# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_asb551
_database_code_depnum_ccdc_archive 'CCDC 2053478'
loop_
_audit_author_name
_audit_author_address
'Joseph W. Ziller'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2021-01-02 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H49 Fe N5 O3.50 P3'
_chemical_formula_weight         852.64

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

_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_H-M_alt        'P 3'
_space_group_name_Hall           'P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'

_cell_length_a                   17.2520(6)
_cell_length_b                   17.2520(6)
_cell_length_c                   8.2626(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2129.74(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      29.04

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             894
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.222
_exptl_absorpt_coefficient_mu    0.514
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7752
_exptl_absorpt_correction_T_max  0.8016
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
26581 Corrected reflections written to file asb551s.hkl 
Estimated minimum and maximum transmission:  0.7752  0.8016 
The ratio (0.9671) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.1500 
Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26581
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.363
_diffrn_reflns_theta_max         29.147
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7144
_reflns_number_gt                7061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_max     0.899
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+0.6678P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3370 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.002(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7144
_refine_ls_number_parameters     347
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0630
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 1.0000 1.0000 -0.09309(5) 0.00865(10) Uani 1 3 d S T P . .
P1 P 0.78564(3) 0.87877(3) -0.18622(6) 0.01003(10) Uani 1 1 d . . . . .
O1 O 0.81538(10) 0.88804(10) -0.35890(17) 0.0132(3) Uani 1 1 d . . . . .
N1 N 1.0000 1.0000 0.1727(4) 0.0113(5) Uani 1 3 d S T P . .
N2 N 0.86767(11) 0.92986(11) -0.0560(2) 0.0112(3) Uani 1 1 d . . . . .
N5 N 1.0000 1.0000 -0.3419(4) 0.0121(6) Uani 1 3 d S T P . .
H5 H 0.9481(18) 0.9665(19) -0.371(4) 0.016(7) Uiso 1 1 d . . . . .
C1 C 0.90906(14) 0.97795(14) 0.2240(2) 0.0132(4) Uani 1 1 d . . . . .
H1A H 0.9031 1.0320 0.2172 0.016 Uiso 1 1 calc R U . . .
H1B H 0.8989 0.9571 0.3377 0.016 Uiso 1 1 calc R U . . .
C2 C 0.84013(14) 0.90509(14) 0.1151(2) 0.0134(4) Uani 1 1 d . . . . .
H2A H 0.8362 0.8471 0.1402 0.016 Uiso 1 1 calc R U . . .
H2B H 0.7805 0.8988 0.1332 0.016 Uiso 1 1 calc R U . . .
C3 C 0.72423(14) 0.76211(13) -0.1260(2) 0.0131(4) Uani 1 1 d . . . . .
C4 C 0.64555(14) 0.72354(15) -0.0349(3) 0.0181(4) Uani 1 1 d . . . . .
H4 H 0.6188 0.7581 -0.0061 0.022 Uiso 1 1 calc R U . . .
C5 C 0.60602(15) 0.63418(15) 0.0143(3) 0.0218(5) Uani 1 1 d . . . . .
H5A H 0.5522 0.6083 0.0753 0.026 Uiso 1 1 calc R U . . .
C6 C 0.64462(16) 0.58300(14) -0.0252(3) 0.0204(4) Uani 1 1 d . . . . .
H6 H 0.6174 0.5222 0.0079 0.024 Uiso 1 1 calc R U . . .
C7 C 0.72422(16) 0.62184(15) -0.1145(3) 0.0189(4) Uani 1 1 d . . . . .
H7 H 0.7516 0.5875 -0.1409 0.023 Uiso 1 1 calc R U . . .
C8 C 0.76340(15) 0.71037(14) -0.1646(3) 0.0165(4) Uani 1 1 d . . . . .
H8 H 0.8173 0.7360 -0.2256 0.020 Uiso 1 1 calc R U . . .
C9 C 0.70823(14) 0.92001(14) -0.1625(2) 0.0134(4) Uani 1 1 d . . . . .
C10 C 0.73027(16) 0.99654(15) -0.0709(3) 0.0178(4) Uani 1 1 d . . . . .
H10 H 0.7863 1.0269 -0.0167 0.021 Uiso 1 1 calc R U . . .
C11 C 0.67057(18) 1.02848(17) -0.0589(3) 0.0236(5) Uani 1 1 d . . . . .
H11 H 0.6859 1.0806 0.0031 0.028 Uiso 1 1 calc R U . . .
C12 C 0.58835(17) 0.98387(18) -0.1379(3) 0.0254(5) Uani 1 1 d . . . . .
H12 H 0.5470 1.0047 -0.1273 0.030 Uiso 1 1 calc R U . . .
C13 C 0.56649(16) 0.90904(18) -0.2320(3) 0.0255(5) Uani 1 1 d . . . . .
H13 H 0.5109 0.8797 -0.2879 0.031 Uiso 1 1 calc R U . . .
C14 C 0.62621(16) 0.87706(16) -0.2445(3) 0.0197(4) Uani 1 1 d . . . . .
H14 H 0.6112 0.8258 -0.3089 0.024 Uiso 1 1 calc R U . . .
Fe2 Fe 0.6667 0.3333 0.42820(5) 0.00900(10) Uani 1 3 d S T P . .
P2 P 0.50756(3) 0.37616(3) 0.33352(6) 0.01081(10) Uani 1 1 d . . . . .
O2 O 0.54026(10) 0.38683(10) 0.16230(18) 0.0143(3) Uani 1 1 d . . . . .
N6 N 0.6667 0.3333 0.6997(4) 0.0121(6) Uani 1 3 d S T P . .
N7 N 0.57378(11) 0.36791(12) 0.4660(2) 0.0116(3) Uani 1 1 d . . . . .
N10 N 0.6667 0.3333 0.1784(4) 0.0124(6) Uani 1 3 d S T P . .
H10A H 0.633(2) 0.353(2) 0.146(4) 0.026(8) Uiso 1 1 d . . . . .
C15 C 0.61254(14) 0.37379(14) 0.7511(2) 0.0150(4) Uani 1 1 d . . . . .
H15A H 0.6504 0.4398 0.7541 0.018 Uiso 1 1 calc R U . . .
H15B H 0.5883 0.3527 0.8611 0.018 Uiso 1 1 calc R U . . .
C16 C 0.53620(14) 0.34697(15) 0.6320(2) 0.0148(4) Uani 1 1 d . . . . .
H16A H 0.4928 0.2822 0.6418 0.018 Uiso 1 1 calc R U . . .
H16B H 0.5045 0.3803 0.6556 0.018 Uiso 1 1 calc R U . . .
C17 C 0.40110(13) 0.27414(14) 0.3574(2) 0.0128(4) Uani 1 1 d . . . . .
C18 C 0.33146(14) 0.26532(15) 0.4569(3) 0.0165(4) Uani 1 1 d . . . . .
H18 H 0.3341 0.3170 0.5033 0.020 Uiso 1 1 calc R U . . .
C19 C 0.25803(14) 0.18071(16) 0.4882(3) 0.0200(4) Uani 1 1 d . . . . .
H19 H 0.2101 0.1750 0.5533 0.024 Uiso 1 1 calc R U . . .
C20 C 0.25528(14) 0.10503(15) 0.4240(3) 0.0178(4) Uani 1 1 d . . . . .
H20 H 0.2064 0.0474 0.4487 0.021 Uiso 1 1 calc R U . . .
C21 C 0.32356(15) 0.11299(15) 0.3239(3) 0.0187(4) Uani 1 1 d . . . . .
H21 H 0.3208 0.0611 0.2784 0.022 Uiso 1 1 calc R U . . .
C22 C 0.39608(14) 0.19724(15) 0.2904(3) 0.0168(4) Uani 1 1 d . . . . .
H22 H 0.4426 0.2026 0.2215 0.020 Uiso 1 1 calc R U . . .
C23 C 0.49365(15) 0.46997(14) 0.3912(2) 0.0154(4) Uani 1 1 d . . . . .
C24 C 0.55829(17) 0.53864(16) 0.4858(3) 0.0229(5) Uani 1 1 d . . . . .
H24 H 0.6065 0.5333 0.5289 0.027 Uiso 1 1 calc R U . . .
C25 C 0.5530(2) 0.61541(18) 0.5181(4) 0.0319(6) Uani 1 1 d . . . . .
H25 H 0.5971 0.6618 0.5835 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4832(2) 0.62367(18) 0.4548(4) 0.0333(6) Uani 1 1 d . . . . .
H26 H 0.4798 0.6759 0.4764 0.040 Uiso 1 1 calc R U . . .
C27 C 0.41831(19) 0.55602(18) 0.3597(3) 0.0284(5) Uani 1 1 d . . . . .
H27 H 0.3704 0.5619 0.3169 0.034 Uiso 1 1 calc R U . . .
C28 C 0.42357(16) 0.47908(16) 0.3270(3) 0.0212(4) Uani 1 1 d . . . . .
H28 H 0.3795 0.4330 0.2612 0.025 Uiso 1 1 calc R U . . .
O3 O 0.3333 0.6667 0.1144(5) 0.0403(9) Uiso 1 3 d S . P . .
C29 C 0.4168(7) 0.7146(7) 0.0319(12) 0.059(2) Uiso 0.4444 1 d . . P . .
C30 C 0.3679(6) 0.6769(9) -0.1714(12) 0.064(3) Uiso 0.4444 1 d . . P . .
C31 C 0.2584(8) 0.5924(8) -0.1190(14) 0.071(3) Uiso 0.4444 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 2.0020(17) 3_675 ?
Fe1 N2 2.0020(17) 2_765 ?
Fe1 N2 2.0020(17) . ?
Fe1 N5 2.056(3) . ?
Fe1 N1 2.196(3) . ?
P1 O1 1.4974(15) . ?
P1 N2 1.6403(17) . ?
P1 C9 1.811(2) . ?
P1 C3 1.813(2) . ?
N1 C1 1.479(2) 2_765 ?
N1 C1 1.479(2) . ?
N1 C1 1.479(2) 3_675 ?
N2 C2 1.484(2) . ?
C1 C2 1.520(3) . ?
C3 C4 1.396(3) . ?
C3 C8 1.400(3) . ?
C4 C5 1.398(3) . ?
C5 C6 1.385(3) . ?
C6 C7 1.399(3) . ?
C7 C8 1.389(3) . ?
C9 C10 1.399(3) . ?
C9 C14 1.401(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.392(4) . ?
C12 C13 1.388(4) . ?
C13 C14 1.395(3) . ?
Fe2 N7 1.9942(17) 2_655 ?
Fe2 N7 1.9942(17) . ?
Fe2 N7 1.9942(17) 3_665 ?
Fe2 N10 2.064(3) . ?
Fe2 N6 2.244(3) . ?
P2 O2 1.4999(15) . ?
P2 N7 1.6388(17) . ?
P2 C17 1.810(2) . ?
P2 C23 1.814(2) . ?
N6 C15 1.480(2) 2_655 ?
N6 C15 1.480(2) 3_665 ?
N6 C15 1.480(2) . ?
N7 C16 1.483(2) . ?
C15 C16 1.519(3) . ?
C17 C22 1.400(3) . ?
C17 C18 1.400(3) . ?
C18 C19 1.398(3) . ?
C19 C20 1.388(3) . ?
C20 C21 1.389(3) . ?
C21 C22 1.391(3) . ?
C23 C24 1.392(3) . ?
C23 C28 1.399(3) . ?
C24 C25 1.398(3) . ?
C25 C26 1.383(4) . ?
C26 C27 1.388(4) . ?
C27 C28 1.401(3) . ?
O3 C29 1.425(10) . ?
O3 C29 1.425(10) 2_665 ?
O3 C29 1.425(10) 3_565 ?
C29 C31 1.466(15) 2_665 ?
C29 C30 1.846(14) . ?
C30 C31 0.906(14) 2_665 ?
C30 C30 0.918(15) 3_565 ?
C30 C30 0.918(15) 2_665 ?
C30 C31 1.558(19) 3_565 ?
C30 C31 1.768(16) . ?
C31 C30 0.906(14) 3_565 ?
C31 C29 1.466(15) 3_565 ?
C31 C30 1.559(19) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 117.70(3) 3_675 2_765 ?
N2 Fe1 N2 117.70(3) 3_675 . ?
N2 Fe1 N2 117.70(3) 2_765 . ?
N2 Fe1 N5 98.81(5) 3_675 . ?
N2 Fe1 N5 98.81(5) 2_765 . ?
N2 Fe1 N5 98.81(5) . . ?
N2 Fe1 N1 81.19(5) 3_675 . ?
N2 Fe1 N1 81.19(5) 2_765 . ?
N2 Fe1 N1 81.19(5) . . ?
N5 Fe1 N1 180.0 . . ?
O1 P1 N2 114.23(9) . . ?
O1 P1 C9 109.99(9) . . ?
N2 P1 C9 108.99(9) . . ?
O1 P1 C3 111.03(9) . . ?
N2 P1 C3 106.55(9) . . ?
C9 P1 C3 105.66(10) . . ?
C1 N1 C1 112.15(12) 2_765 . ?
C1 N1 C1 112.15(12) 2_765 3_675 ?
C1 N1 C1 112.15(12) . 3_675 ?
C1 N1 Fe1 106.64(13) 2_765 . ?
C1 N1 Fe1 106.64(13) . . ?
C1 N1 Fe1 106.64(13) 3_675 . ?
C2 N2 P1 113.83(13) . . ?
C2 N2 Fe1 115.10(12) . . ?
P1 N2 Fe1 129.86(10) . . ?
N1 C1 C2 109.50(16) . . ?
N2 C2 C1 108.68(16) . . ?
C4 C3 C8 118.91(19) . . ?
C4 C3 P1 124.49(16) . . ?
C8 C3 P1 116.42(15) . . ?
C3 C4 C5 120.3(2) . . ?
C6 C5 C4 120.6(2) . . ?
C5 C6 C7 119.2(2) . . ?
C8 C7 C6 120.4(2) . . ?
C7 C8 C3 120.6(2) . . ?
C10 C9 C14 119.1(2) . . ?
C10 C9 P1 121.57(16) . . ?
C14 C9 P1 119.22(17) . . ?
C11 C10 C9 120.4(2) . . ?
C12 C11 C10 119.9(2) . . ?
C13 C12 C11 120.3(2) . . ?
C12 C13 C14 119.9(2) . . ?
C13 C14 C9 120.4(2) . . ?
N7 Fe2 N7 117.60(3) 2_655 . ?
N7 Fe2 N7 117.60(3) 2_655 3_665 ?
N7 Fe2 N7 117.60(3) . 3_665 ?
N7 Fe2 N10 99.00(5) 2_655 . ?
N7 Fe2 N10 99.00(5) . . ?
N7 Fe2 N10 99.00(5) 3_665 . ?
N7 Fe2 N6 81.00(5) 2_655 . ?
N7 Fe2 N6 81.00(5) . . ?
N7 Fe2 N6 81.00(5) 3_665 . ?
N10 Fe2 N6 180.0 . . ?
O2 P2 N7 113.88(9) . . ?
O2 P2 C17 111.02(9) . . ?
N7 P2 C17 104.79(9) . . ?
O2 P2 C23 110.34(9) . . ?
N7 P2 C23 108.11(10) . . ?
C17 P2 C23 108.44(10) . . ?
C15 N6 C15 112.13(12) 2_655 3_665 ?
C15 N6 C15 112.13(12) 2_655 . ?
C15 N6 C15 112.13(12) 3_665 . ?
C15 N6 Fe2 106.66(14) 2_655 . ?
C15 N6 Fe2 106.66(14) 3_665 . ?
C15 N6 Fe2 106.66(14) . . ?
C16 N7 P2 113.58(13) . . ?
C16 N7 Fe2 113.00(13) . . ?
P2 N7 Fe2 128.38(10) . . ?
N6 C15 C16 109.02(17) . . ?
N7 C16 C15 108.55(16) . . ?
C22 C17 C18 119.09(19) . . ?
C22 C17 P2 115.49(15) . . ?
C18 C17 P2 124.62(16) . . ?
C19 C18 C17 120.2(2) . . ?
C20 C19 C18 119.9(2) . . ?
C19 C20 C21 120.4(2) . . ?
C20 C21 C22 119.8(2) . . ?
C21 C22 C17 120.6(2) . . ?
C24 C23 C28 119.1(2) . . ?
C24 C23 P2 119.99(17) . . ?
C28 C23 P2 120.52(17) . . ?
C23 C24 C25 120.6(2) . . ?
C26 C25 C24 119.9(3) . . ?
C25 C26 C27 120.4(2) . . ?
C26 C27 C28 119.9(2) . . ?
C23 C28 C27 120.1(2) . . ?
C29 O3 C29 99.0(6) . 2_665 ?
C29 O3 C29 99.0(6) . 3_565 ?
C29 O3 C29 99.0(6) 2_665 3_565 ?
O3 C29 C31 106.7(8) . 2_665 ?
O3 C29 C30 94.6(6) . . ?
C31 C29 C30 29.0(6) 2_665 . ?
C31 C30 C30 117(2) 2_665 3_565 ?
C31 C30 C30 151.4(11) 2_665 2_665 ?
C30 C30 C30 60.000(5) 3_565 2_665 ?
C31 C30 C31 127.5(15) 2_665 3_565 ?
C30 C30 C31 87.1(13) 3_565 3_565 ?
C30 C30 C31 31.1(12) 2_665 3_565 ?
C31 C30 C31 108.6(12) 2_665 . ?
C30 C30 C31 14.2(5) 3_565 . ?
C30 C30 C31 61.7(12) 2_665 . ?
C31 C30 C31 83.9(6) 3_565 . ?
C31 C30 C29 51.6(10) 2_665 . ?
C30 C30 C29 114.5(5) 3_565 . ?
C30 C30 C29 101.7(9) 2_665 . ?
C31 C30 C29 76.4(8) 3_565 . ?
C31 C30 C29 100.3(7) . . ?
C30 C31 C29 99.5(13) 3_565 3_565 ?
C30 C31 C30 31.5(12) 3_565 2_665 ?
C29 C31 C30 103.6(10) 3_565 2_665 ?
C30 C31 C30 14.4(6) 3_565 . ?
C29 C31 C30 86.3(8) 3_565 . ?
C30 C31 C30 31.2(5) 2_665 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 O1 0.82(3) 2.00(3) 2.7827(15) 160(3) .
N10 H10A O2 0.86(3) 1.95(3) 2.7638(15) 157(3) .

_refine_diff_density_max         0.752
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.050


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, pentane'
####################################################################### 
# 
# 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_asb542_sq
_database_code_depnum_ccdc_archive 'CCDC 2053480'
loop_
_audit_author_name
_audit_author_address
'Joseph W. Ziller'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2021-01-02 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H108 Fe2 K2 N8 O9 P6'
_chemical_formula_weight         1893.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   14.8465(13)
_cell_length_b                   14.8465(13)
_cell_length_c                   85.868(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16391(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    6757
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      22.93

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             5952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.543
_exptl_crystal_size_mid          0.385
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.482
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
 Reflections not merged 
   47374 Corrected reflections written to file asb542s.hkl 
 Estimated minimum and maximum transmission:  0.6822  0.7455 
 The ratio(0.9151) of these values is more reliable than their absolute values! 
 Additional spherical absorption correction applied with mu*r =  0.2000 
 Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44415
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -109
_diffrn_reflns_limit_l_max       109
_diffrn_reflns_theta_min         1.423
_diffrn_reflns_theta_max         27.116
_diffrn_reflns_theta_full        25.500
_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             4029
_reflns_number_gt                2771
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
A yellow crystal of approximate dimensions 0.543 x 0.385 x 0.250 mm was 
mounted on a glass fiber and transferred to a Bruker SMART APEX II 
diffractometer.  The APEX2 program package was used to determine the 
unit-cell parameters and for data collection (5 sec/frame scan time for 
a sphere of diffraction data).  The raw frame data was processed using 
SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program package.  Thee 
systematic absences were consistent with the hexagonal space groups 
R3c and R-3c.  The centrosymmetric space group R-3c was assigned 
and later determined to be correct.

