# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1812143'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-09-28 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            'C37 H73 Fe N4 P3'
_chemical_formula_weight         722.75

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'
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      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

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

_cell_length_a                   8.8347(6)
_cell_length_b                   21.8280(15)
_cell_length_c                   20.7072(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3993.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9153
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      30.13

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.528
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6614
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            120568
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.966
_diffrn_reflns_theta_max         30.557
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6265
_reflns_number_gt                4894
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+3.2403P] 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         6265
_refine_ls_number_parameters     290
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.062
_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
Fe1 Fe 0.38974(3) 0.53444(2) 0.2500 0.01674(8) Uani 1 2 d S T P . .
N1 N 0.2132(2) 0.49255(9) 0.2500 0.0265(4) Uani 1 2 d S T P . .
N2 N 0.1029(3) 0.46654(12) 0.2500 0.0388(5) Uani 1 2 d S T P . .
N3 N 0.3174(2) 0.61322(9) 0.2500 0.0241(4) Uani 1 2 d S T P . .
N4 N 0.2727(3) 0.66113(10) 0.2500 0.0376(5) Uani 1 2 d S T P . .
P1 P 0.63650(6) 0.54538(2) 0.2500 0.01715(11) Uani 1 2 d S T P . .
P2 P 0.41853(4) 0.50756(2) 0.35268(2) 0.01849(9) Uani 1 1 d . . . . .
C1 C 0.72345(17) 0.50669(7) 0.32066(7) 0.0218(3) Uani 1 1 d . . . . .
H1A H 0.7392 0.4627 0.3109 0.026 Uiso 1 1 calc R U . . .
H1B H 0.8231 0.5253 0.3302 0.026 Uiso 1 1 calc R U . . .
C2 C 0.61838(17) 0.51346(8) 0.37947(7) 0.0236(3) Uani 1 1 d . . . . .
H2A H 0.6356 0.5536 0.4004 0.028 Uiso 1 1 calc R U . . .
H2B H 0.6407 0.4809 0.4114 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7340(3) 0.62279(10) 0.2500 0.0230(4) Uani 1 2 d S T P . .
C4 C 0.9064(3) 0.61811(13) 0.2500 0.0348(6) Uani 1 2 d S T P . .
H4A H 0.953(4) 0.6572(15) 0.2500 0.042 Uiso 1 2 d S U P . .
H4B H 0.941(3) 0.5966(10) 0.2862(10) 0.042 Uiso 1 1 d . U . . .
C5 C 0.6854(2) 0.65825(8) 0.31012(11) 0.0412(5) Uani 1 1 d . . . . .
H5A H 0.7227 0.6372 0.3488 0.062 Uiso 1 1 calc R U . . .
H5B H 0.5747 0.6606 0.3117 0.062 Uiso 1 1 calc R U . . .
H5C H 0.7276 0.6997 0.3085 0.062 Uiso 1 1 calc R U . . .
C6 C 0.36742(19) 0.42683(7) 0.37402(7) 0.0243(3) Uani 1 1 d . . . . .
H6 H 0.2664 0.4185 0.3541 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4792(3) 0.38197(8) 0.34318(10) 0.0396(5) Uani 1 1 d . . . . .
H7A H 0.4903 0.3918 0.2968 0.048 Uiso 1 1 calc R U . . .
H7B H 0.5795 0.3867 0.3639 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4261(3) 0.31568(9) 0.35041(11) 0.0453(5) Uani 1 1 d . . . . .
H8A H 0.3284 0.3103 0.3277 0.054 Uiso 1 1 calc R U . . .
H8B H 0.5010 0.2879 0.3302 0.054 Uiso 1 1 calc R U . . .
C9 C 0.4075(3) 0.29908(9) 0.42092(11) 0.0448(5) Uani 1 1 d . . . . .
H9A H 0.5078 0.2991 0.4422 0.054 Uiso 1 1 calc R U . . .
H9B H 0.3647 0.2573 0.4244 0.054 Uiso 1 1 calc R U . . .
C10 C 0.3036(2) 0.34425(9) 0.45510(10) 0.0426(5) Uani 1 1 d . . . . .
H10A H 0.3017 0.3346 0.5018 0.051 Uiso 1 1 calc R U . . .
H10B H 0.1994 0.3394 0.4382 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3535(2) 0.41096(8) 0.44605(8) 0.0310(4) Uani 1 1 d . . . . .
H11A H 0.4524 0.4174 0.4675 0.037 Uiso 1 1 calc R U . . .
H11B H 0.2787 0.4386 0.4666 0.037 Uiso 1 1 calc R U . . .
C12 C 0.31192(18) 0.55115(8) 0.41568(7) 0.0240(3) Uani 1 1 d . . . . .
H12 H 0.3379 0.5336 0.4589 0.029 Uiso 1 1 calc R U . . .
C13 C 0.14117(19) 0.54235(9) 0.40429(9) 0.0309(4) Uani 1 1 d . . . . .
H13A H 0.1157 0.5559 0.3600 0.037 Uiso 1 1 calc R U . . .
H13B H 0.1163 0.4983 0.4078 0.037 Uiso 1 1 calc R U . . .
C14 C 0.0452(2) 0.57832(11) 0.45267(10) 0.0439(5) Uani 1 1 d . . . . .
H14A H -0.0633 0.5731 0.4422 0.053 Uiso 1 1 calc R U . . .
H14B H 0.0625 0.5620 0.4967 0.053 Uiso 1 1 calc R U . . .
C15 C 0.0853(2) 0.64607(11) 0.45106(12) 0.0494(6) Uani 1 1 d . . . . .
H15A H 0.0248 0.6683 0.4838 0.059 Uiso 1 1 calc R U . . .
H15B H 0.0606 0.6632 0.4081 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2535(2) 0.65488(10) 0.46486(10) 0.0401(4) Uani 1 1 d . . . . .
H16A H 0.2765 0.6404 0.5091 0.048 Uiso 1 1 calc R U . . .
H16B H 0.2787 0.6990 0.4626 0.048 Uiso 1 1 calc R U . . .
C17 C 0.3507(2) 0.61958(8) 0.41630(8) 0.0290(3) Uani 1 1 d . . . . .
H17A H 0.4589 0.6248 0.4275 0.035 Uiso 1 1 calc R U . . .
H17B H 0.3348 0.6368 0.3726 0.035 Uiso 1 1 calc R U . . .
C18 C 0.883(3) 0.3199(12) 0.1270(8) 0.083(5) Uani 0.296(5) 1 d D U P A -1
H18A H 0.7833 0.3021 0.1185 0.124 Uiso 0.296(5) 1 calc R U P A -1
H18B H 0.9492 0.3130 0.0897 0.124 Uiso 0.296(5) 1 calc R U P A -1
H18C H 0.8727 0.3641 0.1344 0.124 Uiso 0.296(5) 1 calc R U P A -1
C19 C 0.9477(17) 0.2918(7) 0.1828(6) 0.072(3) Uani 0.296(5) 1 d D U P A -1
H19A H 1.0590 0.2970 0.1831 0.086 Uiso 0.296(5) 1 calc R U P A -1
H19B H 0.9241 0.2474 0.1837 0.086 Uiso 0.296(5) 1 calc R U P A -1
C20 C 0.8686(12) 0.3277(5) 0.2468(11) 0.064(2) Uani 0.296(5) 1 d D U P A -1
H20A H 0.8781 0.3728 0.2435 0.076 Uiso 0.296(5) 1 calc R U P A -1
H20B H 0.7608 0.3165 0.2523 0.076 Uiso 0.296(5) 1 calc R U P A -1
C21 C 0.9596(16) 0.3036(7) 0.2964(6) 0.061(2) Uani 0.296(5) 1 d D U P A -1
H21A H 0.9858 0.2608 0.2852 0.074 Uiso 0.296(5) 1 calc R U P A -1
H21B H 1.0551 0.3273 0.2980 0.074 Uiso 0.296(5) 1 calc R U P A -1
C22 C 0.894(3) 0.3040(9) 0.3583(7) 0.070(4) Uani 0.296(5) 1 d D U P A -1
H22A H 0.8948 0.3459 0.3753 0.105 Uiso 0.296(5) 1 calc R U P A -1
H22B H 0.9532 0.2774 0.3870 0.105 Uiso 0.296(5) 1 calc R U P A -1
H22C H 0.7901 0.2890 0.3557 0.105 Uiso 0.296(5) 1 calc R U P A -1
C18' C 0.910(3) 0.3400(16) 0.1573(10) 0.069(4) Uani 0.204(5) 1 d D U P A -2
H18D H 1.0195 0.3329 0.1563 0.103 Uiso 0.204(5) 1 calc R U P A -2
H18E H 0.8879 0.3809 0.1401 0.103 Uiso 0.204(5) 1 calc R U P A -2
H18F H 0.8589 0.3090 0.1309 0.103 Uiso 0.204(5) 1 calc R U P A -2
C19' C 0.856(2) 0.3360(10) 0.2238(8) 0.073(3) Uani 0.204(5) 1 d D U P A -2
H19C H 0.7672 0.3083 0.2259 0.088 Uiso 0.204(5) 1 calc R U P A -2
H19D H 0.8240 0.3770 0.2390 0.088 Uiso 0.204(5) 1 calc R U P A -2
C20' C 0.9901(18) 0.3100(8) 0.2698(7) 0.070(3) Uani 0.204(5) 1 d D U P A -2
H20C H 0.9939 0.2647 0.2707 0.084 Uiso 0.204(5) 1 calc R U P A -2
H20D H 1.0906 0.3268 0.2584 0.084 Uiso 0.204(5) 1 calc R U P A -2
C21' C 0.929(3) 0.3362(11) 0.3295(8) 0.063(3) Uani 0.204(5) 1 d D U P A -2
H21C H 0.8287 0.3555 0.3232 0.075 Uiso 0.204(5) 1 calc R U P A -2
H21D H 0.9994 0.3656 0.3500 0.075 Uiso 0.204(5) 1 calc R U P A -2
C22' C 0.920(2) 0.2780(6) 0.3647(8) 0.055(3) Uani 0.204(5) 1 d D U P A -2
H22D H 0.8133 0.2655 0.3682 0.083 Uiso 0.204(5) 1 calc R U P A -2
H22E H 0.9621 0.2832 0.4081 0.083 Uiso 0.204(5) 1 calc R U P A -2
H22F H 0.9768 0.2465 0.3414 0.083 Uiso 0.204(5) 1 calc R U P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.808(2) . ?
Fe1 N3 1.834(2) . ?
Fe1 P1 2.1932(6) . ?
Fe1 P2 2.2203(4) 6_556 ?
Fe1 P2 2.2203(4) . ?
N1 N2 1.128(3) . ?
N3 N4 1.118(3) . ?
P1 C1 1.8559(15) 6_556 ?
P1 C1 1.8559(15) . ?
P1 C3 1.897(2) . ?
P2 C2 1.8552(16) . ?
P2 C12 1.8694(16) . ?
P2 C6 1.8721(16) . ?
C1 C2 1.538(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.526(3) . ?
C3 C5 1.528(2) . ?
C3 C5 1.528(2) 6_556 ?
C4 H4A 0.95(3) . ?
C4 H4B 0.93(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.530(3) . ?
C6 C11 1.536(2) . ?
C6 H6 1.0000 . ?
C7 C8 1.528(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.514(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.522(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.533(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.532(2) . ?
C12 C13 1.539(2) . ?
C12 H12 1.0000 . ?
C13 C14 1.529(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.521(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.526(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.531(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.428(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.691(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.407(18) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.404(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18' C19' 1.46(2) . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' C20' 1.623(17) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' C21' 1.47(2) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21' C22' 1.47(2) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N3 100.00(9) . . ?
N1 Fe1 P1 155.87(7) . . ?
N3 Fe1 P1 104.13(6) . . ?
N1 Fe1 P2 88.00(2) . 6_556 ?
N3 Fe1 P2 106.717(12) . 6_556 ?
P1 Fe1 P2 85.117(13) . 6_556 ?
N1 Fe1 P2 88.00(2) . . ?
N3 Fe1 P2 106.718(12) . . ?
P1 Fe1 P2 85.117(13) . . ?
P2 Fe1 P2 146.52(2) 6_556 . ?
N2 N1 Fe1 179.8(2) . . ?
N4 N3 Fe1 179.7(2) . . ?
C1 P1 C1 104.08(10) 6_556 . ?
C1 P1 C3 102.55(7) 6_556 . ?
C1 P1 C3 102.55(7) . . ?
C1 P1 Fe1 111.22(5) 6_556 . ?
C1 P1 Fe1 111.21(5) . . ?
C3 P1 Fe1 123.28(7) . . ?
C2 P2 C12 103.62(7) . . ?
C2 P2 C6 102.96(7) . . ?
C12 P2 C6 101.12(7) . . ?
C2 P2 Fe1 112.15(5) . . ?
C12 P2 Fe1 118.43(5) . . ?
C6 P2 Fe1 116.57(5) . . ?
C2 C1 P1 109.31(10) . . ?
C2 C1 H1A 109.8 . . ?
P1 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
P1 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 P2 109.32(10) . . ?
C1 C2 H2A 109.8 . . ?
P2 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
P2 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C5 108.33(14) . . ?
C4 C3 C5 108.33(14) . 6_556 ?
C5 C3 C5 109.2(2) . 6_556 ?
C4 C3 P1 113.19(17) . . ?
C5 C3 P1 108.88(12) . . ?
C5 C3 P1 108.88(12) 6_556 . ?
C3 C4 H4A 112(2) . . ?
C3 C4 H4B 110.9(14) . . ?
H4A C4 H4B 108.3(17) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 108.22(14) . . ?
C7 C6 P2 110.38(11) . . ?
C11 C6 P2 117.44(12) . . ?
C7 C6 H6 106.8 . . ?
C11 C6 H6 106.8 . . ?
P2 C6 H6 106.8 . . ?
C8 C7 C6 111.55(17) . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C7 110.76(17) . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 C10 111.06(17) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 112.65(16) . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C6 110.84(15) . . ?
C10 C11 H11A 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C17 C12 C13 110.01(14) . . ?
C17 C12 P2 112.90(11) . . ?
C13 C12 P2 108.87(11) . . ?
C17 C12 H12 108.3 . . ?
C13 C12 H12 108.3 . . ?
P2 C12 H12 108.3 . . ?
C14 C13 C12 112.27(15) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 110.84(17) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 110.20(18) . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C17 111.10(16) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C12 111.76(15) . . ?
C16 C17 H17A 109.3 . . ?
C12 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C12 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C18 C19 C20 105.6(14) . . ?
C18 C19 H19A 110.6 . . ?
C20 C19 H19A 110.6 . . ?
C18 C19 H19B 110.6 . . ?
C20 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
C21 C20 C19 99.4(8) . . ?
C21 C20 H20A 111.9 . . ?
C19 C20 H20A 111.9 . . ?
C21 C20 H20B 111.9 . . ?
C19 C20 H20B 111.9 . . ?
H20A C20 H20B 109.6 . . ?
C22 C21 C20 115.5(13) . . ?
C22 C21 H21A 108.4 . . ?
C20 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19' C18' H18D 109.5 . . ?
C19' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C19' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C18' C19' C20' 109.5(14) . . ?
C18' C19' H19C 109.8 . . ?
C20' C19' H19C 109.8 . . ?
C18' C19' H19D 109.8 . . ?
C20' C19' H19D 109.8 . . ?
H19C C19' H19D 108.2 . . ?
C21' C20' C19' 95.1(12) . . ?
C21' C20' H20C 112.7 . . ?
C19' C20' H20C 112.7 . . ?
C21' C20' H20D 112.7 . . ?
C19' C20' H20D 112.7 . . ?
H20C C20' H20D 110.2 . . ?
C20' C21' C22' 95.9(15) . . ?
C20' C21' H21C 112.6 . . ?
C22' C21' H21C 112.6 . . ?
C20' C21' H21D 112.6 . . ?
C22' C21' H21D 112.6 . . ?
H21C C21' H21D 110.1 . . ?
C21' C22' H22D 109.5 . . ?
C21' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?

_refine_diff_density_max         0.543
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.065


####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1812144'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-09-28 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 H59 Fe N2 P3'
_chemical_formula_weight         644.59

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'
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                   9.9709(6)
_cell_length_b                   18.7613(10)
_cell_length_c                   19.3003(11)
_cell_angle_alpha                104.771(3)
_cell_angle_beta                 90.189(3)
_cell_angle_gamma                99.733(4)
_cell_volume                     3436.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3248
_cell_measurement_theta_min      3.54
_cell_measurement_theta_max      21.82

