#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:59:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178543 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/49/4064998.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_4064998
loop_
_publ_author_name
'Fitzgerald, Emma C.'
'Ladjarafi, Abdelkader'
'Brown, Neil J.'
'Collison, David'
'Costuas, Karine'
'Edge, Ruth'
'Halet, Jean-François'
'Justaud, Frédéric'
'Low, Paul J.'
'Meghezzi, Hacène'
'Roisnel, Thierry'
'Whiteley, Mark W.'
'Lapinte, Claude'
_publ_section_title
;
 Spectroscopic Evidence for Redox Isomerism in the
 1,4-Diethynylbenzene-Bridged Heterobimetallic Cation
 [{Fe(dppe)Cp*}(μ-C≡CC6H4C≡C){Mo(dppe)(η-C7H7)}]PF6
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4180
_journal_paper_doi               10.1021/om200488b
_journal_volume                  30
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C79 H74 Fe Mo P4, 1.5(C6 H6)'
_chemical_formula_sum            'C88 H83 Fe Mo P4'
_chemical_formula_weight         1416.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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             2010-09-24T18:03:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.477(2)
_cell_length_b                   24.103(2)
_cell_length_c                   31.649(4)
_cell_measurement_reflns_used    8113
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.35
_cell_measurement_wavelength     0.71073
_cell_volume                     14858(3)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999))'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.063
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            79719
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5912
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.33
_platon_squeeze_details
;
;
_refine_diff_density_max         2.232
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         16954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0677P)²+65.1397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.245
_reflns_number_gt                11075
_reflns_number_total             16954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200488b_si_002.cif
_cod_data_source_block           job2
_cod_database_code               4064998
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
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
Fe1 Fe 0.79133(4) 0.51532(3) 0.80468(3) 0.0432(2) Uani 1 1 d . . .
P1 P 0.77562(8) 0.57276(6) 0.75064(5) 0.0424(3) Uani 1 1 d . . .
P2 P 0.67773(8) 0.51970(6) 0.81140(5) 0.0439(3) Uani 1 1 d . . .
C1 C 0.8175(4) 0.4897(3) 0.8653(2) 0.0680(19) Uani 1 1 d . . .
C2 C 0.8379(4) 0.5468(3) 0.8603(2) 0.0626(18) Uani 1 1 d . . .
C3 C 0.8864(4) 0.5486(3) 0.8257(2) 0.0672(19) Uani 1 1 d . . .
C4 C 0.8942(4) 0.4930(3) 0.8095(2) 0.0677(19) Uani 1 1 d . . .
C5 C 0.8537(4) 0.4561(3) 0.8343(2) 0.0647(18) Uani 1 1 d . . .
C6 C 0.7772(5) 0.4694(5) 0.9007(3) 0.099(3) Uani 1 1 d . . .
H6A H 0.7533 0.4353 0.8924 0.149 Uiso 1 1 calc R . .
H6B H 0.7435 0.4976 0.9089 0.149 Uiso 1 1 calc R . .
H6C H 0.8077 0.4616 0.9246 0.149 Uiso 1 1 calc R . .
C7 C 0.8228(6) 0.5916(4) 0.8895(3) 0.101(3) Uani 1 1 d . . .
H7A H 0.8346 0.6271 0.8764 0.151 Uiso 1 1 calc R . .
H7B H 0.8499 0.5867 0.9154 0.151 Uiso 1 1 calc R . .
H7C H 0.7738 0.5911 0.8966 0.151 Uiso 1 1 calc R . .
C8 C 0.9283(5) 0.5961(4) 0.8127(4) 0.103(3) Uani 1 1 d . . .
H8A H 0.9 0.6297 0.8127 0.155 Uiso 1 1 calc R . .
H8B H 0.9463 0.5896 0.7842 0.155 Uiso 1 1 calc R . .
H8C H 0.9665 0.6007 0.8325 0.155 Uiso 1 1 calc R . .
C9 C 0.9413(4) 0.4759(5) 0.7744(3) 0.103(3) Uani 1 1 d . . .
H9A H 0.9414 0.5046 0.7524 0.155 Uiso 1 1 calc R . .
H9B H 0.9254 0.4408 0.7623 0.155 Uiso 1 1 calc R . .
H9C H 0.988 0.4712 0.7854 0.155 Uiso 1 1 calc R . .
C10 C 0.8524(5) 0.3955(3) 0.8316(3) 0.090(3) Uani 1 1 d . . .
H10A H 0.8218 0.3808 0.8535 0.134 Uiso 1 1 calc R . .
H10B H 0.8988 0.3809 0.8359 0.134 Uiso 1 1 calc R . .
H10C H 0.8356 0.3843 0.8037 0.134 Uiso 1 1 calc R . .
C11 C 0.6886(3) 0.5601(3) 0.7278(2) 0.0536(15) Uani 1 1 d . . .
H11A H 0.6751 0.5911 0.7091 0.064 Uiso 1 1 calc R . .
H11B H 0.6884 0.5254 0.7111 0.064 Uiso 1 1 calc R . .
C12 C 0.6384(3) 0.5554(3) 0.7651(2) 0.0606(17) Uani 1 1 d . . .
H12A H 0.5972 0.5346 0.7559 0.073 Uiso 1 1 calc R . .
H12B H 0.6235 0.5931 0.7736 0.073 Uiso 1 1 calc R . .
C13 C 0.8339(3) 0.5654(3) 0.7048(2) 0.0529(15) Uani 1 1 d . . .
C14 C 0.8927(4) 0.5974(4) 0.7020(3) 0.075(2) Uani 1 1 d . . .
H14 H 0.9006 0.626 0.722 0.09 Uiso 1 1 calc R . .
C15 C 0.9404(4) 0.5881(5) 0.6701(4) 0.102(4) Uani 1 1 d . . .
H15 H 0.9814 0.6095 0.6692 0.123 Uiso 1 1 calc R . .
C16 C 0.9292(6) 0.5489(6) 0.6403(3) 0.108(4) Uani 1 1 d . . .
H16 H 0.9623 0.5428 0.6187 0.13 Uiso 1 1 calc R . .
C17 C 0.8704(6) 0.5179(4) 0.6411(3) 0.088(3) Uani 1 1 d . . .
H17 H 0.8614 0.4913 0.6197 0.106 Uiso 1 1 calc R . .
C18 C 0.8238(4) 0.5262(3) 0.6741(2) 0.066(2) Uani 1 1 d . . .
H18 H 0.7837 0.5037 0.6753 0.079 Uiso 1 1 calc R . .
C19 C 0.7726(3) 0.6484(2) 0.7570(2) 0.0486(14) Uani 1 1 d . . .
C20 C 0.7673(4) 0.6836(3) 0.7225(2) 0.0623(18) Uani 1 1 d . . .
H20 H 0.7673 0.6688 0.6947 0.075 Uiso 1 1 calc R . .
C21 C 0.7621(4) 0.7411(3) 0.7286(3) 0.079(2) Uani 1 1 d . . .
H21 H 0.7576 0.7649 0.7048 0.095 Uiso 1 1 calc R . .
C22 C 0.7635(4) 0.7629(3) 0.7679(3) 0.077(2) Uani 1 1 d . . .
H22 H 0.7617 0.802 0.7715 0.092 Uiso 1 1 calc R . .
C23 C 0.7675(4) 0.7288(3) 0.8030(3) 0.071(2) Uani 1 1 d . . .
H23 H 0.7663 0.7441 0.8307 0.086 Uiso 1 1 calc R . .
C24 C 0.7734(4) 0.6716(3) 0.7971(2) 0.0593(17) Uani 1 1 d . . .
H24 H 0.778 0.6481 0.821 0.071 Uiso 1 1 calc R . .
C25 C 0.6261(3) 0.4562(3) 0.8162(2) 0.0504(14) Uani 1 1 d . . .
C26 C 0.6567(4) 0.4055(3) 0.8231(2) 0.0644(18) Uani 1 1 d . . .
H26 H 0.7053 0.4026 0.8226 0.077 Uiso 1 1 calc R . .
C27 C 0.6169(5) 0.3583(3) 0.8308(3) 0.093(3) Uani 1 1 d . . .
H27 H 0.6384 0.3233 0.8349 0.112 Uiso 1 1 calc R . .
C28 C 0.5470(5) 0.3626(4) 0.8322(4) 0.101(3) Uani 1 1 d . . .
H28 H 0.52 0.3309 0.8387 0.121 Uiso 1 1 calc R . .
C29 C 0.5159(5) 0.4122(4) 0.8245(4) 0.102(3) Uani 1 1 d . . .
H29 H 0.4672 0.4147 0.8245 0.122 Uiso 1 1 calc R . .
C30 C 0.5551(4) 0.4589(3) 0.8165(3) 0.073(2) Uani 1 1 d . . .
H30 H 0.5329 0.4934 0.8112 0.088 Uiso 1 1 calc R . .
C31 C 0.6399(3) 0.5582(3) 0.8565(2) 0.0529(15) Uani 1 1 d . . .
C32 C 0.6176(4) 0.5312(4) 0.8929(2) 0.068(2) Uani 1 1 d . . .
