#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/90/4339008.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_4339008
loop_
_publ_author_name
'Paul, Frédéric'
'Goeb, Sébastien'
'Justaud, Frédéric'
'Argouarch, Gilles'
'Toupet, Loic'
'Ziessel, Raymond F.'
'Lapinte, Claude'
_publ_section_title
;
 New polypyridine ligands functionalized with redox-active Fe(II)
 organometallic fragments.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9036
_journal_page_last               9038
_journal_paper_doi               10.1021/ic7014379
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C105.5 H108 Fe2 Mo N2 O4 P4'
_chemical_formula_weight         1799.46
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.706(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9178(8)
_cell_length_b                   21.2629(8)
_cell_length_c                   25.8518(9)
_cell_measurement_temperature    100(1)
_cell_volume                     9192.3(6)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 19.64
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_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  0.1295
_diffrn_reflns_av_sigmaI/netI    0.3362
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            77047
_diffrn_reflns_theta_full        32.09
_diffrn_reflns_theta_max         32.09
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3764
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.737
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         28282
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.737
_refine_ls_R_factor_all          0.1932
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          4.374
_refine_ls_shift/su_mean         0.081
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                9727
_reflns_number_total             28282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014379-file004.cif
_cod_data_source_block           fp635
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/a
_cod_original_formula_sum        'C105.50 H108 Fe2 Mo N2 O4 P4'
_cod_database_code               4339008
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
C301 C -0.0299(4) 0.5118(9) 1.0427(5) 0.206(9) Uani 1 1 d .
C302 C -0.0305(9) 0.5664(8) 1.0059(9) 0.318(14) Uani 1 1 d D
C303 C -0.0007(7) 0.5355(8) 0.9700(5) 0.254(13) Uani 1 1 d D
C304 C -0.0205(8) 0.6051(6) 0.9571(8) 0.227(9) Uani 1 1 d D
C101 C 0.8596(6) 0.3161(4) 0.2565(3) 0.196(6) Uani 1 1 d .
H10A H 0.9122 0.3139 0.2471 0.294 Uiso 1 1 calc R
H10B H 0.8218 0.3269 0.2262 0.294 Uiso 1 1 calc R
H10C H 0.8457 0.2761 0.2698 0.294 Uiso 1 1 calc R
C102 C 0.8579(8) 0.3658(4) 0.2982(5) 0.183(5) Uani 1 1 d .
H10D H 0.8965 0.3551 0.3287 0.220 Uiso 1 1 calc R
H10E H 0.8731 0.4061 0.2851 0.220 Uiso 1 1 calc R
C103 C 0.7770(6) 0.3708(6) 0.3135(3) 0.154(5) Uani 1 1 d .
H10F H 0.7386 0.3825 0.2833 0.185 Uiso 1 1 calc R
H10G H 0.7613 0.3304 0.3260 0.185 Uiso 1 1 calc R
C104 C 0.7771(6) 0.4186(5) 0.3553(4) 0.144(4) Uani 1 1 d .
H10H H 0.7893 0.4599 0.3424 0.173 Uiso 1 1 calc R
H10I H 0.8170 0.4083 0.3851 0.173 Uiso 1 1 calc R
C105 C 0.6947(6) 0.4182(4) 0.3706(3) 0.130(3) Uani 1 1 d .
H10J H 0.6924 0.4484 0.3980 0.195 Uiso 1 1 calc R
H10K H 0.6833 0.3771 0.3829 0.195 Uiso 1 1 calc R
H10L H 0.6560 0.4289 0.3409 0.195 Uiso 1 1 calc R
C201 C 0.8983(3) 0.5685(3) 0.7449(2) 0.0590(16) Uani 1 1 d .
C202 C 0.8680(4) 0.6263(3) 0.7339(2) 0.0594(16) Uani 1 1 d .
H202 H 0.8900 0.6604 0.7535 0.071 Uiso 1 1 calc R
C203 C 0.8054(4) 0.6362(3) 0.6945(3) 0.074(2) Uani 1 1 d .
H203 H 0.7852 0.6765 0.6876 0.089 Uiso 1 1 calc R
C204 C 0.7731(4) 0.5870(4) 0.6655(3) 0.082(2) Uani 1 1 d .
H204 H 0.7312 0.5942 0.6385 0.099 Uiso 1 1 calc R
C205 C 0.8005(4) 0.5273(4) 0.6750(3) 0.077(2) Uani 1 1 d .
H205 H 0.7773 0.4936 0.6553 0.092 Uiso 1 1 calc R
C206 C 0.8637(4) 0.5186(3) 0.7147(3) 0.0649(18) Uani 1 1 d .
H206 H 0.8839 0.4782 0.7215 0.078 Uiso 1 1 calc R
C207 C 0.9652(4) 0.5593(3) 0.7909(3) 0.094(2) Uani 1 1 d .
H20A H 0.9800 0.5157 0.7936 0.141 Uiso 1 1 calc R
H20B H 0.9469 0.5724 0.8227 0.141 Uiso 1 1 calc R
H20C H 1.0107 0.5841 0.7856 0.141 Uiso 1 1 calc R
Fe1 Fe 0.45595(3) 0.36734(3) 1.12842(2) 0.01956(14) Uani 1 1 d .
P1 P 0.52177(6) 0.45605(5) 1.13910(4) 0.0189(2) Uani 1 1 d .
P2 P 0.37052(6) 0.41818(5) 1.07194(4) 0.0193(2) Uani 1 1 d .
Fe2 Fe 0.70597(3) 0.23467(3) 0.56938(2) 0.01949(14) Uani 1 1 d .
P51 P 0.60274(6) 0.29027(5) 0.53697(4) 0.0236(3) Uani 1 1 d .
P52 P 0.62093(6) 0.15979(5) 0.57675(4) 0.0232(3) Uani 1 1 d .
Mo1 Mo 0.485354(19) 0.223471(16) 0.836167(14) 0.01936(9) Uani 1 1 d .
O1 O 0.35725(18) 0.32610(15) 0.78921(12) 0.0417(8) Uani 1 1 d .
O2 O 0.36183(17) 0.17935(13) 0.90693(12) 0.0349(8) Uani 1 1 d .
O51 O 0.40857(16) 0.13925(14) 0.74300(12) 0.0367(8) Uani 1 1 d .
O52 O 0.57533(18) 0.09397(15) 0.86188(14) 0.0475(9) Uani 1 1 d .
N1 N 0.55210(17) 0.28480(14) 0.89814(12) 0.0167(7) Uani 1 1 d .
N51 N 0.58608(17) 0.26774(14) 0.80195(12) 0.0197(7) Uani 1 1 d .
C1 C 0.4192(2) 0.2738(2) 1.13109(17) 0.0277(10) Uani 1 1 d .
C2 C 0.3722(2) 0.31141(19) 1.16053(18) 0.0299(11) Uani 1 1 d .
C3 C 0.4230(2) 0.3414(2) 1.20193(17) 0.0315(11) Uani 1 1 d .
C4 C 0.5031(2) 0.3210(2) 1.19893(17) 0.0299(11) Uani 1 1 d .
C5 C 0.5012(2) 0.27863(19) 1.15660(18) 0.0300(10) Uani 1 1 d .
C6 C 0.3923(3) 0.2321(2) 1.0859(2) 0.0451(13) Uani 1 1 d .
H6A H 0.4379 0.2130 1.0743 0.068 Uiso 1 1 calc R
H6B H 0.3634 0.2565 1.0579 0.068 Uiso 1 1 calc R
H6C H 0.3580 0.2000 1.0962 0.068 Uiso 1 1 calc R
C7 C 0.2817(2) 0.3101(2) 1.1533(2) 0.0438(13) Uani 1 1 d .
H7A H 0.2618 0.2869 1.1222 0.066 Uiso 1 1 calc R
H7B H 0.2615 0.3523 1.1501 0.066 Uiso 1 1 calc R
H7C H 0.2645 0.2903 1.1830 0.066 Uiso 1 1 calc R
C8 C 0.3989(3) 0.3772(2) 1.24660(17) 0.0407(12) Uani 1 1 d .
H8A H 0.4458 0.3921 1.2688 0.061 Uiso 1 1 calc R
H8B H 0.3690 0.3502 1.2663 0.061 Uiso 1 1 calc R
H8C H 0.3663 0.4124 1.2335 0.061 Uiso 1 1 calc R
C9 C 0.5745(3) 0.3358(2) 1.23941(18) 0.0416(12) Uani 1 1 d .
H9A H 0.5594 0.3655 1.2641 0.062 Uiso 1 1 calc R
H9B H 0.6162 0.3533 1.2226 0.062 Uiso 1 1 calc R
H9C H 0.5933 0.2979 1.2574 0.062 Uiso 1 1 calc R
C10 C 0.5693(2) 0.2412(2) 1.14137(19) 0.0399(12) Uani 1 1 d .
H10M H 0.5506 0.2169 1.1106 0.060 Uiso 1 1 calc R
H10N H 0.5899 0.2134 1.1695 0.060 Uiso 1 1 calc R
H10O H 0.6108 0.2692 1.1343 0.060 Uiso 1 1 calc R
C11 C 0.4772(2) 0.51395(17) 1.08839(15) 0.0200(9) Uani 1 1 d .
H11A H 0.4439 0.5436 1.1038 0.024 Uiso 1 1 calc R
H11B H 0.5195 0.5373 1.0755 0.024 Uiso 1 1 calc R
C12 C 0.4273(2) 0.47955(17) 1.04343(15) 0.0220(9) Uani 1 1 d .
H12A H 0.4616 0.4608 1.0208 0.026 Uiso 1 1 calc R
H12B H 0.3911 0.5086 1.0228 0.026 Uiso 1 1 calc R
C13 C 0.5262(2) 0.50266(18) 1.19910(16) 0.0222(9) Uani 1 1 d .
C14 C 0.4593(2) 0.53693(19) 1.20957(16) 0.0265(10) Uani 1 1 d .
H14 H 0.4128 0.5371 1.1852 0.032 Uiso 1 1 calc R
C15 C 0.4620(2) 0.5705(2) 1.25580(17) 0.0309(11) Uani 1 1 d .
H15 H 0.4174 0.5931 1.2620 0.037 Uiso 1 1 calc R
C16 C 0.5292(3) 0.5707(2) 1.29226(17) 0.0358(11) Uani 1 1 d .