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.604
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6710
_exptl_absorpt_correction_T_max  0.7352
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56144
_diffrn_reflns_av_unetI/netI     0.1511
_diffrn_reflns_av_R_equivalents  0.1242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         5.149
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             11936
_reflns_number_gt                6612
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+19.0240P] 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         11936
_refine_ls_number_parameters     834
_refine_ls_number_restraints     447
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.2077
_refine_ls_wR_factor_gt          0.1806
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.069
_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
Fe1 Fe 0.89180(10) 0.23889(6) 0.61466(5) 0.0238(3) Uani 1 1 d . . . . .
H1C H 0.919(6) 0.324(4) 0.641(3) 0.029 Uiso 1 1 d . U . . .
H1D H 1.067(6) 0.254(4) 0.623(3) 0.029 Uiso 1 1 d . U . . .
P1 P 0.68698(19) 0.26179(11) 0.62018(10) 0.0246(4) Uani 1 1 d . . . . .
P2 P 0.90625(19) 0.27035(11) 0.51394(9) 0.0251(5) Uani 1 1 d . . . . .
N1 N 0.8894(7) 0.1386(4) 0.5878(3) 0.0373(16) Uani 1 1 d . . . . .
N2 N 0.8958(8) 0.0795(5) 0.5742(4) 0.063(2) Uani 1 1 d . . . . .
C1 C 0.6697(8) 0.3255(4) 0.5617(4) 0.0355(19) Uani 1 1 d . . . . .
H1A H 0.5724 0.3212 0.5477 0.043 Uiso 1 1 calc R U . . .
H1B H 0.7044 0.3780 0.5883 0.043 Uiso 1 1 calc R U . . .
C2 C 0.7495(8) 0.3047(5) 0.4951(4) 0.040(2) Uani 1 1 d . . . . .
H2A H 0.7748 0.3491 0.4760 0.048 Uiso 1 1 calc R U . . .
H2B H 0.6912 0.2653 0.4580 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6678(8) 0.3188(4) 0.7109(4) 0.0321(18) Uani 1 1 d . . . . .
H3A H 0.7119 0.3714 0.7161 0.038 Uiso 1 1 calc R U . . .
H3B H 0.5701 0.3178 0.7205 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7359(7) 0.2857(4) 0.7637(4) 0.0294(18) Uani 1 1 d . . . . .
H4A H 0.6744 0.2406 0.7700 0.035 Uiso 1 1 calc R U . . .
H4B H 0.7519 0.3227 0.8110 0.035 Uiso 1 1 calc R U . . .
C5 C 0.5282(7) 0.1939(4) 0.6014(4) 0.0280(17) Uani 1 1 d . . . . .
C6 C 0.4039(7) 0.2176(5) 0.6078(4) 0.0330(19) Uani 1 1 d . . . . .
H6 H 0.3992 0.2695 0.6224 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2816(8) 0.1621(5) 0.5918(4) 0.036(2) Uani 1 1 d . . . . .
H7 H 0.1953 0.1774 0.5941 0.043 Uiso 1 1 calc R U . . .
C8 C 0.2887(8) 0.0879(5) 0.5733(4) 0.042(2) Uani 1 1 d . . . . .
H8 H 0.2076 0.0515 0.5635 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4128(9) 0.0660(5) 0.5690(4) 0.045(2) Uani 1 1 d . . . . .
H9 H 0.4171 0.0141 0.5559 0.054 Uiso 1 1 calc R U . . .
C10 C 0.5316(8) 0.1174(4) 0.5833(4) 0.0361(19) Uani 1 1 d . . . . .
H10 H 0.6167 0.1007 0.5808 0.043 Uiso 1 1 calc R U . . .
C11 C 0.9222(7) 0.1992(4) 0.4280(4) 0.0277(17) Uani 1 1 d . . . . .
H11 H 1.0067 0.1789 0.4341 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8046(9) 0.1332(5) 0.4149(4) 0.049(2) Uani 1 1 d . . . . .
H12A H 0.7995 0.1117 0.4568 0.059 Uiso 1 1 calc R U . . .
H12B H 0.7180 0.1511 0.4100 0.059 Uiso 1 1 calc R U . . .
C13 C 0.8212(10) 0.0728(5) 0.3479(4) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.9035 0.0517 0.3544 0.059 Uiso 1 1 calc R U . . .
H13B H 0.7414 0.0318 0.3403 0.059 Uiso 1 1 calc R U . . .
C14 C 0.8341(9) 0.1037(5) 0.2831(4) 0.050(2) Uani 1 1 d . . . . .
H14A H 0.8501 0.0638 0.2408 0.060 Uiso 1 1 calc R U . . .
H14B H 0.7478 0.1197 0.2735 0.060 Uiso 1 1 calc R U . . .
C15 C 0.9490(10) 0.1691(5) 0.2936(4) 0.050(2) Uani 1 1 d . . . . .
H15A H 0.9476 0.1913 0.2523 0.060 Uiso 1 1 calc R U . . .
H15B H 1.0367 0.1512 0.2948 0.060 Uiso 1 1 calc R U . . .
C16 C 0.9395(9) 0.2295(4) 0.3632(4) 0.038(2) Uani 1 1 d . . . . .
H16A H 1.0232 0.2679 0.3708 0.046 Uiso 1 1 calc R U . . .
H16B H 0.8614 0.2543 0.3578 0.046 Uiso 1 1 calc R U . . .
C17 C 1.0437(7) 0.3492(4) 0.5085(4) 0.0303(18) Uani 1 1 d . . . . .
H17 H 1.0309 0.3601 0.4610 0.036 Uiso 1 1 calc R U . . .
C18 C 1.1855(8) 0.3280(5) 0.5115(4) 0.041(2) Uani 1 1 d . . . . .
H18A H 1.1905 0.2830 0.4721 0.049 Uiso 1 1 calc R U . . .
H18B H 1.2002 0.3156 0.5575 0.049 Uiso 1 1 calc R U . . .
C19 C 1.2991(9) 0.3932(5) 0.5045(5) 0.049(2) Uani 1 1 d . . . . .
H19A H 1.3893 0.3794 0.5099 0.059 Uiso 1 1 calc R U . . .
H19B H 1.2908 0.4016 0.4562 0.059 Uiso 1 1 calc R U . . .
C20 C 1.2892(10) 0.4654(5) 0.5614(4) 0.055(3) Uani 1 1 d . . . . .
H20A H 1.3106 0.4594 0.6095 0.066 Uiso 1 1 calc R U . . .
H20B H 1.3571 0.5070 0.5529 0.066 Uiso 1 1 calc R U . . .
C21 C 1.1508(10) 0.4844(5) 0.5595(5) 0.053(2) Uani 1 1 d . . . . .
H21A H 1.1346 0.4964 0.5134 0.064 Uiso 1 1 calc R U . . .
H21B H 1.1464 0.5296 0.5987 0.064 Uiso 1 1 calc R U . . .
C22 C 1.0386(9) 0.4215(4) 0.5673(4) 0.045(2) Uani 1 1 d . . . . .
H22A H 0.9489 0.4366 0.5640 0.054 Uiso 1 1 calc R U . . .
H22B H 1.0495 0.4121 0.6151 0.054 Uiso 1 1 calc R U . . .
C23 C 1.0317(7) 0.3386(4) 0.7816(3) 0.0227(16) Uani 1 1 d . . . . .
H23 H 1.0350 0.3349 0.8323 0.027 Uiso 1 1 calc R U . . .
C24 C 0.9997(8) 0.4147(4) 0.7830(4) 0.0355(19) Uani 1 1 d . . . . .
H24A H 0.9121 0.4198 0.8061 0.043 Uiso 1 1 calc R U . . .
H24B H 0.9878 0.4179 0.7330 0.043 Uiso 1 1 calc R U . . .
C25 C 1.1087(8) 0.4799(4) 0.8225(4) 0.038(2) Uani 1 1 d . . . . .
H25A H 1.1114 0.4817 0.8742 0.045 Uiso 1 1 calc R U . . .
H25B H 1.0847 0.5274 0.8174 0.045 Uiso 1 1 calc R U . . .
C26 C 1.2491(8) 0.4721(4) 0.7933(5) 0.045(2) Uani 1 1 d . . . . .
H26A H 1.2501 0.4775 0.7435 0.054 Uiso 1 1 calc R U . . .
H26B H 1.3184 0.5127 0.8228 0.054 Uiso 1 1 calc R U . . .
C27 C 1.2855(7) 0.3965(4) 0.7939(4) 0.037(2) Uani 1 1 d . . . . .
H27A H 1.3742 0.3918 0.7719 0.044 Uiso 1 1 calc R U . . .
H27B H 1.2945 0.3933 0.8441 0.044 Uiso 1 1 calc R U . . .
C28 C 1.1760(7) 0.3329(4) 0.7526(4) 0.0346(19) Uani 1 1 d . . . . .
H28A H 1.1998 0.2846 0.7555 0.042 Uiso 1 1 calc R U . . .
H28B H 1.1742 0.3335 0.7014 0.042 Uiso 1 1 calc R U . . .
P3 P 0.90128(19) 0.25974(11) 0.73061(10) 0.0246(5) Uani 1 1 d D . . . .
C29 C 0.9058(18) 0.1817(6) 0.7731(6) 0.039(2) Uani 0.772(8) 1 d D U P A 1
H29 H 0.8283 0.1415 0.7494 0.046 Uiso 0.772(8) 1 calc R U P A 1
C30 C 1.0303(11) 0.1477(6) 0.7583(6) 0.042(2) Uani 0.772(8) 1 d D U P A 1
H30A H 1.1102 0.1843 0.7831 0.050 Uiso 0.772(8) 1 calc R U P A 1
H30B H 1.0443 0.1363 0.7061 0.050 Uiso 0.772(8) 1 calc R U P A 1
C31 C 1.0209(13) 0.0754(6) 0.7834(6) 0.047(2) Uani 0.772(8) 1 d D U P A 1
H31A H 0.9466 0.0369 0.7553 0.057 Uiso 0.772(8) 1 calc R U P A 1
H31B H 1.1073 0.0559 0.7746 0.057 Uiso 0.772(8) 1 calc R U P A 1
C32 C 0.9933(13) 0.0901(7) 0.8633(6) 0.050(2) Uani 0.772(8) 1 d D U P A 1
H32A H 1.0738 0.1228 0.8917 0.060 Uiso 0.772(8) 1 calc R U P A 1
H32B H 0.9788 0.0421 0.8771 0.060 Uiso 0.772(8) 1 calc R U P A 1
C33 C 0.8676(12) 0.1275(7) 0.8807(6) 0.048(2) Uani 0.772(8) 1 d D U P A 1
H33A H 0.7854 0.0921 0.8570 0.057 Uiso 0.772(8) 1 calc R U P A 1
H33B H 0.8565 0.1397 0.9331 0.057 Uiso 0.772(8) 1 calc R U P A 1
C34 C 0.880(2) 0.1992(7) 0.8554(6) 0.041(2) Uani 0.772(8) 1 d D U P A 1
H34A H 0.9571 0.2367 0.8824 0.049 Uiso 0.772(8) 1 calc R U P A 1
H34B H 0.7959 0.2205 0.8647 0.049 Uiso 0.772(8) 1 calc R U P A 1
C29' C 0.931(6) 0.1896(15) 0.7793(14) 0.041(3) Uani 0.228(8) 1 d D U P A 2
H29' H 1.0326 0.1975 0.7826 0.049 Uiso 0.228(8) 1 calc R U P A 2
C30' C 0.898(4) 0.1103(14) 0.7414(14) 0.044(3) Uani 0.228(8) 1 d D U P A 2
H30C H 0.9454 0.1025 0.6958 0.053 Uiso 0.228(8) 1 calc R U P A 2
H30D H 0.7987 0.0977 0.7289 0.053 Uiso 0.228(8) 1 calc R U P A 2
C31' C 0.934(4) 0.0552(15) 0.7819(14) 0.048(3) Uani 0.228(8) 1 d D U P A 2
H31C H 0.8913 0.0037 0.7559 0.057 Uiso 0.228(8) 1 calc R U P A 2
H31D H 1.0343 0.0575 0.7827 0.057 Uiso 0.228(8) 1 calc R U P A 2
C32' C 0.888(4) 0.0718(16) 0.8590(15) 0.048(3) Uani 0.228(8) 1 d D U P A 2
H32C H 0.9211 0.0378 0.8843 0.057 Uiso 0.228(8) 1 calc R U P A 2
H32D H 0.7873 0.0629 0.8587 0.057 Uiso 0.228(8) 1 calc R U P A 2
C33' C 0.945(4) 0.1542(16) 0.8990(14) 0.046(3) Uani 0.228(8) 1 d D U P A 2
H33C H 0.9133 0.1648 0.9485 0.055 Uiso 0.228(8) 1 calc R U P A 2
H33D H 1.0458 0.1621 0.9018 0.055 Uiso 0.228(8) 1 calc R U P A 2
C34' C 0.898(8) 0.208(2) 0.8601(16) 0.042(3) Uani 0.228(8) 1 d D U P A 2
H34C H 0.9424 0.2593 0.8840 0.051 Uiso 0.228(8) 1 calc R U P A 2
H34D H 0.7983 0.2048 0.8641 0.051 Uiso 0.228(8) 1 calc R U P A 2
Fe2 Fe 0.45068(10) 0.24442(6) 0.11966(5) 0.0261(3) Uani 1 1 d . . . . .
H2C H 0.303(6) 0.259(4) 0.126(3) 0.031 Uiso 1 1 d . U . . .
H2D H 0.489(6) 0.324(4) 0.144(3) 0.031 Uiso 1 1 d . U . . .
N3 N 0.3787(7) 0.1454(4) 0.0905(4) 0.0428(18) Uani 1 1 d . . . . .
N4 N 0.3288(9) 0.0856(5) 0.0728(5) 0.075(3) Uani 1 1 d . . . . .
P4 P 0.67030(18) 0.26548(11) 0.12676(10) 0.0246(4) Uani 1 1 d . . . . .
P5 P 0.4609(2) 0.27408(12) 0.01790(10) 0.0300(5) Uani 1 1 d . . . . .
C35 C 0.7288(8) 0.3306(5) 0.0709(4) 0.038(2) Uani 1 1 d . . . . .
H35A H 0.7266 0.3826 0.0985 0.046 Uiso 1 1 calc R U . . .
H35B H 0.8241 0.3271 0.0581 0.046 Uiso 1 1 calc R U . . .
C36 C 0.6401(7) 0.3120(5) 0.0039(4) 0.040(2) Uani 1 1 d . . . . .
H36A H 0.6764 0.2746 -0.0338 0.048 Uiso 1 1 calc R U . . .
H36B H 0.6426 0.3577 -0.0131 0.048 Uiso 1 1 calc R U . . .
C37 C 0.7261(7) 0.3213(4) 0.2184(4) 0.0317(18) Uani 1 1 d . . . . .
H37A H 0.8217 0.3177 0.2288 0.038 Uiso 1 1 calc R U . . .
H37B H 0.7210 0.3745 0.2233 0.038 Uiso 1 1 calc R U . . .
C38 C 0.6325(7) 0.2910(5) 0.2718(4) 0.0349(19) Uani 1 1 d . . . . .
H38A H 0.6393 0.3295 0.3182 0.042 Uiso 1 1 calc R U . . .
H38B H 0.6625 0.2462 0.2805 0.042 Uiso 1 1 calc R U . . .
C39 C 0.7857(7) 0.1978(4) 0.1068(4) 0.0308(18) Uani 1 1 d . . . . .
C40 C 0.9241(7) 0.2214(4) 0.1105(4) 0.0324(19) Uani 1 1 d . U . . .
H40 H 0.9610 0.2734 0.1247 0.039 Uiso 1 1 calc R U . . .
C41 C 1.0129(8) 0.1675(5) 0.0929(4) 0.040(2) Uani 1 1 d . U . . .
H41 H 1.1088 0.1838 0.0956 0.048 Uiso 1 1 calc R U . . .
C42 C 0.9594(9) 0.0924(5) 0.0720(4) 0.041(2) Uani 1 1 d . . . . .
H42 H 1.0173 0.0561 0.0604 0.049 Uiso 1 1 calc R U . . .
C43 C 0.8201(9) 0.0709(5) 0.0683(4) 0.044(2) Uani 1 1 d . . . . .
H43 H 0.7821 0.0191 0.0533 0.053 Uiso 1 1 calc R U . . .
C44 C 0.7343(8) 0.1221(4) 0.0856(4) 0.037(2) Uani 1 1 d . . . . .
H44 H 0.6386 0.1052 0.0830 0.045 Uiso 1 1 calc R U . . .
C45 C 0.3680(8) 0.3485(5) 0.0079(4) 0.037(2) Uani 1 1 d . . . . .
H45 H 0.3917 0.3598 -0.0390 0.044 Uiso 1 1 calc R U . . .
C46 C 0.4072(10) 0.4211(5) 0.0666(5) 0.054(3) Uani 1 1 d . . . . .
H46A H 0.5062 0.4394 0.0662 0.065 Uiso 1 1 calc R U . . .
H46B H 0.3881 0.4110 0.1138 0.065 Uiso 1 1 calc R U . . .
C47 C 0.3298(13) 0.4819(6) 0.0572(5) 0.073(3) Uani 1 1 d . . . . .
H47A H 0.3567 0.5272 0.0973 0.087 Uiso 1 1 calc R U . . .
H47B H 0.3554 0.4954 0.0121 0.087 Uiso 1 1 calc R U . . .
C48 C 0.1783(12) 0.4571(6) 0.0551(5) 0.072(3) Uani 1 1 d . . . . .
H48A H 0.1317 0.4966 0.0460 0.086 Uiso 1 1 calc R U . . .
H48B H 0.1508 0.4485 0.1020 0.086 Uiso 1 1 calc R U . . .
C49 C 0.1359(10) 0.3844(6) -0.0044(5) 0.061(3) Uani 1 1 d . . . . .
H49A H 0.1557 0.3945 -0.0516 0.074 Uiso 1 1 calc R U . . .
H49B H 0.0365 0.3671 -0.0039 0.074 Uiso 1 1 calc R U . . .
C50 C 0.2117(8) 0.3219(5) 0.0052(5) 0.052(2) Uani 1 1 d . . . . .
H50A H 0.1853 0.2769 -0.0352 0.063 Uiso 1 1 calc R U . . .
H50B H 0.1854 0.3083 0.0502 0.063 Uiso 1 1 calc R U . . .
C51 C 0.4131(8) 0.2005(5) -0.0684(4) 0.037(2) Uani 1 1 d . . . . .
H51 H 0.3151 0.1785 -0.0663 0.045 Uiso 1 1 calc R U . . .
C52 C 0.4248(9) 0.2285(5) -0.1339(4) 0.042(2) Uani 1 1 d . . . . .
H52A H 0.5189 0.2554 -0.1349 0.050 Uiso 1 1 calc R U . . .
H52B H 0.3626 0.2649 -0.1313 0.050 Uiso 1 1 calc R U . . .
C53 C 0.3913(11) 0.1668(6) -0.2036(5) 0.066(3) Uani 1 1 d . . . . .
H53A H 0.2923 0.1469 -0.2074 0.080 Uiso 1 1 calc R U . . .
H53B H 0.4132 0.1887 -0.2447 0.080 Uiso 1 1 calc R U . . .
C54 C 0.4685(11) 0.1029(6) -0.2086(4) 0.062(3) Uani 1 1 d . . . . .
H54A H 0.5666 0.1206 -0.2131 0.074 Uiso 1 1 calc R U . . .
H54B H 0.4351 0.0622 -0.2519 0.074 Uiso 1 1 calc R U . . .
C55 C 0.4494(11) 0.0729(5) -0.1416(4) 0.060(3) Uani 1 1 d . . . . .
H55A H 0.5049 0.0333 -0.1441 0.071 Uiso 1 1 calc R U . . .
H55B H 0.3526 0.0506 -0.1395 0.071 Uiso 1 1 calc R U . . .
C56 C 0.4936(10) 0.1376(5) -0.0737(4) 0.049(2) Uani 1 1 d . . . . .
H56A H 0.4799 0.1181 -0.0307 0.059 Uiso 1 1 calc R U . . .
H56B H 0.5918 0.1574 -0.0749 0.059 Uiso 1 1 calc R U . . .
P6 P 0.45268(19) 0.26594(11) 0.23596(9) 0.0249(5) Uani 1 1 d . . . . .
C57 C 0.3808(8) 0.1928(4) 0.2823(4) 0.0317(15) Uani 0.607(15) 1 d D U P B 1
H57 H 0.2803 0.1920 0.2816 0.038 Uiso 0.607(15) 1 calc R U P B 1
C58 C 0.3979(18) 0.1130(7) 0.2456(7) 0.042(2) Uani 0.607(15) 1 d D U P B 1
H58A H 0.3579 0.0992 0.1959 0.050 Uiso 0.607(15) 1 calc R U P B 1
H58B H 0.4962 0.1106 0.2428 0.050 Uiso 0.607(15) 1 calc R U P B 1
C59 C 0.3303(18) 0.0567(7) 0.2848(7) 0.043(3) Uani 0.607(15) 1 d D U P B 1
H59A H 0.2303 0.0517 0.2784 0.052 Uiso 0.607(15) 1 calc R U P B 1
H59B H 0.3546 0.0073 0.2618 0.052 Uiso 0.607(15) 1 calc R U P B 1
C60 C 0.366(2) 0.0749(8) 0.3622(7) 0.044(3) Uani 0.607(15) 1 d D U P B 1
H60A H 0.4587 0.0642 0.3689 0.053 Uiso 0.607(15) 1 calc R U P B 1
H60B H 0.3017 0.0421 0.3845 0.053 Uiso 0.607(15) 1 calc R U P B 1
C61 C 0.3636(19) 0.1579(7) 0.4011(7) 0.041(3) Uani 0.607(15) 1 d D U P B 1
H61A H 0.2674 0.1637 0.4085 0.049 Uiso 0.607(15) 1 calc R U P B 1
H61B H 0.4098 0.1690 0.4491 0.049 Uiso 0.607(15) 1 calc R U P B 1
C62 C 0.4281(17) 0.2149(7) 0.3641(6) 0.034(2) Uani 0.607(15) 1 d D U P B 1
H62A H 0.5285 0.2198 0.3685 0.041 Uiso 0.607(15) 1 calc R U P B 1
H62B H 0.4038 0.2640 0.3878 0.041 Uiso 0.607(15) 1 calc R U P B 1
C57' C 0.3808(8) 0.1928(4) 0.2823(4) 0.0317(15) Uani 0.393(15) 1 d D U P B 2
H57' H 0.2880 0.1710 0.2591 0.038 Uiso 0.393(15) 1 calc R U P B 2
C58' C 0.464(2) 0.1287(11) 0.2626(11) 0.038(3) Uani 0.393(15) 1 d D U P B 2
H58C H 0.4679 0.1121 0.2098 0.046 Uiso 0.393(15) 1 calc R U P B 2
H58D H 0.5579 0.1470 0.2834 0.046 Uiso 0.393(15) 1 calc R U P B 2
C59' C 0.398(3) 0.0624(10) 0.2912(11) 0.044(3) Uani 0.393(15) 1 d D U P B 2
H59C H 0.3040 0.0437 0.2699 0.053 Uiso 0.393(15) 1 calc R U P B 2
H59D H 0.4506 0.0212 0.2769 0.053 Uiso 0.393(15) 1 calc R U P B 2
C60' C 0.394(3) 0.0856(13) 0.3716(11) 0.043(3) Uani 0.393(15) 1 d D U P B 2
H60C H 0.4860 0.1075 0.3937 0.052 Uiso 0.393(15) 1 calc R U P B 2
H60D H 0.3573 0.0419 0.3901 0.052 Uiso 0.393(15) 1 calc R U P B 2
C61' C 0.297(2) 0.1456(11) 0.3891(11) 0.039(3) Uani 0.393(15) 1 d D U P B 2
H61C H 0.2060 0.1240 0.3647 0.046 Uiso 0.393(15) 1 calc R U P B 2
H61D H 0.2851 0.1609 0.4414 0.046 Uiso 0.393(15) 1 calc R U P B 2
C62' C 0.360(3) 0.2127(10) 0.3631(8) 0.035(3) Uani 0.393(15) 1 d D U P B 2
H62C H 0.4497 0.2345 0.3890 0.042 Uiso 0.393(15) 1 calc R U P B 2
H62D H 0.3013 0.2511 0.3747 0.042 Uiso 0.393(15) 1 calc R U P B 2
C63 C 0.3728(7) 0.3457(4) 0.2850(3) 0.0244(17) Uani 1 1 d . . . . .
H63 H 0.3755 0.3457 0.3368 0.029 Uiso 1 1 calc R U . . .
C64 C 0.4478(8) 0.4219(4) 0.2803(4) 0.0337(19) Uani 1 1 d . . . . .
H64A H 0.5421 0.4296 0.3006 0.040 Uiso 1 1 calc R U . . .
H64B H 0.4530 0.4225 0.2293 0.040 Uiso 1 1 calc R U . . .
C65 C 0.3797(8) 0.4853(4) 0.3199(4) 0.0353(19) Uani 1 1 d . . . . .
H65A H 0.4296 0.5331 0.3130 0.042 Uiso 1 1 calc R U . . .
H65B H 0.3836 0.4884 0.3719 0.042 Uiso 1 1 calc R U . . .
C66 C 0.2325(8) 0.4746(4) 0.2937(5) 0.044(2) Uani 1 1 d . . . . .
H66A H 0.2285 0.4767 0.2431 0.053 Uiso 1 1 calc R U . . .
H66B H 0.1893 0.5155 0.3226 0.053 Uiso 1 1 calc R U . . .
C67 C 0.1553(8) 0.3998(4) 0.3001(4) 0.038(2) Uani 1 1 d . . . . .
H67A H 0.0611 0.3924 0.2798 0.046 Uiso 1 1 calc R U . . .
H67B H 0.1501 0.4003 0.3514 0.046 Uiso 1 1 calc R U . . .
C68 C 0.2229(7) 0.3347(4) 0.2611(4) 0.0359(19) Uani 1 1 d . . . . .
H68A H 0.2157 0.3295 0.2088 0.043 Uiso 1 1 calc R U . . .
H68B H 0.1739 0.2878 0.2703 0.043 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.816(7) . ?
Fe1 P1 2.154(2) . ?
Fe1 P2 2.169(2) . ?
Fe1 P3 2.170(2) . ?
Fe1 H1C 1.52(6) . ?
Fe1 H1D 1.72(6) . ?
P1 C5 1.827(8) . ?
P1 C3 1.835(7) . ?
P1 C1 1.868(7) . ?
P2 C2 1.856(8) . ?
P2 C17 1.863(8) . ?
P2 C11 1.872(7) . ?
N1 N2 1.085(8) . ?
C1 C2 1.513(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.533(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 P3 1.867(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.381(9) . ?
C5 C10 1.395(10) . ?
C6 C7 1.439(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.359(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.365(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(11) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.500(10) . ?
C11 C12 1.523(10) . ?
C11 H11 1.0000 . ?
C12 C13 1.518(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.504(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.502(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.537(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.537(10) . ?
C17 C22 1.540(10) . ?
C17 H17 1.0000 . ?
C18 C19 1.554(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.529(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.485(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.520(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.508(10) . ?
C23 C28 1.556(9) . ?
C23 P3 1.857(7) . ?
C23 H23 1.0000 . ?
C24 C25 1.526(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.528(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.525(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.524(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
P3 C29 1.858(9) . ?
P3 C29' 1.861(17) . ?
C29 C30 1.486(17) . ?
C29 C34 1.568(11) . ?
C29 H29 1.0000 . ?
C30 C31 1.542(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.531(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.536(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.530(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C29' C30' 1.46(2) . ?
C29' C34' 1.559(19) . ?
C29' H29' 1.0000 . ?
C30' C31' 1.53(2) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' C32' 1.53(2) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' C33' 1.55(2) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C33' C34' 1.52(2) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
Fe2 N3 1.816(8) . ?
Fe2 P4 2.156(2) . ?
Fe2 P5 2.172(2) . ?
Fe2 P6 2.176(2) . ?
Fe2 H2C 1.54(6) . ?
Fe2 H2D 1.43(7) . ?
N3 N4 1.113(9) . ?
P4 C39 1.826(8) . ?
P4 C37 1.841(7) . ?
P4 C35 1.853(7) . ?
P5 C45 1.850(8) . ?
P5 C36 1.855(8) . ?
P5 C51 1.873(8) . ?
C35 C36 1.494(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.543(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 P6 1.859(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.372(10) . ?
C39 C44 1.380(10) . ?
C40 C41 1.432(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.371(10) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.524(11) . ?
C45 C50 1.550(11) . ?
C45 H45 1.0000 . ?
C46 C47 1.527(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.501(15) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.537(14) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.545(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.486(10) . ?
C51 C56 1.519(11) . ?
C51 H51 1.0000 . ?
C52 C53 1.527(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.515(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.537(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.545(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
P6 C63 1.858(7) . ?
P6 C57' 1.869(8) . ?
P6 C57 1.869(8) . ?
C57 C58 1.523(13) . ?
C57 C62 1.575(12) . ?
C57 H57 1.0000 . ?
C58 C59 1.521(15) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.474(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.552(15) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.493(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C57' C62' 1.531(15) . ?
C57' C58' 1.541(16) . ?
C57' H57' 1.0000 . ?
C58' C59' 1.537(18) . ?
C58' H58C 0.9900 . ?
C58' H58D 0.9900 . ?
C59' C60' 1.503(17) . ?
C59' H59C 0.9900 . ?
C59' H59D 0.9900 . ?
C60' C61' 1.577(19) . ?
C60' H60C 0.9900 . ?
C60' H60D 0.9900 . ?
C61' C62' 1.514(18) . ?
C61' H61C 0.9900 . ?
C61' H61D 0.9900 . ?
C62' H62C 0.9900 . ?
C62' H62D 0.9900 . ?
C63 C64 1.522(10) . ?
C63 C68 1.527(10) . ?
C63 H63 1.0000 . ?
C64 C65 1.508(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.514(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.515(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.526(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?

