calc R U . . .
C113 C 0.4283(4) 0.74917(16) 0.5075(3) 0.0211(8) Uani 1 1 d . . . . .
H113 H 0.4106 0.7798 0.5547 0.025 Uiso 1 1 calc R U . . .
C114 C 0.5395(3) 0.71293(16) 0.5052(3) 0.0193(8) Uani 1 1 d . . . . .
H114 H 0.6097 0.7153 0.5506 0.023 Uiso 1 1 calc R U . . .
C115 C 0.5300(3) 0.67228(16) 0.4241(3) 0.0160(8) Uani 1 1 d . . . . .
H115 H 0.5916 0.6427 0.4058 0.019 Uiso 1 1 calc R U . . .
C116 C 0.4057(3) 0.56571(16) 0.5717(2) 0.0136(7) Uani 1 1 d . . . . .
C117 C 0.2936(3) 0.56813(16) 0.5083(3) 0.0140(7) Uani 1 1 d . . . . .
H117 H 0.2758 0.5418 0.4540 0.017 Uiso 1 1 calc R U . . .
C118 C 0.2144(4) 0.61682(17) 0.5414(3) 0.0201(8) Uani 1 1 d . . . . .
H118 H 0.1343 0.6286 0.5130 0.024 Uiso 1 1 calc R U . . .
C119 C 0.2751(4) 0.64475(17) 0.6239(3) 0.0209(8) Uani 1 1 d . . . . .
H119 H 0.2426 0.6784 0.6603 0.025 Uiso 1 1 calc R U . . .
C120 C 0.3932(3) 0.61368(16) 0.6431(2) 0.0160(7) Uani 1 1 d . . . . .
H120 H 0.4531 0.6231 0.6942 0.019 Uiso 1 1 calc R U . . .
C121 C 0.4426(3) 0.44211(15) 0.6433(2) 0.0141(7) Uani 1 1 d . . . . .
C122 C 0.3809(3) 0.4590(2) 0.7248(2) 0.0210(7) Uani 1 1 d . . . . .
H122 H 0.3801 0.5023 0.7447 0.025 Uiso 1 1 calc R U . . .
C123 C 0.3209(4) 0.41301(19) 0.7766(3) 0.0246(9) Uani 1 1 d . . . . .
H123 H 0.2817 0.4247 0.8329 0.030 Uiso 1 1 calc R U . . .
C124 C 0.3180(4) 0.34989(18) 0.7462(3) 0.0220(8) Uani 1 1 d . . . . .
H124 H 0.2775 0.3183 0.7817 0.026 Uiso 1 1 calc R U . . .
C125 C 0.3747(4) 0.33346(18) 0.6633(3) 0.0213(8) Uani 1 1 d . . . . .
H125 H 0.3701 0.2907 0.6409 0.026 Uiso 1 1 calc R U . . .
C126 C 0.4382(3) 0.37897(16) 0.6132(3) 0.0157(7) Uani 1 1 d . . . . .
H126 H 0.4789 0.3669 0.5578 0.019 Uiso 1 1 calc R U . . .
C127 C 0.6461(3) 0.53566(16) 0.6589(2) 0.0146(7) Uani 1 1 d . . . . .
C128 C 0.6813(4) 0.5083(2) 0.7467(3) 0.0248(9) Uani 1 1 d . . . . .
H128 H 0.6416 0.4703 0.7659 0.030 Uiso 1 1 calc R U . . .
C129 C 0.7741(4) 0.5365(3) 0.8063(3) 0.0374(11) Uani 1 1 d . . . . .
H129 H 0.7983 0.5172 0.8659 0.045 Uiso 1 1 calc R U . . .
C130 C 0.8318(4) 0.5921(2) 0.7802(4) 0.0386(12) Uani 1 1 d . . . . .
H130 H 0.8923 0.6124 0.8229 0.046 Uiso 1 1 calc R U . . .
C131 C 0.8008(4) 0.61808(19) 0.6914(4) 0.0372(11) Uani 1 1 d . . . . .
H131 H 0.8424 0.6556 0.6721 0.045 Uiso 1 1 calc R U . . .
C132 C 0.7097(4) 0.59000(17) 0.6305(3) 0.0250(9) Uani 1 1 d . . . . .
H132 H 0.6902 0.6077 0.5690 0.030 Uiso 1 1 calc R U . . .
C133 C 0.5504(4) 0.6734(2) 0.1908(3) 0.0322(11) Uani 1 1 d . . . . .
H13A H 0.6080 0.6426 0.2229 0.048 Uiso 1 1 calc R U . . .
H13B H 0.5665 0.7160 0.2179 0.048 Uiso 1 1 calc R U . . .
H13C H 0.5639 0.6741 0.1225 0.048 Uiso 1 1 calc R U . . .
C134 C 0.1337(4) 0.59929(19) 0.1017(3) 0.0273(9) Uani 1 1 d . . . . .
H13D H 0.1306 0.6241 0.0416 0.033 Uiso 1 1 calc R U . . .
H13E H 0.0536 0.6067 0.1322 0.033 Uiso 1 1 calc R U . . .
C135 C 0.1440(4) 0.52909(19) 0.0783(3) 0.0241(9) Uani 1 1 d . . . . .
C136 C 0.2419(5) 0.4901(2) 0.1136(3) 0.0335(11) Uani 1 1 d . . . . .
H136 H 0.3083 0.5068 0.1547 0.040 Uiso 1 1 calc R U . . .
C137 C 0.2409(6) 0.4259(2) 0.0874(4) 0.0445(13) Uani 1 1 d . . . . .
H137 H 0.3071 0.3988 0.1115 0.053 Uiso 1 1 calc R U . . .
C138 C 0.1469(6) 0.4015(2) 0.0280(4) 0.0527(15) Uani 1 1 d . . . . .
H138 H 0.1475 0.3576 0.0110 0.063 Uiso 1 1 calc R U . . .
C139 C 0.0511(6) 0.4404(2) -0.0074(4) 0.0582(16) Uani 1 1 d . . . . .
H139 H -0.0140 0.4233 -0.0495 0.070 Uiso 1 1 calc R U . . .
C140 C 0.0487(5) 0.5037(2) 0.0175(4) 0.0407(12) Uani 1 1 d . . . . .
H140 H -0.0183 0.5302 -0.0069 0.049 Uiso 1 1 calc R U . . .
Fe2 Fe 1.00826(5) 0.38299(2) 0.36074(4) 0.01289(11) Uani 1 1 d . . . . .
P2 P 0.68169(8) 0.40493(4) 0.31223(6) 0.01072(18) Uani 1 1 d . . . . .
N21 N 1.0318(3) 0.43215(14) 0.6600(2) 0.0169(7) Uani 1 1 d . . . . .
N22 N 1.0075(3) 0.40006(15) 0.7372(2) 0.0232(7) Uani 1 1 d . . . . .
N23 N 1.0079(3) 0.34007(14) 0.7093(2) 0.0203(7) Uani 1 1 d . . . . .
C24 C 1.0316(3) 0.33357(18) 0.6167(3) 0.0200(8) Uani 1 1 d . . . . .
H24 H 1.0368 0.2949 0.5819 0.024 Uiso 1 1 calc R U . . .
C25 C 1.0467(3) 0.39434(16) 0.5830(3) 0.0160(7) Uani 1 1 d . . . . .
C211 C 1.0747(3) 0.41875(16) 0.4893(3) 0.0145(7) Uani 1 1 d . . . . .
C212 C 1.1766(3) 0.39763(17) 0.4359(3) 0.0175(8) Uani 1 1 d . . . . .
H212 H 1.2366 0.3657 0.4547 0.021 Uiso 1 1 calc R U . . .
C213 C 1.1717(3) 0.43322(18) 0.3491(3) 0.0207(8) Uani 1 1 d . . . . .
H213 H 1.2282 0.4292 0.2998 0.025 Uiso 1 1 calc R U . . .
C214 C 1.0681(3) 0.47561(15) 0.3494(3) 0.0180(8) Uani 1 1 d . . . . .
H214 H 1.0435 0.5049 0.3000 0.022 Uiso 1 1 calc R U . . .
C215 C 1.0073(3) 0.46740(16) 0.4350(2) 0.0164(7) Uani 1 1 d . . . . .
H215 H 0.9351 0.4899 0.4533 0.020 Uiso 1 1 calc R U . . .
C216 C 0.8284(3) 0.36131(15) 0.3141(2) 0.0131(7) Uani 1 1 d . . . . .
C217 C 0.8755(3) 0.31509(16) 0.3826(3) 0.0156(8) Uani 1 1 d . . . . .
H217 H 0.8404 0.3057 0.4415 0.019 Uiso 1 1 calc R U . . .
C218 C 0.9837(4) 0.28565(18) 0.3475(3) 0.0211(9) Uani 1 1 d . . . . .
H218 H 1.0335 0.2533 0.3787 0.025 Uiso 1 1 calc R U . . .
C219 C 1.0039(4) 0.31311(18) 0.2576(3) 0.0215(9) Uani 1 1 d . . . . .
H219 H 1.0698 0.3021 0.2182 0.026 Uiso 1 1 calc R U . . .
C220 C 0.9097(3) 0.35966(17) 0.2364(3) 0.0175(8) Uani 1 1 d . . . . .
H220 H 0.9017 0.3853 0.1805 0.021 Uiso 1 1 calc R U . . .
C221 C 0.5704(3) 0.34283(15) 0.2748(2) 0.0133(7) Uani 1 1 d . . . . .
C222 C 0.6054(4) 0.29219(16) 0.2180(3) 0.0201(8) Uani 1 1 d . . . . .
H222 H 0.6892 0.2898 0.1985 0.024 Uiso 1 1 calc R U . . .
C223 C 0.5187(4) 0.24522(19) 0.1895(3) 0.0266(10) Uani 1 1 d . . . . .
H223 H 0.5429 0.2114 0.1495 0.032 Uiso 1 1 calc R U . . .
C224 C 0.3974(4) 0.24749(18) 0.2191(3) 0.0251(9) Uani 1 1 d . . . . .
H224 H 0.3383 0.2153 0.1995 0.030 Uiso 1 1 calc R U . . .
C225 C 0.3623(4) 0.29637(18) 0.2769(3) 0.0227(9) Uani 1 1 d . . . . .
H225 H 0.2793 0.2975 0.2981 0.027 Uiso 1 1 calc R U . . .
C226 C 0.4477(3) 0.34436(16) 0.3046(3) 0.0167(8) Uani 1 1 d . . . . .
H226 H 0.4224 0.3783 0.3439 0.020 Uiso 1 1 calc R U . . .
C227 C 0.6945(3) 0.45624(18) 0.2099(2) 0.0155(7) Uani 1 1 d . . . . .
C228 C 0.7553(3) 0.51481(17) 0.2251(3) 0.0190(8) Uani 1 1 d . . . . .
H228 H 0.7856 0.5268 0.2877 0.023 Uiso 1 1 calc R U . . .
C229 C 0.7714(4) 0.55523(18) 0.1490(3) 0.0285(9) Uani 1 1 d . . . . .
H229 H 0.8139 0.5947 0.1593 0.034 Uiso 1 1 calc R U . . .
C230 C 0.7260(5) 0.5384(2) 0.0586(3) 0.0377(11) Uani 1 1 d . . . . .
H230 H 0.7355 0.5667 0.0068 0.045 Uiso 1 1 calc R U . . .
C231 C 0.6664(5) 0.4801(2) 0.0431(3) 0.0385(12) Uani 1 1 d . . . . .
H231 H 0.6367 0.4681 -0.0196 0.046 Uiso 1 1 calc R U . . .
C232 C 0.6500(4) 0.43942(17) 0.1189(3) 0.0260(9) Uani 1 1 d . . . . .
H232 H 0.6080 0.3998 0.1082 0.031 Uiso 1 1 calc R U . . .
C233 C 1.0406(5) 0.50197(18) 0.6651(3) 0.0317(10) Uani 1 1 d . . . . .
H23A H 0.9620 0.5208 0.6377 0.048 Uiso 1 1 calc R U . . .
H23B H 1.1111 0.5165 0.6291 0.048 Uiso 1 1 calc R U . . .
H23C H 1.0545 0.5152 0.7319 0.048 Uiso 1 1 calc R U . . .
C234 C 0.9882(4) 0.28882(19) 0.7791(3) 0.0318(10) Uani 1 1 d . . . . .
H23D H 1.0621 0.2872 0.8257 0.038 Uiso 1 1 calc R U . . .
H23E H 0.9833 0.2474 0.7451 0.038 Uiso 1 1 calc R U . . .
C235 C 0.8712(4) 0.29710(16) 0.8323(3) 0.0192(8) Uani 1 1 d . . . . .
C236 C 0.7603(4) 0.32304(18) 0.7904(3) 0.0238(9) Uani 1 1 d . . . . .
H236 H 0.7584 0.3389 0.7270 0.029 Uiso 1 1 calc R U . . .
C237 C 0.6533(4) 0.3257(2) 0.8408(3) 0.0317(10) Uani 1 1 d . . . . .
