# 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_asb520
_database_code_depnum_ccdc_archive 'CCDC 2072600'
loop_
_audit_author_name
_audit_author_address
'Joseph W. Ziller'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2021-03-23 deposited with the CCDC.	2021-05-13 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 H86 Fe2 K2 N8 O8 P6'
_chemical_formula_weight         1711.32

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

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

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

_cell_length_a                   15.8093(12)
_cell_length_b                   14.4288(11)
_cell_length_c                   19.8831(15)
_cell_angle_alpha                90
_cell_angle_beta                 111.1598(9)
_cell_angle_gamma                90
_cell_volume                     4229.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9690
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.90

_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             1780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.293
_exptl_absorpt_coefficient_mu    0.614
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7131
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
52140 Corrected reflections written to file asb520s.hkl 
Estimated minimum and maximum transmission:  0.7131  0.7458 
The ratio (0.9562) 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      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            50972
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.788
_diffrn_reflns_theta_max         29.072
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10756
_reflns_number_gt                9510
_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          
;An orange crystal of approximate dimensions 0.293 x 0.313 x 0.363 mm 
was mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer system.  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.  The 
diffraction symmetry was 2/m and the systematic absences were consistent 
with the monoclinic space group P21/c 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.  
Hydrogen atom H(1) was located from a difference-Fourier map and 
refined (x,y,z and Uiso) with d(O-H) = 0.85Å.  The remaining hydrogen 
atoms were included using a riding model.  The molecule was located
about an inversion center.

Least-squares analysis yielded wR2 = 0.0813 and Goof = 1.063 for 
499 variables refined against 10756 data (0.73 Å), R1 = 0.0294 for 
those 9510 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 diethylether 
solvent was present.  The SQUEEZE routine in the PLATON program 
package was used to account for the electrons in the solvent 
accessible voids.,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)+(0.0444P)²+1.4081P] 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         10756
_refine_ls_number_parameters     499
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT420_asb520              
;
PROBLEM: D-H Without Acceptor       O1       --H1       .     Please Check 
RESPONSE: The bridging hydroxide was not in the vicinity of an acceptor
atom.
;
# 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 0.69188(2) 0.59343(2) 0.95127(2) 0.01392(5) Uani 1 1 d . . . . .
K1 K 0.47905(2) 0.62282(2) 1.03854(2) 0.01783(6) Uani 1 1 d . . . . .
P1 P 0.68413(2) 0.75824(2) 1.05775(2) 0.01637(7) Uani 1 1 d . . . . .
P2 P 0.78675(2) 0.39234(2) 0.98539(2) 0.01505(7) Uani 1 1 d . . . . .
P3 P 0.51556(2) 0.53849(2) 0.81452(2) 0.01493(7) Uani 1 1 d . . . . .
O1 O 0.61644(6) 0.54983(7) 1.00007(5) 0.01780(18) Uani 1 1 d D . . . .
H1 H 0.6462(10) 0.5095(8) 1.0305(7) 0.021 Uiso 1 1 d D U . . .
O2 O 0.58521(6) 0.76805(7) 1.04326(5) 0.0229(2) Uani 1 1 d . . . . .
O3 O 0.69553(6) 0.36013(7) 0.98093(5) 0.01878(19) Uani 1 1 d . . . . .
O4 O 0.49961(6) 0.44029(7) 0.83093(5) 0.02006(19) Uani 1 1 d . . . . .
N1 N 0.79225(7) 0.65421(8) 0.89783(6) 0.0173(2) Uani 1 1 d . . . . .
N2 N 0.71869(7) 0.72229(8) 0.99416(6) 0.0172(2) Uani 1 1 d . . . . .
N3 N 0.79625(7) 0.50476(8) 0.98670(6) 0.0167(2) Uani 1 1 d . . . . .
N4 N 0.61876(7) 0.57983(8) 0.84593(6) 0.0162(2) Uani 1 1 d . . . . .
C1 C 0.81748(9) 0.74834(9) 0.92739(7) 0.0200(3) Uani 1 1 d . . . . .
H1A H 0.8300 0.7881 0.8915 0.024 Uiso 1 1 calc R U . . .
H1B H 0.8729 0.7457 0.9713 0.024 Uiso 1 1 calc R U . . .
C2 C 0.73924(9) 0.78848(9) 0.94554(7) 0.0195(3) Uani 1 1 d . . . . .
H2A H 0.7565 0.8494 0.9695 0.023 Uiso 1 1 calc R U . . .
H2B H 0.6854 0.7971 0.9010 0.023 Uiso 1 1 calc R U . . .
C3 C 0.87045(9) 0.59049(10) 0.91685(7) 0.0198(3) Uani 1 1 d . . . . .
H3A H 0.9259 0.6252 0.9204 0.024 Uiso 1 1 calc R U . . .
H3B H 0.8596 0.5425 0.8791 0.024 Uiso 1 1 calc R U . . .
C4 C 0.88257(9) 0.54516(10) 0.98906(7) 0.0196(3) Uani 1 1 d . . . . .
H4A H 0.9293 0.4961 0.9996 0.024 Uiso 1 1 calc R U . . .
H4B H 0.9033 0.5920 1.0280 0.024 Uiso 1 1 calc R U . . .
C5 C 0.73988(9) 0.65477(10) 0.81934(7) 0.0195(3) Uani 1 1 d . . . . .
H5A H 0.7817 0.6501 0.7925 0.023 Uiso 1 1 calc R U . . .
H5B H 0.7055 0.7135 0.8055 0.023 Uiso 1 1 calc R U . . .
C6 C 0.67502(9) 0.57330(10) 0.80075(7) 0.0192(3) Uani 1 1 d . . . . .
