# 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_i2116
_database_code_depnum_ccdc_archive 'CCDC 1536257'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 Fe P2'
_chemical_formula_weight         402.17

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.9967(14)
_cell_length_b                   26.083(7)
_cell_length_c                   11.900(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.87(2)
_cell_angle_gamma                90
_cell_volume                     1821.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8463
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      25.95

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.005
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7209
_exptl_absorpt_correction_T_max  0.8870
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix Mo HF'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 130 frames, detector distance = 133 mm
;

_diffrn_reflns_number            8393
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.561
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3184
_reflns_number_gt                2496
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0598P)²+0.2859P] 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         3184
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_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
C1 C 0.0890(5) 0.10610(12) 0.4394(2) 0.0318(6) Uani 1 1 d . . . . .
C2 C 0.1594(5) 0.15698(12) 0.4190(2) 0.0348(7) Uani 1 1 d . . . . .
H2A H 0.3110 0.1697 0.4381 0.042 Uiso 1 1 calc R U . . .
C3 C -0.0349(5) 0.18527(12) 0.3654(2) 0.0358(7) Uani 1 1 d . . . . .
H3A H -0.0363 0.2202 0.3423 0.043 Uiso 1 1 calc R U . . .
C4 C -0.2259(5) 0.15267(12) 0.3521(2) 0.0354(7) Uani 1 1 d . . . . .
H4A H -0.3783 0.1619 0.3186 0.042 Uiso 1 1 calc R U . . .
C5 C -0.1521(5) 0.10384(12) 0.3971(2) 0.0344(7) Uani 1 1 d . . . . .
H5A H -0.2462 0.0747 0.3989 0.041 Uiso 1 1 calc R U . . .
C6 C -0.0614(5) 0.14053(12) 0.0980(2) 0.0311(6) Uani 1 1 d . . . . .
C7 C -0.1394(5) 0.08998(12) 0.1162(2) 0.0348(7) Uani 1 1 d . . . . .
H7A H -0.2925 0.0783 0.0956 0.042 Uiso 1 1 calc R U . . .
C8 C 0.0490(5) 0.06039(12) 0.1696(2) 0.0365(7) Uani 1 1 d . . . . .
H8A H 0.0449 0.0254 0.1914 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2449(5) 0.09163(13) 0.1852(2) 0.0372(7) Uani 1 1 d . . . . .
H9A H 0.3954 0.0813 0.2196 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1800(5) 0.14095(13) 0.1409(2) 0.0351(7) Uani 1 1 d . . . . .
H10A H 0.2788 0.1693 0.1398 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2715(5) 0.05561(11) 0.6503(2) 0.0320(6) Uani 1 1 d . . . . .
C12 C 0.0953(5) 0.07607(12) 0.6945(2) 0.0374(7) Uani 1 1 d . . . . .
H12A H -0.0346 0.0895 0.6436 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1045(6) 0.07744(13) 0.8115(2) 0.0393(7) Uani 1 1 d . . . . .
H13A H -0.0173 0.0920 0.8407 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2919(6) 0.05754(12) 0.8854(2) 0.0414(8) Uani 1 1 d . . . . .
H14A H 0.2990 0.0581 0.9659 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4690(6) 0.03682(13) 0.8427(2) 0.0410(8) Uani 1 1 d . . . . .
H15A H 0.5978 0.0231 0.8938 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4597(5) 0.03597(12) 0.7261(2) 0.0377(7) Uani 1 1 d . . . . .
H16A H 0.5828 0.0219 0.6973 0.045 Uiso 1 1 calc R U . . .
C17 C -0.2134(5) 0.19557(11) -0.1082(2) 0.0323(6) Uani 1 1 d . . . . .
C18 C -0.3871(5) 0.17487(13) -0.1920(2) 0.0403(7) Uani 1 1 d . . . . .
H18A H -0.5166 0.1598 -0.1708 0.048 Uiso 1 1 calc R U . . .
C19 C -0.3700(7) 0.17638(14) -0.3060(3) 0.0533(10) Uani 1 1 d . . . . .
H19A H -0.4881 0.1622 -0.3631 0.064 Uiso 1 1 calc R U . . .
C20 C -0.1835(8) 0.19826(14) -0.3371(3) 0.0549(10) Uani 1 1 d . . . . .
H20A H -0.1734 0.1992 -0.4157 0.066 Uiso 1 1 calc R U . . .
C21 C -0.0126(6) 0.21869(15) -0.2559(3) 0.0504(9) Uani 1 1 d . . . . .
H21A H 0.1159 0.2339 -0.2778 0.060 Uiso 1 1 calc R U . . .
C22 C -0.0274(6) 0.21713(13) -0.1416(3) 0.0425(8) Uani 1 1 d . . . . .
H22A H 0.0925 0.2311 -0.0852 0.051 Uiso 1 1 calc R U . . .
P1 P 0.27357(18) 0.05355(4) 0.49650(6) 0.0502(3) Uani 1 1 d . . . . .
H1 H 0.173(6) 0.0190(16) 0.475(3) 0.060 Uiso 1 1 d . U . . .
P2 P -0.24110(17) 0.19411(4) 0.04153(6) 0.0476(3) Uani 1 1 d . . . . .
H2 H -0.429(6) 0.1996(14) 0.073(3) 0.057 Uiso 1 1 d . U . . .
Fe1 Fe 0.01126(6) 0.12275(2) 0.26844(3) 0.02498(14) 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
C1 C2 1.429(4) . ?
C1 C5 1.431(4) . ?
C1 P1 1.804(3) . ?
C1 Fe1 2.039(3) . ?
C2 C3 1.416(4) . ?
C2 Fe1 2.035(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.409(5) . ?
C3 Fe1 2.049(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.417(4) . ?
C4 Fe1 2.051(3) . ?
C4 H4A 0.9500 . ?
C5 Fe1 2.041(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.430(4) . ?
C6 C10 1.433(4) . ?
C6 P2 1.808(3) . ?
C6 Fe1 2.038(2) . ?
C7 C8 1.408(4) . ?
C7 Fe1 2.039(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.410(5) . ?
C8 Fe1 2.047(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.414(5) . ?
C9 Fe1 2.044(3) . ?
C9 H9A 0.9500 . ?
C10 Fe1 2.046(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(4) . ?
C11 C16 1.389(4) . ?
C11 P1 1.834(3) . ?
C12 C13 1.382(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.378(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.379(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.377(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C22 1.379(5) . ?
C17 C18 1.394(4) . ?
C17 P2 1.824(3) . ?
C18 C19 1.381(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.373(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.364(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
P1 H1 1.08(4) . ?
P2 H2 1.27(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 106.9(3) . . ?
C2 C1 P1 126.1(2) . . ?
C5 C1 P1 126.7(2) . . ?
C2 C1 Fe1 69.32(14) . . ?
C5 C1 Fe1 69.55(15) . . ?
P1 C1 Fe1 122.28(15) . . ?
C3 C2 C1 108.4(3) . . ?
C3 C2 Fe1 70.25(15) . . ?
C1 C2 Fe1 69.62(15) . . ?
C3 C2 H2A 125.8 . . ?
C1 C2 H2A 125.8 . . ?
Fe1 C2 H2A 125.9 . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 Fe1 69.97(17) . . ?
C2 C3 Fe1 69.19(16) . . ?
C4 C3 H3A 125.9 . . ?
C2 C3 H3A 125.9 . . ?
Fe1 C3 H3A 126.5 . . ?
C3 C4 C5 108.5(3) . . ?
C3 C4 Fe1 69.83(17) . . ?
C5 C4 Fe1 69.38(17) . . ?
C3 C4 H4A 125.8 . . ?
C5 C4 H4A 125.8 . . ?
Fe1 C4 H4A 126.6 . . ?
C4 C5 C1 108.1(3) . . ?
C4 C5 Fe1 70.10(17) . . ?
C1 C5 Fe1 69.39(16) . . ?
C4 C5 H5A 126.0 . . ?
C1 C5 H5A 126.0 . . ?
Fe1 C5 H5A 126.1 . . ?
C7 C6 C10 106.9(3) . . ?
C7 C6 P2 125.5(2) . . ?
C10 C6 P2 127.4(2) . . ?
C7 C6 Fe1 69.50(14) . . ?
C10 C6 Fe1 69.73(15) . . ?
P2 C6 Fe1 122.35(15) . . ?
C8 C7 C6 108.5(3) . . ?
C8 C7 Fe1 70.14(15) . . ?
C6 C7 Fe1 69.44(14) . . ?
C8 C7 H7A 125.8 . . ?
C6 C7 H7A 125.8 . . ?
Fe1 C7 H7A 126.2 . . ?
C7 C8 C9 108.2(3) . . ?
C7 C8 Fe1 69.55(16) . . ?
C9 C8 Fe1 69.71(17) . . ?
C7 C8 H8A 125.9 . . ?
C9 C8 H8A 125.9 . . ?
Fe1 C8 H8A 126.4 . . ?
C8 C9 C10 108.6(3) . . ?
C8 C9 Fe1 69.95(17) . . ?
C10 C9 Fe1 69.84(17) . . ?
C8 C9 H9A 125.7 . . ?
C10 C9 H9A 125.7 . . ?
Fe1 C9 H9A 126.1 . . ?
C9 C10 C6 107.9(3) . . ?
C9 C10 Fe1 69.69(17) . . ?
C6 C10 Fe1 69.20(15) . . ?
C9 C10 H10A 126.1 . . ?
C6 C10 H10A 126.1 . . ?
Fe1 C10 H10A 126.6 . . ?
C12 C11 C16 118.6(2) . . ?
C12 C11 P1 123.7(2) . . ?
C16 C11 P1 117.8(2) . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16A 119.8 . . ?
C11 C16 H16A 119.8 . . ?
C22 C17 C18 118.8(3) . . ?
C22 C17 P2 122.1(2) . . ?
C18 C17 P2 119.1(2) . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C17 C22 C21 121.0(3) . . ?
C17 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C1 P1 C11 102.93(13) . . ?
C1 P1 H1 106(2) . . ?
C11 P1 H1 98.1(19) . . ?
C6 P2 C17 102.26(13) . . ?
C6 P2 H2 118.5(16) . . ?
C17 P2 H2 123.4(15) . . ?
C2 Fe1 C6 137.85(13) . . ?
C2 Fe1 C1 41.06(12) . . ?
C6 Fe1 C1 178.83(12) . . ?
C2 Fe1 C7 178.75(12) . . ?
C6 Fe1 C7 41.06(12) . . ?
C1 Fe1 C7 140.03(13) . . ?
C2 Fe1 C5 68.62(12) . . ?
C6 Fe1 C5 139.84(11) . . ?
C1 Fe1 C5 41.06(11) . . ?
C7 Fe1 C5 111.86(12) . . ?
C2 Fe1 C9 112.48(12) . . ?
C6 Fe1 C9 68.62(11) . . ?
C1 Fe1 C9 111.14(12) . . ?
C7 Fe1 C9 67.99(12) . . ?
C5 Fe1 C9 138.65(13) . . ?
C2 Fe1 C10 110.99(12) . . ?
C6 Fe1 C10 41.07(11) . . ?
C1 Fe1 C10 138.04(12) . . ?
C7 Fe1 C10 68.54(12) . . ?
C5 Fe1 C10 178.96(12) . . ?
C9 Fe1 C10 40.47(13) . . ?
C2 Fe1 C8 140.77(12) . . ?
C6 Fe1 C8 68.62(12) . . ?
C1 Fe1 C8 112.00(12) . . ?
C7 Fe1 C8 40.31(12) . . ?
C5 Fe1 C8 111.47(13) . . ?
C9 Fe1 C8 40.34(13) . . ?
C10 Fe1 C8 68.16(13) . . ?
C2 Fe1 C3 40.56(12) . . ?
C6 Fe1 C3 110.67(12) . . ?
C1 Fe1 C3 68.73(11) . . ?
C7 Fe1 C3 138.37(12) . . ?
C5 Fe1 C3 68.20(13) . . ?
C9 Fe1 C3 140.78(13) . . ?
C10 Fe1 C3 112.19(13) . . ?
C8 Fe1 C3 178.57(12) . . ?
C2 Fe1 C4 68.06(12) . . ?
C6 Fe1 C4 111.64(11) . . ?
C1 Fe1 C4 68.62(11) . . ?
C7 Fe1 C4 111.49(12) . . ?
C5 Fe1 C4 40.53(12) . . ?
C9 Fe1 C4 178.95(13) . . ?
C10 Fe1 C4 140.36(13) . . ?
C8 Fe1 C4 138.69(13) . . ?
C3 Fe1 C4 40.20(13) . . ?

_refine_diff_density_max         0.486
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_i2101
_database_code_depnum_ccdc_archive 'CCDC 1536259'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H16 F12 Fe P2'
_chemical_formula_sum            'C26 H16 F12 Fe P2'
_chemical_formula_weight         674.18

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'
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                   8.9360(7)
_cell_length_b                   8.1613(5)
_cell_length_c                   18.0145(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.549(7)
_cell_angle_gamma                90
_cell_volume                     1309.65(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7884
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.82

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.800
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8353
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix Mo HF'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 208 frames, detector distance = 133 mm
;

_diffrn_reflns_number            9409
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.268
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2310
_reflns_number_gt                1715
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0543P)²+0.2187P] 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         2310
_refine_ls_number_parameters     258
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_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
C1 C 0.6961(3) -0.0776(3) 1.05161(15) 0.0463(6) Uani 1 1 d . . . . .
C2 C 0.7015(4) -0.0869(5) 0.97461(18) 0.0737(10) Uani 1 1 d . . . . .
H2A H 0.7728 -0.0311 0.9474 0.088 Uiso 1 1 calc R U . C .
C3 C 0.5935(6) -0.1845(6) 0.9440(3) 0.1118(18) Uani 1 1 d . . . . .
H3A H 0.5745 -0.2055 0.8923 0.134 Uiso 1 1 calc R U . C .
C4 C 0.5160(4) -0.2483(4) 0.9981(3) 0.1018(17) Uani 1 1 d . . . . .
H4A H 0.4360 -0.3248 0.9910 0.122 Uiso 1 1 calc R U . C .
C5 C 0.5739(4) -0.1820(4) 1.0680(2) 0.0745(10) Uani 1 1 d . . . . .
H5A H 0.5387 -0.2027 1.1155 0.089 Uiso 1 1 calc R U . C .
C6 C 0.9684(3) -0.0678(3) 1.14306(17) 0.0579(8) Uani 1 1 d . . . . .
C7 C 0.9923(3) -0.2263(3) 1.11864(15) 0.0523(7) Uani 1 1 d . . . . .
H7A H 0.9202 -0.2771 1.0845 0.063 Uiso 1 1 calc R U . . .
C8 C 1.1204(3) -0.3105(3) 1.14381(15) 0.0470(6) Uani 1 1 d . . . . .
C9 C 1.2274(3) -0.2387(3) 1.19296(14) 0.0460(6) Uani 1 1 d . . . . .
H9A H 1.3155 -0.2971 1.2099 0.055 Uiso 1 1 calc R U . . .
C10 C 1.2045(3) -0.0811(3) 1.21702(14) 0.0440(6) Uani 1 1 d . . . . .
C11 C 1.0761(3) 0.0039(3) 1.19265(16) 0.0532(7) Uani 1 1 d . . . . .
H11A H 1.0614 0.1122 1.2100 0.064 Uiso 1 1 calc R U . . .
C12 C 1.1444(4) -0.4815(4) 1.1164(2) 0.0664(9) Uani 1 1 d . . . . .
C13 C 1.3185(3) -0.0021(4) 1.27074(17) 0.0564(7) Uani 1 1 d . . . . .
F1 F 1.0231(10) -0.5719(9) 1.1207(8) 0.124(4) Uani 0.600(18) 1 d . . P A 3
F2 F 1.1694(11) -0.4843(10) 1.0461(3) 0.092(2) Uani 0.600(18) 1 d . . P A 3
F3 F 1.2555(14) -0.5556(12) 1.1512(7) 0.135(5) Uani 0.600(18) 1 d . . P A 3
F4 F 1.4560(6) -0.0481(15) 1.2618(6) 0.125(4) Uani 0.716(17) 1 d . . P B 4
F5 F 1.2956(8) -0.0273(8) 1.3400(3) 0.094(3) Uani 0.716(17) 1 d . . P B 4
F6 F 1.3185(10) 0.1601(7) 1.2651(4) 0.086(2) Uani 0.716(17) 1 d . . P B 4
P1 P 0.78505(17) 0.0404(2) 1.12737(11) 0.0625(4) Uani 0.65 1 d D . P C 1
H1 H 0.836(5) 0.166(5) 1.082(2) 0.075 Uiso 0.65 1 d D U P D 1
P2 P 0.8384(4) 0.0716(3) 1.0829(3) 0.0821(11) Uani 0.35 1 d D . P C 2
H2 H 0.769(10) 0.139(13) 1.144(4) 0.099 Uiso 0.35 1 d D U P E 2
F7 F 1.250(4) -0.4838(15) 1.0706(18) 0.189(10) Uani 0.400(18) 1 d . . P A 4
F8 F 1.191(3) -0.5764(13) 1.1676(8) 0.138(7) Uani 0.400(18) 1 d . . P A 4
F9 F 1.0344(19) -0.550(2) 1.0848(16) 0.174(10) Uani 0.400(18) 1 d . . P A 4
F10 F 1.264(2) 0.032(5) 1.3292(14) 0.178(12) Uani 0.284(17) 1 d . . P B 6
F11 F 1.386(4) 0.110(4) 1.2436(16) 0.142(11) Uani 0.284(17) 1 d . . P B 6
F12 F 1.424(3) -0.101(2) 1.2924(16) 0.125(9) Uani 0.284(17) 1 d . . P B 6
Fe1 Fe 0.5000 0.0000 1.0000 0.04438(18) Uani 1 2 d S . P C .


_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 1.394(4) . ?
C1 C5 1.434(4) . ?
C1 P1 1.802(3) . ?
C1 P2 1.817(4) . ?
C1 Fe1 2.019(2) . ?
C2 C3 1.336(6) . ?
C2 Fe1 2.021(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.344(6) . ?
C3 Fe1 2.029(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.429(5) . ?
C4 Fe1 2.032(3) . ?
C4 H4A 0.9500 . ?
C5 Fe1 2.003(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.389(4) . ?
C6 C11 1.390(4) . ?
C6 P1 1.863(3) . ?
C6 P2 1.902(4) . ?
C7 C8 1.380(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.382(3) . ?
C8 C12 1.501(4) . ?
C9 C10 1.377(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.382(3) . ?
C10 C13 1.495(3) . ?
C11 H11A 0.9500 . ?
C12 F9 1.231(13) . ?
C12 F8 1.250(11) . ?
C12 F3 1.282(6) . ?
C12 F2 1.304(8) . ?
C12 F7 1.298(14) . ?
C12 F1 1.319(7) . ?
C13 F11 1.221(17) . ?
C13 F10 1.229(16) . ?
C13 F5 1.296(6) . ?
C13 F12 1.281(14) . ?
C13 F4 1.306(7) . ?
C13 F6 1.328(7) . ?
P1 H1 1.42(2) . ?
P2 H2 1.41(2) . ?
Fe1 C5 2.003(3) 3_657 ?
Fe1 C1 2.019(2) 3_657 ?
Fe1 C2 2.021(3) 3_657 ?
Fe1 C3 2.029(4) 3_657 ?
Fe1 C4 2.032(3) 3_657 ?

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 C5 105.0(3) . . ?
C2 C1 P1 137.3(3) . . ?
C5 C1 P1 117.3(2) . . ?
C2 C1 P2 105.4(3) . . ?
C5 C1 P2 149.3(3) . . ?
C2 C1 Fe1 69.90(15) . . ?
C5 C1 Fe1 68.51(14) . . ?
P1 C1 Fe1 119.71(13) . . ?
P2 C1 Fe1 119.53(15) . . ?
C3 C2 C1 111.2(4) . . ?
C3 C2 Fe1 71.0(2) . . ?
C1 C2 Fe1 69.74(15) . . ?
C3 C2 H2A 124.4 . . ?
C1 C2 H2A 124.4 . . ?
Fe1 C2 H2A 126.4 . . ?
C2 C3 C4 109.2(4) . . ?
C2 C3 Fe1 70.4(2) . . ?
C4 C3 Fe1 70.8(2) . . ?
C2 C3 H3A 125.4 . . ?
C4 C3 H3A 125.4 . . ?
Fe1 C3 H3A 125.0 . . ?
C3 C4 C5 108.7(3) . . ?
C3 C4 Fe1 70.5(2) . . ?
C5 C4 Fe1 68.18(18) . . ?
C3 C4 H4A 125.7 . . ?
C5 C4 H4A 125.7 . . ?
Fe1 C4 H4A 127.2 . . ?
C4 C5 C1 105.8(3) . . ?
C4 C5 Fe1 70.34(19) . . ?
C1 C5 Fe1 69.72(15) . . ?
C4 C5 H5A 127.1 . . ?
C1 C5 H5A 127.1 . . ?
Fe1 C5 H5A 124.5 . . ?
C7 C6 C11 118.7(2) . . ?
C7 C6 P1 123.32(19) . . ?
C11 C6 P1 117.0(2) . . ?
C7 C6 P2 118.6(2) . . ?
C11 C6 P2 118.4(2) . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C7 C8 C9 120.9(2) . . ?
C7 C8 C12 119.4(2) . . ?
C9 C8 C12 119.7(2) . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C9 C10 C11 120.6(2) . . ?
C9 C10 C13 119.7(2) . . ?
C11 C10 C13 119.7(2) . . ?
C10 C11 C6 120.6(2) . . ?
C10 C11 H11A 119.7 . . ?
C6 C11 H11A 119.7 . . ?
F9 C12 F8 105.4(11) . . ?
F3 C12 F2 106.3(6) . . ?
F9 C12 F7 106.9(12) . . ?
F8 C12 F7 104.2(11) . . ?
F3 C12 F1 108.4(7) . . ?
F2 C12 F1 104.6(6) . . ?
F9 C12 C8 116.4(6) . . ?
F8 C12 C8 112.4(7) . . ?
F3 C12 C8 113.8(4) . . ?
F2 C12 C8 112.1(4) . . ?
F7 C12 C8 110.6(8) . . ?
F1 C12 C8 111.2(5) . . ?
F11 C13 F10 114.6(15) . . ?
F11 C13 F12 102.7(12) . . ?
F10 C13 F12 102.5(14) . . ?
F5 C13 F4 107.2(6) . . ?
F5 C13 F6 103.4(4) . . ?
F4 C13 F6 105.8(5) . . ?
F11 C13 C10 113.5(9) . . ?
F10 C13 C10 110.8(8) . . ?
F5 C13 C10 113.8(3) . . ?
F12 C13 C10 111.9(9) . . ?
F4 C13 C10 113.3(4) . . ?
F6 C13 C10 112.6(3) . . ?
C1 P1 C6 101.03(13) . . ?
C1 P1 H1 95(2) . . ?
C6 P1 H1 97(2) . . ?
C1 P2 C6 99.01(19) . . ?
C1 P2 H2 99(4) . . ?
C6 P2 H2 94(4) . . ?
C5 Fe1 C5 180.0(2) . 3_657 ?
C5 Fe1 C1 41.77(12) . . ?
C5 Fe1 C1 138.23(12) 3_657 . ?
C5 Fe1 C1 138.23(12) . 3_657 ?
C5 Fe1 C1 41.77(12) 3_657 3_657 ?
C1 Fe1 C1 180.0 . 3_657 ?
C5 Fe1 C2 67.78(13) . . ?
C5 Fe1 C2 112.22(13) 3_657 . ?
C1 Fe1 C2 40.36(11) . . ?
C1 Fe1 C2 139.64(11) 3_657 . ?
C5 Fe1 C2 112.21(13) . 3_657 ?
C5 Fe1 C2 67.78(13) 3_657 3_657 ?
C1 Fe1 C2 139.64(11) . 3_657 ?
C1 Fe1 C2 40.36(11) 3_657 3_657 ?
C2 Fe1 C2 180.00(19) . 3_657 ?
C5 Fe1 C3 67.96(18) . . ?
C5 Fe1 C3 112.04(18) 3_657 . ?
C1 Fe1 C3 67.63(13) . . ?
C1 Fe1 C3 112.37(13) 3_657 . ?
C2 Fe1 C3 38.52(17) . . ?
C2 Fe1 C3 141.48(17) 3_657 . ?
C5 Fe1 C3 112.04(18) . 3_657 ?
C5 Fe1 C3 67.96(18) 3_657 3_657 ?
C1 Fe1 C3 112.37(13) . 3_657 ?
C1 Fe1 C3 67.63(13) 3_657 3_657 ?
C2 Fe1 C3 141.48(17) . 3_657 ?
C2 Fe1 C3 38.52(17) 3_657 3_657 ?
C3 Fe1 C3 180.0 . 3_657 ?
C5 Fe1 C4 41.48(16) . . ?
C5 Fe1 C4 138.52(16) 3_657 . ?
C1 Fe1 C4 68.62(11) . . ?
C1 Fe1 C4 111.38(11) 3_657 . ?
C2 Fe1 C4 65.24(17) . . ?
C2 Fe1 C4 114.76(17) 3_657 . ?
C3 Fe1 C4 38.65(17) . . ?
C3 Fe1 C4 141.35(18) 3_657 . ?
C5 Fe1 C4 138.52(16) . 3_657 ?
C5 Fe1 C4 41.48(16) 3_657 3_657 ?
C1 Fe1 C4 111.38(11) . 3_657 ?
C1 Fe1 C4 68.62(11) 3_657 3_657 ?
C2 Fe1 C4 114.76(17) . 3_657 ?
C2 Fe1 C4 65.24(17) 3_657 3_657 ?
C3 Fe1 C4 141.35(18) . 3_657 ?
C3 Fe1 C4 38.65(18) 3_657 3_657 ?
C4 Fe1 C4 180.0 . 3_657 ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_i2179
_database_code_depnum_ccdc_archive 'CCDC 1536261'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H58 Fe Li2 N4 P2'
_chemical_formula_weight         606.47

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   21.7734(5)
_cell_length_b                   13.2129(4)
_cell_length_c                   24.9840(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7187.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    32395
_cell_measurement_theta_min      1.54
_cell_measurement_theta_max      25.87

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             2624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.531
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9065
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix Mo HF'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 154 frames, detector distance = 133 mm
;

_diffrn_reflns_number            39434
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.541
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12455
_reflns_number_gt                9928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    1.000

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1392P)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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_number_reflns         12455
_refine_ls_number_parameters     791
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1548
_refine_ls_wR_factor_gt          0.1350
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_restrained_S_all      0.838
_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
C1 C 0.4038(3) 0.0466(5) 0.1536(2) 0.0420(14) Uani 1 1 d . . . . .
C2 C 0.3552(4) -0.0268(6) 0.1533(3) 0.0568(18) Uani 1 1 d . . . . .
H2A H 0.3608 -0.0981 0.1543 0.068 Uiso 1 1 calc R U . . .
C3 C 0.2977(4) 0.0232(8) 0.1514(4) 0.075(3) Uani 1 1 d . . . . .
H3A H 0.2587 -0.0088 0.1510 0.090 Uiso 1 1 calc R U . . .
C4 C 0.3082(4) 0.1284(8) 0.1500(3) 0.074(2) Uani 1 1 d . . . . .
H4A H 0.2778 0.1799 0.1480 0.089 Uiso 1 1 calc R U . . .
C5 C 0.3721(3) 0.1430(6) 0.1522(3) 0.0559(17) Uani 1 1 d . . . . .
H5A H 0.3918 0.2072 0.1526 0.067 Uiso 1 1 calc R U . . .
C6 C 0.3956(3) 0.0469(5) 0.2875(2) 0.0406(13) Uani 1 1 d . . . . .
C7 C 0.3450(3) -0.0208(6) 0.2860(3) 0.0528(18) Uani 1 1 d . . . . .
H7A H 0.3475 -0.0926 0.2874 0.063 Uiso 1 1 calc R U . . .
C8 C 0.2895(3) 0.0369(7) 0.2820(4) 0.063(2) Uani 1 1 d . . . . .
H8A H 0.2491 0.0099 0.2802 0.076 Uiso 1 1 calc R U . . .
C9 C 0.3048(3) 0.1392(6) 0.2812(3) 0.0617(19) Uani 1 1 d . . . . .
H9A H 0.2770 0.1945 0.2792 0.074 Uiso 1 1 calc R U . . .
C10 C 0.3698(3) 0.1453(5) 0.2840(3) 0.0500(16) Uani 1 1 d . . . . .
H10A H 0.3927 0.2065 0.2836 0.060 Uiso 1 1 calc R U . . .
C11 C 0.5036(4) 0.0237(5) 0.0824(3) 0.0454(15) Uani 1 1 d . . . . .
C12 C 0.5687(5) -0.0030(10) 0.0741(4) 0.090(3) Uani 1 1 d . . . . .
H12A H 0.5783 -0.0007 0.0358 0.108 Uiso 1 1 calc R U . . .
H12B H 0.5763 -0.0714 0.0878 0.108 Uiso 1 1 calc R U . . .
H12C H 0.5948 0.0454 0.0932 0.108 Uiso 1 1 calc R U . . .
C13 C 0.4631(7) -0.0471(12) 0.0521(4) 0.158(8) Uani 1 1 d . . . . .
H13A H 0.4749 -0.1170 0.0601 0.190 Uiso 1 1 calc R U . . .
H13B H 0.4675 -0.0345 0.0137 0.190 Uiso 1 1 calc R U . . .
H13C H 0.4203 -0.0362 0.0627 0.190 Uiso 1 1 calc R U . . .
C14 C 0.4935(7) 0.1276(9) 0.0577(4) 0.128(6) Uani 1 1 d . . . . .
H14C H 0.4554 0.1568 0.0716 0.153 Uiso 1 1 calc R U . . .
H14B H 0.4907 0.1211 0.0187 0.153 Uiso 1 1 calc R U . . .
H14A H 0.5281 0.1718 0.0669 0.153 Uiso 1 1 calc R U . . .
C15 C 0.4839(3) 0.0155(5) 0.3695(3) 0.0431(15) Uani 1 1 d . . . . .
C16 C 0.4345(5) -0.0491(7) 0.3960(3) 0.072(2) Uani 1 1 d . . . . .
H16A H 0.3938 -0.0228 0.3865 0.086 Uiso 1 1 calc R U . . .
H16B H 0.4396 -0.0466 0.4350 0.086 Uiso 1 1 calc R U . . .
H16C H 0.4383 -0.1192 0.3837 0.086 Uiso 1 1 calc R U . . .
C17 C 0.4782(4) 0.1236(6) 0.3912(3) 0.0563(18) Uani 1 1 d . . . . .
H17A H 0.4768 0.1218 0.4304 0.068 Uiso 1 1 calc R U . . .
H17B H 0.4405 0.1547 0.3775 0.068 Uiso 1 1 calc R U . . .
H17C H 0.5137 0.1636 0.3796 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5465(4) -0.0245(6) 0.3833(3) 0.060(2) Uani 1 1 d . . . . .
H18A H 0.5521 -0.0912 0.3669 0.072 Uiso 1 1 calc R U . . .
H18B H 0.5503 -0.0303 0.4223 0.072 Uiso 1 1 calc R U . . .
H18C H 0.5779 0.0220 0.3698 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5688(3) 0.3524(5) 0.2134(3) 0.0599(18) Uani 1 1 d . . . . .
H19A H 0.5716 0.3393 0.1745 0.072 Uiso 1 1 calc R U . . .
H19B H 0.5733 0.4262 0.2190 0.072 Uiso 1 1 calc R U . . .
C20 C 0.6198(3) 0.2997(4) 0.2408(3) 0.0501(16) Uani 1 1 d . . . . .
H20A H 0.6593 0.3236 0.2257 0.060 Uiso 1 1 calc R U . . .
H20B H 0.6191 0.3174 0.2793 0.060 Uiso 1 1 calc R U . . .
C21 C 0.4618(4) 0.3620(6) 0.1965(4) 0.075(2) Uani 1 1 d . . . . .
H21A H 0.4709 0.3413 0.1597 0.090 Uiso 1 1 calc R U . . .
H21B H 0.4618 0.4360 0.1988 0.090 Uiso 1 1 calc R U . . .
H21C H 0.4213 0.3361 0.2069 0.090 Uiso 1 1 calc R U . . .
C22 C 0.4953(4) 0.3584(6) 0.2861(3) 0.072(2) Uani 1 1 d . . . . .
H22A H 0.5033 0.4313 0.2876 0.087 Uiso 1 1 calc R U . . .
H22B H 0.5216 0.3235 0.3120 0.087 Uiso 1 1 calc R U . . .
H22C H 0.4521 0.3455 0.2947 0.087 Uiso 1 1 calc R U . . .
C23 C 0.6465(4) 0.1572(6) 0.1861(4) 0.072(2) Uani 1 1 d . . . . .
H23A H 0.6903 0.1736 0.1880 0.087 Uiso 1 1 calc R U . . .
H23B H 0.6279 0.1924 0.1557 0.087 Uiso 1 1 calc R U . . .
H23C H 0.6414 0.0840 0.1816 0.087 Uiso 1 1 calc R U . . .
C24 C 0.6446(4) 0.1416(6) 0.2822(4) 0.074(2) Uani 1 1 d . . . . .
H24A H 0.6258 0.1687 0.3148 0.089 Uiso 1 1 calc R U . . .
H24B H 0.6888 0.1562 0.2825 0.089 Uiso 1 1 calc R U . . .
H24C H 0.6382 0.0683 0.2806 0.089 Uiso 1 1 calc R U . . .
C125 C 0.5064(18) -0.327(3) 0.2113(19) 0.078(9) Uani 0.345(16) 1 d . U P A 1
H25A H 0.5111 -0.3387 0.1724 0.093 Uiso 0.345(16) 1 calc R U P A 1
H25B H 0.4918 -0.3915 0.2270 0.093 Uiso 0.345(16) 1 calc R U P A 1
C126 C 0.576(2) -0.307(3) 0.2356(18) 0.071(9) Uani 0.345(16) 1 d . U P A 1
H26A H 0.5770 -0.3211 0.2744 0.085 Uiso 0.345(16) 1 calc R U P A 1
H26B H 0.6062 -0.3518 0.2177 0.085 Uiso 0.345(16) 1 calc R U P A 1
C127 C 0.4096(13) -0.289(2) 0.1977(15) 0.088(10) Uani 0.345(16) 1 d . . P A 1
H27A H 0.3982 -0.3585 0.2072 0.106 Uiso 0.345(16) 1 calc R U P A 1
H27B H 0.4091 -0.2815 0.1587 0.106 Uiso 0.345(16) 1 calc R U P A 1
H27C H 0.3802 -0.2417 0.2137 0.106 Uiso 0.345(16) 1 calc R U P A 1
C128 C 0.4515(12) -0.2909(16) 0.2865(10) 0.067(7) Uani 0.345(16) 1 d . . P A 1
H28A H 0.4851 -0.2631 0.3081 0.080 Uiso 0.345(16) 1 calc R U P A 1
H28B H 0.4482 -0.3639 0.2930 0.080 Uiso 0.345(16) 1 calc R U P A 1
H28C H 0.4129 -0.2578 0.2964 0.080 Uiso 0.345(16) 1 calc R U P A 1
C129 C 0.6207(19) -0.188(3) 0.1737(17) 0.084(11) Uani 0.345(16) 1 d . U P A 1
H29A H 0.5932 -0.2176 0.1468 0.101 Uiso 0.345(16) 1 calc R U P A 1
H29B H 0.6602 -0.2235 0.1729 0.101 Uiso 0.345(16) 1 calc R U P A 1
H29C H 0.6271 -0.1162 0.1657 0.101 Uiso 0.345(16) 1 calc R U P A 1
C130 C 0.6339(18) -0.168(3) 0.268(2) 0.085(13) Uani 0.345(16) 1 d . U P A 1
H30A H 0.6716 -0.2084 0.2662 0.101 Uiso 0.345(16) 1 calc R U P A 1
H30B H 0.6137 -0.1786 0.3024 0.101 Uiso 0.345(16) 1 calc R U P A 1
H30C H 0.6441 -0.0962 0.2636 0.101 Uiso 0.345(16) 1 calc R U P A 1
C225 C 0.5205(8) -0.3335(15) 0.2303(9) 0.069(5) Uani 0.655(16) 1 d . U P A 2
H25C H 0.5128 -0.4024 0.2164 0.083 Uiso 0.655(16) 1 calc R U P A 2
H25D H 0.5231 -0.3384 0.2698 0.083 Uiso 0.655(16) 1 calc R U P A 2
C226 C 0.5783(11) -0.2996(18) 0.2105(8) 0.067(5) Uani 0.655(16) 1 d . U P A 2
H26C H 0.6108 -0.3459 0.2236 0.081 Uiso 0.655(16) 1 calc R U P A 2
H26D H 0.5779 -0.3037 0.1709 0.081 Uiso 0.655(16) 1 calc R U P A 2
C227 C 0.4561(7) -0.2906(10) 0.1552(5) 0.077(4) Uani 0.655(16) 1 d . . P A 2
H27D H 0.4423 -0.3607 0.1506 0.092 Uiso 0.655(16) 1 calc R U P A 2
H27E H 0.4945 -0.2802 0.1355 0.092 Uiso 0.655(16) 1 calc R U P A 2
H27F H 0.4246 -0.2444 0.1415 0.092 Uiso 0.655(16) 1 calc R U P A 2
C228 C 0.4127(6) -0.2858(10) 0.2420(8) 0.077(5) Uani 0.655(16) 1 d . . P A 2
H28D H 0.4153 -0.2609 0.2789 0.093 Uiso 0.655(16) 1 calc R U P A 2
H28E H 0.4039 -0.3585 0.2423 0.093 Uiso 0.655(16) 1 calc R U P A 2
H28F H 0.3797 -0.2501 0.2232 0.093 Uiso 0.655(16) 1 calc R U P A 2
C229 C 0.6453(8) -0.1621(16) 0.1909(9) 0.070(5) Uani 0.655(16) 1 d . U P A 2
H29D H 0.6312 -0.1580 0.1538 0.084 Uiso 0.655(16) 1 calc R U P A 2
H29E H 0.6797 -0.2097 0.1933 0.084 Uiso 0.655(16) 1 calc R U P A 2
H29F H 0.6588 -0.0951 0.2029 0.084 Uiso 0.655(16) 1 calc R U P A 2
C230 C 0.6137(10) -0.1938(19) 0.2807(9) 0.070(5) Uani 0.655(16) 1 d . U P A 2
H30D H 0.6267 -0.1247 0.2893 0.084 Uiso 0.655(16) 1 calc R U P A 2
H30E H 0.6484 -0.2402 0.2858 0.084 Uiso 0.655(16) 1 calc R U P A 2
H30F H 0.5799 -0.2136 0.3043 0.084 Uiso 0.655(16) 1 calc R U P A 2
C31 C 0.3578(3) 0.5403(4) 0.4159(2) 0.0402(14) Uani 1 1 d . . . . .
C32 C 0.3858(3) 0.6377(6) 0.4222(3) 0.0497(16) Uani 1 1 d . . . . .
H32A H 0.3641 0.7001 0.4232 0.060 Uiso 1 1 calc R U . . .
C33 C 0.4499(3) 0.6282(7) 0.4267(3) 0.064(2) Uani 1 1 d . . . . .
H33A H 0.4786 0.6817 0.4312 0.077 Uiso 1 1 calc R U . . .
C34 C 0.4636(4) 0.5234(8) 0.4231(3) 0.068(2) Uani 1 1 d . . . . .
H34A H 0.5035 0.4943 0.4248 0.081 Uiso 1 1 calc R U . . .
C35 C 0.4077(3) 0.4695(6) 0.4166(3) 0.0539(19) Uani 1 1 d . . . . .
H35A H 0.4040 0.3982 0.4133 0.065 Uiso 1 1 calc R U . . .
C36 C 0.3461(3) 0.5291(5) 0.5489(3) 0.0434(14) Uani 1 1 d . . . . .
C37 C 0.3802(3) 0.6213(6) 0.5542(3) 0.0510(16) Uani 1 1 d . . . . .
H37A H 0.3630 0.6873 0.5559 0.061 Uiso 1 1 calc R U . . .
C38 C 0.4435(3) 0.5988(7) 0.5566(3) 0.066(2) Uani 1 1 d . . . . .
H38A H 0.4757 0.6469 0.5601 0.079 Uiso 1 1 calc R U . . .
C39 C 0.4511(4) 0.4935(7) 0.5529(3) 0.064(2) Uani 1 1 d . . . . .
H39A H 0.4889 0.4577 0.5537 0.076 Uiso 1 1 calc R U . . .
C40 C 0.3917(3) 0.4508(6) 0.5479(3) 0.0530(17) Uani 1 1 d . . . . .
H40A H 0.3833 0.3806 0.5445 0.064 Uiso 1 1 calc R U . . .
C41 C 0.2716(3) 0.5228(5) 0.3320(3) 0.0423(14) Uani 1 1 d . . . . .
C42 C 0.2783(3) 0.6342(5) 0.3141(3) 0.0550(17) Uani 1 1 d . . . . .
H42A H 0.2438 0.6738 0.3280 0.066 Uiso 1 1 calc R U . . .
H42B H 0.2786 0.6376 0.2749 0.066 Uiso 1 1 calc R U . . .
H42C H 0.3169 0.6618 0.3281 0.066 Uiso 1 1 calc R U . . .
C43 C 0.2082(4) 0.4863(6) 0.3148(3) 0.0538(18) Uani 1 1 d . . . . .
H43A H 0.2027 0.4991 0.2765 0.065 Uiso 1 1 calc R U . . .
H43B H 0.1767 0.5226 0.3351 0.065 Uiso 1 1 calc R U . . .
H43C H 0.2046 0.4135 0.3217 0.065 Uiso 1 1 calc R U . . .
C44 C 0.3211(4) 0.4604(6) 0.3037(3) 0.0620(19) Uani 1 1 d . . . . .
H44C H 0.3167 0.3890 0.3135 0.074 Uiso 1 1 calc R U . . .
H44B H 0.3618 0.4846 0.3146 0.074 Uiso 1 1 calc R U . . .
H44A H 0.3166 0.4678 0.2649 0.074 Uiso 1 1 calc R U . . .
C45 C 0.2427(4) 0.5124(5) 0.6182(3) 0.0469(16) Uani 1 1 d . . . . .
C46 C 0.1770(4) 0.4738(7) 0.6232(3) 0.065(2) Uani 1 1 d . . . . .
H46A H 0.1497 0.5161 0.6014 0.078 Uiso 1 1 calc R U . . .
H46B H 0.1641 0.4769 0.6607 0.078 Uiso 1 1 calc R U . . .
H46C H 0.1749 0.4036 0.6106 0.078 Uiso 1 1 calc R U . . .
C47 C 0.2455(4) 0.6179(7) 0.6413(3) 0.071(2) Uani 1 1 d . . . . .
H47A H 0.2333 0.6159 0.6791 0.085 Uiso 1 1 calc R U . . .
H47B H 0.2175 0.6623 0.6215 0.085 Uiso 1 1 calc R U . . .
H47C H 0.2875 0.6439 0.6384 0.085 Uiso 1 1 calc R U . . .
C48 C 0.2849(4) 0.4430(8) 0.6494(3) 0.080(3) Uani 1 1 d . . . . .
H48A H 0.2879 0.3776 0.6310 0.096 Uiso 1 1 calc R U . . .
H48B H 0.2684 0.4328 0.6854 0.096 Uiso 1 1 calc R U . . .
H48C H 0.3258 0.4737 0.6518 0.096 Uiso 1 1 calc R U . . .
C49 C 0.2290(5) 0.1655(5) 0.4616(5) 0.091(3) Uani 1 1 d . . . . .
H49A H 0.2295 0.1644 0.4220 0.110 Uiso 1 1 calc R U . . .
H49B H 0.2349 0.0949 0.4738 0.110 Uiso 1 1 calc R U . . .
C50 C 0.1694(4) 0.1964(5) 0.4779(5) 0.081(3) Uani 1 1 d . . . . .
H50A H 0.1651 0.1842 0.5168 0.097 Uiso 1 1 calc R U . . .
H50B H 0.1386 0.1541 0.4593 0.097 Uiso 1 1 calc R U . . .
C51 C 0.2928(5) 0.1983(7) 0.5365(4) 0.090(3) Uani 1 1 d . . . . .
H51A H 0.3103 0.1301 0.5392 0.108 Uiso 1 1 calc R U . . .
H51B H 0.2542 0.2011 0.5566 0.108 Uiso 1 1 calc R U . . .
H51C H 0.3219 0.2474 0.5515 0.108 Uiso 1 1 calc R U . . .
C52 C 0.3354(5) 0.2026(7) 0.4493(6) 0.106(4) Uani 1 1 d . . . . .
H52A H 0.3280 0.2162 0.4113 0.128 Uiso 1 1 calc R U . . .
H52B H 0.3470 0.1315 0.4540 0.128 Uiso 1 1 calc R U . . .
H52C H 0.3687 0.2462 0.4622 0.128 Uiso 1 1 calc R U . . .
C53 C 0.1341(5) 0.3172(7) 0.4129(3) 0.078(2) Uani 1 1 d . . . . .
H53A H 0.0956 0.2800 0.4083 0.094 Uiso 1 1 calc R U . . .
H53B H 0.1648 0.2914 0.3876 0.094 Uiso 1 1 calc R U . . .
H53C H 0.1271 0.3893 0.4061 0.094 Uiso 1 1 calc R U . . .
C54 C 0.1076(4) 0.3399(7) 0.5025(4) 0.068(2) Uani 1 1 d . . . . .
H54A H 0.1192 0.3266 0.5398 0.082 Uiso 1 1 calc R U . . .
H54B H 0.0692 0.3045 0.4943 0.082 Uiso 1 1 calc R U . . .
H54C H 0.1018 0.4129 0.4974 0.082 Uiso 1 1 calc R U . . .
C55 C 0.1391(4) 0.8026(4) 0.4620(3) 0.0580(18) Uani 1 1 d . . . . .
H55A H 0.1406 0.8205 0.4235 0.070 Uiso 1 1 calc R U . . .
H55B H 0.1000 0.8291 0.4766 0.070 Uiso 1 1 calc R U . . .
C56 C 0.1888(4) 0.8515(6) 0.4887(6) 0.090(3) Uani 1 1 d . . . . .
H56B H 0.1827 0.8437 0.5277 0.109 Uiso 1 1 calc R U . . .
H56A H 0.1866 0.9248 0.4806 0.109 Uiso 1 1 calc R U . . .
C57 C 0.1109(4) 0.6489(6) 0.4189(3) 0.067(2) Uani 1 1 d . . . . .
H57A H 0.1360 0.6662 0.3876 0.081 Uiso 1 1 calc R U . . .
H57B H 0.0695 0.6767 0.4144 0.081 Uiso 1 1 calc R U . . .
H57C H 0.1085 0.5752 0.4225 0.081 Uiso 1 1 calc R U . . .
C58 C 0.1050(4) 0.6611(7) 0.5132(4) 0.075(3) Uani 1 1 d . . . . .
H58A H 0.0626 0.6851 0.5103 0.090 Uiso 1 1 calc R U . . .
H58B H 0.1241 0.6902 0.5453 0.090 Uiso 1 1 calc R U . . .
H58C H 0.1053 0.5871 0.5159 0.090 Uiso 1 1 calc R U . . .
C59 C 0.2687(7) 0.8560(7) 0.4244(5) 0.126(6) Uani 1 1 d . . . . .
H59A H 0.2620 0.9294 0.4236 0.151 Uiso 1 1 calc R U . . .
H59B H 0.2446 0.8239 0.3960 0.151 Uiso 1 1 calc R U . . .
H59C H 0.3124 0.8416 0.4189 0.151 Uiso 1 1 calc R U . . .
C60 C 0.2922(6) 0.8519(7) 0.5138(6) 0.127(6) Uani 1 1 d . . . . .
H60C H 0.3327 0.8226 0.5064 0.152 Uiso 1 1 calc R U . . .
H60B H 0.2788 0.8318 0.5497 0.152 Uiso 1 1 calc R U . . .
H60A H 0.2948 0.9258 0.5118 0.152 Uiso 1 1 calc R U . . .
Fe1 Fe 0.34448(4) 0.06530(6) 0.21824(4) 0.0459(2) Uani 1 1 d . . . . .
Fe2 Fe 0.40752(4) 0.54894(7) 0.48644(4) 0.0441(2) Uani 1 1 d . . . . .
Li1 Li 0.5198(4) 0.1509(7) 0.2300(4) 0.040(2) Uani 1 1 d . . . . .
Li2 Li 0.5035(4) -0.1188(6) 0.2229(5) 0.040(2) Uani 1 1 d . . . . .
Li3 Li 0.2457(5) 0.3759(6) 0.4738(4) 0.039(2) Uani 1 1 d . . . . .
Li4 Li 0.2341(4) 0.6471(6) 0.4734(4) 0.036(2) Uani 1 1 d . . . . .
N1 N 0.5085(2) 0.3210(3) 0.2324(2) 0.0441(12) Uani 1 1 d . . . . .
N2 N 0.6164(2) 0.1891(3) 0.2353(2) 0.0429(12) Uani 1 1 d . . . . .
N3 N 0.4670(3) -0.2688(4) 0.2165(4) 0.0694(18) Uani 1 1 d . U . . .
N4 N 0.5936(2) -0.1983(3) 0.2259(2) 0.0455(12) Uani 1 1 d . U . . .
N5 N 0.2809(3) 0.2231(4) 0.4791(3) 0.0563(14) Uani 1 1 d . . . . .
N6 N 0.1562(3) 0.3037(4) 0.4668(2) 0.0481(13) Uani 1 1 d . . . . .
N7 N 0.1388(3) 0.6917(3) 0.4668(2) 0.0433(12) Uani 1 1 d . . . . .
N8 N 0.2497(3) 0.8166(3) 0.4757(3) 0.0543(14) Uani 1 1 d . . . . .
P1 P 0.48605(7) 0.02574(11) 0.15634(6) 0.0353(3) Uani 1 1 d . . . . .
P2 P 0.47720(8) 0.01513(11) 0.29354(6) 0.0341(3) Uani 1 1 d . . . . .
P3 P 0.27607(7) 0.51414(10) 0.40735(6) 0.0328(3) Uani 1 1 d . . . . .
P4 P 0.26311(7) 0.51385(11) 0.54416(6) 0.0348(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
C1 C2 1.433(10) . ?
C1 C5 1.449(10) . ?
C1 P1 1.814(7) . ?
C1 Fe1 2.081(7) . ?
C2 C3 1.417(13) . ?
C2 Fe1 2.040(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.410(14) . ?
C3 Fe1 2.034(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.406(11) . ?
C4 Fe1 2.056(8) . ?
C4 H4A 0.9500 . ?
C5 Fe1 2.035(7) . ?
C5 H5A 0.9500 . ?
C6 C10 1.420(9) . ?
C6 C7 1.421(10) . ?
C6 P2 1.832(7) . ?
C6 Fe1 2.072(7) . ?
C7 C8 1.431(11) . ?
C7 Fe1 2.040(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.393(11) . ?
C8 Fe1 2.027(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.419(10) . ?
C9 Fe1 2.044(8) . ?
C9 H9A 0.9500 . ?
C10 Fe1 2.031(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.477(12) . ?
C11 C13 1.491(11) . ?
C11 C14 1.521(11) . ?
C11 P1 1.886(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14A 0.9800 . ?
C15 C18 1.502(10) . ?
C15 C16 1.525(10) . ?
C15 C17 1.533(10) . ?
C15 P2 1.903(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.479(10) . ?
C19 N1 1.456(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N2 1.469(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N1 1.461(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N1 1.457(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N2 1.454(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N2 1.463(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C125 N3 1.16(4) . ?
C125 C126 1.66(6) . ?
C125 H25A 0.9900 . ?
C125 H25B 0.9900 . ?
C126 N4 1.50(4) . ?
C126 H26A 0.9900 . ?
C126 H26B 0.9900 . ?
C127 N3 1.36(3) . ?
C127 H27A 0.9800 . ?
C127 H27B 0.9800 . ?
C127 H27C 0.9800 . ?
C128 N3 1.81(3) . ?
C128 H28A 0.9800 . ?
C128 H28B 0.9800 . ?
C128 H28C 0.9800 . ?
C129 N4 1.44(4) . ?
C129 H29A 0.9800 . ?
C129 H29B 0.9800 . ?
C129 H29C 0.9800 . ?
C130 N4 1.42(4) . ?
C130 H30A 0.9800 . ?
C130 H30B 0.9800 . ?
C130 H30C 0.9800 . ?
C225 N3 1.484(16) . ?
C225 C226 1.43(3) . ?
C225 Li2 2.87(2) . ?
C225 H25C 0.9900 . ?
C225 H25D 0.9900 . ?
C226 N4 1.43(2) . ?
C226 H26C 0.9900 . ?
C226 H26D 0.9900 . ?
C227 N3 1.575(15) . ?
C227 H27D 0.9800 . ?
C227 H27E 0.9800 . ?
C227 H27F 0.9800 . ?
C228 N3 1.363(15) . ?
C228 H28D 0.9800 . ?
C228 H28E 0.9800 . ?
C228 H28F 0.9800 . ?
C229 N4 1.50(2) . ?
C229 H29D 0.9800 . ?
C229 H29E 0.9800 . ?
C229 H29F 0.9800 . ?
C230 N4 1.44(2) . ?
C230 H30D 0.9800 . ?
C230 H30E 0.9800 . ?
C230 H30F 0.9800 . ?
C31 C32 1.433(9) . ?
C31 C35 1.434(9) . ?
C31 P3 1.826(7) . ?
C31 Fe2 2.071(6) . ?
C32 C33 1.407(10) . ?
C32 Fe2 2.043(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.419(13) . ?
C33 Fe2 2.044(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.420(12) . ?
C34 Fe2 2.026(8) . ?
C34 H34A 0.9500 . ?
C35 Fe2 2.035(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.434(9) . ?
C36 C40 1.435(10) . ?
C36 P4 1.822(7) . ?
C36 Fe2 2.072(7) . ?
C37 C38 1.410(10) . ?
C37 Fe2 2.034(7) . ?
C37 H37A 0.9500 . ?
C38 C39 1.403(13) . ?
C38 Fe2 2.029(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.416(12) . ?
C39 Fe2 2.049(8) . ?
C39 H39A 0.9500 . ?
C40 Fe2 2.040(7) . ?
C40 H40A 0.9500 . ?
C41 C43 1.523(10) . ?
C41 C44 1.531(10) . ?
C41 C42 1.545(9) . ?
C41 P3 1.888(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44C 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44A 0.9800 . ?
C45 C46 1.525(12) . ?
C45 C47 1.510(10) . ?
C45 C48 1.515(11) . ?
C45 P4 1.901(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.419(13) . ?
C49 N5 1.432(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 N6 1.473(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 N5 1.494(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N5 1.428(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N6 1.440(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 N6 1.466(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.427(12) . ?
C55 N7 1.470(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 N8 1.441(11) . ?
C56 H56B 0.9900 . ?
C56 H56A 0.9900 . ?
C57 N7 1.457(9) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 N7 1.431(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 N8 1.444(12) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N8 1.406(12) . ?
C60 H60C 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60A 0.9800 . ?
Li1 N2 2.167(11) . ?
Li1 N1 2.262(10) . ?
Li1 P2 2.569(9) . ?
Li1 P1 2.581(10) . ?
Li2 N3 2.141(10) . ?
Li2 N4 2.227(11) . ?
Li2 P2 2.565(11) . ?
Li2 P1 2.560(10) . ?
Li3 N5 2.164(9) . ?
Li3 N6 2.177(12) . ?
Li3 P3 2.555(9) . ?
Li3 P4 2.560(10) . ?
Li4 N7 2.162(11) . ?
Li4 N8 2.266(9) . ?
Li4 P4 2.573(9) . ?
Li4 P3 2.578(9) . ?

