# Electronic Supplementary Material (ESI) for Chemical Communications.
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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data_kth02

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 Fe2 O4 P2'
_chemical_formula_sum            'C34 H40 Fe2 O4 P2'
_chemical_formula_weight         686.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.3107(5)
_cell_length_b                   11.4723(4)
_cell_length_c                   20.2029(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.0292(18)
_cell_angle_gamma                90
_cell_volume                     3153.98(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9785
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      36.40

_exptl_crystal_description       block
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          .94
_exptl_crystal_size_mid          .55
_exptl_crystal_size_min          .54
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            178488
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.496
_diffrn_reflns_theta_max         36.829
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15800
_reflns_number_gt                12872
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.2586P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15800
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_restrained_S_all      0.890
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25863(2) 0.73789(2) 0.12705(2) 0.01027(4) Uani 1 1 d . . . . .
Fe2 Fe 0.06451(2) 0.73513(2) 0.12340(2) 0.00997(4) Uani 1 1 d . . . . .
P1 P 0.40933(2) 0.72247(2) 0.11797(2) 0.01202(5) Uani 1 1 d . . . . .
P2 P -0.09124(2) 0.77708(2) 0.11428(2) 0.01066(5) Uani 1 1 d . . . . .
O1 O 0.30232(7) 0.93305(9) 0.22546(5) 0.02788(19) Uani 1 1 d . . . . .
O2 O 0.29056(6) 0.53331(9) 0.21760(5) 0.02715(19) Uani 1 1 d . . . . .
O3 O 0.06893(7) 0.49399(8) 0.17183(5) 0.02513(17) Uani 1 1 d . . . . .
O4 O 0.12728(7) 0.84194(10) 0.26183(4) 0.02738(18) Uani 1 1 d . . . . .
C1 C 0.16946(6) 0.65351(8) 0.03139(5) 0.01194(14) Uani 1 1 d . . . . .
C2 C 0.21987(7) 0.75638(8) 0.02286(5) 0.01098(14) Uani 1 1 d . . . . .
C3 C 0.18781(6) 0.85956(8) 0.04858(4) 0.01111(13) Uani 1 1 d . . . . .
C4 C 0.08595(6) 0.86603(8) 0.05022(4) 0.01075(13) Uani 1 1 d . . . . .
C5 C 0.02029(6) 0.77305(8) 0.02060(5) 0.01048(14) Uani 1 1 d . . . . .
C6 C 0.06517(6) 0.66188(8) 0.02651(5) 0.01193(14) Uani 1 1 d . . . . .
C7 C 0.29694(7) 0.75766(8) -0.01260(5) 0.01226(14) Uani 1 1 d . . . . .
C8 C 0.39579(7) 0.75331(9) 0.02723(5) 0.01425(15) Uani 1 1 d . . . . .
C9 C 0.46879(8) 0.76539(10) -0.00522(6) 0.01927(19) Uani 1 1 d . . . . .
H9 H 0.5348 0.7655 0.0213 0.023 Uiso 1 1 calc R U . . .
C10 C 0.44218(8) 0.77721(10) -0.07715(6) 0.01993(19) Uani 1 1 d . . . . .
H10 H 0.4905 0.7869 -0.0987 0.024 Uiso 1 1 calc R U . . .
C11 C 0.34347(8) 0.77461(10) -0.11723(6) 0.01861(18) Uani 1 1 d . . . . .
H11 H 0.3263 0.7791 -0.1655 0.022 Uiso 1 1 calc R U . . .
C12 C 0.27077(8) 0.76525(10) -0.08518(5) 0.01606(17) Uani 1 1 d . . . . .
H12 H 0.2049 0.7640 -0.1119 0.019 Uiso 1 1 calc R U . . .
C13 C -0.08618(6) 0.79159(9) -0.01650(4) 0.01148(14) Uani 1 1 d . . . . .
C14 C -0.15198(6) 0.79969(9) 0.02182(5) 0.01191(14) Uani 1 1 d . . . . .
C15 C -0.25241(7) 0.81588(10) -0.01292(5) 0.01544(16) Uani 1 1 d . . . . .
H15 H -0.2967 0.8214 0.0122 0.019 Uiso 1 1 calc R U . . .
C16 C -0.28534(7) 0.82368(10) -0.08506(5) 0.01662(17) Uani 1 1 d . . . . .
H16 H -0.3519 0.8348 -0.1081 0.020 Uiso 1 1 calc R U . . .
C17 C -0.21951(7) 0.81495(11) -0.12310(5) 0.01788(18) Uani 1 1 d . . . . .
H17 H -0.2422 0.8202 -0.1714 0.021 Uiso 1 1 calc R U . . .
C18 C -0.12006(7) 0.79849(10) -0.08918(5) 0.01596(16) Uani 1 1 d . . . . .
H18 H -0.0762 0.7921 -0.1147 0.019 Uiso 1 1 calc R U . . .
C19 C 0.46498(7) 0.57378(9) 0.13243(5) 0.01501(16) Uani 1 1 d . . . . .
H19 H 0.4689 0.5510 0.1800 0.018 Uiso 1 1 calc R U . . .
C20 C 0.39710(8) 0.48606(10) 0.08352(6) 0.02012(18) Uani 1 1 d . . . . .
H20A H 0.3906 0.5061 0.0362 0.030 Uiso 1 1 calc R U . . .
H20B H 0.3336 0.4878 0.0903 0.030 Uiso 1 1 calc R U . . .
H20C H 0.4245 0.4092 0.0933 0.030 Uiso 1 1 calc R U . . .
C21 C 0.56930(7) 0.56367(11) 0.12691(6) 0.0219(2) Uani 1 1 d . . . . .
H21A H 0.5919 0.4847 0.1361 0.033 Uiso 1 1 calc R U . . .
H21B H 0.6126 0.6147 0.1603 0.033 Uiso 1 1 calc R U . . .
H21C H 0.5687 0.5853 0.0809 0.033 Uiso 1 1 calc R U . . .
C22 C 0.51183(7) 0.81699(10) 0.16772(6) 0.01809(17) Uani 1 1 d . . . . .
H22 H 0.5693 0.7970 0.1534 0.022 Uiso 1 1 calc R U . . .
C23 C 0.53862(9) 0.79302(11) 0.24589(6) 0.0238(2) Uani 1 1 d . . . . .
H23A H 0.5932 0.8411 0.2704 0.036 Uiso 1 1 calc R U . . .
H23B H 0.5561 0.7124 0.2548 0.036 Uiso 1 1 calc R U . . .
H23C H 0.4833 0.8104 0.2615 0.036 Uiso 1 1 calc R U . . .
C24 C 0.48915(9) 0.94615(11) 0.15063(7) 0.0251(2) Uani 1 1 d . . . . .
H24A H 0.4329 0.9686 0.1640 0.038 Uiso 1 1 calc R U . . .
H24B H 0.4756 0.9582 0.1015 0.038 Uiso 1 1 calc R U . . .
H24C H 0.5447 0.9925 0.1756 0.038 Uiso 1 1 calc R U . . .
C25 C -0.11175(7) 0.91133(9) 0.15912(5) 0.01466(15) Uani 1 1 d . . . . .
H25 H -0.0777 0.9000 0.2088 0.018 Uiso 1 1 calc R U . . .
C26 C -0.06347(8) 1.01639(9) 0.13625(5) 0.01736(16) Uani 1 1 d . . . . .
H26A H -0.0944 1.0304 0.0875 0.026 Uiso 1 1 calc R U . . .
H26B H 0.0051 1.0008 0.1446 0.026 Uiso 1 1 calc R U . . .
H26C H -0.0708 1.0839 0.1623 0.026 Uiso 1 1 calc R U . . .
C27 C -0.21897(8) 0.93937(11) 0.15236(6) 0.0230(2) Uani 1 1 d . . . . .
H27A H -0.2216 1.0082 0.1788 0.035 Uiso 1 1 calc R U . . .
H27B H -0.2475 0.8751 0.1698 0.035 Uiso 1 1 calc R U . . .
H27C H -0.2551 0.9524 0.1043 0.035 Uiso 1 1 calc R U . . .
C28 C -0.17177(7) 0.67008(9) 0.13875(5) 0.01466(15) Uani 1 1 d . . . . .
H28 H -0.2371 0.7053 0.1284 0.018 Uiso 1 1 calc R U . . .
C29 C -0.13471(9) 0.64505(11) 0.21695(5) 0.0217(2) Uani 1 1 d . . . . .
H29A H -0.1786 0.5916 0.2288 0.033 Uiso 1 1 calc R U . . .
H29B H -0.1320 0.7165 0.2422 0.033 Uiso 1 1 calc R U . . .
H29C H -0.0702 0.6114 0.2288 0.033 Uiso 1 1 calc R U . . .
C30 C -0.18265(8) 0.55817(10) 0.09594(6) 0.01921(18) Uani 1 1 d . . . . .
H30A H -0.1197 0.5211 0.1055 0.029 Uiso 1 1 calc R U . . .
H30B H -0.2076 0.5767 0.0473 0.029 Uiso 1 1 calc R U . . .
H30C H -0.2274 0.5064 0.1081 0.029 Uiso 1 1 calc R U . . .
C31 C 0.28550(7) 0.85445(10) 0.18778(5) 0.01769(17) Uani 1 1 d . . . . .
C32 C 0.27550(7) 0.61431(10) 0.18202(5) 0.01652(17) Uani 1 1 d . . . . .
C33 C 0.06691(7) 0.58964(10) 0.15402(5) 0.01664(17) Uani 1 1 d . . . . .
C34 C 0.10534(7) 0.80309(10) 0.20631(5) 0.01725(17) Uani 1 1 d . . . . .
H3 H 0.2206(11) 0.9340(15) 0.0468(8) 0.019(4) Uiso 1 1 d . . . . .
H1 H 0.1914(11) 0.5795(15) 0.0193(8) 0.018(4) Uiso 1 1 d . . . . .
H4 H 0.0564(10) 0.9410(14) 0.0498(7) 0.014(3) Uiso 1 1 d . . . . .
H6 H 0.0259(10) 0.5950(14) 0.0096(7) 0.013(3) Uiso 1 1 d . . . . .


_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
Fe1 C32 1.7707(11) . ?
Fe1 C31 1.7747(11) . ?
Fe1 C2 2.0151(9) . ?
Fe1 C3 2.1199(9) . ?
Fe1 C1 2.1849(9) . ?
Fe1 P1 2.2272(3) . ?
Fe1 Fe2 2.7562(2) . ?
Fe2 C34 1.7746(10) . ?
Fe2 C33 1.7767(11) . ?
Fe2 C5 2.0222(9) . ?
Fe2 C6 2.1328(9) . ?
Fe2 C4 2.1944(9) . ?
Fe2 P2 2.2315(3) . ?
P1 C8 1.8177(10) . ?
P1 C22 1.8508(10) . ?
P1 C19 1.8669(10) . ?
P2 C14 1.8184(9) . ?
P2 C28 1.8526(10) . ?
P2 C25 1.8557(10) . ?
O1 C31 1.1563(13) . ?
O2 C32 1.1536(13) . ?
O3 C33 1.1524(13) . ?
O4 C34 1.1565(13) . ?
C1 C2 1.4212(13) . ?
C1 C6 1.4680(12) . ?
C2 C3 1.4246(13) . ?
C2 C7 1.4896(13) . ?
C3 C4 1.4701(12) . ?
C4 C5 1.4251(13) . ?
C5 C6 1.4162(13) . ?
C5 C13 1.4905(12) . ?
C7 C8 1.3952(14) . ?
C7 C12 1.3993(14) . ?
C8 C9 1.4015(14) . ?
C9 C10 1.3902(16) . ?
C10 C11 1.3943(16) . ?
C11 C12 1.3893(14) . ?
C13 C14 1.3951(12) . ?
C13 C18 1.3987(13) . ?
C14 C15 1.4030(13) . ?
C15 C16 1.3890(13) . ?
C16 C17 1.3915(14) . ?
C17 C18 1.3881(13) . ?
C19 C20 1.5293(15) . ?
C19 C21 1.5354(14) . ?
C22 C23 1.5302(16) . ?
C22 C24 1.5333(16) . ?
C25 C26 1.5301(15) . ?
C25 C27 1.5319(14) . ?
C28 C30 1.5287(15) . ?
C28 C29 1.5301(14) . ?

