#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:17:54 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178697 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/08/4080835.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_4080835
loop_
_publ_author_name
'Khiri-Meribout, Naima'
'Bertrand, Etienne'
'Bayardon, Jérôme'
'Eymin, Marie-Joëlle'
'Rousselin, Yoann'
'Cattey, Hélène'
'Fortin, Daniel'
'Harvey, Pierre D.'
'Jugé, Sylvain'
_publ_section_title
;
 P-Chirogenic Phosphines Supported by Calix[4]arene: New Insight into
 Palladium-Catalyzed Asymmetric Allylic Substitution
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2827
_journal_paper_doi               10.1021/om400229p
_journal_volume                  32
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C72 H80 B2 Fe2 O4 P2, C H2 Cl2'
_chemical_formula_sum            'C73 H82 B2 Cl2 Fe2 O4 P2'
_chemical_formula_weight         1289.55
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.8800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.5194(10)
_cell_length_b                   9.5372(2)
_cell_length_c                   24.9507(8)
_cell_measurement_reflns_used    6900
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     6655.5(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_molecular_graphics    'ORTEP3 (Farrugia,1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius Kappa APEX-II'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            12953
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.070(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     769
_refine_ls_number_reflns         12953
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+39.0789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                12053
_reflns_number_total             12953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400229p_si_002.cif
_cod_data_source_block           09kn1
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4080835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, 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
C80A C 0.5616(4) 0.4396(15) 0.3159(5) 0.064(3) Uani 0.60 1 d P A 1
H80A H 0.5639 0.4626 0.3564 0.076 Uiso 0.60 1 calc PR A 1
H80B H 0.5890 0.3784 0.3287 0.076 Uiso 0.60 1 calc PR A 1
Cl1A Cl 0.50611(12) 0.3478(4) 0.25811(16) 0.0701(5) Uani 0.60 1 d P A 1
Cl2A Cl 0.56410(12) 0.5929(4) 0.28030(18) 0.0701(5) Uani 0.60 1 d P A 1
C80B C 0.5790(6) 0.546(2) 0.3186(9) 0.064(3) Uani 0.40 1 d P B 2
H80C H 0.5837 0.5567 0.3616 0.076 Uiso 0.40 1 calc PR B 2
H80D H 0.6100 0.5227 0.3267 0.076 Uiso 0.40 1 calc PR B 2
Cl1B Cl 0.53215(18) 0.4059(6) 0.2655(2) 0.0701(5) Uani 0.40 1 d P B 2
Cl2B Cl 0.55306(17) 0.7006(6) 0.2687(2) 0.0701(5) Uani 0.40 1 d P B 2
C1 C 0.69692(16) 0.5928(5) 0.8850(2) 0.0275(10) Uani 1 1 d . . .
C2A C 0.6661(3) 0.7175(9) 0.8743(3) 0.0233(9) Uani 0.65 1 d P C 1
H2A H 0.6356 0.7393 0.8351 0.028 Uiso 0.65 1 calc PR C 1
C3A C 0.6916(2) 0.7957(9) 0.9340(3) 0.0233(9) Uani 0.65 1 d P C 1
H3A H 0.6809 0.8802 0.9415 0.028 Uiso 0.65 1 calc PR C 1
C4A C 0.7349(3) 0.7288(8) 0.9801(4) 0.0233(9) Uani 0.65 1 d P C 1
H4A H 0.7583 0.7590 1.0241 0.028 Uiso 0.65 1 calc PR C 1
C5A C 0.7377(3) 0.6070(9) 0.9493(4) 0.0233(9) Uani 0.65 1 d P C 1
H5A H 0.7640 0.5439 0.9700 0.028 Uiso 0.65 1 calc PR C 1
C4B C 0.7488(5) 0.6935(16) 0.9877(7) 0.0233(9) Uani 0.35 1 d P C 2
H4B H 0.7752 0.7212 1.0306 0.028 Uiso 0.35 1 calc PR C 2
C5B C 0.7493(5) 0.5808(18) 0.9503(8) 0.0233(9) Uani 0.35 1 d P C 2
H5B H 0.7741 0.5170 0.9616 0.028 Uiso 0.35 1 calc PR C 2
C3B C 0.7040(6) 0.7565(16) 0.9524(6) 0.0233(9) Uani 0.35 1 d P C 2
H3B H 0.6949 0.8330 0.9672 0.028 Uiso 0.35 1 calc PR C 2
C2B C 0.6742(6) 0.6873(18) 0.8905(7) 0.0233(9) Uani 0.35 1 d P C 2
H2B H 0.6416 0.7096 0.8578 0.028 Uiso 0.35 1 calc PR C 2
C6 C 0.74542(19) 0.7889(6) 0.8292(3) 0.0373(12) Uani 1 1 d . . .
H6 H 0.7347 0.7225 0.7948 0.045 Uiso 1 1 calc R C 1
C7A C 0.7195(4) 0.9119(13) 0.8242(7) 0.0335(9) Uani 0.52 1 d P C 1
H7A H 0.6893 0.9408 0.7863 0.040 Uiso 0.52 1 calc PR C 1
C8A C 0.7463(4) 0.9810(13) 0.8843(6) 0.0335(9) Uani 0.52 1 d P C 1
H8A H 0.7379 1.0657 0.8952 0.040 Uiso 0.52 1 calc PR C 1
C9A C 0.7887(4) 0.9010(12) 0.9266(6) 0.0335(9) Uani 0.52 1 d P C 1
H9A H 0.8139 0.9222 0.9712 0.040 Uiso 0.52 1 calc PR C 1
C10A C 0.7867(5) 0.7814(14) 0.8891(7) 0.0335(9) Uani 0.52 1 d P C 1
H10A H 0.8104 0.7107 0.9044 0.040 Uiso 0.52 1 calc PR C 1
C7B C 0.7103(5) 0.8851(15) 0.8165(7) 0.0335(9) Uani 0.48 1 d P C 2
H7B H 0.6789 0.8908 0.7768 0.040 Uiso 0.48 1 calc PR C 2
C8B C 0.7295(4) 0.9729(15) 0.8729(6) 0.0335(9) Uani 0.48 1 d P C 2
H8B H 0.7125 1.0450 0.8772 0.040 Uiso 0.48 1 calc PR C 2
C9B C 0.7772(5) 0.9368(13) 0.9209(7) 0.0335(9) Uani 0.48 1 d P C 2
H9B H 0.7985 0.9830 0.9620 0.040 Uiso 0.48 1 calc PR C 2
C10B C 0.7886(6) 0.8161(14) 0.8969(8) 0.0335(9) Uani 0.48 1 d P C 2
H10B H 0.8178 0.7653 0.9199 0.040 Uiso 0.48 1 calc PR C 2
C11 C 0.64905(15) 0.3254(5) 0.8327(2) 0.0237(9) Uani 1 1 d . . .
