# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_mo_130626h_0m
_database_code_depnum_ccdc_archive 'CCDC 1570709'
_audit_update_record             
;
2017-08-24 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C67 H55 Cl2 Fe O Os P3, 0.5(C8 H18), 2.56(C H2 Cl2)'
_chemical_formula_sum            'C73 H68 Cl6 Fe O Os P3'
_chemical_formula_weight         1512.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.7133(10)
_cell_length_b                   20.3718(13)
_cell_length_c                   23.0817(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.2620(10)
_cell_angle_gamma                90.00
_cell_volume                     6733.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      31.79

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3052
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6397
_exptl_absorpt_correction_T_max  0.7915
_exptl_absorpt_process_details   'SADABS, Sheldrick,2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11780
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11780
_reflns_number_gt                10260
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0647P)²+23.3188P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11780
_refine_ls_number_parameters     768
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.648099(12) 0.766913(8) 0.161094(8) 0.01336(8) Uani 1 1 d . . .
Fe1 Fe 1.03749(5) 0.76088(4) 0.18987(4) 0.02390(18) Uani 1 1 d . . .
Cl1 Cl 0.62040(9) 0.76187(5) 0.04862(5) 0.0205(3) Uani 1 1 d . . .
P2 P 0.59178(8) 0.65953(6) 0.15119(5) 0.0146(2) Uani 1 1 d . . .
P3 P 0.85080(8) 0.74512(7) 0.34151(5) 0.0159(3) Uani 1 1 d . . .
P1 P 0.51822(8) 0.82027(6) 0.17660(5) 0.0157(2) Uani 1 1 d . . .
O1 O 0.7869(2) 0.73484(15) 0.16476(15) 0.0173(7) Uani 1 1 d . . .
C136 C 0.3758(3) 0.7361(2) 0.2000(2) 0.0182(10) Uani 1 1 d . . .
H13A H 0.3561 0.7311 0.1580 0.022 Uiso 1 1 calc R . .
C1 C 0.6978(3) 0.7588(2) 0.2450(2) 0.0161(10) Uani 1 1 d . . .
H1A H 0.6589 0.7629 0.2724 0.019 Uiso 1 1 calc R . .
C311 C 0.7621(3) 0.7567(3) 0.3834(2) 0.0213(10) Uani 1 1 d . . .
C3 C 0.8396(3) 0.7331(2) 0.2169(2) 0.0172(10) Uani 1 1 d . . .
C2 C 0.7959(3) 0.7464(2) 0.2650(2) 0.0163(9) Uani 1 1 d . . .
C131 C 0.4492(3) 0.7789(2) 0.2241(2) 0.0161(9) Uani 1 1 d . . .
C231 C 0.4671(3) 0.6467(2) 0.1190(2) 0.0164(9) Uani 1 1 d . . .
C331 C 0.9286(3) 0.8140(2) 0.3624(2) 0.0180(10) Uani 1 1 d . . .
C132 C 0.4744(3) 0.7868(2) 0.2856(2) 0.0189(10) Uani 1 1 d . . .
H13B H 0.5230 0.8164 0.3028 0.023 Uiso 1 1 calc R . .
C211 C 0.6411(3) 0.6042(2) 0.1025(2) 0.0174(10) Uani 1 1 d . . .
C321 C 0.9109(3) 0.6686(2) 0.3631(2) 0.0184(10) Uani 1 1 d . . .
C126 C 0.3348(4) 0.8593(3) 0.1142(2) 0.0252(11) Uani 1 1 d . . .
H12A H 0.3128 0.8431 0.1471 0.030 Uiso 1 1 calc R . .
C234 C 0.2767(4) 0.6328(3) 0.0662(2) 0.0247(11) Uani 1 1 d . . .
H23A H 0.2120 0.6285 0.0487 0.030 Uiso 1 1 calc R . .
C235 C 0.3296(3) 0.6801(3) 0.0453(2) 0.0232(11) Uani 1 1 d . . .
H23B H 0.3009 0.7077 0.0131 0.028 Uiso 1 1 calc R . .
C236 C 0.4236(3) 0.6870(2) 0.0711(2) 0.0187(10) Uani 1 1 d . . .
H23C H 0.4593 0.7192 0.0564 0.022 Uiso 1 1 calc R . .
C121 C 0.4290(3) 0.8518(2) 0.1133(2) 0.0198(10) Uani 1 1 d . . .
C111 C 0.5443(3) 0.8968(2) 0.2216(2) 0.0197(10) Uani 1 1 d . . .
C4 C 0.9361(3) 0.7115(2) 0.2202(2) 0.0188(10) Uani 1 1 d . . .
C221 C 0.6101(3) 0.6097(2) 0.2196(2) 0.0183(10) Uani 1 1 d . . .
C125 C 0.2731(4) 0.8899(3) 0.0676(3) 0.0313(12) Uani 1 1 d . . .
H12B H 0.2092 0.8942 0.0686 0.038 Uiso 1 1 calc R . .
C134 C 0.3585(4) 0.7081(3) 0.2982(2) 0.0258(11) Uani 1 1 d . . .
H13C H 0.3288 0.6835 0.3236 0.031 Uiso 1 1 calc R . .
C322 C 0.8643(4) 0.6118(3) 0.3392(2) 0.0265(12) Uani 1 1 d . . .
H32A H 0.8036 0.6148 0.3140 0.032 Uiso 1 1 calc R . .
C7 C 1.0596(4) 0.6617(2) 0.1901(2) 0.0254(11) Uani 1 1 d . . .
H7A H 1.0970 0.6376 0.1658 0.031 Uiso 1 1 calc R . .
C214 C 0.7184(4) 0.5139(3) 0.0356(2) 0.0260(11) Uani 1 1 d . . .
H21A H 0.7450 0.4834 0.0131 0.031 Uiso 1 1 calc R . .
C116 C 0.6305(4) 0.9067(2) 0.2611(2) 0.0220(10) Uani 1 1 d . . .
H11A H 0.6800 0.8767 0.2614 0.026 Uiso 1 1 calc R . .
C135 C 0.3316(3) 0.7009(2) 0.2372(2) 0.0235(11) Uani 1 1 d . . .
H13D H 0.2823 0.6716 0.2205 0.028 Uiso 1 1 calc R . .
C115 C 0.6450(4) 0.9599(3) 0.3000(2) 0.0276(11) Uani 1 1 d . . .
H11B H 0.7038 0.9652 0.3271 0.033 Uiso 1 1 calc R . .
C233 C 0.3191(3) 0.5921(2) 0.1127(2) 0.0237(11) Uani 1 1 d . . .
H23D H 0.2834 0.5594 0.1267 0.028 Uiso 1 1 calc R . .
C213 C 0.6337(4) 0.5011(2) 0.0487(2) 0.0231(11) Uani 1 1 d . . .
H21B H 0.6012 0.4618 0.0350 0.028 Uiso 1 1 calc R . .
C334 C 1.0508(4) 0.9187(2) 0.3953(3) 0.0276(12) Uani 1 1 d . . .
H33A H 1.0942 0.9536 0.4059 0.033 Uiso 1 1 calc R . .
C326 C 1.0000(4) 0.6644(3) 0.3997(2) 0.0244(11) Uani 1 1 d . . .
H32B H 1.0319 0.7031 0.4160 0.029 Uiso 1 1 calc R . .
C222 C 0.5697(3) 0.6302(2) 0.2660(2) 0.0221(10) Uani 1 1 d . . .
H22A H 0.5365 0.6706 0.2625 0.026 Uiso 1 1 calc R . .
C8 C 0.9629(3) 0.6768(2) 0.1726(2) 0.0229(11) Uani 1 1 d . . .
H8A H 0.9204 0.6648 0.1337 0.027 Uiso 1 1 calc R . .
C216 C 0.7269(3) 0.6163(3) 0.0883(2) 0.0234(11) Uani 1 1 d . . .
H21C H 0.7596 0.6558 0.1014 0.028 Uiso 1 1 calc R . .
C336 C 0.9790(4) 0.8204(2) 0.4215(2) 0.0223(10) Uani 1 1 d . . .
H33B H 0.9710 0.7893 0.4505 0.027 Uiso 1 1 calc R . .
C112 C 0.4731(4) 0.9425(3) 0.2220(3) 0.0280(12) Uani 1 1 d . . .
H11C H 0.4135 0.9365 0.1961 0.034 Uiso 1 1 calc R . .
C332 C 0.9368(3) 0.8621(2) 0.3205(2) 0.0215(10) Uani 1 1 d . . .
H33C H 0.9007 0.8589 0.2808 0.026 Uiso 1 1 calc R . .
C133 C 0.4289(4) 0.7517(3) 0.3218(2) 0.0258(11) Uani 1 1 d . . .
H13E H 0.4467 0.7576 0.3637 0.031 Uiso 1 1 calc R . .
C122 C 0.4589(4) 0.8757(3) 0.0638(2) 0.0251(11) Uani 1 1 d . . .
H12C H 0.5222 0.8704 0.0618 0.030 Uiso 1 1 calc R . .
C232 C 0.4140(3) 0.5988(2) 0.1389(2) 0.0199(10) Uani 1 1 d . . .
H23E H 0.4425 0.5706 0.1706 0.024 Uiso 1 1 calc R . .
C224 C 0.6262(4) 0.5339(3) 0.3226(2) 0.0288(12) Uani 1 1 d . . .
H22B H 0.6310 0.5079 0.3573 0.035 Uiso 1 1 calc R . .
C335 C 1.0408(4) 0.8725(2) 0.4375(2) 0.0254(11) Uani 1 1 d . . .
H33D H 1.0761 0.8764 0.4773 0.031 Uiso 1 1 calc R . .
C6 C 1.0933(3) 0.6873(3) 0.2477(2) 0.0267(11) Uani 1 1 d . . .
H6A H 1.1595 0.6851 0.2710 0.032 Uiso 1 1 calc R . .
C333 C 0.9970(4) 0.9139(2) 0.3369(2) 0.0247(11) Uani 1 1 d . . .
H33E H 1.0022 0.9466 0.3085 0.030 Uiso 1 1 calc R . .
C215 C 0.7646(4) 0.5715(3) 0.0556(3) 0.0292(12) Uani 1 1 d . . .
H21D H 0.8233 0.5804 0.0466 0.035 Uiso 1 1 calc R . .
C312 C 0.7253(4) 0.7041(3) 0.4093(2) 0.0289(12) Uani 1 1 d . . .
H31A H 0.7479 0.6609 0.4064 0.035 Uiso 1 1 calc R . .
C323 C 0.9062(4) 0.5508(3) 0.3520(3) 0.0333(13) Uani 1 1 d . . .
H32C H 0.8740 0.5120 0.3362 0.040 Uiso 1 1 calc R . .
C212 C 0.5952(4) 0.5457(2) 0.0820(2) 0.0227(10) Uani 1 1 d . . .
H21E H 0.5367 0.5363 0.0909 0.027 Uiso 1 1 calc R . .
C226 C 0.6595(4) 0.5507(2) 0.2268(2) 0.0242(11) Uani 1 1 d . . .
H22C H 0.6881 0.5358 0.1962 0.029 Uiso 1 1 calc R . .
C223 C 0.5774(4) 0.5928(3) 0.3166(2) 0.0272(11) Uani 1 1 d . . .
H22D H 0.5493 0.6073 0.3474 0.033 Uiso 1 1 calc R . .
C5 C 1.0193(3) 0.7188(3) 0.2668(2) 0.0242(11) Uani 1 1 d . . .
H5A H 1.0240 0.7416 0.3057 0.029 Uiso 1 1 calc R . .
C114 C 0.5748(4) 1.0051(3) 0.2996(3) 0.0337(13) Uani 1 1 d . . .
H11D H 0.5850 1.0415 0.3260 0.040 Uiso 1 1 calc R . .
C123 C 0.3972(4) 0.9067(3) 0.0180(3) 0.0334(13) Uani 1 1 d . . .
H12D H 0.4186 0.9231 -0.0151 0.040 Uiso 1 1 calc R . .
C124 C 0.3041(4) 0.9141(3) 0.0199(3) 0.0358(14) Uani 1 1 d . . .
H12E H 0.2619 0.9358 -0.0116 0.043 Uiso 1 1 calc R . .
C314 C 0.6209(4) 0.7783(4) 0.4430(3) 0.0376(15) Uani 1 1 d . . .
H31B H 0.5719 0.7855 0.4629 0.045 Uiso 1 1 calc R . .
C10 C 1.0700(5) 0.8576(3) 0.2074(4) 0.0470(18) Uani 1 1 d . . .
H10A H 1.0754 0.8801 0.2466 0.056 Uiso 1 1 calc R . .
C325 C 1.0421(4) 0.6032(3) 0.4123(3) 0.0325(13) Uani 1 1 d . . .
H32D H 1.1029 0.6002 0.4375 0.039 Uiso 1 1 calc R . .
C316 C 0.7287(4) 0.8202(3) 0.3886(2) 0.0263(11) Uani 1 1 d . . .
H31C H 0.7551 0.8562 0.3722 0.032 Uiso 1 1 calc R . .
C315 C 0.6577(4) 0.8308(3) 0.4176(2) 0.0323(13) Uani 1 1 d . . .
H31D H 0.6341 0.8739 0.4201 0.039 Uiso 1 1 calc R . .
C324 C 0.9961(4) 0.5471(3) 0.3884(3) 0.0360(13) Uani 1 1 d . . .
H32E H 1.0257 0.5056 0.3967 0.043 Uiso 1 1 calc R . .
C113 C 0.4889(4) 0.9965(3) 0.2599(3) 0.0377(14) Uani 1 1 d . . .