H16 H 0.5300 0.5927 1.3235 0.043 Uiso 1 1 calc R
C17 C 0.5957(3) 0.5384(2) 1.28268(17) 0.0363(11) Uani 1 1 d .
H17 H 0.6420 0.5392 1.3072 0.044 Uiso 1 1 calc R
C18 C 0.5942(2) 0.5047(2) 1.23682(17) 0.0308(11) Uani 1 1 d .
H18 H 0.6397 0.4828 1.2310 0.037 Uiso 1 1 calc R
C19 C 0.6284(2) 0.4567(2) 1.13172(15) 0.0223(9) Uani 1 1 d .
C20 C 0.6698(2) 0.4011(2) 1.13150(15) 0.0265(10) Uani 1 1 d .
H20 H 0.6434 0.3632 1.1344 0.032 Uiso 1 1 calc R
C21 C 0.7514(2) 0.4009(2) 1.12691(19) 0.0409(13) Uani 1 1 d .
H21 H 0.7793 0.3631 1.1274 0.049 Uiso 1 1 calc R
C22 C 0.7893(3) 0.4565(3) 1.1217(2) 0.0520(15) Uani 1 1 d .
H22 H 0.8432 0.4565 1.1182 0.062 Uiso 1 1 calc R
C23 C 0.7486(3) 0.5127(3) 1.1216(2) 0.0488(14) Uani 1 1 d .
H23 H 0.7749 0.5505 1.1180 0.059 Uiso 1 1 calc R
C24 C 0.6686(2) 0.5126(2) 1.12679(17) 0.0325(11) Uani 1 1 d .
H24 H 0.6413 0.5505 1.1270 0.039 Uiso 1 1 calc R
C25 C 0.3177(2) 0.37681(18) 1.01456(16) 0.0230(9) Uani 1 1 d .
C26 C 0.3557(2) 0.36447(19) 0.97147(16) 0.0257(10) Uani 1 1 d .
H26 H 0.4080 0.3780 0.9716 0.031 Uiso 1 1 calc R
C27 C 0.3172(2) 0.33264(19) 0.92877(17) 0.0305(10) Uani 1 1 d .
H27 H 0.3433 0.3251 0.9002 0.037 Uiso 1 1 calc R
C28 C 0.2407(3) 0.3120(2) 0.92819(19) 0.0373(12) Uani 1 1 d .
H28 H 0.2146 0.2907 0.8992 0.045 Uiso 1 1 calc R
C29 C 0.2026(3) 0.3228(2) 0.9702(2) 0.0415(13) Uani 1 1 d .
H29 H 0.1508 0.3078 0.9699 0.050 Uiso 1 1 calc R
C30 C 0.2397(2) 0.35558(19) 1.01335(18) 0.0330(11) Uani 1 1 d .
H30 H 0.2127 0.3634 1.0414 0.040 Uiso 1 1 calc R
C31 C 0.2889(2) 0.46490(18) 1.09248(17) 0.0238(9) Uani 1 1 d .
C32 C 0.2341(2) 0.49704(19) 1.05678(18) 0.0280(10) Uani 1 1 d .
H32 H 0.2370 0.4945 1.0212 0.034 Uiso 1 1 calc R
C33 C 0.1753(2) 0.5328(2) 1.0739(2) 0.0393(12) Uani 1 1 d .
H33 H 0.1398 0.5555 1.0500 0.047 Uiso 1 1 calc R
C34 C 0.1688(2) 0.5352(2) 1.1265(2) 0.0415(14) Uani 1 1 d .
H34 H 0.1274 0.5579 1.1376 0.050 Uiso 1 1 calc R
C35 C 0.2231(3) 0.5043(2) 1.16272(19) 0.0366(12) Uani 1 1 d .
H35 H 0.2193 0.5067 1.1982 0.044 Uiso 1 1 calc R
C36 C 0.2839(2) 0.46949(19) 1.14577(17) 0.0285(10) Uani 1 1 d .
H36 H 0.3214 0.4491 1.1701 0.034 Uiso 1 1 calc R
C37 C 0.5078(2) 0.35321(18) 1.06960(16) 0.0209(9) Uani 1 1 d .
C38 C 0.5409(2) 0.34182(18) 1.03259(15) 0.0204(9) Uani 1 1 d .
C39 C 0.5723(2) 0.33119(18) 0.98461(15) 0.0202(9) Uani 1 1 d .
C40 C 0.6435(2) 0.35846(18) 0.97347(16) 0.0236(9) Uani 1 1 d .
H40 H 0.6754 0.3820 0.9988 0.028 Uiso 1 1 calc R
C41 C 0.6654(2) 0.35018(17) 0.92531(15) 0.0203(9) Uani 1 1 d .
H41 H 0.7123 0.3687 0.9179 0.024 Uiso 1 1 calc R
C42 C 0.6191(2) 0.31467(17) 0.88712(15) 0.0188(9) Uani 1 1 d .
C43 C 0.5312(2) 0.29371(18) 0.94554(16) 0.0224(9) Uani 1 1 d .
H43 H 0.4856 0.2732 0.9528 0.027 Uiso 1 1 calc R
C45 C 0.4059(3) 0.2925(2) 0.80733(17) 0.0282(10) Uani 1 1 d .
C46 C 0.4059(2) 0.19449(18) 0.87945(16) 0.0234(9) Uani 1 1 d .
C51 C 0.8275(2) 0.23327(18) 0.60434(16) 0.0207(9) Uani 1 1 d .
C52 C 0.8126(2) 0.18121(19) 0.57044(16) 0.0204(9) Uani 1 1 d .
C53 C 0.7868(2) 0.20473(19) 0.51839(16) 0.0232(10) Uani 1 1 d .
C54 C 0.7860(2) 0.2718(2) 0.52161(15) 0.0239(9) Uani 1 1 d .
C55 C 0.8094(2) 0.28889(18) 0.57479(16) 0.0213(9) Uani 1 1 d .
C56 C 0.8641(2) 0.23034(19) 0.66096(15) 0.0244(9) Uani 1 1 d .
H56A H 0.8679 0.2720 0.6754 0.037 Uiso 1 1 calc R
H56B H 0.9165 0.2122 0.6639 0.037 Uiso 1 1 calc R
H56C H 0.8312 0.2049 0.6798 0.037 Uiso 1 1 calc R
C57 C 0.8327(2) 0.11426(18) 0.58270(17) 0.0286(10) Uani 1 1 d .
H57A H 0.8158 0.0889 0.5523 0.043 Uiso 1 1 calc R
H57B H 0.8059 0.1005 0.6109 0.043 Uiso 1 1 calc R
H57C H 0.8895 0.1101 0.5928 0.043 Uiso 1 1 calc R
C58 C 0.7756(2) 0.1651(2) 0.46957(16) 0.0302(11) Uani 1 1 d .
H58A H 0.7792 0.1214 0.4790 0.045 Uiso 1 1 calc R
H58B H 0.8165 0.1752 0.4489 0.045 Uiso 1 1 calc R
H58C H 0.7240 0.1736 0.4497 0.045 Uiso 1 1 calc R
C59 C 0.7756(2) 0.3156(2) 0.47601(17) 0.0326(11) Uani 1 1 d .
H59A H 0.7594 0.2923 0.4444 0.049 Uiso 1 1 calc R
H59B H 0.8254 0.3365 0.4740 0.049 Uiso 1 1 calc R
H59C H 0.7355 0.3463 0.4803 0.049 Uiso 1 1 calc R
C60 C 0.8176(2) 0.35470(19) 0.59595(17) 0.0316(11) Uani 1 1 d .
H60A H 0.8345 0.3533 0.6331 0.047 Uiso 1 1 calc R
H60B H 0.7670 0.3758 0.5886 0.047 Uiso 1 1 calc R
H60C H 0.8566 0.3771 0.5797 0.047 Uiso 1 1 calc R
C61 C 0.5180(2) 0.26477(19) 0.56924(16) 0.0251(10) Uani 1 1 d .
H61A H 0.5231 0.2825 0.6042 0.030 Uiso 1 1 calc R
H61B H 0.4681 0.2795 0.5494 0.030 Uiso 1 1 calc R
C62 C 0.5177(2) 0.19390(19) 0.57231(17) 0.0283(10) Uani 1 1 d .
H62A H 0.4844 0.1772 0.5415 0.034 Uiso 1 1 calc R
H62B H 0.4945 0.1811 0.6028 0.034 Uiso 1 1 calc R
C63 C 0.6030(2) 0.3756(2) 0.54669(18) 0.0290(11) Uani 1 1 d .
C64 C 0.5994(2) 0.4003(2) 0.59671(19) 0.0322(11) Uani 1 1 d .
H64 H 0.5959 0.3731 0.6244 0.039 Uiso 1 1 calc R
C65 C 0.6010(3) 0.4646(2) 0.6052(2) 0.0438(13) Uani 1 1 d .
H65 H 0.5990 0.4802 0.6386 0.053 Uiso 1 1 calc R
C66 C 0.6056(3) 0.5056(2) 0.5645(2) 0.0510(15) Uani 1 1 d .
H66 H 0.6054 0.5488 0.5699 0.061 Uiso 1 1 calc R
C67 C 0.6105(3) 0.4815(2) 0.5155(2) 0.0511(15) Uani 1 1 d .
H67 H 0.6154 0.5090 0.4881 0.061 Uiso 1 1 calc R
C68 C 0.6082(2) 0.4179(2) 0.5062(2) 0.0389(12) Uani 1 1 d .
H68 H 0.6102 0.4029 0.4726 0.047 Uiso 1 1 calc R
C69 C 0.5590(2) 0.2843(2) 0.46749(16) 0.0288(10) Uani 1 1 d .
C70 C 0.4882(3) 0.3155(2) 0.44753(19) 0.0435(13) Uani 1 1 d .
H70 H 0.4639 0.3414 0.4694 0.052 Uiso 1 1 calc R
C71 C 0.4540(3) 0.3086(3) 0.3966(2) 0.0575(16) Uani 1 1 d .
H71 H 0.4074 0.3305 0.3841 0.069 Uiso 1 1 calc R
C72 C 0.4885(3) 0.2691(2) 0.36299(18) 0.0478(13) Uani 1 1 d .