The structure was solved by direct methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering factors 
for neutral atoms were used throughout the analysis. Hydrogen atoms were 
included using a riding model.

Least-squares analysis yielded wR2 = 0.1256 and Goof = 1.029 for 185 
variables refined against 4029 data (0.78 Å), R1 = 0.0504 for those 
2771 data with I > 2.0sigma(I).  

There were several high residuals present in the final difference-Fourier 
map.  It was not possible to determine the nature of the residuals 
although it was probable that diethyl ether solvent was present.  
The SQUEEZE routine in the PLATON program package was used to account 
for the electrons in the solvent accessible voids.   
;
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+58.1010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4029
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1256
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT201_asb542_sq           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: Disordered atoms were included as isotropic atoms using 
multiple components with partial site-occupancy factors.
;
# end Validation Reply Form

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 0.3333 0.6667 0.47863(2) 0.02525(16) Uani 1 3 d S T P A .
K1 K 0.3333 0.6667 0.43799(2) 0.0344(2) Uani 1 3 d S T P . .
P1 P 0.12024(6) 0.48248(6) 0.46668(2) 0.0366(2) Uani 1 1 d . . . . .
O1 O 0.18149(16) 0.50186(16) 0.45214(2) 0.0442(5) Uani 1 1 d . . . . .
O2 O 0.1951(2) 0.6667 0.4167 0.0516(8) Uani 1 2 d S T P . .
N1 N 0.3333 0.6667 0.50341(4) 0.0311(8) Uani 1 3 d S T P . .
N2 N 0.1915(2) 0.5436(2) 0.48121(3) 0.0506(7) Uani 1 1 d . . . . .
C1 C 0.2491(3) 0.5629(3) 0.50848(5) 0.0383(9) Uiso 0.72 1 d . . P A 1
H1A H 0.2283 0.5666 0.5193 0.046 Uiso 0.72 1 calc R U P A 1
H1B H 0.2735 0.5119 0.5081 0.046 Uiso 0.72 1 calc R U P A 1
C1B C 0.2254(7) 0.6332(7) 0.50711(11) 0.030(2) Uiso 0.28 1 d . . P A 2
H1BA H 0.2088 0.6877 0.5042 0.036 Uiso 0.28 1 calc R U P A 2
H1BB H 0.2127 0.6194 0.5184 0.036 Uiso 0.28 1 calc R U P A 2
C2 C 0.1551(2) 0.5288(3) 0.49732(3) 0.0489(9) Uani 1 1 d . . . . .
H2AA H 0.1032 0.4547 0.4991 0.059 Uiso 0.72 1 calc R U P A 1
H2AB H 0.1214 0.5707 0.4994 0.059 Uiso 0.72 1 calc R U P A 1
H2BC H 0.1595 0.4702 0.5020 0.059 Uiso 0.28 1 calc R U P A 2
H2BD H 0.0815 0.5116 0.4976 0.059 Uiso 0.28 1 calc R U P A 2
C3 C 0.0197(2) 0.5161(2) 0.46372(3) 0.0396(7) Uani 1 1 d . . . . .
C4 C 0.0358(3) 0.6104(3) 0.46938(4) 0.0560(9) Uani 1 1 d . . . . .
H4 H 0.0960 0.6526 0.4754 0.067 Uiso 1 1 calc R U . . .
C5 C -0.0326(4) 0.6440(4) 0.46645(5) 0.0770(13) Uani 1 1 d . . . . .
H5 H -0.0201 0.7090 0.4704 0.092 Uiso 1 1 calc R U . . .
C6 C -0.1197(4) 0.5832(4) 0.45772(6) 0.0848(16) Uani 1 1 d . . . . .
H6 H -0.1677 0.6064 0.4557 0.102 Uiso 1 1 calc R U . . .
C7 C -0.1388(3) 0.4871(4) 0.45168(4) 0.0679(12) Uani 1 1 d . . . . .
H7 H -0.1990 0.4453 0.4456 0.081 Uiso 1 1 calc R U . . .
C8 C -0.0679(2) 0.4547(3) 0.45483(3) 0.0475(8) Uani 1 1 d . . . . .
H8 H -0.0794 0.3900 0.4509 0.057 Uiso 1 1 calc R U . . .
C9 C 0.0515(2) 0.3459(2) 0.47152(3) 0.0379(7) Uani 1 1 d . . . . .
C10 C -0.0268(2) 0.3039(2) 0.48265(4) 0.0455(8) Uani 1 1 d . . . . .
H10 H -0.0518 0.3463 0.4869 0.055 Uiso 1 1 calc R U . . .
C11 C -0.0695(3) 0.2023(3) 0.48773(4) 0.0525(9) Uani 1 1 d . . . . .
H11 H -0.1221 0.1760 0.4955 0.063 Uiso 1 1 calc R U . . .
C12 C -0.0357(3) 0.1403(3) 0.48154(5) 0.0637(10) Uani 1 1 d . . . . .
H12 H -0.0640 0.0707 0.4851 0.076 Uiso 1 1 calc R U . . .
C13 C 0.0389(4) 0.1777(3) 0.47022(5) 0.0715(12) Uani 1 1 d . . . . .
H13 H 0.0607 0.1332 0.4657 0.086 Uiso 1 1 calc R U . . .
C14 C 0.0835(3) 0.2806(3) 0.46523(4) 0.0549(9) Uani 1 1 d . . . . .
H14 H 0.1361 0.3061 0.4575 0.066 Uiso 1 1 calc R U . . .
C15 C 0.1847(3) 0.7571(3) 0.41764(4) 0.0613(10) Uani 1 1 d . . . . .
H15A H 0.2067 0.7968 0.4078 0.074 Uiso 1 1 calc R U . . .
H15B H 0.2280 0.8029 0.4262 0.074 Uiso 1 1 calc R U . . .
C16 C 0.0713(3) 0.7183(4) 0.42071(5) 0.0882(15) Uani 1 1 d . . . . .
H16A H 0.0560 0.7104 0.4320 0.106 Uiso 1 1 calc R U . . .
H16B H 0.0492 0.7656 0.4162 0.106 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 N2 1.994(2) . ?
Fe1 N2 1.994(2) 3_565 ?
Fe1 N2 1.994(2) 2_665 ?
Fe1 N1 2.127(4) . ?
Fe1 K1 3.4895(12) . ?
K1 O1 2.651(2) . ?
K1 O1 2.651(2) 2_665 ?
K1 O1 2.651(2) 3_565 ?
K1 O2 2.750(2) . ?
K1 O2 2.750(2) 3_565 ?
K1 O2 2.750(2) 2_665 ?
K1 K1 3.6625(19) 10_455 ?
K1 P1 3.8602(10) 3_565 ?
K1 P1 3.8602(10) 2_665 ?
K1 P1 3.8603(10) . ?
P1 O1 1.485(2) . ?
P1 N2 1.594(3) . ?
P1 C9 1.805(3) . ?
P1 C3 1.813(3) . ?
O2 C15 1.429(4) 11_565 ?
O2 C15 1.429(4) . ?
O2 K1 2.750(2) 10_455 ?
N1 C1B 1.455(9) 2_665 ?
N1 C1B 1.455(9) . ?
N1 C1B 1.455(9) 3_565 ?
N1 C1 1.483(4) . ?
N1 C1 1.483(4) 3_565 ?
N1 C1 1.483(4) 2_665 ?
N2 C2 1.461(4) . ?
C1 C2 1.554(5) . ?
C1B C2 1.607(9) . ?
C3 C8 1.385(4) . ?
C3 C4 1.386(4) . ?
C4 C5 1.359(6) . ?
C5 C6 1.372(7) . ?
C6 C7 1.408(6) . ?
C7 C8 1.386(5) . ?
C9 C14 1.384(4) . ?
C9 C10 1.389(4) . ?
C10 C11 1.382(4) . ?
C11 C12 1.357(5) . ?
C12 C13 1.366(6) . ?
C13 C14 1.396(5) . ?
C15 C16 1.505(5) . ?
C16 C16 1.498(9) 11_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 118.78(3) . 3_565 ?
N2 Fe1 N2 118.78(3) . 2_665 ?
N2 Fe1 N2 118.78(3) 3_565 2_665 ?
N2 Fe1 N1 83.62(7) . . ?
N2 Fe1 N1 83.62(7) 3_565 . ?
N2 Fe1 N1 83.62(7) 2_665 . ?
N2 Fe1 K1 96.38(7) . . ?
N2 Fe1 K1 96.38(7) 3_565 . ?
N2 Fe1 K1 96.38(7) 2_665 . ?
N1 Fe1 K1 180.0 . . ?
O1 K1 O1 100.67(6) . 2_665 ?
O1 K1 O1 100.67(6) . 3_565 ?
O1 K1 O1 100.66(6) 2_665 3_565 ?
O1 K1 O2 90.86(5) . . ?
O1 K1 O2 165.15(7) 2_665 . ?
O1 K1 O2 86.20(5) 3_565 . ?
O1 K1 O2 165.14(7) . 3_565 ?
O1 K1 O2 86.20(5) 2_665 3_565 ?
O1 K1 O2 90.86(5) 3_565 3_565 ?
O2 K1 O2 80.49(7) . 3_565 ?
O1 K1 O2 86.20(5) . 2_665 ?
O1 K1 O2 90.86(5) 2_665 2_665 ?
O1 K1 O2 165.14(7) 3_565 2_665 ?
O2 K1 O2 80.49(7) . 2_665 ?
O2 K1 O2 80.49(7) 3_565 2_665 ?
O1 K1 Fe1 62.73(5) . . ?
O1 K1 Fe1 62.73(5) 2_665 . ?
O1 K1 Fe1 62.73(5) 3_565 . ?
O2 K1 Fe1 131.75(5) . . ?
O2 K1 Fe1 131.75(5) 3_565 . ?
O2 K1 Fe1 131.75(5) 2_665 . ?
O1 K1 K1 117.27(5) . 10_455 ?
O1 K1 K1 117.27(5) 2_665 10_455 ?
O1 K1 K1 117.27(5) 3_565 10_455 ?
O2 K1 K1 48.25(5) . 10_455 ?
O2 K1 K1 48.25(5) 3_565 10_455 ?
O2 K1 K1 48.25(5) 2_665 10_455 ?
Fe1 K1 K1 180.0 . 10_455 ?
O1 K1 P1 99.14(5) . 3_565 ?
O1 K1 P1 85.86(5) 2_665 3_565 ?
O1 K1 P1 15.50(4) 3_565 3_565 ?
O2 K1 P1 101.66(3) . 3_565 ?
O2 K1 P1 94.46(4) 3_565 3_565 ?
O2 K1 P1 174.16(2) 2_665 3_565 ?
Fe1 K1 P1 50.357(16) . 3_565 ?
K1 K1 P1 129.641(16) 10_455 3_565 ?
O1 K1 P1 85.86(5) . 2_665 ?
O1 K1 P1 15.49(5) 2_665 2_665 ?
O1 K1 P1 99.14(5) 3_565 2_665 ?
O2 K1 P1 174.16(2) . 2_665 ?
O2 K1 P1 101.66(3) 3_565 2_665 ?
O2 K1 P1 94.46(4) 2_665 2_665 ?
Fe1 K1 P1 50.357(16) . 2_665 ?
K1 K1 P1 129.645(16) 10_455 2_665 ?
P1 K1 P1 83.65(2) 3_565 2_665 ?
O1 K1 P1 15.50(4) . . ?
O1 K1 P1 99.14(5) 2_665 . ?
O1 K1 P1 85.86(5) 3_565 . ?
O2 K1 P1 94.46(4) . . ?
O2 K1 P1 174.16(2) 3_565 . ?
O2 K1 P1 101.66(3) 2_665 . ?
Fe1 K1 P1 50.355(16) . . ?
K1 K1 P1 129.645(16) 10_455 . ?
P1 K1 P1 83.65(2) 3_565 . ?
P1 K1 P1 83.65(2) 2_665 . ?
O1 P1 N2 112.35(13) . . ?
O1 P1 C9 111.02(13) . . ?
N2 P1 C9 107.55(14) . . ?
O1 P1 C3 109.72(13) . . ?
N2 P1 C3 110.86(15) . . ?
C9 P1 C3 105.08(14) . . ?
O1 P1 K1 28.49(9) . . ?
N2 P1 K1 91.19(9) . . ?
C9 P1 K1 138.22(10) . . ?
C3 P1 K1 102.22(9) . . ?
P1 O1 K1 136.02(12) . . ?
C15 O2 C15 109.4(4) 11_565 . ?
C15 O2 K1 113.11(16) 11_565 10_455 ?
C15 O2 K1 118.06(16) . 10_455 ?
C15 O2 K1 118.04(16) 11_565 . ?
C15 O2 K1 113.09(16) . . ?
K1 O2 K1 83.50(9) 10_455 . ?
C1B N1 C1B 115.4(3) 2_665 . ?
C1B N1 C1B 115.4(3) 2_665 3_565 ?
C1B N1 C1B 115.4(3) . 3_565 ?
C1 N1 C1 111.74(19) . 3_565 ?
C1 N1 C1 111.73(19) . 2_665 ?
C1 N1 C1 111.73(19) 3_565 2_665 ?
C1B N1 Fe1 102.6(4) 2_665 . ?
C1B N1 Fe1 102.6(4) . . ?
C1B N1 Fe1 102.6(4) 3_565 . ?
C1 N1 Fe1 107.1(2) . . ?
C1 N1 Fe1 107.1(2) 3_565 . ?
C1 N1 Fe1 107.1(2) 2_665 . ?
C2 N2 P1 124.5(2) . . ?
C2 N2 Fe1 112.62(19) . . ?
P1 N2 Fe1 122.08(14) . . ?
N1 C1 C2 108.1(3) . . ?
N1 C1B C2 106.7(6) . . ?
N2 C2 C1 109.3(3) . . ?
N2 C2 C1B 109.7(4) . . ?
C8 C3 C4 119.3(3) . . ?
C8 C3 P1 121.8(2) . . ?
C4 C3 P1 118.6(3) . . ?
C5 C4 C3 121.5(4) . . ?
C4 C5 C6 119.5(4) . . ?
C5 C6 C7 120.9(4) . . ?
C8 C7 C6 118.5(4) . . ?
C3 C8 C7 120.4(4) . . ?
C14 C9 C10 117.2(3) . . ?
C14 C9 P1 119.8(3) . . ?
C10 C9 P1 122.7(2) . . ?
C11 C10 C9 122.1(3) . . ?
C12 C11 C10 119.6(3) . . ?
C11 C12 C13 120.2(4) . . ?
C12 C13 C14 120.5(4) . . ?
C9 C14 C13 120.4(3) . . ?
O2 C15 C16 106.0(3) . . ?
C16 C16 C15 102.3(3) 11_565 . ?

_refine_diff_density_max         0.421
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.059



_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran, diethyl ether'
####################################################################### 
# 
# 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_asb362
_database_code_depnum_ccdc_archive 'CCDC 2053482'
loop_
_audit_author_name
_audit_author_address
'Joseph W. Ziller'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2021-01-02 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H84 B F4 Fe2 K N8 O6 P6'
_chemical_formula_weight         1725.02

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.409(2)
_cell_length_b                   16.274(2)
_cell_length_c                   18.382(3)
_cell_angle_alpha                93.3944(19)
_cell_angle_beta                 90.1241(18)
_cell_angle_gamma                95.9266(17)
_cell_volume                     4279.9(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      26.35

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             1788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.398
_exptl_crystal_size_min          0.269
_exptl_absorpt_coefficient_mu    0.564
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7242
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      88(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44839
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.421
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17424
_reflns_number_gt                12798
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A red crystal of approximate dimensions 0.269 x 0.398 x 0.413 mm was mounted on a glass fiber 
and transferred to a Bruker SMART APEX II diffractometer.  The APEX2 program package was used 
to determine the unit-cell parameters and for data collection (15 sec/frame scan time for a 
sphere of diffraction data).  The raw frame data was processed using SAINT and SADABS to yield 
the reflection data file.  Subsequent calculations were carried out using the SHELXTL program package.  
There were no systematic absences nor any diffraction symmetry other than the Friedel condition.  
The centrosymmetric triclinic space group P  was assigned and later determined to be correct.

The structure was solved by direct methods and refined on F2 by full-matrix least-squares techniques.  
The analytical scattering factors for neutral atoms were used throughout the analysis.  
Hydrogen atoms were included using a riding model.

Least-squares analysis yielded wR2 = 0.3166 and Goof = 1.018 for 964 variables refined against 17424 
data (0.80Å), R1 = 0.1076 for those 12798 data with I > 2.0sigma(I).