H11E H 0.4405 1.0278 0.2587 0.045 Uiso 1 1 calc R . .
C13 C 1.1069(5) 0.7995(3) 0.1313(3) 0.0467(17) Uani 1 1 d . . .
H13F H 1.1427 0.7747 0.1064 0.056 Uiso 1 1 calc R . .
C11 C 0.9872(5) 0.8519(3) 0.1614(4) 0.060(2) Uani 1 1 d . . .
H11F H 0.9243 0.8698 0.1623 0.072 Uiso 1 1 calc R . .
C313 C 0.6548(4) 0.7158(4) 0.4397(3) 0.0370(14) Uani 1 1 d . . .
H31E H 0.6302 0.6804 0.4581 0.044 Uiso 1 1 calc R . .
C9 C 1.1423(5) 0.8254(3) 0.1885(3) 0.0397(15) Uani 1 1 d . . .
H9A H 1.2082 0.8212 0.2120 0.048 Uiso 1 1 calc R . .
Cl2 Cl 0.71687(9) 0.87282(6) 0.14983(6) 0.0246(3) Uani 1 1 d . . .
C245 C 0.6675(4) 0.5134(3) 0.2778(3) 0.0291(12) Uani 1 1 d . . .
H24A H 0.7017 0.4735 0.2821 0.035 Uiso 1 1 calc R . .
C12 C 1.0101(6) 0.8164(4) 0.1152(4) 0.065(2) Uani 1 1 d . . .
H12F H 0.9658 0.8046 0.0769 0.077 Uiso 1 1 calc R . .
Cl2S Cl 0.88013(19) 0.70475(17) 0.98628(14) 0.0975(9) Uani 1 1 d U . .
Cl1S Cl 0.7174(2) 0.7202(3) 0.8854(2) 0.156(2) Uani 1 1 d U . .
C1S C 0.7649(10) 0.7167(9) 0.9568(7) 0.130(5) Uani 1 1 d U . .
H1SA H 0.7317 0.6813 0.9730 0.156 Uiso 1 1 calc R . .
H1SB H 0.7482 0.7583 0.9740 0.156 Uiso 1 1 calc R . .
Cl3S Cl 0.7425(3) 0.95073(17) 0.8481(2) 0.1469(16) Uani 1 1 d DU . .
Cl4S Cl 0.8003(6) 0.9972(4) 0.7475(4) 0.261(3) Uani 1 1 d DU . .
C2S C 0.8294(12) 0.9926(9) 0.8260(7) 0.146(6) Uani 1 1 d DU . .
H2S1 H 0.8896 0.9695 0.8398 0.175 Uiso 1 1 calc R . .
H2S2 H 0.8355 1.0373 0.8433 0.175 Uiso 1 1 calc R . .
C4T C 0.4983(5) 0.9742(4) 0.4756(4) 0.062(2) Uani 1 1 d D . .
H4T1 H 0.5546 0.9792 0.4593 0.074 Uiso 1 1 calc R . .
H4T2 H 0.5009 0.9300 0.4939 0.074 Uiso 1 1 calc R . .
C3T C 0.4129(5) 0.9779(4) 0.4249(3) 0.060(2) Uani 1 1 d D . .
H3T1 H 0.3566 0.9780 0.4415 0.072 Uiso 1 1 calc R . .
H3T2 H 0.4142 1.0200 0.4036 0.072 Uiso 1 1 calc R . .
C2T C 0.4054(9) 0.9228(7) 0.3812(6) 0.130(5) Uani 1 1 d DU . .
H2T1 H 0.4070 0.8807 0.4028 0.156 Uiso 1 1 calc R . .
H2T2 H 0.4606 0.9240 0.3634 0.156 Uiso 1 1 calc R . .
C1T C 0.3173(11) 0.9247(10) 0.3312(7) 0.180(8) Uani 1 1 d DU . .
H1T1 H 0.2634 0.9118 0.3469 0.270 Uiso 1 1 calc R . .
H1T2 H 0.3240 0.8943 0.2996 0.270 Uiso 1 1 calc R . .
H1T3 H 0.3078 0.9693 0.3150 0.270 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 C1 1.913(5) . ?
Os1 O1 2.128(3) . ?
Os1 P1 2.2968(12) . ?
Os1 P2 2.3318(12) . ?
Os1 Cl2 2.4222(12) . ?
Os1 Cl1 2.5359(12) . ?
Fe1 C12 2.024(7) . ?
Fe1 C8 2.024(5) . ?
Fe1 C13 2.031(6) . ?
Fe1 C9 2.031(6) . ?
Fe1 C5 2.044(5) . ?
Fe1 C7 2.046(5) . ?
Fe1 C10 2.046(6) . ?
Fe1 C11 2.047(7) . ?
Fe1 C6 2.050(5) . ?
Fe1 C4 2.052(5) . ?
P2 C231 1.834(5) . ?
P2 C221 1.844(5) . ?
P2 C211 1.854(5) . ?
P3 C2 1.766(5) . ?
P3 C321 1.805(5) . ?
P3 C331 1.806(5) . ?
P3 C311 1.809(5) . ?
P1 C121 1.841(5) . ?
P1 C131 1.859(5) . ?
P1 C111 1.864(5) . ?
O1 C3 1.273(6) . ?
C136 C135 1.390(7) . ?
C136 C131 1.401(7) . ?
C136 H13A 0.9500 . ?
C1 C2 1.434(7) . ?
C1 H1A 0.9500 . ?
C311 C312 1.395(8) . ?
C311 C316 1.398(7) . ?
C3 C2 1.430(7) . ?
C3 C4 1.471(7) . ?
C131 C132 1.391(7) . ?
C231 C232 1.392(7) . ?
C231 C236 1.407(7) . ?
C331 C336 1.400(7) . ?
C331 C332 1.401(7) . ?
C132 C133 1.384(8) . ?
C132 H13B 0.9500 . ?
C211 C212 1.397(7) . ?
C211 C216 1.397(7) . ?
C321 C326 1.390(7) . ?
C321 C322 1.392(7) . ?
C126 C125 1.386(7) . ?
C126 C121 1.400(7) . ?
C126 H12A 0.9500 . ?
C234 C233 1.386(8) . ?
C234 C235 1.392(8) . ?
C234 H23A 0.9500 . ?
C235 C236 1.382(7) . ?
C235 H23B 0.9500 . ?
C236 H23C 0.9500 . ?
C121 C122 1.402(7) . ?
C111 C116 1.396(7) . ?
C111 C112 1.403(7) . ?
C4 C8 1.436(7) . ?
C4 C5 1.439(7) . ?
C221 C226 1.396(7) . ?
C221 C222 1.402(7) . ?
C125 C124 1.377(8) . ?
C125 H12B 0.9500 . ?
C134 C133 1.378(8) . ?
C134 C135 1.381(7) . ?
C134 H13C 0.9500 . ?
C322 C323 1.388(8) . ?
C322 H32A 0.9500 . ?
C7 C6 1.410(8) . ?
C7 C8 1.420(7) . ?
C7 H7A 1.0000 . ?
C214 C213 1.374(8) . ?
C214 C215 1.382(7) . ?
C214 H21A 0.9500 . ?
C116 C115 1.391(7) . ?
C116 H11A 0.9500 . ?
C135 H13D 0.9500 . ?
C115 C114 1.383(8) . ?
C115 H11B 0.9500 . ?
C233 C232 1.395(7) . ?
C233 H23D 0.9500 . ?
C213 C212 1.390(7) . ?
C213 H21B 0.9500 . ?
C334 C335 1.386(8) . ?
C334 C333 1.401(8) . ?
C334 H33A 0.9500 . ?
C326 C325 1.393(8) . ?
C326 H32B 0.9500 . ?
C222 C223 1.377(7) . ?
C222 H22A 0.9500 . ?
C8 H8A 1.0000 . ?
C216 C215 1.381(7) . ?
C216 H21C 0.9500 . ?
C336 C335 1.391(7) . ?
C336 H33B 0.9500 . ?
C112 C113 1.392(8) . ?
C112 H11C 0.9500 . ?
C332 C333 1.374(7) . ?
C332 H33C 0.9500 . ?
C133 H13E 0.9500 . ?
C122 C123 1.379(8) . ?
C122 H12C 0.9500 . ?
C232 H23E 0.9500 . ?
C224 C245 1.377(8) . ?
C224 C223 1.389(8) . ?
C224 H22B 0.9500 . ?
C335 H33D 0.9500 . ?
C6 C5 1.416(7) . ?
C6 H6A 1.0000 . ?
C333 H33E 0.9500 . ?
C215 H21D 0.9500 . ?
C312 C313 1.400(8) . ?
C312 H31A 0.9500 . ?
C323 C324 1.397(8) . ?
C323 H32C 0.9500 . ?
C212 H21E 0.9500 . ?
C226 C245 1.384(8) . ?
C226 H22C 0.9500 . ?
C223 H22D 0.9500 . ?
C5 H5A 1.0000 . ?
C114 C113 1.391(9) . ?
C114 H11D 0.9500 . ?
C123 C124 1.389(9) . ?
C123 H12D 0.9500 . ?
C124 H12E 0.9500 . ?
C314 C313 1.375(9) . ?
C314 C315 1.390(9) . ?
C314 H31B 0.9500 . ?
C10 C9 1.402(9) . ?
C10 C11 1.425(11) . ?
C10 H10A 1.0000 . ?
C325 C324 1.378(8) . ?
C325 H32D 0.9500 . ?
C316 C315 1.380(8) . ?
C316 H31C 0.9500 . ?
C315 H31D 0.9500 . ?
C324 H32E 0.9500 . ?
C113 H11E 0.9500 . ?
C13 C9 1.407(10) . ?
C13 C12 1.429(11) . ?
C13 H13F 1.0000 . ?
C11 C12 1.392(12) . ?
C11 H11F 1.0000 . ?
C313 H31E 0.9500 . ?
C9 H9A 1.0000 . ?
C245 H24A 0.9500 . ?
C12 H12F 1.0000 . ?
Cl2S C1S 1.694(14) . ?
Cl1S C1S 1.638(15) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl3S C2S 1.708(16) . ?
Cl4S C2S 1.767(17) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C4T C3T 1.510(8) . ?
C4T C4T 1.532(15) 3_676 ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
C3T C2T 1.496(9) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C2T C1T 1.526(10) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Os1 O1 78.03(17) . . ?
C1 Os1 P1 91.24(15) . . ?
O1 Os1 P1 164.71(9) . . ?
C1 Os1 P2 93.62(13) . . ?
O1 Os1 P2 91.84(9) . . ?
P1 Os1 P2 99.77(4) . . ?
C1 Os1 Cl2 96.50(13) . . ?
O1 Os1 Cl2 81.77(9) . . ?
P1 Os1 Cl2 88.75(4) . . ?
P2 Os1 Cl2 166.63(4) . . ?
C1 Os1 Cl1 165.18(15) . . ?
O1 Os1 Cl1 87.46(10) . . ?
P1 Os1 Cl1 103.57(4) . . ?
P2 Os1 Cl1 83.78(4) . . ?
Cl2 Os1 Cl1 84.21(4) . . ?
C12 Fe1 C8 108.2(3) . . ?
C12 Fe1 C13 41.3(3) . . ?
C8 Fe1 C13 122.0(2) . . ?
C12 Fe1 C9 68.2(3) . . ?
C8 Fe1 C9 157.4(2) . . ?
C13 Fe1 C9 40.5(3) . . ?
C12 Fe1 C5 159.1(3) . . ?
C8 Fe1 C5 69.1(2) . . ?
C13 Fe1 C5 158.0(3) . . ?
C9 Fe1 C5 122.4(2) . . ?
C12 Fe1 C7 123.7(3) . . ?
C8 Fe1 C7 40.8(2) . . ?
C13 Fe1 C7 106.3(3) . . ?
C9 Fe1 C7 121.2(2) . . ?
C5 Fe1 C7 68.6(2) . . ?
C12 Fe1 C10 67.8(3) . . ?
C8 Fe1 C10 161.0(2) . . ?
C13 Fe1 C10 68.2(3) . . ?
C9 Fe1 C10 40.2(3) . . ?
C5 Fe1 C10 107.7(3) . . ?
C7 Fe1 C10 157.0(3) . . ?
C12 Fe1 C11 40.0(4) . . ?
C8 Fe1 C11 124.3(3) . . ?
C13 Fe1 C11 68.6(3) . . ?
C9 Fe1 C11 68.2(3) . . ?
C5 Fe1 C11 123.3(3) . . ?
C7 Fe1 C11 160.1(3) . . ?
C10 Fe1 C11 40.8(3) . . ?
C12 Fe1 C6 159.4(3) . . ?
C8 Fe1 C6 68.1(2) . . ?
C13 Fe1 C6 122.0(3) . . ?
C9 Fe1 C6 106.9(2) . . ?
C5 Fe1 C6 40.5(2) . . ?
C7 Fe1 C6 40.3(2) . . ?
C10 Fe1 C6 122.3(3) . . ?
C11 Fe1 C6 158.8(3) . . ?
C12 Fe1 C4 123.2(3) . . ?
C8 Fe1 C4 41.3(2) . . ?
C13 Fe1 C4 159.0(3) . . ?
C9 Fe1 C4 159.5(2) . . ?
C5 Fe1 C4 41.1(2) . . ?
C7 Fe1 C4 69.0(2) . . ?
C10 Fe1 C4 124.1(2) . . ?
C11 Fe1 C4 108.5(3) . . ?
C6 Fe1 C4 68.4(2) . . ?
C231 P2 C221 101.8(2) . . ?
C231 P2 C211 99.3(2) . . ?
C221 P2 C211 100.6(2) . . ?
C231 P2 Os1 118.27(15) . . ?