C12 C 0.63822(17) 0.3350(5) 0.8781(2) 0.0316(11) Uani 1 1 d . C .
H12 H 0.6488 0.4139 0.9067 0.038 Uiso 1 1 calc R . .
C13 C 0.61223(19) 0.2307(6) 0.8819(3) 0.0396(12) Uani 1 1 d . . .
H13 H 0.6052 0.2380 0.9134 0.048 Uiso 1 1 calc R C .
C14 C 0.5965(2) 0.1172(6) 0.8409(3) 0.0455(14) Uani 1 1 d . C .
H14 H 0.5778 0.0472 0.8428 0.055 Uiso 1 1 calc R . .
C15 C 0.6080(2) 0.1047(6) 0.7966(3) 0.0535(16) Uani 1 1 d . . .
H15 H 0.5976 0.0254 0.7683 0.064 Uiso 1 1 calc R C .
C16 C 0.6349(2) 0.2082(6) 0.7936(3) 0.0458(14) Uani 1 1 d . C .
H16 H 0.6437 0.1978 0.7641 0.055 Uiso 1 1 calc R . .
C17 C 0.63769(15) 0.5431(5) 0.7451(2) 0.0208(9) Uani 1 1 d . . .
C18 C 0.59334(15) 0.5782(5) 0.7302(2) 0.0231(9) Uani 1 1 d . C .
H18 H 0.5853 0.5485 0.7589 0.028 Uiso 1 1 calc R . .
C19 C 0.56041(15) 0.6561(5) 0.6740(2) 0.0225(9) Uani 1 1 d . . .
C20 C 0.57386(15) 0.6984(5) 0.63298(19) 0.0215(9) Uani 1 1 d . C .
C21 C 0.61639(15) 0.6544(5) 0.6438(2) 0.0225(9) Uani 1 1 d . . .
C22 C 0.64858(15) 0.5776(5) 0.70097(19) 0.0198(9) Uani 1 1 d . C .
H22 H 0.6782 0.5485 0.7099 0.024 Uiso 1 1 calc R . .
C23 C 0.50994(15) 0.6775(5) 0.6534(2) 0.0254(10) Uani 1 1 d . C .
H23A H 0.5024 0.7789 0.6477 0.030 Uiso 1 1 calc R . .
H23B H 0.5075 0.6420 0.6886 0.030 Uiso 1 1 calc R . .
C24 C 0.62573(14) 0.6801(5) 0.5926(2) 0.0223(9) Uani 1 1 d . C .
H24A H 0.6585 0.6490 0.6103 0.027 Uiso 1 1 calc R . .
H24B H 0.6236 0.7819 0.5835 0.027 Uiso 1 1 calc R . .
C25 C 0.59013(14) 0.6023(5) 0.5286(2) 0.0190(8) Uani 1 1 d . . .
C26 C 0.58389(16) 0.4593(5) 0.5305(2) 0.0270(10) Uani 1 1 d . C .
H26 H 0.6030 0.4107 0.5714 0.032 Uiso 1 1 calc R . .
C27 C 0.55018(16) 0.3860(6) 0.4736(2) 0.0284(10) Uani 1 1 d . . .
H27 H 0.5474 0.2872 0.4751 0.034 Uiso 1 1 calc R C .
C28 C 0.52048(16) 0.4582(5) 0.4145(2) 0.0264(10) Uani 1 1 d . . .
H28 H 0.4961 0.4092 0.3759 0.032 Uiso 1 1 calc R . .
C29 C 0.47399(14) 0.6007(5) 0.5887(2) 0.0208(9) Uani 1 1 d . . .
C30 C 0.56150(14) 0.6712(5) 0.46802(19) 0.0178(8) Uani 1 1 d . . .
C31 C 0.60482(17) 0.8428(5) 0.4552(3) 0.0298(11) Uani 1 1 d . C .
H31A H 0.5962 0.8001 0.4133 0.036 Uiso 1 1 calc R . .
H31B H 0.6356 0.8022 0.4921 0.036 Uiso 1 1 calc R . .
C32 C 0.6094(2) 1.0008(6) 0.4530(3) 0.0439(14) Uani 1 1 d D . .
H32A H 0.6125 1.0393 0.4922 0.053 Uiso 1 1 calc R D 1
H32B H 0.6403 1.0183 0.4599 0.053 Uiso 1 1 calc R D 1
C33B C 0.5732(16) 1.088(7) 0.396(3) 0.062(4) Uani 0.27 1 d PD E 1
H33D H 0.5764 1.0754 0.3594 0.093 Uiso 0.27 1 calc PR E 1
H33E H 0.5784 1.1871 0.4088 0.093 Uiso 0.27 1 calc PR E 1
H33F H 0.5411 1.0598 0.3810 0.093 Uiso 0.27 1 calc PR E 1
C33A C 0.5660(5) 1.058(2) 0.3913(11) 0.062(4) Uani 0.73 1 d PD E 2
H33A H 0.5388 1.0516 0.3938 0.093 Uiso 0.73 1 calc PR E 2
H33B H 0.5592 1.0038 0.3533 0.093 Uiso 0.73 1 calc PR E 2
H33C H 0.5715 1.1564 0.3861 0.093 Uiso 0.73 1 calc PR E 2
C34 C 0.5378(2) 0.9227(6) 0.5912(3) 0.0420(14) Uani 1 1 d . C .
H34A H 0.5371 0.9251 0.6304 0.050 Uiso 1 1 calc R . .
H34B H 0.5069 0.9600 0.5531 0.050 Uiso 1 1 calc R . .
C35 C 0.5768(2) 1.0130(7) 0.6036(3) 0.0468(15) Uani 1 1 d . . .
H35A H 0.5786 1.0076 0.5655 0.056 Uiso 1 1 calc R . .
H35B H 0.6076 0.9795 0.6433 0.056 Uiso 1 1 calc R . .
C36 C 0.5683(2) 1.1667(7) 0.6140(3) 0.0502(15) Uani 1 1 d . . .
H36A H 0.5410 1.2051 0.5720 0.075 Uiso 1 1 calc R . .
H36B H 0.5969 1.2223 0.6294 0.075 Uiso 1 1 calc R . .
H36C H 0.5616 1.1699 0.6470 0.075 Uiso 1 1 calc R . .
C37 C 0.8286(2) 0.2694(7) 0.6724(3) 0.0479(14) Uani 1 1 d . . .
H37 H 0.8485 0.2699 0.7194 0.058 Uiso 1 1 calc R . .
C38 C 0.83163(17) 0.3625(6) 0.6305(2) 0.0357(11) Uani 1 1 d . . .
H38 H 0.8540 0.4367 0.6445 0.043 Uiso 1 1 calc R . .