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 C5 104.1(6) . . ?
C2 C1 P1 128.7(6) . . ?
C5 C1 P1 127.1(5) . . ?
C2 C1 Fe1 68.1(4) . . ?
C5 C1 Fe1 67.7(4) . . ?
P1 C1 Fe1 127.0(3) . . ?
C3 C2 C1 109.7(7) . . ?
C3 C2 Fe1 69.4(5) . . ?
C1 C2 Fe1 71.2(4) . . ?
C3 C2 H2A 125.2 . . ?
C1 C2 H2A 125.2 . . ?
Fe1 C2 H2A 125.8 . . ?
C4 C3 C2 108.5(7) . . ?
C4 C3 Fe1 70.6(5) . . ?
C2 C3 Fe1 69.9(5) . . ?
C4 C3 H3A 125.8 . . ?
C2 C3 H3A 125.8 . . ?
Fe1 C3 H3A 125.3 . . ?
C3 C4 C5 107.2(7) . . ?
C3 C4 Fe1 69.0(5) . . ?
C5 C4 Fe1 69.1(4) . . ?
C3 C4 H4A 126.4 . . ?
C5 C4 H4A 126.4 . . ?
Fe1 C4 H4A 127.0 . . ?
C4 C5 C1 110.5(7) . . ?
C4 C5 Fe1 70.7(4) . . ?
C1 C5 Fe1 71.1(4) . . ?
C4 C5 H5A 124.7 . . ?
C1 C5 H5A 124.7 . . ?
Fe1 C5 H5A 125.1 . . ?
C10 C6 C7 105.6(6) . . ?
C10 C6 P2 126.8(5) . . ?
C7 C6 P2 127.6(5) . . ?
C10 C6 Fe1 68.2(4) . . ?
C7 C6 Fe1 68.6(4) . . ?
P2 C6 Fe1 128.1(3) . . ?
C8 C7 C6 108.7(7) . . ?
C8 C7 Fe1 68.9(5) . . ?
C6 C7 Fe1 71.0(4) . . ?
C8 C7 H7A 125.6 . . ?
C6 C7 H7A 125.6 . . ?
Fe1 C7 H7A 126.0 . . ?
C9 C8 C7 108.5(7) . . ?
C9 C8 Fe1 70.6(5) . . ?
C7 C8 Fe1 69.9(4) . . ?
C9 C8 H8A 125.8 . . ?
C7 C8 H8A 125.8 . . ?
Fe1 C8 H8A 125.3 . . ?
C8 C9 C10 107.0(6) . . ?
C8 C9 Fe1 69.4(5) . . ?
C10 C9 Fe1 69.1(4) . . ?
C8 C9 H9A 126.5 . . ?
C10 C9 H9A 126.5 . . ?
Fe1 C9 H9A 126.6 . . ?
C6 C10 C9 110.2(6) . . ?
C6 C10 Fe1 71.3(4) . . ?
C9 C10 Fe1 70.1(4) . . ?
C6 C10 H10A 124.9 . . ?
C9 C10 H10A 124.9 . . ?
Fe1 C10 H10A 125.3 . . ?
C12 C11 C13 110.3(9) . . ?
C12 C11 C14 107.2(8) . . ?
C13 C11 C14 106.0(11) . . ?
C12 C11 P1 109.6(5) . . ?
C13 C11 P1 112.7(6) . . ?
C14 C11 P1 110.8(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14C 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
C11 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
C18 C15 C16 110.1(6) . . ?
C18 C15 C17 108.6(6) . . ?
C16 C15 C17 108.1(6) . . ?
C18 C15 P2 107.3(5) . . ?
C16 C15 P2 112.2(5) . . ?
C17 C15 P2 110.4(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N1 113.1(6) . . ?
C20 C19 H19A 109.0 . . ?
N1 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
N1 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N2 C20 C19 112.9(5) . . ?
N2 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
N2 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C125 C126 122(4) . . ?
N3 C125 H25A 106.8 . . ?
C126 C125 H25A 106.8 . . ?
N3 C125 H25B 106.8 . . ?
C126 C125 H25B 106.8 . . ?
H25A C125 H25B 106.7 . . ?
N4 C126 C125 109(3) . . ?
N4 C126 H26A 109.9 . . ?
C125 C126 H26A 109.9 . . ?
N4 C126 H26B 109.9 . . ?
C125 C126 H26B 109.9 . . ?
H26A C126 H26B 108.3 . . ?
N3 C127 H27A 109.5 . . ?
N3 C127 H27B 109.5 . . ?
H27A C127 H27B 109.5 . . ?
N3 C127 H27C 109.5 . . ?
H27A C127 H27C 109.5 . . ?
H27B C127 H27C 109.5 . . ?
N3 C128 H28A 109.5 . . ?
N3 C128 H28B 109.5 . . ?
H28A C128 H28B 109.5 . . ?
N3 C128 H28C 109.5 . . ?
H28A C128 H28C 109.5 . . ?
H28B C128 H28C 109.5 . . ?
N4 C129 H29A 109.5 . . ?
N4 C129 H29B 109.5 . . ?
H29A C129 H29B 109.5 . . ?
N4 C129 H29C 109.5 . . ?
H29A C129 H29C 109.5 . . ?
H29B C129 H29C 109.5 . . ?
N4 C130 H30A 109.5 . . ?
N4 C130 H30B 109.5 . . ?
H30A C130 H30B 109.5 . . ?
N4 C130 H30C 109.5 . . ?
H30A C130 H30C 109.5 . . ?
H30B C130 H30C 109.5 . . ?
N3 C225 C226 115.5(18) . . ?
N3 C225 Li2 46.7(6) . . ?
C226 C225 Li2 77.3(13) . . ?
N3 C225 H25C 108.4 . . ?
C226 C225 H25C 108.4 . . ?
Li2 C225 H25C 150.0 . . ?
N3 C225 H25D 108.4 . . ?
C226 C225 H25D 108.4 . . ?
Li2 C225 H25D 97.9 . . ?
H25C C225 H25D 107.5 . . ?
N4 C226 C225 113.9(18) . . ?
N4 C226 H26C 108.8 . . ?
C225 C226 H26C 108.8 . . ?
N4 C226 H26D 108.8 . . ?
C225 C226 H26D 108.8 . . ?
H26C C226 H26D 107.7 . . ?
N3 C227 H27D 109.5 . . ?
N3 C227 H27E 109.5 . . ?
H27D C227 H27E 109.5 . . ?
N3 C227 H27F 109.5 . . ?
H27D C227 H27F 109.5 . . ?
H27E C227 H27F 109.5 . . ?
N3 C228 H28D 109.5 . . ?
N3 C228 H28E 109.5 . . ?
H28D C228 H28E 109.5 . . ?
N3 C228 H28F 109.5 . . ?
H28D C228 H28F 109.5 . . ?
H28E C228 H28F 109.5 . . ?
N4 C229 H29D 109.5 . . ?
N4 C229 H29E 109.5 . . ?
H29D C229 H29E 109.5 . . ?
N4 C229 H29F 109.5 . . ?
H29D C229 H29F 109.5 . . ?
H29E C229 H29F 109.5 . . ?
N4 C230 H30D 109.5 . . ?
N4 C230 H30E 109.5 . . ?
H30D C230 H30E 109.5 . . ?
N4 C230 H30F 109.5 . . ?
H30D C230 H30F 109.5 . . ?
H30E C230 H30F 109.5 . . ?
C32 C31 C35 105.2(6) . . ?
C32 C31 P3 126.7(5) . . ?
C35 C31 P3 128.1(5) . . ?
C32 C31 Fe2 68.6(4) . . ?
C35 C31 Fe2 68.2(4) . . ?
P3 C31 Fe2 128.3(3) . . ?
C33 C32 C31 110.5(7) . . ?
C33 C32 Fe2 69.9(4) . . ?
C31 C32 Fe2 70.6(4) . . ?
C33 C32 H32A 124.7 . . ?
C31 C32 H32A 124.7 . . ?
Fe2 C32 H32A 126.3 . . ?
C32 C33 C34 106.9(7) . . ?
C32 C33 Fe2 69.8(4) . . ?
C34 C33 Fe2 68.9(5) . . ?
C32 C33 H33A 126.5 . . ?
C34 C33 H33A 126.5 . . ?
Fe2 C33 H33A 126.2 . . ?
C33 C34 C35 108.5(7) . . ?
C33 C34 Fe2 70.3(4) . . ?
C35 C34 Fe2 69.9(4) . . ?
C33 C34 H34A 125.8 . . ?
C35 C34 H34A 125.8 . . ?
Fe2 C34 H34A 125.7 . . ?
C34 C35 C31 108.9(7) . . ?
C34 C35 Fe2 69.2(5) . . ?
C31 C35 Fe2 70.9(4) . . ?
C34 C35 H35A 125.5 . . ?
C31 C35 H35A 125.5 . . ?
Fe2 C35 H35A 125.9 . . ?
C37 C36 C40 104.8(6) . . ?
C37 C36 P4 127.9(5) . . ?
C40 C36 P4 127.3(5) . . ?
C37 C36 Fe2 68.1(4) . . ?
C40 C36 Fe2 68.4(4) . . ?
P4 C36 Fe2 127.3(3) . . ?
C36 C37 C38 109.3(7) . . ?
C36 C37 Fe2 71.0(4) . . ?
C38 C37 Fe2 69.5(4) . . ?
C36 C37 H37A 125.3 . . ?
C38 C37 H37A 125.3 . . ?
Fe2 C37 H37A 125.7 . . ?
C37 C38 C39 108.8(7) . . ?
C37 C38 Fe2 69.8(4) . . ?
C39 C38 Fe2 70.6(5) . . ?
C37 C38 H38A 125.6 . . ?
C39 C38 H38A 125.6 . . ?
Fe2 C38 H38A 125.5 . . ?
C40 C39 C38 107.0(7) . . ?
C40 C39 Fe2 69.4(4) . . ?
C38 C39 Fe2 69.1(5) . . ?
C40 C39 H39A 126.5 . . ?
C38 C39 H39A 126.5 . . ?
Fe2 C39 H39A 126.5 . . ?
C39 C40 C36 110.1(7) . . ?
C39 C40 Fe2 70.1(5) . . ?
C36 C40 Fe2 70.8(4) . . ?
C39 C40 H40A 124.9 . . ?
C36 C40 H40A 124.9 . . ?
Fe2 C40 H40A 125.8 . . ?
C43 C41 C44 109.7(6) . . ?
C43 C41 C42 107.8(6) . . ?
C44 C41 C42 108.2(6) . . ?
C43 C41 P3 108.0(5) . . ?
C44 C41 P3 113.0(5) . . ?
C42 C41 P3 110.0(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44C 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44C C44 H44B 109.5 . . ?
C41 C44 H44A 109.5 . . ?
H44C C44 H44A 109.5 . . ?
H44B C44 H44A 109.5 . . ?
C46 C45 C47 108.4(7) . . ?
C46 C45 C48 109.0(7) . . ?
C47 C45 C48 109.7(7) . . ?
C46 C45 P4 107.6(5) . . ?
C47 C45 P4 110.7(5) . . ?
C48 C45 P4 111.4(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N5 118.7(7) . . ?
C50 C49 H49A 107.6 . . ?
N5 C49 H49A 107.6 . . ?
C50 C49 H49B 107.6 . . ?
N5 C49 H49B 107.6 . . ?
H49A C49 H49B 107.1 . . ?
C49 C50 N6 113.7(7) . . ?
C49 C50 H50A 108.8 . . ?
N6 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
N6 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
N5 C51 H51A 109.5 . . ?
N5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N5 C52 H52A 109.5 . . ?
N5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N6 C53 H53A 109.5 . . ?
N6 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N6 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N6 C54 H54A 109.5 . . ?
N6 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N6 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 N7 114.6(6) . . ?
C56 C55 H55A 108.6 . . ?
N7 C55 H55A 108.6 . . ?
C56 C55 H55B 108.6 . . ?
N7 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?
C55 C56 N8 116.6(8) . . ?
C55 C56 H56B 108.1 . . ?
N8 C56 H56B 108.1 . . ?
C55 C56 H56A 108.1 . . ?
N8 C56 H56A 108.1 . . ?
H56B C56 H56A 107.3 . . ?
N7 C57 H57A 109.5 . . ?
N7 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N7 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N7 C58 H58A 109.5 . . ?
N7 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N7 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N8 C59 H59A 109.5 . . ?
N8 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N8 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N8 C60 H60C 109.5 . . ?
N8 C60 H60B 109.5 . . ?
H60C C60 H60B 109.5 . . ?
N8 C60 H60A 109.5 . . ?
H60C C60 H60A 109.5 . . ?
H60B C60 H60A 109.5 . . ?
C8 Fe1 C10 67.7(3) . . ?
C8 Fe1 C7 41.2(3) . . ?
C10 Fe1 C7 67.5(3) . . ?
C8 Fe1 C9 40.0(3) . . ?
C10 Fe1 C9 40.8(3) . . ?
C7 Fe1 C9 68.3(3) . . ?
C8 Fe1 C2 125.6(3) . . ?
C10 Fe1 C2 157.3(3) . . ?
C7 Fe1 C2 109.0(3) . . ?
C9 Fe1 C2 161.0(3) . . ?
C8 Fe1 C3 107.4(3) . . ?
C10 Fe1 C3 160.6(3) . . ?
C7 Fe1 C3 122.1(4) . . ?
C9 Fe1 C3 123.5(4) . . ?
C2 Fe1 C3 40.7(4) . . ?
C8 Fe1 C5 154.9(3) . . ?
C10 Fe1 C5 108.3(3) . . ?
C7 Fe1 C5 162.4(3) . . ?
C9 Fe1 C5 120.5(3) . . ?
C2 Fe1 C5 67.8(3) . . ?
C3 Fe1 C5 67.7(4) . . ?
C8 Fe1 C4 120.0(3) . . ?
C10 Fe1 C4 124.3(3) . . ?
C7 Fe1 C4 156.4(3) . . ?
C9 Fe1 C4 106.4(3) . . ?
C2 Fe1 C4 68.1(4) . . ?
C3 Fe1 C4 40.3(4) . . ?
C5 Fe1 C4 40.2(3) . . ?
C8 Fe1 C6 68.9(3) . . ?
C10 Fe1 C6 40.5(3) . . ?
C7 Fe1 C6 40.4(3) . . ?
C9 Fe1 C6 68.9(3) . . ?
C2 Fe1 C6 122.1(3) . . ?
C3 Fe1 C6 157.3(3) . . ?
C5 Fe1 C6 125.3(3) . . ?
C4 Fe1 C6 161.2(3) . . ?
C8 Fe1 C1 162.4(3) . . ?
C10 Fe1 C1 121.4(3) . . ?
C7 Fe1 C1 125.0(3) . . ?
C9 Fe1 C1 156.3(3) . . ?
C2 Fe1 C1 40.7(3) . . ?
C3 Fe1 C1 69.0(3) . . ?
C5 Fe1 C1 41.2(3) . . ?
C4 Fe1 C1 69.1(3) . . ?
C6 Fe1 C1 107.5(2) . . ?
C34 Fe2 C32 67.8(3) . . ?
C34 Fe2 C37 154.7(3) . . ?
C32 Fe2 C37 108.4(3) . . ?
C34 Fe2 C38 119.7(3) . . ?
C32 Fe2 C38 125.5(3) . . ?
C37 Fe2 C38 40.6(3) . . ?
C34 Fe2 C35 40.9(3) . . ?
C32 Fe2 C35 67.9(3) . . ?
C37 Fe2 C35 163.1(3) . . ?
C38 Fe2 C35 155.0(3) . . ?
C34 Fe2 C39 107.1(3) . . ?
C32 Fe2 C39 161.7(3) . . ?
C37 Fe2 C39 68.2(3) . . ?
C38 Fe2 C39 40.3(4) . . ?
C35 Fe2 C39 120.6(3) . . ?
C34 Fe2 C33 40.8(4) . . ?
C32 Fe2 C33 40.3(3) . . ?
C37 Fe2 C33 119.9(3) . . ?
C38 Fe2 C33 106.9(3) . . ?
C35 Fe2 C33 68.7(4) . . ?
C39 Fe2 C33 124.5(3) . . ?
C34 Fe2 C40 125.7(3) . . ?
C32 Fe2 C40 156.6(3) . . ?
C37 Fe2 C40 67.8(3) . . ?
C38 Fe2 C40 67.7(3) . . ?
C35 Fe2 C40 108.6(3) . . ?
C39 Fe2 C40 40.5(3) . . ?
C33 Fe2 C40 162.2(3) . . ?
C34 Fe2 C36 162.9(3) . . ?
C32 Fe2 C36 121.0(3) . . ?
C37 Fe2 C36 40.9(3) . . ?
C38 Fe2 C36 68.9(3) . . ?
C35 Fe2 C36 125.6(3) . . ?
C39 Fe2 C36 69.1(3) . . ?
C33 Fe2 C36 155.0(3) . . ?
C40 Fe2 C36 40.8(3) . . ?
C34 Fe2 C31 69.0(3) . . ?
C32 Fe2 C31 40.8(3) . . ?
C37 Fe2 C31 125.6(3) . . ?
C38 Fe2 C31 162.6(3) . . ?
C35 Fe2 C31 40.9(3) . . ?
C39 Fe2 C31 155.8(3) . . ?
C33 Fe2 C31 69.1(3) . . ?
C40 Fe2 C31 121.2(3) . . ?
C36 Fe2 C31 107.2(3) . . ?
N2 Li1 N1 82.7(4) . . ?
N2 Li1 P2 118.4(4) . . ?
N1 Li1 P2 129.7(5) . . ?
N2 Li1 P1 118.0(4) . . ?
N1 Li1 P1 128.6(5) . . ?
P2 Li1 P1 83.7(3) . . ?
N3 Li2 N4 83.8(4) . . ?
N3 Li2 P2 127.4(5) . . ?
N4 Li2 P2 119.9(4) . . ?
N3 Li2 P1 126.0(5) . . ?
N4 Li2 P1 120.3(5) . . ?
P2 Li2 P1 84.2(3) . . ?
N3 Li2 C225 30.3(4) . . ?
N4 Li2 C225 54.4(4) . . ?
P2 Li2 C225 131.8(7) . . ?
P1 Li2 C225 143.1(7) . . ?
N5 Li3 N6 85.0(4) . . ?
N5 Li3 P3 128.0(5) . . ?
N6 Li3 P3 119.5(5) . . ?
N5 Li3 P4 124.7(5) . . ?
N6 Li3 P4 120.0(4) . . ?
P3 Li3 P4 84.2(2) . . ?
N7 Li4 N8 82.9(3) . . ?
N7 Li4 P4 118.3(4) . . ?
N8 Li4 P4 128.4(5) . . ?
N7 Li4 P3 118.5(4) . . ?
N8 Li4 P3 129.5(5) . . ?
P4 Li4 P3 83.5(2) . . ?
C22 N1 C19 112.4(6) . . ?
C22 N1 C21 107.6(6) . . ?
C19 N1 C21 108.8(6) . . ?
C22 N1 Li1 112.5(5) . . ?
C19 N1 Li1 100.2(4) . . ?
C21 N1 Li1 115.3(5) . . ?
C20 N2 C23 110.2(6) . . ?
C20 N2 C24 109.3(6) . . ?
C23 N2 C24 111.3(6) . . ?
C20 N2 Li1 106.6(4) . . ?
C23 N2 Li1 108.5(5) . . ?
C24 N2 Li1 110.9(5) . . ?
C228 N3 C225 118.5(13) . . ?
C127 N3 C125 121(2) . . ?
C228 N3 C227 107.0(11) . . ?
C225 N3 C227 103.9(12) . . ?
C127 N3 C128 97.5(19) . . ?
C125 N3 C128 98(2) . . ?
C228 N3 Li2 116.1(8) . . ?
C225 N3 Li2 103.0(9) . . ?
C127 N3 Li2 123.2(15) . . ?
C125 N3 Li2 110(2) . . ?
C227 N3 Li2 107.3(7) . . ?
C128 N3 Li2 98.5(8) . . ?
C226 N4 C230 111.4(12) . . ?
C129 N4 C126 110(2) . . ?
C226 N4 C229 108.3(12) . . ?
C230 N4 C229 108.2(10) . . ?
C129 N4 C130 113(2) . . ?
C126 N4 C130 108(2) . . ?
C226 N4 Li2 103.1(10) . . ?
C129 N4 Li2 106.6(16) . . ?
C230 N4 Li2 106.4(10) . . ?
C126 N4 Li2 103.6(19) . . ?
C229 N4 Li2 119.3(9) . . ?
C130 N4 Li2 115.8(19) . . ?
C49 N5 C52 113.4(8) . . ?
C49 N5 C51 108.3(7) . . ?
C52 N5 C51 108.3(8) . . ?
C49 N5 Li3 101.4(5) . . ?
C52 N5 Li3 116.1(6) . . ?
C51 N5 Li3 109.0(6) . . ?
C53 N6 C54 106.8(7) . . ?
C53 N6 C50 111.1(7) . . ?
C54 N6 C50 109.9(7) . . ?
C53 N6 Li3 108.7(6) . . ?
C54 N6 Li3 117.0(5) . . ?
C50 N6 Li3 103.4(5) . . ?
C57 N7 C58 110.0(7) . . ?
C57 N7 C55 108.7(6) . . ?
C58 N7 C55 110.5(6) . . ?
C57 N7 Li4 110.9(5) . . ?
C58 N7 Li4 110.8(5) . . ?
C55 N7 Li4 105.9(5) . . ?
C60 N8 C59 107.0(10) . . ?
C60 N8 C56 110.3(8) . . ?
C59 N8 C56 110.3(9) . . ?
C60 N8 Li4 116.3(6) . . ?
C59 N8 Li4 112.2(6) . . ?
C56 N8 Li4 100.6(5) . . ?
C1 P1 C11 99.5(3) . . ?
C1 P1 Li2 106.5(3) . . ?
C11 P1 Li2 126.5(3) . . ?
C1 P1 Li1 102.2(3) . . ?
C11 P1 Li1 130.5(3) . . ?
Li2 P1 Li1 88.4(3) . . ?
C6 P2 C15 99.0(3) . . ?
C6 P2 Li2 108.5(3) . . ?
C15 P2 Li2 132.2(3) . . ?
C6 P2 Li1 98.0(3) . . ?
C15 P2 Li1 125.9(3) . . ?
Li2 P2 Li1 88.6(3) . . ?
C31 P3 C41 99.0(3) . . ?
C31 P3 Li3 108.1(3) . . ?
C41 P3 Li3 132.7(3) . . ?
C31 P3 Li4 98.1(3) . . ?
C41 P3 Li4 125.3(3) . . ?
Li3 P3 Li4 88.8(3) . . ?
C36 P4 C45 99.8(3) . . ?
C36 P4 Li3 105.7(3) . . ?
C45 P4 Li3 128.8(3) . . ?
C36 P4 Li4 102.3(3) . . ?
C45 P4 Li4 128.1(3) . . ?
Li3 P4 Li4 88.8(3) . . ?

_refine_diff_density_max         0.691
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_i2112-sr
_database_code_depnum_ccdc_archive 'CCDC 1536260'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H50 Fe Li2 N4 P2'
_chemical_formula_weight         646.45

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'
Li Li -0.0003 0.0001 '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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   10.8879(8)
_cell_length_b                   12.9242(8)
_cell_length_c                   14.9695(10)
_cell_angle_alpha                101.557(5)
_cell_angle_beta                 91.535(6)
_cell_angle_gamma                111.792(5)
_cell_volume                     1904.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14521
_cell_measurement_theta_min      1.40
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9107
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix Mo HF'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 203 frames, detector distance = 133 mm
;

_diffrn_standards_decay_%        0
_diffrn_reflns_number            13776
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6666
_reflns_number_gt                5026
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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., SQUEEZE
;

_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)+(0.1143P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.0064(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6666
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1870
_refine_ls_wR_factor_gt          0.1713
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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
C1 C 0.3439(3) 0.5656(3) 0.7158(2) 0.0459(7) Uani 1 1 d . . .
C2 C 0.2637(4) 0.4515(3) 0.7205(2) 0.0544(9) Uani 1 1 d . . .
H2A H 0.1724 0.4118 0.6973 0.065 Uiso 1 1 calc R . .
C3 C 0.3420(4) 0.4069(3) 0.7651(3) 0.0592(10) Uani 1 1 d . . .
H3A H 0.3120 0.3329 0.7778 0.071 Uiso 1 1 calc R . .
C4 C 0.4721(4) 0.4906(4) 0.7875(3) 0.0614(10) Uani 1 1 d . . .
H4A H 0.5453 0.4824 0.8170 0.074 Uiso 1 1 calc R . .
C5 C 0.4746(4) 0.5881(3) 0.7588(2) 0.0540(9) Uani 1 1 d . . .
H5A H 0.5500 0.6577 0.7664 0.065 Uiso 1 1 calc R . .
C6 C 0.2570(3) 0.6548(3) 0.9244(2) 0.0440(7) Uani 1 1 d . . .
C7 C 0.1911(4) 0.5385(3) 0.9314(2) 0.0467(8) Uani 1 1 d . . .
H7A H 0.0996 0.4928 0.9125 0.056 Uiso 1 1 calc R . .
C8 C 0.2833(4) 0.5023(3) 0.9709(2) 0.0545(9) Uani 1 1 d . . .
H8A H 0.2641 0.4292 0.9839 0.065 Uiso 1 1 calc R . .
C9 C 0.4094(4) 0.5943(3) 0.9874(2) 0.0570(9) Uani 1 1 d . . .
H9A H 0.4900 0.5943 1.0133 0.068 Uiso 1 1 calc R . .
C10 C 0.3923(4) 0.6868(3) 0.9580(2) 0.0521(8) Uani 1 1 d . . .
H10A H 0.4612 0.7592 0.9605 0.063 Uiso 1 1 calc R . .
C11 C 0.3761(3) 0.6887(3) 0.5735(2) 0.0469(8) Uani 1 1 d . . .
C12 C 0.4638(3) 0.6400(3) 0.5392(2) 0.0482(8) Uani 1 1 d . . .
H12A H 0.4757 0.5832 0.5660 0.058 Uiso 1 1 calc R . .
C13 C 0.5346(4) 0.6712(3) 0.4670(2) 0.0568(9) Uani 1 1 d . . .
H13A H 0.5943 0.6362 0.4455 0.068 Uiso 1 1 calc R . .
C14 C 0.5193(4) 0.7531(3) 0.4257(2) 0.0601(10) Uani 1 1 d . . .
H14A H 0.5681 0.7750 0.3763 0.072 Uiso 1 1 calc R . .
C15 C 0.4307(4) 0.8024(3) 0.4583(3) 0.0638(10) Uani 1 1 d . . .
H15A H 0.4189 0.8589 0.4311 0.077 Uiso 1 1 calc R . .
C16 C 0.3604(4) 0.7704(3) 0.5292(2) 0.0546(9) Uani 1 1 d . . .
H16A H 0.2991 0.8042 0.5493 0.066 Uiso 1 1 calc R . .
C17 C 0.0885(3) 0.7744(3) 0.9695(2) 0.0423(7) Uani 1 1 d . . .
C18 C 0.0818(3) 0.7399(3) 1.0527(2) 0.0464(8) Uani 1 1 d . . .
H18A H 0.1328 0.6978 1.0654 0.056 Uiso 1 1 calc R . .
C19 C 0.0026(4) 0.7659(3) 1.1164(3) 0.0571(9) Uani 1 1 d . . .
H19A H 0.0008 0.7419 1.1725 0.068 Uiso 1 1 calc R . .
C20 C -0.0743(4) 0.8263(3) 1.1006(3) 0.0592(9) Uani 1 1 d . . .
H20A H -0.1286 0.8438 1.1450 0.071 Uiso 1 1 calc R . .
C21 C -0.0700(4) 0.8604(3) 1.0187(3) 0.0573(9) Uani 1 1 d . . .
H21A H -0.1225 0.9015 1.0060 0.069 Uiso 1 1 calc R . .
C22 C 0.0100(4) 0.8352(3) 0.9553(2) 0.0533(9) Uani 1 1 d . . .
H22A H 0.0119 0.8602 0.8997 0.064 Uiso 1 1 calc R . .
C23 C 0.6208(4) 1.0679(3) 0.8147(3) 0.0717(12) Uani 1 1 d . . .
H23A H 0.7058 1.1095 0.7922 0.086 Uiso 1 1 calc R . .
H23B H 0.6265 1.1027 0.8807 0.086 Uiso 1 1 calc R . .
C24 C 0.5097(4) 1.0812(4) 0.7638(3) 0.0722(12) Uani 1 1 d . . .
H24A H 0.5229 1.1631 0.7773 0.087 Uiso 1 1 calc R . .
H24B H 0.5121 1.0566 0.6970 0.087 Uiso 1 1 calc R . .
C25 C 0.6392(4) 0.9048(4) 0.7152(3) 0.0700(11) Uani 1 1 d . . .
H25A H 0.7311 0.9533 0.7095 0.084 Uiso 1 1 calc R . .
H25B H 0.5794 0.9069 0.6661 0.084 Uiso 1 1 calc R . .
H25C H 0.6320 0.8260 0.7102 0.084 Uiso 1 1 calc R . .
C26 C 0.6897(4) 0.9379(4) 0.8755(3) 0.0742(12) Uani 1 1 d . . .
H26A H 0.6706 0.9707 0.9359 0.089 Uiso 1 1 calc R . .
H26B H 0.7828 0.9799 0.8675 0.089 Uiso 1 1 calc R . .
H26C H 0.6741 0.8573 0.8712 0.089 Uiso 1 1 calc R . .
C27 C 0.2753(5) 1.0136(4) 0.7233(3) 0.0783(13) Uani 1 1 d . . .
H27A H 0.2844 0.9774 0.6611 0.094 Uiso 1 1 calc R . .
H27B H 0.2838 1.0922 0.7253 0.094 Uiso 1 1 calc R . .
H27C H 0.1878 0.9703 0.7404 0.094 Uiso 1 1 calc R . .
C28 C 0.3596(4) 1.0642(4) 0.8807(3) 0.0661(11) Uani 1 1 d . . .
H28A H 0.3772 1.1454 0.8865 0.079 Uiso 1 1 calc R . .
H28B H 0.4208 1.0561 0.9255 0.079 Uiso 1 1 calc R . .
H28C H 0.2676 1.0239 0.8920 0.079 Uiso 1 1 calc R . .
C29 C -0.2243(4) 0.4953(3) 0.6649(3) 0.0631(10) Uani 1 1 d . . .
H29A H -0.2190 0.4525 0.6033 0.076 Uiso 1 1 calc R . .
H29B H -0.3134 0.4556 0.6831 0.076 Uiso 1 1 calc R . .
C30 C -0.2086(4) 0.6115(4) 0.6599(3) 0.0730(12) Uani 1 1 d . . .
H30A H -0.2232 0.6517 0.7198 0.088 Uiso 1 1 calc R . .
H30B H -0.2773 0.6073 0.6130 0.088 Uiso 1 1 calc R . .
C31 C -0.1098(5) 0.3830(4) 0.7094(3) 0.0718(11) Uani 1 1 d . . .
H31A H -0.0797 0.3711 0.6485 0.086 Uiso 1 1 calc R . .
H31B H -0.1968 0.3226 0.7098 0.086 Uiso 1 1 calc R . .
H31C H -0.0453 0.3808 0.7552 0.086 Uiso 1 1 calc R . .
C32 C -0.1594(4) 0.5135(4) 0.8243(3) 0.0630(10) Uani 1 1 d . . .
H32A H -0.2406 0.4490 0.8290 0.076 Uiso 1 1 calc R . .
H32B H -0.1759 0.5843 0.8376 0.076 Uiso 1 1 calc R . .
H32C H -0.0876 0.5197 0.8685 0.076 Uiso 1 1 calc R . .
C33 C -0.0589(6) 0.6429(6) 0.5420(3) 0.1012(18) Uani 1 1 d . . .
H33A H -0.1330 0.6423 0.5030 0.121 Uiso 1 1 calc R . .
H33B H -0.0582 0.5658 0.5308 0.121 Uiso 1 1 calc R . .
H33C H 0.0252 0.6960 0.5274 0.121 Uiso 1 1 calc R . .
C34 C -0.0674(6) 0.7963(4) 0.6528(4) 0.0957(17) Uani 1 1 d . . .
H34A H -0.0842 0.8202 0.7161 0.115 Uiso 1 1 calc R . .
H34B H -0.1347 0.8005 0.6104 0.115 Uiso 1 1 calc R . .
H34C H 0.0212 0.8471 0.6429 0.115 Uiso 1 1 calc R . .
Li1 Li 0.3854(6) 0.8541(5) 0.7956(4) 0.0522(13) Uani 1 1 d . . .
Li2 Li 0.0531(6) 0.6376(5) 0.7217(4) 0.0510(13) Uani 1 1 d . . .
N1 N 0.6024(3) 0.9468(3) 0.8036(2) 0.0563(8) Uani 1 1 d . . .
N2 N 0.3796(3) 1.0149(3) 0.7879(2) 0.0533(7) Uani 1 1 d . . .
N3 N -0.1210(3) 0.4947(3) 0.7315(2) 0.0535(7) Uani 1 1 d . . .
N4 N -0.0744(3) 0.6789(3) 0.6363(2) 0.0584(8) Uani 1 1 d . . .
P1 P 0.28801(9) 0.66530(8) 0.67332(6) 0.0462(3) Uani 1 1 d . . .
P2 P 0.18761(9) 0.74539(7) 0.87965(6) 0.0449(2) Uani 1 1 d . . .
Fe1 Fe 0.34068(5) 0.54842(4) 0.85083(3) 0.0438(2) 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
C1 C2 1.426(5) . ?
C1 C5 1.447(5) . ?
C1 P1 1.824(3) . ?
C1 Fe1 2.077(3) . ?
C2 C3 1.412(5) . ?
C2 Fe1 2.058(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.408(6) . ?
C3 Fe1 2.018(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.402(5) . ?
C4 Fe1 2.022(4) . ?
C4 H4A 0.9500 . ?
C5 Fe1 2.030(4) . ?
C5 H5A 0.9500 . ?
C6 C10 1.421(5) . ?
C6 C7 1.432(5) . ?
C6 P2 1.826(3) . ?
C6 Fe1 2.076(3) . ?
C7 C8 1.416(5) . ?
C7 Fe1 2.034(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.419(5) . ?
C8 Fe1 2.047(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.425(5) . ?
C9 Fe1 2.048(4) . ?
C9 H9A 0.9500 . ?
C10 Fe1 2.036(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(5) . ?
C11 C16 1.411(5) . ?
C11 P1 1.812(4) . ?
C12 C13 1.384(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.390(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.366(5) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C22 1.396(4) . ?
C17 C18 1.399(4) . ?
C17 P2 1.815(3) . ?
C18 C19 1.377(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.383(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.377(5) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 N1 1.476(5) . ?
C23 C24 1.494(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N2 1.457(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N1 1.453(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N1 1.467(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N2 1.464(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N2 1.465(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.466(6) . ?
C29 N3 1.486(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N4 1.491(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N3 1.467(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N3 1.461(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N4 1.432(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N4 1.461(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Li1 N2 2.129(7) . ?
Li1 N1 2.203(7) . ?
Li1 P1 2.571(6) . ?
Li1 P2 2.608(6) . ?
Li2 N3 2.133(6) . ?
Li2 N4 2.139(6) . ?
Li2 P2 2.579(5) . ?
Li2 P1 2.591(6) . ?