H237 H 0.5782 0.3435 0.8116 0.038 Uiso 1 1 calc R U . . .
C238 C 0.6541(4) 0.3028(2) 0.9337(4) 0.0354(11) Uani 1 1 d . . . . .
H238 H 0.5803 0.3049 0.9682 0.043 Uiso 1 1 calc R U . . .
C239 C 0.7646(5) 0.2766(2) 0.9754(3) 0.0362(11) Uani 1 1 d . . . . .
H239 H 0.7659 0.2599 1.0383 0.043 Uiso 1 1 calc R U . . .
C240 C 0.8722(4) 0.27493(19) 0.9259(3) 0.0274(9) Uani 1 1 d . . . . .
H240 H 0.9480 0.2584 0.9559 0.033 Uiso 1 1 calc R U . . .
C1S C 0.3113(7) 0.5959(3) -0.1106(4) 0.0554(15) Uani 1 1 d . . . . .
C2S C 0.4345(6) 0.5747(3) -0.0751(4) 0.0575(15) Uani 1 1 d . . . . .
H2S1 H 0.4831 0.5615 -0.1287 0.086 Uiso 1 1 calc R U . . .
H2S2 H 0.4259 0.5385 -0.0319 0.086 Uiso 1 1 calc R U . . .
H2S3 H 0.4785 0.6096 -0.0405 0.086 Uiso 1 1 calc R U . . .
N1S N 0.2152(6) 0.6126(4) -0.1398(4) 0.090(2) Uani 1 1 d . . . . .
B1 B -0.1147(5) 0.6600(2) 0.3886(4) 0.0308(11) Uani 1 1 d . . . . .
F1 F -0.1943(2) 0.69801(13) 0.3322(2) 0.0427(7) Uani 1 1 d . . . . .
F2 F -0.1749(3) 0.60744(12) 0.4203(2) 0.0509(8) Uani 1 1 d . . . . .
F3A F -0.0509(5) 0.69218(19) 0.4590(3) 0.0620(13) Uani 0.752(5) 1 d . U P . .
F4A F -0.0255(4) 0.6343(2) 0.3262(3) 0.0572(12) Uani 0.752(5) 1 d . U P . .
F3B F -0.1331(16) 0.7016(6) 0.4760(11) 0.0620(13) Uani 0.248(5) 1 d . U P . .
F4B F 0.0035(12) 0.6717(7) 0.3769(11) 0.0572(12) Uani 0.248(5) 1 d . U P . .
B2 B 0.7908(5) 0.7128(2) 0.0023(4) 0.0327(12) Uani 1 1 d . . . . .
F5 F 0.8393(3) 0.74286(12) -0.07269(19) 0.0420(7) Uani 1 1 d . . . . .
F6 F 0.6820(2) 0.67857(11) -0.02472(18) 0.0343(6) Uani 1 1 d . . . . .
F7A F 0.7844(10) 0.7455(5) 0.0789(8) 0.0552(16) Uani 0.454(9) 1 d . U P . .
F8A F 0.8747(8) 0.6810(4) 0.0646(7) 0.0463(14) Uani 0.454(9) 1 d . U P . .
F7B F 0.7491(8) 0.7649(4) 0.0632(6) 0.0552(16) Uani 0.546(9) 1 d . U P . .
F8B F 0.8874(6) 0.6637(3) 0.0227(6) 0.0463(14) Uani 0.546(9) 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd Cl2 2.2995(8) . ?
Pd Cl1 2.3010(8) . ?
Pd P1 2.3307(9) . ?
Pd P2 2.3335(9) . ?
Fe1 C120 2.037(3) . ?
Fe1 C111 2.042(4) . ?
Fe1 C116 2.043(3) . ?
Fe1 C112 2.044(3) . ?
Fe1 C113 2.045(3) . ?
Fe1 C119 2.049(4) . ?
Fe1 C114 2.051(3) . ?
Fe1 C117 2.052(3) . ?
Fe1 C115 2.053(4) . ?
Fe1 C118 2.057(4) . ?
P1 C116 1.811(4) . ?
P1 C127 1.818(4) . ?
P1 C121 1.830(3) . ?
N11 N12 1.325(4) . ?
N11 C15 1.364(5) . ?
N11 C133 1.464(5) . ?
N12 N13 1.321(4) . ?
N13 C14 1.353(5) . ?
N13 C134 1.468(5) . ?
C14 C15 1.375(5) . ?
C14 H14 0.9500 . ?
C15 C111 1.450(5) . ?
C111 C112 1.433(5) . ?
C111 C115 1.434(5) . ?
C112 C113 1.420(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.408(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.421(5) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 C120 1.433(5) . ?
C116 C117 1.442(5) . ?
C117 C118 1.420(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.416(5) . ?
C118 H118 0.9500 . ?
C119 C120 1.425(5) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C126 1.389(5) . ?
C121 C122 1.402(5) . ?
C122 C123 1.389(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.390(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.389(6) . ?
C124 H124 0.9500 . ?
C125 C126 1.387(5) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 C128 1.389(5) . ?
C127 C132 1.396(5) . ?
C128 C129 1.384(6) . ?
C128 H128 0.9500 . ?
C129 C130 1.378(7) . ?
C129 H129 0.9500 . ?
C130 C131 1.381(7) . ?
C130 H130 0.9500 . ?
C131 C132 1.382(6) . ?
C131 H131 0.9500 . ?
C132 H132 0.9500 . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C134 C135 1.513(5) . ?
C134 H13D 0.9900 . ?
C134 H13E 0.9900 . ?
C135 C140 1.388(6) . ?
C135 C136 1.390(6) . ?
C136 C137 1.393(6) . ?
C136 H136 0.9500 . ?
C137 C138 1.361(7) . ?
C137 H137 0.9500 . ?
C138 C139 1.371(8) . ?
C138 H138 0.9500 . ?
C139 C140 1.374(7) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
Fe2 C216 2.033(3) . ?
Fe2 C220 2.038(3) . ?
Fe2 C211 2.039(4) . ?
Fe2 C212 2.041(4) . ?
Fe2 C217 2.042(4) . ?
Fe2 C213 2.048(4) . ?
Fe2 C214 2.053(3) . ?
Fe2 C215 2.055(3) . ?
Fe2 C219 2.058(4) . ?
Fe2 C218 2.064(4) . ?
P2 C216 1.807(3) . ?
P2 C227 1.808(4) . ?
P2 C221 1.814(3) . ?
N21 N22 1.317(4) . ?
N21 C25 1.358(5) . ?
N21 C233 1.468(5) . ?
N22 N23 1.317(4) . ?
N23 C24 1.348(5) . ?
N23 C234 1.479(5) . ?
C24 C25 1.372(5) . ?
C24 H24 0.9500 . ?
C25 C211 1.461(5) . ?
C211 C212 1.428(5) . ?
C211 C215 1.437(5) . ?
C212 C213 1.427(5) . ?
C212 H212 0.9500 . ?
C213 C214 1.416(5) . ?
C213 H213 0.9500 . ?
C214 C215 1.414(5) . ?
C214 H214 0.9500 . ?
C215 H215 0.9500 . ?
C216 C217 1.434(5) . ?
C216 C220 1.436(5) . ?
C217 C218 1.422(5) . ?
C217 H217 0.9500 . ?
C218 C219 1.416(6) . ?
C218 H218 0.9500 . ?
C219 C220 1.417(5) . ?
C219 H219 0.9500 . ?
C220 H220 0.9500 . ?
C221 C222 1.394(5) . ?
C221 C226 1.396(5) . ?
C222 C223 1.390(5) . ?
C222 H222 0.9500 . ?
C223 C224 1.382(6) . ?
C223 H223 0.9500 . ?
C224 C225 1.374(6) . ?
C224 H224 0.9500 . ?
C225 C226 1.394(5) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C227 C232 1.380(5) . ?
C227 C228 1.398(5) . ?
C228 C229 1.383(5) . ?
C228 H228 0.9500 . ?
C229 C230 1.375(6) . ?
C229 H229 0.9500 . ?
C230 C231 1.388(6) . ?
C230 H230 0.9500 . ?
C231 C232 1.383(6) . ?
C231 H231 0.9500 . ?
C232 H232 0.9500 . ?
C233 H23A 0.9800 . ?
C233 H23B 0.9800 . ?
C233 H23C 0.9800 . ?
C234 C235 1.503(6) . ?
C234 H23D 0.9900 . ?
C234 H23E 0.9900 . ?
C235 C236 1.393(5) . ?
C235 C240 1.394(6) . ?
C236 C237 1.380(6) . ?
C236 H236 0.9500 . ?
C237 C238 1.391(6) . ?
C237 H237 0.9500 . ?
C238 C239 1.391(7) . ?
C238 H238 0.9500 . ?
C239 C240 1.378(6) . ?
C239 H239 0.9500 . ?
C240 H240 0.9500 . ?
C1S N1S 1.132(8) . ?
C1S C2S 1.442(9) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
B1 F4B 1.301(13) . ?
B1 F3A 1.344(6) . ?
B1 F2 1.363(6) . ?
B1 F1 1.375(6) . ?
B1 F4A 1.437(7) . ?
B1 F3B 1.530(16) . ?
F3A F3B 0.942(16) . ?
F3A F4B 1.392(14) . ?
F4A F4B 1.089(15) . ?
B2 F7A 1.282(11) . ?
B2 F5 1.359(6) . ?
B2 F8A 1.379(9) . ?
B2 F6 1.392(5) . ?
B2 F8B 1.468(9) . ?
B2 F7B 1.473(10) . ?
F7A F7B 0.586(12) . ?
F7A F8A 1.678(16) . ?
F8A F8B 0.711(9) . ?

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
Cl2 Pd Cl1 179.62(4) . . ?
Cl2 Pd P1 85.57(3) . . ?
Cl1 Pd P1 94.09(3) . . ?
Cl2 Pd P2 93.13(3) . . ?
Cl1 Pd P2 87.23(3) . . ?
P1 Pd P2 174.28(3) . . ?
C120 Fe1 C111 168.92(14) . . ?
C120 Fe1 C116 41.12(13) . . ?
C111 Fe1 C116 131.04(14) . . ?
C120 Fe1 C112 148.33(14) . . ?
C111 Fe1 C112 41.06(14) . . ?
C116 Fe1 C112 167.95(14) . . ?
C120 Fe1 C113 115.56(15) . . ?
C111 Fe1 C113 68.54(14) . . ?
C116 Fe1 C113 151.28(15) . . ?
C112 Fe1 C113 40.64(14) . . ?
C120 Fe1 C119 40.82(14) . . ?
C111 Fe1 C119 149.94(14) . . ?
C116 Fe1 C119 68.81(14) . . ?
C112 Fe1 C119 114.55(15) . . ?
C113 Fe1 C119 104.43(15) . . ?
C120 Fe1 C114 107.69(15) . . ?
C111 Fe1 C114 68.26(14) . . ?
C116 Fe1 C114 120.16(15) . . ?
C112 Fe1 C114 68.13(15) . . ?
C113 Fe1 C114 40.21(16) . . ?
C119 Fe1 C114 126.01(16) . . ?
C120 Fe1 C117 68.96(14) . . ?
C111 Fe1 C117 110.13(14) . . ?
C116 Fe1 C117 41.23(13) . . ?
C112 Fe1 C117 127.86(14) . . ?
C113 Fe1 C117 163.94(15) . . ?
C119 Fe1 C117 68.29(15) . . ?
C114 Fe1 C117 155.44(15) . . ?
C120 Fe1 C115 129.38(15) . . ?
C111 Fe1 C115 40.99(14) . . ?
C116 Fe1 C115 110.95(14) . . ?
C112 Fe1 C115 68.94(15) . . ?
C113 Fe1 C115 68.39(15) . . ?
C119 Fe1 C115 165.35(15) . . ?
C114 Fe1 C115 40.52(14) . . ?
C117 Fe1 C115 121.86(14) . . ?
C120 Fe1 C118 68.47(15) . . ?
C111 Fe1 C118 118.50(15) . . ?
C116 Fe1 C118 68.70(14) . . ?
C112 Fe1 C118 105.86(15) . . ?
C113 Fe1 C118 125.00(16) . . ?
C119 Fe1 C118 40.34(15) . . ?
C114 Fe1 C118 162.88(15) . . ?
C117 Fe1 C118 40.45(14) . . ?
C115 Fe1 C118 154.17(15) . . ?
C116 P1 C127 102.65(16) . . ?
C116 P1 C121 100.41(16) . . ?
C127 P1 C121 106.22(16) . . ?
C116 P1 Pd 124.04(12) . . ?
C127 P1 Pd 111.24(12) . . ?
C121 P1 Pd 110.58(11) . . ?
N12 N11 C15 112.8(3) . . ?
N12 N11 C133 118.9(3) . . ?
C15 N11 C133 128.3(3) . . ?
N13 N12 N11 104.0(3) . . ?
N12 N13 C14 112.9(3) . . ?