C221 P2 Os1 116.98(15) . . ?
C211 P2 Os1 116.77(16) . . ?
C2 P3 C321 111.8(2) . . ?
C2 P3 C331 111.9(2) . . ?
C321 P3 C331 111.0(2) . . ?
C2 P3 C311 108.2(2) . . ?
C321 P3 C311 109.4(2) . . ?
C331 P3 C311 104.3(2) . . ?
C121 P1 C131 103.9(2) . . ?
C121 P1 C111 99.7(2) . . ?
C131 P1 C111 96.9(2) . . ?
C121 P1 Os1 120.57(16) . . ?
C131 P1 Os1 117.68(15) . . ?
C111 P1 Os1 114.23(16) . . ?
C3 O1 Os1 114.7(3) . . ?
C135 C136 C131 120.2(5) . . ?
C135 C136 H13A 119.9 . . ?
C131 C136 H13A 119.9 . . ?
C2 C1 Os1 117.6(4) . . ?
C2 C1 H1A 121.2 . . ?
Os1 C1 H1A 121.2 . . ?
C312 C311 C316 119.6(5) . . ?
C312 C311 P3 121.9(4) . . ?
C316 C311 P3 118.5(4) . . ?
O1 C3 C2 116.3(4) . . ?
O1 C3 C4 115.5(4) . . ?
C2 C3 C4 128.0(4) . . ?
C3 C2 C1 112.5(4) . . ?
C3 C2 P3 126.1(4) . . ?
C1 C2 P3 121.3(4) . . ?
C132 C131 C136 118.6(4) . . ?
C132 C131 P1 119.7(4) . . ?
C136 C131 P1 121.6(4) . . ?
C232 C231 C236 118.7(4) . . ?
C232 C231 P2 123.5(4) . . ?
C236 C231 P2 117.8(4) . . ?
C336 C331 C332 119.8(4) . . ?
C336 C331 P3 119.6(4) . . ?
C332 C331 P3 120.5(4) . . ?
C133 C132 C131 120.3(5) . . ?
C133 C132 H13B 119.9 . . ?
C131 C132 H13B 119.9 . . ?
C212 C211 C216 117.7(4) . . ?
C212 C211 P2 119.9(4) . . ?
C216 C211 P2 122.3(4) . . ?
C326 C321 C322 120.0(5) . . ?
C326 C321 P3 123.6(4) . . ?
C322 C321 P3 116.3(4) . . ?
C125 C126 C121 120.8(5) . . ?
C125 C126 H12A 119.6 . . ?
C121 C126 H12A 119.6 . . ?
C233 C234 C235 119.7(5) . . ?
C233 C234 H23A 120.2 . . ?
C235 C234 H23A 120.2 . . ?
C236 C235 C234 120.3(5) . . ?
C236 C235 H23B 119.9 . . ?
C234 C235 H23B 119.9 . . ?
C235 C236 C231 120.6(5) . . ?
C235 C236 H23C 119.7 . . ?
C231 C236 H23C 119.7 . . ?
C126 C121 C122 118.1(5) . . ?
C126 C121 P1 123.7(4) . . ?
C122 C121 P1 117.9(4) . . ?
C116 C111 C112 117.8(5) . . ?
C116 C111 P1 121.7(4) . . ?
C112 C111 P1 120.0(4) . . ?
C8 C4 C5 106.6(4) . . ?
C8 C4 C3 122.5(4) . . ?
C5 C4 C3 130.8(5) . . ?
C8 C4 Fe1 68.3(3) . . ?
C5 C4 Fe1 69.1(3) . . ?
C3 C4 Fe1 127.1(3) . . ?
C226 C221 C222 117.9(5) . . ?
C226 C221 P2 123.1(4) . . ?
C222 C221 P2 119.0(4) . . ?
C124 C125 C126 120.3(5) . . ?
C124 C125 H12B 119.9 . . ?
C126 C125 H12B 119.9 . . ?
C133 C134 C135 119.1(5) . . ?
C133 C134 H13C 120.5 . . ?
C135 C134 H13C 120.5 . . ?
C323 C322 C321 120.4(5) . . ?
C323 C322 H32A 119.8 . . ?
C321 C322 H32A 119.8 . . ?
C6 C7 C8 107.5(4) . . ?
C6 C7 Fe1 70.0(3) . . ?
C8 C7 Fe1 68.7(3) . . ?
C6 C7 H7A 126.2 . . ?
C8 C7 H7A 126.2 . . ?
Fe1 C7 H7A 126.2 . . ?
C213 C214 C215 119.3(5) . . ?
C213 C214 H21A 120.4 . . ?
C215 C214 H21A 120.4 . . ?
C115 C116 C111 121.1(5) . . ?
C115 C116 H11A 119.4 . . ?
C111 C116 H11A 119.4 . . ?
C134 C135 C136 120.7(5) . . ?
C134 C135 H13D 119.7 . . ?
C136 C135 H13D 119.7 . . ?
C114 C115 C116 120.6(5) . . ?
C114 C115 H11B 119.7 . . ?
C116 C115 H11B 119.7 . . ?
C234 C233 C232 120.3(5) . . ?
C234 C233 H23D 119.8 . . ?
C232 C233 H23D 119.8 . . ?
C214 C213 C212 120.2(5) . . ?
C214 C213 H21B 119.9 . . ?
C212 C213 H21B 119.9 . . ?
C335 C334 C333 120.1(5) . . ?
C335 C334 H33A 119.9 . . ?
C333 C334 H33A 119.9 . . ?
C321 C326 C325 119.7(5) . . ?
C321 C326 H32B 120.2 . . ?
C325 C326 H32B 120.2 . . ?
C223 C222 C221 121.0(5) . . ?
C223 C222 H22A 119.5 . . ?
C221 C222 H22A 119.5 . . ?
C7 C8 C4 108.8(5) . . ?
C7 C8 Fe1 70.4(3) . . ?
C4 C8 Fe1 70.4(3) . . ?
C7 C8 H8A 125.6 . . ?
C4 C8 H8A 125.6 . . ?
Fe1 C8 H8A 125.6 . . ?
C215 C216 C211 120.6(5) . . ?
C215 C216 H21C 119.7 . . ?
C211 C216 H21C 119.7 . . ?
C335 C336 C331 119.8(5) . . ?
C335 C336 H33B 120.1 . . ?
C331 C336 H33B 120.1 . . ?
C113 C112 C111 120.8(5) . . ?
C113 C112 H11C 119.6 . . ?
C111 C112 H11C 119.6 . . ?
C333 C332 C331 119.9(5) . . ?
C333 C332 H33C 120.0 . . ?
C331 C332 H33C 120.0 . . ?
C134 C133 C132 121.1(5) . . ?
C134 C133 H13E 119.4 . . ?
C132 C133 H13E 119.4 . . ?
C123 C122 C121 120.7(5) . . ?
C123 C122 H12C 119.7 . . ?
C121 C122 H12C 119.7 . . ?
C231 C232 C233 120.4(5) . . ?
C231 C232 H23E 119.8 . . ?
C233 C232 H23E 119.8 . . ?
C245 C224 C223 119.6(5) . . ?
C245 C224 H22B 120.2 . . ?
C223 C224 H22B 120.2 . . ?
C334 C335 C336 119.9(5) . . ?
C334 C335 H33D 120.0 . . ?
C336 C335 H33D 120.0 . . ?
C7 C6 C5 109.4(5) . . ?
C7 C6 Fe1 69.7(3) . . ?
C5 C6 Fe1 69.5(3) . . ?
C7 C6 H6A 125.3 . . ?
C5 C6 H6A 125.3 . . ?
Fe1 C6 H6A 125.3 . . ?
C332 C333 C334 120.3(5) . . ?
C332 C333 H33E 119.9 . . ?
C334 C333 H33E 119.9 . . ?
C216 C215 C214 121.1(5) . . ?
C216 C215 H21D 119.5 . . ?
C214 C215 H21D 119.5 . . ?
C311 C312 C313 119.3(6) . . ?
C311 C312 H31A 120.3 . . ?
C313 C312 H31A 120.3 . . ?
C322 C323 C324 119.2(5) . . ?
C322 C323 H32C 120.4 . . ?
C324 C323 H32C 120.4 . . ?
C213 C212 C211 121.2(5) . . ?
C213 C212 H21E 119.4 . . ?
C211 C212 H21E 119.4 . . ?
C245 C226 C221 120.9(5) . . ?
C245 C226 H22C 119.6 . . ?
C221 C226 H22C 119.6 . . ?
C222 C223 C224 120.2(5) . . ?
C222 C223 H22D 119.9 . . ?
C224 C223 H22D 119.9 . . ?
C6 C5 C4 107.7(5) . . ?
C6 C5 Fe1 70.0(3) . . ?
C4 C5 Fe1 69.7(3) . . ?
C6 C5 H5A 126.1 . . ?
C4 C5 H5A 126.1 . . ?
Fe1 C5 H5A 126.1 . . ?
C115 C114 C113 119.1(5) . . ?
C115 C114 H11D 120.5 . . ?
C113 C114 H11D 120.5 . . ?
C122 C123 C124 120.4(5) . . ?
C122 C123 H12D 119.8 . . ?
C124 C123 H12D 119.8 . . ?
C125 C124 C123 119.8(5) . . ?
C125 C124 H12E 120.1 . . ?
C123 C124 H12E 120.1 . . ?
C313 C314 C315 120.5(6) . . ?
C313 C314 H31B 119.7 . . ?
C315 C314 H31B 119.7 . . ?
C9 C10 C11 108.0(7) . . ?
C9 C10 Fe1 69.3(3) . . ?
C11 C10 Fe1 69.7(4) . . ?
C9 C10 H10A 126.0 . . ?
C11 C10 H10A 126.0 . . ?
Fe1 C10 H10A 126.0 . . ?
C324 C325 C326 120.2(5) . . ?
C324 C325 H32D 119.9 . . ?
C326 C325 H32D 119.9 . . ?
C315 C316 C311 120.5(5) . . ?
C315 C316 H31C 119.7 . . ?
C311 C316 H31C 119.7 . . ?
C316 C315 C314 119.7(5) . . ?
C316 C315 H31D 120.2 . . ?
C314 C315 H31D 120.2 . . ?
C325 C324 C323 120.5(5) . . ?
C325 C324 H32E 119.8 . . ?
C323 C324 H32E 119.8 . . ?
C114 C113 C112 120.5(5) . . ?
C114 C113 H11E 119.7 . . ?
C112 C113 H11E 119.7 . . ?
C9 C13 C12 106.6(7) . . ?
C9 C13 Fe1 69.7(3) . . ?
C12 C13 Fe1 69.1(4) . . ?
C9 C13 H13F 126.7 . . ?
C12 C13 H13F 126.7 . . ?
Fe1 C13 H13F 126.7 . . ?
C12 C11 C10 107.4(7) . . ?
C12 C11 Fe1 69.1(4) . . ?
C10 C11 Fe1 69.6(4) . . ?
C12 C11 H11F 126.3 . . ?
C10 C11 H11F 126.3 . . ?
Fe1 C11 H11F 126.3 . . ?
C314 C313 C312 120.4(6) . . ?
C314 C313 H31E 119.8 . . ?
C312 C313 H31E 119.8 . . ?
C10 C9 C13 109.0(6) . . ?
C10 C9 Fe1 70.5(3) . . ?
C13 C9 Fe1 69.7(3) . . ?
C10 C9 H9A 125.5 . . ?
C13 C9 H9A 125.5 . . ?
Fe1 C9 H9A 125.5 . . ?
C224 C245 C226 120.4(5) . . ?
C224 C245 H24A 119.8 . . ?
C226 C245 H24A 119.8 . . ?
C11 C12 C13 109.1(7) . . ?
C11 C12 Fe1 70.9(4) . . ?
C13 C12 Fe1 69.6(4) . . ?
C11 C12 H12F 125.4 . . ?
C13 C12 H12F 125.4 . . ?
Fe1 C12 H12F 125.4 . . ?
Cl1S C1S Cl2S 124.5(8) . . ?
Cl1S C1S H1SA 106.2 . . ?
Cl2S C1S H1SA 106.2 . . ?
Cl1S C1S H1SB 106.2 . . ?
Cl2S C1S H1SB 106.2 . . ?
H1SA C1S H1SB 106.4 . . ?
Cl3S C2S Cl4S 108.2(9) . . ?
Cl3S C2S H2S1 110.1 . . ?
Cl4S C2S H2S1 110.1 . . ?
Cl3S C2S H2S2 110.1 . . ?
Cl4S C2S H2S2 110.1 . . ?
H2S1 C2S H2S2 108.4 . . ?
C3T C4T C4T 114.5(8) . 3_676 ?
C3T C4T H4T1 108.6 . . ?
C4T C4T H4T1 108.6 3_676 . ?
C3T C4T H4T2 108.6 . . ?
C4T C4T H4T2 108.6 3_676 . ?
H4T1 C4T H4T2 107.6 . . ?
C2T C3T C4T 113.8(7) . . ?
C2T C3T H3T1 108.8 . . ?
C4T C3T H3T1 108.8 . . ?
C2T C3T H3T2 108.8 . . ?
C4T C3T H3T2 108.8 . . ?
H3T1 C3T H3T2 107.7 . . ?
C3T C2T C1T 114.2(10) . . ?
C3T C2T H2T1 108.7 . . ?
C1T C2T H2T1 108.7 . . ?
C3T C2T H2T2 108.7 . . ?
C1T C2T H2T2 108.7 . . ?