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
C32 Fe1 C31 102.20(5) . . ?
C32 Fe1 C2 132.80(4) . . ?
C31 Fe1 C2 125.00(5) . . ?
C32 Fe1 C3 159.55(4) . . ?
C31 Fe1 C3 88.40(4) . . ?
C2 Fe1 C3 40.20(4) . . ?
C32 Fe1 C1 97.41(4) . . ?
C31 Fe1 C1 152.58(4) . . ?
C2 Fe1 C1 39.29(4) . . ?
C3 Fe1 C1 67.49(3) . . ?
C32 Fe1 P1 92.32(3) . . ?
C31 Fe1 P1 96.23(3) . . ?
C2 Fe1 P1 83.27(3) . . ?
C3 Fe1 P1 103.99(2) . . ?
C1 Fe1 P1 101.97(2) . . ?
C32 Fe1 Fe2 87.03(3) . . ?
C31 Fe1 Fe2 91.61(3) . . ?
C2 Fe1 Fe2 91.37(3) . . ?
C3 Fe1 Fe2 75.10(2) . . ?
C1 Fe1 Fe2 70.33(2) . . ?
P1 Fe1 Fe2 172.085(10) . . ?
C34 Fe2 C33 96.82(5) . . ?
C34 Fe2 C5 141.43(5) . . ?
C33 Fe2 C5 121.73(4) . . ?
C34 Fe2 C6 161.02(4) . . ?
C33 Fe2 C6 86.81(4) . . ?
C5 Fe2 C6 39.74(4) . . ?
C34 Fe2 C4 105.15(4) . . ?
C33 Fe2 C4 152.35(4) . . ?
C5 Fe2 C4 39.24(3) . . ?
C6 Fe2 C4 67.05(3) . . ?
C34 Fe2 P2 90.68(3) . . ?
C33 Fe2 P2 98.19(3) . . ?
C5 Fe2 P2 83.21(3) . . ?
C6 Fe2 P2 107.29(3) . . ?
C4 Fe2 P2 98.12(2) . . ?
C34 Fe2 Fe1 86.28(3) . . ?
C33 Fe2 Fe1 95.21(3) . . ?
C5 Fe2 Fe1 91.00(3) . . ?
C6 Fe2 Fe1 74.83(2) . . ?
C4 Fe2 Fe1 70.14(2) . . ?
P2 Fe2 Fe1 166.522(9) . . ?
C8 P1 C22 104.64(5) . . ?
C8 P1 C19 104.05(5) . . ?
C22 P1 C19 102.85(5) . . ?
C8 P1 Fe1 105.30(3) . . ?
C22 P1 Fe1 122.25(4) . . ?
C19 P1 Fe1 115.90(3) . . ?
C14 P2 C28 103.27(4) . . ?
C14 P2 C25 106.59(4) . . ?
C28 P2 C25 102.37(4) . . ?
C14 P2 Fe2 105.26(3) . . ?
C28 P2 Fe2 121.54(3) . . ?
C25 P2 Fe2 116.33(3) . . ?
C2 C1 C6 118.77(8) . . ?
C2 C1 Fe1 63.89(5) . . ?
C6 C1 Fe1 109.49(6) . . ?
C1 C2 C3 114.39(8) . . ?
C1 C2 C7 123.07(8) . . ?
C3 C2 C7 122.49(8) . . ?
C1 C2 Fe1 76.81(5) . . ?
C3 C2 Fe1 73.86(5) . . ?
C7 C2 Fe1 119.87(6) . . ?
C2 C3 C4 118.93(8) . . ?
C2 C3 Fe1 65.94(5) . . ?
C4 C3 Fe1 105.32(6) . . ?
C5 C4 C3 118.83(8) . . ?
C5 C4 Fe2 63.84(5) . . ?
C3 C4 Fe2 109.09(6) . . ?
C6 C5 C4 114.57(8) . . ?
C6 C5 C13 122.50(8) . . ?
C4 C5 C13 122.88(8) . . ?
C6 C5 Fe2 74.34(5) . . ?
C4 C5 Fe2 76.92(5) . . ?
C13 C5 Fe2 119.56(6) . . ?
C5 C6 C1 119.31(8) . . ?
C5 C6 Fe2 65.91(5) . . ?
C1 C6 Fe2 104.91(6) . . ?
C8 C7 C12 120.09(9) . . ?
C8 C7 C2 119.46(9) . . ?
C12 C7 C2 120.45(8) . . ?
C7 C8 C9 119.76(10) . . ?
C7 C8 P1 111.17(7) . . ?
C9 C8 P1 128.96(8) . . ?
C10 C9 C8 119.72(10) . . ?
C9 C10 C11 120.37(9) . . ?
C12 C11 C10 120.08(10) . . ?
C11 C12 C7 119.80(10) . . ?
C14 C13 C18 120.30(8) . . ?
C14 C13 C5 119.40(8) . . ?
C18 C13 C5 120.28(8) . . ?
C13 C14 C15 119.61(8) . . ?
C13 C14 P2 111.75(6) . . ?
C15 C14 P2 128.52(7) . . ?
C16 C15 C14 119.73(8) . . ?
C15 C16 C17 120.46(8) . . ?
C18 C17 C16 120.21(9) . . ?
C17 C18 C13 119.69(9) . . ?
C20 C19 C21 109.92(9) . . ?
C20 C19 P1 110.20(7) . . ?
C21 C19 P1 115.78(7) . . ?
C23 C22 C24 111.97(10) . . ?
C23 C22 P1 111.01(7) . . ?
C24 C22 P1 111.53(7) . . ?
C26 C25 C27 109.95(9) . . ?
C26 C25 P2 110.60(6) . . ?
C27 C25 P2 115.86(7) . . ?
C30 C28 C29 111.63(9) . . ?
C30 C28 P2 111.62(6) . . ?
C29 C28 P2 110.75(7) . . ?
O1 C31 Fe1 177.64(10) . . ?
O2 C32 Fe1 177.01(9) . . ?
O3 C33 Fe2 177.69(10) . . ?
O4 C34 Fe2 174.92(10) . . ?

_refine_diff_density_max         0.824
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.095

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 981915'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_av12

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H40 Co2 O3 P2, C6 H6'
_chemical_formula_sum            'C39 H46 Co2 O3 P2'
_chemical_formula_weight         742.56

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'
Co Co 0.3494 0.9721 '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                   10.0645(4)
_cell_length_b                   11.1061(5)
_cell_length_c                   32.2620(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.975(2)
_cell_angle_gamma                90.00
_cell_volume                     3604.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9661
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      36.73

_exptl_crystal_description       Prism
_exptl_crystal_colour            'Dark green'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      .
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7585
_exptl_absorpt_correction_T_max  0.8182
_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 KAPPA APEX II'
_diffrn_measurement_method       'ω scans; 12 settings'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91553
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         36.81
_reflns_number_total             18041
_reflns_number_gt                11841
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2.1-0'
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
_computing_data_reduction        'Bruker SAINT-Plus v7.34A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'

