# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_l1083a
_database_code_depnum_ccdc_archive 'CCDC 2110888'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H36 Fe2 N2 O7 P2'
_chemical_formula_sum            'C29 H36 Fe2 N2 O7 P2'
_chemical_formula_weight         698.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   9.17932(18)
_cell_length_b                   13.9790(3)
_cell_length_c                   14.4063(3)
_cell_angle_alpha                113.213(1)
_cell_angle_beta                 106.029(1)
_cell_angle_gamma                94.152(1)
_cell_volume                     1598.15(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    45989
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      35.13

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0948870 0.0495722 0.0123676 -0.0254530 -0.0258261 -0.0791049
-0.0613384 0.0565829 0.0016960

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.054
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6540
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56990
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.620
_diffrn_reflns_theta_max         34.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14069
_reflns_number_gt                12232
_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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0363P)²+0.2387P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14069
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.15160(2) 0.24152(2) 0.38363(2) 0.01527(3) Uani 1 1 d . . . . .
Fe2 Fe 0.61956(2) 0.33197(2) 0.86926(2) 0.01934(3) Uani 1 1 d . . . . .
P1 P 0.11903(2) 0.30677(2) 0.26332(2) 0.01774(4) Uani 1 1 d . . . . .
P2 P 0.44701(2) 0.18092(2) 0.74741(2) 0.01579(4) Uani 1 1 d . . . . .
O1 O 0.14163(9) 0.39937(6) 0.58830(6) 0.03309(15) Uani 1 1 d . . . . .
O2 O 0.17857(9) 0.02069(6) 0.34138(7) 0.03481(16) Uani 1 1 d . . . . .
O3 O -0.17775(8) 0.15949(6) 0.31705(7) 0.03530(16) Uani 1 1 d . . . . .
O4 O 0.50499(10) 0.42755(6) 0.72219(7) 0.03859(18) Uani 1 1 d . . . . .
O5 O 0.83833(9) 0.53573(6) 1.00764(6) 0.03638(17) Uani 1 1 d . . . . .
O6 O 0.87923(9) 0.22014(7) 0.86511(7) 0.03990(18) Uani 1 1 d . . . . .
O7 O 0.47462(10) 0.36526(7) 1.03511(6) 0.03921(18) Uani 1 1 d . . . . .
N1 N 0.38604(8) 0.29398(5) 0.41682(5) 0.01633(11) Uani 1 1 d . . . . .
N2 N 0.45654(8) 0.20306(5) 0.52227(5) 0.01683(11) Uani 1 1 d . . . . .
C1 C 0.30816(10) 0.39502(7) 0.31372(7) 0.02214(14) Uani 1 1 d . . . . .
H1A H 0.336266 0.396601 0.252680 0.027 Uiso 1 1 calc R U . . .
H1B H 0.302149 0.468138 0.359552 0.027 Uiso 1 1 calc R U . . .
C2 C 0.43051(9) 0.35856(6) 0.37696(6) 0.01869(13) Uani 1 1 d . . . . .
C3 C 0.58701(10) 0.39627(7) 0.39351(7) 0.02289(15) Uani 1 1 d . . . . .
H3 H 0.611836 0.442434 0.363769 0.027 Uiso 1 1 calc R U . . .
C4 C 0.70207(10) 0.36629(7) 0.45215(7) 0.02380(15) Uani 1 1 d . . . . .
H4 H 0.807563 0.389918 0.462725 0.029 Uiso 1 1 calc R U . . .
C5 C 0.66094(9) 0.29929(7) 0.49687(6) 0.01954(13) Uani 1 1 d . . . . .
C6 C 0.50238(9) 0.26526(6) 0.47943(6) 0.01623(12) Uani 1 1 d . . . . .
C7 C 0.77154(10) 0.26406(8) 0.55905(7) 0.02461(16) Uani 1 1 d . . . . .
H7 H 0.878650 0.284136 0.571169 0.030 Uiso 1 1 calc R U . . .
C8 C 0.72386(10) 0.20091(8) 0.60178(7) 0.02360(15) Uani 1 1 d . . . . .
H8 H 0.796691 0.176300 0.643591 0.028 Uiso 1 1 calc R U . . .
C9 C 0.56342(9) 0.17316(6) 0.58215(6) 0.01703(12) Uani 1 1 d . . . . .
C10 C 0.50703(9) 0.10639(6) 0.63034(6) 0.01807(13) Uani 1 1 d . . . . .
H10A H 0.590509 0.070943 0.652602 0.022 Uiso 1 1 calc R U . . .
H10B H 0.417956 0.050100 0.574426 0.022 Uiso 1 1 calc R U . . .
C11 C -0.01065(11) 0.40145(7) 0.25735(7) 0.02505(16) Uani 1 1 d . . . . .
H11 H 0.007947 0.452720 0.333257 0.030 Uiso 1 1 calc R U . . .
C12 C -0.18315(12) 0.35113(9) 0.21001(9) 0.0333(2) Uani 1 1 d . . . . .
H12A H -0.243328 0.407166 0.224850 0.050 Uiso 1 1 calc R U . . .
H12B H -0.205386 0.304339 0.242367 0.050 Uiso 1 1 calc R U . . .
H12C H -0.211448 0.309576 0.132411 0.050 Uiso 1 1 calc R U . . .
C13 C 0.02680(15) 0.46822(10) 0.20134(11) 0.0388(2) Uani 1 1 d . . . . .
H13A H 0.012043 0.421424 0.126454 0.058 Uiso 1 1 calc R U . . .
H13B H 0.134584 0.507170 0.237517 0.058 Uiso 1 1 calc R U . . .
H13C H -0.042224 0.518849 0.204189 0.058 Uiso 1 1 calc R U . . .
C14 C 0.09644(13) 0.21881(7) 0.12299(7) 0.02826(18) Uani 1 1 d . . . . .
H14 H 0.085521 0.261592 0.080749 0.034 Uiso 1 1 calc R U . . .
C15 C -0.04746(15) 0.13000(10) 0.07374(10) 0.0451(3) Uani 1 1 d . . . . .
H15A H -0.060399 0.085939 -0.001496 0.068 Uiso 1 1 calc R U . . .
H15B H -0.138898 0.161257 0.078248 0.068 Uiso 1 1 calc R U . . .
H15C H -0.035283 0.085910 0.112927 0.068 Uiso 1 1 calc R U . . .
C16 C 0.23982(15) 0.17002(10) 0.11942(10) 0.0391(2) Uani 1 1 d . . . . .
H16A H 0.258603 0.135638 0.167976 0.059 Uiso 1 1 calc R U . . .
H16B H 0.329802 0.226059 0.141740 0.059 Uiso 1 1 calc R U . . .
H16C H 0.222906 0.117110 0.046270 0.059 Uiso 1 1 calc R U . . .
C17 C 0.25682(9) 0.20374(7) 0.68299(6) 0.01972(13) Uani 1 1 d . . . . .
H17 H 0.275763 0.237399 0.636539 0.024 Uiso 1 1 calc R U . . .
C18 C 0.13474(11) 0.10173(8) 0.60775(8) 0.02997(19) Uani 1 1 d . . . . .
H18A H 0.101927 0.069537 0.649963 0.045 Uiso 1 1 calc R U . . .
H18B H 0.179014 0.051636 0.558970 0.045 Uiso 1 1 calc R U . . .
H18C H 0.045130 0.118719 0.566150 0.045 Uiso 1 1 calc R U . . .
C19 C 0.19307(11) 0.28351(8) 0.76215(8) 0.02766(17) Uani 1 1 d . . . . .
H19A H 0.098892 0.298153 0.722524 0.041 Uiso 1 1 calc R U . . .
H19B H 0.270838 0.349754 0.806019 0.041 Uiso 1 1 calc R U . . .
H19C H 0.168692 0.253632 0.808552 0.041 Uiso 1 1 calc R U . . .
C20 C 0.40791(11) 0.07203(7) 0.78537(7) 0.02447(16) Uani 1 1 d . . . . .
H20 H 0.345876 0.008336 0.717935 0.029 Uiso 1 1 calc R U . . .
C21 C 0.31228(16) 0.09541(9) 0.86075(10) 0.0388(2) Uani 1 1 d . . . . .
H21A H 0.290017 0.032952 0.873585 0.058 Uiso 1 1 calc R U . . .
H21B H 0.214789 0.111992 0.827996 0.058 Uiso 1 1 calc R U . . .
H21C H 0.370840 0.156232 0.928921 0.058 Uiso 1 1 calc R U . . .
C22 C 0.55643(16) 0.04121(12) 0.83397(12) 0.0464(3) Uani 1 1 d . . . . .
H22A H 0.617945 0.100474 0.902559 0.070 Uiso 1 1 calc R U . . .
H22B H 0.616512 0.024828 0.784986 0.070 Uiso 1 1 calc R U . . .
H22C H 0.530176 -0.021457 0.845563 0.070 Uiso 1 1 calc R U . . .
C23 C 0.15250(9) 0.33875(7) 0.50912(7) 0.02001(13) Uani 1 1 d . . . . .
C24 C 0.17509(9) 0.10831(7) 0.35805(7) 0.02198(14) Uani 1 1 d . . . . .
C25 C -0.04657(10) 0.19327(7) 0.34322(7) 0.02242(14) Uani 1 1 d . . . . .
C26 C 0.54881(11) 0.38781(7) 0.77785(7) 0.02616(17) Uani 1 1 d . . . . .
C27 C 0.75446(11) 0.45578(8) 0.95531(7) 0.02638(16) Uani 1 1 d . . . . .
C28 C 0.77549(11) 0.26124(8) 0.86568(7) 0.02707(17) Uani 1 1 d . . . . .
C29 C 0.52832(11) 0.34859(8) 0.96866(7) 0.02628(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C25 1.7409(9) . ?
Fe1 C23 1.7801(8) . ?
Fe1 C24 1.7918(9) . ?
Fe1 N1 2.0796(7) . ?
Fe1 P1 2.2193(2) . ?
Fe2 C26 1.7823(9) . ?
Fe2 C27 1.7934(9) . ?
Fe2 C29 1.7983(10) . ?
Fe2 C28 1.7984(10) . ?
Fe2 P2 2.2599(2) . ?
P1 C1 1.8305(9) . ?
P1 C14 1.8477(9) . ?
P1 C11 1.8541(9) . ?
P2 C20 1.8520(8) . ?
P2 C17 1.8521(8) . ?
P2 C10 1.8559(8) . ?
O1 C23 1.1586(11) . ?
O2 C24 1.1564(11) . ?
O3 C25 1.1583(11) . ?
O4 C26 1.1484(12) . ?
O5 C27 1.1405(12) . ?
O6 C28 1.1475(12) . ?
O7 C29 1.1468(12) . ?
N1 C2 1.3401(10) . ?
N1 C6 1.3896(10) . ?
N2 C9 1.3257(10) . ?
N2 C6 1.3518(10) . ?
C1 C2 1.4950(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.4144(11) . ?
C3 C4 1.3621(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.4119(12) . ?
C4 H4 0.9500 . ?
C5 C7 1.4120(12) . ?
C5 C6 1.4183(11) . ?
C7 C8 1.3678(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.4142(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.5035(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.5269(14) . ?
C11 C13 1.5300(15) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.5296(15) . ?
C14 C15 1.5298(16) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.5309(12) . ?
C17 C19 1.5320(12) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.5265(15) . ?
C20 C21 1.5314(14) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 Fe1 C23 91.90(4) . . ?
C25 Fe1 C24 86.92(4) . . ?
C23 Fe1 C24 124.32(4) . . ?
C25 Fe1 N1 174.64(4) . . ?
C23 Fe1 N1 92.90(3) . . ?
C24 Fe1 N1 92.32(3) . . ?
C25 Fe1 P1 91.88(3) . . ?
C23 Fe1 P1 111.30(3) . . ?
C24 Fe1 P1 124.38(3) . . ?
N1 Fe1 P1 84.163(19) . . ?
C26 Fe2 C27 87.93(4) . . ?
C26 Fe2 C29 117.30(5) . . ?
C27 Fe2 C29 91.22(4) . . ?
C26 Fe2 C28 123.02(5) . . ?
C27 Fe2 C28 90.84(4) . . ?
C29 Fe2 C28 119.68(4) . . ?
C26 Fe2 P2 86.64(3) . . ?
C27 Fe2 P2 174.27(3) . . ?
C29 Fe2 P2 92.91(3) . . ?
C28 Fe2 P2 90.55(3) . . ?
C1 P1 C14 104.14(5) . . ?
C1 P1 C11 100.41(4) . . ?
C14 P1 C11 106.09(4) . . ?
C1 P1 Fe1 100.39(3) . . ?
C14 P1 Fe1 120.03(3) . . ?
C11 P1 Fe1 121.96(3) . . ?
C20 P2 C17 107.03(4) . . ?
C20 P2 C10 99.01(4) . . ?
C17 P2 C10 101.99(4) . . ?
C20 P2 Fe2 119.49(3) . . ?
C17 P2 Fe2 113.76(3) . . ?
C10 P2 Fe2 113.28(3) . . ?
C2 N1 C6 117.04(7) . . ?
C2 N1 Fe1 119.84(5) . . ?
C6 N1 Fe1 123.11(5) . . ?
C9 N2 C6 118.76(7) . . ?
C2 C1 P1 111.15(5) . . ?
C2 C1 H1A 109.4 . . ?
P1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
P1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C3 123.68(7) . . ?
N1 C2 C1 118.22(7) . . ?
C3 C2 C1 118.08(7) . . ?
C4 C3 C2 119.90(7) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.47(8) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C7 122.77(7) . . ?
C4 C5 C6 119.38(7) . . ?
C7 C5 C6 117.86(7) . . ?
N2 C6 N1 116.60(7) . . ?
N2 C6 C5 121.91(7) . . ?
N1 C6 C5 121.49(7) . . ?
C8 C7 C5 119.73(8) . . ?
C8 C7 H7 120.1 . . ?
C5 C7 H7 120.1 . . ?
C7 C8 C9 118.35(8) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
N2 C9 C8 123.36(7) . . ?
N2 C9 C10 116.80(7) . . ?
C8 C9 C10 119.84(7) . . ?
C9 C10 P2 114.73(5) . . ?
C9 C10 H10A 108.6 . . ?
P2 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
P2 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C13 109.69(8) . . ?
C12 C11 P1 114.49(7) . . ?
C13 C11 P1 113.67(7) . . ?
C12 C11 H11 106.1 . . ?
C13 C11 H11 106.1 . . ?
P1 C11 H11 106.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 109.45(9) . . ?
C16 C14 P1 109.43(7) . . ?
C15 C14 P1 110.45(8) . . ?
C16 C14 H14 109.2 . . ?
C15 C14 H14 109.2 . . ?
P1 C14 H14 109.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 111.12(7) . . ?
C18 C17 P2 114.10(6) . . ?
C19 C17 P2 113.64(6) . . ?
C18 C17 H17 105.7 . . ?
C19 C17 H17 105.7 . . ?
P2 C17 H17 105.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 109.53(9) . . ?
C22 C20 P2 112.13(7) . . ?
C21 C20 P2 113.80(7) . . ?
C22 C20 H20 107.0 . . ?
C21 C20 H20 107.0 . . ?
P2 C20 H20 107.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 Fe1 175.05(7) . . ?
O2 C24 Fe1 174.68(8) . . ?
O3 C25 Fe1 178.54(8) . . ?
O4 C26 Fe2 177.39(8) . . ?
O5 C27 Fe2 177.78(9) . . ?
O6 C28 Fe2 177.11(9) . . ?
O7 C29 Fe2 176.01(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
C14 P1 C1 C2 -99.16(7) . . . . ?
C11 P1 C1 C2 151.15(6) . . . . ?
Fe1 P1 C1 C2 25.65(6) . . . . ?
C6 N1 C2 C3 1.33(12) . . . . ?
Fe1 N1 C2 C3 -178.63(6) . . . . ?
C6 N1 C2 C1 -177.10(7) . . . . ?
Fe1 N1 C2 C1 2.95(10) . . . . ?
P1 C1 C2 N1 -20.51(10) . . . . ?
P1 C1 C2 C3 160.97(7) . . . . ?
N1 C2 C3 C4 0.52(14) . . . . ?
C1 C2 C3 C4 178.95(8) . . . . ?
C2 C3 C4 C5 -1.23(14) . . . . ?
C3 C4 C5 C7 -179.84(9) . . . . ?
C3 C4 C5 C6 0.11(13) . . . . ?
C9 N2 C6 N1 179.65(7) . . . . ?
C9 N2 C6 C5 -0.08(11) . . . . ?
C2 N1 C6 N2 177.81(7) . . . . ?
Fe1 N1 C6 N2 -2.24(9) . . . . ?
C2 N1 C6 C5 -2.46(11) . . . . ?
Fe1 N1 C6 C5 177.50(6) . . . . ?
C4 C5 C6 N2 -178.49(8) . . . . ?
C7 C5 C6 N2 1.46(12) . . . . ?
C4 C5 C6 N1 1.79(12) . . . . ?
C7 C5 C6 N1 -178.26(8) . . . . ?
C4 C5 C7 C8 178.70(9) . . . . ?
C6 C5 C7 C8 -1.25(13) . . . . ?
C5 C7 C8 C9 -0.22(14) . . . . ?
C6 N2 C9 C8 -1.55(12) . . . . ?
C6 N2 C9 C10 178.47(7) . . . . ?
C7 C8 C9 N2 1.72(13) . . . . ?
C7 C8 C9 C10 -178.31(8) . . . . ?
N2 C9 C10 P2 -76.13(8) . . . . ?
C8 C9 C10 P2 103.89(8) . . . . ?
C20 P2 C10 C9 -174.67(6) . . . . ?
C17 P2 C10 C9 75.64(6) . . . . ?
Fe2 P2 C10 C9 -47.03(6) . . . . ?
C1 P1 C11 C12 175.98(7) . . . . ?
C14 P1 C11 C12 67.83(8) . . . . ?
Fe1 P1 C11 C12 -74.71(8) . . . . ?
C1 P1 C11 C13 48.83(8) . . . . ?
C14 P1 C11 C13 -59.31(9) . . . . ?
Fe1 P1 C11 C13 158.14(7) . . . . ?
C1 P1 C14 C16 51.82(8) . . . . ?
C11 P1 C14 C16 157.28(7) . . . . ?
Fe1 P1 C14 C16 -59.30(8) . . . . ?
C1 P1 C14 C15 172.37(7) . . . . ?
C11 P1 C14 C15 -82.17(8) . . . . ?
Fe1 P1 C14 C15 61.25(8) . . . . ?
C20 P2 C17 C18 -40.65(7) . . . . ?
C10 P2 C17 C18 62.80(7) . . . . ?
Fe2 P2 C17 C18 -174.87(6) . . . . ?
C20 P2 C17 C19 88.17(7) . . . . ?
C10 P2 C17 C19 -168.39(6) . . . . ?
Fe2 P2 C17 C19 -46.05(7) . . . . ?
C17 P2 C20 C22 176.77(8) . . . . ?
C10 P2 C20 C22 71.19(9) . . . . ?
Fe2 P2 C20 C22 -52.13(9) . . . . ?
C17 P2 C20 C21 -58.21(9) . . . . ?
C10 P2 C20 C21 -163.79(8) . . . . ?
Fe2 P2 C20 C21 72.89(9) . . . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.053