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 C5 105.6(3) . . ?
C2 C1 P1 126.5(3) . . ?
C5 C1 P1 127.7(3) . . ?
C2 C1 Fe1 69.10(19) . . ?
C5 C1 Fe1 67.66(19) . . ?
P1 C1 Fe1 123.70(18) . . ?
C3 C2 C1 108.9(3) . . ?
C3 C2 Fe1 68.2(2) . . ?
C1 C2 Fe1 70.6(2) . . ?
C3 C2 H2A 125.6 . . ?
C1 C2 H2A 125.6 . . ?
Fe1 C2 H2A 127.2 . . ?
C4 C3 C2 108.5(3) . . ?
C4 C3 Fe1 69.8(2) . . ?
C2 C3 Fe1 71.2(2) . . ?
C4 C3 H3A 125.7 . . ?
C2 C3 H3A 125.7 . . ?
Fe1 C3 H3A 124.9 . . ?
C5 C4 C3 107.9(3) . . ?
C5 C4 Fe1 70.1(2) . . ?
C3 C4 Fe1 69.5(2) . . ?
C5 C4 H4A 126.0 . . ?
C3 C4 H4A 126.0 . . ?
Fe1 C4 H4A 126.0 . . ?
C4 C5 C1 109.1(3) . . ?
C4 C5 Fe1 69.4(2) . . ?
C1 C5 Fe1 71.1(2) . . ?
C4 C5 H5A 125.5 . . ?
C1 C5 H5A 125.5 . . ?
Fe1 C5 H5A 125.6 . . ?
C10 C6 C7 105.6(3) . . ?
C10 C6 P2 125.7(3) . . ?
C7 C6 P2 128.7(2) . . ?
C10 C6 Fe1 68.3(2) . . ?
C7 C6 Fe1 68.0(2) . . ?
P2 C6 Fe1 126.85(17) . . ?
C8 C7 C6 109.5(3) . . ?
C8 C7 Fe1 70.2(2) . . ?
C6 C7 Fe1 71.2(2) . . ?
C8 C7 H7A 125.2 . . ?
C6 C7 H7A 125.2 . . ?
Fe1 C7 H7A 125.0 . . ?
C7 C8 C9 107.9(3) . . ?
C7 C8 Fe1 69.22(19) . . ?
C9 C8 Fe1 69.8(2) . . ?
C7 C8 H8A 126.1 . . ?
C9 C8 H8A 126.1 . . ?
Fe1 C8 H8A 126.5 . . ?
C8 C9 C10 107.1(3) . . ?
C8 C9 Fe1 69.7(2) . . ?
C10 C9 Fe1 69.1(2) . . ?
C8 C9 H9A 126.5 . . ?
C10 C9 H9A 126.5 . . ?
Fe1 C9 H9A 126.3 . . ?
C6 C10 C9 109.9(3) . . ?
C6 C10 Fe1 71.3(2) . . ?
C9 C10 Fe1 70.1(2) . . ?
C6 C10 H10A 125.0 . . ?
C9 C10 H10A 125.0 . . ?
Fe1 C10 H10A 125.2 . . ?
C12 C11 C16 116.1(3) . . ?
C12 C11 P1 126.8(3) . . ?
C16 C11 P1 116.9(3) . . ?
C13 C12 C11 122.1(3) . . ?
C13 C12 H12A 118.9 . . ?
C11 C12 H12A 118.9 . . ?
C12 C13 C14 120.6(4) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C13 C14 C15 118.3(3) . . ?
C13 C14 H14A 120.8 . . ?
C15 C14 H14A 120.8 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C11 122.1(4) . . ?
C15 C16 H16A 118.9 . . ?
C11 C16 H16A 118.9 . . ?
C22 C17 C18 116.1(3) . . ?
C22 C17 P2 118.1(2) . . ?
C18 C17 P2 125.8(3) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 H19A 119.3 . . ?
C20 C19 H19A 119.3 . . ?
C21 C20 C19 118.3(4) . . ?
C21 C20 H20A 120.9 . . ?
C19 C20 H20A 120.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C17 122.7(3) . . ?
C21 C22 H22A 118.7 . . ?
C17 C22 H22A 118.7 . . ?
N1 C23 C24 112.2(3) . . ?
N1 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N1 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N2 C24 C23 112.6(3) . . ?
N2 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
N2 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N3 112.2(3) . . ?
C30 C29 H29A 109.2 . . ?
N3 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
N3 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 N4 112.6(4) . . ?
C29 C30 H30A 109.1 . . ?
N4 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
N4 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 Li1 N1 83.7(2) . . ?
N2 Li1 P1 127.5(3) . . ?
N1 Li1 P1 115.3(3) . . ?
N2 Li1 P2 109.6(3) . . ?
N1 Li1 P2 146.1(3) . . ?
P1 Li1 P2 81.99(17) . . ?
N3 Li2 N4 85.8(2) . . ?
N3 Li2 P2 112.1(2) . . ?
N4 Li2 P2 131.3(3) . . ?
N3 Li2 P1 135.4(3) . . ?
N4 Li2 P1 117.1(3) . . ?
P2 Li2 P1 82.16(16) . . ?
C25 N1 C26 108.2(3) . . ?
C25 N1 C23 110.3(3) . . ?
C26 N1 C23 108.8(3) . . ?
C25 N1 Li1 105.4(3) . . ?
C26 N1 Li1 119.4(3) . . ?
C23 N1 Li1 104.6(3) . . ?
C24 N2 C27 109.5(3) . . ?
C24 N2 C28 111.3(3) . . ?
C27 N2 C28 108.3(3) . . ?
C24 N2 Li1 105.6(3) . . ?
C27 N2 Li1 117.1(3) . . ?
C28 N2 Li1 104.8(3) . . ?
C32 N3 C31 108.7(3) . . ?
C32 N3 C29 109.8(3) . . ?
C31 N3 C29 109.2(3) . . ?
C32 N3 Li2 109.0(3) . . ?
C31 N3 Li2 115.7(3) . . ?
C29 N3 Li2 104.5(3) . . ?
C33 N4 C34 108.6(4) . . ?
C33 N4 C30 112.3(4) . . ?
C34 N4 C30 104.7(4) . . ?
C33 N4 Li2 109.7(3) . . ?
C34 N4 Li2 119.4(3) . . ?
C30 N4 Li2 101.9(3) . . ?
C11 P1 C1 103.68(16) . . ?
C11 P1 Li1 106.85(18) . . ?
C1 P1 Li1 105.63(17) . . ?
C11 P1 Li2 138.19(16) . . ?
C1 P1 Li2 108.67(17) . . ?
Li1 P1 Li2 89.32(19) . . ?
C17 P2 C6 101.67(15) . . ?
C17 P2 Li2 114.49(17) . . ?
C6 P2 Li2 109.83(17) . . ?
C17 P2 Li1 140.02(17) . . ?
C6 P2 Li1 99.86(18) . . ?
Li2 P2 Li1 88.78(18) . . ?
C3 Fe1 C4 40.78(17) . . ?
C3 Fe1 C5 68.28(16) . . ?
C4 Fe1 C5 40.48(15) . . ?
C3 Fe1 C7 120.62(16) . . ?
C4 Fe1 C7 153.92(15) . . ?
C5 Fe1 C7 165.05(13) . . ?
C3 Fe1 C10 160.97(16) . . ?
C4 Fe1 C10 124.22(17) . . ?
C5 Fe1 C10 107.77(16) . . ?
C7 Fe1 C10 67.86(14) . . ?
C3 Fe1 C8 106.34(15) . . ?
C4 Fe1 C8 117.91(15) . . ?
C5 Fe1 C8 152.72(15) . . ?
C7 Fe1 C8 40.59(13) . . ?
C10 Fe1 C8 68.14(15) . . ?
C3 Fe1 C9 123.26(15) . . ?
C4 Fe1 C9 104.81(16) . . ?
C5 Fe1 C9 118.49(16) . . ?
C7 Fe1 C9 68.29(15) . . ?
C10 Fe1 C9 40.83(14) . . ?
C8 Fe1 C9 40.55(15) . . ?
C3 Fe1 C2 40.53(15) . . ?
C4 Fe1 C2 68.25(16) . . ?
C5 Fe1 C2 68.07(15) . . ?
C7 Fe1 C2 109.99(15) . . ?
C10 Fe1 C2 157.06(14) . . ?
C8 Fe1 C2 126.17(15) . . ?
C9 Fe1 C2 161.55(15) . . ?
C3 Fe1 C1 68.61(14) . . ?
C4 Fe1 C1 68.94(14) . . ?
C5 Fe1 C1 41.23(13) . . ?
C7 Fe1 C1 127.70(13) . . ?
C10 Fe1 C1 121.56(14) . . ?
C8 Fe1 C1 163.92(15) . . ?
C9 Fe1 C1 155.02(15) . . ?
C2 Fe1 C1 40.34(13) . . ?
C3 Fe1 C6 156.48(16) . . ?
C4 Fe1 C6 162.26(16) . . ?
C5 Fe1 C6 126.76(14) . . ?
C7 Fe1 C6 40.76(13) . . ?
C10 Fe1 C6 40.41(13) . . ?
C8 Fe1 C6 68.67(13) . . ?
C9 Fe1 C6 68.78(14) . . ?
C2 Fe1 C6 122.78(14) . . ?
C1 Fe1 C6 109.49(13) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.076

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.500 205 52 ' '
2 0.317 0.317 0.083 7 0 ' '
3 0.683 0.683 0.917 7 0 ' '
_platon_squeeze_details          
;
;


####################################################################### 
# 
# 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_i2175
_database_code_depnum_ccdc_archive 'CCDC 1536269'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H46 Fe2 Ni3 P4'
_chemical_formula_sum            'C54 H46 Fe2 Ni3 P4'
_chemical_formula_weight         1106.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.126(3)
_cell_length_b                   11.395(3)
_cell_length_c                   12.124(3)
_cell_angle_alpha                103.436(19)
_cell_angle_beta                 106.865(19)
_cell_angle_gamma                115.180(18)
_cell_volume                     1104.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6260
_cell_measurement_theta_min      1.93
_cell_measurement_theta_max      25.87

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             566
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.080
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7075
_exptl_absorpt_correction_T_max  0.8643
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix Mo HF'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 190 frames, detector distance = 133 mm
;

_diffrn_reflns_number            7162
_diffrn_reflns_av_unetI/netI     0.1557
_diffrn_reflns_av_R_equivalents  0.1826
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             3832
_reflns_number_gt                2173
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.2000P)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         3832
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1853
_refine_ls_R_factor_gt           0.1439
_refine_ls_wR_factor_ref         0.4285
_refine_ls_wR_factor_gt          0.3669
_refine_ls_goodness_of_fit_ref   1.398
_refine_ls_restrained_S_all      1.398
_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
C1 C -0.1293(18) 0.7305(14) 1.0012(14) 0.072(4) Uani 1 1 d . . . . .
C2 C -0.3026(17) 0.6328(16) 0.9642(12) 0.072(4) Uani 1 1 d . . . . .
H2A H -0.3616 0.5331 0.9154 0.086 Uiso 1 1 calc R U . . .
C3 C -0.3673(19) 0.7070(17) 1.0106(14) 0.081(4) Uani 1 1 d . . . . .
H3A H -0.4763 0.6669 0.9998 0.098 Uiso 1 1 calc R U . . .
C4 C -0.243(2) 0.852(2) 1.0765(15) 0.086(4) Uani 1 1 d . . . . .
H4A H -0.2537 0.9272 1.1177 0.103 Uiso 1 1 calc R U . . .
C5 C -0.1032(19) 0.8653(16) 1.0702(13) 0.074(4) Uani 1 1 d . . . . .
H5A H -0.0022 0.9531 1.1072 0.088 Uiso 1 1 calc R U . . .
C6 C -0.0235(18) 0.6875(16) 1.2546(13) 0.075(4) Uani 1 1 d . . . . .
C7 C -0.1902(19) 0.5848(18) 1.2255(15) 0.081(4) Uani 1 1 d . . . . .
H7A H -0.2460 0.4847 1.1804 0.097 Uiso 1 1 calc R U . . .
C8 C -0.256(2) 0.662(2) 1.2777(15) 0.091(5) Uani 1 1 d . . . . .
H8A H -0.3641 0.6224 1.2696 0.109 Uiso 1 1 calc R U . . .
C9 C -0.130(2) 0.809(2) 1.3429(14) 0.094(5) Uani 1 1 d . . . . .
H9A H -0.1383 0.8823 1.3899 0.113 Uiso 1 1 calc R U . . .
C10 C 0.009(2) 0.8273(18) 1.3272(12) 0.082(4) Uani 1 1 d . . . . .
H10A H 0.1076 0.9157 1.3584 0.098 Uiso 1 1 calc R U . . .
C11 C 0.0238(19) 0.7306(14) 0.8452(13) 0.072(4) Uani 1 1 d . . . . .
C12 C -0.0870(18) 0.7491(15) 0.7704(14) 0.076(4) Uani 1 1 d . . . . .
H12A H -0.1750 0.7401 0.7888 0.091 Uiso 1 1 calc R U . . .
C13 C -0.078(2) 0.7809(17) 0.6674(14) 0.082(4) Uani 1 1 d . . . . .
H13A H -0.1578 0.7933 0.6160 0.098 Uiso 1 1 calc R U . . .
C14 C 0.057(2) 0.7939(18) 0.6429(14) 0.087(5) Uani 1 1 d . . . . .
H14A H 0.0682 0.8168 0.5743 0.105 Uiso 1 1 calc R U . . .
C15 C 0.166(2) 0.7747(16) 0.7135(13) 0.082(4) Uani 1 1 d . . . . .
H15A H 0.2543 0.7832 0.6957 0.098 Uiso 1 1 calc R U . . .
C16 C 0.1502(19) 0.7420(15) 0.8145(14) 0.075(4) Uani 1 1 d . . . . .
H16A H 0.2281 0.7268 0.8642 0.090 Uiso 1 1 calc R U . . .
C17 C 0.2197(16) 0.6259(15) 1.3287(14) 0.076(4) Uani 1 1 d . . . . .
C18 C 0.3644(17) 0.6405(16) 1.3386(14) 0.074(4) Uani 1 1 d . . . . .
H18A H 0.4002 0.6583 1.2767 0.088 Uiso 1 1 calc R U . . .
C19 C 0.460(2) 0.6291(17) 1.4405(16) 0.089(5) Uani 1 1 d . . . . .
H19A H 0.5614 0.6415 1.4476 0.107 Uiso 1 1 calc R U . . .
C20 C 0.411(2) 0.6006(18) 1.5297(15) 0.084(4) Uani 1 1 d . . . . .
H20A H 0.4761 0.5941 1.5992 0.100 Uiso 1 1 calc R U . . .
C21 C 0.265(2) 0.5821(17) 1.5151(14) 0.081(4) Uani 1 1 d . . . . .
H21A H 0.2281 0.5581 1.5747 0.097 Uiso 1 1 calc R U . . .
C22 C 0.1680(18) 0.5953(15) 1.4211(14) 0.073(4) Uani 1 1 d . . . . .
H22A H 0.0681 0.5843 1.4174 0.087 Uiso 1 1 calc R U . . .
C23 C 0.399(3) 1.038(2) 1.287(3) 0.124(8) Uani 1 1 d . . . . .
H23A H 0.3762 1.0936 1.3408 0.148 Uiso 1 1 calc R U . . .
C24 C 0.374(2) 1.023(3) 1.162(4) 0.153(13) Uani 1 1 d . . . . .
H24A H 0.3220 1.0578 1.1127 0.183 Uiso 1 1 calc R U . . .
C25 C 0.446(2) 0.942(2) 1.1276(16) 0.107(7) Uani 1 1 d . . . . .
H25A H 0.4529 0.9164 1.0503 0.128 Uiso 1 1 calc R U . . .
C26 C 0.499(2) 0.912(2) 1.2248(19) 0.105(6) Uani 1 1 d . . . . .
H26A H 0.5552 0.8632 1.2289 0.126 Uiso 1 1 calc R U . . .
C27 C 0.461(2) 0.9609(19) 1.3175(17) 0.096(6) Uani 1 1 d . . . . .
H27A H 0.4755 0.9429 1.3915 0.115 Uiso 1 1 calc R U . . .
P1 P 0.0166(5) 0.6916(4) 0.9816(3) 0.0671(10) Uani 1 1 d . . . . .
P2 P 0.1045(5) 0.6492(4) 1.1994(4) 0.0714(10) Uani 1 1 d . . . . .
Fe1 Fe -0.1775(3) 0.7354(2) 1.15510(19) 0.0734(7) Uani 1 1 d . . . . .
Ni1 Ni 0.0000 0.5000 1.0000 0.0676(8) Uani 1 2 d S . P . .
Ni2 Ni 0.2441(2) 0.81901(19) 1.15271(17) 0.0729(7) 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
C1 C5 1.43(2) . ?
C1 C2 1.47(2) . ?
C1 P1 1.775(16) . ?
C1 Fe1 2.056(15) . ?
C2 C3 1.39(2) . ?
C2 Fe1 2.027(13) . ?
C2 H2A 0.9500 . ?
C3 C4 1.41(2) . ?
C3 Fe1 2.030(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.39(2) . ?
C4 Fe1 2.024(18) . ?
C4 H4A 0.9500 . ?
C5 Fe1 2.007(13) . ?
C5 H5A 0.9500 . ?
C6 C7 1.46(2) . ?
C6 C10 1.47(2) . ?
C6 P2 1.780(16) . ?
C6 Fe1 2.031(15) . ?
C7 C8 1.45(2) . ?
C7 Fe1 2.061(16) . ?
C7 H7A 0.9500 . ?
C8 C9 1.42(3) . ?
C8 Fe1 2.059(15) . ?
C8 H8A 0.9500 . ?
C9 C10 1.41(2) . ?
C9 Fe1 2.062(15) . ?
C9 H9A 0.9500 . ?
C10 Fe1 2.008(15) . ?
C10 H10A 0.9500 . ?
C11 C12 1.35(2) . ?
C11 C16 1.40(2) . ?
C11 P1 1.822(14) . ?
C12 C13 1.39(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.44(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.32(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.39(2) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.37(2) . ?
C17 C22 1.42(2) . ?
C17 P2 1.812(18) . ?
C18 C19 1.40(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.36(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.34(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.36(2) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C27 1.33(3) . ?
C23 C24 1.42(4) . ?
C23 Ni2 2.153(18) . ?
C23 H23A 0.9500 . ?
C24 C25 1.45(4) . ?
C24 Ni2 2.080(18) . ?
C24 H24A 0.9500 . ?
C25 C26 1.34(3) . ?
C25 Ni2 2.085(16) . ?
C25 H25A 0.9500 . ?
C26 C27 1.37(3) . ?
C26 Ni2 2.12(2) . ?
C26 H26A 0.9500 . ?
C27 Ni2 2.086(16) . ?
C27 H27A 0.9500 . ?
P1 Ni2 2.168(4) . ?
P1 Ni1 2.186(4) . ?
P2 Ni2 2.170(4) . ?
P2 Ni1 2.220(4) . ?
Ni1 P1 2.186(4) 2_567 ?
Ni1 P2 2.220(4) 2_567 ?

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
C5 C1 C2 102.1(13) . . ?
C5 C1 P1 128.2(11) . . ?
C2 C1 P1 129.4(11) . . ?
C5 C1 Fe1 67.5(8) . . ?
C2 C1 Fe1 67.8(8) . . ?
P1 C1 Fe1 122.4(8) . . ?
C3 C2 C1 110.4(13) . . ?
C3 C2 Fe1 70.1(9) . . ?
C1 C2 Fe1 69.9(8) . . ?
C3 C2 H2A 124.8 . . ?
C1 C2 H2A 124.8 . . ?
Fe1 C2 H2A 126.8 . . ?
C2 C3 C4 108.1(15) . . ?
C2 C3 Fe1 69.9(9) . . ?
C4 C3 Fe1 69.4(9) . . ?
C2 C3 H3A 125.9 . . ?
C4 C3 H3A 125.9 . . ?
Fe1 C3 H3A 126.3 . . ?
C5 C4 C3 107.6(15) . . ?
C5 C4 Fe1 69.2(9) . . ?
C3 C4 Fe1 69.9(11) . . ?
C5 C4 H4A 126.2 . . ?
C3 C4 H4A 126.2 . . ?
Fe1 C4 H4A 126.3 . . ?
C4 C5 C1 111.9(15) . . ?
C4 C5 Fe1 70.5(9) . . ?
C1 C5 Fe1 71.2(8) . . ?
C4 C5 H5A 124.1 . . ?
C1 C5 H5A 124.1 . . ?
Fe1 C5 H5A 125.9 . . ?
C7 C6 C10 105.9(14) . . ?
C7 C6 P2 125.9(12) . . ?
C10 C6 P2 127.9(12) . . ?
C7 C6 Fe1 70.2(9) . . ?
C10 C6 Fe1 67.9(9) . . ?
P2 C6 Fe1 122.2(7) . . ?
C8 C7 C6 108.2(15) . . ?
C8 C7 Fe1 69.2(10) . . ?
C6 C7 Fe1 68.0(9) . . ?
C8 C7 H7A 125.9 . . ?
C6 C7 H7A 125.9 . . ?
Fe1 C7 H7A 128.4 . . ?
C9 C8 C7 107.5(15) . . ?
C9 C8 Fe1 69.9(10) . . ?
C7 C8 Fe1 69.4(9) . . ?
C9 C8 H8A 126.3 . . ?
C7 C8 H8A 126.3 . . ?
Fe1 C8 H8A 126.0 . . ?
C10 C9 C8 109.6(16) . . ?
C10 C9 Fe1 67.7(8) . . ?
C8 C9 Fe1 69.6(9) . . ?
C10 C9 H9A 125.2 . . ?
C8 C9 H9A 125.2 . . ?
Fe1 C9 H9A 129.1 . . ?
C9 C10 C6 108.7(16) . . ?
C9 C10 Fe1 71.8(10) . . ?
C6 C10 Fe1 69.5(8) . . ?
C9 C10 H10A 125.6 . . ?
C6 C10 H10A 125.6 . . ?
Fe1 C10 H10A 124.6 . . ?
C12 C11 C16 117.2(13) . . ?
C12 C11 P1 123.9(12) . . ?
C16 C11 P1 118.9(13) . . ?
C11 C12 C13 123.1(15) . . ?
C11 C12 H12A 118.4 . . ?
C13 C12 H12A 118.4 . . ?
C12 C13 C14 116.7(15) . . ?
C12 C13 H13A 121.7 . . ?
C14 C13 H13A 121.7 . . ?
C15 C14 C13 121.5(16) . . ?
C15 C14 H14A 119.3 . . ?
C13 C14 H14A 119.3 . . ?
C14 C15 C16 119.3(17) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C15 C16 C11 122.3(16) . . ?
C15 C16 H16A 118.9 . . ?
C11 C16 H16A 118.9 . . ?
C18 C17 C22 118.5(15) . . ?
C18 C17 P2 118.4(12) . . ?
C22 C17 P2 123.2(11) . . ?
C17 C18 C19 119.9(15) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C20 C19 C18 121.5(17) . . ?
C20 C19 H19A 119.2 . . ?
C18 C19 H19A 119.2 . . ?
C21 C20 C19 117.3(16) . . ?
C21 C20 H20A 121.4 . . ?
C19 C20 H20A 121.4 . . ?
C20 C21 C22 124.7(16) . . ?
C20 C21 H21A 117.6 . . ?
C22 C21 H21A 117.6 . . ?
C21 C22 C17 118.1(14) . . ?
C21 C22 H22A 121.0 . . ?
C17 C22 H22A 121.0 . . ?
C27 C23 C24 109(2) . . ?
C27 C23 Ni2 69.0(10) . . ?
C24 C23 Ni2 67.7(11) . . ?
C27 C23 H23A 125.5 . . ?
C24 C23 H23A 125.5 . . ?
Ni2 C23 H23A 129.4 . . ?
C23 C24 C25 104(2) . . ?
C23 C24 Ni2 73.3(11) . . ?
C25 C24 Ni2 69.8(11) . . ?
C23 C24 H24A 127.9 . . ?
C25 C24 H24A 127.9 . . ?
Ni2 C24 H24A 121.1 . . ?
C26 C25 C24 107(2) . . ?
C26 C25 Ni2 72.7(11) . . ?
C24 C25 Ni2 69.4(11) . . ?
C26 C25 H25A 126.5 . . ?
C24 C25 H25A 126.5 . . ?
Ni2 C25 H25A 123.0 . . ?
C25 C26 C27 110(2) . . ?
C25 C26 Ni2 70.2(12) . . ?
C27 C26 Ni2 69.9(11) . . ?
C25 C26 H26A 124.9 . . ?
C27 C26 H26A 124.9 . . ?
Ni2 C26 H26A 126.6 . . ?
C23 C27 C26 109(2) . . ?
C23 C27 Ni2 74.5(12) . . ?
C26 C27 Ni2 72.2(11) . . ?
C23 C27 H27A 125.5 . . ?
C26 C27 H27A 125.5 . . ?
Ni2 C27 H27A 119.6 . . ?
C1 P1 C11 100.8(7) . . ?
C1 P1 Ni2 110.6(5) . . ?
C11 P1 Ni2 115.4(5) . . ?
C1 P1 Ni1 117.7(5) . . ?
C11 P1 Ni1 123.6(5) . . ?
Ni2 P1 Ni1 89.05(16) . . ?
C6 P2 C17 102.4(7) . . ?
C6 P2 Ni2 109.6(5) . . ?
C17 P2 Ni2 116.3(5) . . ?
C6 P2 Ni1 119.1(5) . . ?
C17 P2 Ni1 121.1(5) . . ?
Ni2 P2 Ni1 88.13(15) . . ?
C5 Fe1 C10 105.2(7) . . ?
C5 Fe1 C4 40.3(6) . . ?
C10 Fe1 C4 121.3(8) . . ?
C5 Fe1 C2 68.1(6) . . ?
C10 Fe1 C2 158.1(6) . . ?
C4 Fe1 C2 68.0(7) . . ?
C5 Fe1 C3 68.0(6) . . ?
C10 Fe1 C3 158.9(7) . . ?
C4 Fe1 C3 40.7(7) . . ?
C2 Fe1 C3 40.0(6) . . ?
C5 Fe1 C6 119.8(6) . . ?
C10 Fe1 C6 42.6(6) . . ?
C4 Fe1 C6 156.9(7) . . ?
C2 Fe1 C6 121.0(6) . . ?
C3 Fe1 C6 158.3(7) . . ?
C5 Fe1 C1 41.3(6) . . ?
C10 Fe1 C1 118.9(7) . . ?
C4 Fe1 C1 70.0(6) . . ?
C2 Fe1 C1 42.3(6) . . ?
C3 Fe1 C1 70.2(6) . . ?
C6 Fe1 C1 101.8(6) . . ?
C5 Fe1 C8 159.4(7) . . ?
C10 Fe1 C8 69.4(7) . . ?
C4 Fe1 C8 124.4(7) . . ?
C2 Fe1 C8 124.0(7) . . ?
C3 Fe1 C8 109.5(7) . . ?
C6 Fe1 C8 70.4(7) . . ?
C1 Fe1 C8 158.8(7) . . ?
C5 Fe1 C7 157.3(6) . . ?
C10 Fe1 C7 70.0(7) . . ?
C4 Fe1 C7 160.8(7) . . ?
C2 Fe1 C7 107.6(7) . . ?
C3 Fe1 C7 124.0(7) . . ?
C6 Fe1 C7 41.7(6) . . ?
C1 Fe1 C7 120.2(6) . . ?
C8 Fe1 C7 41.3(7) . . ?
C5 Fe1 C9 123.0(8) . . ?
C10 Fe1 C9 40.5(7) . . ?
C4 Fe1 C9 109.1(7) . . ?
C2 Fe1 C9 160.5(7) . . ?
C3 Fe1 C9 125.2(7) . . ?
C6 Fe1 C9 69.6(7) . . ?
C1 Fe1 C9 156.7(7) . . ?
C8 Fe1 C9 40.4(8) . . ?
C7 Fe1 C9 68.5(8) . . ?
P1 Ni1 P1 180.0 . 2_567 ?
P1 Ni1 P2 102.59(14) . 2_567 ?
P1 Ni1 P2 77.41(14) 2_567 2_567 ?
P1 Ni1 P2 77.41(14) . . ?
P1 Ni1 P2 102.59(14) 2_567 . ?
P2 Ni1 P2 180.00(14) 2_567 . ?
C24 Ni2 C25 40.8(10) . . ?
C24 Ni2 C27 64.9(10) . . ?
C25 Ni2 C27 64.2(7) . . ?
C24 Ni2 C26 64.6(9) . . ?
C25 Ni2 C26 37.1(8) . . ?
C27 Ni2 C26 38.0(7) . . ?
C24 Ni2 C23 39.0(11) . . ?
C25 Ni2 C23 64.6(9) . . ?
C27 Ni2 C23 36.5(9) . . ?
C26 Ni2 C23 61.9(9) . . ?
C24 Ni2 P1 109.8(8) . . ?
C25 Ni2 P1 114.4(5) . . ?
C27 Ni2 P1 173.7(7) . . ?
C26 Ni2 P1 144.2(6) . . ?
C23 Ni2 P1 137.1(8) . . ?
C24 Ni2 P2 159.5(12) . . ?
C25 Ni2 P2 153.1(8) . . ?
C27 Ni2 P2 105.1(5) . . ?
C26 Ni2 P2 119.4(6) . . ?
C23 Ni2 P2 122.5(9) . . ?
P1 Ni2 P2 78.87(15) . . ?

_refine_diff_density_max         1.472
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.242

####################################################################### 
# 
# 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_i2185
_database_code_depnum_ccdc_archive 'CCDC 1536268'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H86 Fe2 Ni4 O2 P4'
_chemical_formula_weight         1357.74

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'
Fe Fe 0.3463 0.8444 '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'
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                   14.0188(8)
_cell_length_b                   10.6198(5)
_cell_length_c                   20.1658(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.178(5)
_cell_angle_gamma                90
_cell_volume                     2984.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7195
_cell_measurement_theta_min      1.46
_cell_measurement_theta_max      24.82

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             1420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.860
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_T_max  0.9595
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix Mo HF'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 138 frames, detector distance = 133 mm
;
_diffrn_reflns_number            13143
_diffrn_reflns_av_unetI/netI     0.1261
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.032
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5250
_reflns_number_gt                2763
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0563P)²+20.8253P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5250
_refine_ls_number_parameters     350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_ref         0.2120
_refine_ls_wR_factor_gt          0.1681
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_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
C1 C 0.3279(8) 0.3745(11) 0.1555(5) 0.042(3) Uani 1 1 d . . . . .
C2 C 0.2490(8) 0.3781(13) 0.1961(5) 0.049(3) Uani 1 1 d . . . . .
H2A H 0.2174 0.3066 0.2118 0.059 Uiso 1 1 calc R U . . .
C3 C 0.2265(10) 0.5039(13) 0.2086(6) 0.056(3) Uani 1 1 d . . . . .
H3A H 0.1773 0.5312 0.2343 0.067 Uiso 1 1 calc R U . . .
C4 C 0.2884(9) 0.5837(12) 0.1772(6) 0.054(3) Uani 1 1 d . . . . .
H4A H 0.2888 0.6731 0.1786 0.065 Uiso 1 1 calc R U . . .
C5 C 0.3502(9) 0.5061(12) 0.1429(5) 0.053(3) Uani 1 1 d . . . . .
H5A H 0.3977 0.5351 0.1164 0.063 Uiso 1 1 calc R U . . .
C6 C 0.1841(8) 0.3710(10) 0.0235(5) 0.040(3) Uani 1 1 d . . . . .
C7 C 0.1009(8) 0.3777(12) 0.0600(6) 0.051(3) Uani 1 1 d . . . . .
H7A H 0.0683 0.3075 0.0761 0.061 Uiso 1 1 calc R U . . .
C8 C 0.0762(9) 0.5030(12) 0.0676(6) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.0241 0.5322 0.0899 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1409(10) 0.5801(14) 0.0369(6) 0.062(4) Uani 1 1 d . . . . .
H9A H 0.1404 0.6695 0.0356 0.075 Uiso 1 1 calc R U . . .
C10 C 0.2061(9) 0.5006(11) 0.0088(5) 0.049(3) Uani 1 1 d . . . . .
H10A H 0.2564 0.5276 -0.0159 0.059 Uiso 1 1 calc R U . . .
C11 C 0.4781(8) 0.1966(11) 0.1809(5) 0.046(3) Uani 1 1 d . . . . .
C12 C 0.5469(9) 0.3055(14) 0.1938(6) 0.067(4) Uani 1 1 d . . . . .
H12A H 0.6029 0.2781 0.2236 0.081 Uiso 1 1 calc R U . . .
H12B H 0.5148 0.3746 0.2148 0.081 Uiso 1 1 calc R U . . .
H12C H 0.5676 0.3345 0.1515 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4392(9) 0.1623(12) 0.2468(5) 0.055(3) Uani 1 1 d . . . . .
H13A H 0.4032 0.2338 0.2621 0.066 Uiso 1 1 calc R U . . .
H13B H 0.4928 0.1421 0.2804 0.066 Uiso 1 1 calc R U . . .
H13C H 0.3967 0.0891 0.2399 0.066 Uiso 1 1 calc R U . . .
C14 C 0.5294(9) 0.0849(14) 0.1544(6) 0.070(4) Uani 1 1 d . . . . .
H14C H 0.4867 0.0116 0.1514 0.084 Uiso 1 1 calc R U . . .
H14B H 0.5871 0.0659 0.1845 0.084 Uiso 1 1 calc R U . . .
H14A H 0.5476 0.1049 0.1100 0.084 Uiso 1 1 calc R U . . .
C15 C 0.1930(9) 0.1786(12) -0.0743(5) 0.051(3) Uani 1 1 d . . . . .
C16 C 0.2371(10) 0.0529(12) -0.0911(6) 0.058(3) Uani 1 1 d . . . . .
H16A H 0.2089 0.0250 -0.1352 0.069 Uiso 1 1 calc R U . . .
H16B H 0.2242 -0.0099 -0.0576 0.069 Uiso 1 1 calc R U . . .
H16C H 0.3066 0.0629 -0.0913 0.069 Uiso 1 1 calc R U . . .
C17 C 0.0846(9) 0.1593(14) -0.0703(6) 0.065(4) Uani 1 1 d . . . . .
H17A H 0.0753 0.0983 -0.0350 0.078 Uiso 1 1 calc R U . . .
H17B H 0.0544 0.1275 -0.1131 0.078 Uiso 1 1 calc R U . . .
H17C H 0.0552 0.2398 -0.0601 0.078 Uiso 1 1 calc R U . . .
C18 C 0.2028(10) 0.2731(13) -0.1282(5) 0.060(4) Uani 1 1 d . . . . .
H18C H 0.1821 0.3559 -0.1138 0.072 Uiso 1 1 calc R U . . .
H18B H 0.1628 0.2477 -0.1688 0.072 Uiso 1 1 calc R U . . .
H18A H 0.2701 0.2776 -0.1372 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4980(10) 0.4352(12) -0.0133(6) 0.056(3) Uani 1 1 d . . . . .
C20 C 0.4383(9) 0.3880(14) -0.0688(6) 0.059(4) Uani 1 1 d . . . . .
H20A H 0.3922 0.4354 -0.0964 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4587(9) 0.2581(15) -0.0765(6) 0.061(4) Uani 1 1 d . . . . .
H21A H 0.4280 0.2060 -0.1107 0.073 Uiso 1 1 calc R U . . .
C22 C 0.5279(10) 0.2180(17) -0.0285(7) 0.076(4) Uani 1 1 d . . . . .
H22A H 0.5555 0.1365 -0.0232 0.091 Uiso 1 1 calc R U . . .
C23 C 0.5495(10) 0.3275(12) 0.0122(6) 0.055(3) Uani 1 1 d . . . . .
H23A H 0.5931 0.3278 0.0516 0.066 Uiso 1 1 calc R U . . .
C24 C 0.1324(10) 0.0273(14) 0.1289(9) 0.076(4) Uani 1 1 d . . . . .
H24A H 0.0731 0.0691 0.1316 0.091 Uiso 1 1 calc R U . . .
C25 C 0.1594(10) -0.0412(12) 0.0744(7) 0.060(3) Uani 1 1 d . . . . .
H25A H 0.1227 -0.0485 0.0321 0.072 Uiso 1 1 calc R U . . .
C26 C 0.2473(11) -0.0960(13) 0.0918(8) 0.073(4) Uani 1 1 d . . . . .
H26A H 0.2794 -0.1523 0.0651 0.087 Uiso 1 1 calc R U . . .
C27 C 0.2801(12) -0.0561(14) 0.1533(9) 0.081(5) Uani 1 1 d . . . . .
H27A H 0.3408 -0.0766 0.1764 0.098 Uiso 1 1 calc R U . . .
C28 C 0.2094(14) 0.0220(17) 0.1784(8) 0.085(5) Uani 1 1 d . . . . .
H28A H 0.2141 0.0624 0.2206 0.102 Uiso 1 1 calc R U . . .
C29 C 0.1413(16) -0.248(2) -0.1500(14) 0.152(11) Uani 1 1 d . . . . .
H29A H 0.1328 -0.2460 -0.1019 0.182 Uiso 1 1 calc R U . . .
H29B H 0.2084 -0.2250 -0.1551 0.182 Uiso 1 1 calc R U . . .
C30 C 0.1223(17) -0.370(2) -0.1751(10) 0.124(8) Uani 1 1 d . . . . .
H30A H 0.1088 -0.4287 -0.1390 0.149 Uiso 1 1 calc R U . . .
H30B H 0.1774 -0.4030 -0.1967 0.149 Uiso 1 1 calc R U . . .
C31 C 0.0371(16) -0.3557(19) -0.2243(10) 0.113(7) Uani 1 1 d . . . . .
H31A H 0.0449 -0.4052 -0.2650 0.136 Uiso 1 1 calc R U . . .
H31B H -0.0211 -0.3855 -0.2053 0.136 Uiso 1 1 calc R U . . .
C32 C 0.0295(16) -0.2280(18) -0.2393(11) 0.127(9) Uani 1 1 d . . . . .
H32B H -0.0387 -0.2023 -0.2458 0.153 Uiso 1 1 calc R U . . .
H32A H 0.0590 -0.2095 -0.2807 0.153 Uiso 1 1 calc R U . . .
Fe1 Fe 0.21323(12) 0.47032(16) 0.10858(7) 0.0427(4) Uani 1 1 d . . . . .
Ni1 Ni 0.40471(11) 0.27714(16) 0.01564(7) 0.0466(4) Uani 1 1 d . . . . .
Ni2 Ni 0.26087(11) 0.10414(14) 0.09234(7) 0.0436(4) Uani 1 1 d . . . . .
O1 O 0.0783(9) -0.1626(11) -0.1848(7) 0.109(4) Uani 1 1 d . . . . .
P1 P 0.3752(2) 0.2398(3) 0.11696(13) 0.0403(7) Uani 1 1 d . . . . .
P2 P 0.2530(2) 0.2320(3) 0.00786(13) 0.0409(7) 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
C1 C2 1.446(15) . ?
C1 C5 1.460(16) . ?
C1 P1 1.789(12) . ?
C1 Fe1 2.046(11) . ?
C2 C3 1.403(17) . ?
C2 Fe1 2.034(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.411(18) . ?
C3 Fe1 2.038(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.428(17) . ?
C4 Fe1 2.040(12) . ?
C4 H4A 0.9500 . ?
C5 Fe1 2.006(12) . ?
C5 H5A 0.9500 . ?
C6 C7 1.447(15) . ?
C6 C10 1.448(15) . ?
C6 P2 1.809(11) . ?
C6 Fe1 2.018(11) . ?
C7 C8 1.388(17) . ?
C7 Fe1 2.019(12) . ?
C7 H7A 0.9500 . ?
C8 C9 1.412(18) . ?
C8 Fe1 2.037(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.409(18) . ?
C9 Fe1 2.040(12) . ?
C9 H9A 0.9500 . ?
C10 Fe1 2.030(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.510(17) . ?
C11 C14 1.515(16) . ?
C11 C13 1.533(16) . ?
C11 P1 1.885(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14A 0.9800 . ?
C15 C18 1.497(16) . ?
C15 C16 1.524(17) . ?
C15 C17 1.544(17) . ?
C15 P2 1.864(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18A 0.9800 . ?
C19 C20 1.415(16) . ?
C19 C23 1.418(18) . ?
C19 C19 1.48(3) 3_665 ?
C19 Ni1 2.244(13) . ?
C20 C21 1.420(19) . ?
C20 Ni1 2.163(12) . ?
C20 H20A 0.9500 . ?
C21 C22 1.363(19) . ?
C21 Ni1 2.091(12) . ?
C21 H21A 0.9500 . ?
C22 C23 1.437(18) . ?
C22 Ni1 2.121(15) . ?
C22 H22A 0.9500 . ?
C23 Ni1 2.107(13) . ?
C23 H23A 0.9500 . ?
C24 C28 1.39(2) . ?
C24 C25 1.404(19) . ?
C24 Ni2 2.177(14) . ?
C24 H24A 0.9500 . ?
C25 C26 1.374(18) . ?
C25 Ni2 2.104(13) . ?
C25 H25A 0.9500 . ?
C26 C27 1.34(2) . ?
C26 Ni2 2.134(14) . ?
C26 H26A 0.9500 . ?
C27 C28 1.43(2) . ?
C27 Ni2 2.100(14) . ?
C27 H27A 0.9500 . ?
C28 Ni2 2.136(15) . ?
C28 H28A 0.9500 . ?
C29 O1 1.40(2) . ?
C29 C30 1.41(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.48(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.39(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O1 1.414(18) . ?
C32 H32B 0.9900 . ?
C32 H32A 0.9900 . ?
Ni1 P1 2.165(3) . ?
Ni1 P2 2.169(3) . ?
Ni2 P1 2.172(3) . ?
Ni2 P2 2.172(3) . ?
P1 P2 2.640(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 105.3(11) . . ?
C2 C1 P1 127.5(9) . . ?
C5 C1 P1 126.4(9) . . ?
C2 C1 Fe1 68.8(6) . . ?
C5 C1 Fe1 67.4(6) . . ?
P1 C1 Fe1 120.4(5) . . ?
C3 C2 C1 109.1(12) . . ?
C3 C2 Fe1 70.0(7) . . ?
C1 C2 Fe1 69.7(6) . . ?
C3 C2 H2A 125.4 . . ?
C1 C2 H2A 125.4 . . ?
Fe1 C2 H2A 126.4 . . ?
C2 C3 C4 109.3(12) . . ?
C2 C3 Fe1 69.7(6) . . ?
C4 C3 Fe1 69.8(7) . . ?
C2 C3 H3A 125.4 . . ?
C4 C3 H3A 125.4 . . ?
Fe1 C3 H3A 126.7 . . ?
C3 C4 C5 107.8(12) . . ?
C3 C4 Fe1 69.7(7) . . ?
C5 C4 Fe1 68.1(6) . . ?
C3 C4 H4A 126.1 . . ?
C5 C4 H4A 126.1 . . ?
Fe1 C4 H4A 127.7 . . ?
C4 C5 C1 108.4(12) . . ?
C4 C5 Fe1 70.6(7) . . ?
C1 C5 Fe1 70.4(6) . . ?
C4 C5 H5A 125.8 . . ?
C1 C5 H5A 125.8 . . ?
Fe1 C5 H5A 124.8 . . ?
C7 C6 C10 105.0(10) . . ?
C7 C6 P2 127.1(9) . . ?
C10 C6 P2 127.6(9) . . ?
C7 C6 Fe1 69.0(6) . . ?
C10 C6 Fe1 69.5(6) . . ?
P2 C6 Fe1 120.8(5) . . ?
C8 C7 C6 109.2(12) . . ?
C8 C7 Fe1 70.7(7) . . ?
C6 C7 Fe1 69.0(6) . . ?
C8 C7 H7A 125.4 . . ?
C6 C7 H7A 125.4 . . ?
Fe1 C7 H7A 126.5 . . ?
C7 C8 C9 109.2(13) . . ?
C7 C8 Fe1 69.3(7) . . ?
C9 C8 Fe1 69.8(7) . . ?
C7 C8 H8A 125.4 . . ?
C9 C8 H8A 125.4 . . ?
Fe1 C8 H8A 127.1 . . ?
C10 C9 C8 107.7(12) . . ?
C10 C9 Fe1 69.4(7) . . ?
C8 C9 Fe1 69.6(7) . . ?
C10 C9 H9A 126.2 . . ?
C8 C9 H9A 126.2 . . ?
Fe1 C9 H9A 126.4 . . ?
C9 C10 C6 109.0(11) . . ?
C9 C10 Fe1 70.1(7) . . ?
C6 C10 Fe1 68.6(6) . . ?
C9 C10 H10A 125.5 . . ?
C6 C10 H10A 125.5 . . ?
Fe1 C10 H10A 127.3 . . ?
C12 C11 C14 110.0(11) . . ?
C12 C11 C13 108.2(10) . . ?
C14 C11 C13 110.3(10) . . ?
C12 C11 P1 111.1(8) . . ?
C14 C11 P1 107.8(7) . . ?
C13 C11 P1 109.4(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14C 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
C11 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
C18 C15 C16 110.7(10) . . ?
C18 C15 C17 107.2(10) . . ?
C16 C15 C17 108.7(11) . . ?
C18 C15 P2 111.9(9) . . ?
C16 C15 P2 108.0(8) . . ?
C17 C15 P2 110.3(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18C 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18C C18 H18B 109.5 . . ?
C15 C18 H18A 109.5 . . ?
H18C C18 H18A 109.5 . . ?
H18B C18 H18A 109.5 . . ?
C20 C19 C23 103.6(12) . . ?
C20 C19 C19 127.8(16) . 3_665 ?
C23 C19 C19 128.5(14) . 3_665 ?
C20 C19 Ni1 68.2(7) . . ?
C23 C19 Ni1 65.8(7) . . ?
C19 C19 Ni1 127.1(12) 3_665 . ?
C19 C20 C21 108.8(13) . . ?
C19 C20 Ni1 74.4(7) . . ?
C21 C20 Ni1 67.8(7) . . ?
C19 C20 H20A 125.6 . . ?
C21 C20 H20A 125.6 . . ?
Ni1 C20 H20A 123.8 . . ?
C22 C21 C20 111.1(14) . . ?
C22 C21 Ni1 72.3(8) . . ?
C20 C21 Ni1 73.3(7) . . ?
C22 C21 H21A 124.4 . . ?
C20 C21 H21A 124.4 . . ?
Ni1 C21 H21A 121.5 . . ?
C21 C22 C23 104.1(15) . . ?
C21 C22 Ni1 69.9(8) . . ?
C23 C22 Ni1 69.6(8) . . ?
C21 C22 H22A 128.0 . . ?
C23 C22 H22A 128.0 . . ?
Ni1 C22 H22A 124.2 . . ?
C19 C23 C22 112.2(12) . . ?
C19 C23 Ni1 76.3(8) . . ?
C22 C23 Ni1 70.7(8) . . ?
C19 C23 H23A 123.9 . . ?
C22 C23 H23A 123.9 . . ?
Ni1 C23 H23A 120.6 . . ?
C28 C24 C25 106.7(14) . . ?
C28 C24 Ni2 69.6(9) . . ?
C25 C24 Ni2 68.1(8) . . ?
C28 C24 H24A 126.6 . . ?
C25 C24 H24A 126.6 . . ?
Ni2 C24 H24A 127.2 . . ?
C26 C25 C24 109.2(13) . . ?
C26 C25 Ni2 72.3(8) . . ?
C24 C25 Ni2 73.7(8) . . ?
C26 C25 H25A 125.4 . . ?
C24 C25 H25A 125.4 . . ?
Ni2 C25 H25A 120.3 . . ?
C27 C26 C25 108.1(15) . . ?
C27 C26 Ni2 70.1(9) . . ?
C25 C26 Ni2 69.9(8) . . ?
C27 C26 H26A 125.9 . . ?
C25 C26 H26A 125.9 . . ?
Ni2 C26 H26A 125.6 . . ?
C26 C27 C28 109.2(15) . . ?
C26 C27 Ni2 72.9(9) . . ?
C28 C27 Ni2 71.7(9) . . ?
C26 C27 H27A 125.4 . . ?
C28 C27 H27A 125.4 . . ?
Ni2 C27 H27A 121.7 . . ?
C24 C28 C27 106.6(15) . . ?
C24 C28 Ni2 72.8(9) . . ?
C27 C28 Ni2 69.0(9) . . ?
C24 C28 H28A 126.7 . . ?
C27 C28 H28A 126.7 . . ?
Ni2 C28 H28A 123.2 . . ?
O1 C29 C30 109.5(16) . . ?
O1 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
O1 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C29 C30 C31 104.7(17) . . ?
C29 C30 H30A 110.8 . . ?
C31 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
C31 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
C32 C31 C30 106.6(17) . . ?
C32 C31 H31A 110.4 . . ?
C30 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
C30 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C31 C32 O1 106.8(15) . . ?
C31 C32 H32B 110.4 . . ?
O1 C32 H32B 110.4 . . ?
C31 C32 H32A 110.4 . . ?
O1 C32 H32A 110.4 . . ?
H32B C32 H32A 108.6 . . ?
C5 Fe1 C6 119.4(5) . . ?
C5 Fe1 C7 158.0(5) . . ?
C6 Fe1 C7 42.0(4) . . ?
C5 Fe1 C10 104.8(5) . . ?
C6 Fe1 C10 41.9(4) . . ?
C7 Fe1 C10 69.1(5) . . ?
C5 Fe1 C2 69.8(5) . . ?
C6 Fe1 C2 119.6(5) . . ?
C7 Fe1 C2 107.0(5) . . ?
C10 Fe1 C2 156.6(5) . . ?
C5 Fe1 C8 158.9(5) . . ?
C6 Fe1 C8 69.4(5) . . ?
C7 Fe1 C8 40.0(5) . . ?
C10 Fe1 C8 68.1(5) . . ?
C2 Fe1 C8 124.6(5) . . ?
C5 Fe1 C3 69.1(5) . . ?
C6 Fe1 C3 157.2(5) . . ?
C7 Fe1 C3 123.3(5) . . ?
C10 Fe1 C3 160.6(5) . . ?
C2 Fe1 C3 40.3(5) . . ?
C8 Fe1 C3 110.7(5) . . ?
C5 Fe1 C9 121.4(5) . . ?
C6 Fe1 C9 69.9(5) . . ?
C7 Fe1 C9 68.4(5) . . ?
C10 Fe1 C9 40.5(5) . . ?
C2 Fe1 C9 161.3(5) . . ?
C8 Fe1 C9 40.5(5) . . ?
C3 Fe1 C9 125.9(5) . . ?
C5 Fe1 C4 41.3(5) . . ?
C6 Fe1 C4 158.1(5) . . ?
C7 Fe1 C4 159.4(5) . . ?
C10 Fe1 C4 123.1(5) . . ?
C2 Fe1 C4 68.6(5) . . ?
C8 Fe1 C4 124.8(5) . . ?
C3 Fe1 C4 40.5(5) . . ?
C9 Fe1 C4 108.9(5) . . ?
C5 Fe1 C1 42.2(5) . . ?
C6 Fe1 C1 102.1(4) . . ?
C7 Fe1 C1 121.0(5) . . ?
C10 Fe1 C1 119.3(5) . . ?
C2 Fe1 C1 41.5(4) . . ?
C8 Fe1 C1 158.7(5) . . ?
C3 Fe1 C1 69.3(5) . . ?
C9 Fe1 C1 156.6(5) . . ?
C4 Fe1 C1 70.0(4) . . ?
C21 Ni1 C23 63.5(5) . . ?
C21 Ni1 C22 37.8(5) . . ?
C23 Ni1 C22 39.7(5) . . ?
C21 Ni1 C20 39.0(5) . . ?
C23 Ni1 C20 62.8(5) . . ?
C22 Ni1 C20 64.8(6) . . ?
C21 Ni1 P1 161.0(4) . . ?
C23 Ni1 P1 111.1(3) . . ?
C22 Ni1 P1 126.1(5) . . ?
C20 Ni1 P1 157.3(4) . . ?
C21 Ni1 P2 111.1(4) . . ?
C23 Ni1 P2 173.7(3) . . ?
C22 Ni1 P2 137.8(4) . . ?
C20 Ni1 P2 111.0(4) . . ?
P1 Ni1 P2 75.05(11) . . ?
C21 Ni1 C19 64.2(5) . . ?
C23 Ni1 C19 37.9(5) . . ?
C22 Ni1 C19 65.7(6) . . ?
C20 Ni1 C19 37.4(4) . . ?
P1 Ni1 C19 124.0(3) . . ?
P2 Ni1 C19 137.8(4) . . ?
C27 Ni2 C25 63.1(5) . . ?
C27 Ni2 C26 37.0(5) . . ?
C25 Ni2 C26 37.8(5) . . ?
C27 Ni2 C28 39.3(6) . . ?
C25 Ni2 C28 63.8(6) . . ?
C26 Ni2 C28 63.8(7) . . ?
C27 Ni2 P1 111.0(4) . . ?
C25 Ni2 P1 173.9(4) . . ?
C26 Ni2 P1 136.4(4) . . ?
C28 Ni2 P1 113.0(4) . . ?
C27 Ni2 P2 163.4(6) . . ?
C25 Ni2 P2 110.3(4) . . ?
C26 Ni2 P2 128.5(4) . . ?
C28 Ni2 P2 154.1(6) . . ?
P1 Ni2 P2 74.85(11) . . ?
C27 Ni2 C24 63.7(6) . . ?
C25 Ni2 C24 38.2(5) . . ?
C26 Ni2 C24 63.4(6) . . ?
C28 Ni2 C24 37.6(6) . . ?
P1 Ni2 C24 142.0(5) . . ?
P2 Ni2 C24 121.8(4) . . ?
C29 O1 C32 107.2(15) . . ?
C1 P1 C11 100.9(5) . . ?
C1 P1 Ni1 112.4(4) . . ?
C11 P1 Ni1 118.7(4) . . ?
C1 P1 Ni2 109.3(4) . . ?
C11 P1 Ni2 119.1(4) . . ?
Ni1 P1 Ni2 96.73(12) . . ?
C1 P1 P2 98.6(3) . . ?
C11 P1 P2 160.5(4) . . ?
Ni1 P1 P2 52.55(9) . . ?
Ni2 P1 P2 52.58(10) . . ?
C6 P2 C15 101.8(5) . . ?
C6 P2 Ni1 110.2(4) . . ?
C15 P2 Ni1 118.5(4) . . ?
C6 P2 Ni2 110.9(3) . . ?
C15 P2 Ni2 119.1(4) . . ?
Ni1 P2 Ni2 96.59(12) . . ?
C6 P2 P1 98.0(3) . . ?
C15 P2 P1 160.1(4) . . ?
Ni1 P2 P1 52.40(9) . . ?
Ni2 P2 P1 52.57(10) . . ?