Several atoms were disordered and included using multiple components with partial site-occupancy-factors. 
There were several high residuals present in the final difference-Fourier map.  It was not possible to 
determine the nature of the residuals although it was probable that acetonitrile solvent was present.  
The SQUEEZE routine in the PLATON program package was used to account for the electrons in the 
solvent accessible voids.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1641P)²+34.7306P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17424
_refine_ls_number_parameters     964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.1076
_refine_ls_wR_factor_ref         0.3166
_refine_ls_wR_factor_gt          0.2882
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT097_asb362              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.44 eA-3  
RESPONSE: ...Possible undetermined solvent resulted in high residuals.
;
_vrf_PLAT201_asb362              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          6 Report
RESPONSE: ...Disordered atoms were refined isotropically.
;
_vrf_PLAT220_asb362              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: ...Poor quality data resulted in the high ratio.
;
_vrf_PLAT241_asb362              
;
PROBLEM: High   ?MainMol? Ueq as Compared to Neighbors of        C23 Check 
RESPONSE: ...Poor quality data resulted in the high Ueq value.
;
_vrf_PLAT411_asb362              
;
PROBLEM: Short Inter H...H Contact  H3B      ..H3B      .       1.97 Ang.  
RESPONSE: ...Hydrogen atoms were refined as "riding" with 
fixed d(C-H) resulting in the Short contact.
;
# end Validation Reply Form 