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

data_l1177a
_database_code_depnum_ccdc_archive 'CCDC 2110890'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H43 Fe2 K N2 O6 P2'
_chemical_formula_sum            'C31 H43 Fe2 K N2 O6 P2'
_chemical_formula_weight         752.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   24.9530(8)
_cell_length_b                   10.2928(4)
_cell_length_c                   28.5081(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.275(1)
_cell_angle_gamma                90
_cell_volume                     7028.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    39635
_cell_measurement_theta_min      1.48
_cell_measurement_theta_max      27.54

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0064535 0.0953739 -0.0023818 0.0079072 0.0080484 0.0362633
0.0404787 -0.0167776 0.0038564

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             3136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.078
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62898
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.488
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8081
_reflns_number_gt                6498
_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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0371P)²+9.7860P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8081
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.15939(2) 0.37684(3) 0.65294(2) 0.01389(7) Uani 1 1 d . . . . .
Fe2 Fe 0.25848(2) 0.37553(3) 0.64372(2) 0.01384(7) Uani 1 1 d . . . . .
K1 K 0.21872(2) 0.88177(4) 0.66465(2) 0.02233(11) Uani 1 1 d . . . . .
P1 P 0.07314(2) 0.43283(5) 0.64761(2) 0.01692(11) Uani 1 1 d . . . . .
P2 P 0.33335(2) 0.45730(5) 0.62945(2) 0.01731(11) Uani 1 1 d . . . . .
O1 O 0.21345(6) 0.63274(14) 0.65911(6) 0.0258(3) Uani 1 1 d . . . . .
O2 O 0.18753(7) 0.42234(18) 0.75720(6) 0.0334(4) Uani 1 1 d . . . . .
O3 O 0.15667(9) 0.09201(16) 0.66061(9) 0.0500(5) Uani 1 1 d . . . . .
O4 O 0.31119(7) 0.37147(18) 0.74806(6) 0.0356(4) Uani 1 1 d . . . . .
O5 O 0.27033(7) 0.09202(14) 0.63419(6) 0.0299(4) Uani 1 1 d . . . . .
O6 O 0.15512(8) 0.8839(2) 0.56764(7) 0.0478(5) Uani 1 1 d . . . . .
N1 N 0.13293(7) 0.38631(16) 0.57765(6) 0.0165(3) Uani 1 1 d . . . . .
N2 N 0.22362(7) 0.40150(16) 0.56996(6) 0.0163(3) Uani 1 1 d . . . . .
C1 C 0.03976(9) 0.3877(3) 0.58601(8) 0.0310(5) Uani 1 1 d . . . . .
H1 H 0.001085 0.368090 0.574449 0.037 Uiso 0.66(2) 1 calc R U P A 1
H1A H 0.022555 0.300943 0.585842 0.037 Uiso 0.34(2) 1 calc R U P A 2
H1B H 0.009403 0.450314 0.571956 0.037 Uiso 0.34(2) 1 calc R U P A 2
C2 C 0.07593(8) 0.3837(2) 0.55608(8) 0.0212(4) Uani 1 1 d . . . . .
C3 C 0.05381(9) 0.3799(2) 0.50438(8) 0.0298(5) Uani 1 1 d . . . . .
H3 H 0.014815 0.368623 0.490285 0.036 Uiso 1 1 calc R U . . .
C4 C 0.08776(10) 0.3923(2) 0.47513(8) 0.0298(5) Uani 1 1 d . . . . .
H4 H 0.072628 0.392175 0.440618 0.036 Uiso 1 1 calc R U . . .
C5 C 0.14597(9) 0.4053(2) 0.49622(8) 0.0232(5) Uani 1 1 d . . . . .
C6 C 0.16748(8) 0.39695(19) 0.54853(7) 0.0172(4) Uani 1 1 d . . . . .
C7 C 0.18311(10) 0.4235(2) 0.46812(8) 0.0294(5) Uani 1 1 d . . . . .
H7 H 0.169367 0.430646 0.433593 0.035 Uiso 1 1 calc R U . . .
C8 C 0.23922(10) 0.4310(3) 0.49026(8) 0.0295(5) Uani 1 1 d . . . . .
H8 H 0.264581 0.443792 0.471280 0.035 Uiso 1 1 calc R U . . .
C9 C 0.25901(9) 0.4196(2) 0.54118(8) 0.0222(4) Uani 1 1 d . . . . .
C10 C 0.31871(10) 0.4241(3) 0.56510(8) 0.0344(6) Uani 1 1 d . . . . .
H10A H 0.335936 0.492475 0.549635 0.041 Uiso 0.66(2) 1 calc R U P A 1
H10B H 0.335693 0.339882 0.560477 0.041 Uiso 0.66(2) 1 calc R U P A 1
H10 H 0.346608 0.411161 0.548720 0.041 Uiso 0.34(2) 1 calc R U P A 2
C11 C 0.05369(9) 0.6051(2) 0.65214(9) 0.0265(5) Uani 1 1 d . . . . .
H11 H 0.012030 0.611174 0.642715 0.032 Uiso 1 1 calc R U . . .
C12 C 0.07481(10) 0.6879(2) 0.61681(11) 0.0402(7) Uani 1 1 d . . . . .
H12A H 0.063328 0.778370 0.618771 0.060 Uiso 1 1 calc R U . . .
H12B H 0.059058 0.655652 0.583442 0.060 Uiso 1 1 calc R U . . .
H12C H 0.115638 0.683147 0.625477 0.060 Uiso 1 1 calc R U . . .
C13 C 0.07629(12) 0.6546(3) 0.70435(11) 0.0452(7) Uani 1 1 d . . . . .
H13A H 0.116957 0.644345 0.714957 0.068 Uiso 1 1 calc R U . . .
H13B H 0.059679 0.604577 0.725987 0.068 Uiso 1 1 calc R U . . .
H13C H 0.066762 0.746612 0.705678 0.068 Uiso 1 1 calc R U . . .
C14 C 0.03386(10) 0.3511(2) 0.68574(9) 0.0304(5) Uani 1 1 d . . . . .
H14 H 0.051742 0.377186 0.720386 0.036 Uiso 1 1 calc R U . . .
C15 C -0.02742(11) 0.3912(3) 0.67351(12) 0.0488(8) Uani 1 1 d . . . . .
H15A H -0.046135 0.369649 0.639359 0.073 Uiso 1 1 calc R U . . .
H15B H -0.029893 0.485050 0.678401 0.073 Uiso 1 1 calc R U . . .
H15C H -0.045554 0.344808 0.694915 0.073 Uiso 1 1 calc R U . . .
C16 C 0.03813(13) 0.2039(3) 0.68340(14) 0.0575(9) Uani 1 1 d . . . . .
H16A H 0.017194 0.164215 0.704072 0.086 Uiso 1 1 calc R U . . .
H16B H 0.077414 0.177899 0.695040 0.086 Uiso 1 1 calc R U . . .
H16C H 0.022550 0.174929 0.649564 0.086 Uiso 1 1 calc R U . . .
C17 C 0.34971(11) 0.6329(2) 0.63654(12) 0.0419(7) Uani 1 1 d . . . . .
H17 H 0.386604 0.647690 0.630073 0.050 Uiso 1 1 calc R U . . .
C18 C 0.30586(14) 0.7130(3) 0.60018(15) 0.0655(11) Uani 1 1 d . . . . .
H18A H 0.268805 0.692576 0.603670 0.098 Uiso 1 1 calc R U . . .
H18B H 0.306878 0.692336 0.566879 0.098 Uiso 1 1 calc R U . . .
H18C H 0.313648 0.805626 0.606565 0.098 Uiso 1 1 calc R U . . .
C19 C 0.35457(12) 0.6729(3) 0.68883(14) 0.0637(11) Uani 1 1 d . . . . .
H19A H 0.363431 0.765737 0.692871 0.095 Uiso 1 1 calc R U . . .
H19B H 0.384317 0.622659 0.711215 0.095 Uiso 1 1 calc R U . . .
H19C H 0.319093 0.656248 0.696162 0.095 Uiso 1 1 calc R U . . .
C20 C 0.40397(9) 0.3877(3) 0.65734(9) 0.0329(6) Uani 1 1 d . . . . .
H20 H 0.419501 0.432732 0.689350 0.039 Uiso 1 1 calc R U . . .
C21 C 0.40275(11) 0.2442(3) 0.66830(11) 0.0425(7) Uani 1 1 d . . . . .
H21A H 0.388043 0.196167 0.637718 0.064 Uiso 1 1 calc R U . . .
H21B H 0.378729 0.229317 0.689717 0.064 Uiso 1 1 calc R U . . .
H21C H 0.440670 0.214201 0.684592 0.064 Uiso 1 1 calc R U . . .
C22 C 0.44479(10) 0.4136(3) 0.62662(11) 0.0442(7) Uani 1 1 d . . . . .
H22A H 0.482251 0.384197 0.644667 0.066 Uiso 1 1 calc R U . . .
H22B H 0.445699 0.506887 0.620020 0.066 Uiso 1 1 calc R U . . .
H22C H 0.432377 0.366184 0.595650 0.066 Uiso 1 1 calc R U . . .
C23 C 0.21082(8) 0.51718(19) 0.65341(7) 0.0150(4) Uani 1 1 d . . . . .
C24 C 0.17646(8) 0.4025(2) 0.71524(8) 0.0209(4) Uani 1 1 d . . . . .
C25 C 0.15609(9) 0.2037(2) 0.65488(9) 0.0262(5) Uani 1 1 d . . . . .
C26 C 0.28972(8) 0.3728(2) 0.70623(8) 0.0212(4) Uani 1 1 d . . . . .
C27 C 0.26580(9) 0.2042(2) 0.63611(7) 0.0190(4) Uani 1 1 d . . . . .
C28 C 0.11243(13) 0.9732(4) 0.54422(11) 0.0551(8) Uani 1 1 d . . . . .
H28A H 0.127958 1.043509 0.528256 0.066 Uiso 1 1 calc R U . . .
H28B H 0.095344 1.012500 0.568290 0.066 Uiso 1 1 calc R U . . .
C29 C 0.06964(14) 0.8960(4) 0.50672(13) 0.0686(11) Uani 1 1 d . . . . .
H29A H 0.039620 0.864585 0.520358 0.082 Uiso 1 1 calc R U . . .
H29B H 0.052807 0.949170 0.477337 0.082 Uiso 1 1 calc R U . . .
C30 C 0.10201(13) 0.7850(4) 0.49471(11) 0.0642(10) Uani 1 1 d . . . . .
H30A H 0.107388 0.796460 0.461847 0.077 Uiso 1 1 calc R U . . .
H30B H 0.082181 0.701979 0.495332 0.077 Uiso 1 1 calc R U . . .
C31 C 0.15750(13) 0.7856(3) 0.53341(10) 0.0516(8) Uani 1 1 d . . . . .
H31A H 0.164507 0.699987 0.549812 0.062 Uiso 1 1 calc R U . . .
H31B H 0.188058 0.803943 0.518477 0.062 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 C24 1.727(2) . ?
Fe1 C25 1.786(2) . ?
Fe1 C23 1.930(2) . ?
Fe1 N1 2.0636(16) . ?
Fe1 P1 2.1918(6) . ?
Fe1 Fe2 2.5585(4) . ?
Fe2 C26 1.734(2) . ?
Fe2 C27 1.792(2) . ?
Fe2 C23 1.9494(19) . ?
Fe2 N2 2.0554(17) . ?
Fe2 P2 2.1888(6) . ?
K1 O1 2.5693(15) . ?
K1 O3 2.6444(18) 1_565 ?
K1 O2 2.7730(16) 4_556 ?
K1 O6 2.7763(19) . ?
K1 O5 2.7790(16) 1_565 ?
K1 O4 2.7932(17) 4_556 ?
P1 C1 1.782(2) . ?
P1 C11 1.853(2) . ?
P1 C14 1.857(2) . ?
P2 C10 1.800(2) . ?
P2 C17 1.851(2) . ?
P2 C20 1.862(2) . ?
O1 C23 1.200(2) . ?
O2 C24 1.168(3) . ?
O3 C25 1.161(3) . ?
O4 C26 1.162(3) . ?
O5 C27 1.163(3) . ?
O6 C31 1.418(4) . ?
O6 C28 1.424(4) . ?
N1 C6 1.358(3) . ?
N1 C2 1.383(3) . ?
N2 C6 1.363(3) . ?
N2 C9 1.376(3) . ?
C1 C2 1.405(3) . ?
C1 H1 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.422(3) . ?
C3 C4 1.351(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(3) . ?
C4 H4 0.9500 . ?
C5 C7 1.397(3) . ?
C5 C6 1.439(3) . ?
C7 C8 1.367(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.455(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10 0.9500 . ?
C11 C12 1.522(3) . ?
C11 C13 1.524(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.521(4) . ?
C14 C15 1.527(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.519(4) . ?
C17 C18 1.522(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.511(4) . ?
C20 C22 1.541(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 C29 1.508(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.494(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.509(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 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
C24 Fe1 C25 96.96(10) . . ?
C24 Fe1 C23 84.63(9) . . ?
C25 Fe1 C23 141.56(9) . . ?
C24 Fe1 N1 167.80(9) . . ?
C25 Fe1 N1 94.32(9) . . ?
C23 Fe1 N1 89.44(7) . . ?
C24 Fe1 P1 89.16(7) . . ?
C25 Fe1 P1 102.21(7) . . ?
C23 Fe1 P1 116.22(6) . . ?
N1 Fe1 P1 83.90(5) . . ?
C24 Fe1 Fe2 98.03(7) . . ?
C25 Fe1 Fe2 93.00(7) . . ?
C23 Fe1 Fe2 49.06(6) . . ?
N1 Fe1 Fe2 86.00(5) . . ?
P1 Fe1 Fe2 162.30(2) . . ?
C26 Fe2 C27 94.40(10) . . ?
C26 Fe2 C23 89.03(9) . . ?
C27 Fe2 C23 147.14(9) . . ?
C26 Fe2 N2 173.31(9) . . ?
C27 Fe2 N2 91.86(8) . . ?
C23 Fe2 N2 86.99(7) . . ?
C26 Fe2 P2 92.06(7) . . ?
C27 Fe2 P2 103.57(7) . . ?
C23 Fe2 P2 108.97(6) . . ?
N2 Fe2 P2 84.17(5) . . ?
C26 Fe2 Fe1 93.65(7) . . ?
C27 Fe2 Fe1 98.74(7) . . ?
C23 Fe2 Fe1 48.40(6) . . ?
N2 Fe2 Fe1 87.73(5) . . ?
P2 Fe2 Fe1 156.47(2) . . ?
O1 K1 O3 142.60(6) . 1_565 ?
O1 K1 O2 102.52(5) . 4_556 ?
O3 K1 O2 105.29(6) 1_565 4_556 ?
O1 K1 O6 86.64(6) . . ?
O3 K1 O6 77.63(7) 1_565 . ?
O2 K1 O6 156.52(6) 4_556 . ?
O1 K1 O5 141.07(5) . 1_565 ?
O3 K1 O5 70.49(6) 1_565 1_565 ?
O2 K1 O5 76.90(5) 4_556 1_565 ?
O6 K1 O5 82.43(6) . 1_565 ?
O1 K1 O4 89.72(5) . 4_556 ?
O3 K1 O4 76.74(6) 1_565 4_556 ?
O2 K1 O4 70.48(5) 4_556 4_556 ?
O6 K1 O4 131.83(6) . 4_556 ?
O5 K1 O4 124.81(5) 1_565 4_556 ?
C1 P1 C11 105.02(11) . . ?
C1 P1 C14 106.33(12) . . ?
C11 P1 C14 101.62(11) . . ?
C1 P1 Fe1 100.28(8) . . ?
C11 P1 Fe1 121.21(7) . . ?
C14 P1 Fe1 120.63(8) . . ?
C10 P2 C17 105.78(14) . . ?
C10 P2 C20 105.05(12) . . ?
C17 P2 C20 100.13(12) . . ?
C10 P2 Fe2 100.17(8) . . ?
C17 P2 Fe2 121.92(8) . . ?
C20 P2 Fe2 121.85(9) . . ?
C23 O1 K1 175.80(15) . . ?
C24 O2 K1 134.50(15) . 4_546 ?
C25 O3 K1 143.20(18) . 1_545 ?
C26 O4 K1 138.76(15) . 4_546 ?
C27 O5 K1 134.32(15) . 1_545 ?
C31 O6 C28 107.9(2) . . ?
C31 O6 K1 123.87(17) . . ?
C28 O6 K1 128.02(18) . . ?
C6 N1 C2 118.68(17) . . ?
C6 N1 Fe1 124.50(13) . . ?
C2 N1 Fe1 116.81(13) . . ?
C6 N2 C9 119.22(17) . . ?
C6 N2 Fe2 122.76(13) . . ?
C9 N2 Fe2 117.99(13) . . ?
C2 C1 P1 113.81(16) . . ?
C2 C1 H1 123.1 . . ?
P1 C1 H1 123.1 . . ?
C2 C1 H1A 108.8 . . ?
P1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
N1 C2 C1 119.02(19) . . ?
N1 C2 C3 120.89(19) . . ?
C1 C2 C3 120.07(19) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C7 C5 C4 122.4(2) . . ?
C7 C5 C6 119.2(2) . . ?
C4 C5 C6 118.4(2) . . ?
N1 C6 N2 118.52(17) . . ?
N1 C6 C5 121.46(18) . . ?
N2 C6 C5 120.01(19) . . ?
C8 C7 C5 120.1(2) . . ?
C8 C7 H7 120.0 . . ?
C5 C7 H7 120.0 . . ?
C7 C8 C9 119.4(2) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
N2 C9 C8 122.03(19) . . ?
N2 C9 C10 117.96(19) . . ?
C8 C9 C10 120.0(2) . . ?
C9 C10 P2 111.86(17) . . ?
C9 C10 H10A 109.2 . . ?
P2 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
P2 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C9 C10 H10 124.1 . . ?
P2 C10 H10 124.1 . . ?
C12 C11 C13 110.9(2) . . ?
C12 C11 P1 110.12(17) . . ?
C13 C11 P1 110.82(17) . . ?
C12 C11 H11 108.3 . . ?
C13 C11 H11 108.3 . . ?
P1 C11 H11 108.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 109.7(2) . . ?
C16 C14 P1 111.75(19) . . ?
C15 C14 P1 113.74(18) . . ?
C16 C14 H14 107.1 . . ?
C15 C14 H14 107.1 . . ?
P1 C14 H14 107.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 111.5(3) . . ?
C19 C17 P2 109.1(2) . . ?
C18 C17 P2 111.1(2) . . ?
C19 C17 H17 108.4 . . ?
C18 C17 H17 108.4 . . ?
P2 C17 H17 108.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 110.0(2) . . ?
C21 C20 P2 113.13(18) . . ?
C22 C20 P2 112.83(18) . . ?
C21 C20 H20 106.8 . . ?
C22 C20 H20 106.8 . . ?
P2 C20 H20 106.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 Fe1 138.94(16) . . ?
O1 C23 Fe2 138.45(16) . . ?
Fe1 C23 Fe2 82.53(8) . . ?
O2 C24 Fe1 178.7(2) . . ?
O3 C25 Fe1 173.7(2) . . ?
O4 C26 Fe2 179.3(2) . . ?
O5 C27 Fe2 175.64(18) . . ?
O6 C28 C29 106.3(3) . . ?
O6 C28 H28A 110.5 . . ?
C29 C28 H28A 110.5 . . ?
O6 C28 H28B 110.5 . . ?
C29 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C30 C29 C28 104.2(3) . . ?
C30 C29 H29A 110.9 . . ?
C28 C29 H29A 110.9 . . ?
C30 C29 H29B 110.9 . . ?
C28 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
C29 C30 C31 105.9(3) . . ?
C29 C30 H30A 110.6 . . ?
C31 C30 H30A 110.6 . . ?
C29 C30 H30B 110.6 . . ?
C31 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
O6 C31 C30 107.4(3) . . ?
O6 C31 H31A 110.2 . . ?
C30 C31 H31A 110.2 . . ?
O6 C31 H31B 110.2 . . ?
C30 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?