H72 H 0.4648 0.2638 0.3284 0.057 Uiso 1 1 calc R
C73 C 0.5585(3) 0.2380(2) 0.38215(19) 0.0443(13) Uani 1 1 d .
H73 H 0.5829 0.2123 0.3602 0.053 Uiso 1 1 calc R
C74 C 0.5920(2) 0.2451(2) 0.43359(17) 0.0304(11) Uani 1 1 d .
H74 H 0.6383 0.2229 0.4461 0.036 Uiso 1 1 calc R
C75 C 0.6078(2) 0.0970(2) 0.52771(18) 0.0283(10) Uani 1 1 d .
C76 C 0.5624(3) 0.1064(2) 0.47890(19) 0.0398(12) Uani 1 1 d .
H76 H 0.5325 0.1430 0.4726 0.048 Uiso 1 1 calc R
C77 C 0.5610(3) 0.0618(3) 0.4391(2) 0.0561(15) Uani 1 1 d .
H77 H 0.5303 0.0688 0.4066 0.067 Uiso 1 1 calc R
C78 C 0.6046(3) 0.0082(3) 0.4478(2) 0.0568(16) Uani 1 1 d .
H78 H 0.6050 -0.0210 0.4211 0.068 Uiso 1 1 calc R
C79 C 0.6483(3) -0.0026(2) 0.4964(2) 0.0534(15) Uani 1 1 d .
H79 H 0.6768 -0.0399 0.5029 0.064 Uiso 1 1 calc R
C80 C 0.6496(2) 0.0416(2) 0.5352(2) 0.0378(12) Uani 1 1 d .
H80 H 0.6800 0.0338 0.5677 0.045 Uiso 1 1 calc R
C81 C 0.6281(2) 0.11372(19) 0.63758(17) 0.0292(10) Uani 1 1 d .
C82 C 0.6901(2) 0.12218(18) 0.67856(17) 0.0263(10) Uani 1 1 d .
H82 H 0.7309 0.1503 0.6749 0.032 Uiso 1 1 calc R
C83 C 0.6918(3) 0.0891(2) 0.72491(18) 0.0354(11) Uani 1 1 d .
H83 H 0.7341 0.0950 0.7519 0.042 Uiso 1 1 calc R
C84 C 0.6316(3) 0.0477(2) 0.7313(2) 0.0474(14) Uani 1 1 d .
H84 H 0.6322 0.0264 0.7628 0.057 Uiso 1 1 calc R
C85 C 0.5706(3) 0.0384(2) 0.6905(2) 0.0531(15) Uani 1 1 d .
H85 H 0.5304 0.0097 0.6943 0.064 Uiso 1 1 calc R
C86 C 0.5675(3) 0.0710(2) 0.6435(2) 0.0436(13) Uani 1 1 d .
H86 H 0.5256 0.0643 0.6163 0.052 Uiso 1 1 calc R
C87 C 0.6818(2) 0.26085(18) 0.63419(16) 0.0215(9) Uani 1 1 d .
C88 C 0.6719(2) 0.27438(19) 0.67905(16) 0.0233(9) Uani 1 1 d .
C89 C 0.6627(2) 0.28627(18) 0.73195(15) 0.0217(9) Uani 1 1 d .
C90 C 0.7148(2) 0.32301(19) 0.76525(16) 0.0243(10) Uani 1 1 d .
H90 H 0.7586 0.3413 0.7534 0.029 Uiso 1 1 calc R
C91 C 0.7023(2) 0.33270(19) 0.81568(16) 0.0245(10) Uani 1 1 d .
H91 H 0.7376 0.3577 0.8379 0.029 Uiso 1 1 calc R
C92 C 0.6367(2) 0.30516(18) 0.83402(15) 0.0188(9) Uani 1 1 d .
C93 C 0.5993(2) 0.25920(17) 0.75274(15) 0.0202(9) Uani 1 1 d .
H93 H 0.5641 0.2336 0.7310 0.024 Uiso 1 1 calc R
C95 C 0.4358(2) 0.17157(19) 0.77744(17) 0.0224(9) Uani 1 1 d .
C96 C 0.5485(2) 0.1435(2) 0.85524(16) 0.0283(10) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
N N 0.0061 0.0033 '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
C302 C301 C303 116.0(13) . 3_567
C301 C302 C303 95.5(14) . .
C301 C302 C304 161(2) . .
C303 C302 C304 65.2(16) . .
C304 C303 C301 146.6(18) . 3_567
C304 C303 C302 64.8(15) . .
C301 C303 C302 148.1(17) 3_567 .
C303 C304 C302 50.0(7) . .
C102 C101 H10A 109.5 . .
C102 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C102 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C103 C102 C101 110.9(10) . .
C103 C102 H10D 109.5 . .
C101 C102 H10D 109.5 . .
C103 C102 H10E 109.4 . .
C101 C102 H10E 109.4 . .
H10D C102 H10E 108.0 . .
C104 C103 C102 110.1(8) . .
C104 C103 H10F 109.6 . .
C102 C103 H10F 109.6 . .
C104 C103 H10G 109.6 . .
C102 C103 H10G 109.6 . .
H10F C103 H10G 108.1 . .
C103 C104 C105 106.8(9) . .
C103 C104 H10H 110.4 . .
C105 C104 H10H 110.3 . .
C103 C104 H10I 110.4 . .
C105 C104 H10I 110.4 . .
H10H C104 H10I 108.6 . .
C104 C105 H10J 109.5 . .
C104 C105 H10K 109.4 . .
H10J C105 H10K 109.5 . .
C104 C105 H10L 109.5 . .
H10J C105 H10L 109.5 . .
H10K C105 H10L 109.5 . .
C202 C201 C206 117.5(6) . .
C202 C201 C207 119.7(6) . .
C206 C201 C207 122.7(6) . .
C201 C202 C203 121.6(6) . .
C201 C202 H202 119.2 . .
C203 C202 H202 119.2 . .
C204 C203 C202 119.7(7) . .
C204 C203 H203 120.1 . .
C202 C203 H203 120.1 . .
C203 C204 C205 121.6(7) . .
C203 C204 H204 119.2 . .
C205 C204 H204 119.2 . .
C204 C205 C206 117.7(7) . .
C204 C205 H205 121.2 . .
C206 C205 H205 121.2 . .
C205 C206 C201 121.9(6) . .
C205 C206 H206 119.0 . .
C201 C206 H206 119.1 . .
C201 C207 H20A 109.5 . .
C201 C207 H20B 109.5 . .
H20A C207 H20B 109.5 . .
C201 C207 H20C 109.5 . .
H20A C207 H20C 109.5 . .
H20B C207 H20C 109.5 . .
C37 Fe1 C1 92.97(16) . .
C37 Fe1 C2 130.30(17) . .
C1 Fe1 C2 39.69(15) . .
C37 Fe1 C5 87.00(16) . .
C1 Fe1 C5 40.16(15) . .
C2 Fe1 C5 66.01(15) . .
C37 Fe1 C4 117.25(17) . .
C1 Fe1 C4 66.67(17) . .
C2 Fe1 C4 65.65(16) . .
C5 Fe1 C4 38.96(16) . .
C37 Fe1 C3 153.01(17) . .
C1 Fe1 C3 66.71(17) . .
C2 Fe1 C3 39.00(16) . .
C5 Fe1 C3 66.01(16) . .
C4 Fe1 C3 39.48(15) . .
C37 Fe1 P2 83.20(12) . .
C1 Fe1 P2 108.92(12) . .
C2 Fe1 P2 97.26(12) . .
C5 Fe1 P2 147.01(13) . .
C4 Fe1 P2 158.75(12) . .
C3 Fe1 P2 119.27(11) . .
C37 Fe1 P1 87.07(12) . .
C1 Fe1 P1 165.01(12) . .
C2 Fe1 P1 142.62(13) . .
C5 Fe1 P1 124.96(12) . .
C4 Fe1 P1 100.03(12) . .
C3 Fe1 P1 107.93(14) . .
P2 Fe1 P1 85.99(4) . .
C13 P1 C19 99.70(18) . .
C13 P1 C11 101.40(18) . .
C19 P1 C11 102.65(17) . .
C13 P1 Fe1 121.87(13) . .
C19 P1 Fe1 118.78(14) . .
C11 P1 Fe1 109.61(12) . .
C25 P2 C12 103.65(18) . .
C25 P2 C31 101.36(18) . .
C12 P2 C31 101.10(18) . .
C25 P2 Fe1 119.72(13) . .
C12 P2 Fe1 106.66(13) . .
C31 P2 Fe1 121.60(14) . .
C87 Fe2 C55 94.06(16) . .
C87 Fe2 C51 87.25(15) . .
C55 Fe2 C51 39.39(14) . .
C87 Fe2 C54 131.14(16) . .
C55 Fe2 C54 39.48(15) . .
C51 Fe2 C54 65.72(14) . .
C87 Fe2 C52 116.60(16) . .
C55 Fe2 C52 65.97(15) . .
C51 Fe2 C52 38.80(14) . .
C54 Fe2 C52 65.86(15) . .
C87 Fe2 C53 152.88(16) . .
C55 Fe2 C53 66.19(15) . .
C51 Fe2 C53 65.66(15) . .
C54 Fe2 C53 39.23(15) . .
C52 Fe2 C53 39.47(14) . .
C87 Fe2 P51 84.89(12) . .
C55 Fe2 P51 110.08(11) . .
C51 Fe2 P51 147.72(11) . .
C54 Fe2 P51 96.90(11) . .
C52 Fe2 P51 157.97(11) . .
C53 Fe2 P51 118.52(11) . .
C87 Fe2 P52 84.37(12) . .
C55 Fe2 P52 163.80(11) . .
C51 Fe2 P52 124.42(11) . .
C54 Fe2 P52 144.48(12) . .
C52 Fe2 P52 100.29(11) . .
C53 Fe2 P52 109.28(12) . .
P51 Fe2 P52 85.88(4) . .
C63 P51 C69 101.2(2) . .
C63 P51 C61 102.40(18) . .
C69 P51 C61 101.30(18) . .
C63 P51 Fe2 120.12(14) . .
C69 P51 Fe2 121.37(14) . .
C61 P51 Fe2 107.48(13) . .
C75 P52 C81 100.9(2) . .
C75 P52 C62 103.03(19) . .
C81 P52 C62 101.41(18) . .
C75 P52 Fe2 119.07(14) . .
C81 P52 Fe2 120.39(14) . .