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
N1 Fe1 P1 110.3(2) . . ?
N1 Fe1 P2 103.4(2) . . ?
P1 Fe1 P2 88.41(8) . . ?
N1 Fe1 P3 100.8(2) . . ?
P1 Fe1 P3 88.76(8) . . ?
P2 Fe1 P3 155.03(9) . . ?
N1 Fe1 H1C 170(2) . . ?
P1 Fe1 H1C 79(2) . . ?
P2 Fe1 H1C 79(2) . . ?
P3 Fe1 H1C 76(2) . . ?
N1 Fe1 H1D 90(2) . . ?
P1 Fe1 H1D 160(2) . . ?
P2 Fe1 H1D 89(2) . . ?
P3 Fe1 H1D 85(2) . . ?
H1C Fe1 H1D 81(3) . . ?
C5 P1 C3 103.3(3) . . ?
C5 P1 C1 103.9(3) . . ?
C3 P1 C1 103.9(3) . . ?
C5 P1 Fe1 127.5(2) . . ?
C3 P1 Fe1 107.9(2) . . ?
C1 P1 Fe1 108.2(3) . . ?
C2 P2 C17 102.6(4) . . ?
C2 P2 C11 102.2(3) . . ?
C17 P2 C11 101.8(3) . . ?
C2 P2 Fe1 109.8(3) . . ?
C17 P2 Fe1 117.4(2) . . ?
C11 P2 Fe1 120.6(2) . . ?
N2 N1 Fe1 175.3(7) . . ?
C2 C1 P1 109.8(5) . . ?
C2 C1 H1A 109.7 . . ?
P1 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
P1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C1 C2 P2 111.9(5) . . ?
C1 C2 H2A 109.2 . . ?
P2 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
P2 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 P1 107.4(5) . . ?
C4 C3 H3A 110.2 . . ?
P1 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
P1 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C3 C4 P3 110.9(5) . . ?
C3 C4 H4A 109.5 . . ?
P3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
P3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C10 119.3(7) . . ?
C6 C5 P1 120.6(6) . . ?
C10 C5 P1 120.0(6) . . ?
C5 C6 C7 118.5(7) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C8 C7 C6 120.6(7) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 119.7(8) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 121.4(8) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 120.4(7) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
C16 C11 C12 110.7(6) . . ?
C16 C11 P2 114.9(5) . . ?
C12 C11 P2 111.3(5) . . ?
C16 C11 H11 106.5 . . ?
C12 C11 H11 106.5 . . ?
P2 C11 H11 106.5 . . ?
C13 C12 C11 111.8(7) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 111.1(7) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 111.7(7) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 112.1(7) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C11 C16 C15 113.3(7) . . ?
C11 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C11 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C18 C17 C22 109.3(6) . . ?
C18 C17 P2 111.5(5) . . ?
C22 C17 P2 112.9(5) . . ?
C18 C17 H17 107.6 . . ?
C22 C17 H17 107.6 . . ?
P2 C17 H17 107.6 . . ?
C17 C18 C19 111.1(7) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 111.2(7) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 111.1(7) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 113.1(8) . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C17 110.8(7) . . ?
C21 C22 H22A 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C28 109.3(6) . . ?
C24 C23 P3 113.6(5) . . ?
C28 C23 P3 111.6(5) . . ?
C24 C23 H23 107.3 . . ?
C28 C23 H23 107.3 . . ?
P3 C23 H23 107.3 . . ?
C23 C24 C25 114.0(6) . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C26 111.5(6) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 111.3(7) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 110.5(6) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 C23 112.8(6) . . ?
C27 C28 H28A 109.0 . . ?
C23 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C23 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C23 P3 C29 105.8(5) . . ?
C23 P3 C29' 97.6(16) . . ?
C23 P3 C4 104.2(3) . . ?
C29 P3 C4 98.8(5) . . ?
C29' P3 C4 103.6(18) . . ?
C23 P3 Fe1 117.2(2) . . ?
C29 P3 Fe1 120.4(4) . . ?
C29' P3 Fe1 124.2(9) . . ?
C4 P3 Fe1 107.8(2) . . ?
C30 C29 C34 110.0(10) . . ?
C30 C29 P3 113.3(9) . . ?
C34 C29 P3 115.8(7) . . ?
C30 C29 H29 105.6 . . ?
C34 C29 H29 105.6 . . ?
P3 C29 H29 105.6 . . ?
C29 C30 C31 112.1(9) . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 110.9(9) . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 C33 111.2(8) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 111.5(11) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C29 110.0(9) . . ?
C33 C34 H34A 109.7 . . ?
C29 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C29 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C30' C29' C34' 114(2) . . ?
C30' C29' P3 118(2) . . ?
C34' C29' P3 116.2(17) . . ?
C30' C29' H29' 101.2 . . ?
C34' C29' H29' 101.2 . . ?
P3 C29' H29' 101.2 . . ?
C29' C30' C31' 116(2) . . ?
C29' C30' H30C 108.3 . . ?
C31' C30' H30C 108.3 . . ?
C29' C30' H30D 108.3 . . ?
C31' C30' H30D 108.3 . . ?
H30C C30' H30D 107.4 . . ?
C32' C31' C30' 113(2) . . ?
C32' C31' H31C 109.1 . . ?
C30' C31' H31C 109.1 . . ?
C32' C31' H31D 109.1 . . ?
C30' C31' H31D 109.1 . . ?
H31C C31' H31D 107.8 . . ?
C31' C32' C33' 110(2) . . ?
C31' C32' H32C 109.7 . . ?
C33' C32' H32C 109.7 . . ?
C31' C32' H32D 109.7 . . ?
C33' C32' H32D 109.7 . . ?
H32C C32' H32D 108.2 . . ?
C34' C33' C32' 111(3) . . ?
C34' C33' H33C 109.5 . . ?
C32' C33' H33C 109.5 . . ?
C34' C33' H33D 109.5 . . ?
C32' C33' H33D 109.5 . . ?
H33C C33' H33D 108.1 . . ?
C33' C34' C29' 113(2) . . ?
C33' C34' H34C 109.0 . . ?
C29' C34' H34C 109.0 . . ?
C33' C34' H34D 109.0 . . ?
C29' C34' H34D 109.0 . . ?
H34C C34' H34D 107.8 . . ?
N3 Fe2 P4 112.9(2) . . ?
N3 Fe2 P5 101.1(2) . . ?
P4 Fe2 P5 88.11(8) . . ?
N3 Fe2 P6 102.3(2) . . ?
P4 Fe2 P6 88.73(8) . . ?
P5 Fe2 P6 155.69(9) . . ?
N3 Fe2 H2C 87(2) . . ?
P4 Fe2 H2C 160(2) . . ?
P5 Fe2 H2C 90(2) . . ?
P6 Fe2 H2C 85(2) . . ?
N3 Fe2 H2D 172(3) . . ?
P4 Fe2 H2D 75(3) . . ?
P5 Fe2 H2D 80(3) . . ?
P6 Fe2 H2D 76(2) . . ?
H2C Fe2 H2D 85(3) . . ?
N4 N3 Fe2 176.8(8) . . ?
C39 P4 C37 103.5(3) . . ?
C39 P4 C35 103.7(4) . . ?
C37 P4 C35 103.4(4) . . ?
C39 P4 Fe2 128.4(3) . . ?
C37 P4 Fe2 107.9(2) . . ?
C35 P4 Fe2 107.4(3) . . ?
C45 P5 C36 103.3(4) . . ?
C45 P5 C51 102.5(3) . . ?
C36 P5 C51 101.5(4) . . ?
C45 P5 Fe2 117.4(2) . . ?
C36 P5 Fe2 109.3(3) . . ?
C51 P5 Fe2 120.5(3) . . ?
C36 C35 P4 110.6(5) . . ?
C36 C35 H35A 109.5 . . ?
P4 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
P4 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 P5 112.3(5) . . ?
C35 C36 H36A 109.1 . . ?
P5 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
P5 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
C38 C37 P4 108.7(5) . . ?
C38 C37 H37A 109.9 . . ?
P4 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
P4 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C37 C38 P6 110.6(5) . . ?
C37 C38 H38A 109.5 . . ?
P6 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
P6 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C44 119.2(7) . . ?
C40 C39 P4 120.6(6) . . ?
C44 C39 P4 120.2(6) . . ?
C39 C40 C41 119.8(7) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.0(7) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 118.4(8) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C44 C43 C42 122.0(8) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C43 C44 C39 120.6(8) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
C46 C45 C50 109.5(7) . . ?
C46 C45 P5 113.2(6) . . ?
C50 C45 P5 111.3(6) . . ?
C46 C45 H45 107.6 . . ?
C50 C45 H45 107.6 . . ?
P5 C45 H45 107.6 . . ?
C45 C46 C47 112.4(7) . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 112.0(9) . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C49 109.8(8) . . ?
C47 C48 H48A 109.7 . . ?
C49 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
C49 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C48 C49 C50 111.7(8) . . ?
C48 C49 H49A 109.3 . . ?
C50 C49 H49A 109.3 . . ?
C48 C49 H49B 109.3 . . ?
C50 C49 H49B 109.3 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 C45 110.5(8) . . ?
C49 C50 H50A 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C56 111.0(6) . . ?
C52 C51 P5 114.9(6) . . ?
C56 C51 P5 110.1(5) . . ?
C52 C51 H51 106.8 . . ?
C56 C51 H51 106.8 . . ?
P5 C51 H51 106.8 . . ?
C51 C52 C53 113.7(8) . . ?
C51 C52 H52A 108.8 . . ?
C53 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
C53 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C54 C53 C52 113.1(8) . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 C55 110.6(8) . . ?
C53 C54 H54A 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C54 C55 C56 109.5(8) . . ?
C54 C55 H55A 109.8 . . ?
C56 C55 H55A 109.8 . . ?
C54 C55 H55B 109.8 . . ?
C56 C55 H55B 109.8 . . ?
H55A C55 H55B 108.2 . . ?
C51 C56 C55 111.7(7) . . ?
C51 C56 H56A 109.3 . . ?
C55 C56 H56A 109.3 . . ?
C51 C56 H56B 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 107.9 . . ?
C63 P6 C38 104.1(3) . . ?
C63 P6 C57' 100.7(3) . . ?
C38 P6 C57' 101.7(3) . . ?
C63 P6 C57 100.7(3) . . ?
C38 P6 C57 101.7(3) . . ?
C63 P6 Fe2 116.6(2) . . ?
C38 P6 Fe2 108.8(2) . . ?
C57' P6 Fe2 122.6(2) . . ?
C57 P6 Fe2 122.6(2) . . ?
C58 C57 C62 111.4(8) . . ?
C58 C57 P6 116.0(7) . . ?
C62 C57 P6 112.5(6) . . ?
C58 C57 H57 105.3 . . ?
C62 C57 H57 105.3 . . ?
P6 C57 H57 105.3 . . ?
C59 C58 C57 112.5(10) . . ?
C59 C58 H58A 109.1 . . ?
C57 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C57 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C60 C59 C58 115.6(12) . . ?
C60 C59 H59A 108.4 . . ?
C58 C59 H59A 108.4 . . ?
C60 C59 H59B 108.4 . . ?
C58 C59 H59B 108.4 . . ?
H59A C59 H59B 107.4 . . ?
C59 C60 C61 113.0(11) . . ?
C59 C60 H60A 109.0 . . ?
C61 C60 H60A 109.0 . . ?
C59 C60 H60B 109.0 . . ?
C61 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
C62 C61 C60 116.2(11) . . ?
C62 C61 H61A 108.2 . . ?
C60 C61 H61A 108.2 . . ?
C62 C61 H61B 108.2 . . ?
C60 C61 H61B 108.2 . . ?
H61A C61 H61B 107.4 . . ?
C61 C62 C57 111.7(9) . . ?
C61 C62 H62A 109.3 . . ?
C57 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
C57 C62 H62B 109.3 . . ?
H62A C62 H62B 107.9 . . ?
C62' C57' C58' 109.6(11) . . ?
C62' C57' P6 121.4(8) . . ?
C58' C57' P6 108.2(8) . . ?
C62' C57' H57' 105.4 . . ?
C58' C57' H57' 105.4 . . ?
P6 C57' H57' 105.4 . . ?
C59' C58' C57' 110.5(13) . . ?
C59' C58' H58C 109.5 . . ?
C57' C58' H58C 109.5 . . ?
C59' C58' H58D 109.5 . . ?
C57' C58' H58D 109.5 . . ?
H58C C58' H58D 108.1 . . ?
C60' C59' C58' 110.7(16) . . ?
C60' C59' H59C 109.5 . . ?
C58' C59' H59C 109.5 . . ?
C60' C59' H59D 109.5 . . ?
C58' C59' H59D 109.5 . . ?
H59C C59' H59D 108.1 . . ?
C59' C60' C61' 106.0(15) . . ?
C59' C60' H60C 110.5 . . ?
C61' C60' H60C 110.5 . . ?
C59' C60' H60D 110.5 . . ?
C61' C60' H60D 110.5 . . ?
H60C C60' H60D 108.7 . . ?
C62' C61' C60' 108.4(16) . . ?
C62' C61' H61C 110.0 . . ?
C60' C61' H61C 110.0 . . ?
C62' C61' H61D 110.0 . . ?
C60' C61' H61D 110.0 . . ?
H61C C61' H61D 108.4 . . ?
C61' C62' C57' 112.7(13) . . ?
C61' C62' H62C 109.1 . . ?
C57' C62' H62C 109.1 . . ?
C61' C62' H62D 109.1 . . ?
C57' C62' H62D 109.1 . . ?
H62C C62' H62D 107.8 . . ?
C64 C63 C68 110.7(6) . . ?
C64 C63 P6 114.0(5) . . ?
C68 C63 P6 111.2(5) . . ?
C64 C63 H63 106.9 . . ?
C68 C63 H63 106.9 . . ?
P6 C63 H63 106.9 . . ?
C65 C64 C63 112.7(6) . . ?
C65 C64 H64A 109.1 . . ?
C63 C64 H64A 109.1 . . ?
C65 C64 H64B 109.1 . . ?
C63 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C64 C65 C66 111.6(6) . . ?
C64 C65 H65A 109.3 . . ?
C66 C65 H65A 109.3 . . ?
C64 C65 H65B 109.3 . . ?
C66 C65 H65B 109.3 . . ?
H65A C65 H65B 108.0 . . ?
C65 C66 C67 110.4(7) . . ?
C65 C66 H66A 109.6 . . ?
C67 C66 H66A 109.6 . . ?
C65 C66 H66B 109.6 . . ?
C67 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
C66 C67 C68 112.1(6) . . ?
C66 C67 H67A 109.2 . . ?
C68 C67 H67A 109.2 . . ?
C66 C67 H67B 109.2 . . ?
C68 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
C67 C68 C63 112.2(6) . . ?
C67 C68 H68A 109.2 . . ?
C63 C68 H68A 109.2 . . ?
C67 C68 H68B 109.2 . . ?
C63 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?

