# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_take122
_audit_block_doi                 10.5517/ccdc.csd.cc20nf7c
_database_code_depnum_ccdc_archive 'CCDC 1866672'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT04168G 2018
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2019-01-09 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            'C40 H34 Fe N3 O P2'
_chemical_formula_weight         690.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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                   9.785(2)
_cell_length_b                   12.336(2)
_cell_length_c                   14.142(3)
_cell_angle_alpha                92.154(4)
_cell_angle_beta                 103.057(5)
_cell_angle_gamma                101.480(5)
_cell_volume                     1623.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    4558
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             718
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.601
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            25884
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.037
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7445
_reflns_number_gt                5634
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+2.3506P] 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         7445
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1474(3) 0.5117(2) 0.1217(2) 0.0201(6) Uani 1 1 d . . . . .
H1 H 0.0779 0.5398 0.1520 0.024 Uiso 1 1 calc R U . . .
H1A H 0.1160 0.5127 0.0502 0.024 Uiso 1 1 calc R U . . .
C2 C 0.1540(3) 0.3953(2) 0.14784(19) 0.0179(6) Uani 1 1 d . . . . .
C3 C 0.0377(3) 0.3125(2) 0.1511(2) 0.0200(6) Uani 1 1 d . . . . .
H3 H -0.0560 0.3276 0.1363 0.024 Uiso 1 1 calc R U . . .
C4 C 0.0554(3) 0.2058(2) 0.1761(2) 0.0211(6) Uani 1 1 d . . . . .
H4 H -0.0252 0.1493 0.1782 0.025 Uiso 1 1 calc R U . . .
C5 C 0.1931(3) 0.1845(2) 0.19769(19) 0.0204(6) Uani 1 1 d . . . . .
C6 C 0.2326(3) 0.0818(2) 0.2264(2) 0.0246(6) Uani 1 1 d . . . . .
H6 H 0.1591 0.0198 0.2296 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3710(3) 0.0708(2) 0.2490(2) 0.0243(6) Uani 1 1 d . . . . .
H7 H 0.3915 0.0013 0.2674 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4883(3) 0.1613(2) 0.24604(19) 0.0194(6) Uani 1 1 d . . . . .
C9 C 0.6345(3) 0.1606(2) 0.27059(19) 0.0223(6) Uani 1 1 d . . . . .
H9 H 0.6661 0.0953 0.2909 0.027 Uiso 1 1 calc R U . . .
C10 C 0.7341(3) 0.2574(2) 0.26495(19) 0.0207(6) Uani 1 1 d . . . . .
H10 H 0.8339 0.2581 0.2830 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6889(3) 0.3522(2) 0.23335(19) 0.0186(6) Uani 1 1 d . . . . .
C12 C 0.4497(3) 0.2607(2) 0.21501(19) 0.0178(6) Uani 1 1 d . . . . .
C13 C 0.3077(3) 0.2725(2) 0.19206(18) 0.0172(6) Uani 1 1 d . . . . .
C14 C 0.7848(3) 0.4613(2) 0.2236(2) 0.0208(6) Uani 1 1 d . . . . .
H14 H 0.8072 0.4617 0.1587 0.025 Uiso 1 1 calc R U . . .
H14A H 0.8759 0.4745 0.2743 0.025 Uiso 1 1 calc R U . . .
C15 C 0.3270(3) 0.7185(2) 0.09394(18) 0.0176(6) Uani 1 1 d . . . . .
C16 C 0.4341(3) 0.7489(2) 0.04318(19) 0.0204(6) Uani 1 1 d . . . . .
H16 H 0.5072 0.7077 0.0467 0.024 Uiso 1 1 calc R U . . .
C17 C 0.4333(3) 0.8394(2) -0.0124(2) 0.0246(6) Uani 1 1 d . . . . .
H17 H 0.5059 0.8599 -0.0470 0.030 Uiso 1 1 calc R U . . .
C18 C 0.3284(3) 0.8995(2) -0.0176(2) 0.0249(6) Uani 1 1 d . . . . .
H18 H 0.3278 0.9606 -0.0565 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2228(3) 0.8710(2) 0.0339(2) 0.0260(6) Uani 1 1 d . . . . .
H19 H 0.1510 0.9133 0.0312 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2231(3) 0.7804(2) 0.0892(2) 0.0231(6) Uani 1 1 d . . . . .
H20 H 0.1509 0.7609 0.1243 0.028 Uiso 1 1 calc R U . . .
C21 C 0.3249(3) 0.6638(2) 0.2852(2) 0.0225(6) Uani 1 1 d . . . . .
C22 C 0.4082(4) 0.7689(3) 0.3204(2) 0.0353(8) Uani 1 1 d . . . . .
H22 H 0.4594 0.8117 0.2800 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4166(5) 0.8114(3) 0.4145(3) 0.0531(11) Uani 1 1 d . . . . .
H23 H 0.4730 0.8833 0.4382 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3423(5) 0.7484(4) 0.4739(3) 0.0548(12) Uani 1 1 d . . . . .
H24 H 0.3480 0.7775 0.5381 0.066 Uiso 1 1 calc R U . . .
C25 C 0.2606(4) 0.6442(4) 0.4400(2) 0.0427(9) Uani 1 1 d . . . . .
H25 H 0.2110 0.6012 0.4811 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2506(3) 0.6019(3) 0.3462(2) 0.0312(7) Uani 1 1 d . . . . .
H26 H 0.1929 0.5304 0.3229 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7696(3) 0.6928(2) 0.19274(19) 0.0184(6) Uani 1 1 d . . . . .
C28 C 0.7805(3) 0.7975(2) 0.2383(2) 0.0266(7) Uani 1 1 d . . . . .
H28 H 0.7546 0.8035 0.2988 0.032 Uiso 1 1 calc R U . . .
C29 C 0.8287(4) 0.8930(3) 0.1961(3) 0.0343(8) Uani 1 1 d . . . . .
H29 H 0.8341 0.9638 0.2273 0.041 Uiso 1 1 calc R U . . .
C30 C 0.8686(3) 0.8856(3) 0.1093(2) 0.0295(7) Uani 1 1 d . . . . .
H30 H 0.9047 0.9511 0.0818 0.035 Uiso 1 1 calc R U . . .
C31 C 0.8565(3) 0.7836(3) 0.0625(2) 0.0248(6) Uani 1 1 d . . . . .
H31 H 0.8820 0.7787 0.0017 0.030 Uiso 1 1 calc R U . . .
C32 C 0.8073(3) 0.6876(2) 0.1034(2) 0.0216(6) Uani 1 1 d . . . . .
H32 H 0.7990 0.6173 0.0702 0.026 Uiso 1 1 calc R U . . .
C33 C 0.7367(3) 0.6057(2) 0.37127(19) 0.0212(6) Uani 1 1 d . . . . .
C34 C 0.6345(3) 0.5979(3) 0.4261(2) 0.0260(7) Uani 1 1 d . . . . .
H34 H 0.5358 0.5709 0.3956 0.031 Uiso 1 1 calc R U . . .
C35 C 0.6764(4) 0.6298(3) 0.5261(2) 0.0332(8) Uani 1 1 d . . . . .
H35 H 0.6063 0.6259 0.5633 0.040 Uiso 1 1 calc R U . . .
C36 C 0.8191(4) 0.6667(3) 0.5703(2) 0.0418(9) Uani 1 1 d . . . . .
H36 H 0.8473 0.6886 0.6382 0.050 Uiso 1 1 calc R U . . .
C37 C 0.9223(4) 0.6725(4) 0.5172(2) 0.0476(10) Uani 1 1 d . . . . .
H37 H 1.0211 0.6967 0.5488 0.057 Uiso 1 1 calc R U . . .
C38 C 0.8813(3) 0.6429(3) 0.4179(2) 0.0356(8) Uani 1 1 d . . . . .
H38 H 0.9522 0.6480 0.3812 0.043 Uiso 1 1 calc R U . . .
C39 C 0.8977(10) 1.0201(8) 0.4264(9) 0.151(4) Uani 1 1 d . . . . .
H39 H 0.8995 1.1006 0.4323 0.181 Uiso 1 1 calc R U . . .
H39A H 0.8365 0.9900 0.3613 0.181 Uiso 1 1 calc R U . . .
C40 C 1.0430(8) 1.0079(7) 0.4275(5) 0.108(2) Uani 1 1 d . . . . .
H40 H 1.0326 0.9316 0.3983 0.129 Uiso 1 1 calc R U . . .
H40A H 1.0750 1.0583 0.3802 0.129 Uiso 1 1 calc R U . . .
O1 O 1.164(2) 1.0237(14) 0.5109(9) 0.394(10) Uani 1 1 d . . . . .
P1 P 0.33048(7) 0.60032(6) 0.16760(5) 0.01561(15) Uani 1 1 d . . . . .
P2 P 0.68074(7) 0.56891(6) 0.23922(5) 0.01596(15) Uani 1 1 d . . . . .
N1 N 0.2915(2) 0.37787(18) 0.16761(15) 0.0166(5) Uani 1 1 d . . . . .
N2 N 0.5472(2) 0.35591(18) 0.20756(15) 0.0168(5) Uani 1 1 d . . . . .
N3 N 0.4915(2) 0.49532(19) 0.03814(15) 0.0164(5) Uani 1 1 d . . . . .
Fe1 Fe 0.46535(4) 0.48082(3) 0.16497(3) 0.01439(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.506(4) . ?
C1 P1 1.862(3) . ?
C1 H1 0.9900 . ?
C1 H1A 0.9900 . ?
C2 N1 1.373(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.409(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(4) . ?
C4 H4 0.9500 . ?
C5 C13 1.415(4) . ?
C5 C6 1.443(4) . ?
C6 C7 1.355(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.442(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(4) . ?
C8 C12 1.411(4) . ?
C9 C10 1.401(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 N2 1.362(4) . ?
C11 C14 1.510(4) . ?
C12 N2 1.382(3) . ?
C12 C13 1.392(4) . ?
C13 N1 1.387(3) . ?
C14 P2 1.862(3) . ?
C14 H14 0.9900 . ?
C14 H14A 0.9900 . ?
C15 C20 1.380(4) . ?
C15 C16 1.400(4) . ?
C15 P1 1.824(3) . ?
C16 C17 1.391(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.394(4) . ?
C21 C26 1.402(4) . ?
C21 P1 1.828(3) . ?
C22 C23 1.390(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.395(4) . ?
C27 C32 1.396(4) . ?
C27 P2 1.825(3) . ?
C28 C29 1.387(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.370(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.389(4) . ?
C33 C38 1.394(4) . ?
C33 P2 1.835(3) . ?
C34 C35 1.397(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.370(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 O1 1.262(15) 2_776 ?
C39 C40 1.456(10) . ?
C39 H39 0.9900 . ?
C39 H39A 0.9900 . ?
C40 O1 1.448(15) . ?
C40 H40 0.9900 . ?
C40 H40A 0.9900 . ?
O1 C39 1.262(15) 2_776 ?
P1 Fe1 2.1699(9) . ?
P2 Fe1 2.1744(9) . ?
N1 Fe1 1.918(2) . ?
N2 Fe1 1.929(2) . ?
N3 N3 1.135(4) 2_665 ?
N3 Fe1 1.878(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 P1 107.75(19) . . ?
C2 C1 H1 110.2 . . ?
P1 C1 H1 110.2 . . ?
C2 C1 H1A 110.2 . . ?
P1 C1 H1A 110.2 . . ?
H1 C1 H1A 108.5 . . ?
N1 C2 C3 122.0(3) . . ?
N1 C2 C1 112.4(2) . . ?
C3 C2 C1 125.6(2) . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C13 117.3(3) . . ?
C4 C5 C6 126.8(3) . . ?
C13 C5 C6 115.9(3) . . ?
C7 C6 C5 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 122.0(3) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C9 C8 C12 117.1(3) . . ?
C9 C8 C7 127.0(3) . . ?
C12 C8 C7 115.9(3) . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
N2 C11 C10 121.9(3) . . ?
N2 C11 C14 112.1(2) . . ?
C10 C11 C14 126.0(3) . . ?
N2 C12 C13 113.7(2) . . ?
N2 C12 C8 124.0(2) . . ?
C13 C12 C8 122.3(2) . . ?
N1 C13 C12 113.9(2) . . ?
N1 C13 C5 124.4(3) . . ?
C12 C13 C5 121.7(2) . . ?
C11 C14 P2 105.31(19) . . ?
C11 C14 H14 110.7 . . ?
P2 C14 H14 110.7 . . ?
C11 C14 H14A 110.7 . . ?
P2 C14 H14A 110.7 . . ?
H14 C14 H14A 108.8 . . ?
C20 C15 C16 119.2(2) . . ?
C20 C15 P1 121.4(2) . . ?
C16 C15 P1 119.4(2) . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C15 C20 C19 120.8(3) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C26 119.0(3) . . ?
C22 C21 P1 120.4(2) . . ?
C26 C21 P1 120.2(2) . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 C32 117.9(3) . . ?
C28 C27 P2 120.0(2) . . ?
C32 C27 P2 121.3(2) . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C34 C33 C38 119.0(3) . . ?
C34 C33 P2 120.1(2) . . ?
C38 C33 P2 121.0(2) . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C38 119.7(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C33 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
O1 C39 C40 119.8(14) 2_776 . ?
O1 C39 H39 107.4 2_776 . ?
C40 C39 H39 107.4 . . ?
O1 C39 H39A 107.4 2_776 . ?
C40 C39 H39A 107.4 . . ?
H39 C39 H39A 106.9 . . ?
O1 C40 C39 127.4(8) . . ?
O1 C40 H40 105.5 . . ?
C39 C40 H40 105.5 . . ?
O1 C40 H40A 105.5 . . ?
C39 C40 H40A 105.5 . . ?
H40 C40 H40A 106.0 . . ?
C39 O1 C40 99.8(15) 2_776 . ?
C15 P1 C21 100.87(13) . . ?
C15 P1 C1 103.23(12) . . ?
C21 P1 C1 103.88(13) . . ?
C15 P1 Fe1 125.41(10) . . ?
C21 P1 Fe1 118.83(9) . . ?
C1 P1 Fe1 101.79(9) . . ?
C27 P2 C33 101.79(13) . . ?
C27 P2 C14 105.44(13) . . ?
C33 P2 C14 101.98(13) . . ?
C27 P2 Fe1 121.08(9) . . ?
C33 P2 Fe1 123.22(10) . . ?
C14 P2 Fe1 100.42(9) . . ?
C2 N1 C13 116.3(2) . . ?
C2 N1 Fe1 128.17(18) . . ?
C13 N1 Fe1 115.49(18) . . ?
C11 N2 C12 117.0(2) . . ?
C11 N2 Fe1 127.53(18) . . ?
C12 N2 Fe1 115.48(18) . . ?
N3 N3 Fe1 179.3(3) 2_665 . ?
N3 Fe1 N1 112.53(9) . . ?
N3 Fe1 N2 104.71(10) . . ?
N1 Fe1 N2 81.39(10) . . ?
N3 Fe1 P1 98.55(7) . . ?
N1 Fe1 P1 82.21(7) . . ?
N2 Fe1 P1 155.33(7) . . ?
N3 Fe1 P2 95.92(7) . . ?
N1 Fe1 P2 149.42(7) . . ?
N2 Fe1 P2 80.70(7) . . ?
P1 Fe1 P2 105.21(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 N1 -19.5(3) . . . . ?
P1 C1 C2 C3 161.3(2) . . . . ?
N1 C2 C3 C4 0.7(4) . . . . ?
C1 C2 C3 C4 179.7(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C13 -0.6(4) . . . . ?
C3 C4 C5 C6 178.7(3) . . . . ?
C4 C5 C6 C7 -177.8(3) . . . . ?
C13 C5 C6 C7 1.6(4) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C6 C7 C8 C9 177.8(3) . . . . ?
C6 C7 C8 C12 -2.1(4) . . . . ?
C12 C8 C9 C10 1.1(4) . . . . ?
C7 C8 C9 C10 -178.8(3) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
C9 C10 C11 N2 0.7(4) . . . . ?
C9 C10 C11 C14 -179.7(3) . . . . ?
C9 C8 C12 N2 0.1(4) . . . . ?
C7 C8 C12 N2 -180.0(2) . . . . ?
C9 C8 C12 C13 -177.6(3) . . . . ?
C7 C8 C12 C13 2.3(4) . . . . ?
N2 C12 C13 N1 -0.9(3) . . . . ?
C8 C12 C13 N1 177.0(2) . . . . ?
N2 C12 C13 C5 -178.6(2) . . . . ?
C8 C12 C13 C5 -0.6(4) . . . . ?
C4 C5 C13 N1 0.7(4) . . . . ?
C6 C5 C13 N1 -178.7(2) . . . . ?
C4 C5 C13 C12 178.1(3) . . . . ?
C6 C5 C13 C12 -1.3(4) . . . . ?
N2 C11 C14 P2 26.8(3) . . . . ?
C10 C11 C14 P2 -152.8(2) . . . . ?
C20 C15 C16 C17 -1.1(4) . . . . ?
P1 C15 C16 C17 -179.4(2) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
C16 C15 C20 C19 0.9(4) . . . . ?
P1 C15 C20 C19 179.1(2) . . . . ?
C18 C19 C20 C15 0.2(4) . . . . ?
C26 C21 C22 C23 -0.2(5) . . . . ?
P1 C21 C22 C23 -172.4(3) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C24 C25 C26 C21 0.9(5) . . . . ?
C22 C21 C26 C25 -0.4(5) . . . . ?
P1 C21 C26 C25 171.8(2) . . . . ?
C32 C27 C28 C29 -0.7(4) . . . . ?
P2 C27 C28 C29 -170.6(2) . . . . ?
C27 C28 C29 C30 -1.0(5) . . . . ?
C28 C29 C30 C31 2.2(5) . . . . ?
C29 C30 C31 C32 -1.5(5) . . . . ?
C30 C31 C32 C27 -0.2(4) . . . . ?
C28 C27 C32 C31 1.3(4) . . . . ?
P2 C27 C32 C31 171.1(2) . . . . ?
C38 C33 C34 C35 1.6(5) . . . . ?
P2 C33 C34 C35 -177.6(2) . . . . ?
C33 C34 C35 C36 -1.3(5) . . . . ?
C34 C35 C36 C37 -0.2(6) . . . . ?
C35 C36 C37 C38 1.4(6) . . . . ?
C36 C37 C38 C33 -1.0(6) . . . . ?
C34 C33 C38 C37 -0.4(5) . . . . ?
P2 C33 C38 C37 178.7(3) . . . . ?
O1 C39 C40 O1 -47(2) 2_776 . . . ?
C39 C40 O1 C39 40.0(19) . . . 2_776 ?
C20 C15 P1 C21 -52.3(3) . . . . ?
C16 C15 P1 C21 126.0(2) . . . . ?
C20 C15 P1 C1 54.9(3) . . . . ?
C16 C15 P1 C1 -126.8(2) . . . . ?
C20 C15 P1 Fe1 170.07(19) . . . . ?
C16 C15 P1 Fe1 -11.7(3) . . . . ?
C22 C21 P1 C15 -42.9(3) . . . . ?
C26 C21 P1 C15 145.0(2) . . . . ?
C22 C21 P1 C1 -149.6(2) . . . . ?
C26 C21 P1 C1 38.3(3) . . . . ?
C22 C21 P1 Fe1 98.3(2) . . . . ?
C26 C21 P1 Fe1 -73.8(3) . . . . ?
C2 C1 P1 C15 158.81(19) . . . . ?
C2 C1 P1 C21 -96.3(2) . . . . ?
C2 C1 P1 Fe1 27.73(19) . . . . ?
C28 C27 P2 C33 -37.1(3) . . . . ?
C32 C27 P2 C33 153.3(2) . . . . ?
C28 C27 P2 C14 -143.2(2) . . . . ?
C32 C27 P2 C14 47.1(3) . . . . ?
C28 C27 P2 Fe1 104.1(2) . . . . ?
C32 C27 P2 Fe1 -65.5(3) . . . . ?
C34 C33 P2 C27 127.0(2) . . . . ?
C38 C33 P2 C27 -52.2(3) . . . . ?
C34 C33 P2 C14 -124.2(2) . . . . ?
C38 C33 P2 C14 56.6(3) . . . . ?
C34 C33 P2 Fe1 -13.1(3) . . . . ?
C38 C33 P2 Fe1 167.8(2) . . . . ?
C11 C14 P2 C27 -163.75(18) . . . . ?
C11 C14 P2 C33 90.27(19) . . . . ?
C11 C14 P2 Fe1 -37.22(18) . . . . ?
C3 C2 N1 C13 -0.6(4) . . . . ?
C1 C2 N1 C13 -179.8(2) . . . . ?
C3 C2 N1 Fe1 179.0(2) . . . . ?
C1 C2 N1 Fe1 -0.2(3) . . . . ?
C12 C13 N1 C2 -177.6(2) . . . . ?
C5 C13 N1 C2 -0.1(4) . . . . ?
C12 C13 N1 Fe1 2.7(3) . . . . ?
C5 C13 N1 Fe1 -179.7(2) . . . . ?
C10 C11 N2 C12 0.5(4) . . . . ?
C14 C11 N2 C12 -179.2(2) . . . . ?
C10 C11 N2 Fe1 178.5(2) . . . . ?
C14 C11 N2 Fe1 -1.1(3) . . . . ?
C13 C12 N2 C11 177.0(2) . . . . ?
C8 C12 N2 C11 -0.9(4) . . . . ?
C13 C12 N2 Fe1 -1.3(3) . . . . ?
C8 C12 N2 Fe1 -179.2(2) . . . . ?

_refine_diff_density_max         0.916
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_take63
_audit_block_doi                 10.5517/ccdc.csd.cc20nf8d
_database_code_depnum_ccdc_archive 'CCDC 1866673'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT04168G 2018
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2019-01-09 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            'C38 H30 Cl2 Fe N2 P2'
_chemical_formula_weight         703.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.0414(19)
_cell_length_b                   20.358(3)
_cell_length_c                   14.058(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.348(3)
_cell_angle_gamma                90
_cell_volume                     3289.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    113
_cell_measurement_reflns_used    10080
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   0.871
_exptl_transmission_factor_max   0.895
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.749
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  "Rigaku XtaLAB P200'"
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27703
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.025
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        .
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7477
_reflns_number_gt                6485
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    "ORTEP3 for windows'"
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+1.7142P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         7477
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.66416(2) 0.33731(2) 0.36256(2) 0.01330(6) Uani 1 1 d . . . . .
Cl1 Cl 0.51605(3) 0.36142(2) 0.21982(2) 0.01892(8) Uani 1 1 d . . . . .
Cl2 Cl 0.82160(3) 0.27978(2) 0.35000(3) 0.01844(8) Uani 1 1 d . . . . .
P1 P 0.55742(3) 0.23255(2) 0.41480(3) 0.01332(8) Uani 1 1 d . . . . .
P2 P 0.96540(3) 0.44233(2) 0.30763(3) 0.01496(8) Uani 1 1 d . . . . .
N1 N 0.65053(9) 0.36112(6) 0.50605(8) 0.0129(2) Uani 1 1 d . . . . .
N2 N 0.71675(10) 0.44269(6) 0.38247(8) 0.0132(2) Uani 1 1 d . . . . .
C12 C 0.68376(11) 0.47040(7) 0.45817(10) 0.0135(3) Uani 1 1 d . . . . .
C13 C 0.65107(11) 0.42656(7) 0.52547(10) 0.0135(3) Uani 1 1 d . . . . .
C2 C 0.62842(12) 0.31868(7) 0.57095(10) 0.0147(3) Uani 1 1 d . . . . .
C5 C 0.62233(12) 0.45220(7) 0.60823(10) 0.0163(3) Uani 1 1 d . . . . .
C21 C 0.40526(12) 0.24545(7) 0.40718(10) 0.0160(3) Uani 1 1 d . . . . .
C33 C 1.00538(12) 0.40801(7) 0.20199(10) 0.0169(3) Uani 1 1 d . . . . .
C1 C 0.63481(12) 0.24713(7) 0.54796(10) 0.0156(3) Uani 1 1 d . . . . .
H1 H 0.5995 0.2213 0.5892 0.019 Uiso 1 1 calc R U . . .
H1A H 0.7155 0.2338 0.5625 0.019 Uiso 1 1 calc R U . . .
C11 C 0.75291(12) 0.48246(7) 0.32196(10) 0.0156(3) Uani 1 1 d . . . . .
C8 C 0.68387(12) 0.53849(7) 0.47491(10) 0.0162(3) Uani 1 1 d . . . . .
C14 C 0.80348(12) 0.45135(7) 0.24823(10) 0.0160(3) Uani 1 1 d . . . . .
H14 H 0.7882 0.4785 0.1890 0.019 Uiso 1 1 calc R U . . .
H14A H 0.7685 0.4086 0.2289 0.019 Uiso 1 1 calc R U . . .
C15 C 0.57395(12) 0.14350(7) 0.41024(10) 0.0151(3) Uani 1 1 d . . . . .
C16 C 0.68616(13) 0.11904(7) 0.42502(11) 0.0194(3) Uani 1 1 d . . . . .
H16 H 0.7482 0.1480 0.4339 0.023 Uiso 1 1 calc R U . . .
C10 C 0.75150(13) 0.55153(7) 0.33192(11) 0.0188(3) Uani 1 1 d . . . . .
H10 H 0.7743 0.5782 0.2874 0.023 Uiso 1 1 calc R U . . .
C20 C 0.48098(13) 0.09954(7) 0.39306(10) 0.0184(3) Uani 1 1 d . . . . .
H20 H 0.4058 0.1152 0.3827 0.022 Uiso 1 1 calc R U . . .
C27 C 1.00843(12) 0.52886(7) 0.30613(11) 0.0171(3) Uani 1 1 d . . . . .
C3 C 0.60038(13) 0.34042(7) 0.65586(10) 0.0189(3) Uani 1 1 d . . . . .
H3 H 0.5855 0.3102 0.7001 0.023 Uiso 1 1 calc R U . . .
C26 C 0.36373(13) 0.24331(7) 0.49001(11) 0.0200(3) Uani 1 1 d . . . . .
H26 H 0.4137 0.2324 0.5523 0.024 Uiso 1 1 calc R U . . .
C31 C 1.06265(13) 0.62892(8) 0.40236(12) 0.0259(3) Uani 1 1 d . . . . .
H31 H 1.0787 0.6508 0.4630 0.031 Uiso 1 1 calc R U . . .
C6 C 0.62143(12) 0.52187(7) 0.62224(11) 0.0189(3) Uani 1 1 d . . . . .
H6 H 0.6004 0.5389 0.6758 0.023 Uiso 1 1 calc R U . . .
C22 C 0.32811(13) 0.26088(8) 0.31426(11) 0.0221(3) Uani 1 1 d . . . . .
H22 H 0.3549 0.2631 0.2588 0.027 Uiso 1 1 calc R U . . .