C62 P52 Fe2 109.48(13) . .
C95 Mo1 C46 90.87(16) . .
C95 Mo1 C96 82.17(16) . .
C46 Mo1 C96 88.80(16) . .
C95 Mo1 C45 86.66(16) . .
C46 Mo1 C45 87.97(16) . .
C96 Mo1 C45 168.32(17) . .
C95 Mo1 N1 173.96(13) . .
C46 Mo1 N1 95.12(13) . .
C96 Mo1 N1 97.17(14) . .
C45 Mo1 N1 94.30(14) . .
C95 Mo1 N51 101.09(14) . .
C46 Mo1 N51 168.04(14) . .
C96 Mo1 N51 92.54(13) . .
C45 Mo1 N51 92.94(14) . .
N1 Mo1 N51 72.92(11) . .
C43 N1 C42 117.9(3) . .
C43 N1 Mo1 124.3(2) . .
C42 N1 Mo1 117.8(2) . .
C93 N51 C92 118.7(3) . .
C93 N51 Mo1 124.4(3) . .
C92 N51 Mo1 116.9(2) . .
C2 C1 C5 106.8(4) . .
C2 C1 C6 128.8(4) . .
C5 C1 C6 124.2(4) . .
C2 C1 Fe1 71.1(2) . .
C5 C1 Fe1 71.2(2) . .
C6 C1 Fe1 126.9(3) . .
C3 C2 C1 109.4(4) . .
C3 C2 C7 125.9(4) . .
C1 C2 C7 123.9(4) . .
C3 C2 Fe1 71.3(2) . .
C1 C2 Fe1 69.2(2) . .
C7 C2 Fe1 133.4(3) . .
C2 C3 C4 107.0(4) . .
C2 C3 C8 127.5(4) . .
C4 C3 C8 124.5(4) . .
C2 C3 Fe1 69.7(2) . .
C4 C3 Fe1 69.7(2) . .
C8 C3 Fe1 134.2(3) . .
C5 C4 C3 108.8(4) . .
C5 C4 C9 126.3(4) . .
C3 C4 C9 124.3(4) . .
C5 C4 Fe1 70.7(2) . .
C3 C4 Fe1 70.8(2) . .
C9 C4 Fe1 131.2(3) . .
C4 C5 C1 107.8(4) . .
C4 C5 C10 127.8(4) . .
C1 C5 C10 124.3(4) . .
C4 C5 Fe1 70.4(2) . .
C1 C5 Fe1 68.7(2) . .
C10 C5 Fe1 129.2(3) . .
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 109.4 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10M 109.5 . .
C5 C10 H10N 109.5 . .
H10M C10 H10N 109.5 . .
C5 C10 H10O 109.5 . .
H10M C10 H10O 109.5 . .
H10N C10 H10O 109.5 . .
C12 C11 P1 109.7(3) . .
C12 C11 H11A 109.7 . .
P1 C11 H11A 109.7 . .
C12 C11 H11B 109.7 . .
P1 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
C11 C12 P2 107.4(3) . .
C11 C12 H12A 110.2 . .
P2 C12 H12A 110.2 . .
C11 C12 H12B 110.2 . .
P2 C12 H12B 110.2 . .
H12A C12 H12B 108.5 . .
C18 C13 C14 117.0(4) . .
C18 C13 P1 122.2(3) . .
C14 C13 P1 120.8(3) . .
C15 C14 C13 120.7(4) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C16 C15 C14 120.9(4) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C17 119.6(4) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C16 C17 C18 120.4(4) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C13 121.5(4) . .
C17 C18 H18 119.3 . .
C13 C18 H18 119.3 . .
C20 C19 C24 118.6(3) . .
C20 C19 P1 120.1(3) . .
C24 C19 P1 121.3(3) . .
C19 C20 C21 120.8(4) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C22 C21 C20 119.3(4) . .
C22 C21 H21 120.4 . .
C20 C21 H21 120.4 . .
C21 C22 C23 120.7(4) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C24 C23 C22 119.6(4) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C23 C24 C19 120.9(4) . .
C23 C24 H24 119.5 . .
C19 C24 H24 119.5 . .
C30 C25 C26 118.2(4) . .
C30 C25 P2 121.2(3) . .
C26 C25 P2 120.6(3) . .
C27 C26 C25 121.0(4) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C28 C27 C26 120.1(4) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C29 C28 C27 120.0(4) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 120.9(4) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C29 C30 C25 119.8(4) . .
C29 C30 H30 120.1 . .
C25 C30 H30 120.1 . .
C32 C31 C36 119.2(4) . .
C32 C31 P2 121.9(3) . .
C36 C31 P2 118.8(3) . .
C33 C32 C31 120.1(4) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C34 120.4(4) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C35 C34 C33 120.5(4) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C34 C35 C36 119.4(4) . .
C34 C35 H35 120.3 . .
C36 C35 H35 120.3 . .
C35 C36 C31 120.4(4) . .
C35 C36 H36 119.8 . .
C31 C36 H36 119.8 . .
C38 C37 Fe1 177.5(4) . .
C37 C38 C39 173.3(4) . .
C43 C39 C40 116.0(3) . .
C43 C39 C38 120.5(3) . .
C40 C39 C38 123.5(4) . .
C41 C40 C39 119.6(4) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C40 C41 C42 121.1(4) . .
C40 C41 H41 119.4 . .
C42 C41 H41 119.4 . .
N1 C42 C41 120.1(3) . .
N1 C42 C92 115.1(3) . .
C41 C42 C92 124.7(3) . .
N1 C43 C39 125.0(4) . .
N1 C43 H43 117.5 . .
C39 C43 H43 117.5 . .
O1 C45 Mo1 173.3(4) . .
O2 C46 Mo1 176.3(4) . .
C52 C51 C55 108.4(4) . .
C52 C51 C56 125.6(4) . .
C55 C51 C56 125.7(4) . .
C52 C51 Fe2 71.0(2) . .
C55 C51 Fe2 69.0(2) . .
C56 C51 Fe2 130.3(2) . .
C51 C52 C53 108.0(3) . .
C51 C52 C57 127.2(4) . .
C53 C52 C57 124.0(4) . .
C51 C52 Fe2 70.2(2) . .
C53 C52 Fe2 70.5(2) . .
C57 C52 Fe2 132.9(3) . .
C54 C53 C52 107.2(4) . .
C54 C53 C58 127.3(4) . .
C52 C53 C58 124.8(4) . .
C54 C53 Fe2 69.8(2) . .
C52 C53 Fe2 70.0(2) . .
C58 C53 Fe2 132.3(3) . .
C55 C54 C53 108.0(4) . .
C55 C54 C59 126.0(4) . .
C53 C54 C59 125.4(4) . .
C55 C54 Fe2 68.9(2) . .
C53 C54 Fe2 71.0(2) . .
C59 C54 Fe2 133.2(3) . .
C51 C55 C54 108.3(3) . .
C51 C55 C60 125.6(4) . .
C54 C55 C60 126.1(4) . .
C51 C55 Fe2 71.6(2) . .
C54 C55 Fe2 71.6(2) . .
C60 C55 Fe2 124.8(3) . .
C51 C56 H56A 109.5 . .
C51 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C51 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C52 C57 H57A 109.5 . .
C52 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C52 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C53 C58 H58A 109.5 . .
C53 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C53 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C54 C59 H59A 109.5 . .
C54 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C54 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C55 C60 H60A 109.5 . .
C55 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C55 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 P51 109.0(3) . .
C62 C61 H61A 109.9 . .
P51 C61 H61A 109.9 . .
C62 C61 H61B 109.9 . .
P51 C61 H61B 109.9 . .
H61A C61 H61B 108.3 . .
C61 C62 P52 112.2(3) . .
C61 C62 H62A 109.2 . .
P52 C62 H62A 109.2 . .
C61 C62 H62B 109.2 . .
P52 C62 H62B 109.2 . .
H62A C62 H62B 107.9 . .
C68 C63 C64 117.8(4) . .
C68 C63 P51 122.4(4) . .
C64 C63 P51 119.8(3) . .
C65 C64 C63 120.9(4) . .
C65 C64 H64 119.5 . .
C63 C64 H64 119.5 . .
C64 C65 C66 120.3(5) . .
C64 C65 H65 119.9 . .
C66 C65 H65 119.9 . .
C67 C66 C65 119.1(5) . .
C67 C66 H66 120.5 . .
C65 C66 H66 120.4 . .
C66 C67 C68 121.4(5) . .
C66 C67 H67 119.3 . .
C68 C67 H67 119.3 . .
C67 C68 C63 120.5(5) . .
C67 C68 H68 119.7 . .
C63 C68 H68 119.7 . .
C74 C69 C70 117.1(4) . .
C74 C69 P51 121.2(3) . .
C70 C69 P51 121.6(3) . .
C71 C70 C69 121.4(4) . .
C71 C70 H70 119.3 . .
C69 C70 H70 119.3 . .
C70 C71 C72 120.6(5) . .
C70 C71 H71 119.7 . .
C72 C71 H71 119.7 . .
C73 C72 C71 118.7(5) . .
C73 C72 H72 120.7 . .
C71 C72 H72 120.7 . .
C74 C73 C72 120.1(4) . .
C74 C73 H73 120.0 . .
C72 C73 H73 120.0 . .
C73 C74 C69 122.1(4) . .
C73 C74 H74 118.9 . .
C69 C74 H74 118.9 . .
C80 C75 C76 117.1(4) . .
C80 C75 P52 121.5(3) . .
C76 C75 P52 121.0(3) . .
C75 C76 C77 121.1(5) . .
C75 C76 H76 119.5 . .
C77 C76 H76 119.5 . .
C78 C77 C76 120.0(5) . .
C78 C77 H77 120.0 . .
C76 C77 H77 120.0 . .
C77 C78 C79 119.7(5) . .
C77 C78 H78 120.2 . .
C79 C78 H78 120.2 . .
C78 C79 C80 120.0(5) . .
C78 C79 H79 120.0 . .
C80 C79 H79 120.0 . .
C75 C80 C79 122.2(5) . .
C75 C80 H80 118.9 . .
C79 C80 H80 118.9 . .
C82 C81 C86 119.0(4) . .
C82 C81 P52 121.9(3) . .
C86 C81 P52 119.0(3) . .
C81 C82 C83 120.7(4) . .
