#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:49:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179709 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/12/7001204.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7001204
loop_
_publ_author_name
'Díez, Álvaro'
'Lalinde, Elena'
'Teresa Moreno, M.'
'Sánchez, Sergio'
_publ_section_title
;
 Platinum complexes having redox-active PPh2CCFc and/or
 CCFc as terminal or bridging ligands
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3434
_journal_page_last               3446
_journal_paper_doi               10.1039/b822171e
_journal_year                    2009
_chemical_formula_sum            'C74 H42 Cl4 F20 Fe2 P2 Pt2'
_chemical_formula_weight         2016.7
_chemical_name_common            s50
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-02-02T11:46:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.4820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5130(7)
_cell_length_b                   12.8900(3)
_cell_length_c                   25.7752(8)
_cell_measurement_reflns_used    16348
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.86
_cell_volume                     6911.3(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0136553
_diffrn_orient_matrix_UB_12      0.0640309
_diffrn_orient_matrix_UB_13      -0.0143701
_diffrn_orient_matrix_UB_21      0.0431759
_diffrn_orient_matrix_UB_22      -0.0039492
_diffrn_orient_matrix_UB_23      0.0313651
_diffrn_orient_matrix_UB_31      0.0161346
_diffrn_orient_matrix_UB_32      -0.0436237
_diffrn_orient_matrix_UB_33      -0.0239319
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13582
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    4.747
_exptl_absorpt_correction_T_max  0.436
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.175
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         13582
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0212P)²+43.9723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                11771
_reflns_number_total             13582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822171e.txt
_cod_data_source_block           complex9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7001204
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8621(3) 0.8562(4) 0.6556(2) 0.0270(13) Uani 1 1 d . . .
C2 C 0.8158(3) 0.9176(5) 0.6159(2) 0.0275(13) Uani 1 1 d . . .
C3 C 0.8239(3) 0.9617(5) 0.5704(3) 0.0350(15) Uani 1 1 d . . .
C4 C 0.8798(3) 0.9435(5) 0.5622(3) 0.0391(16) Uani 1 1 d . . .
C5 C 0.9271(3) 0.8847(5) 0.6003(3) 0.0379(16) Uani 1 1 d . . .
C6 C 0.9180(3) 0.8450(5) 0.6467(3) 0.0318(14) Uani 1 1 d . . .
C7 C 0.9070(3) 0.9081(4) 0.7725(2) 0.0261(12) Uani 1 1 d . . .
C8 C 0.8941(3) 1.0104(5) 0.7773(3) 0.0320(14) Uani 1 1 d . . .
C9 C 0.9356(3) 1.0780(5) 0.8155(3) 0.0397(16) Uani 1 1 d . . .
C10 C 0.9942(3) 1.0420(6) 0.8513(3) 0.0404(17) Uani 1 1 d . . .
C11 C 1.0105(3) 0.9405(6) 0.8476(3) 0.0411(17) Uani 1 1 d . . .
C12 C 0.9678(3) 0.8764(5) 0.8079(3) 0.0305(14) Uani 1 1 d . . .
C13 C 0.8211(3) 0.5800(5) 0.6387(2) 0.0270(13) Uani 1 1 d . . .
C14 C 0.8861(3) 0.5919(5) 0.6496(3) 0.0358(15) Uani 1 1 d . . .
H14 H 0.9098 0.643 0.6743 0.043 Uiso 1 1 calc R . .
C15 C 0.9159(3) 0.5270(6) 0.6234(3) 0.0456(18) Uani 1 1 d . . .
H15 H 0.9591 0.5361 0.6298 0.055 Uiso 1 1 calc R . .
C16 C 0.8809(4) 0.4494(6) 0.5880(3) 0.0464(18) Uani 1 1 d . . .
H16 H 0.9007 0.4062 0.5706 0.056 Uiso 1 1 calc R . .
C17 C 0.8169(3) 0.4355(5) 0.5784(3) 0.0404(16) Uani 1 1 d . . .
H17 H 0.7939 0.3821 0.5551 0.049 Uiso 1 1 calc R . .
C18 C 0.7867(3) 0.5005(5) 0.6032(3) 0.0343(14) Uani 1 1 d . . .
H18 H 0.7434 0.4912 0.5962 0.041 Uiso 1 1 calc R . .
C19 C 0.7069(3) 0.7035(4) 0.6095(3) 0.0278(13) Uani 1 1 d . . .
C20 C 0.7064(3) 0.7080(5) 0.5551(3) 0.0341(14) Uani 1 1 d . . .
H20 H 0.7434 0.6932 0.5487 0.041 Uiso 1 1 calc R . .
C21 C 0.6501(3) 0.7348(5) 0.5111(3) 0.0411(17) Uani 1 1 d . . .
H21 H 0.6493 0.7364 0.4748 0.049 Uiso 1 1 calc R . .
C22 C 0.5963(3) 0.7571(6) 0.5737(3) 0.0417(17) Uani 1 1 d . . .
H22 H 0.5596 0.7751 0.58 0.05 Uiso 1 1 calc R . .