H6A H 0.6361 0.5752 0.7490 0.023 Uiso 1 1 calc R U . . .
H6B H 0.7093 0.5143 0.8104 0.023 Uiso 1 1 calc R U . . .
C7 C 0.73898(9) 0.86806(9) 1.09332(7) 0.0186(3) Uani 1 1 d . . . . .
C8 C 0.68774(10) 0.93432(10) 1.11342(7) 0.0215(3) Uani 1 1 d . . . . .
H8 H 0.6254 0.9230 1.1046 0.026 Uiso 1 1 calc R U . . .
C9 C 0.72758(11) 1.01653(10) 1.14622(8) 0.0268(3) Uani 1 1 d . . . . .
H9 H 0.6927 1.0606 1.1605 0.032 Uiso 1 1 calc R U . . .
C10 C 0.81801(11) 1.03439(11) 1.15820(8) 0.0296(3) Uani 1 1 d . . . . .
H10 H 0.8449 1.0908 1.1803 0.036 Uiso 1 1 calc R U . . .
C11 C 0.86926(11) 0.96946(11) 1.13784(8) 0.0280(3) Uani 1 1 d . . . . .
H11 H 0.9310 0.9820 1.1455 0.034 Uiso 1 1 calc R U . . .
C12 C 0.83040(10) 0.88636(10) 1.10633(8) 0.0236(3) Uani 1 1 d . . . . .
H12 H 0.8661 0.8417 1.0935 0.028 Uiso 1 1 calc R U . . .
C13 C 0.73574(10) 0.68167(9) 1.13442(7) 0.0210(3) Uani 1 1 d . . . . .
C14 C 0.69170(11) 0.66929(11) 1.18332(8) 0.0289(3) Uani 1 1 d . . . . .
H14 H 0.6337 0.6962 1.1740 0.035 Uiso 1 1 calc R U . . .
C15 C 0.73286(14) 0.61728(12) 1.24603(8) 0.0393(4) Uani 1 1 d . . . . .
H15 H 0.7021 0.6080 1.2787 0.047 Uiso 1 1 calc R U . . .
C16 C 0.81744(15) 0.57943(12) 1.26078(8) 0.0429(5) Uani 1 1 d . . . . .
H16 H 0.8454 0.5451 1.3039 0.052 Uiso 1 1 calc R U . . .
C17 C 0.86186(14) 0.59136(12) 1.21274(8) 0.0389(4) Uani 1 1 d . . . . .
H17 H 0.9202 0.5650 1.2228 0.047 Uiso 1 1 calc R U . . .
C18 C 0.82090(11) 0.64218(11) 1.14956(8) 0.0279(3) Uani 1 1 d . . . . .
H18 H 0.8514 0.6499 1.1166 0.033 Uiso 1 1 calc R U . . .
C19 C 0.87671(8) 0.34810(10) 1.06533(7) 0.0179(2) Uani 1 1 d . . . . .
C20 C 0.91842(9) 0.40634(10) 1.12378(7) 0.0222(3) Uani 1 1 d . . . . .
H20 H 0.9012 0.4697 1.1210 0.027 Uiso 1 1 calc R U . . .
C21 C 0.98508(10) 0.37280(12) 1.18626(8) 0.0276(3) Uani 1 1 d . . . . .
H21 H 1.0129 0.4131 1.2259 0.033 Uiso 1 1 calc R U . . .
C22 C 1.01065(10) 0.28068(12) 1.19046(8) 0.0285(3) Uani 1 1 d . . . . .
H22 H 1.0568 0.2580 1.2327 0.034 Uiso 1 1 calc R U . . .
C23 C 0.96914(10) 0.22166(11) 1.13337(9) 0.0291(3) Uani 1 1 d . . . . .
H23 H 0.9865 0.1583 1.1365 0.035 Uiso 1 1 calc R U . . .
C24 C 0.90170(10) 0.25492(10) 1.07102(8) 0.0244(3) Uani 1 1 d . . . . .
H24 H 0.8726 0.2138 1.0322 0.029 Uiso 1 1 calc R U . . .
C25 C 0.81208(9) 0.34371(9) 0.91039(7) 0.0180(2) Uani 1 1 d . . . . .
C26 C 0.89959(10) 0.32975(12) 0.91076(8) 0.0277(3) Uani 1 1 d . . . . .
H26 H 0.9505 0.3453 0.9524 0.033 Uiso 1 1 calc R U . . .
C27 C 0.91284(11) 0.29315(13) 0.85038(9) 0.0352(4) Uani 1 1 d . . . . .
H27 H 0.9726 0.2847 0.8507 0.042 Uiso 1 1 calc R U . . .
C28 C 0.83893(11) 0.26914(12) 0.78999(8) 0.0319(3) Uani 1 1 d . . . . .
H28 H 0.8479 0.2436 0.7490 0.038 Uiso 1 1 calc R U . . .
C29 C 0.75174(11) 0.28236(12) 0.78931(8) 0.0290(3) Uani 1 1 d . . . . .
H29 H 0.7011 0.2655 0.7479 0.035 Uiso 1 1 calc R U . . .
C30 C 0.73809(9) 0.32025(10) 0.84897(7) 0.0223(3) Uani 1 1 d . . . . .
H30 H 0.6782 0.3302 0.8478 0.027 Uiso 1 1 calc R U . . .
C31 C 0.47136(8) 0.55388(9) 0.71698(7) 0.0172(2) Uani 1 1 d . . . . .
C32 C 0.46135(9) 0.47564(10) 0.67305(7) 0.0221(3) Uani 1 1 d . . . . .
H32 H 0.4770 0.4161 0.6944 0.027 Uiso 1 1 calc R U . . .