C17 C 0.70575(14) 0.05183(8) 0.42657(12) 0.0232(3) Uani 1 1 d . . . . .
H17 H 0.7811 0.0358 0.4391 0.028 Uiso 1 1 calc R U . . .
C32 C 1.03803(13) 0.56187(8) 0.39658(11) 0.0208(3) Uani 1 1 d . . . . .
H32 H 1.0415 0.5388 0.4545 0.025 Uiso 1 1 calc R U . . .
C9 C 0.71673(13) 0.57921(7) 0.40686(11) 0.0198(3) Uani 1 1 d . . . . .
H9 H 0.7148 0.6247 0.4129 0.024 Uiso 1 1 calc R U . . .
C4 C 0.59515(13) 0.40659(8) 0.67310(10) 0.0199(3) Uani 1 1 d . . . . .
H4 H 0.5736 0.4213 0.7277 0.024 Uiso 1 1 calc R U . . .
C7 C 0.65083(13) 0.56326(7) 0.55831(11) 0.0194(3) Uani 1 1 d . . . . .
H7 H 0.6496 0.6084 0.5685 0.023 Uiso 1 1 calc R U . . .
C19 C 0.50087(14) 0.03232(7) 0.39150(11) 0.0216(3) Uani 1 1 d . . . . .
H19 H 0.4386 0.0032 0.3783 0.026 Uiso 1 1 calc R U . . .
C18 C 0.61276(14) 0.00846(7) 0.40944(11) 0.0230(3) Uani 1 1 d . . . . .
H18 H 0.6258 -0.0366 0.4100 0.028 Uiso 1 1 calc R U . . .
C28 C 1.00630(14) 0.56449(8) 0.22024(11) 0.0240(3) Uani 1 1 d . . . . .
H28 H 0.9849 0.5437 0.1585 0.029 Uiso 1 1 calc R U . . .
C30 C 1.06295(15) 0.66266(8) 0.31690(13) 0.0282(4) Uani 1 1 d . . . . .
H30 H 1.0815 0.7071 0.3204 0.034 Uiso 1 1 calc R U . . .
C25 C 0.24737(14) 0.25761(8) 0.47910(13) 0.0262(3) Uani 1 1 d . . . . .
H25 H 0.2206 0.2573 0.5347 0.031 Uiso 1 1 calc R U . . .
C34 C 0.93882(14) 0.35855(9) 0.14358(12) 0.0277(4) Uani 1 1 d . . . . .
H34 H 0.8712 0.3443 0.1563 0.033 Uiso 1 1 calc R U . . .
C29 C 1.03581(16) 0.63049(8) 0.22672(13) 0.0313(4) Uani 1 1 d . . . . .
H29 H 1.0373 0.6532 0.1697 0.038 Uiso 1 1 calc R U . . .
C24 C 0.17140(14) 0.27218(8) 0.38647(14) 0.0285(4) Uani 1 1 d . . . . .
H24 H 0.0938 0.2814 0.3797 0.034 Uiso 1 1 calc R U . . .
C38 C 1.10836(16) 0.42601(9) 0.18379(15) 0.0334(4) Uani 1 1 d . . . . .
H38 H 1.1561 0.4574 0.2240 0.040 Uiso 1 1 calc R U . . .
C23 C 0.21123(14) 0.27306(8) 0.30387(13) 0.0285(4) Uani 1 1 d . . . . .
H23 H 0.1599 0.2818 0.2412 0.034 Uiso 1 1 calc R U . . .
C36 C 1.0714(2) 0.35106(10) 0.04653(14) 0.0415(5) Uani 1 1 d . . . . .
H36 H 1.0916 0.3336 -0.0072 0.050 Uiso 1 1 calc R U . . .
C35 C 0.97229(16) 0.33030(10) 0.06671(13) 0.0351(4) Uani 1 1 d . . . . .
H35 H 0.9273 0.2971 0.0286 0.042 Uiso 1 1 calc R U . . .
C37 C 1.1408(2) 0.39790(10) 0.10655(18) 0.0474(6) Uani 1 1 d . . . . .
H37 H 1.2099 0.4107 0.0951 0.057 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 2.1280(12) . ?
Fe1 N2 2.2308(12) . ?
Fe1 Cl2 2.2795(5) . ?
Fe1 Cl1 2.3052(5) . ?
Fe1 P1 2.7023(5) . ?
P1 C21 1.8222(14) . ?
P1 C15 1.8272(15) . ?
P1 C1 1.8495(14) . ?
P2 C33 1.8308(15) . ?
P2 C27 1.8381(15) . ?
P2 C14 1.8873(15) . ?
N1 C2 1.3396(18) . ?
N1 C13 1.3595(18) . ?
N2 C11 1.3377(18) . ?
N2 C12 1.3640(17) . ?
C12 C8 1.4058(19) . ?
C12 C13 1.4384(19) . ?
C13 C5 1.4093(18) . ?
C2 C3 1.4054(19) . ?
C2 C1 1.499(2) . ?
C5 C4 1.407(2) . ?
C5 C6 1.432(2) . ?
C21 C22 1.394(2) . ?
C21 C26 1.398(2) . ?
C33 C38 1.388(2) . ?
C33 C34 1.392(2) . ?
C1 H1 0.9700 . ?
C1 H1A 0.9700 . ?
C11 C10 1.414(2) . ?
C11 C14 1.4910(19) . ?
C8 C9 1.409(2) . ?
C8 C7 1.437(2) . ?
C14 H14 0.9700 . ?
C14 H14A 0.9700 . ?
C15 C16 1.396(2) . ?
C15 C20 1.397(2) . ?
C16 C17 1.388(2) . ?
C16 H16 0.9300 . ?
C10 C9 1.366(2) . ?
C10 H10 0.9300 . ?
C20 C19 1.391(2) . ?
C20 H20 0.9300 . ?
C27 C32 1.387(2) . ?
C27 C28 1.402(2) . ?
C3 C4 1.373(2) . ?
C3 H3 0.9300 . ?
C26 C25 1.394(2) . ?
C26 H26 0.9300 . ?
C31 C30 1.385(2) . ?
C31 C32 1.394(2) . ?
C31 H31 0.9300 . ?
C6 C7 1.354(2) . ?
C6 H6 0.9300 . ?
C22 C23 1.393(2) . ?
C22 H22 0.9300 . ?
C17 C18 1.389(2) . ?
C17 H17 0.9300 . ?
C32 H32 0.9300 . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C19 C18 1.383(2) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C28 C29 1.386(2) . ?
C28 H28 0.9300 . ?
C30 C29 1.377(2) . ?
C30 H30 0.9300 . ?
C25 C24 1.382(2) . ?
C25 H25 0.9300 . ?
C34 C35 1.386(2) . ?
C34 H34 0.9300 . ?
C29 H29 0.9300 . ?
C24 C23 1.382(3) . ?
C24 H24 0.9300 . ?
C38 C37 1.383(3) . ?
C38 H38 0.9300 . ?
C23 H23 0.9300 . ?
C36 C35 1.373(3) . ?
C36 C37 1.378(3) . ?
C36 H36 0.9300 . ?
C35 H35 0.9300 . ?
C37 H37 0.9300 . ?

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 N2 76.19(4) . . ?
N1 Fe1 Cl2 119.44(3) . . ?
N2 Fe1 Cl2 107.00(3) . . ?
N1 Fe1 Cl1 121.22(3) . . ?
N2 Fe1 Cl1 91.23(3) . . ?
Cl2 Fe1 Cl1 119.165(17) . . ?
N1 Fe1 P1 75.21(3) . . ?
N2 Fe1 P1 149.90(3) . . ?
Cl2 Fe1 P1 95.140(17) . . ?
Cl1 Fe1 P1 95.586(16) . . ?
C21 P1 C15 105.02(7) . . ?
C21 P1 C1 103.34(6) . . ?
C15 P1 C1 99.64(6) . . ?
C21 P1 Fe1 114.94(5) . . ?
C15 P1 Fe1 135.06(5) . . ?
C1 P1 Fe1 90.66(5) . . ?
C33 P2 C27 102.31(7) . . ?
C33 P2 C14 99.50(6) . . ?
C27 P2 C14 99.16(6) . . ?
C2 N1 C13 119.03(12) . . ?
C2 N1 Fe1 125.86(9) . . ?
C13 N1 Fe1 114.61(9) . . ?
C11 N2 C12 118.14(12) . . ?
C11 N2 Fe1 129.52(9) . . ?
C12 N2 Fe1 110.96(9) . . ?
N2 C12 C8 123.53(13) . . ?
N2 C12 C13 117.20(12) . . ?
C8 C12 C13 119.24(12) . . ?
N1 C13 C5 122.76(13) . . ?
N1 C13 C12 117.51(12) . . ?
C5 C13 C12 119.73(13) . . ?
N1 C2 C3 121.48(13) . . ?
N1 C2 C1 116.52(12) . . ?
C3 C2 C1 122.00(13) . . ?
C4 C5 C13 116.91(13) . . ?
C4 C5 C6 123.48(13) . . ?
C13 C5 C6 119.61(13) . . ?
C22 C21 C26 118.91(13) . . ?
C22 C21 P1 117.70(11) . . ?
C26 C21 P1 123.33(11) . . ?
C38 C33 C34 118.11(14) . . ?
C38 C33 P2 120.95(12) . . ?
C34 C33 P2 120.67(12) . . ?
C2 C1 P1 109.35(9) . . ?
C2 C1 H1 109.8 . . ?
P1 C1 H1 109.8 . . ?
C2 C1 H1A 109.8 . . ?
P1 C1 H1A 109.8 . . ?
H1 C1 H1A 108.3 . . ?
N2 C11 C10 121.55(13) . . ?
N2 C11 C14 117.57(12) . . ?
C10 C11 C14 120.72(13) . . ?
C12 C8 C9 116.94(13) . . ?
C12 C8 C7 119.73(13) . . ?
C9 C8 C7 123.33(13) . . ?
C11 C14 P2 108.42(9) . . ?
C11 C14 H14 110.0 . . ?
P2 C14 H14 110.0 . . ?
C11 C14 H14A 110.0 . . ?
P2 C14 H14A 110.0 . . ?
H14 C14 H14A 108.4 . . ?
C16 C15 C20 119.17(13) . . ?
C16 C15 P1 117.35(11) . . ?
C20 C15 P1 123.48(11) . . ?
C17 C16 C15 120.43(14) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C9 C10 C11 120.15(13) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C19 C20 C15 120.02(14) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C32 C27 C28 118.18(14) . . ?
C32 C27 P2 116.74(11) . . ?
C28 C27 P2 124.95(11) . . ?
C4 C3 C2 119.61(13) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C25 C26 C21 119.95(14) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C30 C31 C32 119.38(15) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C7 C6 C5 120.72(13) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C23 C22 C21 120.55(15) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C16 C17 C18 119.97(14) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C27 C32 C31 121.31(14) . . ?
C27 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C10 C9 C8 119.58(13) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C3 C4 C5 120.08(13) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C7 C8 120.92(13) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C18 C19 C20 120.39(14) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C18 C17 119.96(14) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C29 C28 C27 120.43(15) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C29 C30 C31 120.11(15) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C24 C25 C26 120.64(15) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C35 C34 C33 120.66(16) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C30 C29 C28 120.49(16) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C25 C24 C23 119.75(15) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C37 C38 C33 120.86(18) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C24 C23 C22 120.15(15) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C35 C36 C37 119.49(16) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C35 C34 120.41(17) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C36 C37 C38 120.33(18) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N2 C12 C8 1.13(19) . . . . ?
Fe1 N2 C12 C8 -166.73(10) . . . . ?
C11 N2 C12 C13 -176.80(12) . . . . ?
Fe1 N2 C12 C13 15.35(14) . . . . ?
C2 N1 C13 C5 -3.98(19) . . . . ?
Fe1 N1 C13 C5 168.41(10) . . . . ?
C2 N1 C13 C12 175.39(12) . . . . ?
Fe1 N1 C13 C12 -12.22(15) . . . . ?
N2 C12 C13 N1 -2.85(18) . . . . ?
C8 C12 C13 N1 179.14(12) . . . . ?
N2 C12 C13 C5 176.54(12) . . . . ?
C8 C12 C13 C5 -1.47(19) . . . . ?
C13 N1 C2 C3 3.10(19) . . . . ?
Fe1 N1 C2 C3 -168.35(10) . . . . ?
C13 N1 C2 C1 -177.10(12) . . . . ?
Fe1 N1 C2 C1 11.45(17) . . . . ?
N1 C13 C5 C4 1.6(2) . . . . ?
C12 C13 C5 C4 -177.80(12) . . . . ?
N1 C13 C5 C6 -178.13(12) . . . . ?
C12 C13 C5 C6 2.51(19) . . . . ?
C15 P1 C21 C22 -98.02(12) . . . . ?
C1 P1 C21 C22 157.98(12) . . . . ?
Fe1 P1 C21 C22 60.90(12) . . . . ?
C15 P1 C21 C26 84.72(13) . . . . ?
C1 P1 C21 C26 -19.28(14) . . . . ?
Fe1 P1 C21 C26 -116.36(12) . . . . ?
C27 P2 C33 C38 40.71(15) . . . . ?
C14 P2 C33 C38 142.34(14) . . . . ?
C27 P2 C33 C34 -145.47(13) . . . . ?
C14 P2 C33 C34 -43.83(14) . . . . ?
N1 C2 C1 P1 -45.54(14) . . . . ?
C3 C2 C1 P1 134.27(12) . . . . ?
C21 P1 C1 C2 -69.66(11) . . . . ?
C15 P1 C1 C2 -177.74(10) . . . . ?
Fe1 P1 C1 C2 46.21(9) . . . . ?
C12 N2 C11 C10 -3.38(19) . . . . ?
Fe1 N2 C11 C10 161.87(10) . . . . ?
C12 N2 C11 C14 172.04(12) . . . . ?
Fe1 N2 C11 C14 -22.71(18) . . . . ?
N2 C12 C8 C9 2.0(2) . . . . ?
C13 C12 C8 C9 179.92(12) . . . . ?
N2 C12 C8 C7 -178.23(12) . . . . ?
C13 C12 C8 C7 -0.35(19) . . . . ?
N2 C11 C14 P2 -90.18(13) . . . . ?
C10 C11 C14 P2 85.28(14) . . . . ?
C33 P2 C14 C11 -177.20(10) . . . . ?
C27 P2 C14 C11 -72.96(11) . . . . ?
C21 P1 C15 C16 -173.64(11) . . . . ?
C1 P1 C15 C16 -66.90(12) . . . . ?
Fe1 P1 C15 C16 33.86(14) . . . . ?
C21 P1 C15 C20 6.28(13) . . . . ?
C1 P1 C15 C20 113.01(12) . . . . ?
Fe1 P1 C15 C20 -146.23(9) . . . . ?
C20 C15 C16 C17 -2.5(2) . . . . ?
P1 C15 C16 C17 177.37(12) . . . . ?
N2 C11 C10 C9 2.4(2) . . . . ?
C14 C11 C10 C9 -172.84(13) . . . . ?
C16 C15 C20 C19 0.4(2) . . . . ?
P1 C15 C20 C19 -179.47(11) . . . . ?
C33 P2 C27 C32 -152.57(11) . . . . ?
C14 P2 C27 C32 105.53(12) . . . . ?
C33 P2 C27 C28 31.68(15) . . . . ?
C14 P2 C27 C28 -70.22(14) . . . . ?
N1 C2 C3 C4 0.1(2) . . . . ?
C1 C2 C3 C4 -179.67(13) . . . . ?
C22 C21 C26 C25 -1.1(2) . . . . ?
P1 C21 C26 C25 176.12(11) . . . . ?
C4 C5 C6 C7 178.59(14) . . . . ?
C13 C5 C6 C7 -1.7(2) . . . . ?
C26 C21 C22 C23 -0.9(2) . . . . ?
P1 C21 C22 C23 -178.28(12) . . . . ?
C15 C16 C17 C18 2.5(2) . . . . ?
C28 C27 C32 C31 1.4(2) . . . . ?
P2 C27 C32 C31 -174.67(12) . . . . ?
C30 C31 C32 C27 -3.1(2) . . . . ?
C11 C10 C9 C8 0.9(2) . . . . ?
C12 C8 C9 C10 -3.0(2) . . . . ?
C7 C8 C9 C10 177.32(14) . . . . ?
C2 C3 C4 C5 -2.6(2) . . . . ?
C13 C5 C4 C3 1.7(2) . . . . ?
C6 C5 C4 C3 -178.59(14) . . . . ?
C5 C6 C7 C8 -0.1(2) . . . . ?
C12 C8 C7 C6 1.2(2) . . . . ?
C9 C8 C7 C6 -179.14(14) . . . . ?
C15 C20 C19 C18 1.7(2) . . . . ?
C20 C19 C18 C17 -1.7(2) . . . . ?
C16 C17 C18 C19 -0.4(2) . . . . ?
C32 C27 C28 C29 1.5(2) . . . . ?
P2 C27 C28 C29 177.21(13) . . . . ?
C32 C31 C30 C29 1.9(3) . . . . ?
C21 C26 C25 C24 1.8(2) . . . . ?
C38 C33 C34 C35 -2.8(2) . . . . ?
P2 C33 C34 C35 -176.77(13) . . . . ?
C31 C30 C29 C28 1.0(3) . . . . ?
C27 C28 C29 C30 -2.7(3) . . . . ?
C26 C25 C24 C23 -0.5(2) . . . . ?
C34 C33 C38 C37 3.2(3) . . . . ?
P2 C33 C38 C37 177.17(15) . . . . ?
C25 C24 C23 C22 -1.6(2) . . . . ?
C21 C22 C23 C24 2.2(2) . . . . ?
C37 C36 C35 C34 3.3(3) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C35 C36 C37 C38 -2.9(3) . . . . ?
C33 C38 C37 C36 -0.4(3) . . . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_take108
_audit_block_doi                 10.5517/ccdc.csd.cc20nf9f
_database_code_depnum_ccdc_archive 'CCDC 1866674'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT04168G 2018
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2019-01-09 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            'C44 H38 Fe N2 P2 Si'
_chemical_formula_weight         740.64

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'
Si Si 0.0817 0.0704 '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                   9.6735(9)
_cell_length_b                   12.1191(8)
_cell_length_c                   17.8980(18)
_cell_angle_alpha                70.273(16)
_cell_angle_beta                 74.867(16)
_cell_angle_gamma                67.391(14)
_cell_volume                     1802.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    4209
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.576
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15450
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.099
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             7732
_reflns_number_gt                5418
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP3 for windows'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0787P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7732
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.33252(5) 0.28365(4) 0.25244(2) 0.01444(13) Uani 1 1 d . . . . .
P1 P 0.42270(8) 0.40172(7) 0.28320(4) 0.01414(17) Uani 1 1 d . . . . .
P2 P 0.12232(9) 0.29223(7) 0.33435(4) 0.01497(18) Uani 1 1 d . . . . .
Si1 Si 0.42543(10) 0.07141(8) 0.28193(5) 0.0194(2) Uani 1 1 d . . . . .
H51 H 0.315(4) 0.015(3) 0.281(2) 0.033(10) Uiso 1 1 d . . . . .
H50 H 0.478(4) 0.000(3) 0.3487(18) 0.022(9) Uiso 1 1 d . . . . .
N2 N 0.2193(3) 0.2786(2) 0.18100(14) 0.0167(5) Uani 1 1 d . . . . .
N1 N 0.4636(3) 0.3237(2) 0.15311(14) 0.0145(5) Uani 1 1 d . . . . .
C27 C 0.0990(3) 0.2104(3) 0.44134(18) 0.0172(6) Uani 1 1 d . . . . .
C15 C 0.4659(3) 0.3635(3) 0.38460(17) 0.0149(6) Uani 1 1 d . . . . .
C2 C 0.5883(3) 0.3585(3) 0.14190(18) 0.0169(6) Uani 1 1 d . . . . .
C11 C 0.0878(3) 0.2488(3) 0.20103(18) 0.0182(6) Uani 1 1 d . . . . .
C13 C 0.4260(3) 0.3151(3) 0.08652(17) 0.0170(6) Uani 1 1 d . . . . .
C14 C 0.0224(4) 0.2315(3) 0.28933(18) 0.0189(7) Uani 1 1 d . . . . .
H14 H 0.0378 0.1426 0.3163 0.023 Uiso 1 1 calc R U . . .
H14A H -0.0876 0.2775 0.2957 0.023 Uiso 1 1 calc R U . . .
C1 C 0.6123(3) 0.3727(3) 0.21729(17) 0.0165(6) Uani 1 1 d . . . . .
H1 H 0.6498 0.4433 0.2047 0.020 Uiso 1 1 calc R U . . .
H1A H 0.6872 0.2965 0.2444 0.020 Uiso 1 1 calc R U . . .
C38 C -0.0990(3) 0.5211(3) 0.27478(18) 0.0210(7) Uani 1 1 d . . . . .
H38 H -0.1069 0.4840 0.2377 0.025 Uiso 1 1 calc R U . . .
C33 C -0.0079(3) 0.4493(3) 0.33507(18) 0.0167(6) Uani 1 1 d . . . . .
C12 C 0.2901(3) 0.2888(3) 0.10195(17) 0.0167(6) Uani 1 1 d . . . . .
C3 C 0.6783(3) 0.3775(3) 0.06679(18) 0.0185(6) Uani 1 1 d . . . . .
H3 H 0.7633 0.4027 0.0604 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6454(4) 0.3602(3) 0.00093(18) 0.0201(7) Uani 1 1 d . . . . .
H4 H 0.7103 0.3693 -0.0492 0.024 Uiso 1 1 calc R U . . .
C28 C 0.2270(4) 0.1471(3) 0.48001(19) 0.0205(7) Uani 1 1 d . . . . .
H28 H 0.3243 0.1473 0.4509 0.025 Uiso 1 1 calc R U . . .
C20 C 0.5707(3) 0.2483(3) 0.41515(18) 0.0190(7) Uani 1 1 d . . . . .
H45 H 0.6276 0.1958 0.3809 0.023 Uiso 1 1 calc R U . . .
C19 C 0.5926(4) 0.2097(3) 0.49505(19) 0.0227(7) Uani 1 1 d . . . . .
H46 H 0.6634 0.1310 0.5151 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3491(3) 0.5723(3) 0.25589(17) 0.0166(6) Uani 1 1 d . . . . .
C34 C 0.0022(4) 0.5069(3) 0.38897(19) 0.0211(7) Uani 1 1 d . . . . .
H34 H 0.0633 0.4597 0.4301 0.025 Uiso 1 1 calc R U . . .
C26 C 0.4239(4) 0.6431(3) 0.26804(18) 0.0212(7) Uani 1 1 d . . . . .
H26 H 0.5123 0.6026 0.2931 0.025 Uiso 1 1 calc R U . . .
C16 C 0.3841(4) 0.4395(3) 0.43654(18) 0.0192(7) Uani 1 1 d . . . . .
H47 H 0.3126 0.5180 0.4171 0.023 Uiso 1 1 calc R U . . .
C5 C 0.5154(4) 0.3293(3) 0.00965(17) 0.0182(6) Uani 1 1 d . . . . .
C37 C -0.1782(4) 0.6468(3) 0.26894(19) 0.0242(7) Uani 1 1 d . . . . .
H37 H -0.2401 0.6944 0.2282 0.029 Uiso 1 1 calc R U . . .
C10 C 0.0286(4) 0.2329(3) 0.14412(19) 0.0220(7) Uani 1 1 d . . . . .
H10 H -0.0623 0.2127 0.1598 0.026 Uiso 1 1 calc R U . . .
C39 C 0.5781(4) 0.0301(3) 0.19496(18) 0.0187(6) Uani 1 1 d . . . . .
C44 C 0.5463(4) 0.0097(3) 0.12944(19) 0.0229(7) Uani 1 1 d . . . . .
H44 H 0.4495 0.0046 0.1321 0.028 Uiso 1 1 calc R U . . .
C29 C 0.2119(4) 0.0837(3) 0.56111(19) 0.0237(7) Uani 1 1 d . . . . .
H29 H 0.2991 0.0413 0.5871 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5104(4) 0.2867(3) 0.54569(19) 0.0254(7) Uani 1 1 d . . . . .
H48 H 0.5254 0.2609 0.6002 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1003(4) 0.2459(3) 0.06350(19) 0.0231(7) Uani 1 1 d . . . . .
H9 H 0.0578 0.2356 0.0251 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2206(3) 0.6331(3) 0.21889(18) 0.0204(7) Uani 1 1 d . . . . .
H22 H 0.1700 0.5863 0.2099 0.024 Uiso 1 1 calc R U . . .
C40 C 0.7233(4) 0.0375(3) 0.18795(19) 0.0215(7) Uani 1 1 d . . . . .
H40 H 0.7488 0.0512 0.2311 0.026 Uiso 1 1 calc R U . . .
C25 C 0.3690(4) 0.7713(3) 0.24363(18) 0.0252(7) Uani 1 1 d . . . . .
H25 H 0.4197 0.8186 0.2519 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4595(4) 0.3128(3) -0.05202(18) 0.0221(7) Uani 1 1 d . . . . .
H6 H 0.5164 0.3197 -0.1044 0.027 Uiso 1 1 calc R U . . .
C24 C 0.2390(4) 0.8308(3) 0.2069(2) 0.0283(8) Uani 1 1 d . . . . .
H24 H 0.2014 0.9188 0.1902 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2352(4) 0.2743(3) 0.04133(19) 0.0219(7) Uani 1 1 d . . . . .
C17 C 0.4067(4) 0.4011(3) 0.51600(19) 0.0233(7) Uani 1 1 d . . . . .
H49 H 0.3506 0.4536 0.5504 0.028 Uiso 1 1 calc R U . . .
C30 C 0.0707(4) 0.0822(3) 0.6042(2) 0.0265(8) Uani 1 1 d . . . . .
H30 H 0.0615 0.0379 0.6593 0.032 Uiso 1 1 calc R U . . .
C32 C -0.0437(4) 0.2102(3) 0.48604(19) 0.0273(8) Uani 1 1 d . . . . .
H32 H -0.1318 0.2547 0.4609 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1647(4) 0.7628(3) 0.1946(2) 0.0273(8) Uani 1 1 d . . . . .
H23 H 0.0759 0.8039 0.1698 0.033 Uiso 1 1 calc R U . . .
C35 C -0.0767(4) 0.6325(3) 0.38263(19) 0.0239(7) Uani 1 1 d . . . . .
H35 H -0.0690 0.6704 0.4193 0.029 Uiso 1 1 calc R U . . .
C43 C 0.6529(4) -0.0034(3) 0.0606(2) 0.0262(8) Uani 1 1 d . . . . .
H43 H 0.6289 -0.0181 0.0174 0.031 Uiso 1 1 calc R U . . .
C41 C 0.8300(4) 0.0251(3) 0.1193(2) 0.0252(7) Uani 1 1 d . . . . .
H41 H 0.9271 0.0301 0.1161 0.030 Uiso 1 1 calc R U . . .