C23 C 0.5955(3) 0.7589(6) 0.5199(3) 0.0456(18) Uani 1 1 d . . .
H23 H 0.558 0.7764 0.4898 0.055 Uiso 1 1 calc R . .
C24 C 0.6516(3) 0.7286(5) 0.6182(3) 0.0354(15) Uani 1 1 d . . .
H24 H 0.6518 0.7262 0.6543 0.043 Uiso 1 1 calc R . .
C25 C 0.8409(3) 0.8587(4) 0.8564(2) 0.0254(12) Uani 1 1 d . . .
C26 C 0.8178(3) 0.9582(5) 0.8597(3) 0.0317(14) Uani 1 1 d . . .
H26 H 0.7829 0.9844 0.8297 0.038 Uiso 1 1 calc R . .
C27 C 0.8467(3) 1.0178(5) 0.9075(3) 0.0390(16) Uani 1 1 d . . .
H27 H 0.8309 1.0837 0.9097 0.047 Uiso 1 1 calc R . .
C28 C 0.8990(3) 0.9796(5) 0.9520(3) 0.0426(17) Uani 1 1 d . . .
H28 H 0.9185 1.0198 0.984 0.051 Uiso 1 1 calc R . .
C29 C 0.9223(3) 0.8813(5) 0.9490(3) 0.0394(16) Uani 1 1 d . . .
H29 H 0.9573 0.8555 0.979 0.047 Uiso 1 1 calc R . .
C30 C 0.8936(3) 0.8214(5) 0.9012(3) 0.0341(15) Uani 1 1 d . . .
H30 H 0.9098 0.7557 0.8992 0.041 Uiso 1 1 calc R . .
C31 C 0.7194(3) 0.8230(4) 0.7657(2) 0.0269(13) Uani 1 1 d . . .
C32 C 0.7013(3) 0.9027(5) 0.7261(3) 0.0365(15) Uani 1 1 d . . .
H32 H 0.7313 0.9319 0.7137 0.044 Uiso 1 1 calc R . .
C33 C 0.6381(3) 0.9381(6) 0.7054(3) 0.0471(18) Uani 1 1 d . . .
H33 H 0.6261 0.992 0.6794 0.057 Uiso 1 1 calc R . .
C34 C 0.5931(3) 0.8941(6) 0.7230(3) 0.0481(19) Uani 1 1 d . . .
H34 H 0.5508 0.9179 0.7088 0.058 Uiso 1 1 calc R . .
C35 C 0.6112(3) 0.8147(6) 0.7619(3) 0.0431(17) Uani 1 1 d . . .
H35 H 0.5809 0.7847 0.7736 0.052 Uiso 1 1 calc R . .
C36 C 0.6740(3) 0.7792(5) 0.7835(3) 0.0311(14) Uani 1 1 d . . .
H36 H 0.6859 0.726 0.8099 0.037 Uiso 1 1 calc R . .
C37 C 0.7482(3) 0.5825(4) 0.7055(2) 0.0246(12) Uani 1 1 d . . .
C38 C 0.7119(3) 0.5333(4) 0.7225(2) 0.0230(12) Uani 1 1 d . . .
C39 C 0.8870(3) 0.4574(4) 0.8552(3) 0.0273(13) Uani 1 1 d . . .
C40 C 0.9438(3) 0.5138(5) 0.8803(2) 0.0277(13) Uani 1 1 d . . .
C41 C 0.9936(3) 0.4779(5) 0.9268(3) 0.0318(14) Uani 1 1 d . . .
C42 C 0.9886(3) 0.3861(5) 0.9507(3) 0.0353(15) Uani 1 1 d . . .
C43 C 0.9331(3) 0.3291(5) 0.9279(3) 0.0327(14) Uani 1 1 d . . .
C44 C 0.8835(3) 0.3658(5) 0.8807(3) 0.0296(13) Uani 1 1 d . . .
C45 C 0.8410(3) 0.3975(4) 0.7434(3) 0.0289(13) Uani 1 1 d . . .
C46 C 0.8027(3) 0.3167(5) 0.7146(3) 0.0329(14) Uani 1 1 d . . .
C47 C 0.8202(4) 0.2448(5) 0.6836(3) 0.0437(18) Uani 1 1 d . . .
C48 C 0.8809(4) 0.2488(6) 0.6831(3) 0.050(2) Uani 1 1 d . . .
C49 C 0.9219(4) 0.3261(6) 0.7125(3) 0.0470(18) Uani 1 1 d . . .
C50 C 0.9013(3) 0.3991(5) 0.7412(3) 0.0342(15) Uani 1 1 d . . .
C51 C 0.7998(3) 0.6560(4) 0.8214(2) 0.0220(12) Uani 1 1 d . . .
C52 C 0.7846(3) 0.6015(4) 0.8530(2) 0.0225(12) Uani 1 1 d . . .
C53 C 0.6571(3) 0.4942(4) 0.7308(2) 0.0249(12) Uani 1 1 d . . .
C54 C 0.6521(3) 0.3997(5) 0.7584(2) 0.0315(14) Uani 1 1 d . . .