H2T1 C2T H2T2 107.6 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.820
_refine_diff_density_min         -2.116
_refine_diff_density_rms         0.134

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 0.000 0.000 0.000 255 54 ' '
2 0.500 0.500 0.500 255 54 ' '
_platon_squeeze_details          
;
N: Total Potential Solvent Accessible Void Vol ..................   513.6 Ang^3
N: Electron Count / Cell =    108 - To be included in D(calc), F000 & Mol.Wght.
Accoring to the analysis, the un-assigned disordered solvent molecues should 
be ca. 2.33 CH₂Cl₂ because it has been used in the crystallization of the
complex. Each host molecule can be distributed 0.56 CH₂Cl₂. Thus, the whole
formula is C₆₇H₅₅Cl₂FeOOsP₃, 0.5(C₈H₁₈), 2.56(CH₂Cl₂).
;

# start Validation Reply Form
_vrf_PLAT601_mo_130626h_0m       
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        256 Ang3  
RESPONSE: Accoring to the analysis, the un-assigned disordered solvent molecues should 
be ca. 2.33 CH~2~Cl~2~ because it has been used in the crystallization of the
complex. Each host molecule can be distributed 0.56 CH~2~Cl~2~. Thus, the whole
formula is C~67~H~55~Cl~2~FeOOsP~3~, 0.5(C~8~H~18~), 2.56(CH~2~Cl~2~).
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_130629e_0m
_database_code_depnum_ccdc_archive 'CCDC 995034'
_audit_update_record             
;
2014-04-02 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H59 Cl4 Fe N2 O Os P3 S2'
_chemical_formula_weight         1501.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3898(19)
_cell_length_b                   13.782(2)
_cell_length_c                   22.283(4)
_cell_angle_alpha                95.356(2)
_cell_angle_beta                 97.768(2)
_cell_angle_gamma                111.383(2)
_cell_volume                     3188.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      31.80

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    2.573
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5124
_exptl_absorpt_correction_T_max  0.7829
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21708
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11043
_reflns_number_gt                10474
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1562P)²+1.0317P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11043
_refine_ls_number_parameters     766
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1805
_refine_ls_wR_factor_gt          0.1721
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.838138(16) -0.028120(13) 0.732861(8) 0.01086(13) Uani 1 1 d . . .
Fe1 Fe 1.15190(7) 0.29947(6) 0.92645(3) 0.01394(19) Uani 1 1 d . . .
P1 P 0.66472(13) -0.11596(11) 0.78031(6) 0.0127(3) Uani 1 1 d . . .
P3 P 0.82836(12) 0.30242(10) 0.75629(6) 0.0121(3) Uani 1 1 d . . .
P2 P 0.75229(13) -0.11172(11) 0.63484(6) 0.0117(3) Uani 1 1 d . . .
S2 S 0.98651(14) -0.26426(11) 0.84271(7) 0.0214(3) Uani 1 1 d . . .
S1 S 1.24748(13) 0.20422(11) 0.69591(7) 0.0209(3) Uani 1 1 d . . .
Cl2S Cl 0.09619(17) 0.44296(15) 0.56870(8) 0.0394(4) Uani 1 1 d . . .
Cl4S Cl 0.42837(16) 0.78242(16) 0.96066(8) 0.0410(4) Uani 1 1 d . . .
Cl1S Cl 0.36237(17) 0.46553(16) 0.60356(9) 0.0453(5) Uani 1 1 d . . .
O1 O 0.9239(4) 0.0742(3) 0.81871(18) 0.0116(8) Uani 1 1 d . . .
Cl3S Cl 0.1959(2) 0.60368(16) 0.90639(13) 0.0699(8) Uani 1 1 d . . .
C125 C 0.3842(6) -0.0069(6) 0.7210(3) 0.0241(14) Uani 1 1 d . . .
H12A H 0.3771 0.0452 0.6972 0.029 Uiso 1 1 calc R . .
C2 C 0.8484(5) 0.1824(4) 0.7659(3) 0.0133(11) Uani 1 1 d . . .
C121 C 0.5081(5) -0.1035(4) 0.7619(3) 0.0141(11) Uani 1 1 d . . .
N2 N 0.9164(5) -0.1352(4) 0.7680(2) 0.0182(10) Uani 1 1 d . . .
C3 C 0.9156(5) 0.1646(4) 0.8204(2) 0.0134(11) Uani 1 1 d . . .
C336 C 1.0871(6) 0.3802(5) 0.7503(3) 0.0186(12) Uani 1 1 d . . .
H33A H 1.0833 0.3117 0.7559 0.022 Uiso 1 1 calc R . .
C311 C 0.7522(5) 0.3379(4) 0.8165(2) 0.0153(11) Uani 1 1 d . . .
N1 N 1.0162(4) 0.0482(4) 0.7100(2) 0.0137(9) Uani 1 1 d U . .
C321 C 0.7272(5) 0.2852(4) 0.6830(3) 0.0157(11) Uani 1 1 d . . .
C331 C 0.9784(5) 0.4049(4) 0.7513(2) 0.0145(11) Uani 1 1 d . . .
C236 C 0.7874(5) -0.0929(5) 0.5133(3) 0.0185(11) Uani 1 1 d . . .
H23A H 0.7420 -0.1672 0.5059 0.022 Uiso 1 1 calc R . .
C232 C 0.8798(6) 0.0702(5) 0.5825(3) 0.0213(12) Uani 1 1 d . . .
H23B H 0.8986 0.1087 0.6226 0.026 Uiso 1 1 calc R . .
C233 C 0.9201(5) 0.1231(5) 0.5339(3) 0.0215(12) Uani 1 1 d . . .
H23C H 0.9650 0.1975 0.5410 0.026 Uiso 1 1 calc R . .
C221 C 0.5804(5) -0.1434(4) 0.6100(2) 0.0151(11) Uani 1 1 d U . .
C226 C 0.5388(6) -0.0721(4) 0.5813(3) 0.0196(12) Uani 1 1 d . . .
H22A H 0.6004 -0.0111 0.5709 0.024 Uiso 1 1 calc R . .
C231 C 0.8130(5) -0.0379(4) 0.5727(3) 0.0155(11) Uani 1 1 d . . .
C15 C 0.9470(5) -0.1882(4) 0.7987(3) 0.0160(11) Uani 1 1 d . . .
C131 C 0.6247(5) -0.2586(4) 0.7825(2) 0.0145(10) Uani 1 1 d . . .
C1 C 0.7955(5) 0.0939(4) 0.7195(2) 0.0130(11) Uani 1 1 d U . .
H1A H 0.7411 0.0936 0.6832 0.016 Uiso 1 1 calc R . .
C111 C 0.7040(5) -0.0670(4) 0.8636(2) 0.0160(11) Uani 1 1 d . . .
C116 C 0.7894(6) -0.0973(5) 0.9016(3) 0.0186(12) Uani 1 1 d . . .
H11A H 0.8300 -0.1395 0.8843 0.022 Uiso 1 1 calc R . .
C4 C 0.9663(5) 0.2326(5) 0.8802(3) 0.0163(12) Uani 1 1 d . . .
C312 C 0.6535(6) 0.2549(5) 0.8322(3) 0.0213(12) Uani 1 1 d . . .
H31A H 0.6290 0.1852 0.8114 0.026 Uiso 1 1 calc R . .
C112 C 0.6484(5) -0.0014(4) 0.8906(3) 0.0193(11) Uani 1 1 d . . .
H11B H 0.5918 0.0213 0.8657 0.023 Uiso 1 1 calc R . .
C211 C 0.7777(6) -0.2336(4) 0.6116(2) 0.0172(11) Uani 1 1 d . . .
C326 C 0.7848(6) 0.2974(5) 0.6307(3) 0.0214(12) Uani 1 1 d . . .
H32A H 0.8746 0.3150 0.6348 0.026 Uiso 1 1 calc R . .
C212 C 0.6851(7) -0.3276(5) 0.5786(3) 0.0236(13) Uani 1 1 d . . .
H21A H 0.6008 -0.3317 0.5642 0.028 Uiso 1 1 calc R . .
C332 C 0.9857(6) 0.5076(4) 0.7426(3) 0.0212(12) Uani 1 1 d . . .
H33B H 0.9123 0.5251 0.7420 0.025 Uiso 1 1 calc R . .
C136 C 0.6493(5) -0.3194(4) 0.7364(3) 0.0174(11) Uani 1 1 d U . .
H13A H 0.6905 -0.2874 0.7050 0.021 Uiso 1 1 calc R . .
C132 C 0.5688(5) -0.3070(4) 0.8296(3) 0.0205(12) Uani 1 1 d . . .
H13B H 0.5535 -0.2660 0.8620 0.025 Uiso 1 1 calc R . .
C5 C 1.0060(6) 0.3450(5) 0.8984(3) 0.0192(12) Uani 1 1 d . . .
H5A H 1.0079 0.3976 0.8701 0.023 Uiso 1 1 calc R . .
C6 C 1.0385(5) 0.3674(5) 0.9626(3) 0.0199(12) Uani 1 1 d U . .
H6A H 1.0698 0.4391 0.9876 0.024 Uiso 1 1 calc R . .
C14 C 1.1129(5) 0.1131(4) 0.7045(2) 0.0160(11) Uani 1 1 d . . .
C223 C 0.3574(6) -0.2501(5) 0.6106(3) 0.0221(12) Uani 1 1 d . . .
H22B H 0.2950 -0.3113 0.6203 0.026 Uiso 1 1 calc R . .
C316 C 0.7891(5) 0.4403(4) 0.8475(3) 0.0189(12) Uani 1 1 d . . .
H31B H 0.8563 0.4968 0.8366 0.023 Uiso 1 1 calc R . .
C135 C 0.6137(5) -0.4278(5) 0.7363(3) 0.0224(13) Uani 1 1 d . . .
H13C H 0.6284 -0.4695 0.7039 0.027 Uiso 1 1 calc R . .
C234 C 0.8951(5) 0.0684(5) 0.4759(3) 0.0220(12) Uani 1 1 d . . .
H23D H 0.9240 0.1049 0.4433 0.026 Uiso 1 1 calc R . .
C124 C 0.2822(6) -0.0641(5) 0.7479(3) 0.0243(14) Uani 1 1 d . . .
H12B H 0.2064 -0.0496 0.7440 0.029 Uiso 1 1 calc R . .
C8 C 0.9806(5) 0.1893(5) 0.9353(3) 0.0207(12) Uani 1 1 d . . .
H8A H 0.9630 0.1132 0.9375 0.025 Uiso 1 1 calc R . .
C222 C 0.4868(5) -0.2324(4) 0.6249(3) 0.0197(12) Uani 1 1 d . . .
H22C H 0.5123 -0.2812 0.6450 0.024 Uiso 1 1 calc R . .
C315 C 0.7274(6) 0.4595(5) 0.8940(3) 0.0226(13) Uani 1 1 d . . .
H31C H 0.7530 0.5286 0.9158 0.027 Uiso 1 1 calc R . .
C114 C 0.7590(7) -0.0018(5) 0.9916(3) 0.0280(14) Uani 1 1 d . . .
H11C H 0.7767 0.0194 1.0347 0.034 Uiso 1 1 calc R . .
C216 C 0.9011(6) -0.2298(5) 0.6298(3) 0.0206(12) Uani 1 1 d . . .
H21B H 0.9656 -0.1660 0.6516 0.025 Uiso 1 1 calc R . .
C133 C 0.5355(6) -0.4140(5) 0.8295(3) 0.0253(13) Uani 1 1 d . . .
H13D H 0.4974 -0.4459 0.8617 0.030 Uiso 1 1 calc R . .
C335 C 1.1997(6) 0.4554(5) 0.7410(3) 0.0258(13) Uani 1 1 d . . .
H33C H 1.2729 0.4381 0.7397 0.031 Uiso 1 1 calc R . .
C7 C 1.0251(5) 0.2717(5) 0.9862(3) 0.0213(12) Uani 1 1 d U . .
H7A H 1.0436 0.2642 1.0303 0.026 Uiso 1 1 calc R . .
C122 C 0.4038(6) -0.1633(5) 0.7876(3) 0.0229(12) Uani 1 1 d . . .
H12C H 0.4095 -0.2175 0.8097 0.027 Uiso 1 1 calc R . .
C115 C 0.8142(6) -0.0648(5) 0.9649(3) 0.0226(12) Uani 1 1 d . . .
H11D H 0.8707 -0.0867 0.9904 0.027 Uiso 1 1 calc R . .
C225 C 0.4096(6) -0.0886(5) 0.5677(3) 0.0251(13) Uani 1 1 d . . .
H22D H 0.3835 -0.0389 0.5489 0.030 Uiso 1 1 calc R . .
C126 C 0.4974(6) -0.0264(4) 0.7290(3) 0.0195(12) Uani 1 1 d . . .
H12D H 0.5676 0.0141 0.7115 0.023 Uiso 1 1 calc R . .
C13 C 1.3031(5) 0.3825(5) 0.8869(3) 0.0236(13) Uani 1 1 d . . .
H13E H 1.3026 0.4340 0.8582 0.028 Uiso 1 1 calc R . .
C322 C 0.5944(6) 0.2583(5) 0.6759(3) 0.0219(12) Uani 1 1 d . . .
H32B H 0.5535 0.2490 0.7106 0.026 Uiso 1 1 calc R . .
C224 C 0.3193(6) -0.1782(5) 0.5819(3) 0.0248(14) Uani 1 1 d . . .
H22E H 0.2308 -0.1906 0.5721 0.030 Uiso 1 1 calc R . .
C134 C 0.5570(5) -0.4749(5) 0.7829(3) 0.0236(13) Uani 1 1 d . . .
H13F H 0.5333 -0.5486 0.7827 0.028 Uiso 1 1 calc R . .
C235 C 0.8280(6) -0.0396(5) 0.4648(3) 0.0207(12) Uani 1 1 d . . .