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 P1 C1 C2 102.5(2) . . . . ?
C14 P1 C1 C2 -150.30(19) . . . . ?
Fe1 P1 C1 C2 -24.0(2) . . . . ?
C6 N1 C2 C1 -172.8(2) . . . . ?
Fe1 N1 C2 C1 6.1(3) . . . . ?
C6 N1 C2 C3 5.8(3) . . . . ?
Fe1 N1 C2 C3 -175.25(17) . . . . ?
P1 C1 C2 N1 13.6(3) . . . . ?
P1 C1 C2 C3 -165.03(18) . . . . ?
N1 C2 C3 C4 -6.8(4) . . . . ?
C1 C2 C3 C4 171.8(2) . . . . ?
C2 C3 C4 C5 1.8(4) . . . . ?
C3 C4 C5 C7 -177.5(2) . . . . ?
C3 C4 C5 C6 3.8(3) . . . . ?
C2 N1 C6 N2 179.02(18) . . . . ?
Fe1 N1 C6 N2 0.2(3) . . . . ?
C2 N1 C6 C5 -0.1(3) . . . . ?
Fe1 N1 C6 C5 -178.91(15) . . . . ?
C9 N2 C6 N1 -176.40(18) . . . . ?
Fe2 N2 C6 N1 6.0(2) . . . . ?
C9 N2 C6 C5 2.7(3) . . . . ?
Fe2 N2 C6 C5 -174.92(14) . . . . ?
C7 C5 C6 N1 176.4(2) . . . . ?
C4 C5 C6 N1 -4.8(3) . . . . ?
C7 C5 C6 N2 -2.6(3) . . . . ?
C4 C5 C6 N2 176.2(2) . . . . ?
C4 C5 C7 C8 -177.7(2) . . . . ?
C6 C5 C7 C8 1.1(4) . . . . ?
C5 C7 C8 C9 0.3(4) . . . . ?
C6 N2 C9 C8 -1.3(3) . . . . ?
Fe2 N2 C9 C8 176.46(18) . . . . ?
C6 N2 C9 C10 179.9(2) . . . . ?
Fe2 N2 C9 C10 -2.3(3) . . . . ?
C7 C8 C9 N2 -0.3(4) . . . . ?
C7 C8 C9 C10 178.5(2) . . . . ?
N2 C9 C10 P2 -18.9(3) . . . . ?
C8 C9 C10 P2 162.33(19) . . . . ?
C17 P2 C10 C9 -99.5(2) . . . . ?
C20 P2 C10 C9 155.16(19) . . . . ?
Fe2 P2 C10 C9 28.0(2) . . . . ?
C1 P1 C11 C12 -60.80(19) . . . . ?
C14 P1 C11 C12 -171.44(17) . . . . ?
Fe1 P1 C11 C12 51.45(19) . . . . ?
C1 P1 C11 C13 176.09(18) . . . . ?
C14 P1 C11 C13 65.45(19) . . . . ?
Fe1 P1 C11 C13 -71.66(19) . . . . ?
C1 P1 C14 C16 64.2(2) . . . . ?
C11 P1 C14 C16 173.8(2) . . . . ?
Fe1 P1 C14 C16 -48.7(2) . . . . ?
C1 P1 C14 C15 -60.8(2) . . . . ?
C11 P1 C14 C15 48.9(2) . . . . ?
Fe1 P1 C14 C15 -173.68(17) . . . . ?
C10 P2 C17 C19 172.08(19) . . . . ?
C20 P2 C17 C19 -79.0(2) . . . . ?
Fe2 P2 C17 C19 59.0(2) . . . . ?
C10 P2 C17 C18 48.8(2) . . . . ?
C20 P2 C17 C18 157.8(2) . . . . ?
Fe2 P2 C17 C18 -64.3(2) . . . . ?
C10 P2 C20 C21 -84.4(2) . . . . ?
C17 P2 C20 C21 166.1(2) . . . . ?
Fe2 P2 C20 C21 28.1(2) . . . . ?
C10 P2 C20 C22 41.2(2) . . . . ?
C17 P2 C20 C22 -68.3(2) . . . . ?
Fe2 P2 C20 C22 153.72(16) . . . . ?
C31 O6 C28 C29 29.9(3) . . . . ?
K1 O6 C28 C29 -145.5(2) . . . . ?
O6 C28 C29 C30 -26.0(3) . . . . ?
C28 C29 C30 C31 12.8(4) . . . . ?
C28 O6 C31 C30 -21.5(3) . . . . ?
K1 O6 C31 C30 154.1(2) . . . . ?
C29 C30 C31 O6 4.6(4) . . . . ?

_refine_diff_density_max         0.518
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.066


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

data_l1199a
_database_code_depnum_ccdc_archive 'CCDC 2110891'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H36 Fe2 N2 O5 P2, 1.5(C6 H6)'
_chemical_formula_sum            'C36 H45 Fe2 N2 O5 P2'
_chemical_formula_weight         759.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.2797(4)
_cell_length_b                   23.4414(12)
_cell_length_c                   16.6539(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.972(2)
_cell_angle_gamma                90
_cell_volume                     3603.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    29968
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      27.57

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' -0.0795939 -0.0275834 0.0077540 -0.0641974 0.0323895 0.0124626
-0.0358463 0.0032403 -0.0585671