C39 C 0.79516(19) 0.3246(6) 0.5638(3) 0.0369(12) Uani 1 1 d . . .
H39 H 0.7891 0.3693 0.5255 0.044 Uiso 1 1 calc R . .
C40 C 0.7696(2) 0.2094(6) 0.5642(3) 0.0463(14) Uani 1 1 d . . .
H40 H 0.7433 0.1636 0.5264 0.056 Uiso 1 1 calc R . .
C41 C 0.7899(2) 0.1745(6) 0.6306(4) 0.0531(17) Uani 1 1 d . . .
H41 H 0.7798 0.1006 0.6452 0.064 Uiso 1 1 calc R . .
C42 C 0.75827(15) 0.5674(5) 0.6402(2) 0.0238(9) Uani 1 1 d . . .
C43 C 0.74667(16) 0.4588(5) 0.6688(2) 0.0283(10) Uani 1 1 d . . .
H43 H 0.7621 0.4431 0.7147 0.034 Uiso 1 1 calc R . .
C44 C 0.70812(16) 0.3794(6) 0.6163(2) 0.0305(10) Uani 1 1 d . . .
H44 H 0.6934 0.3008 0.6210 0.037 Uiso 1 1 calc R . .
C45 C 0.69539(17) 0.4379(5) 0.5557(2) 0.0331(11) Uani 1 1 d . . .
H45 H 0.6705 0.4055 0.5128 0.040 Uiso 1 1 calc R . .
C46 C 0.72629(15) 0.5534(5) 0.5700(2) 0.0277(10) Uani 1 1 d . . .
H46 H 0.7257 0.6108 0.5385 0.033 Uiso 1 1 calc R . .
C47 C 0.77974(17) 0.8358(5) 0.7027(2) 0.0276(10) Uani 1 1 d . . .
C48 C 0.73205(16) 0.8750(5) 0.6565(3) 0.0343(10) Uani 1 1 d . . .
H48 H 0.7127 0.8232 0.6165 0.041 Uiso 1 1 calc R . .
C49 C 0.7126(2) 0.9875(6) 0.6677(3) 0.0430(13) Uani 1 1 d . . .
H49 H 0.6800 1.0117 0.6361 0.052 Uiso 1 1 calc R . .
C50 C 0.7406(2) 1.0645(6) 0.7249(3) 0.0477(15) Uani 1 1 d . . .
H50 H 0.7274 1.1431 0.7323 0.057 Uiso 1 1 calc R . .
C51 C 0.7877(2) 1.0279(6) 0.7715(3) 0.0508(15) Uani 1 1 d . . .
H51 H 0.8068 1.0805 0.8113 0.061 Uiso 1 1 calc R . .
C52 C 0.8072(2) 0.9134(6) 0.7602(3) 0.0445(13) Uani 1 1 d . . .
H52 H 0.8397 0.8886 0.7923 0.053 Uiso 1 1 calc R . .
C53 C 0.85284(15) 0.6178(5) 0.7586(2) 0.0245(9) Uani 1 1 d . . .
C54 C 0.84668(16) 0.5788(5) 0.8068(2) 0.0264(10) Uani 1 1 d . . .
H54 H 0.8179 0.6035 0.8014 0.032 Uiso 1 1 calc R . .
C55 C 0.88171(15) 0.5043(5) 0.8629(2) 0.0241(9) Uani 1 1 d . . .
C56 C 0.92304(16) 0.4674(6) 0.8682(2) 0.0258(9) Uani 1 1 d . . .
C57 C 0.93276(15) 0.5170(5) 0.8248(2) 0.0233(9) Uani 1 1 d . . .
C58 C 0.89671(15) 0.5915(5) 0.7691(2) 0.0253(10) Uani 1 1 d . . .
H58 H 0.9021 0.6245 0.7380 0.030 Uiso 1 1 calc R . .
C59 C 0.98188(15) 0.4998(5) 0.8387(2) 0.0256(10) Uani 1 1 d . . .
H59A H 0.9891 0.3988 0.8404 0.031 Uiso 1 1 calc R . .
H59B H 0.9817 0.5431 0.8025 0.031 Uiso 1 1 calc R . .
C60 C 1.02044(14) 0.5688(5) 0.9043(2) 0.0217(9) Uani 1 1 d . . .
C61 C 1.01803(17) 0.7127(5) 0.9113(2) 0.0282(10) Uani 1 1 d . . .
H61 H 0.9940 0.7667 0.8746 0.034 Uiso 1 1 calc R . .
C62 C 1.05050(16) 0.7776(6) 0.9714(2) 0.0303(10) Uani 1 1 d . . .
H62 H 1.0492 0.8763 0.9754 0.036 Uiso 1 1 calc R . .
C63 C 1.08464(16) 0.6997(5) 1.0255(2) 0.0280(10) Uani 1 1 d . . .
H63 H 1.1061 0.7450 1.0668 0.034 Uiso 1 1 calc R . .
C64 C 1.08811(15) 0.5552(5) 1.0206(2) 0.0248(9) Uani 1 1 d . . .
C65 C 1.05658(15) 0.4920(5) 0.9590(2) 0.0205(9) Uani 1 1 d . . .
C66 C 0.87699(15) 0.4694(5) 0.9179(2) 0.0251(9) Uani 1 1 d . . .
H66A H 0.8833 0.3683 0.9285 0.030 Uiso 1 1 calc R . .
H66B H 0.8439 0.4891 0.9031 0.030 Uiso 1 1 calc R . .
C67 C 1.09959(18) 0.3108(5) 0.9510(3) 0.0320(11) Uani 1 1 d . . .
H67A H 1.1298 0.3461 0.9911 0.038 Uiso 1 1 calc R . .
H67B H 1.0956 0.3522 0.9117 0.038 Uiso 1 1 calc R . .
C68 C 1.1008(2) 0.1516(6) 0.9482(3) 0.0396(13) Uani 1 1 d . . .
H68A H 1.1308 0.1226 0.9545 0.047 Uiso 1 1 calc R . .
H68B H 1.1011 0.1118 0.9851 0.047 Uiso 1 1 calc R . .
C69 C 1.0594(2) 0.0930(7) 0.8847(4) 0.0542(17) Uani 1 1 d . . .
H69A H 1.0296 0.1211 0.8781 0.081 Uiso 1 1 calc R . .
H69B H 1.0616 -0.0096 0.8859 0.081 Uiso 1 1 calc R . .
H69C H 1.0597 0.1287 0.8481 0.081 Uiso 1 1 calc R . .
C70 C 0.96118(18) 0.2457(6) 0.9074(3) 0.0371(12) Uani 1 1 d . . .
H70A H 0.9937 0.2110 0.9424 0.044 Uiso 1 1 calc R . .