N12 N13 C134 119.2(3) . . ?
C14 N13 C134 127.9(3) . . ?
N13 C14 C15 105.6(3) . . ?
N13 C14 H14 127.2 . . ?
C15 C14 H14 127.2 . . ?
N11 C15 C14 104.7(3) . . ?
N11 C15 C111 123.9(3) . . ?
C14 C15 C111 131.1(3) . . ?
C112 C111 C115 107.9(3) . . ?
C112 C111 C15 123.0(3) . . ?
C115 C111 C15 128.9(3) . . ?
C112 C111 Fe1 69.5(2) . . ?
C115 C111 Fe1 69.9(2) . . ?
C15 C111 Fe1 128.5(2) . . ?
C113 C112 C111 107.5(3) . . ?
C113 C112 Fe1 69.7(2) . . ?
C111 C112 Fe1 69.42(19) . . ?
C113 C112 H112 126.2 . . ?
C111 C112 H112 126.2 . . ?
Fe1 C112 H112 126.2 . . ?
C114 C113 C112 108.4(3) . . ?
C114 C113 Fe1 70.13(19) . . ?
C112 C113 Fe1 69.65(19) . . ?
C114 C113 H113 125.8 . . ?
C112 C113 H113 125.8 . . ?
Fe1 C113 H113 126.0 . . ?
C113 C114 C115 109.0(3) . . ?
C113 C114 Fe1 69.7(2) . . ?
C115 C114 Fe1 69.8(2) . . ?
C113 C114 H114 125.5 . . ?
C115 C114 H114 125.5 . . ?
Fe1 C114 H114 126.6 . . ?
C114 C115 C111 107.1(3) . . ?
C114 C115 Fe1 69.7(2) . . ?
C111 C115 Fe1 69.1(2) . . ?
C114 C115 H115 126.5 . . ?
C111 C115 H115 126.5 . . ?
Fe1 C115 H115 126.4 . . ?
C120 C116 C117 107.3(3) . . ?
C120 C116 P1 125.2(3) . . ?
C117 C116 P1 126.3(3) . . ?
C120 C116 Fe1 69.20(19) . . ?
C117 C116 Fe1 69.69(19) . . ?
P1 C116 Fe1 136.4(2) . . ?
C118 C117 C116 107.9(3) . . ?
C118 C117 Fe1 70.0(2) . . ?
C116 C117 Fe1 69.08(19) . . ?
C118 C117 H117 126.1 . . ?
C116 C117 H117 126.1 . . ?
Fe1 C117 H117 126.5 . . ?
C119 C118 C117 108.5(3) . . ?
C119 C118 Fe1 69.5(2) . . ?
C117 C118 Fe1 69.6(2) . . ?
C119 C118 H118 125.8 . . ?
C117 C118 H118 125.8 . . ?
Fe1 C118 H118 126.7 . . ?
C118 C119 C120 108.3(3) . . ?
C118 C119 Fe1 70.1(2) . . ?
C120 C119 Fe1 69.1(2) . . ?
C118 C119 H119 125.8 . . ?
C120 C119 H119 125.8 . . ?
Fe1 C119 H119 126.5 . . ?
C119 C120 C116 108.0(3) . . ?
C119 C120 Fe1 70.0(2) . . ?
C116 C120 Fe1 69.68(19) . . ?
C119 C120 H120 126.0 . . ?
C116 C120 H120 126.0 . . ?
Fe1 C120 H120 125.9 . . ?
C126 C121 C122 118.8(3) . . ?
C126 C121 P1 121.2(3) . . ?
C122 C121 P1 120.0(3) . . ?
C123 C122 C121 120.5(4) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C122 C123 C124 120.1(4) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 H123 119.9 . . ?
C125 C124 C123 119.4(4) . . ?
C125 C124 H124 120.3 . . ?
C123 C124 H124 120.3 . . ?
C126 C125 C124 120.5(3) . . ?
C126 C125 H125 119.8 . . ?
C124 C125 H125 119.8 . . ?
C125 C126 C121 120.6(4) . . ?
C125 C126 H126 119.7 . . ?
C121 C126 H126 119.7 . . ?
C128 C127 C132 118.9(3) . . ?
C128 C127 P1 123.4(3) . . ?
C132 C127 P1 117.7(3) . . ?
C129 C128 C127 120.1(4) . . ?
C129 C128 H128 119.9 . . ?
C127 C128 H128 119.9 . . ?
C130 C129 C128 120.8(4) . . ?
C130 C129 H129 119.6 . . ?
C128 C129 H129 119.6 . . ?
C129 C130 C131 119.2(4) . . ?
C129 C130 H130 120.4 . . ?
C131 C130 H130 120.4 . . ?
C130 C131 C132 120.6(4) . . ?
C130 C131 H131 119.7 . . ?
C132 C131 H131 119.7 . . ?
C131 C132 C127 120.2(4) . . ?
C131 C132 H132 119.9 . . ?
C127 C132 H132 119.9 . . ?
N11 C133 H13A 109.5 . . ?
N11 C133 H13B 109.5 . . ?
H13A C133 H13B 109.5 . . ?
N11 C133 H13C 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
N13 C134 C135 113.3(3) . . ?
N13 C134 H13D 108.9 . . ?
C135 C134 H13D 108.9 . . ?
N13 C134 H13E 108.9 . . ?
C135 C134 H13E 108.9 . . ?
H13D C134 H13E 107.7 . . ?
C140 C135 C136 119.6(4) . . ?
C140 C135 C134 116.5(4) . . ?
C136 C135 C134 123.9(4) . . ?
C135 C136 C137 118.8(5) . . ?
C135 C136 H136 120.6 . . ?
C137 C136 H136 120.6 . . ?
C138 C137 C136 121.2(5) . . ?
C138 C137 H137 119.4 . . ?
C136 C137 H137 119.4 . . ?
C137 C138 C139 119.9(4) . . ?
C137 C138 H138 120.1 . . ?
C139 C138 H138 120.1 . . ?
C138 C139 C140 120.5(5) . . ?
C138 C139 H139 119.8 . . ?
C140 C139 H139 119.8 . . ?
C139 C140 C135 120.1(5) . . ?
C139 C140 H140 119.9 . . ?
C135 C140 H140 119.9 . . ?
C216 Fe2 C220 41.32(14) . . ?
C216 Fe2 C211 129.24(14) . . ?
C220 Fe2 C211 167.70(14) . . ?
C216 Fe2 C212 167.30(15) . . ?
C220 Fe2 C212 149.81(14) . . ?
C211 Fe2 C212 40.97(14) . . ?
C216 Fe2 C217 41.19(14) . . ?
C220 Fe2 C217 68.89(15) . . ?
C211 Fe2 C217 109.02(15) . . ?
C212 Fe2 C217 128.21(14) . . ?
C216 Fe2 C213 151.04(14) . . ?
C220 Fe2 C213 116.55(15) . . ?
C211 Fe2 C213 68.57(15) . . ?
C212 Fe2 C213 40.85(14) . . ?
C217 Fe2 C213 165.72(14) . . ?
C216 Fe2 C214 118.46(14) . . ?
C220 Fe2 C214 107.78(15) . . ?
C211 Fe2 C214 68.26(14) . . ?
C212 Fe2 C214 68.40(14) . . ?
C217 Fe2 C214 153.11(14) . . ?
C213 Fe2 C214 40.39(15) . . ?
C216 Fe2 C215 108.69(13) . . ?
C220 Fe2 C215 128.53(14) . . ?
C211 Fe2 C215 41.09(13) . . ?
C212 Fe2 C215 68.97(14) . . ?
C217 Fe2 C215 119.80(15) . . ?
C213 Fe2 C215 68.31(15) . . ?
C214 Fe2 C215 40.26(14) . . ?
C216 Fe2 C219 68.69(14) . . ?
C220 Fe2 C219 40.46(15) . . ?
C211 Fe2 C219 151.11(15) . . ?
C212 Fe2 C219 116.72(15) . . ?
C217 Fe2 C219 68.05(16) . . ?
C213 Fe2 C219 106.85(16) . . ?
C214 Fe2 C219 127.68(16) . . ?
C215 Fe2 C219 165.85(16) . . ?
C216 Fe2 C218 68.83(14) . . ?
C220 Fe2 C218 68.30(15) . . ?
C211 Fe2 C218 118.56(15) . . ?
C212 Fe2 C218 107.28(15) . . ?
C217 Fe2 C218 40.53(15) . . ?
C213 Fe2 C218 127.17(16) . . ?
C214 Fe2 C218 165.05(16) . . ?
C215 Fe2 C218 153.16(16) . . ?
C219 Fe2 C218 40.19(16) . . ?
C216 P2 C227 101.69(16) . . ?
C216 P2 C221 100.82(15) . . ?
C227 P2 C221 106.13(16) . . ?
C216 P2 Pd 124.52(12) . . ?
C227 P2 Pd 112.69(12) . . ?
C221 P2 Pd 109.16(12) . . ?
N22 N21 C25 113.4(3) . . ?
N22 N21 C233 118.9(3) . . ?
C25 N21 C233 127.6(3) . . ?
N21 N22 N23 103.7(3) . . ?
N22 N23 C24 112.9(3) . . ?
N22 N23 C234 119.5(3) . . ?
C24 N23 C234 127.6(3) . . ?
N23 C24 C25 105.8(3) . . ?
N23 C24 H24 127.1 . . ?
C25 C24 H24 127.1 . . ?
N21 C25 C24 104.2(3) . . ?
N21 C25 C211 123.7(3) . . ?
C24 C25 C211 132.2(3) . . ?
C212 C211 C215 108.1(3) . . ?
C212 C211 C25 124.8(3) . . ?
C215 C211 C25 127.1(3) . . ?
C212 C211 Fe2 69.6(2) . . ?
C215 C211 Fe2 70.05(19) . . ?
C25 C211 Fe2 126.2(2) . . ?
C213 C212 C211 107.5(3) . . ?
C213 C212 Fe2 69.8(2) . . ?
C211 C212 Fe2 69.4(2) . . ?
C213 C212 H212 126.3 . . ?
C211 C212 H212 126.3 . . ?
Fe2 C212 H212 126.1 . . ?
C214 C213 C212 108.1(3) . . ?
C214 C213 Fe2 70.0(2) . . ?
C212 C213 Fe2 69.3(2) . . ?
C214 C213 H213 126.0 . . ?
C212 C213 H213 126.0 . . ?
Fe2 C213 H213 126.3 . . ?
C215 C214 C213 109.0(3) . . ?
C215 C214 Fe2 69.94(19) . . ?
C213 C214 Fe2 69.6(2) . . ?
C215 C214 H214 125.5 . . ?
C213 C214 H214 125.5 . . ?
Fe2 C214 H214 126.5 . . ?
C214 C215 C211 107.3(3) . . ?
C214 C215 Fe2 69.79(19) . . ?
C211 C215 Fe2 68.86(19) . . ?
C214 C215 H215 126.4 . . ?
C211 C215 H215 126.4 . . ?
Fe2 C215 H215 126.6 . . ?
C217 C216 C220 107.0(3) . . ?
C217 C216 P2 128.0(3) . . ?
C220 C216 P2 124.3(3) . . ?
C217 C216 Fe2 69.75(19) . . ?
C220 C216 Fe2 69.50(19) . . ?
P2 C216 Fe2 133.23(18) . . ?
C218 C217 C216 108.4(3) . . ?
C218 C217 Fe2 70.5(2) . . ?
C216 C217 Fe2 69.06(19) . . ?
C218 C217 H217 125.8 . . ?
C216 C217 H217 125.8 . . ?
Fe2 C217 H217 126.1 . . ?
C219 C218 C217 107.9(3) . . ?
C219 C218 Fe2 69.7(2) . . ?
C217 C218 Fe2 68.9(2) . . ?
C219 C218 H218 126.1 . . ?
C217 C218 H218 126.1 . . ?
Fe2 C218 H218 126.9 . . ?
C218 C219 C220 108.7(3) . . ?
C218 C219 Fe2 70.1(2) . . ?
C220 C219 Fe2 69.0(2) . . ?
C218 C219 H219 125.6 . . ?
C220 C219 H219 125.6 . . ?
Fe2 C219 H219 126.8 . . ?
C219 C220 C216 108.0(3) . . ?
C219 C220 Fe2 70.5(2) . . ?
C216 C220 Fe2 69.17(19) . . ?
C219 C220 H220 126.0 . . ?
C216 C220 H220 126.0 . . ?
Fe2 C220 H220 125.9 . . ?
C222 C221 C226 118.6(3) . . ?
C222 C221 P2 121.2(3) . . ?
C226 C221 P2 120.1(3) . . ?
C223 C222 C221 120.5(4) . . ?
C223 C222 H222 119.8 . . ?
C221 C222 H222 119.8 . . ?
C224 C223 C222 120.3(4) . . ?
C224 C223 H223 119.9 . . ?
C222 C223 H223 119.9 . . ?
C225 C224 C223 119.9(4) . . ?