C36 C -0.1669(4) 0.7024(3) 0.3223(2) 0.0262(8) Uani 1 1 d . . . . .
H36 H -0.2205 0.7880 0.3179 0.031 Uiso 1 1 calc R U . . .
C31 C -0.0575(4) 0.1455(4) 0.5666(2) 0.0328(9) Uani 1 1 d . . . . .
H31 H -0.1544 0.1446 0.5960 0.039 Uiso 1 1 calc R U . . .
C42 C 0.7943(4) 0.0053(3) 0.0557(2) 0.0288(8) Uani 1 1 d . . . . .
H42 H 0.8667 -0.0023 0.0086 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3273(4) 0.2874(3) -0.03721(19) 0.0238(7) Uani 1 1 d . . . . .
H7 H 0.2949 0.2780 -0.0798 0.029 Uiso 1 1 calc R U . . .
H52 H 0.456(4) 0.190(3) 0.300(2) 0.031(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.917(2) . ?
Fe1 N1 1.928(2) . ?
Fe1 P2 2.1629(9) . ?
Fe1 P1 2.2032(9) . ?
Fe1 Si1 2.2926(10) . ?
Fe1 H52 1.51(4) . ?
P1 C15 1.834(3) . ?
P1 C21 1.840(3) . ?
P1 C1 1.880(3) . ?
P2 C27 1.835(3) . ?
P2 C33 1.837(3) . ?
P2 C14 1.865(3) . ?
Si1 C39 1.901(3) . ?
Si1 H51 1.47(4) . ?
Si1 H50 1.31(3) . ?
Si1 H52 1.71(3) . ?
N2 C11 1.380(4) . ?
N2 C12 1.388(4) . ?
N1 C2 1.371(4) . ?
N1 C13 1.379(4) . ?
C27 C28 1.399(4) . ?
C27 C32 1.404(4) . ?
C15 C20 1.401(4) . ?
C15 C16 1.404(4) . ?
C2 C3 1.397(4) . ?
C2 C1 1.502(4) . ?
C11 C10 1.388(4) . ?
C11 C14 1.516(4) . ?
C13 C12 1.407(4) . ?
C13 C5 1.415(4) . ?
C14 H14 0.9900 . ?
C14 H14A 0.9900 . ?
C1 H1 0.9900 . ?
C1 H1A 0.9900 . ?
C38 C37 1.399(5) . ?
C38 C33 1.404(4) . ?
C38 H38 0.9500 . ?
C33 C34 1.408(4) . ?
C12 C8 1.411(4) . ?
C3 C4 1.396(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(4) . ?
C4 H4 0.9500 . ?
C28 C29 1.393(4) . ?
C28 H28 0.9500 . ?
C20 C19 1.393(4) . ?
C20 H45 0.9500 . ?
C19 C18 1.396(5) . ?
C19 H46 0.9500 . ?
C21 C22 1.387(4) . ?
C21 C26 1.412(4) . ?
C34 C35 1.395(4) . ?
C34 H34 0.9500 . ?
C26 C25 1.384(5) . ?
C26 H26 0.9500 . ?
C16 C17 1.387(4) . ?
C16 H47 0.9500 . ?
C5 C6 1.447(4) . ?
C37 C36 1.387(5) . ?
C37 H37 0.9500 . ?
C10 C9 1.413(4) . ?
C10 H10 0.9500 . ?
C39 C44 1.405(4) . ?
C39 C40 1.411(4) . ?
C44 C43 1.396(4) . ?
C44 H44 0.9500 . ?
C29 C30 1.386(5) . ?
C29 H29 0.9500 . ?
C18 C17 1.387(5) . ?
C18 H48 0.9500 . ?
C9 C8 1.400(5) . ?
C9 H9 0.9500 . ?
C22 C23 1.400(5) . ?
C22 H22 0.9500 . ?
C40 C41 1.394(4) . ?
C40 H40 0.9500 . ?
C25 C24 1.396(5) . ?
C25 H25 0.9500 . ?
C6 C7 1.368(5) . ?
C6 H6 0.9500 . ?
C24 C23 1.379(5) . ?
C24 H24 0.9500 . ?
C8 C7 1.449(4) . ?
C17 H49 0.9500 . ?
C30 C31 1.391(5) . ?
C30 H30 0.9500 . ?
C32 C31 1.388(5) . ?
C32 H32 0.9500 . ?
C23 H23 0.9500 . ?
C35 C36 1.397(5) . ?
C35 H35 0.9500 . ?
C43 C42 1.390(5) . ?
C43 H43 0.9500 . ?
C41 C42 1.389(5) . ?
C41 H41 0.9500 . ?
C36 H36 0.9500 . ?
C31 H31 0.9500 . ?
C42 H42 0.9500 . ?
C7 H7 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 81.71(10) . . ?
N2 Fe1 P2 82.59(8) . . ?
N1 Fe1 P2 157.62(8) . . ?
N2 Fe1 P1 144.73(8) . . ?
N1 Fe1 P1 80.64(8) . . ?
P2 Fe1 P1 103.75(3) . . ?
N2 Fe1 Si1 87.28(8) . . ?
N1 Fe1 Si1 99.70(8) . . ?
P2 Fe1 Si1 95.38(4) . . ?
P1 Fe1 Si1 125.71(4) . . ?
N2 Fe1 H52 134.8(13) . . ?
N1 Fe1 H52 96.4(13) . . ?
P2 Fe1 H52 106.0(13) . . ?
P1 Fe1 H52 77.5(13) . . ?
Si1 Fe1 H52 48.3(13) . . ?
C15 P1 C21 102.51(13) . . ?
C15 P1 C1 104.88(13) . . ?
C21 P1 C1 101.37(14) . . ?
C15 P1 Fe1 120.33(10) . . ?
C21 P1 Fe1 124.61(10) . . ?
C1 P1 Fe1 99.72(10) . . ?
C27 P2 C33 101.45(14) . . ?
C27 P2 C14 103.60(14) . . ?
C33 P2 C14 103.56(14) . . ?
C27 P2 Fe1 127.25(10) . . ?
C33 P2 Fe1 115.22(10) . . ?
C14 P2 Fe1 103.03(10) . . ?
C39 Si1 Fe1 106.81(10) . . ?
C39 Si1 H51 102.6(13) . . ?
Fe1 Si1 H51 113.4(14) . . ?
C39 Si1 H50 107.7(14) . . ?
Fe1 Si1 H50 124.0(14) . . ?
H51 Si1 H50 100.3(19) . . ?
C39 Si1 H52 104.6(12) . . ?
Fe1 Si1 H52 41.1(12) . . ?
H51 Si1 H52 147.6(18) . . ?
H50 Si1 H52 87.8(18) . . ?
C11 N2 C12 116.6(2) . . ?
C11 N2 Fe1 127.5(2) . . ?
C12 N2 Fe1 115.2(2) . . ?
C2 N1 C13 117.4(2) . . ?
C2 N1 Fe1 127.5(2) . . ?
C13 N1 Fe1 115.1(2) . . ?
C28 C27 C32 118.8(3) . . ?
C28 C27 P2 119.2(2) . . ?
C32 C27 P2 122.0(2) . . ?
C20 C15 C16 118.2(3) . . ?
C20 C15 P1 119.3(2) . . ?
C16 C15 P1 122.0(2) . . ?
N1 C2 C3 121.1(3) . . ?
N1 C2 C1 112.7(2) . . ?
C3 C2 C1 126.3(3) . . ?
N2 C11 C10 121.2(3) . . ?
N2 C11 C14 113.5(3) . . ?
C10 C11 C14 125.2(3) . . ?
N1 C13 C12 113.7(3) . . ?
N1 C13 C5 123.9(3) . . ?
C12 C13 C5 122.4(3) . . ?
C11 C14 P2 107.5(2) . . ?
C11 C14 H14 110.2 . . ?
P2 C14 H14 110.2 . . ?
C11 C14 H14A 110.2 . . ?
P2 C14 H14A 110.2 . . ?
H14 C14 H14A 108.5 . . ?
C2 C1 P1 106.2(2) . . ?
C2 C1 H1 110.5 . . ?
P1 C1 H1 110.5 . . ?
C2 C1 H1A 110.5 . . ?
P1 C1 H1A 110.5 . . ?
H1 C1 H1A 108.7 . . ?
C37 C38 C33 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C38 C33 C34 118.5(3) . . ?
C38 C33 P2 121.5(2) . . ?
C34 C33 P2 119.1(2) . . ?
N2 C12 C13 113.5(3) . . ?
N2 C12 C8 124.8(3) . . ?
C13 C12 C8 121.7(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C19 C20 C15 120.9(3) . . ?
C19 C20 H45 119.5 . . ?
C15 C20 H45 119.5 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H46 120.0 . . ?
C18 C19 H46 120.0 . . ?
C22 C21 C26 119.0(3) . . ?
C22 C21 P1 119.1(2) . . ?
C26 C21 P1 121.8(2) . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C25 C26 C21 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H47 119.6 . . ?
C15 C16 H47 119.6 . . ?
C4 C5 C13 117.1(3) . . ?
C4 C5 C6 127.2(3) . . ?
C13 C5 C6 115.7(3) . . ?
C36 C37 C38 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C44 C39 C40 116.9(3) . . ?
C44 C39 Si1 122.0(2) . . ?
C40 C39 Si1 120.5(2) . . ?
C43 C44 C39 121.9(3) . . ?
C43 C44 H44 119.1 . . ?
C39 C44 H44 119.1 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H48 120.2 . . ?
C19 C18 H48 120.2 . . ?
C8 C9 C10 118.7(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C41 C40 C39 121.6(3) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C7 C6 C5 122.0(3) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C9 C8 C12 117.0(3) . . ?
C9 C8 C7 126.9(3) . . ?
C12 C8 C7 116.1(3) . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H49 119.7 . . ?
C16 C17 H49 119.7 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C32 C27 120.7(3) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C42 C43 C44 119.6(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C41 C42 C43 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C6 C7 C8 122.1(3) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C33 P2 C27 C28 -125.1(3) . . . . ?
C14 P2 C27 C28 127.7(3) . . . . ?
Fe1 P2 C27 C28 9.3(3) . . . . ?
C33 P2 C27 C32 54.2(3) . . . . ?
C14 P2 C27 C32 -53.0(3) . . . . ?
Fe1 P2 C27 C32 -171.3(2) . . . . ?
C21 P1 C15 C20 -157.9(2) . . . . ?
C1 P1 C15 C20 -52.4(3) . . . . ?
Fe1 P1 C15 C20 58.6(3) . . . . ?
C21 P1 C15 C16 30.0(3) . . . . ?
C1 P1 C15 C16 135.5(3) . . . . ?
Fe1 P1 C15 C16 -113.5(2) . . . . ?
C13 N1 C2 C3 -3.6(4) . . . . ?
Fe1 N1 C2 C3 176.1(2) . . . . ?
C13 N1 C2 C1 176.3(2) . . . . ?
Fe1 N1 C2 C1 -4.1(4) . . . . ?
C12 N2 C11 C10 -1.4(4) . . . . ?
Fe1 N2 C11 C10 -171.3(2) . . . . ?
C12 N2 C11 C14 176.4(3) . . . . ?
Fe1 N2 C11 C14 6.5(4) . . . . ?
C2 N1 C13 C12 -175.1(3) . . . . ?
Fe1 N1 C13 C12 5.2(3) . . . . ?
C2 N1 C13 C5 5.8(4) . . . . ?
Fe1 N1 C13 C5 -173.9(2) . . . . ?
N2 C11 C14 P2 12.6(3) . . . . ?
C10 C11 C14 P2 -169.7(3) . . . . ?
C27 P2 C14 C11 -156.6(2) . . . . ?
C33 P2 C14 C11 97.8(2) . . . . ?
Fe1 P2 C14 C11 -22.5(2) . . . . ?
N1 C2 C1 P1 -23.1(3) . . . . ?
C3 C2 C1 P1 156.7(3) . . . . ?
C15 P1 C1 C2 160.3(2) . . . . ?
C21 P1 C1 C2 -93.3(2) . . . . ?
Fe1 P1 C1 C2 35.2(2) . . . . ?
C37 C38 C33 C34 -0.3(5) . . . . ?
C37 C38 C33 P2 -169.4(2) . . . . ?
C27 P2 C33 C38 -140.3(3) . . . . ?
C14 P2 C33 C38 -33.1(3) . . . . ?
Fe1 P2 C33 C38 78.6(3) . . . . ?
C27 P2 C33 C34 50.6(3) . . . . ?
C14 P2 C33 C34 157.8(2) . . . . ?
Fe1 P2 C33 C34 -90.5(2) . . . . ?
C11 N2 C12 C13 -177.9(3) . . . . ?
Fe1 N2 C12 C13 -6.8(3) . . . . ?
C11 N2 C12 C8 1.8(4) . . . . ?
Fe1 N2 C12 C8 173.0(2) . . . . ?
N1 C13 C12 N2 1.0(4) . . . . ?
C5 C13 C12 N2 -179.9(3) . . . . ?
N1 C13 C12 C8 -178.8(3) . . . . ?
C5 C13 C12 C8 0.4(5) . . . . ?
N1 C2 C3 C4 -0.8(5) . . . . ?
C1 C2 C3 C4 179.4(3) . . . . ?
C2 C3 C4 C5 3.3(5) . . . . ?
C32 C27 C28 C29 1.0(5) . . . . ?
P2 C27 C28 C29 -179.6(2) . . . . ?
C16 C15 C20 C19 0.4(4) . . . . ?
P1 C15 C20 C19 -172.0(2) . . . . ?
C15 C20 C19 C18 -0.5(5) . . . . ?
C15 P1 C21 C22 -136.0(2) . . . . ?
C1 P1 C21 C22 115.7(2) . . . . ?
Fe1 P1 C21 C22 5.4(3) . . . . ?
C15 P1 C21 C26 47.1(3) . . . . ?
C1 P1 C21 C26 -61.2(3) . . . . ?
Fe1 P1 C21 C26 -171.53(19) . . . . ?
C38 C33 C34 C35 0.0(5) . . . . ?
P2 C33 C34 C35 169.5(2) . . . . ?
C22 C21 C26 C25 0.3(4) . . . . ?
P1 C21 C26 C25 177.2(2) . . . . ?
C20 C15 C16 C17 -0.1(5) . . . . ?
P1 C15 C16 C17 172.1(2) . . . . ?
C3 C4 C5 C13 -1.2(4) . . . . ?
C3 C4 C5 C6 177.3(3) . . . . ?
N1 C13 C5 C4 -3.4(5) . . . . ?
C12 C13 C5 C4 177.6(3) . . . . ?
N1 C13 C5 C6 177.9(3) . . . . ?
C12 C13 C5 C6 -1.1(4) . . . . ?
C33 C38 C37 C36 0.5(5) . . . . ?
N2 C11 C10 C9 0.2(5) . . . . ?
C14 C11 C10 C9 -177.3(3) . . . . ?
C40 C39 C44 C43 0.3(5) . . . . ?
Si1 C39 C44 C43 170.8(2) . . . . ?
C27 C28 C29 C30 0.3(5) . . . . ?
C20 C19 C18 C17 0.4(5) . . . . ?
C11 C10 C9 C8 0.7(5) . . . . ?
C26 C21 C22 C23 -0.6(4) . . . . ?
P1 C21 C22 C23 -177.6(2) . . . . ?
C44 C39 C40 C41 0.0(5) . . . . ?
Si1 C39 C40 C41 -170.7(2) . . . . ?
C21 C26 C25 C24 0.0(5) . . . . ?
C4 C5 C6 C7 -177.3(3) . . . . ?
C13 C5 C6 C7 1.2(5) . . . . ?
C26 C25 C24 C23 0.0(5) . . . . ?
C10 C9 C8 C12 -0.4(5) . . . . ?
C10 C9 C8 C7 177.9(3) . . . . ?
N2 C12 C8 C9 -0.9(5) . . . . ?
C13 C12 C8 C9 178.8(3) . . . . ?
N2 C12 C8 C7 -179.4(3) . . . . ?
C13 C12 C8 C7 0.3(4) . . . . ?
C19 C18 C17 C16 -0.1(5) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C28 C29 C30 C31 -0.8(5) . . . . ?
C28 C27 C32 C31 -1.8(5) . . . . ?
P2 C27 C32 C31 178.8(3) . . . . ?
C25 C24 C23 C22 -0.3(5) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C39 C44 C43 C42 -0.7(5) . . . . ?
C39 C40 C41 C42 0.2(5) . . . . ?
C38 C37 C36 C35 -0.4(5) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
C27 C32 C31 C30 1.3(5) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
C40 C41 C42 C43 -0.6(5) . . . . ?
C44 C43 C42 C41 0.9(5) . . . . ?
C5 C6 C7 C8 -0.6(5) . . . . ?
C9 C8 C7 C6 -178.5(3) . . . . ?
C12 C8 C7 C6 -0.2(5) . . . . ?

_refine_diff_density_max         1.654
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_take157_a
_audit_block_doi                 10.5517/ccdc.csd.cc20nfgl
_database_code_depnum_ccdc_archive 'CCDC 1866679'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT04168G 2018
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2019-01-09 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            'C82 H122 Fe2 N6 P4'
_chemical_formula_weight         1427.43

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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   26.075(4)
_cell_length_b                   10.1672(15)
_cell_length_c                   28.018(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.366(3)
_cell_angle_gamma                90
_cell_volume                     7415.0(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    7257
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.526
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61623
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.033
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             16798
_reflns_number_gt                10609
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP3 for windows'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+31.1108P] 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         16798
_refine_ls_number_parameters     847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.1849
_refine_ls_wR_factor_gt          0.1480
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.68864(18) 0.8146(4) 0.65503(18) 0.0207(10) Uani 1 1 d . . . . .
H1 H 0.6686 0.8841 0.6376 0.025 Uiso 1 1 calc R U . . .
H1A H 0.7123 0.8572 0.6793 0.025 Uiso 1 1 calc R U . . .
C2 C 0.71876(16) 0.7368(4) 0.62076(16) 0.0178(10) Uani 1 1 d . . . . .
C3 C 0.74416(17) 0.7897(5) 0.58322(17) 0.0224(10) Uani 1 1 d . . . . .
H3 H 0.7423 0.8816 0.5772 0.027 Uiso 1 1 calc R U . . .
C4 C 0.77287(18) 0.7085(5) 0.55367(17) 0.0237(11) Uani 1 1 d . . . . .
H4 H 0.7900 0.7449 0.5277 0.028 Uiso 1 1 calc R U . . .
C5 C 0.77561(17) 0.5740(5) 0.56332(17) 0.0223(10) Uani 1 1 d . . . . .
C6 C 0.80148(18) 0.4758(5) 0.53630(17) 0.0241(11) Uani 1 1 d . . . . .
H6 H 0.8193 0.5025 0.5093 0.029 Uiso 1 1 calc R U . . .
C7 C 0.80115(18) 0.3457(5) 0.54837(17) 0.0251(11) Uani 1 1 d . . . . .
H7 H 0.8183 0.2845 0.5292 0.030 Uiso 1 1 calc R U . . .
C8 C 0.77575(17) 0.2984(5) 0.58908(16) 0.0211(10) Uani 1 1 d . . . . .
C9 C 0.77463(18) 0.1689(5) 0.60574(18) 0.0238(11) Uani 1 1 d . . . . .
H9 H 0.7917 0.1007 0.5898 0.029 Uiso 1 1 calc R U . . .
C10 C 0.74756(17) 0.1419(5) 0.64671(18) 0.0226(10) Uani 1 1 d . . . . .
H10 H 0.7479 0.0549 0.6591 0.027 Uiso 1 1 calc R U . . .
C11 C 0.72053(16) 0.2384(4) 0.66937(17) 0.0171(10) Uani 1 1 d . . . . .
C12 C 0.74952(16) 0.3944(5) 0.61490(15) 0.0163(9) Uani 1 1 d . . . . .
C13 C 0.74929(16) 0.5262(5) 0.60245(16) 0.0171(9) Uani 1 1 d . . . . .
C14 C 0.68620(17) 0.2168(5) 0.70975(17) 0.0192(10) Uani 1 1 d . . . . .
H14 H 0.7062 0.2200 0.7409 0.023 Uiso 1 1 calc R U . . .
H14A H 0.6689 0.1302 0.7066 0.023 Uiso 1 1 calc R U . . .
N1 N 0.72015(13) 0.6051(4) 0.63109(13) 0.0160(8) Uani 1 1 d . . . . .
N2 N 0.72122(13) 0.3658(4) 0.65380(13) 0.0153(8) Uani 1 1 d . . . . .
N3 N 0.73355(13) 0.5286(3) 0.73564(13) 0.0151(8) Uani 1 1 d . . . . .
Fe1 Fe 0.68796(2) 0.51429(6) 0.68172(2) 0.01397(15) Uani 1 1 d . . . . .
P1 P 0.64460(4) 0.70071(12) 0.68459(4) 0.0154(2) Uani 1 1 d . . . . .
P2 P 0.63798(4) 0.35326(11) 0.70526(4) 0.0142(2) Uani 1 1 d . . . . .
C15 C 0.62969(17) 0.7943(5) 0.73918(17) 0.0200(10) Uani 1 1 d . . . . .
H15 H 0.6204 0.8860 0.7292 0.024 Uiso 1 1 calc R U . . .
C16 C 0.67560(18) 0.8024(5) 0.77596(17) 0.0235(11) Uani 1 1 d . . . . .
H16 H 0.6866 0.7124 0.7854 0.028 Uiso 1 1 calc R U . . .
H16A H 0.7047 0.8460 0.7612 0.028 Uiso 1 1 calc R U . . .
C17 C 0.66207(19) 0.8791(5) 0.82043(18) 0.0256(11) Uani 1 1 d . . . . .
H17 H 0.6919 0.8784 0.8440 0.031 Uiso 1 1 calc R U . . .
H17A H 0.6547 0.9717 0.8115 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6157(2) 0.8204(6) 0.84306(19) 0.0336(13) Uani 1 1 d . . . . .
H18 H 0.6064 0.8762 0.8702 0.040 Uiso 1 1 calc R U . . .
H18A H 0.6246 0.7319 0.8557 0.040 Uiso 1 1 calc R U . . .
C19 C 0.56986(19) 0.8099(6) 0.80707(18) 0.0302(12) Uani 1 1 d . . . . .
H19 H 0.5580 0.8993 0.7978 0.036 Uiso 1 1 calc R U . . .
H19A H 0.5413 0.7648 0.8222 0.036 Uiso 1 1 calc R U . . .
C20 C 0.58325(17) 0.7341(5) 0.76241(17) 0.0204(10) Uani 1 1 d . . . . .
H20 H 0.5533 0.7345 0.7390 0.025 Uiso 1 1 calc R U . . .
H20A H 0.5910 0.6415 0.7711 0.025 Uiso 1 1 calc R U . . .
C21 C 0.58373(16) 0.7212(4) 0.64679(16) 0.0170(9) Uani 1 1 d . . . . .
H21 H 0.5581 0.6602 0.6600 0.020 Uiso 1 1 calc R U . . .
C22 C 0.59175(17) 0.6747(5) 0.59548(16) 0.0195(10) Uani 1 1 d . . . . .
H22 H 0.6178 0.7313 0.5813 0.023 Uiso 1 1 calc R U . . .
H22A H 0.6050 0.5835 0.5964 0.023 Uiso 1 1 calc R U . . .
C23 C 0.54194(18) 0.6798(5) 0.56419(18) 0.0250(11) Uani 1 1 d . . . . .
H23 H 0.5488 0.6531 0.5312 0.030 Uiso 1 1 calc R U . . .
H23A H 0.5170 0.6169 0.5766 0.030 Uiso 1 1 calc R U . . .
C24 C 0.51909(18) 0.8167(5) 0.56343(16) 0.0218(10) Uani 1 1 d . . . . .
H24 H 0.4863 0.8167 0.5438 0.026 Uiso 1 1 calc R U . . .
H24A H 0.5429 0.8785 0.5487 0.026 Uiso 1 1 calc R U . . .
C25 C 0.50957(17) 0.8625(5) 0.61417(16) 0.0188(10) Uani 1 1 d . . . . .
H25 H 0.4837 0.8048 0.6280 0.023 Uiso 1 1 calc R U . . .
H25A H 0.4958 0.9533 0.6131 0.023 Uiso 1 1 calc R U . . .
C26 C 0.55933(17) 0.8590(4) 0.64592(16) 0.0175(9) Uani 1 1 d . . . . .
H26 H 0.5519 0.8849 0.6789 0.021 Uiso 1 1 calc R U . . .
H26A H 0.5840 0.9233 0.6339 0.021 Uiso 1 1 calc R U . . .
C27 C 0.60588(16) 0.3519(5) 0.76247(15) 0.0167(9) Uani 1 1 d . . . . .
H27 H 0.5769 0.4159 0.7584 0.020 Uiso 1 1 calc R U . . .
C28 C 0.64199(17) 0.4065(5) 0.80343(15) 0.0182(10) Uani 1 1 d . . . . .
H28 H 0.6706 0.3441 0.8103 0.022 Uiso 1 1 calc R U . . .
H28A H 0.6568 0.4911 0.7934 0.022 Uiso 1 1 calc R U . . .
C29 C 0.61311(18) 0.4274(5) 0.84863(16) 0.0232(11) Uani 1 1 d . . . . .
H29 H 0.5861 0.4949 0.8425 0.028 Uiso 1 1 calc R U . . .
H29A H 0.6372 0.4599 0.8746 0.028 Uiso 1 1 calc R U . . .
C30 C 0.5884(2) 0.2993(6) 0.86429(18) 0.0297(12) Uani 1 1 d . . . . .
H30 H 0.6157 0.2354 0.8741 0.036 Uiso 1 1 calc R U . . .
H30A H 0.5679 0.3166 0.8923 0.036 Uiso 1 1 calc R U . . .
C31 C 0.55376(19) 0.2403(5) 0.82404(17) 0.0279(12) Uani 1 1 d . . . . .
H31 H 0.5237 0.2985 0.8176 0.034 Uiso 1 1 calc R U . . .
H31A H 0.5409 0.1539 0.8344 0.034 Uiso 1 1 calc R U . . .
C32 C 0.58198(19) 0.2224(5) 0.77777(18) 0.0246(11) Uani 1 1 d . . . . .
H32 H 0.6093 0.1553 0.7830 0.030 Uiso 1 1 calc R U . . .
H32A H 0.5575 0.1905 0.7520 0.030 Uiso 1 1 calc R U . . .
C33 C 0.58787(16) 0.2763(4) 0.66322(15) 0.0158(9) Uani 1 1 d . . . . .
H33 H 0.5797 0.1875 0.6761 0.019 Uiso 1 1 calc R U . . .
C34 C 0.60812(17) 0.2568(5) 0.61335(16) 0.0180(10) Uani 1 1 d . . . . .
H34 H 0.6198 0.3426 0.6013 0.022 Uiso 1 1 calc R U . . .