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_sv0026
_database_code_depnum_ccdc_archive 'CCDC 1536264'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H50 F12 Fe N6 P2 Zr2'
_chemical_formula_sum            'C38 H50 F12 Fe N6 P2 Zr2'
_chemical_formula_weight         1119.07

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'
F F 0.0171 0.0103 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.181(3)
_cell_length_b                   12.8318(13)
_cell_length_c                   18.5900(15)
_cell_angle_alpha                90
_cell_angle_beta                 108.288(6)
_cell_angle_gamma                90
_cell_volume                     9327.4(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18261
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      28.31

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             4512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.897
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7684
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_detector                 Pilatus200K
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Mo Genix'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 355 frames, detector distance = 80 mm
;

_diffrn_reflns_number            18502
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.214
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             8501
_reflns_number_gt                5457
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.1701P)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         8501
_refine_ls_number_parameters     588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_ref         0.2589
_refine_ls_wR_factor_gt          0.2209
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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
C1 C 0.1075(2) 0.4712(7) 0.1856(5) 0.0351(18) Uani 1 1 d . . . . .
C2 C 0.0762(2) 0.5202(7) 0.1830(5) 0.0371(19) Uani 1 1 d . . . . .
H2A H 0.0676 0.5259 0.2246 0.045 Uiso 1 1 calc R U . . .
C3 C 0.0596(2) 0.5595(8) 0.1088(5) 0.045(2) Uani 1 1 d . . . . .
H3A H 0.0380 0.5930 0.0917 0.054 Uiso 1 1 calc R U . . .
C4 C 0.0818(2) 0.5386(7) 0.0658(5) 0.041(2) Uani 1 1 d . . . . .
H4A H 0.0778 0.5587 0.0146 0.049 Uiso 1 1 calc R U . . .
C5 C 0.1107(2) 0.4833(6) 0.1105(5) 0.0340(18) Uani 1 1 d . . . . .
H5A H 0.1290 0.4584 0.0943 0.041 Uiso 1 1 calc R U . . .
C6 C 0.0680(2) 0.2501(7) 0.1408(5) 0.0357(19) Uani 1 1 d . . . . .
C7 C 0.0358(2) 0.2993(7) 0.1353(5) 0.0365(19) Uani 1 1 d . . . . .
H7A H 0.0266 0.3075 0.1759 0.044 Uiso 1 1 calc R U . . .
C8 C 0.0199(2) 0.3337(8) 0.0595(5) 0.043(2) Uani 1 1 d . . . . .
H8A H -0.0014 0.3687 0.0405 0.052 Uiso 1 1 calc R U . . .
C9 C 0.0425(3) 0.3051(8) 0.0174(5) 0.045(2) Uani 1 1 d . . . . .
H9A H 0.0385 0.3175 -0.0350 0.054 Uiso 1 1 calc R U . . .
C10 C 0.0718(3) 0.2553(7) 0.0672(5) 0.043(2) Uani 1 1 d . . . . .
H10A H 0.0907 0.2297 0.0537 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1681(2) 0.5079(7) 0.3058(5) 0.0348(18) Uani 1 1 d . . . . .
C12 C 0.1944(2) 0.4875(7) 0.3737(5) 0.0350(18) Uani 1 1 d . . . . .
H12A H 0.1953 0.4222 0.3984 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2188(2) 0.5616(8) 0.4043(5) 0.039(2) Uani 1 1 d . . . . .
C14 C 0.2186(2) 0.6590(8) 0.3710(5) 0.043(2) Uani 1 1 d . . . . .
H14A H 0.2357 0.7096 0.3928 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1923(2) 0.6785(7) 0.3043(6) 0.043(2) Uani 1 1 d . . . . .
C16 C 0.1672(2) 0.6035(7) 0.2723(5) 0.0341(18) Uani 1 1 d . . . . .
H16A H 0.1495 0.6189 0.2268 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2472(2) 0.5344(8) 0.4758(6) 0.047(2) Uani 1 1 d . . . . .
C18 C 0.1900(3) 0.7826(8) 0.2660(7) 0.054(3) Uani 1 1 d . . . . .
C19 C 0.0848(2) 0.0663(7) 0.2316(5) 0.0342(18) Uani 1 1 d . . . . .
C20 C 0.1035(2) 0.0074(7) 0.2937(5) 0.041(2) Uani 1 1 d . . . . .
H20A H 0.1232 0.0376 0.3289 0.049 Uiso 1 1 calc R U . . .
C21 C 0.0945(2) -0.0927(8) 0.3061(5) 0.041(2) Uani 1 1 d . . . . .
C22 C 0.0662(3) -0.1381(7) 0.2547(6) 0.047(2) Uani 1 1 d . . . . .
H22A H 0.0597 -0.2071 0.2628 0.056 Uiso 1 1 calc R U . . .
C23 C 0.0471(2) -0.0823(7) 0.1913(6) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.0566(2) 0.0187(8) 0.1806(5) 0.041(2) Uani 1 1 d . . . . .
H24A H 0.0435 0.0564 0.1372 0.049 Uiso 1 1 calc R U . . .
C25 C 0.1143(3) -0.1532(8) 0.3746(6) 0.050(2) Uani 1 1 d . . . . .
C26 C 0.0170(3) -0.1305(8) 0.1350(6) 0.050(2) Uani 1 1 d . . . . .
C27 C 0.0931(2) 0.5477(7) 0.3795(5) 0.041(2) Uani 1 1 d . . . . .
H27A H 0.0935 0.5722 0.4296 0.049 Uiso 1 1 calc R U . . .
H27B H 0.0809 0.5982 0.3410 0.049 Uiso 1 1 calc R U . . .
H27C H 0.1166 0.5401 0.3782 0.049 Uiso 1 1 calc R U . . .
C28 C 0.0393(2) 0.4601(8) 0.3520(6) 0.045(2) Uani 1 1 d . . . . .
H28A H 0.0295 0.5062 0.3086 0.054 Uiso 1 1 calc R U . . .
H28B H 0.0359 0.4909 0.3974 0.054 Uiso 1 1 calc R U . . .
H28C H 0.0279 0.3921 0.3421 0.054 Uiso 1 1 calc R U . . .
C29 C 0.1586(3) 0.3711(8) 0.5151(5) 0.048(2) Uani 1 1 d . . . . .
H29A H 0.1824 0.3887 0.5201 0.057 Uiso 1 1 calc R U . . .
H29B H 0.1578 0.3349 0.5608 0.057 Uiso 1 1 calc R U . . .
H29C H 0.1450 0.4351 0.5083 0.057 Uiso 1 1 calc R U . . .
C30 C 0.1640(3) 0.2097(8) 0.4581(6) 0.056(3) Uani 1 1 d . . . . .
H30A H 0.1642 0.1755 0.5054 0.067 Uiso 1 1 calc R U . . .
H30B H 0.1875 0.2260 0.4600 0.067 Uiso 1 1 calc R U . . .
H30C H 0.1536 0.1631 0.4153 0.067 Uiso 1 1 calc R U . . .
C31 C 0.0773(3) 0.1553(11) 0.4551(6) 0.064(3) Uani 1 1 d . . . . .
H31A H 0.0778 0.0793 0.4503 0.077 Uiso 1 1 calc R U . . .
H31B H 0.0591 0.1749 0.4761 0.077 Uiso 1 1 calc R U . . .
H31C H 0.0993 0.1796 0.4889 0.077 Uiso 1 1 calc R U . . .
C32 C 0.0387(2) 0.1596(8) 0.3292(5) 0.044(2) Uani 1 1 d . . . . .
H32A H 0.0197 0.1782 0.3477 0.053 Uiso 1 1 calc R U . . .
H32B H 0.0406 0.0836 0.3277 0.053 Uiso 1 1 calc R U . . .
H32C H 0.0346 0.1880 0.2782 0.053 Uiso 1 1 calc R U . . .
C33 C 0.2032(2) 0.4202(8) 0.1663(6) 0.046(2) Uani 1 1 d . . . . .
H33A H 0.1915 0.4816 0.1388 0.056 Uiso 1 1 calc R U . . .
H33B H 0.2256 0.4129 0.1590 0.056 Uiso 1 1 calc R U . . .
H33C H 0.2061 0.4284 0.2204 0.056 Uiso 1 1 calc R U . . .
C34 C 0.1783(3) 0.3095(8) 0.0577(5) 0.043(2) Uani 1 1 d . . . . .
H34A H 0.2008 0.3040 0.0505 0.052 Uiso 1 1 calc R U . . .
H34B H 0.1657 0.3680 0.0279 0.052 Uiso 1 1 calc R U . . .
H34C H 0.1655 0.2448 0.0409 0.052 Uiso 1 1 calc R U . . .
C35 C 0.2327(3) 0.2460(9) 0.3469(6) 0.056(3) Uani 1 1 d . . . . .
H35A H 0.2524 0.2061 0.3430 0.067 Uiso 1 1 calc R U . . .
H35B H 0.2336 0.2504 0.4002 0.067 Uiso 1 1 calc R U . . .
H35C H 0.2333 0.3164 0.3269 0.067 Uiso 1 1 calc R U . . .
C36 C 0.2020(3) 0.0852(7) 0.3269(6) 0.049(2) Uani 1 1 d . . . . .
H36A H 0.2025 0.0815 0.3799 0.058 Uiso 1 1 calc R U . . .
H36B H 0.2224 0.0509 0.3216 0.058 Uiso 1 1 calc R U . . .
H36C H 0.1815 0.0502 0.2946 0.058 Uiso 1 1 calc R U . . .
C37 C 0.1854(3) 0.0642(8) 0.1354(6) 0.049(2) Uani 1 1 d . . . . .
H37A H 0.1847 0.0635 0.0821 0.059 Uiso 1 1 calc R U . . .
H37B H 0.1895 -0.0066 0.1560 0.059 Uiso 1 1 calc R U . . .
H37C H 0.2039 0.1101 0.1643 0.059 Uiso 1 1 calc R U . . .
C38 C 0.1262(3) 0.0303(7) 0.1016(6) 0.046(2) Uani 1 1 d . . . . .
H38A H 0.1292 -0.0354 0.1298 0.055 Uiso 1 1 calc R U . . .
H38B H 0.1275 0.0171 0.0506 0.055 Uiso 1 1 calc R U . . .
H38C H 0.1039 0.0605 0.0979 0.055 Uiso 1 1 calc R U . . .
N1 N 0.07571(19) 0.4470(6) 0.3640(4) 0.0376(16) Uani 1 1 d . . . . .
N2 N 0.14472(19) 0.3031(6) 0.4491(4) 0.0372(16) Uani 1 1 d . . . . .
N3 N 0.07066(19) 0.2031(6) 0.3802(4) 0.0381(16) Uani 1 1 d . . . . .
N4 N 0.18253(18) 0.3267(6) 0.1375(4) 0.0388(17) Uani 1 1 d . . . . .
N5 N 0.20164(19) 0.1950(6) 0.3040(4) 0.0406(17) Uani 1 1 d . . . . .
N6 N 0.1530(2) 0.1022(6) 0.1407(4) 0.0404(17) Uani 1 1 d . . . . .
F1 F 0.23500(15) 0.4988(6) 0.5297(3) 0.0665(19) Uani 1 1 d . . . . .
F2 F 0.26794(14) 0.4611(5) 0.4652(3) 0.0524(14) Uani 1 1 d . . . . .
F3 F 0.26727(17) 0.6158(6) 0.5057(4) 0.0736(19) Uani 1 1 d . . . . .
F4 F 0.2201(3) 0.8275(10) 0.2789(8) 0.089(5) Uani 0.728(18) 1 d . . P A 1
F5 F 0.1672(5) 0.8415(10) 0.2710(13) 0.150(11) Uani 0.728(18) 1 d . . P A 1
F6 F 0.1818(4) 0.7719(9) 0.1874(7) 0.106(6) Uani 0.728(18) 1 d . . P A 1
F13 F 0.1972(7) 0.857(2) 0.3253(13) 0.059(8) Uiso 0.272(18) 1 d . . P A 4
F14 F 0.1615(6) 0.801(2) 0.2226(13) 0.046(7) Uiso 0.272(18) 1 d . . P A 4
F15 F 0.2109(8) 0.795(2) 0.2335(17) 0.062(8) Uiso 0.272(18) 1 d . . P A 4
F7 F 0.14078(18) -0.1004(5) 0.4186(4) 0.0704(19) Uani 1 1 d . . . . .
F8 F 0.12667(17) -0.2428(5) 0.3562(4) 0.0608(16) Uani 1 1 d . . . . .
F9 F 0.09485(18) -0.1802(5) 0.4169(4) 0.0700(19) Uani 1 1 d . . . . .
F10 F 0.0230(3) -0.1636(15) 0.0752(6) 0.128(8) Uani 0.84(2) 1 d . . P B 2
F11 F 0.0058(4) -0.2155(12) 0.1607(7) 0.136(8) Uani 0.84(2) 1 d . . P B 2
F12 F -0.0091(3) -0.0729(11) 0.1128(12) 0.159(10) Uani 0.84(2) 1 d . . P B 2
F16 F 0.0084(10) -0.080(3) 0.070(2) 0.047(12) Uiso 0.16(2) 1 d . . P B 5
F17 F 0.0191(11) -0.224(4) 0.119(3) 0.062(15) Uiso 0.16(2) 1 d . . P B 5
F18 F -0.0086(10) -0.128(4) 0.156(2) 0.046(12) Uiso 0.16(2) 1 d . . P B 5
P1 P 0.13714(6) 0.40403(17) 0.26457(12) 0.0316(5) Uani 1 1 d . . . . .
P2 P 0.09896(6) 0.19916(17) 0.22614(12) 0.0336(5) Uani 1 1 d . . . . .
Fe1 Fe 0.06742(3) 0.40164(10) 0.10657(7) 0.0343(3) Uani 1 1 d . . . . .
Zr1 Zr 0.10252(2) 0.31397(6) 0.35809(4) 0.0326(2) Uani 1 1 d . . . . .
Zr2 Zr 0.16409(2) 0.23347(6) 0.20592(5) 0.0341(2) 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
C1 C2 1.422(12) . ?
C1 C5 1.451(11) . ?
C1 P1 1.807(9) . ?
C1 Fe1 2.039(9) . ?
C2 C3 1.425(12) . ?
C2 Fe1 2.035(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.414(13) . ?
C3 Fe1 2.053(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.411(12) . ?
C4 Fe1 2.071(9) . ?
C4 H4A 0.9500 . ?
C5 Fe1 2.048(8) . ?
C5 H5A 0.9500 . ?
C6 C10 1.426(12) . ?
C6 C7 1.443(12) . ?
C6 P2 1.818(9) . ?
C6 Fe1 2.043(9) . ?
C7 C8 1.425(12) . ?
C7 Fe1 2.035(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.439(13) . ?
C8 Fe1 2.069(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.421(14) . ?
C9 Fe1 2.065(9) . ?
C9 H9A 0.9500 . ?
C10 Fe1 2.044(10) . ?
C10 H10A 0.9500 . ?
C11 C16 1.371(12) . ?
C11 C12 1.406(12) . ?
C11 P1 1.838(9) . ?
C12 C13 1.370(12) . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(13) . ?
C13 C17 1.511(13) . ?
C14 C15 1.389(13) . ?
C14 H14A 0.9500 . ?
C15 C16 1.401(12) . ?
C15 C18 1.502(14) . ?
C16 H16A 0.9500 . ?
C17 F2 1.325(11) . ?
C17 F1 1.335(11) . ?
C17 F3 1.339(12) . ?
C18 F15 1.21(3) . ?
C18 F5 1.232(15) . ?
C18 F14 1.22(2) . ?
C18 F4 1.320(14) . ?
C18 F6 1.399(16) . ?
C18 F13 1.42(3) . ?
C19 C24 1.389(12) . ?
C19 C20 1.392(12) . ?
C19 P2 1.815(9) . ?
C20 C21 1.377(13) . ?
C20 H20A 0.9500 . ?
C21 C22 1.384(13) . ?
C21 C25 1.495(14) . ?
C22 C23 1.392(14) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(13) . ?
C23 C26 1.485(14) . ?
C24 H24A 0.9500 . ?
C25 F7 1.326(12) . ?
C25 F9 1.332(11) . ?
C25 F8 1.344(12) . ?
C26 F17 1.25(5) . ?
C26 F18 1.23(4) . ?
C26 F12 1.262(15) . ?
C26 F10 1.283(14) . ?
C26 F11 1.329(14) . ?
C26 F16 1.32(4) . ?
C27 N1 1.460(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N1 1.456(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N2 1.467(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N2 1.418(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N3 1.466(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N3 1.469(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N4 1.471(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N4 1.456(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N5 1.435(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N5 1.471(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N6 1.453(11) . ?
C37 Zr2 2.817(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N6 1.446(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N1 Zr1 2.055(7) . ?
N2 Zr1 2.014(7) . ?
N3 Zr1 2.062(7) . ?
N4 Zr2 2.057(7) . ?
N5 Zr2 2.047(8) . ?
N6 Zr2 2.042(7) . ?
P1 Zr1 2.819(2) . ?
P1 Zr2 2.823(2) . ?
P2 Zr1 2.825(2) . ?
P2 Zr2 2.857(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
C2 C1 C5 106.0(7) . . ?
C2 C1 P1 127.8(6) . . ?
C5 C1 P1 126.2(7) . . ?
C2 C1 Fe1 69.4(5) . . ?
C5 C1 Fe1 69.6(5) . . ?
P1 C1 Fe1 124.4(4) . . ?
C1 C2 C3 110.0(8) . . ?
C1 C2 Fe1 69.7(5) . . ?
C3 C2 Fe1 70.3(5) . . ?
C1 C2 H2A 125.0 . . ?
C3 C2 H2A 125.0 . . ?
Fe1 C2 H2A 126.6 . . ?
C4 C3 C2 106.4(8) . . ?
C4 C3 Fe1 70.7(5) . . ?
C2 C3 Fe1 68.9(5) . . ?
C4 C3 H3A 126.8 . . ?
C2 C3 H3A 126.8 . . ?
Fe1 C3 H3A 125.2 . . ?
C5 C4 C3 109.7(8) . . ?
C5 C4 Fe1 69.1(5) . . ?
C3 C4 Fe1 69.2(5) . . ?
C5 C4 H4A 125.2 . . ?
C3 C4 H4A 125.2 . . ?
Fe1 C4 H4A 128.1 . . ?
C4 C5 C1 107.8(8) . . ?
C4 C5 Fe1 70.8(5) . . ?
C1 C5 Fe1 68.9(5) . . ?
C4 C5 H5A 126.1 . . ?
C1 C5 H5A 126.1 . . ?
Fe1 C5 H5A 125.8 . . ?
C10 C6 C7 106.7(8) . . ?
C10 C6 P2 126.6(7) . . ?
C7 C6 P2 126.6(6) . . ?
C10 C6 Fe1 69.6(5) . . ?
C7 C6 Fe1 69.0(5) . . ?
P2 C6 Fe1 123.4(4) . . ?
C8 C7 C6 109.4(8) . . ?
C8 C7 Fe1 71.0(5) . . ?
C6 C7 Fe1 69.6(5) . . ?
C8 C7 H7A 125.3 . . ?
C6 C7 H7A 125.3 . . ?
Fe1 C7 H7A 125.7 . . ?
C7 C8 C9 106.4(8) . . ?
C7 C8 Fe1 68.4(5) . . ?
C9 C8 Fe1 69.5(5) . . ?
C7 C8 H8A 126.8 . . ?
C9 C8 H8A 126.8 . . ?
Fe1 C8 H8A 126.9 . . ?
C10 C9 C8 108.9(8) . . ?
C10 C9 Fe1 69.0(5) . . ?
C8 C9 Fe1 69.8(5) . . ?
C10 C9 H9A 125.6 . . ?
C8 C9 H9A 125.6 . . ?
Fe1 C9 H9A 127.3 . . ?
C9 C10 C6 108.6(8) . . ?
C9 C10 Fe1 70.6(6) . . ?
C6 C10 Fe1 69.6(5) . . ?
C9 C10 H10A 125.7 . . ?
C6 C10 H10A 125.7 . . ?
Fe1 C10 H10A 125.7 . . ?
C16 C11 C12 118.6(8) . . ?
C16 C11 P1 122.9(7) . . ?
C12 C11 P1 118.5(6) . . ?
C13 C12 C11 120.0(9) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 122.5(9) . . ?
C12 C13 C17 118.0(9) . . ?
C14 C13 C17 119.5(9) . . ?
C15 C14 C13 116.9(9) . . ?
C15 C14 H14A 121.6 . . ?
C13 C14 H14A 121.6 . . ?
C14 C15 C16 121.3(9) . . ?
C14 C15 C18 119.9(9) . . ?
C16 C15 C18 118.8(9) . . ?
C11 C16 C15 120.7(8) . . ?
C11 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
F2 C17 F1 106.2(9) . . ?
F2 C17 F3 105.9(7) . . ?
F1 C17 F3 106.5(9) . . ?
F2 C17 C13 113.0(8) . . ?
F1 C17 C13 111.6(7) . . ?
F3 C17 C13 113.1(9) . . ?
F15 C18 F14 109(2) . . ?
F5 C18 F4 114.5(14) . . ?
F5 C18 F6 101.5(15) . . ?
F4 C18 F6 97.8(11) . . ?
F15 C18 F13 106.8(19) . . ?
F14 C18 F13 107.8(18) . . ?
F15 C18 C15 114.1(16) . . ?
F5 C18 C15 116.5(10) . . ?
F14 C18 C15 113.1(14) . . ?
F4 C18 C15 112.7(10) . . ?
F6 C18 C15 111.5(9) . . ?
F13 C18 C15 105.3(13) . . ?
C24 C19 C20 117.0(8) . . ?
C24 C19 P2 126.1(7) . . ?
C20 C19 P2 116.9(7) . . ?
C21 C20 C19 122.5(9) . . ?
C21 C20 H20A 118.7 . . ?
C19 C20 H20A 118.7 . . ?
C20 C21 C22 119.3(9) . . ?
C20 C21 C25 121.6(9) . . ?
C22 C21 C25 119.0(9) . . ?
C21 C22 C23 119.8(9) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C24 C23 C22 119.6(9) . . ?
C24 C23 C26 120.0(10) . . ?
C22 C23 C26 120.5(9) . . ?
C23 C24 C19 121.8(9) . . ?
C23 C24 H24A 119.1 . . ?
C19 C24 H24A 119.1 . . ?
F7 C25 F9 107.4(9) . . ?
F7 C25 F8 106.9(9) . . ?
F9 C25 F8 105.9(8) . . ?
F7 C25 C21 112.5(8) . . ?
F9 C25 C21 111.7(9) . . ?
F8 C25 C21 112.1(8) . . ?
F17 C26 F18 104(3) . . ?
F12 C26 F10 106.7(14) . . ?
F12 C26 F11 104.1(13) . . ?
F10 C26 F11 102.9(12) . . ?
F17 C26 F16 106(3) . . ?
F18 C26 F16 106(3) . . ?
F17 C26 C23 118(2) . . ?
F18 C26 C23 112(2) . . ?
F12 C26 C23 115.0(10) . . ?
F10 C26 C23 113.7(9) . . ?
F11 C26 C23 113.2(10) . . ?
F16 C26 C23 111.5(18) . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 Zr2 44.1(4) . . ?
N6 C37 H37A 109.5 . . ?
Zr2 C37 H37A 124.2 . . ?
N6 C37 H37B 109.5 . . ?
Zr2 C37 H37B 125.0 . . ?
H37A C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
Zr2 C37 H37C 65.3 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 H38A 109.5 . . ?
N6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 N1 C27 110.2(7) . . ?
C28 N1 Zr1 129.3(6) . . ?
C27 N1 Zr1 120.5(6) . . ?
C30 N2 C29 110.2(8) . . ?
C30 N2 Zr1 117.5(6) . . ?
C29 N2 Zr1 132.0(6) . . ?
C32 N3 C31 108.4(7) . . ?
C32 N3 Zr1 129.0(6) . . ?
C31 N3 Zr1 122.6(6) . . ?
C34 N4 C33 111.4(7) . . ?
C34 N4 Zr2 126.3(6) . . ?
C33 N4 Zr2 122.2(6) . . ?
C35 N5 C36 110.4(8) . . ?
C35 N5 Zr2 132.7(7) . . ?
C36 N5 Zr2 115.2(6) . . ?
C38 N6 C37 108.9(7) . . ?
C38 N6 Zr2 144.9(6) . . ?
C37 N6 Zr2 106.2(6) . . ?
C1 P1 C11 101.3(4) . . ?
C1 P1 Zr1 110.7(3) . . ?
C11 P1 Zr1 117.3(3) . . ?
C1 P1 Zr2 107.7(3) . . ?
C11 P1 Zr2 114.7(3) . . ?
Zr1 P1 Zr2 104.87(7) . . ?
C6 P2 C19 103.7(4) . . ?
C6 P2 Zr1 113.7(3) . . ?
C19 P2 Zr1 111.8(3) . . ?
C6 P2 Zr2 105.1(3) . . ?
C19 P2 Zr2 118.9(3) . . ?
Zr1 P2 Zr2 103.82(7) . . ?
C7 Fe1 C2 106.7(4) . . ?
C7 Fe1 C1 122.2(3) . . ?
C2 Fe1 C1 40.8(3) . . ?
C7 Fe1 C6 41.4(3) . . ?
C2 Fe1 C6 120.8(3) . . ?
C1 Fe1 C6 105.4(3) . . ?
C7 Fe1 C10 68.7(4) . . ?
C2 Fe1 C10 157.0(4) . . ?
C1 Fe1 C10 121.2(4) . . ?
C6 Fe1 C10 40.8(3) . . ?
C7 Fe1 C5 160.3(3) . . ?
C2 Fe1 C5 68.3(4) . . ?
C1 Fe1 C5 41.6(3) . . ?
C6 Fe1 C5 123.4(3) . . ?
C10 Fe1 C5 108.0(4) . . ?
C7 Fe1 C3 120.9(4) . . ?
C2 Fe1 C3 40.8(3) . . ?
C1 Fe1 C3 69.5(4) . . ?
C6 Fe1 C3 156.8(4) . . ?
C10 Fe1 C3 161.0(4) . . ?
C5 Fe1 C3 68.6(4) . . ?
C7 Fe1 C9 68.0(4) . . ?
C2 Fe1 C9 160.6(4) . . ?
C1 Fe1 C9 157.9(4) . . ?
C6 Fe1 C9 68.5(4) . . ?
C10 Fe1 C9 40.5(4) . . ?
C5 Fe1 C9 122.9(3) . . ?
C3 Fe1 C9 124.5(4) . . ?
C7 Fe1 C8 40.6(3) . . ?
C2 Fe1 C8 123.2(4) . . ?
C1 Fe1 C8 159.0(3) . . ?
C6 Fe1 C8 69.4(4) . . ?
C10 Fe1 C8 68.9(4) . . ?
C5 Fe1 C8 158.0(3) . . ?
C3 Fe1 C8 106.9(4) . . ?
C9 Fe1 C8 40.7(4) . . ?
C7 Fe1 C4 157.3(4) . . ?
C2 Fe1 C4 67.2(4) . . ?
C1 Fe1 C4 68.5(3) . . ?
C6 Fe1 C4 160.8(4) . . ?
C10 Fe1 C4 125.5(4) . . ?
C5 Fe1 C4 40.1(3) . . ?
C3 Fe1 C4 40.1(3) . . ?
C9 Fe1 C4 110.0(4) . . ?
C8 Fe1 C4 122.9(4) . . ?
N2 Zr1 N1 110.4(3) . . ?
N2 Zr1 N3 102.7(3) . . ?
N1 Zr1 N3 100.2(3) . . ?
N2 Zr1 P1 94.4(2) . . ?
N1 Zr1 P1 94.4(2) . . ?
N3 Zr1 P1 151.9(2) . . ?
N2 Zr1 P2 119.3(2) . . ?
N1 Zr1 P2 126.7(2) . . ?
N3 Zr1 P2 87.2(2) . . ?
P1 Zr1 P2 64.96(6) . . ?
N6 Zr2 N5 107.2(3) . . ?
N6 Zr2 N4 99.8(3) . . ?
N5 Zr2 N4 111.6(3) . . ?
N6 Zr2 C37 29.7(3) . . ?
N5 Zr2 C37 88.3(3) . . ?
N4 Zr2 C37 86.1(3) . . ?
N6 Zr2 P1 145.8(2) . . ?
N5 Zr2 P1 97.0(2) . . ?
N4 Zr2 P1 93.1(2) . . ?
C37 Zr2 P1 174.6(2) . . ?
N6 Zr2 P2 84.6(2) . . ?
N5 Zr2 P2 108.9(2) . . ?
N4 Zr2 P2 135.6(2) . . ?
C37 Zr2 P2 112.7(2) . . ?
P1 Zr2 P2 64.50(6) . . ?