_refine_diff_density_max         0.881
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.099





#===END
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1821405'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-09-28 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            'C36 H69 Cl2 Fe O P3'
_chemical_formula_weight         737.57

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   24.9372(11)
_cell_length_b                   14.9752(6)
_cell_length_c                   23.2922(16)
_cell_angle_alpha                90
_cell_angle_beta                 116.2752(18)
_cell_angle_gamma                90
_cell_volume                     7799.5(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             3184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.673
_shelx_estimated_absorpt_T_min   0.650
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            181894
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.720
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9735
_reflns_number_gt                7787
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+30.4921P] 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         9735
_refine_ls_number_parameters     645
_refine_ls_number_restraints     788
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1491
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.082
_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
Fe1 Fe 0.75710(2) 0.43830(2) 0.76143(2) 0.02407(10) Uani 1 1 d . . . . .
Cl1 Cl 0.81210(4) 0.56009(5) 0.81694(4) 0.0468(2) Uani 1 1 d . . . . .
Cl2 Cl 0.67806(4) 0.52189(5) 0.68684(4) 0.0460(2) Uani 1 1 d . . . . .
P1 P 0.84286(3) 0.33113(4) 0.84715(3) 0.02365(14) Uani 1 1 d . . . . .
C1 C 0.87230(13) 0.2598(2) 0.80305(13) 0.0323(6) Uani 1 1 d . . . . .
H1A H 0.9078 0.2891 0.8029 0.039 Uiso 1 1 calc R U . . .
H1B H 0.8854 0.2022 0.8259 0.039 Uiso 1 1 calc R U . . .
C2 C 0.82654(14) 0.24154(18) 0.73365(13) 0.0306(6) Uani 1 1 d . . . . .
H2A H 0.7986 0.1947 0.7338 0.037 Uiso 1 1 calc R U . . .
H2B H 0.8480 0.2176 0.7100 0.037 Uiso 1 1 calc R U . . .
C3 C 0.80594(12) 0.24887(19) 0.87667(13) 0.0297(6) Uani 1 1 d . . . . .
H3A H 0.8290 0.1924 0.8870 0.036 Uiso 1 1 calc R U . . .
H3B H 0.8059 0.2716 0.9166 0.036 Uiso 1 1 calc R U . . .
C4 C 0.74127(12) 0.22993(17) 0.82731(14) 0.0279(5) Uani 1 1 d . . . . .
H4A H 0.7212 0.1941 0.8479 0.034 Uiso 1 1 calc R U . . .
H4B H 0.7419 0.1939 0.7919 0.034 Uiso 1 1 calc R U . . .
C5 C 0.91124(13) 0.3648(2) 0.92072(14) 0.0354(6) Uani 1 1 d . . . . .
C6 C 0.94858(16) 0.4265(3) 0.90030(19) 0.0538(10) Uani 1 1 d . . . . .
H6A H 0.9244 0.4782 0.8775 0.081 Uiso 1 1 calc R U . . .
H6B H 0.9614 0.3940 0.8720 0.081 Uiso 1 1 calc R U . . .
H6C H 0.9838 0.4470 0.9383 0.081 Uiso 1 1 calc R U . . .
C7 C 0.94862(16) 0.2842(3) 0.95732(18) 0.0540(10) Uani 1 1 d . . . . .
H7A H 0.9837 0.3050 0.9954 0.081 Uiso 1 1 calc R U . . .
H7B H 0.9617 0.2509 0.9296 0.081 Uiso 1 1 calc R U . . .
H7C H 0.9244 0.2454 0.9704 0.081 Uiso 1 1 calc R U . . .
C8 C 0.89083(17) 0.4175(3) 0.96388(16) 0.0496(9) Uani 1 1 d . . . . .
H8A H 0.8662 0.3792 0.9767 0.074 Uiso 1 1 calc R U . . .
H8B H 0.8673 0.4694 0.9404 0.074 Uiso 1 1 calc R U . . .
H8C H 0.9259 0.4378 1.0021 0.074 Uiso 1 1 calc R U . . .
C9 C 0.82808(13) 0.39480(19) 0.65478(14) 0.0312(6) Uani 1 1 d . . . . .
H9 H 0.8225 0.3597 0.6160 0.037 Uiso 1 1 calc R U . . .
C10 C 0.80554(19) 0.4888(2) 0.6325(2) 0.0517(9) Uani 1 1 d . . . . .
H10A H 0.8097 0.5252 0.6697 0.062 Uiso 1 1 calc R U . . .
H10B H 0.7626 0.4865 0.6019 0.062 Uiso 1 1 calc R U . . .
C11 C 0.8405(2) 0.5330(3) 0.6000(2) 0.0598(11) Uani 1 1 d . . . . .
H11A H 0.8321 0.5010 0.5598 0.072 Uiso 1 1 calc R U . . .
H11B H 0.8267 0.5955 0.5889 0.072 Uiso 1 1 calc R U . . .
C12 C 0.9067(2) 0.5326(3) 0.6423(2) 0.0659(13) Uani 1 1 d . . . . .
H12A H 0.9159 0.5714 0.6799 0.079 Uiso 1 1 calc R U . . .
H12B H 0.9278 0.5570 0.6183 0.079 Uiso 1 1 calc R U . . .
C13 C 0.92883(19) 0.4389(4) 0.6647(2) 0.0680(13) Uani 1 1 d . . . . .
H13A H 0.9721 0.4407 0.6942 0.082 Uiso 1 1 calc R U . . .
H13B H 0.9233 0.4016 0.6274 0.082 Uiso 1 1 calc R U . . .
C14 C 0.89487(17) 0.3972(3) 0.6991(2) 0.0606(11) Uani 1 1 d . . . . .
H14A H 0.9096 0.3358 0.7128 0.073 Uiso 1 1 calc R U . . .
H14B H 0.9022 0.4326 0.7378 0.073 Uiso 1 1 calc R U . . .
P2 P 0.78257(3) 0.33963(4) 0.69003(3) 0.02262(14) Uani 1 1 d . . . . .
C15 C 0.72041(13) 0.28361(18) 0.62217(13) 0.0284(5) Uani 0.45(3) 1 d D . P A 1
H15 H 0.7057 0.2371 0.6426 0.034 Uiso 0.45(3) 1 calc R U P A 1
C16 C 0.6661(5) 0.3397(9) 0.5831(7) 0.042(3) Uani 0.45(3) 1 d D . P A 1
H16A H 0.6759 0.3838 0.5575 0.051 Uiso 0.45(3) 1 calc R U P A 1
H16B H 0.6535 0.3728 0.6119 0.051 Uiso 0.45(3) 1 calc R U P A 1
C17 C 0.6154(5) 0.2790(10) 0.5388(7) 0.049(3) Uani 0.45(3) 1 d D . P A 1
H17A H 0.6043 0.2376 0.5649 0.059 Uiso 0.45(3) 1 calc R U P A 1
H17B H 0.5799 0.3158 0.5127 0.059 Uiso 0.45(3) 1 calc R U P A 1
C18 C 0.6330(9) 0.2260(15) 0.4951(9) 0.054(5) Uani 0.45(3) 1 d D . P A 1
H18A H 0.6393 0.2671 0.4654 0.064 Uiso 0.45(3) 1 calc R U P A 1
H18B H 0.6000 0.1848 0.4693 0.064 Uiso 0.45(3) 1 calc R U P A 1
C19 C 0.6899(9) 0.1722(13) 0.5324(10) 0.041(4) Uani 0.45(3) 1 d D . P A 1
H19A H 0.7025 0.1437 0.5019 0.049 Uiso 0.45(3) 1 calc R U P A 1
H19B H 0.6816 0.1242 0.5566 0.049 Uiso 0.45(3) 1 calc R U P A 1
C20 C 0.7409(7) 0.2312(10) 0.5791(7) 0.030(3) Uani 0.45(3) 1 d D . P A 1
H20A H 0.7756 0.1933 0.6058 0.035 Uiso 0.45(3) 1 calc R U P A 1
H20B H 0.7537 0.2732 0.5548 0.035 Uiso 0.45(3) 1 calc R U P A 1
C15' C 0.72041(13) 0.28361(18) 0.62217(13) 0.0284(5) Uani 0.55(3) 1 d D . P A 2
H15' H 0.6958 0.2535 0.6407 0.034 Uiso 0.55(3) 1 calc R U P A 2
C16' C 0.6788(6) 0.3525(8) 0.5735(5) 0.047(3) Uani 0.55(3) 1 d D . P A 2
H16C H 0.6667 0.3981 0.5963 0.056 Uiso 0.55(3) 1 calc R U P A 2
H16D H 0.7008 0.3832 0.5528 0.056 Uiso 0.55(3) 1 calc R U P A 2
C17' C 0.6225(4) 0.3075(11) 0.5218(6) 0.053(3) Uani 0.55(3) 1 d D . P A 2
H17C H 0.5992 0.2797 0.5421 0.064 Uiso 0.55(3) 1 calc R U P A 2
H17D H 0.5970 0.3532 0.4911 0.064 Uiso 0.55(3) 1 calc R U P A 2
C18' C 0.6395(7) 0.2371(10) 0.4863(7) 0.042(3) Uani 0.55(3) 1 d D . P A 2
H18C H 0.6605 0.2652 0.4634 0.051 Uiso 0.55(3) 1 calc R U P A 2
H18D H 0.6030 0.2073 0.4543 0.051 Uiso 0.55(3) 1 calc R U P A 2
C19' C 0.6803(9) 0.1684(11) 0.5343(9) 0.059(6) Uani 0.55(3) 1 d D . P A 2
H19C H 0.6921 0.1228 0.5113 0.071 Uiso 0.55(3) 1 calc R U P A 2
H19D H 0.6579 0.1379 0.5548 0.071 Uiso 0.55(3) 1 calc R U P A 2
C20' C 0.7366(7) 0.2113(9) 0.5863(7) 0.038(3) Uani 0.55(3) 1 d D . P A 2
H20C H 0.7612 0.1649 0.6169 0.045 Uiso 0.55(3) 1 calc R U P A 2
H20D H 0.7607 0.2379 0.5664 0.045 Uiso 0.55(3) 1 calc R U P A 2
C21 C 0.62820(16) 0.2875(3) 0.7279(2) 0.0313(8) Uani 0.822(5) 1 d . U P B 1
H21 H 0.6388 0.2725 0.6924 0.038 Uiso 0.822(5) 1 calc R U P B 1
C22 C 0.60330(16) 0.2025(2) 0.7421(2) 0.0373(8) Uani 0.822(5) 1 d . U P B 1
H22A H 0.5912 0.2140 0.7765 0.045 Uiso 0.822(5) 1 calc R U P B 1
H22B H 0.6348 0.1561 0.7574 0.045 Uiso 0.822(5) 1 calc R U P B 1
C23 C 0.54941(18) 0.1686(3) 0.6825(2) 0.0468(10) Uani 0.822(5) 1 d . U P B 1
H23A H 0.5628 0.1501 0.6501 0.056 Uiso 0.822(5) 1 calc R U P B 1
H23B H 0.5328 0.1153 0.6941 0.056 Uiso 0.822(5) 1 calc R U P B 1
C24 C 0.50074(18) 0.2380(3) 0.6536(2) 0.0449(10) Uani 0.822(5) 1 d . U P B 1
H24A H 0.4828 0.2497 0.6832 0.054 Uiso 0.822(5) 1 calc R U P B 1
H24B H 0.4689 0.2149 0.6130 0.054 Uiso 0.822(5) 1 calc R U P B 1
C25 C 0.52509(19) 0.3242(3) 0.6407(2) 0.0555(12) Uani 0.822(5) 1 d . U P B 1
H25A H 0.4931 0.3699 0.6256 0.067 Uiso 0.822(5) 1 calc R U P B 1
H25B H 0.5375 0.3143 0.6063 0.067 Uiso 0.822(5) 1 calc R U P B 1
C26 C 0.5788(2) 0.3591(3) 0.7009(3) 0.0489(12) Uani 0.822(5) 1 d . U P B 1
H26A H 0.5656 0.3753 0.7339 0.059 Uiso 0.822(5) 1 calc R U P B 1
H26B H 0.5950 0.4135 0.6901 0.059 Uiso 0.822(5) 1 calc R U P B 1
C21' C 0.6180(8) 0.2934(14) 0.7517(11) 0.036(3) Uani 0.178(5) 1 d . U P B 2
H21' H 0.6103 0.2525 0.7812 0.044 Uiso 0.178(5) 1 calc R U P B 2
C22' C 0.6145(8) 0.2384(13) 0.6944(10) 0.044(3) Uani 0.178(5) 1 d . U P B 2
H22C H 0.6273 0.2768 0.6682 0.052 Uiso 0.178(5) 1 calc R U P B 2
H22D H 0.6434 0.1885 0.7110 0.052 Uiso 0.178(5) 1 calc R U P B 2
C23' C 0.5544(9) 0.2003(15) 0.6518(12) 0.049(3) Uani 0.178(5) 1 d . U P B 2
H23C H 0.5551 0.1753 0.6128 0.059 Uiso 0.178(5) 1 calc R U P B 2
H23D H 0.5449 0.1513 0.6743 0.059 Uiso 0.178(5) 1 calc R U P B 2
C24' C 0.5072(9) 0.2705(17) 0.6332(11) 0.045(3) Uani 0.178(5) 1 d . U P B 2
H24C H 0.5111 0.3106 0.6015 0.054 Uiso 0.178(5) 1 calc R U P B 2
H24D H 0.4676 0.2412 0.6119 0.054 Uiso 0.178(5) 1 calc R U P B 2
C25' C 0.5089(8) 0.3254(14) 0.6870(10) 0.048(3) Uani 0.178(5) 1 d . U P B 2
H25C H 0.4952 0.2890 0.7135 0.057 Uiso 0.178(5) 1 calc R U P B 2
H25D H 0.4812 0.3766 0.6697 0.057 Uiso 0.178(5) 1 calc R U P B 2
C26' C 0.5713(9) 0.3596(16) 0.7283(12) 0.045(3) Uani 0.178(5) 1 d . U P B 2
H26C H 0.5814 0.4043 0.7034 0.055 Uiso 0.178(5) 1 calc R U P B 2
H26D H 0.5710 0.3909 0.7656 0.055 Uiso 0.178(5) 1 calc R U P B 2
P3 P 0.69766(3) 0.33253(4) 0.79387(3) 0.02509(15) Uani 1 1 d D . . . .
C27 C 0.6738(6) 0.3735(7) 0.8541(5) 0.0352(16) Uani 0.43 1 d D U P B 1
H27 H 0.6326 0.3986 0.8302 0.042 Uiso 0.43 1 calc R U P B 1
C28 C 0.6708(7) 0.3022(7) 0.9000(6) 0.0429(17) Uani 0.43 1 d D U P B 1
H28A H 0.7111 0.2762 0.9248 0.051 Uiso 0.43 1 calc R U P B 1
H28B H 0.6437 0.2536 0.8749 0.051 Uiso 0.43 1 calc R U P B 1
C29 C 0.6484(5) 0.3417(7) 0.9464(5) 0.0454(16) Uani 0.43 1 d D U P B 1
H29A H 0.6070 0.3637 0.9221 0.055 Uiso 0.43 1 calc R U P B 1
H29B H 0.6484 0.2948 0.9764 0.055 Uiso 0.43 1 calc R U P B 1
C30 C 0.6889(5) 0.4179(7) 0.9837(4) 0.0538(16) Uani 0.43 1 d D U P B 1
H30A H 0.6732 0.4448 1.0120 0.065 Uiso 0.43 1 calc R U P B 1
H30B H 0.7293 0.3942 1.0111 0.065 Uiso 0.43 1 calc R U P B 1
C31 C 0.6933(5) 0.4887(7) 0.9403(5) 0.0518(18) Uani 0.43 1 d D U P B 1
H31A H 0.7217 0.5354 0.9665 0.062 Uiso 0.43 1 calc R U P B 1
H31B H 0.6537 0.5170 0.9164 0.062 Uiso 0.43 1 calc R U P B 1
C32 C 0.7144(4) 0.4503(6) 0.8926(4) 0.0476(14) Uani 0.43 1 d D U P B 1
H32A H 0.7140 0.4980 0.8629 0.057 Uiso 0.43 1 calc R U P B 1
H32B H 0.7560 0.4283 0.9161 0.057 Uiso 0.43 1 calc R U P B 1
C27' C 0.6949(5) 0.3785(7) 0.8679(5) 0.0384(16) Uani 0.4 1 d D U P B 2
H27' H 0.7376 0.3802 0.9009 0.046 Uiso 0.4 1 calc R U P B 2
C28' C 0.6627(8) 0.3208(7) 0.8977(6) 0.0448(19) Uani 0.4 1 d D U P B 2
H28C H 0.6198 0.3160 0.8672 0.054 Uiso 0.4 1 calc R U P B 2
H28D H 0.6799 0.2600 0.9057 0.054 Uiso 0.4 1 calc R U P B 2
C29' C 0.6684(6) 0.3602(8) 0.9603(5) 0.0517(18) Uani 0.4 1 d D U P B 2
H29C H 0.6444 0.3238 0.9760 0.062 Uiso 0.4 1 calc R U P B 2
H29D H 0.7107 0.3568 0.9927 0.062 Uiso 0.4 1 calc R U P B 2
C30' C 0.6480(5) 0.4554(6) 0.9539(5) 0.0520(16) Uani 0.4 1 d D U P B 2
H30C H 0.6567 0.4791 0.9969 0.062 Uiso 0.4 1 calc R U P B 2
H30D H 0.6041 0.4576 0.9275 0.062 Uiso 0.4 1 calc R U P B 2
C31' C 0.6777(5) 0.5139(7) 0.9239(5) 0.0481(18) Uani 0.4 1 d D U P B 2
H31C H 0.7203 0.5221 0.9545 0.058 Uiso 0.4 1 calc R U P B 2
H31D H 0.6584 0.5734 0.9149 0.058 Uiso 0.4 1 calc R U P B 2
C32' C 0.6738(5) 0.4741(6) 0.8615(4) 0.0416(15) Uani 0.4 1 d D U P B 2
H32C H 0.6318 0.4771 0.8284 0.050 Uiso 0.4 1 calc R U P B 2
H32D H 0.6982 0.5111 0.8467 0.050 Uiso 0.4 1 calc R U P B 2
C27" C 0.6712(15) 0.3778(14) 0.8503(10) 0.040(2) Uani 0.17 1 d D U P B 3
H27" H 0.6299 0.3544 0.8372 0.048 Uiso 0.17 1 calc R U P B 3
C28" C 0.7093(9) 0.3492(13) 0.9195(8) 0.044(2) Uani 0.17 1 d D U P B 3
H28E H 0.7100 0.2832 0.9222 0.053 Uiso 0.17 1 calc R U P B 3
H28F H 0.7509 0.3701 0.9336 0.053 Uiso 0.17 1 calc R U P B 3
C29" C 0.6850(12) 0.3870(14) 0.9639(10) 0.050(2) Uani 0.17 1 d D U P B 3
H29E H 0.6463 0.3582 0.9549 0.060 Uiso 0.17 1 calc R U P B 3
H29F H 0.7133 0.3746 1.0089 0.060 Uiso 0.17 1 calc R U P B 3
C30" C 0.6762(12) 0.4862(14) 0.9537(9) 0.051(3) Uani 0.17 1 d D U P B 3
H30E H 0.7161 0.5148 0.9713 0.061 Uiso 0.17 1 calc R U P B 3
H30F H 0.6558 0.5082 0.9789 0.061 Uiso 0.17 1 calc R U P B 3
C31" C 0.6410(9) 0.5167(12) 0.8852(9) 0.047(2) Uani 0.17 1 d D U P B 3
H31E H 0.6414 0.5828 0.8838 0.056 Uiso 0.17 1 calc R U P B 3
H31F H 0.5989 0.4973 0.8694 0.056 Uiso 0.17 1 calc R U P B 3
C32" C 0.6666(12) 0.4793(13) 0.8416(10) 0.042(2) Uani 0.17 1 d D U P B 3
H32E H 0.7065 0.5052 0.8530 0.050 Uiso 0.17 1 calc R U P B 3
H32F H 0.6400 0.4945 0.7964 0.050 Uiso 0.17 1 calc R U P B 3
C35 C 0.5148(12) 0.5863(13) 0.7139(11) 0.166(6) Uani 0.5 1 d D U P C -1
H35A H 0.4954 0.5339 0.6866 0.200 Uiso 0.5 1 calc R U P C -1
H35B H 0.5511 0.6019 0.7089 0.200 Uiso 0.5 1 calc R U P C -1
C36 C 0.4707(15) 0.6673(14) 0.6964(13) 0.184(6) Uani 0.5 1 d D U P C -1
H36A H 0.4734 0.7046 0.6627 0.221 Uiso 0.5 1 calc R U P C -1
H36B H 0.4289 0.6466 0.6813 0.221 Uiso 0.5 1 calc R U P C -1
O2 O 0.4897(11) 0.7145(8) 0.7535(13) 0.186(6) Uani 0.5 1 d D U P C -1
C38 C 0.5113(13) 0.6540(13) 0.8037(13) 0.170(6) Uani 0.5 1 d D U P C -1
H38A H 0.4801 0.6396 0.8178 0.204 Uiso 0.5 1 calc R U P C -1
H38B H 0.5466 0.6787 0.8406 0.204 Uiso 0.5 1 calc R U P C -1
C39 C 0.5286(11) 0.5693(11) 0.7770(9) 0.177(6) Uani 0.5 1 d D U P C -1
H39A H 0.5719 0.5569 0.8017 0.212 Uiso 0.5 1 calc R U P C -1
H39B H 0.5060 0.5169 0.7803 0.212 Uiso 0.5 1 calc R U P C -1
C40 C 0.5099(8) 0.5233(14) 0.5305(9) 0.119(5) Uani 0.5 1 d D U P D -1
H40A H 0.4945 0.5826 0.5348 0.142 Uiso 0.5 1 calc R U P D -1
H40B H 0.5242 0.4914 0.5719 0.142 Uiso 0.5 1 calc R U P D -1
C41 C 0.5566(6) 0.5318(12) 0.5109(7) 0.081(3) Uani 0.5 1 d D U P D -1
H41A H 0.5644 0.5960 0.5076 0.097 Uiso 0.5 1 calc R U P D -1