H34A H 0.6382 0.1973 0.6160 0.022 Uiso 1 1 calc R U . . .
C35 C 0.56800(17) 0.1994(5) 0.57723(16) 0.0192(10) Uani 1 1 d . . . . .
H35 H 0.5600 0.1080 0.5865 0.023 Uiso 1 1 calc R U . . .
H35A H 0.5823 0.1967 0.5453 0.023 Uiso 1 1 calc R U . . .
C36 C 0.51852(18) 0.2808(5) 0.57455(16) 0.0197(10) Uani 1 1 d . . . . .
H36 H 0.5254 0.3688 0.5613 0.024 Uiso 1 1 calc R U . . .
H36A H 0.4924 0.2371 0.5529 0.024 Uiso 1 1 calc R U . . .
C37 C 0.49816(17) 0.2951(5) 0.62398(17) 0.0234(11) Uani 1 1 d . . . . .
H37 H 0.4881 0.2075 0.6357 0.028 Uiso 1 1 calc R U . . .
H37A H 0.4671 0.3513 0.6219 0.028 Uiso 1 1 calc R U . . .
C38 C 0.53803(17) 0.3559(5) 0.65967(17) 0.0195(10) Uani 1 1 d . . . . .
H38 H 0.5237 0.3602 0.6916 0.023 Uiso 1 1 calc R U . . .
H38A H 0.5456 0.4468 0.6496 0.023 Uiso 1 1 calc R U . . .
C39 C 0.74396(19) 0.4024(5) 0.35994(17) 0.0249(11) Uani 1 1 d . . . . .
H39 H 0.7333 0.3372 0.3837 0.030 Uiso 1 1 calc R U . . .
H39A H 0.7510 0.3552 0.3301 0.030 Uiso 1 1 calc R U . . .
C40 C 0.7908(2) 0.4726(5) 0.37868(17) 0.0263(11) Uani 1 1 d . . . . .
C41 C 0.8322(2) 0.4144(6) 0.40447(18) 0.0335(13) Uani 1 1 d . . . . .
H41 H 0.8300 0.3246 0.4135 0.040 Uiso 1 1 calc R U . . .
C42 C 0.8767(2) 0.4845(6) 0.41729(19) 0.0390(15) Uani 1 1 d . . . . .
H42 H 0.9046 0.4429 0.4346 0.047 Uiso 1 1 calc R U . . .
C43 C 0.8799(2) 0.6175(6) 0.40438(19) 0.0345(13) Uani 1 1 d . . . . .
C44 C 0.9223(2) 0.7051(7) 0.4136(2) 0.0427(15) Uani 1 1 d . . . . .
H44 H 0.9533 0.6711 0.4283 0.051 Uiso 1 1 calc R U . . .
C45 C 0.9200(2) 0.8350(8) 0.4022(2) 0.0473(17) Uani 1 1 d . . . . .
H45 H 0.9492 0.8888 0.4095 0.057 Uiso 1 1 calc R U . . .
C46 C 0.87451(19) 0.8933(6) 0.37941(19) 0.0334(13) Uani 1 1 d . . . . .
C47 C 0.8666(2) 1.0259(6) 0.3680(2) 0.0382(15) Uani 1 1 d . . . . .
H47 H 0.8928 1.0888 0.3753 0.046 Uiso 1 1 calc R U . . .
C48 C 0.81923(19) 1.0654(6) 0.34550(18) 0.0298(12) Uani 1 1 d . . . . .
H48 H 0.8139 1.1550 0.3370 0.036 Uiso 1 1 calc R U . . .
C49 C 0.78043(18) 0.9742(5) 0.33577(17) 0.0237(11) Uani 1 1 d . . . . .
C50 C 0.83319(18) 0.8066(6) 0.36812(18) 0.0292(12) Uani 1 1 d . . . . .
C51 C 0.83570(18) 0.6732(6) 0.37999(18) 0.0289(12) Uani 1 1 d . . . . .
N4 N 0.78656(14) 0.8451(4) 0.34657(13) 0.0221(9) Uani 1 1 d . . . . .
N5 N 0.79129(15) 0.6039(4) 0.36730(14) 0.0235(9) Uani 1 1 d . . . . .
Fe2 Fe 0.73728(2) 0.70549(7) 0.33532(2) 0.01753(16) Uani 1 1 d . . . . .
N6 N 0.74395(14) 0.6988(4) 0.26911(13) 0.0176(8) Uani 1 1 d . . . . .
P3 P 0.69198(5) 0.52588(12) 0.34794(4) 0.0182(3) Uani 1 1 d . . . . .
P4 P 0.68514(4) 0.87634(12) 0.33936(4) 0.0170(3) Uani 1 1 d . . . . .
C52 C 0.64759(19) 0.4396(5) 0.30393(17) 0.0229(11) Uani 1 1 d . . . . .
H52 H 0.6434 0.3474 0.3156 0.027 Uiso 1 1 calc R U . . .
C53 C 0.59410(18) 0.5041(5) 0.30072(18) 0.0243(11) Uani 1 1 d . . . . .
H53 H 0.5795 0.5010 0.3326 0.029 Uiso 1 1 calc R U . . .
H53A H 0.5976 0.5977 0.2917 0.029 Uiso 1 1 calc R U . . .
C54 C 0.5569(2) 0.4355(6) 0.26404(19) 0.0340(13) Uani 1 1 d . . . . .
H54 H 0.5498 0.3455 0.2753 0.041 Uiso 1 1 calc R U . . .
H54A H 0.5240 0.4844 0.2615 0.041 Uiso 1 1 calc R U . . .
C55 C 0.5788(2) 0.4280(6) 0.21508(19) 0.0333(13) Uani 1 1 d . . . . .
H55 H 0.5821 0.5178 0.2019 0.040 Uiso 1 1 calc R U . . .
H55A H 0.5551 0.3775 0.1930 0.040 Uiso 1 1 calc R U . . .
C56 C 0.6315(2) 0.3611(5) 0.21897(18) 0.0282(12) Uani 1 1 d . . . . .
H83 H 0.6275 0.2691 0.2297 0.034 Uiso 1 1 calc R U . . .
H84 H 0.6459 0.3592 0.1870 0.034 Uiso 1 1 calc R U . . .
C57 C 0.66858(19) 0.4320(5) 0.25375(16) 0.0246(11) Uani 1 1 d . . . . .
H57 H 0.6746 0.5220 0.2419 0.029 Uiso 1 1 calc R U . . .
H57A H 0.7019 0.3850 0.2557 0.029 Uiso 1 1 calc R U . . .
C58 C 0.65636(18) 0.5156(5) 0.40305(15) 0.0186(10) Uani 1 1 d . . . . .
H58 H 0.6273 0.5796 0.3990 0.022 Uiso 1 1 calc R U . . .
C59 C 0.68960(18) 0.5610(5) 0.44687(16) 0.0204(10) Uani 1 1 d . . . . .
H59 H 0.7184 0.4987 0.4529 0.024 Uiso 1 1 calc R U . . .
H59A H 0.7043 0.6486 0.4405 0.024 Uiso 1 1 calc R U . . .
C60 C 0.65821(19) 0.5687(5) 0.49114(16) 0.0227(10) Uani 1 1 d . . . . .
H60 H 0.6806 0.5972 0.5190 0.027 Uiso 1 1 calc R U . . .
H60A H 0.6305 0.6346 0.4859 0.027 Uiso 1 1 calc R U . . .
C61 C 0.6348(2) 0.4353(5) 0.50154(17) 0.0250(11) Uani 1 1 d . . . . .
H61 H 0.6626 0.3712 0.5095 0.030 Uiso 1 1 calc R U . . .
H61A H 0.6135 0.4427 0.5295 0.030 Uiso 1 1 calc R U . . .
C62 C 0.6020(2) 0.3864(5) 0.45879(17) 0.0300(12) Uani 1 1 d . . . . .
H62 H 0.5722 0.4456 0.4532 0.036 Uiso 1 1 calc R U . . .
H62A H 0.5888 0.2976 0.4658 0.036 Uiso 1 1 calc R U . . .
C63 C 0.6321(2) 0.3804(5) 0.41359(17) 0.0267(11) Uani 1 1 d . . . . .
H63 H 0.6088 0.3538 0.3861 0.032 Uiso 1 1 calc R U . . .
H63A H 0.6596 0.3134 0.4177 0.032 Uiso 1 1 calc R U . . .
C64 C 0.62343(17) 0.8927(5) 0.30454(16) 0.0177(10) Uani 1 1 d . . . . .
H64 H 0.5990 0.8329 0.3201 0.021 Uiso 1 1 calc R U . . .
C65 C 0.62664(17) 0.8416(5) 0.25345(16) 0.0193(10) Uani 1 1 d . . . . .
H65 H 0.6419 0.7524 0.2542 0.023 Uiso 1 1 calc R U . . .
H65A H 0.6491 0.9000 0.2356 0.023 Uiso 1 1 calc R U . . .
C66 C 0.57301(17) 0.8366(5) 0.22781(18) 0.0239(11) Uani 1 1 d . . . . .
H66 H 0.5758 0.8047 0.1947 0.029 Uiso 1 1 calc R U . . .
H66A H 0.5511 0.7742 0.2446 0.029 Uiso 1 1 calc R U . . .
C67 C 0.54847(19) 0.9719(5) 0.22684(18) 0.0281(12) Uani 1 1 d . . . . .
H67 H 0.5687 1.0320 0.2075 0.034 Uiso 1 1 calc R U . . .
H67A H 0.5134 0.9660 0.2115 0.034 Uiso 1 1 calc R U . . .
C68 C 0.54576(18) 1.0274(5) 0.27668(18) 0.0263(11) Uani 1 1 d . . . . .
H68 H 0.5219 0.9734 0.2947 0.032 Uiso 1 1 calc R U . . .
H68A H 0.5319 1.1179 0.2746 0.032 Uiso 1 1 calc R U . . .
C69 C 0.59818(18) 1.0298(5) 0.30363(17) 0.0210(10) Uani 1 1 d . . . . .
H69 H 0.5943 1.0599 0.3368 0.025 Uiso 1 1 calc R U . . .
H69A H 0.6207 1.0932 0.2881 0.025 Uiso 1 1 calc R U . . .
C70 C 0.67018(18) 0.9556(5) 0.39706(16) 0.0198(10) Uani 1 1 d . . . . .
H70 H 0.6607 1.0490 0.3896 0.024 Uiso 1 1 calc R U . . .
C71 C 0.62424(17) 0.8930(5) 0.41969(16) 0.0201(10) Uani 1 1 d . . . . .
H71 H 0.6320 0.7996 0.4270 0.024 Uiso 1 1 calc R U . . .
H71A H 0.5940 0.8958 0.3966 0.024 Uiso 1 1 calc R U . . .
C72 C 0.61143(19) 0.9641(6) 0.46560(17) 0.0271(12) Uani 1 1 d . . . . .
H72 H 0.6008 1.0555 0.4578 0.033 Uiso 1 1 calc R U . . .
H72A H 0.5823 0.9192 0.4798 0.033 Uiso 1 1 calc R U . . .
C73 C 0.6575(2) 0.9664(5) 0.50190(17) 0.0281(12) Uani 1 1 d . . . . .
H73 H 0.6488 1.0171 0.5305 0.034 Uiso 1 1 calc R U . . .
H73A H 0.6662 0.8755 0.5121 0.034 Uiso 1 1 calc R U . . .
C74 C 0.70368(19) 1.0293(5) 0.47966(17) 0.0263(11) Uani 1 1 d . . . . .
H74 H 0.7337 1.0260 0.5029 0.032 Uiso 1 1 calc R U . . .
H74A H 0.6960 1.1229 0.4726 0.032 Uiso 1 1 calc R U . . .
C75 C 0.71702(18) 0.9593(5) 0.43341(17) 0.0232(11) Uani 1 1 d . . . . .
H75 H 0.7284 0.8684 0.4409 0.028 Uiso 1 1 calc R U . . .
H75A H 0.7457 1.0060 0.4191 0.028 Uiso 1 1 calc R U . . .
C76 C 0.8736(5) 0.9884(13) 0.5123(4) 0.144(6) Uani 1 1 d . . . . .
H76 H 0.8607 0.9593 0.5427 0.216 Uiso 1 1 calc R U . . .
H76A H 0.8458 1.0315 0.4931 0.216 Uiso 1 1 calc R U . . .
H76B H 0.8859 0.9122 0.4949 0.216 Uiso 1 1 calc R U . . .
C77 C 0.9164(4) 1.0826(12) 0.5218(3) 0.105(4) Uani 1 1 d . . . . .
H77 H 0.9439 1.0391 0.5418 0.126 Uiso 1 1 calc R U . . .
H77A H 0.9038 1.1583 0.5400 0.126 Uiso 1 1 calc R U . . .
C78 C 0.9383(4) 1.1317(9) 0.4769(3) 0.087(3) Uani 1 1 d . . . . .
H78 H 0.9101 1.1729 0.4569 0.104 Uiso 1 1 calc R U . . .
H78A H 0.9504 1.0549 0.4591 0.104 Uiso 1 1 calc R U . . .
C79 C 0.9820(4) 1.2296(11) 0.4826(4) 0.106(4) Uani 1 1 d . . . . .
H79 H 1.0082 1.1935 0.5059 0.127 Uiso 1 1 calc R U . . .
H79A H 0.9686 1.3114 0.4964 0.127 Uiso 1 1 calc R U . . .
C80 C 1.0082(5) 1.2651(14) 0.4372(5) 0.141(5) Uani 1 1 d . . . . .
H80 H 0.9827 1.2993 0.4127 0.169 Uiso 1 1 calc R U . . .
H80A H 1.0248 1.1865 0.4241 0.169 Uiso 1 1 calc R U . . .
C81 C 1.0506(5) 1.3760(15) 0.4511(4) 0.160(6) Uani 1 1 d . . . . .
H81 H 1.0682 1.4011 0.4225 0.240 Uiso 1 1 calc R U . . .
H81A H 1.0337 1.4533 0.4640 0.240 Uiso 1 1 calc R U . . .
H81B H 1.0757 1.3410 0.4753 0.240 Uiso 1 1 calc R U . . .
C82 C 0.72697(17) 1.0060(5) 0.31548(17) 0.0226(10) Uani 1 1 d . . . . .
H82 H 0.7255 1.0037 0.2801 0.027 Uiso 1 1 calc R U . . .
H82A H 0.7162 1.0943 0.3260 0.027 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
C1 C2 1.501(6) . ?
C1 P1 1.859(5) . ?
C1 H1 0.9900 . ?
C1 H1A 0.9900 . ?
C2 N1 1.370(6) . ?
C2 C3 1.384(6) . ?
C3 C4 1.414(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(7) . ?
C4 H4 0.9500 . ?
C5 C13 1.413(6) . ?
C5 C6 1.444(7) . ?
C6 C7 1.366(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.435(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(7) . ?
C8 C12 1.415(6) . ?
C9 C10 1.409(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(6) . ?
C10 H10 0.9500 . ?
C11 N2 1.368(6) . ?
C11 C14 1.500(6) . ?
C12 N2 1.383(5) . ?
C12 C13 1.385(7) . ?
C13 N1 1.391(6) . ?
C14 P2 1.872(5) . ?
C14 H14 0.9900 . ?
C14 H14A 0.9900 . ?
N1 Fe1 1.926(4) . ?
N2 Fe1 1.930(4) . ?
N3 N3 1.141(7) 2_656 ?
N3 Fe1 1.872(4) . ?
Fe1 P1 2.2109(13) . ?
Fe1 P2 2.2170(13) . ?
P1 C15 1.861(5) . ?
P1 C21 1.867(4) . ?
P2 C27 1.851(4) . ?
P2 C33 1.878(5) . ?
C15 C20 1.535(6) . ?
C15 C16 1.535(6) . ?
C15 H15 1.0000 . ?
C16 C17 1.529(7) . ?
C16 H16 0.9900 . ?
C16 H16A 0.9900 . ?
C17 C18 1.520(7) . ?
C17 H17 0.9900 . ?
C17 H17A 0.9900 . ?
C18 C19 1.522(7) . ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?
C19 C20 1.527(7) . ?
C19 H19 0.9900 . ?
C19 H19A 0.9900 . ?
C20 H20 0.9900 . ?
C20 H20A 0.9900 . ?
C21 C26 1.538(6) . ?
C21 C22 1.539(6) . ?
C21 H21 1.0000 . ?
C22 C23 1.525(6) . ?
C22 H22 0.9900 . ?
C22 H22A 0.9900 . ?
C23 C24 1.514(7) . ?
C23 H23 0.9900 . ?
C23 H23A 0.9900 . ?
C24 C25 1.530(6) . ?
C24 H24 0.9900 . ?
C24 H24A 0.9900 . ?
C25 C26 1.530(6) . ?
C25 H25 0.9900 . ?
C25 H25A 0.9900 . ?
C26 H26 0.9900 . ?
C26 H26A 0.9900 . ?
C27 C32 1.529(6) . ?
C27 C28 1.544(6) . ?
C27 H27 1.0000 . ?
C28 C29 1.526(6) . ?
C28 H28 0.9900 . ?
C28 H28A 0.9900 . ?
C29 C30 1.529(7) . ?
C29 H29 0.9900 . ?
C29 H29A 0.9900 . ?
C30 C31 1.526(7) . ?
C30 H30 0.9900 . ?
C30 H30A 0.9900 . ?
C31 C32 1.539(7) . ?
C31 H31 0.9900 . ?
C31 H31A 0.9900 . ?
C32 H32 0.9900 . ?
C32 H32A 0.9900 . ?
C33 C38 1.529(6) . ?
C33 C34 1.535(6) . ?
C33 H33 1.0000 . ?
C34 C35 1.528(6) . ?
C34 H34 0.9900 . ?
C34 H34A 0.9900 . ?
C35 C36 1.531(6) . ?
C35 H35 0.9900 . ?
C35 H35A 0.9900 . ?
C36 C37 1.519(6) . ?
C36 H36 0.9900 . ?
C36 H36A 0.9900 . ?
C37 C38 1.530(6) . ?
C37 H37 0.9900 . ?
C37 H37A 0.9900 . ?
C38 H38 0.9900 . ?
C38 H38A 0.9900 . ?
C39 C40 1.484(7) . ?
C39 P3 1.864(5) . ?
C39 H39 0.9900 . ?
C39 H39A 0.9900 . ?
C40 N5 1.372(7) . ?
C40 C41 1.395(7) . ?
C41 C42 1.390(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.403(9) . ?
C42 H42 0.9500 . ?
C43 C51 1.424(7) . ?
C43 C44 1.431(8) . ?
C44 C45 1.359(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.442(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(9) . ?
C46 C50 1.414(7) . ?
C47 C48 1.411(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.387(7) . ?
C48 H48 0.9500 . ?
C49 N4 1.354(7) . ?
C49 C82 1.509(7) . ?
C50 N4 1.382(6) . ?
C50 C51 1.397(8) . ?
C51 N5 1.384(6) . ?
N4 Fe2 1.929(4) . ?
N5 Fe2 1.925(4) . ?
Fe2 N6 1.875(4) . ?
Fe2 P4 2.2128(14) . ?
Fe2 P3 2.2145(14) . ?
N6 N6 1.134(7) 2_655 ?
P3 C58 1.851(4) . ?
P3 C52 1.861(5) . ?
P4 C64 1.840(5) . ?
P4 C82 1.860(5) . ?
P4 C70 1.868(5) . ?
C52 C53 1.539(7) . ?
C52 C57 1.540(6) . ?
C52 H52 1.0000 . ?
C53 C54 1.538(7) . ?
C53 H53 0.9900 . ?
C53 H53A 0.9900 . ?
C54 C55 1.518(7) . ?
C54 H54 0.9900 . ?
C54 H54A 0.9900 . ?
C55 C56 1.532(7) . ?
C55 H55 0.9900 . ?
C55 H55A 0.9900 . ?
C56 C57 1.514(7) . ?
C56 H83 0.9900 . ?
C56 H84 0.9900 . ?
C57 H57 0.9900 . ?
C57 H57A 0.9900 . ?
C58 C59 1.532(6) . ?
C58 C63 1.549(6) . ?
C58 H58 1.0000 . ?
C59 C60 1.528(6) . ?
C59 H59 0.9900 . ?
C59 H59A 0.9900 . ?
C60 C61 1.522(7) . ?
C60 H60 0.9900 . ?
C60 H60A 0.9900 . ?
C61 C62 1.514(7) . ?
C61 H61 0.9900 . ?
C61 H61A 0.9900 . ?
C62 C63 1.530(6) . ?
C62 H62 0.9900 . ?
C62 H62A 0.9900 . ?
C63 H63 0.9900 . ?
C63 H63A 0.9900 . ?
C64 C65 1.530(6) . ?
C64 C69 1.542(6) . ?
C64 H64 1.0000 . ?
C65 C66 1.535(6) . ?
C65 H65 0.9900 . ?
C65 H65A 0.9900 . ?
C66 C67 1.517(7) . ?
C66 H66 0.9900 . ?
C66 H66A 0.9900 . ?
C67 C68 1.512(7) . ?
C67 H67 0.9900 . ?
C67 H67A 0.9900 . ?
C68 C69 1.522(7) . ?
C68 H68 0.9900 . ?
C68 H68A 0.9900 . ?
C69 H69 0.9900 . ?
C69 H69A 0.9900 . ?
C70 C71 1.527(6) . ?
C70 C75 1.544(7) . ?
C70 H70 1.0000 . ?
C71 C72 1.530(6) . ?
C71 H71 0.9900 . ?
C71 H71A 0.9900 . ?
C72 C73 1.529(7) . ?
C72 H72 0.9900 . ?
C72 H72A 0.9900 . ?
C73 C74 1.528(7) . ?
C73 H73 0.9900 . ?
C73 H73A 0.9900 . ?
C74 C75 1.536(6) . ?
C74 H74 0.9900 . ?
C74 H74A 0.9900 . ?
C75 H75 0.9900 . ?
C75 H75A 0.9900 . ?
C76 C77 1.482(14) . ?
C76 H76 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C77 C78 1.496(13) . ?
C77 H77 0.9900 . ?
C77 H77A 0.9900 . ?
C78 C79 1.513(13) . ?
C78 H78 0.9900 . ?
C78 H78A 0.9900 . ?
C79 C80 1.521(15) . ?
C79 H79 0.9900 . ?
C79 H79A 0.9900 . ?
C80 C81 1.611(17) . ?
C80 H80 0.9900 . ?
C80 H80A 0.9900 . ?
C81 H81 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C82 H82 0.9900 . ?
C82 H82A 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
C2 C1 P1 108.5(3) . . ?
C2 C1 H1 110.0 . . ?
P1 C1 H1 110.0 . . ?
C2 C1 H1A 110.0 . . ?
P1 C1 H1A 110.0 . . ?
H1 C1 H1A 108.4 . . ?
N1 C2 C3 122.2(4) . . ?
N1 C2 C1 112.8(4) . . ?
C3 C2 C1 125.0(4) . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C13 117.8(5) . . ?
C4 C5 C6 126.6(4) . . ?
C13 C5 C6 115.6(4) . . ?
C7 C6 C5 122.0(4) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 122.1(5) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C9 C8 C12 117.3(4) . . ?
C9 C8 C7 126.9(5) . . ?
C12 C8 C7 115.8(4) . . ?
C8 C9 C10 118.5(4) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 121.9(5) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
N2 C11 C10 120.6(4) . . ?
N2 C11 C14 113.5(4) . . ?
C10 C11 C14 125.8(4) . . ?
N2 C12 C13 114.1(4) . . ?
N2 C12 C8 123.7(4) . . ?
C13 C12 C8 122.3(4) . . ?
C12 C13 N1 114.0(4) . . ?
C12 C13 C5 122.2(4) . . ?
N1 C13 C5 123.8(4) . . ?
C11 C14 P2 105.6(3) . . ?
C11 C14 H14 110.6 . . ?
P2 C14 H14 110.6 . . ?
C11 C14 H14A 110.6 . . ?
P2 C14 H14A 110.6 . . ?
H14 C14 H14A 108.7 . . ?
C2 N1 C13 116.7(4) . . ?
C2 N1 Fe1 128.1(3) . . ?
C13 N1 Fe1 115.2(3) . . ?
C11 N2 C12 117.9(4) . . ?
C11 N2 Fe1 126.7(3) . . ?
C12 N2 Fe1 115.4(3) . . ?
N3 N3 Fe1 169.8(4) 2_656 . ?
N3 Fe1 N1 105.87(16) . . ?
N3 Fe1 N2 96.24(15) . . ?
N1 Fe1 N2 81.42(15) . . ?
N3 Fe1 P1 101.88(12) . . ?
N1 Fe1 P1 82.06(11) . . ?
N2 Fe1 P1 158.21(12) . . ?
N3 Fe1 P2 100.01(11) . . ?
N1 Fe1 P2 149.59(12) . . ?
N2 Fe1 P2 80.14(11) . . ?
P1 Fe1 P2 108.14(5) . . ?
C1 P1 C15 102.2(2) . . ?
C1 P1 C21 101.8(2) . . ?
C15 P1 C21 101.4(2) . . ?
C1 P1 Fe1 100.78(15) . . ?
C15 P1 Fe1 126.87(16) . . ?
C21 P1 Fe1 119.64(15) . . ?
C27 P2 C14 105.8(2) . . ?
C27 P2 C33 101.93(19) . . ?
C14 P2 C33 100.0(2) . . ?
C27 P2 Fe1 124.53(15) . . ?
C14 P2 Fe1 99.39(14) . . ?
C33 P2 Fe1 121.38(15) . . ?
C20 C15 C16 109.9(4) . . ?
C20 C15 P1 110.6(3) . . ?
C16 C15 P1 112.7(3) . . ?
C20 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
P1 C15 H15 107.8 . . ?
C17 C16 C15 111.5(4) . . ?
C17 C16 H16 109.3 . . ?
C15 C16 H16 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
H16 C16 H16A 108.0 . . ?
C18 C17 C16 111.5(4) . . ?
C18 C17 H17 109.3 . . ?
C16 C17 H17 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
H17 C17 H17A 108.0 . . ?
C17 C18 C19 111.4(4) . . ?
C17 C18 H18 109.4 . . ?
C19 C18 H18 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
H18 C18 H18A 108.0 . . ?
C18 C19 C20 111.7(4) . . ?
C18 C19 H19 109.3 . . ?
C20 C19 H19 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
H19 C19 H19A 107.9 . . ?
C19 C20 C15 111.7(4) . . ?
C19 C20 H20 109.3 . . ?
C15 C20 H20 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C15 C20 H20A 109.3 . . ?
H20 C20 H20A 107.9 . . ?
C26 C21 C22 110.1(4) . . ?
C26 C21 P1 116.6(3) . . ?
C22 C21 P1 109.8(3) . . ?
C26 C21 H21 106.6 . . ?
C22 C21 H21 106.6 . . ?
P1 C21 H21 106.6 . . ?