_refine_diff_density_max         1.256
_refine_diff_density_min         -1.717
_refine_diff_density_rms         0.183

####################################################################### 
# 
# 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_i2180
_database_code_depnum_ccdc_archive 'CCDC 1536265'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 Fe Ni2 P2, C6 H6'
_chemical_formula_sum            'C38 H34 Fe Ni2 P2'
_chemical_formula_weight         725.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.0027(4)
_cell_length_b                   9.7307(4)
_cell_length_c                   27.0982(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.452(2)
_cell_angle_gamma                90
_cell_volume                     3164.83(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    38469
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      25.95

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.390
_exptl_absorpt_coefficient_mu    1.758
_shelx_estimated_absorpt_T_min   0.419
_shelx_estimated_absorpt_T_max   0.547
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.3592
_exptl_absorpt_correction_T_max  0.5103
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix Mo HF'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 324 frames, detector distance = 133 mm
;

_diffrn_reflns_number            31471
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.503
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5582
_reflns_number_gt                5065
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0370P)²+3.6418P] 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         5582
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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_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
C1 C 0.83050(19) 0.9672(3) 0.61364(9) 0.0262(5) Uani 1 1 d . . . . .
C2 C 0.8569(2) 0.8247(3) 0.62042(9) 0.0311(5) Uani 1 1 d . . . . .
H2A H 0.8415 0.7717 0.6490 0.037 Uiso 1 1 calc R U . . .
C3 C 0.9100(2) 0.7764(3) 0.57721(10) 0.0364(6) Uani 1 1 d . . . . .
H3A H 0.9368 0.6856 0.5720 0.044 Uiso 1 1 calc R U . . .
C4 C 0.9165(2) 0.8864(3) 0.54299(10) 0.0354(6) Uani 1 1 d . . . . .
H4A H 0.9476 0.8821 0.5109 0.043 Uiso 1 1 calc R U . . .
C5 C 0.86807(19) 1.0044(3) 0.56520(9) 0.0302(5) Uani 1 1 d . . . . .
H5A H 0.8617 1.0927 0.5505 0.036 Uiso 1 1 calc R U . . .
C6 C 0.58770(18) 0.8889(2) 0.56904(8) 0.0242(5) Uani 1 1 d . . . . .
C7 C 0.6098(2) 0.7450(3) 0.57439(9) 0.0287(5) Uani 1 1 d . . . . .
H7A H 0.5943 0.6908 0.6027 0.034 Uiso 1 1 calc R U . . .
C8 C 0.6592(2) 0.6973(3) 0.52997(10) 0.0315(5) Uani 1 1 d . . . . .
H8A H 0.6823 0.6057 0.5235 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6679(2) 0.8099(3) 0.49700(9) 0.0304(5) Uani 1 1 d . . . . .
H9A H 0.6979 0.8069 0.4647 0.037 Uiso 1 1 calc R U . . .
C10 C 0.62417(19) 0.9276(2) 0.52076(9) 0.0261(5) Uani 1 1 d . . . . .
H10A H 0.6197 1.0172 0.5070 0.031 Uiso 1 1 calc R U . . .
C11 C 0.8308(2) 1.1551(2) 0.69790(9) 0.0275(5) Uani 1 1 d . . . . .
C12 C 0.9420(2) 1.1225(3) 0.70478(10) 0.0358(6) Uani 1 1 d . . . . .
H12A H 0.9766 1.0571 0.6838 0.043 Uiso 1 1 calc R U . . .
C13 C 1.0032(3) 1.1850(3) 0.74224(13) 0.0530(8) Uani 1 1 d . . . . .
H13A H 1.0794 1.1617 0.7470 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9544(3) 1.2799(4) 0.77226(13) 0.0623(10) Uani 1 1 d . . . . .
H14A H 0.9968 1.3225 0.7978 0.075 Uiso 1 1 calc R U . . .
C15 C 0.8436(3) 1.3140(4) 0.76569(12) 0.0593(9) Uani 1 1 d . . . . .
H15A H 0.8097 1.3799 0.7866 0.071 Uiso 1 1 calc R U . . .
C16 C 0.7822(3) 1.2520(3) 0.72852(11) 0.0435(7) Uani 1 1 d . . . . .
H16A H 0.7061 1.2759 0.7239 0.052 Uiso 1 1 calc R U . . .
C17 C 0.39340(19) 1.0056(2) 0.61536(9) 0.0262(5) Uani 1 1 d . . . . .
C18 C 0.3367(2) 1.1095(3) 0.63995(9) 0.0319(5) Uani 1 1 d . . . . .
H18A H 0.3772 1.1761 0.6584 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2216(2) 1.1162(3) 0.63761(10) 0.0387(6) Uani 1 1 d . . . . .
H19A H 0.1833 1.1881 0.6541 0.046 Uiso 1 1 calc R U . . .
C20 C 0.1623(2) 1.0189(3) 0.61138(10) 0.0412(7) Uani 1 1 d . . . . .
H20A H 0.0835 1.0252 0.6092 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2169(2) 0.9126(3) 0.58838(10) 0.0387(6) Uani 1 1 d . . . . .
H21A H 0.1757 0.8441 0.5712 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3327(2) 0.9055(3) 0.59038(9) 0.0314(5) Uani 1 1 d . . . . .
H22A H 0.3703 0.8319 0.5746 0.038 Uiso 1 1 calc R U . . .
C23 C 0.6306(3) 0.7381(3) 0.71938(12) 0.0525(8) Uani 1 1 d . . . . .
H23A H 0.6627 0.6570 0.7061 0.063 Uiso 1 1 calc R U . . .
C24 C 0.6854(3) 0.8377(3) 0.74804(10) 0.0478(7) Uani 1 1 d . . . . .
H24A H 0.7627 0.8388 0.7558 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6064(3) 0.9364(3) 0.76348(10) 0.0455(7) Uani 1 1 d . . . . .
H25A H 0.6208 1.0122 0.7847 0.055 Uiso 1 1 calc R U . . .
C26 C 0.5041(3) 0.9031(4) 0.74235(11) 0.0496(8) Uani 1 1 d . . . . .
H26A H 0.4364 0.9524 0.7461 0.059 Uiso 1 1 calc R U . . .
C27 C 0.5197(3) 0.7808(4) 0.71398(12) 0.0547(9) Uani 1 1 d . . . . .
H27A H 0.4641 0.7360 0.6947 0.066 Uiso 1 1 calc R U . . .
C28 C 0.5929(2) 1.3181(3) 0.54495(10) 0.0376(6) Uani 1 1 d . . . . .
H28A H 0.5686 1.2831 0.5140 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7019(2) 1.3436(3) 0.55879(11) 0.0429(7) Uani 1 1 d . . . . .
H29A H 0.7658 1.3305 0.5389 0.051 Uiso 1 1 calc R U . . .
C30 C 0.7015(3) 1.3933(3) 0.60829(12) 0.0469(8) Uani 1 1 d . . . . .
H30A H 0.7654 1.4145 0.6278 0.056 Uiso 1 1 calc R U . . .
C31 C 0.5901(3) 1.4055(3) 0.62325(11) 0.0433(7) Uani 1 1 d . . . . .
H31A H 0.5646 1.4424 0.6536 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5239(2) 1.3531(3) 0.58507(11) 0.0385(6) Uani 1 1 d . . . . .
H32A H 0.4453 1.3427 0.5859 0.046 Uiso 1 1 calc R U . . .
C33 C 0.7985(2) 0.4849(3) 0.42764(10) 0.0781(12) Uani 1 1 d G . . . .
H33 H 0.7388 0.4510 0.4470 0.094 Uiso 1 1 calc R U . . .
C34 C 0.8823(3) 0.5629(3) 0.44956(10) 0.0814(13) Uani 1 1 d G . . . .
H34 H 0.8799 0.5824 0.4839 0.098 Uiso 1 1 calc R U . . .
C35 C 0.9697(2) 0.6124(3) 0.42126(19) 0.118(2) Uani 1 1 d G . . . .
H35 H 1.0269 0.6658 0.4362 0.141 Uiso 1 1 calc R U . . .
C36 C 0.9732(3) 0.5839(4) 0.37103(18) 0.130(3) Uani 1 1 d G . . . .
H36 H 1.0329 0.6177 0.3517 0.155 Uiso 1 1 calc R U . . .
C37 C 0.8894(4) 0.5059(4) 0.34911(9) 0.119(3) Uani 1 1 d G . . . .
H37 H 0.8918 0.4864 0.3148 0.143 Uiso 1 1 calc R U . . .
C38 C 0.8020(3) 0.4563(3) 0.37741(11) 0.0962(16) Uani 1 1 d G . . . .
H38 H 0.7447 0.4030 0.3624 0.115 Uiso 1 1 calc R U . . .
P1 P 0.74120(5) 1.06889(6) 0.65295(2) 0.02303(13) Uani 1 1 d . . . . .
P2 P 0.54527(5) 1.00509(6) 0.61729(2) 0.02280(13) Uani 1 1 d . . . . .
Fe1 Fe 0.75369(3) 0.85080(3) 0.56110(2) 0.02326(9) Uani 1 1 d . . . . .
Ni1 Ni 0.61781(2) 0.93981(3) 0.68593(2) 0.02533(9) Uani 1 1 d . . . . .
Ni2 Ni 0.63139(2) 1.19821(3) 0.61032(2) 0.02348(9) 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
C1 C2 1.434(4) . ?
C1 C5 1.437(3) . ?
C1 P1 1.811(2) . ?
C1 Fe1 2.035(2) . ?
C2 C3 1.418(4) . ?
C2 Fe1 2.038(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.419(4) . ?
C3 Fe1 2.055(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.422(4) . ?
C4 Fe1 2.048(2) . ?
C4 H4A 0.9500 . ?
C5 Fe1 2.032(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.432(3) . ?
C6 C10 1.433(3) . ?
C6 P2 1.805(2) . ?
C6 Fe1 2.040(2) . ?
C7 C8 1.423(4) . ?
C7 Fe1 2.045(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.418(4) . ?
C8 Fe1 2.053(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.417(3) . ?
C9 Fe1 2.051(2) . ?
C9 H9A 0.9500 . ?
C10 Fe1 2.035(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(4) . ?
C11 C16 1.388(4) . ?
C11 P1 1.823(2) . ?
C12 C13 1.389(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.366(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.381(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.382(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C22 1.390(4) . ?
C17 C18 1.392(4) . ?
C17 P2 1.823(2) . ?
C18 C19 1.384(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.378(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.377(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.391(4) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C27 1.401(5) . ?
C23 C24 1.402(5) . ?
C23 Ni1 2.167(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.415(4) . ?
C24 Ni1 2.111(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.389(5) . ?
C25 Ni1 2.107(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.430(5) . ?
C26 Ni1 2.088(3) . ?
C26 H26A 0.9500 . ?
C27 Ni1 2.091(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.380(4) . ?
C28 C32 1.414(4) . ?
C28 Ni2 2.168(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.426(5) . ?
C29 Ni2 2.165(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.405(5) . ?
C30 Ni2 2.078(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.396(4) . ?
C31 Ni2 2.107(3) . ?
C31 H31A 0.9500 . ?
C32 Ni2 2.095(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
P1 Ni1 2.1425(7) . ?
P1 Ni2 2.1521(7) . ?
P1 P2 2.6104(8) . ?
P2 Ni1 2.1439(7) . ?
P2 Ni2 2.1537(7) . ?

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 C5 106.8(2) . . ?
C2 C1 P1 125.73(19) . . ?
C5 C1 P1 126.25(19) . . ?
C2 C1 Fe1 69.49(14) . . ?
C5 C1 Fe1 69.19(14) . . ?
P1 C1 Fe1 116.66(12) . . ?
C3 C2 C1 108.4(2) . . ?
C3 C2 Fe1 70.39(14) . . ?
C1 C2 Fe1 69.27(13) . . ?
C3 C2 H2A 125.8 . . ?
C1 C2 H2A 125.8 . . ?
Fe1 C2 H2A 126.1 . . ?
C2 C3 C4 108.4(2) . . ?
C2 C3 Fe1 69.07(14) . . ?
C4 C3 Fe1 69.49(14) . . ?
C2 C3 H3A 125.8 . . ?
C4 C3 H3A 125.8 . . ?
Fe1 C3 H3A 127.2 . . ?
C3 C4 C5 107.9(2) . . ?
C3 C4 Fe1 70.04(15) . . ?
C5 C4 Fe1 68.99(14) . . ?
C3 C4 H4A 126.0 . . ?
C5 C4 H4A 126.0 . . ?
Fe1 C4 H4A 126.5 . . ?
C4 C5 C1 108.4(2) . . ?
C4 C5 Fe1 70.21(15) . . ?
C1 C5 Fe1 69.41(14) . . ?
C4 C5 H5A 125.8 . . ?
C1 C5 H5A 125.8 . . ?
Fe1 C5 H5A 126.2 . . ?
C7 C6 C10 106.9(2) . . ?
C7 C6 P2 126.32(18) . . ?
C10 C6 P2 125.92(18) . . ?
C7 C6 Fe1 69.66(13) . . ?
C10 C6 Fe1 69.25(13) . . ?
P2 C6 Fe1 118.15(11) . . ?
C8 C7 C6 108.1(2) . . ?
C8 C7 Fe1 69.98(14) . . ?
C6 C7 Fe1 69.28(13) . . ?
C8 C7 H7A 125.9 . . ?
C6 C7 H7A 125.9 . . ?
Fe1 C7 H7A 126.4 . . ?
C9 C8 C7 108.3(2) . . ?
C9 C8 Fe1 69.72(14) . . ?
C7 C8 Fe1 69.37(14) . . ?
C9 C8 H8A 125.8 . . ?
C7 C8 H8A 125.8 . . ?
Fe1 C8 H8A 126.7 . . ?
C10 C9 C8 108.0(2) . . ?
C10 C9 Fe1 69.12(13) . . ?
C8 C9 Fe1 69.85(14) . . ?
C10 C9 H9A 126.0 . . ?
C8 C9 H9A 126.0 . . ?
Fe1 C9 H9A 126.6 . . ?
C9 C10 C6 108.6(2) . . ?
C9 C10 Fe1 70.31(14) . . ?
C6 C10 Fe1 69.56(13) . . ?
C9 C10 H10A 125.7 . . ?
C6 C10 H10A 125.7 . . ?
Fe1 C10 H10A 126.0 . . ?
C12 C11 C16 119.0(2) . . ?
C12 C11 P1 123.3(2) . . ?
C16 C11 P1 117.6(2) . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16A 119.7 . . ?
C11 C16 H16A 119.7 . . ?
C22 C17 C18 119.1(2) . . ?
C22 C17 P2 122.19(19) . . ?
C18 C17 P2 118.74(19) . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C17 C22 C21 120.3(2) . . ?
C17 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C27 C23 C24 107.1(3) . . ?
C27 C23 Ni1 67.89(17) . . ?
C24 C23 Ni1 68.72(16) . . ?
C27 C23 H23A 126.5 . . ?
C24 C23 H23A 126.5 . . ?
Ni1 C23 H23A 128.5 . . ?
C23 C24 C25 108.7(3) . . ?
C23 C24 Ni1 73.04(17) . . ?
C25 C24 Ni1 70.28(16) . . ?
C23 C24 H24A 125.6 . . ?
C25 C24 H24A 125.6 . . ?
Ni1 C24 H24A 122.7 . . ?
C26 C25 C24 108.2(3) . . ?
C26 C25 Ni1 69.93(16) . . ?
C24 C25 Ni1 70.53(16) . . ?
C26 C25 H25A 125.9 . . ?
C24 C25 H25A 125.9 . . ?
Ni1 C25 H25A 125.2 . . ?
C25 C26 C27 107.2(3) . . ?
C25 C26 Ni1 71.41(16) . . ?
C27 C26 Ni1 70.09(16) . . ?
C25 C26 H26A 126.4 . . ?
C27 C26 H26A 126.4 . . ?
Ni1 C26 H26A 123.8 . . ?
C23 C27 C26 108.6(3) . . ?
C23 C27 Ni1 73.73(17) . . ?
C26 C27 Ni1 69.90(17) . . ?
C23 C27 H27A 125.7 . . ?
C26 C27 H27A 125.7 . . ?
Ni1 C27 H27A 122.3 . . ?
C29 C28 C32 107.9(3) . . ?
C29 C28 Ni2 71.32(15) . . ?
C32 C28 Ni2 67.89(15) . . ?
C29 C28 H28A 126.1 . . ?
C32 C28 H28A 126.1 . . ?
Ni2 C28 H28A 126.3 . . ?
C28 C29 C30 107.9(3) . . ?
C28 C29 Ni2 71.54(15) . . ?
C30 C29 Ni2 67.09(15) . . ?
C28 C29 H29A 126.1 . . ?
C30 C29 H29A 126.1 . . ?
Ni2 C29 H29A 126.8 . . ?
C31 C30 C29 108.1(3) . . ?
C31 C30 Ni2 71.51(16) . . ?
C29 C30 Ni2 73.70(16) . . ?
C31 C30 H30A 126.0 . . ?
C29 C30 H30A 126.0 . . ?
Ni2 C30 H30A 120.6 . . ?
C32 C31 C30 107.0(3) . . ?
C32 C31 Ni2 70.15(15) . . ?
C30 C31 Ni2 69.24(16) . . ?
C32 C31 H31A 126.5 . . ?
C30 C31 H31A 126.5 . . ?
Ni2 C31 H31A 125.7 . . ?
C31 C32 C28 108.9(3) . . ?
C31 C32 Ni2 71.06(16) . . ?
C28 C32 Ni2 73.42(15) . . ?
C31 C32 H32A 125.5 . . ?
C28 C32 H32A 125.5 . . ?
Ni2 C32 H32A 121.7 . . ?
C34 C33 C38 120.0 . . ?
C34 C33 H33 120.0 . . ?
C38 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C1 P1 C11 107.18(11) . . ?
C1 P1 Ni1 109.84(8) . . ?
C11 P1 Ni1 113.41(8) . . ?
C1 P1 Ni2 111.49(8) . . ?
C11 P1 Ni2 116.45(8) . . ?
Ni1 P1 Ni2 98.29(3) . . ?
C1 P1 P2 100.83(8) . . ?
C11 P1 P2 151.88(9) . . ?
Ni1 P1 P2 52.51(2) . . ?
Ni2 P1 P2 52.71(2) . . ?
C6 P2 C17 105.59(11) . . ?
C6 P2 Ni1 109.14(8) . . ?
C17 P2 Ni1 115.13(8) . . ?
C6 P2 Ni2 110.17(8) . . ?
C17 P2 Ni2 118.40(8) . . ?
Ni1 P2 Ni2 98.20(3) . . ?
C6 P2 P1 99.13(7) . . ?
C17 P2 P1 155.17(8) . . ?
Ni1 P2 P1 52.46(2) . . ?
Ni2 P2 P1 52.65(2) . . ?
C5 Fe1 C1 41.40(10) . . ?
C5 Fe1 C10 105.80(10) . . ?
C1 Fe1 C10 120.75(10) . . ?
C5 Fe1 C2 69.02(11) . . ?
C1 Fe1 C2 41.24(10) . . ?
C10 Fe1 C2 157.89(10) . . ?
C5 Fe1 C6 121.38(10) . . ?
C1 Fe1 C6 105.22(9) . . ?
C10 Fe1 C6 41.19(9) . . ?
C2 Fe1 C6 121.85(10) . . ?
C5 Fe1 C7 158.73(10) . . ?
C1 Fe1 C7 122.39(10) . . ?
C10 Fe1 C7 68.72(10) . . ?
C2 Fe1 C7 107.90(10) . . ?
C6 Fe1 C7 41.06(10) . . ?
C5 Fe1 C4 40.80(11) . . ?
C1 Fe1 C4 69.23(10) . . ?
C10 Fe1 C4 122.37(11) . . ?
C2 Fe1 C4 68.57(11) . . ?
C6 Fe1 C4 158.31(11) . . ?
C7 Fe1 C4 159.39(11) . . ?
C5 Fe1 C9 121.56(10) . . ?
C1 Fe1 C9 157.25(10) . . ?
C10 Fe1 C9 40.56(10) . . ?
C2 Fe1 C9 160.37(10) . . ?
C6 Fe1 C9 68.93(10) . . ?
C7 Fe1 C9 68.45(10) . . ?
C4 Fe1 C9 107.66(10) . . ?
C5 Fe1 C8 158.22(10) . . ?
C1 Fe1 C8 159.81(10) . . ?
C10 Fe1 C8 68.22(10) . . ?
C2 Fe1 C8 124.35(11) . . ?
C6 Fe1 C8 68.80(10) . . ?
C7 Fe1 C8 40.65(10) . . ?
C4 Fe1 C8 123.37(11) . . ?
C9 Fe1 C8 40.43(10) . . ?
C5 Fe1 C3 68.42(11) . . ?
C1 Fe1 C3 68.88(10) . . ?
C10 Fe1 C3 159.34(11) . . ?
C2 Fe1 C3 40.54(10) . . ?
C6 Fe1 C3 158.86(11) . . ?
C7 Fe1 C3 123.78(11) . . ?
C4 Fe1 C3 40.47(11) . . ?
C9 Fe1 C3 124.25(10) . . ?
C8 Fe1 C3 109.37(11) . . ?
C26 Ni1 C27 40.01(14) . . ?
C26 Ni1 C25 38.66(13) . . ?
C27 Ni1 C25 65.44(13) . . ?
C26 Ni1 C24 65.48(13) . . ?
C27 Ni1 C24 64.91(14) . . ?
C25 Ni1 C24 39.19(12) . . ?
C26 Ni1 P1 149.72(10) . . ?
C27 Ni1 P1 168.10(11) . . ?
C25 Ni1 P1 118.42(9) . . ?
C24 Ni1 P1 110.24(10) . . ?
C26 Ni1 P2 115.00(10) . . ?
C27 Ni1 P2 107.97(10) . . ?
C25 Ni1 P2 147.22(9) . . ?
C24 Ni1 P2 169.15(10) . . ?
P1 Ni1 P2 75.03(2) . . ?
C26 Ni1 C23 65.39(13) . . ?
C27 Ni1 C23 38.38(14) . . ?
C25 Ni1 C23 64.75(12) . . ?
C24 Ni1 C23 38.25(13) . . ?
P1 Ni1 C23 131.18(10) . . ?
P2 Ni1 C23 131.17(10) . . ?
C30 Ni2 C32 65.31(11) . . ?
C30 Ni2 C31 39.24(13) . . ?
C32 Ni2 C31 38.79(11) . . ?
C30 Ni2 P1 107.58(8) . . ?
C32 Ni2 P1 165.65(8) . . ?
C31 Ni2 P1 127.91(9) . . ?
C30 Ni2 P2 173.96(10) . . ?
C32 Ni2 P2 111.20(8) . . ?
C31 Ni2 P2 134.99(9) . . ?
P1 Ni2 P2 74.64(2) . . ?
C30 Ni2 C29 39.21(12) . . ?
C32 Ni2 C29 64.01(11) . . ?
C31 Ni2 C29 64.86(12) . . ?
P1 Ni2 C29 119.19(8) . . ?
P2 Ni2 C29 144.79(9) . . ?
C30 Ni2 C28 64.55(11) . . ?
C32 Ni2 C28 38.70(11) . . ?
C31 Ni2 C28 64.66(11) . . ?
P1 Ni2 C28 151.50(8) . . ?
P2 Ni2 C28 116.22(8) . . ?
C29 Ni2 C28 37.14(11) . . ?

_refine_diff_density_max         0.937
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_i2163a
_database_code_depnum_ccdc_archive 'CCDC 1536266'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H32 Fe Ni P2'
_chemical_formula_sum            'C23 H32 Fe Ni P2'
_chemical_formula_weight         484.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.4381(14)
_cell_length_b                   6.4522(3)
_cell_length_c                   18.5152(12)
_cell_angle_alpha                90
_cell_angle_beta                 116.319(5)
_cell_angle_gamma                90
_cell_volume                     2188.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9210
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.91

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.675
_shelx_estimated_absorpt_T_min   0.584
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_T_max  0.9132
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix Mo HF'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 154 frames, detector distance = 133 mm
;

_diffrn_reflns_number            5786
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.454
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.897
_reflns_number_total             3458
_reflns_number_gt                3400
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_max     0.799
_reflns_Friedel_fraction_full    0.799

_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-2014/7 (Sheldrick, 2014)'
_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)+(0.1261P)²+3.8047P] 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_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.01(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3458
_refine_ls_number_parameters     259
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.004
_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
C1 C -0.1035(3) -0.3185(9) -0.5292(3) 0.0325(13) Uani 1 1 d . . . . .
C2 C -0.1036(3) -0.4083(10) -0.4589(3) 0.0365(14) Uani 1 1 d . . . . .
H2A H -0.1038 -0.5528 -0.4492 0.044 Uiso 1 1 calc R U . . .
C3 C -0.1034(4) -0.2500(12) -0.4054(4) 0.0424(17) Uani 1 1 d . . . . .
H3A H -0.1046 -0.2682 -0.3551 0.051 Uiso 1 1 calc R U . . .
C4 C -0.1009(4) -0.0586(11) -0.4423(4) 0.0468(17) Uani 1 1 d . . . . .
H4A H -0.0988 0.0745 -0.4195 0.056 Uiso 1 1 calc R U . . .
C5 C -0.1021(3) -0.0963(10) -0.5183(4) 0.0385(15) Uani 1 1 d . . . . .
H5A H -0.1019 0.0057 -0.5552 0.046 Uiso 1 1 calc R U . . .
C6 C -0.2800(3) -0.3072(9) -0.6191(3) 0.0323(14) Uani 1 1 d . . . . .
C7 C -0.2841(3) -0.3975(10) -0.5505(3) 0.0389(15) Uani 1 1 d . . . . .
H7A H -0.2870 -0.5416 -0.5418 0.047 Uiso 1 1 calc R U . . .
C8 C -0.2832(3) -0.2367(12) -0.4975(4) 0.0433(17) Uani 1 1 d . . . . .
H8A H -0.2841 -0.2549 -0.4471 0.052 Uiso 1 1 calc R U . . .
C9 C -0.2805(4) -0.0436(13) -0.5333(4) 0.0491(18) Uani 1 1 d . . . . .
H9A H -0.2807 0.0898 -0.5116 0.059 Uiso 1 1 calc R U . . .
C10 C -0.2777(3) -0.0855(10) -0.6075(4) 0.0411(16) Uani 1 1 d . . . . .
H10A H -0.2747 0.0155 -0.6433 0.049 Uiso 1 1 calc R U . . .
C11 C -0.0093(3) -0.4698(10) -0.5928(4) 0.0381(15) Uani 1 1 d . . . . .
C12 C 0.0275(4) -0.2586(13) -0.5803(5) 0.057(2) Uani 1 1 d . . . . .
H12A H 0.0084 -0.1671 -0.5519 0.068 Uiso 1 1 calc R U . . .
H12B H 0.0175 -0.1981 -0.6327 0.068 Uiso 1 1 calc R U . . .
H12C H 0.0803 -0.2748 -0.5482 0.068 Uiso 1 1 calc R U . . .
C13 C 0.0275(4) -0.5941(13) -0.5149(5) 0.053(2) Uani 1 1 d . . . . .
H13A H 0.0778 -0.6267 -0.5045 0.063 Uiso 1 1 calc R U . . .
H13B H 0.0005 -0.7230 -0.5201 0.063 Uiso 1 1 calc R U . . .
H13C H 0.0280 -0.5123 -0.4701 0.063 Uiso 1 1 calc R U . . .
C14 C -0.0010(4) -0.5870(19) -0.6597(5) 0.079(3) Uani 1 1 d . . . . .
H14C H -0.0352 -0.7037 -0.6774 0.095 Uiso 1 1 calc R U . . .
H14B H 0.0491 -0.6392 -0.6394 0.095 Uiso 1 1 calc R U . . .
H14A H -0.0115 -0.4936 -0.7052 0.095 Uiso 1 1 calc R U . . .
C15 C -0.3699(3) -0.4555(11) -0.7766(4) 0.0408(16) Uani 1 1 d . . . . .
C16 C -0.3735(5) -0.5702(18) -0.8496(5) 0.079(3) Uani 1 1 d . . . . .
H16A H -0.3587 -0.7147 -0.8351 0.095 Uiso 1 1 calc R U . . .
H16B H -0.3406 -0.5042 -0.8683 0.095 Uiso 1 1 calc R U . . .
H16C H -0.4236 -0.5659 -0.8927 0.095 Uiso 1 1 calc R U . . .
C17 C -0.4135(4) -0.5683(13) -0.7392(5) 0.059(2) Uani 1 1 d . . . . .
H17A H -0.4640 -0.5877 -0.7802 0.071 Uiso 1 1 calc R U . . .
H17B H -0.4132 -0.4855 -0.6946 0.071 Uiso 1 1 calc R U . . .
H17C H -0.3913 -0.7037 -0.7188 0.071 Uiso 1 1 calc R U . . .
C18 C -0.4026(4) -0.2368(12) -0.8015(5) 0.052(2) Uani 1 1 d . . . . .
H18A H -0.3721 -0.1558 -0.8196 0.062 Uiso 1 1 calc R U . . .
H18B H -0.4044 -0.1678 -0.7552 0.062 Uiso 1 1 calc R U . . .
H18C H -0.4521 -0.2477 -0.8454 0.062 Uiso 1 1 calc R U . . .
C19 C -0.1934(3) -0.2845(9) -0.8453(3) 0.044(3) Uani 0.673(9) 1 d G . P A 1
H19 H -0.2026 -0.3984 -0.8811 0.053 Uiso 0.673(9) 1 calc R U P A 1
C20 C -0.2470(4) -0.1530(13) -0.8404(4) 0.062(3) Uani 0.673(9) 1 d G . P A 1
H20 H -0.2983 -0.1634 -0.8722 0.074 Uiso 0.673(9) 1 calc R U P A 1
C21 C -0.2104(6) -0.0033(11) -0.7794(5) 0.101(6) Uani 0.673(9) 1 d G . P A 1
H21 H -0.2330 0.1041 -0.7634 0.121 Uiso 0.673(9) 1 calc R U P A 1
C22 C -0.1343(6) -0.0423(12) -0.7468(4) 0.076(4) Uani 0.673(9) 1 d G . P A 1
H22 H -0.0969 0.0345 -0.7050 0.092 Uiso 0.673(9) 1 calc R U P A 1
C23 C -0.1238(3) -0.2161(13) -0.7875(4) 0.061(3) Uani 0.673(9) 1 d G . P A 1
H23 H -0.0782 -0.2761 -0.7777 0.074 Uiso 0.673(9) 1 calc R U P A 1
C24 C -0.1652(6) -0.2727(15) -0.8257(6) 0.043(5) Uiso 0.327(9) 1 d G . P A 2
H24 H -0.1446 -0.3806 -0.8440 0.051 Uiso 0.327(9) 1 calc R U P A 2
C25 C -0.2408(5) -0.2370(19) -0.8515(8) 0.051(5) Uiso 0.327(9) 1 d G . P A 2
H25 H -0.2797 -0.3168 -0.8900 0.061 Uiso 0.327(9) 1 calc R U P A 2
C26 C -0.2481(7) -0.061(2) -0.8096(10) 0.047(5) Uiso 0.327(9) 1 d G . P A 2
H26 H -0.2928 -0.0024 -0.8151 0.056 Uiso 0.327(9) 1 calc R U P A 2
C27 C -0.1770(8) 0.0120(18) -0.7579(9) 0.032(4) Uiso 0.327(9) 1 d G . P A 2
H27 H -0.1657 0.1280 -0.7228 0.038 Uiso 0.327(9) 1 calc R U P A 2
C28 C -0.1258(6) -0.1188(18) -0.7679(7) 0.060(6) Uiso 0.327(9) 1 d G . P A 2
H28 H -0.0742 -0.1057 -0.7407 0.071 Uiso 0.327(9) 1 calc R U P A 2
P1 P -0.10900(8) -0.4578(3) -0.61693(8) 0.0385(4) Uani 1 1 d . . . . .
H1 H -0.113(8) -0.59(2) -0.610(8) 0.046 Uiso 0.5 1 d . U P . .
P2 P -0.27177(8) -0.4478(3) -0.69893(8) 0.0402(4) Uani 1 1 d . . . . .
H2 H -0.265(8) -0.57(3) -0.696(9) 0.048 Uiso 0.5 1 d . U P . .
Fe1 Fe -0.19198(3) -0.22377(11) -0.51518(3) 0.02708(18) Uani 1 1 d . . . . .
Ni1 Ni -0.18823(3) -0.30478(10) -0.72659(3) 0.02954(16) 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
C1 C2 1.426(9) . ?
C1 C5 1.447(9) . ?
C1 P1 1.816(6) . ?
C1 Fe1 2.032(6) . ?
C2 C3 1.421(9) . ?
C2 Fe1 2.024(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.423(11) . ?
C3 Fe1 2.043(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.417(10) . ?
C4 Fe1 2.047(6) . ?
C4 H4A 0.9500 . ?
C5 Fe1 2.037(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.433(9) . ?
C6 C10 1.444(9) . ?
C6 P2 1.805(7) . ?
C6 Fe1 2.039(5) . ?
C7 C8 1.423(10) . ?
C7 Fe1 2.034(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.424(12) . ?
C8 Fe1 2.031(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.426(10) . ?
C9 Fe1 2.050(7) . ?
C9 H9A 0.9500 . ?
C10 Fe1 2.032(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.523(10) . ?
C11 C13 1.526(10) . ?
C11 C14 1.523(12) . ?
C11 P1 1.885(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14A 0.9800 . ?
C15 C16 1.514(12) . ?
C15 C17 1.534(12) . ?
C15 C18 1.542(10) . ?
C15 P2 1.880(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C23 1.4200 . ?
C19 C20 1.4200 . ?
C19 Ni1 2.157(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.4200 . ?
C20 Ni1 2.143(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.4200 . ?
C21 Ni1 2.134(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.4200 . ?
C22 Ni1 2.142(8) . ?
C22 H22 0.9500 . ?
C23 Ni1 2.156(8) . ?
C23 H23 0.9500 . ?
C24 C28 1.4200 . ?
C24 C25 1.4200 . ?
C24 Ni1 2.098(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.4200 . ?
C25 Ni1 2.119(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.4200 . ?
C26 Ni1 2.160(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.4200 . ?
C27 Ni1 2.164(14) . ?
C27 H27 0.9500 . ?
C28 Ni1 2.126(14) . ?
C28 H28 0.9500 . ?
P1 Ni1 2.1918(15) . ?
P1 H1 0.90(16) . ?
P2 Ni1 2.1919(19) . ?
P2 H2 0.79(16) . ?

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 C5 106.4(5) . . ?
C2 C1 P1 126.2(4) . . ?
C5 C1 P1 127.2(5) . . ?
C2 C1 Fe1 69.1(4) . . ?
C5 C1 Fe1 69.4(4) . . ?
P1 C1 Fe1 123.9(3) . . ?
C3 C2 C1 110.1(6) . . ?
C3 C2 Fe1 70.3(3) . . ?
C1 C2 Fe1 69.7(3) . . ?
C3 C2 H2A 125.0 . . ?
C1 C2 H2A 125.0 . . ?
Fe1 C2 H2A 126.6 . . ?
C4 C3 C2 106.2(6) . . ?
C4 C3 Fe1 69.8(3) . . ?
C2 C3 Fe1 68.8(3) . . ?
C4 C3 H3A 126.9 . . ?
C2 C3 H3A 126.9 . . ?
Fe1 C3 H3A 126.0 . . ?
C3 C4 C5 109.8(6) . . ?
C3 C4 Fe1 69.5(4) . . ?
C5 C4 Fe1 69.3(3) . . ?
C3 C4 H4A 125.1 . . ?
C5 C4 H4A 125.1 . . ?
Fe1 C4 H4A 127.7 . . ?
C4 C5 C1 107.4(6) . . ?
C4 C5 Fe1 70.1(4) . . ?
C1 C5 Fe1 69.0(4) . . ?
C4 C5 H5A 126.3 . . ?
C1 C5 H5A 126.3 . . ?
Fe1 C5 H5A 126.2 . . ?
C7 C6 C10 106.4(5) . . ?
C7 C6 P2 125.8(5) . . ?
C10 C6 P2 127.6(5) . . ?
C7 C6 Fe1 69.2(3) . . ?
C10 C6 Fe1 69.0(3) . . ?
P2 C6 Fe1 122.8(3) . . ?
C6 C7 C8 109.1(6) . . ?
C6 C7 Fe1 69.6(3) . . ?
C8 C7 Fe1 69.4(4) . . ?
C6 C7 H7A 125.5 . . ?
C8 C7 H7A 125.5 . . ?
Fe1 C7 H7A 127.1 . . ?
C9 C8 C7 108.0(6) . . ?
C9 C8 Fe1 70.3(4) . . ?
C7 C8 Fe1 69.6(4) . . ?
C9 C8 H8A 126.0 . . ?
C7 C8 H8A 126.0 . . ?
Fe1 C8 H8A 125.7 . . ?
C8 C9 C10 108.0(6) . . ?
C8 C9 Fe1 68.9(4) . . ?
C10 C9 Fe1 68.9(4) . . ?
C8 C9 H9A 126.0 . . ?
C10 C9 H9A 126.0 . . ?
Fe1 C9 H9A 127.8 . . ?
C9 C10 C6 108.5(6) . . ?
C9 C10 Fe1 70.2(4) . . ?
C6 C10 Fe1 69.5(3) . . ?
C9 C10 H10A 125.7 . . ?
C6 C10 H10A 125.7 . . ?
Fe1 C10 H10A 126.2 . . ?
C12 C11 C13 108.8(5) . . ?
C12 C11 C14 110.1(7) . . ?
C13 C11 C14 108.8(7) . . ?
C12 C11 P1 114.1(5) . . ?
C13 C11 P1 105.9(5) . . ?
C14 C11 P1 109.0(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14C 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
C11 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
C16 C15 C17 111.3(7) . . ?
C16 C15 C18 109.7(6) . . ?
C17 C15 C18 107.9(6) . . ?
C16 C15 P2 108.0(5) . . ?
C17 C15 P2 107.7(4) . . ?
C18 C15 P2 112.2(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C19 C20 108.0 . . ?
C23 C19 Ni1 70.7(3) . . ?
C20 C19 Ni1 70.2(3) . . ?
C23 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Ni1 C19 H19 124.7 . . ?
C21 C20 C19 108.0 . . ?
C21 C20 Ni1 70.3(2) . . ?
C19 C20 Ni1 71.2(2) . . ?
C21 C20 H20 126.0 . . ?
C19 C20 H20 126.0 . . ?
Ni1 C20 H20 124.1 . . ?
C22 C21 C20 108.0 . . ?
C22 C21 Ni1 70.9(3) . . ?
C20 C21 Ni1 71.0(2) . . ?
C22 C21 H21 126.0 . . ?
C20 C21 H21 126.0 . . ?
Ni1 C21 H21 123.7 . . ?
C23 C22 C21 108.0 . . ?
C23 C22 Ni1 71.3(2) . . ?
C21 C22 Ni1 70.3(3) . . ?
C23 C22 H22 126.0 . . ?
C21 C22 H22 126.0 . . ?
Ni1 C22 H22 124.1 . . ?
C22 C23 C19 108.0 . . ?
C22 C23 Ni1 70.2(2) . . ?
C19 C23 Ni1 70.8(2) . . ?
C22 C23 H23 126.0 . . ?
C19 C23 H23 126.0 . . ?
Ni1 C23 H23 124.6 . . ?
C28 C24 C25 108.0 . . ?
C28 C24 Ni1 71.4(5) . . ?
C25 C24 Ni1 71.1(5) . . ?
C28 C24 H24 126.0 . . ?
C25 C24 H24 126.0 . . ?
Ni1 C24 H24 123.1 . . ?
C24 C25 C26 108.0 . . ?
C24 C25 Ni1 69.5(5) . . ?
C26 C25 Ni1 72.2(4) . . ?
C24 C25 H25 126.0 . . ?
C26 C25 H25 126.0 . . ?
Ni1 C25 H25 123.9 . . ?
C27 C26 C25 108.0 . . ?
C27 C26 Ni1 71.0(5) . . ?
C25 C26 Ni1 69.1(4) . . ?
C27 C26 H26 126.0 . . ?
C25 C26 H26 126.0 . . ?
Ni1 C26 H26 125.5 . . ?
C26 C27 C28 108.0 . . ?
C26 C27 Ni1 70.7(5) . . ?
C28 C27 Ni1 69.2(4) . . ?
C26 C27 H27 126.0 . . ?
C28 C27 H27 126.0 . . ?
Ni1 C27 H27 125.7 . . ?
C24 C28 C27 108.0 . . ?
C24 C28 Ni1 69.3(4) . . ?
C27 C28 Ni1 72.1(5) . . ?
C24 C28 H28 126.0 . . ?
C27 C28 H28 126.0 . . ?
Ni1 C28 H28 124.2 . . ?
C1 P1 C11 100.2(3) . . ?
C1 P1 Ni1 109.47(18) . . ?
C11 P1 Ni1 121.0(2) . . ?
C1 P1 H1 109(10) . . ?
C11 P1 H1 95(10) . . ?
Ni1 P1 H1 120(8) . . ?
C6 P2 C15 100.6(3) . . ?
C6 P2 Ni1 110.2(2) . . ?
C15 P2 Ni1 120.7(2) . . ?
C6 P2 H2 122(10) . . ?
C15 P2 H2 97(10) . . ?
Ni1 P2 H2 107(10) . . ?
C2 Fe1 C10 158.6(3) . . ?
C2 Fe1 C1 41.2(2) . . ?
C10 Fe1 C1 120.6(3) . . ?
C2 Fe1 C5 69.0(3) . . ?
C10 Fe1 C5 104.5(3) . . ?
C1 Fe1 C5 41.6(2) . . ?
C2 Fe1 C6 122.9(2) . . ?
C10 Fe1 C6 41.6(2) . . ?
C1 Fe1 C6 105.2(2) . . ?
C5 Fe1 C6 120.6(3) . . ?
C2 Fe1 C7 109.2(3) . . ?
C10 Fe1 C7 69.0(3) . . ?
C1 Fe1 C7 122.9(3) . . ?
C5 Fe1 C7 158.6(3) . . ?
C6 Fe1 C7 41.2(2) . . ?
C2 Fe1 C8 124.5(3) . . ?
C10 Fe1 C8 69.1(3) . . ?
C1 Fe1 C8 160.1(3) . . ?
C5 Fe1 C8 157.6(3) . . ?
C6 Fe1 C8 69.7(3) . . ?
C7 Fe1 C8 41.0(3) . . ?
C2 Fe1 C3 40.9(3) . . ?
C10 Fe1 C3 157.8(3) . . ?
C1 Fe1 C3 69.8(3) . . ?
C5 Fe1 C3 69.4(3) . . ?
C6 Fe1 C3 159.8(3) . . ?
C7 Fe1 C3 124.1(3) . . ?
C8 Fe1 C3 107.9(3) . . ?
C2 Fe1 C4 67.9(3) . . ?
C10 Fe1 C4 121.2(3) . . ?
C1 Fe1 C4 68.9(3) . . ?
C5 Fe1 C4 40.6(3) . . ?
C6 Fe1 C4 157.3(3) . . ?
C7 Fe1 C4 160.1(3) . . ?
C8 Fe1 C4 123.1(3) . . ?
C3 Fe1 C4 40.7(3) . . ?
C2 Fe1 C9 160.0(3) . . ?
C10 Fe1 C9 40.9(3) . . ?
C1 Fe1 C9 157.1(3) . . ?
C5 Fe1 C9 120.5(3) . . ?
C6 Fe1 C9 69.5(3) . . ?
C7 Fe1 C9 68.6(3) . . ?
C8 Fe1 C9 40.8(3) . . ?
C3 Fe1 C9 122.6(3) . . ?
C4 Fe1 C9 106.9(3) . . ?
C24 Ni1 C25 39.4(2) . . ?
C24 Ni1 C28 39.3(2) . . ?
C25 Ni1 C28 65.5(3) . . ?
C21 Ni1 C20 38.78(12) . . ?
C21 Ni1 C22 38.79(14) . . ?
C20 Ni1 C22 64.84(18) . . ?
C21 Ni1 C19 64.74(16) . . ?
C20 Ni1 C19 38.56(9) . . ?
C22 Ni1 C19 64.61(17) . . ?
C21 Ni1 C23 64.76(19) . . ?
C20 Ni1 C23 64.60(15) . . ?
C22 Ni1 C23 38.58(14) . . ?
C19 Ni1 C23 38.44(11) . . ?
C24 Ni1 C26 65.3(3) . . ?
C25 Ni1 C26 38.7(2) . . ?
C28 Ni1 C26 64.8(3) . . ?
C24 Ni1 C27 65.2(3) . . ?
C25 Ni1 C27 64.9(3) . . ?
C28 Ni1 C27 38.6(2) . . ?
C26 Ni1 C27 38.3(2) . . ?
C24 Ni1 P2 138.3(3) . . ?
C25 Ni1 P2 105.7(3) . . ?
C28 Ni1 P2 167.4(3) . . ?
C21 Ni1 P2 117.5(3) . . ?
C20 Ni1 P2 105.5(2) . . ?
C22 Ni1 P2 152.6(3) . . ?
C19 Ni1 P2 124.89(15) . . ?
C23 Ni1 P2 162.46(18) . . ?
C26 Ni1 P2 102.6(4) . . ?
C27 Ni1 P2 130.2(4) . . ?
C24 Ni1 P1 119.7(3) . . ?
C25 Ni1 P1 155.9(4) . . ?
C28 Ni1 P1 105.8(3) . . ?
C21 Ni1 P1 139.0(3) . . ?
C20 Ni1 P1 167.96(19) . . ?
C22 Ni1 P1 107.0(2) . . ?
C19 Ni1 P1 130.81(16) . . ?
C23 Ni1 P1 103.42(17) . . ?
C26 Ni1 P1 160.0(4) . . ?
C27 Ni1 P1 123.4(4) . . ?
P2 Ni1 P1 85.76(6) . . ?