C225 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C224 C225 C226 120.4(4) . . ?
C224 C225 H225 119.8 . . ?
C226 C225 H225 119.8 . . ?
C225 C226 C221 120.3(3) . . ?
C225 C226 H226 119.8 . . ?
C221 C226 H226 119.8 . . ?
C232 C227 C228 119.6(3) . . ?
C232 C227 P2 123.1(3) . . ?
C228 C227 P2 117.3(3) . . ?
C229 C228 C227 119.9(4) . . ?
C229 C228 H228 120.0 . . ?
C227 C228 H228 120.0 . . ?
C230 C229 C228 120.2(4) . . ?
C230 C229 H229 119.9 . . ?
C228 C229 H229 119.9 . . ?
C229 C230 C231 120.0(4) . . ?
C229 C230 H230 120.0 . . ?
C231 C230 H230 120.0 . . ?
C232 C231 C230 120.1(4) . . ?
C232 C231 H231 119.9 . . ?
C230 C231 H231 119.9 . . ?
C227 C232 C231 120.2(4) . . ?
C227 C232 H232 119.9 . . ?
C231 C232 H232 119.9 . . ?
N21 C233 H23A 109.5 . . ?
N21 C233 H23B 109.5 . . ?
H23A C233 H23B 109.5 . . ?
N21 C233 H23C 109.5 . . ?
H23A C233 H23C 109.5 . . ?
H23B C233 H23C 109.5 . . ?
N23 C234 C235 113.8(3) . . ?
N23 C234 H23D 108.8 . . ?
C235 C234 H23D 108.8 . . ?
N23 C234 H23E 108.8 . . ?
C235 C234 H23E 108.8 . . ?
H23D C234 H23E 107.7 . . ?
C236 C235 C240 118.9(4) . . ?
C236 C235 C234 122.7(4) . . ?
C240 C235 C234 118.4(4) . . ?
C237 C236 C235 120.2(4) . . ?
C237 C236 H236 119.9 . . ?
C235 C236 H236 119.9 . . ?
C236 C237 C238 120.8(4) . . ?
C236 C237 H237 119.6 . . ?
C238 C237 H237 119.6 . . ?
C239 C238 C237 119.0(4) . . ?
C239 C238 H238 120.5 . . ?
C237 C238 H238 120.5 . . ?
C240 C239 C238 120.3(4) . . ?
C240 C239 H239 119.8 . . ?
C238 C239 H239 119.8 . . ?
C239 C240 C235 120.8(4) . . ?
C239 C240 H240 119.6 . . ?
C235 C240 H240 119.6 . . ?
N1S C1S C2S 178.9(6) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
F4B B1 F3A 63.5(7) . . ?
F4B B1 F2 132.2(7) . . ?
F3A B1 F2 113.0(5) . . ?
F4B B1 F1 112.4(7) . . ?
F3A B1 F1 113.3(4) . . ?
F2 B1 F1 111.8(4) . . ?
F4B B1 F4A 46.6(7) . . ?
F3A B1 F4A 108.4(5) . . ?
F2 B1 F4A 103.9(4) . . ?
F1 B1 F4A 105.8(4) . . ?
F4B B1 F3B 99.7(10) . . ?
F3A B1 F3B 37.6(6) . . ?
F2 B1 F3B 96.4(7) . . ?
F1 B1 F3B 91.4(6) . . ?
F4A B1 F3B 145.8(7) . . ?
F3B F3A B1 81.9(9) . . ?
F3B F3A F4B 135.8(11) . . ?
B1 F3A F4B 56.8(6) . . ?
F4B F4A B1 60.1(7) . . ?
F3A F3B B1 60.5(9) . . ?
F4A F4B B1 73.3(9) . . ?
F4A F4B F3A 130.5(12) . . ?
B1 F4B F3A 59.8(6) . . ?
F7A B2 F5 116.5(6) . . ?
F7A B2 F8A 78.1(8) . . ?
F5 B2 F8A 116.9(6) . . ?
F7A B2 F6 114.6(6) . . ?
F5 B2 F6 112.2(4) . . ?
F8A B2 F6 114.6(5) . . ?
F7A B2 F8B 106.6(8) . . ?
F5 B2 F8B 100.4(5) . . ?
F8A B2 F8B 28.7(4) . . ?
F6 B2 F8B 104.6(4) . . ?
F7A B2 F7B 23.3(6) . . ?
F5 B2 F7B 104.5(5) . . ?
F8A B2 F7B 101.3(7) . . ?
F6 B2 F7B 105.3(5) . . ?
F8B B2 F7B 129.7(7) . . ?
F7B F7A B2 97.0(18) . . ?
F7B F7A F8A 150(2) . . ?
B2 F7A F8A 53.5(6) . . ?
F8B F8A B2 82.6(11) . . ?
F8B F8A F7A 130.6(12) . . ?
B2 F8A F7A 48.4(5) . . ?
F7A F7B B2 59.8(16) . . ?
F8A F8B B2 68.7(10) . . ?

_refine_diff_density_max         0.601
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_pv402
_database_code_depnum_ccdc_archive 'CCDC 1967600'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H64 Au Fe N5 P, B F4, C H Cl3'
_chemical_formula_sum            'C60 H65 Au B Cl3 F4 Fe N5 P'
_chemical_formula_weight         1333.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   12.1884(6)
_cell_length_b                   12.2187(6)
_cell_length_c                   21.4381(10)
_cell_angle_alpha                95.293(2)
_cell_angle_beta                 104.820(2)
_cell_angle_gamma                105.068(2)
_cell_volume                     2937.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9346
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      27.55

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.961
_shelx_estimated_absorpt_T_min   0.481
_shelx_estimated_absorpt_T_max   0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            58837
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.239
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13503
_reflns_number_gt                13099
_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       'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+2.5560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00264(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13503
_refine_ls_number_parameters     714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0455
_refine_ls_wR_factor_gt          0.0449
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.005
_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
Au Au 0.24234(2) 0.25557(2) 0.81512(2) 0.01496(3) Uani 1 1 d . . . . .
Fe Fe 0.48223(2) 0.38272(2) 0.65845(2) 0.01644(5) Uani 1 1 d . . . . .
P P 0.39333(4) 0.19323(4) 0.51471(2) 0.02042(9) Uani 1 1 d . . . . .
N1 N 0.46733(14) 0.57444(14) 0.80321(8) 0.0229(3) Uani 1 1 d . . . . .
N2 N 0.39472(15) 0.61111(14) 0.83095(8) 0.0243(3) Uani 1 1 d . . . . .
N3 N 0.31919(13) 0.51434(13) 0.83541(7) 0.0191(3) Uani 1 1 d . . . . .
C4 C 0.33925(15) 0.41571(15) 0.81228(8) 0.0177(3) Uani 1 1 d . . . . .
C5 C 0.43776(16) 0.45756(15) 0.79007(8) 0.0186(3) Uani 1 1 d . . . . .
C11 C 0.49758(16) 0.39425(16) 0.75582(8) 0.0192(3) Uani 1 1 d . . . . .
C12 C 0.44453(17) 0.27683(16) 0.72352(9) 0.0206(3) Uani 1 1 d . . . . .
H12 H 0.368424 0.229041 0.722050 0.025 Uiso 1 1 calc R U . . .
C13 C 0.52622(18) 0.24492(17) 0.69415(9) 0.0243(4) Uani 1 1 d . . . . .
H13 H 0.513913 0.171818 0.669484 0.029 Uiso 1 1 calc R U . . .
C14 C 0.62946(17) 0.34063(18) 0.70784(9) 0.0249(4) Uani 1 1 d . . . . .
H14 H 0.697831 0.342366 0.693947 0.030 Uiso 1 1 calc R U . . .
C15 C 0.61297(16) 0.43294(17) 0.74573(9) 0.0226(4) Uani 1 1 d . . . . .
H15 H 0.668226 0.507288 0.761683 0.027 Uiso 1 1 calc R U . . .
C16 C 0.41420(16) 0.33417(16) 0.55957(8) 0.0201(3) Uani 1 1 d . . . . .
C17 C 0.51276(17) 0.43611(16) 0.57508(9) 0.0214(4) Uani 1 1 d . . . . .
H17 H 0.583362 0.444078 0.562513 0.026 Uiso 1 1 calc R U . . .
C18 C 0.48725(18) 0.52349(16) 0.61245(9) 0.0239(4) Uani 1 1 d . . . . .
H18 H 0.538032 0.599550 0.629412 0.029 Uiso 1 1 calc R U . . .
C19 C 0.37239(18) 0.47727(17) 0.62007(9) 0.0249(4) Uani 1 1 d . . . . .
H19 H 0.332992 0.517315 0.642687 0.030 Uiso 1 1 calc R U . . .
C20 C 0.32695(17) 0.36078(17) 0.58796(9) 0.0228(4) Uani 1 1 d . . . . .
H20 H 0.252080 0.309349 0.585592 0.027 Uiso 1 1 calc R U . . .
C21 C 0.33347(16) 0.21624(16) 0.43066(9) 0.0216(4) Uani 1 1 d . . . . .
C22 C 0.3466(2) 0.15061(17) 0.37786(10) 0.0283(4) Uani 1 1 d . . . . .
H22 H 0.391350 0.097533 0.385584 0.034 Uiso 1 1 calc R U . . .
C23 C 0.2949(2) 0.16216(18) 0.31399(10) 0.0330(5) Uani 1 1 d . . . . .
H23 H 0.305294 0.117592 0.278435 0.040 Uiso 1 1 calc R U . . .
C24 C 0.22845(18) 0.2380(2) 0.30187(10) 0.0331(5) Uani 1 1 d . . . . .
H24 H 0.193110 0.245504 0.258150 0.040 Uiso 1 1 calc R U . . .
C25 C 0.21377(19) 0.3025(2) 0.35361(11) 0.0357(5) Uani 1 1 d . . . . .
H25 H 0.167919 0.354588 0.345458 0.043 Uiso 1 1 calc R U . . .
C26 C 0.26572(18) 0.29202(19) 0.41772(10) 0.0287(4) Uani 1 1 d . . . . .
H26 H 0.254908 0.336894 0.453012 0.034 Uiso 1 1 calc R U . . .
C27 C 0.54652(17) 0.19959(16) 0.51700(9) 0.0223(4) Uani 1 1 d . . . . .
C28 C 0.59925(19) 0.12838(17) 0.55368(9) 0.0268(4) Uani 1 1 d . . . . .
H28 H 0.554217 0.076058 0.574421 0.032 Uiso 1 1 calc R U . . .
C29 C 0.7171(2) 0.1331(2) 0.56024(11) 0.0343(5) Uani 1 1 d . . . . .
H29 H 0.752317 0.084867 0.585753 0.041 Uiso 1 1 calc R U . . .
C30 C 0.7828(2) 0.2080(2) 0.52967(12) 0.0374(5) Uani 1 1 d . . . . .
H30 H 0.863511 0.211999 0.534734 0.045 Uiso 1 1 calc R U . . .
C31 C 0.7312(2) 0.2776(2) 0.49153(11) 0.0354(5) Uani 1 1 d . . . . .
H31 H 0.775935 0.327976 0.469779 0.043 Uiso 1 1 calc R U . . .
C32 C 0.61373(18) 0.27318(18) 0.48536(10) 0.0277(4) Uani 1 1 d . . . . .
H32 H 0.578628 0.320845 0.459260 0.033 Uiso 1 1 calc R U . . .
C33 C 0.5627(2) 0.66214(18) 0.79047(12) 0.0354(5) Uani 1 1 d . . . . .
H33A H 0.550563 0.737779 0.798526 0.053 Uiso 1 1 calc R U . . .
H33B H 0.561969 0.644735 0.744797 0.053 Uiso 1 1 calc R U . . .
H33C H 0.639331 0.662610 0.819563 0.053 Uiso 1 1 calc R U . . .
C34 C 0.22466(16) 0.52478(16) 0.86435(9) 0.0210(4) Uani 1 1 d . . . . .
H34A H 0.154048 0.457227 0.844779 0.025 Uiso 1 1 calc R U . . .
H34B H 0.201882 0.594258 0.853264 0.025 Uiso 1 1 calc R U . . .
C35 C 0.26072(17) 0.53278(15) 0.93783(9) 0.0206(3) Uani 1 1 d . . . . .
C36 C 0.37774(18) 0.57250(19) 0.97623(10) 0.0307(4) Uani 1 1 d . . . . .
H36 H 0.439824 0.591671 0.956267 0.037 Uiso 1 1 calc R U . . .
C37 C 0.4045(2) 0.5843(2) 1.04384(11) 0.0371(5) Uani 1 1 d . . . . .
H37 H 0.484975 0.611190 1.070088 0.045 Uiso 1 1 calc R U . . .
C38 C 0.3144(2) 0.5572(2) 1.07322(10) 0.0350(5) Uani 1 1 d . . . . .
H38 H 0.332831 0.567299 1.119582 0.042 Uiso 1 1 calc R U . . .