H32 H 0.619 0.4918 0.8943 0.082 Uiso 1 1 calc R . .
C33 C 0.5932(4) 0.5613(4) 0.9271(3) 0.085(3) Uani 1 1 d . . .
H33 H 0.5776 0.5426 0.9517 0.102 Uiso 1 1 calc R . .
C34 C 0.5917(4) 0.6178(5) 0.9256(3) 0.099(4) Uani 1 1 d . . .
H34 H 0.5745 0.6382 0.9489 0.119 Uiso 1 1 calc R . .
C35 C 0.6139(4) 0.6439(4) 0.8921(4) 0.092(3) Uani 1 1 d . . .
H35 H 0.6131 0.6833 0.8919 0.11 Uiso 1 1 calc R . .
C36 C 0.6386(4) 0.6159(3) 0.8568(3) 0.076(2) Uani 1 1 d . . .
H36 H 0.6544 0.6361 0.8329 0.091 Uiso 1 1 calc R . .
C37 C 0.7716(3) 0.4606(2) 0.76131(17) 0.0429(12) Uani 1 1 d . . .
C38 C 0.7616(3) 0.4269(2) 0.73395(19) 0.0498(14) Uani 1 1 d . . .
C39 C 0.7547(3) 0.3928(2) 0.69696(18) 0.0442(13) Uani 1 1 d . . .
C40 C 0.8120(3) 0.3714(3) 0.6771(2) 0.0532(15) Uani 1 1 d . . .
H40 H 0.8559 0.377 0.6895 0.064 Uiso 1 1 calc R . .
C41 C 0.8073(4) 0.3422(3) 0.6397(2) 0.0577(17) Uani 1 1 d . . .
H41 H 0.8479 0.3285 0.6267 0.069 Uiso 1 1 calc R . .
Mo1 Mo 0.72285(3) 0.21962(2) 0.497154(17) 0.05157(17) Uani 1 1 d . . .
P51 P 0.75377(9) 0.15621(6) 0.55538(5) 0.0468(4) Uani 1 1 d . . .
P52 P 0.61016(8) 0.20326(6) 0.53024(5) 0.0456(4) Uani 1 1 d . . .
C51 C 0.8254(5) 0.2200(6) 0.4620(3) 0.096(3) Uani 1 1 d . . .
H51 H 0.8723 0.2142 0.4688 0.116 Uiso 1 1 calc R . .
C52 C 0.8027(7) 0.2730(6) 0.4647(3) 0.109(4) Uani 1 1 d . . .
H52 H 0.8363 0.2989 0.4738 0.131 Uiso 1 1 calc R . .
C53 C 0.7393(7) 0.2957(5) 0.4566(3) 0.099(3) Uani 1 1 d . . .
H53 H 0.734 0.3341 0.4625 0.118 Uiso 1 1 calc R . .
C54 C 0.6813(6) 0.2678(4) 0.4403(3) 0.092(3) Uani 1 1 d . . .
H54 H 0.6422 0.2903 0.4347 0.11 Uiso 1 1 calc R . .
C55 C 0.6741(5) 0.2118(4) 0.4315(2) 0.087(3) Uani 1 1 d . . .
H55 H 0.63 0.2013 0.4215 0.105 Uiso 1 1 calc R . .
C56 C 0.7195(5) 0.1698(4) 0.4349(3) 0.080(2) Uani 1 1 d . . .
H56 H 0.7043 0.1343 0.426 0.096 Uiso 1 1 calc R . .
C57 C 0.7884(5) 0.1734(4) 0.4506(3) 0.086(3) Uani 1 1 d . . .
H57 H 0.8118 0.139 0.4536 0.103 Uiso 1 1 calc R . .
C61 C 0.6880(3) 0.1618(3) 0.59687(18) 0.0508(14) Uani 1 1 d . . .
H61A H 0.6947 0.1323 0.6183 0.061 Uiso 1 1 calc R . .
H61B H 0.6913 0.1982 0.6111 0.061 Uiso 1 1 calc R . .
C62 C 0.6176(4) 0.1555(3) 0.5760(2) 0.0567(16) Uani 1 1 d . . .
H62A H 0.5811 0.164 0.5968 0.068 Uiso 1 1 calc R . .
H62B H 0.6114 0.1168 0.5663 0.068 Uiso 1 1 calc R . .
C63 C 0.8361(4) 0.1693(3) 0.5810(2) 0.0588(17) Uani 1 1 d . . .
C64 C 0.8965(4) 0.1528(3) 0.5610(3) 0.076(2) Uani 1 1 d . . .
H64 H 0.8942 0.1337 0.5348 0.091 Uiso 1 1 calc R . .
C65 C 0.9598(5) 0.1639(4) 0.5789(4) 0.098(3) Uani 1 1 d . . .
H65 H 1.0003 0.1514 0.5651 0.118 Uiso 1 1 calc R . .
C66 C 0.9652(6) 0.1924(4) 0.6159(4) 0.102(3) Uani 1 1 d . . .
H66 H 1.0091 0.2003 0.6276 0.123 Uiso 1 1 calc R . .
C67 C 0.9070(6) 0.2095(4) 0.6360(3) 0.100(3) Uani 1 1 d . . .
H67 H 0.9109 0.229 0.662 0.12 Uiso 1 1 calc R . .
C68 C 0.8422(5) 0.1990(3) 0.6194(2) 0.074(2) Uani 1 1 d . . .
H68 H 0.8023 0.2116 0.6338 0.089 Uiso 1 1 calc R . .
C69 C 0.7581(4) 0.0796(3) 0.5505(2) 0.0553(15) Uani 1 1 d . . .
C70 C 0.7282(4) 0.0533(3) 0.5163(2) 0.0631(18) Uani 1 1 d . . .
H70 H 0.7093 0.0746 0.4939 0.076 Uiso 1 1 calc R . .
C71 C 0.7259(5) -0.0039(3) 0.5145(3) 0.081(2) Uani 1 1 d . . .
H71 H 0.7042 -0.0214 0.4912 0.097 Uiso 1 1 calc R . .
C72 C 0.7538(5) -0.0353(3) 0.5452(3) 0.091(3) Uani 1 1 d . . .
H72 H 0.753 -0.0746 0.5431 0.109 Uiso 1 1 calc R . .
C73 C 0.7833(5) -0.0101(3) 0.5795(3) 0.094(3) Uani 1 1 d . . .
H73 H 0.8026 -0.0319 0.6015 0.112 Uiso 1 1 calc R . .
C74 C 0.7849(5) 0.0474(3) 0.5819(3) 0.075(2) Uani 1 1 d . . .
H74 H 0.8051 0.0646 0.6059 0.09 Uiso 1 1 calc R . .
C75 C 0.5418(3) 0.1704(3) 0.4978(2) 0.0513(14) Uani 1 1 d . . .
C76 C 0.4883(4) 0.2009(3) 0.4815(2) 0.073(2) Uani 1 1 d . . .
H76 H 0.4852 0.2393 0.4882 0.087 Uiso 1 1 calc R . .
C77 C 0.4387(5) 0.1774(4) 0.4558(3) 0.092(3) Uani 1 1 d . . .
H77 H 0.4022 0.1993 0.4449 0.11 Uiso 1 1 calc R . .
C78 C 0.4431(5) 0.1222(4) 0.4461(3) 0.098(3) Uani 1 1 d . . .
H78 H 0.4098 0.1057 0.4282 0.117 Uiso 1 1 calc R . .
C79 C 0.4954(5) 0.0906(4) 0.4623(3) 0.094(3) Uani 1 1 d . . .
H79 H 0.4979 0.0521 0.4559 0.113 Uiso 1 1 calc R . .
C80 C 0.5445(4) 0.1149(3) 0.4878(3) 0.073(2) Uani 1 1 d . . .
H80 H 0.5808 0.0928 0.4987 0.087 Uiso 1 1 calc R . .
C81 C 0.5647(3) 0.2642(3) 0.5510(2) 0.0532(15) Uani 1 1 d . . .
C82 C 0.5776(4) 0.3154(3) 0.5346(2) 0.072(2) Uani 1 1 d . . .
H82 H 0.6127 0.3195 0.514 0.086 Uiso 1 1 calc R . .
C83 C 0.5411(5) 0.3613(3) 0.5472(3) 0.091(3) Uani 1 1 d . . .
H83 H 0.5488 0.396 0.5338 0.109 Uiso 1 1 calc R . .
C84 C 0.4941(5) 0.3575(4) 0.5787(4) 0.098(3) Uani 1 1 d . . .
H84 H 0.4709 0.3897 0.5885 0.117 Uiso 1 1 calc R . .
C85 C 0.4808(5) 0.3070(4) 0.5961(4) 0.106(3) Uani 1 1 d . . .
H85 H 0.447 0.3037 0.6176 0.127 Uiso 1 1 calc R . .
C86 C 0.5157(4) 0.2606(4) 0.5827(3) 0.082(2) Uani 1 1 d . . .
H86 H 0.5063 0.2256 0.5953 0.099 Uiso 1 1 calc R . .