_refine_diff_density_max         3.442
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.157

####################################################################### 
# 
# 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_i2153
_database_code_depnum_ccdc_archive 'CCDC 1536267'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C46 H64 Fe2 Ni4 O2 P4, C28 H36 Fe Ni2 P2, 3(C6 H6)
;

_chemical_formula_sum            'C92 H118 Fe3 Ni6 O2 P6'
_chemical_formula_weight         1961.49

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'
Fe Fe 0.3463 0.8444 '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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.1479(4)
_cell_length_b                   18.7714(6)
_cell_length_c                   45.1642(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.353(3)
_cell_angle_gamma                90
_cell_volume                     8550.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    67245
_cell_measurement_theta_min      1.36
_cell_measurement_theta_max      25.98

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             4088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.944
_shelx_estimated_absorpt_T_min   0.533
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.4509
_exptl_absorpt_correction_T_max  0.8561
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix Mo HF'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 751 frames, detector distance = 133 mm
;

_diffrn_reflns_number            56233
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0504
_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       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         1.815
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7535
_reflns_number_gt                6600
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0299P)²+14.8049P] 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         7535
_refine_ls_number_parameters     504
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.037
_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_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
C1 C 0.1267(2) 0.05804(12) 0.27297(5) 0.0244(5) Uani 1 1 d . . . . .
C2 C 0.0655(2) 0.10336(13) 0.29307(5) 0.0313(5) Uani 1 1 d . . . . .
H2 H 0.0129 0.0880 0.3080 0.038 Uiso 1 1 calc R U . . .
C3 C 0.0968(3) 0.17539(13) 0.28680(6) 0.0393(6) Uani 1 1 d . . . . .
H3 H 0.0686 0.2163 0.2967 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1776(3) 0.17514(13) 0.26313(6) 0.0394(6) Uani 1 1 d . . . . .
H4 H 0.2129 0.2160 0.2544 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1968(2) 0.10340(13) 0.25462(5) 0.0311(5) Uani 1 1 d . . . . .
H5 H 0.2476 0.0881 0.2394 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2700(2) -0.11642(14) 0.21283(6) 0.0366(6) Uani 1 1 d . . . . .
H6 H 0.3374 -0.1297 0.2281 0.044 Uiso 1 1 calc R U . . .
C7 C 0.1647(2) -0.15996(13) 0.20078(5) 0.0331(5) Uani 1 1 d . . . . .
H7 H 0.1503 -0.2084 0.2056 0.040 Uiso 1 1 calc R U . . .
C8 C 0.0849(2) -0.11789(14) 0.18025(5) 0.0342(6) Uani 1 1 d . . . . .
H8 H 0.0037 -0.1325 0.1695 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1450(3) -0.05002(14) 0.17823(5) 0.0359(6) Uani 1 1 d . . . . .
H9 H 0.1129 -0.0122 0.1655 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2588(3) -0.04882(14) 0.19818(6) 0.0384(6) Uani 1 1 d . . . . .
H10 H 0.3186 -0.0100 0.2016 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2503(2) -0.07085(12) 0.29545(5) 0.0276(5) Uani 1 1 d . . . . .
C12 C 0.3811(2) -0.04438(15) 0.28578(6) 0.0375(6) Uani 1 1 d . . . . .
H12A H 0.4549 -0.0624 0.2996 0.045 Uiso 1 1 calc R U . . .
H12B H 0.3822 0.0078 0.2859 0.045 Uiso 1 1 calc R U . . .
H12C H 0.3902 -0.0616 0.2656 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2380(3) -0.04130(14) 0.32675(5) 0.0350(6) Uani 1 1 d . . . . .
H13A H 0.2462 0.0107 0.3265 0.042 Uiso 1 1 calc R U . . .
H13B H 0.3086 -0.0613 0.3409 0.042 Uiso 1 1 calc R U . . .
H13C H 0.1515 -0.0544 0.3328 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2481(3) -0.15201(14) 0.29591(6) 0.0399(6) Uani 1 1 d . . . . .
H14C H 0.1636 -0.1685 0.3021 0.048 Uiso 1 1 calc R U . . .
H14B H 0.3213 -0.1695 0.3100 0.048 Uiso 1 1 calc R U . . .
H14A H 0.2579 -0.1702 0.2759 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4052(2) 0.39468(11) 0.43179(5) 0.0231(4) Uani 1 1 d . . . . .
C16 C 0.5279(2) 0.38474(12) 0.45007(5) 0.0285(5) Uani 1 1 d . . . . .
H16 H 0.5373 0.3687 0.4701 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6331(2) 0.40267(13) 0.43331(6) 0.0337(5) Uani 1 1 d . . . . .
H17 H 0.7250 0.4007 0.4402 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5773(2) 0.42404(12) 0.40445(5) 0.0318(5) Uani 1 1 d . . . . .
H18 H 0.6254 0.4386 0.3886 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4370(2) 0.41981(12) 0.40341(5) 0.0271(5) Uani 1 1 d . . . . .
H19 H 0.3750 0.4316 0.3868 0.033 Uiso 1 1 calc R U . . .
C20 C 0.3999(2) 0.23612(11) 0.40997(5) 0.0226(4) Uani 1 1 d . . . . .
C21 C 0.5225(2) 0.22067(12) 0.42778(5) 0.0274(5) Uani 1 1 d . . . . .
H21 H 0.5318 0.2056 0.4480 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6274(2) 0.23170(12) 0.41006(6) 0.0331(5) Uani 1 1 d . . . . .
H22 H 0.7191 0.2252 0.4163 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5724(2) 0.25399(12) 0.38141(5) 0.0312(5) Uani 1 1 d . . . . .
H23 H 0.6208 0.2653 0.3652 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4327(2) 0.25661(11) 0.38104(5) 0.0259(5) Uani 1 1 d . . . . .
H24 H 0.3714 0.2697 0.3645 0.031 Uiso 1 1 calc R U . . .
C25 C 0.0706(3) 0.39456(19) 0.36637(7) 0.0550(9) Uani 1 1 d . . . . .
H25 H 0.1257 0.4311 0.3600 0.066 Uiso 1 1 calc R U . . .
C26 C 0.0672(3) 0.3253(3) 0.35660(6) 0.0713(13) Uani 1 1 d . . . . .
H26 H 0.1188 0.3048 0.3425 0.086 Uiso 1 1 calc R U . . .
C27 C -0.0324(3) 0.28930(16) 0.37246(7) 0.0556(9) Uani 1 1 d . . . . .
H27 H -0.0559 0.2403 0.3712 0.067 Uiso 1 1 calc R U . . .
C28 C -0.0850(2) 0.34024(16) 0.38941(6) 0.0421(6) Uani 1 1 d . . . . .
H28 H -0.1562 0.3333 0.4011 0.051 Uiso 1 1 calc R U . . .
C29 C -0.0183(3) 0.40230(16) 0.38676(7) 0.0468(7) Uani 1 1 d . . . . .
H29 H -0.0316 0.4448 0.3975 0.056 Uiso 1 1 calc R U . . .
C30 C 0.1898(2) 0.45619(12) 0.45860(5) 0.0299(5) Uani 1 1 d . . . . .
C31 C 0.1849(3) 0.51660(13) 0.43569(6) 0.0381(6) Uani 1 1 d . . . . .
H31A H 0.1565 0.5607 0.4447 0.046 Uiso 1 1 calc R U . . .
H31B H 0.1219 0.5043 0.4184 0.046 Uiso 1 1 calc R U . . .
H31C H 0.2733 0.5234 0.4293 0.046 Uiso 1 1 calc R U . . .
C32 C 0.0533(3) 0.44369(15) 0.46865(7) 0.0456(7) Uani 1 1 d . . . . .
H32A H -0.0070 0.4256 0.4519 0.055 Uiso 1 1 calc R U . . .
H32B H 0.0187 0.4887 0.4757 0.055 Uiso 1 1 calc R U . . .
H32C H 0.0602 0.4088 0.4849 0.055 Uiso 1 1 calc R U . . .
C33 C 0.2905(3) 0.47763(13) 0.48509(6) 0.0398(6) Uani 1 1 d . . . . .
H33C H 0.3043 0.4376 0.4990 0.048 Uiso 1 1 calc R U . . .
H33B H 0.2564 0.5186 0.4953 0.048 Uiso 1 1 calc R U . . .
H33A H 0.3749 0.4904 0.4778 0.048 Uiso 1 1 calc R U . . .
C34 C 0.1818(2) 0.14261(12) 0.41545(5) 0.0296(5) Uani 1 1 d . . . . .
C35 C 0.2861(3) 0.09090(12) 0.43026(6) 0.0359(6) Uani 1 1 d . . . . .
H35A H 0.3676 0.0948 0.4206 0.043 Uiso 1 1 calc R U . . .
H35B H 0.2522 0.0421 0.4282 0.043 Uiso 1 1 calc R U . . .
H35C H 0.3051 0.1028 0.4514 0.043 Uiso 1 1 calc R U . . .
C36 C 0.1675(3) 0.12860(14) 0.38179(6) 0.0400(6) Uani 1 1 d . . . . .
H36A H 0.1381 0.0794 0.3779 0.048 Uiso 1 1 calc R U . . .
H36B H 0.2533 0.1359 0.3742 0.048 Uiso 1 1 calc R U . . .
H36C H 0.1021 0.1615 0.3718 0.048 Uiso 1 1 calc R U . . .
C37 C 0.0491(3) 0.13174(14) 0.42768(7) 0.0456(7) Uani 1 1 d . . . . .
H37A H 0.0597 0.1404 0.4492 0.055 Uiso 1 1 calc R U . . .
H37B H 0.0187 0.0828 0.4238 0.055 Uiso 1 1 calc R U . . .
H37C H -0.0163 0.1651 0.4179 0.055 Uiso 1 1 calc R U . . .
C38 C 0.4942(4) 0.13127(17) 0.32019(9) 0.0638(10) Uani 1 1 d . . . . .
H38A H 0.4027 0.1324 0.3129 0.077 Uiso 1 1 calc R U . . .
C39 C 0.5852(4) 0.16609(17) 0.30509(7) 0.0652(10) Uani 1 1 d . . . . .
H39A H 0.5565 0.1915 0.2873 0.078 Uiso 1 1 calc R U . . .
C40 C 0.7170(4) 0.16433(16) 0.31549(8) 0.0583(9) Uani 1 1 d . . . . .
H40A H 0.7799 0.1882 0.3049 0.070 Uiso 1 1 calc R U . . .
C41 C 0.7576(3) 0.12837(15) 0.34095(7) 0.0493(7) Uani 1 1 d . . . . .
H41A H 0.8490 0.1273 0.3482 0.059 Uiso 1 1 calc R U . . .
C42 C 0.6675(3) 0.09368(15) 0.35616(7) 0.0522(8) Uani 1 1 d . . . . .
H42A H 0.6965 0.0687 0.3740 0.063 Uiso 1 1 calc R U . . .
C43 C 0.5362(3) 0.09491(16) 0.34583(8) 0.0559(8) Uani 1 1 d . . . . .
H43A H 0.4738 0.0706 0.3564 0.067 Uiso 1 1 calc R U . . .
C44 C 0.7995(3) 0.19499(15) 0.48432(6) 0.0403(6) Uani 1 1 d . . . . .
H44A H 0.8336 0.1571 0.4735 0.048 Uiso 1 1 calc R U . . .
C45 C 0.6931(3) 0.18350(15) 0.49998(6) 0.0423(6) Uani 1 1 d . . . . .
H45A H 0.6538 0.1376 0.5000 0.051 Uiso 1 1 calc R U . . .
C46 C 0.6430(3) 0.23841(15) 0.51570(6) 0.0431(6) Uani 1 1 d . . . . .
H46A H 0.5693 0.2304 0.5265 0.052 Uiso 1 1 calc R U . . .
Fe1 Fe 0.0000 0.12605(2) 0.2500 0.02666(11) Uani 1 2 d S T P . .
Fe2 Fe 0.51832(3) 0.32277(2) 0.41308(2) 0.02246(8) Uani 1 1 d . . . . .
Ni1 Ni 0.09135(3) -0.06924(2) 0.22270(2) 0.02060(7) Uani 1 1 d . . . . .
Ni2 Ni 0.12021(3) 0.32539(2) 0.40404(2) 0.02244(7) Uani 1 1 d . . . . .
Ni3 Ni 0.25174(3) 0.27471(2) 0.46918(2) 0.02549(8) Uani 1 1 d . . . . .
O1 O 0.2494(3) 0.18883(10) 0.49151(4) 0.0701(8) Uani 1 1 d D . . . .
H1B H 0.249(4) 0.1447(12) 0.4840(8) 0.084 Uiso 1 1 d D U . . .
P1 P 0.10706(5) -0.03812(3) 0.26921(2) 0.01971(12) Uani 1 1 d . . . . .
P2 P 0.24330(5) 0.37063(3) 0.44179(2) 0.02071(12) Uani 1 1 d . . . . .
P3 P 0.23819(5) 0.23703(3) 0.42332(2) 0.02061(12) 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
C1 C5 1.432(3) . ?
C1 C2 1.435(3) . ?
C1 P1 1.822(2) . ?
C1 Fe1 2.016(2) . ?
C2 C3 1.425(3) . ?
C2 Fe1 2.030(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(4) . ?
C3 Fe1 2.056(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(4) . ?
C4 Fe1 2.053(3) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.030(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(4) . ?
C6 C10 1.430(4) . ?
C6 Ni1 2.110(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(4) . ?
C7 Ni1 2.144(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.420(4) . ?
C8 Ni1 2.118(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(4) . ?
C9 Ni1 2.169(2) . ?
C9 H9 0.9500 . ?
C10 Ni1 2.162(2) . ?
C10 H10 0.9500 . ?
C11 C14 1.524(3) . ?
C11 C12 1.526(3) . ?
C11 C13 1.536(3) . ?
C11 P1 1.874(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14A 0.9800 . ?
C15 C16 1.428(3) . ?
C15 C19 1.436(3) . ?
C15 P2 1.809(2) . ?
C15 Fe2 2.017(2) . ?
C16 C17 1.417(3) . ?
C16 Fe2 2.029(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.420(4) . ?
C17 Fe2 2.051(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.422(3) . ?
C18 Fe2 2.043(2) . ?
C18 H18 0.9500 . ?
C19 Fe2 2.028(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.435(3) . ?
C20 C24 1.436(3) . ?
C20 P3 1.810(2) . ?
C20 Fe2 2.018(2) . ?
C21 C22 1.416(3) . ?
C21 Fe2 2.027(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.415(4) . ?
C22 Fe2 2.050(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.416(3) . ?
C23 Fe2 2.046(2) . ?
C23 H23 0.9500 . ?
C24 Fe2 2.028(2) . ?
C24 H24 0.9500 . ?
C25 C29 1.367(5) . ?
C25 C26 1.373(5) . ?
C25 Ni2 2.155(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.467(5) . ?
C26 Ni2 2.151(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.369(4) . ?
C27 Ni2 2.098(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.359(4) . ?
C28 Ni2 2.132(2) . ?
C28 H28 0.9500 . ?
C29 Ni2 2.104(3) . ?
C29 H29 0.9500 . ?
C30 C32 1.523(4) . ?
C30 C31 1.532(3) . ?
C30 C33 1.539(4) . ?
C30 P2 1.882(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33C 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33A 0.9800 . ?
C34 C37 1.525(3) . ?
C34 C36 1.534(3) . ?
C34 C35 1.534(3) . ?
C34 P3 1.884(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.371(5) . ?
C38 C39 1.373(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.369(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.357(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.368(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.362(5) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 C45 1.371(4) . ?
C44 C46 1.380(4) 7_656 ?
C44 H44A 0.9500 . ?
C45 C46 1.380(4) . ?
C45 H45A 0.9500 . ?
C46 C44 1.380(4) 7_656 ?
C46 H46A 0.9500 . ?
Fe1 C1 2.016(2) 2 ?
Fe1 C2 2.030(2) 2 ?
Fe1 C5 2.030(2) 2 ?
Fe1 C4 2.053(3) 2 ?
Fe1 C3 2.056(2) 2 ?
Ni1 P1 2.1659(6) 2 ?
Ni1 P1 2.1689(6) . ?
Ni2 P3 2.1707(6) . ?
Ni2 P2 2.1719(6) . ?
Ni3 O1 1.9030(18) . ?
Ni3 O1 1.9038(18) 7_556 ?
Ni3 P3 2.1789(6) . ?
Ni3 P2 2.1809(6) . ?
Ni3 Ni3 2.9381(5) 7_556 ?
O1 Ni3 1.9037(18) 7_556 ?
O1 H1B 0.895(19) . ?
P1 Ni1 2.1660(6) 2 ?
P1 P1 2.6263(11) 2 ?
P2 P3 2.6418(8) . ?

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
C5 C1 C2 107.0(2) . . ?
C5 C1 P1 126.25(17) . . ?
C2 C1 P1 126.59(17) . . ?
C5 C1 Fe1 69.83(13) . . ?
C2 C1 Fe1 69.77(13) . . ?
P1 C1 Fe1 121.51(11) . . ?
C3 C2 C1 108.4(2) . . ?
C3 C2 Fe1 70.55(14) . . ?
C1 C2 Fe1 68.69(13) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 126.5 . . ?
C4 C3 C2 107.9(2) . . ?
C4 C3 Fe1 69.71(15) . . ?
C2 C3 Fe1 68.63(14) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 127.2 . . ?
C3 C4 C5 108.4(2) . . ?
C3 C4 Fe1 69.93(15) . . ?
C5 C4 Fe1 68.81(14) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Fe1 C4 H4 127.0 . . ?
C4 C5 C1 108.4(2) . . ?
C4 C5 Fe1 70.49(15) . . ?
C1 C5 Fe1 68.73(13) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 126.5 . . ?
C7 C6 C10 108.6(2) . . ?
C7 C6 Ni1 72.03(13) . . ?
C10 C6 Ni1 72.45(14) . . ?
C7 C6 H6 125.7 . . ?
C10 C6 H6 125.7 . . ?
Ni1 C6 H6 121.5 . . ?
C8 C7 C6 106.7(2) . . ?
C8 C7 Ni1 69.76(13) . . ?
C6 C7 Ni1 69.37(13) . . ?
C8 C7 H7 126.7 . . ?
C6 C7 H7 126.7 . . ?
Ni1 C7 H7 125.8 . . ?
C7 C8 C9 109.0(2) . . ?
C7 C8 Ni1 71.76(14) . . ?
C9 C8 Ni1 72.59(13) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 H8 125.5 . . ?
Ni1 C8 H8 121.8 . . ?
C10 C9 C8 107.8(2) . . ?
C10 C9 Ni1 71.12(14) . . ?
C8 C9 Ni1 68.74(13) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
Ni1 C9 H9 125.6 . . ?
C9 C10 C6 107.8(2) . . ?
C9 C10 Ni1 71.62(14) . . ?
C6 C10 Ni1 68.47(13) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Ni1 C10 H10 125.4 . . ?
C14 C11 C12 110.1(2) . . ?
C14 C11 C13 110.2(2) . . ?
C12 C11 C13 107.91(19) . . ?
C14 C11 P1 108.97(16) . . ?
C12 C11 P1 110.52(16) . . ?
C13 C11 P1 109.11(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14C 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
C11 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
C16 C15 C19 107.0(2) . . ?
C16 C15 P2 125.50(17) . . ?
C19 C15 P2 127.23(17) . . ?
C16 C15 Fe2 69.79(13) . . ?
C19 C15 Fe2 69.60(13) . . ?
P2 C15 Fe2 120.82(11) . . ?
C17 C16 C15 108.7(2) . . ?
C17 C16 Fe2 70.52(14) . . ?
C15 C16 Fe2 68.89(12) . . ?
C17 C16 H16 125.6 . . ?
C15 C16 H16 125.6 . . ?
Fe2 C16 H16 126.5 . . ?
C16 C17 C18 108.0(2) . . ?
C16 C17 Fe2 68.85(13) . . ?
C18 C17 Fe2 69.43(13) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
Fe2 C17 H17 127.3 . . ?
C17 C18 C19 108.1(2) . . ?
C17 C18 Fe2 69.98(13) . . ?
C19 C18 Fe2 68.95(13) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
Fe2 C18 H18 126.7 . . ?
C18 C19 C15 108.2(2) . . ?
C18 C19 Fe2 70.16(13) . . ?
C15 C19 Fe2 68.82(12) . . ?
C18 C19 H19 125.9 . . ?
C15 C19 H19 125.9 . . ?
Fe2 C19 H19 126.7 . . ?
C21 C20 C24 106.86(19) . . ?
C21 C20 P3 125.25(17) . . ?
C24 C20 P3 127.66(17) . . ?
C21 C20 Fe2 69.56(12) . . ?
C24 C20 Fe2 69.58(12) . . ?
P3 C20 Fe2 121.61(11) . . ?
C22 C21 C20 108.3(2) . . ?
C22 C21 Fe2 70.52(13) . . ?
C20 C21 Fe2 68.89(12) . . ?
C22 C21 H21 125.9 . . ?
C20 C21 H21 125.9 . . ?
Fe2 C21 H21 126.3 . . ?
C23 C22 C21 108.3(2) . . ?
C23 C22 Fe2 69.68(13) . . ?
C21 C22 Fe2 68.83(13) . . ?
C23 C22 H22 125.8 . . ?
C21 C22 H22 125.8 . . ?
Fe2 C22 H22 127.2 . . ?
C22 C23 C24 108.3(2) . . ?
C22 C23 Fe2 69.91(14) . . ?
C24 C23 Fe2 68.97(13) . . ?
C22 C23 H23 125.8 . . ?
C24 C23 H23 125.8 . . ?
Fe2 C23 H23 126.9 . . ?
C23 C24 C20 108.2(2) . . ?
C23 C24 Fe2 70.36(13) . . ?
C20 C24 Fe2 68.84(12) . . ?
C23 C24 H24 125.9 . . ?
C20 C24 H24 125.9 . . ?
Fe2 C24 H24 126.5 . . ?
C29 C25 C26 108.8(3) . . ?
C29 C25 Ni2 69.26(16) . . ?
C26 C25 Ni2 71.22(17) . . ?
C29 C25 H25 125.6 . . ?
C26 C25 H25 125.6 . . ?
Ni2 C25 H25 125.5 . . ?
C25 C26 C27 105.9(3) . . ?
C25 C26 Ni2 71.60(17) . . ?
C27 C26 Ni2 67.90(15) . . ?
C25 C26 H26 127.1 . . ?
C27 C26 H26 127.1 . . ?
Ni2 C26 H26 125.0 . . ?
C28 C27 C26 106.5(3) . . ?
C28 C27 Ni2 72.44(16) . . ?
C26 C27 Ni2 71.72(16) . . ?
C28 C27 H27 126.8 . . ?
C26 C27 H27 126.8 . . ?
Ni2 C27 H27 120.9 . . ?
C29 C28 C27 108.7(3) . . ?
C29 C28 Ni2 70.19(15) . . ?
C27 C28 Ni2 69.80(15) . . ?
C29 C28 H28 125.6 . . ?
C27 C28 H28 125.6 . . ?
Ni2 C28 H28 126.0 . . ?
C28 C29 C25 109.9(3) . . ?
C28 C29 Ni2 72.40(16) . . ?
C25 C29 Ni2 73.33(17) . . ?
C28 C29 H29 125.1 . . ?
C25 C29 H29 125.1 . . ?
Ni2 C29 H29 120.9 . . ?
C32 C30 C31 110.7(2) . . ?
C32 C30 C33 110.9(2) . . ?
C31 C30 C33 107.5(2) . . ?
C32 C30 P2 107.54(17) . . ?
C31 C30 P2 110.40(16) . . ?
C33 C30 P2 109.90(17) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33C 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33C C33 H33B 109.5 . . ?
C30 C33 H33A 109.5 . . ?
H33C C33 H33A 109.5 . . ?
H33B C33 H33A 109.5 . . ?
C37 C34 C36 110.2(2) . . ?
C37 C34 C35 110.6(2) . . ?
C36 C34 C35 108.0(2) . . ?
C37 C34 P3 108.63(16) . . ?
C36 C34 P3 109.98(17) . . ?
C35 C34 P3 109.42(16) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 119.6(3) . . ?
C43 C38 H38A 120.2 . . ?
C39 C38 H38A 120.2 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C41 C40 C39 119.7(3) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
C40 C41 C42 120.4(3) . . ?
C40 C41 H41A 119.8 . . ?
C42 C41 H41A 119.8 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C42 C43 C38 119.9(3) . . ?
C42 C43 H43A 120.0 . . ?
C38 C43 H43A 120.0 . . ?
C45 C44 C46 120.0(3) . 7_656 ?
C45 C44 H44A 120.0 . . ?
C46 C44 H44A 120.0 7_656 . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C44 C46 C45 119.8(3) 7_656 . ?
C44 C46 H46A 120.1 7_656 . ?
C45 C46 H46A 120.1 . . ?
C1 Fe1 C1 101.41(12) . 2 ?
C1 Fe1 C2 118.87(9) . 2 ?
C1 Fe1 C2 41.53(9) 2 2 ?
C1 Fe1 C2 41.54(9) . . ?
C1 Fe1 C2 118.87(9) 2 . ?
C2 Fe1 C2 155.78(13) 2 . ?
C1 Fe1 C5 118.98(9) . 2 ?
C1 Fe1 C5 41.45(9) 2 2 ?
C2 Fe1 C5 69.12(10) 2 2 ?
C2 Fe1 C5 105.58(10) . 2 ?
C1 Fe1 C5 41.45(9) . . ?
C1 Fe1 C5 118.97(9) 2 . ?
C2 Fe1 C5 105.57(10) 2 . ?
C2 Fe1 C5 69.13(10) . . ?
C5 Fe1 C5 155.83(14) 2 . ?
C1 Fe1 C4 157.31(10) . 2 ?
C1 Fe1 C4 69.27(10) 2 2 ?
C2 Fe1 C4 68.50(10) 2 2 ?
C2 Fe1 C4 123.70(10) . 2 ?
C5 Fe1 C4 40.69(10) 2 2 ?
C5 Fe1 C4 161.12(11) . 2 ?
C1 Fe1 C4 69.27(10) . . ?
C1 Fe1 C4 157.31(10) 2 . ?
C2 Fe1 C4 123.70(10) 2 . ?
C2 Fe1 C4 68.50(10) . . ?
C5 Fe1 C4 161.12(11) 2 . ?
C5 Fe1 C4 40.69(10) . . ?
C4 Fe1 C4 126.65(15) 2 . ?
C1 Fe1 C3 69.42(10) . . ?
C1 Fe1 C3 157.25(10) 2 . ?
C2 Fe1 C3 161.07(10) 2 . ?
C2 Fe1 C3 40.81(10) . . ?
C5 Fe1 C3 123.67(11) 2 . ?
C5 Fe1 C3 68.55(11) . . ?
C4 Fe1 C3 110.94(11) 2 . ?
C4 Fe1 C3 40.36(11) . . ?
C1 Fe1 C3 157.25(10) . 2 ?
C1 Fe1 C3 69.42(10) 2 2 ?
C2 Fe1 C3 40.81(10) 2 2 ?
C2 Fe1 C3 161.07(10) . 2 ?
C5 Fe1 C3 68.55(11) 2 2 ?
C5 Fe1 C3 123.67(11) . 2 ?
C4 Fe1 C3 40.36(11) 2 2 ?
C4 Fe1 C3 110.94(11) . 2 ?
C3 Fe1 C3 126.43(15) . 2 ?
C15 Fe2 C20 101.91(9) . . ?
C15 Fe2 C21 119.20(9) . . ?
C20 Fe2 C21 41.55(9) . . ?
C15 Fe2 C19 41.58(9) . . ?
C20 Fe2 C19 118.94(9) . . ?
C21 Fe2 C19 155.97(9) . . ?
C15 Fe2 C24 119.34(9) . . ?
C20 Fe2 C24 41.57(9) . . ?
C21 Fe2 C24 69.30(9) . . ?
C19 Fe2 C24 105.33(9) . . ?
C15 Fe2 C16 41.33(9) . . ?
C20 Fe2 C16 119.56(9) . . ?
C21 Fe2 C16 105.96(10) . . ?
C19 Fe2 C16 69.12(9) . . ?
C24 Fe2 C16 156.37(9) . . ?
C15 Fe2 C18 69.49(9) . . ?
C20 Fe2 C18 157.12(10) . . ?
C21 Fe2 C18 161.08(10) . . ?
C19 Fe2 C18 40.89(9) . . ?
C24 Fe2 C18 123.02(10) . . ?
C16 Fe2 C18 68.62(10) . . ?
C15 Fe2 C23 157.51(10) . . ?
C20 Fe2 C23 69.29(9) . . ?
C21 Fe2 C23 68.58(9) . . ?
C19 Fe2 C23 123.39(10) . . ?
C24 Fe2 C23 40.67(9) . . ?
C16 Fe2 C23 160.93(10) . . ?
C18 Fe2 C23 110.29(10) . . ?
C15 Fe2 C22 157.35(9) . . ?
C20 Fe2 C22 69.21(9) . . ?
C21 Fe2 C22 40.65(9) . . ?
C19 Fe2 C22 160.92(10) . . ?
C24 Fe2 C22 68.50(10) . . ?
C16 Fe2 C22 123.79(10) . . ?
C18 Fe2 C22 126.25(10) . . ?
C23 Fe2 C22 40.41(10) . . ?
C15 Fe2 C17 69.25(9) . . ?
C20 Fe2 C17 157.69(9) . . ?
C21 Fe2 C17 123.72(10) . . ?
C19 Fe2 C17 68.70(10) . . ?
C24 Fe2 C17 160.57(10) . . ?
C16 Fe2 C17 40.63(9) . . ?
C18 Fe2 C17 40.59(10) . . ?
C23 Fe2 C17 126.14(10) . . ?
C22 Fe2 C17 110.80(10) . . ?
C6 Ni1 C8 64.46(10) . . ?
C6 Ni1 C7 38.60(10) . . ?
C8 Ni1 C7 38.48(10) . . ?
C6 Ni1 C10 39.08(10) . . ?
C8 Ni1 C10 63.92(10) . . ?
C7 Ni1 C10 64.64(10) . . ?
C6 Ni1 P1 170.30(8) . 2 ?
C8 Ni1 P1 109.43(7) . 2 ?
C7 Ni1 P1 131.97(7) . 2 ?
C10 Ni1 P1 146.75(8) . 2 ?
C6 Ni1 C9 64.16(10) . . ?
C8 Ni1 C9 38.67(10) . . ?
C7 Ni1 C9 64.45(9) . . ?
C10 Ni1 C9 37.26(10) . . ?
P1 Ni1 C9 116.41(7) 2 . ?
C6 Ni1 P1 110.18(7) . . ?
C8 Ni1 P1 169.83(7) . . ?
C7 Ni1 P1 131.99(7) . . ?
C10 Ni1 P1 118.06(8) . . ?
P1 Ni1 P1 74.58(2) 2 . ?
C9 Ni1 P1 148.54(7) . . ?
C27 Ni2 C29 63.69(11) . . ?
C27 Ni2 C28 37.76(12) . . ?
C29 Ni2 C28 37.42(11) . . ?
C27 Ni2 C26 40.37(14) . . ?
C29 Ni2 C26 63.13(13) . . ?
C28 Ni2 C26 64.12(11) . . ?
C27 Ni2 C25 64.37(13) . . ?
C29 Ni2 C25 37.41(12) . . ?
C28 Ni2 C25 62.72(11) . . ?
C26 Ni2 C25 37.18(14) . . ?
C27 Ni2 P3 111.03(8) . . ?
C29 Ni2 P3 171.62(9) . . ?
C28 Ni2 P3 134.48(8) . . ?
C26 Ni2 P3 117.70(11) . . ?
C25 Ni2 P3 147.92(10) . . ?
C27 Ni2 P2 167.67(10) . . ?
C29 Ni2 P2 108.99(8) . . ?
C28 Ni2 P2 130.49(8) . . ?
C26 Ni2 P2 147.26(13) . . ?
C25 Ni2 P2 116.61(10) . . ?
P3 Ni2 P2 74.94(2) . . ?
O1 Ni3 O1 78.96(9) . 7_556 ?
O1 Ni3 P3 103.03(6) . . ?
O1 Ni3 P3 175.55(9) 7_556 . ?
O1 Ni3 P2 176.32(9) . . ?
O1 Ni3 P2 103.20(6) 7_556 . ?
P3 Ni3 P2 74.59(2) . . ?
O1 Ni3 Ni3 39.49(6) . 7_556 ?
O1 Ni3 Ni3 39.47(5) 7_556 7_556 ?
P3 Ni3 Ni3 142.38(2) . 7_556 ?
P2 Ni3 Ni3 142.59(2) . 7_556 ?
Ni3 O1 Ni3 101.03(9) . 7_556 ?
Ni3 O1 H1B 126(3) . . ?
Ni3 O1 H1B 133(3) 7_556 . ?
C1 P1 C11 101.35(10) . . ?
C1 P1 Ni1 110.20(7) . 2 ?
C11 P1 Ni1 118.37(8) . 2 ?
C1 P1 Ni1 110.66(7) . . ?
C11 P1 Ni1 119.52(8) . . ?
Ni1 P1 Ni1 96.93(2) 2 . ?
C1 P1 P1 97.78(7) . 2 ?
C11 P1 P1 160.85(7) . 2 ?
Ni1 P1 P1 52.765(19) 2 2 ?
Ni1 P1 P1 52.657(19) . 2 ?
C15 P2 C30 101.44(10) . . ?
C15 P2 Ni2 111.16(7) . . ?
C30 P2 Ni2 118.94(8) . . ?
C15 P2 Ni3 111.60(7) . . ?
C30 P2 Ni3 118.08(7) . . ?
Ni2 P2 Ni3 96.06(2) . . ?
C15 P2 P3 98.32(7) . . ?
C30 P2 P3 160.24(8) . . ?
Ni2 P2 P3 52.508(18) . . ?
Ni3 P2 P3 52.668(18) . . ?
C20 P3 C34 101.30(10) . . ?
C20 P3 Ni2 110.72(7) . . ?
C34 P3 Ni2 120.04(8) . . ?
C20 P3 Ni3 110.84(7) . . ?
C34 P3 Ni3 118.08(8) . . ?
Ni2 P3 Ni3 96.15(2) . . ?
C20 P3 P2 97.32(7) . . ?
C34 P3 P2 161.35(8) . . ?
Ni2 P3 P2 52.551(18) . . ?
Ni3 P3 P2 52.738(18) . . ?

_refine_diff_density_max         0.497
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_i2170
_database_code_depnum_ccdc_archive 'CCDC 1536262'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H92 Fe2 Li4 N4 P4'
_chemical_formula_weight         1036.63

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.5717(9)
_cell_length_b                   10.9440(9)
_cell_length_c                   13.6502(10)
_cell_angle_alpha                70.253(6)
_cell_angle_beta                 80.074(6)
_cell_angle_gamma                89.001(7)
_cell_volume                     1462.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9716
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      25.84

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.640
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8770
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix Mo HF'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 159 frames, detector distance = 133 mm
;

_diffrn_reflns_number            10283
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.610
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5103
_reflns_number_gt                3870
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0656P)²+0.8775P] 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         5103
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1372
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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_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
C1 C -0.0485(3) 0.1465(3) 0.2123(3) 0.0474(8) Uani 1 1 d . . . . .
C2 C -0.0308(4) 0.2792(3) 0.2018(3) 0.0542(9) Uani 1 1 d . . . . .
H2A H -0.0938 0.3428 0.1870 0.065 Uiso 1 1 calc R U . . .
C3 C 0.0949(4) 0.3025(4) 0.2168(3) 0.0611(10) Uani 1 1 d . . . . .
H3A H 0.1285 0.3823 0.2170 0.073 Uiso 1 1 calc R U . . .
C4 C 0.1609(4) 0.1873(4) 0.2312(3) 0.0590(10) Uani 1 1 d . . . . .
H4A H 0.2470 0.1753 0.2426 0.071 Uiso 1 1 calc R U . . .
C5 C 0.0767(3) 0.0921(3) 0.2257(3) 0.0494(8) Uani 1 1 d . . . . .
H5A H 0.0982 0.0060 0.2300 0.059 Uiso 1 1 calc R U . . .
C6 C 0.0879(3) 0.2562(3) -0.0672(2) 0.0438(7) Uani 1 1 d . . . . .
C7 C 0.0898(4) 0.3821(3) -0.0565(3) 0.0527(9) Uani 1 1 d . . . . .
H7A H 0.0226 0.4415 -0.0671 0.063 Uiso 1 1 calc R U . . .
C8 C 0.2079(4) 0.4039(4) -0.0274(3) 0.0622(10) Uani 1 1 d . . . . .
H8A H 0.2345 0.4811 -0.0180 0.075 Uiso 1 1 calc R U . . .
C9 C 0.2784(4) 0.2914(4) -0.0151(3) 0.0621(10) Uani 1 1 d . . . . .
H9A H 0.3608 0.2790 0.0047 0.074 Uiso 1 1 calc R U . . .
C10 C 0.2052(3) 0.1989(4) -0.0373(3) 0.0499(8) Uani 1 1 d . . . . .
H10A H 0.2298 0.1136 -0.0331 0.060 Uiso 1 1 calc R U . . .
C11 C -0.3134(4) 0.1746(4) 0.1888(3) 0.0546(9) Uani 1 1 d . . . . .
H11B H -0.2690 0.2607 0.1505 0.066 Uiso 1 1 calc R U . . .
H11A H -0.3629 0.1554 0.1400 0.066 Uiso 1 1 calc R U . . .
C12 C -0.4107(4) 0.1869(4) 0.2828(3) 0.0587(10) Uani 1 1 d . . . . .
C13 C -0.4947(4) 0.3005(5) 0.2391(4) 0.0807(14) Uani 1 1 d . . . . .
H13A H -0.4416 0.3815 0.2093 0.097 Uiso 1 1 calc R U . . .
H13B H -0.5620 0.3064 0.2963 0.097 Uiso 1 1 calc R U . . .
H13C H -0.5344 0.2866 0.1837 0.097 Uiso 1 1 calc R U . . .
C14 C -0.3429(5) 0.2130(5) 0.3638(4) 0.0768(12) Uani 1 1 d . . . . .
H14A H -0.2919 0.2951 0.3307 0.092 Uiso 1 1 calc R U . . .
H14B H -0.2862 0.1420 0.3898 0.092 Uiso 1 1 calc R U . . .
H14C H -0.4069 0.2188 0.4230 0.092 Uiso 1 1 calc R U . . .
C15 C -0.4934(4) 0.0629(4) 0.3348(4) 0.0785(13) Uani 1 1 d . . . . .
H15A H -0.5561 0.0710 0.3940 0.094 Uiso 1 1 calc R U . . .
H15B H -0.4389 -0.0101 0.3612 0.094 Uiso 1 1 calc R U . . .
H15C H -0.5389 0.0473 0.2831 0.094 Uiso 1 1 calc R U . . .
C16 C -0.1614(3) 0.2901(3) -0.1092(3) 0.0504(8) Uani 1 1 d . . . . .
H16B H -0.1890 0.2783 -0.0333 0.061 Uiso 1 1 calc R U . . .
H16A H -0.1290 0.3814 -0.1454 0.061 Uiso 1 1 calc R U . . .
C17 C -0.2806(3) 0.2710(4) -0.1530(3) 0.0532(9) Uani 1 1 d . . . . .
C18 C -0.3764(4) 0.3710(4) -0.1341(4) 0.0743(12) Uani 1 1 d . . . . .
H18A H -0.3381 0.4588 -0.1716 0.089 Uiso 1 1 calc R U . . .
H18B H -0.3976 0.3567 -0.0582 0.089 Uiso 1 1 calc R U . . .
H18C H -0.4549 0.3612 -0.1604 0.089 Uiso 1 1 calc R U . . .
C19 C -0.3409(4) 0.1355(4) -0.0976(4) 0.0672(11) Uani 1 1 d . . . . .
H19A H -0.3559 0.1166 -0.0209 0.081 Uiso 1 1 calc R U . . .
H19B H -0.2830 0.0723 -0.1155 0.081 Uiso 1 1 calc R U . . .
H19C H -0.4229 0.1298 -0.1204 0.081 Uiso 1 1 calc R U . . .
C20 C -0.2452(4) 0.2957(5) -0.2713(3) 0.0777(13) Uani 1 1 d . . . . .
H20A H -0.1832 0.2325 -0.2836 0.093 Uiso 1 1 calc R U . . .
H20B H -0.2070 0.3838 -0.3073 0.093 Uiso 1 1 calc R U . . .
H20C H -0.3228 0.2865 -0.2990 0.093 Uiso 1 1 calc R U . . .
C21 C -0.1660(5) -0.3346(5) 0.5158(3) 0.0851(15) Uani 1 1 d . . . . .
H21A H -0.1910 -0.3370 0.5898 0.102 Uiso 1 1 calc R U . . .
H21B H -0.1126 -0.4101 0.5166 0.102 Uiso 1 1 calc R U . . .
C22 C -0.2859(5) -0.3484(5) 0.4738(3) 0.0767(13) Uani 1 1 d . . . . .
H22A H -0.3279 -0.4351 0.5147 0.092 Uiso 1 1 calc R U . . .
H22B H -0.3464 -0.2822 0.4846 0.092 Uiso 1 1 calc R U . . .
C23 C 0.0399(5) -0.2269(6) 0.4818(4) 0.0880(15) Uani 1 1 d . . . . .
H23A H 0.0789 -0.3045 0.4715 0.106 Uiso 1 1 calc R U . . .
H23B H 0.0345 -0.2330 0.5557 0.106 Uiso 1 1 calc R U . . .
H23C H 0.0927 -0.1495 0.4356 0.106 Uiso 1 1 calc R U . . .
C24 C -0.1437(5) -0.1058(5) 0.4833(3) 0.0825(14) Uani 1 1 d . . . . .
H24A H -0.0922 -0.0265 0.4395 0.099 Uiso 1 1 calc R U . . .
H24B H -0.1424 -0.1207 0.5581 0.099 Uiso 1 1 calc R U . . .
H24C H -0.2325 -0.0959 0.4709 0.099 Uiso 1 1 calc R U . . .
C25 C -0.3780(5) -0.3119(7) 0.3198(4) 0.119(2) Uani 1 1 d . . . . .
H25A H -0.4404 -0.3838 0.3607 0.143 Uiso 1 1 calc R U . . .
H25B H -0.3604 -0.3072 0.2457 0.143 Uiso 1 1 calc R U . . .
H25C H -0.4131 -0.2302 0.3243 0.143 Uiso 1 1 calc R U . . .
C26 C -0.1987(7) -0.4494(5) 0.3474(4) 0.118(2) Uani 1 1 d . . . . .
H26A H -0.1886 -0.4419 0.2729 0.141 Uiso 1 1 calc R U . . .
H26B H -0.2526 -0.5271 0.3911 0.141 Uiso 1 1 calc R U . . .
H26C H -0.1141 -0.4562 0.3685 0.141 Uiso 1 1 calc R U . . .
Li1 Li -0.0204(6) 0.0605(5) 0.0686(4) 0.0487(13) Uani 1 1 d . . . . .
Li2 Li -0.1230(6) -0.1823(6) 0.2951(4) 0.0513(14) Uani 1 1 d . . . . .
N1 N -0.0897(3) -0.2171(3) 0.4556(2) 0.0567(8) Uani 1 1 d . . . . .
N2 N -0.2600(4) -0.3335(3) 0.3621(2) 0.0658(9) Uani 1 1 d . . . . .
P1 P -0.18827(9) 0.05246(9) 0.21536(8) 0.0503(2) Uani 1 1 d . . . . .
P2 P -0.02386(8) 0.18318(8) -0.12046(7) 0.0426(2) Uani 1 1 d . . . . .
Fe1 Fe 0.10909(5) 0.24968(5) 0.08762(4) 0.04493(17) 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
C1 C2 1.423(5) . ?
C1 C5 1.456(5) . ?
C1 P1 1.802(4) . ?
C1 Fe1 2.176(3) . ?
C1 Li1 2.421(6) . ?
C2 C3 1.419(6) . ?
C2 Fe1 2.062(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.402(6) . ?
C3 Fe1 2.015(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.411(5) . ?
C4 Fe1 2.015(4) . ?
C4 H4A 0.9500 . ?
C5 Fe1 2.060(3) . ?
C5 Li1 2.654(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.435(5) . ?
C6 C10 1.440(5) . ?
C6 P2 1.813(4) . ?
C6 Fe1 2.140(3) . ?
C6 Li1 2.451(6) . ?
C7 C8 1.421(5) . ?
C7 Fe1 2.052(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.404(6) . ?
C8 Fe1 2.028(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.425(5) . ?
C9 Fe1 2.027(4) . ?
C9 H9A 0.9500 . ?
C10 Fe1 2.067(3) . ?
C10 Li1 2.744(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.543(5) . ?
C11 P1 1.856(4) . ?
C11 H11B 0.9900 . ?
C11 H11A 0.9900 . ?
C12 C15 1.512(6) . ?
C12 C14 1.520(6) . ?
C12 C13 1.528(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.530(5) . ?
C16 P2 1.869(3) . ?
C16 H16B 0.9900 . ?
C16 H16A 0.9900 . ?
C17 C19 1.512(5) . ?
C17 C20 1.523(5) . ?
C17 C18 1.534(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N1 1.440(5) . ?
C21 C22 1.507(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N2 1.455(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N1 1.468(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N1 1.473(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N2 1.446(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N2 1.471(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Li1 P1 2.415(6) . ?
Li1 P2 2.480(6) . ?
Li1 P2 2.574(5) 2 ?
Li1 Fe1 2.610(6) . ?
Li1 Li1 2.611(11) 2 ?
Li1 Li2 3.345(8) . ?
Li2 N2 2.068(7) . ?
Li2 N1 2.183(6) . ?
Li2 P1 2.563(6) . ?
Li2 P2 2.614(6) 2 ?
P2 Li1 2.574(5) 2 ?
P2 Li2 2.614(6) 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
C2 C1 C5 104.6(3) . . ?
C2 C1 P1 131.8(3) . . ?
C5 C1 P1 123.6(3) . . ?
C2 C1 Fe1 66.10(19) . . ?
C5 C1 Fe1 65.67(18) . . ?
P1 C1 Fe1 133.53(18) . . ?
C2 C1 Li1 125.8(3) . . ?
C5 C1 Li1 82.3(2) . . ?
P1 C1 Li1 67.95(18) . . ?
Fe1 C1 Li1 68.96(16) . . ?
C3 C2 C1 109.8(3) . . ?
C3 C2 Fe1 67.9(2) . . ?
C1 C2 Fe1 74.8(2) . . ?
C3 C2 H2A 125.1 . . ?
C1 C2 H2A 125.1 . . ?
Fe1 C2 H2A 123.8 . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 Fe1 69.6(2) . . ?
C2 C3 Fe1 71.4(2) . . ?
C4 C3 H3A 125.9 . . ?
C2 C3 H3A 125.9 . . ?
Fe1 C3 H3A 124.6 . . ?
C3 C4 C5 107.9(4) . . ?
C3 C4 Fe1 69.6(2) . . ?
C5 C4 Fe1 71.5(2) . . ?
C3 C4 H4A 126.0 . . ?
C5 C4 H4A 126.0 . . ?
Fe1 C4 H4A 124.4 . . ?
C4 C5 C1 109.3(3) . . ?
C4 C5 Fe1 68.0(2) . . ?
C1 C5 Fe1 74.24(19) . . ?
C4 C5 Li1 133.2(3) . . ?
C1 C5 Li1 64.7(2) . . ?
Fe1 C5 Li1 65.85(15) . . ?
C4 C5 H5A 125.3 . . ?
C1 C5 H5A 125.3 . . ?
Fe1 C5 H5A 124.0 . . ?
Li1 C5 H5A 77.1 . . ?
C7 C6 C10 105.7(3) . . ?
C7 C6 P2 130.0(3) . . ?
C10 C6 P2 124.0(3) . . ?
C7 C6 Fe1 66.72(19) . . ?
C10 C6 Fe1 67.27(19) . . ?
P2 C6 Fe1 135.29(17) . . ?
C7 C6 Li1 124.6(3) . . ?
C10 C6 Li1 85.6(2) . . ?
P2 C6 Li1 69.32(18) . . ?
Fe1 C6 Li1 68.92(16) . . ?
C8 C7 C6 109.2(3) . . ?
C8 C7 Fe1 68.7(2) . . ?
C6 C7 Fe1 73.33(19) . . ?
C8 C7 H7A 125.4 . . ?
C6 C7 H7A 125.4 . . ?
Fe1 C7 H7A 124.2 . . ?
C9 C8 C7 108.0(3) . . ?
C9 C8 Fe1 69.7(2) . . ?
C7 C8 Fe1 70.6(2) . . ?
C9 C8 H8A 126.0 . . ?
C7 C8 H8A 126.0 . . ?
Fe1 C8 H8A 125.3 . . ?
C8 C9 C10 108.3(4) . . ?
C8 C9 Fe1 69.8(2) . . ?
C10 C9 Fe1 71.1(2) . . ?
C8 C9 H9A 125.8 . . ?
C10 C9 H9A 125.8 . . ?
Fe1 C9 H9A 124.9 . . ?
C9 C10 C6 108.7(3) . . ?
C9 C10 Fe1 68.1(2) . . ?
C6 C10 Fe1 72.76(19) . . ?
C9 C10 Li1 131.6(3) . . ?
C6 C10 Li1 62.9(2) . . ?
Fe1 C10 Li1 63.90(14) . . ?
C9 C10 H10A 125.7 . . ?
C6 C10 H10A 125.7 . . ?
Fe1 C10 H10A 125.0 . . ?
Li1 C10 H10A 79.7 . . ?
C12 C11 P1 118.9(3) . . ?
C12 C11 H11B 107.6 . . ?
P1 C11 H11B 107.6 . . ?
C12 C11 H11A 107.6 . . ?
P1 C11 H11A 107.6 . . ?
H11B C11 H11A 107.0 . . ?
C15 C12 C14 109.5(4) . . ?
C15 C12 C13 109.7(4) . . ?
C14 C12 C13 109.2(4) . . ?
C15 C12 C11 109.4(3) . . ?
C14 C12 C11 111.3(3) . . ?
C13 C12 C11 107.6(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P2 118.0(2) . . ?
C17 C16 H16B 107.8 . . ?
P2 C16 H16B 107.8 . . ?
C17 C16 H16A 107.8 . . ?
P2 C16 H16A 107.8 . . ?
H16B C16 H16A 107.1 . . ?
C19 C17 C20 109.5(4) . . ?
C19 C17 C16 111.3(3) . . ?
C20 C17 C16 110.2(3) . . ?
C19 C17 C18 109.6(3) . . ?
C20 C17 C18 109.3(3) . . ?
C16 C17 C18 106.9(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 114.0(4) . . ?
N1 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N1 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N2 C22 C21 112.8(4) . . ?
N2 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
N2 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 Li1 C1 43.76(13) . . ?
P1 Li1 C6 126.7(2) . . ?
C1 Li1 C6 96.2(2) . . ?
P1 Li1 P2 125.8(2) . . ?
C1 Li1 P2 126.9(2) . . ?
C6 Li1 P2 43.13(12) . . ?
P1 Li1 P2 99.04(19) . 2 ?
C1 Li1 P2 115.3(2) . 2 ?
C6 Li1 P2 133.6(2) . 2 ?
P2 Li1 P2 117.8(2) . 2 ?
P1 Li1 Fe1 93.36(18) . . ?
C1 Li1 Fe1 51.09(14) . . ?
C6 Li1 Fe1 49.92(13) . . ?
P2 Li1 Fe1 91.84(18) . . ?
P2 Li1 Fe1 129.7(2) 2 . ?
P1 Li1 Li1 135.2(4) . 2 ?
C1 Li1 Li1 172.3(4) . 2 ?
C6 Li1 Li1 89.3(3) . 2 ?
P2 Li1 Li1 60.7(2) . 2 ?
P2 Li1 Li1 57.1(2) 2 2 ?
Fe1 Li1 Li1 131.3(3) . 2 ?
P1 Li1 C5 68.95(16) . . ?
C1 Li1 C5 32.95(13) . . ?
C6 Li1 C5 95.1(2) . . ?
P2 Li1 C5 137.9(2) . . ?
P2 Li1 C5 94.4(2) 2 . ?
Fe1 Li1 C5 46.07(13) . . ?
Li1 Li1 C5 141.2(4) 2 . ?
P1 Li1 C10 138.7(2) . . ?
C1 Li1 C10 95.7(2) . . ?
C6 Li1 C10 31.54(13) . . ?
P2 Li1 C10 66.60(15) . . ?
P2 Li1 C10 108.2(2) 2 . ?
Fe1 Li1 C10 45.33(12) . . ?
Li1 Li1 C10 86.0(3) 2 . ?
C5 Li1 C10 78.38(19) . . ?
P1 Li1 Li2 49.69(14) . . ?
C1 Li1 Li2 71.43(18) . . ?
C6 Li1 Li2 164.5(3) . . ?
P2 Li1 Li2 152.3(3) . . ?
P2 Li1 Li2 50.37(14) 2 . ?
Fe1 Li1 Li2 114.9(2) . . ?
Li1 Li1 Li2 102.3(3) 2 . ?
C5 Li1 Li2 69.38(18) . . ?
C10 Li1 Li2 137.8(3) . . ?
N2 Li2 N1 86.3(2) . . ?
N2 Li2 P1 121.0(3) . . ?
N1 Li2 P1 109.5(2) . . ?
N2 Li2 P2 115.0(3) . 2 ?
N1 Li2 P2 133.7(3) . 2 ?
P1 Li2 P2 94.32(18) . 2 ?
N2 Li2 Li1 141.3(3) . . ?
N1 Li2 Li1 131.2(3) . . ?
P1 Li2 Li1 45.93(13) . . ?
P2 Li2 Li1 49.33(13) 2 . ?
C21 N1 C23 110.6(4) . . ?
C21 N1 C24 111.0(4) . . ?
C23 N1 C24 105.0(4) . . ?
C21 N1 Li2 102.7(3) . . ?
C23 N1 Li2 122.3(3) . . ?
C24 N1 Li2 105.1(3) . . ?
C25 N2 C22 110.1(4) . . ?
C25 N2 C26 110.7(5) . . ?
C22 N2 C26 110.1(4) . . ?
C25 N2 Li2 114.9(4) . . ?
C22 N2 Li2 104.3(3) . . ?
C26 N2 Li2 106.4(4) . . ?
C1 P1 C11 103.51(17) . . ?
C1 P1 Li1 68.29(17) . . ?
C11 P1 Li1 116.99(18) . . ?
C1 P1 Li2 102.98(18) . . ?
C11 P1 Li2 150.77(19) . . ?
Li1 P1 Li2 84.38(18) . . ?
C6 P2 C16 98.29(16) . . ?
C6 P2 Li1 67.56(17) . . ?
C16 P2 Li1 101.04(17) . . ?
C6 P2 Li1 107.12(17) . 2 ?
C16 P2 Li1 139.13(18) . 2 ?
Li1 P2 Li1 62.2(2) . 2 ?
C6 P2 Li2 100.00(17) . 2 ?
C16 P2 Li2 126.54(17) . 2 ?
Li1 P2 Li2 132.37(18) . 2 ?
Li1 P2 Li2 80.30(17) 2 2 ?
C4 Fe1 C3 40.72(16) . . ?
C4 Fe1 C9 104.14(16) . . ?
C3 Fe1 C9 117.43(17) . . ?
C4 Fe1 C8 118.82(16) . . ?
C3 Fe1 C8 102.52(15) . . ?
C9 Fe1 C8 40.52(17) . . ?
C4 Fe1 C7 156.12(15) . . ?
C3 Fe1 C7 121.11(15) . . ?
C9 Fe1 C7 68.14(16) . . ?
C8 Fe1 C7 40.77(15) . . ?
C4 Fe1 C5 40.50(15) . . ?
C3 Fe1 C5 67.84(15) . . ?
C9 Fe1 C5 123.87(16) . . ?
C8 Fe1 C5 157.08(16) . . ?
C7 Fe1 C5 161.91(15) . . ?
C4 Fe1 C2 68.14(16) . . ?
C3 Fe1 C2 40.71(16) . . ?
C9 Fe1 C2 154.14(16) . . ?
C8 Fe1 C2 119.92(16) . . ?
C7 Fe1 C2 108.43(15) . . ?
C5 Fe1 C2 67.08(14) . . ?
C4 Fe1 C10 122.14(16) . . ?
C3 Fe1 C10 155.17(16) . . ?
C9 Fe1 C10 40.73(15) . . ?
C8 Fe1 C10 68.13(15) . . ?
C7 Fe1 C10 67.58(14) . . ?
C5 Fe1 C10 111.50(14) . . ?
C2 Fe1 C10 163.78(15) . . ?
C4 Fe1 C6 159.90(15) . . ?
C3 Fe1 C6 159.38(15) . . ?
C9 Fe1 C6 67.84(14) . . ?
C8 Fe1 C6 67.86(14) . . ?
C7 Fe1 C6 39.95(13) . . ?
C5 Fe1 C6 127.65(13) . . ?
C2 Fe1 C6 127.02(14) . . ?
C10 Fe1 C6 39.97(13) . . ?
C4 Fe1 C1 67.74(14) . . ?
C3 Fe1 C1 67.27(14) . . ?
C9 Fe1 C1 162.49(16) . . ?
C8 Fe1 C1 156.97(16) . . ?
C7 Fe1 C1 125.47(14) . . ?
C5 Fe1 C1 40.10(13) . . ?
C2 Fe1 C1 39.12(13) . . ?
C10 Fe1 C1 129.37(13) . . ?
C6 Fe1 C1 114.25(13) . . ?
C4 Fe1 Li1 108.23(17) . . ?
C3 Fe1 Li1 126.81(17) . . ?
C9 Fe1 Li1 111.23(17) . . ?
C8 Fe1 Li1 128.88(16) . . ?
C7 Fe1 Li1 95.52(16) . . ?
C5 Fe1 Li1 68.07(16) . . ?
C2 Fe1 Li1 94.54(16) . . ?
C10 Fe1 Li1 70.77(16) . . ?
C6 Fe1 Li1 61.17(15) . . ?
C1 Fe1 Li1 59.95(15) . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_i1049
_database_code_depnum_ccdc_archive 'CCDC 1536258'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H28 Fe P2'
_chemical_formula_sum            'C18 H28 Fe P2'
_chemical_formula_weight         362.19