C23 C22 C21 111.6(4) . . ?
C23 C22 H22 109.3 . . ?
C21 C22 H22 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
H22 C22 H22A 108.0 . . ?
C24 C23 C22 111.1(4) . . ?
C24 C23 H23 109.4 . . ?
C22 C23 H23 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
H23 C23 H23A 108.0 . . ?
C23 C24 C25 110.6(4) . . ?
C23 C24 H24 109.5 . . ?
C25 C24 H24 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
H24 C24 H24A 108.1 . . ?
C24 C25 C26 110.8(4) . . ?
C24 C25 H25 109.5 . . ?
C26 C25 H25 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
H25 C25 H25A 108.1 . . ?
C25 C26 C21 111.5(4) . . ?
C25 C26 H26 109.3 . . ?
C21 C26 H26 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C21 C26 H26A 109.3 . . ?
H26 C26 H26A 108.0 . . ?
C32 C27 C28 110.0(4) . . ?
C32 C27 P2 117.5(3) . . ?
C28 C27 P2 110.7(3) . . ?
C32 C27 H27 105.9 . . ?
C28 C27 H27 105.9 . . ?
P2 C27 H27 105.9 . . ?
C29 C28 C27 111.0(4) . . ?
C29 C28 H28 109.4 . . ?
C27 C28 H28 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
H28 C28 H28A 108.0 . . ?
C28 C29 C30 110.8(4) . . ?
C28 C29 H29 109.5 . . ?
C30 C29 H29 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
H29 C29 H29A 108.1 . . ?
C31 C30 C29 111.3(4) . . ?
C31 C30 H30 109.4 . . ?
C29 C30 H30 109.4 . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
H30 C30 H30A 108.0 . . ?
C30 C31 C32 112.2(4) . . ?
C30 C31 H31 109.2 . . ?
C32 C31 H31 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
H31 C31 H31A 107.9 . . ?
C27 C32 C31 110.9(4) . . ?
C27 C32 H32 109.5 . . ?
C31 C32 H32 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
H32 C32 H32A 108.0 . . ?
C38 C33 C34 110.2(4) . . ?
C38 C33 P2 112.2(3) . . ?
C34 C33 P2 111.2(3) . . ?
C38 C33 H33 107.7 . . ?
C34 C33 H33 107.7 . . ?
P2 C33 H33 107.7 . . ?
C35 C34 C33 113.2(4) . . ?
C35 C34 H34 108.9 . . ?
C33 C34 H34 108.9 . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
H34 C34 H34A 107.8 . . ?
C34 C35 C36 111.6(4) . . ?
C34 C35 H35 109.3 . . ?
C36 C35 H35 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
H35 C35 H35A 108.0 . . ?
C37 C36 C35 110.2(4) . . ?
C37 C36 H36 109.6 . . ?
C35 C36 H36 109.6 . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
H36 C36 H36A 108.1 . . ?
C36 C37 C38 112.0(4) . . ?
C36 C37 H37 109.2 . . ?
C38 C37 H37 109.2 . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
H37 C37 H37A 107.9 . . ?
C37 C38 C33 111.8(4) . . ?
C37 C38 H38 109.3 . . ?
C33 C38 H38 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C33 C38 H38A 109.3 . . ?
H38 C38 H38A 107.9 . . ?
C40 C39 P3 108.4(3) . . ?
C40 C39 H39 110.0 . . ?
P3 C39 H39 110.0 . . ?
C40 C39 H39A 110.0 . . ?
P3 C39 H39A 110.0 . . ?
H39 C39 H39A 108.4 . . ?
N5 C40 C41 121.1(5) . . ?
N5 C40 C39 113.8(4) . . ?
C41 C40 C39 125.1(5) . . ?
C42 C41 C40 121.6(6) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C41 C42 C43 119.4(5) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C51 116.6(5) . . ?
C42 C43 C44 127.7(5) . . ?
C51 C43 C44 115.8(6) . . ?
C45 C44 C43 122.6(5) . . ?
C45 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
C44 C45 C46 121.8(6) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C47 C46 C50 116.7(5) . . ?
C47 C46 C45 127.2(5) . . ?
C50 C46 C45 116.0(6) . . ?
C46 C47 C48 119.3(5) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C49 C48 C47 120.5(5) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
N4 C49 C48 121.9(5) . . ?
N4 C49 C82 112.7(4) . . ?
C48 C49 C82 125.3(5) . . ?
N4 C50 C51 114.0(5) . . ?
N4 C50 C46 124.0(5) . . ?
C51 C50 C46 121.9(5) . . ?
N5 C51 C50 114.0(4) . . ?
N5 C51 C43 124.3(5) . . ?
C50 C51 C43 121.7(5) . . ?
C49 N4 C50 117.5(4) . . ?
C49 N4 Fe2 127.5(3) . . ?
C50 N4 Fe2 115.0(4) . . ?
C40 N5 C51 117.0(4) . . ?
C40 N5 Fe2 127.9(4) . . ?
C51 N5 Fe2 115.1(3) . . ?
N6 Fe2 N5 109.47(16) . . ?
N6 Fe2 N4 95.09(16) . . ?
N5 Fe2 N4 81.77(18) . . ?
N6 Fe2 P4 99.90(12) . . ?
N5 Fe2 P4 146.35(13) . . ?
N4 Fe2 P4 79.58(13) . . ?
N6 Fe2 P3 102.09(12) . . ?
N5 Fe2 P3 82.28(13) . . ?
N4 Fe2 P3 159.65(12) . . ?
P4 Fe2 P3 107.71(5) . . ?
N6 N6 Fe2 169.0(5) 2_655 . ?
C58 P3 C52 101.7(2) . . ?
C58 P3 C39 101.9(2) . . ?
C52 P3 C39 102.7(2) . . ?
C58 P3 Fe2 118.55(16) . . ?
C52 P3 Fe2 126.87(16) . . ?
C39 P3 Fe2 101.25(16) . . ?
C64 P4 C82 105.0(2) . . ?
C64 P4 C70 101.5(2) . . ?
C82 P4 C70 99.3(2) . . ?
C64 P4 Fe2 124.37(15) . . ?
C82 P4 Fe2 99.38(16) . . ?
C70 P4 Fe2 122.90(16) . . ?
C53 C52 C57 109.7(4) . . ?
C53 C52 P3 111.3(3) . . ?
C57 C52 P3 112.8(3) . . ?
C53 C52 H52 107.6 . . ?
C57 C52 H52 107.6 . . ?
P3 C52 H52 107.6 . . ?
C54 C53 C52 112.3(4) . . ?
C54 C53 H53 109.1 . . ?
C52 C53 H53 109.1 . . ?
C54 C53 H53A 109.1 . . ?
C52 C53 H53A 109.1 . . ?
H53 C53 H53A 107.9 . . ?
C55 C54 C53 111.8(4) . . ?
C55 C54 H54 109.3 . . ?
C53 C54 H54 109.3 . . ?
C55 C54 H54A 109.3 . . ?
C53 C54 H54A 109.3 . . ?
H54 C54 H54A 107.9 . . ?
C54 C55 C56 109.9(5) . . ?
C54 C55 H55 109.7 . . ?
C56 C55 H55 109.7 . . ?
C54 C55 H55A 109.7 . . ?
C56 C55 H55A 109.7 . . ?
H55 C55 H55A 108.2 . . ?
C57 C56 C55 111.8(4) . . ?
C57 C56 H83 109.3 . . ?
C55 C56 H83 109.3 . . ?
C57 C56 H84 109.3 . . ?
C55 C56 H84 109.3 . . ?
H83 C56 H84 107.9 . . ?
C56 C57 C52 111.3(4) . . ?
C56 C57 H57 109.4 . . ?
C52 C57 H57 109.4 . . ?
C56 C57 H57A 109.4 . . ?
C52 C57 H57A 109.4 . . ?
H57 C57 H57A 108.0 . . ?
C59 C58 C63 109.4(4) . . ?
C59 C58 P3 111.3(3) . . ?
C63 C58 P3 116.1(3) . . ?
C59 C58 H58 106.5 . . ?
C63 C58 H58 106.5 . . ?
P3 C58 H58 106.5 . . ?
C60 C59 C58 111.2(4) . . ?
C60 C59 H59 109.4 . . ?
C58 C59 H59 109.4 . . ?
C60 C59 H59A 109.4 . . ?
C58 C59 H59A 109.4 . . ?
H59 C59 H59A 108.0 . . ?
C61 C60 C59 110.4(4) . . ?
C61 C60 H60 109.6 . . ?
C59 C60 H60 109.6 . . ?
C61 C60 H60A 109.6 . . ?
C59 C60 H60A 109.6 . . ?
H60 C60 H60A 108.1 . . ?
C62 C61 C60 110.8(4) . . ?
C62 C61 H61 109.5 . . ?
C60 C61 H61 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C60 C61 H61A 109.5 . . ?
H61 C61 H61A 108.1 . . ?
C61 C62 C63 112.0(4) . . ?
C61 C62 H62 109.2 . . ?
C63 C62 H62 109.2 . . ?
C61 C62 H62A 109.2 . . ?
C63 C62 H62A 109.2 . . ?
H62 C62 H62A 107.9 . . ?
C62 C63 C58 110.9(4) . . ?
C62 C63 H63 109.5 . . ?
C58 C63 H63 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C58 C63 H63A 109.5 . . ?
H63 C63 H63A 108.0 . . ?
C65 C64 C69 109.8(4) . . ?
C65 C64 P4 111.8(3) . . ?
C69 C64 P4 116.7(3) . . ?
C65 C64 H64 105.9 . . ?
C69 C64 H64 105.9 . . ?
P4 C64 H64 105.9 . . ?
C64 C65 C66 110.5(4) . . ?
C64 C65 H65 109.5 . . ?
C66 C65 H65 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C66 C65 H65A 109.5 . . ?
H65 C65 H65A 108.1 . . ?
C67 C66 C65 110.5(4) . . ?
C67 C66 H66 109.5 . . ?
C65 C66 H66 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C65 C66 H66A 109.5 . . ?
H66 C66 H66A 108.1 . . ?
C68 C67 C66 111.4(4) . . ?
C68 C67 H67 109.4 . . ?
C66 C67 H67 109.4 . . ?
C68 C67 H67A 109.4 . . ?
C66 C67 H67A 109.4 . . ?
H67 C67 H67A 108.0 . . ?
C67 C68 C69 112.0(4) . . ?
C67 C68 H68 109.2 . . ?
C69 C68 H68 109.2 . . ?
C67 C68 H68A 109.2 . . ?
C69 C68 H68A 109.2 . . ?
H68 C68 H68A 107.9 . . ?
C68 C69 C64 111.3(4) . . ?
C68 C69 H69 109.4 . . ?
C64 C69 H69 109.4 . . ?
C68 C69 H69A 109.4 . . ?
C64 C69 H69A 109.4 . . ?
H69 C69 H69A 108.0 . . ?
C71 C70 C75 110.2(4) . . ?
C71 C70 P4 112.8(3) . . ?
C75 C70 P4 112.6(3) . . ?
C71 C70 H70 106.9 . . ?
C75 C70 H70 106.9 . . ?
P4 C70 H70 106.9 . . ?
C70 C71 C72 111.6(4) . . ?
C70 C71 H71 109.3 . . ?
C72 C71 H71 109.3 . . ?
C70 C71 H71A 109.3 . . ?
C72 C71 H71A 109.3 . . ?
H71 C71 H71A 108.0 . . ?
C73 C72 C71 111.4(4) . . ?
C73 C72 H72 109.3 . . ?
C71 C72 H72 109.3 . . ?
C73 C72 H72A 109.3 . . ?
C71 C72 H72A 109.3 . . ?
H72 C72 H72A 108.0 . . ?
C74 C73 C72 110.0(4) . . ?
C74 C73 H73 109.7 . . ?
C72 C73 H73 109.7 . . ?
C74 C73 H73A 109.7 . . ?
C72 C73 H73A 109.7 . . ?
H73 C73 H73A 108.2 . . ?
C73 C74 C75 111.9(4) . . ?
C73 C74 H74 109.2 . . ?
C75 C74 H74 109.2 . . ?
C73 C74 H74A 109.2 . . ?
C75 C74 H74A 109.2 . . ?
H74 C74 H74A 107.9 . . ?
C74 C75 C70 111.0(4) . . ?
C74 C75 H75 109.4 . . ?
C70 C75 H75 109.4 . . ?
C74 C75 H75A 109.4 . . ?
C70 C75 H75A 109.4 . . ?
H75 C75 H75A 108.0 . . ?
C77 C76 H76 109.5 . . ?
C77 C76 H76A 109.5 . . ?
H76 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C76 C77 C78 112.7(8) . . ?
C76 C77 H77 109.0 . . ?
C78 C77 H77 109.0 . . ?
C76 C77 H77A 109.0 . . ?
C78 C77 H77A 109.0 . . ?
H77 C77 H77A 107.8 . . ?
C77 C78 C79 117.0(9) . . ?
C77 C78 H78 108.0 . . ?
C79 C78 H78 108.0 . . ?
C77 C78 H78A 108.0 . . ?
C79 C78 H78A 108.0 . . ?
H78 C78 H78A 107.3 . . ?
C78 C79 C80 116.2(10) . . ?
C78 C79 H79 108.2 . . ?
C80 C79 H79 108.2 . . ?
C78 C79 H79A 108.2 . . ?
C80 C79 H79A 108.2 . . ?
H79 C79 H79A 107.4 . . ?
C79 C80 C81 107.5(11) . . ?
C79 C80 H80 110.2 . . ?
C81 C80 H80 110.2 . . ?
C79 C80 H80A 110.2 . . ?
C81 C80 H80A 110.2 . . ?
H80 C80 H80A 108.5 . . ?
C80 C81 H81 109.5 . . ?
C80 C81 H81A 109.5 . . ?
H81 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C49 C82 P4 105.1(3) . . ?
C49 C82 H82 110.7 . . ?
P4 C82 H82 110.7 . . ?
C49 C82 H82A 110.7 . . ?
P4 C82 H82A 110.7 . . ?
H82 C82 H82A 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 N1 -20.9(5) . . . . ?
P1 C1 C2 C3 160.9(4) . . . . ?
N1 C2 C3 C4 0.1(7) . . . . ?
C1 C2 C3 C4 178.1(4) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C3 C4 C5 C13 0.0(7) . . . . ?
C3 C4 C5 C6 177.8(4) . . . . ?
C4 C5 C6 C7 -178.9(5) . . . . ?
C13 C5 C6 C7 -1.0(7) . . . . ?
C5 C6 C7 C8 -1.0(7) . . . . ?
C6 C7 C8 C9 -177.4(5) . . . . ?
C6 C7 C8 C12 2.2(7) . . . . ?
C12 C8 C9 C10 0.2(7) . . . . ?
C7 C8 C9 C10 179.8(5) . . . . ?
C8 C9 C10 C11 2.8(7) . . . . ?
C9 C10 C11 N2 -3.1(7) . . . . ?
C9 C10 C11 C14 173.1(4) . . . . ?
C9 C8 C12 N2 -3.2(7) . . . . ?
C7 C8 C12 N2 177.2(4) . . . . ?
C9 C8 C12 C13 178.1(4) . . . . ?
C7 C8 C12 C13 -1.4(6) . . . . ?
N2 C12 C13 N1 -0.7(5) . . . . ?
C8 C12 C13 N1 178.1(4) . . . . ?
N2 C12 C13 C5 -179.3(4) . . . . ?
C8 C12 C13 C5 -0.5(7) . . . . ?
C4 C5 C13 C12 179.8(4) . . . . ?
C6 C5 C13 C12 1.8(6) . . . . ?
C4 C5 C13 N1 1.3(7) . . . . ?
C6 C5 C13 N1 -176.7(4) . . . . ?
N2 C11 C14 P2 23.5(5) . . . . ?
C10 C11 C14 P2 -152.9(4) . . . . ?
C3 C2 N1 C13 1.1(6) . . . . ?
C1 C2 N1 C13 -177.1(4) . . . . ?
C3 C2 N1 Fe1 179.5(3) . . . . ?
C1 C2 N1 Fe1 1.3(6) . . . . ?
C12 C13 N1 C2 179.5(4) . . . . ?
C5 C13 N1 C2 -1.9(6) . . . . ?
C12 C13 N1 Fe1 0.9(5) . . . . ?
C5 C13 N1 Fe1 179.6(3) . . . . ?
C10 C11 N2 C12 0.2(6) . . . . ?
C14 C11 N2 C12 -176.5(4) . . . . ?
C10 C11 N2 Fe1 -177.9(3) . . . . ?
C14 C11 N2 Fe1 5.4(5) . . . . ?
C13 C12 N2 C11 -178.2(4) . . . . ?
C8 C12 N2 C11 3.0(6) . . . . ?
C13 C12 N2 Fe1 0.1(5) . . . . ?
C8 C12 N2 Fe1 -178.7(3) . . . . ?
N3 N3 Fe1 N1 -57.2(13) 2_656 . . . ?
N3 N3 Fe1 N2 25.6(13) 2_656 . . . ?
N3 N3 Fe1 P1 -142.2(13) 2_656 . . . ?
N3 N3 Fe1 P2 106.6(13) 2_656 . . . ?
C2 C1 P1 C15 159.8(3) . . . . ?
C2 C1 P1 C21 -95.6(3) . . . . ?
C2 C1 P1 Fe1 28.1(3) . . . . ?
C11 C14 P2 C27 -166.6(3) . . . . ?
C11 C14 P2 C33 87.9(3) . . . . ?
C11 C14 P2 Fe1 -36.5(3) . . . . ?
C1 P1 C15 C20 165.5(3) . . . . ?
C21 P1 C15 C20 60.6(4) . . . . ?
Fe1 P1 C15 C20 -80.8(3) . . . . ?
C1 P1 C15 C16 -71.0(4) . . . . ?
C21 P1 C15 C16 -175.8(3) . . . . ?
Fe1 P1 C15 C16 42.7(4) . . . . ?
C20 C15 C16 C17 -55.8(5) . . . . ?
P1 C15 C16 C17 -179.7(3) . . . . ?
C15 C16 C17 C18 56.0(6) . . . . ?
C16 C17 C18 C19 -54.8(6) . . . . ?
C17 C18 C19 C20 54.4(6) . . . . ?
C18 C19 C20 C15 -55.2(6) . . . . ?
C16 C15 C20 C19 55.4(5) . . . . ?
P1 C15 C20 C19 -179.5(3) . . . . ?
C1 P1 C21 C26 -62.8(4) . . . . ?
C15 P1 C21 C26 42.4(4) . . . . ?
Fe1 P1 C21 C26 -172.6(3) . . . . ?
C1 P1 C21 C22 63.2(4) . . . . ?
C15 P1 C21 C22 168.5(3) . . . . ?
Fe1 P1 C21 C22 -46.6(4) . . . . ?
C26 C21 C22 C23 -54.7(5) . . . . ?
P1 C21 C22 C23 175.7(3) . . . . ?
C21 C22 C23 C24 56.6(5) . . . . ?
C22 C23 C24 C25 -57.3(5) . . . . ?
C23 C24 C25 C26 57.2(5) . . . . ?
C24 C25 C26 C21 -56.3(5) . . . . ?
C22 C21 C26 C25 54.7(5) . . . . ?
P1 C21 C26 C25 -179.4(3) . . . . ?
C14 P2 C27 C32 -54.2(4) . . . . ?
C33 P2 C27 C32 49.9(4) . . . . ?
Fe1 P2 C27 C32 -167.8(3) . . . . ?
C14 P2 C27 C28 73.4(4) . . . . ?
C33 P2 C27 C28 177.5(3) . . . . ?
Fe1 P2 C27 C28 -40.2(4) . . . . ?
C32 C27 C28 C29 -58.1(5) . . . . ?
P2 C27 C28 C29 170.4(3) . . . . ?
C27 C28 C29 C30 57.5(5) . . . . ?
C28 C29 C30 C31 -55.1(5) . . . . ?
C29 C30 C31 C32 53.9(6) . . . . ?
C28 C27 C32 C31 56.1(5) . . . . ?
P2 C27 C32 C31 -176.1(3) . . . . ?
C30 C31 C32 C27 -54.7(6) . . . . ?
C27 P2 C33 C38 60.7(4) . . . . ?
C14 P2 C33 C38 169.3(3) . . . . ?
Fe1 P2 C33 C38 -83.1(3) . . . . ?
C27 P2 C33 C34 -175.4(3) . . . . ?
C14 P2 C33 C34 -66.8(3) . . . . ?
Fe1 P2 C33 C34 40.8(4) . . . . ?
C38 C33 C34 C35 -52.7(5) . . . . ?
P2 C33 C34 C35 -177.7(3) . . . . ?
C33 C34 C35 C36 53.9(5) . . . . ?
C34 C35 C36 C37 -54.6(5) . . . . ?
C35 C36 C37 C38 56.4(5) . . . . ?
C36 C37 C38 C33 -56.8(5) . . . . ?
C34 C33 C38 C37 53.5(5) . . . . ?
P2 C33 C38 C37 177.9(3) . . . . ?
P3 C39 C40 N5 -21.5(5) . . . . ?
P3 C39 C40 C41 160.2(4) . . . . ?
N5 C40 C41 C42 -3.8(7) . . . . ?
C39 C40 C41 C42 174.4(5) . . . . ?
C40 C41 C42 C43 0.5(8) . . . . ?
C41 C42 C43 C51 2.2(7) . . . . ?
C41 C42 C43 C44 -179.0(5) . . . . ?
C42 C43 C44 C45 -175.4(6) . . . . ?
C51 C43 C44 C45 3.4(8) . . . . ?
C43 C44 C45 C46 -0.8(10) . . . . ?
C44 C45 C46 C47 176.8(6) . . . . ?
C44 C45 C46 C50 -2.1(8) . . . . ?
C50 C46 C47 C48 -1.1(8) . . . . ?
C45 C46 C47 C48 180.0(5) . . . . ?
C46 C47 C48 C49 1.4(8) . . . . ?
C47 C48 C49 N4 -1.0(7) . . . . ?
C47 C48 C49 C82 175.0(5) . . . . ?
C47 C46 C50 N4 0.4(8) . . . . ?
C45 C46 C50 N4 179.5(5) . . . . ?
C47 C46 C50 C51 -176.8(5) . . . . ?
C45 C46 C50 C51 2.3(7) . . . . ?
N4 C50 C51 N5 0.9(6) . . . . ?
C46 C50 C51 N5 178.4(4) . . . . ?
N4 C50 C51 C43 -177.1(4) . . . . ?
C46 C50 C51 C43 0.4(8) . . . . ?
C42 C43 C51 N5 -2.1(7) . . . . ?
C44 C43 C51 N5 179.0(5) . . . . ?
C42 C43 C51 C50 175.8(5) . . . . ?
C44 C43 C51 C50 -3.2(7) . . . . ?
C48 C49 N4 C50 0.3(7) . . . . ?
C82 C49 N4 C50 -176.2(4) . . . . ?
C48 C49 N4 Fe2 -179.6(3) . . . . ?
C82 C49 N4 Fe2 3.9(6) . . . . ?
C51 C50 N4 C49 177.4(4) . . . . ?
C46 C50 N4 C49 -0.1(7) . . . . ?
C51 C50 N4 Fe2 -2.7(5) . . . . ?
C46 C50 N4 Fe2 179.9(4) . . . . ?
C41 C40 N5 C51 3.8(7) . . . . ?
C39 C40 N5 C51 -174.5(4) . . . . ?
C41 C40 N5 Fe2 -176.3(3) . . . . ?
C39 C40 N5 Fe2 5.3(6) . . . . ?
C50 C51 N5 C40 -178.9(4) . . . . ?
C43 C51 N5 C40 -0.9(7) . . . . ?
C50 C51 N5 Fe2 1.2(5) . . . . ?
C43 C51 N5 Fe2 179.2(4) . . . . ?
N5 Fe2 N6 N6 -46.4(8) . . . 2_655 ?
N4 Fe2 N6 N6 36.7(8) . . . 2_655 ?
P4 Fe2 N6 N6 117.0(8) . . . 2_655 ?
P3 Fe2 N6 N6 -132.3(7) . . . 2_655 ?
C40 C39 P3 C58 -96.8(3) . . . . ?
C40 C39 P3 C52 158.1(3) . . . . ?
C40 C39 P3 Fe2 25.9(3) . . . . ?
C58 P3 C52 C53 56.9(4) . . . . ?
C39 P3 C52 C53 162.1(3) . . . . ?
Fe2 P3 C52 C53 -83.1(4) . . . . ?
C58 P3 C52 C57 -179.3(4) . . . . ?
C39 P3 C52 C57 -74.0(4) . . . . ?
Fe2 P3 C52 C57 40.8(4) . . . . ?
C57 C52 C53 C54 53.6(6) . . . . ?
P3 C52 C53 C54 179.2(4) . . . . ?
C52 C53 C54 C55 -54.7(6) . . . . ?
C53 C54 C55 C56 55.0(6) . . . . ?
C54 C55 C56 C57 -57.2(6) . . . . ?
C55 C56 C57 C52 58.0(6) . . . . ?
C53 C52 C57 C56 -55.3(5) . . . . ?
P3 C52 C57 C56 180.0(4) . . . . ?
C52 P3 C58 C59 170.6(3) . . . . ?
C39 P3 C58 C59 64.8(4) . . . . ?
Fe2 P3 C58 C59 -45.2(4) . . . . ?
C52 P3 C58 C63 44.6(4) . . . . ?
C39 P3 C58 C63 -61.3(4) . . . . ?
Fe2 P3 C58 C63 -171.3(3) . . . . ?
C63 C58 C59 C60 -57.4(5) . . . . ?
P3 C58 C59 C60 173.0(3) . . . . ?
C58 C59 C60 C61 58.6(5) . . . . ?
C59 C60 C61 C62 -56.9(5) . . . . ?
C60 C61 C62 C63 55.9(6) . . . . ?
C61 C62 C63 C58 -55.4(6) . . . . ?
C59 C58 C63 C62 55.3(5) . . . . ?
P3 C58 C63 C62 -177.7(4) . . . . ?
C82 P4 C64 C65 73.3(4) . . . . ?
C70 P4 C64 C65 176.4(3) . . . . ?
Fe2 P4 C64 C65 -39.5(4) . . . . ?
C82 P4 C64 C69 -54.2(4) . . . . ?
C70 P4 C64 C69 48.8(4) . . . . ?
Fe2 P4 C64 C69 -167.0(3) . . . . ?
C69 C64 C65 C66 -57.5(5) . . . . ?
P4 C64 C65 C66 171.3(3) . . . . ?
C64 C65 C66 C67 58.4(5) . . . . ?
C65 C66 C67 C68 -56.5(5) . . . . ?
C66 C67 C68 C69 54.9(6) . . . . ?
C67 C68 C69 C64 -54.5(5) . . . . ?
C65 C64 C69 C68 55.6(5) . . . . ?
P4 C64 C69 C68 -175.9(3) . . . . ?