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 0.71137(5) 0.90022(5) 0.62146(4) 0.0180(2) Uani 1 1 d . . . . .
Fe2 Fe 0.77634(7) 0.59937(6) 0.90209(9) 0.0188(3) Uani 0.8 1 d . . P A 1
Fe3 Fe 0.7853(4) 0.5968(3) 0.8708(3) 0.0181(13) Uiso 0.2 1 d . . P A 2
K1 K 0.75205(8) 0.74189(7) 0.74965(6) 0.0211(3) Uani 1 1 d . . . . .
P1 P 0.90352(10) 0.84434(10) 0.60009(8) 0.0219(3) Uani 1 1 d . . . . .
P2 P 0.57922(10) 0.77135(10) 0.58368(9) 0.0234(3) Uani 1 1 d . . . . .
P3 P 0.70161(11) 0.97612(9) 0.75834(8) 0.0230(3) Uani 1 1 d . . . . .
P4 P 0.80553(13) 0.51102(11) 0.75275(11) 0.0347(4) Uani 1 1 d . . . . .
P5 P 0.91367(10) 0.73089(9) 0.92625(9) 0.0244(3) Uani 1 1 d . . . . .
P6 P 0.59846(10) 0.63996(9) 0.90826(9) 0.0219(3) Uani 1 1 d . . . . .
N1 N 0.7006(3) 1.0045(3) 0.5408(3) 0.0232(10) Uani 1 1 d . . . . .
N2 N 0.8405(4) 0.9183(4) 0.5859(3) 0.0312(12) Uani 1 1 d . . . . .
N3 N 0.6270(4) 0.8479(3) 0.5415(3) 0.0281(11) Uani 1 1 d . . . . .
N4 N 0.6574(4) 0.9910(3) 0.6804(3) 0.0264(11) Uani 1 1 d . . . . .
N5 N 0.7961(4) 0.5027(4) 0.9856(4) 0.0464(18) Uani 1 1 d . . . . .
N6 N 0.8248(5) 0.5081(4) 0.8404(4) 0.0518(18) Uani 1 1 d . . . . .
N7 N 0.8627(4) 0.6586(3) 0.9728(3) 0.0337(13) Uani 1 1 d . . . . .
N8 N 0.6457(4) 0.5600(3) 0.9309(4) 0.0371(14) Uani 1 1 d . . . . .
O1 O 0.8471(4) 0.7717(4) 0.6295(3) 0.0503(15) Uani 1 1 d . . . . .
O2 O 0.6302(3) 0.7844(3) 0.6552(2) 0.0270(9) Uani 1 1 d . . . . .
O3 O 0.7526(3) 0.9007(3) 0.7437(2) 0.0258(9) Uani 1 1 d . . . . .
O4 O 0.7583(4) 0.5858(3) 0.7410(3) 0.0531(15) Uani 1 1 d . . . . .
O5 O 0.8709(3) 0.7123(3) 0.8522(3) 0.0310(10) Uani 1 1 d . . . . .
O6 O 0.6794(3) 0.6894(3) 0.8739(3) 0.0327(10) Uani 1 1 d . . . . .
C1 C 0.7865(5) 1.0057(5) 0.4962(4) 0.0358(16) Uani 1 1 d . . . . .
H1A H 0.7994 1.0601 0.4748 0.043 Uiso 1 1 calc R U . . .
H1B H 0.7779 0.9625 0.4559 0.043 Uiso 1 1 calc R U . . .
C2 C 0.8679(4) 0.9900(4) 0.5439(4) 0.0292(14) Uani 1 1 d . . . . .
H2A H 0.9223 0.9795 0.5132 0.035 Uiso 1 1 calc R U . . .
H2B H 0.8857 1.0391 0.5772 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6145(5) 0.9826(5) 0.4971(4) 0.0381(16) Uani 1 1 d . . . . .
H3A H 0.6183 1.0129 0.4519 0.046 Uiso 1 1 calc R U . . .
H3B H 0.5601 0.9990 0.5252 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6018(5) 0.8895(4) 0.4780(4) 0.0329(15) Uani 1 1 d . . . . .
H4A H 0.5361 0.8717 0.4639 0.039 Uiso 1 1 calc R U . . .
H4B H 0.6422 0.8756 0.4365 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6972(5) 1.0831(4) 0.5838(4) 0.0393(17) Uani 1 1 d . . . . .
H5A H 0.6713 1.1239 0.5537 0.047 Uiso 1 1 calc R U . . .
H5B H 0.7611 1.1057 0.5995 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6357(5) 1.0687(4) 0.6511(4) 0.0291(14) Uani 1 1 d . . . . .
H6A H 0.6489 1.1151 0.6882 0.035 Uiso 1 1 calc R U . . .
H6B H 0.5689 1.0649 0.6372 0.035 Uiso 1 1 calc R U . . .
C7 C 0.9584(4) 0.8167(4) 0.5146(3) 0.0256(12) Uani 1 1 d . . . . .
C8 C 1.0466(4) 0.7916(4) 0.5118(4) 0.0307(14) Uani 1 1 d . . . . .
H8A H 1.0816 0.7917 0.5557 0.037 Uiso 1 1 calc R U . . .
C9 C 1.0860(5) 0.7662(4) 0.4465(4) 0.0353(16) Uani 1 1 d . . . . .
H9A H 1.1455 0.7460 0.4465 0.042 Uiso 1 1 calc R U . . .
C10 C 1.0398(6) 0.7701(6) 0.3830(5) 0.054(2) Uani 1 1 d . . . . .
H10A H 1.0674 0.7541 0.3382 0.065 Uiso 1 1 calc R U . . .
C11 C 0.9512(7) 0.7978(6) 0.3836(4) 0.055(2) Uani 1 1 d . . . . .
H11A H 0.9188 0.8018 0.3391 0.066 Uiso 1 1 calc R U . . .
C12 C 0.9106(6) 0.8196(5) 0.4492(4) 0.0405(17) Uani 1 1 d . . . . .
H12A H 0.8496 0.8367 0.4495 0.049 Uiso 1 1 calc R U . . .
C13 C 0.9991(4) 0.8798(4) 0.6620(3) 0.0211(12) Uani 1 1 d . . . . .
C14 C 1.0185(5) 0.8336(5) 0.7197(4) 0.0376(16) Uani 1 1 d . . . . .
H14A H 0.9825 0.7824 0.7264 0.045 Uiso 1 1 calc R U . . .
C15 C 1.0917(5) 0.8625(6) 0.7685(4) 0.048(2) Uani 1 1 d . . . . .
H15A H 1.1055 0.8301 0.8077 0.058 Uiso 1 1 calc R U . . .
C16 C 1.1433(5) 0.9370(5) 0.7600(4) 0.0383(17) Uani 1 1 d . . . . .
H16A H 1.1921 0.9565 0.7934 0.046 Uiso 1 1 calc R U . . .
C17 C 1.1241(5) 0.9830(5) 0.7031(4) 0.0367(16) Uani 1 1 d . . . . .
H17A H 1.1599 1.0344 0.6966 0.044 Uiso 1 1 calc R U . . .
C18 C 1.0520(4) 0.9545(4) 0.6545(4) 0.0318(14) Uani 1 1 d . . . . .
H18A H 1.0390 0.9872 0.6153 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5932(5) 0.6724(4) 0.5386(4) 0.0306(14) Uani 1 1 d . . . . .
C20 C 0.6164(7) 0.6072(5) 0.5748(5) 0.052(2) Uani 1 1 d . . . . .
H20A H 0.6235 0.6129 0.6263 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6302(7) 0.5319(6) 0.5382(6) 0.065(3) Uani 1 1 d . . . . .
H21A H 0.6452 0.4870 0.5652 0.078 Uiso 1 1 calc R U . . .
C22 C 0.6225(8) 0.5223(6) 0.4663(6) 0.073(3) Uani 1 1 d . . . . .
H22A H 0.6373 0.4726 0.4413 0.088 Uiso 1 1 calc R U . . .
C23 C 0.5921(16) 0.5868(7) 0.4275(6) 0.144(9) Uani 1 1 d . . . . .
H23A H 0.5801 0.5789 0.3766 0.173 Uiso 1 1 calc R U . . .
C24 C 0.5797(13) 0.6624(6) 0.4643(5) 0.111(6) Uani 1 1 d . . . . .
H24A H 0.5619 0.7069 0.4381 0.133 Uiso 1 1 calc R U . . .
C25 C 0.4557(4) 0.7788(4) 0.5965(4) 0.0278(13) Uani 1 1 d . . . . .
C26 C 0.4318(5) 0.8451(4) 0.6410(4) 0.0358(15) Uani 1 1 d . . . . .
H26A H 0.4793 0.8849 0.6610 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3389(5) 0.8535(5) 0.6567(5) 0.0443(18) Uani 1 1 d . . . . .
H27A H 0.3231 0.8992 0.6870 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2692(5) 0.7955(6) 0.6283(5) 0.047(2) Uani 1 1 d . . . . .
H28A H 0.2058 0.8005 0.6403 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2918(5) 0.7309(5) 0.5827(5) 0.0452(19) Uani 1 1 d . . . . .
H29A H 0.2438 0.6923 0.5618 0.054 Uiso 1 1 calc R U . . .
C30 C 0.3855(5) 0.7214(4) 0.5666(4) 0.0381(16) Uani 1 1 d . . . . .
H30A H 0.4009 0.6761 0.5356 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6125(5) 0.9606(4) 0.8255(4) 0.0326(15) Uani 1 1 d . . . . .
C32 C 0.5257(5) 0.9841(5) 0.8144(4) 0.0434(18) Uani 1 1 d . . . . .
H32A H 0.5131 1.0117 0.7719 0.052 Uiso 1 1 calc R U . . .
C33 C 0.4552(6) 0.9679(6) 0.8650(5) 0.056(2) Uani 1 1 d . . . . .
H33A H 0.3943 0.9828 0.8564 0.067 Uiso 1 1 calc R U . . .
C34 C 0.4748(6) 0.9299(6) 0.9280(5) 0.054(2) Uani 1 1 d . . . . .
H34A H 0.4271 0.9191 0.9628 0.065 Uiso 1 1 calc R U . . .
C35 C 0.5618(7) 0.9079(5) 0.9403(4) 0.050(2) Uani 1 1 d . . . . .
H35A H 0.5746 0.8827 0.9841 0.060 Uiso 1 1 calc R U . . .
C36 C 0.6315(6) 0.9216(4) 0.8900(4) 0.0392(17) Uani 1 1 d . . . . .
H36A H 0.6917 0.9051 0.8984 0.047 Uiso 1 1 calc R U . . .
C37 C 0.7823(5) 1.0633(4) 0.7902(3) 0.0272(13) Uani 1 1 d . . . . .
C38 C 0.8770(5) 1.0622(5) 0.7722(4) 0.0392(17) Uani 1 1 d . . . . .
H38A H 0.8979 1.0155 0.7460 0.047 Uiso 1 1 calc R U . . .
C39 C 0.9395(6) 1.1298(5) 0.7929(4) 0.048(2) Uani 1 1 d . . . . .
H39A H 1.0035 1.1291 0.7809 0.058 Uiso 1 1 calc R U . . .
C40 C 0.9113(6) 1.1972(5) 0.8300(4) 0.047(2) Uani 1 1 d . . . . .
H40A H 0.9549 1.2437 0.8428 0.057 Uiso 1 1 calc R U . . .
C41 C 0.8190(6) 1.1977(5) 0.8491(5) 0.053(2) Uani 1 1 d . . . . .
H41A H 0.7995 1.2445 0.8760 0.063 Uiso 1 1 calc R U . . .
C42 C 0.7538(5) 1.1307(4) 0.8297(4) 0.0416(18) Uani 1 1 d . . . . .
H42A H 0.6904 1.1315 0.8435 0.050 Uiso 1 1 calc R U . . .
C43 C 0.8685(12) 0.4586(11) 0.9586(9) 0.050(4) Uiso 0.5 1 d . . P A 1
H43A H 0.8732 0.4088 0.9864 0.060 Uiso 0.5 1 calc R U P A 1
H43B H 0.9289 0.4936 0.9623 0.060 Uiso 0.5 1 calc R U P A 1
C44 C 0.8455(11) 0.4359(9) 0.8854(9) 0.029(3) Uiso 0.5 1 d . . P A 1
H44A H 0.7900 0.3944 0.8837 0.035 Uiso 0.5 1 calc R U P A 1
H44B H 0.8977 0.4091 0.8626 0.035 Uiso 0.5 1 calc R U P A 1
C45 C 0.8275(11) 0.5542(10) 1.0615(9) 0.042(3) Uiso 0.5 1 d . . P A 1
H45A H 0.7749 0.5792 1.0856 0.051 Uiso 0.5 1 calc R U P A 1
H45B H 0.8572 0.5200 1.0958 0.051 Uiso 0.5 1 calc R U P A 1
C46 C 0.8963(12) 0.6176(11) 1.0299(10) 0.027(5) Uiso 0.5 1 d . . P A 1
H46A H 0.9184 0.6593 1.0692 0.032 Uiso 0.5 1 calc R U P A 1
H46B H 0.9509 0.5900 1.0125 0.032 Uiso 0.5 1 calc R U P A 1
C47 C 0.7102(10) 0.4588(10) 1.0027(9) 0.038(3) Uiso 0.5 1 d . . P A 1
H47A H 0.7144 0.4394 1.0525 0.046 Uiso 0.5 1 calc R U P A 1
H47B H 0.6991 0.4093 0.9686 0.046 Uiso 0.5 1 calc R U P A 1
C48 C 0.6259(7) 0.5102(6) 0.9986(6) 0.0084(18) Uiso 0.5 1 d . . P A 1
H48A H 0.5667 0.4737 0.9929 0.010 Uiso 0.5 1 calc R U P A 1
H48B H 0.6226 0.5473 1.0429 0.010 Uiso 0.5 1 calc R U P A 1
C43B C 0.7984(10) 0.4216(9) 0.9399(8) 0.037(3) Uiso 0.5 1 d . . P A 2
H43C H 0.7337 0.3989 0.9269 0.044 Uiso 0.5 1 calc R U P A 2
H43D H 0.8260 0.3811 0.9693 0.044 Uiso 0.5 1 calc R U P A 2
C44B C 0.8615(13) 0.4343(11) 0.8621(11) 0.041(4) Uiso 0.5 1 d . . P A 2
H44C H 0.9294 0.4433 0.8721 0.050 Uiso 0.5 1 calc R U P A 2
H44D H 0.8477 0.3872 0.8258 0.050 Uiso 0.5 1 calc R U P A 2
C45B C 0.8838(10) 0.5274(9) 1.0198(8) 0.034(3) Uiso 0.5 1 d . . P A 2
H45C H 0.9345 0.5164 0.9855 0.041 Uiso 0.5 1 calc R U P A 2
H45D H 0.8905 0.4946 1.0628 0.041 Uiso 0.5 1 calc R U P A 2
C46B C 0.8938(12) 0.6289(10) 1.0463(10) 0.026(4) Uiso 0.5 1 d . . P A 2
H46C H 0.8509 0.6417 1.0865 0.031 Uiso 0.5 1 calc R U P A 2
H46D H 0.9586 0.6507 1.0598 0.031 Uiso 0.5 1 calc R U P A 2
C47B C 0.7151(11) 0.5015(10) 1.0332(9) 0.042(3) Uiso 0.5 1 d . . P A 2
H47C H 0.7163 0.5523 1.0658 0.050 Uiso 0.5 1 calc R U P A 2
H47D H 0.7084 0.4521 1.0624 0.050 Uiso 0.5 1 calc R U P A 2
C48B C 0.6282(13) 0.4972(11) 0.9650(11) 0.050(4) Uiso 0.5 1 d . . P A 2
H48C H 0.6299 0.4469 0.9322 0.060 Uiso 0.5 1 calc R U P A 2
H48D H 0.5656 0.4963 0.9871 0.060 Uiso 0.5 1 calc R U P A 2
C49 C 0.7318(5) 0.4187(4) 0.7222(4) 0.0396(18) Uani 1 1 d . . . . .
C50 C 0.6507(6) 0.3990(7) 0.7622(7) 0.080(4) Uani 1 1 d . . . . .
H50A H 0.6406 0.4302 0.8063 0.096 Uiso 1 1 calc R U . . .
C51 C 0.5853(6) 0.3349(7) 0.7383(6) 0.074(3) Uani 1 1 d . . . . .
H51A H 0.5297 0.3233 0.7651 0.088 Uiso 1 1 calc R U . . .
C52 C 0.6007(5) 0.2882(5) 0.6760(5) 0.0406(17) Uani 1 1 d . . . . .
H52A H 0.5558 0.2443 0.6590 0.049 Uiso 1 1 calc R U . . .
C53 C 0.6825(6) 0.3056(4) 0.6379(5) 0.0448(19) Uani 1 1 d . . . . .
H53A H 0.6940 0.2726 0.5951 0.054 Uiso 1 1 calc R U . . .
C54 C 0.7480(5) 0.3702(4) 0.6611(4) 0.0359(16) Uani 1 1 d . . . . .
H54A H 0.8040 0.3809 0.6346 0.043 Uiso 1 1 calc R U . . .
C55 C 0.9175(8) 0.5049(7) 0.7149(6) 0.042(2) Uiso 0.7 1 d . . P A 1
C56 C 0.9670(9) 0.4366(8) 0.7159(7) 0.055(3) Uiso 0.7 1 d . . P A 1
H56A H 0.9377 0.3867 0.7335 0.066 Uiso 0.7 1 calc R U P A 1
C57 C 1.0584(12) 0.4392(11) 0.6918(9) 0.079(4) Uiso 0.7 1 d . . P A 1
H57A H 1.0933 0.3927 0.6922 0.095 Uiso 0.7 1 calc R U P A 1
C58 C 1.0957(11) 0.5158(9) 0.6667(8) 0.067(4) Uiso 0.7 1 d . . P A 1
H58A H 1.1580 0.5198 0.6494 0.080 Uiso 0.7 1 calc R U P A 1
C59 C 1.0514(11) 0.5815(10) 0.6653(9) 0.070(4) Uiso 0.7 1 d . . P A 1
H59A H 1.0814 0.6311 0.6478 0.084 Uiso 0.7 1 calc R U P A 1
C60 C 0.9600(9) 0.5785(8) 0.6896(7) 0.055(3) Uiso 0.7 1 d . . P A 1
H60A H 0.9270 0.6260 0.6891 0.067 Uiso 0.7 1 calc R U P A 1
C55B C 0.8974(11) 0.5370(11) 0.6740(9) 0.036(5) Uiso 0.3 1 d G . P A 2
C56B C 0.9855(13) 0.5102(12) 0.6802(10) 0.054(7) Uiso 0.3 1 d G . P A 2
H56B H 1.0006 0.4811 0.7211 0.064 Uiso 0.3 1 calc R U P A 2
C57B C 1.0514(11) 0.5261(15) 0.6263(13) 0.073(10) Uiso 0.3 1 d G . P A 2
H57B H 1.1116 0.5078 0.6305 0.088 Uiso 0.3 1 calc R U P A 2
C58B C 1.0293(15) 0.5688(16) 0.5664(11) 0.078(10) Uiso 0.3 1 d G . P A 2
H58B H 1.0744 0.5796 0.5296 0.094 Uiso 0.3 1 calc R U P A 2
C59B C 0.9412(16) 0.5955(15) 0.5603(10) 0.102(14) Uiso 0.3 1 d G . P A 2
H59B H 0.9261 0.6246 0.5193 0.122 Uiso 0.3 1 calc R U P A 2
C60B C 0.8753(12) 0.5796(12) 0.6141(10) 0.049(6) Uiso 0.3 1 d G . P A 2
H60B H 0.8151 0.5979 0.6099 0.059 Uiso 0.3 1 calc R U P A 2
C61 C 1.0386(4) 0.7272(4) 0.9209(4) 0.0285(14) Uani 1 1 d . . . . .
C62 C 1.1020(5) 0.7817(4) 0.9621(5) 0.0395(17) Uani 1 1 d . . . . .
H62A H 1.0807 0.8193 0.9983 0.047 Uiso 1 1 calc R U . . .
C63 C 1.1973(5) 0.7800(5) 0.9491(5) 0.050(2) Uani 1 1 d . . . . .
H63A H 1.2411 0.8172 0.9765 0.060 Uiso 1 1 calc R U . . .
C64 C 1.2279(5) 0.7266(6) 0.8983(5) 0.051(2) Uani 1 1 d . . . . .
H64A H 1.2930 0.7271 0.8898 0.061 Uiso 1 1 calc R U . . .
C65 C 1.1657(5) 0.6706(6) 0.8582(5) 0.052(2) Uani 1 1 d . . . . .
H65A H 1.1884 0.6328 0.8229 0.063 Uiso 1 1 calc R U . . .
C66 C 1.0697(5) 0.6697(5) 0.8698(4) 0.0404(17) Uani 1 1 d . . . . .
H66A H 1.0266 0.6308 0.8435 0.049 Uiso 1 1 calc R U . . .
C67 C 0.8944(4) 0.8316(4) 0.9663(3) 0.0225(12) Uani 1 1 d . . . . .
C68 C 0.8666(6) 0.8399(4) 1.0380(4) 0.046(2) Uani 1 1 d . . . . .
H68A H 0.8594 0.7925 1.0661 0.055 Uiso 1 1 calc R U . . .
C69 C 0.8493(8) 0.9152(5) 1.0692(4) 0.057(2) Uani 1 1 d . . . . .
H69A H 0.8317 0.9200 1.1190 0.068 Uiso 1 1 calc R U . . .
C70 C 0.8576(6) 0.9851(4) 1.0280(4) 0.0414(17) Uani 1 1 d . . . . .
H70A H 0.8438 1.0371 1.0492 0.050 Uiso 1 1 calc R U . . .
C71 C 0.8854(5) 0.9782(4) 0.9575(4) 0.0385(16) Uani 1 1 d . . . . .
H71A H 0.8918 1.0257 0.9295 0.046 Uiso 1 1 calc R U . . .
C72 C 0.9045(5) 0.9015(4) 0.9259(4) 0.0303(14) Uani 1 1 d . . . . .
H72A H 0.9245 0.8972 0.8767 0.036 Uiso 1 1 calc R U . . .
C73 C 0.5556(5) 0.6934(4) 0.9863(3) 0.0312(14) Uani 1 1 d . . . . .
C74 C 0.4638(4) 0.7085(4) 0.9965(4) 0.0291(14) Uani 1 1 d . . . . .
H74A H 0.4185 0.6890 0.9602 0.035 Uiso 1 1 calc R U . . .
C75 C 0.4365(6) 0.7516(5) 1.0589(4) 0.0451(19) Uani 1 1 d . . . . .
H75A H 0.3726 0.7589 1.0666 0.054 Uiso 1 1 calc R U . . .
C76 C 0.5035(7) 0.7839(8) 1.1099(5) 0.071(3) Uani 1 1 d . . . . .
H76A H 0.4853 0.8147 1.1521 0.085 Uiso 1 1 calc R U . . .
C77 C 0.5988(8) 0.7719(9) 1.1001(5) 0.082(4) Uani 1 1 d . . . . .
H77A H 0.6450 0.7960 1.1340 0.098 Uiso 1 1 calc R U . . .
C78 C 0.6227(7) 0.7241(8) 1.0398(5) 0.068(3) Uani 1 1 d . . . . .
H78A H 0.6854 0.7117 1.0343 0.082 Uiso 1 1 calc R U . . .
C79 C 0.5027(4) 0.6167(4) 0.8445(3) 0.0256(13) Uani 1 1 d . . . . .
C80 C 0.4624(5) 0.5374(5) 0.8320(4) 0.0427(18) Uani 1 1 d . . . . .
H80A H 0.4841 0.4946 0.8584 0.051 Uiso 1 1 calc R U . . .
C81 C 0.3902(6) 0.5178(6) 0.7814(5) 0.060(3) Uani 1 1 d . . . . .
H81A H 0.3630 0.4623 0.7731 0.072 Uiso 1 1 calc R U . . .
C82 C 0.3590(6) 0.5798(8) 0.7440(5) 0.064(3) Uani 1 1 d . . . . .
H82A H 0.3100 0.5674 0.7091 0.076 Uiso 1 1 calc R U . . .
C83 C 0.3988(5) 0.6610(7) 0.7567(5) 0.058(3) Uani 1 1 d . . . . .
H83A H 0.3764 0.7038 0.7308 0.069 Uiso 1 1 calc R U . . .
C84 C 0.4711(5) 0.6799(6) 0.8072(4) 0.0451(19) Uani 1 1 d . . . . .
H84A H 0.4983 0.7353 0.8159 0.054 Uiso 1 1 calc R U . . .
B1 B 0.6509(8) 0.8854(7) 1.2836(6) 0.060(3) Uiso 1 1 d . . . . .
F1 F 0.7264(5) 0.8627(4) 1.3320(4) 0.0882(19) Uiso 1 1 d . . . . .
F2 F 0.6902(6) 0.9091(5) 1.2202(5) 0.112(3) Uiso 1 1 d . . . . .
F3 F 0.6102(6) 0.9518(5) 1.3199(5) 0.115(3) Uiso 1 1 d . . . . .
F4 F 0.5910(5) 0.8180(4) 1.2753(4) 0.091(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.972(5) . ?
Fe1 N3 1.999(5) . ?
Fe1 N4 2.004(5) . ?
Fe1 O2 2.235(5) . ?
Fe1 O3 2.323(4) . ?
Fe1 N1 2.336(5) . ?
Fe1 P2 2.7394(17) . ?
Fe1 P3 2.7470(17) . ?
Fe1 K1 3.6825(15) . ?
Fe2 N7 1.940(6) . ?
Fe2 N6 2.001(7) . ?
Fe2 N8 2.007(6) . ?
Fe2 O6 2.208(5) . ?
Fe2 N5 2.299(6) . ?
Fe2 P6 2.7130(18) . ?
Fe2 P5 2.7754(18) . ?
Fe2 K1 3.7798(18) . ?
Fe3 N6 1.674(8) . ?
Fe3 O5 2.184(7) . ?
Fe3 O6 2.251(7) . ?
Fe3 N7 2.303(8) . ?
Fe3 N8 2.337(8) . ?
Fe3 P4 2.544(6) . ?
Fe3 K1 3.408(5) . ?
K1 O4 2.546(5) . ?
K1 O3 2.592(4) . ?
K1 O2 2.637(4) . ?
K1 O5 2.642(5) . ?
K1 O1 2.645(5) . ?
K1 O6 2.665(5) . ?
K1 P1 3.8626(19) . ?
P1 O1 1.493(5) . ?
P1 N2 1.613(6) . ?
P1 C13 1.810(6) . ?
P1 C7 1.814(6) . ?
P2 O2 1.498(4) . ?
P2 N3 1.602(5) . ?
P2 C19 1.798(7) . ?
P2 C25 1.812(6) . ?
P3 O3 1.506(4) . ?
P3 N4 1.609(6) . ?
P3 C31 1.792(7) . ?
P3 C37 1.807(6) . ?
P4 O4 1.481(6) . ?
P4 N6 1.638(7) . ?
P4 C55 1.769(12) . ?
P4 C49 1.808(7) . ?
P4 C55B 1.998(14) . ?
P5 O5 1.495(5) . ?
P5 N7 1.611(6) . ?
P5 C67 1.805(6) . ?
P5 C61 1.810(6) . ?
P6 O6 1.508(5) . ?
P6 N8 1.605(6) . ?
P6 C73 1.779(7) . ?
P6 C79 1.803(6) . ?
N1 C5 1.470(9) . ?
N1 C3 1.477(9) . ?
N1 C1 1.485(8) . ?
N2 C2 1.458(8) . ?
N3 C4 1.447(8) . ?
N4 C6 1.465(8) . ?
N5 C43 1.402(18) . ?
N5 C47 1.410(16) . ?
N5 C45B 1.420(15) . ?
N5 C47B 1.460(17) . ?
N5 C43B 1.524(16) . ?
N5 C45 1.623(17) . ?
N6 C44B 1.437(18) . ?
N6 C44 1.529(16) . ?
N7 C46 1.389(18) . ?
N7 C46B 1.543(18) . ?
N8 C48B 1.235(18) . ?
N8 C48 1.537(12) . ?
C1 C2 1.513(9) . ?
C3 C4 1.528(10) . ?
C5 C6 1.539(10) . ?
C7 C8 1.375(9) . ?
C7 C12 1.389(9) . ?
C8 C9 1.388(9) . ?
C9 C10 1.350(12) . ?
C10 C11 1.398(12) . ?
C11 C12 1.384(11) . ?
C13 C14 1.379(9) . ?
C13 C18 1.382(9) . ?
C14 C15 1.408(11) . ?
C15 C16 1.374(11) . ?
C16 C17 1.365(11) . ?
C17 C18 1.392(9) . ?
C19 C20 1.356(10) . ?
C19 C24 1.375(12) . ?
C20 C21 1.394(12) . ?
C21 C22 1.325(15) . ?
C22 C23 1.410(18) . ?
C23 C24 1.397(14) . ?
C25 C26 1.387(10) . ?
C25 C30 1.392(9) . ?
C26 C27 1.389(10) . ?
C27 C28 1.384(12) . ?
C28 C29 1.372(12) . ?
C29 C30 1.404(11) . ?
C31 C32 1.363(11) . ?
C31 C36 1.417(10) . ?
C32 C33 1.394(11) . ?
C33 C34 1.387(13) . ?
C34 C35 1.362(13) . ?
C35 C36 1.377(10) . ?
C37 C42 1.378(9) . ?
C37 C38 1.407(10) . ?
C38 C39 1.383(10) . ?
C39 C40 1.355(12) . ?
C40 C41 1.378(12) . ?
C41 C42 1.393(10) . ?
C43 C44 1.40(2) . ?
C45 C46 1.50(2) . ?
C47 C48 1.548(17) . ?
C43B C44B 1.71(2) . ?
C45B C46B 1.68(2) . ?
C47B C48B 1.76(2) . ?
C49 C54 1.370(9) . ?
C49 C50 1.400(10) . ?
C50 C51 1.383(12) . ?
C51 C52 1.368(12) . ?
C52 C53 1.385(10) . ?
C53 C54 1.385(10) . ?
C55 C56 1.383(17) . ?
C55 C60 1.393(17) . ?
C56 C57 1.39(2) . ?
C57 C58 1.41(2) . ?
C58 C59 1.30(2) . ?
C59 C60 1.39(2) . ?
C55B C56B 1.3900 . ?
C55B C60B 1.3900 . ?
C56B C57B 1.3900 . ?
C57B C58B 1.3900 . ?
C58B C59B 1.3900 . ?
C59B C60B 1.3900 . ?
C61 C66 1.393(11) . ?
C61 C62 1.394(10) . ?
C62 C63 1.398(10) . ?
C63 C64 1.344(13) . ?
C64 C65 1.387(13) . ?
C65 C66 1.399(10) . ?
C67 C68 1.381(10) . ?
C67 C72 1.391(8) . ?
C68 C69 1.370(11) . ?
C69 C70 1.398(11) . ?
C70 C71 1.361(11) . ?
C71 C72 1.399(10) . ?
C73 C74 1.382(9) . ?
C73 C78 1.410(11) . ?
C74 C75 1.388(10) . ?
C75 C76 1.385(13) . ?
C76 C77 1.418(14) . ?
C77 C78 1.380(13) . ?
C79 C80 1.366(10) . ?
C79 C84 1.384(10) . ?
C80 C81 1.393(11) . ?
C81 C82 1.367(15) . ?
C82 C83 1.391(15) . ?
C83 C84 1.392(11) . ?
B1 F4 1.325(13) . ?
B1 F2 1.356(14) . ?
B1 F3 1.416(14) . ?
B1 F1 1.494(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N3 110.1(2) . . ?
N2 Fe1 N4 119.6(2) . . ?
N3 Fe1 N4 113.6(2) . . ?
N2 Fe1 O2 129.9(2) . . ?
N3 Fe1 O2 68.44(19) . . ?
N4 Fe1 O2 104.33(19) . . ?
N2 Fe1 O3 95.37(19) . . ?
N3 Fe1 O3 146.20(19) . . ?
N4 Fe1 O3 68.61(19) . . ?
O2 Fe1 O3 78.26(15) . . ?
N2 Fe1 N1 78.0(2) . . ?
N3 Fe1 N1 75.2(2) . . ?
N4 Fe1 N1 75.1(2) . . ?
O2 Fe1 N1 139.95(16) . . ?
O3 Fe1 N1 133.57(17) . . ?
N2 Fe1 P2 127.81(18) . . ?
N3 Fe1 P2 35.35(15) . . ?
N4 Fe1 P2 111.93(16) . . ?
O2 Fe1 P2 33.12(11) . . ?
O3 Fe1 P2 111.08(11) . . ?
N1 Fe1 P2 108.74(13) . . ?
N2 Fe1 P3 109.23(17) . . ?
N3 Fe1 P3 139.84(17) . . ?
N4 Fe1 P3 35.40(16) . . ?
O2 Fe1 P3 92.25(12) . . ?
O3 Fe1 P3 33.25(11) . . ?
N1 Fe1 P3 105.49(13) . . ?
P2 Fe1 P3 117.59(5) . . ?
N2 Fe1 K1 96.97(16) . . ?
N3 Fe1 K1 108.64(16) . . ?
N4 Fe1 K1 106.11(16) . . ?
O2 Fe1 K1 45.18(11) . . ?
O3 Fe1 K1 44.33(11) . . ?
N1 Fe1 K1 174.61(13) . . ?
P2 Fe1 K1 75.83(4) . . ?
P3 Fe1 K1 74.16(4) . . ?
N7 Fe2 N6 116.6(3) . . ?
N7 Fe2 N8 120.6(3) . . ?
N6 Fe2 N8 107.5(3) . . ?
N7 Fe2 O6 105.2(2) . . ?
N6 Fe2 O6 129.9(2) . . ?
N8 Fe2 O6 69.6(2) . . ?
N7 Fe2 N5 76.6(2) . . ?
N6 Fe2 N5 77.7(3) . . ?
N8 Fe2 N5 76.1(2) . . ?
O6 Fe2 N5 141.0(2) . . ?
N7 Fe2 P6 115.75(19) . . ?
N6 Fe2 P6 127.4(2) . . ?
N8 Fe2 P6 35.98(16) . . ?
O6 Fe2 P6 33.75(12) . . ?
N5 Fe2 P6 109.40(16) . . ?
N7 Fe2 P5 34.54(17) . . ?
N6 Fe2 P5 110.7(2) . . ?
N8 Fe2 P5 141.57(19) . . ?
O6 Fe2 P5 88.31(12) . . ?
N5 Fe2 P5 108.48(17) . . ?
P6 Fe2 P5 115.20(6) . . ?
N7 Fe2 K1 106.75(17) . . ?
N6 Fe2 K1 96.2(2) . . ?
N8 Fe2 K1 105.86(18) . . ?
O6 Fe2 K1 43.73(12) . . ?
N5 Fe2 K1 173.9(2) . . ?
P6 Fe2 K1 73.99(4) . . ?
P5 Fe2 K1 73.75(5) . . ?
N6 Fe3 O5 117.9(4) . . ?
N6 Fe3 O6 152.5(4) . . ?
O5 Fe3 O6 77.6(2) . . ?
N6 Fe3 N7 113.9(4) . . ?
O5 Fe3 N7 65.5(2) . . ?
O6 Fe3 N7 92.9(3) . . ?
N6 Fe3 N8 106.2(4) . . ?
O5 Fe3 N8 135.8(3) . . ?
O6 Fe3 N8 63.4(2) . . ?
N7 Fe3 N8 95.2(3) . . ?
N6 Fe3 P4 39.3(3) . . ?
O5 Fe3 P4 102.3(2) . . ?
O6 Fe3 P4 118.7(3) . . ?
N7 Fe3 P4 143.8(3) . . ?
N8 Fe3 P4 114.0(3) . . ?
N6 Fe3 K1 118.9(4) . . ?
O5 Fe3 K1 50.82(16) . . ?
O6 Fe3 K1 51.36(16) . . ?
N7 Fe3 K1 110.0(2) . . ?
N8 Fe3 K1 109.8(2) . . ?
P4 Fe3 K1 80.88(15) . . ?
O4 K1 O3 173.62(18) . . ?
O4 K1 O2 110.57(17) . . ?
O3 K1 O2 66.75(14) . . ?
O4 K1 O5 74.38(17) . . ?
O3 K1 O5 108.59(14) . . ?
O2 K1 O5 174.42(14) . . ?
O4 K1 O1 96.2(2) . . ?
O3 K1 O1 77.51(17) . . ?
O2 K1 O1 74.24(16) . . ?
O5 K1 O1 108.22(17) . . ?
O4 K1 O6 74.78(19) . . ?
O3 K1 O6 111.58(15) . . ?
O2 K1 O6 115.04(15) . . ?
O5 K1 O6 63.17(15) . . ?
O1 K1 O6 168.71(19) . . ?
O4 K1 Fe3 44.91(17) . . ?
O3 K1 Fe3 140.55(13) . . ?
O2 K1 Fe3 142.44(14) . . ?
O5 K1 Fe3 39.86(13) . . ?
O1 K1 Fe3 127.43(18) . . ?
O6 K1 Fe3 41.28(14) . . ?
O4 K1 Fe1 135.88(15) . . ?
O3 K1 Fe1 38.77(9) . . ?
O2 K1 Fe1 36.95(10) . . ?
O5 K1 Fe1 140.56(11) . . ?
O1 K1 Fe1 53.98(15) . . ?
O6 K1 Fe1 137.31(11) . . ?
Fe3 K1 Fe1 178.59(10) . . ?
O4 K1 Fe2 51.51(15) . . ?
O3 K1 Fe2 134.21(10) . . ?
O2 K1 Fe2 142.14(11) . . ?
O5 K1 Fe2 39.08(11) . . ?
O1 K1 Fe2 133.78(15) . . ?
O6 K1 Fe2 34.95(11) . . ?
Fe1 K1 Fe2 171.43(4) . . ?
O4 K1 P1 110.49(16) . . ?
O3 K1 P1 63.45(10) . . ?
O2 K1 P1 75.66(10) . . ?
O5 K1 P1 105.32(11) . . ?
O1 K1 P1 15.53(13) . . ?
O6 K1 P1 166.28(11) . . ?
Fe3 K1 P1 134.20(10) . . ?
Fe1 K1 P1 47.14(3) . . ?
Fe2 K1 P1 138.95(4) . . ?
O1 P1 N2 111.7(3) . . ?
O1 P1 C13 109.6(3) . . ?
N2 P1 C13 110.9(3) . . ?
O1 P1 C7 111.7(3) . . ?
N2 P1 C7 107.6(3) . . ?
C13 P1 C7 105.1(3) . . ?
O1 P1 K1 28.3(2) . . ?
N2 P1 K1 97.8(2) . . ?
C13 P1 K1 93.74(19) . . ?
C7 P1 K1 139.8(2) . . ?
O2 P2 N3 100.8(3) . . ?
O2 P2 C19 112.5(3) . . ?
N3 P2 C19 113.5(3) . . ?
O2 P2 C25 110.5(3) . . ?
N3 P2 C25 111.2(3) . . ?
C19 P2 C25 108.3(3) . . ?
O2 P2 Fe1 54.60(18) . . ?
N3 P2 Fe1 46.19(19) . . ?
C19 P2 Fe1 129.4(2) . . ?
C25 P2 Fe1 122.2(2) . . ?
O3 P3 N4 103.8(3) . . ?
O3 P3 C31 112.4(3) . . ?
N4 P3 C31 111.1(3) . . ?
O3 P3 C37 110.2(3) . . ?
N4 P3 C37 111.3(3) . . ?
C31 P3 C37 108.1(3) . . ?
O3 P3 Fe1 57.72(17) . . ?
N4 P3 Fe1 46.18(18) . . ?
C31 P3 Fe1 128.9(2) . . ?
C37 P3 Fe1 122.6(2) . . ?
O4 P4 N6 108.0(4) . . ?
O4 P4 C55 118.0(5) . . ?
N6 P4 C55 103.0(5) . . ?
O4 P4 C49 110.5(4) . . ?
N6 P4 C49 108.6(4) . . ?
C55 P4 C49 108.2(4) . . ?
O4 P4 C55B 92.0(6) . . ?
N6 P4 C55B 128.5(6) . . ?
C49 P4 C55B 107.6(6) . . ?
O4 P4 Fe3 67.7(3) . . ?
N6 P4 Fe3 40.3(3) . . ?
C49 P4 Fe3 125.2(3) . . ?
C55B P4 Fe3 127.0(6) . . ?
O5 P5 N7 102.8(3) . . ?
O5 P5 C67 113.7(3) . . ?
N7 P5 C67 110.8(3) . . ?
O5 P5 C61 109.6(3) . . ?
N7 P5 C61 112.8(3) . . ?
C67 P5 C61 107.3(3) . . ?
O5 P5 Fe2 59.80(19) . . ?
N7 P5 Fe2 43.0(2) . . ?
C67 P5 Fe2 124.97(19) . . ?
C61 P5 Fe2 126.9(2) . . ?
O6 P6 N8 101.5(3) . . ?
O6 P6 C73 112.3(3) . . ?
N8 P6 C73 110.7(3) . . ?
O6 P6 C79 110.9(3) . . ?
N8 P6 C79 113.9(3) . . ?
C73 P6 C79 107.5(3) . . ?
O6 P6 Fe2 54.45(19) . . ?
N8 P6 Fe2 47.3(2) . . ?
C73 P6 Fe2 121.7(2) . . ?
C79 P6 Fe2 130.7(2) . . ?
C5 N1 C3 111.3(5) . . ?
C5 N1 C1 111.2(5) . . ?
C3 N1 C1 113.0(5) . . ?
C5 N1 Fe1 108.1(4) . . ?
C3 N1 Fe1 107.4(4) . . ?
C1 N1 Fe1 105.5(4) . . ?
C2 N2 P1 125.9(4) . . ?
C2 N2 Fe1 119.3(4) . . ?
P1 N2 Fe1 114.5(3) . . ?
C4 N3 P2 134.2(5) . . ?
C4 N3 Fe1 124.3(4) . . ?
P2 N3 Fe1 98.5(3) . . ?
C6 N4 P3 129.0(4) . . ?
C6 N4 Fe1 124.0(4) . . ?
P3 N4 Fe1 98.4(2) . . ?
C43 N5 C47 119.0(11) . . ?
C45B N5 C47B 115.8(10) . . ?
C45B N5 C43B 111.0(9) . . ?
C47B N5 C43B 112.2(10) . . ?
C43 N5 C45 110.5(10) . . ?
C47 N5 C45 103.5(10) . . ?
C43 N5 Fe2 105.7(8) . . ?
C47 N5 Fe2 111.2(7) . . ?
C45 N5 Fe2 106.4(6) . . ?
C44B N6 P4 115.1(9) . . ?
C44 N6 P4 130.3(7) . . ?
C44B N6 Fe3 144.4(10) . . ?
P4 N6 Fe3 100.4(4) . . ?
C44 N6 Fe2 111.8(8) . . ?
P4 N6 Fe2 114.9(3) . . ?
C46 N7 P5 130.2(8) . . ?
C46B N7 P5 128.1(7) . . ?
C46 N7 Fe2 120.0(8) . . ?
P5 N7 Fe2 102.4(3) . . ?
C46B N7 Fe3 135.2(7) . . ?
P5 N7 Fe3 91.7(3) . . ?
C48B N8 P6 140.5(10) . . ?
C48 N8 P6 127.8(6) . . ?
C48 N8 Fe2 121.6(5) . . ?
P6 N8 Fe2 96.7(3) . . ?
C48B N8 Fe3 125.5(10) . . ?
P6 N8 Fe3 93.9(3) . . ?
P1 O1 K1 136.2(3) . . ?
P2 O2 Fe1 92.3(2) . . ?
P2 O2 K1 151.3(3) . . ?
Fe1 O2 K1 97.86(15) . . ?
P3 O3 Fe1 89.0(2) . . ?
P3 O3 K1 147.7(3) . . ?
Fe1 O3 K1 96.91(15) . . ?
P4 O4 K1 152.0(3) . . ?
P5 O5 Fe3 99.8(3) . . ?
P5 O5 K1 150.9(3) . . ?
Fe3 O5 K1 89.3(2) . . ?
P6 O6 Fe2 91.8(2) . . ?
P6 O6 Fe3 100.3(3) . . ?
P6 O6 K1 145.4(3) . . ?
Fe2 O6 K1 101.31(17) . . ?
Fe3 O6 K1 87.4(2) . . ?
N1 C1 C2 109.3(5) . . ?
N2 C2 C1 108.9(5) . . ?
N1 C3 C4 109.9(5) . . ?
N3 C4 C3 108.0(5) . . ?
N1 C5 C6 109.5(5) . . ?
N4 C6 C5 107.5(5) . . ?
C8 C7 C12 117.9(6) . . ?
C8 C7 P1 122.1(5) . . ?
C12 C7 P1 120.0(5) . . ?
C7 C8 C9 121.7(7) . . ?
C10 C9 C8 120.1(7) . . ?
C9 C10 C11 119.6(7) . . ?
C12 C11 C10 119.9(8) . . ?
C11 C12 C7 120.7(7) . . ?
C14 C13 C18 118.4(6) . . ?
C14 C13 P1 120.3(5) . . ?
C18 C13 P1 121.3(5) . . ?
C13 C14 C15 120.0(7) . . ?
C16 C15 C14 120.5(7) . . ?
C17 C16 C15 119.6(6) . . ?
C16 C17 C18 120.0(7) . . ?
C13 C18 C17 121.5(6) . . ?
C20 C19 C24 118.7(7) . . ?
C20 C19 P2 122.6(6) . . ?
C24 C19 P2 118.7(6) . . ?
C19 C20 C21 121.6(8) . . ?
C22 C21 C20 120.8(9) . . ?
C21 C22 C23 119.1(9) . . ?
C24 C23 C22 119.5(10) . . ?
C19 C24 C23 120.1(10) . . ?
C26 C25 C30 119.4(6) . . ?
C26 C25 P2 116.5(5) . . ?
C30 C25 P2 124.1(6) . . ?
C25 C26 C27 120.4(7) . . ?
C28 C27 C26 120.3(8) . . ?
C29 C28 C27 119.8(7) . . ?
C28 C29 C30 120.5(7) . . ?
C25 C30 C29 119.5(7) . . ?
C32 C31 C36 119.5(7) . . ?
C32 C31 P3 120.7(6) . . ?
C36 C31 P3 119.8(6) . . ?
C31 C32 C33 120.5(8) . . ?
C34 C33 C32 119.5(9) . . ?
C35 C34 C33 120.4(8) . . ?
C34 C35 C36 120.7(8) . . ?
C35 C36 C31 119.4(8) . . ?
C42 C37 C38 119.5(6) . . ?
C42 C37 P3 122.3(5) . . ?
C38 C37 P3 118.1(5) . . ?
C39 C38 C37 119.2(7) . . ?
C40 C39 C38 121.4(8) . . ?
C39 C40 C41 119.5(7) . . ?
C40 C41 C42 121.0(7) . . ?
C37 C42 C41 119.3(7) . . ?
N5 C43 C44 105.8(14) . . ?
C43 C44 N6 114.2(13) . . ?
C46 C45 N5 97.3(12) . . ?
N7 C46 C45 115.4(13) . . ?
N5 C47 C48 113.8(11) . . ?
N8 C48 C47 103.7(8) . . ?
N5 C43B C44B 112.1(11) . . ?
N6 C44B C43B 98.1(12) . . ?
N5 C45B C46B 111.0(11) . . ?
N7 C46B C45B 95.8(11) . . ?
N5 C47B C48B 98.0(11) . . ?
N8 C48B C47B 106.1(13) . . ?
C54 C49 C50 118.8(7) . . ?
C54 C49 P4 124.1(6) . . ?
C50 C49 P4 117.0(6) . . ?
C51 C50 C49 120.9(8) . . ?
C52 C51 C50 120.0(8) . . ?
C51 C52 C53 119.2(7) . . ?
C54 C53 C52 121.2(7) . . ?
C49 C54 C53 119.9(7) . . ?
C56 C55 C60 119.7(12) . . ?
C56 C55 P4 124.8(9) . . ?
C60 C55 P4 115.2(9) . . ?
C55 C56 C57 121.5(13) . . ?
C56 C57 C58 115.1(16) . . ?
C59 C58 C57 125.1(16) . . ?
C58 C59 C60 119.6(15) . . ?
C59 C60 C55 119.1(13) . . ?
C56B C55B C60B 120.0 . . ?
C56B C55B P4 117.9(10) . . ?
C60B C55B P4 122.1(10) . . ?
C57B C56B C55B 120.0 . . ?
C58B C57B C56B 120.0 . . ?
C57B C58B C59B 120.0 . . ?
C58B C59B C60B 120.0 . . ?
C59B C60B C55B 120.0 . . ?
C66 C61 C62 120.7(6) . . ?
C66 C61 P5 116.5(5) . . ?
C62 C61 P5 122.6(6) . . ?
C61 C62 C63 118.7(8) . . ?
C64 C63 C62 121.0(8) . . ?
C63 C64 C65 120.8(7) . . ?
C64 C65 C66 120.1(9) . . ?
C61 C66 C65 118.6(8) . . ?
C68 C67 C72 118.8(6) . . ?
C68 C67 P5 119.9(5) . . ?
C72 C67 P5 121.4(5) . . ?
C69 C68 C67 121.1(7) . . ?
C68 C69 C70 120.1(7) . . ?
C71 C70 C69 119.6(7) . . ?
C70 C71 C72 120.4(7) . . ?
C67 C72 C71 120.1(6) . . ?
C74 C73 C78 119.0(7) . . ?
C74 C73 P6 124.9(5) . . ?
C78 C73 P6 116.0(5) . . ?
C73 C74 C75 121.2(7) . . ?
C76 C75 C74 119.3(7) . . ?
C75 C76 C77 121.0(8) . . ?
C78 C77 C76 118.3(9) . . ?
C77 C78 C73 121.1(8) . . ?
C80 C79 C84 120.0(7) . . ?
C80 C79 P6 120.7(5) . . ?
C84 C79 P6 119.4(5) . . ?
C79 C80 C81 121.6(8) . . ?
C82 C81 C80 118.8(9) . . ?
C81 C82 C83 120.2(7) . . ?
C82 C83 C84 120.5(8) . . ?
C79 C84 C83 118.9(8) . . ?
F4 B1 F2 113.3(10) . . ?
F4 B1 F3 111.9(10) . . ?
F2 B1 F3 110.6(10) . . ?
F4 B1 F1 105.4(9) . . ?
F2 B1 F1 108.0(9) . . ?
F3 B1 F1 107.3(9) . . ?