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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   5.9610(8)
_cell_length_b                   8.9856(11)
_cell_length_c                   9.7083(12)
_cell_angle_alpha                65.070(9)
_cell_angle_beta                 80.485(10)
_cell_angle_gamma                78.753(10)
_cell_volume                     460.48(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4961
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.57

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.985
_shelx_estimated_absorpt_T_min   0.590
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_source_power             1.50
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 141 frames, detector distance = 135 mm
;

_diffrn_reflns_number            3222
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.324
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             1601
_reflns_number_gt                1511
_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-2014/7 (Sheldrick, 2014)'
_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   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1601
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_restrained_S_all      1.299
_refine_ls_shift/su_max          0.000
_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
C1 C 0.4308(4) 0.5979(3) 0.1621(3) 0.0256(5) Uani 1 1 d . . . . .
C2 C 0.3579(4) 0.4376(3) 0.2213(3) 0.0274(6) Uani 1 1 d . . . . .
H2A H 0.2056 0.4142 0.2589 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5534(5) 0.3188(3) 0.2144(3) 0.0294(6) Uani 1 1 d . . . . .
H3A H 0.5531 0.2033 0.2463 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7473(4) 0.4039(3) 0.1516(3) 0.0286(6) Uani 1 1 d . . . . .
H4A H 0.8996 0.3552 0.1336 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6743(4) 0.5751(3) 0.1199(3) 0.0254(5) Uani 1 1 d . . . . .
H5A H 0.7701 0.6598 0.0781 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2673(4) 0.8288(3) 0.3057(3) 0.0237(5) Uani 1 1 d . . . . .
C7 C 0.1526(5) 0.6978(3) 0.4466(3) 0.0337(6) Uani 1 1 d . . . . .
H7A H -0.0083 0.7047 0.4316 0.040 Uiso 1 1 calc R U . . .
H7B H 0.1598 0.7182 0.5372 0.040 Uiso 1 1 calc R U . . .
H7C H 0.2334 0.5870 0.4606 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1333(5) 1.0035(3) 0.2773(3) 0.0332(6) Uani 1 1 d . . . . .
H8A H 0.1358 1.0288 0.3658 0.040 Uiso 1 1 calc R U . . .
H8B H -0.0261 1.0063 0.2619 0.040 Uiso 1 1 calc R U . . .
H8C H 0.2053 1.0859 0.1863 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5173(5) 0.8227(3) 0.3290(3) 0.0301(6) Uani 1 1 d . . . . .
H9A H 0.6008 0.7119 0.3463 0.036 Uiso 1 1 calc R U . . .
H9B H 0.5217 0.8472 0.4177 0.036 Uiso 1 1 calc R U . . .
H9C H 0.5895 0.9050 0.2380 0.036 Uiso 1 1 calc R U . . .
P1 P 0.24192(18) 0.79144(11) 0.13292(9) 0.0454(3) Uani 1 1 d . . . . .
H1 H 0.333(7) 0.845(5) 0.086(5) 0.055 Uiso 1 1 d . U . . .
Fe1 Fe 0.5000 0.5000 0.0000 0.0218(3) Uani 1 2 d S . P . .


_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 1.434(3) . ?
C1 C5 1.440(4) . ?
C1 P1 1.816(3) . ?
C1 Fe1 2.056(2) . ?
C2 C3 1.432(4) . ?
C2 Fe1 2.053(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.419(4) . ?
C3 Fe1 2.060(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.426(4) . ?
C4 Fe1 2.058(2) . ?
C4 H4A 0.9500 . ?
C5 Fe1 2.056(2) . ?
C5 H5A 0.9500 . ?
C6 C9 1.531(3) . ?
C6 C7 1.540(3) . ?
C6 C8 1.548(4) . ?
C6 P1 1.878(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
P1 H1 0.76(4) . ?
Fe1 C2 2.053(2) 2_665 ?
Fe1 C5 2.056(2) 2_665 ?
Fe1 C1 2.056(2) 2_665 ?
Fe1 C4 2.058(2) 2_665 ?
Fe1 C3 2.060(2) 2_665 ?

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 C5 106.8(2) . . ?
C2 C1 P1 125.2(2) . . ?
C5 C1 P1 127.83(19) . . ?
C2 C1 Fe1 69.46(13) . . ?
C5 C1 Fe1 69.46(13) . . ?
P1 C1 Fe1 122.21(13) . . ?
C3 C2 C1 108.6(2) . . ?
C3 C2 Fe1 69.89(13) . . ?
C1 C2 Fe1 69.69(13) . . ?
C3 C2 H2A 125.7 . . ?
C1 C2 H2A 125.7 . . ?
Fe1 C2 H2A 126.3 . . ?
C4 C3 C2 108.0(2) . . ?
C4 C3 Fe1 69.75(14) . . ?
C2 C3 Fe1 69.36(14) . . ?
C4 C3 H3A 126.0 . . ?
C2 C3 H3A 126.0 . . ?
Fe1 C3 H3A 126.5 . . ?
C3 C4 C5 108.2(2) . . ?
C3 C4 Fe1 69.95(14) . . ?
C5 C4 Fe1 69.63(14) . . ?
C3 C4 H4A 125.9 . . ?
C5 C4 H4A 125.9 . . ?
Fe1 C4 H4A 126.1 . . ?
C4 C5 C1 108.5(2) . . ?
C4 C5 Fe1 69.78(13) . . ?
C1 C5 Fe1 69.53(13) . . ?
C4 C5 H5A 125.8 . . ?
C1 C5 H5A 125.8 . . ?
Fe1 C5 H5A 126.5 . . ?
C9 C6 C7 110.1(2) . . ?
C9 C6 C8 110.1(2) . . ?
C7 C6 C8 109.9(2) . . ?
C9 C6 P1 112.39(17) . . ?
C7 C6 P1 108.59(16) . . ?
C8 C6 P1 105.57(17) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 P1 C6 103.34(11) . . ?
C1 P1 H1 94(3) . . ?
C6 P1 H1 92(3) . . ?
C2 Fe1 C2 180.00(7) 2_665 . ?
C2 Fe1 C5 68.31(10) 2_665 2_665 ?
C2 Fe1 C5 111.69(10) . 2_665 ?
C2 Fe1 C5 111.69(10) 2_665 . ?
C2 Fe1 C5 68.31(10) . . ?
C5 Fe1 C5 180.0 2_665 . ?
C2 Fe1 C1 40.85(9) 2_665 2_665 ?
C2 Fe1 C1 139.15(9) . 2_665 ?
C5 Fe1 C1 41.01(10) 2_665 2_665 ?
C5 Fe1 C1 138.99(10) . 2_665 ?
C2 Fe1 C1 139.15(9) 2_665 . ?
C2 Fe1 C1 40.85(9) . . ?
C5 Fe1 C1 138.99(10) 2_665 . ?
C5 Fe1 C1 41.01(10) . . ?
C1 Fe1 C1 180.0 2_665 . ?
C2 Fe1 C4 111.76(10) 2_665 . ?
C2 Fe1 C4 68.24(10) . . ?
C5 Fe1 C4 139.42(10) 2_665 . ?
C5 Fe1 C4 40.58(10) . . ?
C1 Fe1 C4 111.13(10) 2_665 . ?
C1 Fe1 C4 68.87(10) . . ?
C2 Fe1 C4 68.24(10) 2_665 2_665 ?
C2 Fe1 C4 111.76(10) . 2_665 ?
C5 Fe1 C4 40.58(10) 2_665 2_665 ?
C5 Fe1 C4 139.42(10) . 2_665 ?
C1 Fe1 C4 68.87(10) 2_665 2_665 ?
C1 Fe1 C4 111.13(10) . 2_665 ?
C4 Fe1 C4 180.0 . 2_665 ?
C2 Fe1 C3 40.75(11) 2_665 2_665 ?
C2 Fe1 C3 139.25(11) . 2_665 ?
C5 Fe1 C3 68.12(10) 2_665 2_665 ?
C5 Fe1 C3 111.88(10) . 2_665 ?
C1 Fe1 C3 68.84(10) 2_665 2_665 ?
C1 Fe1 C3 111.16(10) . 2_665 ?
C4 Fe1 C3 139.70(10) . 2_665 ?
C4 Fe1 C3 40.30(10) 2_665 2_665 ?
C2 Fe1 C3 139.25(11) 2_665 . ?
C2 Fe1 C3 40.75(11) . . ?
C5 Fe1 C3 111.88(10) 2_665 . ?
C5 Fe1 C3 68.12(10) . . ?
C1 Fe1 C3 111.16(10) 2_665 . ?
C1 Fe1 C3 68.84(10) . . ?
C4 Fe1 C3 40.30(10) . . ?
C4 Fe1 C3 139.70(10) 2_665 . ?
C3 Fe1 C3 180.0 2_665 . ?

_refine_diff_density_max         0.595
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_i2114
_database_code_depnum_ccdc_archive 'CCDC 1536270'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H54 Fe2 Ni P4'
_chemical_formula_sum            'C36 H54 Fe2 Ni P4'
_chemical_formula_weight         781.08

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.5735(6)
_cell_length_b                   12.3319(7)
_cell_length_c                   14.3840(8)
_cell_angle_alpha                87.958(5)
_cell_angle_beta                 74.515(4)
_cell_angle_gamma                87.467(5)
_cell_volume                     1805.15(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    16443
_cell_measurement_theta_min      1.47
_cell_measurement_theta_max      25.88

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.511
_shelx_estimated_absorpt_T_min   0.686
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6835
_exptl_absorpt_correction_T_max  0.7982
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix Mo HF'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 206 frames, detector distance = 133 mm
;

_diffrn_reflns_number            12583
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.469
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6327
_reflns_number_gt                5755
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0404P)²+1.6391P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0026(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6327
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0799
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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
C1 C 0.4950(2) 0.2301(2) 0.39516(16) 0.0243(5) Uani 1 1 d . . . . .
C2 C 0.4807(3) 0.3350(2) 0.43653(18) 0.0328(6) Uani 1 1 d . . . . .
H2A H 0.4533 0.3999 0.4088 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5140(3) 0.3262(3) 0.5257(2) 0.0429(7) Uani 1 1 d . . . . .
H3A H 0.5133 0.3841 0.5677 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5483(3) 0.2168(3) 0.54119(19) 0.0417(7) Uani 1 1 d . . . . .
H4A H 0.5742 0.1879 0.5957 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5373(2) 0.1569(2) 0.46103(18) 0.0348(6) Uani 1 1 d . . . . .
H5A H 0.5550 0.0811 0.4528 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1781(2) 0.24224(19) 0.50525(16) 0.0232(5) Uani 1 1 d . . . . .
C7 C 0.2089(2) 0.1321(2) 0.52979(18) 0.0284(5) Uani 1 1 d . . . . .
H7A H 0.2118 0.0708 0.4910 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2345(3) 0.1305(2) 0.62186(18) 0.0351(6) Uani 1 1 d . . . . .
H8A H 0.2582 0.0680 0.6549 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2187(3) 0.2378(3) 0.65621(18) 0.0368(6) Uani 1 1 d . . . . .
H9A H 0.2293 0.2598 0.7162 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1841(2) 0.3065(2) 0.58497(17) 0.0303(5) Uani 1 1 d . . . . .
H10A H 0.1676 0.3828 0.5894 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6255(2) 0.21432(19) 0.19565(16) 0.0224(5) Uani 1 1 d . . . . .
C12 C 0.6592(2) 0.3340(2) 0.18949(18) 0.0284(5) Uani 1 1 d . . . . .
H12A H 0.7455 0.3434 0.1440 0.034 Uiso 1 1 calc R U . . .
H12B H 0.6610 0.3578 0.2534 0.034 Uiso 1 1 calc R U . . .
H12C H 0.5927 0.3775 0.1672 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7314(2) 0.1449(2) 0.22619(18) 0.0293(5) Uani 1 1 d . . . . .
H13A H 0.7344 0.1650 0.2908 0.035 Uiso 1 1 calc R U . . .
H13B H 0.8169 0.1569 0.1803 0.035 Uiso 1 1 calc R U . . .
H13C H 0.7110 0.0680 0.2270 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6186(2) 0.1792(2) 0.09627(16) 0.0270(5) Uani 1 1 d . . . . .
H14C H 0.5947 0.1030 0.1000 0.032 Uiso 1 1 calc R U . . .
H14B H 0.7044 0.1876 0.0498 0.032 Uiso 1 1 calc R U . . .
H14A H 0.5523 0.2246 0.0754 0.032 Uiso 1 1 calc R U . . .
C15 C -0.0415(2) 0.27773(19) 0.42990(16) 0.0234(5) Uani 1 1 d . . . . .
C16 C -0.0976(2) 0.3348(2) 0.35306(19) 0.0328(6) Uani 1 1 d . . . . .
H16A H -0.1928 0.3264 0.3698 0.039 Uiso 1 1 calc R U . . .
H16B H -0.0572 0.3026 0.2903 0.039 Uiso 1 1 calc R U . . .
H16C H -0.0788 0.4122 0.3497 0.039 Uiso 1 1 calc R U . . .
C17 C -0.0740(2) 0.1576(2) 0.43605(18) 0.0273(5) Uani 1 1 d . . . . .
H17A H -0.0388 0.1255 0.3726 0.033 Uiso 1 1 calc R U . . .
H17B H -0.1695 0.1507 0.4565 0.033 Uiso 1 1 calc R U . . .
H17C H -0.0345 0.1197 0.4830 0.033 Uiso 1 1 calc R U . . .
C18 C -0.1040(2) 0.3293(2) 0.52700(19) 0.0344(6) Uani 1 1 d . . . . .
H18A H -0.1997 0.3248 0.5422 0.041 Uiso 1 1 calc R U . . .
H18B H -0.0808 0.4057 0.5238 0.041 Uiso 1 1 calc R U . . .
H18C H -0.0717 0.2907 0.5773 0.041 Uiso 1 1 calc R U . . .
C19 C 0.2145(2) 0.12129(17) 0.05867(16) 0.0208(5) Uani 1 1 d . . . . .
C20 C 0.1156(2) 0.10575(19) 0.00935(17) 0.0260(5) Uani 1 1 d . . . . .
H20A H 0.0272 0.0880 0.0392 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1710(3) 0.12113(19) -0.09087(17) 0.0280(5) Uani 1 1 d . . . . .
H21A H 0.1264 0.1161 -0.1397 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3050(2) 0.14542(19) -0.10563(17) 0.0261(5) Uani 1 1 d . . . . .
H22A H 0.3661 0.1593 -0.1661 0.031 Uiso 1 1 calc R U . . .
C23 C 0.3316(2) 0.14535(19) -0.01379(17) 0.0237(5) Uani 1 1 d . . . . .
H23A H 0.4140 0.1591 -0.0026 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2054(2) 0.38838(17) 0.05895(16) 0.0214(5) Uani 1 1 d . . . . .
C25 C 0.2564(3) 0.41019(19) -0.04242(17) 0.0284(5) Uani 1 1 d . . . . .
H25A H 0.3441 0.4289 -0.0736 0.034 Uiso 1 1 calc R U . . .
C26 C 0.1548(3) 0.3994(2) -0.08859(18) 0.0308(6) Uani 1 1 d . . . . .
H26A H 0.1627 0.4092 -0.1557 0.037 Uiso 1 1 calc R U . . .
C27 C 0.0405(3) 0.3716(2) -0.01775(18) 0.0312(6) Uani 1 1 d . . . . .
H27A H -0.0425 0.3596 -0.0287 0.037 Uiso 1 1 calc R U . . .
C28 C 0.0701(2) 0.36450(19) 0.07349(17) 0.0245(5) Uani 1 1 d . . . . .
H28A H 0.0102 0.3469 0.1336 0.029 Uiso 1 1 calc R U . . .
C29 C 0.2205(2) -0.02884(18) 0.21203(16) 0.0225(5) Uani 1 1 d . . . . .
C30 C 0.3597(2) -0.0631(2) 0.15596(18) 0.0291(5) Uani 1 1 d . . . . .
H30A H 0.3687 -0.0535 0.0866 0.035 Uiso 1 1 calc R U . . .
H30B H 0.3770 -0.1396 0.1708 0.035 Uiso 1 1 calc R U . . .
H30C H 0.4229 -0.0182 0.1745 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2066(3) -0.0478(2) 0.31935(18) 0.0311(6) Uani 1 1 d . . . . .
H31A H 0.2703 -0.0046 0.3390 0.037 Uiso 1 1 calc R U . . .
H31B H 0.2231 -0.1249 0.3322 0.037 Uiso 1 1 calc R U . . .
H31C H 0.1175 -0.0259 0.3559 0.037 Uiso 1 1 calc R U . . .
C32 C 0.1216(3) -0.0961(2) 0.1811(2) 0.0341(6) Uani 1 1 d . . . . .
H32C H 0.0324 -0.0742 0.2174 0.041 Uiso 1 1 calc R U . . .
H32B H 0.1380 -0.1733 0.1943 0.041 Uiso 1 1 calc R U . . .
H32A H 0.1310 -0.0842 0.1119 0.041 Uiso 1 1 calc R U . . .
C33 C 0.2769(2) 0.53162(18) 0.18484(16) 0.0227(5) Uani 1 1 d . . . . .
C34 C 0.3261(3) 0.60562(19) 0.09631(17) 0.0291(5) Uani 1 1 d . . . . .
H34A H 0.3196 0.6813 0.1163 0.035 Uiso 1 1 calc R U . . .
H34B H 0.2724 0.5973 0.0512 0.035 Uiso 1 1 calc R U . . .
H34C H 0.4179 0.5858 0.0646 0.035 Uiso 1 1 calc R U . . .
C35 C 0.1322(2) 0.56000(19) 0.23186(18) 0.0278(5) Uani 1 1 d . . . . .
H35A H 0.0804 0.5475 0.1863 0.033 Uiso 1 1 calc R U . . .
H35B H 0.1224 0.6365 0.2496 0.033 Uiso 1 1 calc R U . . .
H35C H 0.1011 0.5142 0.2899 0.033 Uiso 1 1 calc R U . . .
C36 C 0.3570(3) 0.5482(2) 0.25719(18) 0.0300(5) Uani 1 1 d . . . . .
H36A H 0.3452 0.6236 0.2780 0.036 Uiso 1 1 calc R U . . .
H36B H 0.4501 0.5322 0.2266 0.036 Uiso 1 1 calc R U . . .
H36C H 0.3269 0.4994 0.3133 0.036 Uiso 1 1 calc R U . . .
P1 P 0.45832(6) 0.19592(5) 0.28296(4) 0.02039(14) Uani 1 1 d . . . . .
H39 H 0.477(5) 0.086(4) 0.292(4) 0.024 Uiso 0.5 1 d . U P . .
P2 P 0.14267(5) 0.29096(5) 0.39360(4) 0.01897(13) Uani 1 1 d . . . . .
H37 H 0.138(5) 0.397(4) 0.416(4) 0.023 Uiso 0.5 1 d . U P . .
P3 P 0.19331(5) 0.12078(4) 0.18866(4) 0.01893(13) Uani 1 1 d . . . . .
H40 H 0.061(5) 0.120(4) 0.214(4) 0.023 Uiso 0.5 1 d . U P . .
P4 P 0.29423(6) 0.38385(4) 0.15169(4) 0.01858(13) Uani 1 1 d . . . . .
H38 H 0.415(5) 0.392(4) 0.088(4) 0.022 Uiso 0.5 1 d . U P . .
Fe1 Fe 0.36059(3) 0.22981(3) 0.52686(2) 0.02519(11) Uani 1 1 d . . . . .
Fe2 Fe 0.18683(3) 0.25744(3) -0.01789(2) 0.01956(10) Uani 1 1 d . . . . .
Ni1 Ni 0.27274(3) 0.24835(2) 0.25456(2) 0.01652(9) 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
C1 C2 1.428(4) . ?
C1 C5 1.429(3) . ?
C1 P1 1.825(2) . ?
C1 Fe1 2.042(2) . ?
C2 C3 1.418(4) . ?
C2 Fe1 2.031(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.407(5) . ?
C3 Fe1 2.050(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.424(4) . ?
C4 Fe1 2.048(3) . ?
C4 H4A 0.9500 . ?
C5 Fe1 2.040(3) . ?
C5 H5A 0.9500 . ?
C6 C10 1.434(3) . ?
C6 C7 1.436(3) . ?
C6 P2 1.820(2) . ?
C6 Fe1 2.033(2) . ?
C7 C8 1.420(4) . ?
C7 Fe1 2.038(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.416(4) . ?
C8 Fe1 2.049(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.419(4) . ?
C9 Fe1 2.057(3) . ?
C9 H9A 0.9500 . ?
C10 Fe1 2.036(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.527(3) . ?
C11 C13 1.527(3) . ?
C11 C14 1.529(3) . ?
C11 P1 1.893(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14A 0.9800 . ?
C15 C18 1.525(3) . ?
C15 C16 1.525(3) . ?
C15 C17 1.530(3) . ?
C15 P2 1.890(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C23 1.424(3) . ?
C19 C20 1.435(3) . ?
C19 P3 1.823(2) . ?
C19 Fe2 2.028(2) . ?
C20 C21 1.413(3) . ?
C20 Fe2 2.033(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.420(4) . ?
C21 Fe2 2.050(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.422(3) . ?
C22 Fe2 2.048(2) . ?
C22 H22A 0.9500 . ?
C23 Fe2 2.028(2) . ?
C23 H23A 0.9500 . ?
C24 C28 1.432(3) . ?
C24 C25 1.433(3) . ?
C24 P4 1.823(2) . ?
C24 Fe2 2.034(2) . ?
C25 C26 1.419(4) . ?
C25 Fe2 2.037(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.404(4) . ?
C26 Fe2 2.054(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.427(3) . ?
C27 Fe2 2.045(2) . ?
C27 H27A 0.9500 . ?
C28 Fe2 2.027(2) . ?
C28 H28A 0.9500 . ?
C29 C31 1.522(3) . ?
C29 C32 1.526(3) . ?
C29 C30 1.527(3) . ?
C29 P3 1.887(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32A 0.9800 . ?
C33 C34 1.527(3) . ?
C33 C35 1.529(3) . ?
C33 C36 1.530(3) . ?
C33 P4 1.889(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
P1 Ni1 2.1754(6) . ?
P1 H39 1.37(5) . ?
P2 Ni1 2.1702(6) . ?
P2 H37 1.35(5) . ?
P3 Ni1 2.1741(6) . ?
P3 H40 1.35(5) . ?
P4 Ni1 2.1705(6) . ?
P4 H38 1.36(5) . ?

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 C5 106.6(2) . . ?
C2 C1 P1 126.36(18) . . ?
C5 C1 P1 127.0(2) . . ?
C2 C1 Fe1 69.07(14) . . ?
C5 C1 Fe1 69.44(14) . . ?
P1 C1 Fe1 124.11(12) . . ?
C3 C2 C1 108.8(3) . . ?
C3 C2 Fe1 70.36(16) . . ?
C1 C2 Fe1 69.88(14) . . ?
C3 C2 H2A 125.6 . . ?
C1 C2 H2A 125.6 . . ?
Fe1 C2 H2A 125.7 . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 Fe1 69.85(16) . . ?
C2 C3 Fe1 68.99(15) . . ?
C4 C3 H3A 126.0 . . ?
C2 C3 H3A 126.0 . . ?
Fe1 C3 H3A 126.8 . . ?
C3 C4 C5 108.2(2) . . ?
C3 C4 Fe1 69.98(16) . . ?
C5 C4 Fe1 69.33(14) . . ?
C3 C4 H4A 125.9 . . ?
C5 C4 H4A 125.9 . . ?
Fe1 C4 H4A 126.4 . . ?
C4 C5 C1 108.4(3) . . ?
C4 C5 Fe1 69.89(16) . . ?
C1 C5 Fe1 69.59(14) . . ?
C4 C5 H5A 125.8 . . ?
C1 C5 H5A 125.8 . . ?
Fe1 C5 H5A 126.3 . . ?
C10 C6 C7 106.4(2) . . ?
C10 C6 P2 126.80(19) . . ?
C7 C6 P2 126.74(18) . . ?
C10 C6 Fe1 69.45(13) . . ?
C7 C6 Fe1 69.52(13) . . ?
P2 C6 Fe1 124.63(12) . . ?
C8 C7 C6 108.4(2) . . ?
C8 C7 Fe1 70.07(15) . . ?
C6 C7 Fe1 69.17(14) . . ?
C8 C7 H7A 125.8 . . ?
C6 C7 H7A 125.8 . . ?
Fe1 C7 H7A 126.5 . . ?
C9 C8 C7 108.5(2) . . ?
C9 C8 Fe1 70.15(16) . . ?
C7 C8 Fe1 69.28(14) . . ?
C9 C8 H8A 125.8 . . ?
C7 C8 H8A 125.8 . . ?
Fe1 C8 H8A 126.4 . . ?
C8 C9 C10 107.8(2) . . ?
C8 C9 Fe1 69.50(15) . . ?
C10 C9 Fe1 68.91(14) . . ?
C8 C9 H9A 126.1 . . ?
C10 C9 H9A 126.1 . . ?
Fe1 C9 H9A 127.0 . . ?
C9 C10 C6 108.9(2) . . ?
C9 C10 Fe1 70.53(15) . . ?
C6 C10 Fe1 69.29(13) . . ?
C9 C10 H10A 125.5 . . ?
C6 C10 H10A 125.5 . . ?
Fe1 C10 H10A 126.2 . . ?
C12 C11 C13 110.12(19) . . ?
C12 C11 C14 108.94(19) . . ?
C13 C11 C14 108.89(19) . . ?
C12 C11 P1 109.55(16) . . ?
C13 C11 P1 111.33(16) . . ?
C14 C11 P1 107.96(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14C 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
C11 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
C18 C15 C16 109.0(2) . . ?
C18 C15 C17 109.4(2) . . ?
C16 C15 C17 109.0(2) . . ?
C18 C15 P2 111.32(16) . . ?
C16 C15 P2 108.57(16) . . ?
C17 C15 P2 109.50(16) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C19 C20 106.5(2) . . ?
C23 C19 P3 126.15(17) . . ?
C20 C19 P3 127.19(18) . . ?
C23 C19 Fe2 69.43(13) . . ?
C20 C19 Fe2 69.51(13) . . ?
P3 C19 Fe2 122.54(11) . . ?
C21 C20 C19 108.9(2) . . ?
C21 C20 Fe2 70.37(14) . . ?
C19 C20 Fe2 69.12(13) . . ?
C21 C20 H20A 125.6 . . ?
C19 C20 H20A 125.6 . . ?
Fe2 C20 H20A 126.5 . . ?
C20 C21 C22 107.9(2) . . ?
C20 C21 Fe2 69.14(13) . . ?
C22 C21 Fe2 69.64(13) . . ?
C20 C21 H21A 126.0 . . ?
C22 C21 H21A 126.0 . . ?
Fe2 C21 H21A 126.7 . . ?
C21 C22 C23 107.9(2) . . ?
C21 C22 Fe2 69.79(13) . . ?
C23 C22 Fe2 68.84(13) . . ?
C21 C22 H22A 126.1 . . ?
C23 C22 H22A 126.1 . . ?
Fe2 C22 H22A 126.9 . . ?
C22 C23 C19 108.8(2) . . ?
C22 C23 Fe2 70.32(13) . . ?
C19 C23 Fe2 69.46(13) . . ?
C22 C23 H23A 125.6 . . ?
C19 C23 H23A 125.6 . . ?
Fe2 C23 H23A 126.2 . . ?
C28 C24 C25 106.3(2) . . ?
C28 C24 P4 125.84(17) . . ?
C25 C24 P4 127.76(18) . . ?
C28 C24 Fe2 69.08(13) . . ?
C25 C24 Fe2 69.51(13) . . ?
P4 C24 Fe2 123.66(11) . . ?
C26 C25 C24 108.9(2) . . ?
C26 C25 Fe2 70.32(14) . . ?
C24 C25 Fe2 69.27(13) . . ?
C26 C25 H25A 125.5 . . ?
C24 C25 H25A 125.5 . . ?
Fe2 C25 H25A 126.5 . . ?
C27 C26 C25 108.0(2) . . ?
C27 C26 Fe2 69.64(14) . . ?
C25 C26 Fe2 69.09(13) . . ?
C27 C26 H26A 126.0 . . ?
C25 C26 H26A 126.0 . . ?
Fe2 C26 H26A 126.9 . . ?
C26 C27 C28 108.4(2) . . ?
C26 C27 Fe2 70.30(14) . . ?
C28 C27 Fe2 68.80(13) . . ?
C26 C27 H27A 125.8 . . ?
C28 C27 H27A 125.8 . . ?
Fe2 C27 H27A 126.7 . . ?
C27 C28 C24 108.4(2) . . ?
C27 C28 Fe2 70.17(14) . . ?
C24 C28 Fe2 69.63(13) . . ?
C27 C28 H28A 125.8 . . ?
C24 C28 H28A 125.8 . . ?
Fe2 C28 H28A 126.0 . . ?
C31 C29 C32 109.6(2) . . ?
C31 C29 C30 108.9(2) . . ?
C32 C29 C30 109.6(2) . . ?
C31 C29 P3 108.63(16) . . ?
C32 C29 P3 111.35(16) . . ?
C30 C29 P3 108.70(15) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32C 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32C C32 H32B 109.5 . . ?
C29 C32 H32A 109.5 . . ?
H32C C32 H32A 109.5 . . ?
H32B C32 H32A 109.5 . . ?
C34 C33 C35 109.3(2) . . ?
C34 C33 C36 109.5(2) . . ?
C35 C33 C36 109.34(19) . . ?
C34 C33 P4 111.49(16) . . ?
C35 C33 P4 108.91(16) . . ?
C36 C33 P4 108.32(16) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 P1 C11 99.73(10) . . ?
C1 P1 Ni1 120.77(8) . . ?
C11 P1 Ni1 124.71(7) . . ?
C1 P1 H39 96(2) . . ?
C11 P1 H39 94(2) . . ?
Ni1 P1 H39 115(2) . . ?
C6 P2 C15 99.15(10) . . ?
C6 P2 Ni1 120.83(8) . . ?
C15 P2 Ni1 125.27(8) . . ?
C6 P2 H37 94(2) . . ?
C15 P2 H37 95(2) . . ?
Ni1 P2 H37 116(2) . . ?
C19 P3 C29 99.95(10) . . ?
C19 P3 Ni1 120.74(8) . . ?
C29 P3 Ni1 123.88(7) . . ?
C19 P3 H40 97(2) . . ?
C29 P3 H40 96(2) . . ?
Ni1 P3 H40 114(2) . . ?
C24 P4 C33 99.68(10) . . ?
C24 P4 Ni1 120.23(7) . . ?
C33 P4 Ni1 124.74(7) . . ?
C24 P4 H38 95(2) . . ?
C33 P4 H38 95(2) . . ?
Ni1 P4 H38 116(2) . . ?
C2 Fe1 C6 109.92(10) . . ?
C2 Fe1 C10 109.16(11) . . ?
C6 Fe1 C10 41.26(10) . . ?
C2 Fe1 C7 140.27(10) . . ?
C6 Fe1 C7 41.31(10) . . ?
C10 Fe1 C7 68.70(11) . . ?
C2 Fe1 C5 68.47(11) . . ?
C6 Fe1 C5 136.74(10) . . ?
C10 Fe1 C5 176.67(10) . . ?
C7 Fe1 C5 111.46(11) . . ?
C2 Fe1 C1 41.04(10) . . ?
C6 Fe1 C1 108.19(9) . . ?
C10 Fe1 C1 135.72(10) . . ?
C7 Fe1 C1 111.57(10) . . ?
C5 Fe1 C1 40.97(10) . . ?
C2 Fe1 C4 68.17(12) . . ?
C6 Fe1 C4 177.09(10) . . ?
C10 Fe1 C4 141.10(11) . . ?
C7 Fe1 C4 138.97(12) . . ?
C5 Fe1 C4 40.78(11) . . ?
C1 Fe1 C4 68.90(10) . . ?
C2 Fe1 C8 177.04(11) . . ?
C6 Fe1 C8 69.14(10) . . ?
C10 Fe1 C8 68.21(11) . . ?
C7 Fe1 C8 40.65(10) . . ?
C5 Fe1 C8 114.22(11) . . ?
C1 Fe1 C8 141.82(11) . . ?
C4 Fe1 C8 112.89(11) . . ?
C2 Fe1 C3 40.65(11) . . ?
C6 Fe1 C3 139.58(12) . . ?
C10 Fe1 C3 111.68(12) . . ?
C7 Fe1 C3 178.98(11) . . ?
C5 Fe1 C3 68.21(13) . . ?
C1 Fe1 C3 68.87(10) . . ?
C4 Fe1 C3 40.17(13) . . ?
C8 Fe1 C3 138.47(11) . . ?
C2 Fe1 C9 136.73(12) . . ?
C6 Fe1 C9 69.15(10) . . ?
C10 Fe1 C9 40.56(10) . . ?
C7 Fe1 C9 68.37(11) . . ?
C5 Fe1 C9 142.75(10) . . ?
C1 Fe1 C9 176.25(10) . . ?
C4 Fe1 C9 113.76(10) . . ?
C8 Fe1 C9 40.35(12) . . ?
C3 Fe1 C9 111.25(12) . . ?
C28 Fe2 C23 137.22(9) . . ?
C28 Fe2 C19 108.57(9) . . ?
C23 Fe2 C19 41.11(9) . . ?
C28 Fe2 C20 110.29(10) . . ?
C23 Fe2 C20 68.68(10) . . ?
C19 Fe2 C20 41.37(9) . . ?
C28 Fe2 C24 41.29(9) . . ?
C23 Fe2 C24 109.34(9) . . ?
C19 Fe2 C24 108.21(9) . . ?
C20 Fe2 C24 137.67(9) . . ?
C28 Fe2 C25 68.68(10) . . ?
C23 Fe2 C25 111.69(10) . . ?
C19 Fe2 C25 138.23(9) . . ?
C20 Fe2 C25 178.86(10) . . ?
C24 Fe2 C25 41.22(9) . . ?
C28 Fe2 C27 41.03(9) . . ?
C23 Fe2 C27 178.25(9) . . ?
C19 Fe2 C27 137.96(10) . . ?
C20 Fe2 C27 111.55(10) . . ?
C24 Fe2 C27 69.26(10) . . ?
C25 Fe2 C27 68.05(11) . . ?
C28 Fe2 C22 177.75(9) . . ?
C23 Fe2 C22 40.84(9) . . ?
C19 Fe2 C22 69.20(9) . . ?
C20 Fe2 C22 68.29(10) . . ?
C24 Fe2 C22 138.67(10) . . ?
C25 Fe2 C22 112.72(10) . . ?
C27 Fe2 C22 140.91(10) . . ?
C28 Fe2 C21 139.33(10) . . ?
C23 Fe2 C21 68.59(9) . . ?
C19 Fe2 C21 69.25(9) . . ?
C20 Fe2 C21 40.49(10) . . ?
C24 Fe2 C21 177.43(9) . . ?
C25 Fe2 C21 140.63(10) . . ?
C27 Fe2 C21 112.78(10) . . ?
C22 Fe2 C21 40.57(10) . . ?
C28 Fe2 C26 68.47(10) . . ?
C23 Fe2 C26 140.77(10) . . ?
C19 Fe2 C26 176.96(9) . . ?
C20 Fe2 C26 139.72(10) . . ?
C24 Fe2 C26 69.19(9) . . ?
C25 Fe2 C26 40.59(10) . . ?
C27 Fe2 C26 40.06(11) . . ?
C22 Fe2 C26 113.76(10) . . ?
C21 Fe2 C26 113.37(10) . . ?
P2 Ni1 P4 111.60(2) . . ?
P2 Ni1 P3 111.40(2) . . ?
P4 Ni1 P3 104.65(2) . . ?
P2 Ni1 P1 105.70(2) . . ?
P4 Ni1 P1 112.31(2) . . ?
P3 Ni1 P1 111.32(2) . . ?