H54 H 0.6848 0.3517 0.7749 0.038 Uiso 1 1 calc R . .
C55 C 0.5881(3) 0.3932(5) 0.7559(3) 0.0369(15) Uani 1 1 d . . .
H55 H 0.5715 0.3402 0.7708 0.044 Uiso 1 1 calc R . .
C56 C 0.5541(3) 0.4818(5) 0.7269(3) 0.0381(16) Uani 1 1 d . . .
H56 H 0.5112 0.4964 0.7194 0.046 Uiso 1 1 calc R . .
C57 C 0.5955(3) 0.5435(5) 0.7111(3) 0.0318(14) Uani 1 1 d . . .
H57 H 0.5848 0.6057 0.6914 0.038 Uiso 1 1 calc R . .
C58 C 0.6065(3) 0.2716(5) 0.6380(3) 0.0426(17) Uani 1 1 d . . .
H58 H 0.6357 0.2192 0.6554 0.051 Uiso 1 1 calc R . .
C59 C 0.6190(4) 0.3618(6) 0.6133(3) 0.0461(18) Uani 1 1 d . . .
H59 H 0.6582 0.3797 0.6115 0.055 Uiso 1 1 calc R . .
C60 C 0.5617(4) 0.4208(7) 0.5915(3) 0.051(2) Uani 1 1 d . . .
H60 H 0.5567 0.4842 0.5731 0.062 Uiso 1 1 calc R . .
C61 C 0.5140(4) 0.3672(7) 0.6026(3) 0.054(2) Uani 1 1 d . . .
H61 H 0.4716 0.3884 0.5926 0.064 Uiso 1 1 calc R . .
C62 C 0.5413(4) 0.2752(6) 0.6315(3) 0.050(2) Uani 1 1 d . . .
H62 H 0.52 0.2255 0.6442 0.06 Uiso 1 1 calc R . .
C63 C 0.7680(3) 0.5459(4) 0.8932(2) 0.0253(12) Uani 1 1 d . . .
C64 C 0.8103(3) 0.5193(5) 0.9493(3) 0.0330(14) Uani 1 1 d . . .
H64 H 0.8545 0.5296 0.965 0.04 Uiso 1 1 calc R . .
C65 C 0.7726(3) 0.4747(5) 0.9761(3) 0.0386(16) Uani 1 1 d . . .
H65 H 0.7879 0.4495 1.0127 0.046 Uiso 1 1 calc R . .
C66 C 0.7074(3) 0.4745(5) 0.9382(3) 0.0362(15) Uani 1 1 d . . .
H66 H 0.6728 0.4494 0.9458 0.043 Uiso 1 1 calc R . .
C67 C 0.7037(3) 0.5187(4) 0.8871(3) 0.0296(13) Uani 1 1 d . . .
H67 H 0.6665 0.5284 0.8553 0.036 Uiso 1 1 calc R . .
C68 C 0.7910(4) 0.7492(5) 0.9948(3) 0.0462(18) Uani 1 1 d . . .
H68 H 0.8355 0.7566 1.0105 0.055 Uiso 1 1 calc R . .
C69 C 0.7522(4) 0.7045(6) 1.0214(3) 0.0452(17) Uani 1 1 d . . .
H69 H 0.7666 0.6782 1.0578 0.054 Uiso 1 1 calc R . .
C70 C 0.6879(4) 0.7074(5) 0.9824(3) 0.0410(16) Uani 1 1 d . . .
H70 H 0.6524 0.6826 0.9886 0.049 Uiso 1 1 calc R . .
C71 C 0.6866(4) 0.7541(5) 0.9328(3) 0.0392(16) Uani 1 1 d . . .
H71 H 0.6502 0.7657 0.9005 0.047 Uiso 1 1 calc R . .
C72 C 0.7501(4) 0.7802(5) 0.9406(3) 0.0397(16) Uani 1 1 d . . .
H72 H 0.7628 0.8125 0.9142 0.048 Uiso 1 1 calc R . .
F1 F 0.75924(16) 0.9377(3) 0.62102(15) 0.0345(8) Uani 1 1 d . . .
F2 F 0.7785(2) 1.0227(3) 0.53439(16) 0.0509(11) Uani 1 1 d . . .
F3 F 0.8880(2) 0.9832(4) 0.51699(18) 0.0595(12) Uani 1 1 d . . .
F4 F 0.98211(19) 0.8663(4) 0.59275(19) 0.0538(11) Uani 1 1 d . . .
F5 F 0.96819(16) 0.7915(3) 0.68376(16) 0.0400(9) Uani 1 1 d . . .
F6 F 0.83517(18) 1.0487(3) 0.74548(18) 0.0480(10) Uani 1 1 d . . .
F7 F 0.9191(2) 1.1766(3) 0.8199(2) 0.0633(13) Uani 1 1 d . . .
F8 F 1.0354(2) 1.1048(4) 0.8907(2) 0.0690(14) Uani 1 1 d . . .
F9 F 1.06783(19) 0.9043(4) 0.8827(2) 0.0678(14) Uani 1 1 d . . .
F10 F 0.98618(17) 0.7764(3) 0.80708(18) 0.0457(10) Uani 1 1 d . . .