H23E H 0.8096 -0.0774 0.4245 0.025 Uiso 1 1 calc R . .
C12 C 1.2683(5) 0.2721(5) 0.8696(3) 0.0230(12) Uani 1 1 d . . .
H12E H 1.2397 0.2326 0.8268 0.028 Uiso 1 1 calc R . .
C333 C 1.0995(6) 0.5808(5) 0.7351(3) 0.0256(13) Uani 1 1 d . . .
H33D H 1.1056 0.6502 0.7307 0.031 Uiso 1 1 calc R . .
C334 C 1.2067(6) 0.5553(5) 0.7338(3) 0.0265(13) Uani 1 1 d . . .
H33E H 1.2848 0.6070 0.7279 0.032 Uiso 1 1 calc R . .
C123 C 0.2929(6) -0.1429(5) 0.7806(3) 0.0282(14) Uani 1 1 d . . .
H12F H 0.2229 -0.1831 0.7983 0.034 Uiso 1 1 calc R . .
C314 C 0.6279(6) 0.3763(5) 0.9083(3) 0.0299(14) Uani 1 1 d . . .
H31D H 0.5837 0.3895 0.9394 0.036 Uiso 1 1 calc R . .
C113 C 0.6770(6) 0.0296(5) 0.9538(3) 0.0265(13) Uani 1 1 d . . .
H11E H 0.6393 0.0736 0.9716 0.032 Uiso 1 1 calc R . .
C325 C 0.7120(6) 0.2841(5) 0.5737(3) 0.0258(13) Uani 1 1 d . . .
H32C H 0.7517 0.2939 0.5387 0.031 Uiso 1 1 calc R . .
C324 C 0.5801(6) 0.2561(6) 0.5675(3) 0.0307(14) Uani 1 1 d . . .
H32D H 0.5292 0.2444 0.5280 0.037 Uiso 1 1 calc R . .
C10 C 1.3240(6) 0.3116(5) 0.9749(3) 0.0273(13) Uani 1 1 d U . .
H10A H 1.3419 0.3048 1.0191 0.033 Uiso 1 1 calc R . .
C213 C 0.7169(7) -0.4170(5) 0.5665(3) 0.0326(16) Uani 1 1 d . . .
H21C H 0.6537 -0.4815 0.5447 0.039 Uiso 1 1 calc R . .
C11 C 1.2823(6) 0.2283(5) 0.9243(3) 0.0267(13) Uani 1 1 d . . .
H11F H 1.2649 0.1523 0.9268 0.032 Uiso 1 1 calc R . .
C323 C 0.5235(6) 0.2454(6) 0.6184(3) 0.0303(14) Uani 1 1 d . . .
H32E H 0.4339 0.2288 0.6139 0.036 Uiso 1 1 calc R . .
C313 C 0.5914(6) 0.2743(5) 0.8783(3) 0.0275(14) Uani 1 1 d . . .
H31E H 0.5241 0.2181 0.8894 0.033 Uiso 1 1 calc R . .
C2S C 0.2604(6) 0.7305(5) 0.9486(4) 0.0360(16) Uani 1 1 d . . .
H2SA H 0.2320 0.7283 0.9887 0.043 Uiso 1 1 calc R . .
H2SB H 0.2279 0.7773 0.9265 0.043 Uiso 1 1 calc R . .
C215 C 0.9322(7) -0.3160(6) 0.6171(3) 0.0302(14) Uani 1 1 d . . .
H21D H 1.0177 -0.3110 0.6295 0.036 Uiso 1 1 calc R . .
C214 C 0.8391(8) -0.4099(6) 0.5864(3) 0.0377(17) Uani 1 1 d . . .
H21E H 0.8601 -0.4701 0.5791 0.045 Uiso 1 1 calc R . .
C1S C 0.2031(6) 0.3765(5) 0.5792(3) 0.0332(15) Uani 1 1 d . . .
H1SA H 0.1784 0.3291 0.6100 0.040 Uiso 1 1 calc R . .
H1SB H 0.1961 0.3326 0.5401 0.040 Uiso 1 1 calc R . .
C9 C 1.3359(5) 0.4065(5) 0.9511(3) 0.0285(14) Uani 1 1 d . . .
H9A H 1.3638 0.4781 0.9758 0.034 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 C1 1.951(5) . ?
Os1 N1 2.075(4) . ?
Os1 N2 2.138(5) . ?
Os1 O1 2.142(4) . ?
Os1 P2 2.2773(14) . ?
Os1 P1 2.3547(14) . ?
Fe1 C5 2.025(6) . ?
Fe1 C8 2.037(6) . ?
Fe1 C9 2.037(6) . ?
Fe1 C10 2.047(6) . ?
Fe1 C4 2.048(6) . ?
Fe1 C6 2.053(6) . ?
Fe1 C13 2.053(6) . ?
Fe1 C7 2.055(6) . ?
Fe1 C12 2.058(6) . ?
Fe1 C11 2.060(6) . ?
P1 C121 1.849(6) . ?
P1 C111 1.850(6) . ?
P1 C131 1.857(5) . ?
P3 C2 1.778(6) . ?
P3 C331 1.803(5) . ?
P3 C321 1.809(6) . ?
P3 C311 1.814(5) . ?
P2 C221 1.836(5) . ?
P2 C211 1.845(6) . ?
P2 C231 1.854(6) . ?
S2 C15 1.637(6) . ?
S1 C14 1.638(6) . ?
Cl2S C1S 1.776(7) . ?
Cl4S C2S 1.753(7) . ?
Cl1S C1S 1.754(7) . ?
O1 C3 1.281(7) . ?
Cl3S C2S 1.747(7) . ?
C125 C124 1.393(11) . ?
C125 C126 1.402(9) . ?
C2 C1 1.406(8) . ?
C2 C3 1.436(8) . ?
C121 C126 1.377(8) . ?
C121 C122 1.406(8) . ?
N2 C15 1.156(7) . ?
C3 C4 1.468(8) . ?
C336 C335 1.379(9) . ?
C336 C331 1.401(8) . ?
C311 C312 1.393(8) . ?
C311 C316 1.398(8) . ?
N1 C14 1.169(7) . ?
C321 C322 1.403(8) . ?
C321 C326 1.405(8) . ?
C331 C332 1.420(8) . ?
C236 C235 1.399(8) . ?
C236 C231 1.400(8) . ?
C232 C231 1.383(8) . ?
C232 C233 1.399(8) . ?
C233 C234 1.371(9) . ?
C221 C222 1.403(8) . ?
C221 C226 1.405(8) . ?
C226 C225 1.389(9) . ?
C131 C136 1.387(8) . ?
C131 C132 1.399(8) . ?
C111 C116 1.406(8) . ?
C111 C112 1.413(8) . ?
C116 C115 1.398(8) . ?
C4 C8 1.430(9) . ?
C4 C5 1.446(8) . ?
C312 C313 1.382(9) . ?
C112 C113 1.392(9) . ?
C211 C216 1.390(8) . ?
C211 C212 1.395(9) . ?
C326 C325 1.377(9) . ?
C212 C213 1.419(9) . ?
C332 C333 1.364(9) . ?
C136 C135 1.398(8) . ?
C132 C133 1.382(8) . ?
C5 C6 1.404(8) . ?
C6 C7 1.430(9) . ?
C223 C222 1.390(8) . ?
C223 C224 1.391(9) . ?
C316 C315 1.386(8) . ?
C135 C134 1.384(9) . ?
C234 C235 1.384(9) . ?
C124 C123 1.395(10) . ?
C8 C7 1.422(8) . ?
C315 C314 1.385(10) . ?
C114 C115 1.379(9) . ?
C114 C113 1.384(10) . ?
C216 C215 1.375(9) . ?
C133 C134 1.379(9) . ?
C335 C334 1.376(9) . ?
C122 C123 1.383(9) . ?
C225 C224 1.385(9) . ?
C13 C9 1.404(9) . ?
C13 C12 1.425(9) . ?
C322 C323 1.378(9) . ?
C12 C11 1.427(9) . ?
C333 C334 1.391(9) . ?
C314 C313 1.385(9) . ?
C325 C324 1.391(9) . ?
C324 C323 1.372(10) . ?
C10 C11 1.425(9) . ?
C10 C9 1.425(10) . ?
C213 C214 1.367(11) . ?
C215 C214 1.380(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Os1 N1 89.5(2) . . ?
C1 Os1 N2 165.3(2) . . ?
N1 Os1 N2 86.05(18) . . ?
C1 Os1 O1 77.80(19) . . ?
N1 Os1 O1 83.62(17) . . ?
N2 Os1 O1 87.75(17) . . ?
C1 Os1 P2 93.75(16) . . ?
N1 Os1 P2 91.98(13) . . ?
N2 Os1 P2 100.42(14) . . ?
O1 Os1 P2 170.46(11) . . ?
C1 Os1 P1 97.55(16) . . ?
N1 Os1 P1 166.67(14) . . ?
N2 Os1 P1 84.31(13) . . ?
O1 Os1 P1 86.82(11) . . ?
P2 Os1 P1 98.81(5) . . ?
C5 Fe1 C8 69.1(3) . . ?
C5 Fe1 C9 121.1(3) . . ?
C8 Fe1 C9 158.9(3) . . ?
C5 Fe1 C10 157.2(3) . . ?
C8 Fe1 C10 123.1(3) . . ?
C9 Fe1 C10 40.8(3) . . ?
C5 Fe1 C4 41.6(2) . . ?
C8 Fe1 C4 41.0(2) . . ?
C9 Fe1 C4 158.2(3) . . ?
C10 Fe1 C4 159.7(3) . . ?
C5 Fe1 C6 40.3(2) . . ?
C8 Fe1 C6 68.3(2) . . ?
C9 Fe1 C6 106.6(2) . . ?
C10 Fe1 C6 122.0(2) . . ?
C4 Fe1 C6 68.6(2) . . ?
C5 Fe1 C13 107.2(3) . . ?
C8 Fe1 C13 159.9(3) . . ?
C9 Fe1 C13 40.1(3) . . ?
C10 Fe1 C13 68.0(2) . . ?
C4 Fe1 C13 123.2(2) . . ?
C6 Fe1 C13 122.5(3) . . ?
C5 Fe1 C7 68.8(2) . . ?
C8 Fe1 C7 40.7(2) . . ?
C9 Fe1 C7 122.1(3) . . ?
C10 Fe1 C7 106.9(2) . . ?
C4 Fe1 C7 69.0(2) . . ?
C6 Fe1 C7 40.8(2) . . ?
C13 Fe1 C7 158.1(3) . . ?
C5 Fe1 C12 123.5(2) . . ?
C8 Fe1 C12 123.9(3) . . ?
C9 Fe1 C12 68.2(2) . . ?
C10 Fe1 C12 68.3(2) . . ?
C4 Fe1 C12 108.2(2) . . ?
C6 Fe1 C12 158.9(3) . . ?
C13 Fe1 C12 40.6(3) . . ?
C7 Fe1 C12 159.4(3) . . ?
C5 Fe1 C11 160.4(2) . . ?
C8 Fe1 C11 108.5(3) . . ?
C9 Fe1 C11 68.3(3) . . ?
C10 Fe1 C11 40.6(3) . . ?
C4 Fe1 C11 123.8(3) . . ?
C6 Fe1 C11 158.5(2) . . ?
C13 Fe1 C11 68.0(3) . . ?
C7 Fe1 C11 122.9(3) . . ?
C12 Fe1 C11 40.5(2) . . ?
C121 P1 C111 99.5(2) . . ?
C121 P1 C131 104.9(2) . . ?
C111 P1 C131 99.4(2) . . ?
C121 P1 Os1 121.88(19) . . ?
C111 P1 Os1 110.41(18) . . ?
C131 P1 Os1 117.11(18) . . ?
C2 P3 C331 111.0(3) . . ?
C2 P3 C321 109.2(3) . . ?
C331 P3 C321 104.4(3) . . ?
C2 P3 C311 110.0(3) . . ?
C331 P3 C311 113.3(3) . . ?
C321 P3 C311 108.8(2) . . ?
C221 P2 C211 105.8(3) . . ?
C221 P2 C231 98.7(2) . . ?
C211 P2 C231 99.1(2) . . ?
C221 P2 Os1 116.22(17) . . ?
C211 P2 Os1 117.24(19) . . ?
C231 P2 Os1 116.85(19) . . ?
C3 O1 Os1 114.4(3) . . ?
C124 C125 C126 119.8(7) . . ?
C1 C2 C3 113.6(5) . . ?
C1 C2 P3 121.6(4) . . ?
C3 C2 P3 124.7(4) . . ?
C126 C121 C122 119.3(5) . . ?
C126 C121 P1 119.9(4) . . ?
C122 C121 P1 120.3(5) . . ?
C15 N2 Os1 164.0(4) . . ?
O1 C3 C2 116.4(5) . . ?
O1 C3 C4 114.8(5) . . ?
C2 C3 C4 128.5(5) . . ?
C335 C336 C331 120.0(6) . . ?
C312 C311 C316 120.2(5) . . ?
C312 C311 P3 115.8(4) . . ?
C316 C311 P3 124.0(4) . . ?
C14 N1 Os1 162.8(4) . . ?
C322 C321 C326 118.9(5) . . ?
C322 C321 P3 123.0(4) . . ?
C326 C321 P3 118.1(4) . . ?
C336 C331 C332 119.3(5) . . ?
C336 C331 P3 119.3(4) . . ?
C332 C331 P3 121.1(4) . . ?
C235 C236 C231 120.7(6) . . ?
C231 C232 C233 120.5(6) . . ?
C234 C233 C232 120.4(6) . . ?