C33 C 0.42850(10) 0.48458(11) 0.59797(7) 0.0264(3) Uani 1 1 d . . . . .
H33 H 0.4227 0.4314 0.5684 0.032 Uiso 1 1 calc R U . . .
C34 C 0.40438(10) 0.57117(12) 0.56669(8) 0.0287(3) Uani 1 1 d . . . . .
H34 H 0.3817 0.5772 0.5157 0.034 Uiso 1 1 calc R U . . .
C35 C 0.41319(11) 0.64922(11) 0.60965(8) 0.0281(3) Uani 1 1 d . . . . .
H35 H 0.3960 0.7083 0.5880 0.034 Uiso 1 1 calc R U . . .
C36 C 0.44731(10) 0.64064(10) 0.68442(7) 0.0229(3) Uani 1 1 d . . . . .
H36 H 0.4543 0.6943 0.7136 0.027 Uiso 1 1 calc R U . . .
C37 C 0.44978(8) 0.61748(9) 0.84723(6) 0.0160(2) Uani 1 1 d . . . . .
C38 C 0.47757(9) 0.70710(10) 0.87148(7) 0.0190(3) Uani 1 1 d . . . . .
H38 H 0.5344 0.7294 0.8721 0.023 Uiso 1 1 calc R U . . .
C39 C 0.42245(9) 0.76437(10) 0.89493(7) 0.0211(3) Uani 1 1 d . . . . .
H39 H 0.4425 0.8248 0.9124 0.025 Uiso 1 1 calc R U . . .
C40 C 0.33853(9) 0.73313(10) 0.89270(7) 0.0216(3) Uani 1 1 d . . . . .
H40 H 0.3009 0.7722 0.9083 0.026 Uiso 1 1 calc R U . . .
C41 C 0.30968(9) 0.64438(10) 0.86755(7) 0.0216(3) Uani 1 1 d . . . . .
H41 H 0.2519 0.6232 0.8655 0.026 Uiso 1 1 calc R U . . .
C42 C 0.36478(9) 0.58672(10) 0.84540(7) 0.0193(3) Uani 1 1 d . . . . .
H42 H 0.3448 0.5259 0.8289 0.023 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 O1 1.8961(9) . ?
Fe1 N4 2.0034(11) . ?
Fe1 N3 2.0042(11) . ?
Fe1 N2 2.0256(11) . ?
Fe1 N1 2.3734(11) . ?
K1 O4 2.6547(10) 3_667 ?
K1 O3 2.6564(10) 3_667 ?
K1 O2 2.6651(10) . ?
K1 O1 2.7588(10) . ?
K1 O1 2.8701(10) 3_667 ?
K1 C40 3.3506(14) . ?
K1 C39 3.3586(14) . ?
K1 C41 3.5005(14) . ?
K1 C38 3.5293(13) . ?
K1 P1 3.6852(5) . ?
K1 P3 3.7123(5) 3_667 ?
K1 K1 4.0103(6) 3_667 ?
P1 O2 1.4910(10) . ?
P1 N2 1.6323(11) . ?
P1 C13 1.8199(14) . ?
P1 C7 1.8222(14) . ?
P2 O3 1.4870(9) . ?
P2 N3 1.6284(12) . ?
P2 C25 1.8187(13) . ?
P2 C19 1.8234(13) . ?
P3 O4 1.4956(10) . ?
P3 N4 1.6347(11) . ?
P3 C37 1.8144(13) . ?
P3 C31 1.8221(13) . ?
P3 K1 3.7123(5) 3_667 ?
O1 K1 2.8701(10) 3_667 ?
O1 O3 3.0893(14) . ?
O1 O2 3.3468(14) . ?
O1 O4 3.5687(13) . ?
O3 K1 2.6565(9) 3_667 ?
O4 K1 2.6547(10) 3_667 ?
N1 C3 1.4763(17) . ?
N1 C1 1.4765(17) . ?
N1 C5 1.4792(16) . ?
N2 C2 1.4762(16) . ?
N3 C4 1.4691(16) . ?
N4 C6 1.4776(16) . ?
C1 C2 1.5225(19) . ?
C3 C4 1.5255(18) . ?
C5 C6 1.5155(19) . ?
C7 C12 1.3985(19) . ?
C7 C8 1.4013(19) . ?
C8 C9 1.390(2) . ?
C9 C10 1.386(2) . ?
C10 C11 1.391(2) . ?
C11 C12 1.389(2) . ?
C13 C18 1.391(2) . ?
C13 C14 1.397(2) . ?
C14 C15 1.398(2) . ?
C15 C16 1.374(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.396(2) . ?
C19 C20 1.3922(19) . ?
C19 C24 1.394(2) . ?
C20 C21 1.3938(19) . ?
C21 C22 1.383(2) . ?
C22 C23 1.381(2) . ?
C23 C24 1.396(2) . ?
C25 C30 1.3938(18) . ?
C25 C26 1.3955(19) . ?
C26 C27 1.395(2) . ?
C27 C28 1.384(2) . ?
C28 C29 1.387(2) . ?
C29 C30 1.3918(19) . ?
C31 C36 1.3976(19) . ?
C31 C32 1.4009(19) . ?
C32 C33 1.3983(19) . ?
C33 C34 1.386(2) . ?
C34 C35 1.390(2) . ?
C35 C36 1.3919(19) . ?
C37 C38 1.3945(19) . ?
C37 C42 1.4031(18) . ?
C38 C39 1.3975(19) . ?
C39 C40 1.387(2) . ?
C40 C41 1.390(2) . ?
C41 C42 1.3864(19) . ?

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
O1 Fe1 N4 105.69(4) . . ?