H70B H 0.9577 0.2449 0.8651 0.044 Uiso 1 1 calc R . .
C71 C 0.92585(19) 0.1490(7) 0.9021(3) 0.0440(14) Uani 1 1 d . . .
H71A H 0.8932 0.1781 0.8650 0.053 Uiso 1 1 calc R . .
H71B H 0.9278 0.1522 0.9433 0.053 Uiso 1 1 calc R . .
C72 C 0.9354(2) -0.0002(7) 0.8903(3) 0.0498(15) Uani 1 1 d . . .
H72E H 0.9313 -0.0043 0.8480 0.075 Uiso 1 1 calc R . .
H72F H 0.9129 -0.0648 0.8892 0.075 Uiso 1 1 calc R . .
H72G H 0.9682 -0.0272 0.9262 0.075 Uiso 1 1 calc R . .
O1 O 0.54295(10) 0.7788(4) 0.57781(14) 0.0252(7) Uani 1 1 d . . .
O2 O 0.56790(10) 0.8145(3) 0.46445(14) 0.0212(6) Uani 1 1 d . . .
O3 O 0.95682(11) 0.3894(4) 0.92279(15) 0.0277(7) Uani 1 1 d . . .
O4 O 1.05982(10) 0.3490(3) 0.95254(15) 0.0236(7) Uani 1 1 d . . .
P1 P 0.68240(4) 0.46160(13) 0.82402(5) 0.0212(2) Uani 1 1 d . C .
P2 P 0.80485(4) 0.69688(13) 0.68168(5) 0.0237(2) Uani 1 1 d . . .
Fe1 Fe 0.73102(2) 0.77572(7) 0.89764(3) 0.02569(15) Uani 1 1 d . C .
Fe2 Fe 0.76559(2) 0.37607(7) 0.61193(3) 0.02564(15) Uani 1 1 d . . .
B1 B 0.73617(19) 0.3834(7) 0.8308(3) 0.0330(12) Uani 1 1 d . . .
H1A H 0.7252 0.3097 0.7975 0.050 Uiso 1 1 calc R C .
H1B H 0.7585 0.3434 0.8750 0.050 Uiso 1 1 calc R . .
H1C H 0.7523 0.4571 0.8234 0.050 Uiso 1 1 calc R . .
B2 B 0.8232(2) 0.7767(7) 0.6294(3) 0.0345(12) Uani 1 1 d . . .
H2C H 0.8449 0.8556 0.6533 0.052 Uiso 0.50 1 calc PR . .
H2D H 0.7947 0.8099 0.5873 0.052 Uiso 0.50 1 calc PR . .
H2E H 0.8394 0.7055 0.6208 0.052 Uiso 0.50 1 calc PR . .
H2F H 0.8078 0.7250 0.5877 0.052 Uiso 0.50 1 calc PR . .
H2G H 0.8580 0.7708 0.6536 0.052 Uiso 0.50 1 calc PR . .
H2H H 0.8133 0.8752 0.6201 0.052 Uiso 0.50 1 calc PR . .
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'
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'
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'
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
Cl2A C80A Cl1A 110.2(6) . .
Cl2A C80A H80A 109.6 . .
Cl1A C80A H80A 109.6 . .
Cl2A C80A H80B 109.6 . .
Cl1A C80A H80B 109.6 . .
H80A C80A H80B 108.1 . .
Cl2B C80B Cl1B 102.6(9) . .
Cl2B C80B H80C 111.2 . .
Cl1B C80B H80C 111.2 . .
Cl2B C80B H80D 111.2 . .
Cl1B C80B H80D 111.2 . .
H80C C80B H80D 109.2 . .
C2B C1 C5A 94.5(8) . .
C5A C1 C2A 105.0(6) . .
C2B C1 C5B 110.5(10) . .
C2A C1 C5B 120.1(7) . .
C2B C1 P1 135.3(8) . .
C5A C1 P1 129.5(5) . .
C2A C1 P1 125.4(4) . .
C5B C1 P1 114.0(6) . .
C2B C1 Fe1 73.0(8) . .
C5A C1 Fe1 68.4(4) . .
C2A C1 Fe1 68.5(4) . .
C5B C1 Fe1 72.0(7) . .
P1 C1 Fe1 125.5(2) . .
C3A C2A C1 106.8(6) . .
C3A C2A Fe1 69.8(4) . .
C1 C2A Fe1 67.8(4) . .
C3A C2A H2A 126.6 . .
C1 C2A H2A 126.6 . .
Fe1 C2A H2A 127.4 . .
C4A C3A C2A 109.2(7) . .
C4A C3A Fe1 69.6(4) . .
C2A C3A Fe1 69.4(4) . .
C4A C3A H3A 125.4 . .
C2A C3A H3A 125.4 . .
Fe1 C3A H3A 127.2 . .
C3A C4A C5A 107.9(6) . .
C3A C4A Fe1 70.3(4) . .
C5A C4A Fe1 67.6(4) . .
C3A C4A H4A 126.1 . .
C5A C4A H4A 126.1 . .
Fe1 C4A H4A 127.6 . .
C1 C5A C4A 111.0(6) . .
C1 C5A Fe1 71.1(4) . .
C4A C5A Fe1 70.8(4) . .
C1 C5A H5A 124.5 . .
C4A C5A H5A 124.5 . .
Fe1 C5A H5A 125.2 . .
C3B C4B C5B 110.2(11) . .
C3B C4B Fe1 69.0(8) . .
C5B C4B Fe1 71.9(8) . .
C3B C4B H4B 124.9 . .
C5B C4B H4B 124.9 . .
Fe1 C4B H4B 125.8 . .
C4B C5B C1 100.1(10) . .
C4B C5B Fe1 68.7(8) . .
C1 C5B Fe1 63.7(6) . .
C4B C5B H5B 130.0 . .
C1 C5B H5B 130.0 . .
Fe1 C5B H5B 128.9 . .
C4B C3B C2B 108.4(12) . .
C4B C3B Fe1 72.1(9) . .
C2B C3B Fe1 69.0(8) . .
C4B C3B H3B 125.8 . .
C2B C3B H3B 125.8 . .
Fe1 C3B H3B 124.7 . .
C1 C2B C3B 110.6(11) . .
C1 C2B Fe1 71.1(8) . .
C3B C2B Fe1 70.5(8) . .
C1 C2B H2B 124.7 . .
C3B C2B H2B 124.7 . .
Fe1 C2B H2B 125.2 . .
C10A C6 C7B 120.3(9) . .
C10A C6 C7A 110.1(9) . .
C7B C6 C10B 107.6(9) . .
C7A C6 C10B 96.7(8) . .
C10A C6 Fe1 71.6(6) . .
C7B C6 Fe1 68.1(6) . .
C7A C6 Fe1 71.3(6) . .