F11 F 0.95154(16) 0.6056(3) 0.85812(15) 0.0349(8) Uani 1 1 d . . .
F12 F 1.04861(18) 0.5342(3) 0.94891(17) 0.0477(10) Uani 1 1 d . . .
F14 F 0.9277(2) 0.2385(3) 0.95169(17) 0.0482(10) Uani 1 1 d . . .
F15 F 0.82962(17) 0.3062(3) 0.85973(16) 0.0389(9) Uani 1 1 d . . .
F16 F 0.94360(17) 0.4759(3) 0.76666(16) 0.0415(9) Uani 1 1 d . . .
F17 F 0.9819(2) 0.3335(4) 0.7119(2) 0.0685(14) Uani 1 1 d . . .
F19 F 0.7786(2) 0.1717(3) 0.65355(18) 0.0598(13) Uani 1 1 d . . .
F20 F 0.74362(18) 0.3049(3) 0.71550(18) 0.0474(10) Uani 1 1 d . . .
Fe1 Fe 0.58929(4) 0.40091(7) 0.67621(4) 0.0307(2) Uani 1 1 d . . .
Fe2 Fe 0.74289(4) 0.62348(7) 0.95032(4) 0.02780(19) Uani 1 1 d . . .
P1 P 0.78012(7) 0.66838(11) 0.66882(6) 0.0232(3) Uani 1 1 d . . .
P2 P 0.80351(7) 0.78133(11) 0.79272(6) 0.0216(3) Uani 1 1 d . . .
Pt1 Pt 0.841757(10) 0.800896(16) 0.722894(9) 0.02133(6) Uani 1 1 d . . .
Pt2 Pt 0.814073(10) 0.509726(16) 0.785377(9) 0.02184(6) Uani 1 1 d . . .
Cl1 Cl 0.84190(19) 0.7124(3) 0.49398(14) 0.1104(11) Uani 1 1 d . . .
Cl2 Cl 0.93330(15) 0.5751(3) 0.47454(18) 0.1289(14) Uani 1 1 d . . .
C100 C 0.8540(5) 0.6032(8) 0.4586(4) 0.080(3) Uani 1 1 d . . .
H10A H 0.8336 0.5438 0.468 0.096 Uiso 1 1 calc R . .
H10B H 0.8331 0.6148 0.4185 0.096 Uiso 1 1 calc R . .
F18 F 0.8995(3) 0.1797(4) 0.6527(2) 0.0766(16) Uani 1 1 d . . .
F13 F 1.03767(19) 0.3509(3) 0.99636(16) 0.0493(11) Uani 1 1 d . . .
Cl3 Cl 0.07137(13) 0.3234(2) 0.85968(11) 0.0770(7) Uani 1 1 d . . .
C99A C 0.0987(3) 0.4112(8) 0.8258(5) 0.178(9) Uani 0.4 1 d PD A 1
H99A H 0.0656 0.4637 0.8115 0.214 Uiso 0.4 1 calc PR A 1
H99B H 0.1012 0.3762 0.7934 0.214 Uiso 0.4 1 calc PR A 1
Cl4A Cl 0.1701(3) 0.4757(6) 0.8578(3) 0.093(2) Uani 0.4 1 d PD A 1
C99B C 0.0987(3) 0.4112(8) 0.8258(5) 0.178(9) Uani 0.6 1 d PD A 2
H99C H 0.1067 0.4761 0.8464 0.214 Uiso 0.6 1 calc PR A 2
H99D H 0.0656 0.4237 0.789 0.214 Uiso 0.6 1 calc PR A 2
Cl4B Cl 0.1682(2) 0.3733(4) 0.8179(2) 0.0933(15) Uani 0.6 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 C1 C2 114.5(5) . . ?
C6 C1 Pt1 127.7(5) . . ?
C2 C1 Pt1 117.7(4) . . ?
F1 C2 C3 116.1(5) . . ?
F1 C2 C1 120.3(5) . . ?
C3 C2 C1 123.6(6) . . ?
F2 C3 C4 119.6(6) . . ?
F2 C3 C2 121.1(6) . . ?
C4 C3 C2 119.3(6) . . ?
F3 C4 C5 120.2(6) . . ?
F3 C4 C3 120.3(6) . . ?
C5 C4 C3 119.4(6) . . ?
F4 C5 C4 120.0(6) . . ?
F4 C5 C6 120.6(6) . . ?
C4 C5 C6 119.4(6) . . ?
F5 C6 C1 120.6(6) . . ?
F5 C6 C5 115.8(5) . . ?
C1 C6 C5 123.6(6) . . ?
C8 C7 C12 114.6(5) . . ?
C8 C7 Pt1 125.2(4) . . ?
C12 C7 Pt1 120.0(4) . . ?
F6 C8 C7 119.3(5) . . ?
F6 C8 C9 116.1(6) . . ?
C7 C8 C9 124.4(6) . . ?
F7 C9 C10 119.3(6) . . ?
F7 C9 C8 121.8(6) . . ?
C10 C9 C8 118.9(6) . . ?