C39 C 0.1980(2) 0.5154(2) 1.03498(11) 0.0340(5) Uani 1 1 d . . . . .
H39 H 0.136104 0.495413 1.055042 0.041 Uiso 1 1 calc R U . . .
C40 C 0.17071(18) 0.50256(18) 0.96735(10) 0.0275(4) Uani 1 1 d . . . . .
H40 H 0.090341 0.473004 0.941161 0.033 Uiso 1 1 calc R U . . .
N41 N 0.15090(13) -0.00486(13) 0.78602(7) 0.0173(3) Uani 1 1 d . . . . .
C42 C 0.14758(15) 0.09498(15) 0.81774(8) 0.0158(3) Uani 1 1 d . . . . .
N43 N 0.07046(12) 0.06088(12) 0.85300(7) 0.0157(3) Uani 1 1 d . . . . .
C44 C 0.02828(16) -0.05833(15) 0.84377(9) 0.0196(3) Uani 1 1 d . . . . .
H44 H -0.025967 -0.102326 0.863397 0.024 Uiso 1 1 calc R U . . .
C45 C 0.07891(16) -0.09953(15) 0.80174(9) 0.0209(3) Uani 1 1 d . . . . .
H45 H 0.067530 -0.178115 0.785948 0.025 Uiso 1 1 calc R U . . .
C46 C 0.23122(16) -0.01520(15) 0.74800(9) 0.0208(4) Uani 1 1 d . . . . .
C47 C 0.34424(17) -0.01839(16) 0.78234(10) 0.0260(4) Uani 1 1 d . . . . .
C48 C 0.41751(19) -0.03938(19) 0.74495(13) 0.0349(5) Uani 1 1 d . . . . .
H48 H 0.494544 -0.043532 0.766272 0.050(8) Uiso 1 1 calc R . . . .
C49 C 0.3797(2) -0.0541(2) 0.67777(13) 0.0397(6) Uani 1 1 d . . . . .
H49 H 0.430468 -0.069391 0.653286 0.052(8) Uiso 1 1 calc R . . . .
C50 C 0.2687(2) -0.0470(2) 0.64528(11) 0.0366(5) Uani 1 1 d . . . . .
H50 H 0.245405 -0.054936 0.598891 0.052(8) Uiso 1 1 calc R . . . .
C51 C 0.19046(18) -0.02813(17) 0.67983(10) 0.0268(4) Uani 1 1 d . . . . .
C52 C 0.0680(2) -0.0205(2) 0.64476(10) 0.0336(5) Uani 1 1 d . . . . .
H52 H 0.015188 -0.043393 0.673119 0.040 Uiso 1 1 calc R U . . .
C53 C 0.0743(3) 0.1031(2) 0.63548(14) 0.0523(7) Uani 1 1 d . . . . .
H53A H 0.105401 0.153453 0.678285 0.078 Uiso 1 1 calc R U . . .
H53B H -0.005326 0.107193 0.613698 0.078 Uiso 1 1 calc R U . . .
H53C H 0.126986 0.128170 0.608501 0.078 Uiso 1 1 calc R U . . .
C54 C 0.0116(2) -0.1004(2) 0.57847(12) 0.0470(6) Uani 1 1 d . . . . .
H54A H 0.056863 -0.074130 0.548116 0.071 Uiso 1 1 calc R U . . .
H54B H -0.070523 -0.099306 0.560758 0.071 Uiso 1 1 calc R U . . .
H54C H 0.012470 -0.178883 0.584085 0.071 Uiso 1 1 calc R U . . .
C55 C 0.38778(18) 0.00090(18) 0.85668(11) 0.0304(4) Uani 1 1 d . . . . .
H55 H 0.323960 0.019429 0.873225 0.036 Uiso 1 1 calc R U . . .
C56 C 0.4981(3) 0.1032(3) 0.88326(15) 0.0580(8) Uani 1 1 d . . . . .
H56A H 0.563237 0.087296 0.868695 0.087 Uiso 1 1 calc R U . . .
H56B H 0.520623 0.116858 0.931216 0.087 Uiso 1 1 calc R U . . .
H56C H 0.481861 0.171442 0.867047 0.087 Uiso 1 1 calc R U . . .
C57 C 0.4077(4) -0.1064(3) 0.88240(17) 0.0780(12) Uani 1 1 d . . . . .
H57A H 0.465901 -0.130335 0.864573 0.117 Uiso 1 1 calc R U . . .
H57B H 0.332487 -0.168412 0.868902 0.117 Uiso 1 1 calc R U . . .
H57C H 0.437543 -0.089735 0.930312 0.117 Uiso 1 1 calc R U . . .
C58 C 0.03516(15) 0.13500(14) 0.89547(8) 0.0169(3) Uani 1 1 d . . . . .
C59 C -0.06450(16) 0.17079(15) 0.86837(9) 0.0194(3) Uani 1 1 d . . . . .
C60 C -0.10259(18) 0.23487(17) 0.91131(10) 0.0269(4) Uani 1 1 d . . . . .
H60 H -0.168628 0.262267 0.894648 0.035(7) Uiso 1 1 calc R . . . .
C61 C -0.04529(19) 0.25894(18) 0.97785(10) 0.0302(4) Uani 1 1 d . . . . .
H61 H -0.074188 0.300117 1.006575 0.036(7) Uiso 1 1 calc R . . . .
C62 C 0.05404(18) 0.22344(17) 1.00299(10) 0.0267(4) Uani 1 1 d . . . . .
H62 H 0.093384 0.242161 1.048664 0.031(6) Uiso 1 1 calc R . . . .
C63 C 0.09697(16) 0.16061(15) 0.96213(9) 0.0197(3) Uani 1 1 d . . . . .
C64 C -0.12846(16) 0.14310(16) 0.79545(9) 0.0220(4) Uani 1 1 d . . . . .
H64 H -0.108921 0.075249 0.776447 0.026 Uiso 1 1 calc R U . . .
C65 C -0.08498(18) 0.24389(18) 0.76156(10) 0.0287(4) Uani 1 1 d . . . . .
H65A H -0.100976 0.312270 0.780310 0.043 Uiso 1 1 calc R U . . .
H65B H -0.126756 0.224123 0.714596 0.043 Uiso 1 1 calc R U . . .
H65C H 0.000609 0.259747 0.768113 0.043 Uiso 1 1 calc R U . . .
C66 C -0.26312(17) 0.11121(19) 0.78188(11) 0.0314(4) Uani 1 1 d . . . . .
H66A H -0.289088 0.049135 0.805519 0.047 Uiso 1 1 calc R U . . .
H66B H -0.301489 0.085454 0.734785 0.047 Uiso 1 1 calc R U . . .
H66C H -0.285194 0.178570 0.796626 0.047 Uiso 1 1 calc R U . . .
C67 C 0.20903(16) 0.12673(17) 0.98982(9) 0.0233(4) Uani 1 1 d . . . . .
H67 H 0.214023 0.067616 0.955993 0.028 Uiso 1 1 calc R U . . .
C68 C 0.31840(19) 0.2316(2) 1.00316(12) 0.0367(5) Uani 1 1 d . . . . .
H68A H 0.320514 0.260926 0.962316 0.055 Uiso 1 1 calc R U . . .
H68B H 0.390440 0.209210 1.020455 0.055 Uiso 1 1 calc R U . . .
H68C H 0.314176 0.291750 1.035254 0.055 Uiso 1 1 calc R U . . .
C69 C 0.20815(19) 0.0743(2) 1.05205(11) 0.0336(5) Uani 1 1 d . . . . .
H69A H 0.206855 0.132010 1.086592 0.050 Uiso 1 1 calc R U . . .
H69B H 0.279574 0.049685 1.066533 0.050 Uiso 1 1 calc R U . . .
H69C H 0.137466 0.007873 1.042814 0.050 Uiso 1 1 calc R U . . .
B B -0.0642(2) 0.6064(2) 0.82502(12) 0.0302(5) Uani 1 1 d . . . . .
F1 F -0.14739(11) 0.65990(12) 0.83560(6) 0.0349(3) Uani 1 1 d . . . . .
F2 F -0.08217(15) 0.50174(12) 0.84425(8) 0.0480(4) Uani 1 1 d . . . . .
F3 F -0.0612(2) 0.6075(2) 0.76264(9) 0.0485(6) Uani 0.769(3) 1 d . . P . .
F3D F -0.1202(6) 0.5377(6) 0.7494(3) 0.0310(13) Uani 0.231(3) 1 d . . P . .
F4 F 0.04673(15) 0.67689(15) 0.86723(10) 0.0412(5) Uani 0.769(3) 1 d . . P . .
F4D F 0.0426(5) 0.6586(5) 0.8198(4) 0.0412(5) Uani 0.231(3) 1 d . . P . .
C1S C 0.0619(2) 0.5464(2) 0.66453(11) 0.0351(5) Uani 1 1 d . . . . .
H1S H 0.003987 0.552017 0.689487 0.042 Uiso 1 1 calc R U . . .
Cl1S Cl 0.10242(6) 0.42036(6) 0.67595(4) 0.05135(16) Uani 1 1 d . . . . .
Cl2S Cl 0.18760(7) 0.66744(6) 0.69427(4) 0.05764(18) Uani 1 1 d . . . . .
Cl3S Cl -0.00556(8) 0.54349(8) 0.58135(3) 0.0632(2) Uani 1 1 d . . . . .


_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
Au C42 2.0157(17) . ?
Au C4 2.0210(18) . ?
Fe C20 2.0337(19) . ?
Fe C11 2.0358(17) . ?
Fe C16 2.0360(18) . ?
Fe C15 2.0424(18) . ?
Fe C12 2.0452(18) . ?
Fe C17 2.0463(18) . ?
Fe C13 2.0508(18) . ?
Fe C14 2.0529(19) . ?
Fe C19 2.0542(18) . ?
Fe C18 2.0551(18) . ?
P C16 1.8158(19) . ?
P C27 1.836(2) . ?
P C21 1.8400(18) . ?
N1 N2 1.328(2) . ?
N1 C5 1.362(2) . ?
N1 C33 1.464(2) . ?
N2 N3 1.325(2) . ?
N3 C4 1.365(2) . ?
N3 C34 1.468(2) . ?
C4 C5 1.396(2) . ?
C5 C11 1.460(2) . ?
C11 C12 1.436(3) . ?
C11 C15 1.441(2) . ?
C12 C13 1.420(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.421(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.416(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.431(3) . ?
C16 C20 1.443(3) . ?
C17 C18 1.421(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.424(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.422(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 C26 1.394(3) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.395(3) . ?
C27 C32 1.398(3) . ?
C28 C29 1.392(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.510(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.383(3) . ?
C35 C40 1.389(3) . ?
C36 C37 1.387(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
N41 C42 1.356(2) . ?
N41 C45 1.385(2) . ?
N41 C46 1.446(2) . ?
C42 N43 1.359(2) . ?
N43 C44 1.389(2) . ?
N43 C58 1.444(2) . ?
C44 C45 1.345(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.397(3) . ?
C46 C47 1.398(3) . ?
C47 C48 1.397(3) . ?
C47 C55 1.520(3) . ?
C48 C49 1.374(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.399(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.521(3) . ?
C52 C53 1.526(4) . ?
C52 C54 1.530(3) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.516(3) . ?
C55 C57 1.521(3) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.397(2) . ?
C58 C59 1.402(2) . ?
C59 C60 1.397(3) . ?
C59 C64 1.519(3) . ?
C60 C61 1.384(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.388(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.396(3) . ?
C62 H62 0.9500 . ?
C63 C67 1.521(3) . ?
C64 C66 1.527(3) . ?
C64 C65 1.532(3) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.533(3) . ?
C67 C69 1.533(3) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
B F4D 1.331(7) . ?
B F3 1.349(3) . ?
B F2 1.360(3) . ?
B F1 1.393(3) . ?
B F4 1.419(3) . ?
B F3D 1.638(6) . ?
F3 F3D 0.926(6) . ?
F3 F4D 1.465(7) . ?
F4 F4D 1.007(7) . ?
C1S Cl1S 1.754(2) . ?
C1S Cl3S 1.755(2) . ?
C1S Cl2S 1.758(3) . ?
C1S H1S 1.0000 . ?

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
C42 Au C4 179.18(7) . . ?
C20 Fe C11 123.91(7) . . ?
C20 Fe C16 41.52(7) . . ?
C11 Fe C16 160.96(8) . . ?
C20 Fe C15 161.61(8) . . ?
C11 Fe C15 41.39(7) . . ?
C16 Fe C15 155.71(7) . . ?
C20 Fe C12 106.89(8) . . ?
C11 Fe C12 41.19(7) . . ?
C16 Fe C12 123.33(8) . . ?
C15 Fe C12 69.12(8) . . ?
C20 Fe C17 68.96(8) . . ?
C11 Fe C17 156.84(8) . . ?
C16 Fe C17 41.03(7) . . ?
C15 Fe C17 120.82(8) . . ?
C12 Fe C17 160.51(7) . . ?
C20 Fe C13 121.02(8) . . ?