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.937
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6240
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66913
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_av_R_equivalents  0.1090
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.505
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8268
_reflns_number_gt                5542
_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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0237P)²+7.1898P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8268
_refine_ls_number_parameters     437
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.52571(5) 0.38160(2) 0.29663(3) 0.01553(12) Uani 1 1 d . . . . .
Fe2 Fe 0.34915(5) 0.30831(2) 0.22897(3) 0.01600(12) Uani 1 1 d . . . . .
P1 P 0.73326(9) 0.41918(4) 0.34607(5) 0.0185(2) Uani 1 1 d D . . . .
P2 P 0.27336(10) 0.22759(4) 0.17503(5) 0.0211(2) Uani 1 1 d D . . . .
O1 O 0.6142(3) 0.26046(11) 0.31799(16) 0.0296(6) Uani 1 1 d . . . . .
O2 O 0.4318(3) 0.36724(12) 0.45587(15) 0.0323(7) Uani 1 1 d . . . . .
O3 O 0.3363(3) 0.48213(13) 0.26484(18) 0.0405(7) Uani 1 1 d . . . . .
O4 O 0.2082(3) 0.27633(12) 0.36920(15) 0.0326(7) Uani 1 1 d . . . . .
O5 O 0.1317(3) 0.39523(13) 0.1726(2) 0.0475(8) Uani 1 1 d . . . . .
N1 N 0.6186(3) 0.38263(12) 0.19007(16) 0.0169(6) Uani 1 1 d . . . . .
N2 N 0.4577(3) 0.31422(12) 0.12927(16) 0.0169(6) Uani 1 1 d . . . . .
C1 C 0.7742(4) 0.45659(16) 0.2542(2) 0.0240(8) Uani 1 1 d . . . . .
H1A H 0.719950 0.492970 0.248517 0.029 Uiso 1 1 calc R U . . .
H1B H 0.879084 0.465231 0.257175 0.029 Uiso 1 1 calc R U . . .
C2 C 0.7307(4) 0.41854(15) 0.1834(2) 0.0187(7) Uani 1 1 d . . . . .
C3 C 0.8060(4) 0.42142(16) 0.1154(2) 0.0227(8) Uani 1 1 d . . . . .
H3 H 0.884048 0.447487 0.114046 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7678(4) 0.38686(16) 0.0509(2) 0.0251(8) Uani 1 1 d . . . . .
H4 H 0.819670 0.387999 0.004691 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6501(4) 0.34952(16) 0.0541(2) 0.0204(8) Uani 1 1 d . . . . .
C6 C 0.5761(3) 0.34892(15) 0.1245(2) 0.0170(7) Uani 1 1 d . . . . .
C7 C 0.6028(4) 0.31388(17) -0.0108(2) 0.0274(9) Uani 1 1 d . . . . .
H7 H 0.653154 0.312976 -0.057617 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4846(4) 0.28078(17) -0.0061(2) 0.0277(9) Uani 1 1 d . . . . .
H8 H 0.450361 0.256931 -0.050093 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4128(4) 0.28176(15) 0.0640(2) 0.0205(8) Uani 1 1 d . . . . .
C10 C 0.2820(4) 0.24523(16) 0.0690(2) 0.0234(8) Uani 1 1 d . . . . .
H10A H 0.289535 0.209981 0.036916 0.028 Uiso 1 1 calc R U . . .
H10B H 0.193556 0.266031 0.047337 0.028 Uiso 1 1 calc R U . . .
C11 C 0.8968(4) 0.37488(15) 0.3701(2) 0.0272(8) Uani 1 1 d D . . . .
H11A H 0.912954 0.355077 0.318626 0.033 Uiso 0.817(8) 1 calc R U P A 1
H11B H 0.878031 0.353855 0.420226 0.033 Uiso 0.183(8) 1 calc R U P A 2
C12A C 0.8751(5) 0.32792(19) 0.4298(3) 0.0347(14) Uani 0.817(8) 1 d D . P A 1
H12A H 0.962202 0.304061 0.437134 0.052 Uiso 0.817(8) 1 calc R U P A 1
H12B H 0.791886 0.304470 0.409236 0.052 Uiso 0.817(8) 1 calc R U P A 1
H12C H 0.857120 0.344743 0.481674 0.052 Uiso 0.817(8) 1 calc R U P A 1
C12B C 0.9127(17) 0.3284(6) 0.3087(10) 0.032(6) Uiso 0.183(8) 1 d D . P A 2
H12D H 0.819608 0.308964 0.296155 0.048 Uiso 0.183(8) 1 calc R U P A 2
H12E H 0.943111 0.345294 0.259332 0.048 Uiso 0.183(8) 1 calc R U P A 2
H12F H 0.985750 0.300840 0.330801 0.048 Uiso 0.183(8) 1 calc R U P A 2
C13 C 1.0361(4) 0.40836(18) 0.3945(3) 0.0393(11) Uani 1 1 d D . . . .
H13A H 1.027598 0.428385 0.445443 0.059 Uiso 1 1 calc R U . . .
H13B H 1.051552 0.436171 0.352293 0.059 Uiso 1 1 calc R U . . .
H13C H 1.118375 0.381971 0.401359 0.059 Uiso 1 1 calc R U . . .
C14 C 0.7461(4) 0.47615(15) 0.4229(2) 0.0256(8) Uani 1 1 d D . . . .
H14 H 0.837738 0.497658 0.417706 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6208(4) 0.51844(15) 0.4083(2) 0.0325(9) Uani 1 1 d D . . . .
H15A H 0.529600 0.499161 0.416045 0.049 Uiso 1 1 calc R U . . .
H15B H 0.616521 0.533115 0.353045 0.049 Uiso 1 1 calc R U . . .
H15C H 0.636082 0.550184 0.446587 0.049 Uiso 1 1 calc R U . . .
C16 C 0.7543(4) 0.45333(17) 0.5096(2) 0.0336(10) Uani 1 1 d D . . . .
H16A H 0.752353 0.485344 0.547278 0.050 Uiso 1 1 calc R U . . .
H16B H 0.844458 0.431799 0.521822 0.050 Uiso 1 1 calc R U . . .
H16C H 0.671392 0.428246 0.514981 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3807(4) 0.16170(16) 0.1892(2) 0.0307(9) Uani 1 1 d D . . . .
H17 H 0.330628 0.131697 0.153882 0.037 Uiso 1 1 calc R U . . .
C18 C 0.5334(4) 0.16848(19) 0.1644(2) 0.0381(11) Uani 1 1 d D . . . .
H18A H 0.583728 0.199015 0.196314 0.057 Uiso 1 1 calc R U . . .
H18B H 0.527969 0.178160 0.106957 0.057 Uiso 1 1 calc R U . . .
H18C H 0.586720 0.132629 0.174133 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3845(5) 0.14121(19) 0.2768(2) 0.0458(12) Uani 1 1 d D . . . .
H19A H 0.438310 0.105242 0.283170 0.069 Uiso 1 1 calc R U . . .
H19B H 0.285270 0.135264 0.290269 0.069 Uiso 1 1 calc R U . . .
H19C H 0.432303 0.170016 0.312997 0.069 Uiso 1 1 calc R U . . .
C20 C 0.0859(4) 0.20285(16) 0.1833(2) 0.0347(10) Uani 1 1 d D . . . .
H20 H 0.079687 0.196814 0.242335 0.042 Uiso 1 1 calc R U . . .
C21 C -0.0255(4) 0.2488(2) 0.1578(3) 0.0581(15) Uani 1 1 d D . . . .
H21A H -0.029169 0.254893 0.099427 0.087 Uiso 1 1 calc R U . . .
H21B H 0.002086 0.284425 0.186128 0.087 Uiso 1 1 calc R U . . .
H21C H -0.120969 0.236625 0.171465 0.087 Uiso 1 1 calc R U . . .
C22 C 0.0477(5) 0.1455(2) 0.1436(3) 0.0604(15) Uani 1 1 d D . . . .
H22A H -0.054975 0.137234 0.146920 0.091 Uiso 1 1 calc R U . . .
H22B H 0.107143 0.115525 0.171431 0.091 Uiso 1 1 calc R U . . .
H22C H 0.066525 0.146933 0.086779 0.091 Uiso 1 1 calc R U . . .
C23 C 0.5367(4) 0.29862(15) 0.2929(2) 0.0183(7) Uani 1 1 d . . . . .
C24 C 0.4694(4) 0.37333(15) 0.3917(2) 0.0210(8) Uani 1 1 d . . . . .
C25 C 0.4141(4) 0.44359(16) 0.2738(2) 0.0234(8) Uani 1 1 d . . . . .
C26 C 0.2659(4) 0.29028(16) 0.3138(2) 0.0214(8) Uani 1 1 d . . . . .
C27 C 0.2171(4) 0.36101(17) 0.1924(2) 0.0258(8) Uani 1 1 d . . . . .
C28 C 0.8436(4) 0.0954(2) 0.3283(3) 0.0371(10) Uani 1 1 d . . . . .
H28 H 0.763393 0.085552 0.290662 0.044 Uiso 1 1 calc R U . . .
C29 C 0.9259(4) 0.05290(19) 0.3678(3) 0.0378(11) Uani 1 1 d . . . . .
H29 H 0.902729 0.013941 0.357420 0.045 Uiso 1 1 calc R U . . .
C30 C 1.0424(4) 0.06739(19) 0.4227(3) 0.0405(11) Uani 1 1 d . . . . .
H30 H 1.098869 0.038345 0.450459 0.049 Uiso 1 1 calc R U . . .
C31 C 1.0763(4) 0.12359(19) 0.4369(3) 0.0397(11) Uani 1 1 d . . . . .
H31 H 1.157027 0.133453 0.474162 0.048 Uiso 1 1 calc R U . . .
C32 C 0.9931(5) 0.16614(19) 0.3971(3) 0.0408(11) Uani 1 1 d . . . . .
H32 H 1.016431 0.205114 0.407229 0.049 Uiso 1 1 calc R U . . .
C33 C 0.8766(5) 0.15175(19) 0.3429(3) 0.0360(10) Uani 1 1 d . . . . .
H33 H 0.819177 0.180780 0.315702 0.043 Uiso 1 1 calc R U . . .
C34 C 0.4333(4) 0.04669(18) 0.4624(3) 0.0326(10) Uani 1 1 d . . . . .
H34 H 0.387330 0.078972 0.436487 0.039 Uiso 1 1 calc R U . . .
C35 C 0.5282(4) 0.01454(18) 0.4229(2) 0.0319(9) Uani 1 1 d . . . . .
H35 H 0.547367 0.024584 0.369756 0.038 Uiso 1 1 calc R U . . .
C36 C 0.4047(4) 0.03210(18) 0.5396(2) 0.0311(9) Uani 1 1 d . . . . .
H36 H 0.338980 0.054235 0.566723 0.037 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 C24 1.729(4) . ?
Fe1 C25 1.802(4) . ?
Fe1 C23 1.949(3) . ?
Fe1 N1 2.052(3) . ?
Fe1 P1 2.1986(10) . ?
Fe1 Fe2 2.5538(7) . ?
Fe2 C26 1.732(4) . ?
Fe2 C27 1.801(4) . ?
Fe2 C23 1.956(3) . ?
Fe2 N2 2.034(3) . ?
Fe2 P2 2.1795(11) . ?
P1 C1 1.837(4) . ?
P1 C14 1.845(4) . ?
P1 C11 1.848(4) . ?
P2 C10 1.824(3) . ?
P2 C17 1.840(4) . ?
P2 C20 1.853(4) . ?
O1 C23 1.196(4) . ?
O2 C24 1.167(4) . ?
O3 C25 1.156(4) . ?
O4 C26 1.160(4) . ?
O5 C27 1.151(4) . ?
N1 C2 1.352(4) . ?
N1 C6 1.372(4) . ?
N2 C9 1.357(4) . ?
N2 C6 1.376(4) . ?
C1 C2 1.500(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.392(5) . ?
C3 C4 1.363(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(5) . ?
C4 H4 0.9500 . ?
C5 C7 1.401(5) . ?
C5 C6 1.418(5) . ?
C7 C8 1.352(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.495(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12A 1.510(5) . ?
C11 C12B 1.512(7) . ?
C11 C13 1.531(4) . ?
C11 H11A 1.0000 . ?
C11 H11B 1.0000 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.528(4) . ?
C14 C16 1.533(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.525(5) . ?
C17 C19 1.533(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.522(5) . ?
C20 C22 1.523(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 C33 1.372(6) . ?
C28 C29 1.380(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.369(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.377(5) . ?
C34 C36 1.383(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(6) 3_656 ?
C35 H35 0.9500 . ?
C36 H36 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
C24 Fe1 C25 93.53(16) . . ?
C24 Fe1 C23 86.53(15) . . ?
C25 Fe1 C23 145.97(16) . . ?
C24 Fe1 N1 170.88(14) . . ?
C25 Fe1 N1 95.28(14) . . ?
C23 Fe1 N1 87.47(13) . . ?
C24 Fe1 P1 92.20(12) . . ?
C25 Fe1 P1 102.57(12) . . ?
C23 Fe1 P1 111.43(11) . . ?
N1 Fe1 P1 83.62(8) . . ?
C24 Fe1 Fe2 95.02(11) . . ?
C25 Fe1 Fe2 96.96(12) . . ?
C23 Fe1 Fe2 49.28(10) . . ?
N1 Fe1 Fe2 86.22(8) . . ?
P1 Fe1 Fe2 158.69(3) . . ?
C26 Fe2 C27 95.61(17) . . ?
C26 Fe2 C23 88.57(15) . . ?
C27 Fe2 C23 143.03(16) . . ?
C26 Fe2 N2 169.52(15) . . ?
C27 Fe2 N2 93.12(14) . . ?
C23 Fe2 N2 87.93(12) . . ?
C26 Fe2 P2 88.40(12) . . ?
C27 Fe2 P2 106.10(13) . . ?
C23 Fe2 P2 110.73(11) . . ?
N2 Fe2 P2 83.61(8) . . ?
C26 Fe2 Fe1 97.15(11) . . ?
C27 Fe2 Fe1 94.03(12) . . ?
C23 Fe2 Fe1 49.04(10) . . ?
N2 Fe2 Fe1 87.98(8) . . ?
P2 Fe2 Fe1 158.53(4) . . ?
C1 P1 C14 103.19(16) . . ?
C1 P1 C11 102.25(17) . . ?
C14 P1 C11 105.30(16) . . ?
C1 P1 Fe1 97.39(12) . . ?
C14 P1 Fe1 122.73(12) . . ?
C11 P1 Fe1 121.58(12) . . ?
C10 P2 C17 103.69(17) . . ?
C10 P2 C20 106.25(17) . . ?
C17 P2 C20 103.17(18) . . ?
C10 P2 Fe2 99.06(12) . . ?
C17 P2 Fe2 121.92(13) . . ?
C20 P2 Fe2 120.41(13) . . ?
C2 N1 C6 116.9(3) . . ?
C2 N1 Fe1 118.3(2) . . ?
C6 N1 Fe1 124.8(2) . . ?
C9 N2 C6 117.7(3) . . ?
C9 N2 Fe2 118.6(2) . . ?
C6 N2 Fe2 123.6(2) . . ?
C2 C1 P1 108.0(2) . . ?
C2 C1 H1A 110.1 . . ?
P1 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
P1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N1 C2 C3 123.6(3) . . ?
N1 C2 C1 116.9(3) . . ?
C3 C2 C1 119.6(3) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C7 C5 C4 121.6(3) . . ?
C7 C5 C6 119.5(3) . . ?
C4 C5 C6 118.9(3) . . ?
N1 C6 N2 117.3(3) . . ?
N1 C6 C5 121.9(3) . . ?
N2 C6 C5 120.8(3) . . ?
C8 C7 C5 119.2(3) . . ?
C8 C7 H7 120.4 . . ?
C5 C7 H7 120.4 . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
N2 C9 C8 122.9(3) . . ?
N2 C9 C10 117.4(3) . . ?
C8 C9 C10 119.7(3) . . ?
C9 C10 P2 107.6(2) . . ?
C9 C10 H10A 110.2 . . ?
P2 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
P2 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C12A C11 C13 111.5(3) . . ?
C12B C11 C13 114.2(7) . . ?
C12A C11 P1 112.9(3) . . ?
C12B C11 P1 113.2(6) . . ?
C13 C11 P1 114.9(3) . . ?
C12A C11 H11A 105.5 . . ?
C13 C11 H11A 105.5 . . ?
P1 C11 H11A 105.5 . . ?
C12B C11 H11B 104.3 . . ?
C13 C11 H11B 104.3 . . ?
P1 C11 H11B 104.3 . . ?
C11 C12A H12A 109.5 . . ?
C11 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11 C12B H12D 109.5 . . ?
C11 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 109.8(3) . . ?
C15 C14 P1 111.5(2) . . ?
C16 C14 P1 113.2(3) . . ?
C15 C14 H14 107.4 . . ?
C16 C14 H14 107.4 . . ?
P1 C14 H14 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 111.1(3) . . ?
C18 C17 P2 112.6(3) . . ?
C19 C17 P2 110.1(3) . . ?
C18 C17 H17 107.6 . . ?
C19 C17 H17 107.6 . . ?
P2 C17 H17 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 112.5(4) . . ?
C21 C20 P2 111.9(3) . . ?
C22 C20 P2 114.9(3) . . ?
C21 C20 H20 105.5 . . ?
C22 C20 H20 105.5 . . ?
P2 C20 H20 105.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 Fe1 140.0(3) . . ?
O1 C23 Fe2 138.2(3) . . ?
Fe1 C23 Fe2 81.68(14) . . ?
O2 C24 Fe1 179.4(3) . . ?
O3 C25 Fe1 174.1(3) . . ?
O4 C26 Fe2 177.4(3) . . ?
O5 C27 Fe2 176.9(4) . . ?
C33 C28 C29 120.5(4) . . ?
C33 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 119.6(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.1(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C28 C33 C32 119.9(4) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C36 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C36 C34 H34 119.9 . . ?
C36 C35 C34 120.0(4) 3_656 . ?
C36 C35 H35 120.0 3_656 . ?
C34 C35 H35 120.0 . . ?
C35 C36 C34 119.8(4) 3_656 . ?
C35 C36 H36 120.1 3_656 . ?
C34 C36 H36 120.1 . . ?