_refine_diff_density_max         4.440
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.168



_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile, diethyl ether'
####################################################################### 
# 
# 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_asb550
_database_code_depnum_ccdc_archive 'CCDC 2053479'
loop_
_audit_author_name
_audit_author_address
'Joseph W. Ziller'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2021-01-02 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H85 Cl4 Fe K N7 O9 P3'
_chemical_formula_weight         1402.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6635(7)
_cell_length_b                   14.8610(7)
_cell_length_c                   18.8343(9)
_cell_angle_alpha                101.9506(7)
_cell_angle_beta                 98.9294(7)
_cell_angle_gamma                118.7866(7)
_cell_volume                     3359.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.74

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.391
_exptl_crystal_size_min          0.178
_exptl_absorpt_coefficient_mu    0.576
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7193
_exptl_absorpt_correction_T_max  0.8015
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
 Reflections not merged 
   40636 Corrected reflections written to file asb550s.hkl 
 Estimated minimum and maximum transmission:  0.7193  0.8015 
 The ratio (0.8974) of these values is more reliable than their absolute values! 
 Additional spherical absorption correction applied with mu*r =  0.1500 
 Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39019
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.157
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14722
_reflns_number_gt                13000
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A yellow crystal of approximate dimensions 0.393 x 0.391 x 0.178 mm 
was mounted on a glass fiber and transferred to a Bruker SMART APEX 
II diffractometer.  The APEX2 program package was used to determine 
the unit-cell parameters and for data collection (20 sec/frame scan 
time for a sphere of diffraction data).  The raw frame data was processed 
using SAINt and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program package.  There were 
no systematic absences nor any diffraction symmetry other than the Friedel 
condition.  The centrosymmetric triclinic space group P  was assigned and 
later determined to be correct. 
  
The structure was solved by dual space methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering factors 
for neutral atoms were used throughout the analysis.  Hydrogen atoms on 
N1 were located from a difference-Fourier map and refined (x,y,z and Uiso). 
The remaining hydrogen atoms were included using a riding model. 
There were two molecules of dichloromethane solvent present.  One solvent 
molecule was disordered and included using multiple components with partial 
site-occupancy-factors. 
  