F8 C10 C9 120.8(7) . . ?
F8 C10 C11 119.8(6) . . ?
C9 C10 C11 119.3(6) . . ?
F9 C11 C10 119.9(6) . . ?
F9 C11 C12 120.6(7) . . ?
C10 C11 C12 119.6(6) . . ?
F10 C12 C11 116.8(6) . . ?
F10 C12 C7 120.1(5) . . ?
C11 C12 C7 123.0(6) . . ?
C14 C13 C18 119.3(6) . . ?
C14 C13 P1 120.9(5) . . ?
C18 C13 P1 119.7(5) . . ?
C13 C14 C15 120.0(6) . . ?
C16 C15 C14 119.7(6) . . ?
C17 C16 C15 120.4(6) . . ?
C16 C17 C18 120.3(6) . . ?
C17 C18 C13 120.1(6) . . ?
C24 C19 C20 119.4(6) . . ?
C24 C19 P1 120.1(5) . . ?
C20 C19 P1 120.5(5) . . ?
C21 C20 C19 119.1(6) . . ?
C23 C21 C20 121.3(6) . . ?
C23 C22 C24 120.0(7) . . ?
C21 C23 C22 119.7(6) . . ?
C22 C24 C19 120.5(6) . . ?
C30 C25 C26 119.1(6) . . ?
C30 C25 P2 120.8(5) . . ?
C26 C25 P2 120.1(5) . . ?
C27 C26 C25 120.3(6) . . ?
C28 C27 C26 120.0(6) . . ?
C27 C28 C29 120.1(6) . . ?
C28 C29 C30 120.1(6) . . ?
C29 C30 C25 120.4(6) . . ?
C36 C31 C32 119.7(5) . . ?
C36 C31 P2 122.7(5) . . ?
C32 C31 P2 117.7(5) . . ?
C33 C32 C31 119.5(6) . . ?
C34 C33 C32 120.7(7) . . ?
C35 C34 C33 119.5(6) . . ?
C34 C35 C36 120.6(7) . . ?
C35 C36 C31 120.0(6) . . ?
C38 C37 P1 164.3(5) . . ?
C38 C37 Pt2 75.8(4) . . ?
P1 C37 Pt2 119.5(3) . . ?
C37 C38 C53 164.1(6) . . ?
C37 C38 Pt2 72.3(3) . . ?
C53 C38 Pt2 123.1(4) . . ?
C44 C39 C40 116.0(5) . . ?
C44 C39 Pt2 122.4(4) . . ?
C40 C39 Pt2 121.6(4) . . ?
F11 C40 C41 118.0(5) . . ?
F11 C40 C39 120.2(5) . . ?
C41 C40 C39 121.8(6) . . ?
F12 C41 C42 119.6(5) . . ?
F12 C41 C40 119.8(6) . . ?
C42 C41 C40 120.6(6) . . ?
F13 C42 C41 120.4(6) . . ?
F13 C42 C43 120.1(6) . . ?
C41 C42 C43 119.4(5) . . ?
F14 C43 C42 119.8(5) . . ?
F14 C43 C44 120.8(6) . . ?
C42 C43 C44 119.4(6) . . ?
F15 C44 C39 120.3(5) . . ?
F15 C44 C43 117.0(5) . . ?
C39 C44 C43 122.7(6) . . ?
C46 C45 C50 114.3(5) . . ?
C46 C45 Pt2 125.0(5) . . ?
C50 C45 Pt2 120.6(5) . . ?
F20 C46 C45 119.7(5) . . ?
F20 C46 C47 115.9(6) . . ?
C45 C46 C47 124.4(6) . . ?
F19 C47 C48 119.9(6) . . ?
F19 C47 C46 121.0(7) . . ?
C48 C47 C46 119.1(6) . . ?
F18 C48 C49 120.5(7) . . ?
F18 C48 C47 120.6(7) . . ?
C49 C48 C47 118.9(6) . . ?
F17 C49 C48 120.3(6) . . ?
F17 C49 C50 119.7(7) . . ?
C48 C49 C50 119.9(7) . . ?
F16 C50 C45 120.7(5) . . ?
F16 C50 C49 116.1(6) . . ?
C45 C50 C49 123.2(6) . . ?
C52 C51 P2 149.9(5) . . ?
C52 C51 Pt2 84.8(4) . . ?
P2 C51 Pt2 124.5(3) . . ?
C51 C52 C63 174.6(6) . . ?
C51 C52 Pt2 64.8(3) . . ?
C63 C52 Pt2 120.3(4) . . ?
C38 C53 C57 124.6(5) . . ?
C38 C53 C54 127.7(5) . . ?
C57 C53 C54 107.6(5) . . ?
C38 C53 Fe1 125.0(4) . . ?
C57 C53 Fe1 69.3(3) . . ?
C54 C53 Fe1 70.2(3) . . ?
C55 C54 C53 107.4(6) . . ?
C55 C54 Fe1 70.5(4) . . ?
C53 C54 Fe1 68.6(3) . . ?
C56 C55 C54 108.1(6) . . ?
C56 C55 Fe1 69.2(4) . . ?