_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 matrix'
_refine_ls_weighting_scheme      Sigma
_refine_ls_weighting_details     w=1/s²(Fo²)
_atom_sites_solution_primary     'Direct methods'
_atom_sites_solution_secondary   'Difference Fourier map'
_atom_sites_solution_hydrogens   'Difference Fourier map'
_refine_ls_hydrogen_treatment    Unrestrained
_chemical_absolute_configuration ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18041
_refine_ls_number_parameters     599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0624
_refine_ls_goodness_of_fit_ref   1.517
_refine_ls_restrained_S_all      1.517
_refine_ls_shift/su_max          0.001
_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
Co1 Co 0.395817(15) 0.612401(14) 0.141723(5) 0.02159(4) Uani 1 1 d . . .
Co2 Co 0.389839(16) 0.390593(14) 0.167707(5) 0.02174(4) Uani 1 1 d . . .
P1 P 0.32292(3) 0.65844(3) 0.078753(10) 0.02462(6) Uani 1 1 d . . .
P2 P 0.54997(3) 0.31503(3) 0.207427(9) 0.02216(6) Uani 1 1 d . . .
O31 O 0.61875(11) 0.77701(10) 0.15059(4) 0.0513(3) Uani 1 1 d . . .
O32 O 0.58577(10) 0.44787(8) 0.10660(3) 0.0343(2) Uani 1 1 d . . .
O33 O 0.32513(15) 0.18005(11) 0.11835(5) 0.0739(5) Uani 1 1 d . . .
C1 C 0.14290(12) 0.66221(11) 0.08190(4) 0.0274(2) Uani 1 1 d . . .
C2 C 0.05224(14) 0.70510(13) 0.05117(4) 0.0348(3) Uani 1 1 d . . .
C3 C -0.08167(15) 0.68591(14) 0.05492(5) 0.0396(3) Uani 1 1 d . . .
C4 C -0.12934(14) 0.62379(14) 0.08859(5) 0.0399(3) Uani 1 1 d . . .
C5 C -0.04006(14) 0.58360(13) 0.11967(4) 0.0344(3) Uani 1 1 d . . .
C6 C 0.09546(12) 0.60476(11) 0.11695(4) 0.0265(2) Uani 1 1 d . . .
C7 C 0.19146(12) 0.57115(11) 0.15156(4) 0.0248(2) Uani 1 1 d . . .
C8 C 0.18826(12) 0.44838(11) 0.16811(4) 0.0260(2) Uani 1 1 d . . .
C9 C 0.24808(13) 0.42155(11) 0.20746(4) 0.0268(2) Uani 1 1 d . . .
C10 C 0.35301(12) 0.50047(11) 0.22046(3) 0.0244(2) Uani 1 1 d . . .
C11 C 0.34999(13) 0.62580(11) 0.20532(4) 0.0257(2) Uani 1 1 d . . .
C12 C 0.24827(12) 0.66469(11) 0.17676(4) 0.0257(2) Uani 1 1 d . . .
C13 C 0.43146(12) 0.46999(11) 0.25922(4) 0.0257(2) Uani 1 1 d . . .
C14 C 0.41552(14) 0.53445(13) 0.29598(4) 0.0319(3) Uani 1 1 d . . .
C15 C 0.47924(15) 0.49565(14) 0.33256(4) 0.0374(3) Uani 1 1 d . . .
C16 C 0.55728(15) 0.39388(15) 0.33287(4) 0.0370(3) Uani 1 1 d . . .
C17 C 0.57782(14) 0.33134(13) 0.29645(4) 0.0320(3) Uani 1 1 d . . .
C18 C 0.51656(12) 0.37022(11) 0.25920(4) 0.0259(2) Uani 1 1 d . . .
C19 C 0.36755(16) 0.80367(13) 0.05498(5) 0.0405(3) Uani 1 1 d . . .
C20 C 0.3352(2) 0.90790(15) 0.08340(7) 0.0563(5) Uani 1 1 d . . .
C21 C 0.5129(2) 0.8052(2) 0.04325(7) 0.0581(5) Uani 1 1 d . . .
C22 C 0.34931(15) 0.54623(13) 0.03707(4) 0.0346(3) Uani 1 1 d . . .
C23 C 0.3107(2) 0.58638(18) -0.00709(5) 0.0483(4) Uani 1 1 d . . .
C24 C 0.2767(2) 0.42948(14) 0.04679(5) 0.0456(4) Uani 1 1 d . . .
C25 C 0.72257(13) 0.36852(11) 0.19940(4) 0.0281(3) Uani 1 1 d . . .
C26 C 0.72716(16) 0.50383(13) 0.20770(5) 0.0379(3) Uani 1 1 d . . .
C27 C 0.83374(15) 0.30488(16) 0.22461(6) 0.0431(4) Uani 1 1 d . . .
C28 C 0.57004(13) 0.15145(12) 0.21284(4) 0.0289(3) Uani 1 1 d . . .
C29 C 0.62345(17) 0.09453(14) 0.17371(6) 0.0410(3) Uani 1 1 d . . .
C30 C 0.44193(18) 0.09114(15) 0.22546(6) 0.0448(4) Uani 1 1 d . . .
C31 C 0.53025(13) 0.71078(11) 0.14671(4) 0.0307(3) Uani 1 1 d . . .
C32 C 0.49782(12) 0.47231(10) 0.12860(4) 0.0248(2) Uani 1 1 d . . .
C33 C 0.35259(15) 0.26434(12) 0.13761(5) 0.0369(3) Uani 1 1 d . . .
H2 H 0.0820(15) 0.7433(14) 0.0266(5) 0.038(4) Uiso 1 1 d . . .
H3 H -0.1374(17) 0.7186(16) 0.0322(5) 0.054(5) Uiso 1 1 d . . .
H4 H -0.2277(17) 0.6074(15) 0.0908(5) 0.049(5) Uiso 1 1 d . . .
H5 H -0.0731(16) 0.5419(13) 0.1427(5) 0.038(4) Uiso 1 1 d . . .
H8 H 0.1245(13) 0.3954(12) 0.1557(4) 0.023(3) Uiso 1 1 d . . .
H9 H 0.2215(15) 0.3524(13) 0.2234(5) 0.036(4) Uiso 1 1 d . . .
H11 H 0.3997(13) 0.6833(12) 0.2197(4) 0.025(3) Uiso 1 1 d . . .
H12 H 0.2213(15) 0.7498(14) 0.1727(5) 0.040(4) Uiso 1 1 d . . .
H14 H 0.3573(15) 0.6040(13) 0.2958(5) 0.033(4) Uiso 1 1 d . . .
H15 H 0.4659(16) 0.5442(14) 0.3577(5) 0.042(4) Uiso 1 1 d . . .
H16 H 0.6029(17) 0.3682(16) 0.3551(6) 0.055(5) Uiso 1 1 d . . .
H17 H 0.6372(15) 0.2650(13) 0.2968(5) 0.035(4) Uiso 1 1 d . . .
H19 H 0.3114(16) 0.8088(15) 0.0301(5) 0.045(5) Uiso 1 1 d . . .
H20A H 0.402(2) 0.9033(18) 0.1092(7) 0.073(6) Uiso 1 1 d . . .
H20B H 0.2484(18) 0.9065(15) 0.0919(5) 0.044(5) Uiso 1 1 d . . .
H20C H 0.357(2) 0.985(2) 0.0683(7) 0.084(7) Uiso 1 1 d . . .
H21A H 0.535(2) 0.875(2) 0.0302(7) 0.085(7) Uiso 1 1 d . . .
H21B H 0.539(3) 0.742(2) 0.0269(9) 0.111(10) Uiso 1 1 d . . .
H21C H 0.577(2) 0.7983(18) 0.0693(7) 0.075(6) Uiso 1 1 d . . .
H22 H 0.4492(16) 0.5329(13) 0.0398(5) 0.035(4) Uiso 1 1 d . . .
H23A H 0.331(2) 0.5162(18) -0.0265(6) 0.071(6) Uiso 1 1 d . . .
H23B H 0.3595(17) 0.6580(15) -0.0161(5) 0.047(5) Uiso 1 1 d . . .
H23C H 0.2163(17) 0.6069(15) -0.0106(5) 0.047(5) Uiso 1 1 d . . .
H24A H 0.180(2) 0.4435(18) 0.0415(6) 0.072(6) Uiso 1 1 d . . .
H24B H 0.2862(17) 0.4042(16) 0.0770(6) 0.054(5) Uiso 1 1 d . . .
H24C H 0.3145(17) 0.3629(16) 0.0293(6) 0.056(5) Uiso 1 1 d . . .
H25 H 0.7302(14) 0.3585(12) 0.1719(5) 0.030(4) Uiso 1 1 d . . .
H26A H 0.7118(15) 0.5229(14) 0.2377(5) 0.040(4) Uiso 1 1 d . . .
H26B H 0.6560(18) 0.5476(15) 0.1911(6) 0.053(5) Uiso 1 1 d . . .
H26C H 0.8215(18) 0.5355(15) 0.2023(5) 0.050(5) Uiso 1 1 d . . .
H27A H 0.9161(17) 0.3418(15) 0.2172(5) 0.051(5) Uiso 1 1 d . . .
H27B H 0.8350(17) 0.2191(17) 0.2184(6) 0.056(5) Uiso 1 1 d . . .
H27C H 0.8194(19) 0.3167(17) 0.2561(6) 0.067(6) Uiso 1 1 d . . .
H28 H 0.6354(15) 0.1397(14) 0.2344(5) 0.039(4) Uiso 1 1 d . . .
H29A H 0.640(2) 0.014(2) 0.1785(7) 0.079(7) Uiso 1 1 d . . .
H29B H 0.7052(19) 0.1325(17) 0.1650(6) 0.062(6) Uiso 1 1 d . . .
H29C H 0.5625(18) 0.1028(16) 0.1503(6) 0.054(5) Uiso 1 1 d . . .
H30A H 0.3700(17) 0.0973(15) 0.2017(6) 0.048(5) Uiso 1 1 d . . .
H30B H 0.4071(19) 0.1258(17) 0.2501(6) 0.062(6) Uiso 1 1 d . . .
H30C H 0.455(2) 0.0082(19) 0.2314(6) 0.073(6) Uiso 1 1 d . . .
C41 C 0.8204(4) 0.2281(3) 0.08206(7) 0.0998(13) Uani 1 1 d . . .
C42 C 0.9553(4) 0.2470(2) 0.07631(7) 0.0789(8) Uani 1 1 d . . .
C43 C 1.0296(2) 0.1588(3) 0.06106(7) 0.0717(6) Uani 1 1 d . . .
C44 C 0.9778(3) 0.0541(2) 0.05102(7) 0.0720(7) Uani 1 1 d . . .
C45 C 0.8507(3) 0.0298(2) 0.05531(8) 0.0814(7) Uani 1 1 d . . .
C46 C 0.7688(3) 0.1151(4) 0.07079(8) 0.0939(10) Uani 1 1 d . . .
H41 H 0.774(3) 0.275(3) 0.0904(9) 0.121(11) Uiso 1 1 d . . .
H42 H 0.995(3) 0.322(3) 0.0807(8) 0.115(10) Uiso 1 1 d . . .
H43 H 1.127(3) 0.180(3) 0.0568(9) 0.130(11) Uiso 1 1 d . . .
H44 H 1.037(3) -0.016(2) 0.0400(8) 0.110(9) Uiso 1 1 d . . .
H45 H 0.801(3) -0.049(3) 0.0465(11) 0.178(15) Uiso 1 1 d . . .
H46 H 0.695(2) 0.0876(19) 0.0718(7) 0.066(7) Uiso 1 1 d . . .


_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
Co1 C31 1.7422(13) . yes
Co1 C32 1.9194(12) . yes
Co1 C12 1.9839(12) . yes
Co1 C11 2.1237(12) . yes
Co1 C7 2.1415(12) . yes
Co1 P1 2.1964(4) . yes
Co1 Co2 2.6035(2) . yes
Co2 C33 1.7391(13) . yes
Co2 C32 1.9212(12) . yes
Co2 C9 1.9810(12) . yes
Co2 C8 2.1284(12) . yes
Co2 C10 2.1371(11) . yes
Co2 P2 2.1912(4) . yes
P1 C1 1.8186(13) . ?
P1 C19 1.8480(15) . ?
P1 C22 1.8592(14) . ?
P2 C18 1.8213(12) . ?
P2 C28 1.8356(13) . ?
P2 C25 1.8624(13) . ?
O31 C31 1.1586(16) . ?
O32 C32 1.1850(15) . ?
O33 C33 1.1519(17) . ?
C1 C6 1.3968(18) . ?
C1 C2 1.4071(18) . ?
C2 C3 1.374(2) . ?
C2 H2 0.957(16) . ?
C3 C4 1.387(2) . ?
C3 H3 0.977(17) . ?
C4 C5 1.396(2) . ?
C4 H4 1.011(17) . ?
C5 C6 1.3898(19) . ?
C5 H5 0.945(16) . ?
C6 C7 1.4984(17) . ?
C7 C12 1.4267(17) . ?
C7 C8 1.4651(18) . ?
C8 C9 1.4178(17) . ?
C8 H8 0.949(13) . ?
C9 C10 1.4245(17) . ?
C9 H9 0.968(15) . ?
C10 C11 1.4751(17) . ?
C10 C13 1.4945(17) . ?
C11 C12 1.4208(17) . ?
C11 H11 0.925(13) . ?
C12 H12 0.991(15) . ?
C13 C14 1.3992(17) . ?
C13 C18 1.4006(17) . ?
C14 C15 1.3920(19) . ?
C14 H14 0.969(15) . ?
C15 C16 1.376(2) . ?
C15 H15 0.986(16) . ?
C16 C17 1.387(2) . ?
C16 H16 0.885(17) . ?
C17 C18 1.3998(17) . ?
C17 H17 0.948(15) . ?
C19 C20 1.519(3) . ?
C19 C21 1.524(3) . ?
C19 H19 0.969(16) . ?
C20 H20A 1.05(2) . ?
C20 H20B 0.924(17) . ?
C20 H20C 1.01(2) . ?
C21 H21A 0.91(2) . ?
C21 H21B 0.92(3) . ?
C21 H21C 1.04(2) . ?
C22 C24 1.526(2) . ?
C22 C23 1.530(2) . ?
C22 H22 1.017(15) . ?
C23 H23A 1.02(2) . ?
C23 H23B 0.984(17) . ?
C23 H23C 0.980(17) . ?
C24 H24A 0.99(2) . ?
C24 H24B 1.016(18) . ?
C24 H24C 1.011(19) . ?
C25 C26 1.5268(19) . ?
C25 C27 1.533(2) . ?
C25 H25 0.901(15) . ?
C26 H26A 1.008(16) . ?
C26 H26B 1.004(17) . ?
C26 H26C 1.033(18) . ?
C27 H27A 0.962(18) . ?
C27 H27B 0.974(18) . ?
C27 H27C 1.04(2) . ?
C28 C30 1.521(2) . ?
C28 C29 1.526(2) . ?
C28 H28 0.951(15) . ?
C29 H29A 0.92(2) . ?
C29 H29B 0.97(2) . ?
C29 H29C 0.961(18) . ?
C30 H30A 1.039(17) . ?
C30 H30B 0.96(2) . ?
C30 H30C 0.95(2) . ?
C41 C42 1.392(4) . ?
C41 C46 1.401(5) . ?
C41 H41 0.75(3) . ?
C42 C43 1.337(4) . ?
C42 H42 0.94(3) . ?
C43 C44 1.310(3) . ?
C43 H43 1.02(3) . ?
C44 C45 1.319(4) . ?
C44 H44 1.05(3) . ?
C45 C46 1.362(4) . ?
C45 H45 1.05(4) . ?
C46 H46 0.81(2) . ?