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
C14 P1 C1 C2 -165.8(2) . . . . ?
C11 P1 C1 C2 85.0(3) . . . . ?
Fe1 P1 C1 C2 -39.7(2) . . . . ?
C6 N1 C2 C3 -2.1(5) . . . . ?
Fe1 N1 C2 C3 177.3(3) . . . . ?
C6 N1 C2 C1 178.3(3) . . . . ?
Fe1 N1 C2 C1 -2.3(4) . . . . ?
P1 C1 C2 N1 30.2(4) . . . . ?
P1 C1 C2 C3 -149.5(3) . . . . ?
N1 C2 C3 C4 0.0(5) . . . . ?
C1 C2 C3 C4 179.7(3) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 C7 178.4(4) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C2 N1 C6 N2 -177.0(3) . . . . ?
Fe1 N1 C6 N2 3.7(4) . . . . ?
C2 N1 C6 C5 2.9(5) . . . . ?
Fe1 N1 C6 C5 -176.5(2) . . . . ?
C9 N2 C6 N1 178.5(3) . . . . ?
Fe2 N2 C6 N1 -2.4(4) . . . . ?
C9 N2 C6 C5 -1.4(5) . . . . ?
Fe2 N2 C6 C5 177.7(2) . . . . ?
C7 C5 C6 N1 179.5(3) . . . . ?
C4 C5 C6 N1 -1.7(5) . . . . ?
C7 C5 C6 N2 -0.7(5) . . . . ?
C4 C5 C6 N2 178.1(3) . . . . ?
C4 C5 C7 C8 -176.8(4) . . . . ?
C6 C5 C7 C8 2.0(5) . . . . ?
C5 C7 C8 C9 -1.2(6) . . . . ?
C6 N2 C9 C8 2.3(5) . . . . ?
Fe2 N2 C9 C8 -176.9(3) . . . . ?
C6 N2 C9 C10 -178.6(3) . . . . ?
Fe2 N2 C9 C10 2.3(4) . . . . ?
C7 C8 C9 N2 -1.0(6) . . . . ?
C7 C8 C9 C10 179.9(4) . . . . ?
N2 C9 C10 P2 -28.1(4) . . . . ?
C8 C9 C10 P2 151.1(3) . . . . ?
C17 P2 C10 C9 -89.0(3) . . . . ?
C20 P2 C10 C9 162.6(3) . . . . ?
Fe2 P2 C10 C9 37.1(3) . . . . ?
C1 P1 C11 C12A -164.3(3) . . . . ?
C14 P1 C11 C12A 88.2(3) . . . . ?
Fe1 P1 C11 C12A -57.5(3) . . . . ?
C1 P1 C11 C12B -67.3(9) . . . . ?
C14 P1 C11 C12B -174.9(9) . . . . ?
Fe1 P1 C11 C12B 39.4(9) . . . . ?
C1 P1 C11 C13 66.3(3) . . . . ?
C14 P1 C11 C13 -41.2(3) . . . . ?
Fe1 P1 C11 C13 173.1(2) . . . . ?
C1 P1 C14 C15 70.3(3) . . . . ?
C11 P1 C14 C15 177.1(3) . . . . ?
Fe1 P1 C14 C15 -37.6(3) . . . . ?
C1 P1 C14 C16 -165.4(3) . . . . ?
C11 P1 C14 C16 -58.5(3) . . . . ?
Fe1 P1 C14 C16 86.7(3) . . . . ?
C10 P2 C17 C18 55.2(3) . . . . ?
C20 P2 C17 C18 165.8(3) . . . . ?
Fe2 P2 C17 C18 -54.9(3) . . . . ?
C10 P2 C17 C19 179.8(3) . . . . ?
C20 P2 C17 C19 -69.6(3) . . . . ?
Fe2 P2 C17 C19 69.7(3) . . . . ?
C10 P2 C20 C21 -60.5(3) . . . . ?
C17 P2 C20 C21 -169.3(3) . . . . ?
Fe2 P2 C20 C21 50.6(3) . . . . ?
C10 P2 C20 C22 69.3(4) . . . . ?
C17 P2 C20 C22 -39.4(4) . . . . ?
Fe2 P2 C20 C22 -179.5(3) . . . . ?
C33 C28 C29 C30 0.1(6) . . . . ?
C28 C29 C30 C31 -0.6(7) . . . . ?
C29 C30 C31 C32 0.7(7) . . . . ?
C30 C31 C32 C33 -0.3(6) . . . . ?
C29 C28 C33 C32 0.3(6) . . . . ?
C31 C32 C33 C28 -0.2(6) . . . . ?
C36 C34 C35 C36 -0.2(6) . . . 3_656 ?
C35 C34 C36 C35 0.2(6) . . . 3_656 ?

_refine_diff_density_max         0.619
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.090





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

data_l1118a
_database_code_depnum_ccdc_archive 'CCDC 2110889'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H51 Fe2 K N2 O9 P2'
_chemical_formula_sum            'C37 H51 Fe2 K N2 O9 P2'
_chemical_formula_weight         880.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.9778(5)
_cell_length_b                   14.3123(7)
_cell_length_c                   17.4153(10)
_cell_angle_alpha                80.797(4)
_cell_angle_beta                 83.740(3)
_cell_angle_gamma                76.749(2)
_cell_volume                     2144.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15539
_cell_measurement_theta_min      1.22
_cell_measurement_theta_max      25.49

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0661403 -0.0667395 0.0030133 -0.0936981 -0.0279679 0.0074169
0.0001618 0.0031135 -0.0577536