C64 P4 C70 C71 56.2(4) . . . . ?
C82 P4 C70 C71 163.7(3) . . . . ?
Fe2 P4 C70 C71 -88.7(3) . . . . ?
C64 P4 C70 C75 -178.3(3) . . . . ?
C82 P4 C70 C75 -70.8(4) . . . . ?
Fe2 P4 C70 C75 36.9(4) . . . . ?
C75 C70 C71 C72 55.8(5) . . . . ?
P4 C70 C71 C72 -177.3(3) . . . . ?
C70 C71 C72 C73 -57.2(6) . . . . ?
C71 C72 C73 C74 56.2(6) . . . . ?
C72 C73 C74 C75 -56.0(6) . . . . ?
C73 C74 C75 C70 55.9(6) . . . . ?
C71 C70 C75 C74 -55.0(5) . . . . ?
P4 C70 C75 C74 178.1(3) . . . . ?
C76 C77 C78 C79 179.5(10) . . . . ?
C77 C78 C79 C80 172.5(10) . . . . ?
C78 C79 C80 C81 176.6(10) . . . . ?
N4 C49 C82 P4 25.5(5) . . . . ?
C48 C49 C82 P4 -150.9(4) . . . . ?
C64 P4 C82 C49 -167.8(3) . . . . ?
C70 P4 C82 C49 87.6(3) . . . . ?
Fe2 P4 C82 C49 -38.2(3) . . . . ?

_refine_diff_density_max         2.158
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_take154_a
_audit_block_doi                 10.5517/ccdc.csd.cc20nfdj
_database_code_depnum_ccdc_archive 'CCDC 1866677'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT04168G 2018
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2019-01-09 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            'C38 H54 Br2 Fe N2 P2'
_chemical_formula_weight         816.44

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.299(5)
_cell_length_b                   14.140(4)
_cell_length_c                   15.178(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.351(7)
_cell_angle_gamma                90
_cell_volume                     3748.6(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    7840
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.648
_shelx_estimated_absorpt_T_min   0.677
_shelx_estimated_absorpt_T_max   0.725
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30673
_diffrn_reflns_av_unetI/netI     0.1169
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.064
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8512
_reflns_number_gt                5790
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP3 for windows'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+24.6870P] 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         8512
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.1890
_refine_ls_wR_factor_gt          0.1754
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4462(3) 0.3545(5) 0.7360(4) 0.0142(13) Uani 1 1 d . . . . .
C2 C 0.5246(4) 0.3292(5) 0.7664(4) 0.0188(15) Uani 1 1 d . . . . .
H2 H 0.5416 0.2736 0.7434 0.023 Uiso 1 1 calc R U . . .
C3 C 0.5761(4) 0.3852(5) 0.8292(5) 0.0218(16) Uani 1 1 d . . . . .
H3 H 0.6289 0.3692 0.8486 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5502(4) 0.4671(5) 0.8650(4) 0.0155(14) Uani 1 1 d . . . . .
C5 C 0.5979(4) 0.5266(5) 0.9350(4) 0.0203(15) Uani 1 1 d . . . . .
H5 H 0.6515 0.5151 0.9567 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5672(4) 0.5997(5) 0.9708(4) 0.0199(15) Uani 1 1 d . . . . .
H6 H 0.5996 0.6372 1.0185 0.024 Uiso 1 1 calc R U . . .
C7 C 0.4868(4) 0.6211(5) 0.9377(4) 0.0158(14) Uani 1 1 d . . . . .
C8 C 0.4506(4) 0.6934(5) 0.9728(4) 0.0196(15) Uani 1 1 d . . . . .
H8 H 0.4802 0.7358 1.0181 0.023 Uiso 1 1 calc R U . . .
C9 C 0.3724(4) 0.7027(5) 0.9415(4) 0.0190(15) Uani 1 1 d . . . . .
H9 H 0.3480 0.7516 0.9653 0.023 Uiso 1 1 calc R U . . .
C10 C 0.3282(4) 0.6403(5) 0.8748(4) 0.0145(13) Uani 1 1 d . . . . .
C11 C 0.4391(4) 0.5643(5) 0.8676(4) 0.0144(14) Uani 1 1 d . . . . .
C12 C 0.4716(3) 0.4873(5) 0.8314(4) 0.0126(13) Uani 1 1 d . . . . .
N1 N 0.4219(3) 0.4328(4) 0.7661(3) 0.0124(11) Uani 1 1 d . . . . .
N2 N 0.3621(3) 0.5747(4) 0.8373(3) 0.0149(12) Uani 1 1 d . . . . .
C13 C 0.2417(4) 0.6382(5) 0.8466(4) 0.0181(14) Uani 1 1 d . . . . .
H13 H 0.2226 0.7033 0.8497 0.022 Uiso 1 1 calc R U . . .
H13A H 0.2253 0.5991 0.8914 0.022 Uiso 1 1 calc R U . . .
Fe1 Fe 0.30770(5) 0.49032(7) 0.71679(6) 0.0115(2) Uani 1 1 d . . . . .
P1 P 0.30207(9) 0.36093(12) 0.60089(10) 0.0125(3) Uani 1 1 d . . . . .
P2 P 0.19731(9) 0.59054(12) 0.72859(11) 0.0127(3) Uani 1 1 d . . . . .
C14 C 0.2238(4) 0.2718(5) 0.5811(4) 0.0175(14) Uani 1 1 d . . . . .
H14 H 0.2088 0.2704 0.6393 0.021 Uiso 1 1 calc R U . . .
C15 C 0.1524(4) 0.3039(5) 0.5055(5) 0.0206(15) Uani 1 1 d . . . . .
H15 H 0.1383 0.3685 0.5195 0.025 Uiso 1 1 calc R U . . .
H15A H 0.1638 0.3059 0.4457 0.025 Uiso 1 1 calc R U . . .
C16 C 0.0854(4) 0.2373(7) 0.4978(6) 0.038(2) Uani 1 1 d . . . . .
H16 H 0.0415 0.2572 0.4453 0.046 Uiso 1 1 calc R U . . .
H16A H 0.0698 0.2419 0.5548 0.046 Uiso 1 1 calc R U . . .
C17 C 0.1055(5) 0.1350(6) 0.4837(6) 0.038(2) Uani 1 1 d . . . . .
H17 H 0.0628 0.0935 0.4870 0.046 Uiso 1 1 calc R U . . .
H17A H 0.1118 0.1281 0.4215 0.046 Uiso 1 1 calc R U . . .
C18 C 0.1781(5) 0.1036(6) 0.5553(6) 0.0323(19) Uani 1 1 d . . . . .
H18 H 0.1922 0.0400 0.5385 0.039 Uiso 1 1 calc R U . . .
H18A H 0.1681 0.0983 0.6157 0.039 Uiso 1 1 calc R U . . .
C19 C 0.2452(4) 0.1700(5) 0.5653(5) 0.0238(16) Uani 1 1 d . . . . .
H19 H 0.2616 0.1672 0.5088 0.029 Uiso 1 1 calc R U . . .
H19A H 0.2888 0.1494 0.6180 0.029 Uiso 1 1 calc R U . . .
C20 C 0.3231(4) 0.3706(5) 0.4896(4) 0.0214(15) Uani 1 1 d . . . . .
H20 H 0.3105 0.3084 0.4573 0.026 Uiso 1 1 calc R U . . .
C21 C 0.2717(4) 0.4470(5) 0.4269(4) 0.0209(15) Uani 1 1 d . . . . .
H21 H 0.2172 0.4330 0.4195 0.025 Uiso 1 1 calc R U . . .
H21A H 0.2838 0.5099 0.4563 0.025 Uiso 1 1 calc R U . . .
C22 C 0.2853(5) 0.4481(7) 0.3330(5) 0.038(2) Uani 1 1 d . . . . .
H22 H 0.2686 0.3870 0.3016 0.045 Uiso 1 1 calc R U . . .
H22A H 0.2539 0.4987 0.2948 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3688(5) 0.4644(7) 0.3400(6) 0.041(2) Uani 1 1 d . . . . .
H23 H 0.3834 0.5295 0.3622 0.050 Uiso 1 1 calc R U . . .
H23A H 0.3756 0.4581 0.2780 0.050 Uiso 1 1 calc R U . . .
C24 C 0.4208(5) 0.3943(6) 0.4055(5) 0.0280(17) Uani 1 1 d . . . . .
H24 H 0.4748 0.4118 0.4138 0.034 Uiso 1 1 calc R U . . .
H24A H 0.4122 0.3304 0.3777 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4067(4) 0.3916(6) 0.5001(5) 0.0224(16) Uani 1 1 d . . . . .
H25 H 0.4393 0.3423 0.5389 0.027 Uiso 1 1 calc R U . . .
H25A H 0.4209 0.4533 0.5314 0.027 Uiso 1 1 calc R U . . .
C26 C 0.1068(3) 0.5380(5) 0.7388(4) 0.0165(14) Uani 1 1 d . . . . .
H26 H 0.1219 0.5003 0.7972 0.020 Uiso 1 1 calc R U . . .
C27 C 0.0437(4) 0.6057(6) 0.7478(5) 0.0257(16) Uani 1 1 d . . . . .
H27 H 0.0247 0.6434 0.6905 0.031 Uiso 1 1 calc R U . . .
H27A H 0.0651 0.6499 0.7997 0.031 Uiso 1 1 calc R U . . .
C28 C -0.0230(4) 0.5501(6) 0.7649(6) 0.035(2) Uani 1 1 d . . . . .
H28 H -0.0050 0.5171 0.8251 0.042 Uiso 1 1 calc R U . . .
H28A H -0.0641 0.5945 0.7676 0.042 Uiso 1 1 calc R U . . .
C29 C -0.0553(4) 0.4772(7) 0.6880(6) 0.039(2) Uani 1 1 d . . . . .
H29 H -0.0962 0.4401 0.7023 0.047 Uiso 1 1 calc R U . . .
H29A H -0.0782 0.5106 0.6288 0.047 Uiso 1 1 calc R U . . .
C30 C 0.0074(4) 0.4104(6) 0.6782(5) 0.0297(18) Uani 1 1 d . . . . .
H30 H -0.0142 0.3666 0.6260 0.036 Uiso 1 1 calc R U . . .
H30A H 0.0266 0.3723 0.7351 0.036 Uiso 1 1 calc R U . . .
C31 C 0.0742(4) 0.4662(5) 0.6611(5) 0.0230(16) Uani 1 1 d . . . . .
H31 H 0.1150 0.4218 0.6577 0.028 Uiso 1 1 calc R U . . .
H31A H 0.0560 0.4999 0.6014 0.028 Uiso 1 1 calc R U . . .
C32 C 0.1791(4) 0.6979(5) 0.6568(4) 0.0212(15) Uani 1 1 d . . . . .
H32 H 0.2316 0.7199 0.6597 0.025 Uiso 1 1 calc R U . . .
C33 C 0.1423(5) 0.7848(6) 0.6804(6) 0.037(2) Uani 1 1 d . . . . .
H33 H 0.1669 0.8015 0.7460 0.044 Uiso 1 1 calc R U . . .
H33A H 0.0874 0.7725 0.6720 0.044 Uiso 1 1 calc R U . . .
C34 C 0.1505(6) 0.8678(6) 0.6185(6) 0.042(2) Uani 1 1 d . . . . .
H34 H 0.2052 0.8840 0.6309 0.050 Uiso 1 1 calc R U . . .
H34A H 0.1237 0.9241 0.6326 0.050 Uiso 1 1 calc R U . . .
C35 C 0.1159(5) 0.8410(7) 0.5158(6) 0.042(2) Uani 1 1 d . . . . .
H35 H 0.0599 0.8328 0.5020 0.050 Uiso 1 1 calc R U . . .
H35A H 0.1250 0.8931 0.4768 0.050 Uiso 1 1 calc R U . . .
C36 C 0.1491(5) 0.7542(6) 0.4931(5) 0.035(2) Uani 1 1 d . . . . .
H36 H 0.2036 0.7657 0.4982 0.042 Uiso 1 1 calc R U . . .
H36A H 0.1224 0.7371 0.4282 0.042 Uiso 1 1 calc R U . . .
C37 C 0.1440(4) 0.6712(5) 0.5552(4) 0.0197(15) Uani 1 1 d . . . . .
H37 H 0.1715 0.6161 0.5403 0.024 Uiso 1 1 calc R U . . .
H37A H 0.0897 0.6532 0.5439 0.024 Uiso 1 1 calc R U . . .
Br1 Br 0.26184(4) 0.36593(5) 0.81787(4) 0.01692(17) Uani 1 1 d . . . . .
Br2 Br 0.35831(4) 0.61803(5) 0.62522(4) 0.01702(17) Uani 1 1 d . . . . .
C38 C 0.3847(4) 0.2923(5) 0.6745(4) 0.0147(13) Uani 1 1 d . . . . .
H38 H 0.3660 0.2479 0.7134 0.018 Uiso 1 1 calc R U . . .
H38A H 0.4072 0.2543 0.6343 0.018 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
C1 N1 1.324(8) . ?
C1 C2 1.416(9) . ?
C1 C38 1.512(9) . ?
C2 C3 1.374(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(10) . ?
C3 H3 0.9500 . ?
C4 C12 1.404(8) . ?
C4 C5 1.430(9) . ?
C5 C6 1.365(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.437(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.408(10) . ?
C7 C11 1.408(8) . ?
C8 C9 1.373(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(9) . ?
C9 H9 0.9500 . ?
C10 N2 1.335(9) . ?
C10 C13 1.511(9) . ?
C11 N2 1.354(8) . ?
C11 C12 1.426(9) . ?
C12 N1 1.367(8) . ?
N1 Fe1 2.157(5) . ?
N2 Fe1 2.162(5) . ?
C13 P2 1.859(6) . ?
C13 H13 0.9900 . ?
C13 H13A 0.9900 . ?
Fe1 P2 2.5172(19) . ?
Fe1 P1 2.5189(19) . ?
Fe1 Br2 2.6111(12) . ?
Fe1 Br1 2.6305(12) . ?
P1 C20 1.846(7) . ?
P1 C38 1.862(6) . ?
P1 C14 1.864(7) . ?
P2 C32 1.840(7) . ?
P2 C26 1.863(7) . ?
C14 C15 1.528(9) . ?
C14 C19 1.530(10) . ?
C14 H14 1.0000 . ?
C15 C16 1.522(10) . ?
C15 H15 0.9900 . ?
C15 H15A 0.9900 . ?
C16 C17 1.524(13) . ?
C16 H16 0.9900 . ?
C16 H16A 0.9900 . ?
C17 C18 1.510(11) . ?
C17 H17 0.9900 . ?
C17 H17A 0.9900 . ?
C18 C19 1.517(11) . ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?
C19 H19 0.9900 . ?
C19 H19A 0.9900 . ?
C20 C25 1.519(10) . ?
C20 C21 1.556(9) . ?
C20 H20 1.0000 . ?
C21 C22 1.519(9) . ?
C21 H21 0.9900 . ?
C21 H21A 0.9900 . ?
C22 C23 1.516(12) . ?
C22 H22 0.9900 . ?
C22 H22A 0.9900 . ?
C23 C24 1.520(11) . ?
C23 H23 0.9900 . ?
C23 H23A 0.9900 . ?
C24 C25 1.533(9) . ?
C24 H24 0.9900 . ?
C24 H24A 0.9900 . ?
C25 H25 0.9900 . ?
C25 H25A 0.9900 . ?
C26 C31 1.535(9) . ?
C26 C27 1.537(10) . ?
C26 H26 1.0000 . ?
C27 C28 1.539(10) . ?
C27 H27 0.9900 . ?
C27 H27A 0.9900 . ?
C28 C29 1.537(13) . ?
C28 H28 0.9900 . ?
C28 H28A 0.9900 . ?
C29 C30 1.527(12) . ?
C29 H29 0.9900 . ?
C29 H29A 0.9900 . ?
C30 C31 1.540(10) . ?
C30 H30 0.9900 . ?
C30 H30A 0.9900 . ?
C31 H31 0.9900 . ?
C31 H31A 0.9900 . ?
C32 C33 1.495(11) . ?
C32 C37 1.531(9) . ?
C32 H32 1.0000 . ?
C33 C34 1.538(12) . ?
C33 H33 0.9900 . ?
C33 H33A 0.9900 . ?
C34 C35 1.544(12) . ?
C34 H34 0.9900 . ?
C34 H34A 0.9900 . ?
C35 C36 1.456(13) . ?
C35 H35 0.9900 . ?
C35 H35A 0.9900 . ?
C36 C37 1.525(10) . ?
C36 H36 0.9900 . ?
C36 H36A 0.9900 . ?
C37 H37 0.9900 . ?
C37 H37A 0.9900 . ?
C38 H38 0.9900 . ?
C38 H38A 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 C1 C2 120.7(6) . . ?
N1 C1 C38 115.7(5) . . ?
C2 C1 C38 123.4(6) . . ?
C3 C2 C1 120.0(7) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C12 C4 C3 116.8(6) . . ?
C12 C4 C5 118.8(6) . . ?
C3 C4 C5 124.4(6) . . ?
C6 C5 C4 120.6(6) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 121.4(6) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C11 116.4(6) . . ?
C8 C7 C6 124.7(6) . . ?
C11 C7 C6 118.9(6) . . ?
C9 C8 C7 119.9(6) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.4(6) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 120.2(6) . . ?
N2 C10 C13 116.5(5) . . ?
C9 C10 C13 123.1(6) . . ?
N2 C11 C7 122.9(6) . . ?
N2 C11 C12 117.6(5) . . ?
C7 C11 C12 119.3(6) . . ?
N1 C12 C4 122.4(6) . . ?
N1 C12 C11 116.5(5) . . ?
C4 C12 C11 121.0(6) . . ?
C1 N1 C12 120.2(5) . . ?
C1 N1 Fe1 125.9(4) . . ?
C12 N1 Fe1 113.9(4) . . ?
C10 N2 C11 120.0(5) . . ?
C10 N2 Fe1 126.1(4) . . ?
C11 N2 Fe1 113.4(4) . . ?
C10 C13 P2 113.6(4) . . ?
C10 C13 H13 108.9 . . ?
P2 C13 H13 108.9 . . ?
C10 C13 H13A 108.9 . . ?
P2 C13 H13A 108.9 . . ?
H13 C13 H13A 107.7 . . ?
N1 Fe1 N2 76.2(2) . . ?
N1 Fe1 P2 154.46(14) . . ?
N2 Fe1 P2 78.81(15) . . ?
N1 Fe1 P1 78.58(14) . . ?
N2 Fe1 P1 154.74(16) . . ?
P2 Fe1 P1 126.30(6) . . ?
N1 Fe1 Br2 89.15(15) . . ?
N2 Fe1 Br2 85.53(15) . . ?
P2 Fe1 Br2 93.90(5) . . ?
P1 Fe1 Br2 94.46(5) . . ?
N1 Fe1 Br1 89.41(14) . . ?
N2 Fe1 Br1 91.25(15) . . ?
P2 Fe1 Br1 86.14(5) . . ?
P1 Fe1 Br1 88.16(5) . . ?
Br2 Fe1 Br1 176.71(4) . . ?
C20 P1 C38 103.5(3) . . ?
C20 P1 C14 105.2(3) . . ?
C38 P1 C14 101.0(3) . . ?
C20 P1 Fe1 127.5(3) . . ?
C38 P1 Fe1 95.9(2) . . ?
C14 P1 Fe1 118.2(2) . . ?
C32 P2 C13 102.8(3) . . ?
C32 P2 C26 111.7(3) . . ?
C13 P2 C26 102.0(3) . . ?
C32 P2 Fe1 115.5(3) . . ?
C13 P2 Fe1 98.2(2) . . ?
C26 P2 Fe1 122.2(2) . . ?
C15 C14 C19 111.3(6) . . ?
C15 C14 P1 111.4(5) . . ?
C19 C14 P1 116.1(5) . . ?
C15 C14 H14 105.7 . . ?
C19 C14 H14 105.7 . . ?
P1 C14 H14 105.7 . . ?
C16 C15 C14 111.3(6) . . ?
C16 C15 H15 109.4 . . ?
C14 C15 H15 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
H15 C15 H15A 108.0 . . ?
C15 C16 C17 112.1(7) . . ?
C15 C16 H16 109.2 . . ?
C17 C16 H16 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
H16 C16 H16A 107.9 . . ?
C18 C17 C16 112.0(6) . . ?
C18 C17 H17 109.2 . . ?
C16 C17 H17 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
H17 C17 H17A 107.9 . . ?
C17 C18 C19 113.8(7) . . ?
C17 C18 H18 108.8 . . ?
C19 C18 H18 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
H18 C18 H18A 107.7 . . ?
C18 C19 C14 111.1(6) . . ?
C18 C19 H19 109.4 . . ?
C14 C19 H19 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C14 C19 H19A 109.4 . . ?
H19 C19 H19A 108.0 . . ?
C25 C20 C21 109.5(6) . . ?
C25 C20 P1 113.4(4) . . ?
C21 C20 P1 111.0(5) . . ?
C25 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
P1 C20 H20 107.6 . . ?
C22 C21 C20 110.1(6) . . ?
C22 C21 H21 109.6 . . ?
C20 C21 H21 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
H21 C21 H21A 108.2 . . ?
C23 C22 C21 112.3(7) . . ?
C23 C22 H22 109.1 . . ?
C21 C22 H22 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
H22 C22 H22A 107.9 . . ?
C22 C23 C24 111.6(7) . . ?
C22 C23 H23 109.3 . . ?
C24 C23 H23 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
H23 C23 H23A 108.0 . . ?
C23 C24 C25 112.4(6) . . ?
C23 C24 H24 109.1 . . ?
C25 C24 H24 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
H24 C24 H24A 107.9 . . ?
C20 C25 C24 110.6(6) . . ?
C20 C25 H25 109.5 . . ?
C24 C25 H25 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
H25 C25 H25A 108.1 . . ?
C31 C26 C27 110.5(5) . . ?
C31 C26 P2 110.6(4) . . ?
C27 C26 P2 118.0(5) . . ?
C31 C26 H26 105.6 . . ?
C27 C26 H26 105.6 . . ?
P2 C26 H26 105.6 . . ?
C26 C27 C28 110.6(6) . . ?
C26 C27 H27 109.5 . . ?
C28 C27 H27 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
H27 C27 H27A 108.1 . . ?
C29 C28 C27 111.0(7) . . ?
C29 C28 H28 109.4 . . ?
C27 C28 H28 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
H28 C28 H28A 108.0 . . ?
C30 C29 C28 111.0(6) . . ?
C30 C29 H29 109.4 . . ?
C28 C29 H29 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
H29 C29 H29A 108.0 . . ?
C29 C30 C31 110.9(7) . . ?
C29 C30 H30 109.5 . . ?
C31 C30 H30 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
H30 C30 H30A 108.0 . . ?
C26 C31 C30 110.9(6) . . ?
C26 C31 H31 109.5 . . ?
C30 C31 H31 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
H31 C31 H31A 108.1 . . ?
C33 C32 C37 111.1(6) . . ?
C33 C32 P2 123.5(5) . . ?
C37 C32 P2 109.9(5) . . ?
C33 C32 H32 103.2 . . ?
C37 C32 H32 103.2 . . ?
P2 C32 H32 103.2 . . ?
C32 C33 C34 110.4(7) . . ?
C32 C33 H33 109.6 . . ?
C34 C33 H33 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
H33 C33 H33A 108.1 . . ?
C33 C34 C35 110.1(8) . . ?
C33 C34 H34 109.6 . . ?
C35 C34 H34 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
H34 C34 H34A 108.1 . . ?
C36 C35 C34 111.8(7) . . ?
C36 C35 H35 109.2 . . ?
C34 C35 H35 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
H35 C35 H35A 107.9 . . ?
C35 C36 C37 113.3(7) . . ?
C35 C36 H36 108.9 . . ?
C37 C36 H36 108.9 . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
H36 C36 H36A 107.7 . . ?
C36 C37 C32 110.4(6) . . ?
C36 C37 H37 109.6 . . ?
C32 C37 H37 109.6 . . ?
C36 C37 H37A 109.6 . . ?
C32 C37 H37A 109.6 . . ?
H37 C37 H37A 108.1 . . ?
C1 C38 P1 112.9(5) . . ?
C1 C38 H38 109.0 . . ?
P1 C38 H38 109.0 . . ?
C1 C38 H38A 109.0 . . ?
P1 C38 H38A 109.0 . . ?
H38 C38 H38A 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.3(10) . . . . ?
C38 C1 C2 C3 -173.8(6) . . . . ?
C1 C2 C3 C4 1.4(10) . . . . ?
C2 C3 C4 C12 -1.4(9) . . . . ?
C2 C3 C4 C5 175.6(6) . . . . ?
C12 C4 C5 C6 2.2(9) . . . . ?
C3 C4 C5 C6 -174.7(6) . . . . ?
C4 C5 C6 C7 -1.9(10) . . . . ?
C5 C6 C7 C8 178.1(6) . . . . ?
C5 C6 C7 C11 0.7(9) . . . . ?
C11 C7 C8 C9 3.0(9) . . . . ?
C6 C7 C8 C9 -174.4(6) . . . . ?
C7 C8 C9 C10 0.1(10) . . . . ?
C8 C9 C10 N2 -3.7(10) . . . . ?
C8 C9 C10 C13 171.7(6) . . . . ?
C8 C7 C11 N2 -2.9(9) . . . . ?
C6 C7 C11 N2 174.7(6) . . . . ?
C8 C7 C11 C12 -177.5(6) . . . . ?
C6 C7 C11 C12 0.1(9) . . . . ?
C3 C4 C12 N1 -1.3(9) . . . . ?
C5 C4 C12 N1 -178.5(6) . . . . ?
C3 C4 C12 C11 175.8(6) . . . . ?
C5 C4 C12 C11 -1.4(9) . . . . ?
N2 C11 C12 N1 2.6(8) . . . . ?
C7 C11 C12 N1 177.5(5) . . . . ?
N2 C11 C12 C4 -174.6(5) . . . . ?
C7 C11 C12 C4 0.3(9) . . . . ?
C2 C1 N1 C12 -3.9(9) . . . . ?
C38 C1 N1 C12 171.5(5) . . . . ?
C2 C1 N1 Fe1 173.0(4) . . . . ?
C38 C1 N1 Fe1 -11.6(8) . . . . ?
C4 C12 N1 C1 4.0(9) . . . . ?
C11 C12 N1 C1 -173.2(5) . . . . ?
C4 C12 N1 Fe1 -173.2(5) . . . . ?
C11 C12 N1 Fe1 9.6(7) . . . . ?
C9 C10 N2 C11 3.9(9) . . . . ?
C13 C10 N2 C11 -171.8(5) . . . . ?
C9 C10 N2 Fe1 -167.6(5) . . . . ?
C13 C10 N2 Fe1 16.8(8) . . . . ?
C7 C11 N2 C10 -0.6(9) . . . . ?