C81 C82 H82 119.7 . .
C83 C82 H82 119.7 . .
C84 C83 C82 120.6(4) . .
C84 C83 H83 119.7 . .
C82 C83 H83 119.7 . .
C83 C84 C85 118.9(4) . .
C83 C84 H84 120.5 . .
C85 C84 H84 120.6 . .
C84 C85 C86 121.5(5) . .
C84 C85 H85 119.2 . .
C86 C85 H85 119.2 . .
C85 C86 C81 119.2(5) . .
C85 C86 H86 120.4 . .
C81 C86 H86 120.4 . .
C88 C87 Fe2 173.7(3) . .
C87 C88 C89 176.3(4) . .
C90 C89 C93 116.7(4) . .
C90 C89 C88 123.4(4) . .
C93 C89 C88 119.9(4) . .
C91 C90 C89 120.3(4) . .
C91 C90 H90 119.8 . .
C89 C90 H90 119.8 . .
C90 C91 C92 120.3(4) . .
C90 C91 H91 119.8 . .
C92 C91 H91 119.9 . .
N51 C92 C91 119.9(3) . .
N51 C92 C42 117.1(3) . .
C91 C92 C42 123.0(4) . .
N51 C93 C89 124.1(4) . .
N51 C93 H93 118.0 . .
C89 C93 H93 118.0 . .
O51 C95 Mo1 177.6(3) . .
O52 C96 Mo1 170.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C301 C302 1.50(2) .
C301 C303 1.200(17) 3_567
C302 C303 1.30(2) .
C302 C304 1.53(3) .
C303 C304 1.540(16) .
C303 C301 1.200(17) 3_567
C101 C102 1.512(11) .
C101 H10A 0.9600 .
C101 H10B 0.9600 .
C101 H10C 0.9600 .
C102 C103 1.485(13) .
C102 H10D 0.9700 .
C102 H10E 0.9700 .
C103 C104 1.482(12) .
C103 H10F 0.9700 .
C103 H10G 0.9700 .
C104 C105 1.506(10) .
C104 H10H 0.9700 .
C104 H10I 0.9700 .
C105 H10J 0.9600 .
C105 H10K 0.9600 .
C105 H10L 0.9600 .
C201 C202 1.348(7) .
C201 C206 1.393(8) .
C201 C207 1.524(8) .
C202 C203 1.370(8) .
C202 H202 0.9300 .
C203 C204 1.352(9) .
C203 H203 0.9300 .
C204 C205 1.360(9) .
C204 H204 0.9300 .
C205 C206 1.379(8) .
C205 H205 0.9300 .
C206 H206 0.9300 .
C207 H20A 0.9600 .
C207 H20B 0.9600 .
C207 H20C 0.9600 .
Fe1 C37 1.892(4) .
Fe1 C1 2.089(4) .
Fe1 C2 2.113(4) .
Fe1 C5 2.122(4) .
Fe1 C4 2.119(4) .
Fe1 C3 2.133(4) .
Fe1 P2 2.1796(12) .
Fe1 P1 2.1866(12) .
P1 C13 1.833(4) .
P1 C19 1.842(4) .
P1 C11 1.872(4) .
P2 C25 1.836(4) .
P2 C12 1.839(4) .
P2 C31 1.843(4) .
Fe2 C87 1.869(4) .
Fe2 C55 2.083(4) .
Fe2 C51 2.118(4) .
Fe2 C54 2.119(4) .
Fe2 C52 2.129(3) .
Fe2 C53 2.135(4) .
Fe2 P51 2.1695(12) .
Fe2 P52 2.1735(12) .
P51 C63 1.831(4) .
P51 C69 1.841(4) .
P51 C61 1.846(4) .
P52 C75 1.832(4) .
P52 C81 1.841(4) .
P52 C62 1.878(4) .
Mo1 C95 1.960(4) .
Mo1 C46 1.973(4) .
Mo1 C96 2.030(5) .
Mo1 C45 2.053(5) .
Mo1 N1 2.235(3) .
Mo1 N51 2.243(3) .
O1 C45 1.136(5) .
O2 C46 1.151(4) .
O51 C95 1.163(4) .
O52 C96 1.149(5) .
N1 C43 1.340(5) .
N1 C42 1.366(4) .
N51 C93 1.337(5) .
N51 C92 1.356(5) .
C1 C2 1.427(6) .
C1 C5 1.446(6) .
C1 C6 1.481(6) .
C2 C3 1.417(6) .
C2 C7 1.515(5) .
C3 C4 1.436(5) .
C3 C8 1.491(6) .
C4 C5 1.414(6) .
C4 C9 1.507(6) .
C5 C10 1.501(5) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10M 0.9600 .
C10 H10N 0.9600 .
C10 H10O 0.9600 .
C11 C12 1.517(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C18 1.392(5) .
C13 C14 1.406(5) .
C14 C15 1.387(5) .
C14 H14 0.9300 .
C15 C16 1.363(6) .
C15 H15 0.9300 .
C16 C17 1.372(5) .
C16 H16 0.9300 .
C17 C18 1.383(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.376(5) .
C19 C24 1.384(5) .
C20 C21 1.404(5) .
C20 H20 0.9300 .
C21 C22 1.361(6) .
C21 H21 0.9300 .
C22 C23 1.380(7) .
C22 H22 0.9300 .
C23 C24 1.380(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C30 1.390(5) .
C25 C26 1.393(5) .
C26 C27 1.372(5) .
C26 H26 0.9300 .
C27 C28 1.364(6) .
C27 H27 0.9300 .
C28 C29 1.364(6) .
C28 H28 0.9300 .
C29 C30 1.383(6) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.385(5) .
C31 C36 1.397(6) .
C32 C33 1.378(5) .
C32 H32 0.9300 .
C33 C34 1.382(7) .
C33 H33 0.9300 .
C34 C35 1.375(6) .
C34 H34 0.9300 .
C35 C36 1.391(5) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.204(5) .
C38 C39 1.439(5) .
C39 C43 1.388(5) .
C39 C40 1.405(5) .
C40 C41 1.364(5) .
C40 H40 0.9300 .
C41 C42 1.387(5) .
C41 H41 0.9300 .
C42 C92 1.462(5) .
C43 H43 0.9300 .
C51 C52 1.411(5) .
C51 C55 1.416(5) .
C51 C56 1.502(5) .
C52 C53 1.440(5) .
C52 C57 1.487(5) .
C53 C54 1.428(6) .
C53 C58 1.505(5) .
C54 C55 1.419(5) .
C54 C59 1.492(5) .
C55 C60 1.501(5) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C62 1.509(5) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 C68 1.393(6) .
C63 C64 1.406(6) .
C64 C65 1.384(6) .
C64 H64 0.9300 .
C65 C66 1.379(7) .
C65 H65 0.9300 .
C66 C67 1.380(7) .
C66 H66 0.9300 .
C67 C68 1.374(6) .
C67 H67 0.9300 .
C68 H68 0.9300 .
C69 C74 1.386(5) .
C69 C70 1.398(6) .
C70 C71 1.362(6) .
C70 H70 0.9300 .
C71 C72 1.400(6) .
C71 H71 0.9300 .
C72 C73 1.380(6) .
C72 H72 0.9300 .
C73 C74 1.373(6) .
C73 H73 0.9300 .
C74 H74 0.9300 .
C75 C80 1.371(6) .
C75 C76 1.389(6) .
C76 C77 1.397(6) .
C76 H76 0.9300 .
C77 C78 1.358(7) .
C77 H77 0.9300 .
C78 C79 1.376(7) .
C78 H78 0.9300 .
C79 C80 1.373(6) .
C79 H79 0.9300 .
C80 H80 0.9300 .
C81 C82 1.385(6) .
C81 C86 1.394(5) .
C82 C83 1.386(6) .
C82 H82 0.9300 .
C83 C84 1.375(6) .
C83 H83 0.9300 .
C84 C85 1.375(7) .
C84 H84 0.9300 .
C85 C86 1.393(6) .
C85 H85 0.9300 .
C86 H86 0.9300 .
C87 C88 1.231(5) .
C88 C89 1.422(5) .
C89 C90 1.377(5) .
C89 C93 1.395(5) .
C90 C91 1.367(5) .
C90 H90 0.9300 .
C91 C92 1.400(5) .
C91 H91 0.9300 .
C93 H93 0.9300 .
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_1
_geom_torsion_site_symmetry_4
C303 C301 C302 C303 5.3(18) 3_567 .
C303 C301 C302 C304 7(4) 3_567 .
C301 C302 C303 C304 179.3(12) . .
C301 C302 C303 C301 -9(3) . 3_567
C304 C302 C303 C301 172(3) . 3_567
C301 C303 C304 C302 -172(3) 3_567 .
C301 C302 C304 C303 -2(3) . .
C101 C102 C103 C104 178.7(8) . .
C102 C103 C104 C105 -176.9(8) . .
C206 C201 C202 C203 0.0(8) . .
C207 C201 C202 C203 -176.9(5) . .
C201 C202 C203 C204 -0.3(9) . .
C202 C203 C204 C205 1.0(10) . .
C203 C204 C205 C206 -1.2(10) . .
C204 C205 C206 C201 0.9(9) . .
C202 C201 C206 C205 -0.3(8) . .
C207 C201 C206 C205 176.5(5) . .
C37 Fe1 P1 C13 -167.77(19) . .
C1 Fe1 P1 C13 -77.2(5) . .
C2 Fe1 P1 C13 12.1(3) . .
C5 Fe1 P1 C13 -83.5(2) . .
C4 Fe1 P1 C13 -50.61(19) . .
C3 Fe1 P1 C13 -10.66(19) . .
P2 Fe1 P1 C13 108.84(16) . .
C37 Fe1 P1 C19 -43.17(19) . .
C1 Fe1 P1 C19 47.4(5) . .
C2 Fe1 P1 C19 136.7(2) . .
C5 Fe1 P1 C19 41.1(2) . .
C4 Fe1 P1 C19 73.99(19) . .
C3 Fe1 P1 C19 113.94(19) . .
P2 Fe1 P1 C19 -126.55(15) . .
C37 Fe1 P1 C11 74.29(17) . .
C1 Fe1 P1 C11 164.9(5) . .
C2 Fe1 P1 C11 -105.8(2) . .
C5 Fe1 P1 C11 158.57(19) . .