C87 C 0.7342(4) 0.2728(2) 0.55022(19) 0.0524(15) Uani 1 1 d . . .
C88 C 0.7390(4) 0.3014(3) 0.58173(19) 0.0548(16) Uani 1 1 d . . .
C89 C 0.7441(4) 0.3324(2) 0.62062(19) 0.0488(14) Uani 1 1 d . . .
C90 C 0.6864(4) 0.3531(3) 0.6405(2) 0.0589(17) Uani 1 1 d . . .
H90 H 0.6426 0.3468 0.6282 0.071 Uiso 1 1 calc R . .
C91 C 0.6910(3) 0.3827(3) 0.6778(2) 0.0565(16) Uani 1 1 d . . .
H91 H 0.6503 0.3964 0.6907 0.068 Uiso 1 1 calc R . .
C101 C 0.5676(6) 0.5112(5) 0.5005(8) 0.137(6) Uani 1 1 d . . .
H101 H 0.6154 0.5191 0.5009 0.164 Uiso 1 1 calc R . .
C103 C 0.5377(9) 0.4947(5) 0.4640(6) 0.127(4) Uani 1 1 d . . .
H103 H 0.5644 0.4911 0.439 0.153 Uiso 1 1 calc R . .
C102 C 0.5302(9) 0.5166(5) 0.5367(6) 0.133(5) Uani 1 1 d . . .
H102 H 0.5517 0.5282 0.5622 0.16 Uiso 1 1 calc R . .
C111 C 0.9247(7) 0.2268(6) 0.7640(6) 0.149(3) Uani 0.5 1 d P A 1
H111 H 0.8839 0.2064 0.7695 0.178 Uiso 0.5 1 calc PR A 1
C112 C 0.9712(16) 0.2061(15) 0.7581(13) 0.149(3) Uani 0.5 1 d P A 1
H112 H 0.9714 0.1697 0.7464 0.178 Uiso 0.5 1 calc PR A 1
C113 C 1.0412(15) 0.2369(13) 0.7690(12) 0.149(3) Uani 0.5 1 d P A 1
H113 H 1.0804 0.2144 0.7739 0.178 Uiso 0.5 1 calc PR A 1
C114 C 1.0479(7) 0.2813(6) 0.7712(6) 0.149(3) Uani 0.5 1 d P A 1
H114 H 1.0908 0.2994 0.7747 0.178 Uiso 0.5 1 calc PR A 1
C115 C 0.9779(14) 0.3116(12) 0.7681(12) 0.149(3) Uani 0.5 1 d P A 1
H115 H 0.9762 0.351 0.7695 0.178 Uiso 0.5 1 calc PR A 1
C116 C 0.9235(15) 0.2844(11) 0.7637(12) 0.149(3) Uani 0.5 1 d P A 1
H116 H 0.8811 0.3034 0.7602 0.178 Uiso 0.5 1 calc PR A 1
C211 C 0.9247(7) 0.2268(6) 0.7640(6) 0.149(3) Uani 0.5 1 d P B 2
H211 H 0.8801 0.2122 0.7589 0.178 Uiso 0.5 1 calc PR B 2
C212 C 0.9895(16) 0.2064(14) 0.7405(13) 0.149(3) Uani 0.5 1 d P B 2
H212 H 0.9872 0.1728 0.7249 0.178 Uiso 0.5 1 calc PR B 2
C213 C 1.0451(16) 0.2328(12) 0.7414(12) 0.149(3) Uani 0.5 1 d P B 2
H213 H 1.0832 0.2227 0.7243 0.178 Uiso 0.5 1 calc PR B 2
C214 C 1.0479(7) 0.2813(6) 0.7712(6) 0.149(3) Uani 0.5 1 d P B 2
H214 H 1.0889 0.3025 0.7726 0.178 Uiso 0.5 1 calc PR B 2
C215 C 1.0026(14) 0.2940(11) 0.7924(12) 0.149(3) Uani 0.5 1 d P B 2
H215 H 1.0076 0.3239 0.8116 0.178 Uiso 0.5 1 calc PR B 2
C216 C 0.9360(14) 0.2637(11) 0.7899(13) 0.149(3) Uani 0.5 1 d P B 2
H216 H 0.9007 0.2734 0.8093 0.178 Uiso 0.5 1 calc PR B 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'
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'
Mo Mo -1.6832 0.6857 '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
C37 Fe1 C1 119.9(3) .
C37 Fe1 C4 93.8(3) .
C1 Fe1 C4 67.6(3) .
C37 Fe1 C5 88.2(3) .
C1 Fe1 C5 40.8(3) .
C4 Fe1 C5 39.9(3) .
C37 Fe1 C2 156.1(3) .
C1 Fe1 C2 40.2(3) .
C4 Fe1 C2 67.7(3) .
C5 Fe1 C2 67.9(3) .
C37 Fe1 C3 130.5(3) .
C1 Fe1 C3 67.1(3) .
C4 Fe1 C3 40.1(3) .
C5 Fe1 C3 67.1(3) .
C2 Fe1 C3 39.9(3) .
C37 Fe1 P1 81.49(17) .
C1 Fe1 P1 158.4(2) .
C4 Fe1 P1 110.5(2) .
C5 Fe1 P1 148.1(2) .
C2 Fe1 P1 118.4(2) .
C3 Fe1 P1 97.2(2) .
C37 Fe1 P2 84.43(18) .
C1 Fe1 P2 99.7(2) .
C4 Fe1 P2 164.3(2) .
C5 Fe1 P2 124.5(2) .
C2 Fe1 P2 109.2(2) .
C3 Fe1 P2 145.0(2) .
P1 Fe1 P2 84.67(7) .
C19 P1 C13 101.6(3) .
C19 P1 C11 100.1(3) .
C13 P1 C11 103.8(3) .
C19 P1 Fe1 122.7(2) .
C13 P1 Fe1 117.4(2) .
C11 P1 Fe1 108.7(2) .
C25 P2 C31 97.8(3) .
C25 P2 C12 103.0(3) .
C31 P2 C12 102.2(3) .
C25 P2 Fe1 120.8(2) .
C31 P2 Fe1 119.5(2) .
C12 P2 Fe1 110.8(2) .
C2 C1 C6 123.7(8) .
C2 C1 C5 108.9(7) .
C6 C1 C5 126.5(8) .
C2 C1 Fe1 71.5(4) .
C6 C1 Fe1 132.9(6) .
C5 C1 Fe1 70.3(4) .
C1 C2 C3 106.8(6) .
C1 C2 C7 125.8(8) .
C3 C2 C7 126.4(8) .
C1 C2 Fe1 68.3(4) .
C3 C2 Fe1 70.1(4) .
C7 C2 Fe1 135.2(6) .
C4 C3 C2 108.1(6) .
C4 C3 C8 124.6(8) .
C2 C3 C8 126.7(8) .
C4 C3 Fe1 68.3(4) .
C2 C3 Fe1 70.0(4) .
C8 C3 Fe1 133.8(6) .
C5 C4 C3 108.9(7) .
C5 C4 C9 125.3(8) .
C3 C4 C9 125.6(8) .
C5 C4 Fe1 70.6(4) .
C3 C4 Fe1 71.5(4) .
C9 C4 Fe1 127.3(6) .
C4 C5 C1 107.1(6) .
C4 C5 C10 126.9(8) .
C1 C5 C10 125.8(8) .
C4 C5 Fe1 69.5(4) .
C1 C5 Fe1 69.0(4) .
C10 C5 Fe1 130.0(6) .
C1 C6 H6A 109.5 .
C1 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C1 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C2 C7 H7A 109.5 .
C2 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C2 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C3 C8 H8A 109.5 .
C3 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C3 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C4 C9 H9A 109.5 .
C4 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C4 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C5 C10 H10A 109.5 .
C5 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C5 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C12 C11 P1 107.0(4) .
C12 C11 H11A 110.3 .
P1 C11 H11A 110.3 .
C12 C11 H11B 110.3 .
P1 C11 H11B 110.3 .
H11A C11 H11B 108.6 .
C11 C12 P2 112.1(4) .
C11 C12 H12A 109.2 .
P2 C12 H12A 109.2 .
C11 C12 H12B 109.2 .
P2 C12 H12B 109.2 .
H12A C12 H12B 107.9 .
C18 C13 C14 117.3(7) .
C18 C13 P1 122.2(5) .
C14 C13 P1 120.3(6) .
C13 C14 C15 120.7(9) .
C13 C14 H14 119.7 .
C15 C14 H14 119.7 .
C16 C15 C14 120.7(10) .
C16 C15 H15 119.7 .
C14 C15 H15 119.7 .
C15 C16 C17 120.2(9) .
C15 C16 H16 119.9 .
C17 C16 H16 119.9 .
C16 C17 C18 118.7(10) .
C16 C17 H17 120.6 .
C18 C17 H17 120.6 .
C13 C18 C17 122.3(8) .
C13 C18 H18 118.9 .
C17 C18 H18 118.9 .
C20 C19 C24 118.3(6) .
C20 C19 P1 121.7(5) .
C24 C19 P1 120.0(5) .
C19 C20 C21 120.2(7) .