C12 C11 N2 C10 174.1(6) . . . . ?
C7 C11 N2 Fe1 171.9(5) . . . . ?
C12 C11 N2 Fe1 -13.4(7) . . . . ?
N2 C10 C13 P2 -29.2(8) . . . . ?
C9 C10 C13 P2 155.3(5) . . . . ?
C10 C13 P2 C32 -93.4(5) . . . . ?
C10 C13 P2 C26 150.8(5) . . . . ?
C10 C13 P2 Fe1 25.2(5) . . . . ?
C20 P1 C14 C15 -60.7(5) . . . . ?
C38 P1 C14 C15 -168.1(5) . . . . ?
Fe1 P1 C14 C15 88.9(5) . . . . ?
C20 P1 C14 C19 68.1(6) . . . . ?
C38 P1 C14 C19 -39.4(5) . . . . ?
Fe1 P1 C14 C19 -142.3(4) . . . . ?
C19 C14 C15 C16 55.9(8) . . . . ?
P1 C14 C15 C16 -172.8(5) . . . . ?
C14 C15 C16 C17 -54.6(9) . . . . ?
C15 C16 C17 C18 51.9(10) . . . . ?
C16 C17 C18 C19 -51.3(10) . . . . ?
C17 C18 C19 C14 52.5(9) . . . . ?
C15 C14 C19 C18 -54.3(8) . . . . ?
P1 C14 C19 C18 176.9(5) . . . . ?
C38 P1 C20 C25 -41.8(6) . . . . ?
C14 P1 C20 C25 -147.5(5) . . . . ?
Fe1 P1 C20 C25 66.7(6) . . . . ?
C38 P1 C20 C21 -165.5(5) . . . . ?
C14 P1 C20 C21 88.8(5) . . . . ?
Fe1 P1 C20 C21 -57.0(6) . . . . ?
C25 C20 C21 C22 58.7(8) . . . . ?
P1 C20 C21 C22 -175.4(5) . . . . ?
C20 C21 C22 C23 -56.5(9) . . . . ?
C21 C22 C23 C24 53.3(10) . . . . ?
C22 C23 C24 C25 -52.4(10) . . . . ?
C21 C20 C25 C24 -58.0(8) . . . . ?
P1 C20 C25 C24 177.5(5) . . . . ?
C23 C24 C25 C20 55.6(9) . . . . ?
C32 P2 C26 C31 90.1(5) . . . . ?
C13 P2 C26 C31 -160.8(5) . . . . ?
Fe1 P2 C26 C31 -52.9(5) . . . . ?
C32 P2 C26 C27 -38.4(6) . . . . ?
C13 P2 C26 C27 70.7(6) . . . . ?
Fe1 P2 C26 C27 178.6(4) . . . . ?
C31 C26 C27 C28 57.0(8) . . . . ?
P2 C26 C27 C28 -174.5(5) . . . . ?
C26 C27 C28 C29 -56.5(8) . . . . ?
C27 C28 C29 C30 56.1(9) . . . . ?
C28 C29 C30 C31 -56.0(9) . . . . ?
C27 C26 C31 C30 -57.1(8) . . . . ?
P2 C26 C31 C30 170.4(5) . . . . ?
C29 C30 C31 C26 56.7(8) . . . . ?
C13 P2 C32 C33 -47.2(7) . . . . ?
C26 P2 C32 C33 61.5(7) . . . . ?
Fe1 P2 C32 C33 -152.9(6) . . . . ?
C13 P2 C32 C37 178.4(5) . . . . ?
C26 P2 C32 C37 -72.9(6) . . . . ?
Fe1 P2 C32 C37 72.7(5) . . . . ?
C37 C32 C33 C34 -57.8(9) . . . . ?
P2 C32 C33 C34 168.3(6) . . . . ?
C32 C33 C34 C35 56.5(10) . . . . ?
C33 C34 C35 C36 -54.7(10) . . . . ?
C34 C35 C36 C37 54.1(10) . . . . ?
C35 C36 C37 C32 -54.1(9) . . . . ?
C33 C32 C37 C36 55.5(8) . . . . ?
P2 C32 C37 C36 -164.2(5) . . . . ?
N1 C1 C38 P1 33.3(7) . . . . ?
C2 C1 C38 P1 -151.4(5) . . . . ?
C20 P1 C38 C1 97.1(5) . . . . ?
C14 P1 C38 C1 -154.1(5) . . . . ?
Fe1 P1 C38 C1 -33.8(5) . . . . ?

_refine_diff_density_max         1.829
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.182

####################################################################### 
# 
# 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_take140
_audit_block_doi                 10.5517/ccdc.csd.cc20nfch
_database_code_depnum_ccdc_archive 'CCDC 1866676'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT04168G 2018
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2019-01-09 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            'C39 H30 Fe N2 O P2'
_chemical_formula_weight         660.44

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'
O O 0.0106 0.0060 '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                   9.8699(9)
_cell_length_b                   10.7795(13)
_cell_length_c                   16.578(2)
_cell_angle_alpha                82.081(11)
_cell_angle_beta                 75.1840(10)
_cell_angle_gamma                65.260(8)
_cell_volume                     1547.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3894
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19942
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.048
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             6630
_reflns_number_gt                5242
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP3 for windows'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+2.0077P] 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         6630
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6264(4) 0.5203(3) 0.37253(19) 0.0224(6) Uani 1 1 d . . . . .
H1 H 0.6056 0.5057 0.4340 0.027 Uiso 1 1 calc R U . . .
H1A H 0.6683 0.5914 0.3580 0.027 Uiso 1 1 calc R U . . .
C2 C 0.4820(4) 0.5639(3) 0.34158(18) 0.0201(6) Uani 1 1 d . . . . .
C3 C 0.3382(4) 0.6536(3) 0.38035(19) 0.0252(7) Uani 1 1 d . . . . .
H3 H 0.3263 0.6933 0.4308 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2099(4) 0.6871(3) 0.3470(2) 0.0248(7) Uani 1 1 d . . . . .
H4 H 0.1116 0.7470 0.3751 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2286(3) 0.6313(3) 0.27177(19) 0.0211(6) Uani 1 1 d . . . . .
C6 C 0.1106(4) 0.6522(3) 0.2290(2) 0.0241(7) Uani 1 1 d . . . . .
H6 H 0.0085 0.7121 0.2518 0.029 Uiso 1 1 calc R U . . .
C7 C 0.1402(4) 0.5894(3) 0.1572(2) 0.0229(6) Uani 1 1 d . . . . .
H7 H 0.0586 0.6067 0.1311 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2928(3) 0.4967(3) 0.11946(19) 0.0202(6) Uani 1 1 d . . . . .
C9 C 0.3344(4) 0.4218(3) 0.04844(19) 0.0220(6) Uani 1 1 d . . . . .
H9 H 0.2604 0.4309 0.0184 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4882(4) 0.3324(3) 0.02227(18) 0.0207(6) Uani 1 1 d . . . . .
H10 H 0.5183 0.2812 -0.0263 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5963(3) 0.3176(3) 0.06588(17) 0.0191(6) Uani 1 1 d . . . . .
C12 C 0.4086(3) 0.4784(3) 0.16045(18) 0.0181(6) Uani 1 1 d . . . . .
C13 C 0.3783(3) 0.5421(3) 0.23429(18) 0.0176(6) Uani 1 1 d . . . . .
C14 C 0.7628(3) 0.2222(3) 0.04546(17) 0.0202(6) Uani 1 1 d . . . . .
H14 H 0.8243 0.2675 0.0067 0.024 Uiso 1 1 calc R U . . .
H14A H 0.7772 0.1387 0.0198 0.024 Uiso 1 1 calc R U . . .
C15 C 0.9503(4) 0.3445(3) 0.33249(19) 0.0211(6) Uani 1 1 d . . . . .
C16 C 1.0771(4) 0.2975(3) 0.26702(19) 0.0208(6) Uani 1 1 d . . . . .
H16 H 1.0660 0.2770 0.2158 0.025 Uiso 1 1 calc R U . . .
C17 C 1.2211(4) 0.2803(3) 0.2759(2) 0.0256(7) Uani 1 1 d . . . . .
H17 H 1.3077 0.2468 0.2311 0.031 Uiso 1 1 calc R U . . .
C18 C 1.2370(4) 0.3118(3) 0.3498(2) 0.0282(7) Uani 1 1 d . . . . .
H18 H 1.3348 0.3007 0.3557 0.034 Uiso 1 1 calc R U . . .
C19 C 1.1108(4) 0.3600(4) 0.4157(2) 0.0300(7) Uani 1 1 d . . . . .
H19 H 1.1221 0.3826 0.4663 0.036 Uiso 1 1 calc R U . . .
C20 C 0.9683(4) 0.3749(3) 0.4074(2) 0.0255(7) Uani 1 1 d . . . . .
H20 H 0.8826 0.4059 0.4528 0.031 Uiso 1 1 calc R U . . .
C21 C 0.7389(3) 0.2247(3) 0.39741(17) 0.0196(6) Uani 1 1 d . . . . .
C22 C 0.8609(4) 0.1037(3) 0.41022(19) 0.0237(7) Uani 1 1 d . . . . .
H22 H 0.9620 0.0905 0.3812 0.028 Uiso 1 1 calc R U . . .
C23 C 0.8358(4) 0.0022(3) 0.4650(2) 0.0281(7) Uani 1 1 d . . . . .
H23 H 0.9200 -0.0799 0.4735 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6887(4) 0.0197(3) 0.5076(2) 0.0289(7) Uani 1 1 d . . . . .
H24 H 0.6723 -0.0504 0.5450 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5664(4) 0.1389(3) 0.49566(19) 0.0264(7) Uani 1 1 d . . . . .
H25 H 0.4658 0.1514 0.5253 0.032 Uiso 1 1 calc R U . . .
C26 C 0.5901(4) 0.2411(3) 0.44015(18) 0.0214(6) Uani 1 1 d . . . . .
H26 H 0.5052 0.3221 0.4311 0.026 Uiso 1 1 calc R U . . .
C27 C 1.0258(3) 0.0981(3) 0.12641(18) 0.0189(6) Uani 1 1 d . . . . .
C28 C 1.1122(3) 0.1584(3) 0.06720(19) 0.0229(6) Uani 1 1 d . . . . .
H28 H 1.0630 0.2334 0.0327 0.027 Uiso 1 1 calc R U . . .
C29 C 1.2688(4) 0.1086(3) 0.0590(2) 0.0277(7) Uani 1 1 d . . . . .
H29 H 1.3265 0.1489 0.0180 0.033 Uiso 1 1 calc R U . . .
C30 C 1.3431(4) 0.0006(4) 0.1098(2) 0.0294(7) Uani 1 1 d . . . . .
H30 H 1.4503 -0.0313 0.1046 0.035 Uiso 1 1 calc R U . . .
C31 C 1.2588(4) -0.0597(3) 0.1680(2) 0.0290(7) Uani 1 1 d . . . . .
H31 H 1.3089 -0.1344 0.2024 0.035 Uiso 1 1 calc R U . . .
C32 C 1.1014(4) -0.0119(3) 0.1767(2) 0.0243(7) Uani 1 1 d . . . . .
H32 H 1.0449 -0.0542 0.2170 0.029 Uiso 1 1 calc R U . . .
C33 C 0.7568(3) 0.0395(3) 0.18601(18) 0.0180(6) Uani 1 1 d . . . . .
C34 C 0.6390(4) 0.0560(3) 0.25579(19) 0.0270(7) Uani 1 1 d . . . . .
H34 H 0.5995 0.1348 0.2881 0.032 Uiso 1 1 calc R U . . .
C35 C 0.5783(5) -0.0425(4) 0.2789(2) 0.0376(9) Uani 1 1 d . . . . .
H35 H 0.4972 -0.0300 0.3267 0.045 Uiso 1 1 calc R U . . .
C36 C 0.6342(4) -0.1576(4) 0.2332(2) 0.0317(8) Uani 1 1 d . . . . .
H36 H 0.5918 -0.2242 0.2493 0.038 Uiso 1 1 calc R U . . .
C37 C 0.7530(4) -0.1759(3) 0.1636(2) 0.0285(7) Uani 1 1 d . . . . .
H37 H 0.7929 -0.2555 0.1319 0.034 Uiso 1 1 calc R U . . .
C38 C 0.8133(3) -0.0777(3) 0.1405(2) 0.0236(7) Uani 1 1 d . . . . .
H38 H 0.8946 -0.0907 0.0927 0.028 Uiso 1 1 calc R U . . .
C39 C 0.8163(3) 0.4542(3) 0.14202(18) 0.0198(6) Uani 1 1 d . . . . .
O1 O 0.8967(3) 0.5013(2) 0.09757(14) 0.0261(5) Uani 1 1 d . . . . .
P1 P 0.76527(9) 0.35783(7) 0.32100(4) 0.01731(17) Uani 1 1 d . . . . .
P2 P 0.81774(8) 0.18063(7) 0.14877(4) 0.01602(17) Uani 1 1 d . . . . .
Fe1 Fe 0.69429(5) 0.38058(4) 0.20430(2) 0.01601(13) Uani 1 1 d . . . . .
N1 N 0.5048(3) 0.5057(2) 0.26815(15) 0.0179(5) Uani 1 1 d . . . . .
N2 N 0.5590(3) 0.3903(2) 0.13527(15) 0.0172(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.504(4) . ?
C1 P1 1.865(3) . ?
C1 H1 0.9900 . ?
C1 H1A 0.9900 . ?
C2 N1 1.371(4) . ?
C2 C3 1.385(4) . ?
C3 C4 1.400(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(4) . ?
C4 H4 0.9500 . ?
C5 C13 1.414(4) . ?
C5 C6 1.437(5) . ?
C6 C7 1.356(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.446(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(4) . ?
C8 C12 1.406(4) . ?
C9 C10 1.406(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 N2 1.365(4) . ?
C11 C14 1.507(4) . ?
C12 N2 1.375(4) . ?
C12 C13 1.390(4) . ?
C13 N1 1.384(4) . ?
C14 P2 1.868(3) . ?
C14 H14 0.9900 . ?
C14 H14A 0.9900 . ?
C15 C16 1.388(4) . ?
C15 C20 1.397(4) . ?
C15 P1 1.829(3) . ?
C16 C17 1.397(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.392(4) . ?
C21 C26 1.406(4) . ?
C21 P1 1.837(3) . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.401(4) . ?
C27 C28 1.404(4) . ?
C27 P2 1.822(3) . ?
C28 C29 1.384(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.385(4) . ?
C33 C38 1.391(4) . ?
C33 P2 1.837(3) . ?
C34 C35 1.391(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 O1 1.169(4) . ?
C39 Fe1 1.756(3) . ?
P1 Fe1 2.1707(9) . ?
P2 Fe1 2.1800(9) . ?
Fe1 N1 1.926(2) . ?
Fe1 N2 1.933(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 P1 107.1(2) . . ?
C2 C1 H1 110.3 . . ?
P1 C1 H1 110.3 . . ?
C2 C1 H1A 110.3 . . ?
P1 C1 H1A 110.3 . . ?
H1 C1 H1A 108.6 . . ?
N1 C2 C3 121.2(3) . . ?
N1 C2 C1 113.1(2) . . ?
C3 C2 C1 125.8(3) . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C13 117.0(3) . . ?
C4 C5 C6 126.8(3) . . ?
C13 C5 C6 116.2(3) . . ?
C7 C6 C5 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 121.7(3) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C9 C8 C12 117.6(3) . . ?
C9 C8 C7 126.3(3) . . ?
C12 C8 C7 116.0(3) . . ?
C8 C9 C10 118.5(3) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N2 C11 C10 121.6(3) . . ?
N2 C11 C14 112.5(3) . . ?
C10 C11 C14 125.9(3) . . ?
N2 C12 C13 113.6(3) . . ?
N2 C12 C8 124.0(3) . . ?
C13 C12 C8 122.3(3) . . ?
N1 C13 C12 114.1(3) . . ?
N1 C13 C5 124.2(3) . . ?
C12 C13 C5 121.6(3) . . ?
C11 C14 P2 104.02(19) . . ?
C11 C14 H14 111.0 . . ?
P2 C14 H14 111.0 . . ?
C11 C14 H14A 111.0 . . ?
P2 C14 H14A 111.0 . . ?
H14 C14 H14A 109.0 . . ?
C16 C15 C20 119.1(3) . . ?
C16 C15 P1 119.5(2) . . ?
C20 C15 P1 121.3(2) . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C15 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C22 C21 C26 118.8(3) . . ?
C22 C21 P1 121.9(2) . . ?
C26 C21 P1 119.2(2) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C32 C27 C28 118.7(3) . . ?
C32 C27 P2 120.8(2) . . ?
C28 C27 P2 119.7(2) . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 119.1(3) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C34 C33 C38 118.5(3) . . ?
C34 C33 P2 119.4(2) . . ?
C38 C33 P2 121.6(2) . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 119.5(3) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C33 121.2(3) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
O1 C39 Fe1 177.1(3) . . ?
C15 P1 C21 100.19(14) . . ?
C15 P1 C1 103.71(14) . . ?
C21 P1 C1 103.60(14) . . ?
C15 P1 Fe1 126.24(10) . . ?
C21 P1 Fe1 118.43(10) . . ?
C1 P1 Fe1 101.84(10) . . ?
C27 P2 C33 104.02(13) . . ?
C27 P2 C14 106.23(13) . . ?
C33 P2 C14 100.19(14) . . ?
C27 P2 Fe1 121.55(10) . . ?
C33 P2 Fe1 121.44(10) . . ?
C14 P2 Fe1 100.08(10) . . ?
C39 Fe1 N1 115.81(12) . . ?
C39 Fe1 N2 104.93(12) . . ?
N1 Fe1 N2 81.03(11) . . ?
C39 Fe1 P1 98.78(10) . . ?
N1 Fe1 P1 81.99(8) . . ?
N2 Fe1 P1 155.13(7) . . ?
C39 Fe1 P2 95.60(10) . . ?
N1 Fe1 P2 146.52(8) . . ?
N2 Fe1 P2 79.83(8) . . ?
P1 Fe1 P2 105.46(3) . . ?
C2 N1 C13 117.0(2) . . ?
C2 N1 Fe1 127.6(2) . . ?
C13 N1 Fe1 115.37(19) . . ?
C11 N2 C12 117.2(3) . . ?
C11 N2 Fe1 127.0(2) . . ?
C12 N2 Fe1 115.77(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 N1 -20.4(3) . . . . ?
P1 C1 C2 C3 159.9(3) . . . . ?
N1 C2 C3 C4 0.9(5) . . . . ?
C1 C2 C3 C4 -179.4(3) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
C3 C4 C5 C13 0.6(4) . . . . ?
C3 C4 C5 C6 179.0(3) . . . . ?
C4 C5 C6 C7 -177.8(3) . . . . ?
C13 C5 C6 C7 0.6(4) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
C6 C7 C8 C9 176.5(3) . . . . ?
C6 C7 C8 C12 -1.5(4) . . . . ?
C12 C8 C9 C10 0.3(4) . . . . ?
C7 C8 C9 C10 -177.7(3) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 C10 C11 N2 -0.9(4) . . . . ?
C9 C10 C11 C14 178.0(3) . . . . ?
C9 C8 C12 N2 -0.8(4) . . . . ?
C7 C8 C12 N2 177.4(3) . . . . ?
C9 C8 C12 C13 -176.3(3) . . . . ?
C7 C8 C12 C13 1.9(4) . . . . ?
N2 C12 C13 N1 0.4(4) . . . . ?
C8 C12 C13 N1 176.3(2) . . . . ?
N2 C12 C13 C5 -177.0(2) . . . . ?
C8 C12 C13 C5 -1.1(4) . . . . ?
C4 C5 C13 N1 1.2(4) . . . . ?
C6 C5 C13 N1 -177.4(3) . . . . ?
C4 C5 C13 C12 178.4(3) . . . . ?
C6 C5 C13 C12 -0.2(4) . . . . ?
N2 C11 C14 P2 28.2(3) . . . . ?
C10 C11 C14 P2 -150.9(3) . . . . ?
C20 C15 C16 C17 0.3(4) . . . . ?
P1 C15 C16 C17 -176.9(2) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C18 C19 C20 C15 -1.3(5) . . . . ?
C16 C15 C20 C19 0.9(5) . . . . ?
P1 C15 C20 C19 177.9(3) . . . . ?
C26 C21 C22 C23 -0.9(5) . . . . ?
P1 C21 C22 C23 -176.4(3) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 C26 0.8(5) . . . . ?
C24 C25 C26 C21 -1.4(5) . . . . ?
C22 C21 C26 C25 1.5(5) . . . . ?
P1 C21 C26 C25 177.2(2) . . . . ?
C32 C27 C28 C29 0.3(4) . . . . ?
P2 C27 C28 C29 170.0(2) . . . . ?
C27 C28 C29 C30 -1.2(5) . . . . ?
C28 C29 C30 C31 1.6(5) . . . . ?
C29 C30 C31 C32 -1.0(5) . . . . ?
C30 C31 C32 C27 0.1(5) . . . . ?
C28 C27 C32 C31 0.2(5) . . . . ?
P2 C27 C32 C31 -169.3(3) . . . . ?
C38 C33 C34 C35 -0.6(5) . . . . ?
P2 C33 C34 C35 171.9(3) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C34 C35 C36 C37 0.3(6) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C36 C37 C38 C33 0.0(5) . . . . ?
C34 C33 C38 C37 0.5(5) . . . . ?
P2 C33 C38 C37 -171.9(3) . . . . ?
C16 C15 P1 C21 112.7(2) . . . . ?
C20 C15 P1 C21 -64.3(3) . . . . ?
C16 C15 P1 C1 -140.4(2) . . . . ?
C20 C15 P1 C1 42.5(3) . . . . ?
C16 C15 P1 Fe1 -24.3(3) . . . . ?
C20 C15 P1 Fe1 158.7(2) . . . . ?
C22 C21 P1 C15 -36.2(3) . . . . ?
C26 C21 P1 C15 148.2(2) . . . . ?
C22 C21 P1 C1 -143.2(3) . . . . ?
C26 C21 P1 C1 41.3(3) . . . . ?
C22 C21 P1 Fe1 105.1(3) . . . . ?
C26 C21 P1 Fe1 -70.5(3) . . . . ?
C2 C1 P1 C15 161.2(2) . . . . ?
C2 C1 P1 C21 -94.5(2) . . . . ?
C2 C1 P1 Fe1 28.9(2) . . . . ?
C32 C27 P2 C33 -36.4(3) . . . . ?
C28 C27 P2 C33 154.2(2) . . . . ?
C32 C27 P2 C14 -141.6(3) . . . . ?
C28 C27 P2 C14 49.0(3) . . . . ?
C32 C27 P2 Fe1 105.3(2) . . . . ?
C28 C27 P2 Fe1 -64.2(3) . . . . ?
C34 C33 P2 C27 135.6(3) . . . . ?
C38 C33 P2 C27 -52.2(3) . . . . ?
C34 C33 P2 C14 -114.7(3) . . . . ?
C38 C33 P2 C14 57.6(3) . . . . ?
C34 C33 P2 Fe1 -6.1(3) . . . . ?
C38 C33 P2 Fe1 166.1(2) . . . . ?
C11 C14 P2 C27 -167.33(19) . . . . ?
C11 C14 P2 C33 84.7(2) . . . . ?
C11 C14 P2 Fe1 -40.1(2) . . . . ?
C3 C2 N1 C13 0.9(4) . . . . ?
C1 C2 N1 C13 -178.9(2) . . . . ?
C3 C2 N1 Fe1 179.5(2) . . . . ?
C1 C2 N1 Fe1 -0.2(4) . . . . ?
C12 C13 N1 C2 -179.3(2) . . . . ?
C5 C13 N1 C2 -1.9(4) . . . . ?
C12 C13 N1 Fe1 1.9(3) . . . . ?
C5 C13 N1 Fe1 179.2(2) . . . . ?
C10 C11 N2 C12 0.5(4) . . . . ?
C14 C11 N2 C12 -178.6(2) . . . . ?
C10 C11 N2 Fe1 179.1(2) . . . . ?
C14 C11 N2 Fe1 0.0(3) . . . . ?
C13 C12 N2 C11 176.3(2) . . . . ?
C8 C12 N2 C11 0.4(4) . . . . ?
C13 C12 N2 Fe1 -2.5(3) . . . . ?
C8 C12 N2 Fe1 -178.4(2) . . . . ?

_refine_diff_density_max         0.895
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_take159_a
_audit_block_doi                 10.5517/ccdc.csd.cc20nffk
_database_code_depnum_ccdc_archive 'CCDC 1866678'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT04168G 2018
_audit_update_record             
;
2018-09-10 deposited with the CCDC.
2019-01-09 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            'C38 H56 Fe N2 P2'
_chemical_formula_weight         658.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   15.1645(19)
_cell_length_b                   13.1906(19)
_cell_length_c                   16.823(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3365.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    8026
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.573
_shelx_estimated_absorpt_T_min   0.425
_shelx_estimated_absorpt_T_max   0.501
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            41837
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.089
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7631
_reflns_number_gt                6809
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.991

_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP3 for windows'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+0.9722P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2933 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.336(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7631
_refine_ls_number_parameters     396
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0933(2) 0.6789(3) 0.3697(2) 0.0228(7) Uani 1 1 d . . . . .
H1 H 0.0423 0.7036 0.4010 0.027 Uiso 1 1 calc R U . . .
H1A H 0.0804 0.6888 0.3126 0.027 Uiso 1 1 calc R U . . .
C2 C 0.1095(2) 0.5696(3) 0.38661(19) 0.0226(7) Uani 1 1 d . . . . .
C3 C 0.0643(2) 0.4894(3) 0.3518(2) 0.0290(8) Uani 1 1 d . . . . .
H3 H 0.0204 0.5031 0.3130 0.035 Uiso 1 1 calc R U . . .
C4 C 0.0822(3) 0.3890(3) 0.3731(2) 0.0334(9) Uani 1 1 d . . . . .
H4 H 0.0509 0.3346 0.3491 0.040 Uiso 1 1 calc R U . . .
C5 C 0.1465(3) 0.3702(3) 0.4296(2) 0.0301(9) Uani 1 1 d . . . . .
C6 C 0.1751(3) 0.2726(3) 0.4566(2) 0.0360(10) Uani 1 1 d . . . . .
H6 H 0.1457 0.2138 0.4377 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2430(3) 0.2616(3) 0.5084(2) 0.0383(11) Uani 1 1 d . . . . .
H7 H 0.2608 0.1952 0.5232 0.046 Uiso 1 1 calc R U . . .
H7A H 0.331(3) 0.673(3) 0.454(3) 0.047(13) Uiso 1 1 d . . . . .
H7B H 0.167(3) 0.698(3) 0.537(2) 0.044(12) Uiso 1 1 d . . . . .
C8 C 0.2893(3) 0.3475(2) 0.5420(2) 0.0301(8) Uani 1 1 d . . . . .