C54 C55 Fe1 69.1(4) . . ?
C57 C56 C55 109.0(6) . . ?
C57 C56 Fe1 69.0(4) . . ?
C55 C56 Fe1 70.5(4) . . ?
C56 C57 C53 107.9(6) . . ?
C56 C57 Fe1 70.9(4) . . ?
C53 C57 Fe1 69.3(3) . . ?
C59 C58 C62 107.4(7) . . ?
C59 C58 Fe1 69.6(4) . . ?
C62 C58 Fe1 69.6(4) . . ?
C58 C59 C60 108.3(7) . . ?
C58 C59 Fe1 70.1(4) . . ?
C60 C59 Fe1 69.9(4) . . ?
C61 C60 C59 108.0(8) . . ?
C61 C60 Fe1 70.3(4) . . ?
C59 C60 Fe1 69.6(4) . . ?
C60 C61 C62 108.2(7) . . ?
C60 C61 Fe1 69.9(4) . . ?
C62 C61 Fe1 69.5(4) . . ?
C61 C62 C58 108.2(7) . . ?
C61 C62 Fe1 70.2(4) . . ?
C58 C62 Fe1 70.0(4) . . ?
C52 C63 C64 126.6(5) . . ?
C52 C63 C67 125.3(5) . . ?
C64 C63 C67 107.6(5) . . ?
C52 C63 Fe2 120.3(4) . . ?
C64 C63 Fe2 69.4(3) . . ?
C67 C63 Fe2 69.6(3) . . ?
C65 C64 C63 107.5(6) . . ?
C65 C64 Fe2 70.8(4) . . ?
C63 C64 Fe2 69.2(3) . . ?
C64 C65 C66 108.8(6) . . ?
C64 C65 Fe2 69.1(4) . . ?
C66 C65 Fe2 69.9(4) . . ?
C67 C66 C65 108.6(6) . . ?
C67 C66 Fe2 69.2(3) . . ?
C65 C66 Fe2 69.7(4) . . ?
C66 C67 C63 107.5(5) . . ?
C66 C67 Fe2 70.6(4) . . ?
C63 C67 Fe2 69.0(3) . . ?
C72 C68 C69 107.7(7) . . ?
C72 C68 Fe2 70.2(4) . . ?
C69 C68 Fe2 70.0(4) . . ?
C70 C69 C68 107.3(6) . . ?
C70 C69 Fe2 69.5(4) . . ?
C68 C69 Fe2 69.3(4) . . ?
C71 C70 C69 108.5(6) . . ?
C71 C70 Fe2 70.3(4) . . ?
C69 C70 Fe2 70.1(4) . . ?
C70 C71 C72 107.9(6) . . ?
C70 C71 Fe2 69.6(4) . . ?
C72 C71 Fe2 69.9(4) . . ?
C71 C72 C68 108.5(6) . . ?
C71 C72 Fe2 70.0(4) . . ?
C68 C72 Fe2 69.6(4) . . ?
C53 Fe1 C57 41.3(2) . . ?
C53 Fe1 C59 108.0(3) . . ?
C57 Fe1 C59 126.1(3) . . ?
C53 Fe1 C62 163.2(3) . . ?
C57 Fe1 C62 154.4(3) . . ?
C59 Fe1 C62 67.6(3) . . ?
C53 Fe1 C60 120.4(3) . . ?
C57 Fe1 C60 107.5(3) . . ?
C59 Fe1 C60 40.5(3) . . ?
C62 Fe1 C60 67.5(3) . . ?
C53 Fe1 C58 125.9(3) . . ?
C57 Fe1 C58 163.4(3) . . ?
C59 Fe1 C58 40.2(3) . . ?
C62 Fe1 C58 40.4(3) . . ?
C60 Fe1 C58 67.9(3) . . ?
C53 Fe1 C54 41.3(2) . . ?
C57 Fe1 C54 69.2(3) . . ?
C59 Fe1 C54 120.9(3) . . ?
C62 Fe1 C54 125.8(3) . . ?
C60 Fe1 C54 155.9(3) . . ?
C58 Fe1 C54 108.0(3) . . ?
C53 Fe1 C61 154.7(3) . . ?
C57 Fe1 C61 119.7(3) . . ?
C59 Fe1 C61 67.5(3) . . ?
C62 Fe1 C61 40.3(3) . . ?
C60 Fe1 C61 39.8(3) . . ?
C58 Fe1 C61 67.9(3) . . ?
C54 Fe1 C61 162.8(3) . . ?
C53 Fe1 C56 68.2(2) . . ?
C57 Fe1 C56 40.1(3) . . ?
C59 Fe1 C56 162.8(3) . . ?
C62 Fe1 C56 120.8(3) . . ?
C60 Fe1 C56 125.6(3) . . ?
C58 Fe1 C56 155.5(3) . . ?
C54 Fe1 C56 68.2(3) . . ?
C61 Fe1 C56 108.3(3) . . ?
C53 Fe1 C55 68.4(2) . . ?
C57 Fe1 C55 68.1(3) . . ?
C59 Fe1 C55 155.7(3) . . ?