H41B H 0.5937 0.5051 0.5441 0.097 Uiso 0.5 1 calc R U P D -1
O1 O 0.5432(3) 0.4918(6) 0.4542(4) 0.092(2) Uani 0.5 1 d D U P D -1
C42 C 0.4868(5) 0.4591(8) 0.4316(5) 0.078(3) Uani 0.5 1 d D U P D -1
H42A H 0.4870 0.3949 0.4216 0.094 Uiso 0.5 1 calc R U P D -1
H42B H 0.4608 0.4905 0.3914 0.094 Uiso 0.5 1 calc R U P D -1
C43 C 0.4623(7) 0.4698(17) 0.4770(10) 0.113(6) Uani 0.5 1 d D U P D -1
H43A H 0.4559 0.4112 0.4927 0.136 Uiso 0.5 1 calc R U P D -1
H43B H 0.4238 0.5025 0.4577 0.136 Uiso 0.5 1 calc R U P D -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.3042(8) . ?
Fe1 Cl2 2.3321(8) . ?
Fe1 P3 2.5040(8) . ?
Fe1 P2 2.5074(7) . ?
Fe1 P1 2.7121(8) . ?
P1 C3 1.844(3) . ?
P1 C1 1.844(3) . ?
P1 C5 1.874(3) . ?
C1 C2 1.535(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 P2 1.846(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.537(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 P3 1.844(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.530(5) . ?
C5 C7 1.532(5) . ?
C5 C8 1.532(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 C10 1.520(5) . ?
C9 C14 1.523(5) . ?
C9 P2 1.863(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.533(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.502(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.513(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.533(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
P2 C15' 1.854(3) . ?
P2 C15 1.854(3) . ?
C15 C16 1.509(11) . ?
C15 C20 1.529(11) . ?
C15 H15 1.0000 . ?
C16 C17 1.529(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.500(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.525(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.536(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C15' C20' 1.527(10) . ?
C15' C16' 1.544(9) . ?
C15' H15' 1.0000 . ?
C16' C17' 1.543(10) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C17' C18' 1.512(10) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C18' C19' 1.529(13) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' C20' 1.531(11) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21 C22 1.515(5) . ?
C21 C26 1.541(6) . ?
C21 P3 1.860(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.529(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.512(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.512(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.541(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C21' C26' 1.44(3) . ?
C21' C22' 1.54(3) . ?
C21' P3 1.878(18) . ?
C21' H21' 1.0000 . ?
C22' C23' 1.50(3) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' C24' 1.49(3) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' C25' 1.48(3) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' C26' 1.51(3) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
P3 C27" 1.840(14) . ?
P3 C27 1.856(8) . ?
P3 C27' 1.885(9) . ?
C27 C32 1.532(12) . ?
C27 C28 1.535(11) . ?
C27 H27 1.0000 . ?
C28 C29 1.538(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.516(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.502(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.537(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C27' C32' 1.510(11) . ?
C27' C28' 1.540(11) . ?
C27' H27' 1.0000 . ?
C28' C29' 1.520(12) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' C30' 1.499(13) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' C31' 1.506(12) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' C32' 1.533(11) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C27" C28" 1.526(17) . ?
C27" C32" 1.532(16) . ?
C27" H27" 1.0000 . ?
C28" C29" 1.520(15) . ?
C28" H28E 0.9900 . ?
C28" H28F 0.9900 . ?
C29" C30" 1.504(17) . ?
C29" H29E 0.9900 . ?
C29" H29F 0.9900 . ?
C30" C31" 1.511(17) . ?
C30" H30E 0.9900 . ?
C30" H30F 0.9900 . ?
C31" C32" 1.525(16) . ?
C31" H31E 0.9900 . ?
C31" H31F 0.9900 . ?
C32" H32E 0.9900 . ?
C32" H32F 0.9900 . ?
C35 C39 1.378(10) . ?
C35 C36 1.57(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O2 1.391(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O2 C38 1.386(15) . ?
C38 C39 1.555(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.434(17) . ?
C40 C43 1.52(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O1 1.350(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O1 C42 1.357(12) . ?
C42 C43 1.445(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
Cl1 Fe1 Cl2 95.17(3) . . ?
Cl1 Fe1 P3 128.04(3) . . ?
Cl2 Fe1 P3 98.41(3) . . ?
Cl1 Fe1 P2 125.17(3) . . ?
Cl2 Fe1 P2 101.59(3) . . ?
P3 Fe1 P2 100.66(3) . . ?
Cl1 Fe1 P1 88.61(3) . . ?
Cl2 Fe1 P1 175.60(3) . . ?
P3 Fe1 P1 77.45(2) . . ?
P2 Fe1 P1 77.93(2) . . ?
C3 P1 C1 102.05(14) . . ?
C3 P1 C5 103.96(13) . . ?
C1 P1 C5 103.86(14) . . ?
C3 P1 Fe1 107.98(9) . . ?
C1 P1 Fe1 108.12(9) . . ?
C5 P1 Fe1 128.02(10) . . ?
C2 C1 P1 113.35(19) . . ?
C2 C1 H1A 108.9 . . ?
P1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
P1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 P2 114.89(19) . . ?
C1 C2 H2A 108.5 . . ?
P2 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
P2 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 P1 112.10(18) . . ?
C4 C3 H3A 109.2 . . ?
P1 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
P1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 P3 112.93(19) . . ?
C3 C4 H4A 109.0 . . ?
P3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
P3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C7 110.2(3) . . ?
C6 C5 C8 108.5(3) . . ?
C7 C5 C8 109.7(3) . . ?
C6 C5 P1 108.1(2) . . ?
C7 C5 P1 112.4(2) . . ?
C8 C5 P1 107.9(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 109.7(3) . . ?
C10 C9 P2 110.9(2) . . ?
C14 C9 P2 114.1(2) . . ?
C10 C9 H9 107.3 . . ?
C14 C9 H9 107.3 . . ?
P2 C9 H9 107.3 . . ?
C9 C10 C11 111.3(3) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 112.0(4) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 110.9(3) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 110.9(4) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.0 . . ?
C9 C14 C13 110.3(3) . . ?
C9 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C9 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C2 P2 C15' 100.25(13) . . ?
C2 P2 C15 100.25(13) . . ?
C2 P2 C9 105.44(14) . . ?
C15' P2 C9 105.52(13) . . ?
C15 P2 C9 105.52(13) . . ?
C2 P2 Fe1 111.54(9) . . ?
C15' P2 Fe1 118.07(9) . . ?
C15 P2 Fe1 118.07(9) . . ?
C9 P2 Fe1 114.43(9) . . ?
C16 C15 C20 111.3(8) . . ?
C16 C15 P2 116.8(5) . . ?
C20 C15 P2 113.3(6) . . ?
C16 C15 H15 104.7 . . ?
C20 C15 H15 104.7 . . ?
P2 C15 H15 104.7 . . ?
C15 C16 C17 109.2(9) . . ?
C15 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C18 C17 C16 111.8(11) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 111.8(12) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 111.7(13) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C15 C20 C19 110.4(11) . . ?
C15 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C15 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20' C15' C16' 109.0(7) . . ?
C20' C15' P2 117.6(6) . . ?
C16' C15' P2 111.1(5) . . ?
C20' C15' H15' 106.1 . . ?
C16' C15' H15' 106.1 . . ?
P2 C15' H15' 106.1 . . ?
C17' C16' C15' 111.4(8) . . ?
C17' C16' H16C 109.3 . . ?
C15' C16' H16C 109.3 . . ?
C17' C16' H16D 109.3 . . ?
C15' C16' H16D 109.3 . . ?
H16C C16' H16D 108.0 . . ?
C18' C17' C16' 110.7(9) . . ?
C18' C17' H17C 109.5 . . ?
C16' C17' H17C 109.5 . . ?
C18' C17' H17D 109.5 . . ?
C16' C17' H17D 109.5 . . ?
H17C C17' H17D 108.1 . . ?
C17' C18' C19' 109.0(10) . . ?
C17' C18' H18C 109.9 . . ?
C19' C18' H18C 109.9 . . ?
C17' C18' H18D 109.9 . . ?
C19' C18' H18D 109.9 . . ?
H18C C18' H18D 108.3 . . ?
C18' C19' C20' 112.1(12) . . ?
C18' C19' H19C 109.2 . . ?
C20' C19' H19C 109.2 . . ?
C18' C19' H19D 109.2 . . ?
C20' C19' H19D 109.2 . . ?
H19C C19' H19D 107.9 . . ?
C15' C20' C19' 110.9(10) . . ?
C15' C20' H20C 109.5 . . ?
C19' C20' H20C 109.5 . . ?
C15' C20' H20D 109.5 . . ?
C19' C20' H20D 109.5 . . ?
H20C C20' H20D 108.0 . . ?
C22 C21 C26 110.1(3) . . ?
C22 C21 P3 116.5(3) . . ?
C26 C21 P3 111.6(3) . . ?
C22 C21 H21 106.0 . . ?
C26 C21 H21 106.0 . . ?
P3 C21 H21 106.0 . . ?
C21 C22 C23 111.2(3) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 112.7(4) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 111.3(4) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.9(4) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C21 110.6(4) . . ?
C25 C26 H26A 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26' C21' C22' 108.4(18) . . ?
C26' C21' P3 118.3(15) . . ?
C22' C21' P3 105.2(14) . . ?
C26' C21' H21' 108.2 . . ?
C22' C21' H21' 108.2 . . ?
P3 C21' H21' 108.2 . . ?
C23' C22' C21' 115.8(17) . . ?
C23' C22' H22C 108.3 . . ?
C21' C22' H22C 108.3 . . ?
C23' C22' H22D 108.3 . . ?
C21' C22' H22D 108.3 . . ?
H22C C22' H22D 107.4 . . ?
C24' C23' C22' 110.8(18) . . ?
C24' C23' H23C 109.5 . . ?
C22' C23' H23C 109.5 . . ?
C24' C23' H23D 109.5 . . ?
C22' C23' H23D 109.5 . . ?
H23C C23' H23D 108.1 . . ?
C25' C24' C23' 114.9(19) . . ?
C25' C24' H24C 108.5 . . ?
C23' C24' H24C 108.5 . . ?
C25' C24' H24D 108.5 . . ?
C23' C24' H24D 108.5 . . ?
H24C C24' H24D 107.5 . . ?
C24' C25' C26' 111.3(19) . . ?
C24' C25' H25C 109.4 . . ?
C26' C25' H25C 109.4 . . ?
C24' C25' H25D 109.4 . . ?
C26' C25' H25D 109.4 . . ?
H25C C25' H25D 108.0 . . ?
C21' C26' C25' 116(2) . . ?
C21' C26' H26C 108.3 . . ?
C25' C26' H26C 108.3 . . ?
C21' C26' H26D 108.3 . . ?
C25' C26' H26D 108.3 . . ?
H26C C26' H26D 107.4 . . ?
C27" P3 C4 109.6(7) . . ?
C4 P3 C27 106.5(4) . . ?
C4 P3 C21 101.91(15) . . ?
C27 P3 C21 104.6(4) . . ?
C4 P3 C21' 104.5(6) . . ?
C4 P3 C27' 99.9(3) . . ?
C21' P3 C27' 97.7(8) . . ?
C27" P3 Fe1 115.4(9) . . ?
C4 P3 Fe1 109.71(9) . . ?
C27 P3 Fe1 116.8(3) . . ?
C21 P3 Fe1 116.06(14) . . ?
C21' P3 Fe1 132.1(7) . . ?
C27' P3 Fe1 108.1(3) . . ?
C32 C27 C28 109.8(9) . . ?
C32 C27 P3 109.8(7) . . ?
C28 C27 P3 115.2(7) . . ?
C32 C27 H27 107.2 . . ?
C28 C27 H27 107.2 . . ?
P3 C27 H27 107.2 . . ?
C27 C28 C29 111.4(8) . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C28 109.6(9) . . ?
C30 C29 H29A 109.7 . . ?
C28 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C29 112.0(8) . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 C32 111.9(8) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C27 C32 C31 110.6(7) . . ?
C27 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32' C27' C28' 110.3(8) . . ?
C32' C27' P3 114.2(6) . . ?
C28' C27' P3 116.5(7) . . ?
C32' C27' H27' 104.9 . . ?
C28' C27' H27' 104.9 . . ?
P3 C27' H27' 104.9 . . ?
C29' C28' C27' 111.8(10) . . ?
C29' C28' H28C 109.3 . . ?
C27' C28' H28C 109.3 . . ?
C29' C28' H28D 109.3 . . ?
C27' C28' H28D 109.3 . . ?
H28C C28' H28D 107.9 . . ?
C30' C29' C28' 112.9(9) . . ?
C30' C29' H29C 109.0 . . ?
C28' C29' H29C 109.0 . . ?
C30' C29' H29D 109.0 . . ?
C28' C29' H29D 109.0 . . ?
H29C C29' H29D 107.8 . . ?
C29' C30' C31' 112.6(8) . . ?
C29' C30' H30C 109.1 . . ?
C31' C30' H30C 109.1 . . ?
C29' C30' H30D 109.1 . . ?
C31' C30' H30D 109.1 . . ?
H30C C30' H30D 107.8 . . ?
C30' C31' C32' 112.1(8) . . ?
C30' C31' H31C 109.2 . . ?
C32' C31' H31C 109.2 . . ?
C30' C31' H31D 109.2 . . ?
C32' C31' H31D 109.2 . . ?
H31C C31' H31D 107.9 . . ?
C27' C32' C31' 113.8(8) . . ?
C27' C32' H32C 108.8 . . ?
C31' C32' H32C 108.8 . . ?
C27' C32' H32D 108.8 . . ?
C31' C32' H32D 108.8 . . ?
H32C C32' H32D 107.7 . . ?
C28" C27" C32" 113.2(18) . . ?
C28" C27" P3 113.6(15) . . ?
C32" C27" P3 107.5(12) . . ?
C28" C27" H27" 107.4 . . ?
C32" C27" H27" 107.4 . . ?
P3 C27" H27" 107.4 . . ?
C29" C28" C27" 111.4(14) . . ?
C29" C28" H28E 109.3 . . ?
C27" C28" H28E 109.3 . . ?
C29" C28" H28F 109.3 . . ?
C27" C28" H28F 109.3 . . ?
H28E C28" H28F 108.0 . . ?
C30" C29" C28" 109.6(15) . . ?
C30" C29" H29E 109.8 . . ?
C28" C29" H29E 109.8 . . ?
C30" C29" H29F 109.8 . . ?
C28" C29" H29F 109.8 . . ?
H29E C29" H29F 108.2 . . ?
C29" C30" C31" 116.2(16) . . ?
C29" C30" H30E 108.2 . . ?
C31" C30" H30E 108.2 . . ?
C29" C30" H30F 108.2 . . ?
C31" C30" H30F 108.2 . . ?
H30E C30" H30F 107.4 . . ?
C30" C31" C32" 111.9(15) . . ?
C30" C31" H31E 109.2 . . ?
C32" C31" H31E 109.2 . . ?
C30" C31" H31F 109.2 . . ?
C32" C31" H31F 109.2 . . ?
H31E C31" H31F 107.9 . . ?
C31" C32" C27" 107.8(14) . . ?
C31" C32" H32E 110.1 . . ?
C27" C32" H32E 110.1 . . ?
C31" C32" H32F 110.1 . . ?
C27" C32" H32F 110.1 . . ?
H32E C32" H32F 108.5 . . ?
C39 C35 C36 103.6(13) . . ?
C39 C35 H35A 111.0 . . ?
C36 C35 H35A 111.0 . . ?
C39 C35 H35B 111.0 . . ?
C36 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
O2 C36 C35 104.0(15) . . ?
O2 C36 H36A 110.9 . . ?
C35 C36 H36A 110.9 . . ?
O2 C36 H36B 110.9 . . ?
C35 C36 H36B 110.9 . . ?
H36A C36 H36B 109.0 . . ?
C38 O2 C36 108.4(14) . . ?
O2 C38 C39 105.6(13) . . ?
O2 C38 H38A 110.6 . . ?
C39 C38 H38A 110.6 . . ?
O2 C38 H38B 110.6 . . ?
C39 C38 H38B 110.6 . . ?
H38A C38 H38B 108.8 . . ?
C35 C39 C38 107.1(12) . . ?
C35 C39 H39A 110.3 . . ?
C38 C39 H39A 110.3 . . ?
C35 C39 H39B 110.3 . . ?
C38 C39 H39B 110.3 . . ?
H39A C39 H39B 108.5 . . ?
C41 C40 C43 103.7(11) . . ?
C41 C40 H40A 111.0 . . ?
C43 C40 H40A 111.0 . . ?
C41 C40 H40B 111.0 . . ?
C43 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
O1 C41 C40 112.8(12) . . ?
O1 C41 H41A 109.0 . . ?
C40 C41 H41A 109.0 . . ?
O1 C41 H41B 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C41 O1 C42 107.8(10) . . ?
O1 C42 C43 112.2(11) . . ?
O1 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
O1 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C42 C43 C40 103.2(11) . . ?
C42 C43 H43A 111.1 . . ?
C40 C43 H43A 111.1 . . ?
C42 C43 H43B 111.1 . . ?
C40 C43 H43B 111.1 . . ?
H43A C43 H43B 109.1 . . ?