C9 C 0.3586(3) 0.3455(2) 0.5950(2) 0.0333(9) Uani 1 1 d . . . . .
H9 H 0.3811 0.2827 0.6138 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3955(3) 0.4372(3) 0.6208(2) 0.0295(8) Uani 1 1 d . . . . .
H10 H 0.4433 0.4361 0.6572 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3630(2) 0.5299(2) 0.5940(2) 0.0232(7) Uani 1 1 d . . . . .
C12 C 0.2591(2) 0.4440(2) 0.51676(18) 0.0230(7) Uani 1 1 d . . . . .
C13 C 0.1918(2) 0.4547(2) 0.4622(2) 0.0244(7) Uani 1 1 d . . . . .
C14 C 0.4006(2) 0.6311(2) 0.61489(19) 0.0219(7) Uani 1 1 d . . . . .
H14 H 0.4558 0.6428 0.5849 0.026 Uiso 1 1 calc R U . . .
H14A H 0.4141 0.6338 0.6724 0.026 Uiso 1 1 calc R U . . .
N1 N 0.17471(18) 0.5535(2) 0.44087(16) 0.0201(6) Uani 1 1 d . . . . .
N2 N 0.29486(19) 0.53484(19) 0.54195(16) 0.0206(6) Uani 1 1 d . . . . .
P1 P 0.19469(5) 0.74904(6) 0.39807(5) 0.01536(16) Uani 1 1 d . . . . .
P2 P 0.31754(5) 0.72981(6) 0.58903(5) 0.01605(17) Uani 1 1 d . . . . .
C15 C 0.1534(2) 0.8812(2) 0.40557(18) 0.0173(6) Uani 1 1 d . . . . .
H15 H 0.2062 0.9264 0.4037 0.021 Uiso 1 1 calc R U . . .
C16 C 0.1088(2) 0.8997(2) 0.48566(19) 0.0203(6) Uani 1 1 d . . . . .
H16 H 0.1499 0.8810 0.5290 0.024 Uiso 1 1 calc R U . . .
H16A H 0.0560 0.8560 0.4901 0.024 Uiso 1 1 calc R U . . .
C17 C 0.0816(2) 1.0109(2) 0.4952(2) 0.0234(6) Uani 1 1 d . . . . .
H17 H 0.0510 1.0199 0.5467 0.028 Uiso 1 1 calc R U . . .
H17A H 0.1349 1.0542 0.4954 0.028 Uiso 1 1 calc R U . . .
C18 C 0.0206(2) 1.0440(3) 0.4278(2) 0.0296(8) Uani 1 1 d . . . . .
H18 H 0.0065 1.1169 0.4337 0.036 Uiso 1 1 calc R U . . .
H18A H -0.0352 1.0053 0.4306 0.036 Uiso 1 1 calc R U . . .
C19 C 0.0646(2) 1.0259(3) 0.3472(2) 0.0294(8) Uani 1 1 d . . . . .
H19 H 0.0230 1.0442 0.3042 0.035 Uiso 1 1 calc R U . . .
H19A H 0.1172 1.0700 0.3424 0.035 Uiso 1 1 calc R U . . .
C20 C 0.0922(2) 0.9152(3) 0.3378(2) 0.0265(7) Uani 1 1 d . . . . .
H20 H 0.1230 0.9066 0.2863 0.032 Uiso 1 1 calc R U . . .
H20A H 0.0390 0.8718 0.3372 0.032 Uiso 1 1 calc R U . . .
C21 C 0.2552(2) 0.7504(3) 0.3021(2) 0.0179(7) Uani 1 1 d . . . . .
H21 H 0.2141 0.7774 0.2607 0.022 Uiso 1 1 calc R U . . .
C22 C 0.3365(2) 0.8187(2) 0.3030(2) 0.0216(7) Uani 1 1 d . . . . .
H22 H 0.3784 0.7941 0.3438 0.026 Uiso 1 1 calc R U . . .
H22A H 0.3187 0.8885 0.3175 0.026 Uiso 1 1 calc R U . . .
C23 C 0.3822(2) 0.8202(3) 0.2221(2) 0.0249(7) Uani 1 1 d . . . . .
H23 H 0.4362 0.8621 0.2255 0.030 Uiso 1 1 calc R U . . .
H23A H 0.3425 0.8517 0.1825 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4068(2) 0.7134(3) 0.1944(2) 0.0262(7) Uani 1 1 d . . . . .
H24 H 0.4306 0.7168 0.1396 0.031 Uiso 1 1 calc R U . . .
H24A H 0.4535 0.6859 0.2293 0.031 Uiso 1 1 calc R U . . .
C25 C 0.3279(2) 0.6431(3) 0.1958(2) 0.0257(8) Uani 1 1 d . . . . .
H25 H 0.3475 0.5734 0.1828 0.031 Uiso 1 1 calc R U . . .
H25A H 0.2853 0.6646 0.1545 0.031 Uiso 1 1 calc R U . . .
C26 C 0.2817(3) 0.6422(2) 0.2769(2) 0.0224(7) Uani 1 1 d . . . . .
H26 H 0.3217 0.6128 0.3173 0.027 Uiso 1 1 calc R U . . .
H26A H 0.2284 0.5991 0.2740 0.027 Uiso 1 1 calc R U . . .
C27 C 0.2668(2) 0.7486(3) 0.6892(2) 0.0195(7) Uani 1 1 d . . . . .
H27 H 0.3160 0.7597 0.7277 0.023 Uiso 1 1 calc R U . . .
C28 C 0.2182(3) 0.6522(3) 0.7149(2) 0.0247(7) Uani 1 1 d . . . . .
H28 H 0.2596 0.5942 0.7138 0.030 Uiso 1 1 calc R U . . .
H28A H 0.1700 0.6379 0.6768 0.030 Uiso 1 1 calc R U . . .
C29 C 0.1794(3) 0.6625(3) 0.7989(2) 0.0279(8) Uani 1 1 d . . . . .
H29 H 0.1440 0.6015 0.8114 0.033 Uiso 1 1 calc R U . . .
H29A H 0.2281 0.6666 0.8380 0.033 Uiso 1 1 calc R U . . .
C30 C 0.1215(2) 0.7563(3) 0.8067(2) 0.0316(8) Uani 1 1 d . . . . .
H30 H 0.0677 0.7474 0.7740 0.038 Uiso 1 1 calc R U . . .
H30A H 0.1029 0.7641 0.8628 0.038 Uiso 1 1 calc R U . . .
C31 C 0.1695(3) 0.8516(3) 0.7803(2) 0.0285(8) Uani 1 1 d . . . . .
H31 H 0.2191 0.8653 0.8170 0.034 Uiso 1 1 calc R U . . .
H31A H 0.1286 0.9100 0.7825 0.034 Uiso 1 1 calc R U . . .
C32 C 0.2049(2) 0.8399(3) 0.6955(2) 0.0256(7) Uani 1 1 d . . . . .
H32 H 0.1549 0.8310 0.6583 0.031 Uiso 1 1 calc R U . . .
H32A H 0.2371 0.9022 0.6801 0.031 Uiso 1 1 calc R U . . .
C33 C 0.3907(2) 0.8409(2) 0.57233(18) 0.0187(6) Uani 1 1 d . . . . .
H33 H 0.4350 0.8180 0.5322 0.022 Uiso 1 1 calc R U . . .
C34 C 0.4446(2) 0.8750(3) 0.6444(2) 0.0235(7) Uani 1 1 d . . . . .
H34 H 0.4772 0.8163 0.6663 0.028 Uiso 1 1 calc R U . . .
H34A H 0.4044 0.9005 0.6861 0.028 Uiso 1 1 calc R U . . .
C35 C 0.5100(2) 0.9586(2) 0.6216(2) 0.0283(8) Uani 1 1 d . . . . .
H35 H 0.5538 0.9312 0.5835 0.034 Uiso 1 1 calc R U . . .
H35A H 0.5421 0.9814 0.6696 0.034 Uiso 1 1 calc R U . . .
C36 C 0.4622(2) 1.0490(2) 0.5840(2) 0.0282(8) Uani 1 1 d . . . . .
H36 H 0.4224 1.0803 0.6236 0.034 Uiso 1 1 calc R U . . .
H36A H 0.5059 1.1006 0.5673 0.034 Uiso 1 1 calc R U . . .
C37 C 0.4090(2) 1.0145(3) 0.5122(2) 0.0254(8) Uani 1 1 d . . . . .
H37 H 0.4498 0.9893 0.4707 0.030 Uiso 1 1 calc R U . . .
H37A H 0.3764 1.0730 0.4901 0.030 Uiso 1 1 calc R U . . .
C38 C 0.3435(2) 0.9305(2) 0.5339(2) 0.0235(7) Uani 1 1 d . . . . .
H38 H 0.2988 0.9576 0.5712 0.028 Uiso 1 1 calc R U . . .
H38A H 0.3126 0.9073 0.4854 0.028 Uiso 1 1 calc R U . . .
Fe1 Fe 0.24575(3) 0.65370(3) 0.49376(4) 0.01599(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.489(5) . ?
C1 P1 1.857(3) . ?
C1 H1 0.9900 . ?
C1 H1A 0.9900 . ?
C2 N1 1.362(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.399(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C4 H4 0.9500 . ?
C5 C13 1.419(5) . ?
C5 C6 1.433(5) . ?
C6 C7 1.357(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.447(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(6) . ?
C8 C12 1.418(5) . ?
C9 C10 1.401(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 H10 0.9500 . ?
C11 N2 1.355(4) . ?
C11 C14 1.493(5) . ?
C12 C13 1.379(5) . ?
C12 N2 1.382(4) . ?
C13 N1 1.377(4) . ?
C14 P2 1.863(3) . ?
C14 H14 0.9900 . ?
C14 H14A 0.9900 . ?
N1 Fe1 1.923(3) . ?
N2 Fe1 1.916(3) . ?
P1 C15 1.857(3) . ?
P1 C21 1.857(4) . ?
P1 Fe1 2.1846(10) . ?
P2 C33 1.859(3) . ?
P2 C27 1.868(4) . ?
P2 Fe1 2.1821(10) . ?
C15 C16 1.527(4) . ?
C15 C20 1.537(4) . ?
C15 H15 1.0000 . ?
C16 C17 1.532(4) . ?
C16 H16 0.9900 . ?
C16 H16A 0.9900 . ?
C17 C18 1.526(5) . ?
C17 H17 0.9900 . ?
C17 H17A 0.9900 . ?
C18 C19 1.529(5) . ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?
C19 C20 1.527(5) . ?
C19 H19 0.9900 . ?
C19 H19A 0.9900 . ?
C20 H20 0.9900 . ?
C20 H20A 0.9900 . ?
C21 C22 1.527(5) . ?
C21 C26 1.542(5) . ?
C21 H21 1.0000 . ?
C22 C23 1.527(4) . ?
C22 H22 0.9900 . ?
C22 H22A 0.9900 . ?
C23 C24 1.530(5) . ?
C23 H23 0.9900 . ?
C23 H23A 0.9900 . ?
C24 C25 1.514(5) . ?
C24 H24 0.9900 . ?
C24 H24A 0.9900 . ?
C25 C26 1.533(5) . ?
C25 H25 0.9900 . ?
C25 H25A 0.9900 . ?
C26 H26 0.9900 . ?
C26 H26A 0.9900 . ?
C27 C32 1.530(5) . ?
C27 C28 1.533(5) . ?
C27 H27 1.0000 . ?
C28 C29 1.536(5) . ?
C28 H28 0.9900 . ?
C28 H28A 0.9900 . ?
C29 C30 1.523(5) . ?
C29 H29 0.9900 . ?
C29 H29A 0.9900 . ?
C30 C31 1.519(5) . ?
C30 H30 0.9900 . ?
C30 H30A 0.9900 . ?
C31 C32 1.532(5) . ?
C31 H31 0.9900 . ?
C31 H31A 0.9900 . ?
C32 H32 0.9900 . ?
C32 H32A 0.9900 . ?
C33 C38 1.524(4) . ?
C33 C34 1.530(4) . ?
C33 H33 1.0000 . ?
C34 C35 1.532(5) . ?
C34 H34 0.9900 . ?
C34 H34A 0.9900 . ?
C35 C36 1.533(5) . ?
C35 H35 0.9900 . ?
C35 H35A 0.9900 . ?
C36 C37 1.521(5) . ?
C36 H36 0.9900 . ?
C36 H36A 0.9900 . ?
C37 C38 1.533(5) . ?
C37 H37 0.9900 . ?
C37 H37A 0.9900 . ?
C38 H38 0.9900 . ?
C38 H38A 0.9900 . ?
Fe1 H7A 1.48(4) . ?
Fe1 H7B 1.52(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 P1 107.2(2) . . ?
C2 C1 H1 110.3 . . ?
P1 C1 H1 110.3 . . ?
C2 C1 H1A 110.3 . . ?
P1 C1 H1A 110.3 . . ?
H1 C1 H1A 108.5 . . ?
N1 C2 C3 121.5(3) . . ?
N1 C2 C1 113.5(3) . . ?
C3 C2 C1 125.1(3) . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C13 117.8(3) . . ?
C4 C5 C6 126.3(3) . . ?
C13 C5 C6 115.8(4) . . ?
C7 C6 C5 122.0(3) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 122.3(3) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C9 C8 C12 117.2(3) . . ?
C9 C8 C7 127.4(3) . . ?
C12 C8 C7 115.4(4) . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
N2 C11 C10 121.4(3) . . ?
N2 C11 C14 113.6(3) . . ?
C10 C11 C14 124.9(3) . . ?
C13 C12 N2 114.0(3) . . ?
C13 C12 C8 122.0(3) . . ?
N2 C12 C8 124.0(3) . . ?
N1 C13 C12 114.2(3) . . ?
N1 C13 C5 123.4(3) . . ?
C12 C13 C5 122.4(3) . . ?
C11 C14 P2 108.2(2) . . ?
C11 C14 H14 110.1 . . ?
P2 C14 H14 110.1 . . ?
C11 C14 H14A 110.1 . . ?
P2 C14 H14A 110.1 . . ?
H14 C14 H14A 108.4 . . ?
C2 N1 C13 117.3(3) . . ?
C2 N1 Fe1 127.6(2) . . ?
C13 N1 Fe1 115.1(2) . . ?
C11 N2 C12 117.1(3) . . ?
C11 N2 Fe1 127.5(2) . . ?
C12 N2 Fe1 115.3(2) . . ?
C1 P1 C15 101.88(15) . . ?
C1 P1 C21 101.01(15) . . ?
C15 P1 C21 102.52(15) . . ?
C1 P1 Fe1 101.28(11) . . ?
C15 P1 Fe1 127.59(11) . . ?
C21 P1 Fe1 118.10(11) . . ?
C33 P2 C14 100.57(15) . . ?
C33 P2 C27 106.08(15) . . ?
C14 P2 C27 99.24(15) . . ?
C33 P2 Fe1 123.32(10) . . ?
C14 P2 Fe1 100.78(11) . . ?
C27 P2 Fe1 121.19(12) . . ?
C16 C15 C20 109.9(3) . . ?
C16 C15 P1 111.1(2) . . ?
C20 C15 P1 115.3(2) . . ?
C16 C15 H15 106.7 . . ?
C20 C15 H15 106.7 . . ?
P1 C15 H15 106.7 . . ?
C15 C16 C17 111.4(3) . . ?
C15 C16 H16 109.4 . . ?
C17 C16 H16 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
H16 C16 H16A 108.0 . . ?
C18 C17 C16 111.1(3) . . ?
C18 C17 H17 109.4 . . ?
C16 C17 H17 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
H17 C17 H17A 108.0 . . ?
C17 C18 C19 110.4(3) . . ?
C17 C18 H18 109.6 . . ?
C19 C18 H18 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
H18 C18 H18A 108.1 . . ?
C20 C19 C18 111.2(3) . . ?
C20 C19 H19 109.4 . . ?
C18 C19 H19 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
H19 C19 H19A 108.0 . . ?
C19 C20 C15 111.5(3) . . ?
C19 C20 H20 109.3 . . ?
C15 C20 H20 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C15 C20 H20A 109.3 . . ?
H20 C20 H20A 108.0 . . ?
C22 C21 C26 109.8(3) . . ?
C22 C21 P1 113.3(2) . . ?
C26 C21 P1 111.0(2) . . ?
C22 C21 H21 107.5 . . ?
C26 C21 H21 107.5 . . ?
P1 C21 H21 107.5 . . ?
C21 C22 C23 111.4(3) . . ?
C21 C22 H22 109.4 . . ?
C23 C22 H22 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
H22 C22 H22A 108.0 . . ?
C22 C23 C24 111.8(3) . . ?
C22 C23 H23 109.3 . . ?
C24 C23 H23 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
H23 C23 H23A 107.9 . . ?
C25 C24 C23 111.5(3) . . ?
C25 C24 H24 109.3 . . ?
C23 C24 H24 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
H24 C24 H24A 108.0 . . ?
C24 C25 C26 112.3(3) . . ?
C24 C25 H25 109.1 . . ?
C26 C25 H25 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
H25 C25 H25A 107.9 . . ?
C25 C26 C21 110.9(3) . . ?
C25 C26 H26 109.5 . . ?
C21 C26 H26 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C21 C26 H26A 109.5 . . ?
H26 C26 H26A 108.0 . . ?
C32 C27 C28 109.7(3) . . ?
C32 C27 P2 114.8(2) . . ?
C28 C27 P2 110.1(2) . . ?
C32 C27 H27 107.3 . . ?
C28 C27 H27 107.3 . . ?
P2 C27 H27 107.3 . . ?
C27 C28 C29 111.8(3) . . ?
C27 C28 H28 109.3 . . ?
C29 C28 H28 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
H28 C28 H28A 107.9 . . ?
C30 C29 C28 111.8(3) . . ?
C30 C29 H29 109.2 . . ?
C28 C29 H29 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29A 109.2 . . ?
H29 C29 H29A 107.9 . . ?
C31 C30 C29 111.7(3) . . ?
C31 C30 H30 109.3 . . ?
C29 C30 H30 109.3 . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
H30 C30 H30A 107.9 . . ?
C30 C31 C32 110.9(3) . . ?
C30 C31 H31 109.5 . . ?
C32 C31 H31 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
H31 C31 H31A 108.0 . . ?
C27 C32 C31 111.1(3) . . ?
C27 C32 H32 109.4 . . ?
C31 C32 H32 109.4 . . ?
C27 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
H32 C32 H32A 108.0 . . ?
C38 C33 C34 111.0(3) . . ?
C38 C33 P2 113.3(2) . . ?
C34 C33 P2 115.5(2) . . ?
C38 C33 H33 105.3 . . ?
C34 C33 H33 105.3 . . ?
P2 C33 H33 105.3 . . ?
C33 C34 C35 111.1(3) . . ?
C33 C34 H34 109.4 . . ?
C35 C34 H34 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
H34 C34 H34A 108.0 . . ?
C34 C35 C36 110.9(3) . . ?
C34 C35 H35 109.5 . . ?
C36 C35 H35 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
H35 C35 H35A 108.0 . . ?
C37 C36 C35 110.2(3) . . ?
C37 C36 H36 109.6 . . ?
C35 C36 H36 109.6 . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
H36 C36 H36A 108.1 . . ?
C36 C37 C38 111.8(3) . . ?
C36 C37 H37 109.3 . . ?
C38 C37 H37 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
H37 C37 H37A 107.9 . . ?
C33 C38 C37 110.9(3) . . ?
C33 C38 H38 109.5 . . ?
C37 C38 H38 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
H38 C38 H38A 108.0 . . ?
N2 Fe1 N1 81.45(12) . . ?
N2 Fe1 P2 82.63(9) . . ?
N1 Fe1 P2 159.30(9) . . ?
N2 Fe1 P1 157.03(9) . . ?
N1 Fe1 P1 81.72(9) . . ?
P2 Fe1 P1 116.95(3) . . ?
N2 Fe1 H7A 89.3(17) . . ?
N1 Fe1 H7A 113.7(17) . . ?
P2 Fe1 H7A 79.2(17) . . ?
P1 Fe1 H7A 83.3(17) . . ?
N2 Fe1 H7B 114.5(16) . . ?
N1 Fe1 H7B 92.5(16) . . ?
P2 Fe1 H7B 82.1(16) . . ?
P1 Fe1 H7B 81.8(16) . . ?
H7A Fe1 H7B 147(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 N1 21.8(3) . . . . ?
P1 C1 C2 C3 -158.2(3) . . . . ?
N1 C2 C3 C4 1.9(5) . . . . ?
C1 C2 C3 C4 -178.1(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C13 -0.9(5) . . . . ?
C3 C4 C5 C6 -178.0(3) . . . . ?
C4 C5 C6 C7 175.3(3) . . . . ?
C13 C5 C6 C7 -1.8(5) . . . . ?
C5 C6 C7 C8 2.1(5) . . . . ?
C6 C7 C8 C9 179.8(4) . . . . ?
C6 C7 C8 C12 -0.2(5) . . . . ?
C12 C8 C9 C10 -0.2(5) . . . . ?
C7 C8 C9 C10 179.8(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 N2 -0.1(5) . . . . ?
C9 C10 C11 C14 -176.9(3) . . . . ?
C9 C8 C12 C13 178.2(3) . . . . ?
C7 C8 C12 C13 -1.8(5) . . . . ?
C9 C8 C12 N2 0.2(5) . . . . ?
C7 C8 C12 N2 -179.8(3) . . . . ?
N2 C12 C13 N1 2.1(4) . . . . ?
C8 C12 C13 N1 -176.1(3) . . . . ?
N2 C12 C13 C5 -179.7(3) . . . . ?
C8 C12 C13 C5 2.1(5) . . . . ?
C4 C5 C13 N1 0.4(5) . . . . ?
C6 C5 C13 N1 177.8(3) . . . . ?
C4 C5 C13 C12 -177.7(3) . . . . ?
C6 C5 C13 C12 -0.3(5) . . . . ?
N2 C11 C14 P2 18.8(3) . . . . ?
C10 C11 C14 P2 -164.2(3) . . . . ?
C3 C2 N1 C13 -2.4(5) . . . . ?
C1 C2 N1 C13 177.6(3) . . . . ?
C3 C2 N1 Fe1 178.8(2) . . . . ?
C1 C2 N1 Fe1 -1.2(4) . . . . ?
C12 C13 N1 C2 179.4(3) . . . . ?
C5 C13 N1 C2 1.2(5) . . . . ?
C12 C13 N1 Fe1 -1.6(3) . . . . ?
C5 C13 N1 Fe1 -179.8(3) . . . . ?
C10 C11 N2 C12 0.0(5) . . . . ?
C14 C11 N2 C12 177.1(3) . . . . ?
C10 C11 N2 Fe1 -176.1(2) . . . . ?
C14 C11 N2 Fe1 1.0(4) . . . . ?
C13 C12 N2 C11 -178.2(3) . . . . ?
C8 C12 N2 C11 0.0(5) . . . . ?
C13 C12 N2 Fe1 -1.6(3) . . . . ?
C8 C12 N2 Fe1 176.5(2) . . . . ?
C2 C1 P1 C15 -162.3(2) . . . . ?
C2 C1 P1 C21 92.2(2) . . . . ?
C2 C1 P1 Fe1 -29.6(2) . . . . ?
C11 C14 P2 C33 -154.0(2) . . . . ?
C11 C14 P2 C27 97.6(2) . . . . ?
C11 C14 P2 Fe1 -26.8(2) . . . . ?
C1 P1 C15 C16 81.6(2) . . . . ?
C21 P1 C15 C16 -174.2(2) . . . . ?
Fe1 P1 C15 C16 -32.9(3) . . . . ?
C1 P1 C15 C20 -44.3(3) . . . . ?
C21 P1 C15 C20 59.9(3) . . . . ?
Fe1 P1 C15 C20 -158.83(19) . . . . ?
C20 C15 C16 C17 -56.0(3) . . . . ?
P1 C15 C16 C17 175.1(2) . . . . ?
C15 C16 C17 C18 57.1(4) . . . . ?
C16 C17 C18 C19 -56.3(4) . . . . ?
C17 C18 C19 C20 56.0(4) . . . . ?
C18 C19 C20 C15 -56.3(4) . . . . ?
C16 C15 C20 C19 55.8(4) . . . . ?
P1 C15 C20 C19 -177.7(2) . . . . ?
C1 P1 C21 C22 170.7(2) . . . . ?
C15 P1 C21 C22 65.8(3) . . . . ?
Fe1 P1 C21 C22 -80.0(3) . . . . ?
C1 P1 C21 C26 -65.1(3) . . . . ?
C15 P1 C21 C26 -170.1(2) . . . . ?
Fe1 P1 C21 C26 44.1(3) . . . . ?
C26 C21 C22 C23 57.2(4) . . . . ?
P1 C21 C22 C23 -178.0(2) . . . . ?
C21 C22 C23 C24 -55.9(4) . . . . ?
C22 C23 C24 C25 53.3(4) . . . . ?
C23 C24 C25 C26 -53.2(4) . . . . ?
C24 C25 C26 C21 55.2(4) . . . . ?
C22 C21 C26 C25 -56.5(4) . . . . ?
P1 C21 C26 C25 177.4(2) . . . . ?
C33 P2 C27 C32 65.6(3) . . . . ?
C14 P2 C27 C32 169.5(3) . . . . ?
Fe1 P2 C27 C32 -81.8(3) . . . . ?
C33 P2 C27 C28 -170.0(2) . . . . ?
C14 P2 C27 C28 -66.1(3) . . . . ?
Fe1 P2 C27 C28 42.6(3) . . . . ?
C32 C27 C28 C29 -55.6(4) . . . . ?
P2 C27 C28 C29 177.1(3) . . . . ?
C27 C28 C29 C30 53.8(4) . . . . ?
C28 C29 C30 C31 -53.2(4) . . . . ?
C29 C30 C31 C32 55.1(4) . . . . ?
C28 C27 C32 C31 57.7(4) . . . . ?
P2 C27 C32 C31 -177.8(2) . . . . ?
C30 C31 C32 C27 -57.8(4) . . . . ?
C14 P2 C33 C38 168.6(2) . . . . ?
C27 P2 C33 C38 -88.5(3) . . . . ?
Fe1 P2 C33 C38 58.1(3) . . . . ?
C14 P2 C33 C34 -61.7(3) . . . . ?
C27 P2 C33 C34 41.2(3) . . . . ?
Fe1 P2 C33 C34 -172.25(19) . . . . ?
C38 C33 C34 C35 -55.8(4) . . . . ?
P2 C33 C34 C35 173.4(2) . . . . ?
C33 C34 C35 C36 56.6(4) . . . . ?
C34 C35 C36 C37 -56.5(4) . . . . ?
C35 C36 C37 C38 56.4(4) . . . . ?
C34 C33 C38 C37 55.1(4) . . . . ?
P2 C33 C38 C37 -173.0(2) . . . . ?
C36 C37 C38 C33 -56.0(4) . . . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.050