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.899
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41157
_diffrn_reflns_av_unetI/netI     0.1133
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.188
_diffrn_reflns_theta_max         25.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7997
_reflns_number_gt                4513
_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       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0591P)²+2.8739P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7997
_refine_ls_number_parameters     486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1581
_refine_ls_wR_factor_gt          0.1337
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25925(8) 0.71957(5) 0.21165(4) 0.0217(2) Uani 1 1 d . . . . .
Fe2 Fe 0.75862(9) 0.28897(6) 0.22951(5) 0.0310(2) Uani 1 1 d . . . . .
K1 K 0.66927(14) 0.67768(9) 0.30465(7) 0.0343(3) Uani 1 1 d . . . . .
P1 P 0.23147(16) 0.87503(10) 0.22676(9) 0.0256(4) Uani 1 1 d . . . . .
P2 P 0.53813(16) 0.33762(10) 0.16718(8) 0.0240(3) Uani 1 1 d . . . . .
O1 O 0.3970(5) 0.5795(3) 0.3408(2) 0.0429(11) Uani 1 1 d . . . . .
O2 O 0.1733(4) 0.6577(3) 0.0713(2) 0.0354(10) Uani 1 1 d . . . . .
O3 O -0.0479(5) 0.7185(3) 0.2847(3) 0.0486(12) Uani 1 1 d . . . . .
O4 O 0.7260(5) 0.4889(3) 0.2627(2) 0.0437(11) Uani 1 1 d . . . . .
O5 O 1.0350(5) 0.2432(3) 0.3157(3) 0.0600(14) Uani 1 1 d . . . . .
O6 O 0.9499(5) 0.2366(3) 0.0871(3) 0.0558(13) Uani 1 1 d . . . . .
O7 O 0.6407(6) 0.1401(4) 0.3403(3) 0.0666(15) Uani 1 1 d . . . . .
N1 N 0.4737(4) 0.7350(3) 0.1613(2) 0.0193(10) Uani 1 1 d . . . . .
N2 N 0.5263(4) 0.5830(3) 0.1190(2) 0.0183(10) Uani 1 1 d . . . . .
C1 C 0.4229(6) 0.8911(4) 0.2033(3) 0.0271(13) Uani 1 1 d . . . . .
H1 H 0.455815 0.945046 0.215839 0.032 Uiso 1 1 calc R U . . .
C2 C 0.5192(6) 0.8210(4) 0.1662(3) 0.0229(12) Uani 1 1 d . . . . .
C3 C 0.6690(6) 0.8341(4) 0.1325(3) 0.0308(14) Uani 1 1 d . . . . .
H3 H 0.698042 0.893286 0.134927 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7678(6) 0.7650(4) 0.0980(3) 0.0326(14) Uani 1 1 d . . . . .
H4 H 0.865157 0.775685 0.076238 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7266(6) 0.6751(4) 0.0940(3) 0.0251(13) Uani 1 1 d . . . . .
C6 C 0.5745(5) 0.6640(4) 0.1251(3) 0.0203(12) Uani 1 1 d . . . . .
C7 C 0.8235(6) 0.5981(4) 0.0616(3) 0.0303(14) Uani 1 1 d . . . . .
H7 H 0.924891 0.602930 0.042092 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7734(6) 0.5149(4) 0.0576(3) 0.0267(13) Uani 1 1 d . . . . .
H8 H 0.839299 0.462082 0.035866 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6224(6) 0.5104(4) 0.0864(3) 0.0195(12) Uani 1 1 d . . . . .
C10 C 0.5585(6) 0.4234(4) 0.0790(3) 0.0232(12) Uani 1 1 d . . . . .
H10A H 0.625653 0.387394 0.039621 0.028 Uiso 1 1 calc R U . . .
H10B H 0.456233 0.447454 0.058271 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1616(7) 0.9118(4) 0.3244(3) 0.0345(15) Uani 1 1 d . . . . .
H11 H 0.048640 0.914542 0.330717 0.041 Uiso 1 1 calc R U . . .
C12 C 0.1830(10) 1.0127(5) 0.3324(4) 0.078(3) Uani 1 1 d . . . . .
H12A H 0.137387 1.029941 0.383370 0.117 Uiso 1 1 calc R U . . .
H12B H 0.132548 1.060120 0.290991 0.117 Uiso 1 1 calc R U . . .
H12C H 0.292769 1.012618 0.328027 0.117 Uiso 1 1 calc R U . . .
C13 C 0.2322(8) 0.8382(5) 0.3903(4) 0.0513(19) Uani 1 1 d . . . . .
H13A H 0.343650 0.832013 0.385460 0.077 Uiso 1 1 calc R U . . .
H13B H 0.208699 0.775258 0.387560 0.077 Uiso 1 1 calc R U . . .
H13C H 0.189810 0.859652 0.440372 0.077 Uiso 1 1 calc R U . . .
C14 C 0.1150(6) 0.9739(4) 0.1608(3) 0.0323(14) Uani 1 1 d . . . . .
H14 H 0.128112 1.037592 0.172357 0.039 Uiso 1 1 calc R U . . .
C15 C -0.0567(7) 0.9716(5) 0.1732(5) 0.060(2) Uani 1 1 d . . . . .
H15A H -0.113910 1.021809 0.135726 0.089 Uiso 1 1 calc R U . . .
H15B H -0.094902 0.983643 0.226397 0.089 Uiso 1 1 calc R U . . .
H15C H -0.070458 0.907876 0.165400 0.089 Uiso 1 1 calc R U . . .
C16 C 0.1722(8) 0.9644(5) 0.0747(4) 0.058(2) Uani 1 1 d . . . . .
H16A H 0.152610 0.904516 0.061332 0.087 Uiso 1 1 calc R U . . .
H16B H 0.282633 0.962422 0.067554 0.087 Uiso 1 1 calc R U . . .
H16C H 0.117674 1.020106 0.040675 0.087 Uiso 1 1 calc R U . . .
C17 C 0.3723(6) 0.4066(4) 0.2235(3) 0.0286(13) Uani 1 1 d . . . . .
H17 H 0.396116 0.471743 0.222661 0.034 Uiso 1 1 calc R U . . .
C18 C 0.2203(6) 0.4270(4) 0.1853(4) 0.0368(15) Uani 1 1 d . . . . .
H18A H 0.184891 0.366449 0.188827 0.055 Uiso 1 1 calc R U . . .
H18B H 0.235329 0.453959 0.130395 0.055 Uiso 1 1 calc R U . . .
H18C H 0.143387 0.473536 0.212333 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3554(7) 0.3662(4) 0.3093(3) 0.0384(15) Uani 1 1 d . . . . .
H19A H 0.272442 0.409792 0.335772 0.058 Uiso 1 1 calc R U . . .
H19B H 0.451679 0.360693 0.332997 0.058 Uiso 1 1 calc R U . . .
H19C H 0.331054 0.302045 0.314467 0.058 Uiso 1 1 calc R U . . .
C20 C 0.4627(7) 0.2462(4) 0.1258(3) 0.0328(14) Uani 1 1 d . . . . .
H20 H 0.374551 0.283157 0.095185 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4007(8) 0.1743(4) 0.1870(4) 0.0496(18) Uani 1 1 d . . . . .
H21A H 0.348024 0.135888 0.161814 0.074 Uiso 1 1 calc R U . . .
H21B H 0.328271 0.209290 0.224383 0.074 Uiso 1 1 calc R U . . .
H21C H 0.485709 0.131216 0.214415 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5806(7) 0.1920(4) 0.0684(4) 0.0418(17) Uani 1 1 d . . . . .
H22A H 0.668535 0.153534 0.096234 0.063 Uiso 1 1 calc R U . . .
H22B H 0.615492 0.238966 0.027034 0.063 Uiso 1 1 calc R U . . .
H22C H 0.533003 0.149032 0.045302 0.063 Uiso 1 1 calc R U . . .
C23 C 0.3438(6) 0.6346(4) 0.2884(3) 0.0246(13) Uani 1 1 d . . . . .
C24 C 0.2118(5) 0.6838(4) 0.1249(3) 0.0253(13) Uani 1 1 d . . . . .
C25 C 0.0768(7) 0.7191(4) 0.2553(3) 0.0307(14) Uani 1 1 d . . . . .
C26 C 0.7334(6) 0.4118(5) 0.2476(3) 0.0346(15) Uani 1 1 d . . . . .
C27 C 0.9270(8) 0.2602(4) 0.2821(4) 0.0421(16) Uani 1 1 d . . . . .
C28 C 0.8694(7) 0.2559(4) 0.1416(4) 0.0375(15) Uani 1 1 d . . . . .
C29 C 0.6815(7) 0.1998(5) 0.2949(4) 0.0433(17) Uani 1 1 d . . . . .
O8 O 0.8104(5) 0.5418(3) 0.4211(3) 0.0569(13) Uani 1 1 d . . . . .
C30 C 0.9444(9) 0.4621(7) 0.4136(5) 0.084(3) Uani 1 1 d . . . . .
H30A H 1.036869 0.478818 0.429136 0.101 Uiso 1 1 calc R U . . .
H30B H 0.963809 0.448406 0.358981 0.101 Uiso 1 1 calc R U . . .
C31 C 0.9061(14) 0.3739(7) 0.4680(6) 0.112(4) Uani 1 1 d . . . . .
H31A H 0.955016 0.312691 0.447326 0.134 Uiso 1 1 calc R U . . .
H31B H 0.938463 0.370775 0.521074 0.134 Uiso 1 1 calc R U . . .
C32 C 0.7320(12) 0.3939(7) 0.4679(5) 0.090(3) Uani 1 1 d . . . . .
H32A H 0.699701 0.375985 0.420675 0.108 Uiso 1 1 calc R U . . .
H32B H 0.685521 0.359436 0.514977 0.108 Uiso 1 1 calc R U . . .
C33 C 0.6931(8) 0.5016(6) 0.4681(4) 0.062(2) Uani 1 1 d . . . . .
H33A H 0.592288 0.529912 0.446589 0.075 Uiso 1 1 calc R U . . .
H33B H 0.687248 0.516492 0.522043 0.075 Uiso 1 1 calc R U . . .
O9 O 0.6418(5) 0.7988(3) 0.4100(2) 0.0466(11) Uani 1 1 d . . . . .
C34 C 0.6805(9) 0.8917(5) 0.3885(4) 0.062(2) Uani 1 1 d . . . . .
H34A H 0.587444 0.942988 0.378033 0.074 Uiso 1 1 calc R U . . .
H34B H 0.752761 0.891847 0.341267 0.074 Uiso 1 1 calc R U . . .
C35 C 0.7541(10) 0.9072(6) 0.4572(4) 0.079(3) Uani 1 1 d . . . . .
H35A H 0.866772 0.883721 0.451199 0.095 Uiso 1 1 calc R U . . .
H35B H 0.730996 0.976760 0.463246 0.095 Uiso 1 1 calc R U . . .
C36 C 0.6882(10) 0.8517(6) 0.5236(4) 0.072(2) Uani 1 1 d . . . . .
H36A H 0.599002 0.893281 0.549044 0.087 Uiso 1 1 calc R U . . .
H36B H 0.765096 0.823724 0.562357 0.087 Uiso 1 1 calc R U . . .
C37 C 0.6399(9) 0.7738(5) 0.4922(4) 0.060(2) Uani 1 1 d . . . . .
H37A H 0.711204 0.710782 0.506045 0.072 Uiso 1 1 calc R U . . .
H37B H 0.535360 0.768260 0.514357 0.072 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 C25 1.730(6) . ?
Fe1 C23 1.766(6) . ?
Fe1 C24 1.792(6) . ?
Fe1 N1 2.071(4) . ?
Fe1 P1 2.2362(15) . ?