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
C31 Co1 C32 96.27(6) . . yes
C31 Co1 C12 110.97(6) . . yes
C32 Co1 C12 141.22(5) . . yes
C31 Co1 C11 93.47(6) . . yes
C32 Co1 C11 113.93(5) . . yes
C12 Co1 C11 40.29(5) . . yes
C31 Co1 C7 150.14(5) . . yes
C32 Co1 C7 112.52(5) . . yes
C12 Co1 C7 40.24(5) . . yes
C11 Co1 C7 68.30(5) . . yes
C31 Co1 P1 99.97(5) . . yes
C32 Co1 P1 98.56(4) . . yes
C12 Co1 P1 103.07(4) . . yes
C11 Co1 P1 143.19(4) . . yes
C7 Co1 P1 83.97(3) . . yes
C31 Co1 Co2 126.17(4) . . yes
C32 Co1 Co2 47.35(4) . . yes
C12 Co1 Co2 93.87(4) . . yes
C11 Co1 Co2 75.35(3) . . yes
C7 Co1 Co2 73.55(3) . . yes
P1 Co1 Co2 120.489(11) . . yes
C33 Co2 C32 97.47(6) . . yes
C33 Co2 C9 110.80(7) . . yes
C32 Co2 C9 141.21(5) . . yes
C33 Co2 C8 93.40(6) . . yes
C32 Co2 C8 114.99(5) . . yes
C9 Co2 C8 40.16(5) . . yes
C33 Co2 C10 149.90(6) . . yes
C32 Co2 C10 111.77(5) . . yes
C9 Co2 C10 40.25(5) . . yes
C8 Co2 C10 68.37(5) . . yes
C33 Co2 P2 99.08(5) . . yes
C32 Co2 P2 98.26(4) . . yes
C9 Co2 P2 102.68(4) . . yes
C8 Co2 P2 142.56(4) . . yes
C10 Co2 P2 84.10(3) . . yes
C33 Co2 Co1 126.16(5) . . yes
C32 Co2 Co1 47.29(3) . . yes
C9 Co2 Co1 93.98(4) . . yes
C8 Co2 Co1 75.48(3) . . yes
C10 Co2 Co1 73.90(3) . . yes
P2 Co2 Co1 121.734(11) . . yes
C1 P1 C19 105.06(7) . . ?
C1 P1 C22 102.90(6) . . ?
C19 P1 C22 104.01(7) . . ?
C1 P1 Co1 104.80(4) . . ?
C19 P1 Co1 120.58(5) . . ?
C22 P1 Co1 117.48(5) . . ?
C18 P2 C28 105.61(6) . . ?
C18 P2 C25 102.87(6) . . ?
C28 P2 C25 103.23(6) . . ?
C18 P2 Co2 104.60(4) . . ?
C28 P2 Co2 120.73(5) . . ?
C25 P2 Co2 117.86(4) . . ?
C6 C1 C2 119.58(12) . . ?
C6 C1 P1 113.80(9) . . ?
C2 C1 P1 126.27(11) . . ?
C3 C2 C1 119.98(14) . . ?
C3 C2 H2 118.6(9) . . ?
C1 C2 H2 121.3(9) . . ?
C2 C3 C4 120.87(13) . . ?
C2 C3 H3 114.6(11) . . ?
C4 C3 H3 124.6(11) . . ?
C3 C4 C5 119.36(14) . . ?
C3 C4 H4 120.7(9) . . ?
C5 C4 H4 120.0(9) . . ?
C6 C5 C4 120.60(14) . . ?
C6 C5 H5 120.4(10) . . ?
C4 C5 H5 119.0(10) . . ?
C5 C6 C1 119.48(12) . . ?
C5 C6 C7 121.31(12) . . ?
C1 C6 C7 119.18(11) . . ?
C12 C7 C8 118.90(11) . . ?
C12 C7 C6 118.60(11) . . ?
C8 C7 C6 118.80(11) . . ?
C12 C7 Co1 63.93(7) . . ?
C8 C7 Co1 106.64(8) . . ?
C6 C7 Co1 115.74(9) . . ?
C9 C8 C7 120.53(11) . . ?
C9 C8 Co2 64.32(7) . . ?
C7 C8 Co2 104.21(8) . . ?
C9 C8 H8 120.5(8) . . ?
C7 C8 H8 116.5(8) . . ?
Co2 C8 H8 116.2(8) . . ?
C8 C9 C10 114.97(11) . . ?
C8 C9 Co2 75.52(7) . . ?
C10 C9 Co2 75.78(7) . . ?
C8 C9 H9 121.8(9) . . ?
C10 C9 H9 123.2(9) . . ?
Co2 C9 H9 115.2(9) . . ?
C9 C10 C11 118.45(11) . . ?
C9 C10 C13 118.17(11) . . ?
C11 C10 C13 119.68(11) . . ?
C9 C10 Co2 63.97(6) . . ?
C11 C10 Co2 106.09(8) . . ?
C13 C10 Co2 115.84(8) . . ?
C12 C11 C10 120.52(11) . . ?
C12 C11 Co1 64.55(7) . . ?
C10 C11 Co1 104.55(7) . . ?
C12 C11 H11 118.7(8) . . ?
C10 C11 H11 118.7(8) . . ?
Co1 C11 H11 113.6(9) . . ?
C11 C12 C7 114.45(11) . . ?
C11 C12 Co1 75.15(7) . . ?
C7 C12 Co1 75.83(7) . . ?
C11 C12 H12 124.4(9) . . ?
C7 C12 H12 121.1(9) . . ?
Co1 C12 H12 114.2(9) . . ?
C14 C13 C18 119.56(11) . . ?
C14 C13 C10 121.37(11) . . ?
C18 C13 C10 118.96(10) . . ?
C15 C14 C13 119.82(13) . . ?
C15 C14 H14 120.9(9) . . ?
C13 C14 H14 119.2(9) . . ?
C16 C15 C14 120.43(13) . . ?
C16 C15 H15 122.5(9) . . ?
C14 C15 H15 117.1(9) . . ?
C15 C16 C17 120.46(13) . . ?
C15 C16 H16 123.4(12) . . ?
C17 C16 H16 115.9(12) . . ?
C16 C17 C18 119.93(13) . . ?
C16 C17 H17 119.5(9) . . ?
C18 C17 H17 120.5(9) . . ?
C17 C18 C13 119.66(11) . . ?
C17 C18 P2 126.42(10) . . ?
C13 C18 P2 113.52(9) . . ?
C20 C19 C21 111.66(16) . . ?
C20 C19 P1 110.76(13) . . ?
C21 C19 P1 111.24(12) . . ?
C20 C19 H19 109.0(10) . . ?
C21 C19 H19 109.3(10) . . ?
P1 C19 H19 104.6(10) . . ?
C19 C20 H20A 107.2(11) . . ?
C19 C20 H20B 113.0(11) . . ?
H20A C20 H20B 110.3(16) . . ?
C19 C20 H20C 107.4(13) . . ?
H20A C20 H20C 106.1(16) . . ?
H20B C20 H20C 112.4(16) . . ?
C19 C21 H21A 112.1(15) . . ?
C19 C21 H21B 115.4(17) . . ?
H21A C21 H21B 108(2) . . ?
C19 C21 H21C 111.6(12) . . ?
H21A C21 H21C 106.4(17) . . ?
H21B C21 H21C 103(2) . . ?
C24 C22 C23 109.32(13) . . ?
C24 C22 P1 109.85(10) . . ?
C23 C22 P1 116.11(11) . . ?
C24 C22 H22 109.7(8) . . ?
C23 C22 H22 110.0(9) . . ?
P1 C22 H22 101.6(8) . . ?
C22 C23 H23A 107.2(11) . . ?
C22 C23 H23B 113.4(10) . . ?
H23A C23 H23B 108.8(15) . . ?
C22 C23 H23C 113.0(10) . . ?
H23A C23 H23C 108.7(14) . . ?
H23B C23 H23C 105.6(14) . . ?
C22 C24 H24A 107.7(12) . . ?
C22 C24 H24B 113.7(10) . . ?
H24A C24 H24B 105.6(15) . . ?
C22 C24 H24C 108.3(10) . . ?
H24A C24 H24C 113.8(15) . . ?
H24B C24 H24C 107.9(13) . . ?
C26 C25 C27 110.10(12) . . ?
C26 C25 P2 108.20(10) . . ?
C27 C25 P2 116.51(10) . . ?
C26 C25 H25 107.0(9) . . ?
C27 C25 H25 112.4(9) . . ?
P2 C25 H25 102.1(9) . . ?
C25 C26 H26A 111.7(9) . . ?
C25 C26 H26B 111.5(10) . . ?
H26A C26 H26B 106.2(14) . . ?
C25 C26 H26C 109.1(9) . . ?
H26A C26 H26C 105.2(13) . . ?
H26B C26 H26C 112.9(14) . . ?
C25 C27 H27A 106.9(10) . . ?
C25 C27 H27B 110.9(10) . . ?
H27A C27 H27B 110.4(15) . . ?
C25 C27 H27C 109.7(10) . . ?
H27A C27 H27C 109.8(14) . . ?
H27B C27 H27C 109.2(15) . . ?
C30 C28 C29 111.40(13) . . ?
C30 C28 P2 111.71(10) . . ?
C29 C28 P2 111.85(10) . . ?
C30 C28 H28 108.4(10) . . ?
C29 C28 H28 107.1(10) . . ?
P2 C28 H28 106.1(9) . . ?
C28 C29 H29A 109.4(14) . . ?
C28 C29 H29B 112.5(11) . . ?
H29A C29 H29B 108.2(17) . . ?
C28 C29 H29C 112.1(11) . . ?
H29A C29 H29C 109.5(16) . . ?
H29B C29 H29C 104.9(15) . . ?
C28 C30 H30A 110.4(10) . . ?
C28 C30 H30B 112.4(11) . . ?
H30A C30 H30B 108.7(15) . . ?
C28 C30 H30C 111.9(13) . . ?
H30A C30 H30C 107.4(15) . . ?
H30B C30 H30C 105.8(16) . . ?
O31 C31 Co1 178.90(14) . . ?
O32 C32 Co1 137.23(10) . . ?
O32 C32 Co2 137.41(10) . . ?
Co1 C32 Co2 85.36(5) . . ?
O33 C33 Co2 178.16(17) . . ?
C42 C41 C46 117.1(2) . . ?
C42 C41 H41 124(2) . . ?
C46 C41 H41 118(2) . . ?
C43 C42 C41 119.9(2) . . ?
C43 C42 H42 117.8(18) . . ?
C41 C42 H42 122.0(17) . . ?
C44 C43 C42 121.2(3) . . ?
C44 C43 H43 123.2(17) . . ?
C42 C43 H43 115.5(17) . . ?
C43 C44 C45 122.3(2) . . ?
C43 C44 H44 121.1(14) . . ?
C45 C44 H44 116.5(14) . . ?
C44 C45 C46 119.8(3) . . ?
C44 C45 H45 127(2) . . ?
C46 C45 H45 113(2) . . ?
C45 C46 C41 119.6(3) . . ?
C45 C46 H46 108.8(17) . . ?
C41 C46 H46 131.5(17) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        36.81
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.067


_database_code_depnum_ccdc_archive 'CCDC 737475'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_kth08

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 F6 Fe2 O4.50 P3'
_chemical_formula_sum            'C36 H44 F6 Fe2 O4.50 P3'
_chemical_formula_weight         867.32

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.8633(4)
_cell_length_b                   15.6066(7)
_cell_length_c                   27.1663(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.310(2)
_cell_angle_gamma                90
_cell_volume                     3718.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9576
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      30.55

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            128479
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.000
_diffrn_reflns_theta_max         30.598
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11437
_reflns_number_gt                10171
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11437
_refine_ls_number_parameters     652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.602
_refine_ls_restrained_S_all      1.602
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.004