C62 Fe1 C55 108.5(3) . . ?
C60 Fe1 C55 162.4(3) . . ?
C58 Fe1 C55 121.1(3) . . ?
C54 Fe1 C55 40.4(2) . . ?
C61 Fe1 C55 126.2(3) . . ?
C56 Fe1 C55 40.3(3) . . ?
C63 Fe2 C64 41.4(2) . . ?
C63 Fe2 C67 41.4(2) . . ?
C64 Fe2 C67 69.5(2) . . ?
C63 Fe2 C68 124.3(3) . . ?
C64 Fe2 C68 107.0(3) . . ?
C67 Fe2 C68 161.7(3) . . ?
C63 Fe2 C70 159.1(3) . . ?
C64 Fe2 C70 157.8(3) . . ?
C67 Fe2 C70 122.1(3) . . ?
C68 Fe2 C70 68.0(3) . . ?
C63 Fe2 C69 159.7(3) . . ?
C64 Fe2 C69 121.7(3) . . ?
C67 Fe2 C69 156.5(3) . . ?
C68 Fe2 C69 40.7(3) . . ?
C70 Fe2 C69 40.4(3) . . ?
C63 Fe2 C72 109.8(3) . . ?
C64 Fe2 C72 123.7(3) . . ?
C67 Fe2 C72 125.8(3) . . ?
C68 Fe2 C72 40.2(3) . . ?
C70 Fe2 C72 67.4(3) . . ?
C69 Fe2 C72 67.8(3) . . ?
C63 Fe2 C71 124.4(2) . . ?
C64 Fe2 C71 160.1(3) . . ?
C67 Fe2 C71 109.0(3) . . ?
C68 Fe2 C71 67.8(3) . . ?
C70 Fe2 C71 40.1(3) . . ?
C69 Fe2 C71 67.8(3) . . ?
C72 Fe2 C71 40.1(3) . . ?
C63 Fe2 C65 68.2(2) . . ?
C64 Fe2 C65 40.2(3) . . ?
C67 Fe2 C65 68.2(3) . . ?
C68 Fe2 C65 121.4(3) . . ?
C70 Fe2 C65 122.4(3) . . ?
C69 Fe2 C65 106.0(3) . . ?
C72 Fe2 C65 158.1(3) . . ?
C71 Fe2 C65 159.1(3) . . ?
C63 Fe2 C66 68.3(3) . . ?
C64 Fe2 C66 68.3(3) . . ?
C67 Fe2 C66 40.2(2) . . ?
C68 Fe2 C66 156.7(3) . . ?
C70 Fe2 C66 107.2(3) . . ?
C69 Fe2 C66 120.8(3) . . ?
C72 Fe2 C66 161.0(3) . . ?
C71 Fe2 C66 124.1(3) . . ?
C65 Fe2 C66 40.4(3) . . ?
C37 P1 C13 102.2(3) . . ?
C37 P1 C19 100.5(3) . . ?
C13 P1 C19 104.0(3) . . ?
C37 P1 Pt1 114.35(19) . . ?
C13 P1 Pt1 115.9(2) . . ?
C19 P1 Pt1 117.70(19) . . ?
C51 P2 C25 101.5(3) . . ?
C51 P2 C31 102.5(3) . . ?
C25 P2 C31 103.7(3) . . ?
C51 P2 Pt1 121.03(18) . . ?
C25 P2 Pt1 117.61(19) . . ?
C31 P2 Pt1 108.3(2) . . ?
C7 Pt1 C1 87.5(2) . . ?
C7 Pt1 P2 88.76(16) . . ?
C1 Pt1 P2 164.26(17) . . ?
C7 Pt1 P1 172.76(17) . . ?
C1 Pt1 P1 91.30(16) . . ?
P2 Pt1 P1 94.21(5) . . ?
C45 Pt2 C39 86.0(2) . . ?
C45 Pt2 C51 164.9(2) . . ?
C39 Pt2 C51 96.3(2) . . ?
C45 Pt2 C37 92.1(2) . . ?
C39 Pt2 C37 169.4(2) . . ?
C51 Pt2 C37 82.8(2) . . ?
C45 Pt2 C38 98.2(2) . . ?
C39 Pt2 C38 158.6(2) . . ?
C51 Pt2 C38 85.1(2) . . ?
C37 Pt2 C38 32.0(2) . . ?
C45 Pt2 C52 163.5(2) . . ?
C39 Pt2 C52 82.8(2) . . ?
C51 Pt2 C52 30.36(19) . . ?
C37 Pt2 C52 101.1(2) . . ?
C38 Pt2 C52 88.08(19) . . ?
Cl2 C100 Cl1 113.6(6) . . ?
Cl3 C99A Cl4A 122.6(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.369(8) . ?
C1 C2 1.394(8) . ?
C1 Pt1 2.082(6) . ?
C2 F1 1.354(7) . ?
C2 C3 1.377(9) . ?
C3 F2 1.342(7) . ?
C3 C4 1.372(9) . ?
C4 F3 1.348(7) . ?
C4 C5 1.370(10) . ?