Fe2 C29 1.781(7) . ?
Fe2 C27 1.786(7) . ?
Fe2 C26 1.795(7) . ?
Fe2 C28 1.800(7) . ?
Fe2 P2 2.2752(16) . ?
K1 O9 2.675(4) . ?
K1 O3 2.708(4) 1_655 ?
K1 O8 2.770(5) . ?
K1 O4 2.830(4) . ?
K1 O1 3.050(4) . ?
K1 N1 3.103(4) . ?
K1 C2 3.114(5) . ?
K1 C23 3.172(5) . ?
K1 C6 3.376(5) . ?
K1 C3 3.442(6) . ?
K1 C33 3.476(7) . ?
P1 C1 1.781(5) . ?
P1 C11 1.862(6) . ?
P1 C14 1.865(6) . ?
P2 C10 1.827(5) . ?
P2 C17 1.863(5) . ?
P2 C20 1.872(5) . ?
O1 C23 1.172(6) . ?
O2 C24 1.172(6) . ?
O3 C25 1.180(6) . ?
O4 C26 1.160(7) . ?
O5 C27 1.146(7) . ?
O6 C28 1.159(7) . ?
O7 C29 1.163(7) . ?
N1 C6 1.382(6) . ?
N1 C2 1.401(6) . ?
N2 C9 1.348(6) . ?
N2 C6 1.349(6) . ?
C1 C2 1.364(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.447(7) . ?
C3 C4 1.341(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.432(7) . ?
C4 H4 0.9500 . ?
C5 C7 1.394(7) . ?
C5 C6 1.447(7) . ?
C7 C8 1.379(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.514(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C13 1.514(8) . ?
C11 C12 1.530(8) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.540(8) . ?
C14 C16 1.547(8) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.517(7) . ?
C17 C18 1.531(8) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.513(8) . ?
C20 C22 1.537(7) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O8 C33 1.430(8) . ?
O8 C30 1.466(8) . ?
C30 C31 1.535(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.522(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.501(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O9 C37 1.418(7) . ?
O9 C34 1.433(7) . ?
C34 C35 1.498(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.445(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.484(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 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
C25 Fe1 C23 91.7(3) . . ?
C25 Fe1 C24 91.5(2) . . ?
C23 Fe1 C24 122.3(2) . . ?
C25 Fe1 N1 174.1(2) . . ?
C23 Fe1 N1 90.8(2) . . ?
C24 Fe1 N1 91.76(19) . . ?
C25 Fe1 P1 90.60(18) . . ?
C23 Fe1 P1 115.15(17) . . ?
C24 Fe1 P1 122.41(18) . . ?
N1 Fe1 P1 83.47(12) . . ?
C29 Fe2 C27 90.0(3) . . ?
C29 Fe2 C26 122.9(3) . . ?
C27 Fe2 C26 87.9(3) . . ?
C29 Fe2 C28 119.5(3) . . ?
C27 Fe2 C28 91.5(3) . . ?
C26 Fe2 C28 117.6(3) . . ?
C29 Fe2 P2 91.4(2) . . ?
C27 Fe2 P2 175.1(2) . . ?
C26 Fe2 P2 87.40(17) . . ?
C28 Fe2 P2 91.95(19) . . ?
O9 K1 O3 79.52(13) . 1_655 ?
O9 K1 O8 83.47(14) . . ?
O3 K1 O8 80.59(14) 1_655 . ?
O9 K1 O4 151.70(14) . . ?
O3 K1 O4 102.62(13) 1_655 . ?
O8 K1 O4 69.30(13) . . ?
O9 K1 O1 106.47(13) . . ?
O3 K1 O1 165.28(14) 1_655 . ?
O8 K1 O1 86.68(13) . . ?
O4 K1 O1 65.63(12) . . ?
O9 K1 N1 120.44(12) . . ?
O3 K1 N1 116.69(13) 1_655 . ?
O8 K1 N1 151.51(13) . . ?
O4 K1 N1 84.27(11) . . ?
O1 K1 N1 72.40(11) . . ?
O9 K1 C2 100.09(14) . . ?
O3 K1 C2 99.07(14) 1_655 . ?
O8 K1 C2 176.32(14) . . ?
O4 K1 C2 107.30(13) . . ?
O1 K1 C2 93.16(12) . . ?
N1 K1 C2 26.04(11) . . ?
O9 K1 C23 109.50(14) . . ?
O3 K1 C23 167.70(15) 1_655 . ?
O8 K1 C23 108.24(15) . . ?
O4 K1 C23 73.60(13) . . ?
O1 K1 C23 21.60(11) . . ?
N1 K1 C23 51.79(13) . . ?
C2 K1 C23 71.56(14) . . ?
O9 K1 C6 142.95(14) . . ?
O3 K1 C6 106.09(13) 1_655 . ?
O8 K1 C6 133.43(14) . . ?
O4 K1 C6 64.24(12) . . ?
O1 K1 C6 77.49(12) . . ?
N1 K1 C6 24.16(11) . . ?
C2 K1 C6 43.09(13) . . ?
C23 K1 C6 61.64(13) . . ?
O9 K1 C3 101.54(14) . . ?
O3 K1 C3 75.03(13) 1_655 . ?
O8 K1 C3 153.64(14) . . ?
O4 K1 C3 106.28(13) . . ?
O1 K1 C3 115.87(12) . . ?
N1 K1 C3 43.78(11) . . ?
C2 K1 C3 24.86(12) . . ?
C23 K1 C3 94.59(14) . . ?
C6 K1 C3 48.14(12) . . ?
O9 K1 C33 83.55(17) . . ?
O3 K1 C33 103.31(16) 1_655 . ?
O8 K1 C33 23.12(14) . . ?
O4 K1 C33 68.42(16) . . ?
O1 K1 C33 64.80(15) . . ?
N1 K1 C33 135.67(15) . . ?
C2 K1 C33 157.62(16) . . ?
C23 K1 C33 86.35(17) . . ?
C6 K1 C33 128.28(16) . . ?
C3 K1 C33 174.14(16) . . ?
C1 P1 C11 109.4(3) . . ?
C1 P1 C14 104.0(3) . . ?
C11 P1 C14 101.8(3) . . ?
C1 P1 Fe1 101.07(17) . . ?
C11 P1 Fe1 118.51(19) . . ?
C14 P1 Fe1 120.92(18) . . ?
C10 P2 C17 102.3(2) . . ?
C10 P2 C20 99.9(2) . . ?
C17 P2 C20 106.2(3) . . ?
C10 P2 Fe2 112.00(17) . . ?
C17 P2 Fe2 114.90(19) . . ?
C20 P2 Fe2 119.24(19) . . ?
C23 O1 K1 85.1(3) . . ?
C25 O3 K1 157.2(4) . 1_455 ?
C26 O4 K1 173.0(4) . . ?
C6 N1 C2 118.9(4) . . ?
C6 N1 Fe1 123.2(3) . . ?
C2 N1 Fe1 117.9(3) . . ?
C6 N1 K1 89.1(3) . . ?
C2 N1 K1 77.4(3) . . ?
Fe1 N1 K1 101.62(15) . . ?
C9 N2 C6 119.8(4) . . ?
C2 C1 P1 115.6(4) . . ?
C2 C1 H1 122.2 . . ?
P1 C1 H1 122.2 . . ?
C1 C2 N1 119.8(5) . . ?
C1 C2 C3 120.6(5) . . ?
N1 C2 C3 119.6(4) . . ?
C1 C2 K1 102.3(4) . . ?
N1 C2 K1 76.6(3) . . ?
C3 C2 K1 90.4(3) . . ?
C4 C3 C2 121.8(5) . . ?
C4 C3 K1 90.1(4) . . ?
C2 C3 K1 64.8(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
K1 C3 H3 115.9 . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C7 C5 C4 124.0(5) . . ?
C7 C5 C6 118.1(5) . . ?
C4 C5 C6 117.8(5) . . ?
N2 C6 N1 117.7(4) . . ?
N2 C6 C5 120.5(4) . . ?
N1 C6 C5 121.8(4) . . ?
N2 C6 K1 114.8(3) . . ?
N1 C6 K1 66.8(3) . . ?
C5 C6 K1 89.1(3) . . ?
C8 C7 C5 120.5(5) . . ?
C8 C7 H7 119.7 . . ?
C5 C7 H7 119.7 . . ?
C7 C8 C9 118.3(5) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
N2 C9 C8 122.7(4) . . ?
N2 C9 C10 116.8(4) . . ?
C8 C9 C10 120.4(4) . . ?
C9 C10 P2 117.5(4) . . ?
C9 C10 H10A 107.9 . . ?
P2 C10 H10A 107.9 . . ?
C9 C10 H10B 107.9 . . ?
P2 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C13 C11 C12 110.2(5) . . ?
C13 C11 P1 112.4(4) . . ?
C12 C11 P1 113.2(4) . . ?
C13 C11 H11 106.9 . . ?
C12 C11 H11 106.9 . . ?
P1 C11 H11 106.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 109.6(5) . . ?
C15 C14 P1 111.4(4) . . ?
C16 C14 P1 109.9(4) . . ?
C15 C14 H14 108.6 . . ?
C16 C14 H14 108.6 . . ?
P1 C14 H14 108.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 111.8(5) . . ?
C19 C17 P2 114.5(4) . . ?
C18 C17 P2 114.0(4) . . ?
C19 C17 H17 105.2 . . ?
C18 C17 H17 105.2 . . ?
P2 C17 H17 105.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 109.9(5) . . ?
C21 C20 P2 113.8(4) . . ?
C22 C20 P2 112.7(4) . . ?
C21 C20 H20 106.6 . . ?
C22 C20 H20 106.6 . . ?
P2 C20 H20 106.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 Fe1 178.1(5) . . ?
O1 C23 K1 73.3(3) . . ?
Fe1 C23 K1 107.3(2) . . ?
O2 C24 Fe1 175.5(5) . . ?
O3 C25 Fe1 179.6(5) . . ?
O4 C26 Fe2 175.0(5) . . ?
O5 C27 Fe2 179.0(6) . . ?
O6 C28 Fe2 174.9(5) . . ?
O7 C29 Fe2 175.2(6) . . ?
C33 O8 C30 107.1(6) . . ?
C33 O8 K1 107.4(4) . . ?
C30 O8 K1 128.5(5) . . ?
O8 C30 C31 106.1(7) . . ?
O8 C30 H30A 110.5 . . ?
C31 C30 H30A 110.5 . . ?
O8 C30 H30B 110.5 . . ?
C31 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
C32 C31 C30 102.0(7) . . ?
C32 C31 H31A 111.4 . . ?
C30 C31 H31A 111.4 . . ?
C32 C31 H31B 111.4 . . ?
C30 C31 H31B 111.4 . . ?
H31A C31 H31B 109.2 . . ?
C33 C32 C31 100.4(7) . . ?
C33 C32 H32A 111.7 . . ?
C31 C32 H32A 111.7 . . ?
C33 C32 H32B 111.7 . . ?
C31 C32 H32B 111.7 . . ?
H32A C32 H32B 109.5 . . ?
O8 C33 C32 108.2(7) . . ?
O8 C33 K1 49.5(3) . . ?
C32 C33 K1 126.2(5) . . ?
O8 C33 H33A 110.1 . . ?
C32 C33 H33A 110.1 . . ?
K1 C33 H33A 60.6 . . ?
O8 C33 H33B 110.1 . . ?
C32 C33 H33B 110.1 . . ?
K1 C33 H33B 123.4 . . ?
H33A C33 H33B 108.4 . . ?
C37 O9 C34 109.3(5) . . ?
C37 O9 K1 126.8(4) . . ?
C34 O9 K1 120.7(4) . . ?
O9 C34 C35 104.9(6) . . ?
O9 C34 H34A 110.8 . . ?
C35 C34 H34A 110.8 . . ?
O9 C34 H34B 110.8 . . ?
C35 C34 H34B 110.8 . . ?
H34A C34 H34B 108.8 . . ?
C36 C35 C34 105.1(6) . . ?
C36 C35 H35A 110.7 . . ?
C34 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
C34 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C35 C36 C37 105.8(6) . . ?
C35 C36 H36A 110.6 . . ?
C37 C36 H36A 110.6 . . ?
C35 C36 H36B 110.6 . . ?
C37 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
O9 C37 C36 107.3(6) . . ?
O9 C37 H37A 110.3 . . ?
C36 C37 H37A 110.3 . . ?
O9 C37 H37B 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?