O1 Fe1 N3 101.44(4) . . ?
N4 Fe1 N3 113.33(4) . . ?
O1 Fe1 N2 99.42(4) . . ?
N4 Fe1 N2 118.96(5) . . ?
N3 Fe1 N2 114.67(5) . . ?
O1 Fe1 N1 175.84(4) . . ?
N4 Fe1 N1 78.16(4) . . ?
N3 Fe1 N1 78.15(4) . . ?
N2 Fe1 N1 77.13(4) . . ?
O4 K1 O3 86.15(3) 3_667 3_667 ?
O4 K1 O2 112.28(3) 3_667 . ?
O3 K1 O2 122.70(3) 3_667 . ?
O4 K1 O1 107.77(3) 3_667 . ?
O3 K1 O1 151.11(3) 3_667 . ?
O2 K1 O1 76.18(3) . . ?
O4 K1 O1 80.37(3) 3_667 3_667 ?
O3 K1 O1 67.85(3) 3_667 3_667 ?
O2 K1 O1 162.87(3) . 3_667 ?
O1 K1 O1 89.15(3) . 3_667 ?
O4 K1 C40 145.05(3) 3_667 . ?
O3 K1 C40 60.03(3) 3_667 . ?
O2 K1 C40 82.50(3) . . ?
O1 K1 C40 106.49(3) . . ?
O1 K1 C40 93.46(3) 3_667 . ?
O4 K1 C39 160.15(3) 3_667 . ?
O3 K1 C39 82.87(3) 3_667 . ?
O2 K1 C39 61.51(3) . . ?
O1 K1 C39 89.50(3) . . ?
O1 K1 C39 110.33(3) 3_667 . ?
C40 K1 C39 23.86(3) . . ?
O4 K1 C41 139.71(3) 3_667 . ?
O3 K1 C41 57.32(3) 3_667 . ?
O2 K1 C41 102.45(3) . . ?
O1 K1 C41 99.64(3) . . ?
O1 K1 C41 70.93(3) 3_667 . ?
C40 K1 C41 23.29(4) . . ?
C39 K1 C41 40.94(3) . . ?
O4 K1 C38 173.55(3) 3_667 . ?
O3 K1 C38 100.22(3) 3_667 . ?
O2 K1 C38 63.41(3) . . ?
O1 K1 C38 66.99(3) . . ?
O1 K1 C38 102.90(3) 3_667 . ?
C40 K1 C38 40.96(3) . . ?
C39 K1 C38 23.24(3) . . ?
C41 K1 C38 46.56(3) . . ?
O4 K1 P1 106.50(2) 3_667 . ?
O3 K1 P1 142.65(2) 3_667 . ?
O2 K1 P1 19.98(2) . . ?
O1 K1 P1 58.66(2) . . ?
O1 K1 P1 147.78(2) 3_667 . ?
C40 K1 P1 96.98(3) . . ?
C39 K1 P1 73.75(3) . . ?
C41 K1 P1 112.92(2) . . ?
C38 K1 P1 67.76(2) . . ?
O4 K1 P3 19.39(2) 3_667 3_667 ?
O3 K1 P3 84.27(2) 3_667 3_667 ?
O2 K1 P3 129.05(2) . 3_667 ?
O1 K1 P3 100.49(2) . 3_667 ?
O1 K1 P3 61.75(2) 3_667 3_667 ?
C40 K1 P3 143.00(3) . 3_667 ?
C39 K1 P3 166.84(3) . 3_667 ?
C41 K1 P3 127.76(2) . 3_667 ?
C38 K1 P3 161.30(2) . 3_667 ?
P1 K1 P3 118.781(10) . 3_667 ?
O4 K1 K1 95.18(2) 3_667 3_667 ?
O3 K1 K1 109.42(2) 3_667 3_667 ?
O2 K1 K1 121.30(2) . 3_667 ?
O1 K1 K1 45.69(2) . 3_667 ?
O1 K1 K1 43.461(19) 3_667 3_667 ?
C40 K1 K1 103.80(3) . 3_667 ?
C39 K1 K1 104.04(3) . 3_667 ?
C41 K1 K1 83.19(3) . 3_667 ?
C38 K1 K1 83.73(2) . 3_667 ?
P1 K1 K1 104.343(12) . 3_667 ?
P3 K1 K1 77.678(11) 3_667 3_667 ?
O2 P1 N2 120.10(6) . . ?
O2 P1 C13 109.96(6) . . ?
N2 P1 C13 106.36(6) . . ?
O2 P1 C7 108.14(6) . . ?
N2 P1 C7 109.36(6) . . ?
C13 P1 C7 101.31(6) . . ?
O2 P1 K1 37.65(4) . . ?
N2 P1 K1 106.21(4) . . ?
C13 P1 K1 82.91(5) . . ?
C7 P1 K1 141.16(5) . . ?
O3 P2 N3 113.21(6) . . ?
O3 P2 C25 109.05(6) . . ?
N3 P2 C25 110.56(6) . . ?
O3 P2 C19 112.15(6) . . ?
N3 P2 C19 107.24(6) . . ?
C25 P2 C19 104.27(6) . . ?
O4 P3 N4 119.07(6) . . ?
O4 P3 C37 110.69(6) . . ?
N4 P3 C37 104.83(6) . . ?
O4 P3 C31 108.51(6) . . ?
N4 P3 C31 107.97(6) . . ?
C37 P3 C31 104.82(6) . . ?
O4 P3 K1 36.12(4) . 3_667 ?
N4 P3 K1 101.06(4) . 3_667 ?
C37 P3 K1 87.99(4) . 3_667 ?