C11 Fe C13 68.73(7) . . ?
C16 Fe C13 106.46(8) . . ?
C15 Fe C13 68.37(8) . . ?
C12 Fe C13 40.57(7) . . ?
C17 Fe C13 124.00(7) . . ?
C20 Fe C14 156.40(8) . . ?
C11 Fe C14 68.83(7) . . ?
C16 Fe C14 120.26(8) . . ?
C15 Fe C14 40.45(8) . . ?
C12 Fe C14 68.53(8) . . ?
C17 Fe C14 107.22(8) . . ?
C13 Fe C14 40.52(8) . . ?
C20 Fe C19 40.70(8) . . ?
C11 Fe C19 107.67(8) . . ?
C16 Fe C19 69.11(7) . . ?
C15 Fe C19 124.98(8) . . ?
C12 Fe C19 121.66(8) . . ?
C17 Fe C19 68.40(8) . . ?
C13 Fe C19 156.87(8) . . ?
C14 Fe C19 161.42(9) . . ?
C20 Fe C18 68.60(8) . . ?
C11 Fe C18 121.63(8) . . ?
C16 Fe C18 68.91(7) . . ?
C15 Fe C18 107.79(8) . . ?
C12 Fe C18 157.38(8) . . ?
C17 Fe C18 40.55(7) . . ?
C13 Fe C18 160.89(8) . . ?
C14 Fe C18 124.54(8) . . ?
C19 Fe C18 40.56(8) . . ?
C16 P C27 101.46(9) . . ?
C16 P C21 99.79(8) . . ?
C27 P C21 101.42(8) . . ?
N2 N1 C5 112.56(15) . . ?
N2 N1 C33 117.11(16) . . ?
C5 N1 C33 130.32(16) . . ?
N3 N2 N1 103.13(14) . . ?
N2 N3 C4 115.31(15) . . ?
N2 N3 C34 117.11(15) . . ?
C4 N3 C34 127.58(15) . . ?
N3 C4 C5 102.41(15) . . ?
N3 C4 Au 124.37(13) . . ?
C5 C4 Au 133.21(13) . . ?
N1 C5 C4 106.57(15) . . ?
N1 C5 C11 124.10(16) . . ?
C4 C5 C11 129.24(16) . . ?
C12 C11 C15 107.40(16) . . ?
C12 C11 C5 123.27(16) . . ?
C15 C11 C5 129.30(17) . . ?
C12 C11 Fe 69.75(10) . . ?
C15 C11 Fe 69.55(10) . . ?
C5 C11 Fe 124.66(13) . . ?
C13 C12 C11 107.75(17) . . ?
C13 C12 Fe 69.92(10) . . ?
C11 C12 Fe 69.05(10) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
Fe C12 H12 126.5 . . ?
C12 C13 C14 108.59(17) . . ?
C12 C13 Fe 69.50(10) . . ?
C14 C13 Fe 69.82(11) . . ?
C12 C13 H13 125.7 . . ?
C14 C13 H13 125.7 . . ?
Fe C13 H13 126.6 . . ?
C15 C14 C13 108.31(17) . . ?
C15 C14 Fe 69.38(10) . . ?
C13 C14 Fe 69.66(11) . . ?
C15 C14 H14 125.8 . . ?
C13 C14 H14 125.8 . . ?
Fe C14 H14 126.7 . . ?
C14 C15 C11 107.95(17) . . ?
C14 C15 Fe 70.17(11) . . ?
C11 C15 Fe 69.06(10) . . ?
C14 C15 H15 126.0 . . ?
C11 C15 H15 126.0 . . ?
Fe C15 H15 126.3 . . ?
C17 C16 C20 107.01(16) . . ?
C17 C16 P 130.00(14) . . ?
C20 C16 P 122.98(14) . . ?
C17 C16 Fe 69.87(10) . . ?
C20 C16 Fe 69.15(10) . . ?
P C16 Fe 125.17(9) . . ?
C18 C17 C16 108.51(17) . . ?
C18 C17 Fe 70.05(10) . . ?
C16 C17 Fe 69.10(10) . . ?
C18 C17 H17 125.7 . . ?
C16 C17 H17 125.7 . . ?
Fe C17 H17 126.7 . . ?
C17 C18 C19 108.18(17) . . ?
C17 C18 Fe 69.39(10) . . ?
C19 C18 Fe 69.69(11) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
Fe C18 H18 126.6 . . ?
C20 C19 C18 108.11(17) . . ?
C20 C19 Fe 68.87(10) . . ?
C18 C19 Fe 69.75(11) . . ?
C20 C19 H19 125.9 . . ?
C18 C19 H19 125.9 . . ?
Fe C19 H19 127.0 . . ?
C19 C20 C16 108.18(17) . . ?
C19 C20 Fe 70.43(11) . . ?
C16 C20 Fe 69.33(10) . . ?
C19 C20 H20 125.9 . . ?
C16 C20 H20 125.9 . . ?
Fe C20 H20 125.9 . . ?
C22 C21 C26 118.37(18) . . ?
C22 C21 P 120.25(15) . . ?
C26 C21 P 121.16(15) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.55(19) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 C32 118.38(18) . . ?
C28 C27 P 117.80(15) . . ?
C32 C27 P 123.80(15) . . ?
C29 C28 C27 120.8(2) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.7(2) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C27 120.94(19) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 113.06(15) . . ?
N3 C34 H34A 109.0 . . ?
C35 C34 H34A 109.0 . . ?
N3 C34 H34B 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 C40 119.57(18) . . ?
C36 C35 C34 122.89(17) . . ?
C40 C35 C34 117.49(17) . . ?
C35 C36 C37 120.0(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.2(2) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 119.8(2) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.2(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C35 120.1(2) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C42 N41 C45 111.55(14) . . ?
C42 N41 C46 125.49(15) . . ?
C45 N41 C46 122.37(15) . . ?
N41 C42 N43 104.13(14) . . ?
N41 C42 Au 126.99(12) . . ?
N43 C42 Au 128.82(12) . . ?
C42 N43 C44 110.94(14) . . ?
C42 N43 C58 126.38(14) . . ?
C44 N43 C58 122.68(14) . . ?
C45 C44 N43 106.90(15) . . ?
C45 C44 H44 126.6 . . ?
N43 C44 H44 126.6 . . ?
C44 C45 N41 106.47(16) . . ?
C44 C45 H45 126.8 . . ?
N41 C45 H45 126.8 . . ?
C51 C46 C47 123.86(17) . . ?
C51 C46 N41 119.07(17) . . ?
C47 C46 N41 116.96(17) . . ?
C48 C47 C46 116.8(2) . . ?
C48 C47 C55 120.67(19) . . ?
C46 C47 C55 122.57(17) . . ?
C49 C48 C47 120.9(2) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 121.00(19) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C49 C50 C51 120.9(2) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C46 C51 C50 116.6(2) . . ?
C46 C51 C52 121.94(17) . . ?
C50 C51 C52 121.5(2) . . ?
C51 C52 C53 110.29(19) . . ?
C51 C52 C54 113.0(2) . . ?
C53 C52 C54 109.6(2) . . ?
C51 C52 H52 107.9 . . ?
C53 C52 H52 107.9 . . ?
C54 C52 H52 107.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C47 111.4(2) . . ?
C56 C55 C57 111.3(2) . . ?
C47 C55 C57 112.2(2) . . ?
C56 C55 H55 107.2 . . ?
C47 C55 H55 107.2 . . ?
C57 C55 H55 107.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 123.46(16) . . ?
C63 C58 N43 118.22(15) . . ?
C59 C58 N43 118.16(15) . . ?
C60 C59 C58 117.15(17) . . ?
C60 C59 C64 120.75(16) . . ?
C58 C59 C64 122.11(16) . . ?
C61 C60 C59 120.78(18) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C60 C61 C62 120.59(18) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C61 C62 C63 120.96(18) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C62 C63 C58 117.01(17) . . ?
C62 C63 C67 120.45(17) . . ?
C58 C63 C67 122.49(16) . . ?
C59 C64 C66 111.84(16) . . ?
C59 C64 C65 110.73(15) . . ?
C66 C64 C65 110.45(16) . . ?
C59 C64 H64 107.9 . . ?
C66 C64 H64 107.9 . . ?
C65 C64 H64 107.9 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 C68 109.72(16) . . ?
C63 C67 C69 112.43(16) . . ?
C68 C67 C69 110.48(17) . . ?
C63 C67 H67 108.0 . . ?
C68 C67 H67 108.0 . . ?
C69 C67 H67 108.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
F4D B F3 66.3(3) . . ?
F4D B F2 118.3(3) . . ?
F3 B F2 115.9(2) . . ?
F4D B F1 126.1(3) . . ?
F3 B F1 108.75(19) . . ?
F2 B F1 111.65(18) . . ?
F4D B F4 42.8(3) . . ?
F3 B F4 108.3(2) . . ?
F2 B F4 106.35(19) . . ?
F1 B F4 105.3(2) . . ?
F4D B F3D 96.2(4) . . ?
F3 B F3D 34.4(2) . . ?
F2 B F3D 87.4(3) . . ?
F1 B F3D 105.1(3) . . ?
F4 B F3D 138.7(3) . . ?
F3D F3 B 90.2(4) . . ?
F3D F3 F4D 135.3(5) . . ?
B F3 F4D 56.3(3) . . ?
F3 F3D B 55.4(3) . . ?
F4D F4 B 63.9(4) . . ?
F4 F4D B 73.3(5) . . ?
F4 F4D F3 129.6(6) . . ?
B F4D F3 57.4(3) . . ?
Cl1S C1S Cl3S 110.71(13) . . ?
Cl1S C1S Cl2S 110.10(13) . . ?
Cl3S C1S Cl2S 109.68(13) . . ?
Cl1S C1S H1S 108.8 . . ?
Cl3S C1S H1S 108.8 . . ?
Cl2S C1S H1S 108.8 . . ?

_refine_diff_density_max         1.471
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_pv403_sq
_database_code_depnum_ccdc_archive 'CCDC 1967601'
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C118 H128 Au2 Cl2 Fe2 N10 P2 Pd, 2(B F4), 2(C H2 Cl2)'
_chemical_formula_sum            'C120 H132 Au2 B2 Cl6 F8 Fe2 N10 P2 Pd'
_chemical_formula_weight         2774.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   11.8756(6)
_cell_length_b                   13.1567(6)
_cell_length_c                   20.6753(10)
_cell_angle_alpha                105.834(2)
_cell_angle_beta                 99.915(2)
_cell_angle_gamma                101.336(2)
_cell_volume                     2958.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9580
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.53

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.086
_shelx_estimated_absorpt_T_min   0.622
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            56648
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.116
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13625
_reflns_number_gt                12222
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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      'Bruker Instrument Service vV6.2.10'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+10.9650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13625
_refine_ls_number_parameters     673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Au Au 0.33021(2) 0.75046(2) 0.17213(2) 0.01861(4) Uani 1 1 d . . . . .
Pd Pd 0.500000 0.500000 0.500000 0.01836(8) Uani 1 2 d S . P . .
Cl Cl 0.44369(8) 0.31292(7) 0.45112(5) 0.02939(19) Uani 1 1 d . . . . .
Fe Fe 0.24925(4) 0.56868(4) 0.34904(2) 0.01907(10) Uani 1 1 d . . . . .
P P 0.30345(8) 0.50879(7) 0.50335(4) 0.01942(17) Uani 1 1 d . . . . .
N1 N 0.0434(2) 0.4985(2) 0.16297(15) 0.0212(6) Uani 1 1 d . . . . .
N2 N -0.0064(3) 0.5331(2) 0.11300(16) 0.0241(6) Uani 1 1 d . . . . .
N3 N 0.0799(2) 0.6135(2) 0.11227(15) 0.0204(6) Uani 1 1 d . . . . .
C4 C 0.1832(3) 0.6323(3) 0.15927(17) 0.0181(6) Uani 1 1 d . . . . .
C5 C 0.1586(3) 0.5551(3) 0.19236(17) 0.0172(6) Uani 1 1 d . . . . .
C11 C 0.2391(3) 0.5324(3) 0.24526(17) 0.0196(7) Uani 1 1 d . . . . .
C12 C 0.3500(3) 0.6082(3) 0.28527(18) 0.0232(7) Uani 1 1 d . . . . .
H12 H 0.379093 0.679547 0.283182 0.028 Uiso 1 1 calc R U . . .
C13 C 0.4081(3) 0.5576(3) 0.32824(19) 0.0265(8) Uani 1 1 d . . . . .
H13 H 0.482999 0.589234 0.360211 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3355(3) 0.4516(3) 0.31535(18) 0.0242(7) Uani 1 1 d . . . . .
H14 H 0.353687 0.399981 0.337135 0.029 Uiso 1 1 calc R U . . .
C15 C 0.2313(3) 0.4353(3) 0.26475(17) 0.0214(7) Uani 1 1 d . . . . .
H15 H 0.167543 0.371324 0.246854 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2373(3) 0.5760(3) 0.44704(18) 0.0232(7) Uani 1 1 d . . . . .