C4 Fe1 P1 C11 -168.55(17) . .
C3 Fe1 P1 C11 -128.60(17) . .
P2 Fe1 P1 C11 -9.09(13) . .
C37 Fe1 P2 C25 59.43(19) . .
C1 Fe1 P2 C25 -31.39(19) . .
C2 Fe1 P2 C25 -70.5(2) . .
C5 Fe1 P2 C25 -14.3(3) . .
C4 Fe1 P2 C25 -105.5(4) . .
C3 Fe1 P2 C25 -104.7(2) . .
P1 Fe1 P2 C25 146.96(15) . .
C37 Fe1 P2 C12 -57.60(18) . .
C1 Fe1 P2 C12 -148.42(18) . .
C2 Fe1 P2 C12 172.50(18) . .
C5 Fe1 P2 C12 -131.3(2) . .
C4 Fe1 P2 C12 137.5(4) . .
C3 Fe1 P2 C12 138.3(2) . .
P1 Fe1 P2 C12 29.93(14) . .
C37 Fe1 P2 C31 -172.43(19) . .
C1 Fe1 P2 C31 96.74(19) . .
C2 Fe1 P2 C31 57.66(19) . .
C5 Fe1 P2 C31 113.9(2) . .
C4 Fe1 P2 C31 22.6(4) . .
C3 Fe1 P2 C31 23.4(2) . .
P1 Fe1 P2 C31 -84.91(15) . .
C87 Fe2 P51 C63 64.0(2) . .
C55 Fe2 P51 C63 -28.4(2) . .
C51 Fe2 P51 C63 -12.6(3) . .
C54 Fe2 P51 C63 -66.8(2) . .
C52 Fe2 P51 C63 -103.8(3) . .
C53 Fe2 P51 C63 -101.5(2) . .
P52 Fe2 P51 C63 148.74(17) . .
C87 Fe2 P51 C69 -167.9(2) . .
C55 Fe2 P51 C69 99.6(2) . .
C51 Fe2 P51 C69 115.5(3) . .
C54 Fe2 P51 C69 61.2(2) . .
C52 Fe2 P51 C69 24.3(3) . .
C53 Fe2 P51 C69 26.5(2) . .
P52 Fe2 P51 C69 -83.19(16) . .
C87 Fe2 P51 C61 -52.26(18) . .
C55 Fe2 P51 C61 -144.73(18) . .
C51 Fe2 P51 C61 -128.9(2) . .
C54 Fe2 P51 C61 176.86(18) . .
C52 Fe2 P51 C61 139.9(3) . .
C53 Fe2 P51 C61 142.17(19) . .
P52 Fe2 P51 C61 32.44(15) . .
C87 Fe2 P52 C75 -174.2(2) . .
C55 Fe2 P52 C75 -89.1(4) . .
C51 Fe2 P52 C75 -91.5(2) . .
C54 Fe2 P52 C75 4.4(3) . .
C52 Fe2 P52 C75 -58.2(2) . .
C53 Fe2 P52 C75 -18.3(2) . .
P51 Fe2 P52 C75 100.52(17) . .
C87 Fe2 P52 C81 -49.05(19) . .
C55 Fe2 P52 C81 36.1(4) . .
C51 Fe2 P52 C81 33.7(2) . .
C54 Fe2 P52 C81 129.6(2) . .
C52 Fe2 P52 C81 67.02(19) . .
C53 Fe2 P52 C81 106.87(19) . .
P51 Fe2 P52 C81 -134.31(16) . .
C87 Fe2 P52 C62 67.73(19) . .
C55 Fe2 P52 C62 152.9(4) . .
C51 Fe2 P52 C62 150.49(19) . .
C54 Fe2 P52 C62 -113.6(2) . .
C52 Fe2 P52 C62 -176.20(18) . .
C53 Fe2 P52 C62 -136.34(19) . .
P51 Fe2 P52 C62 -17.53(15) . .
C95 Mo1 N1 C43 -175.3(12) . .
C46 Mo1 N1 C43 -2.6(3) . .
C96 Mo1 N1 C43 -92.0(3) . .
C45 Mo1 N1 C43 85.8(3) . .
N51 Mo1 N1 C43 177.6(3) . .
C95 Mo1 N1 C42 4.0(14) . .
C46 Mo1 N1 C42 176.8(3) . .
C96 Mo1 N1 C42 87.4(3) . .
C45 Mo1 N1 C42 -94.9(3) . .
N51 Mo1 N1 C42 -3.1(2) . .
C95 Mo1 N51 C93 2.9(3) . .
C46 Mo1 N51 C93 -178.4(6) . .
C96 Mo1 N51 C93 85.4(3) . .
C45 Mo1 N51 C93 -84.2(3) . .
N1 Mo1 N51 C93 -177.8(3) . .
C95 Mo1 N51 C92 -176.6(3) . .
C46 Mo1 N51 C92 2.2(8) . .
C96 Mo1 N51 C92 -94.1(3) . .
C45 Mo1 N51 C92 96.3(3) . .
N1 Mo1 N51 C92 2.7(2) . .
C37 Fe1 C1 C2 -162.1(3) . .
C5 Fe1 C1 C2 116.1(4) . .
C4 Fe1 C1 C2 79.4(3) . .
C3 Fe1 C1 C2 36.3(2) . .
P2 Fe1 C1 C2 -78.3(3) . .
P1 Fe1 C1 C2 108.1(5) . .
C37 Fe1 C1 C5 81.8(3) . .
C2 Fe1 C1 C5 -116.1(4) . .
C4 Fe1 C1 C5 -36.7(2) . .
C3 Fe1 C1 C5 -79.8(3) . .
P2 Fe1 C1 C5 165.6(2) . .
P1 Fe1 C1 C5 -8.0(6) . .
C37 Fe1 C1 C6 -37.3(4) . .
C2 Fe1 C1 C6 124.8(5) . .
C5 Fe1 C1 C6 -119.1(5) . .
C4 Fe1 C1 C6 -155.8(4) . .
C3 Fe1 C1 C6 161.1(4) . .
P2 Fe1 C1 C6 46.5(4) . .
P1 Fe1 C1 C6 -127.1(4) . .
C5 C1 C2 C3 2.5(5) . .
C6 C1 C2 C3 177.3(4) . .
Fe1 C1 C2 C3 -60.1(3) . .
C5 C1 C2 C7 -168.3(4) . .
C6 C1 C2 C7 6.5(7) . .
Fe1 C1 C2 C7 129.1(4) . .
C5 C1 C2 Fe1 62.6(3) . .
C6 C1 C2 Fe1 -122.6(5) . .
C37 Fe1 C2 C3 144.0(3) . .
C1 Fe1 C2 C3 120.3(4) . .
C5 Fe1 C2 C3 80.9(3) . .
C4 Fe1 C2 C3 38.1(2) . .
P2 Fe1 C2 C3 -128.7(2) . .
P1 Fe1 C2 C3 -35.8(3) . .
C37 Fe1 C2 C1 23.8(3) . .
C5 Fe1 C2 C1 -39.3(3) . .
C4 Fe1 C2 C1 -82.2(3) . .
C3 Fe1 C2 C1 -120.3(4) . .
P2 Fe1 C2 C1 111.0(2) . .
P1 Fe1 C2 C1 -156.1(2) . .
C37 Fe1 C2 C7 -93.8(5) . .
C1 Fe1 C2 C7 -117.6(6) . .
C5 Fe1 C2 C7 -156.9(5) . .
C4 Fe1 C2 C7 160.2(5) . .
C3 Fe1 C2 C7 122.1(6) . .
P2 Fe1 C2 C7 -6.6(5) . .
P1 Fe1 C2 C7 86.3(5) . .
C1 C2 C3 C4 -1.1(5) . .
C7 C2 C3 C4 169.4(4) . .
Fe1 C2 C3 C4 -60.1(3) . .
C1 C2 C3 C8 -170.3(4) . .
C7 C2 C3 C8 0.2(7) . .
Fe1 C2 C3 C8 130.8(4) . .
C1 C2 C3 Fe1 58.9(3) . .
C7 C2 C3 Fe1 -130.6(4) . .
C37 Fe1 C3 C2 -80.8(4) . .
C1 Fe1 C3 C2 -36.9(2) . .
C5 Fe1 C3 C2 -80.9(3) . .
C4 Fe1 C3 C2 -118.0(4) . .
P2 Fe1 C3 C2 62.5(3) . .
P1 Fe1 C3 C2 158.1(2) . .
C37 Fe1 C3 C4 37.2(5) . .
C1 Fe1 C3 C4 81.0(3) . .
C2 Fe1 C3 C4 118.0(4) . .
C5 Fe1 C3 C4 37.0(2) . .
P2 Fe1 C3 C4 -179.6(2) . .
P1 Fe1 C3 C4 -84.0(3) . .
C37 Fe1 C3 C8 156.0(4) . .
C1 Fe1 C3 C8 -160.1(5) . .
C2 Fe1 C3 C8 -123.2(5) . .
C5 Fe1 C3 C8 155.9(5) . .
C4 Fe1 C3 C8 118.9(6) . .
P2 Fe1 C3 C8 -60.7(5) . .
P1 Fe1 C3 C8 34.9(5) . .
C2 C3 C4 C5 -0.7(5) . .
C8 C3 C4 C5 168.9(4) . .
Fe1 C3 C4 C5 -60.7(3) . .
C2 C3 C4 C9 -172.6(4) . .
C8 C3 C4 C9 -3.0(7) . .
Fe1 C3 C4 C9 127.4(4) . .
C2 C3 C4 Fe1 60.1(3) . .
C8 C3 C4 Fe1 -130.3(4) . .
C37 Fe1 C4 C5 -43.1(3) . .
C1 Fe1 C4 C5 37.8(2) . .
C2 Fe1 C4 C5 81.4(3) . .
C3 Fe1 C4 C5 119.0(4) . .
P2 Fe1 C4 C5 120.0(3) . .
P1 Fe1 C4 C5 -135.0(2) . .
C37 Fe1 C4 C3 -162.0(3) . .
C1 Fe1 C4 C3 -81.2(3) . .
C2 Fe1 C4 C3 -37.6(3) . .
C5 Fe1 C4 C3 -119.0(4) . .
P2 Fe1 C4 C3 1.1(5) . .
P1 Fe1 C4 C3 106.1(2) . .