C31 P3 K1 143.62(4) . 3_667 ?
Fe1 O1 K1 135.95(5) . . ?
Fe1 O1 K1 121.22(4) . 3_667 ?
K1 O1 K1 90.85(3) . 3_667 ?
Fe1 O1 O3 82.74(4) . . ?
K1 O1 O3 140.05(4) . . ?
K1 O1 O3 52.79(2) 3_667 . ?
Fe1 O1 O2 89.85(4) . . ?
K1 O1 O2 50.65(2) . . ?
K1 O1 O2 140.64(4) 3_667 . ?
O3 O1 O2 165.67(4) . . ?
Fe1 O1 O4 82.63(3) . . ?
K1 O1 O4 103.82(3) . . ?
K1 O1 O4 47.17(2) 3_667 . ?
O3 O1 O4 65.56(3) . . ?
O2 O1 O4 125.76(4) . . ?
P1 O2 K1 122.37(6) . . ?
P1 O2 O1 73.66(4) . . ?
K1 O2 O1 53.17(2) . . ?
P2 O3 K1 156.06(6) . 3_667 ?
P2 O3 O1 98.20(5) . . ?
K1 O3 O1 59.37(3) 3_667 . ?
P3 O4 K1 124.49(5) . 3_667 ?
P3 O4 O1 73.46(4) . . ?
K1 O4 O1 52.46(2) 3_667 . ?
C3 N1 C1 112.95(10) . . ?
C3 N1 C5 111.82(10) . . ?
C1 N1 C5 112.51(11) . . ?
C3 N1 Fe1 106.78(8) . . ?
C1 N1 Fe1 106.86(8) . . ?
C5 N1 Fe1 105.33(7) . . ?
C2 N2 P1 121.07(9) . . ?
C2 N2 Fe1 112.34(8) . . ?
P1 N2 Fe1 122.69(6) . . ?
C4 N3 P2 118.36(9) . . ?
C4 N3 Fe1 113.29(8) . . ?
P2 N3 Fe1 124.80(6) . . ?
C6 N4 P3 118.76(8) . . ?
C6 N4 Fe1 113.27(8) . . ?
P3 N4 Fe1 123.70(6) . . ?
N1 C1 C2 108.56(10) . . ?
N2 C2 C1 107.39(11) . . ?
N1 C3 C4 108.49(10) . . ?
N3 C4 C3 109.90(10) . . ?
N1 C5 C6 108.95(10) . . ?
N4 C6 C5 107.76(11) . . ?
C12 C7 C8 118.92(13) . . ?
C12 C7 P1 123.45(11) . . ?
C8 C7 P1 117.45(10) . . ?
C9 C8 C7 120.36(14) . . ?
C10 C9 C8 120.24(14) . . ?
C9 C10 C11 119.86(14) . . ?
C12 C11 C10 120.22(14) . . ?
C11 C12 C7 120.37(14) . . ?
C18 C13 C14 118.92(14) . . ?
C18 C13 P1 122.42(11) . . ?
C14 C13 P1 118.38(12) . . ?
C13 C14 C15 120.06(17) . . ?
C16 C15 C14 120.48(16) . . ?
C15 C16 C17 119.99(16) . . ?
C16 C17 C18 119.99(18) . . ?
C13 C18 C17 120.55(16) . . ?
C20 C19 C24 118.64(12) . . ?
C20 C19 P2 120.11(11) . . ?
C24 C19 P2 121.15(11) . . ?
C19 C20 C21 120.82(14) . . ?
C22 C21 C20 119.86(14) . . ?
C23 C22 C21 120.08(14) . . ?
C22 C23 C24 120.13(15) . . ?
C19 C24 C23 120.43(14) . . ?
C30 C25 C26 119.10(12) . . ?
C30 C25 P2 116.65(10) . . ?
C26 C25 P2 124.24(10) . . ?
C27 C26 C25 120.45(14) . . ?
C28 C27 C26 119.97(14) . . ?
C27 C28 C29 119.94(14) . . ?
C28 C29 C30 120.34(14) . . ?
C29 C30 C25 120.19(13) . . ?
C36 C31 C32 118.84(12) . . ?
C36 C31 P3 122.54(10) . . ?
C32 C31 P3 118.62(10) . . ?
C33 C32 C31 120.41(13) . . ?
C34 C33 C32 119.87(14) . . ?
C33 C34 C35 120.29(13) . . ?
C34 C35 C36 119.91(14) . . ?
C35 C36 C31 120.68(13) . . ?
C38 C37 C42 118.79(12) . . ?
C38 C37 P3 123.82(10) . . ?
C42 C37 P3 117.35(10) . . ?
C37 C38 C39 120.46(12) . . ?
C37 C38 K1 84.27(8) . . ?
C39 C38 K1 71.51(8) . . ?
C40 C39 C38 120.12(13) . . ?
C40 C39 K1 77.75(8) . . ?
C38 C39 K1 85.25(8) . . ?
C39 C40 C41 119.78(13) . . ?
C39 C40 K1 78.39(8) . . ?
C41 C40 K1 84.42(8) . . ?
C42 C41 C40 120.32(13) . . ?
C42 C41 K1 84.67(8) . . ?
C40 C41 K1 72.30(8) . . ?
C41 C42 C37 120.50(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Fe1 O1 K1 -82.96(7) . . . . ?
N3 Fe1 O1 K1 158.57(6) . . . . ?
N2 Fe1 O1 K1 40.85(7) . . . . ?
N4 Fe1 O1 K1 47.70(6) . . . 3_667 ?
N3 Fe1 O1 K1 -70.77(5) . . . 3_667 ?
N2 Fe1 O1 K1 171.51(5) . . . 3_667 ?