C19 C20 H20 119.9 .
C21 C20 H20 119.9 .
C22 C21 C20 120.6(8) .
C22 C21 H21 119.7 .
C20 C21 H21 119.7 .
C21 C22 C23 120.7(7) .
C21 C22 H22 119.6 .
C23 C22 H22 119.6 .
C22 C23 C24 118.8(8) .
C22 C23 H23 120.6 .
C24 C23 H23 120.6 .
C19 C24 C23 121.3(7) .
C19 C24 H24 119.3 .
C23 C24 H24 119.3 .
C26 C25 C30 118.2(6) .
C26 C25 P2 121.1(5) .
C30 C25 P2 120.5(5) .
C25 C26 C27 120.7(8) .
C25 C26 H26 119.6 .
C27 C26 H26 119.6 .
C28 C27 C26 119.7(8) .
C28 C27 H27 120.2 .
C26 C27 H27 120.2 .
C29 C28 C27 120.3(8) .
C29 C28 H28 119.8 .
C27 C28 H28 119.8 .
C28 C29 C30 120.1(8) .
C28 C29 H29 119.9 .
C30 C29 H29 119.9 .
C29 C30 C25 120.9(8) .
C29 C30 H30 119.6 .
C25 C30 H30 119.6 .
C36 C31 C32 117.2(7) .
C36 C31 P2 120.8(6) .
C32 C31 P2 121.7(5) .
C33 C32 C31 120.5(8) .
C33 C32 H32 119.8 .
C31 C32 H32 119.8 .
C34 C33 C32 120.1(9) .
C34 C33 H33 119.9 .
C32 C33 H33 119.9 .
C35 C34 C33 120.3(8) .
C35 C34 H34 119.8 .
C33 C34 H34 119.8 .
C34 C35 C36 122.1(9) .
C34 C35 H35 118.9 .
C36 C35 H35 118.9 .
C31 C36 C35 119.7(9) .
C31 C36 H36 120.1 .
C35 C36 H36 120.1 .
C38 C37 Fe1 177.8(5) .
C37 C38 C39 171.0(6) .
C40 C39 C91 117.0(5) .
C40 C39 C38 120.5(6) .
C91 C39 C38 122.4(6) .
C39 C40 C41 121.8(6) .
C39 C40 H40 119.1 .
C41 C40 H40 119.1 .
C40 C41 C89 121.1(6) .
C40 C41 H41 119.4 .
C89 C41 H41 119.4 .
C87 Mo1 C57 139.4(3) .
C87 Mo1 C53 86.9(3) .
C57 Mo1 C53 87.1(4) .
C87 Mo1 C52 86.8(3) .
C57 Mo1 C52 66.1(4) .
C53 Mo1 C52 35.4(4) .
C87 Mo1 C51 106.9(3) .
C57 Mo1 C51 35.6(4) .
C53 Mo1 C51 66.2(4) .
C52 Mo1 C51 34.6(4) .
C87 Mo1 C54 110.6(3) .
C57 Mo1 C54 86.4(3) .
C53 Mo1 C54 36.2(4) .
C52 Mo1 C54 66.3(4) .
C51 Mo1 C54 85.7(4) .
C87 Mo1 C55 144.0(3) .
C57 Mo1 C55 66.4(4) .
C53 Mo1 C55 67.1(4) .
C52 Mo1 C55 85.4(4) .
C51 Mo1 C55 85.5(3) .
C54 Mo1 C55 35.2(3) .
C87 Mo1 C56 172.6(3) .
C57 Mo1 C56 36.6(3) .
C53 Mo1 C56 86.6(3) .
C52 Mo1 C56 85.9(4) .
C51 Mo1 C56 67.1(4) .
C54 Mo1 C56 65.4(3) .
C55 Mo1 C56 34.1(3) .
C87 Mo1 P52 81.6(2) .
C57 Mo1 P52 134.9(3) .
C53 Mo1 P52 119.8(3) .
C52 Mo1 P52 153.6(4) .
C51 Mo1 P52 170.4(3) .
C54 Mo1 P52 95.7(3) .
C55 Mo1 P52 90.2(2) .
C56 Mo1 P52 104.8(2) .
C87 Mo1 P51 75.97(16) .
C57 Mo1 P51 92.5(3) .
C53 Mo1 P51 153.0(3) .
C52 Mo1 P51 121.5(4) .
C51 Mo1 P51 98.8(3) .
C54 Mo1 P51 170.7(3) .
C55 Mo1 P51 136.6(3) .
C56 Mo1 P51 108.8(2) .
P52 Mo1 P51 78.52(6) .
C63 P51 C61 106.4(3) .
C63 P51 C69 99.7(3) .
C61 P51 C69 99.4(3) .
C63 P51 Mo1 116.0(2) .
C61 P51 Mo1 108.5(2) .
C69 P51 Mo1 124.4(2) .
C81 P52 C62 104.8(3) .
C81 P52 C75 101.1(3) .
C62 P52 C75 102.9(3) .
C81 P52 Mo1 117.0(2) .
C62 P52 Mo1 111.2(2) .
C75 P52 Mo1 118.1(2) .
C52 C51 C57 127.9(11) .
C52 C51 Mo1 71.8(6) .
C57 C51 Mo1 70.7(5) .
C52 C51 H51 116.1 .
C57 C51 H51 116.1 .
Mo1 C51 H51 137 .
C51 C52 C53 131.1(11) .
C51 C52 Mo1 73.6(6) .
C53 C52 Mo1 72.2(6) .
C51 C52 H52 114.5 .
C53 C52 H52 114.5 .
Mo1 C52 H52 135.2 .
C52 C53 C54 126.6(11) .
C52 C53 Mo1 72.4(6) .
C54 C53 Mo1 73.0(6) .
C52 C53 H53 116.7 .
C54 C53 H53 116.7 .
Mo1 C53 H53 131.5 .
C55 C54 C53 128.2(11) .
C55 C54 Mo1 72.5(5) .
C53 C54 Mo1 70.8(6) .
C55 C54 H54 115.9 .
C53 C54 H54 115.9 .
Mo1 C54 H54 136 .
C56 C55 C54 130.5(10) .
C56 C55 Mo1 73.6(5) .
C54 C55 Mo1 72.3(5) .
C56 C55 H55 114.8 .
C54 C55 H55 114.7 .
Mo1 C55 H55 134.4 .
C55 C56 C57 126.7(9) .
C55 C56 Mo1 72.3(5) .
C57 C56 Mo1 69.3(5) .
C55 C56 H56 116.7 .
C57 C56 H56 116.7 .
Mo1 C56 H56 137.1 .
C51 C57 C56 128.7(10) .
C51 C57 Mo1 73.8(6) .
C56 C57 Mo1 74.0(5) .
C51 C57 H57 115.6 .
C56 C57 H57 115.6 .
Mo1 C57 H57 129.8 .
C62 C61 P51 108.0(4) .
C62 C61 H61A 110.1 .
P51 C61 H61A 110.1 .
C62 C61 H61B 110.1 .
P51 C61 H61B 110.1 .
H61A C61 H61B 108.4 .
C61 C62 P52 110.3(4) .
C61 C62 H62A 109.6 .
P52 C62 H62A 109.6 .
C61 C62 H62B 109.6 .
P52 C62 H62B 109.6 .
H62A C62 H62B 108.1 .
C64 C63 C68 117.6(7) .
C64 C63 P51 119.5(6) .
C68 C63 P51 122.8(6) .
C65 C64 C63 120.8(9) .
C65 C64 H64 119.6 .
C63 C64 H64 119.6 .
C66 C65 C64 121.2(10) .
C66 C65 H65 119.4 .
C64 C65 H65 119.4 .
C65 C66 C67 119.4(9) .
C65 C66 H66 120.3 .
C67 C66 H66 120.3 .
C66 C67 C68 121.5(10) .
C66 C67 H67 119.3 .
C68 C67 H67 119.3 .
C67 C68 C63 119.5(9) .
C67 C68 H68 120.3 .
C63 C68 H68 120.3 .
C74 C69 C70 118.0(6) .
C74 C69 P51 121.5(5) .
C70 C69 P51 120.2(5) .
C71 C70 C69 120.3(7) .
C71 C70 H70 119.9 .
C69 C70 H70 119.9 .
C72 C71 C70 121.2(8) .
C72 C71 H71 119.4 .
C70 C71 H71 119.4 .
C71 C72 C73 119.5(8) .
C71 C72 H72 120.3 .
C73 C72 H72 120.3 .
C72 C73 C74 119.7(9) .
C72 C73 H73 120.2 .
C74 C73 H73 120.2 .
C69 C74 C73 121.3(8) .
C69 C74 H74 119.4 .
C73 C74 H74 119.4 .
C76 C75 C80 117.6(7) .
C76 C75 P52 121.4(5) .
C80 C75 P52 120.9(5) .
C75 C76 C77 121.9(8) .
C75 C76 H76 119 .
C77 C76 H76 119 .
C78 C77 C76 119.1(9) .
C78 C77 H77 120.5 .
C76 C77 H77 120.5 .
C77 C78 C79 120.3(8) .