_refine_diff_density_max         0.982
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.084


####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1821406'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-09-28 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            'C36.50 H63 Cl Fe P3'
_chemical_formula_weight         686.08

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'
Cl Cl 0.1484 0.1585 '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                   11.2863(4)
_cell_length_b                   28.1832(10)
_cell_length_c                   23.9028(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.2920(10)
_cell_angle_gamma                90
_cell_volume                     7428.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.59

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.631
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   'SADABS (Briker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            235652
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         5.113
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             15070
_reflns_number_gt                10998
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+11.4699P] 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         15070
_refine_ls_number_parameters     959
_refine_ls_number_restraints     798
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.047
_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
Fe1 Fe 0.68198(4) 0.27796(2) 0.67829(2) 0.03095(10) Uani 1 1 d . . . . .
Cl1 Cl 0.56043(7) 0.34179(3) 0.67051(4) 0.04413(19) Uani 1 1 d . . . . .
P1 P 0.63015(8) 0.20827(3) 0.62834(4) 0.0401(2) Uani 1 1 d . . . . .
P2 P 0.83654(8) 0.28129(3) 0.62689(4) 0.03891(19) Uani 1 1 d . . . . .
C1 C 0.7347(4) 0.19686(14) 0.5795(2) 0.0683(13) Uani 1 1 d . . . . .
H1A H 0.7510 0.1624 0.5790 0.082 Uiso 1 1 calc R U . . .
H1B H 0.6943 0.2064 0.5403 0.082 Uiso 1 1 calc R U . . .
C2 C 0.8491(4) 0.22185(13) 0.5955(2) 0.0648(12) Uani 1 1 d . . . . .
H2A H 0.8842 0.2254 0.5612 0.078 Uiso 1 1 calc R U . . .
H2B H 0.9060 0.2024 0.6236 0.078 Uiso 1 1 calc R U . . .
C3 C 0.6386(4) 0.15708(12) 0.67757(16) 0.0520(9) Uani 1 1 d . . . . .
H3A H 0.5574 0.1509 0.6855 0.062 Uiso 1 1 calc R U . . .
H3B H 0.6640 0.1285 0.6592 0.062 Uiso 1 1 calc R U . . .
C4 C 0.7277(3) 0.16656(11) 0.73323(16) 0.0503(9) Uani 1 1 d . . . . .
H4A H 0.8109 0.1601 0.7280 0.060 Uiso 1 1 calc R U . . .
H4B H 0.7110 0.1445 0.7629 0.060 Uiso 1 1 calc R U . . .
C5 C 0.4887(4) 0.19291(13) 0.57812(15) 0.0495(9) Uani 1 1 d . . . . .
C6 C 0.3981(4) 0.22598(17) 0.56607(18) 0.0653(11) Uani 1 1 d . . . . .
H6 H 0.4088 0.2563 0.5839 0.078 Uiso 1 1 calc R U . . .
C7 C 0.2895(4) 0.2152(2) 0.5275(2) 0.0872(16) Uani 1 1 d . . . . .
H7 H 0.2260 0.2379 0.5194 0.105 Uiso 1 1 calc R U . . .
C8 C 0.2757(5) 0.1712(2) 0.5014(2) 0.0829(16) Uani 1 1 d . . . . .
H8 H 0.2021 0.1638 0.4753 0.099 Uiso 1 1 calc R U . . .
C9 C 0.3655(5) 0.13857(18) 0.51239(19) 0.0785(15) Uani 1 1 d . . . . .
H9 H 0.3553 0.1087 0.4936 0.094 Uiso 1 1 calc R U . . .
C10 C 0.4719(4) 0.14876(14) 0.55104(16) 0.0637(11) Uani 1 1 d . . . . .
H10 H 0.5342 0.1255 0.5593 0.076 Uiso 1 1 calc R U . . .
C11 C 0.7872(4) 0.32223(13) 0.56505(15) 0.0521(9) Uani 1 1 d . . . . .
H11 H 0.6978 0.3169 0.5536 0.063 Uiso 1 1 calc R U . . .
C12 C 0.7979(4) 0.37401(13) 0.58394(16) 0.0584(10) Uani 1 1 d . . . . .
H12A H 0.8846 0.3828 0.5955 0.070 Uiso 1 1 calc R U . . .
H12B H 0.7606 0.3782 0.6175 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7341(5) 0.40721(17) 0.5349(2) 0.0839(15) Uani 1 1 d . . . . .
H13A H 0.6454 0.4019 0.5278 0.101 Uiso 1 1 calc R U . . .
H13B H 0.7500 0.4406 0.5469 0.101 Uiso 1 1 calc R U . . .
C14 C 0.7769(5) 0.3988(2) 0.4810(2) 0.0908(16) Uani 1 1 d . . . . .
H14A H 0.8632 0.4082 0.4866 0.109 Uiso 1 1 calc R U . . .
H14B H 0.7295 0.4188 0.4502 0.109 Uiso 1 1 calc R U . . .
C15 C 0.7636(5) 0.3474(2) 0.4631(2) 0.0912(16) Uani 1 1 d . . . . .
H15A H 0.7964 0.3428 0.4282 0.109 Uiso 1 1 calc R U . . .
H15B H 0.6765 0.3388 0.4537 0.109 Uiso 1 1 calc R U . . .
C16 C 0.8304(4) 0.31475(19) 0.51039(18) 0.0764(13) Uani 1 1 d . . . . .
H16A H 0.8167 0.2813 0.4981 0.092 Uiso 1 1 calc R U . . .
H16B H 0.9185 0.3211 0.5172 0.092 Uiso 1 1 calc R U . . .
C17 C 0.9985(3) 0.29208(12) 0.66042(15) 0.0449(8) Uani 1 1 d . . . . .
H17 H 1.0239 0.2637 0.6852 0.054 Uiso 1 1 calc R U . . .
C18 C 1.0148(3) 0.33424(13) 0.70175(15) 0.0474(8) Uani 1 1 d . . . . .
H18A H 0.9583 0.3309 0.7280 0.057 Uiso 1 1 calc R U . . .
H18B H 0.9944 0.3640 0.6797 0.057 Uiso 1 1 calc R U . . .
C19 C 1.1453(3) 0.33721(16) 0.73681(18) 0.0615(11) Uani 1 1 d . . . . .
H19A H 1.1541 0.3660 0.7611 0.074 Uiso 1 1 calc R U . . .
H19B H 1.1623 0.3092 0.7623 0.074 Uiso 1 1 calc R U . . .
C20 C 1.2357(4) 0.33897(16) 0.69893(19) 0.0631(11) Uani 1 1 d . . . . .
H20A H 1.3188 0.3383 0.7229 0.076 Uiso 1 1 calc R U . . .
H20B H 1.2258 0.3691 0.6771 0.076 Uiso 1 1 calc R U . . .
C21 C 1.2191(3) 0.29752(16) 0.65757(19) 0.0615(11) Uani 1 1 d . . . . .
H21A H 1.2385 0.2676 0.6793 0.074 Uiso 1 1 calc R U . . .
H21B H 1.2762 0.3008 0.6316 0.074 Uiso 1 1 calc R U . . .
C22 C 1.0889(3) 0.29487(15) 0.62183(17) 0.0559(10) Uani 1 1 d . . . . .
H22A H 1.0718 0.3233 0.5971 0.067 Uiso 1 1 calc R U . . .
H22B H 1.0803 0.2666 0.5968 0.067 Uiso 1 1 calc R U . . .
P3 P 0.71997(7) 0.22859(3) 0.75862(3) 0.03512(18) Uani 1 1 d D . . . .
C23 C 0.5865(4) 0.22008(16) 0.79358(18) 0.0360(9) Uani 0.767(4) 1 d D U P A 1
H23 H 0.5262 0.2007 0.7662 0.043 Uiso 0.767(4) 1 calc R U P A 1
C24 C 0.6130(4) 0.19240(18) 0.8503(2) 0.0426(10) Uani 0.767(4) 1 d D U P A 1
H24A H 0.6469 0.1609 0.8441 0.051 Uiso 0.767(4) 1 calc R U P A 1
H24B H 0.6745 0.2097 0.8787 0.051 Uiso 0.767(4) 1 calc R U P A 1
C25 C 0.4982(4) 0.18570(17) 0.8742(2) 0.0509(11) Uani 0.767(4) 1 d D U P A 1
H25A H 0.4402 0.1652 0.8480 0.061 Uiso 0.767(4) 1 calc R U P A 1
H25B H 0.5196 0.1698 0.9119 0.061 Uiso 0.767(4) 1 calc R U P A 1
C26 C 0.4390(5) 0.2334(2) 0.8807(2) 0.0501(12) Uani 0.767(4) 1 d D U P A 1
H26A H 0.3635 0.2282 0.8948 0.060 Uiso 0.767(4) 1 calc R U P A 1
H26B H 0.4945 0.2529 0.9093 0.060 Uiso 0.767(4) 1 calc R U P A 1
C27 C 0.4094(4) 0.25955(18) 0.8239(2) 0.0437(12) Uani 0.767(4) 1 d D U P A 1
H27A H 0.3728 0.2907 0.8293 0.052 Uiso 0.767(4) 1 calc R U P A 1
H27B H 0.3495 0.2410 0.7961 0.052 Uiso 0.767(4) 1 calc R U P A 1
C28 C 0.5237(4) 0.26713(14) 0.80010(19) 0.0385(9) Uani 0.767(4) 1 d D U P A 1
H28A H 0.5015 0.2830 0.7624 0.046 Uiso 0.767(4) 1 calc R U P A 1
H28B H 0.5804 0.2881 0.8262 0.046 Uiso 0.767(4) 1 calc R U P A 1
C23' C 0.6131(11) 0.2442(6) 0.8061(5) 0.039(2) Uani 0.233(4) 1 d D U P A 2
H23' H 0.6256 0.2783 0.8172 0.047 Uiso 0.233(4) 1 calc R U P A 2
C24' C 0.6301(14) 0.2141(6) 0.8615(6) 0.044(2) Uani 0.233(4) 1 d D U P A 2
H24C H 0.6215 0.1800 0.8515 0.052 Uiso 0.233(4) 1 calc R U P A 2
H24D H 0.7125 0.2192 0.8851 0.052 Uiso 0.233(4) 1 calc R U P A 2
C25' C 0.5353(12) 0.2281(6) 0.8958(6) 0.049(2) Uani 0.233(4) 1 d D U P A 2
H25C H 0.5425 0.2068 0.9293 0.059 Uiso 0.233(4) 1 calc R U P A 2
H25D H 0.5511 0.2609 0.9102 0.059 Uiso 0.233(4) 1 calc R U P A 2
C26' C 0.4085(14) 0.2249(8) 0.8597(7) 0.051(2) Uani 0.233(4) 1 d D U P A 2
H26C H 0.3882 0.1911 0.8514 0.061 Uiso 0.233(4) 1 calc R U P A 2
H26D H 0.3509 0.2375 0.8820 0.061 Uiso 0.233(4) 1 calc R U P A 2
C27' C 0.3912(15) 0.2513(7) 0.8045(7) 0.045(2) Uani 0.233(4) 1 d D U P A 2
H27C H 0.3962 0.2858 0.8126 0.054 Uiso 0.233(4) 1 calc R U P A 2
H27D H 0.3091 0.2446 0.7816 0.054 Uiso 0.233(4) 1 calc R U P A 2
C28' C 0.4845(11) 0.2386(5) 0.7692(6) 0.043(2) Uani 0.233(4) 1 d D U P A 2
H28C H 0.4744 0.2596 0.7353 0.052 Uiso 0.233(4) 1 calc R U P A 2
H28D H 0.4720 0.2054 0.7555 0.052 Uiso 0.233(4) 1 calc R U P A 2
C29 C 0.8561(3) 0.23132(11) 0.81802(13) 0.0394(7) Uani 1 1 d . . . . .
H29 H 0.8524 0.2039 0.8442 0.047 Uiso 1 1 calc R U . . .
C30 C 0.8611(3) 0.27714(13) 0.85319(15) 0.0501(9) Uani 1 1 d . . . . .
H30A H 0.8627 0.3049 0.8279 0.060 Uiso 1 1 calc R U . . .
H30B H 0.7873 0.2795 0.8692 0.060 Uiso 1 1 calc R U . . .
C31 C 0.9736(4) 0.27807(17) 0.90210(16) 0.0631(11) Uani 1 1 d . . . . .
H31A H 0.9762 0.3086 0.9229 0.076 Uiso 1 1 calc R U . . .
H31B H 0.9676 0.2522 0.9294 0.076 Uiso 1 1 calc R U . . .
C32 C 1.0890(4) 0.27230(18) 0.88074(18) 0.0693(12) Uani 1 1 d . . . . .
H32A H 1.1587 0.2704 0.9137 0.083 Uiso 1 1 calc R U . . .
H32B H 1.1009 0.3003 0.8575 0.083 Uiso 1 1 calc R U . . .
C33 C 1.0836(3) 0.22754(17) 0.84456(18) 0.0631(11) Uani 1 1 d . . . . .
H33A H 1.1576 0.2256 0.8286 0.076 Uiso 1 1 calc R U . . .
H33B H 1.0822 0.1994 0.8692 0.076 Uiso 1 1 calc R U . . .
C34 C 0.9722(3) 0.22675(14) 0.79568(15) 0.0473(8) Uani 1 1 d . . . . .
H34A H 0.9772 0.2532 0.7690 0.057 Uiso 1 1 calc R U . . .
H34B H 0.9706 0.1966 0.7742 0.057 Uiso 1 1 calc R U . . .
Fe2 Fe 0.66393(4) 0.51422(2) 0.82962(2) 0.03014(10) Uani 1 1 d . . . . .
Cl2 Cl 0.71895(8) 0.56499(3) 0.90234(4) 0.0500(2) Uani 1 1 d . . . . .
P4 P 0.59333(7) 0.43920(3) 0.83927(3) 0.03175(17) Uani 1 1 d . . . . .
C35 C 0.4610(3) 0.42655(11) 0.78077(14) 0.0401(7) Uani 1 1 d . . . . .
H35A H 0.4889 0.4167 0.7460 0.048 Uiso 1 1 calc R U . . .
H35B H 0.4127 0.4003 0.7921 0.048 Uiso 1 1 calc R U . . .
C36 C 0.3830(3) 0.47099(12) 0.76821(15) 0.0447(8) Uani 1 1 d . . . . .
H36A H 0.3361 0.4753 0.7985 0.054 Uiso 1 1 calc R U . . .
H36B H 0.3247 0.4672 0.7312 0.054 Uiso 1 1 calc R U . . .
C37 C 0.7023(3) 0.39334(10) 0.82711(14) 0.0375(7) Uani 1 1 d . . . . .
H37A H 0.7579 0.3853 0.8638 0.045 Uiso 1 1 calc R U . . .
H37B H 0.6581 0.3642 0.8117 0.045 Uiso 1 1 calc R U . . .
C38 C 0.7749(3) 0.41219(10) 0.78451(14) 0.0376(7) Uani 1 1 d . . . . .
H38A H 0.7237 0.4117 0.7454 0.045 Uiso 1 1 calc R U . . .
H38B H 0.8460 0.3915 0.7850 0.045 Uiso 1 1 calc R U . . .
C39 C 0.5440(3) 0.41741(10) 0.90297(13) 0.0346(7) Uani 1 1 d . . . . .
C40 C 0.4834(3) 0.37472(12) 0.90487(16) 0.0461(8) Uani 1 1 d . . . . .
H40 H 0.4676 0.3547 0.8721 0.055 Uiso 1 1 calc R U . . .
C41 C 0.4458(3) 0.36091(13) 0.95402(17) 0.0514(9) Uani 1 1 d . . . . .
H41 H 0.4041 0.3317 0.9546 0.062 Uiso 1 1 calc R U . . .
C42 C 0.4687(3) 0.38940(14) 1.00184(17) 0.0543(9) Uani 1 1 d . . . . .
H42 H 0.4423 0.3801 1.0354 0.065 Uiso 1 1 calc R U . . .
C43 C 0.5298(4) 0.43137(13) 1.00084(16) 0.0532(9) Uani 1 1 d . . . . .
H43 H 0.5467 0.4509 1.0340 0.064 Uiso 1 1 calc R U . . .
C44 C 0.5671(3) 0.44553(12) 0.95175(14) 0.0432(8) Uani 1 1 d . . . . .
H44 H 0.6089 0.4748 0.9515 0.052 Uiso 1 1 calc R U . . .
P5 P 0.47893(7) 0.52433(3) 0.76523(3) 0.03590(18) Uani 1 1 d D . . . .
C45 C 0.3687(4) 0.56907(14) 0.78120(18) 0.0376(9) Uani 0.844(4) 1 d D U P B 1
H45 H 0.2868 0.5608 0.7578 0.045 Uiso 0.844(4) 1 calc R U P B 1
C46 C 0.3990(4) 0.61954(14) 0.76532(19) 0.0488(10) Uani 0.844(4) 1 d D U P B 1
H46A H 0.3981 0.6210 0.7239 0.059 Uiso 0.844(4) 1 calc R U P B 1
H46B H 0.4816 0.6279 0.7864 0.059 Uiso 0.844(4) 1 calc R U P B 1
C47 C 0.3082(5) 0.65562(16) 0.7796(2) 0.0602(12) Uani 0.844(4) 1 d D U P B 1
H47A H 0.3335 0.6880 0.7709 0.072 Uiso 0.844(4) 1 calc R U P B 1
H47B H 0.2273 0.6495 0.7550 0.072 Uiso 0.844(4) 1 calc R U P B 1
C48 C 0.2993(5) 0.65333(16) 0.8415(2) 0.0571(11) Uani 0.844(4) 1 d D U P B 1
H48A H 0.2355 0.6754 0.8481 0.068 Uiso 0.844(4) 1 calc R U P B 1
H48B H 0.3773 0.6634 0.8661 0.068 Uiso 0.844(4) 1 calc R U P B 1
C49 C 0.2694(4) 0.60359(15) 0.8577(2) 0.0523(10) Uani 0.844(4) 1 d D U P B 1
H49A H 0.1870 0.5950 0.8364 0.063 Uiso 0.844(4) 1 calc R U P B 1
H49B H 0.2698 0.6024 0.8991 0.063 Uiso 0.844(4) 1 calc R U P B 1
C50 C 0.3614(4) 0.56752(15) 0.84395(18) 0.0445(9) Uani 0.844(4) 1 d D U P B 1
H50A H 0.4424 0.5744 0.8680 0.053 Uiso 0.844(4) 1 calc R U P B 1
H50B H 0.3376 0.5352 0.8535 0.053 Uiso 0.844(4) 1 calc R U P B 1
C45' C 0.4115(18) 0.5844(7) 0.7802(8) 0.043(3) Uani 0.156(4) 1 d D U P B 2
H45' H 0.4624 0.6106 0.7697 0.052 Uiso 0.156(4) 1 calc R U P B 2
C46' C 0.411(2) 0.5873(8) 0.8441(8) 0.048(2) Uani 0.156(4) 1 d D U P B 2
H46C H 0.4960 0.5869 0.8662 0.058 Uiso 0.156(4) 1 calc R U P B 2
H46D H 0.3698 0.5590 0.8552 0.058 Uiso 0.156(4) 1 calc R U P B 2
C47' C 0.348(2) 0.6319(8) 0.8602(9) 0.054(2) Uani 0.156(4) 1 d D U P B 2
H47C H 0.3433 0.6299 0.9010 0.065 Uiso 0.156(4) 1 calc R U P B 2
H47D H 0.3978 0.6601 0.8557 0.065 Uiso 0.156(4) 1 calc R U P B 2
C48' C 0.223(2) 0.6385(9) 0.8245(9) 0.057(3) Uani 0.156(4) 1 d D U P B 2
H48C H 0.1912 0.6698 0.8333 0.068 Uiso 0.156(4) 1 calc R U P B 2
H48D H 0.1690 0.6137 0.8344 0.068 Uiso 0.156(4) 1 calc R U P B 2
C49' C 0.222(2) 0.6359(8) 0.7614(8) 0.057(3) Uani 0.156(4) 1 d D U P B 2
H49C H 0.2654 0.6636 0.7502 0.069 Uiso 0.156(4) 1 calc R U P B 2
H49D H 0.1368 0.6372 0.7394 0.069 Uiso 0.156(4) 1 calc R U P B 2
C50' C 0.2814(17) 0.5901(7) 0.7469(9) 0.049(3) Uani 0.156(4) 1 d D U P B 2