C10B C6 Fe1 68.5(6) . .
C10A C6 H6 124.9 . .
C7B C6 H6 113.9 . .
C7A C6 H6 124.9 . .
C10B C6 H6 138.3 . .
Fe1 C6 H6 123.8 . .
C8A C7A C6 108.0(11) . .
C8A C7A Fe1 71.5(7) . .
C6 C7A Fe1 68.0(6) . .
C8A C7A H7A 126.0 . .
C6 C7A H7A 126.0 . .
Fe1 C7A H7A 126.0 . .
C7A C8A C9A 106.9(11) . .
C7A C8A Fe1 70.0(7) . .
C9A C8A Fe1 68.2(7) . .
C7A C8A H8A 126.5 . .
C9A C8A H8A 126.5 . .
Fe1 C8A H8A 126.8 . .
C8A C9A C10A 107.6(12) . .
C8A C9A Fe1 71.8(6) . .
C10A C9A Fe1 69.2(7) . .
C8A C9A H9A 126.2 . .
C10A C9A H9A 126.2 . .
Fe1 C9A H9A 124.4 . .
C6 C10A C9A 107.3(12) . .
C6 C10A Fe1 70.6(7) . .
C9A C10A Fe1 69.5(7) . .
C6 C10A H10A 126.4 . .
C9A C10A H10A 126.4 . .
Fe1 C10A H10A 125.2 . .
C6 C7B C8B 108.8(11) . .
C6 C7B Fe1 71.4(7) . .
C8B C7B Fe1 67.9(8) . .
C6 C7B H7B 125.6 . .
C8B C7B H7B 125.6 . .
Fe1 C7B H7B 126.7 . .
C9B C8B C7B 109.5(12) . .
C9B C8B Fe1 72.2(8) . .
C7B C8B Fe1 70.1(8) . .
C9B C8B H8B 125.2 . .
C7B C8B H8B 125.2 . .
Fe1 C8B H8B 124.0 . .
C8B C9B C10B 108.0(13) . .
C8B C9B Fe1 67.0(8) . .
C10B C9B Fe1 69.0(8) . .
C8B C9B H9B 126.0 . .
C10B C9B H9B 126.0 . .
Fe1 C9B H9B 129.6 . .
C9B C10B C6 105.9(13) . .
C9B C10B Fe1 69.1(8) . .
C6 C10B Fe1 68.9(6) . .
C9B C10B H10B 127.1 . .
C6 C10B H10B 127.1 . .
Fe1 C10B H10B 126.4 . .
C16 C11 C12 118.7(4) . .
C16 C11 P1 118.7(3) . .
C12 C11 P1 122.6(4) . .
C13 C12 C11 120.4(5) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C14 C13 C12 120.6(5) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C15 119.6(5) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C14 C15 C16 119.8(6) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C11 C16 C15 120.8(5) . .
C11 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C18 C17 C22 119.8(4) . .
C18 C17 P1 119.7(3) . .
C22 C17 P1 120.4(3) . .
C17 C18 C19 121.3(4) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C18 C19 C20 117.5(4) . .
C18 C19 C23 120.7(4) . .
C20 C19 C23 121.3(4) . .
O1 C20 C21 118.2(4) . .
O1 C20 C19 119.5(4) . .
C21 C20 C19 122.1(4) . .
C20 C21 C22 118.4(4) . .
C20 C21 C24 120.7(4) . .
C22 C21 C24 120.8(4) . .
C17 C22 C21 120.5(4) . .
C17 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C19 C23 C29 110.8(3) . .
C19 C23 H23A 109.5 . .
C29 C23 H23A 109.5 . .
C19 C23 H23B 109.5 . .
C29 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
C21 C24 C25 111.6(3) . .
C21 C24 H24A 109.3 . .
C25 C24 H24A 109.3 . .
C21 C24 H24B 109.3 . .
C25 C24 H24B 109.3 . .
H24A C24 H24B 108.0 . .
C26 C25 C30 118.4(4) . .
C26 C25 C24 119.4(4) . .
C30 C25 C24 122.1(4) . .
C27 C26 C25 121.1(4) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C26 C27 C28 119.4(5) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C29 C28 C27 120.6(4) 2_656 .
C29 C28 H28 119.7 2_656 .
C27 C28 H28 119.7 . .
C28 C29 C30 119.1(4) 2_656 2_656
C28 C29 C23 118.6(4) 2_656 .
C30 C29 C23 122.1(4) 2_656 .
C29 C30 C25 121.3(4) 2_656 .
C29 C30 O2 119.2(4) 2_656 .
C25 C30 O2 119.5(4) . .
O2 C31 C32 108.1(4) . .
O2 C31 H31A 110.1 . .
C32 C31 H31A 110.1 . .
O2 C31 H31B 110.1 . .
C32 C31 H31B 110.1 . .
H31A C31 H31B 108.4 . .
C33B C32 C31 123(3) . .
C33A C32 C31 109.8(9) . .
C33B C32 H32A 106.6 . .
C33A C32 H32A 110.3 . .
C31 C32 H32A 106.6 . .
C33B C32 H32B 106.6 . .
C33A C32 H32B 116.6 . .
C31 C32 H32B 106.6 . .
H32A C32 H32B 106.5 . .
C32 C33B H33D 109.5 . .
C32 C33B H33E 109.5 . .
C32 C33B H33F 109.5 . .
C32 C33A H33A 109.5 . .
C32 C33A H33B 109.5 . .
H33A C33A H33B 109.5 . .
C32 C33A H33C 109.5 . .
H33A C33A H33C 109.5 . .
H33B C33A H33C 109.5 . .
O1 C34 C35 112.4(4) . .
O1 C34 H34A 109.1 . .
C35 C34 H34A 109.1 . .
O1 C34 H34B 109.1 . .
C35 C34 H34B 109.1 . .
H34A C34 H34B 107.9 . .
C34 C35 C36 110.5(5) . .
C34 C35 H35A 109.5 . .
C36 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 108.1 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C41 107.3(5) . .
C38 C37 Fe2 69.6(3) . .
C41 C37 Fe2 69.1(3) . .
C38 C37 H37 126.3 . .
C41 C37 H37 126.3 . .
Fe2 C37 H37 126.5 . .
C37 C38 C39 107.8(5) . .
C37 C38 Fe2 69.8(3) . .
C39 C38 Fe2 69.3(3) . .
C37 C38 H38 126.1 . .
C39 C38 H38 126.1 . .
Fe2 C38 H38 126.4 . .
C40 C39 C38 108.5(5) . .
C40 C39 Fe2 69.7(3) . .
C38 C39 Fe2 69.9(3) . .
C40 C39 H39 125.8 . .
C38 C39 H39 125.8 . .
Fe2 C39 H39 126.3 . .