C77 C78 H78 119.9 .
C79 C78 H78 119.9 .
C78 C79 C80 119.8(8) .
C78 C79 H79 120.1 .
C80 C79 H79 120.1 .
C75 C80 C79 121.4(8) .
C75 C80 H80 119.3 .
C79 C80 H80 119.3 .
C82 C81 C86 117.4(7) .
C82 C81 P52 120.0(6) .
C86 C81 P52 122.6(6) .
C81 C82 C83 121.5(8) .
C81 C82 H82 119.3 .
C83 C82 H82 119.3 .
C84 C83 C82 120.6(9) .
C84 C83 H83 119.7 .
C82 C83 H83 119.7 .
C83 C84 C85 119.1(8) .
C83 C84 H84 120.4 .
C85 C84 H84 120.4 .
C84 C85 C86 120.5(9) .
C84 C85 H85 119.7 .
C86 C85 H85 119.7 .
C85 C86 C81 120.7(9) .
C85 C86 H86 119.6 .
C81 C86 H86 119.6 .
C88 C87 Mo1 176.9(6) .
C87 C88 C89 176.5(7) .
C90 C89 C41 117.5(6) .
C90 C89 C88 121.2(6) .
C41 C89 C88 121.3(6) .
C89 C90 C91 121.5(6) .
C89 C90 H90 119.2 .
C91 C90 H90 119.2 .
C90 C91 C39 121.0(6) .
C90 C91 H91 119.5 .
C39 C91 H91 119.5 .
C103 C101 C102 121.1(13) .
C103 C101 H101 119.5 .
C102 C101 H101 119.5 .
C102 C103 C101 119.8(14) 5_666
C102 C103 H103 120.1 5_666
C101 C103 H103 120.1 .
C103 C102 C101 119.2(14) 5_666
C103 C102 H102 120.4 5_666
C101 C102 H102 120.4 .
C112 C111 C116 119(3) .
C112 C111 H111 120.4 .
C116 C111 H111 120.4 .
C111 C112 C113 118(3) .
C111 C112 H112 120.7 .
C113 C112 H112 120.8 .
C114 C113 C112 125(3) .
C114 C113 H113 117.3 .
C112 C113 H113 117.3 .
C113 C114 C115 111(2) .
C113 C114 H114 124.5 .
C115 C114 H114 124.5 .
C116 C115 C114 120(2) .
C116 C115 H115 119.9 .
C114 C115 H115 119.9 .
C115 C116 C111 121(3) .
C115 C116 H116 119.7 .
C111 C116 H116 119.7 .
C213 C212 H212 118.9 .
C212 C213 H213 122 .
C216 C215 H215 119.7 .
C215 C216 H216 118.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C37 1.942(6) .
Fe1 C1 2.079(7) .
Fe1 C4 2.081(8) .
Fe1 C5 2.096(7) .
Fe1 C2 2.122(7) .
Fe1 C3 2.124(7) .
Fe1 P1 2.2215(17) .
Fe1 P2 2.2253(18) .
P1 C19 1.836(6) .
P1 C13 1.850(6) .
P1 C11 1.868(7) .
P2 C25 1.837(6) .
P2 C31 1.856(6) .
P2 C12 1.865(7) .
C1 C2 1.443(10) .
C1 C6 1.451(11) .
C1 C5 1.454(10) .
C2 C3 1.449(11) .
C2 C7 1.449(10) .
C3 C4 1.443(11) .
C3 C8 1.464(11) .
C4 C5 1.424(10) .
C4 C9 1.499(11) .
C5 C10 1.463(10) .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
C7 H7A 0.98 .
C7 H7B 0.98 .
C7 H7C 0.98 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C11 C12 1.535(9) .
C11 H11A 0.99 .
C11 H11B 0.99 .
C12 H12A 0.99 .
C12 H12B 0.99 .
C13 C18 1.370(10) .
C13 C14 1.384(10) .
C14 C15 1.391(13) .
C14 H14 0.95 .
C15 C16 1.352(16) .
C15 H15 0.95 .
C16 C17 1.368(15) .
C16 H16 0.95 .
C17 C18 1.398(10) .
C17 H17 0.95 .
C18 H18 0.95 .
C19 C20 1.386(9) .
C19 C24 1.388(9) .
C20 C21 1.401(10) .
C20 H20 0.95 .
C21 C22 1.352(12) .
C21 H21 0.95 .
C22 C23 1.384(11) .
C22 H22 0.95 .
C23 C24 1.396(9) .
C23 H23 0.95 .
C24 H24 0.95 .
C25 C26 1.376(9) .
C25 C30 1.386(9) .
C26 C27 1.398(10) .
C26 H26 0.95 .
C27 C28 1.366(13) .
C27 H27 0.95 .
C28 C29 1.361(13) .
C28 H28 0.95 .
C29 C30 1.384(11) .
C29 H29 0.95 .
C30 H30 0.95 .
C31 C36 1.390(10) .
C31 C32 1.392(10) .
C32 C33 1.389(10) .
C32 H32 0.95 .
C33 C34 1.361(14) .
C33 H33 0.95 .
C34 C35 1.305(14) .
C34 H34 0.95 .
C35 C36 1.392(11) .
C35 H35 0.95 .
C36 H36 0.95 .
C37 C38 1.203(8) .
C38 C39 1.436(8) .
C39 C40 1.381(9) .
C39 C91 1.402(9) .
C40 C41 1.382(8) .
C40 H40 0.95 .
C41 C89 1.391(9) .
C41 H41 0.95 .
Mo1 C87 2.124(6) .
Mo1 C57 2.246(9) .
Mo1 C53 2.262(10) .
Mo1 C52 2.264(10) .
Mo1 C51 2.285(9) .
Mo1 C54 2.290(9) .
Mo1 C55 2.292(8) .
Mo1 C56 2.308(8) .
Mo1 P52 2.4636(17) .
Mo1 P51 2.4686(16) .
P51 C63 1.825(7) .
P51 C61 1.840(6) .
P51 C69 1.855(6) .
P52 C81 1.837(6) .
P52 C62 1.854(6) .
P52 C75 1.859(6) .
C51 C52 1.353(15) .
C51 C57 1.384(14) .
C51 H51 0.95 .
C52 C53 1.375(16) .
C52 H52 0.95 .
C53 C54 1.413(14) .
C53 H53 0.95 .
C54 C55 1.385(13) .
C54 H54 0.95 .
C55 C56 1.349(13) .
C55 H55 0.95 .
C56 C57 1.433(13) .
C56 H56 0.95 .
C57 H57 0.95 .
C61 C62 1.530(9) .
C61 H61A 0.99 .
C61 H61B 0.99 .
C62 H62A 0.99 .
C62 H62B 0.99 .
C63 C64 1.393(11) .
C63 C68 1.416(10) .
C64 C65 1.383(12) .
C64 H64 0.95 .
C65 C66 1.361(14) .
C65 H65 0.95 .
C66 C67 1.363(15) .
C66 H66 0.95 .
C67 C68 1.392(12) .
C67 H67 0.95 .
C68 H68 0.95 .
C69 C74 1.365(10) .
C69 C70 1.384(9) .
C70 C71 1.380(10) .
C70 H70 0.95 .
C71 C72 1.347(13) .
C71 H71 0.95 .
C72 C73 1.371(13) .
C72 H72 0.95 .
C73 C74 1.388(11) .
C73 H73 0.95 .
C74 H74 0.95 .
C75 C76 1.376(10) .
C75 C80 1.376(9) .
C76 C77 1.385(11) .
C76 H76 0.95 .
C77 C78 1.368(13) .
C77 H77 0.95 .
C78 C79 1.370(13) .
C78 H78 0.95 .
C79 C80 1.381(11) .
C79 H79 0.95 .
C80 H80 0.95 .
C81 C82 1.361(10) .
C81 C86 1.388(10) .
C82 C83 1.375(11) .
C82 H82 0.95 .
C83 C84 1.354(13) .
C83 H83 0.95 .
C84 C85 1.361(14) .
C84 H84 0.95 .
C85 C86 1.377(12) .
C85 H85 0.95 .
C86 H86 0.95 .
C87 C88 1.217(8) .
C88 C89 1.443(8) .
C89 C90 1.380(9) .
C90 C91 1.384(9) .
C90 H90 0.95 .
C91 H91 0.95 .
C101 C103 1.35(2) .
C101 C102 1.37(2) .
C101 H101 0.95 .
C103 C102 1.352(17) 5_666
C103 H103 0.95 .
C102 C103 1.352(17) 5_666
C102 H102 0.95 .
C111 C112 1.05(3) .
C111 C116 1.39(3) .
C111 H111 0.95 .
C112 C113 1.59(4) .
C112 H112 0.95 .
C113 C114 1.08(3) .
C113 H113 0.95 .
C114 C115 1.55(3) .
C114 H114 0.95 .
C115 C116 1.25(3) .
C115 H115 0.95 .
C116 H116 0.95 .
C212 C213 1.26(4) .
C212 H212 0.95 .
C213 H213 0.95 .
C215 C216 1.49(4) .
C215 H215 0.95 .