C37 Fe1 C4 C9 78.7(5) . .
C1 Fe1 C4 C9 159.6(5) . .
C2 Fe1 C4 C9 -156.9(5) . .
C5 Fe1 C4 C9 121.8(5) . .
C3 Fe1 C4 C9 -119.3(5) . .
P2 Fe1 C4 C9 -118.2(4) . .
P1 Fe1 C4 C9 -13.2(4) . .
C3 C4 C5 C1 2.2(5) . .
C9 C4 C5 C1 173.9(4) . .
Fe1 C4 C5 C1 -58.6(3) . .
C3 C4 C5 C10 -174.2(4) . .
C9 C4 C5 C10 -2.5(7) . .
Fe1 C4 C5 C10 125.0(4) . .
C3 C4 C5 Fe1 60.8(3) . .
C9 C4 C5 Fe1 -127.5(4) . .
C2 C1 C5 C4 -2.8(5) . .
C6 C1 C5 C4 -177.9(4) . .
Fe1 C1 C5 C4 59.7(3) . .
C2 C1 C5 C10 173.7(4) . .
C6 C1 C5 C10 -1.4(7) . .
Fe1 C1 C5 C10 -123.8(4) . .
C2 C1 C5 Fe1 -62.5(3) . .
C6 C1 C5 Fe1 122.4(4) . .
C37 Fe1 C5 C4 142.6(2) . .
C1 Fe1 C5 C4 -119.2(3) . .
C2 Fe1 C5 C4 -80.4(3) . .
C3 Fe1 C5 C4 -37.5(2) . .
P2 Fe1 C5 C4 -144.8(2) . .
P1 Fe1 C5 C4 58.2(3) . .
C37 Fe1 C5 C1 -98.2(3) . .
C2 Fe1 C5 C1 38.9(2) . .
C4 Fe1 C5 C1 119.2(3) . .
C3 Fe1 C5 C1 81.7(3) . .
P2 Fe1 C5 C1 -25.6(4) . .
P1 Fe1 C5 C1 177.48(19) . .
C37 Fe1 C5 C10 19.3(4) . .
C1 Fe1 C5 C10 117.5(5) . .
C2 Fe1 C5 C10 156.4(5) . .
C4 Fe1 C5 C10 -123.3(5) . .
C3 Fe1 C5 C10 -160.8(5) . .
P2 Fe1 C5 C10 91.9(4) . .
P1 Fe1 C5 C10 -65.0(4) . .
C13 P1 C11 C12 -148.8(3) . .
C19 P1 C11 C12 108.4(3) . .
Fe1 P1 C11 C12 -18.7(3) . .
P1 C11 C12 P2 41.9(3) . .
C25 P2 C12 C11 -176.6(3) . .
C31 P2 C12 C11 78.7(3) . .
Fe1 P2 C12 C11 -49.4(3) . .
C19 P1 C13 C18 -28.0(4) . .
C11 P1 C13 C18 -133.2(4) . .
Fe1 P1 C13 C18 104.9(3) . .
C19 P1 C13 C14 153.6(3) . .
C11 P1 C13 C14 48.5(4) . .
Fe1 P1 C13 C14 -73.4(4) . .
C18 C13 C14 C15 -0.6(6) . .
P1 C13 C14 C15 177.9(3) . .
C13 C14 C15 C16 -0.4(7) . .
C14 C15 C16 C17 1.3(7) . .
C15 C16 C17 C18 -1.3(7) . .
C16 C17 C18 C13 0.4(7) . .
C14 C13 C18 C17 0.6(6) . .
P1 C13 C18 C17 -177.9(3) . .
C13 P1 C19 C20 120.2(3) . .
C11 P1 C19 C20 -135.7(3) . .
Fe1 P1 C19 C20 -14.7(4) . .
C13 P1 C19 C24 -59.2(4) . .
C11 P1 C19 C24 44.9(4) . .
Fe1 P1 C19 C24 165.9(3) . .
C24 C19 C20 C21 0.6(6) . .
P1 C19 C20 C21 -178.8(3) . .
C19 C20 C21 C22 -1.1(7) . .
C20 C21 C22 C23 0.8(8) . .
C21 C22 C23 C24 0.0(8) . .
C22 C23 C24 C19 -0.5(7) . .
C20 C19 C24 C23 0.2(6) . .
P1 C19 C24 C23 179.6(4) . .
C12 P2 C25 C30 -141.5(3) . .
C31 P2 C25 C30 -37.0(4) . .
Fe1 P2 C25 C30 99.9(3) . .
C12 P2 C25 C26 40.1(4) . .
C31 P2 C25 C26 144.7(3) . .
Fe1 P2 C25 C26 -78.4(3) . .
C30 C25 C26 C27 0.5(6) . .
P2 C25 C26 C27 178.9(3) . .
C25 C26 C27 C28 -0.5(6) . .
C26 C27 C28 C29 -0.4(7) . .
C27 C28 C29 C30 1.3(7) . .
C28 C29 C30 C25 -1.4(7) . .
C26 C25 C30 C29 0.5(6) . .
P2 C25 C30 C29 -177.9(3) . .
C25 P2 C31 C32 -43.8(4) . .
C12 P2 C31 C32 62.8(4) . .
Fe1 P2 C31 C32 -179.6(3) . .
C25 P2 C31 C36 138.2(3) . .
C12 P2 C31 C36 -115.2(3) . .
Fe1 P2 C31 C36 2.4(4) . .
C36 C31 C32 C33 -0.2(6) . .
P2 C31 C32 C33 -178.2(3) . .
C31 C32 C33 C34 -2.3(6) . .
C32 C33 C34 C35 3.1(7) . .
C33 C34 C35 C36 -1.3(7) . .
C34 C35 C36 C31 -1.2(6) . .
C32 C31 C36 C35 2.0(6) . .
P2 C31 C36 C35 -180.0(3) . .
C1 Fe1 C37 C38 -19(8) . .
C2 Fe1 C37 C38 -34(8) . .
C5 Fe1 C37 C38 20(8) . .
C4 Fe1 C37 C38 46(8) . .
C3 Fe1 C37 C38 20(8) . .
P2 Fe1 C37 C38 -128(8) . .
P1 Fe1 C37 C38 146(8) . .
Fe1 C37 C38 C39 118(8) . .
C37 C38 C39 C43 -59(4) . .
C37 C38 C39 C40 120(4) . .
C43 C39 C40 C41 3.8(5) . .
C38 C39 C40 C41 -174.5(4) . .
C39 C40 C41 C42 -0.7(6) . .
C43 N1 C42 C41 3.3(5) . .
Mo1 N1 C42 C41 -176.0(3) . .
C43 N1 C42 C92 -177.5(3) . .
Mo1 N1 C42 C92 3.2(4) . .
C40 C41 C42 N1 -3.1(6) . .
C40 C41 C42 C92 177.8(4) . .
C42 N1 C43 C39 0.1(6) . .
Mo1 N1 C43 C39 179.4(3) . .
C40 C39 C43 N1 -3.7(6) . .
C38 C39 C43 N1 174.7(4) . .
C95 Mo1 C45 O1 25(3) . .
C46 Mo1 C45 O1 -66(3) . .
C96 Mo1 C45 O1 8(4) . .
N1 Mo1 C45 O1 -161(3) . .
N51 Mo1 C45 O1 126(3) . .
C95 Mo1 C46 O2 175(6) . .
C96 Mo1 C46 O2 92(6) . .
C45 Mo1 C46 O2 -99(6) . .
N1 Mo1 C46 O2 -5(6) . .
N51 Mo1 C46 O2 -4(6) . .
C87 Fe2 C51 C52 140.8(2) . .
C55 Fe2 C51 C52 -119.4(3) . .
C54 Fe2 C51 C52 -81.1(2) . .
C53 Fe2 C51 C52 -37.9(2) . .
P51 Fe2 C51 C52 -143.2(2) . .
P52 Fe2 C51 C52 59.6(2) . .
C87 Fe2 C51 C55 -99.8(2) . .
C54 Fe2 C51 C55 38.3(2) . .
C52 Fe2 C51 C55 119.4(3) . .
C53 Fe2 C51 C55 81.5(2) . .
P51 Fe2 C51 C55 -23.9(3) . .
P52 Fe2 C51 C55 178.95(18) . .
C87 Fe2 C51 C56 19.8(4) . .
C55 Fe2 C51 C56 119.6(5) . .
C54 Fe2 C51 C56 157.9(4) . .
C52 Fe2 C51 C56 -121.0(5) . .
C53 Fe2 C51 C56 -158.8(4) . .
P51 Fe2 C51 C56 95.8(4) . .
P52 Fe2 C51 C56 -61.4(4) . .
C55 C51 C52 C53 1.6(4) . .
C56 C51 C52 C53 -172.9(3) . .
Fe2 C51 C52 C53 60.7(2) . .
C55 C51 C52 C57 171.6(3) . .
C56 C51 C52 C57 -2.9(6) . .
Fe2 C51 C52 C57 -129.4(4) . .
C55 C51 C52 Fe2 -59.0(2) . .
C56 C51 C52 Fe2 126.5(3) . .
C87 Fe2 C52 C51 -44.9(3) . .
C55 Fe2 C52 C51 37.3(2) . .
C54 Fe2 C52 C51 80.7(2) . .
C53 Fe2 C52 C51 118.4(3) . .
P51 Fe2 C52 C51 121.6(3) . .
P52 Fe2 C52 C51 -133.7(2) . .
C87 Fe2 C52 C53 -163.3(2) . .
C55 Fe2 C52 C53 -81.1(2) . .
C51 Fe2 C52 C53 -118.4(3) . .
C54 Fe2 C52 C53 -37.7(2) . .
P51 Fe2 C52 C53 3.2(4) . .
P52 Fe2 C52 C53 107.9(2) . .
C87 Fe2 C52 C57 78.0(4) . .
C55 Fe2 C52 C57 160.2(5) . .
C51 Fe2 C52 C57 122.9(5) . .
C54 Fe2 C52 C57 -156.4(4) . .
C53 Fe2 C52 C57 -118.7(5) . .
P51 Fe2 C52 C57 -115.5(4) . .
P52 Fe2 C52 C57 -10.8(4) . .
C51 C52 C53 C54 -0.3(4) . .
C57 C52 C53 C54 -170.7(3) . .