_refine_diff_density_max         0.778
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_i2246
_database_code_depnum_ccdc_archive 'CCDC 1536263'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H54 Fe N6 P2 Zr2'
_chemical_formula_weight         847.06

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'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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                   13.4517(4)
_cell_length_b                   16.4468(4)
_cell_length_c                   35.2138(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.545(3)
_cell_angle_gamma                90
_cell_volume                     7704.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    60533
_cell_measurement_theta_min      1.17
_cell_measurement_theta_max      26.32

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             3488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.017
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7724
_exptl_absorpt_correction_T_max  0.9258
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix Mo HF'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 201 frames, detector distance = 130 mm
;

_diffrn_reflns_number            50852
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.169
_diffrn_reflns_theta_max         25.697
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             14256
_reflns_number_gt                11715
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0521P)²+8.7045P] 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         14256
_refine_ls_number_parameters     835
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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_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
C1 C 0.6175(2) 0.1159(2) 0.10764(10) 0.0267(7) Uani 1 1 d . . . . .
C2 C 0.6148(2) 0.1318(2) 0.06757(10) 0.0289(7) Uani 1 1 d . . . . .
H2A H 0.6298 0.1824 0.0567 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5859(3) 0.0597(2) 0.04661(10) 0.0330(8) Uani 1 1 d . . . . .
H3A H 0.5791 0.0536 0.0195 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5691(3) -0.0014(2) 0.07317(11) 0.0342(8) Uani 1 1 d . . . . .
H4A H 0.5489 -0.0558 0.0669 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5877(2) 0.0322(2) 0.11091(11) 0.0306(8) Uani 1 1 d . . . . .
H5A H 0.5816 0.0045 0.1341 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3811(2) 0.1755(2) 0.09827(10) 0.0257(7) Uani 1 1 d . . . . .
C7 C 0.3827(2) 0.1884(2) 0.05805(10) 0.0280(7) Uani 1 1 d . . . . .
H7A H 0.4009 0.2376 0.0468 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3525(3) 0.1154(2) 0.03777(10) 0.0307(8) Uani 1 1 d . . . . .
H8A H 0.3472 0.1074 0.0108 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3316(2) 0.0568(2) 0.06515(10) 0.0300(7) Uani 1 1 d . . . . .
H9A H 0.3097 0.0026 0.0596 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3489(2) 0.0927(2) 0.10212(10) 0.0276(7) Uani 1 1 d . . . . .
H10A H 0.3407 0.0666 0.1255 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7729(2) 0.1824(2) 0.16566(9) 0.0243(7) Uani 1 1 d . . . . .
C12 C 0.8398(3) 0.1268(2) 0.15357(10) 0.0297(7) Uani 1 1 d . . . . .
H12A H 0.8160 0.0878 0.1345 0.036 Uiso 1 1 calc R U . . .
C13 C 0.9404(3) 0.1279(2) 0.16894(10) 0.0331(8) Uani 1 1 d . . . . .
H13A H 0.9848 0.0897 0.1601 0.040 Uiso 1 1 calc R U . . .
C14 C 0.9775(3) 0.1832(2) 0.19692(10) 0.0322(8) Uani 1 1 d . . . . .
H14A H 1.0470 0.1837 0.2071 0.039 Uiso 1 1 calc R U . . .
C15 C 0.9121(3) 0.2380(2) 0.20990(10) 0.0312(8) Uani 1 1 d . . . . .
H15A H 0.9363 0.2758 0.2295 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8115(3) 0.2378(2) 0.19431(10) 0.0276(7) Uani 1 1 d . . . . .
H16A H 0.7675 0.2761 0.2032 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3018(2) 0.2946(2) 0.14477(9) 0.0261(7) Uani 1 1 d . . . . .
C18 C 0.3063(3) 0.3587(2) 0.17080(11) 0.0336(8) Uani 1 1 d . . . . .
H18A H 0.3700 0.3796 0.1817 0.040 Uiso 1 1 calc R U . . .
C19 C 0.2198(3) 0.3928(2) 0.18122(12) 0.0399(9) Uani 1 1 d . . . . .
H19A H 0.2247 0.4362 0.1992 0.048 Uiso 1 1 calc R U . . .
C20 C 0.1265(3) 0.3634(2) 0.16525(11) 0.0384(9) Uani 1 1 d . . . . .
H20A H 0.0669 0.3859 0.1724 0.046 Uiso 1 1 calc R U . . .
C21 C 0.1208(3) 0.3011(2) 0.13877(11) 0.0359(8) Uani 1 1 d . . . . .
H21A H 0.0568 0.2814 0.1275 0.043 Uiso 1 1 calc R U . . .
C22 C 0.2071(3) 0.2667(2) 0.12843(10) 0.0310(8) Uani 1 1 d . . . . .
H22A H 0.2016 0.2240 0.1101 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5994(3) 0.0540(2) 0.26057(10) 0.0345(8) Uani 1 1 d . . . . .
H23A H 0.6597 0.0694 0.2783 0.041 Uiso 1 1 calc R U . . .
H23B H 0.5863 -0.0041 0.2633 0.041 Uiso 1 1 calc R U . . .
H23C H 0.5418 0.0854 0.2666 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6965(3) 0.0220(2) 0.21167(11) 0.0332(8) Uani 1 1 d . . . . .
H24A H 0.6807 -0.0356 0.2146 0.040 Uiso 1 1 calc R U . . .
H24B H 0.7582 0.0357 0.2290 0.040 Uiso 1 1 calc R U . . .
H24C H 0.7062 0.0326 0.1851 0.040 Uiso 1 1 calc R U . . .
C25 C 0.6137(3) 0.2615(2) 0.26451(10) 0.0342(8) Uani 1 1 d . . . . .
H25A H 0.6123 0.2414 0.2906 0.041 Uiso 1 1 calc R U . . .
H25B H 0.6259 0.3203 0.2653 0.041 Uiso 1 1 calc R U . . .
H25C H 0.6677 0.2342 0.2535 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4358(3) 0.2818(2) 0.25759(12) 0.0386(9) Uani 1 1 d . . . . .
H26A H 0.4448 0.3409 0.2586 0.046 Uiso 1 1 calc R U . . .
H26B H 0.4361 0.2607 0.2836 0.046 Uiso 1 1 calc R U . . .
H26C H 0.3716 0.2687 0.2418 0.046 Uiso 1 1 calc R U . . .
C27 C 0.2797(3) 0.1171(2) 0.20017(11) 0.0373(8) Uani 1 1 d . . . . .
H27A H 0.2530 0.0999 0.2233 0.045 Uiso 1 1 calc R U . . .
H27B H 0.2368 0.0960 0.1774 0.045 Uiso 1 1 calc R U . . .
H27C H 0.2810 0.1767 0.1991 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3798(3) -0.0027(2) 0.20269(11) 0.0353(8) Uani 1 1 d . . . . .
H28A H 0.3407 -0.0238 0.1791 0.042 Uiso 1 1 calc R U . . .
H28B H 0.3492 -0.0205 0.2248 0.042 Uiso 1 1 calc R U . . .
H28C H 0.4488 -0.0233 0.2051 0.042 Uiso 1 1 calc R U . . .
C29 C 0.5955(3) 0.4234(2) 0.19642(11) 0.0355(8) Uani 1 1 d . . . . .
H29A H 0.5422 0.4189 0.2125 0.043 Uiso 1 1 calc R U . . .
H29B H 0.6382 0.4703 0.2047 0.043 Uiso 1 1 calc R U . . .
H29C H 0.6363 0.3738 0.1989 0.043 Uiso 1 1 calc R U . . .
C30 C 0.4946(3) 0.5099(2) 0.14983(11) 0.0365(8) Uani 1 1 d . . . . .
H30A H 0.5402 0.5560 0.1564 0.044 Uiso 1 1 calc R U . . .
H30B H 0.4411 0.5112 0.1659 0.044 Uiso 1 1 calc R U . . .
H30C H 0.4650 0.5135 0.1227 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5817(3) 0.3940(3) 0.03427(10) 0.0376(9) Uani 1 1 d . . . . .
H31A H 0.5733 0.4508 0.0260 0.045 Uiso 1 1 calc R U . . .
H31B H 0.5566 0.3581 0.0128 0.045 Uiso 1 1 calc R U . . .
H31C H 0.6531 0.3828 0.0428 0.045 Uiso 1 1 calc R U . . .
C32 C 0.4193(3) 0.4010(2) 0.05540(11) 0.0371(8) Uani 1 1 d . . . . .
H32A H 0.3907 0.3701 0.0326 0.044 Uiso 1 1 calc R U . . .
H32B H 0.4136 0.4593 0.0498 0.044 Uiso 1 1 calc R U . . .
H32C H 0.3826 0.3880 0.0767 0.044 Uiso 1 1 calc R U . . .
C33 C 0.7972(3) 0.3187(2) 0.09958(11) 0.0358(8) Uani 1 1 d . . . . .
H33A H 0.8529 0.2954 0.1173 0.043 Uiso 1 1 calc R U . . .
H33B H 0.8241 0.3532 0.0808 0.043 Uiso 1 1 calc R U . . .
H33C H 0.7571 0.2748 0.0862 0.043 Uiso 1 1 calc R U . . .
C34 C 0.7962(3) 0.4287(2) 0.14387(11) 0.0370(8) Uani 1 1 d . . . . .
H34A H 0.8317 0.4614 0.1268 0.044 Uiso 1 1 calc R U . . .
H34B H 0.8453 0.4014 0.1630 0.044 Uiso 1 1 calc R U . . .
H34C H 0.7535 0.4642 0.1569 0.044 Uiso 1 1 calc R U . . .
C35 C 1.1500(2) 0.3580(2) 0.42971(9) 0.0265(7) Uani 1 1 d . . . . .
C36 C 1.1500(2) 0.3880(2) 0.46811(10) 0.0276(7) Uani 1 1 d . . . . .
H36A H 1.1358 0.3568 0.4894 0.033 Uiso 1 1 calc R U . . .
C37 C 1.1746(2) 0.4716(2) 0.46892(10) 0.0294(7) Uani 1 1 d . . . . .
H37A H 1.1806 0.5060 0.4908 0.035 Uiso 1 1 calc R U . . .
C38 C 1.1888(2) 0.4953(2) 0.43147(10) 0.0290(7) Uani 1 1 d . . . . .
H38A H 1.2051 0.5484 0.4238 0.035 Uiso 1 1 calc R U . . .
C39 C 1.1745(2) 0.4256(2) 0.40724(10) 0.0271(7) Uani 1 1 d . . . . .
H39A H 1.1803 0.4243 0.3807 0.033 Uiso 1 1 calc R U . . .
C40 C 0.9140(2) 0.3980(2) 0.40929(9) 0.0247(7) Uani 1 1 d . . . . .
C41 C 0.9129(2) 0.4282(2) 0.44740(10) 0.0269(7) Uani 1 1 d . . . . .
H41A H 0.9008 0.3969 0.4689 0.032 Uiso 1 1 calc R U . . .
C42 C 0.9330(3) 0.5135(2) 0.44754(10) 0.0293(7) Uani 1 1 d . . . . .
H42A H 0.9376 0.5484 0.4692 0.035 Uiso 1 1 calc R U . . .
C43 C 0.9448(3) 0.5369(2) 0.40987(10) 0.0289(7) Uani 1 1 d . . . . .
H43A H 0.9581 0.5904 0.4018 0.035 Uiso 1 1 calc R U . . .
C44 C 0.9334(2) 0.4664(2) 0.38608(10) 0.0260(7) Uani 1 1 d . . . . .
H44A H 0.9379 0.4648 0.3594 0.031 Uiso 1 1 calc R U . . .
C45 C 1.2421(3) 0.2055(2) 0.42258(9) 0.0269(7) Uani 1 1 d . . . . .
C46 C 1.3284(2) 0.2443(2) 0.44074(10) 0.0297(7) Uani 1 1 d . . . . .
H46A H 1.3249 0.2989 0.4491 0.036 Uiso 1 1 calc R U . . .
C47 C 1.4201(3) 0.2029(2) 0.44658(10) 0.0345(8) Uani 1 1 d . . . . .
H47A H 1.4787 0.2299 0.4588 0.041 Uiso 1 1 calc R U . . .
C48 C 1.4266(3) 0.1236(2) 0.43486(11) 0.0381(9) Uani 1 1 d . . . . .
H48A H 1.4891 0.0957 0.4391 0.046 Uiso 1 1 calc R U . . .
C49 C 1.3408(3) 0.0848(2) 0.41676(11) 0.0389(9) Uani 1 1 d . . . . .
H49A H 1.3446 0.0301 0.4084 0.047 Uiso 1 1 calc R U . . .
C50 C 1.2495(3) 0.1254(2) 0.41076(10) 0.0329(8) Uani 1 1 d . . . . .
H50A H 1.1913 0.0981 0.3984 0.039 Uiso 1 1 calc R U . . .
C51 C 0.7588(2) 0.2899(2) 0.38126(9) 0.0246(7) Uani 1 1 d . . . . .
C52 C 0.6993(3) 0.3593(2) 0.38108(10) 0.0305(8) Uani 1 1 d . . . . .
H52A H 0.7304 0.4112 0.3844 0.037 Uiso 1 1 calc R U . . .
C53 C 0.5955(3) 0.3537(2) 0.37618(11) 0.0379(9) Uani 1 1 d . . . . .
H53A H 0.5562 0.4017 0.3761 0.045 Uiso 1 1 calc R U . . .
C54 C 0.5487(3) 0.2793(3) 0.37149(11) 0.0387(9) Uani 1 1 d . . . . .
H54A H 0.4776 0.2754 0.3689 0.046 Uiso 1 1 calc R U . . .
C55 C 0.6070(3) 0.2099(2) 0.37060(11) 0.0365(8) Uani 1 1 d . . . . .
H55A H 0.5752 0.1584 0.3668 0.044 Uiso 1 1 calc R U . . .
C56 C 0.7107(3) 0.2146(2) 0.37519(10) 0.0298(7) Uani 1 1 d . . . . .
H56A H 0.7494 0.1665 0.3742 0.036 Uiso 1 1 calc R U . . .
C57 C 1.2714(2) 0.2890(2) 0.33933(10) 0.0320(8) Uani 1 1 d . . . . .
H57A H 1.2985 0.3325 0.3249 0.038 Uiso 1 1 calc R U . . .
H57B H 1.3105 0.2392 0.3375 0.038 Uiso 1 1 calc R U . . .
H57C H 1.2756 0.3051 0.3663 0.038 Uiso 1 1 calc R U . . .
C58 C 1.1605(3) 0.2546(3) 0.28243(11) 0.0419(9) Uani 1 1 d . . . . .
H58A H 1.1993 0.2051 0.2794 0.050 Uiso 1 1 calc R U . . .
H58B H 1.1878 0.2997 0.2690 0.050 Uiso 1 1 calc R U . . .
H58C H 1.0900 0.2456 0.2715 0.050 Uiso 1 1 calc R U . . .
C59 C 1.0140(3) 0.4226(2) 0.28209(11) 0.0392(9) Uani 1 1 d . . . . .
H59A H 0.9949 0.4774 0.2893 0.047 Uiso 1 1 calc R U . . .
H59B H 0.9961 0.4156 0.2543 0.047 Uiso 1 1 calc R U . . .
H59C H 1.0866 0.4154 0.2894 0.047 Uiso 1 1 calc R U . . .
C60 C 0.8530(3) 0.3753(2) 0.29256(11) 0.0347(8) Uani 1 1 d . . . . .
H60A H 0.8326 0.3694 0.2648 0.042 Uiso 1 1 calc R U . . .
H60B H 0.8362 0.4302 0.3005 0.042 Uiso 1 1 calc R U . . .
H60C H 0.8174 0.3352 0.3061 0.042 Uiso 1 1 calc R U . . .
C61 C 1.0304(3) 0.0903(2) 0.30750(12) 0.0414(9) Uani 1 1 d . . . . .
H61A H 1.0240 0.0860 0.2795 0.050 Uiso 1 1 calc R U . . .
H61B H 1.0069 0.0398 0.3180 0.050 Uiso 1 1 calc R U . . .
H61C H 1.1009 0.0995 0.3182 0.050 Uiso 1 1 calc R U . . .
C62 C 0.8637(3) 0.1436(2) 0.30419(11) 0.0382(9) Uani 1 1 d . . . . .
H62A H 0.8416 0.0954 0.3170 0.046 Uiso 1 1 calc R U . . .
H62B H 0.8537 0.1346 0.2764 0.046 Uiso 1 1 calc R U . . .
H62C H 0.8244 0.1909 0.3101 0.046 Uiso 1 1 calc R U . . .
C63 C 1.1455(3) 0.1956(2) 0.51730(11) 0.0383(9) Uani 1 1 d . . . . .
H63A H 1.1533 0.1522 0.5366 0.046 Uiso 1 1 calc R U . . .
H63B H 1.1799 0.2447 0.5282 0.046 Uiso 1 1 calc R U . . .
H63C H 1.1751 0.1783 0.4948 0.046 Uiso 1 1 calc R U . . .
C64 C 0.9931(3) 0.2388(3) 0.53856(11) 0.0420(9) Uani 1 1 d . . . . .
H64A H 1.0272 0.2878 0.5498 0.050 Uiso 1 1 calc R U . . .
H64B H 0.9993 0.1953 0.5578 0.050 Uiso 1 1 calc R U . . .
H64C H 0.9219 0.2508 0.5302 0.050 Uiso 1 1 calc R U . . .
C65 C 0.9546(3) 0.0369(2) 0.40318(11) 0.0397(9) Uani 1 1 d . . . . .
H65A H 0.9144 -0.0104 0.4082 0.048 Uiso 1 1 calc R U . . .
H65B H 1.0041 0.0208 0.3868 0.048 Uiso 1 1 calc R U . . .
H65C H 0.9105 0.0790 0.3902 0.048 Uiso 1 1 calc R U . . .
C66 C 1.0734(3) 0.0093(2) 0.46038(12) 0.0431(10) Uani 1 1 d . . . . .
H66A H 1.1250 -0.0068 0.4450 0.052 Uiso 1 1 calc R U . . .
H66B H 1.0347 -0.0386 0.4659 0.052 Uiso 1 1 calc R U . . .
H66C H 1.1055 0.0335 0.4845 0.052 Uiso 1 1 calc R U . . .
C67 C 0.7594(3) 0.2356(2) 0.47172(11) 0.0380(9) Uani 1 1 d . . . . .
H67A H 0.7446 0.2280 0.4979 0.046 Uiso 1 1 calc R U . . .
H67B H 0.6965 0.2357 0.4537 0.046 Uiso 1 1 calc R U . . .
H67C H 0.7942 0.2875 0.4700 0.046 Uiso 1 1 calc R U . . .
C68 C 0.7684(3) 0.0928(2) 0.46104(11) 0.0368(8) Uani 1 1 d . . . . .
H68A H 0.7076 0.0965 0.4420 0.044 Uiso 1 1 calc R U . . .
H68B H 0.7496 0.0818 0.4864 0.044 Uiso 1 1 calc R U . . .
H68C H 0.8110 0.0485 0.4540 0.044 Uiso 1 1 calc R U . . .
Fe1 Fe 0.47716(3) 0.09633(3) 0.07756(2) 0.02528(11) Uani 1 1 d . . . . .
Fe2 Fe 1.04767(3) 0.44888(3) 0.43034(2) 0.02384(11) Uani 1 1 d . . . . .
N1 N 0.6149(2) 0.07107(17) 0.22102(8) 0.0289(6) Uani 1 1 d . . . . .
N2 N 0.5177(2) 0.24475(18) 0.24083(8) 0.0289(6) Uani 1 1 d . . . . .
N3 N 0.3809(2) 0.08584(18) 0.20132(8) 0.0295(6) Uani 1 1 d . . . . .
N4 N 0.5507(2) 0.43403(17) 0.15645(8) 0.0304(6) Uani 1 1 d . . . . .
N5 N 0.5250(2) 0.37951(18) 0.06603(8) 0.0307(6) Uani 1 1 d . . . . .
N6 N 0.7338(2) 0.36780(17) 0.12118(9) 0.0303(6) Uani 1 1 d . . . . .
N7 N 1.1671(2) 0.27431(18) 0.32339(8) 0.0296(6) Uani 1 1 d . . . . .
N8 N 0.9608(2) 0.36242(17) 0.30191(8) 0.0286(6) Uani 1 1 d . . . . .
N9 N 0.9696(2) 0.15820(18) 0.31765(8) 0.0311(6) Uani 1 1 d . . . . .
N10 N 1.0389(2) 0.21304(19) 0.50583(8) 0.0321(7) Uani 1 1 d . . . . .
N11 N 1.0062(2) 0.06862(18) 0.43916(8) 0.0321(7) Uani 1 1 d . . . . .
N12 N 0.8235(2) 0.16928(18) 0.46211(8) 0.0310(6) Uani 1 1 d . . . . .
P1 P 0.63934(6) 0.18925(5) 0.14678(2) 0.02351(17) Uani 1 1 d . . . . .
P2 P 0.42002(6) 0.24727(5) 0.13657(2) 0.02399(18) Uani 1 1 d . . . . .
P3 P 1.11947(6) 0.25520(5) 0.41336(2) 0.02382(18) Uani 1 1 d . . . . .
P4 P 0.89576(6) 0.29347(5) 0.39313(2) 0.02331(17) Uani 1 1 d . . . . .
Zr1 Zr 0.50760(2) 0.15547(2) 0.20007(2) 0.02370(8) Uani 1 1 d . . . . .
Zr2 Zr 0.58241(2) 0.34581(2) 0.12070(2) 0.02381(8) Uani 1 1 d . . . . .
Zr3 Zr 1.02496(2) 0.26900(2) 0.33660(2) 0.02315(8) Uani 1 1 d . . . . .
Zr4 Zr 0.96973(2) 0.18357(2) 0.45188(2) 0.02407(8) 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
C1 C2 1.430(5) . ?
C1 C5 1.443(5) . ?
C1 P1 1.822(3) . ?
C1 Fe1 2.048(3) . ?
C2 C3 1.419(5) . ?
C2 Fe1 2.021(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.414(5) . ?
C3 Fe1 2.041(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.427(5) . ?
C4 Fe1 2.049(4) . ?
C4 H4A 0.9500 . ?
C5 Fe1 2.045(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.435(5) . ?
C6 C10 1.441(5) . ?
C6 P2 1.810(3) . ?
C6 Fe1 2.044(3) . ?
C7 C8 1.424(5) . ?
C7 Fe1 2.030(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.420(5) . ?
C8 Fe1 2.044(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.417(5) . ?
C9 Fe1 2.048(3) . ?
C9 H9A 0.9500 . ?
C10 Fe1 2.042(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.393(5) . ?
C11 C16 1.401(5) . ?
C11 P1 1.824(3) . ?
C12 C13 1.380(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.380(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.384(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.383(5) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.392(5) . ?
C17 C22 1.396(5) . ?
C17 P2 1.832(3) . ?
C18 C19 1.389(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.385(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.387(5) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 N1 1.466(4) . ?
C23 Zr1 2.840(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N1 1.440(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N2 1.456(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N2 1.457(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N3 1.451(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.457(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N4 1.457(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N4 1.459(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N5 1.464(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N5 1.459(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N6 1.467(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N6 1.466(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C39 1.431(5) . ?
C35 C36 1.439(5) . ?
C35 P3 1.814(3) . ?
C35 Fe2 2.033(3) . ?
C36 C37 1.414(5) . ?
C36 Fe2 2.030(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.415(5) . ?
C37 Fe2 2.052(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.424(5) . ?
C38 Fe2 2.041(3) . ?
C38 H38A 0.9500 . ?
C39 Fe2 2.032(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.433(5) . ?
C40 C44 1.437(5) . ?
C40 P4 1.816(3) . ?
C40 Fe2 2.022(3) . ?
C41 C42 1.428(5) . ?
C41 Fe2 2.022(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.413(5) . ?
C42 Fe2 2.038(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.425(5) . ?
C43 Fe2 2.057(3) . ?
C43 H43A 0.9500 . ?
C44 Fe2 2.040(3) . ?
C44 H44A 0.9500 . ?
C45 C50 1.390(5) . ?
C45 C46 1.394(5) . ?
C45 P3 1.826(3) . ?
C46 C47 1.397(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.375(5) . ?
C47 H47A 0.9500 . ?
C48 C49 1.388(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.386(5) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C52 1.393(5) . ?
C51 C56 1.400(5) . ?
C51 P4 1.828(3) . ?
C52 C53 1.385(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.374(6) . ?
C53 H53A 0.9500 . ?
C54 C55 1.388(6) . ?
C54 H54A 0.9500 . ?
C55 C56 1.382(5) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 N7 1.452(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 N7 1.469(5) . ?
C58 Zr3 2.838(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 N8 1.459(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N8 1.454(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N9 1.459(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 N9 1.454(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 N10 1.459(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 N10 1.449(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 N11 1.448(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 N11 1.458(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 N12 1.460(5) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 N12 1.458(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N1 Zr1 2.058(3) . ?
N2 Zr1 2.044(3) . ?
N3 Zr1 2.059(3) . ?
N4 Zr2 2.008(3) . ?
N5 Zr2 2.041(3) . ?
N6 Zr2 2.066(3) . ?
N7 Zr3 2.035(3) . ?
N8 Zr3 2.070(3) . ?
N9 Zr3 2.043(3) . ?
N10 Zr4 2.046(3) . ?
N11 Zr4 2.020(3) . ?
N12 Zr4 2.065(3) . ?
P1 Zr2 2.8020(9) . ?
P1 Zr1 2.8210(9) . ?
P2 Zr1 2.8080(9) . ?
P2 Zr2 2.8414(9) . ?
P3 Zr3 2.8201(9) . ?
P3 Zr4 2.8455(9) . ?
P4 Zr4 2.8152(9) . ?
P4 Zr3 2.8589(9) . ?

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 C5 106.6(3) . . ?
C2 C1 P1 127.1(3) . . ?
C5 C1 P1 125.9(3) . . ?
C2 C1 Fe1 68.41(18) . . ?
C5 C1 Fe1 69.26(18) . . ?
P1 C1 Fe1 121.87(17) . . ?
C3 C2 C1 109.0(3) . . ?
C3 C2 Fe1 70.3(2) . . ?
C1 C2 Fe1 70.45(19) . . ?
C3 C2 H2A 125.5 . . ?
C1 C2 H2A 125.5 . . ?
Fe1 C2 H2A 125.3 . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 Fe1 70.1(2) . . ?
C2 C3 Fe1 68.80(19) . . ?
C4 C3 H3A 126.0 . . ?
C2 C3 H3A 126.0 . . ?
Fe1 C3 H3A 126.7 . . ?
C3 C4 C5 108.5(3) . . ?
C3 C4 Fe1 69.5(2) . . ?
C5 C4 Fe1 69.5(2) . . ?
C3 C4 H4A 125.8 . . ?
C5 C4 H4A 125.8 . . ?
Fe1 C4 H4A 126.9 . . ?
C4 C5 C1 107.9(3) . . ?
C4 C5 Fe1 69.7(2) . . ?
C1 C5 Fe1 69.46(19) . . ?
C4 C5 H5A 126.0 . . ?
C1 C5 H5A 126.0 . . ?
Fe1 C5 H5A 126.4 . . ?
C7 C6 C10 106.3(3) . . ?
C7 C6 P2 126.4(3) . . ?
C10 C6 P2 127.1(3) . . ?
C7 C6 Fe1 68.83(19) . . ?
C10 C6 Fe1 69.28(18) . . ?
P2 C6 Fe1 123.55(17) . . ?
C8 C7 C6 109.0(3) . . ?
C8 C7 Fe1 70.1(2) . . ?
C6 C7 Fe1 69.91(19) . . ?
C8 C7 H7A 125.5 . . ?
C6 C7 H7A 125.5 . . ?
Fe1 C7 H7A 126.1 . . ?
C9 C8 C7 107.5(3) . . ?
C9 C8 Fe1 69.83(19) . . ?
C7 C8 Fe1 69.01(19) . . ?
C9 C8 H8A 126.2 . . ?
C7 C8 H8A 126.2 . . ?
Fe1 C8 H8A 126.5 . . ?
C10 C9 C8 108.6(3) . . ?
C10 C9 Fe1 69.53(19) . . ?
C8 C9 Fe1 69.54(19) . . ?
C10 C9 H9A 125.7 . . ?
C8 C9 H9A 125.7 . . ?
Fe1 C9 H9A 126.8 . . ?
C9 C10 C6 108.5(3) . . ?
C9 C10 Fe1 69.93(19) . . ?
C6 C10 Fe1 69.43(18) . . ?
C9 C10 H10A 125.7 . . ?
C6 C10 H10A 125.7 . . ?
Fe1 C10 H10A 126.5 . . ?
C12 C11 C16 117.3(3) . . ?
C12 C11 P1 125.2(3) . . ?
C16 C11 P1 117.5(2) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C11 121.6(3) . . ?
C15 C16 H16A 119.2 . . ?
C11 C16 H16A 119.2 . . ?
C18 C17 C22 117.9(3) . . ?
C18 C17 P2 118.2(3) . . ?
C22 C17 P2 123.8(3) . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18A 119.2 . . ?
C17 C18 H18A 119.2 . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C21 C22 C17 120.4(3) . . ?
C21 C22 H22A 119.8 . . ?
C17 C22 H22A 119.8 . . ?
N1 C23 Zr1 44.12(15) . . ?
N1 C23 H23A 109.5 . . ?
Zr1 C23 H23A 123.5 . . ?
N1 C23 H23B 109.5 . . ?
Zr1 C23 H23B 125.7 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
Zr1 C23 H23C 65.4 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C39 C35 C36 106.6(3) . . ?
C39 C35 P3 127.5(3) . . ?
C36 C35 P3 125.9(3) . . ?
C39 C35 Fe2 69.35(19) . . ?
C36 C35 Fe2 69.12(19) . . ?
P3 C35 Fe2 124.54(17) . . ?
C37 C36 C35 108.6(3) . . ?
C37 C36 Fe2 70.6(2) . . ?
C35 C36 Fe2 69.38(19) . . ?
C37 C36 H36A 125.7 . . ?
C35 C36 H36A 125.7 . . ?
Fe2 C36 H36A 125.9 . . ?
C36 C37 C38 108.2(3) . . ?
C36 C37 Fe2 68.90(19) . . ?
C38 C37 Fe2 69.35(19) . . ?
C36 C37 H37A 125.9 . . ?
C38 C37 H37A 125.9 . . ?
Fe2 C37 H37A 127.4 . . ?
C37 C38 C39 108.2(3) . . ?
C37 C38 Fe2 70.21(19) . . ?
C39 C38 Fe2 69.22(19) . . ?
C37 C38 H38A 125.9 . . ?
C39 C38 H38A 125.9 . . ?
Fe2 C38 H38A 126.2 . . ?
C38 C39 C35 108.4(3) . . ?
C38 C39 Fe2 69.85(19) . . ?
C35 C39 Fe2 69.44(19) . . ?
C38 C39 H39A 125.8 . . ?
C35 C39 H39A 125.8 . . ?
Fe2 C39 H39A 126.5 . . ?
C41 C40 C44 106.8(3) . . ?
C41 C40 P4 127.0(3) . . ?
C44 C40 P4 126.2(3) . . ?
C41 C40 Fe2 69.23(18) . . ?
C44 C40 Fe2 69.95(19) . . ?
P4 C40 Fe2 125.32(17) . . ?
C42 C41 C40 108.4(3) . . ?
C42 C41 Fe2 70.01(19) . . ?
C40 C41 Fe2 69.25(18) . . ?
C42 C41 H41A 125.8 . . ?
C40 C41 H41A 125.8 . . ?
Fe2 C41 H41A 126.5 . . ?
C43 C42 C41 108.2(3) . . ?
C43 C42 Fe2 70.5(2) . . ?
C41 C42 Fe2 68.81(19) . . ?
C43 C42 H42A 125.9 . . ?
C41 C42 H42A 125.9 . . ?
Fe2 C42 H42A 126.3 . . ?
C42 C43 C44 108.2(3) . . ?
C42 C43 Fe2 69.08(19) . . ?
C44 C43 Fe2 69.00(19) . . ?
C42 C43 H43A 125.9 . . ?
C44 C43 H43A 125.9 . . ?
Fe2 C43 H43A 127.6 . . ?
C43 C44 C40 108.4(3) . . ?
C43 C44 Fe2 70.28(19) . . ?
C40 C44 Fe2 68.61(19) . . ?
C43 C44 H44A 125.8 . . ?
C40 C44 H44A 125.8 . . ?
Fe2 C44 H44A 126.9 . . ?
C50 C45 C46 118.6(3) . . ?
C50 C45 P3 118.3(3) . . ?
C46 C45 P3 123.1(3) . . ?
C45 C46 C47 120.1(3) . . ?
C45 C46 H46A 119.9 . . ?
C47 C46 H46A 119.9 . . ?
C48 C47 C46 120.8(3) . . ?
C48 C47 H47A 119.6 . . ?
C46 C47 H47A 119.6 . . ?
C47 C48 C49 119.3(3) . . ?
C47 C48 H48A 120.4 . . ?
C49 C48 H48A 120.4 . . ?
C50 C49 C48 120.4(4) . . ?
C50 C49 H49A 119.8 . . ?
C48 C49 H49A 119.8 . . ?
C49 C50 C45 120.8(3) . . ?
C49 C50 H50A 119.6 . . ?
C45 C50 H50A 119.6 . . ?
C52 C51 C56 118.1(3) . . ?
C52 C51 P4 122.3(3) . . ?
C56 C51 P4 119.4(3) . . ?
C53 C52 C51 121.0(3) . . ?
C53 C52 H52A 119.5 . . ?
C51 C52 H52A 119.5 . . ?
C54 C53 C52 120.6(4) . . ?
C54 C53 H53A 119.7 . . ?
C52 C53 H53A 119.7 . . ?
C53 C54 C55 119.0(3) . . ?
C53 C54 H54A 120.5 . . ?
C55 C54 H54A 120.5 . . ?
C56 C55 C54 121.0(4) . . ?
C56 C55 H55A 119.5 . . ?
C54 C55 H55A 119.5 . . ?
C55 C56 C51 120.2(3) . . ?
C55 C56 H56A 119.9 . . ?
C51 C56 H56A 119.9 . . ?
N7 C57 H57A 109.5 . . ?
N7 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N7 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N7 C58 Zr3 43.29(15) . . ?
N7 C58 H58A 109.5 . . ?
Zr3 C58 H58A 123.2 . . ?
N7 C58 H58B 109.5 . . ?
Zr3 C58 H58B 125.8 . . ?
H58A C58 H58B 109.5 . . ?
N7 C58 H58C 109.5 . . ?
Zr3 C58 H58C 66.2 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N8 C59 H59A 109.5 . . ?
N8 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N8 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N8 C60 H60A 109.5 . . ?
N8 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N8 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N9 C61 H61A 109.5 . . ?
N9 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N9 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N9 C62 H62A 109.5 . . ?
N9 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N9 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N10 C63 H63A 109.5 . . ?
N10 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N10 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N10 C64 H64A 109.5 . . ?
N10 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N10 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N11 C65 H65A 109.5 . . ?
N11 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N11 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N11 C66 H66A 109.5 . . ?
N11 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N11 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N12 C67 H67A 109.5 . . ?
N12 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N12 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N12 C68 H68A 109.5 . . ?
N12 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N12 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C2 Fe1 C7 105.65(14) . . ?
C2 Fe1 C3 40.90(14) . . ?
C7 Fe1 C3 120.13(15) . . ?
C2 Fe1 C10 159.29(14) . . ?
C7 Fe1 C10 68.84(14) . . ?
C3 Fe1 C10 159.28(14) . . ?
C2 Fe1 C8 121.06(14) . . ?
C7 Fe1 C8 40.93(14) . . ?
C3 Fe1 C8 105.05(14) . . ?
C10 Fe1 C8 68.65(14) . . ?
C2 Fe1 C6 121.51(14) . . ?
C7 Fe1 C6 41.26(13) . . ?
C3 Fe1 C6 156.93(14) . . ?
C10 Fe1 C6 41.29(13) . . ?
C8 Fe1 C6 69.43(14) . . ?
C2 Fe1 C5 69.01(14) . . ?
C7 Fe1 C5 160.75(14) . . ?
C3 Fe1 C5 68.70(15) . . ?
C10 Fe1 C5 109.26(14) . . ?
C8 Fe1 C5 157.76(14) . . ?
C6 Fe1 C5 124.60(14) . . ?
C2 Fe1 C9 157.81(14) . . ?
C7 Fe1 C9 68.50(14) . . ?
C3 Fe1 C9 122.08(14) . . ?
C10 Fe1 C9 40.54(14) . . ?
C8 Fe1 C9 40.63(14) . . ?
C6 Fe1 C9 69.08(13) . . ?
C5 Fe1 C9 123.36(14) . . ?
C2 Fe1 C1 41.14(14) . . ?
C7 Fe1 C1 122.70(14) . . ?
C3 Fe1 C1 69.13(14) . . ?
C10 Fe1 C1 123.86(14) . . ?
C8 Fe1 C1 158.40(14) . . ?
C6 Fe1 C1 107.36(13) . . ?
C5 Fe1 C1 41.28(13) . . ?
C9 Fe1 C1 159.88(14) . . ?
C2 Fe1 C4 68.54(15) . . ?
C7 Fe1 C4 156.16(15) . . ?
C3 Fe1 C4 40.46(15) . . ?
C10 Fe1 C4 124.53(15) . . ?
C8 Fe1 C4 120.80(14) . . ?
C6 Fe1 C4 161.43(15) . . ?
C5 Fe1 C4 40.81(14) . . ?
C9 Fe1 C4 107.69(14) . . ?
C1 Fe1 C4 69.03(13) . . ?
C41 Fe2 C40 41.52(13) . . ?
C41 Fe2 C36 105.84(14) . . ?
C40 Fe2 C36 121.02(14) . . ?
C41 Fe2 C39 158.50(14) . . ?
C40 Fe2 C39 121.95(13) . . ?
C36 Fe2 C39 69.01(14) . . ?
C41 Fe2 C35 121.20(14) . . ?
C40 Fe2 C35 104.96(13) . . ?
C36 Fe2 C35 41.50(13) . . ?
C39 Fe2 C35 41.21(13) . . ?
C41 Fe2 C42 41.18(14) . . ?
C40 Fe2 C42 69.73(13) . . ?
C36 Fe2 C42 122.11(14) . . ?
C39 Fe2 C42 159.17(14) . . ?
C35 Fe2 C42 158.36(14) . . ?
C41 Fe2 C44 69.12(13) . . ?
C40 Fe2 C44 41.44(13) . . ?
C36 Fe2 C44 158.50(13) . . ?
C39 Fe2 C44 107.62(13) . . ?
C35 Fe2 C44 121.96(13) . . ?
C42 Fe2 C44 68.66(14) . . ?
C41 Fe2 C38 158.38(14) . . ?
C40 Fe2 C38 159.41(14) . . ?
C36 Fe2 C38 68.50(14) . . ?
C39 Fe2 C38 40.94(14) . . ?
C35 Fe2 C38 69.26(14) . . ?
C42 Fe2 C38 122.84(14) . . ?
C44 Fe2 C38 123.73(14) . . ?
C41 Fe2 C37 121.90(14) . . ?
C40 Fe2 C37 157.70(14) . . ?
C36 Fe2 C37 40.51(14) . . ?
C39 Fe2 C37 68.53(14) . . ?
C35 Fe2 C37 69.11(13) . . ?
C42 Fe2 C37 107.47(14) . . ?
C44 Fe2 C37 159.77(14) . . ?
C38 Fe2 C37 40.44(14) . . ?
C41 Fe2 C43 68.67(14) . . ?
C40 Fe2 C43 69.37(13) . . ?
C36 Fe2 C43 158.69(14) . . ?
C39 Fe2 C43 123.58(14) . . ?
C35 Fe2 C43 159.07(14) . . ?
C42 Fe2 C43 40.37(14) . . ?
C44 Fe2 C43 40.72(13) . . ?
C38 Fe2 C43 108.60(14) . . ?
C37 Fe2 C43 123.63(14) . . ?
C24 N1 C23 109.3(3) . . ?
C24 N1 Zr1 144.5(2) . . ?
C23 N1 Zr1 106.2(2) . . ?
C25 N2 C26 110.4(3) . . ?
C25 N2 Zr1 119.9(2) . . ?
C26 N2 Zr1 127.6(2) . . ?
C27 N3 C28 109.9(3) . . ?
C27 N3 Zr1 125.3(2) . . ?
C28 N3 Zr1 124.7(2) . . ?
C29 N4 C30 112.8(3) . . ?
C29 N4 Zr2 115.0(2) . . ?
C30 N4 Zr2 132.1(2) . . ?
C32 N5 C31 111.3(3) . . ?
C32 N5 Zr2 121.7(2) . . ?
C31 N5 Zr2 126.7(2) . . ?
C34 N6 C33 109.2(3) . . ?
C34 N6 Zr2 127.5(2) . . ?
C33 N6 Zr2 123.2(2) . . ?
C57 N7 C58 109.3(3) . . ?
C57 N7 Zr3 143.7(2) . . ?
C58 N7 Zr3 107.1(2) . . ?
C60 N8 C59 109.6(3) . . ?
C60 N8 Zr3 123.8(2) . . ?
C59 N8 Zr3 126.5(2) . . ?
C62 N9 C61 110.6(3) . . ?
C62 N9 Zr3 123.1(2) . . ?
C61 N9 Zr3 125.0(2) . . ?
C64 N10 C63 110.7(3) . . ?
C64 N10 Zr4 128.3(2) . . ?
C63 N10 Zr4 120.2(2) . . ?
C65 N11 C66 112.8(3) . . ?
C65 N11 Zr4 115.5(2) . . ?
C66 N11 Zr4 131.7(3) . . ?
C68 N12 C67 109.6(3) . . ?
C68 N12 Zr4 126.0(2) . . ?
C67 N12 Zr4 124.4(2) . . ?
C1 P1 C11 105.92(15) . . ?
C1 P1 Zr2 110.77(11) . . ?
C11 P1 Zr2 112.51(11) . . ?
C1 P1 Zr1 109.03(11) . . ?
C11 P1 Zr1 115.29(11) . . ?
Zr2 P1 Zr1 103.35(3) . . ?
C6 P2 C17 103.46(15) . . ?
C6 P2 Zr1 106.47(11) . . ?
C17 P2 Zr1 111.99(11) . . ?
C6 P2 Zr2 111.80(11) . . ?
C17 P2 Zr2 119.94(11) . . ?
Zr1 P2 Zr2 102.68(3) . . ?
C35 P3 C45 101.85(15) . . ?
C35 P3 Zr3 106.12(11) . . ?
C45 P3 Zr3 118.24(11) . . ?
C35 P3 Zr4 112.17(11) . . ?
C45 P3 Zr4 114.49(11) . . ?
Zr3 P3 Zr4 103.89(3) . . ?
C40 P4 C51 100.74(15) . . ?
C40 P4 Zr4 111.15(11) . . ?
C51 P4 Zr4 112.43(11) . . ?
C40 P4 Zr3 106.49(11) . . ?
C51 P4 Zr3 122.17(11) . . ?
Zr4 P4 Zr3 103.67(3) . . ?
N2 Zr1 N1 105.25(11) . . ?
N2 Zr1 N3 110.68(11) . . ?
N1 Zr1 N3 98.94(11) . . ?
N2 Zr1 P2 98.58(8) . . ?
N1 Zr1 P2 146.81(8) . . ?
N3 Zr1 P2 93.76(8) . . ?
N2 Zr1 P1 110.06(8) . . ?
N1 Zr1 P1 83.98(8) . . ?
N3 Zr1 P1 136.68(8) . . ?
P2 Zr1 P1 66.11(2) . . ?
N2 Zr1 C23 85.36(11) . . ?
N1 Zr1 C23 29.72(11) . . ?
N3 Zr1 C23 85.76(11) . . ?
P2 Zr1 C23 175.94(8) . . ?
P1 Zr1 C23 111.64(8) . . ?
N4 Zr2 N5 108.01(12) . . ?
N4 Zr2 N6 99.76(12) . . ?
N5 Zr2 N6 101.22(12) . . ?
N4 Zr2 P1 122.12(8) . . ?
N5 Zr2 P1 127.25(9) . . ?
N6 Zr2 P1 86.39(8) . . ?
N4 Zr2 P2 92.72(9) . . ?
N5 Zr2 P2 98.41(8) . . ?
N6 Zr2 P2 152.12(8) . . ?
P1 Zr2 P2 65.92(2) . . ?
N7 Zr3 N9 105.82(12) . . ?
N7 Zr3 N8 99.04(11) . . ?
N9 Zr3 N8 111.70(12) . . ?
N7 Zr3 P3 85.26(8) . . ?
N9 Zr3 P3 109.38(9) . . ?
N8 Zr3 P3 135.59(8) . . ?
N7 Zr3 C58 29.65(11) . . ?
N9 Zr3 C58 86.84(12) . . ?
N8 Zr3 C58 85.35(12) . . ?
P3 Zr3 C58 113.23(8) . . ?
N7 Zr3 P4 147.33(8) . . ?
N9 Zr3 P4 97.09(8) . . ?
N8 Zr3 P4 93.60(8) . . ?
P3 Zr3 P4 65.04(2) . . ?
C58 Zr3 P4 176.04(9) . . ?
N11 Zr4 N10 109.60(12) . . ?
N11 Zr4 N12 101.61(12) . . ?
N10 Zr4 N12 100.30(12) . . ?
N11 Zr4 P4 120.60(9) . . ?
N10 Zr4 P4 126.35(9) . . ?
N12 Zr4 P4 87.67(8) . . ?
N11 Zr4 P3 93.97(9) . . ?
N10 Zr4 P3 95.05(8) . . ?
N12 Zr4 P3 152.91(8) . . ?
P4 Zr4 P3 65.28(2) . . ?

_refine_diff_density_max         0.817
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.093