C222 C221 C226 117.8(5) . . ?
C222 C221 P2 121.6(4) . . ?
C226 C221 P2 120.2(4) . . ?
C225 C226 C221 121.6(5) . . ?
C232 C231 C236 118.6(5) . . ?
C232 C231 P2 122.4(4) . . ?
C236 C231 P2 118.9(4) . . ?
N2 C15 S2 178.4(5) . . ?
C136 C131 C132 118.8(5) . . ?
C136 C131 P1 119.9(4) . . ?
C132 C131 P1 121.3(4) . . ?
C2 C1 Os1 117.4(4) . . ?
C116 C111 C112 118.8(5) . . ?
C116 C111 P1 119.4(4) . . ?
C112 C111 P1 121.8(4) . . ?
C115 C116 C111 119.5(5) . . ?
C8 C4 C5 106.5(5) . . ?
C8 C4 C3 121.0(5) . . ?
C5 C4 C3 132.4(5) . . ?
C8 C4 Fe1 69.1(3) . . ?
C5 C4 Fe1 68.4(3) . . ?
C3 C4 Fe1 128.6(4) . . ?
C313 C312 C311 119.7(6) . . ?
C113 C112 C111 119.5(5) . . ?
C216 C211 C212 118.1(5) . . ?
C216 C211 P2 115.7(4) . . ?
C212 C211 P2 126.2(5) . . ?
C325 C326 C321 120.4(5) . . ?
C211 C212 C213 120.0(6) . . ?
C333 C332 C331 119.1(6) . . ?
C131 C136 C135 120.1(6) . . ?
C133 C132 C131 120.6(6) . . ?
C6 C5 C4 108.3(5) . . ?
C6 C5 Fe1 70.9(3) . . ?
C4 C5 Fe1 70.0(3) . . ?
C5 C6 C7 108.9(5) . . ?
C5 C6 Fe1 68.8(3) . . ?
C7 C6 Fe1 69.7(3) . . ?
N1 C14 S1 179.3(5) . . ?
C222 C223 C224 119.9(6) . . ?
C315 C316 C311 120.0(5) . . ?
C134 C135 C136 120.5(6) . . ?
C233 C234 C235 120.3(5) . . ?
C125 C124 C123 119.2(6) . . ?
C7 C8 C4 109.1(5) . . ?
C7 C8 Fe1 70.3(3) . . ?
C4 C8 Fe1 69.9(3) . . ?
C223 C222 C221 120.9(5) . . ?
C314 C315 C316 119.1(5) . . ?
C115 C114 C113 118.3(5) . . ?
C215 C216 C211 121.7(6) . . ?
C134 C133 C132 120.5(6) . . ?
C334 C335 C336 120.4(6) . . ?
C8 C7 C6 107.1(5) . . ?
C8 C7 Fe1 69.0(3) . . ?
C6 C7 Fe1 69.6(3) . . ?
C123 C122 C121 119.9(6) . . ?
C114 C115 C116 122.0(6) . . ?
C224 C225 C226 119.4(6) . . ?
C121 C126 C125 120.9(6) . . ?
C9 C13 C12 108.6(5) . . ?
C9 C13 Fe1 69.3(3) . . ?
C12 C13 Fe1 69.9(3) . . ?
C323 C322 C321 119.6(6) . . ?
C225 C224 C223 120.5(5) . . ?
C133 C134 C135 119.4(5) . . ?
C234 C235 C236 119.5(5) . . ?
C13 C12 C11 107.5(5) . . ?
C13 C12 Fe1 69.5(3) . . ?
C11 C12 Fe1 69.8(3) . . ?
C332 C333 C334 121.1(6) . . ?
C335 C334 C333 120.0(5) . . ?
C122 C123 C124 120.9(6) . . ?
C315 C314 C313 121.4(6) . . ?
C114 C113 C112 121.9(6) . . ?
C326 C325 C324 119.9(6) . . ?
C323 C324 C325 119.9(6) . . ?
C11 C10 C9 107.7(6) . . ?
C11 C10 Fe1 70.2(3) . . ?
C9 C10 Fe1 69.2(3) . . ?
C214 C213 C212 119.6(6) . . ?
C10 C11 C12 107.9(6) . . ?
C10 C11 Fe1 69.2(3) . . ?
C12 C11 Fe1 69.6(3) . . ?
C324 C323 C322 121.2(6) . . ?
C312 C313 C314 119.6(6) . . ?
Cl3S C2S Cl4S 111.5(4) . . ?
C216 C215 C214 119.8(6) . . ?
C213 C214 C215 120.6(6) . . ?
Cl1S C1S Cl2S 111.6(4) . . ?
C13 C9 C10 108.3(6) . . ?
C13 C9 Fe1 70.5(3) . . ?
C10 C9 Fe1 69.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         6.698
_refine_diff_density_min         -3.940
_refine_diff_density_rms         0.312
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_130702h_0m
_database_code_depnum_ccdc_archive 'CCDC 995035'
_audit_update_record             
;
2014-04-02 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61.50 H58 Cl7 Fe O Os P3'
_chemical_formula_weight         1400.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8226(8)
_cell_length_b                   21.1839(14)
_cell_length_c                   22.4869(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.8090(10)
_cell_angle_gamma                90.00
_cell_volume                     5931.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9586
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      31.94

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2804
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.4848
_exptl_absorpt_correction_T_max  0.6022
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            62638
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         31.00
_reflns_number_total             18739
_reflns_number_gt                15513
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0563P)²+19.8628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18739
_refine_ls_number_parameters     685
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2978(2) 0.28225(15) 0.24436(14) 0.0138(5) Uani 1 1 d . . .
H1A H 0.2396 0.2534 0.2342 0.017 Uiso 1 1 calc R . .
Os1 Os 0.321899(9) 0.334253(6) 0.317117(5) 0.01346(4) Uani 1 1 d . . .
Cl1S Cl 0.84239(10) 1.04645(6) 0.06194(7) 0.0473(3) Uani 1 1 d . . .
C1S C 0.8540(3) 0.9820(2) 0.0146(2) 0.0289(8) Uani 1 1 d . . .
H1SA H 0.8564 0.9976 -0.0265 0.035 Uiso 1 1 calc R . .
H1SB H 0.9222 0.9594 0.0319 0.035 Uiso 1 1 calc R . .
Cl1 Cl 0.39914(7) 0.41322(4) 0.39935(4) 0.02101(15) Uani 1 1 d . . .
P1 P 0.41046(7) 0.25659(4) 0.38020(4) 0.01547(15) Uani 1 1 d . . .
O1 O 0.46132(19) 0.35444(12) 0.28510(11) 0.0171(4) Uani 1 1 d . . .
Fe1 Fe 0.60902(4) 0.43760(3) 0.20247(3) 0.02428(11) Uani 1 1 d . . .
Cl2S Cl 0.74614(10) 0.92912(6) 0.00771(6) 0.0458(3) Uani 1 1 d . . .
C2 C 0.3722(3) 0.28970(16) 0.20706(14) 0.0156(6) Uani 1 1 d . . .
Cl2 Cl 0.24855(6) 0.42581(4) 0.25394(4) 0.02069(15) Uani 1 1 d . . .
P2 P 0.16289(7) 0.31285(4) 0.33887(4) 0.01524(15) Uani 1 1 d . . .
C2S C 0.9794(4) 0.4744(2) 0.2084(3) 0.0485(13) Uani 1 1 d . . .
H2SA H 0.9479 0.4488 0.2366 0.058 Uiso 1 1 calc R . .
H2SB H 1.0572 0.4650 0.2172 0.058 Uiso 1 1 calc R . .
Cl3S Cl 0.96172(15) 0.55426(7) 0.22222(14) 0.0920(8) Uani 1 1 d . . .
P3 P 0.34517(7) 0.25441(4) 0.13427(4) 0.01622(15) Uani 1 1 d . . .
C3 C 0.4580(3) 0.33248(15) 0.23235(15) 0.0160(6) Uani 1 1 d . . .
C3S C 0.1531(7) 0.1077(4) 0.4663(5) 0.042(2) Uani 0.50 1 d PD . .
H3SA H 0.2065 0.1339 0.4949 0.050 Uiso 0.50 1 calc PR . .
H3SB H 0.1687 0.1105 0.4253 0.050 Uiso 0.50 1 calc PR . .
C4 C 0.5471(3) 0.34953(18) 0.20434(16) 0.0210(7) Uani 1 1 d . . .
Cl4S Cl 0.91967(13) 0.45266(10) 0.13263(8) 0.0689(5) Uani 1 1 d . . .
Cl5S Cl 0.1653(3) 0.02665(16) 0.49185(11) 0.0713(12) Uani 0.50 1 d PD . .
C5 C 0.6563(3) 0.35183(17) 0.23919(18) 0.0213(6) Uani 1 1 d . . .
H5A H 0.6825 0.3420 0.2838 0.026 Uiso 1 1 calc R . .
Cl6S Cl 0.0318(3) 0.13552(11) 0.46271(12) 0.0481(6) Uani 0.50 1 d PD . .
C6 C 0.7212(3) 0.36926(19) 0.1985(2) 0.0279(8) Uani 1 1 d . . .
H6A H 0.8009 0.3751 0.2099 0.033 Uiso 1 1 calc R . .
C7 C 0.6536(4) 0.3793(3) 0.1399(2) 0.0383(11) Uani 1 1 d . . .
H7A H 0.6774 0.3933 0.1027 0.046 Uiso 1 1 calc R . .
C8 C 0.5458(4) 0.3666(2) 0.14261(19) 0.0349(10) Uani 1 1 d . . .
H8A H 0.4808 0.3697 0.1078 0.042 Uiso 1 1 calc R . .
C9 C 0.6344(5) 0.5304(3) 0.1848(3) 0.0531(15) Uani 1 1 d . . .
H9A H 0.6677 0.5468 0.1519 0.064 Uiso 1 1 calc R . .
C10 C 0.5206(5) 0.5180(3) 0.1791(3) 0.0566(16) Uani 1 1 d . . .
H10A H 0.4608 0.5246 0.1419 0.068 Uiso 1 1 calc R . .
C11 C 0.5115(4) 0.4963(2) 0.2368(3) 0.0439(12) Uani 1 1 d . . .
H11A H 0.4432 0.4838 0.2478 0.053 Uiso 1 1 calc R . .
C12 C 0.6136(5) 0.4955(2) 0.2762(3) 0.0478(12) Uani 1 1 d . . .
H12A H 0.6310 0.4821 0.3201 0.057 Uiso 1 1 calc R . .
C13 C 0.6870(4) 0.5165(2) 0.2441(3) 0.0505(14) Uani 1 1 d . . .
H13A H 0.7663 0.5201 0.2612 0.061 Uiso 1 1 calc R . .
C14 C 0.4323(3) 0.27033(18) 0.46291(16) 0.0224(7) Uani 1 1 d . . .
H14A H 0.4933 0.2436 0.4840 0.027 Uiso 1 1 calc R . .
H14B H 0.4548 0.3148 0.4711 0.027 Uiso 1 1 calc R . .
C15 C 0.3381(3) 0.2579(2) 0.49269(16) 0.0265(8) Uani 1 1 d . . .
H15A H 0.3215 0.2122 0.4892 0.032 Uiso 1 1 calc R . .
H15B H 0.3623 0.2679 0.5369 0.032 Uiso 1 1 calc R . .
C16 C 0.2341(3) 0.2941(2) 0.46692(17) 0.0263(7) Uani 1 1 d . . .
H16A H 0.2525 0.3381 0.4586 0.032 Uiso 1 1 calc R . .
H16B H 0.1921 0.2956 0.4986 0.032 Uiso 1 1 calc R . .
C17 C 0.1622(3) 0.26610(17) 0.40750(16) 0.0207(6) Uani 1 1 d . . .
H17A H 0.0876 0.2631 0.4122 0.025 Uiso 1 1 calc R . .
H17B H 0.1872 0.2228 0.4018 0.025 Uiso 1 1 calc R . .
C111 C 0.5492(3) 0.24852(17) 0.37277(16) 0.0202(6) Uani 1 1 d . . .
C112 C 0.5751(3) 0.20303(19) 0.33358(19) 0.0253(7) Uani 1 1 d . . .
H11B H 0.5210 0.1753 0.3118 0.030 Uiso 1 1 calc R . .
C113 C 0.6798(3) 0.1980(2) 0.3262(2) 0.0301(8) Uani 1 1 d . . .
H11C H 0.6964 0.1670 0.2993 0.036 Uiso 1 1 calc R . .
C114 C 0.7595(3) 0.2378(2) 0.3577(2) 0.0294(8) Uani 1 1 d . . .
H11D H 0.8311 0.2335 0.3535 0.035 Uiso 1 1 calc R . .
C115 C 0.7342(3) 0.2841(2) 0.39542(18) 0.0272(8) Uani 1 1 d . . .
H11E H 0.7884 0.3121 0.4164 0.033 Uiso 1 1 calc R . .
C116 C 0.6301(3) 0.28978(18) 0.40272(17) 0.0231(7) Uani 1 1 d . . .
H11F H 0.6136 0.3221 0.4283 0.028 Uiso 1 1 calc R . .
C121 C 0.3664(3) 0.17405(16) 0.37280(15) 0.0172(6) Uani 1 1 d . . .
C122 C 0.2843(3) 0.15259(17) 0.32458(16) 0.0193(6) Uani 1 1 d . . .
H12B H 0.2499 0.1814 0.2937 0.023 Uiso 1 1 calc R . .
C123 C 0.2518(3) 0.08966(18) 0.32083(17) 0.0238(7) Uani 1 1 d . . .
H12C H 0.1956 0.0760 0.2877 0.029 Uiso 1 1 calc R . .