Least-squares analysis yielded wR2 = 0.0973 and Goof = 1.023 for 804 
variables refined against 14722 data (0.78 Å), R1 = 0.0365 for those 
13000 data with I > 2.0sigma(I). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+3.1983P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14722
_refine_ls_number_parameters     804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.72439(2) 0.40069(2) 0.12998(2) 0.01153(6) Uani 1 1 d . . . . .
P1 P 0.71070(3) 0.18853(3) 0.17135(2) 0.01407(9) Uani 1 1 d . . . . .
P2 P 0.96259(3) 0.62429(3) 0.16246(2) 0.01509(9) Uani 1 1 d . . . . .
P3 P 0.54021(3) 0.44634(3) 0.18001(2) 0.01355(9) Uani 1 1 d . . . . .
O1 O 0.77782(10) 0.26113(10) 0.25116(7) 0.0189(3) Uani 1 1 d . . . . .
O2 O 0.95949(10) 0.66742(10) 0.24049(7) 0.0219(3) Uani 1 1 d . . . . .
O3 O 0.58495(10) 0.45052(10) 0.25853(7) 0.0182(2) Uani 1 1 d . . . . .
N1 N 0.66104(11) 0.33743(11) 0.00401(8) 0.0135(3) Uani 1 1 d . . . . .
N2 N 0.84672(11) 0.52805(11) 0.10325(8) 0.0154(3) Uani 1 1 d . . . . .
N3 N 0.71320(11) 0.25015(11) 0.10984(8) 0.0147(3) Uani 1 1 d . . . . .
N4 N 0.57465(11) 0.39172(11) 0.11482(8) 0.0146(3) Uani 1 1 d . . . . .
N5 N 0.79015(13) 0.46781(13) 0.25130(8) 0.0170(3) Uani 1 1 d . . . . .
H5A H 0.806(2) 0.426(2) 0.2686(16) 0.051(8) Uiso 1 1 d . . . . .
H5B H 0.844(2) 0.529(2) 0.2630(14) 0.035(7) Uiso 1 1 d . . . . .
H5C H 0.745(2) 0.4739(19) 0.2666(14) 0.029(6) Uiso 1 1 d . . . . .
C1 C 0.71943(15) 0.42867(14) -0.02377(10) 0.0183(3) Uani 1 1 d . . . . .
H1A H 0.6861 0.4730 -0.0199 0.022 Uiso 1 1 calc R U . . .
H1B H 0.7129 0.4004 -0.0779 0.022 Uiso 1 1 calc R U . . .
C2 C 0.83901(14) 0.49916(14) 0.02225(10) 0.0174(3) Uani 1 1 d . . . . .
H2A H 0.8759 0.4591 0.0117 0.021 Uiso 1 1 calc R U . . .
H2B H 0.8752 0.5658 0.0081 0.021 Uiso 1 1 calc R U . . .
C3 C 0.68377(14) 0.25207(14) -0.02105(10) 0.0177(3) Uani 1 1 d . . . . .
H3A H 0.7612 0.2857 -0.0197 0.021 Uiso 1 1 calc R U . . .
H3B H 0.6383 0.2066 -0.0741 0.021 Uiso 1 1 calc R U . . .
C4 C 0.65986(14) 0.18125(13) 0.02965(10) 0.0171(3) Uani 1 1 d . . . . .
H4A H 0.5802 0.1359 0.0205 0.021 Uiso 1 1 calc R U . . .
H4B H 0.6871 0.1323 0.0175 0.021 Uiso 1 1 calc R U . . .
C5 C 0.54385(14) 0.29468(14) -0.01659(10) 0.0181(3) Uani 1 1 d . . . . .
H5D H 0.5044 0.2210 -0.0124 0.022 Uiso 1 1 calc R U . . .
H5E H 0.5177 0.2891 -0.0700 0.022 Uiso 1 1 calc R U . . .
C6 C 0.51980(14) 0.36846(14) 0.03536(10) 0.0176(3) Uani 1 1 d . . . . .
H6A H 0.5460 0.4371 0.0236 0.021 Uiso 1 1 calc R U . . .
H6B H 0.4402 0.3326 0.0270 0.021 Uiso 1 1 calc R U . . .
C7 C 1.02127(13) 0.73576(14) 0.12411(10) 0.0173(3) Uani 1 1 d . . . . .
C8 C 1.01569(14) 0.82645(14) 0.15464(11) 0.0211(4) Uani 1 1 d . . . . .
H8 H 0.9867 0.8302 0.1961 0.025 Uiso 1 1 calc R U . . .
C9 C 1.05235(15) 0.91114(15) 0.12461(12) 0.0262(4) Uani 1 1 d . . . . .
H9 H 1.0496 0.9731 0.1465 0.031 Uiso 1 1 calc R U . . .
C10 C 1.09267(15) 0.90609(16) 0.06338(12) 0.0266(4) Uani 1 1 d . . . . .
H10 H 1.1166 0.9639 0.0427 0.032 Uiso 1 1 calc R U . . .
C11 C 1.09823(15) 0.81640(16) 0.03201(11) 0.0244(4) Uani 1 1 d . . . . .
H11 H 1.1255 0.8124 -0.0103 0.029 Uiso 1 1 calc R U . . .
C12 C 1.06369(14) 0.73232(15) 0.06284(11) 0.0208(4) Uani 1 1 d . . . . .
H12 H 1.0690 0.6717 0.0419 0.025 Uiso 1 1 calc R U . . .
C13 C 1.05730(14) 0.57789(14) 0.16950(10) 0.0172(3) Uani 1 1 d . . . . .
C14 C 1.16948(15) 0.64980(15) 0.20260(11) 0.0237(4) Uani 1 1 d . . . . .
H14 H 1.1992 0.7258 0.2168 0.028 Uiso 1 1 calc R U . . .
C15 C 1.23804(16) 0.61143(17) 0.21491(11) 0.0265(4) Uani 1 1 d . . . . .
H15 H 1.3142 0.6613 0.2376 0.032 Uiso 1 1 calc R U . . .
C16 C 1.19599(16) 0.50085(17) 0.19424(11) 0.0259(4) Uani 1 1 d . . . . .
H16 H 1.2430 0.4748 0.2032 0.031 Uiso 1 1 calc R U . . .
C17 C 1.08501(17) 0.42833(16) 0.16051(12) 0.0273(4) Uani 1 1 d . . . . .
H17 H 1.0560 0.3524 0.1458 0.033 Uiso 1 1 calc R U . . .
C18 C 1.01612(15) 0.46650(15) 0.14816(11) 0.0221(4) Uani 1 1 d . . . . .
H18 H 0.9401 0.4163 0.1249 0.026 Uiso 1 1 calc R U . . .
C19 C 0.75539(14) 0.09562(14) 0.14069(10) 0.0163(3) Uani 1 1 d . . . . .
C20 C 0.86130(15) 0.12689(15) 0.17778(11) 0.0205(4) Uani 1 1 d . . . . .
H20 H 0.9045 0.1909 0.2207 0.025 Uiso 1 1 calc R U . . .
C21 C 0.90386(15) 0.06480(16) 0.15212(12) 0.0242(4) Uani 1 1 d . . . . .
H21 H 0.9759 0.0865 0.1778 0.029 Uiso 1 1 calc R U . . .
C22 C 0.84163(15) -0.02860(15) 0.08916(11) 0.0228(4) Uani 1 1 d . . . . .
H22 H 0.8714 -0.0701 0.0713 0.027 Uiso 1 1 calc R U . . .
C23 C 0.73603(15) -0.06108(14) 0.05242(11) 0.0209(4) Uani 1 1 d . . . . .
H23 H 0.6931 -0.1251 0.0095 0.025 Uiso 1 1 calc R U . . .
C24 C 0.69290(14) 0.00001(14) 0.07838(11) 0.0189(3) Uani 1 1 d . . . . .
H24 H 0.6200 -0.0234 0.0535 0.023 Uiso 1 1 calc R U . . .
C25 C 0.57004(13) 0.10046(13) 0.16987(9) 0.0156(3) Uani 1 1 d . . . . .
C26 C 0.53989(14) 0.01286(14) 0.19740(10) 0.0180(3) Uani 1 1 d . . . . .
H26 H 0.5917 -0.0055 0.2130 0.022 Uiso 1 1 calc R U . . .
C27 C 0.43457(15) -0.04760(14) 0.20206(10) 0.0196(4) Uani 1 1 d . . . . .
H27 H 0.4152 -0.1062 0.2216 0.024 Uiso 1 1 calc R U . . .
C28 C 0.35812(15) -0.02259(15) 0.17828(10) 0.0208(4) Uani 1 1 d . . . . .
H28 H 0.2860 -0.0645 0.1809 0.025 Uiso 1 1 calc R U . . .
C29 C 0.38692(15) 0.06383(15) 0.15065(11) 0.0211(4) Uani 1 1 d . . . . .
H29 H 0.3343 0.0809 0.1343 0.025 Uiso 1 1 calc R U . . .
C30 C 0.49263(14) 0.12580(14) 0.14676(10) 0.0188(3) Uani 1 1 d . . . . .
H30 H 0.5120 0.1854 0.1283 0.023 Uiso 1 1 calc R U . . .
C31 C 0.39194(14) 0.37092(14) 0.15391(10) 0.0165(3) Uani 1 1 d . . . . .
C32 C 0.34037(15) 0.29583(15) 0.19010(11) 0.0217(4) Uani 1 1 d . . . . .
H32 H 0.3823 0.2929 0.2324 0.026 Uiso 1 1 calc R U . . .
C33 C 0.22780(16) 0.22516(16) 0.16454(12) 0.0279(4) Uani 1 1 d . . . . .
H33 H 0.1933 0.1748 0.1899 0.033 Uiso 1 1 calc R U . . .
C34 C 0.16556(15) 0.22754(16) 0.10241(12) 0.0259(4) Uani 1 1 d . . . . .
H34 H 0.0889 0.1778 0.0845 0.031 Uiso 1 1 calc R U . . .
C35 C 0.21527(15) 0.30247(16) 0.06661(11) 0.0244(4) Uani 1 1 d . . . . .
H35 H 0.1728 0.3049 0.0244 0.029 Uiso 1 1 calc R U . . .
C36 C 0.32774(15) 0.37441(15) 0.09255(11) 0.0210(4) Uani 1 1 d . . . . .
H36 H 0.3614 0.4266 0.0683 0.025 Uiso 1 1 calc R U . . .
C37 C 0.58313(14) 0.58405(13) 0.18092(10) 0.0161(3) Uani 1 1 d . . . . .
C38 C 0.54529(15) 0.64311(15) 0.22029(10) 0.0205(4) Uani 1 1 d . . . . .
H38 H 0.4890 0.6084 0.2422 0.025 Uiso 1 1 calc R U . . .
C39 C 0.58938(16) 0.75215(15) 0.22760(11) 0.0242(4) Uani 1 1 d . . . . .
H39 H 0.5638 0.7917 0.2551 0.029 Uiso 1 1 calc R U . . .
C40 C 0.67056(16) 0.80341(15) 0.19496(11) 0.0234(4) Uani 1 1 d . . . . .
H40 H 0.7003 0.8778 0.1998 0.028 Uiso 1 1 calc R U . . .
C41 C 0.70810(15) 0.74549(15) 0.15526(11) 0.0221(4) Uani 1 1 d . . . . .
H41 H 0.7632 0.7802 0.1324 0.027 Uiso 1 1 calc R U . . .
C42 C 0.66547(14) 0.63685(14) 0.14867(10) 0.0187(3) Uani 1 1 d . . . . .
H42 H 0.6925 0.5982 0.1220 0.022 Uiso 1 1 calc R U . . .
K1 K 0.26921(3) 0.10785(3) 0.53348(2) 0.01886(8) Uani 1 1 d . . . . .
O4 O 0.13627(12) 0.02442(13) 0.62348(9) 0.0345(3) Uani 1 1 d . . . . .
O5 O 0.15210(11) 0.20383(12) 0.58389(8) 0.0281(3) Uani 1 1 d . . . . .
O6 O 0.43488(12) 0.06309(12) 0.56945(8) 0.0299(3) Uani 1 1 d . . . . .
O7 O 0.48992(11) 0.28055(12) 0.59340(8) 0.0284(3) Uani 1 1 d . . . . .
O8 O 0.17142(11) -0.07324(11) 0.39958(8) 0.0254(3) Uani 1 1 d . . . . .
O9 O 0.26867(11) 0.13603(11) 0.39066(7) 0.0262(3) Uani 1 1 d . . . . .
N6 N 0.20788(15) -0.10939(14) 0.54569(10) 0.0322(4) Uani 1 1 d . . . . .
N7 N 0.32890(14) 0.32140(13) 0.51858(10) 0.0264(4) Uani 1 1 d . . . . .
C43 C 0.1662(3) -0.1212(2) 0.61170(15) 0.0505(7) Uani 1 1 d . . . . .
H43A H 0.2287 -0.0776 0.6586 0.061 Uiso 1 1 calc R U . . .
H43B H 0.1311 -0.1982 0.6093 0.061 Uiso 1 1 calc R U . . .
C44 C 0.0859(2) -0.0869(2) 0.61716(16) 0.0498(7) Uani 1 1 d . . . . .
H44A H 0.0217 -0.1312 0.5713 0.060 Uiso 1 1 calc R U . . .
H44B H 0.0607 -0.0984 0.6622 0.060 Uiso 1 1 calc R U . . .
C45 C 0.0670(2) 0.0638(2) 0.63641(15) 0.0458(6) Uani 1 1 d . . . . .
H45A H 0.0424 0.0478 0.6809 0.055 Uiso 1 1 calc R U . . .
H45B H 0.0017 0.0264 0.5916 0.055 Uiso 1 1 calc R U . . .
C46 C 0.1252(2) 0.1822(2) 0.65043(12) 0.0393(6) Uani 1 1 d . . . . .
H46A H 0.0784 0.2098 0.6635 0.047 Uiso 1 1 calc R U . . .
H46B H 0.1925 0.2196 0.6937 0.047 Uiso 1 1 calc R U . . .
C47 C 0.20350(19) 0.31757(18) 0.59538(14) 0.0382(5) Uani 1 1 d . . . . .
H47A H 0.2662 0.3588 0.6422 0.046 Uiso 1 1 calc R U . . .
H47B H 0.1512 0.3405 0.6016 0.046 Uiso 1 1 calc R U . . .
C48 C 0.24174(19) 0.34112(18) 0.52871(15) 0.0374(5) Uani 1 1 d . . . . .
H48A H 0.1788 0.2958 0.4821 0.045 Uiso 1 1 calc R U . . .
H48B H 0.2683 0.4181 0.5342 0.045 Uiso 1 1 calc R U . . .
C49 C 0.3022(2) -0.12135(19) 0.55515(15) 0.0454(6) Uani 1 1 d . . . . .
H49A H 0.3105 -0.1439 0.5045 0.054 Uiso 1 1 calc R U . . .
H49B H 0.2883 -0.1797 0.5776 0.054 Uiso 1 1 calc R U . . .
C50 C 0.4068(2) -0.01876(19) 0.60493(14) 0.0387(5) Uani 1 1 d . . . . .
H50A H 0.3981 0.0068 0.6548 0.046 Uiso 1 1 calc R U . . .
H50B H 0.4660 -0.0335 0.6137 0.046 Uiso 1 1 calc R U . . .
C51 C 0.54022(17) 0.1551(2) 0.61071(13) 0.0350(5) Uani 1 1 d . . . . .
H51A H 0.5956 0.1358 0.6068 0.042 Uiso 1 1 calc R U . . .
H51B H 0.5449 0.1782 0.6650 0.042 Uiso 1 1 calc R U . . .
C52 C 0.56288(18) 0.2463(2) 0.57997(14) 0.0366(5) Uani 1 1 d . . . . .
H52A H 0.6391 0.3075 0.6053 0.044 Uiso 1 1 calc R U . . .
H52B H 0.5528 0.2219 0.5247 0.044 Uiso 1 1 calc R U . . .
C53 C 0.52153(17) 0.38120(17) 0.58030(13) 0.0335(5) Uani 1 1 d . . . . .
H53A H 0.5378 0.3784 0.5311 0.040 Uiso 1 1 calc R U . . .
H53B H 0.5883 0.4407 0.6209 0.040 Uiso 1 1 calc R U . . .
C54 C 0.43127(17) 0.40328(16) 0.57919(13) 0.0316(5) Uani 1 1 d . . . . .
H54A H 0.4165 0.4068 0.6289 0.038 Uiso 1 1 calc R U . . .
H54B H 0.4563 0.4752 0.5729 0.038 Uiso 1 1 calc R U . . .
C55 C 0.12120(19) -0.19072(17) 0.47523(13) 0.0373(5) Uani 1 1 d . . . . .
H55A H 0.0552 -0.1874 0.4743 0.045 Uiso 1 1 calc R U . . .
H55B H 0.1029 -0.2639 0.4760 0.045 Uiso 1 1 calc R U . . .
C56 C 0.15035(19) -0.17631(16) 0.40370(13) 0.0340(5) Uani 1 1 d . . . . .
H56A H 0.2158 -0.1802 0.4034 0.041 Uiso 1 1 calc R U . . .
H56B H 0.0896 -0.2352 0.3589 0.041 Uiso 1 1 calc R U . . .
C57 C 0.21818(18) -0.04755(18) 0.34037(11) 0.0304(4) Uani 1 1 d . . . . .
H57A H 0.1791 -0.1122 0.2940 0.036 Uiso 1 1 calc R U . . .
H57B H 0.2955 -0.0257 0.3559 0.036 Uiso 1 1 calc R U . . .
C58 C 0.21033(17) 0.04299(17) 0.32413(11) 0.0281(4) Uani 1 1 d . . . . .
H58A H 0.2413 0.0604 0.2822 0.034 Uiso 1 1 calc R U . . .
H58B H 0.1329 0.0209 0.3083 0.034 Uiso 1 1 calc R U . . .
C59 C 0.2589(2) 0.22266(18) 0.37919(12) 0.0353(5) Uani 1 1 d . . . . .
H59A H 0.1847 0.2069 0.3778 0.042 Uiso 1 1 calc R U . . .
H59B H 0.2708 0.2313 0.3301 0.042 Uiso 1 1 calc R U . . .
C60 C 0.3426(2) 0.32569(17) 0.44345(13) 0.0358(5) Uani 1 1 d . . . . .
H60A H 0.4161 0.3406 0.4437 0.043 Uiso 1 1 calc R U . . .
H60B H 0.3382 0.3868 0.4340 0.043 Uiso 1 1 calc R U . . .
Cl1 Cl 0.49999(5) 0.21824(5) 0.35973(3) 0.03943(13) Uani 1 1 d . . . . .
Cl2 Cl 0.72828(5) 0.38614(4) 0.43372(4) 0.04692(16) Uani 1 1 d . . . . .
C61 C 0.62559(19) 0.3047(2) 0.34591(13) 0.0343(5) Uani 1 1 d . . . . .
H61A H 0.6470 0.2605 0.3142 0.041 Uiso 1 1 calc R U . . .
H61B H 0.6174 0.3518 0.3186 0.041 Uiso 1 1 calc R U . . .
Cl3 Cl 1.10539(6) 0.36674(7) 0.34621(5) 0.0707(2) Uani 1 1 d . . . . .
Cl4A Cl 1.02811(15) 0.49303(15) 0.42110(8) 0.0879(5) Uani 0.58 1 d . . P A 1
Cl4B Cl 1.0795(2) 0.54893(17) 0.36226(15) 0.0804(6) Uani 0.42 1 d . . P B 2
C62B C 1.0164(8) 0.4212(8) 0.3692(6) 0.060(2) Uiso 0.35 1 d . . P B 2
H62A H 0.9423 0.3747 0.3327 0.072 Uiso 0.35 1 calc R U P B 2
H62B H 1.0107 0.4239 0.4212 0.072 Uiso 0.35 1 calc R U P B 2
C62 C 1.0313(3) 0.4292(3) 0.3320(2) 0.0366(8) Uiso 0.65 1 d . . P A 1
H62C H 0.9561 0.3741 0.2989 0.044 Uiso 0.65 1 calc R U P A 1
H62D H 1.0663 0.4837 0.3067 0.044 Uiso 0.65 1 calc R U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 2.1044(14) . ?
Fe1 N3 2.1099(14) . ?
Fe1 N2 2.1116(14) . ?
Fe1 N5 2.1428(15) . ?
Fe1 N1 2.2196(14) . ?
P1 O1 1.4963(13) . ?
P1 N3 1.6129(15) . ?
P1 C19 1.8242(17) . ?
P1 C25 1.8264(17) . ?
P2 O2 1.4937(13) . ?
P2 N2 1.6084(14) . ?
P2 C7 1.8226(18) . ?
P2 C13 1.8235(18) . ?
P3 O3 1.4976(13) . ?
P3 N4 1.6111(14) . ?
P3 C31 1.8216(17) . ?
P3 C37 1.8239(17) . ?
N1 C5 1.465(2) . ?
N1 C3 1.467(2) . ?
N1 C1 1.470(2) . ?
N2 C2 1.467(2) . ?
N3 C4 1.471(2) . ?
N4 C6 1.466(2) . ?
C1 C2 1.519(2) . ?
C3 C4 1.519(2) . ?
C5 C6 1.523(2) . ?
C7 C12 1.397(3) . ?
C7 C8 1.398(2) . ?
C8 C9 1.389(3) . ?
C9 C10 1.380(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.392(3) . ?
C13 C14 1.396(3) . ?
C13 C18 1.397(2) . ?
C14 C15 1.387(3) . ?
C15 C16 1.385(3) . ?
C16 C17 1.386(3) . ?
C17 C18 1.389(3) . ?
C19 C20 1.396(2) . ?
C19 C24 1.399(2) . ?
C20 C21 1.392(3) . ?
C21 C22 1.389(3) . ?
C22 C23 1.385(3) . ?
C23 C24 1.389(2) . ?
C25 C30 1.395(2) . ?
C25 C26 1.398(2) . ?
C26 C27 1.392(2) . ?
C27 C28 1.382(3) . ?
C28 C29 1.386(3) . ?
C29 C30 1.394(2) . ?
C31 C32 1.394(2) . ?
C31 C36 1.399(3) . ?
C32 C33 1.391(3) . ?
C33 C34 1.386(3) . ?
C34 C35 1.381(3) . ?
C35 C36 1.392(3) . ?
C37 C42 1.398(2) . ?
C37 C38 1.398(2) . ?
C38 C39 1.391(3) . ?
C39 C40 1.387(3) . ?
C40 C41 1.386(3) . ?
C41 C42 1.390(2) . ?
K1 O4 2.7892(15) . ?
K1 O9 2.8062(14) . ?
K1 O7 2.8287(14) . ?
K1 O8 2.8299(13) . ?
K1 O6 2.8345(14) . ?
K1 O5 2.8619(14) . ?
K1 N7 2.9473(17) . ?
K1 N6 2.9765(18) . ?
O4 C44 1.418(3) . ?
O4 C45 1.423(3) . ?
O5 C46 1.424(3) . ?
O5 C47 1.429(3) . ?
O6 C51 1.418(3) . ?
O6 C50 1.427(3) . ?
O7 C52 1.422(3) . ?
O7 C53 1.426(3) . ?
O8 C57 1.422(3) . ?
O8 C56 1.431(2) . ?
O9 C59 1.417(3) . ?
O9 C58 1.423(2) . ?
N6 C49 1.466(3) . ?
N6 C55 1.473(3) . ?
N6 C43 1.474(3) . ?
N7 C60 1.470(3) . ?
N7 C48 1.473(3) . ?
N7 C54 1.473(3) . ?
C43 C44 1.501(4) . ?
C45 C46 1.478(4) . ?
C47 C48 1.492(4) . ?
C49 C50 1.505(3) . ?
C51 C52 1.495(3) . ?
C53 C54 1.507(3) . ?
C55 C56 1.501(3) . ?
C57 C58 1.492(3) . ?
C59 C60 1.509(3) . ?
Cl1 C61 1.766(2) . ?
Cl2 C61 1.764(3) . ?
Cl3 C62 1.760(4) . ?
Cl3 C62B 1.896(9) . ?
Cl4A C62 1.768(4) . ?
Cl4B C62B 1.710(10) . ?