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.76255(2) 0.99960(2) 0.10844(2) 0.01033(4) Uani 1 1 d . . . A 2
Fe2 Fe 0.65678(2) 0.84393(2) 0.11841(2) 0.00990(4) Uani 1 1 d . . . A 2
P1 P 0.85468(3) 1.12578(2) 0.14096(2) 0.01042(6) Uani 1 1 d . . . A 2
P2 P 0.57444(3) 0.71434(2) 0.08921(2) 0.00970(6) Uani 1 1 d . . . A 2
O1 O 0.45962(11) 1.08139(7) 0.09444(4) 0.0286(2) Uani 1 1 d . . . A 2
O2 O 0.82384(12) 1.01984(7) 0.00481(4) 0.0286(2) Uani 1 1 d . . . A 2
O3 O 0.39319(12) 0.88496(7) 0.16774(5) 0.0361(3) Uani 1 1 d . . . A 2
O4 O 0.51114(12) 0.90828(6) 0.02226(4) 0.0267(2) Uani 1 1 d . . . A 2
C1 C 0.80513(12) 0.91012(7) 0.18374(4) 0.0121(2) Uani 1 1 d . . . A 2
H1 H 0.7603(17) 0.9361(9) 0.2089(6) 0.015(4) Uiso 1 1 d . . . B 2
C2 C 0.92868(12) 0.95258(7) 0.16280(4) 0.01106(19) Uani 1 1 d . . . A 2
C3 C 0.95939(12) 0.91559(7) 0.11848(4) 0.01150(19) Uani 1 1 d . . . A 2
H3 H 1.0460(15) 0.9338(9) 0.1031(5) 0.009(3) Uiso 1 1 d . . . C 2
C4 C 0.89034(12) 0.83142(7) 0.10510(4) 0.01155(19) Uani 1 1 d . . . A 2
H4 H 0.9104(16) 0.8054(9) 0.0752(6) 0.013(3) Uiso 1 1 d . . . D 2
C5 C 0.85267(12) 0.77609(7) 0.14360(4) 0.01093(19) Uani 1 1 d . . . A 2
C6 C 0.79997(12) 0.81770(7) 0.18381(4) 0.0122(2) Uani 1 1 d . . . A 2
H6 H 0.7662(17) 0.7863(10) 0.2102(6) 0.018(4) Uiso 1 1 d . . . E 2
C7 C 1.04026(12) 1.01218(7) 0.19150(4) 0.01115(19) Uani 1 1 d . . . A 2
C8 C 1.02694(12) 1.09941(7) 0.18197(4) 0.01181(19) Uani 1 1 d . . . A 2
C9 C 1.14095(13) 1.15597(7) 0.20303(5) 0.0151(2) Uani 1 1 d . . . A 2
H9 H 1.1314(19) 1.2143(11) 0.1965(6) 0.025(4) Uiso 1 1 d . . . F 2
C10 C 1.26537(13) 1.12378(8) 0.23421(5) 0.0159(2) Uani 1 1 d . . . A 2
H10 H 1.3395(17) 1.1618(9) 0.2479(6) 0.015(4) Uiso 1 1 d . . . G 2
C11 C 1.27618(13) 1.03671(8) 0.24535(5) 0.0159(2) Uani 1 1 d . . . A 2
H11 H 1.3557(19) 1.0175(10) 0.2668(6) 0.020(4) Uiso 1 1 d . . . H 2
C12 C 1.16349(13) 0.98067(8) 0.22429(4) 0.0145(2) Uani 1 1 d . . . A 2
H12 H 1.1721(18) 0.9222(11) 0.2314(6) 0.022(4) Uiso 1 1 d . . . I 2
C13 C 0.85154(12) 0.68089(7) 0.14046(4) 0.01164(19) Uani 1 1 d . . . A 2
C14 C 0.72105(12) 0.64030(7) 0.11631(4) 0.0118(2) Uani 1 1 d . . . A 2
C15 C 0.71181(14) 0.55066(7) 0.11679(5) 0.0167(2) Uani 1 1 d . . . A 2
H15 H 0.6222(19) 0.5254(11) 0.1024(6) 0.024(4) Uiso 1 1 d . . . J 2
C16 C 0.83436(15) 0.50356(8) 0.13997(5) 0.0190(2) Uani 1 1 d . . . A 2
H16 H 0.829(2) 0.4469(12) 0.1391(7) 0.033(5) Uiso 1 1 d . . . K 2
C17 C 0.96588(14) 0.54392(8) 0.16281(5) 0.0177(2) Uani 1 1 d . . . A 2
H17 H 1.044(2) 0.5096(10) 0.1793(6) 0.024(4) Uiso 1 1 d . . . L 2
C18 C 0.97402(13) 0.63279(8) 0.16352(5) 0.0149(2) Uani 1 1 d . . . A 2
H18 H 1.0615(18) 0.6615(10) 0.1792(6) 0.017(4) Uiso 1 1 d . . . M 2
C19 C 0.67642(15) 1.11640(8) 0.21716(5) 0.0189(2) Uani 1 1 d . . . A 2
H19A H 0.761(2) 1.0900(11) 0.2397(6) 0.028(4) Uiso 1 1 d . . . N 2
H19B H 0.6236(17) 1.0704(10) 0.1994(6) 0.018(4) Uiso 1 1 d . . . O 2
H19C H 0.613(2) 1.1438(11) 0.2384(7) 0.030(4) Uiso 1 1 d . . . P 2
C20 C 0.73043(13) 1.17989(7) 0.18087(4) 0.0146(2) Uani 1 1 d . . . A 2
H20 H 0.6523(19) 1.1996(11) 0.1594(6) 0.026(4) Uiso 1 1 d . . . Q 2
C21 C 0.80413(16) 1.25758(8) 0.20918(5) 0.0219(2) Uani 1 1 d . . . A 2
H21A H 0.736(2) 1.2857(11) 0.2276(7) 0.029(4) Uiso 1 1 d . . . R 2
H21B H 0.836(2) 1.2968(12) 0.1867(7) 0.031(5) Uiso 1 1 d . . . S 2
H21C H 0.895(2) 1.2411(11) 0.2327(7) 0.029(4) Uiso 1 1 d . . . T 2
C22 C 1.03648(17) 1.18578(10) 0.07213(6) 0.0265(3) Uani 1 1 d . . . A 2
H22A H 1.018(3) 1.1396(14) 0.0519(9) 0.050(6) Uiso 1 1 d . . . U 2
H22B H 1.128(2) 1.1713(12) 0.0918(7) 0.037(5) Uiso 1 1 d . . . V 2
H22C H 1.059(2) 1.2327(12) 0.0544(7) 0.033(5) Uiso 1 1 d . . . W 2
C23 C 0.90740(14) 1.21197(8) 0.10058(5) 0.0175(2) Uani 1 1 d . . . A 2
H23 H 0.9433(17) 1.2595(10) 0.1239(6) 0.020(4) Uiso 1 1 d . . . X 2
C24 C 0.76670(16) 1.24252(9) 0.06577(6) 0.0260(3) Uani 1 1 d . . . A 2
H24A H 0.7967(19) 1.2878(11) 0.0460(6) 0.028(4) Uiso 1 1 d . . . Y 2
H24B H 0.689(2) 1.2640(11) 0.0840(6) 0.026(4) Uiso 1 1 d . . . Z 2
H24C H 0.730(2) 1.1958(12) 0.0422(7) 0.030(4) Uiso 1 1 d . . . A 2
C25 C 0.70131(15) 0.72543(10) 0.00026(5) 0.0218(3) Uani 1 1 d . . . A 2
H25A H 0.787(2) 0.6894(11) 0.0147(7) 0.029(4) Uiso 1 1 d . . . B 2
H25B H 0.7279(18) 0.7878(11) 0.0069(6) 0.022(4) Uiso 1 1 d . . . C 2
H25C H 0.688(2) 0.7161(13) -0.0344(8) 0.041(5) Uiso 1 1 d . . . D 2
C26 C 0.55571(13) 0.70047(7) 0.02089(4) 0.0142(2) Uani 1 1 d . . . A 2
H26 H 0.4770(17) 0.7383(10) 0.0085(6) 0.016(4) Uiso 1 1 d . . . E 2
C27 C 0.50605(17) 0.61063(9) 0.00290(5) 0.0222(3) Uani 1 1 d . . . A 2
H27A H 0.4941(19) 0.6063(10) -0.0351(6) 0.024(4) Uiso 1 1 d . . . F 2
H27B H 0.405(2) 0.5929(11) 0.0131(6) 0.028(4) Uiso 1 1 d . . . G 2
H27C H 0.584(2) 0.5696(12) 0.0153(7) 0.032(5) Uiso 1 1 d . . . H 2
C28 C 0.40057(14) 0.65927(9) 0.16101(5) 0.0195(2) Uani 1 1 d . . . A 2
H28A H 0.4002(18) 0.7121(11) 0.1778(6) 0.022(4) Uiso 1 1 d . . . I 2
H28B H 0.495(2) 0.6307(11) 0.1746(7) 0.030(4) Uiso 1 1 d . . . J 2
H28C H 0.314(2) 0.6296(11) 0.1671(6) 0.026(4) Uiso 1 1 d . . . K 2
C29 C 0.39460(12) 0.67043(8) 0.10498(4) 0.0138(2) Uani 1 1 d . . . A 2
H29 H 0.3868(17) 0.6136(10) 0.0900(6) 0.014(4) Uiso 1 1 d . . . L 2
C30 C 0.25680(13) 0.72332(9) 0.08193(5) 0.0189(2) Uani 1 1 d . . . A 2
H30A H 0.1662(19) 0.7014(11) 0.0911(6) 0.024(4) Uiso 1 1 d . . . M 2
H30B H 0.244(2) 0.7229(12) 0.0454(7) 0.034(5) Uiso 1 1 d . . . N 2
H30C H 0.259(2) 0.7781(13) 0.0934(7) 0.037(5) Uiso 1 1 d . . . O 2
C31 C 0.57619(14) 1.04895(8) 0.10028(5) 0.0173(2) Uani 1 1 d . . . A 2
C32 C 0.80226(14) 1.01400(8) 0.04496(5) 0.0172(2) Uani 1 1 d . . . A 2
C33 C 0.49395(14) 0.86607(8) 0.14810(5) 0.0197(2) Uani 1 1 d . . . A 2
C34 C 0.57721(14) 0.89020(7) 0.06066(5) 0.0173(2) Uani 1 1 d . . . A 2
P3 P 0.36212(4) 0.37825(2) 0.16873(2) 0.01800(7) Uani 1 1 d . . . P 2
F1 F 0.39452(11) 0.31708(6) 0.21617(3) 0.0344(2) Uani 1 1 d . . . P 2
F2 F 0.37374(13) 0.29753(7) 0.13381(4) 0.0464(3) Uani 1 1 d . . . P 2
F3 F 0.54056(10) 0.39489(6) 0.17130(4) 0.0348(2) Uani 1 1 d . . . P 2
F4 F 0.33102(13) 0.44030(7) 0.12160(4) 0.0495(3) Uani 1 1 d . . . P 2
F5 F 0.34975(12) 0.45853(6) 0.20435(4) 0.0393(2) Uani 1 1 d . . . P 2
F6 F 0.18299(10) 0.36233(6) 0.16631(5) 0.0483(3) Uani 1 1 d . . . P 2
O50A O -0.0583(4) 0.40237(18) -0.00233(10) 0.0433(12) Uani 0.455(5) 1 d . . P Q
-1
O50B O -0.135(5) 0.452(3) 0.0046(16) 0.068(14) Uiso 0.045(5) 1 d . . P . .
C51 C 0.0287(4) 0.5411(2) -0.01795(13) 0.0294(6) Uani 0.5 1 d . . P Q -1
C52 C 0.0188(5) 0.4316(2) 0.04248(13) 0.0366(7) Uani 0.5 1 d . . P Q -1
H52A H 0.0978 0.3926 0.0580 0.044 Uiso 0.455 1 d . U P Q -1
H52B H -0.0582 0.4360 0.0644 0.044 Uiso 0.455 1 d . U P Q -1
H52C H 0.0989 0.3884 0.0456 0.044 Uiso 0.045 1 d . U P Q -1
H52D H -0.0267 0.4307 0.0730 0.044 Uiso 0.045 1 d . U P Q -1
C53 C -0.0451(8) 0.4710(8) -0.0377(4) 0.0320(15) Uani 0.5 1 d . . P Q -1
H53A H -0.0004 0.4489 -0.0665 0.038 Uiso 0.455 1 d . U P Q -1
H53B H -0.1521 0.4830 -0.0505 0.038 Uiso 0.455 1 d . U P Q -1
H53C H 0.0183 0.4360 -0.0574 0.038 Uiso 0.045 1 d . U P Q -1
H53D H -0.1380 0.4846 -0.0606 0.038 Uiso 0.045 1 d . U P Q -1
C54 C 0.0873(9) 0.5256(8) 0.0363(4) 0.0369(19) Uani 0.5 1 d . . P Q -1
H54A H 0.2012 0.5223 0.0413 0.044 Uiso 0.5 1 d . U P R -1
H54B H 0.0536 0.5649 0.0574 0.044 Uiso 0.5 1 d . U P S -1
H51A H 0.1149 0.5531 -0.0360 0.044 Uiso 0.5 1 d . U P T -1
H51B H -0.0382 0.5893 -0.0202 0.044 Uiso 0.5 1 d . U P U -1