C41 C40 C39 108.0(6) . .
C41 C40 Fe2 69.9(3) . .
C39 C40 Fe2 69.8(3) . .
C41 C40 H40 126.0 . .
C39 C40 H40 126.0 . .
Fe2 C40 H40 126.0 . .
C40 C41 C37 108.4(5) . .
C40 C41 Fe2 69.7(3) . .
C37 C41 Fe2 69.8(3) . .
C40 C41 H41 125.8 . .
C37 C41 H41 125.8 . .
Fe2 C41 H41 126.2 . .
C46 C42 C43 107.5(4) . .
C46 C42 P2 124.0(3) . .
C43 C42 P2 128.5(3) . .
C46 C42 Fe2 69.7(3) . .
C43 C42 Fe2 69.7(3) . .
P2 C42 Fe2 124.6(2) . .
C44 C43 C42 107.9(4) . .
C44 C43 Fe2 70.1(3) . .
C42 C43 Fe2 68.8(2) . .
C44 C43 H43 126.0 . .
C42 C43 H43 126.0 . .
Fe2 C43 H43 126.6 . .
C45 C44 C43 108.2(4) . .
C45 C44 Fe2 69.8(3) . .
C43 C44 Fe2 69.2(2) . .
C45 C44 H44 125.9 . .
C43 C44 H44 125.9 . .
Fe2 C44 H44 126.7 . .
C44 C45 C46 108.5(4) . .
C44 C45 Fe2 69.8(3) . .
C46 C45 Fe2 68.9(3) . .
C44 C45 H45 125.7 . .
C46 C45 H45 125.7 . .
Fe2 C45 H45 127.2 . .
C45 C46 C42 107.9(4) . .
C45 C46 Fe2 70.2(3) . .
C42 C46 Fe2 69.2(3) . .
C45 C46 H46 126.0 . .
C42 C46 H46 126.0 . .
Fe2 C46 H46 126.1 . .
C52 C47 C48 118.3(5) . .
C52 C47 P2 122.4(4) . .
C48 C47 P2 119.1(4) . .
C49 C48 C47 121.2(5) . .
C49 C48 H48 119.4 . .
C47 C48 H48 119.4 . .
C50 C49 C48 119.8(5) . .
C50 C49 H49 120.1 . .
C48 C49 H49 120.1 . .
C49 C50 C51 120.2(6) . .
C49 C50 H50 119.9 . .
C51 C50 H50 119.9 . .
C50 C51 C52 119.8(5) . .
C50 C51 H51 120.1 . .
C52 C51 H51 120.1 . .
C47 C52 C51 120.7(5) . .
C47 C52 H52 119.7 . .
C51 C52 H52 119.7 . .
C54 C53 C58 119.2(4) . .
C54 C53 P2 121.4(3) . .
C58 C53 P2 119.4(3) . .
C53 C54 C55 121.5(4) . .
C53 C54 H54 119.2 . .
C55 C54 H54 119.2 . .
C54 C55 C56 117.5(4) . .
C54 C55 C66 122.2(4) . .
C56 C55 C66 120.3(4) . .
O3 C56 C57 120.1(4) . .
O3 C56 C55 117.1(4) . .
C57 C56 C55 122.5(4) . .
C56 C57 C58 117.8(4) . .
C56 C57 C59 121.9(4) . .
C58 C57 C59 120.2(4) . .
C57 C58 C53 120.7(4) . .
C57 C58 H58 119.6 . .
C53 C58 H58 119.6 . .
C60 C59 C57 110.6(3) . .
C60 C59 H59A 109.5 . .
C57 C59 H59A 109.5 . .
C60 C59 H59B 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 108.1 . .
C61 C60 C65 118.6(4) . .
C61 C60 C59 118.8(4) . .
C65 C60 C59 122.6(4) . .
C62 C61 C60 120.5(5) . .
C62 C61 H61 119.8 . .
C60 C61 H61 119.8 . .
C63 C62 C61 120.3(5) . .
C63 C62 H62 119.9 . .
C61 C62 H62 119.9 . .
C62 C63 C64 121.0(5) . .
C62 C63 H63 119.5 . .
C64 C63 H63 119.5 . .
C65 C64 C63 118.2(4) . .
C65 C64 C66 121.6(4) . 2_757
C63 C64 C66 120.0(4) . 2_757
O4 C65 C64 119.3(4) . .
O4 C65 C60 119.2(4) . .
C64 C65 C60 121.4(4) . .
C55 C66 C64 110.8(4) . 2_757
C55 C66 H66A 109.5 . .
C64 C66 H66A 109.5 2_757 .
C55 C66 H66B 109.5 . .
C64 C66 H66B 109.5 2_757 .
H66A C66 H66B 108.1 . .
O4 C67 C68 107.8(4) . .
O4 C67 H67A 110.1 . .
C68 C67 H67A 110.1 . .
O4 C67 H67B 110.1 . .
C68 C67 H67B 110.1 . .
H67A C67 H67B 108.5 . .
C69 C68 C67 112.9(5) . .
C69 C68 H68A 109.0 . .
C67 C68 H68A 109.0 . .
C69 C68 H68B 109.0 . .
C67 C68 H68B 109.0 . .
H68A C68 H68B 107.8 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
O3 C70 C71 114.0(4) . .
O3 C70 H70A 108.8 . .
C71 C70 H70A 108.8 . .
O3 C70 H70B 108.8 . .
C71 C70 H70B 108.8 . .
H70A C70 H70B 107.7 . .
C70 C71 C72 109.9(5) . .
C70 C71 H71A 109.7 . .
C72 C71 H71A 109.7 . .
C70 C71 H71B 109.7 . .
C72 C71 H71B 109.7 . .
H71A C71 H71B 108.2 . .
C71 C72 H72E 109.5 . .
C71 C72 H72F 109.5 . .
H72E C72 H72F 109.5 . .
C71 C72 H72G 109.5 . .
H72E C72 H72G 109.5 . .
H72F C72 H72G 109.5 . .
C20 O1 C34 115.1(4) . .
C30 O2 C31 112.3(3) . .
C56 O3 C70 114.0(4) . .
C65 O4 C67 113.3(3) . .
C1 P1 C17 104.9(2) . .
C1 P1 C11 106.0(2) . .
C17 P1 C11 103.8(2) . .
C1 P1 B1 114.9(2) . .
C17 P1 B1 115.2(2) . .
C11 P1 B1 111.0(2) . .
C42 P2 C53 106.2(2) . .
C42 P2 C47 104.4(2) . .
C53 P2 C47 107.0(2) . .
C42 P2 B2 115.1(2) . .
C53 P2 B2 115.3(2) . .
C47 P2 B2 108.1(2) . .
C8B Fe1 C5A 161.3(4) . .
C8B Fe1 C7B 42.0(5) . .