N4 Fe1 O1 O3 85.50(4) . . . . ?
N3 Fe1 O1 O3 -32.97(4) . . . . ?
N2 Fe1 O1 O3 -150.69(4) . . . . ?
N4 Fe1 O1 O2 -106.80(4) . . . . ?
N3 Fe1 O1 O2 134.74(4) . . . . ?
N2 Fe1 O1 O2 17.01(4) . . . . ?
N4 Fe1 O1 O4 19.33(4) . . . . ?
N3 Fe1 O1 O4 -99.14(4) . . . . ?
N2 Fe1 O1 O4 143.14(4) . . . . ?
N2 P1 O2 K1 77.11(8) . . . . ?
C13 P1 O2 K1 -46.72(8) . . . . ?
C7 P1 O2 K1 -156.51(6) . . . . ?
N2 P1 O2 O1 54.83(6) . . . . ?
C13 P1 O2 O1 -69.00(5) . . . . ?
C7 P1 O2 O1 -178.79(5) . . . . ?
K1 P1 O2 O1 -22.28(5) . . . . ?
N3 P2 O3 K1 11.69(15) . . . 3_667 ?
C25 P2 O3 K1 -111.83(13) . . . 3_667 ?
C19 P2 O3 K1 133.20(13) . . . 3_667 ?
N3 P2 O3 O1 -7.57(6) . . . . ?
C25 P2 O3 O1 -131.09(5) . . . . ?
C19 P2 O3 O1 113.94(6) . . . . ?
N4 P3 O4 K1 67.08(8) . . . 3_667 ?
C37 P3 O4 K1 -54.46(8) . . . 3_667 ?
C31 P3 O4 K1 -168.97(6) . . . 3_667 ?
N4 P3 O4 O1 54.30(5) . . . . ?
C37 P3 O4 O1 -67.25(5) . . . . ?
C31 P3 O4 O1 178.25(5) . . . . ?
K1 P3 O4 O1 -12.78(5) 3_667 . . . ?
O2 P1 N2 C2 91.29(11) . . . . ?
C13 P1 N2 C2 -143.17(10) . . . . ?
C7 P1 N2 C2 -34.52(12) . . . . ?
K1 P1 N2 C2 129.62(9) . . . . ?
O2 P1 N2 Fe1 -64.76(9) . . . . ?
C13 P1 N2 Fe1 60.78(8) . . . . ?
C7 P1 N2 Fe1 169.43(7) . . . . ?
K1 P1 N2 Fe1 -26.44(8) . . . . ?
O3 P2 N3 C4 -178.37(9) . . . . ?
C25 P2 N3 C4 -55.68(11) . . . . ?
C19 P2 N3 C4 57.39(11) . . . . ?
O3 P2 N3 Fe1 -21.09(9) . . . . ?
C25 P2 N3 Fe1 101.60(8) . . . . ?
C19 P2 N3 Fe1 -145.32(7) . . . . ?
O4 P3 N4 C6 91.81(11) . . . . ?
C37 P3 N4 C6 -143.75(10) . . . . ?
C31 P3 N4 C6 -32.40(12) . . . . ?
K1 P3 N4 C6 125.39(9) 3_667 . . . ?
O4 P3 N4 Fe1 -63.39(9) . . . . ?
C37 P3 N4 Fe1 61.05(8) . . . . ?
C31 P3 N4 Fe1 172.40(7) . . . . ?
K1 P3 N4 Fe1 -29.81(7) 3_667 . . . ?
C3 N1 C1 C2 -146.63(11) . . . . ?
C5 N1 C1 C2 85.61(12) . . . . ?
Fe1 N1 C1 C2 -29.51(11) . . . . ?
P1 N2 C2 C1 146.04(9) . . . . ?
Fe1 N2 C2 C1 -55.64(12) . . . . ?
N1 C1 C2 N2 54.81(13) . . . . ?
C1 N1 C3 C4 88.16(13) . . . . ?
C5 N1 C3 C4 -143.72(11) . . . . ?
Fe1 N1 C3 C4 -29.01(11) . . . . ?
P2 N3 C4 C3 109.09(11) . . . . ?
Fe1 N3 C4 C3 -50.71(13) . . . . ?
N1 C3 C4 N3 51.80(14) . . . . ?
C3 N1 C5 C6 82.74(13) . . . . ?
C1 N1 C5 C6 -148.90(11) . . . . ?
Fe1 N1 C5 C6 -32.86(12) . . . . ?
P3 N4 C6 C5 150.09(9) . . . . ?
Fe1 N4 C6 C5 -52.24(12) . . . . ?
N1 C5 C6 N4 55.54(14) . . . . ?
O2 P1 C7 C12 -173.64(11) . . . . ?
N2 P1 C7 C12 -41.23(13) . . . . ?
C13 P1 C7 C12 70.78(13) . . . . ?
K1 P1 C7 C12 163.52(9) . . . . ?
O2 P1 C7 C8 11.25(12) . . . . ?
N2 P1 C7 C8 143.66(10) . . . . ?
C13 P1 C7 C8 -104.33(11) . . . . ?
K1 P1 C7 C8 -11.59(15) . . . . ?
C12 C7 C8 C9 -0.5(2) . . . . ?
P1 C7 C8 C9 174.88(11) . . . . ?
C7 C8 C9 C10 1.1(2) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C9 C10 C11 C12 -0.8(2) . . . . ?
C10 C11 C12 C7 1.4(2) . . . . ?
C8 C7 C12 C11 -0.8(2) . . . . ?
P1 C7 C12 C11 -175.85(11) . . . . ?
O2 P1 C13 C18 164.15(11) . . . . ?