C216 H216 0.95 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C37 Fe1 P1 C19 172.4(3) .
C1 Fe1 P1 C19 -15.8(7) .
C4 Fe1 P1 C19 -96.7(3) .
C5 Fe1 P1 C19 -115.0(4) .
C2 Fe1 P1 C19 -21.6(3) .
C3 Fe1 P1 C19 -57.5(3) .
P2 Fe1 P1 C19 87.3(2) .
C37 Fe1 P1 C13 -60.7(3) .
C1 Fe1 P1 C13 111.1(7) .
C4 Fe1 P1 C13 30.2(4) .
C5 Fe1 P1 C13 11.8(5) .
C2 Fe1 P1 C13 105.2(4) .
C3 Fe1 P1 C13 69.3(4) .
P2 Fe1 P1 C13 -145.9(3) .
C37 Fe1 P1 C11 56.5(3) .
C1 Fe1 P1 C11 -131.7(6) .
C4 Fe1 P1 C11 147.4(3) .
C5 Fe1 P1 C11 129.1(4) .
C2 Fe1 P1 C11 -137.5(3) .
C3 Fe1 P1 C11 -173.4(3) .
P2 Fe1 P1 C11 -28.6(2) .
C37 Fe1 P2 C25 48.6(3) .
C1 Fe1 P2 C25 -70.9(3) .
C4 Fe1 P2 C25 -35.7(9) .
C5 Fe1 P2 C25 -35.4(3) .
C2 Fe1 P2 C25 -111.3(3) .
C3 Fe1 P2 C25 -134.5(4) .
P1 Fe1 P2 C25 130.5(2) .
C37 Fe1 P2 C31 169.8(3) .
C1 Fe1 P2 C31 50.4(4) .
C4 Fe1 P2 C31 85.6(9) .
C5 Fe1 P2 C31 85.8(4) .
C2 Fe1 P2 C31 9.9(3) .
C3 Fe1 P2 C31 -13.3(5) .
P1 Fe1 P2 C31 -108.3(3) .
C37 Fe1 P2 C12 -71.9(3) .
C1 Fe1 P2 C12 168.6(3) .
C4 Fe1 P2 C12 -156.2(9) .
C5 Fe1 P2 C12 -155.9(4) .
C2 Fe1 P2 C12 128.2(3) .
C3 Fe1 P2 C12 105.0(4) .
P1 Fe1 P2 C12 10.0(3) .
C37 Fe1 C1 C2 162.6(4) .
C4 Fe1 C1 C2 81.4(5) .
C5 Fe1 C1 C2 118.9(6) .
C3 Fe1 C1 C2 37.8(4) .
P1 Fe1 C1 C2 -8.0(9) .
P2 Fe1 C1 C2 -108.2(4) .
C37 Fe1 C1 C6 -78.2(10) .
C4 Fe1 C1 C6 -159.4(10) .
C5 Fe1 C1 C6 -122.0(11) .
C2 Fe1 C1 C6 119.2(11) .
C3 Fe1 C1 C6 157.0(10) .
P1 Fe1 C1 C6 111.1(9) .
P2 Fe1 C1 C6 10.9(9) .
C37 Fe1 C1 C5 43.7(5) .
C4 Fe1 C1 C5 -37.4(4) .
C2 Fe1 C1 C5 -118.9(6) .
C3 Fe1 C1 C5 -81.1(5) .
P1 Fe1 C1 C5 -126.9(6) .
P2 Fe1 C1 C5 132.9(4) .
C6 C1 C2 C3 170.4(7) .
C5 C1 C2 C3 0.7(8) .
Fe1 C1 C2 C3 -59.8(5) .
C6 C1 C2 C7 1.1(13) .
C5 C1 C2 C7 -168.6(7) .
Fe1 C1 C2 C7 130.9(8) .
C6 C1 C2 Fe1 -129.7(8) .
C5 C1 C2 Fe1 60.6(5) .
C37 Fe1 C2 C1 -39.8(9) .
C4 Fe1 C2 C1 -81.3(5) .
C5 Fe1 C2 C1 -38.1(4) .
C3 Fe1 C2 C1 -118.3(6) .
P1 Fe1 C2 C1 176.6(4) .
P2 Fe1 C2 C1 82.3(4) .
C37 Fe1 C2 C3 78.5(8) .
C1 Fe1 C2 C3 118.3(6) .
C4 Fe1 C2 C3 37.1(4) .
C5 Fe1 C2 C3 80.3(5) .
P1 Fe1 C2 C3 -65.0(4) .
P2 Fe1 C2 C3 -159.4(4) .
C37 Fe1 C2 C7 -159.4(8) .
C1 Fe1 C2 C7 -119.6(11) .
C4 Fe1 C2 C7 159.1(10) .
C5 Fe1 C2 C7 -157.7(10) .
C3 Fe1 C2 C7 122.1(11) .
P1 Fe1 C2 C7 57.1(10) .
P2 Fe1 C2 C7 -37.3(10) .
C1 C2 C3 C4 0.9(8) .
C7 C2 C3 C4 170.1(7) .
Fe1 C2 C3 C4 -57.8(5) .
C1 C2 C3 C8 -170.9(7) .
C7 C2 C3 C8 -1.7(12) .
Fe1 C2 C3 C8 130.4(8) .
C1 C2 C3 Fe1 58.7(5) .
C7 C2 C3 Fe1 -132.1(8) .
C37 Fe1 C3 C4 -28.5(6) .
C1 Fe1 C3 C4 82.0(5) .
C5 Fe1 C3 C4 37.6(4) .
C2 Fe1 C3 C4 120.1(6) .
P1 Fe1 C3 C4 -113.4(4) .
P2 Fe1 C3 C4 155.5(4) .
C37 Fe1 C3 C2 -148.6(4) .
C1 Fe1 C3 C2 -38.0(4) .
C4 Fe1 C3 C2 -120.1(6) .
C5 Fe1 C3 C2 -82.5(4) .
P1 Fe1 C3 C2 126.5(4) .
P2 Fe1 C3 C2 35.5(6) .
C37 Fe1 C3 C8 89.3(10) .
C1 Fe1 C3 C8 -160.2(11) .
C4 Fe1 C3 C8 117.8(11) .
C5 Fe1 C3 C8 155.4(11) .
C2 Fe1 C3 C8 -122.1(11) .
P1 Fe1 C3 C8 4.3(10) .
P2 Fe1 C3 C8 -86.7(10) .
C2 C3 C4 C5 -2.2(8) .
C8 C3 C4 C5 169.8(7) .
Fe1 C3 C4 C5 -61.0(5) .
C2 C3 C4 C9 -178.0(7) .
C8 C3 C4 C9 -6.0(13) .
Fe1 C3 C4 C9 123.2(8) .
C2 C3 C4 Fe1 58.8(5) .
C8 C3 C4 Fe1 -129.2(8) .
C37 Fe1 C4 C5 -82.6(4) .
C1 Fe1 C4 C5 38.3(4) .
C2 Fe1 C4 C5 81.8(5) .
C3 Fe1 C4 C5 118.7(6) .
P1 Fe1 C4 C5 -164.9(4) .
P2 Fe1 C4 C5 0.3(11) .
C37 Fe1 C4 C3 158.7(4) .
C1 Fe1 C4 C3 -80.4(5) .
C5 Fe1 C4 C3 -118.7(6) .
C2 Fe1 C4 C3 -36.9(4) .
P1 Fe1 C4 C3 76.4(4) .
P2 Fe1 C4 C3 -118.4(8) .
C37 Fe1 C4 C9 37.5(8) .
C1 Fe1 C4 C9 158.4(9) .
C5 Fe1 C4 C9 120.1(10) .
C2 Fe1 C4 C9 -158.1(9) .
C3 Fe1 C4 C9 -121.2(10) .
P1 Fe1 C4 C9 -44.8(9) .
P2 Fe1 C4 C9 120.4(9) .
C3 C4 C5 C1 2.6(8) .
C9 C4 C5 C1 178.5(8) .
Fe1 C4 C5 C1 -59.0(5) .
C3 C4 C5 C10 -173.1(7) .
C9 C4 C5 C10 2.8(13) .
Fe1 C4 C5 C10 125.3(8) .
C3 C4 C5 Fe1 61.6(5) .
C9 C4 C5 Fe1 -122.6(8) .
C2 C1 C5 C4 -2.1(8) .
C6 C1 C5 C4 -171.4(8) .
Fe1 C1 C5 C4 59.3(5) .
C2 C1 C5 C10 173.7(7) .
C6 C1 C5 C10 4.4(13) .
Fe1 C1 C5 C10 -124.9(8) .
C2 C1 C5 Fe1 -61.4(5) .
C6 C1 C5 Fe1 129.3(8) .
C37 Fe1 C5 C4 98.1(4) .
C1 Fe1 C5 C4 -118.7(6) .
C2 Fe1 C5 C4 -81.2(5) .
C3 Fe1 C5 C4 -37.8(4) .
P1 Fe1 C5 C4 27.4(6) .
P2 Fe1 C5 C4 -179.9(4) .
C37 Fe1 C5 C1 -143.2(4) .