C5A Fe1 C7B 156.2(4) . .
C8B Fe1 C1 150.2(3) . .
C5A Fe1 C1 40.5(3) . .
C7B Fe1 C1 117.5(3) . .
C8B Fe1 C4A 120.1(4) . .
C5A Fe1 C4A 41.6(3) . .
C7B Fe1 C4A 155.8(5) . .
C1 Fe1 C4A 69.8(3) . .
C8B Fe1 C2A 110.4(4) . .
C5A Fe1 C2A 69.8(3) . .
C7B Fe1 C2A 99.9(4) . .
C1 Fe1 C2A 43.7(3) . .
C4A Fe1 C2A 68.8(3) . .
C8B Fe1 C10B 70.3(6) . .
C5A Fe1 C10B 114.6(5) . .
C7B Fe1 C10B 70.3(7) . .
C1 Fe1 C10B 130.0(4) . .
C4A Fe1 C10B 124.5(5) . .
C2A Fe1 C10B 165.1(4) . .
C8B Fe1 C9B 40.8(4) . .
C5A Fe1 C9B 130.6(5) . .
C7B Fe1 C9B 69.6(5) . .
C1 Fe1 C9B 168.8(4) . .
C4A Fe1 C9B 107.5(5) . .
C2A Fe1 C9B 146.5(4) . .
C10B Fe1 C9B 41.8(4) . .
C8B Fe1 C3A 98.5(4) . .
C5A Fe1 C3A 69.0(3) . .
C7B Fe1 C3A 117.8(5) . .
C1 Fe1 C3A 70.8(3) . .
C4A Fe1 C3A 40.1(3) . .
C2A Fe1 C3A 40.8(3) . .
C10B Fe1 C3A 153.7(4) . .
C9B Fe1 C3A 114.7(4) . .
C8B Fe1 C6 69.8(4) . .
C5A Fe1 C6 126.8(3) . .
C7B Fe1 C6 40.5(5) . .
C1 Fe1 C6 109.1(2) . .
C4A Fe1 C6 162.9(2) . .
C2A Fe1 C6 123.0(3) . .
C10B Fe1 C6 42.5(4) . .
C9B Fe1 C6 70.0(4) . .
C3A Fe1 C6 156.8(2) . .
C8B Fe1 C2B 121.2(6) . .
C5A Fe1 C2B 57.6(5) . .
C7B Fe1 C2B 111.8(5) . .
C1 Fe1 C2B 35.9(5) . .
C4A Fe1 C2B 59.2(5) . .
C2A Fe1 C2B 12.3(4) . .
C10B Fe1 C2B 165.8(6) . .
C9B Fe1 C2B 152.4(6) . .
C3A Fe1 C2B 38.8(6) . .
C6 Fe1 C2B 130.1(5) . .
C8B Fe1 C10A 78.3(5) . .
C5A Fe1 C10A 109.2(5) . .
C7B Fe1 C10A 71.5(6) . .
C1 Fe1 C10A 120.0(4) . .
C4A Fe1 C10A 126.9(5) . .
C2A Fe1 C10A 156.5(4) . .
C10B Fe1 C10A 10.4(5) . .
C9B Fe1 C10A 52.2(5) . .
C3A Fe1 C10A 162.3(4) . .
C6 Fe1 C10A 37.9(4) . .
C2B Fe1 C10A 155.4(6) . .
C42 Fe2 C46 41.18(17) . .
C42 Fe2 C43 41.57(18) . .
C46 Fe2 C43 69.27(19) . .
C42 Fe2 C40 166.2(2) . .
C46 Fe2 C40 127.0(2) . .
C43 Fe2 C40 150.2(2) . .
C42 Fe2 C39 129.0(2) . .
C46 Fe2 C39 108.1(2) . .
C43 Fe2 C39 168.1(2) . .
C40 Fe2 C39 40.6(2) . .
C42 Fe2 C41 152.7(2) . .
C46 Fe2 C41 164.4(3) . .
C43 Fe2 C41 117.6(2) . .
C40 Fe2 C41 40.4(3) . .
C39 Fe2 C41 68.1(2) . .
C42 Fe2 C38 109.1(2) . .
C46 Fe2 C38 119.2(2) . .
C43 Fe2 C38 129.5(2) . .
C40 Fe2 C38 68.6(2) . .
C39 Fe2 C38 40.8(2) . .
C41 Fe2 C38 68.5(2) . .
C42 Fe2 C37 119.1(2) . .
C46 Fe2 C37 153.2(2) . .
C43 Fe2 C37 108.4(2) . .
C40 Fe2 C37 68.7(3) . .
C39 Fe2 C37 68.4(2) . .
C41 Fe2 C37 41.1(3) . .
C38 Fe2 C37 40.6(2) . .
C42 Fe2 C44 69.2(2) . .
C46 Fe2 C44 68.8(2) . .
C43 Fe2 C44 40.66(19) . .
C40 Fe2 C44 116.2(2) . .
C39 Fe2 C44 150.3(2) . .
C41 Fe2 C44 106.5(2) . .
C38 Fe2 C44 166.7(2) . .
C37 Fe2 C44 127.7(2) . .
C42 Fe2 C45 68.92(19) . .
C46 Fe2 C45 40.86(19) . .
C43 Fe2 C45 68.42(19) . .
C40 Fe2 C45 106.4(2) . .
C39 Fe2 C45 117.7(2) . .
C41 Fe2 C45 126.2(2) . .
C38 Fe2 C45 152.4(2) . .
C37 Fe2 C45 165.0(2) . .
C44 Fe2 C45 40.46(19) . .
P1 B1 H1A 109.5 . .
P1 B1 H1B 109.5 . .
H1A B1 H1B 109.5 . .
P1 B1 H1C 109.5 . .
H1A B1 H1C 109.5 . .
H1B B1 H1C 109.5 . .
P2 B2 H2C 109.5 . .
P2 B2 H2D 109.5 . .
H2C B2 H2D 109.5 . .
P2 B2 H2E 109.5 . .
H2C B2 H2E 109.5 . .
H2D B2 H2E 109.5 . .
P2 B2 H2F 109.5 . .
H2C B2 H2F 141.1 . .
H2D B2 H2F 56.3 . .
H2E B2 H2F 56.3 . .
P2 B2 H2G 109.5 . .
H2C B2 H2G 56.3 . .
H2D B2 H2G 141.1 . .
H2E B2 H2G 56.3 . .
H2F B2 H2G 109.5 . .
P2 B2 H2H 109.5 . .
H2C B2 H2H 56.3 . .
H2D B2 H2H 56.3 . .
H2E B2 H2H 141.1 . .
H2F B2 H2H 109.5 . .
H2G B2 H2H 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C80A Cl2A 1.739(14) .
C80A Cl1A 1.810(12) .