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
N4 Fe1 N3 115.17(5) . . ?
N4 Fe1 N2 115.67(6) . . ?
N3 Fe1 N2 120.30(6) . . ?
N4 Fe1 N5 100.77(6) . . ?
N3 Fe1 N5 101.31(6) . . ?
N2 Fe1 N5 97.95(6) . . ?
N4 Fe1 N1 79.92(5) . . ?
N3 Fe1 N1 80.26(5) . . ?
N2 Fe1 N1 79.83(5) . . ?
N5 Fe1 N1 177.74(6) . . ?
O1 P1 N3 115.22(7) . . ?
O1 P1 C19 109.36(8) . . ?
N3 P1 C19 108.56(8) . . ?
O1 P1 C25 109.07(8) . . ?
N3 P1 C25 109.61(8) . . ?
C19 P1 C25 104.48(8) . . ?
O2 P2 N2 115.19(7) . . ?
O2 P2 C7 108.81(8) . . ?
N2 P2 C7 108.92(8) . . ?
O2 P2 C13 108.80(8) . . ?
N2 P2 C13 109.39(8) . . ?
C7 P2 C13 105.28(8) . . ?
O3 P3 N4 115.01(7) . . ?
O3 P3 C31 109.38(8) . . ?
N4 P3 C31 107.97(8) . . ?
O3 P3 C37 108.64(7) . . ?
N4 P3 C37 109.36(8) . . ?
C31 P3 C37 106.11(8) . . ?
C5 N1 C3 111.90(13) . . ?
C5 N1 C1 111.63(13) . . ?
C3 N1 C1 111.71(13) . . ?
C5 N1 Fe1 107.45(10) . . ?
C3 N1 Fe1 106.52(10) . . ?
C1 N1 Fe1 107.29(10) . . ?
C2 N2 P2 117.93(11) . . ?
C2 N2 Fe1 112.70(10) . . ?
P2 N2 Fe1 124.90(8) . . ?
C4 N3 P1 116.41(11) . . ?
C4 N3 Fe1 112.82(10) . . ?
P1 N3 Fe1 125.90(8) . . ?
C6 N4 P3 117.91(11) . . ?
C6 N4 Fe1 113.18(10) . . ?
P3 N4 Fe1 125.19(8) . . ?
N1 C1 C2 110.70(14) . . ?
N2 C2 C1 108.64(14) . . ?
N1 C3 C4 110.91(14) . . ?
N3 C4 C3 109.69(13) . . ?
N1 C5 C6 110.62(14) . . ?
N4 C6 C5 109.45(14) . . ?
C12 C7 C8 118.49(17) . . ?
C12 C7 P2 123.94(13) . . ?
C8 C7 P2 117.39(14) . . ?
C9 C8 C7 120.33(18) . . ?
C10 C9 C8 120.63(18) . . ?
C9 C10 C11 119.85(18) . . ?
C10 C11 C12 119.76(18) . . ?
C11 C12 C7 120.91(17) . . ?
C14 C13 C18 118.38(17) . . ?
C14 C13 P2 122.10(14) . . ?
C18 C13 P2 119.20(13) . . ?
C15 C14 C13 120.71(18) . . ?
C16 C15 C14 120.30(18) . . ?
C15 C16 C17 119.75(18) . . ?
C16 C17 C18 120.08(18) . . ?
C17 C18 C13 120.77(17) . . ?
C20 C19 C24 118.59(16) . . ?
C20 C19 P1 117.65(13) . . ?
C24 C19 P1 123.54(13) . . ?
C21 C20 C19 120.35(17) . . ?
C22 C21 C20 120.36(17) . . ?
C23 C22 C21 119.80(17) . . ?
C22 C23 C24 119.99(17) . . ?
C23 C24 C19 120.89(16) . . ?
C30 C25 C26 118.87(16) . . ?
C30 C25 P1 119.62(13) . . ?
C26 C25 P1 121.30(13) . . ?
C27 C26 C25 120.53(16) . . ?
C28 C27 C26 120.18(17) . . ?
C27 C28 C29 119.83(17) . . ?
C28 C29 C30 120.41(17) . . ?
C29 C30 C25 120.18(16) . . ?
C32 C31 C36 118.50(16) . . ?
C32 C31 P3 118.20(13) . . ?
C36 C31 P3 122.72(13) . . ?
C33 C32 C31 120.28(17) . . ?
C34 C33 C32 120.58(18) . . ?
C35 C34 C33 119.82(18) . . ?
C34 C35 C36 119.87(18) . . ?
C35 C36 C31 120.91(17) . . ?
C42 C37 C38 118.52(16) . . ?
C42 C37 P3 119.06(13) . . ?
C38 C37 P3 122.02(13) . . ?
C39 C38 C37 120.57(17) . . ?
C40 C39 C38 120.34(17) . . ?
C41 C40 C39 119.61(17) . . ?
C40 C41 C42 120.34(17) . . ?
C41 C42 C37 120.60(17) . . ?
O4 K1 O9 143.91(5) . . ?
O4 K1 O7 123.52(5) . . ?
O9 K1 O7 89.60(4) . . ?
O4 K1 O8 101.80(5) . . ?
O9 K1 O8 59.22(4) . . ?
O7 K1 O8 128.11(4) . . ?
O4 K1 O6 104.38(5) . . ?
O9 K1 O6 104.76(4) . . ?
O7 K1 O6 60.21(4) . . ?
O8 K1 O6 87.01(4) . . ?
O4 K1 O5 60.05(5) . . ?
O9 K1 O5 101.46(4) . . ?
O7 K1 O5 103.86(4) . . ?
O8 K1 O5 121.22(4) . . ?
O6 K1 O5 148.85(4) . . ?
O4 K1 N7 120.05(5) . . ?
O9 K1 N7 60.52(4) . . ?
O7 K1 N7 61.11(5) . . ?
O8 K1 N7 118.51(5) . . ?
O6 K1 N7 119.21(5) . . ?
O5 K1 N7 61.41(5) . . ?
O4 K1 N6 60.59(5) . . ?
O9 K1 N6 118.52(5) . . ?
O7 K1 N6 119.29(5) . . ?
O8 K1 N6 60.53(5) . . ?
O6 K1 N6 60.93(5) . . ?
O5 K1 N6 119.03(5) . . ?
N7 K1 N6 179.04(5) . . ?
C44 O4 C45 111.54(19) . . ?
C44 O4 K1 120.45(14) . . ?
C45 O4 K1 117.11(13) . . ?
C46 O5 C47 109.81(17) . . ?
C46 O5 K1 111.58(12) . . ?
C47 O5 K1 115.37(12) . . ?
C51 O6 C50 110.45(16) . . ?
C51 O6 K1 115.42(12) . . ?
C50 O6 K1 113.42(13) . . ?
C52 O7 C53 111.66(16) . . ?
C52 O7 K1 112.42(13) . . ?
C53 O7 K1 119.42(12) . . ?
C57 O8 C56 111.39(16) . . ?
C57 O8 K1 112.69(11) . . ?
C56 O8 K1 120.43(11) . . ?
C59 O9 C58 111.42(15) . . ?
C59 O9 K1 117.41(12) . . ?
C58 O9 K1 119.16(11) . . ?
C49 N6 C55 110.82(18) . . ?
C49 N6 C43 109.60(19) . . ?
C55 N6 C43 110.0(2) . . ?
C49 N6 K1 110.77(14) . . ?
C55 N6 K1 106.84(12) . . ?
C43 N6 K1 108.76(14) . . ?
C60 N7 C48 108.86(18) . . ?
C60 N7 C54 110.69(17) . . ?
C48 N7 C54 110.01(17) . . ?
C60 N7 K1 111.34(12) . . ?
C48 N7 K1 108.78(12) . . ?
C54 N7 K1 107.13(12) . . ?
N6 C43 C44 114.5(2) . . ?
O4 C44 C43 109.3(2) . . ?
O4 C45 C46 110.48(19) . . ?
O5 C46 C45 109.26(19) . . ?
O5 C47 C48 109.48(17) . . ?
N7 C48 C47 114.78(19) . . ?
N6 C49 C50 113.18(19) . . ?
O6 C50 C49 109.94(18) . . ?
O6 C51 C52 110.24(17) . . ?
O7 C52 C51 108.84(17) . . ?
O7 C53 C54 110.03(16) . . ?
N7 C54 C53 114.07(17) . . ?
N6 C55 C56 114.28(19) . . ?
O8 C56 C55 109.52(17) . . ?
O8 C57 C58 109.28(16) . . ?
O9 C58 C57 109.33(16) . . ?
O9 C59 C60 108.89(17) . . ?
N7 C60 C59 113.65(17) . . ?
Cl2 C61 Cl1 110.80(12) . . ?
Cl4B C62B Cl3 105.5(5) . . ?
Cl3 C62 Cl4A 109.0(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A O1 0.86(3) 2.23(3) 2.988(2) 148(3) .
N5 H5B O2 0.82(3) 2.12(3) 2.884(2) 155(2) .
N5 H5C O3 0.80(3) 2.17(3) 2.922(2) 156(2) .

_refine_diff_density_max         0.912
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.059


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, pentane'
####################################################################### 
# 
# 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_asb583_sq
_database_code_depnum_ccdc_archive 'CCDC 2053481'
loop_
_audit_author_name
_audit_author_address
'Joseph W. Ziller'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2021-01-02 deposited with the CCDC.	2021-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H49 Fe K N5 O3 P3'
_chemical_formula_weight         943.79

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   14.8454(10)
_cell_length_b                   17.4775(11)
_cell_length_c                   19.4608(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5049.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9530
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.10

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.186
_exptl_absorpt_coefficient_mu    0.520
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
   61273 Corrected reflections written to file asb583s.hkl 
 Estimated minimum and maximum transmission:  0.6837  0.7457 
 The ratio (0.9169) of these values is more reliable than their absolute values! 
 Additional spherical absorption correction applied with mu*r =  0.2000 
 Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61149
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.566
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12304
_reflns_number_gt                10451
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
A black crystal of approximate dimensions 0.186 x 0.223 x 0.323 mm was 
mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer.  The APEX2 program package was used to determine the 
unit-cell parameters and for data collection (25 sec/frame scan time 
for a sphere of diffraction data).  The raw frame data was processed 
using SAINT and SADABS to yield the reflection data file. Subsequent 
calculations were carried out using the SHELXTL program package. The 
diffraction symmetry was mmm and the systematic absences were 
consistent with the orthorhombic space group P212121 that was later 
determined to be correct.

The structure was solved by direct methods and refined on F2 by 
full-matrix least-squares techniques. The analytical scattering factors 
for neutral atoms were used throughout the analysis.  The amide hydrogen 
atoms (H5) were located from a difference-Fourier map and refined 
(x,y,z and Uiso) with fixed length.   The remaining hydrogen atoms were 
included using a riding model.  Disordered atoms were included as 
isotropic atoms using multiple components with partial site-occupancy 
factors.

Least-squares analysis yielded wR2 = 0.0994 and Goof = 1.036 for 550 
variables refined against 12304 data (0.75 Å), R1 = 0.0426 for those 
10451 data  with I > 2.0sigma(I).  The structure was refined as a 
two-component twin.  The absolute structure was assigned by refinement 
of the Flack parameter. There were several high residuals present in 
the final difference-Fourier map.  It was not possible to determine the 
nature of the residuals although it was probable that dichloromethane 
was present.  The SQUEEZE routine in the PLATON program package was 
used to account for the electrons in the solvent accessible voids.     
;

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+2.3859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.011(17)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12304
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0945
_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

# start Validation Reply Form
_vrf_PLAT201_asb583_sq           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: Disordered atoms were included as isotropic atoms using 
multiple components with partial site-occupancy factors.
;
# end Validation Reply Form