H50C H 0.2330 0.5627 0.7551 0.059 Uiso 0.156(4) 1 calc R U P B 2
H50D H 0.2806 0.5897 0.7054 0.059 Uiso 0.156(4) 1 calc R U P B 2
C51 C 0.4726(3) 0.53255(13) 0.68725(13) 0.0442(8) Uani 1 1 d . . . . .
H51 H 0.3914 0.5459 0.6692 0.053 Uiso 1 1 calc R U . . .
C52 C 0.4897(4) 0.48600(15) 0.65708(15) 0.0589(10) Uani 1 1 d . . . . .
H52A H 0.5674 0.4712 0.6762 0.071 Uiso 1 1 calc R U . . .
H52B H 0.4234 0.4639 0.6603 0.071 Uiso 1 1 calc R U . . .
C53 C 0.4900(5) 0.49397(19) 0.59389(17) 0.0772(14) Uani 1 1 d . . . . .
H53A H 0.5062 0.4634 0.5765 0.093 Uiso 1 1 calc R U . . .
H53B H 0.4089 0.5051 0.5739 0.093 Uiso 1 1 calc R U . . .
C54 C 0.5839(5) 0.5298(2) 0.58544(18) 0.0869(16) Uani 1 1 d . . . . .
H54A H 0.5758 0.5357 0.5440 0.104 Uiso 1 1 calc R U . . .
H54B H 0.6658 0.5167 0.6006 0.104 Uiso 1 1 calc R U . . .
C55 C 0.5702(4) 0.57624(18) 0.61550(17) 0.0732(13) Uani 1 1 d . . . . .
H55A H 0.4933 0.5917 0.5966 0.088 Uiso 1 1 calc R U . . .
H55B H 0.6377 0.5977 0.6122 0.088 Uiso 1 1 calc R U . . .
C56 C 0.5702(3) 0.56817(15) 0.67888(15) 0.0523(9) Uani 1 1 d . . . . .
H56A H 0.5560 0.5988 0.6966 0.063 Uiso 1 1 calc R U . . .
H56B H 0.6508 0.5563 0.6986 0.063 Uiso 1 1 calc R U . . .
P6 P 0.82626(7) 0.47348(3) 0.80369(4) 0.03282(17) Uani 1 1 d D . . . .
C57 C 0.8860(9) 0.4912(3) 0.7393(3) 0.0481(17) Uani 0.658(5) 1 d D U P C 1
H57 H 0.8156 0.4879 0.7062 0.058 Uiso 0.658(5) 1 calc R U P C 1
C58 C 0.9866(6) 0.46217(19) 0.7232(3) 0.0579(14) Uani 0.658(5) 1 d D U P C 1
H58A H 1.0616 0.4663 0.7530 0.069 Uiso 0.658(5) 1 calc R U P C 1
H58B H 0.9641 0.4282 0.7222 0.069 Uiso 0.658(5) 1 calc R U P C 1
C59 C 1.0116(7) 0.4762(2) 0.6657(3) 0.0671(15) Uani 0.658(5) 1 d D U P C 1
H59A H 1.0801 0.4571 0.6580 0.080 Uiso 0.658(5) 1 calc R U P C 1
H59B H 0.9394 0.4690 0.6353 0.080 Uiso 0.658(5) 1 calc R U P C 1
C60 C 1.0417(7) 0.5280(2) 0.6635(3) 0.0624(15) Uani 0.658(5) 1 d D U P C 1
H60A H 1.0499 0.5363 0.6242 0.075 Uiso 0.658(5) 1 calc R U P C 1
H60B H 1.1204 0.5343 0.6899 0.075 Uiso 0.658(5) 1 calc R U P C 1
C61 C 0.9433(7) 0.5590(2) 0.6803(4) 0.0645(15) Uani 0.658(5) 1 d D U P C 1
H61A H 0.8668 0.5559 0.6512 0.077 Uiso 0.658(5) 1 calc R U P C 1
H61B H 0.9686 0.5927 0.6818 0.077 Uiso 0.658(5) 1 calc R U P C 1
C62 C 0.9223(15) 0.5435(3) 0.7395(5) 0.0522(16) Uani 0.658(5) 1 d D U P C 1
H62A H 0.9976 0.5486 0.7689 0.063 Uiso 0.658(5) 1 calc R U P C 1
H62B H 0.8576 0.5633 0.7498 0.063 Uiso 0.658(5) 1 calc R U P C 1
C57' C 0.909(2) 0.4927(6) 0.7503(7) 0.052(2) Uani 0.342(5) 1 d D U P C 2
H57' H 0.9935 0.4809 0.7652 0.062 Uiso 0.342(5) 1 calc R U P C 2
C58' C 0.8729(12) 0.4702(4) 0.6944(5) 0.056(2) Uani 0.342(5) 1 d D U P C 2
H58C H 0.7859 0.4768 0.6789 0.067 Uiso 0.342(5) 1 calc R U P C 2
H58D H 0.8825 0.4354 0.6991 0.067 Uiso 0.342(5) 1 calc R U P C 2
C59' C 0.9461(13) 0.4871(4) 0.6508(5) 0.061(2) Uani 0.342(5) 1 d D U P C 2
H59C H 1.0273 0.4721 0.6596 0.073 Uiso 0.342(5) 1 calc R U P C 2
H59D H 0.9045 0.4770 0.6120 0.073 Uiso 0.342(5) 1 calc R U P C 2
C60' C 0.9600(16) 0.5403(4) 0.6520(5) 0.068(2) Uani 0.342(5) 1 d D U P C 2
H60C H 0.8806 0.5546 0.6346 0.081 Uiso 0.342(5) 1 calc R U P C 2
H60D H 1.0176 0.5490 0.6277 0.081 Uiso 0.342(5) 1 calc R U P C 2
C61' C 1.0039(13) 0.5617(4) 0.7105(5) 0.059(2) Uani 0.342(5) 1 d D U P C 2
H61C H 1.0034 0.5967 0.7075 0.071 Uiso 0.342(5) 1 calc R U P C 2
H61D H 1.0882 0.5514 0.7263 0.071 Uiso 0.342(5) 1 calc R U P C 2
C62' C 0.922(3) 0.5463(6) 0.7505(10) 0.052(2) Uani 0.342(5) 1 d D U P C 2
H62C H 0.9576 0.5572 0.7899 0.062 Uiso 0.342(5) 1 calc R U P C 2
H62D H 0.8415 0.5610 0.7381 0.062 Uiso 0.342(5) 1 calc R U P C 2
C63 C 0.9522(3) 0.46503(12) 0.86769(16) 0.0479(8) Uani 1 1 d . . . . .
H63 H 0.9103 0.4602 0.9001 0.058 Uiso 1 1 calc R U . . .
C64 C 1.0320(4) 0.42129(14) 0.8690(2) 0.0653(11) Uani 1 1 d . . . . .
H64A H 1.0747 0.4229 0.8369 0.078 Uiso 1 1 calc R U . . .
H64B H 0.9802 0.3926 0.8636 0.078 Uiso 1 1 calc R U . . .
C65 C 1.1257(4) 0.41699(17) 0.9256(2) 0.0734(13) Uani 1 1 d . . . . .
H65A H 1.0833 0.4105 0.9570 0.088 Uiso 1 1 calc R U . . .
H65B H 1.1802 0.3899 0.9231 0.088 Uiso 1 1 calc R U . . .
C66 C 1.2000(4) 0.46131(17) 0.93909(19) 0.0680(12) Uani 1 1 d . . . . .
H66A H 1.2561 0.4578 0.9768 0.082 Uiso 1 1 calc R U . . .
H66B H 1.2493 0.4661 0.9099 0.082 Uiso 1 1 calc R U . . .
C67 C 1.1209(4) 0.50328(18) 0.9401(2) 0.0766(14) Uani 1 1 d . . . . .
H67A H 1.1719 0.5321 0.9477 0.092 Uiso 1 1 calc R U . . .
H67B H 1.0776 0.4997 0.9718 0.092 Uiso 1 1 calc R U . . .
C68 C 1.0277(4) 0.50971(14) 0.88362(19) 0.0634(11) Uani 1 1 d . . . . .
H68A H 0.9734 0.5366 0.8874 0.076 Uiso 1 1 calc R U . . .
H68B H 1.0705 0.5175 0.8527 0.076 Uiso 1 1 calc R U . . .
C69 C 0.391(3) 0.3444(12) 0.502(3) 0.161(5) Uani 0.543(9) 1 d D U P D 1
H69A H 0.3746 0.3265 0.4656 0.242 Uiso 0.543(9) 1 calc R U P D 1
H69B H 0.4421 0.3255 0.5316 0.242 Uiso 0.543(9) 1 calc R U P D 1
H69C H 0.4324 0.3741 0.4963 0.242 Uiso 0.543(9) 1 calc R U P D 1
C70 C 0.277(2) 0.3550(7) 0.5179(11) 0.169(4) Uani 0.543(9) 1 d D U P D 1
H70A H 0.2246 0.3267 0.5102 0.203 Uiso 0.543(9) 1 calc R U P D 1
H70B H 0.2943 0.3607 0.5597 0.203 Uiso 0.543(9) 1 calc R U P D 1
C71 C 0.2141(18) 0.3930(6) 0.4913(7) 0.167(4) Uani 0.543(9) 1 d D U P D 1
H71A H 0.1427 0.3829 0.4621 0.201 Uiso 0.543(9) 1 calc R U P D 1
H71B H 0.2660 0.4139 0.4734 0.201 Uiso 0.543(9) 1 calc R U P D 1
C72 C 0.1735(17) 0.4191(5) 0.5470(7) 0.152(4) Uani 0.543(9) 1 d D U P D 1
H72A H 0.1091 0.4015 0.5606 0.182 Uiso 0.543(9) 1 calc R U P D 1
H72B H 0.2432 0.4250 0.5792 0.182 Uiso 0.543(9) 1 calc R U P D 1
C73 C 0.126(2) 0.4651(5) 0.5141(8) 0.162(5) Uani 0.543(9) 1 d D U P D 1
H73A H 0.1842 0.4909 0.5262 0.243 Uiso 0.543(9) 1 calc R U P D 1
H73B H 0.0475 0.4737 0.5225 0.243 Uiso 0.543(9) 1 calc R U P D 1
H73C H 0.1166 0.4598 0.4729 0.243 Uiso 0.543(9) 1 calc R U P D 1
C69' C 0.392(4) 0.3337(15) 0.500(3) 0.158(6) Uani 0.457(9) 1 d D U P D 2
H69D H 0.4554 0.3548 0.4927 0.237 Uiso 0.457(9) 1 calc R U P D 2
H69E H 0.3731 0.3096 0.4703 0.237 Uiso 0.457(9) 1 calc R U P D 2
H69F H 0.4196 0.3182 0.5376 0.237 Uiso 0.457(9) 1 calc R U P D 2
C70' C 0.284(3) 0.3610(8) 0.5014(12) 0.166(4) Uani 0.457(9) 1 d D U P D 2
H70C H 0.2581 0.3755 0.4630 0.199 Uiso 0.457(9) 1 calc R U P D 2
H70D H 0.2201 0.3381 0.5057 0.199 Uiso 0.457(9) 1 calc R U P D 2
C71' C 0.2827(19) 0.3965(7) 0.5406(9) 0.162(4) Uani 0.457(9) 1 d D U P D 2
H71C H 0.3553 0.4171 0.5458 0.194 Uiso 0.457(9) 1 calc R U P D 2
H71D H 0.2725 0.3843 0.5781 0.194 Uiso 0.457(9) 1 calc R U P D 2
C72' C 0.156(2) 0.4237(8) 0.5033(9) 0.168(4) Uani 0.457(9) 1 d D U P D 2
H72C H 0.1690 0.4392 0.4680 0.202 Uiso 0.457(9) 1 calc R U P D 2
H72D H 0.0856 0.4019 0.4940 0.202 Uiso 0.457(9) 1 calc R U P D 2
C73' C 0.144(2) 0.4593(8) 0.5498(10) 0.167(5) Uani 0.457(9) 1 d D U P D 2
H73D H 0.1883 0.4477 0.5870 0.251 Uiso 0.457(9) 1 calc R U P D 2
H73E H 0.0580 0.4633 0.5508 0.251 Uiso 0.457(9) 1 calc R U P D 2
H73F H 0.1775 0.4899 0.5414 0.251 Uiso 0.457(9) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.2459(9) . ?
Fe1 P1 2.3083(9) . ?
Fe1 P3 2.3358(9) . ?
Fe1 P2 2.3397(9) . ?
P1 C5 1.833(4) . ?
P1 C3 1.851(4) . ?
P1 C1 1.855(4) . ?
P2 C2 1.853(4) . ?
P2 C17 1.858(3) . ?
P2 C11 1.864(4) . ?
C1 C2 1.450(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.511(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 P3 1.859(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.369(6) . ?
C5 C10 1.397(5) . ?
C6 C7 1.401(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.353(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.503(5) . ?
C11 C12 1.525(5) . ?
C11 H11 1.0000 . ?
C12 C13 1.552(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.488(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.511(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.526(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.516(5) . ?
C17 C18 1.531(5) . ?
C17 H17 1.0000 . ?
C18 C19 1.534(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.502(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.516(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.536(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
P3 C29 1.859(3) . ?
P3 C23' 1.875(11) . ?
P3 C23 1.887(4) . ?
C23 C28 1.527(5) . ?
C23 C24 1.538(6) . ?
C23 H23 1.0000 . ?
C24 C25 1.534(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.524(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.518(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.532(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C23' C28' 1.538(14) . ?
C23' C24' 1.551(14) . ?
C23' H23' 1.0000 . ?
C24' C25' 1.531(14) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' C26' 1.509(15) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' C27' 1.491(15) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' C28' 1.526(15) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29 C34 1.522(4) . ?
C29 C30 1.535(5) . ?
C29 H29 1.0000 . ?
C30 C31 1.532(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.505(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.523(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.523(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
Fe2 Cl2 2.2351(9) . ?
Fe2 P4 2.2884(9) . ?
Fe2 P5 2.3326(9) . ?
Fe2 P6 2.3542(9) . ?
P4 C39 1.835(3) . ?
P4 C37 1.849(3) . ?
P4 C35 1.850(3) . ?
C35 C36 1.524(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 P5 1.863(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.532(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 P6 1.848(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.388(4) . ?
C39 C40 1.389(4) . ?
C40 C41 1.387(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.372(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
P5 C51 1.865(3) . ?
P5 C45 1.867(4) . ?
P5 C45' 1.920(15) . ?
C45 C50 1.520(6) . ?
C45 C46 1.529(6) . ?
C45 H45 1.0000 . ?
C46 C47 1.532(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.507(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.511(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.538(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C45' C50' 1.522(18) . ?
C45' C46' 1.530(18) . ?
C45' H45' 1.0000 . ?
C46' C47' 1.534(17) . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C47' C48' 1.498(18) . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?
C48' C49' 1.506(18) . ?
C48' H48C 0.9900 . ?
C48' H48D 0.9900 . ?
C49' C50' 1.532(17) . ?
C49' H49C 0.9900 . ?
C49' H49D 0.9900 . ?
C50' H50C 0.9900 . ?
C50' H50D 0.9900 . ?
C51 C52 1.529(5) . ?
C51 C56 1.534(5) . ?
C51 H51 1.0000 . ?
C52 C53 1.528(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.507(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.518(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.532(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
P6 C57' 1.818(12) . ?
P6 C63 1.869(4) . ?
P6 C57 1.875(6) . ?
C57 C58 1.515(10) . ?
C57 C62 1.530(8) . ?
C57 H57 1.0000 . ?
C58 C59 1.513(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.502(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.534(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.548(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C57' C58' 1.457(15) . ?
C57' C62' 1.517(14) . ?
C57' H57' 1.0000 . ?
C58' C59' 1.535(12) . ?
C58' H58C 0.9900 . ?
C58' H58D 0.9900 . ?
C59' C60' 1.506(13) . ?
C59' H59C 0.9900 . ?
C59' H59D 0.9900 . ?
C60' C61' 1.507(13) . ?
C60' H60C 0.9900 . ?
C60' H60D 0.9900 . ?
C61' C62' 1.525(15) . ?
C61' H61C 0.9900 . ?
C61' H61D 0.9900 . ?
C62' H62C 0.9900 . ?
C62' H62D 0.9900 . ?
C63 C68 1.522(5) . ?
C63 C64 1.523(5) . ?
C63 H63 1.0000 . ?
C64 C65 1.533(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.501(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.486(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.535(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.449(19) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.364(19) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.668(17) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.550(15) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C69' C70' 1.442(19) . ?
C69' H69D 0.9800 . ?
C69' H69E 0.9800 . ?
C69' H69F 0.9800 . ?
C70' C71' 1.37(2) . ?
C70' H70C 0.9900 . ?
C70' H70D 0.9900 . ?
C71' C72' 1.700(18) . ?
C71' H71C 0.9900 . ?
C71' H71D 0.9900 . ?
C72' C73' 1.524(17) . ?
C72' H72C 0.9900 . ?
C72' H72D 0.9900 . ?
C73' H73D 0.9800 . ?
C73' H73E 0.9800 . ?
C73' H73F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Fe1 P1 123.76(4) . . ?
Cl1 Fe1 P3 123.18(3) . . ?
P1 Fe1 P3 84.27(3) . . ?
Cl1 Fe1 P2 115.78(4) . . ?
P1 Fe1 P2 84.13(3) . . ?
P3 Fe1 P2 115.38(3) . . ?
C5 P1 C3 98.75(17) . . ?
C5 P1 C1 97.40(19) . . ?
C3 P1 C1 108.1(2) . . ?
C5 P1 Fe1 128.99(13) . . ?
C3 P1 Fe1 111.17(12) . . ?
C1 P1 Fe1 110.35(12) . . ?
C2 P2 C17 99.75(18) . . ?