C80A H80A 0.9900 .
C80A H80B 0.9900 .
C80B Cl2B 1.80(2) .
C80B Cl1B 1.91(2) .
C80B H80C 0.9900 .
C80B H80D 0.9900 .
C1 C2B 1.255(19) .
C1 C5A 1.388(9) .
C1 C2A 1.511(10) .
C1 C5B 1.576(17) .
C1 P1 1.799(5) .
C1 Fe1 2.023(5) .
C2A C3A 1.420(10) .
C2A Fe1 2.034(9) .
C2A H2A 0.9500 .
C3A C4A 1.396(9) .
C3A Fe1 2.039(7) .
C3A H3A 0.9500 .
C4A C5A 1.427(10) .
C4A Fe1 2.031(7) .
C4A H4A 0.9500 .
C5A Fe1 1.989(9) .
C5A H5A 0.9500 .
C4B C3B 1.389(18) .
C4B C5B 1.430(19) .
C4B Fe1 2.104(14) .
C4B H4B 0.9500 .
C5B Fe1 2.147(18) .
C5B H5B 0.9500 .
C3B C2B 1.421(18) .
C3B Fe1 2.065(14) .
C3B H3B 0.9500 .
C2B Fe1 2.044(17) .
C2B H2B 0.9500 .
C6 C10A 1.330(16) .
C6 C7B 1.400(18) .
C6 C7A 1.435(16) .
C6 C10B 1.480(16) .
C6 Fe1 2.042(4) .
C6 H6 0.9500 .
C7A C8A 1.382(15) .
C7A Fe1 2.086(14) .
C7A H7A 0.9500 .
C8A C9A 1.425(16) .
C8A Fe1 2.105(12) .
C8A H8A 0.9500 .
C9A C10A 1.451(15) .
C9A Fe1 2.058(12) .
C9A H9A 0.9500 .
C10A Fe1 2.054(15) .
C10A H10A 0.9500 .
C7B C8B 1.423(17) .
C7B Fe1 2.000(15) .
C7B H7B 0.9500 .
C8B C9B 1.397(17) .
C8B Fe1 1.971(14) .
C8B H8B 0.9500 .
C9B C10B 1.455(17) .
C9B Fe1 2.039(13) .
C9B H9B 0.9500 .
C10B Fe1 2.037(16) .
C10B H10B 0.9500 .
C11 C16 1.372(7) .
C11 C12 1.387(6) .
C11 P1 1.831(4) .
C12 C13 1.380(7) .
C12 H12 0.9500 .
C13 C14 1.364(8) .
C13 H13 0.9500 .
C14 C15 1.383(8) .
C14 H14 0.9500 .
C15 C16 1.386(8) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.388(6) .
C17 C22 1.394(5) .
C17 P1 1.818(4) .
C18 C19 1.394(6) .
C18 H18 0.9500 .
C19 C20 1.408(6) .
C19 C23 1.514(6) .
C20 O1 1.379(5) .
C20 C21 1.392(6) .
C21 C22 1.395(6) .
C21 C24 1.510(5) .
C22 H22 0.9500 .
C23 C29 1.527(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.521(6) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.386(7) .
C25 C30 1.394(6) .
C26 C27 1.385(7) .
C26 H26 0.9500 .
C27 C28 1.389(7) .
C27 H27 0.9500 .
C28 C29 1.381(7) 2_656
C28 H28 0.9500 .
C29 C28 1.381(7) 2_656
C29 C30 1.387(6) 2_656
C30 C29 1.387(6) 2_656
C30 O2 1.396(5) .
C31 O2 1.448(5) .
C31 C32 1.520(8) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33B 1.485(18) .
C32 C33A 1.487(11) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C33B H33F 0.9800 .
C33A H33A 0.9800 .
C33A H33B 0.9800 .
C33A H33C 0.9800 .
C34 O1 1.448(7) .
C34 C35 1.470(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.546(9) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.421(8) .
C37 C41 1.434(9) .
C37 Fe2 2.049(5) .
C37 H37 0.9500 .
C38 C39 1.424(7) .
C38 Fe2 2.047(4) .
C38 H38 0.9500 .
C39 C40 1.413(7) .
C39 Fe2 2.039(5) .
C39 H39 0.9500 .
C40 C41 1.408(9) .
C40 Fe2 2.038(5) .
C40 H40 0.9500 .
C41 Fe2 2.039(6) .
C41 H41 0.9500 .
C42 C46 1.427(6) .
C42 C43 1.442(6) .
C42 P2 1.797(5) .
C42 Fe2 2.025(5) .
C43 C44 1.420(7) .
C43 Fe2 2.038(4) .
C43 H43 0.9500 .
C44 C45 1.418(7) .
C44 Fe2 2.050(4) .
C44 H44 0.9500 .
C45 C46 1.425(7) .
C45 Fe2 2.050(5) .
C45 H45 0.9500 .
C46 Fe2 2.032(5) .
C46 H46 0.9500 .
C47 C52 1.381(7) .
C47 C48 1.398(6) .
C47 P2 1.821(5) .
C48 C49 1.379(7) .
C48 H48 0.9500 .
C49 C50 1.375(8) .
C49 H49 0.9500 .
C50 C51 1.379(9) .
C50 H50 0.9500 .
C51 C52 1.398(8) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C54 1.389(6) .
C53 C58 1.401(6) .
C53 P2 1.808(4) .
C54 C55 1.393(6) .
C54 H54 0.9500 .
C55 C56 1.398(6) .
C55 C66 1.511(6) .
C56 O3 1.380(5) .
C56 C57 1.393(6) .
C57 C58 1.399(6) .
C57 C59 1.527(6) .
C58 H58 0.9500 .
C59 C60 1.526(6) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.391(7) .
C60 C65 1.400(6) .
C61 C62 1.386(7) .
C61 H61 0.9500 .
C62 C63 1.378(7) .
C62 H62 0.9500 .
C63 C64 1.395(7) .
C63 H63 0.9500 .
C64 C65 1.395(6) .
C64 C66 1.520(6) 2_757
C65 O4 1.386(6) .
C66 C64 1.520(6) 2_757
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 O4 1.442(5) .
C67 C68 1.521(8) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C69 1.488(9) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 O3 1.454(7) .
C70 C71 1.471(8) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.527(9) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72E 0.9800 .
C72 H72F 0.9800 .
C72 H72G 0.9800 .
P1 B1 1.914(5) .
P2 B2 1.910(5) .
B1 H1A 0.9800 .
B1 H1B 0.9800 .
B1 H1C 0.9800 .
B2 H2C 0.9800 .
B2 H2D 0.9800 .
B2 H2E 0.9800 .
B2 H2F 0.9800 .
B2 H2G 0.9800 .
B2 H2H 0.9800 .