Fe2 C52 C53 C54 60.1(2) . .
C51 C52 C53 C58 171.2(3) . .
C57 C52 C53 C58 0.9(6) . .
Fe2 C52 C53 C58 -128.3(4) . .
C51 C52 C53 Fe2 -60.5(2) . .
C57 C52 C53 Fe2 129.2(4) . .
C87 Fe2 C53 C54 -83.7(4) . .
C55 Fe2 C53 C54 -37.5(2) . .
C51 Fe2 C53 C54 -80.8(2) . .
C52 Fe2 C53 C54 -118.0(3) . .
P51 Fe2 C53 C54 63.3(2) . .
P52 Fe2 C53 C54 159.2(2) . .
C87 Fe2 C53 C52 34.3(5) . .
C55 Fe2 C53 C52 80.6(2) . .
C51 Fe2 C53 C52 37.2(2) . .
C54 Fe2 C53 C52 118.0(3) . .
P51 Fe2 C53 C52 -178.65(19) . .
P52 Fe2 C53 C52 -82.7(2) . .
C87 Fe2 C53 C58 153.8(4) . .
C55 Fe2 C53 C58 -160.0(4) . .
C51 Fe2 C53 C58 156.7(4) . .
C54 Fe2 C53 C58 -122.5(5) . .
C52 Fe2 C53 C58 119.4(5) . .
P51 Fe2 C53 C58 -59.2(4) . .
P52 Fe2 C53 C58 36.7(4) . .
C52 C53 C54 C55 -1.1(4) . .
C58 C53 C54 C55 -172.4(3) . .
Fe2 C53 C54 C55 59.2(2) . .
C52 C53 C54 C59 169.7(3) . .
C58 C53 C54 C59 -1.6(6) . .
Fe2 C53 C54 C59 -130.0(4) . .
C52 C53 C54 Fe2 -60.3(2) . .
C58 C53 C54 Fe2 128.4(4) . .
C87 Fe2 C54 C55 24.2(3) . .
C51 Fe2 C54 C55 -38.2(2) . .
C52 Fe2 C54 C55 -80.9(2) . .
C53 Fe2 C54 C55 -118.9(3) . .
P51 Fe2 C54 C55 113.4(2) . .
P52 Fe2 C54 C55 -154.02(19) . .
C87 Fe2 C54 C53 143.0(2) . .
C55 Fe2 C54 C53 118.9(3) . .
C51 Fe2 C54 C53 80.7(2) . .
C52 Fe2 C54 C53 37.9(2) . .
P51 Fe2 C54 C53 -127.7(2) . .
P52 Fe2 C54 C53 -35.2(3) . .
C87 Fe2 C54 C59 -95.9(4) . .
C55 Fe2 C54 C59 -120.1(5) . .
C51 Fe2 C54 C59 -158.3(5) . .
C52 Fe2 C54 C59 159.0(5) . .
C53 Fe2 C54 C59 121.1(5) . .
P51 Fe2 C54 C59 -6.7(4) . .
P52 Fe2 C54 C59 85.9(5) . .
C52 C51 C55 C54 -2.3(4) . .
C56 C51 C55 C54 172.2(3) . .
Fe2 C51 C55 C54 -62.6(2) . .
C52 C51 C55 C60 -179.6(3) . .
C56 C51 C55 C60 -5.1(6) . .
Fe2 C51 C55 C60 120.1(4) . .
C52 C51 C55 Fe2 60.3(2) . .
C56 C51 C55 Fe2 -125.2(3) . .
C53 C54 C55 C51 2.1(4) . .
C59 C54 C55 C51 -168.6(3) . .
Fe2 C54 C55 C51 62.6(2) . .
C53 C54 C55 C60 179.3(3) . .
C59 C54 C55 C60 8.6(6) . .
Fe2 C54 C55 C60 -120.1(4) . .
C53 C54 C55 Fe2 -60.5(2) . .
C59 C54 C55 Fe2 128.7(4) . .
C87 Fe2 C55 C51 80.7(2) . .
C54 Fe2 C55 C51 -117.3(3) . .
C52 Fe2 C55 C51 -36.7(2) . .
C53 Fe2 C55 C51 -80.1(2) . .
P51 Fe2 C55 C51 166.70(19) . .
P52 Fe2 C55 C51 -3.1(5) . .
C87 Fe2 C55 C54 -162.0(2) . .
C51 Fe2 C55 C54 117.3(3) . .
C52 Fe2 C55 C54 80.6(2) . .
C53 Fe2 C55 C54 37.3(2) . .
P51 Fe2 C55 C54 -76.0(2) . .
P52 Fe2 C55 C54 114.2(4) . .
C87 Fe2 C55 C60 -40.4(4) . .
C51 Fe2 C55 C60 -121.0(5) . .
C54 Fe2 C55 C60 121.6(4) . .
C52 Fe2 C55 C60 -157.7(4) . .
C53 Fe2 C55 C60 158.9(4) . .
P51 Fe2 C55 C60 45.7(4) . .
P52 Fe2 C55 C60 -124.1(4) . .
C63 P51 C61 C62 -171.0(3) . .
C69 P51 C61 C62 84.7(3) . .
Fe2 P51 C61 C62 -43.5(3) . .
P51 C61 C62 P52 29.6(4) . .
C75 P52 C62 C61 -132.4(3) . .
C81 P52 C62 C61 123.5(3) . .
Fe2 P52 C62 C61 -4.7(3) . .
C69 P51 C63 C68 -28.1(4) . .
C61 P51 C63 C68 -132.4(3) . .
Fe2 P51 C63 C68 108.7(3) . .
C69 P51 C63 C64 153.2(3) . .
C61 P51 C63 C64 48.9(4) . .
Fe2 P51 C63 C64 -70.0(3) . .
C68 C63 C64 C65 0.0(6) . .
P51 C63 C64 C65 178.8(3) . .
C63 C64 C65 C66 0.5(7) . .
C64 C65 C66 C67 -1.6(7) . .
C65 C66 C67 C68 2.2(8) . .
C66 C67 C68 C63 -1.7(7) . .
C64 C63 C68 C67 0.6(6) . .
P51 C63 C68 C67 -178.2(4) . .
C63 P51 C69 C74 134.6(4) . .
C61 P51 C69 C74 -120.2(4) . .
Fe2 P51 C69 C74 -1.5(4) . .
C63 P51 C69 C70 -50.1(4) . .
C61 P51 C69 C70 55.2(4) . .
Fe2 P51 C69 C70 173.9(3) . .
C74 C69 C70 C71 -1.4(7) . .
P51 C69 C70 C71 -176.9(4) . .
C69 C70 C71 C72 1.1(8) . .
C70 C71 C72 C73 -1.1(8) . .
C71 C72 C73 C74 1.4(8) . .
C72 C73 C74 C69 -1.8(7) . .
C70 C69 C74 C73 1.7(7) . .
P51 C69 C74 C73 177.3(3) . .
C81 P52 C75 C80 -40.0(4) . .
C62 P52 C75 C80 -144.6(4) . .
Fe2 P52 C75 C80 94.1(4) . .
C81 P52 C75 C76 147.7(3) . .
C62 P52 C75 C76 43.2(4) . .
Fe2 P52 C75 C76 -78.2(4) . .
C80 C75 C76 C77 -1.2(7) . .
P52 C75 C76 C77 171.3(4) . .
C75 C76 C77 C78 -0.1(8) . .
C76 C77 C78 C79 1.8(8) . .
C77 C78 C79 C80 -2.2(8) . .
C76 C75 C80 C79 0.9(7) . .
P52 C75 C80 C79 -171.7(4) . .
C78 C79 C80 C75 0.8(7) . .
C75 P52 C81 C82 128.8(4) . .
C62 P52 C81 C82 -125.3(4) . .
Fe2 P52 C81 C82 -4.5(4) . .
C75 P52 C81 C86 -54.0(4) . .
C62 P52 C81 C86 51.9(4) . .
Fe2 P52 C81 C86 172.7(3) . .
C86 C81 C82 C83 -0.5(6) . .
P52 C81 C82 C83 176.8(3) . .
C81 C82 C83 C84 -0.7(7) . .
C82 C83 C84 C85 1.6(7) . .
C83 C84 C85 C86 -1.5(8) . .
C84 C85 C86 C81 0.4(8) . .
C82 C81 C86 C85 0.6(7) . .
P52 C81 C86 C85 -176.7(4) . .
C55 Fe2 C87 C88 -74(3) . .
C51 Fe2 C87 C88 -35(3) . .
C54 Fe2 C87 C88 -89(3) . .
C52 Fe2 C87 C88 -9(3) . .
C53 Fe2 C87 C88 -32(3) . .
P51 Fe2 C87 C88 176(3) . .
P52 Fe2 C87 C88 90(3) . .
Fe2 C87 C88 C89 -25(9) . .
C87 C88 C89 C90 98(7) . .
C87 C88 C89 C93 -80(7) . .
C93 C89 C90 C91 -1.4(6) . .
C88 C89 C90 C91 179.8(4) . .
C89 C90 C91 C92 0.2(6) . .
C93 N51 C92 C91 -1.5(5) . .
Mo1 N51 C92 C91 178.0(3) . .
C93 N51 C92 C42 178.5(3) . .
Mo1 N51 C92 C42 -2.0(4) . .
C90 C91 C92 N51 1.3(6) . .
C90 C91 C92 C42 -178.8(4) . .
N1 C42 C92 N51 -0.7(5) . .
C41 C42 C92 N51 178.4(3) . .
N1 C42 C92 C91 179.3(3) . .
C41 C42 C92 C91 -1.6(6) . .
C92 N51 C93 C89 0.4(5) . .
Mo1 N51 C93 C89 -179.1(3) . .
C90 C89 C93 N51 1.1(6) . .
C88 C89 C93 N51 180.0(4) . .
C46 Mo1 C95 O51 -103(9) . .
C96 Mo1 C95 O51 -15(9) . .
C45 Mo1 C95 O51 169(9) . .
N1 Mo1 C95 O51 70(9) . .
N51 Mo1 C95 O51 77(9) . .
C95 Mo1 C96 O52 -23(2) . .
C46 Mo1 C96 O52 68(2) . .
C45 Mo1 C96 O52 -6(3) . .
N1 Mo1 C96 O52 163(2) . .
N51 Mo1 C96 O52 -124(2) . .