C4 Fe1 C5 C1 118.7(6) .
C2 Fe1 C5 C1 37.5(4) .
C3 Fe1 C5 C1 80.9(5) .
P1 Fe1 C5 C1 146.1(4) .
P2 Fe1 C5 C1 -61.2(5) .
C37 Fe1 C5 C10 -23.4(8) .
C1 Fe1 C5 C10 119.7(10) .
C4 Fe1 C5 C10 -121.6(10) .
C2 Fe1 C5 C10 157.3(9) .
C3 Fe1 C5 C10 -159.4(9) .
P1 Fe1 C5 C10 -94.2(9) .
P2 Fe1 C5 C10 58.5(9) .
C19 P1 C11 C12 -84.9(5) .
C13 P1 C11 C12 170.4(4) .
Fe1 P1 C11 C12 44.8(5) .
P1 C11 C12 P2 -36.6(6) .
C25 P2 C12 C11 -115.5(5) .
C31 P2 C12 C11 143.5(5) .
Fe1 P2 C12 C11 15.1(6) .
C19 P1 C13 C18 -141.9(6) .
C11 P1 C13 C18 -38.4(6) .
Fe1 P1 C13 C18 81.5(6) .
C19 P1 C13 C14 42.8(6) .
C11 P1 C13 C14 146.3(6) .
Fe1 P1 C13 C14 -93.8(5) .
C18 C13 C14 C15 -2.4(10) .
P1 C13 C14 C15 173.1(6) .
C13 C14 C15 C16 2.3(13) .
C14 C15 C16 C17 0.2(14) .
C15 C16 C17 C18 -2.4(13) .
C14 C13 C18 C17 0.2(10) .
P1 C13 C18 C17 -175.2(6) .
C16 C17 C18 C13 2.3(12) .
C13 P1 C19 C20 42.1(6) .
C11 P1 C19 C20 -64.3(6) .
Fe1 P1 C19 C20 175.6(5) .
C13 P1 C19 C24 -139.9(5) .
C11 P1 C19 C24 113.7(6) .
Fe1 P1 C19 C24 -6.4(6) .
C24 C19 C20 C21 -0.8(11) .
P1 C19 C20 C21 177.2(6) .
C19 C20 C21 C22 1.3(12) .
C20 C21 C22 C23 -2.4(14) .
C21 C22 C23 C24 3.0(13) .
C20 C19 C24 C23 1.4(10) .
P1 C19 C24 C23 -176.6(6) .
C22 C23 C24 C19 -2.5(12) .
C31 P2 C25 C26 -120.1(6) .
C12 P2 C25 C26 135.5(6) .
Fe1 P2 C25 C26 11.2(7) .
C31 P2 C25 C30 54.6(7) .
C12 P2 C25 C30 -49.9(7) .
Fe1 P2 C25 C30 -174.1(5) .
C30 C25 C26 C27 -1.0(11) .
P2 C25 C26 C27 173.8(7) .
C25 C26 C27 C28 -1.2(14) .
C26 C27 C28 C29 2.8(17) .
C27 C28 C29 C30 -2.3(18) .
C28 C29 C30 C25 0.2(16) .
C26 C25 C30 C29 1.5(12) .
P2 C25 C30 C29 -173.3(7) .
C25 P2 C31 C36 -152.2(6) .
C12 P2 C31 C36 -47.0(6) .
Fe1 P2 C31 C36 75.6(6) .
C25 P2 C31 C32 33.7(6) .
C12 P2 C31 C32 138.9(6) .
Fe1 P2 C31 C32 -98.4(5) .
C36 C31 C32 C33 1.9(11) .
P2 C31 C32 C33 176.2(6) .
C31 C32 C33 C34 -0.8(12) .
C32 C33 C34 C35 -0.8(14) .
C33 C34 C35 C36 1.1(15) .
C32 C31 C36 C35 -1.6(11) .
P2 C31 C36 C35 -175.9(6) .
C34 C35 C36 C31 0.2(14) .
C91 C39 C40 C41 1.2(9) .
C38 C39 C40 C41 -174.9(6) .
C39 C40 C41 C89 -0.9(10) .
C87 Mo1 P51 C63 -59.6(3) .
C57 Mo1 P51 C63 80.9(4) .
C53 Mo1 P51 C63 -7.6(7) .
C52 Mo1 P51 C63 17.6(5) .
C51 Mo1 P51 C63 45.7(4) .
C55 Mo1 P51 C63 138.5(4) .
C56 Mo1 P51 C63 114.5(4) .
P52 Mo1 P51 C63 -143.7(3) .
C87 Mo1 P51 C61 60.1(3) .
C57 Mo1 P51 C61 -159.4(3) .
C53 Mo1 P51 C61 112.1(7) .
C52 Mo1 P51 C61 137.4(4) .
C51 Mo1 P51 C61 165.5(4) .
C55 Mo1 P51 C61 -101.8(4) .
C56 Mo1 P51 C61 -125.8(3) .
P52 Mo1 P51 C61 -24.0(2) .
C87 Mo1 P51 C69 176.1(3) .
C57 Mo1 P51 C69 -43.4(4) .
C53 Mo1 P51 C69 -131.9(7) .
C52 Mo1 P51 C69 -106.6(5) .
C51 Mo1 P51 C69 -78.5(4) .
C55 Mo1 P51 C69 14.2(5) .
C56 Mo1 P51 C69 -9.8(4) .
P52 Mo1 P51 C69 92.0(3) .
C87 Mo1 P52 C81 42.7(3) .
C57 Mo1 P52 C81 -158.0(4) .
C53 Mo1 P52 C81 -38.7(4) .
C52 Mo1 P52 C81 -22.1(7) .
C54 Mo1 P52 C81 -67.4(3) .
C55 Mo1 P52 C81 -102.2(4) .
C56 Mo1 P52 C81 -133.3(3) .
P51 Mo1 P52 C81 120.0(2) .
C87 Mo1 P52 C62 -77.6(3) .
C57 Mo1 P52 C62 81.7(4) .
C53 Mo1 P52 C62 -159.0(4) .
C52 Mo1 P52 C62 -142.4(7) .
C54 Mo1 P52 C62 172.3(3) .
C55 Mo1 P52 C62 137.5(4) .
C56 Mo1 P52 C62 106.3(3) .
P51 Mo1 P52 C62 -0.3(2) .
C87 Mo1 P52 C75 163.8(3) .
C57 Mo1 P52 C75 -36.9(4) .
C53 Mo1 P52 C75 82.4(4) .
C52 Mo1 P52 C75 99.0(7) .
C54 Mo1 P52 C75 53.7(4) .
C55 Mo1 P52 C75 18.9(4) .
C56 Mo1 P52 C75 -12.2(3) .
P51 Mo1 P52 C75 -118.9(2) .
C87 Mo1 C51 C52 -57.1(7) .
C57 Mo1 C51 C52 143.1(10) .
C53 Mo1 C51 C52 21.6(6) .
C54 Mo1 C51 C52 53.2(7) .
C55 Mo1 C51 C52 88.5(7) .
C56 Mo1 C51 C52 118.2(7) .
P51 Mo1 C51 C52 -135.0(6) .
C87 Mo1 C51 C57 159.8(6) .
C53 Mo1 C51 C57 -121.5(7) .
C52 Mo1 C51 C57 -143.1(10) .
C54 Mo1 C51 C57 -89.9(6) .
C55 Mo1 C51 C57 -54.6(6) .
C56 Mo1 C51 C57 -24.8(6) .
P51 Mo1 C51 C57 81.9(6) .
C57 C51 C52 C53 -1.4(18) .
Mo1 C51 C52 C53 -47.2(11) .
C57 C51 C52 Mo1 45.9(9) .
C87 Mo1 C52 C51 126.5(6) .
C57 Mo1 C52 C51 -22.5(6) .
C53 Mo1 C52 C51 -144.5(10) .
C54 Mo1 C52 C51 -119.3(7) .
C55 Mo1 C52 C51 -88.7(7) .
C56 Mo1 C52 C51 -54.5(6) .
P52 Mo1 C52 C51 -169.8(4) .
P51 Mo1 C52 C51 55.1(7) .
C87 Mo1 C52 C53 -89.1(7) .
C57 Mo1 C52 C53 122.0(7) .
C51 Mo1 C52 C53 144.5(10) .
C54 Mo1 C52 C53 25.1(6) .
C55 Mo1 C52 C53 55.8(7) .
C56 Mo1 C52 C53 90.0(7) .
P52 Mo1 C52 C53 -25.3(10) .
P51 Mo1 C52 C53 -160.5(5) .
C51 C52 C53 C54 -4.1(18) .
Mo1 C52 C53 C54 -51.8(9) .
C51 C52 C53 Mo1 47.7(11) .
C87 Mo1 C53 C52 88.9(7) .
C57 Mo1 C53 C52 -50.9(7) .
C51 Mo1 C53 C52 -21.1(6) .
C54 Mo1 C53 C52 -138.8(10) .
C55 Mo1 C53 C52 -116.5(7) .
C56 Mo1 C53 C52 -87.6(7) .