C124 C 0.3014(4) 0.04696(18) 0.36544(19) 0.0283(8) Uani 1 1 d . . .
H12D H 0.2798 0.0040 0.3630 0.034 Uiso 1 1 calc R . .
C125 C 0.3832(4) 0.06783(19) 0.4138(2) 0.0319(9) Uani 1 1 d . . .
H12E H 0.4171 0.0389 0.4446 0.038 Uiso 1 1 calc R . .
C126 C 0.4157(3) 0.13038(19) 0.41735(18) 0.0275(8) Uani 1 1 d . . .
H12F H 0.4721 0.1438 0.4505 0.033 Uiso 1 1 calc R . .
C211 C 0.0669(3) 0.27052(16) 0.27824(16) 0.0180(6) Uani 1 1 d . . .
C212 C 0.0352(3) 0.30043(18) 0.22161(17) 0.0220(7) Uani 1 1 d . . .
H21A H 0.0639 0.3408 0.2161 0.026 Uiso 1 1 calc R . .
C213 C -0.0376(3) 0.2724(2) 0.17305(18) 0.0298(8) Uani 1 1 d . . .
H21B H -0.0597 0.2939 0.1350 0.036 Uiso 1 1 calc R . .
C214 C -0.0779(3) 0.2127(2) 0.1804(2) 0.0335(9) Uani 1 1 d . . .
H21C H -0.1266 0.1930 0.1471 0.040 Uiso 1 1 calc R . .
C215 C -0.0472(3) 0.1819(2) 0.2361(2) 0.0309(9) Uani 1 1 d . . .
H21D H -0.0751 0.1413 0.2411 0.037 Uiso 1 1 calc R . .
C216 C 0.0249(3) 0.21065(18) 0.28495(18) 0.0231(7) Uani 1 1 d . . .
H21E H 0.0456 0.1894 0.3231 0.028 Uiso 1 1 calc R . .
C221 C 0.0762(3) 0.37847(16) 0.35175(16) 0.0186(6) Uani 1 1 d . . .
C222 C -0.0346(3) 0.36896(17) 0.34451(18) 0.0230(7) Uani 1 1 d . . .
H22A H -0.0654 0.3294 0.3302 0.028 Uiso 1 1 calc R . .
C223 C -0.0995(3) 0.41660(19) 0.3580(2) 0.0281(8) Uani 1 1 d . . .
H22B H -0.1741 0.4093 0.3532 0.034 Uiso 1 1 calc R . .
C224 C -0.0561(3) 0.4747(2) 0.3783(2) 0.0336(9) Uani 1 1 d . . .
H22C H -0.1007 0.5074 0.3873 0.040 Uiso 1 1 calc R . .
C225 C 0.0536(3) 0.4851(2) 0.3855(2) 0.0359(10) Uani 1 1 d . . .
H22D H 0.0838 0.5248 0.3996 0.043 Uiso 1 1 calc R . .
C226 C 0.1192(3) 0.43708(18) 0.3720(2) 0.0270(8) Uani 1 1 d . . .
H22E H 0.1938 0.4446 0.3766 0.032 Uiso 1 1 calc R . .
C311 C 0.4573(3) 0.21581(17) 0.11384(17) 0.0223(7) Uani 1 1 d . . .
C312 C 0.4394(4) 0.1855(2) 0.0570(2) 0.0291(8) Uani 1 1 d . . .
H31A H 0.3728 0.1905 0.0279 0.035 Uiso 1 1 calc R . .
C313 C 0.5192(4) 0.1482(2) 0.0434(2) 0.0387(11) Uani 1 1 d . . .
H31B H 0.5080 0.1284 0.0045 0.046 Uiso 1 1 calc R . .
C314 C 0.6148(4) 0.1397(2) 0.0860(3) 0.0434(12) Uani 1 1 d . . .
H31C H 0.6692 0.1140 0.0764 0.052 Uiso 1 1 calc R . .
C315 C 0.6323(4) 0.1685(2) 0.1430(3) 0.0419(12) Uani 1 1 d . . .
H31D H 0.6983 0.1621 0.1724 0.050 Uiso 1 1 calc R . .
C316 C 0.5535(3) 0.2068(2) 0.1573(2) 0.0294(8) Uani 1 1 d . . .
H31E H 0.5652 0.2266 0.1962 0.035 Uiso 1 1 calc R . .
C321 C 0.2528(3) 0.18977(16) 0.13258(15) 0.0164(6) Uani 1 1 d . . .
C322 C 0.1480(3) 0.19098(18) 0.09757(18) 0.0237(7) Uani 1 1 d . . .
H32A H 0.1209 0.2275 0.0746 0.028 Uiso 1 1 calc R . .
C323 C 0.0830(3) 0.13821(19) 0.0964(2) 0.0293(8) Uani 1 1 d . . .
H32B H 0.0108 0.1390 0.0728 0.035 Uiso 1 1 calc R . .
C324 C 0.1225(3) 0.08451(18) 0.12934(18) 0.0245(7) Uani 1 1 d . . .
H32C H 0.0775 0.0487 0.1281 0.029 Uiso 1 1 calc R . .
C325 C 0.2278(3) 0.08299(17) 0.16415(18) 0.0241(7) Uani 1 1 d . . .
H32D H 0.2549 0.0462 0.1868 0.029 Uiso 1 1 calc R . .
C326 C 0.2929(3) 0.13520(17) 0.16557(17) 0.0217(7) Uani 1 1 d . . .
H32E H 0.3651 0.1342 0.1890 0.026 Uiso 1 1 calc R . .
C331 C 0.2823(3) 0.31196(17) 0.07771(16) 0.0202(6) Uani 1 1 d . . .
C332 C 0.3073(4) 0.32036(19) 0.02098(18) 0.0281(8) Uani 1 1 d . . .
H33A H 0.3603 0.2947 0.0098 0.034 Uiso 1 1 calc R . .
C333 C 0.2540(4) 0.3666(2) -0.01891(19) 0.0356(10) Uani 1 1 d . . .
H33B H 0.2718 0.3728 -0.0571 0.043 Uiso 1 1 calc R . .
C334 C 0.1757(4) 0.4033(2) -0.0037(2) 0.0367(10) Uani 1 1 d . . .
H33C H 0.1389 0.4341 -0.0317 0.044 Uiso 1 1 calc R . .
C335 C 0.1501(4) 0.3956(2) 0.0530(2) 0.0329(9) Uani 1 1 d . . .
H33D H 0.0962 0.4209 0.0635 0.040 Uiso 1 1 calc R . .
C336 C 0.2043(3) 0.35049(19) 0.09359(19) 0.0270(8) Uani 1 1 d . . .
H33E H 0.1884 0.3457 0.1325 0.032 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.421(4) . ?
C1 Os1 1.935(3) . ?
C1 H1A 0.9500 . ?
Os1 O1 2.124(2) . ?
Os1 P2 2.2534(8) . ?
Os1 P1 2.2890(9) . ?
Os1 Cl2 2.4550(8) . ?
Os1 Cl1 2.5149(8) . ?
Cl1S C1S 1.760(5) . ?
C1S Cl2S 1.757(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
P1 C121 1.833(3) . ?
P1 C111 1.834(4) . ?
P1 C14 1.837(4) . ?
O1 C3 1.266(4) . ?
Fe1 C5 2.028(4) . ?
Fe1 C4 2.032(4) . ?
Fe1 C11 2.041(5) . ?
Fe1 C10 2.043(5) . ?
Fe1 C9 2.047(5) . ?
Fe1 C12 2.051(6) . ?
Fe1 C8 2.052(4) . ?
Fe1 C7 2.054(5) . ?
Fe1 C13 2.055(5) . ?
Fe1 C6 2.058(4) . ?
C2 C3 1.435(4) . ?
C2 P3 1.757(3) . ?
P2 C17 1.835(4) . ?
P2 C211 1.837(3) . ?
P2 C221 1.845(3) . ?
C2S Cl3S 1.744(6) . ?
C2S Cl4S 1.755(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
P3 C321 1.805(3) . ?
P3 C311 1.806(4) . ?
P3 C331 1.807(4) . ?
C3 C4 1.474(5) . ?
C3S Cl6S 1.647(7) . ?
C3S Cl5S 1.806(7) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4 C8 1.431(5) . ?
C4 C5 1.434(5) . ?
C5 C6 1.425(5) . ?
C5 H5A 1.0000 . ?
C6 C7 1.410(6) . ?
C6 H6A 1.0000 . ?
C7 C8 1.424(6) . ?
C7 H7A 1.0000 . ?
C8 H8A 1.0000 . ?
C9 C13 1.375(9) . ?
C9 C10 1.457(8) . ?
C9 H9A 1.0000 . ?
C10 C11 1.408(8) . ?
C10 H10A 1.0000 . ?
C11 C12 1.395(8) . ?
C11 H11A 1.0000 . ?
C12 C13 1.390(8) . ?
C12 H12A 1.0000 . ?
C13 H13A 1.0000 . ?
C14 C15 1.538(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.528(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.549(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C111 C112 1.398(5) . ?
C111 C116 1.400(5) . ?
C112 C113 1.396(5) . ?
C112 H11B 0.9500 . ?
C113 C114 1.383(6) . ?
C113 H11C 0.9500 . ?
C114 C115 1.384(6) . ?
C114 H11D 0.9500 . ?
C115 C116 1.388(5) . ?
C115 H11E 0.9500 . ?
C116 H11F 0.9500 . ?
C121 C122 1.395(5) . ?
C121 C126 1.399(5) . ?
C122 C123 1.393(5) . ?
C122 H12B 0.9500 . ?
C123 C124 1.387(6) . ?
C123 H12C 0.9500 . ?
C124 C125 1.390(6) . ?
C124 H12D 0.9500 . ?
C125 C126 1.386(6) . ?
C125 H12E 0.9500 . ?
C126 H12F 0.9500 . ?
C211 C212 1.393(5) . ?
C211 C216 1.400(5) . ?
C212 C213 1.389(5) . ?
C212 H21A 0.9500 . ?
C213 C214 1.391(6) . ?
C213 H21B 0.9500 . ?
C214 C215 1.383(7) . ?
C214 H21C 0.9500 . ?
C215 C216 1.395(5) . ?
C215 H21D 0.9500 . ?
C216 H21E 0.9500 . ?
C221 C226 1.390(5) . ?
C221 C222 1.405(5) . ?
C222 C223 1.387(5) . ?
C222 H22A 0.9500 . ?
C223 C224 1.384(6) . ?
C223 H22B 0.9500 . ?
C224 C225 1.394(6) . ?
C224 H22C 0.9500 . ?
C225 C226 1.398(5) . ?
C225 H22D 0.9500 . ?
C226 H22E 0.9500 . ?
C311 C316 1.391(6) . ?
C311 C312 1.400(5) . ?
C312 C313 1.383(6) . ?
C312 H31A 0.9500 . ?
C313 C314 1.375(8) . ?
C313 H31B 0.9500 . ?
C314 C315 1.389(8) . ?
C314 H31C 0.9500 . ?
C315 C316 1.392(6) . ?
C315 H31D 0.9500 . ?
C316 H31E 0.9500 . ?
C321 C322 1.386(5) . ?
C321 C326 1.403(5) . ?
C322 C323 1.391(5) . ?
C322 H32A 0.9500 . ?
C323 C324 1.386(5) . ?
C323 H32B 0.9500 . ?
C324 C325 1.390(6) . ?
C324 H32C 0.9500 . ?
C325 C326 1.381(5) . ?
C325 H32D 0.9500 . ?
C326 H32E 0.9500 . ?
C331 C332 1.399(5) . ?
C331 C336 1.401(6) . ?
C332 C333 1.392(6) . ?
C332 H33A 0.9500 . ?
C333 C334 1.377(7) . ?
C333 H33B 0.9500 . ?
C334 C335 1.398(7) . ?
C334 H33C 0.9500 . ?
C335 C336 1.388(5) . ?
C335 H33D 0.9500 . ?
C336 H33E 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Os1 116.2(2) . . ?
C2 C1 H1A 121.9 . . ?
Os1 C1 H1A 121.9 . . ?
C1 Os1 O1 78.78(11) . . ?
C1 Os1 P2 95.68(9) . . ?
O1 Os1 P2 172.94(7) . . ?
C1 Os1 P1 94.02(9) . . ?
O1 Os1 P1 91.24(7) . . ?
P2 Os1 P1 93.53(3) . . ?
C1 Os1 Cl2 89.93(9) . . ?
O1 Os1 Cl2 83.22(7) . . ?
P2 Os1 Cl2 92.47(3) . . ?
P1 Os1 Cl2 172.45(3) . . ?
C1 Os1 Cl1 162.89(9) . . ?
O1 Os1 Cl1 84.24(7) . . ?
P2 Os1 Cl1 101.08(3) . . ?
P1 Os1 Cl1 88.42(3) . . ?
Cl2 Os1 Cl1 85.94(3) . . ?
Cl2S C1S Cl1S 111.7(2) . . ?
Cl2S C1S H1SA 109.3 . . ?
Cl1S C1S H1SA 109.3 . . ?
Cl2S C1S H1SB 109.3 . . ?
Cl1S C1S H1SB 109.3 . . ?
H1SA C1S H1SB 107.9 . . ?
C121 P1 C111 100.82(16) . . ?
C121 P1 C14 102.26(16) . . ?
C111 P1 C14 100.95(17) . . ?
C121 P1 Os1 122.19(11) . . ?
C111 P1 Os1 111.04(12) . . ?
C14 P1 Os1 116.54(12) . . ?
C3 O1 Os1 113.7(2) . . ?
C5 Fe1 C4 41.35(14) . . ?