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 0.26532(3) 0.62702(3) 0.64684(2) 0.01925(11) Uani 1 1 d . . . . .
K1 K 0.57569(6) 0.75350(5) 0.46828(4) 0.0331(2) Uani 1 1 d . . . . .
P1 P 0.47088(6) 0.68611(7) 0.64426(6) 0.0344(2) Uani 1 1 d . . . . .
P2 P 0.08498(6) 0.68408(5) 0.72412(5) 0.02138(19) Uani 1 1 d . . . . .
P3 P 0.16855(7) 0.55626(6) 0.50984(5) 0.0249(2) Uani 1 1 d . . . . .
O1 O 0.4915(2) 0.69578(19) 0.56986(15) 0.0426(7) Uani 1 1 d . . . . .
O2 O 0.06421(16) 0.72789(15) 0.66080(13) 0.0273(6) Uani 1 1 d . . . . .
O3 O 0.0850(2) 0.60230(17) 0.50212(15) 0.0388(7) Uani 1 1 d . . . . .
N1 N 0.27980(19) 0.51452(17) 0.71681(15) 0.0235(6) Uani 1 1 d . . . . .
N2 N 0.3993(2) 0.6207(2) 0.66705(17) 0.0321(8) Uani 1 1 d . . . . .
N3 N 0.18832(18) 0.65297(17) 0.72815(14) 0.0197(6) Uani 1 1 d . . . . .
N4 N 0.2125(2) 0.54360(17) 0.58555(15) 0.0218(6) Uani 1 1 d . . . . .
N5 N 0.2728(2) 0.70961(17) 0.57972(16) 0.0237(6) Uani 1 1 d . . . . .
H5 H 0.305(2) 0.691(2) 0.5475(19) 0.015(9) Uiso 1 1 d . . . . .
C1 C 0.3758(3) 0.5086(3) 0.7368(2) 0.0393(11) Uani 1 1 d . . . . .
H1A H 0.3924 0.4544 0.7443 0.047 Uiso 1 1 calc R U . . .
H1B H 0.3867 0.5372 0.7799 0.047 Uiso 1 1 calc R U . . .
C2 C 0.4318(3) 0.5421(3) 0.6792(3) 0.0442(12) Uani 1 1 d . . . . .
H2A H 0.4962 0.5428 0.6923 0.053 Uiso 1 1 calc R U . . .
H2B H 0.4251 0.5110 0.6370 0.053 Uiso 1 1 calc R U . . .
C3 C 0.2212(2) 0.5263(2) 0.77679(18) 0.0240(7) Uani 1 1 d . . . . .
H3A H 0.2465 0.4997 0.8173 0.029 Uiso 1 1 calc R U . . .
H3B H 0.1605 0.5053 0.7675 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2151(2) 0.6114(2) 0.79064(17) 0.0239(8) Uani 1 1 d . . . . .
H4A H 0.1704 0.6209 0.8274 0.029 Uiso 1 1 calc R U . . .
H4B H 0.2742 0.6304 0.8067 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2495(3) 0.4507(2) 0.67374(19) 0.0291(8) Uani 1 1 d . . . . .
H5A H 0.2264 0.4087 0.7029 0.035 Uiso 1 1 calc R U . . .
H5B H 0.3004 0.4309 0.6461 0.035 Uiso 1 1 calc R U . . .
C6 C 0.1758(3) 0.4796(2) 0.62690(18) 0.0267(8) Uani 1 1 d . . . . .
H6A H 0.1550 0.4380 0.5963 0.032 Uiso 1 1 calc R U . . .
H6B H 0.1238 0.4975 0.6545 0.032 Uiso 1 1 calc R U . . .
C7B C 0.5767(6) 0.6559(5) 0.6823(5) 0.025(2) Uiso 0.5 1 d . . P A 2
C7 C 0.5765(6) 0.6775(6) 0.6952(5) 0.028(2) Uiso 0.5 1 d . . P A 1
C8 C 0.6542(7) 0.6548(6) 0.6597(6) 0.043(3) Uiso 0.5 1 d . . P A 1
H8 H 0.6525 0.6512 0.6110 0.051 Uiso 0.5 1 calc R U P A 1
C8B C 0.6448(7) 0.6336(6) 0.6461(6) 0.037(2) Uiso 0.5 1 d . . P A 2
H8B H 0.6376 0.6285 0.5978 0.045 Uiso 0.5 1 calc R U P A 2
C9B C 0.7279(8) 0.6166(7) 0.6749(6) 0.050(3) Uiso 0.5 1 d . . P A 2
H9B H 0.7755 0.5978 0.6470 0.060 Uiso 0.5 1 calc R U P A 2
C9 C 0.7344(9) 0.6374(7) 0.6943(7) 0.057(3) Uiso 0.5 1 d . . P A 1
H9 H 0.7866 0.6220 0.6696 0.068 Uiso 0.5 1 calc R U P A 1
C10B C 0.7405(5) 0.6271(4) 0.7431(4) 0.0326(16) Uiso 0.6 1 d . . P A 2
H10B H 0.7982 0.6369 0.7623 0.039 Uiso 0.6 1 calc R U P A 2
C10 C 0.7359(10) 0.6434(8) 0.7675(7) 0.046(3) Uiso 0.4 1 d . . P A 1
H10 H 0.7848 0.6263 0.7949 0.055 Uiso 0.4 1 calc R U P A 1
C11B C 0.6594(14) 0.6221(13) 0.7851(11) 0.067(5) Uiso 0.3 1 d . . P A 2
H11B H 0.6620 0.6069 0.8319 0.080 Uiso 0.3 1 calc R U P A 2
C11 C 0.6737(6) 0.6702(5) 0.7894(5) 0.063(2) Uiso 0.7 1 d . . P A 1
H11 H 0.6770 0.6823 0.8369 0.075 Uiso 0.7 1 calc R U P A 1
C12B C 0.5778(12) 0.6407(10) 0.7536(8) 0.047(4) Uiso 0.3 1 d . . P A 2
H12B H 0.5238 0.6431 0.7797 0.057 Uiso 0.3 1 calc R U P A 2
C12 C 0.5904(5) 0.6890(5) 0.7572(4) 0.0503(17) Uiso 0.7 1 d . . P A 1
H12 H 0.5438 0.7112 0.7841 0.060 Uiso 0.7 1 calc R U P A 1
C13 C 0.4337(3) 0.7748(2) 0.6823(2) 0.0331(9) Uani 1 1 d . . . . .
C14 C 0.4600(3) 0.8445(3) 0.6531(2) 0.0379(10) Uani 1 1 d . . . . .
H14 H 0.4927 0.8450 0.6112 0.046 Uiso 1 1 calc R U . . .
C15 C 0.4382(3) 0.9130(3) 0.6854(2) 0.0439(11) Uani 1 1 d . . . . .
H15 H 0.4568 0.9600 0.6653 0.053 Uiso 1 1 calc R U . . .
C16 C 0.3903(4) 0.9139(3) 0.7459(3) 0.0486(12) Uani 1 1 d . . . . .
H16 H 0.3753 0.9610 0.7674 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3643(3) 0.8449(3) 0.7749(3) 0.0490(13) Uani 1 1 d . . . . .
H17 H 0.3317 0.8446 0.8169 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3853(3) 0.7767(3) 0.7433(2) 0.0384(11) Uani 1 1 d . . . . .
H18 H 0.3662 0.7300 0.7637 0.046 Uiso 1 1 calc R U . . .
C19 C 0.0635(3) 0.7407(2) 0.80037(19) 0.0310(9) Uani 1 1 d . . . . .
C20 C 0.1335(4) 0.7737(2) 0.8369(2) 0.0414(11) Uani 1 1 d . . . . .
H20 H 0.1954 0.7688 0.8253 0.050 Uiso 0.5 1 calc R U P B 1
C21 C 0.0991(8) 0.8172(6) 0.8959(5) 0.034(2) Uiso 0.5 1 d . . P C 1
H21 H 0.1419 0.8393 0.9264 0.041 Uiso 0.5 1 calc R U P C 1
C21B C 0.1355(8) 0.8228(6) 0.8924(5) 0.040(2) Uiso 0.5 1 d . . P C 2
H21B H 0.1882 0.8450 0.9115 0.048 Uiso 0.5 1 calc R U P C 2
C22B C 0.0476(8) 0.8346(6) 0.9161(5) 0.039(2) Uiso 0.5 1 d . . P C 2
H22B H 0.0397 0.8656 0.9557 0.047 Uiso 0.5 1 calc R U P C 2
C22 C 0.0071(8) 0.8283(6) 0.9104(5) 0.035(2) Uiso 0.5 1 d . . P C 1
H22 H -0.0101 0.8586 0.9487 0.042 Uiso 0.5 1 calc R U P C 1
C23B C -0.0295(8) 0.8039(6) 0.8853(5) 0.036(2) Uiso 0.5 1 d . . P C 2
H23B H -0.0865 0.8147 0.9053 0.043 Uiso 0.5 1 calc R U P C 2
C23 C -0.0587(8) 0.7955(5) 0.8693(5) 0.037(2) Uiso 0.5 1 d . . P C 1
H23 H -0.1214 0.8032 0.8762 0.045 Uiso 0.5 1 calc R U P C 1
C24 C -0.0262(3) 0.7533(3) 0.8205(2) 0.0490(13) Uani 1 1 d . . . . .
H24 H -0.0700 0.7267 0.7942 0.059 Uiso 0.5 1 calc R U P C 1
C25 C 0.0083(2) 0.6034(2) 0.73141(19) 0.0255(8) Uani 1 1 d . . . . .
C26 C -0.0075(3) 0.5661(2) 0.7938(2) 0.0319(9) Uani 1 1 d . . . . .
H26 H 0.0151 0.5871 0.8354 0.038 Uiso 1 1 calc R U . . .
C27 C -0.0564(3) 0.4979(3) 0.7946(3) 0.0440(12) Uani 1 1 d . . . . .
H27 H -0.0658 0.4718 0.8369 0.053 Uiso 1 1 calc R U . . .
C28 C -0.0907(3) 0.4686(3) 0.7354(3) 0.0448(11) Uani 1 1 d . . . . .
H28 H -0.1245 0.4225 0.7365 0.054 Uiso 1 1 calc R U . . .
C29 C -0.0764(3) 0.5060(3) 0.6732(2) 0.0410(10) Uani 1 1 d . . . . .
H29 H -0.1006 0.4854 0.6319 0.049 Uiso 1 1 calc R U . . .
C30 C -0.0270(3) 0.5733(2) 0.6714(2) 0.0309(9) Uani 1 1 d . . . . .
H30 H -0.0174 0.5988 0.6289 0.037 Uiso 1 1 calc R U . . .
C31 C 0.1401(7) 0.4697(6) 0.4726(5) 0.023(3) Uiso 0.5 1 d . . P D 1
C31B C 0.1574(7) 0.4545(6) 0.4735(5) 0.024(3) Uiso 0.5 1 d . . P D 2
C32 C 0.0568(6) 0.4594(6) 0.4434(4) 0.025(2) Uiso 0.5 1 d . . P D 1
H32 H 0.0138 0.4997 0.4436 0.030 Uiso 0.5 1 calc R U P D 1
C32B C 0.0753(7) 0.4380(6) 0.4399(5) 0.033(2) Uiso 0.5 1 d . . P D 2
H32B H 0.0304 0.4763 0.4343 0.040 Uiso 0.5 1 calc R U P D 2
C33 C 0.0358(6) 0.3876(5) 0.4127(4) 0.0263(19) Uiso 0.5 1 d . . P D 1
H33 H -0.0206 0.3807 0.3905 0.032 Uiso 0.5 1 calc R U P D 1
C33B C 0.0618(8) 0.3620(7) 0.4145(5) 0.036(2) Uiso 0.5 1 d . . P D 2
H33B H 0.0083 0.3485 0.3906 0.043 Uiso 0.5 1 calc R U P D 2
C34 C 0.0961(6) 0.3284(5) 0.4150(4) 0.0201(15) Uiso 0.5 1 d . . P D 1
H34 H 0.0795 0.2803 0.3962 0.024 Uiso 0.5 1 calc R U P D 1
C34B C 0.1282(8) 0.3092(6) 0.4255(5) 0.042(2) Uiso 0.5 1 d . . P D 2
H34B H 0.1190 0.2584 0.4097 0.050 Uiso 0.5 1 calc R U P D 2
C35 C 0.1791(7) 0.3366(5) 0.4435(5) 0.029(2) Uiso 0.5 1 d . . P D 1
H35 H 0.2207 0.2953 0.4445 0.035 Uiso 0.5 1 calc R U P D 1
C35B C 0.2078(8) 0.3263(6) 0.4584(6) 0.045(3) Uiso 0.5 1 d . . P D 2
H35B H 0.2528 0.2883 0.4643 0.054 Uiso 0.5 1 calc R U P D 2
C36 C 0.2017(7) 0.4091(6) 0.4717(5) 0.028(3) Uiso 0.5 1 d . . P D 1
H36 H 0.2601 0.4166 0.4905 0.033 Uiso 0.5 1 calc R U P D 1
C36B C 0.2207(8) 0.3979(6) 0.4820(6) 0.034(3) Uiso 0.5 1 d . . P D 2
H36B H 0.2752 0.4095 0.5053 0.041 Uiso 0.5 1 calc R U P D 2
C37 C 0.2560(3) 0.5954(2) 0.45554(18) 0.0287(8) Uani 1 1 d . . . . .
C38 C 0.2310(3) 0.6427(2) 0.40120(19) 0.0357(9) Uani 1 1 d . . . . .
H38 H 0.1693 0.6549 0.3945 0.043 Uiso 1 1 calc R U . . .
C39 C 0.2956(4) 0.6723(3) 0.3565(2) 0.0473(12) Uani 1 1 d . . . . .
H39 H 0.2779 0.7052 0.3201 0.057 Uiso 1 1 calc R U . . .
C40 C 0.3843(4) 0.6542(3) 0.3652(2) 0.0532(15) Uani 1 1 d . . . . .
H40 H 0.4281 0.6739 0.3343 0.064 Uiso 1 1 calc R U . . .
C41 C 0.4108(3) 0.6068(3) 0.4191(3) 0.0505(14) Uani 1 1 d . . . . .
H41 H 0.4726 0.5946 0.4252 0.061 Uiso 1 1 calc R U . . .
C42 C 0.3463(3) 0.5770(2) 0.4642(2) 0.0348(9) Uani 1 1 d . . . . .
H42 H 0.3642 0.5443 0.5008 0.042 Uiso 1 1 calc R U . . .
C43 C 0.2747(2) 0.7877(2) 0.56980(18) 0.0233(7) Uani 1 1 d . . . . .
C44 C 0.3173(3) 0.8192(2) 0.5118(2) 0.0312(9) Uani 1 1 d . . . . .
H44 H 0.3424 0.7861 0.4781 0.037 Uiso 1 1 calc R U . . .
C45 C 0.3233(3) 0.8980(3) 0.5030(2) 0.0414(11) Uani 1 1 d . . . . .
H45 H 0.3538 0.9178 0.4639 0.050 Uiso 1 1 calc R U . . .
C46 C 0.2857(3) 0.9482(3) 0.5499(3) 0.0436(12) Uani 1 1 d . . . . .
C47 C 0.2422(3) 0.9176(2) 0.6063(3) 0.0413(11) Uani 1 1 d . . . . .
H47 H 0.2163 0.9512 0.6392 0.050 Uiso 1 1 calc R U . . .
C48 C 0.2350(3) 0.8388(2) 0.6164(2) 0.0290(8) Uani 1 1 d . . . . .
H48 H 0.2031 0.8196 0.6550 0.035 Uiso 1 1 calc R U . . .
C49 C 0.2914(7) 1.0306(6) 0.5278(6) 0.047(3) Uiso 0.5 1 d . . P E 1
H49D H 0.3530 1.0493 0.5347 0.070 Uiso 0.5 1 calc R U P E 1
H49E H 0.2495 1.0614 0.5552 0.070 Uiso 0.5 1 calc R U P E 1
H49F H 0.2755 1.0347 0.4790 0.070 Uiso 0.5 1 calc R U P E 1
C49B C 0.2999(8) 1.0353(6) 0.5549(6) 0.046(3) Uiso 0.5 1 d . . P E 2
H49A H 0.3250 1.0480 0.6000 0.069 Uiso 0.5 1 calc R U P E 2
H49B H 0.2421 1.0614 0.5489 0.069 Uiso 0.5 1 calc R U P E 2
H49C H 0.3418 1.0518 0.5189 0.069 Uiso 0.5 1 calc R U P E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N5 1.950(3) . ?
Fe1 N3 2.004(3) . ?
Fe1 N2 2.030(3) . ?
Fe1 N4 2.040(3) . ?
Fe1 N1 2.401(3) . ?
K1 O2 2.539(3) 4_566 ?
K1 O1 2.547(3) . ?
K1 O3 2.589(3) 4_566 ?
K1 C43 3.130(4) 4_566 ?
K1 N5 3.138(3) 4_566 ?
K1 C48 3.303(4) 4_566 ?
K1 P3 3.6245(14) 4_566 ?
P1 O1 1.489(3) . ?
P1 N2 1.623(3) . ?
P1 C13 1.804(5) . ?
P1 C7B 1.815(9) . ?
P1 C7 1.861(9) . ?
P2 O2 1.483(3) . ?
P2 N3 1.630(3) . ?
P2 C19 1.812(4) . ?
P2 C25 1.818(4) . ?
P3 O3 1.486(3) . ?
P3 N4 1.626(3) . ?
P3 C31 1.729(10) . ?
P3 C37 1.808(4) . ?
P3 C31B 1.920(10) . ?
P3 K1 3.6246(14) 4_466 ?
O2 K1 2.539(3) 4_466 ?
O3 K1 2.589(3) 4_466 ?
N1 C5 1.466(5) . ?
N1 C3 1.470(4) . ?
N1 C1 1.481(5) . ?
N2 C2 1.475(5) . ?
N3 C4 1.471(4) . ?
N4 C6 1.482(4) . ?
N5 C43 1.379(4) . ?
N5 K1 3.138(3) 4_466 ?
C1 C2 1.512(6) . ?
C3 C4 1.513(5) . ?
C5 C6 1.511(5) . ?
C7B C8B 1.292(13) . ?
C7B C12B 1.413(18) . ?
C7 C12 1.241(11) . ?
C7 C8 1.402(14) . ?
C8 C9 1.401(17) . ?
C8B C9B 1.387(16) . ?
C9B C10B 1.353(15) . ?
C9 C10 1.429(18) . ?
C10B C11B 1.46(2) . ?
C10 C11 1.119(15) . ?
C11B C12B 1.40(3) . ?
C11 C12 1.426(11) . ?
C13 C18 1.388(6) . ?
C13 C14 1.400(6) . ?
C14 C15 1.389(7) . ?
C15 C16 1.376(7) . ?
C16 C17 1.387(7) . ?
C17 C18 1.376(7) . ?
C19 C20 1.384(6) . ?
C19 C24 1.406(6) . ?
C20 C21B 1.380(11) . ?
C20 C21 1.469(11) . ?
C21 C22 1.409(15) . ?
C21B C22B 1.399(15) . ?
C22B C23B 1.399(15) . ?
C22 C23 1.386(14) . ?
C23B C24 1.540(12) . ?
C23 C24 1.294(10) . ?
C25 C30 1.384(6) . ?
C25 C26 1.397(5) . ?
C26 C27 1.395(6) . ?
C27 C28 1.360(7) . ?
C28 C29 1.392(7) . ?
C29 C30 1.386(6) . ?
C31 C32 1.373(13) . ?
C31 C36 1.399(14) . ?
C31B C36B 1.375(15) . ?
C31B C32B 1.414(14) . ?
C32 C33 1.425(12) . ?
C32B C33B 1.433(15) . ?
C33 C34 1.368(12) . ?
C33B C34B 1.366(15) . ?
C34 C35 1.359(13) . ?
C34B C35B 1.376(16) . ?
C35 C36 1.420(14) . ?
C35B C36B 1.346(15) . ?
C37 C42 1.389(6) . ?
C37 C38 1.393(6) . ?
C38 C39 1.394(6) . ?
C39 C40 1.364(8) . ?
C40 C41 1.394(8) . ?
C41 C42 1.400(6) . ?
C43 C48 1.402(5) . ?
C43 C44 1.406(5) . ?
C43 K1 3.130(4) 4_466 ?
C44 C45 1.392(6) . ?
C45 C46 1.384(7) . ?
C46 C47 1.382(7) . ?
C46 C49 1.505(12) . ?
C46 C49B 1.539(12) . ?
C47 C48 1.396(6) . ?
C48 K1 3.303(4) 4_466 ?

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
N5 Fe1 N3 113.19(13) . . ?
N5 Fe1 N2 96.58(13) . . ?
N3 Fe1 N2 114.72(13) . . ?
N5 Fe1 N4 99.15(12) . . ?
N3 Fe1 N4 113.85(12) . . ?
N2 Fe1 N4 116.78(14) . . ?
N5 Fe1 N1 168.79(12) . . ?
N3 Fe1 N1 77.80(11) . . ?
N2 Fe1 N1 75.98(11) . . ?
N4 Fe1 N1 77.35(11) . . ?
O2 K1 O1 141.79(10) 4_566 . ?
O2 K1 O3 95.68(9) 4_566 4_566 ?
O1 K1 O3 103.83(10) . 4_566 ?
O2 K1 C43 81.87(9) 4_566 4_566 ?
O1 K1 C43 123.77(10) . 4_566 ?
O3 K1 C43 103.08(10) 4_566 4_566 ?
O2 K1 N5 75.03(8) 4_566 4_566 ?
O1 K1 N5 140.35(10) . 4_566 ?
O3 K1 N5 79.43(9) 4_566 4_566 ?
C43 K1 N5 25.41(8) 4_566 4_566 ?
O2 K1 C48 67.48(9) 4_566 4_566 ?
O1 K1 C48 123.04(11) . 4_566 ?
O3 K1 C48 123.24(10) 4_566 4_566 ?
C43 K1 C48 24.99(9) 4_566 4_566 ?
N5 K1 C48 44.29(9) 4_566 4_566 ?
O2 K1 P3 91.39(6) 4_566 4_566 ?
O1 K1 P3 117.31(8) . 4_566 ?
O3 K1 P3 20.04(7) 4_566 4_566 ?
C43 K1 P3 83.10(7) 4_566 4_566 ?
N5 K1 P3 59.46(6) 4_566 4_566 ?
C48 K1 P3 103.54(7) 4_566 4_566 ?
O1 P1 N2 118.7(2) . . ?
O1 P1 C13 111.37(19) . . ?
N2 P1 C13 107.01(18) . . ?
O1 P1 C7B 104.6(3) . . ?
N2 P1 C7B 104.5(3) . . ?
C13 P1 C7B 110.3(3) . . ?
O1 P1 C7 110.7(3) . . ?
N2 P1 C7 110.5(3) . . ?
C13 P1 C7 96.2(3) . . ?
O2 P2 N3 114.07(15) . . ?
O2 P2 C19 111.21(16) . . ?
N3 P2 C19 107.98(18) . . ?
O2 P2 C25 109.58(17) . . ?
N3 P2 C25 109.08(16) . . ?
C19 P2 C25 104.46(18) . . ?
O3 P3 N4 120.01(16) . . ?
O3 P3 C31 103.2(4) . . ?
N4 P3 C31 111.0(4) . . ?
O3 P3 C37 109.59(18) . . ?
N4 P3 C37 107.03(17) . . ?
C31 P3 C37 105.1(3) . . ?
O3 P3 C31B 113.1(4) . . ?
N4 P3 C31B 104.0(3) . . ?
C37 P3 C31B 101.3(3) . . ?
O3 P3 K1 36.66(12) . 4_466 ?
N4 P3 K1 99.84(11) . 4_466 ?
C31 P3 K1 139.4(3) . 4_466 ?
C37 P3 K1 89.70(13) . 4_466 ?
C31B P3 K1 149.3(3) . 4_466 ?
P1 O1 K1 154.2(2) . . ?
P2 O2 K1 150.97(15) . 4_466 ?
P3 O3 K1 123.30(17) . 4_466 ?
C5 N1 C3 112.3(3) . . ?
C5 N1 C1 113.1(3) . . ?
C3 N1 C1 111.8(3) . . ?
C5 N1 Fe1 105.7(2) . . ?
C3 N1 Fe1 106.4(2) . . ?
C1 N1 Fe1 107.0(2) . . ?
C2 N2 P1 119.0(2) . . ?
C2 N2 Fe1 113.8(3) . . ?
P1 N2 Fe1 123.38(18) . . ?
C4 N3 P2 117.3(2) . . ?
C4 N3 Fe1 112.7(2) . . ?
P2 N3 Fe1 125.06(16) . . ?
C6 N4 P3 116.5(2) . . ?
C6 N4 Fe1 111.3(2) . . ?
P3 N4 Fe1 125.92(17) . . ?
C43 N5 Fe1 145.9(3) . . ?
C43 N5 K1 77.0(2) . 4_466 ?
Fe1 N5 K1 107.37(13) . 4_466 ?
N1 C1 C2 107.9(3) . . ?
N2 C2 C1 107.4(3) . . ?
N1 C3 C4 108.3(3) . . ?
N3 C4 C3 110.8(3) . . ?
N1 C5 C6 108.2(3) . . ?
N4 C6 C5 108.3(3) . . ?
C8B C7B C12B 118.0(11) . . ?
C8B C7B P1 122.9(8) . . ?
C12B C7B P1 117.7(9) . . ?
C12 C7 C8 112.8(9) . . ?
C12 C7 P1 130.1(8) . . ?
C8 C7 P1 117.1(8) . . ?
C9 C8 C7 121.7(11) . . ?
C7B C8B C9B 122.7(11) . . ?
C10B C9B C8B 119.4(11) . . ?
C8 C9 C10 118.4(12) . . ?
C9B C10B C11B 115.3(11) . . ?
C11 C10 C9 113.4(13) . . ?
C12B C11B C10B 117.2(17) . . ?
C10 C11 C12 130.2(11) . . ?
C11B C12B C7B 119.0(16) . . ?
C7 C12 C11 122.3(9) . . ?
C18 C13 C14 118.0(4) . . ?
C18 C13 P1 122.0(3) . . ?
C14 C13 P1 119.7(3) . . ?
C15 C14 C13 120.2(4) . . ?
C16 C15 C14 121.1(4) . . ?
C15 C16 C17 118.9(5) . . ?
C18 C17 C16 120.5(5) . . ?
C17 C18 C13 121.3(4) . . ?
C20 C19 C24 120.2(4) . . ?
C20 C19 P2 121.0(3) . . ?
C24 C19 P2 118.8(4) . . ?
C21B C20 C19 132.6(7) . . ?
C19 C20 C21 110.9(6) . . ?
C22 C21 C20 124.4(9) . . ?
C20 C21B C22B 109.2(9) . . ?
C23B C22B C21B 124.5(10) . . ?
C23 C22 C21 120.7(9) . . ?
C22B C23B C24 123.0(8) . . ?
C24 C23 C22 113.3(9) . . ?
C23 C24 C19 130.3(7) . . ?
C19 C24 C23B 110.4(6) . . ?
C30 C25 C26 119.5(4) . . ?
C30 C25 P2 117.8(3) . . ?
C26 C25 P2 122.3(3) . . ?
C27 C26 C25 119.7(4) . . ?
C28 C27 C26 120.4(4) . . ?
C27 C28 C29 120.3(4) . . ?
C30 C29 C28 120.0(4) . . ?
C25 C30 C29 120.2(4) . . ?
C32 C31 C36 118.9(9) . . ?
C32 C31 P3 120.5(8) . . ?
C36 C31 P3 120.5(7) . . ?
C36B C31B C32B 119.8(10) . . ?
C36B C31B P3 124.3(8) . . ?
C32B C31B P3 115.7(8) . . ?
C31 C32 C33 119.1(9) . . ?
C31B C32B C33B 118.0(10) . . ?
C34 C33 C32 120.5(8) . . ?
C34B C33B C32B 118.1(9) . . ?
C35 C34 C33 121.8(8) . . ?
C33B C34B C35B 123.1(10) . . ?
C34 C35 C36 117.8(9) . . ?
C36B C35B C34B 118.9(12) . . ?
C31 C36 C35 121.7(9) . . ?
C35B C36B C31B 122.1(11) . . ?
C42 C37 C38 119.1(4) . . ?
C42 C37 P3 122.3(3) . . ?
C38 C37 P3 118.5(3) . . ?
C37 C38 C39 120.8(5) . . ?
C40 C39 C38 120.1(5) . . ?
C39 C40 C41 120.2(4) . . ?
C40 C41 C42 120.0(5) . . ?
C37 C42 C41 119.9(4) . . ?
N5 C43 C48 122.1(3) . . ?
N5 C43 C44 120.6(4) . . ?
C48 C43 C44 117.4(3) . . ?
N5 C43 K1 77.6(2) . 4_466 ?
C48 C43 K1 84.4(2) . 4_466 ?
C44 C43 K1 108.9(2) . 4_466 ?
C45 C44 C43 121.0(4) . . ?
C46 C45 C44 121.4(4) . . ?
C47 C46 C45 117.8(4) . . ?
C47 C46 C49 128.6(6) . . ?
C45 C46 C49 113.3(6) . . ?
C47 C46 C49B 113.4(6) . . ?
C45 C46 C49B 127.8(6) . . ?
C46 C47 C48 122.0(4) . . ?
C47 C48 C43 120.4(4) . . ?
C47 C48 K1 117.8(3) . 4_466 ?
C43 C48 K1 70.6(2) . 4_466 ?

_refine_diff_density_max         0.518
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.057



_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, pentane'