C5 F4 1.346(7) . ?
C5 C6 1.387(9) . ?
C6 F5 1.356(7) . ?
C7 C8 1.365(8) . ?
C7 C12 1.385(8) . ?
C7 Pt1 2.065(6) . ?
C8 F6 1.358(7) . ?
C8 C9 1.378(9) . ?
C9 F7 1.341(8) . ?
C9 C10 1.369(10) . ?
C10 F8 1.351(7) . ?
C10 C11 1.372(10) . ?
C11 F9 1.345(8) . ?
C11 C12 1.379(9) . ?
C12 F10 1.356(7) . ?
C13 C14 1.389(8) . ?
C13 C18 1.396(8) . ?
C13 P1 1.817(6) . ?
C14 C15 1.394(9) . ?
C15 C16 1.380(10) . ?
C16 C17 1.377(10) . ?
C17 C18 1.379(9) . ?
C19 C24 1.385(9) . ?
C19 C20 1.399(8) . ?
C19 P1 1.825(6) . ?
C20 C21 1.384(9) . ?
C21 C23 1.369(10) . ?
C22 C23 1.380(10) . ?
C22 C24 1.382(9) . ?
C25 C30 1.388(8) . ?
C25 C26 1.399(8) . ?
C25 P2 1.827(6) . ?
C26 C27 1.385(9) . ?
C27 C28 1.382(10) . ?
C28 C29 1.385(10) . ?
C29 C30 1.386(9) . ?
C31 C36 1.389(8) . ?
C31 C32 1.395(9) . ?
C31 P2 1.830(6) . ?
C32 C33 1.392(9) . ?
C33 C34 1.382(11) . ?
C34 C35 1.381(10) . ?
C35 C36 1.386(9) . ?
C37 C38 1.240(8) . ?
C37 P1 1.776(6) . ?
C37 Pt2 2.232(5) . ?
C38 C53 1.421(8) . ?
C38 Pt2 2.272(5) . ?
C39 C44 1.368(8) . ?
C39 C40 1.395(8) . ?
C39 Pt2 2.033(5) . ?
C40 F11 1.354(7) . ?
C40 C41 1.371(8) . ?
C41 F12 1.359(7) . ?
C41 C42 1.359(9) . ?
C42 F13 1.348(7) . ?
C42 C43 1.371(9) . ?
C43 F14 1.346(7) . ?
C43 C44 1.385(8) . ?
C44 F15 1.360(7) . ?
C45 C46 1.375(8) . ?
C45 C50 1.381(9) . ?
C45 Pt2 2.032(6) . ?
C46 F20 1.348(7) . ?
C46 C47 1.377(9) . ?
C47 F19 1.344(8) . ?
C47 C48 1.373(11) . ?
C48 F18 1.353(8) . ?
C48 C49 1.372(11) . ?
C49 F17 1.362(8) . ?
C49 C50 1.382(9) . ?
C50 F16 1.356(7) . ?
C51 C52 1.218(8) . ?
C51 P2 1.792(6) . ?
C51 Pt2 2.179(5) . ?
C52 C63 1.424(8) . ?
C52 Pt2 2.399(5) . ?
C53 C57 1.432(8) . ?
C53 C54 1.436(8) . ?
C53 Fe1 2.028(5) . ?
C54 C55 1.420(9) . ?
C54 Fe1 2.049(6) . ?
C55 C56 1.419(10) . ?
C55 Fe1 2.068(6) . ?
C56 C57 1.399(9) . ?
C56 Fe1 2.051(6) . ?
C57 Fe1 2.028(6) . ?
C58 C59 1.406(10) . ?
C58 C62 1.413(10) . ?
C58 Fe1 2.047(6) . ?
C59 C60 1.414(11) . ?
C59 Fe1 2.040(7) . ?
C60 C61 1.394(11) . ?
C60 Fe1 2.044(8) . ?
C61 C62 1.410(12) . ?
C61 Fe1 2.050(7) . ?
C62 Fe1 2.041(7) . ?
C63 C64 1.437(8) . ?
C63 C67 1.438(8) . ?
C63 Fe2 2.030(6) . ?
C64 C65 1.405(9) . ?
C64 Fe2 2.033(6) . ?
C65 C66 1.419(10) . ?
C65 Fe2 2.056(6) . ?
C66 C67 1.406(9) . ?
C66 Fe2 2.057(6) . ?
C67 Fe2 2.039(6) . ?
C68 C72 1.407(10) . ?
C68 C69 1.423(10) . ?
C68 Fe2 2.041(7) . ?
C69 C70 1.413(10) . ?
C69 Fe2 2.049(7) . ?
C70 C71 1.403(9) . ?
C70 Fe2 2.043(6) . ?
C71 C72 1.405(10) . ?
C71 Fe2 2.051(7) . ?
C72 Fe2 2.049(6) . ?
P1 Pt1 2.3037(14) . ?
P2 Pt1 2.2869(15) . ?
Cl1 C100 1.752(11) . ?
Cl2 C100 1.712(10) . ?
Cl3 C99A 1.682(12) . ?
C99A Cl4A 1.715(2) . ?