_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
Fe1 C31 1.8068(12) . ?
Fe1 C32 1.8230(13) . ?
Fe1 C2 2.0637(11) . ?
Fe1 C3 2.1679(11) . ?
Fe1 P1 2.2621(3) . ?
Fe1 C1 2.4606(11) . ?
Fe1 Fe2 2.6320(2) . ?
Fe2 C34 1.7778(13) . ?
Fe2 C33 1.7858(13) . ?
Fe2 C5 2.0641(11) . ?
Fe2 C6 2.0696(11) . ?
Fe2 C4 2.1612(11) . ?
Fe2 P2 2.2551(3) . ?
Fe2 C1 2.2959(11) . ?
P1 C8 1.8027(11) . ?
P1 C23 1.8383(12) . ?
P1 C20 1.8564(12) . ?
P2 C14 1.8136(11) . ?
P2 C29 1.8416(11) . ?
P2 C26 1.8520(12) . ?
O1 C31 1.1409(15) . ?
O2 C32 1.1381(16) . ?
O3 C33 1.1433(16) . ?
O4 C34 1.1549(15) . ?
C1 C6 1.4430(16) . ?
C1 C2 1.4636(15) . ?
C1 H1 0.931(15) . ?
C2 C3 1.3969(15) . ?
C2 C7 1.4927(15) . ?
C3 C4 1.4724(15) . ?
C3 H3 0.968(14) . ?
C4 C5 1.4327(15) . ?
C4 H4 0.947(15) . ?
C5 C6 1.4074(15) . ?
C5 C13 1.4880(15) . ?
C6 H6 0.952(16) . ?
C7 C8 1.3877(15) . ?
C7 C12 1.3953(15) . ?
C8 C9 1.4001(15) . ?
C9 C10 1.3842(16) . ?
C9 H9 0.930(17) . ?
C10 C11 1.3925(17) . ?
C10 H10 0.923(16) . ?
C11 C12 1.3873(16) . ?
C11 H11 0.898(16) . ?
C12 H12 0.934(16) . ?
C13 C18 1.3921(15) . ?
C13 C14 1.3965(15) . ?
C14 C15 1.4016(16) . ?
C15 C16 1.3853(17) . ?
C15 H15 0.921(17) . ?
C16 C17 1.3898(18) . ?
C16 H16 0.886(19) . ?
C17 C18 1.3888(17) . ?
C17 H17 0.937(17) . ?
C18 H18 0.942(16) . ?
C19 C20 1.5230(17) . ?
C19 H19A 0.985(18) . ?
C19 H19B 0.950(16) . ?
C19 H19C 0.960(18) . ?
C20 C21 1.5307(17) . ?
C20 H20 0.894(17) . ?
C21 H21A 0.949(18) . ?
C21 H21B 0.937(18) . ?
C21 H21C 0.984(18) . ?
C22 C23 1.5262(19) . ?
C22 H22A 0.91(2) . ?
C22 H22B 0.93(2) . ?
C22 H22C 0.914(19) . ?
C23 C24 1.5283(18) . ?
C23 H23 0.997(16) . ?
C24 H24A 0.948(18) . ?
C24 H24B 0.963(18) . ?
C24 H24C 0.993(19) . ?
C25 C26 1.5298(17) . ?
C25 H25A 0.981(18) . ?
C25 H25B 1.011(17) . ?
C25 H25C 0.94(2) . ?
C26 C27 1.5286(17) . ?
C26 H26 0.939(15) . ?
C27 H27A 1.024(16) . ?
C27 H27B 1.014(18) . ?
C27 H27C 0.966(18) . ?
C28 C29 1.5252(17) . ?
C28 H28A 0.943(17) . ?
C28 H28B 0.976(18) . ?
C28 H28C 0.929(18) . ?
C29 C30 1.5311(17) . ?
C29 H29 0.974(15) . ?
C30 H30A 0.939(17) . ?
C30 H30B 0.981(19) . ?
C30 H30C 0.91(2) . ?
P3 F2 1.5892(10) . ?
P3 F3 1.5943(9) . ?
P3 F1 1.5962(9) . ?
P3 F5 1.5965(9) . ?
P3 F4 1.5970(10) . ?
P3 F6 1.5990(10) . ?
O50A C52 1.384(4) . ?
O50A C53 1.455(13) . ?
O50B C53 1.52(4) . ?
O50B C52 1.62(5) . ?
C51 O50B 0.97(4) 3_565 ?
C51 C53 1.345(11) . ?
C51 C54 1.510(12) . ?
C51 H51A 0.9833 . ?
C51 H51B 0.9532 . ?
C52 C54 1.606(12) . ?
C52 H52A 0.9753 . ?
C52 H52B 0.9706 . ?
C52 H52C 0.9737 . ?
C52 H52D 0.9728 . ?
C53 H53A 0.9909 . ?
C53 H53B 0.9802 . ?
C53 H53C 0.9944 . ?
C53 H53D 0.9809 . ?
C54 O50B 1.30(4) 3_565 ?
C54 H54A 1.0003 . ?
C54 H54B 0.9187 . ?