C17 C 0.1214(3) 0.5409(3) 0.40157(18) 0.0258(8) Uani 1 1 d . . . . .
H17 H 0.064592 0.473957 0.392986 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1066(4) 0.6239(3) 0.3717(2) 0.0297(8) Uani 1 1 d . . . . .
H18 H 0.038363 0.621754 0.339213 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2106(4) 0.7105(3) 0.39862(19) 0.0309(9) Uani 1 1 d . . . . .
H19 H 0.223757 0.776692 0.387619 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2919(4) 0.6818(3) 0.44472(19) 0.0283(8) Uani 1 1 d . . . . .
H20 H 0.369005 0.725168 0.469729 0.034 Uiso 1 1 calc R U . . .
C21 C 0.2891(3) 0.5853(3) 0.58829(18) 0.0214(7) Uani 1 1 d . . . . .
C22 C 0.3649(3) 0.5853(4) 0.6473(2) 0.0330(9) Uani 1 1 d . . . . .
H22 H 0.428323 0.551678 0.643061 0.040 Uiso 1 1 calc R U . . .
C23 C 0.3490(4) 0.6339(4) 0.7125(2) 0.0391(10) Uani 1 1 d . . . . .
H23 H 0.400532 0.632525 0.752643 0.047 Uiso 1 1 calc R U . . .
C24 C 0.2580(4) 0.6844(3) 0.7187(2) 0.0333(9) Uani 1 1 d . . . . .
H24 H 0.247353 0.718319 0.763238 0.040 Uiso 1 1 calc R U . . .
C25 C 0.1826(4) 0.6857(3) 0.6603(2) 0.0323(9) Uani 1 1 d . . . . .
H25 H 0.120399 0.720884 0.664894 0.039 Uiso 1 1 calc R U . . .
C26 C 0.1972(3) 0.6360(3) 0.59522(19) 0.0274(8) Uani 1 1 d . . . . .
H26 H 0.144448 0.636320 0.555167 0.033 Uiso 1 1 calc R U . . .
C27 C 0.1910(3) 0.3809(3) 0.48254(18) 0.0223(7) Uani 1 1 d . . . . .
C28 C 0.1601(3) 0.3051(3) 0.4162(2) 0.0297(8) Uani 1 1 d . . . . .
H28 H 0.198399 0.320084 0.381891 0.036 Uiso 1 1 calc R U . . .
C29 C 0.0740(4) 0.2081(3) 0.3999(2) 0.0353(9) Uani 1 1 d . . . . .
H29 H 0.052485 0.157789 0.354346 0.042 Uiso 1 1 calc R U . . .
C30 C 0.0190(3) 0.1843(3) 0.4500(2) 0.0370(10) Uani 1 1 d . . . . .
H30 H -0.038756 0.117103 0.439061 0.044 Uiso 1 1 calc R U . . .
C31 C 0.0487(4) 0.2586(3) 0.5155(2) 0.0401(10) Uani 1 1 d . . . . .
H31 H 0.010935 0.242578 0.549838 0.048 Uiso 1 1 calc R U . . .
C32 C 0.1334(3) 0.3566(3) 0.5319(2) 0.0292(8) Uani 1 1 d . . . . .
H32 H 0.152342 0.407658 0.577136 0.035 Uiso 1 1 calc R U . . .
C33 C -0.0291(3) 0.4098(3) 0.1791(2) 0.0341(9) Uani 1 1 d . . . . .
H33A H -0.112898 0.403224 0.160732 0.051 Uiso 1 1 calc R U . . .
H33B H -0.013159 0.425460 0.229377 0.051 Uiso 1 1 calc R U . . .
H33C H -0.009855 0.341087 0.157869 0.051 Uiso 1 1 calc R U . . .
C34 C 0.0611(3) 0.6659(3) 0.05736(19) 0.0268(8) Uani 1 1 d . . . . .
H34A H 0.063341 0.614372 0.012906 0.032 Uiso 1 1 calc R U . . .
H34B H 0.127410 0.731544 0.068714 0.032 Uiso 1 1 calc R U . . .
C35 C -0.0530(3) 0.6989(3) 0.04797(19) 0.0240(7) Uani 1 1 d . . . . .
C36 C -0.1533(4) 0.6289(4) -0.0005(2) 0.0371(10) Uani 1 1 d . . . . .
H36 H -0.151606 0.557638 -0.026255 0.045 Uiso 1 1 calc R U . . .
C37 C -0.2563(4) 0.6633(5) -0.0111(3) 0.0563(14) Uani 1 1 d . . . . .
H37 H -0.325219 0.615873 -0.044263 0.068 Uiso 1 1 calc R U . . .
C38 C -0.2578(4) 0.7679(5) 0.0272(3) 0.0532(13) Uani 1 1 d . . . . .
H38 H -0.328112 0.791542 0.019782 0.064 Uiso 1 1 calc R U . . .
C39 C -0.1599(5) 0.8365(4) 0.0749(3) 0.0454(11) Uani 1 1 d . . . . .
H39 H -0.162326 0.907424 0.100878 0.055 Uiso 1 1 calc R U . . .
C40 C -0.0569(4) 0.8030(3) 0.0856(2) 0.0349(9) Uani 1 1 d . . . . .
H40 H 0.011653 0.851311 0.118708 0.042 Uiso 1 1 calc R U . . .
N41 N 0.5862(2) 0.8847(2) 0.21929(14) 0.0193(6) Uani 1 1 d . . . . .
C42 C 0.4766(3) 0.8644(3) 0.18009(17) 0.0167(6) Uani 1 1 d . . . . .
N43 N 0.4851(2) 0.9303(2) 0.14034(14) 0.0180(6) Uani 1 1 d . . . . .
C44 C 0.6011(3) 0.9917(3) 0.15414(19) 0.0224(7) Uani 1 1 d . . . . .
H44 H 0.630262 1.043422 0.132766 0.027 Uiso 1 1 calc R U . . .
C45 C 0.6639(3) 0.9631(3) 0.20377(19) 0.0236(7) Uani 1 1 d . . . . .
H45 H 0.746178 0.991330 0.224410 0.028 Uiso 1 1 calc R U . . .
C46 C 0.6143(3) 0.8392(3) 0.27462(19) 0.0233(7) Uani 1 1 d . . . . .
C47 C 0.6529(3) 0.7431(3) 0.2602(2) 0.0282(8) Uani 1 1 d . . . . .
C48 C 0.6818(4) 0.7046(4) 0.3157(2) 0.0368(10) Uani 1 1 d . . . . .
H48 H 0.709650 0.640448 0.308595 0.044 Uiso 1 1 calc R U . . .
C49 C 0.6707(4) 0.7582(4) 0.3812(2) 0.0371(10) Uani 1 1 d . . . . .
H49 H 0.691576 0.730782 0.418348 0.045 Uiso 1 1 calc R U . . .
C50 C 0.6298(4) 0.8504(3) 0.3927(2) 0.0350(9) Uani 1 1 d . . . . .
H50 H 0.621411 0.885278 0.437655 0.042 Uiso 1 1 calc R U . . .
C51 C 0.6001(3) 0.8942(3) 0.33957(19) 0.0264(8) Uani 1 1 d . . . . .
C52 C 0.6602(4) 0.6814(4) 0.1878(2) 0.0375(10) Uani 1 1 d . . . . .
H52 H 0.658610 0.731891 0.159380 0.045 Uiso 1 1 calc R U . . .
C53 C 0.5528(5) 0.5835(5) 0.1540(3) 0.0592(15) Uani 1 1 d . . . . .
H53A H 0.553651 0.549467 0.105619 0.089 Uiso 1 1 calc R U . . .
H53B H 0.480292 0.607970 0.155655 0.089 Uiso 1 1 calc R U . . .
H53C H 0.555636 0.530130 0.178898 0.089 Uiso 1 1 calc R U . . .
C54 C 0.7730(4) 0.6426(5) 0.1868(3) 0.0543(13) Uani 1 1 d . . . . .
H54A H 0.841931 0.704711 0.211036 0.081 Uiso 1 1 calc R U . . .
H54B H 0.777264 0.611524 0.138754 0.081 Uiso 1 1 calc R U . . .
H54C H 0.772318 0.586814 0.209977 0.081 Uiso 1 1 calc R U . . .
C55 C 0.5552(4) 0.9964(3) 0.3538(2) 0.0328(9) Uani 1 1 d . . . . .
H55 H 0.530228 1.009055 0.308585 0.039 Uiso 1 1 calc R U . . .
C56 C 0.4483(5) 0.9846(5) 0.3851(3) 0.0513(12) Uani 1 1 d . . . . .
H56A H 0.383502 0.924530 0.352782 0.077 Uiso 1 1 calc R U . . .
H56B H 0.423257 1.052790 0.394065 0.077 Uiso 1 1 calc R U . . .
H56C H 0.469433 0.969049 0.428723 0.077 Uiso 1 1 calc R U . . .
C57 C 0.6543(5) 1.0955(4) 0.4003(3) 0.0680(17) Uani 1 1 d . . . . .
H57A H 0.678330 1.086563 0.445767 0.102 Uiso 1 1 calc R U . . .
H57B H 0.625972 1.161759 0.405755 0.102 Uiso 1 1 calc R U . . .
H57C H 0.722051 1.101736 0.379165 0.102 Uiso 1 1 calc R U . . .
C58 C 0.3832(3) 0.9345(3) 0.09214(18) 0.0196(7) Uani 1 1 d . . . . .
C59 C 0.3216(3) 1.0124(3) 0.1162(2) 0.0253(7) Uani 1 1 d . . . . .
C60 C 0.2194(3) 1.0108(3) 0.0700(2) 0.0331(9) Uani 1 1 d . . . . .
H60 H 0.175418 1.062324 0.084242 0.040 Uiso 1 1 calc R U . . .
C61 C 0.1814(4) 0.9361(4) 0.0042(2) 0.0355(9) Uani 1 1 d . . . . .
H61 H 0.111440 0.936155 -0.025997 0.043 Uiso 1 1 calc R U . . .
C62 C 0.2446(4) 0.8615(3) -0.0177(2) 0.0322(9) Uani 1 1 d . . . . .
H62 H 0.217954 0.811143 -0.063275 0.039 Uiso 1 1 calc R U . . .
C63 C 0.3471(3) 0.8583(3) 0.02581(18) 0.0231(7) Uani 1 1 d . . . . .
C64 C 0.3595(3) 1.0929(3) 0.1886(2) 0.0338(9) Uani 1 1 d . . . . .
H64 H 0.444467 1.098350 0.207872 0.041 Uiso 1 1 calc R U . . .
C65 C 0.2865(5) 1.0525(4) 0.2352(2) 0.0452(11) Uani 1 1 d . . . . .
H65A H 0.202645 1.045782 0.216734 0.068 Uiso 1 1 calc R U . . .
H65B H 0.312816 1.104850 0.282118 0.068 Uiso 1 1 calc R U . . .
H65C H 0.297253 0.981058 0.236430 0.068 Uiso 1 1 calc R U . . .
C66 C 0.3474(4) 1.2074(4) 0.1901(3) 0.0471(12) Uani 1 1 d . . . . .
H66A H 0.388686 1.231325 0.157621 0.071 Uiso 1 1 calc R U . . .
H66B H 0.382228 1.258604 0.237003 0.071 Uiso 1 1 calc R U . . .
H66C H 0.263483 1.205335 0.176769 0.071 Uiso 1 1 calc R U . . .
C67 C 0.4127(3) 0.7730(3) 0.00061(19) 0.0272(8) Uani 1 1 d . . . . .
H67 H 0.485531 0.787089 0.037665 0.033 Uiso 1 1 calc R U . . .
C68 C 0.3388(4) 0.6566(3) -0.0127(2) 0.0365(9) Uani 1 1 d . . . . .
H68A H 0.316910 0.650465 0.029971 0.055 Uiso 1 1 calc R U . . .
H68B H 0.385213 0.604377 -0.027322 0.055 Uiso 1 1 calc R U . . .
H68C H 0.267016 0.640525 -0.049116 0.055 Uiso 1 1 calc R U . . .
C69 C 0.4516(4) 0.7818(4) -0.0650(2) 0.0417(10) Uani 1 1 d . . . . .
H69A H 0.381689 0.767680 -0.102293 0.062 Uiso 1 1 calc R U . . .
H69B H 0.496511 0.727829 -0.078865 0.062 Uiso 1 1 calc R U . . .
H69C H 0.501565 0.855380 -0.055718 0.062 Uiso 1 1 calc R U . . .
B B -0.0388(4) 0.1421(4) 0.1972(2) 0.0266(9) Uani 1 1 d . . . . .
F1 F -0.1528(2) 0.1478(2) 0.17236(12) 0.0363(5) Uani 1 1 d . . . . .
F2 F 0.0215(2) 0.1381(3) 0.14598(15) 0.0649(9) Uani 1 1 d . . . . .