C2 P2 C11 105.93(19) . . ?
C17 P2 C11 109.93(17) . . ?
C2 P2 Fe1 107.83(12) . . ?
C17 P2 Fe1 123.71(11) . . ?
C11 P2 Fe1 108.13(12) . . ?
C2 C1 P1 113.6(3) . . ?
C2 C1 H1A 108.8 . . ?
P1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 P2 113.9(3) . . ?
C1 C2 H2A 108.8 . . ?
P2 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
P2 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 P1 110.9(2) . . ?
C4 C3 H3A 109.5 . . ?
P1 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 P3 112.6(2) . . ?
C3 C4 H4A 109.1 . . ?
P3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
P3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C10 119.1(4) . . ?
C6 C5 P1 119.0(3) . . ?
C10 C5 P1 121.9(3) . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.4(5) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 119.8(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C5 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
C16 C11 C12 111.8(4) . . ?
C16 C11 P2 120.3(3) . . ?
C12 C11 P2 111.5(2) . . ?
C16 C11 H11 103.7 . . ?
C12 C11 H11 103.7 . . ?
P2 C11 H11 103.7 . . ?
C11 C12 C13 111.0(3) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 112.0(4) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 111.5(4) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.4(4) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 111.1(4) . . ?
C11 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C11 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C22 C17 C18 110.4(3) . . ?
C22 C17 P2 118.3(3) . . ?
C18 C17 P2 112.2(2) . . ?
C22 C17 H17 104.9 . . ?
C18 C17 H17 104.9 . . ?
P2 C17 H17 104.9 . . ?
C17 C18 C19 111.4(3) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 111.6(3) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 111.2(3) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 111.8(3) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C17 C22 C21 110.6(3) . . ?
C17 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C29 P3 C4 101.51(15) . . ?
C29 P3 C23' 93.5(4) . . ?
C4 P3 C23' 119.9(5) . . ?
C29 P3 C23 105.98(17) . . ?
C4 P3 C23 97.04(19) . . ?
C29 P3 Fe1 125.48(11) . . ?
C4 P3 Fe1 107.76(12) . . ?
C23' P3 Fe1 109.2(4) . . ?
C23 P3 Fe1 114.55(13) . . ?
C28 C23 C24 111.0(3) . . ?
C28 C23 P3 111.5(3) . . ?
C24 C23 P3 115.5(3) . . ?
C28 C23 H23 106.0 . . ?
C24 C23 H23 106.0 . . ?
P3 C23 H23 106.0 . . ?
C25 C24 C23 111.7(4) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 110.7(4) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 110.8(4) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 111.0(4) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C23 C28 C27 111.3(4) . . ?
C23 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C23 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28' C23' C24' 111.3(11) . . ?
C28' C23' P3 106.2(9) . . ?
C24' C23' P3 114.2(9) . . ?
C28' C23' H23' 108.3 . . ?
C24' C23' H23' 108.3 . . ?
P3 C23' H23' 108.3 . . ?
C25' C24' C23' 110.1(11) . . ?
C25' C24' H24C 109.6 . . ?
C23' C24' H24C 109.6 . . ?
C25' C24' H24D 109.6 . . ?
C23' C24' H24D 109.6 . . ?
H24C C24' H24D 108.2 . . ?
C26' C25' C24' 111.3(12) . . ?
C26' C25' H25C 109.4 . . ?
C24' C25' H25C 109.4 . . ?
C26' C25' H25D 109.4 . . ?
C24' C25' H25D 109.4 . . ?
H25C C25' H25D 108.0 . . ?
C27' C26' C25' 114.0(13) . . ?
C27' C26' H26C 108.8 . . ?
C25' C26' H26C 108.8 . . ?
C27' C26' H26D 108.8 . . ?
C25' C26' H26D 108.8 . . ?
H26C C26' H26D 107.6 . . ?
C26' C27' C28' 113.4(13) . . ?
C26' C27' H27C 108.9 . . ?
C28' C27' H27C 108.9 . . ?
C26' C27' H27D 108.9 . . ?
C28' C27' H27D 108.9 . . ?
H27C C27' H27D 107.7 . . ?
C27' C28' C23' 109.7(11) . . ?
C27' C28' H28C 109.7 . . ?
C23' C28' H28C 109.7 . . ?
C27' C28' H28D 109.7 . . ?
C23' C28' H28D 109.7 . . ?
H28C C28' H28D 108.2 . . ?
C34 C29 C30 109.2(3) . . ?
C34 C29 P3 111.2(2) . . ?
C30 C29 P3 112.4(2) . . ?
C34 C29 H29 107.9 . . ?
C30 C29 H29 107.9 . . ?
P3 C29 H29 107.9 . . ?
C31 C30 C29 111.1(3) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C30 112.0(3) . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 110.5(4) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 112.0(3) . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C29 C34 C33 111.2(3) . . ?
C29 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C29 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
Cl2 Fe2 P4 123.93(4) . . ?
Cl2 Fe2 P5 119.76(4) . . ?
P4 Fe2 P5 84.11(3) . . ?
Cl2 Fe2 P6 114.46(4) . . ?
P4 Fe2 P6 83.29(3) . . ?
P5 Fe2 P6 121.56(3) . . ?
C39 P4 C37 103.06(14) . . ?
C39 P4 C35 102.94(15) . . ?
C37 P4 C35 101.72(15) . . ?
C39 P4 Fe2 124.51(10) . . ?
C37 P4 Fe2 111.87(10) . . ?
C35 P4 Fe2 110.13(11) . . ?
C36 C35 P4 109.3(2) . . ?
C36 C35 H35A 109.8 . . ?
P4 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
P4 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
C35 C36 P5 110.8(2) . . ?
C35 C36 H36A 109.5 . . ?
P5 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
P5 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 P4 109.3(2) . . ?
C38 C37 H37A 109.8 . . ?
P4 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
P4 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
C37 C38 P6 110.1(2) . . ?
C37 C38 H38A 109.6 . . ?
P6 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
P6 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
C44 C39 C40 118.2(3) . . ?
C44 C39 P4 118.0(2) . . ?
C40 C39 P4 123.7(3) . . ?
C41 C40 C39 120.8(3) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C39 120.6(3) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
C36 P5 C51 103.86(16) . . ?
C36 P5 C45 96.85(17) . . ?
C51 P5 C45 103.60(17) . . ?
C36 P5 C45' 116.6(7) . . ?
C51 P5 C45' 98.3(6) . . ?
C36 P5 Fe2 108.79(11) . . ?
C51 P5 Fe2 120.87(11) . . ?
C45 P5 Fe2 119.30(14) . . ?
C45' P5 Fe2 108.6(6) . . ?
C50 C45 C46 109.5(3) . . ?
C50 C45 P5 111.1(3) . . ?
C46 C45 P5 112.6(3) . . ?
C50 C45 H45 107.8 . . ?
C46 C45 H45 107.8 . . ?
P5 C45 H45 107.8 . . ?
C45 C46 C47 111.5(3) . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C47 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 C46 112.2(4) . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C49 110.9(4) . . ?
C47 C48 H48A 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C48 C49 C50 111.2(4) . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C45 C50 C49 111.9(3) . . ?
C45 C50 H50A 109.2 . . ?
C49 C50 H50A 109.2 . . ?
C45 C50 H50B 109.2 . . ?
C49 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C50' C45' C46' 108.1(15) . . ?
C50' C45' P5 111.8(13) . . ?
C46' C45' P5 108.6(12) . . ?
C50' C45' H45' 109.4 . . ?
C46' C45' H45' 109.4 . . ?
P5 C45' H45' 109.4 . . ?
C45' C46' C47' 113.3(15) . . ?
C45' C46' H46C 108.9 . . ?
C47' C46' H46C 108.9 . . ?
C45' C46' H46D 108.9 . . ?
C47' C46' H46D 108.9 . . ?
H46C C46' H46D 107.7 . . ?
C48' C47' C46' 112.9(16) . . ?
C48' C47' H47C 109.0 . . ?
C46' C47' H47C 109.0 . . ?
C48' C47' H47D 109.0 . . ?
C46' C47' H47D 109.0 . . ?
H47C C47' H47D 107.8 . . ?
C47' C48' C49' 111.9(17) . . ?
C47' C48' H48C 109.2 . . ?
C49' C48' H48C 109.2 . . ?
C47' C48' H48D 109.2 . . ?
C49' C48' H48D 109.2 . . ?
H48C C48' H48D 107.9 . . ?
C48' C49' C50' 110.9(15) . . ?
C48' C49' H49C 109.5 . . ?
C50' C49' H49C 109.5 . . ?
C48' C49' H49D 109.5 . . ?
C50' C49' H49D 109.5 . . ?
H49C C49' H49D 108.0 . . ?
C45' C50' C49' 113.1(15) . . ?
C45' C50' H50C 109.0 . . ?
C49' C50' H50C 109.0 . . ?
C45' C50' H50D 109.0 . . ?
C49' C50' H50D 109.0 . . ?
H50C C50' H50D 107.8 . . ?
C52 C51 C56 109.5(3) . . ?
C52 C51 P5 112.5(2) . . ?
C56 C51 P5 109.6(2) . . ?
C52 C51 H51 108.4 . . ?
C56 C51 H51 108.4 . . ?
P5 C51 H51 108.4 . . ?
C53 C52 C51 111.6(3) . . ?
C53 C52 H52A 109.3 . . ?
C51 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C52 112.4(4) . . ?
C54 C53 H53A 109.1 . . ?
C52 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C52 C53 H53B 109.1 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 C55 111.7(4) . . ?
C53 C54 H54A 109.3 . . ?
C55 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
C55 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C54 C55 C56 111.2(4) . . ?
C54 C55 H55A 109.4 . . ?
C56 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
C56 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C55 C56 C51 112.2(3) . . ?
C55 C56 H56A 109.2 . . ?
C51 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
C51 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C57' P6 C38 106.6(5) . . ?
C57' P6 C63 101.4(7) . . ?
C38 P6 C63 103.17(15) . . ?
C38 P6 C57 101.2(3) . . ?
C63 P6 C57 111.2(3) . . ?
C57' P6 Fe2 125.8(7) . . ?
C38 P6 Fe2 107.49(10) . . ?
C63 P6 Fe2 110.23(12) . . ?
C57 P6 Fe2 121.5(3) . . ?
C58 C57 C62 107.9(7) . . ?
C58 C57 P6 119.0(6) . . ?
C62 C57 P6 113.4(5) . . ?
C58 C57 H57 105.1 . . ?
C62 C57 H57 105.1 . . ?
P6 C57 H57 105.1 . . ?
C59 C58 C57 112.6(6) . . ?
C59 C58 H58A 109.1 . . ?
C57 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C57 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C60 C59 C58 111.9(5) . . ?
C60 C59 H59A 109.2 . . ?
C58 C59 H59A 109.2 . . ?
C60 C59 H59B 109.2 . . ?
C58 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
C59 C60 C61 111.3(5) . . ?
C59 C60 H60A 109.4 . . ?
C61 C60 H60A 109.4 . . ?
C59 C60 H60B 109.4 . . ?
C61 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
C60 C61 C62 109.8(7) . . ?
C60 C61 H61A 109.7 . . ?
C62 C61 H61A 109.7 . . ?
C60 C61 H61B 109.7 . . ?
C62 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C57 C62 C61 111.2(6) . . ?
C57 C62 H62A 109.4 . . ?
C61 C62 H62A 109.4 . . ?
C57 C62 H62B 109.4 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C58' C57' C62' 116.4(14) . . ?
C58' C57' P6 115.4(10) . . ?
C62' C57' P6 111.1(10) . . ?
C58' C57' H57' 104.1 . . ?
C62' C57' H57' 104.1 . . ?
P6 C57' H57' 104.1 . . ?
C57' C58' C59' 113.6(10) . . ?
C57' C58' H58C 108.8 . . ?
C59' C58' H58C 108.8 . . ?
C57' C58' H58D 108.8 . . ?
C59' C58' H58D 108.8 . . ?
H58C C58' H58D 107.7 . . ?
C60' C59' C58' 111.4(10) . . ?
C60' C59' H59C 109.3 . . ?
C58' C59' H59C 109.3 . . ?
C60' C59' H59D 109.3 . . ?
C58' C59' H59D 109.3 . . ?
H59C C59' H59D 108.0 . . ?
C59' C60' C61' 115.4(10) . . ?
C59' C60' H60C 108.4 . . ?
C61' C60' H60C 108.4 . . ?
C59' C60' H60D 108.4 . . ?
C61' C60' H60D 108.4 . . ?
H60C C60' H60D 107.5 . . ?
C60' C61' C62' 110.1(13) . . ?
C60' C61' H61C 109.6 . . ?
C62' C61' H61C 109.6 . . ?
C60' C61' H61D 109.6 . . ?
C62' C61' H61D 109.6 . . ?
H61C C61' H61D 108.1 . . ?
C57' C62' C61' 110.8(12) . . ?
C57' C62' H62C 109.5 . . ?
C61' C62' H62C 109.5 . . ?
C57' C62' H62D 109.5 . . ?
C61' C62' H62D 109.5 . . ?
H62C C62' H62D 108.1 . . ?
C68 C63 C64 111.6(3) . . ?
C68 C63 P6 112.8(3) . . ?
C64 C63 P6 117.6(3) . . ?
C68 C63 H63 104.4 . . ?
C64 C63 H63 104.4 . . ?
P6 C63 H63 104.4 . . ?
C63 C64 C65 112.1(4) . . ?
C63 C64 H64A 109.2 . . ?
C65 C64 H64A 109.2 . . ?
C63 C64 H64B 109.2 . . ?
C65 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C66 C65 C64 111.9(4) . . ?
C66 C65 H65A 109.2 . . ?
C64 C65 H65A 109.2 . . ?
C66 C65 H65B 109.2 . . ?
C64 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C67 C66 C65 110.8(4) . . ?
C67 C66 H66A 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C66 C67 C68 112.4(4) . . ?
C66 C67 H67A 109.1 . . ?
C68 C67 H67A 109.1 . . ?
C66 C67 H67B 109.1 . . ?
C68 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
C63 C68 C67 111.4(4) . . ?
C63 C68 H68A 109.4 . . ?
C67 C68 H68A 109.4 . . ?
C63 C68 H68B 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C69 116(3) . . ?
C71 C70 H70A 108.3 . . ?
C69 C70 H70A 108.3 . . ?
C71 C70 H70B 108.3 . . ?
C69 C70 H70B 108.3 . . ?
H70A C70 H70B 107.4 . . ?
C70 C71 C72 100.3(15) . . ?
C70 C71 H71A 111.7 . . ?
C72 C71 H71A 111.7 . . ?
C70 C71 H71B 111.7 . . ?
C72 C71 H71B 111.7 . . ?
H71A C71 H71B 109.5 . . ?
C73 C72 C71 95.1(12) . . ?
C73 C72 H72A 112.7 . . ?
C71 C72 H72A 112.7 . . ?
C73 C72 H72B 112.7 . . ?
C71 C72 H72B 112.7 . . ?
H72A C72 H72B 110.2 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70' C69' H69D 109.5 . . ?
C70' C69' H69E 109.5 . . ?
H69D C69' H69E 109.5 . . ?
C70' C69' H69F 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C71' C70' C69' 122(3) . . ?
C71' C70' H70C 106.8 . . ?
C69' C70' H70C 106.8 . . ?
C71' C70' H70D 106.8 . . ?
C69' C70' H70D 106.8 . . ?
H70C C70' H70D 106.7 . . ?
C70' C71' C72' 95.8(17) . . ?
C70' C71' H71C 112.6 . . ?
C72' C71' H71C 112.6 . . ?
C70' C71' H71D 112.6 . . ?
C72' C71' H71D 112.6 . . ?
H71C C71' H71D 110.1 . . ?
C73' C72' C71' 96.3(14) . . ?
C73' C72' H72C 112.5 . . ?
C71' C72' H72C 112.5 . . ?
C73' C72' H72D 112.5 . . ?
C71' C72' H72D 112.5 . . ?
H72C C72' H72D 110.0 . . ?
C72' C73' H73D 109.5 . . ?
C72' C73' H73E 109.5 . . ?
H73D C73' H73E 109.5 . . ?
C72' C73' H73F 109.5 . . ?
H73D C73' H73F 109.5 . . ?
H73E C73' H73F 109.5 . . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.061