N2 P1 C13 C18 32.66(13) . . . . ?
C7 P1 C13 C18 -81.61(12) . . . . ?
K1 P1 C13 C18 137.53(12) . . . . ?
O2 P1 C13 C14 -21.92(12) . . . . ?
N2 P1 C13 C14 -153.42(11) . . . . ?
C7 P1 C13 C14 92.31(11) . . . . ?
K1 P1 C13 C14 -48.55(10) . . . . ?
C18 C13 C14 C15 -0.5(2) . . . . ?
P1 C13 C14 C15 -174.65(11) . . . . ?
C13 C14 C15 C16 1.2(2) . . . . ?
C14 C15 C16 C17 -1.1(2) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C14 C13 C18 C17 -0.3(2) . . . . ?
P1 C13 C18 C17 173.61(12) . . . . ?
C16 C17 C18 C13 0.4(2) . . . . ?
O3 P2 C19 C20 -104.92(11) . . . . ?
N3 P2 C19 C20 19.96(12) . . . . ?
C25 P2 C19 C20 137.24(11) . . . . ?
O3 P2 C19 C24 71.52(12) . . . . ?
N3 P2 C19 C24 -163.60(11) . . . . ?
C25 P2 C19 C24 -46.33(12) . . . . ?
C24 C19 C20 C21 1.2(2) . . . . ?
P2 C19 C20 C21 177.75(11) . . . . ?
C19 C20 C21 C22 0.3(2) . . . . ?
C20 C21 C22 C23 -1.1(2) . . . . ?
C21 C22 C23 C24 0.5(2) . . . . ?
C20 C19 C24 C23 -1.9(2) . . . . ?
P2 C19 C24 C23 -178.36(11) . . . . ?
C22 C23 C24 C19 1.0(2) . . . . ?
O3 P2 C25 C30 25.33(13) . . . . ?
N3 P2 C25 C30 -99.76(12) . . . . ?
C19 P2 C25 C30 145.28(11) . . . . ?
O3 P2 C25 C26 -155.28(13) . . . . ?
N3 P2 C25 C26 79.63(14) . . . . ?
C19 P2 C25 C26 -35.32(14) . . . . ?
C30 C25 C26 C27 0.3(2) . . . . ?
P2 C25 C26 C27 -179.13(13) . . . . ?
C25 C26 C27 C28 -1.0(3) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C28 C29 C30 C25 -1.1(2) . . . . ?
C26 C25 C30 C29 0.8(2) . . . . ?
P2 C25 C30 C29 -179.79(12) . . . . ?
O4 P3 C31 C36 157.73(11) . . . . ?
N4 P3 C31 C36 -71.93(12) . . . . ?
C37 P3 C31 C36 39.43(13) . . . . ?
K1 P3 C31 C36 146.77(9) 3_667 . . . ?
O4 P3 C31 C32 -22.42(12) . . . . ?
N4 P3 C31 C32 107.92(11) . . . . ?
C37 P3 C31 C32 -140.72(11) . . . . ?
K1 P3 C31 C32 -33.37(15) 3_667 . . . ?
C36 C31 C32 C33 0.5(2) . . . . ?
P3 C31 C32 C33 -179.38(11) . . . . ?
C31 C32 C33 C34 -1.0(2) . . . . ?
C32 C33 C34 C35 0.4(2) . . . . ?
C33 C34 C35 C36 0.7(2) . . . . ?
C34 C35 C36 C31 -1.2(2) . . . . ?
C32 C31 C36 C35 0.6(2) . . . . ?
P3 C31 C36 C35 -179.55(11) . . . . ?
O4 P3 C37 C38 148.58(11) . . . . ?
N4 P3 C37 C38 18.98(12) . . . . ?
C31 P3 C37 C38 -94.61(11) . . . . ?
K1 P3 C37 C38 119.90(11) 3_667 . . . ?
O4 P3 C37 C42 -33.65(11) . . . . ?
N4 P3 C37 C42 -163.25(10) . . . . ?
C31 P3 C37 C42 83.16(11) . . . . ?
K1 P3 C37 C42 -62.33(10) 3_667 . . . ?
C42 C37 C38 C39 1.33(19) . . . . ?
P3 C37 C38 C39 179.07(10) . . . . ?
C42 C37 C38 K1 65.94(11) . . . . ?
P3 C37 C38 K1 -116.33(9) . . . . ?
C37 C38 C39 C40 -1.5(2) . . . . ?
K1 C38 C39 C40 -72.88(12) . . . . ?
C37 C38 C39 K1 71.40(12) . . . . ?
C38 C39 C40 C41 0.5(2) . . . . ?
K1 C39 C40 C41 -76.59(12) . . . . ?
C38 C39 C40 K1 77.06(12) . . . . ?
C39 C40 C41 C42 0.7(2) . . . . ?
K1 C40 C41 C42 -72.56(12) . . . . ?
C39 C40 C41 K1 73.21(11) . . . . ?
C40 C41 C42 C37 -0.8(2) . . . . ?
K1 C41 C42 C37 -66.68(12) . . . . ?
C38 C37 C42 C41 -0.21(19) . . . . ?
P3 C37 C42 C41 -178.09(10) . . . . ?