P52 Mo1 C53 C52 167.3(6) .
P51 Mo1 C53 C52 38.9(11) .
C87 Mo1 C53 C54 -132.3(6) .
C57 Mo1 C53 C54 87.9(6) .
C52 Mo1 C53 C54 138.8(10) .
C51 Mo1 C53 C54 117.6(7) .
C55 Mo1 C53 C54 22.3(6) .
C56 Mo1 C53 C54 51.2(6) .
P52 Mo1 C53 C54 -53.9(7) .
P51 Mo1 C53 C54 177.7(4) .
C52 C53 C54 C55 4.2(16) .
Mo1 C53 C54 C55 -47.3(8) .
C52 C53 C54 Mo1 51.5(9) .
C87 Mo1 C54 C55 -165.2(6) .
C57 Mo1 C54 C55 52.7(6) .
C53 Mo1 C54 C55 142.7(10) .
C52 Mo1 C54 C55 118.1(7) .
C51 Mo1 C54 C55 88.3(7) .
C56 Mo1 C54 C55 21.5(6) .
P52 Mo1 C54 C55 -82.1(6) .
C87 Mo1 C54 C53 52.1(7) .
C57 Mo1 C54 C53 -90.0(7) .
C52 Mo1 C54 C53 -24.6(7) .
C51 Mo1 C54 C53 -54.4(7) .
C55 Mo1 C54 C53 -142.7(10) .
C56 Mo1 C54 C53 -121.2(7) .
P52 Mo1 C54 C53 135.2(6) .
C53 C54 C55 C56 -1.9(15) .
Mo1 C54 C55 C56 -48.6(9) .
C53 C54 C55 Mo1 46.7(8) .
C87 Mo1 C55 C56 167.5(5) .
C57 Mo1 C55 C56 23.5(5) .
C53 Mo1 C55 C56 120.7(7) .
C52 Mo1 C55 C56 89.3(7) .
C51 Mo1 C55 C56 54.6(6) .
C54 Mo1 C55 C56 143.5(9) .
P52 Mo1 C55 C56 -116.7(5) .
P51 Mo1 C55 C56 -43.4(7) .
C87 Mo1 C55 C54 24.0(9) .
C57 Mo1 C55 C54 -120.0(7) .
C53 Mo1 C55 C54 -22.8(6) .
C52 Mo1 C55 C54 -54.2(7) .
C51 Mo1 C55 C54 -88.9(7) .
C56 Mo1 C55 C54 -143.5(9) .
P52 Mo1 C55 C54 99.8(6) .
P51 Mo1 C55 C54 173.1(5) .
C54 C55 C56 C57 2.6(15) .
Mo1 C55 C56 C57 -45.6(8) .
C54 C55 C56 Mo1 48.2(8) .
C57 Mo1 C56 C55 -142.2(8) .
C53 Mo1 C56 C55 -52.5(6) .
C52 Mo1 C56 C55 -88.0(7) .
C51 Mo1 C56 C55 -118.1(7) .
C54 Mo1 C56 C55 -22.1(6) .
P52 Mo1 C56 C55 67.5(6) .
P51 Mo1 C56 C55 150.1(5) .
C53 Mo1 C56 C57 89.7(6) .
C52 Mo1 C56 C57 54.3(6) .
C51 Mo1 C56 C57 24.2(6) .
C54 Mo1 C56 C57 120.1(6) .
C55 Mo1 C56 C57 142.2(8) .
P52 Mo1 C56 C57 -150.3(5) .
P51 Mo1 C56 C57 -67.7(5) .
C52 C51 C57 C56 6.8(16) .
Mo1 C51 C57 C56 53.1(8) .
C52 C51 C57 Mo1 -46.3(9) .
C55 C56 C57 C51 -6.3(15) .
Mo1 C56 C57 C51 -53.0(8) .
C55 C56 C57 Mo1 46.7(8) .
C87 Mo1 C57 C51 -30.4(8) .
C53 Mo1 C57 C51 51.3(6) .
C52 Mo1 C57 C51 21.9(6) .
C54 Mo1 C57 C51 87.6(7) .
C55 Mo1 C57 C51 117.6(7) .
C56 Mo1 C57 C51 139.6(9) .
P52 Mo1 C57 C51 -177.9(5) .
P51 Mo1 C57 C51 -101.7(6) .
C87 Mo1 C57 C56 -170.0(4) .
C53 Mo1 C57 C56 -88.2(6) .
C52 Mo1 C57 C56 -117.7(7) .
C51 Mo1 C57 C56 -139.6(9) .
C54 Mo1 C57 C56 -52.0(6) .
C55 Mo1 C57 C56 -22.0(5) .
P52 Mo1 C57 C56 42.5(7) .
P51 Mo1 C57 C56 118.8(5) .
C63 P51 C61 C62 175.6(4) .
C69 P51 C61 C62 -81.2(5) .
Mo1 P51 C61 C62 50.1(4) .
P51 C61 C62 P52 -50.8(5) .
C81 P52 C62 C61 -97.0(5) .
C75 P52 C62 C61 157.6(5) .
Mo1 P52 C62 C61 30.2(5) .
C61 P51 C63 C64 161.8(6) .
C69 P51 C63 C64 58.9(6) .
Mo1 P51 C63 C64 -77.3(6) .
C61 P51 C63 C68 -22.4(7) .
C69 P51 C63 C68 -125.3(6) .
Mo1 P51 C63 C68 98.5(6) .
C68 C63 C64 C65 1.7(12) .
P51 C63 C64 C65 177.7(7) .
C63 C64 C65 C66 -1.7(15) .
C64 C65 C66 C67 1.2(16) .
C65 C66 C67 C68 -0.7(16) .
C66 C67 C68 C63 0.8(14) .
C64 C63 C68 C67 -1.2(11) .
P51 C63 C68 C67 -177.1(6) .
C63 P51 C69 C74 39.3(7) .
C61 P51 C69 C74 -69.3(7) .
Mo1 P51 C69 C74 170.4(6) .
C63 P51 C69 C70 -146.6(6) .
C61 P51 C69 C70 104.8(6) .
Mo1 P51 C69 C70 -15.5(7) .
C74 C69 C70 C71 0.2(12) .
P51 C69 C70 C71 -174.1(6) .
C69 C70 C71 C72 -1.6(13) .
C70 C71 C72 C73 2.0(15) .
C71 C72 C73 C74 -0.9(16) .
C70 C69 C74 C73 0.9(13) .
P51 C69 C74 C73 175.1(7) .
C72 C73 C74 C69 -0.5(15) .
C81 P52 C75 C76 24.7(7) .
C62 P52 C75 C76 132.9(6) .
Mo1 P52 C75 C76 -104.2(6) .
C81 P52 C75 C80 -157.8(6) .
C62 P52 C75 C80 -49.6(7) .
Mo1 P52 C75 C80 73.3(6) .
C80 C75 C76 C77 -0.5(12) .
P52 C75 C76 C77 177.1(7) .
C75 C76 C77 C78 0.0(15) .
C76 C77 C78 C79 0.8(16) .
C77 C78 C79 C80 -1.0(17) .
C76 C75 C80 C79 0.2(12) .
P52 C75 C80 C79 -177.4(7) .
C78 C79 C80 C75 0.5(15) .
C62 P52 C81 C82 148.9(6) .
C75 P52 C81 C82 -104.4(6) .
Mo1 P52 C81 C82 25.2(7) .
C62 P52 C81 C86 -32.3(7) .
C75 P52 C81 C86 74.4(7) .
Mo1 P52 C81 C86 -155.9(6) .
C86 C81 C82 C83 -3.6(12) .
P52 C81 C82 C83 175.3(7) .
C81 C82 C83 C84 4.7(14) .
C82 C83 C84 C85 -3.6(16) .
C83 C84 C85 C86 1.7(17) .
C84 C85 C86 C81 -0.7(16) .
C82 C81 C86 C85 1.6(13) .
P52 C81 C86 C85 -177.3(8) .
C40 C41 C89 C90 0.1(10) .
C40 C41 C89 C88 -179.5(6) .
C41 C89 C90 C91 0.3(10) .
C88 C89 C90 C91 179.9(6) .
C89 C90 C91 C39 0.0(10) .
C40 C39 C91 C90 -0.7(9) .
C38 C39 C91 C90 175.3(6) .
C102 C101 C103 C102 0(2) 5_666
C103 C101 C102 C103 0(2) 5_666
C116 C111 C112 C113 27(5) .
C111 C112 C113 C114 -24(6) .
C112 C113 C114 C115 7(5) .
C113 C114 C115 C116 0(5) .
C114 C115 C116 C111 4(6) .
C112 C111 C116 C115 -20(6) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 0.690 0.211 241 24 ' '
2 0.007 0.190 0.289 242 24 ' '
3 -0.007 0.810 0.711 241 24 ' '
4 0.007 0.310 0.789 242 24 ' '
5 0.507 0.190 0.211 241 24 ' '
6 0.507 0.310 0.711 241 24 ' '
7 0.493 0.690 0.289 241 24 ' '
8 0.493 0.810 0.789 241 24 ' '