F3 F 0.0184(2) 0.2349(2) 0.25281(13) 0.0478(7) Uani 1 1 d . . . . .
F4 F -0.0459(3) 0.0515(2) 0.22017(16) 0.0578(8) Uani 1 1 d . . . . .


_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
Au C42 2.010(3) . ?
Au C4 2.021(3) . ?
Pd Cl 2.2999(9) . ?
Pd Cl 2.2999(9) 2_666 ?
Pd P 2.3715(9) . ?
Pd P 2.3716(9) 2_666 ?
Fe C12 2.028(3) . ?
Fe C13 2.030(4) . ?
Fe C16 2.033(3) . ?
Fe C20 2.034(4) . ?
Fe C11 2.043(3) . ?
Fe C14 2.046(4) . ?
Fe C17 2.046(4) . ?
Fe C18 2.047(4) . ?
Fe C19 2.049(4) . ?
Fe C15 2.054(3) . ?
P C16 1.810(4) . ?
P C27 1.823(4) . ?
P C21 1.825(3) . ?
N1 N2 1.333(4) . ?
N1 C5 1.363(4) . ?
N1 C33 1.460(4) . ?
N2 N3 1.326(4) . ?
N3 C4 1.360(4) . ?
N3 C34 1.487(4) . ?
C4 C5 1.385(5) . ?
C5 C11 1.459(4) . ?
C11 C15 1.432(5) . ?
C11 C12 1.440(5) . ?
C12 C13 1.414(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.416(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.413(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.433(5) . ?
C16 C17 1.435(5) . ?
C17 C18 1.417(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.413(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.416(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.386(5) . ?
C21 C26 1.395(5) . ?
C22 C23 1.388(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.394(5) . ?
C27 C28 1.395(5) . ?
C28 C29 1.386(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.500(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.387(5) . ?
C35 C40 1.392(6) . ?
C36 C37 1.388(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.358(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
N41 C42 1.344(4) . ?
N41 C45 1.388(4) . ?
N41 C46 1.449(4) . ?
C42 N43 1.349(4) . ?
N43 C44 1.391(4) . ?
N43 C58 1.450(4) . ?
C44 C45 1.344(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.397(5) . ?
C46 C47 1.402(5) . ?
C47 C48 1.394(5) . ?
C47 C52 1.522(6) . ?
C48 C49 1.387(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.370(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.397(5) . ?
C50 H50 0.9500 . ?
C51 C55 1.516(6) . ?
C52 C54 1.526(6) . ?
C52 C53 1.526(7) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.521(6) . ?
C55 C57 1.527(6) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.396(5) . ?
C58 C59 1.405(5) . ?
C59 C60 1.402(5) . ?
C59 C64 1.511(5) . ?
C60 C61 1.379(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.377(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.399(5) . ?
C62 H62 0.9500 . ?
C63 C67 1.518(5) . ?
C64 C65 1.532(6) . ?
C64 C66 1.533(6) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.531(5) . ?
C67 C68 1.534(5) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
B F2 1.372(5) . ?
B F3 1.383(5) . ?
B F1 1.387(5) . ?
B F4 1.391(5) . ?

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
C42 Au C4 177.19(13) . . ?
Cl Pd Cl 180.00(5) . 2_666 ?
Cl Pd P 92.39(3) . . ?
Cl Pd P 87.61(3) 2_666 . ?
Cl Pd P 87.61(3) . 2_666 ?
Cl Pd P 92.39(3) 2_666 2_666 ?
P Pd P 180.00(4) . 2_666 ?
C12 Fe C13 40.80(14) . . ?
C12 Fe C16 148.13(15) . . ?
C13 Fe C16 115.39(15) . . ?
C12 Fe C20 113.86(15) . . ?
C13 Fe C20 104.05(16) . . ?
C16 Fe C20 41.26(15) . . ?
C12 Fe C11 41.41(13) . . ?
C13 Fe C11 69.02(14) . . ?
C16 Fe C11 168.98(14) . . ?
C20 Fe C11 149.36(15) . . ?
C12 Fe C14 68.48(15) . . ?
C13 Fe C14 40.65(15) . . ?
C16 Fe C14 107.80(14) . . ?
C20 Fe C14 126.45(15) . . ?
C11 Fe C14 68.44(14) . . ?
C12 Fe C17 167.57(14) . . ?
C13 Fe C17 151.58(15) . . ?
C16 Fe C17 41.20(14) . . ?
C20 Fe C17 68.93(16) . . ?
C11 Fe C17 130.86(14) . . ?
C14 Fe C17 120.46(15) . . ?
C12 Fe C18 127.95(15) . . ?
C13 Fe C18 164.13(17) . . ?
C16 Fe C18 68.84(15) . . ?
C20 Fe C18 68.44(16) . . ?
C11 Fe C18 109.86(14) . . ?
C14 Fe C18 154.84(16) . . ?
C17 Fe C18 40.52(15) . . ?
C12 Fe C19 105.55(16) . . ?
C13 Fe C19 125.11(17) . . ?
C16 Fe C19 68.74(14) . . ?
C20 Fe C19 40.57(15) . . ?
C11 Fe C19 117.86(14) . . ?
C14 Fe C19 163.67(16) . . ?
C17 Fe C19 68.19(16) . . ?
C18 Fe C19 40.35(17) . . ?
C12 Fe C15 69.01(14) . . ?
C13 Fe C15 68.56(15) . . ?
C16 Fe C15 129.70(14) . . ?
C20 Fe C15 165.87(14) . . ?
C11 Fe C15 40.91(13) . . ?
C14 Fe C15 40.33(14) . . ?
C17 Fe C15 111.47(15) . . ?
C18 Fe C15 121.68(16) . . ?
C19 Fe C15 153.49(15) . . ?
C16 P C27 102.65(16) . . ?
C16 P C21 102.88(16) . . ?
C27 P C21 102.12(16) . . ?
C16 P Pd 115.39(12) . . ?
C27 P Pd 118.14(12) . . ?
C21 P Pd 113.63(12) . . ?
N2 N1 C5 112.5(3) . . ?
N2 N1 C33 118.0(3) . . ?
C5 N1 C33 129.5(3) . . ?
N3 N2 N1 103.2(3) . . ?
N2 N3 C4 114.6(3) . . ?
N2 N3 C34 119.0(3) . . ?
C4 N3 C34 126.1(3) . . ?
N3 C4 C5 103.6(3) . . ?
N3 C4 Au 124.2(2) . . ?
C5 C4 Au 132.2(2) . . ?
N1 C5 C4 106.2(3) . . ?
N1 C5 C11 125.7(3) . . ?
C4 C5 C11 128.1(3) . . ?
C15 C11 C12 107.3(3) . . ?
C15 C11 C5 129.7(3) . . ?
C12 C11 C5 123.0(3) . . ?
C15 C11 Fe 69.93(19) . . ?
C12 C11 Fe 68.73(19) . . ?
C5 C11 Fe 129.4(2) . . ?
C13 C12 C11 107.9(3) . . ?
C13 C12 Fe 69.7(2) . . ?
C11 C12 Fe 69.86(19) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
Fe C12 H12 126.0 . . ?
C12 C13 C14 108.2(3) . . ?
C12 C13 Fe 69.5(2) . . ?
C14 C13 Fe 70.3(2) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
Fe C13 H13 125.9 . . ?
C15 C14 C13 108.8(3) . . ?
C15 C14 Fe 70.1(2) . . ?
C13 C14 Fe 69.1(2) . . ?
C15 C14 H14 125.6 . . ?
C13 C14 H14 125.6 . . ?
Fe C14 H14 126.8 . . ?
C14 C15 C11 107.8(3) . . ?
C14 C15 Fe 69.5(2) . . ?
C11 C15 Fe 69.16(19) . . ?
C14 C15 H15 126.1 . . ?
C11 C15 H15 126.1 . . ?
Fe C15 H15 126.8 . . ?
C20 C16 C17 107.2(3) . . ?
C20 C16 P 124.2(3) . . ?
C17 C16 P 128.4(3) . . ?
C20 C16 Fe 69.4(2) . . ?
C17 C16 Fe 69.9(2) . . ?
P C16 Fe 129.42(19) . . ?
C18 C17 C16 107.9(3) . . ?
C18 C17 Fe 69.8(2) . . ?
C16 C17 Fe 68.9(2) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
Fe C17 H17 126.8 . . ?
C19 C18 C17 108.4(3) . . ?
C19 C18 Fe 69.9(2) . . ?
C17 C18 Fe 69.7(2) . . ?
C19 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
Fe C18 H18 126.2 . . ?
C18 C19 C20 108.5(3) . . ?
C18 C19 Fe 69.8(2) . . ?
C20 C19 Fe 69.2(2) . . ?
C18 C19 H19 125.8 . . ?
C20 C19 H19 125.8 . . ?
Fe C19 H19 126.9 . . ?
C19 C20 C16 108.0(3) . . ?
C19 C20 Fe 70.3(2) . . ?
C16 C20 Fe 69.3(2) . . ?
C19 C20 H20 126.0 . . ?
C16 C20 H20 126.0 . . ?
Fe C20 H20 126.0 . . ?
C22 C21 C26 119.1(3) . . ?
C22 C21 P 119.3(3) . . ?
C26 C21 P 121.3(3) . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C32 C27 C28 118.4(3) . . ?
C32 C27 P 121.2(3) . . ?
C28 C27 P 120.4(3) . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.5(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.6(4) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 114.4(3) . . ?
N3 C34 H34A 108.7 . . ?
C35 C34 H34A 108.7 . . ?
N3 C34 H34B 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 C40 119.5(4) . . ?
C36 C35 C34 120.7(4) . . ?
C40 C35 C34 119.7(3) . . ?
C35 C36 C37 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 119.5(5) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.9(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 120.3(4) . . ?
C39 C40 H40 119.8 . . ?
C35 C40 H40 119.8 . . ?
C42 N41 C45 110.1(3) . . ?
C42 N41 C46 123.8(3) . . ?
C45 N41 C46 125.7(3) . . ?
N41 C42 N43 105.8(3) . . ?
N41 C42 Au 129.0(2) . . ?
N43 C42 Au 125.0(2) . . ?
C42 N43 C44 110.5(3) . . ?
C42 N43 C58 122.2(3) . . ?
C44 N43 C58 127.2(3) . . ?
C45 C44 N43 106.2(3) . . ?
C45 C44 H44 126.9 . . ?
N43 C44 H44 126.9 . . ?
C44 C45 N41 107.4(3) . . ?
C44 C45 H45 126.3 . . ?
N41 C45 H45 126.3 . . ?
C51 C46 C47 123.9(3) . . ?
C51 C46 N41 117.4(3) . . ?
C47 C46 N41 118.8(3) . . ?
C48 C47 C46 116.4(4) . . ?
C48 C47 C52 121.1(4) . . ?
C46 C47 C52 122.5(3) . . ?
C49 C48 C47 121.3(4) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C48 120.5(4) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 121.4(4) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C46 C51 C50 116.6(4) . . ?
C46 C51 C55 123.2(3) . . ?
C50 C51 C55 120.2(4) . . ?
C47 C52 C54 113.2(4) . . ?
C47 C52 C53 110.2(4) . . ?
C54 C52 C53 109.4(4) . . ?
C47 C52 H52 108.0 . . ?
C54 C52 H52 108.0 . . ?
C53 C52 H52 108.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 C56 112.4(4) . . ?
C51 C55 C57 110.4(4) . . ?
C56 C55 C57 110.7(4) . . ?
C51 C55 H55 107.7 . . ?
C56 C55 H55 107.7 . . ?
C57 C55 H55 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 123.1(3) . . ?
C63 C58 N43 119.1(3) . . ?
C59 C58 N43 117.7(3) . . ?
C60 C59 C58 116.7(3) . . ?
C60 C59 C64 120.4(3) . . ?
C58 C59 C64 122.8(3) . . ?
C61 C60 C59 121.4(4) . . ?
C61 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C62 C61 C60 120.2(4) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 121.4(4) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 H62 119.3 . . ?
C58 C63 C62 117.2(3) . . ?
C58 C63 C67 122.8(3) . . ?
C62 C63 C67 120.0(3) . . ?
C59 C64 C65 110.4(3) . . ?
C59 C64 C66 112.5(4) . . ?
C65 C64 C66 109.0(3) . . ?
C59 C64 H64 108.3 . . ?
C65 C64 H64 108.3 . . ?
C66 C64 H64 108.3 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 C69 111.3(3) . . ?
C63 C67 C68 112.1(3) . . ?
C69 C67 C68 109.7(3) . . ?
C63 C67 H67 107.8 . . ?
C69 C67 H67 107.8 . . ?
C68 C67 H67 107.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
F2 B F3 108.7(3) . . ?
F2 B F1 109.1(3) . . ?
F3 B F1 109.1(3) . . ?
F2 B F4 113.0(4) . . ?
F3 B F4 108.5(3) . . ?
F1 B F4 108.3(3) . . ?

_refine_diff_density_max         4.430
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.114





#===END