C5 Fe1 C11 122.85(18) . . ?
C4 Fe1 C11 105.87(17) . . ?
C5 Fe1 C10 160.9(2) . . ?
C4 Fe1 C10 125.1(2) . . ?
C11 Fe1 C10 40.3(2) . . ?
C5 Fe1 C9 153.3(2) . . ?
C4 Fe1 C9 165.2(2) . . ?
C11 Fe1 C9 68.2(2) . . ?
C10 Fe1 C9 41.7(2) . . ?
C5 Fe1 C12 105.0(2) . . ?
C4 Fe1 C12 117.9(2) . . ?
C11 Fe1 C12 39.8(2) . . ?
C10 Fe1 C12 67.5(3) . . ?
C9 Fe1 C12 66.9(3) . . ?
C5 Fe1 C8 69.09(18) . . ?
C4 Fe1 C8 41.01(15) . . ?
C11 Fe1 C8 120.8(2) . . ?
C10 Fe1 C8 109.5(3) . . ?
C9 Fe1 C8 129.3(2) . . ?
C12 Fe1 C8 154.0(2) . . ?
C5 Fe1 C7 68.59(18) . . ?
C4 Fe1 C7 68.67(16) . . ?
C11 Fe1 C7 157.1(2) . . ?
C10 Fe1 C7 123.6(3) . . ?
C9 Fe1 C7 111.2(2) . . ?
C12 Fe1 C7 162.6(2) . . ?
C8 Fe1 C7 40.59(17) . . ?
C5 Fe1 C13 118.5(2) . . ?
C4 Fe1 C13 152.6(2) . . ?
C11 Fe1 C13 66.9(2) . . ?
C10 Fe1 C13 67.6(2) . . ?
C9 Fe1 C13 39.2(3) . . ?
C12 Fe1 C13 39.6(2) . . ?
C8 Fe1 C13 165.5(2) . . ?
C7 Fe1 C13 128.0(2) . . ?
C5 Fe1 C6 40.82(15) . . ?
C4 Fe1 C6 68.65(15) . . ?
C11 Fe1 C6 160.5(2) . . ?
C10 Fe1 C6 157.7(2) . . ?
C9 Fe1 C6 121.5(2) . . ?
C12 Fe1 C6 124.8(2) . . ?
C8 Fe1 C6 68.07(19) . . ?
C7 Fe1 C6 40.10(19) . . ?
C13 Fe1 C6 108.83(19) . . ?
C1 C2 C3 113.3(3) . . ?
C1 C2 P3 119.5(2) . . ?
C3 C2 P3 126.9(2) . . ?
C17 P2 C211 102.94(16) . . ?
C17 P2 C221 98.67(16) . . ?
C211 P2 C221 99.33(16) . . ?
C17 P2 Os1 118.50(12) . . ?
C211 P2 Os1 114.69(11) . . ?
C221 P2 Os1 119.51(12) . . ?
Cl3S C2S Cl4S 112.5(3) . . ?
Cl3S C2S H2SA 109.1 . . ?
Cl4S C2S H2SA 109.1 . . ?
Cl3S C2S H2SB 109.1 . . ?
Cl4S C2S H2SB 109.1 . . ?
H2SA C2S H2SB 107.8 . . ?
C2 P3 C321 108.95(15) . . ?
C2 P3 C311 115.96(17) . . ?
C321 P3 C311 102.09(16) . . ?
C2 P3 C331 108.91(16) . . ?
C321 P3 C331 108.47(16) . . ?
C311 P3 C331 112.03(17) . . ?
O1 C3 C2 117.0(3) . . ?
O1 C3 C4 117.0(3) . . ?
C2 C3 C4 125.8(3) . . ?
Cl6S C3S Cl5S 111.4(4) . . ?
Cl6S C3S H3SA 109.3 . . ?
Cl5S C3S H3SA 109.3 . . ?
Cl6S C3S H3SB 109.3 . . ?
Cl5S C3S H3SB 109.3 . . ?
H3SA C3S H3SB 108.0 . . ?
C8 C4 C5 107.8(3) . . ?
C8 C4 C3 130.2(3) . . ?
C5 C4 C3 122.0(3) . . ?
C8 C4 Fe1 70.2(2) . . ?
C5 C4 Fe1 69.2(2) . . ?
C3 C4 Fe1 125.5(3) . . ?
C6 C5 C4 107.6(3) . . ?
C6 C5 Fe1 70.7(2) . . ?
C4 C5 Fe1 69.5(2) . . ?
C6 C5 H5A 126.2 . . ?
C4 C5 H5A 126.2 . . ?
Fe1 C5 H5A 126.2 . . ?
C7 C6 C5 108.4(3) . . ?
C7 C6 Fe1 69.8(3) . . ?
C5 C6 Fe1 68.4(2) . . ?
C7 C6 H6A 125.8 . . ?
C5 C6 H6A 125.8 . . ?
Fe1 C6 H6A 125.8 . . ?
C6 C7 C8 108.5(4) . . ?
C6 C7 Fe1 70.1(2) . . ?
C8 C7 Fe1 69.6(3) . . ?
C6 C7 H7A 125.7 . . ?
C8 C7 H7A 125.7 . . ?
Fe1 C7 H7A 125.7 . . ?
C7 C8 C4 107.7(4) . . ?
C7 C8 Fe1 69.8(3) . . ?
C4 C8 Fe1 68.7(2) . . ?
C7 C8 H8A 126.2 . . ?
C4 C8 H8A 126.2 . . ?
Fe1 C8 H8A 126.2 . . ?
C13 C9 C10 107.2(5) . . ?
C13 C9 Fe1 70.7(3) . . ?
C10 C9 Fe1 69.0(3) . . ?
C13 C9 H9A 126.4 . . ?
C10 C9 H9A 126.4 . . ?
Fe1 C9 H9A 126.4 . . ?
C11 C10 C9 106.3(5) . . ?
C11 C10 Fe1 69.8(3) . . ?
C9 C10 Fe1 69.3(3) . . ?
C11 C10 H10A 126.9 . . ?
C9 C10 H10A 126.9 . . ?
Fe1 C10 H10A 126.9 . . ?
C12 C11 C10 108.5(5) . . ?
C12 C11 Fe1 70.4(3) . . ?
C10 C11 Fe1 69.9(3) . . ?
C12 C11 H11A 125.8 . . ?
C10 C11 H11A 125.8 . . ?
Fe1 C11 H11A 125.8 . . ?
C13 C12 C11 108.4(6) . . ?
C13 C12 Fe1 70.4(3) . . ?
C11 C12 Fe1 69.7(3) . . ?
C13 C12 H12A 125.8 . . ?
C11 C12 H12A 125.8 . . ?
Fe1 C12 H12A 125.8 . . ?
C9 C13 C12 109.6(5) . . ?
C9 C13 Fe1 70.1(3) . . ?
C12 C13 Fe1 70.1(3) . . ?
C9 C13 H13A 125.2 . . ?
C12 C13 H13A 125.2 . . ?
Fe1 C13 H13A 125.2 . . ?
C15 C14 P1 117.9(3) . . ?
C15 C14 H14A 107.8 . . ?
P1 C14 H14A 107.8 . . ?
C15 C14 H14B 107.8 . . ?
P1 C14 H14B 107.8 . . ?
H14A C14 H14B 107.2 . . ?
C16 C15 C14 117.0(3) . . ?
C16 C15 H15A 108.0 . . ?
C14 C15 H15A 108.0 . . ?
C16 C15 H15B 108.0 . . ?
C14 C15 H15B 108.0 . . ?
H15A C15 H15B 107.3 . . ?
C15 C16 C17 114.8(3) . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 P2 113.4(3) . . ?
C16 C17 H17A 108.9 . . ?
P2 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
P2 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C112 C111 C116 118.2(3) . . ?
C112 C111 P1 120.2(3) . . ?
C116 C111 P1 121.4(3) . . ?
C113 C112 C111 120.5(4) . . ?
C113 C112 H11B 119.7 . . ?
C111 C112 H11B 119.7 . . ?
C114 C113 C112 120.4(4) . . ?
C114 C113 H11C 119.8 . . ?
C112 C113 H11C 119.8 . . ?
C113 C114 C115 119.6(4) . . ?
C113 C114 H11D 120.2 . . ?
C115 C114 H11D 120.2 . . ?
C114 C115 C116 120.4(4) . . ?
C114 C115 H11E 119.8 . . ?
C116 C115 H11E 119.8 . . ?
C115 C116 C111 120.8(4) . . ?
C115 C116 H11F 119.6 . . ?
C111 C116 H11F 119.6 . . ?
C122 C121 C126 118.0(3) . . ?
C122 C121 P1 122.7(3) . . ?
C126 C121 P1 119.3(3) . . ?
C123 C122 C121 121.2(3) . . ?
C123 C122 H12B 119.4 . . ?
C121 C122 H12B 119.4 . . ?
C124 C123 C122 120.1(3) . . ?
C124 C123 H12C 120.0 . . ?
C122 C123 H12C 120.0 . . ?
C123 C124 C125 119.2(4) . . ?
C123 C124 H12D 120.4 . . ?
C125 C124 H12D 120.4 . . ?
C126 C125 C124 120.7(4) . . ?
C126 C125 H12E 119.7 . . ?
C124 C125 H12E 119.7 . . ?
C125 C126 C121 120.8(4) . . ?
C125 C126 H12F 119.6 . . ?
C121 C126 H12F 119.6 . . ?
C212 C211 C216 118.3(3) . . ?
C212 C211 P2 117.0(3) . . ?
C216 C211 P2 124.7(3) . . ?
C213 C212 C211 121.2(4) . . ?
C213 C212 H21A 119.4 . . ?
C211 C212 H21A 119.4 . . ?
C212 C213 C214 119.7(4) . . ?
C212 C213 H21B 120.2 . . ?
C214 C213 H21B 120.2 . . ?
C215 C214 C213 120.1(4) . . ?
C215 C214 H21C 119.9 . . ?
C213 C214 H21C 119.9 . . ?
C214 C215 C216 120.0(4) . . ?
C214 C215 H21D 120.0 . . ?
C216 C215 H21D 120.0 . . ?
C215 C216 C211 120.6(4) . . ?
C215 C216 H21E 119.7 . . ?
C211 C216 H21E 119.7 . . ?
C226 C221 C222 118.5(3) . . ?
C226 C221 P2 121.2(3) . . ?
C222 C221 P2 120.3(3) . . ?
C223 C222 C221 120.9(3) . . ?
C223 C222 H22A 119.6 . . ?
C221 C222 H22A 119.6 . . ?
C224 C223 C222 120.3(4) . . ?
C224 C223 H22B 119.8 . . ?
C222 C223 H22B 119.8 . . ?
C223 C224 C225 119.5(4) . . ?
C223 C224 H22C 120.2 . . ?
C225 C224 H22C 120.2 . . ?
C224 C225 C226 120.3(4) . . ?
C224 C225 H22D 119.9 . . ?
C226 C225 H22D 119.9 . . ?
C221 C226 C225 120.5(4) . . ?
C221 C226 H22E 119.7 . . ?
C225 C226 H22E 119.7 . . ?
C316 C311 C312 120.2(4) . . ?
C316 C311 P3 120.6(3) . . ?
C312 C311 P3 118.2(3) . . ?
C313 C312 C311 119.6(4) . . ?
C313 C312 H31A 120.2 . . ?
C311 C312 H31A 120.2 . . ?
C314 C313 C312 120.3(5) . . ?
C314 C313 H31B 119.9 . . ?
C312 C313 H31B 119.9 . . ?
C313 C314 C315 120.4(4) . . ?
C313 C314 H31C 119.8 . . ?
C315 C314 H31C 119.8 . . ?
C314 C315 C316 120.1(5) . . ?
C314 C315 H31D 120.0 . . ?
C316 C315 H31D 120.0 . . ?
C311 C316 C315 119.3(4) . . ?
C311 C316 H31E 120.3 . . ?
C315 C316 H31E 120.3 . . ?
C322 C321 C326 119.9(3) . . ?
C322 C321 P3 122.7(3) . . ?
C326 C321 P3 117.3(3) . . ?
C321 C322 C323 119.4(3) . . ?
C321 C322 H32A 120.3 . . ?
C323 C322 H32A 120.3 . . ?
C324 C323 C322 120.6(4) . . ?
C324 C323 H32B 119.7 . . ?
C322 C323 H32B 119.7 . . ?
C323 C324 C325 120.1(3) . . ?
C323 C324 H32C 119.9 . . ?
C325 C324 H32C 119.9 . . ?
C326 C325 C324 119.7(3) . . ?
C326 C325 H32D 120.2 . . ?
C324 C325 H32D 120.2 . . ?
C325 C326 C321 120.3(3) . . ?
C325 C326 H32E 119.9 . . ?
C321 C326 H32E 119.9 . . ?
C332 C331 C336 119.4(3) . . ?
C332 C331 P3 124.5(3) . . ?
C336 C331 P3 116.1(3) . . ?
C333 C332 C331 119.5(4) . . ?
C333 C332 H33A 120.2 . . ?
C331 C332 H33A 120.2 . . ?
C334 C333 C332 120.8(4) . . ?
C334 C333 H33B 119.6 . . ?
C332 C333 H33B 119.6 . . ?
C333 C334 C335 120.2(4) . . ?
C333 C334 H33C 119.9 . . ?
C335 C334 H33C 119.9 . . ?
C336 C335 C334 119.4(4) . . ?
C336 C335 H33D 120.3 . . ?
C334 C335 H33D 120.3 . . ?
C335 C336 C331 120.6(4) . . ?
C335 C336 H33E 119.7 . . ?
C331 C336 H33E 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         3.817
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.155