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
C31 Fe1 C32 97.44(6) . . ?
C31 Fe1 C2 141.66(5) . . ?
C32 Fe1 C2 120.36(5) . . ?
C31 Fe1 C3 167.97(5) . . ?
C32 Fe1 C3 86.09(5) . . ?
C2 Fe1 C3 38.45(4) . . ?
C31 Fe1 P1 87.06(4) . . ?
C32 Fe1 P1 98.86(4) . . ?
C2 Fe1 P1 81.37(3) . . ?
C3 Fe1 P1 103.81(3) . . ?
C31 Fe1 C1 111.81(5) . . ?
C32 Fe1 C1 146.00(5) . . ?
C2 Fe1 C1 36.43(4) . . ?
C3 Fe1 C1 61.85(4) . . ?
P1 Fe1 C1 99.55(3) . . ?
C31 Fe1 Fe2 94.20(4) . . ?
C32 Fe1 Fe2 109.36(4) . . ?
C2 Fe1 Fe2 79.98(3) . . ?
C3 Fe1 Fe2 73.80(3) . . ?
P1 Fe1 Fe2 151.299(11) . . ?
C1 Fe1 Fe2 53.46(3) . . ?
C34 Fe2 C33 94.39(6) . . ?
C34 Fe2 C5 135.10(5) . . ?
C33 Fe2 C5 130.20(5) . . ?
C34 Fe2 C6 162.52(5) . . ?
C33 Fe2 C6 94.93(5) . . ?
C5 Fe2 C6 39.81(4) . . ?
C34 Fe2 C4 99.00(5) . . ?
C33 Fe2 C4 161.67(5) . . ?
C5 Fe2 C4 39.56(4) . . ?
C6 Fe2 C4 69.05(4) . . ?
C34 Fe2 P2 89.25(4) . . ?
C33 Fe2 P2 95.21(4) . . ?
C5 Fe2 P2 82.56(3) . . ?
C6 Fe2 P2 104.58(3) . . ?
C4 Fe2 P2 97.42(3) . . ?
C34 Fe2 C1 127.54(5) . . ?
C33 Fe2 C1 88.50(5) . . ?
C5 Fe2 C1 67.31(4) . . ?
C6 Fe2 C1 38.16(4) . . ?
C4 Fe2 C1 73.42(4) . . ?
P2 Fe2 C1 142.71(3) . . ?
C34 Fe2 Fe1 68.65(4) . . ?
C33 Fe2 Fe1 101.01(4) . . ?
C5 Fe2 Fe1 102.27(3) . . ?
C6 Fe2 Fe1 95.03(3) . . ?
C4 Fe2 Fe1 72.67(3) . . ?
P2 Fe2 Fe1 153.328(11) . . ?
C1 Fe2 Fe1 59.44(3) . . ?
C8 P1 C23 105.68(5) . . ?
C8 P1 C20 105.30(5) . . ?
C23 P1 C20 103.83(6) . . ?
C8 P1 Fe1 105.57(4) . . ?
C23 P1 Fe1 120.83(4) . . ?
C20 P1 Fe1 114.39(4) . . ?
C14 P2 C29 105.19(5) . . ?
C14 P2 C26 106.71(5) . . ?
C29 P2 C26 103.56(5) . . ?
C14 P2 Fe2 104.60(4) . . ?
C29 P2 Fe2 119.92(4) . . ?
C26 P2 Fe2 115.78(4) . . ?
C6 C1 C2 118.60(10) . . ?
C6 C1 Fe2 62.40(6) . . ?
C2 C1 Fe2 106.28(7) . . ?
C6 C1 Fe1 124.56(8) . . ?
C2 C1 Fe1 56.86(6) . . ?
Fe2 C1 Fe1 67.09(3) . . ?
C6 C1 H1 114.7(9) . . ?
C2 C1 H1 120.7(9) . . ?
Fe2 C1 H1 120.4(9) . . ?
Fe1 C1 H1 109.4(9) . . ?
C3 C2 C1 113.44(9) . . ?
C3 C2 C7 120.71(10) . . ?
C1 C2 C7 123.75(10) . . ?
C3 C2 Fe1 74.81(6) . . ?
C1 C2 Fe1 86.71(7) . . ?
C7 C2 Fe1 120.17(7) . . ?
C2 C3 C4 117.11(10) . . ?
C2 C3 Fe1 66.74(6) . . ?
C4 C3 Fe1 102.14(7) . . ?
C2 C3 H3 121.1(8) . . ?
C4 C3 H3 118.9(8) . . ?
Fe1 C3 H3 116.2(8) . . ?
C5 C4 C3 119.33(10) . . ?
C5 C4 Fe2 66.56(6) . . ?
C3 C4 Fe2 104.60(7) . . ?
C5 C4 H4 117.4(9) . . ?
C3 C4 H4 118.1(9) . . ?
Fe2 C4 H4 119.0(9) . . ?
C6 C5 C4 115.28(10) . . ?
C6 C5 C13 120.33(10) . . ?
C4 C5 C13 124.08(10) . . ?
C6 C5 Fe2 70.30(6) . . ?
C4 C5 Fe2 73.88(6) . . ?
C13 C5 Fe2 119.66(7) . . ?
C5 C6 C1 116.49(10) . . ?
C5 C6 Fe2 69.89(6) . . ?
C1 C6 Fe2 79.44(7) . . ?
C5 C6 H6 121.5(9) . . ?
C1 C6 H6 121.9(9) . . ?
Fe2 C6 H6 121.9(9) . . ?
C8 C7 C12 120.16(10) . . ?
C8 C7 C2 118.80(10) . . ?
C12 C7 C2 120.81(10) . . ?
C7 C8 C9 120.36(10) . . ?
C7 C8 P1 112.38(8) . . ?
C9 C8 P1 127.26(9) . . ?
C10 C9 C8 119.04(11) . . ?
C10 C9 H9 121.0(10) . . ?
C8 C9 H9 119.9(10) . . ?
C9 C10 C11 120.72(11) . . ?
C9 C10 H10 118.1(9) . . ?
C11 C10 H10 121.1(9) . . ?
C12 C11 C10 120.18(11) . . ?
C12 C11 H11 120.5(10) . . ?
C10 C11 H11 119.3(10) . . ?
C11 C12 C7 119.44(11) . . ?
C11 C12 H12 119.9(10) . . ?
C7 C12 H12 120.7(10) . . ?
C18 C13 C14 120.39(10) . . ?
C18 C13 C5 120.95(10) . . ?
C14 C13 C5 118.56(10) . . ?
C13 C14 C15 119.60(10) . . ?
C13 C14 P2 113.45(8) . . ?
C15 C14 P2 126.89(9) . . ?
C16 C15 C14 119.39(11) . . ?
C16 C15 H15 122.5(11) . . ?
C14 C15 H15 118.1(11) . . ?
C15 C16 C17 120.96(11) . . ?
C15 C16 H16 118.7(12) . . ?
C17 C16 H16 120.3(12) . . ?
C18 C17 C16 119.82(11) . . ?
C18 C17 H17 122.1(10) . . ?
C16 C17 H17 118.0(10) . . ?
C17 C18 C13 119.79(11) . . ?
C17 C18 H18 121.3(9) . . ?
C13 C18 H18 118.9(9) . . ?
C20 C19 H19A 113.2(10) . . ?
C20 C19 H19B 110.0(9) . . ?
H19A C19 H19B 105.9(14) . . ?
C20 C19 H19C 111.3(10) . . ?
H19A C19 H19C 105.5(14) . . ?
H19B C19 H19C 110.8(14) . . ?
C19 C20 C21 109.96(10) . . ?
C19 C20 P1 110.52(8) . . ?
C21 C20 P1 114.06(8) . . ?
C19 C20 H20 111.2(11) . . ?
C21 C20 H20 106.9(11) . . ?
P1 C20 H20 104.1(11) . . ?
C20 C21 H21A 111.9(11) . . ?
C20 C21 H21B 109.8(11) . . ?
H21A C21 H21B 108.6(15) . . ?
C20 C21 H21C 111.6(10) . . ?
H21A C21 H21C 107.5(14) . . ?
H21B C21 H21C 107.3(15) . . ?
C23 C22 H22A 115.7(14) . . ?
C23 C22 H22B 115.3(12) . . ?
H22A C22 H22B 102.9(18) . . ?
C23 C22 H22C 106.9(11) . . ?
H22A C22 H22C 110.6(18) . . ?
H22B C22 H22C 105.0(16) . . ?
C22 C23 C24 111.99(12) . . ?
C22 C23 P1 112.34(9) . . ?
C24 C23 P1 110.03(9) . . ?
C22 C23 H23 109.1(9) . . ?
C24 C23 H23 108.5(9) . . ?
P1 C23 H23 104.5(9) . . ?
C23 C24 H24A 108.2(10) . . ?
C23 C24 H24B 111.7(10) . . ?
H24A C24 H24B 108.1(15) . . ?
C23 C24 H24C 109.4(10) . . ?
H24A C24 H24C 106.0(14) . . ?
H24B C24 H24C 113.3(14) . . ?
C26 C25 H25A 110.6(10) . . ?
C26 C25 H25B 111.5(9) . . ?
H25A C25 H25B 109.5(14) . . ?
C26 C25 H25C 109.6(12) . . ?
H25A C25 H25C 106.9(16) . . ?
H25B C25 H25C 108.5(15) . . ?
C27 C26 C25 109.61(10) . . ?
C27 C26 P2 114.05(9) . . ?
C25 C26 P2 112.28(8) . . ?
C27 C26 H26 107.4(9) . . ?
C25 C26 H26 109.4(9) . . ?
P2 C26 H26 103.9(9) . . ?
C26 C27 H27A 111.4(9) . . ?
C26 C27 H27B 112.8(10) . . ?
H27A C27 H27B 106.8(14) . . ?
C26 C27 H27C 109.7(10) . . ?
H27A C27 H27C 105.9(14) . . ?
H27B C27 H27C 109.9(14) . . ?
C29 C28 H28A 112.4(10) . . ?
C29 C28 H28B 109.5(11) . . ?
H28A C28 H28B 106.3(14) . . ?
C29 C28 H28C 108.8(11) . . ?
H28A C28 H28C 106.9(14) . . ?
H28B C28 H28C 113.0(14) . . ?
C28 C29 C30 112.36(10) . . ?
C28 C29 P2 111.61(8) . . ?
C30 C29 P2 111.73(8) . . ?
C28 C29 H29 107.6(9) . . ?
C30 C29 H29 108.4(9) . . ?
P2 C29 H29 104.7(9) . . ?
C29 C30 H30A 110.9(10) . . ?
C29 C30 H30B 112.2(11) . . ?
H30A C30 H30B 106.6(14) . . ?
C29 C30 H30C 112.7(12) . . ?
H30A C30 H30C 103.4(15) . . ?
H30B C30 H30C 110.4(16) . . ?
O1 C31 Fe1 178.50(13) . . ?
O2 C32 Fe1 177.10(12) . . ?
O3 C33 Fe2 175.95(12) . . ?
O4 C34 Fe2 168.79(11) . . ?
F2 P3 F3 90.34(6) . . ?
F2 P3 F1 89.33(6) . . ?
F3 P3 F1 90.02(5) . . ?
F2 P3 F5 179.24(6) . . ?
F3 P3 F5 90.01(5) . . ?
F1 P3 F5 90.00(6) . . ?
F2 P3 F4 91.19(6) . . ?
F3 P3 F4 89.52(6) . . ?
F1 P3 F4 179.31(6) . . ?
F5 P3 F4 89.49(6) . . ?
F2 P3 F6 90.11(6) . . ?
F3 P3 F6 179.54(6) . . ?
F1 P3 F6 90.11(6) . . ?
F5 P3 F6 89.55(6) . . ?
F4 P3 F6 90.34(6) . . ?
C52 O50A C53 105.1(5) . . ?
C53 O50B C52 92(2) . . ?
O50B C51 C53 130(3) 3_565 . ?
O50B C51 C54 58(2) 3_565 . ?
C53 C51 C54 109.7(8) . . ?
O50B C51 H51A 51.5 3_565 . ?
C53 C51 H51A 109.0 . . ?
C54 C51 H51A 109.5 . . ?
O50B C51 H51B 119.6 3_565 . ?
C53 C51 H51B 110.7 . . ?
C54 C51 H51B 108.2 . . ?
H51A C51 H51B 109.8 . . ?
O50A C52 C54 110.8(5) . . ?
O50A C52 O50B 40.5(16) . . ?
C54 C52 O50B 93.1(16) . . ?
O50A C52 H52A 114.0 . . ?
C54 C52 H52A 110.9 . . ?
O50B C52 H52A 151.9 . . ?
O50A C52 H52B 105.1 . . ?
C54 C52 H52B 108.0 . . ?
O50B C52 H52B 76.8 . . ?
H52A C52 H52B 107.7 . . ?
O50A C52 H52C 96.3 . . ?
C54 C52 H52C 111.1 . . ?
O50B C52 H52C 136.7 . . ?
H52A C52 H52C 20.3 . . ?
H52B C52 H52C 124.3 . . ?
O50A C52 H52D 122.1 . . ?
C54 C52 H52D 108.2 . . ?
O50B C52 H52D 97.4 . . ?
H52A C52 H52D 89.0 . . ?
H52B C52 H52D 20.6 . . ?
H52C C52 H52D 107.6 . . ?
C51 C53 O50A 114.7(8) . . ?
C51 C53 O50B 98.0(18) . . ?
O50A C53 O50B 41.7(18) . . ?
C51 C53 H53A 111.8 . . ?
O50A C53 H53A 110.2 . . ?
O50B C53 H53A 147.3 . . ?
C51 C53 H53B 112.1 . . ?
O50A C53 H53B 102.0 . . ?
O50B C53 H53B 73.7 . . ?
H53A C53 H53B 105.2 . . ?
C51 C53 H53C 112.4 . . ?
O50A C53 H53C 93.3 . . ?
O50B C53 H53C 134.1 . . ?
H53A C53 H53C 19.9 . . ?
H53B C53 H53C 120.4 . . ?
C51 C53 H53D 113.1 . . ?
O50A C53 H53D 115.9 . . ?
O50B C53 H53D 92.2 . . ?
H53A C53 H53D 88.2 . . ?
H53B C53 H53D 18.7 . . ?
H53C C53 H53D 105.3 . . ?
O50B C54 C51 39(2) 3_565 . ?
O50B C54 C52 121(2) 3_565 . ?
C51 C54 C52 99.6(7) . . ?
O50B C54 H54A 71.5 3_565 . ?
C51 C54 H54A 109.8 . . ?
C52 C54 H54A 109.2 . . ?
O50B C54 H54B 121.8 3_565 . ?
C51 C54 H54B 113.9 . . ?
C52 C54 H54B 112.6 . . ?
H54A C54 H54B 111.2 . . ?

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 981916'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_kth160

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H40 Ni2 O3 P2'
_chemical_formula_sum            'C33 H40 Ni2 O3 P2'
_chemical_formula_weight         664.01

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.1146(4)
_cell_length_b                   15.1785(4)
_cell_length_c                   15.6000(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.3799(11)
_cell_angle_gamma                90
_cell_volume                     3019.56(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9854
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      30.66