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 P1 C1 C2 141.0(4) . . . . ?
C14 P1 C1 C2 -110.8(5) . . . . ?
Fe1 P1 C1 C2 15.2(5) . . . . ?
P1 C1 C2 N1 -11.2(7) . . . . ?
P1 C1 C2 C3 169.5(4) . . . . ?
P1 C1 C2 K1 -92.6(3) . . . . ?
C6 N1 C2 C1 -178.5(5) . . . . ?
Fe1 N1 C2 C1 -0.1(6) . . . . ?
K1 N1 C2 C1 -96.7(5) . . . . ?
C6 N1 C2 C3 0.9(7) . . . . ?
Fe1 N1 C2 C3 179.3(4) . . . . ?
K1 N1 C2 C3 82.7(5) . . . . ?
C6 N1 C2 K1 -81.8(4) . . . . ?
Fe1 N1 C2 K1 96.6(3) . . . . ?
C1 C2 C3 C4 177.8(6) . . . . ?
N1 C2 C3 C4 -1.6(8) . . . . ?
K1 C2 C3 C4 73.1(6) . . . . ?
C1 C2 C3 K1 104.6(5) . . . . ?
N1 C2 C3 K1 -74.7(4) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
K1 C3 C4 C5 59.7(5) . . . . ?
C3 C4 C5 C7 -177.9(6) . . . . ?
C3 C4 C5 C6 2.6(8) . . . . ?
C9 N2 C6 N1 -177.9(4) . . . . ?
C9 N2 C6 C5 2.4(7) . . . . ?
C9 N2 C6 K1 -102.2(4) . . . . ?
C2 N1 C6 N2 -178.1(4) . . . . ?
Fe1 N1 C6 N2 3.5(6) . . . . ?
K1 N1 C6 N2 106.8(4) . . . . ?
C2 N1 C6 C5 1.6(7) . . . . ?
Fe1 N1 C6 C5 -176.7(4) . . . . ?
K1 N1 C6 C5 -73.4(5) . . . . ?
C2 N1 C6 K1 75.0(4) . . . . ?
Fe1 N1 C6 K1 -103.3(3) . . . . ?
C7 C5 C6 N2 -3.2(8) . . . . ?
C4 C5 C6 N2 176.4(5) . . . . ?
C7 C5 C6 N1 177.1(5) . . . . ?
C4 C5 C6 N1 -3.4(8) . . . . ?
C7 C5 C6 K1 115.3(5) . . . . ?
C4 C5 C6 K1 -65.1(5) . . . . ?
C4 C5 C7 C8 -177.8(5) . . . . ?
C6 C5 C7 C8 1.7(8) . . . . ?
C5 C7 C8 C9 0.5(8) . . . . ?
C6 N2 C9 C8 -0.1(7) . . . . ?
C6 N2 C9 C10 -177.9(4) . . . . ?
C7 C8 C9 N2 -1.4(8) . . . . ?
C7 C8 C9 C10 176.3(5) . . . . ?
N2 C9 C10 P2 -76.5(5) . . . . ?
C8 C9 C10 P2 105.7(5) . . . . ?
C17 P2 C10 C9 72.3(4) . . . . ?
C20 P2 C10 C9 -178.5(4) . . . . ?
Fe2 P2 C10 C9 -51.2(4) . . . . ?
C1 P1 C11 C13 -74.3(5) . . . . ?
C14 P1 C11 C13 176.1(4) . . . . ?
Fe1 P1 C11 C13 40.8(5) . . . . ?
C1 P1 C11 C12 51.5(6) . . . . ?
C14 P1 C11 C12 -58.2(5) . . . . ?
Fe1 P1 C11 C12 166.5(4) . . . . ?
C1 P1 C14 C15 -179.8(4) . . . . ?
C11 P1 C14 C15 -66.0(5) . . . . ?
Fe1 P1 C14 C15 67.9(5) . . . . ?
C1 P1 C14 C16 58.5(5) . . . . ?
C11 P1 C14 C16 172.2(4) . . . . ?
Fe1 P1 C14 C16 -53.9(5) . . . . ?
C10 P2 C17 C19 -163.4(4) . . . . ?
C20 P2 C17 C19 92.2(4) . . . . ?
Fe2 P2 C17 C19 -41.8(4) . . . . ?
C10 P2 C17 C18 66.1(4) . . . . ?
C20 P2 C17 C18 -38.2(5) . . . . ?
Fe2 P2 C17 C18 -172.3(3) . . . . ?
C10 P2 C20 C21 -167.7(4) . . . . ?
C17 P2 C20 C21 -61.7(5) . . . . ?
Fe2 P2 C20 C21 70.0(5) . . . . ?
C10 P2 C20 C22 66.3(5) . . . . ?
C17 P2 C20 C22 172.3(4) . . . . ?
Fe2 P2 C20 C22 -56.0(5) . . . . ?
C25 Fe1 C23 K1 -149.2(2) . . . . ?
C24 Fe1 C23 K1 118.0(2) . . . . ?
N1 Fe1 C23 K1 25.43(19) . . . . ?
P1 Fe1 C23 K1 -57.7(2) . . . . ?
C33 O8 C30 C31 -7.1(8) . . . . ?
K1 O8 C30 C31 -137.2(6) . . . . ?
O8 C30 C31 C32 29.2(9) . . . . ?
C30 C31 C32 C33 -38.6(8) . . . . ?
C30 O8 C33 C32 -18.7(8) . . . . ?
K1 O8 C33 C32 122.5(5) . . . . ?
C30 O8 C33 K1 -141.1(5) . . . . ?
C31 C32 C33 O8 36.4(8) . . . . ?
C31 C32 C33 K1 89.1(7) . . . . ?
C37 O9 C34 C35 18.9(8) . . . . ?
K1 O9 C34 C35 -142.5(5) . . . . ?
O9 C34 C35 C36 -27.4(9) . . . . ?
C34 C35 C36 C37 25.3(10) . . . . ?
C34 O9 C37 C36 -3.3(8) . . . . ?
K1 O9 C37 C36 156.6(5) . . . . ?
C35 C36 C37 O9 -14.2(9) . . . . ?

_refine_diff_density_max         0.842
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.096