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.94
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.7
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6891
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51225
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.972
_diffrn_reflns_theta_max         30.656
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9272
_reflns_number_gt                7834
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9272
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni2 Ni 0.19034(2) 0.77802(2) 0.18225(2) 0.00867(7) Uani 1 1 d . . . . .
Ni1 Ni 0.34552(2) 0.69350(2) 0.31724(2) 0.00894(7) Uani 1 1 d . . . . .
P2 P 0.03067(3) 0.77044(2) 0.18139(3) 0.00879(9) Uani 1 1 d . . . . .
P1 P 0.51299(3) 0.71712(3) 0.35170(3) 0.00927(9) Uani 1 1 d . . . . .
C4 C 0.15381(12) 0.66494(9) 0.09042(10) 0.0093(3) Uani 1 1 d . . . . .
H4 H 0.1031 0.6961 0.0405 0.011 Uiso 1 1 calc R U . . .
C3 C 0.26096(12) 0.68007(10) 0.11604(11) 0.0097(3) Uani 1 1 d . . . . .
H3 H 0.2808 0.7229 0.0842 0.012 Uiso 1 1 calc R U . . .
C2 C 0.34021(12) 0.63002(10) 0.19096(10) 0.0098(3) Uani 1 1 d . . . . .
C5 C 0.12325(12) 0.60087(9) 0.14202(10) 0.0095(3) Uani 1 1 d . . . . .
C1 C 0.30744(12) 0.56777(10) 0.24063(11) 0.0103(3) Uani 1 1 d . . . . .
H1 H 0.3572 0.5361 0.2907 0.012 Uiso 1 1 calc R U . . .
C6 C 0.19819(12) 0.55344(10) 0.21412(11) 0.0113(3) Uani 1 1 d . . . . .
H6 H 0.1777 0.5114 0.2462 0.014 Uiso 1 1 calc R U . . .
C8 C 0.53758(12) 0.64540(10) 0.26991(11) 0.0107(3) Uani 1 1 d . . . . .
C14 C -0.04363(12) 0.66817(10) 0.13061(11) 0.0102(3) Uani 1 1 d . . . . .
C12 C 0.45588(12) 0.56569(10) 0.12176(11) 0.0129(3) Uani 1 1 d . . . . .
H12 H 0.3961 0.5494 0.0683 0.015 Uiso 1 1 calc R U . . .
C13 C 0.01046(12) 0.59367(10) 0.11959(10) 0.0095(3) Uani 1 1 d . . . . .
C15 C -0.15034(12) 0.65970(11) 0.10841(11) 0.0131(3) Uani 1 1 d . . . . .
H15 H -0.1871 0.7082 0.1146 0.016 Uiso 1 1 calc R U . . .
C9 C 0.63633(12) 0.61839(11) 0.27861(11) 0.0134(3) Uani 1 1 d . . . . .
H9 H 0.6966 0.6367 0.3304 0.016 Uiso 1 1 calc R U . . .
C17 C -0.14858(12) 0.50639(11) 0.06771(11) 0.0129(3) Uani 1 1 d . . . . .
H17 H -0.1830 0.4528 0.0475 0.016 Uiso 1 1 calc R U . . .
C18 C -0.04282(13) 0.51396(10) 0.08877(11) 0.0123(3) Uani 1 1 d . . . . .
H18 H -0.0068 0.4650 0.0822 0.015 Uiso 1 1 calc R U . . .
C7 C 0.44654(12) 0.61648(10) 0.19288(11) 0.0104(3) Uani 1 1 d . . . . .
C16 C -0.20243(12) 0.57972(11) 0.07717(12) 0.0138(3) Uani 1 1 d . . . . .
H16 H -0.2734 0.5754 0.0626 0.017 Uiso 1 1 calc R U . . .
C11 C 0.55414(13) 0.53961(11) 0.13086(12) 0.0149(3) Uani 1 1 d . . . . .
H11 H 0.5596 0.5055 0.0837 0.018 Uiso 1 1 calc R U . . .
C10 C 0.64447(13) 0.56421(11) 0.21005(12) 0.0147(3) Uani 1 1 d . . . . .
H10 H 0.7098 0.5446 0.2171 0.018 Uiso 1 1 calc R U . . .
C25 C -0.08269(14) 0.85156(12) 0.00559(11) 0.0171(3) Uani 1 1 d . . . . .
H25A H -0.1333 0.8953 -0.0302 0.026 Uiso 1 1 calc R U . . .
H25B H -0.1088 0.7941 -0.0189 0.026 Uiso 1 1 calc R U . . .
H25C H -0.0182 0.8620 0.0005 0.026 Uiso 1 1 calc R U . . .
C29 C 0.02757(13) 0.77673(10) 0.29974(11) 0.0114(3) Uani 1 1 d . . . . .
H29 H 0.0761 0.8237 0.3353 0.014 Uiso 1 1 calc R U . . .
C32 C 0.28142(12) 0.80785(10) 0.30958(11) 0.0118(3) Uani 1 1 d . . . . .
C27 C -0.02426(14) 0.94922(10) 0.15018(12) 0.0161(3) Uani 1 1 d . . . . .
H27A H 0.0408 0.9612 0.1467 0.024 Uiso 1 1 calc R U . . .
H27B H -0.0139 0.9520 0.2151 0.024 Uiso 1 1 calc R U . . .
H27C H -0.0755 0.9922 0.1135 0.024 Uiso 1 1 calc R U . . .
C33 C 0.20046(12) 0.87568(10) 0.12163(11) 0.0128(3) Uani 1 1 d . . . . .
C31 C 0.33447(13) 0.65577(11) 0.42094(11) 0.0139(3) Uani 1 1 d . . . . .
C20 C 0.61242(12) 0.68492(10) 0.47127(11) 0.0128(3) Uani 1 1 d . . . . .
H20 H 0.6823 0.6969 0.4750 0.015 Uiso 1 1 calc R U . . .
C23 C 0.55793(13) 0.82713(10) 0.33115(11) 0.0130(3) Uani 1 1 d . . . . .
H23 H 0.5512 0.8677 0.3771 0.016 Uiso 1 1 calc R U . . .
C19 C 0.60459(15) 0.58625(12) 0.48912(13) 0.0212(4) Uani 1 1 d . . . . .
H19A H 0.6581 0.5707 0.5504 0.032 Uiso 1 1 calc R U . . .
H19B H 0.6139 0.5526 0.4412 0.032 Uiso 1 1 calc R U . . .
H19C H 0.5369 0.5738 0.4869 0.032 Uiso 1 1 calc R U . . .
C28 C 0.07255(14) 0.69043(11) 0.35288(12) 0.0170(3) Uani 1 1 d . . . . .
H28A H 0.0912 0.6984 0.4192 0.026 Uiso 1 1 calc R U . . .
H28B H 0.1338 0.6742 0.3445 0.026 Uiso 1 1 calc R U . . .
H28C H 0.0209 0.6447 0.3282 0.026 Uiso 1 1 calc R U . . .
C22 C 0.67147(13) 0.83266(12) 0.34445(13) 0.0184(3) Uani 1 1 d . . . . .
H22A H 0.6792 0.7994 0.2955 0.028 Uiso 1 1 calc R U . . .
H22B H 0.7171 0.8090 0.4053 0.028 Uiso 1 1 calc R U . . .
H22C H 0.6895 0.8931 0.3408 0.028 Uiso 1 1 calc R U . . .
C30 C -0.07793(14) 0.79769(11) 0.30131(12) 0.0163(3) Uani 1 1 d . . . . .
H30A H -0.1260 0.7501 0.2725 0.024 Uiso 1 1 calc R U . . .
H30B H -0.1059 0.8511 0.2666 0.024 Uiso 1 1 calc R U . . .
H30C H -0.0680 0.8050 0.3658 0.024 Uiso 1 1 calc R U . . .
C26 C -0.06301(12) 0.85680(10) 0.11040(11) 0.0117(3) Uani 1 1 d . . . . .
H26 H -0.1298 0.8464 0.1138 0.014 Uiso 1 1 calc R U . . .
C24 C 0.48363(13) 0.86044(11) 0.23222(12) 0.0168(3) Uani 1 1 d . . . . .
H24A H 0.4997 0.9208 0.2255 0.025 Uiso 1 1 calc R U . . .
H24B H 0.4125 0.8561 0.2243 0.025 Uiso 1 1 calc R U . . .
H24C H 0.4922 0.8252 0.1849 0.025 Uiso 1 1 calc R U . . .
C21 C 0.59712(14) 0.74077(12) 0.54617(12) 0.0184(3) Uani 1 1 d . . . . .
H21A H 0.5289 0.7295 0.5434 0.028 Uiso 1 1 calc R U . . .
H21B H 0.6030 0.8021 0.5340 0.028 Uiso 1 1 calc R U . . .
H21C H 0.6498 0.7257 0.6080 0.028 Uiso 1 1 calc R U . . .
O2 O 0.29228(10) 0.86512(8) 0.36323(9) 0.0183(2) Uani 1 1 d . . . . .
O3 O 0.20428(11) 0.94155(8) 0.08756(10) 0.0218(3) Uani 1 1 d . . . . .
O1 O 0.33728(11) 0.63497(10) 0.49238(9) 0.0252(3) Uani 1 1 d . . . . .


_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
Ni2 C33 1.7966(16) . ?
Ni2 C32 1.9012(16) . ?
Ni2 C4 2.1519(14) . ?
Ni2 P2 2.2509(4) . ?
Ni2 C3 2.2700(15) . ?
Ni2 Ni1 2.6313(3) . ?
Ni1 C31 1.7848(16) . ?
Ni1 C32 1.9371(15) . ?
Ni1 C2 2.1653(15) . ?
Ni1 C1 2.1928(15) . ?
Ni1 P1 2.2172(4) . ?
P2 C14 1.8507(15) . ?
P2 C26 1.8541(16) . ?
P2 C29 1.8680(16) . ?
P1 C8 1.8201(16) . ?
P1 C20 1.8558(16) . ?
P1 C23 1.8622(16) . ?
C4 C3 1.408(2) . ?
C4 C5 1.441(2) . ?
C3 C2 1.440(2) . ?
C2 C1 1.419(2) . ?
C2 C7 1.502(2) . ?
C5 C6 1.372(2) . ?
C5 C13 1.480(2) . ?
C1 C6 1.432(2) . ?
C8 C7 1.402(2) . ?
C8 C9 1.403(2) . ?
C14 C15 1.399(2) . ?
C14 C13 1.416(2) . ?
C12 C11 1.390(2) . ?
C12 C7 1.403(2) . ?
C13 C18 1.397(2) . ?
C15 C16 1.394(2) . ?
C9 C10 1.392(2) . ?
C17 C18 1.389(2) . ?
C17 C16 1.391(2) . ?
C11 C10 1.393(2) . ?
C25 C26 1.539(2) . ?
C29 C30 1.533(2) . ?
C29 C28 1.535(2) . ?
C32 O2 1.1703(19) . ?
C27 C26 1.537(2) . ?
C33 O3 1.144(2) . ?
C31 O1 1.143(2) . ?
C20 C21 1.532(2) . ?
C20 C19 1.536(2) . ?
C23 C22 1.528(2) . ?
C23 C24 1.533(2) . ?

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
C33 Ni2 C32 100.53(7) . . ?
C33 Ni2 C4 110.99(6) . . ?
C32 Ni2 C4 138.35(6) . . ?
C33 Ni2 P2 110.14(5) . . ?
C32 Ni2 P2 104.20(5) . . ?
C4 Ni2 P2 90.10(4) . . ?
C33 Ni2 C3 98.71(6) . . ?
C32 Ni2 C3 113.53(6) . . ?
C4 Ni2 C3 37.01(5) . . ?
P2 Ni2 C3 126.70(4) . . ?
C33 Ni2 Ni1 126.64(5) . . ?
C32 Ni2 Ni1 47.29(5) . . ?
C4 Ni2 Ni1 91.36(4) . . ?
P2 Ni2 Ni1 117.884(13) . . ?
C3 Ni2 Ni1 70.59(4) . . ?
C31 Ni1 C32 97.10(7) . . ?
C31 Ni1 C2 134.38(7) . . ?
C32 Ni1 C2 120.63(6) . . ?
C31 Ni1 C1 96.81(7) . . ?
C32 Ni1 C1 138.35(6) . . ?
C2 Ni1 C1 38.00(5) . . ?
C31 Ni1 P1 109.29(5) . . ?
C32 Ni1 P1 106.93(5) . . ?
C2 Ni1 P1 84.84(4) . . ?
C1 Ni1 P1 105.05(4) . . ?
C31 Ni1 Ni2 121.05(5) . . ?
C32 Ni1 Ni2 46.16(5) . . ?
C2 Ni1 Ni2 78.26(4) . . ?
C1 Ni1 Ni2 93.59(4) . . ?
P1 Ni1 Ni2 123.395(14) . . ?
C14 P2 C26 102.07(7) . . ?
C14 P2 C29 102.53(7) . . ?
C26 P2 C29 103.97(7) . . ?
C14 P2 Ni2 115.32(5) . . ?
C26 P2 Ni2 115.05(5) . . ?
C29 P2 Ni2 116.04(5) . . ?
C8 P1 C20 104.94(7) . . ?
C8 P1 C23 103.55(7) . . ?
C20 P1 C23 104.03(7) . . ?
C8 P1 Ni1 103.72(5) . . ?
C20 P1 Ni1 118.00(5) . . ?
C23 P1 Ni1 120.64(5) . . ?
C3 C4 C5 119.59(13) . . ?
C3 C4 Ni2 76.06(9) . . ?
C5 C4 Ni2 102.12(9) . . ?
C4 C3 C2 120.70(13) . . ?
C4 C3 Ni2 66.93(8) . . ?
C2 C3 Ni2 108.43(10) . . ?
C1 C2 C3 118.21(13) . . ?
C1 C2 C7 117.04(13) . . ?
C3 C2 C7 120.68(13) . . ?
C1 C2 Ni1 72.05(8) . . ?
C3 C2 Ni1 102.45(10) . . ?
C7 C2 Ni1 113.46(10) . . ?
C6 C5 C4 120.12(14) . . ?
C6 C5 C13 121.88(13) . . ?
C4 C5 C13 117.83(13) . . ?
C2 C1 C6 120.42(14) . . ?
C2 C1 Ni1 69.95(8) . . ?
C6 C1 Ni1 105.77(10) . . ?
C5 C6 C1 120.90(14) . . ?
C7 C8 C9 119.96(14) . . ?
C7 C8 P1 114.09(11) . . ?
C9 C8 P1 125.96(12) . . ?
C15 C14 C13 118.42(14) . . ?
C15 C14 P2 122.38(12) . . ?
C13 C14 P2 119.07(11) . . ?
C11 C12 C7 120.25(15) . . ?
C18 C13 C14 119.66(14) . . ?
C18 C13 C5 120.75(13) . . ?
C14 C13 C5 119.58(13) . . ?
C16 C15 C14 121.13(14) . . ?
C10 C9 C8 120.27(15) . . ?
C18 C17 C16 119.30(15) . . ?
C17 C18 C13 121.25(14) . . ?
C8 C7 C12 119.20(14) . . ?
C8 C7 C2 121.01(13) . . ?
C12 C7 C2 119.41(13) . . ?
C17 C16 C15 120.23(15) . . ?
C12 C11 C10 120.53(15) . . ?
C9 C10 C11 119.61(15) . . ?
C30 C29 C28 110.38(13) . . ?
C30 C29 P2 117.44(12) . . ?
C28 C29 P2 108.11(11) . . ?
O2 C32 Ni2 138.31(13) . . ?
O2 C32 Ni1 134.98(13) . . ?
Ni2 C32 Ni1 86.55(6) . . ?
O3 C33 Ni2 174.58(14) . . ?
O1 C31 Ni1 173.12(15) . . ?
C21 C20 C19 110.89(14) . . ?
C21 C20 P1 109.14(11) . . ?
C19 C20 P1 110.90(11) . . ?
C22 C23 C24 110.11(13) . . ?
C22 C23 P1 116.16(12) . . ?
C24 C23 P1 109.42(11) . . ?
C27 C26 C25 110.31(13) . . ?
C27 C26 P2 111.40(11) . . ?
C25 C26 P2 110.85(11) . . ?

_refine_diff_density_max         1.939
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.091

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 981917'