_refine_diff_density_max         0.626
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.059



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether, acetonitrile'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_asb608
_database_code_depnum_ccdc_archive 'CCDC 2072602'
loop_
_audit_author_name
_audit_author_address
'Joseph W. Ziller'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2021-03-23 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H64 Cu F3 Fe N7 O7 P3 S'
_chemical_formula_weight         1200.46

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'
Cu Cu 0.3201 1.2651 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   14.8537(13)
_cell_length_b                   17.1335(15)
_cell_length_c                   21.4044(19)
_cell_angle_alpha                90.9050(15)
_cell_angle_beta                 91.3032(14)
_cell_angle_gamma                98.1532(14)
_cell_volume                     5389.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9787
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      30.49

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             2496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.131
_exptl_absorpt_coefficient_mu    0.860
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
84207 Corrected reflections written to file asb608s.hkl 
Estimated minimum and maximum transmission:  0.6699  0.7461 
The ratio (0.8979) 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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84207
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.201
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             31356
_reflns_number_gt                25498
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
A yellow crystal of approximate dimensions 0.276 x 0.189 x 0.131 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 (90 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.  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. The hydroxide 
hydrogen atoms (H1 and H8) 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 the 
formula-unit present (Z = 4).  Disordered atoms were included as 
isotropic atoms using multiple components with partial site-occupancy 
factors. 
  
Least-squares analysis yielded wR2 = 0.0899 and Goof = 1.026 for 
1396 variables refined against 31356 data (0.70 Å), R1 = 0.0355 
for those 25498 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)+(0.0421P)²+2.2901P] 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         31356
_refine_ls_number_parameters     1396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form 
_vrf_PLAT201_asb608              
; 
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          9 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
Cu1 Cu 0.54376(2) 0.32988(2) 0.74991(2) 0.01150(4) Uani 1 1 d . . . . .
Fe1 Fe 0.75574(2) 0.30652(2) 0.80457(2) 0.00970(5) Uani 1 1 d . . . . .
P1 P 0.77238(3) 0.13308(2) 0.74080(2) 0.01263(8) Uani 1 1 d . . . . .
P2 P 0.74754(3) 0.47490(2) 0.74058(2) 0.01264(8) Uani 1 1 d . . . . .
P3 P 0.59856(3) 0.32231(2) 0.90176(2) 0.01161(8) Uani 1 1 d . . . . .
O1 O 0.64984(7) 0.27811(7) 0.75332(5) 0.0128(2) Uani 1 1 d . . . . .
H1 H 0.6451(16) 0.2310(14) 0.7435(11) 0.032(6) Uiso 1 1 d . . . . .
O2 O 0.67261(8) 0.13033(7) 0.72631(6) 0.0169(2) Uani 1 1 d . . . . .
O3 O 0.64723(8) 0.44834(7) 0.73779(5) 0.0156(2) Uani 1 1 d . . . . .
O4 O 0.54720(8) 0.34097(7) 0.84391(5) 0.0146(2) Uani 1 1 d . . . . .
N1 N 0.88012(9) 0.32624(8) 0.86353(6) 0.0130(3) Uani 1 1 d . . . . .
N2 N 0.81693(9) 0.21288(8) 0.77950(6) 0.0130(3) Uani 1 1 d . . . . .
N3 N 0.80428(9) 0.41671(8) 0.77995(7) 0.0147(3) Uani 1 1 d . . . . .
N4 N 0.70191(9) 0.30662(8) 0.88959(6) 0.0142(3) Uani 1 1 d . . . . .
N5 N 0.52706(10) 0.32195(8) 0.65135(6) 0.0161(3) Uani 1 1 d . . . . .
N6 N 0.43398(10) 0.38899(9) 0.74624(7) 0.0173(3) Uani 1 1 d . . . . .
N7 N 0.42921(10) 0.22049(8) 0.74082(7) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.90767(11) 0.20741(10) 0.80738(8) 0.0155(3) Uani 1 1 d . . . . .
H1A H 0.9470 0.1881 0.7756 0.019 Uiso 1 1 calc R U . . .
H1B H 0.9020 0.1698 0.8422 0.019 Uiso 1 1 calc R U . . .
C2 C 0.94944(10) 0.28822(9) 0.83139(8) 0.0147(3) Uani 1 1 d . . . . .
H2A H 1.0007 0.2833 0.8607 0.018 Uiso 1 1 calc R U . . .
H2B H 0.9733 0.3209 0.7961 0.018 Uiso 1 1 calc R U . . .
C3 C 0.89574(11) 0.44781(10) 0.80498(9) 0.0196(3) Uani 1 1 d . . . . .
H3A H 0.9024 0.5060 0.8090 0.024 Uiso 1 1 calc R U . . .
H3B H 0.9425 0.4338 0.7763 0.024 Uiso 1 1 calc R U . . .
C4 C 0.90814(12) 0.41219(10) 0.86865(8) 0.0187(3) Uani 1 1 d . . . . .
H4A H 0.9727 0.4237 0.8828 0.022 Uiso 1 1 calc R U . . .
H4B H 0.8706 0.4354 0.8997 0.022 Uiso 1 1 calc R U . . .
C5 C 0.76519(11) 0.31140(12) 0.94418(8) 0.0202(3) Uani 1 1 d . . . . .
H5A H 0.7393 0.2752 0.9768 0.024 Uiso 1 1 calc R U . . .
H5B H 0.7746 0.3657 0.9620 0.024 Uiso 1 1 calc R U . . .
C6 C 0.85514(11) 0.28880(11) 0.92349(8) 0.0180(3) Uani 1 1 d . . . . .
H6A H 0.9031 0.3062 0.9556 0.022 Uiso 1 1 calc R U . . .
H6B H 0.8499 0.2308 0.9186 0.022 Uiso 1 1 calc R U . . .
C7 C 0.79259(11) 0.05191(9) 0.79033(8) 0.0151(3) Uani 1 1 d . . . . .
C8 C 0.73928(12) 0.04149(11) 0.84302(8) 0.0211(3) Uani 1 1 d . . . . .
H8A H 0.6911 0.0718 0.8483 0.025 Uiso 1 1 calc R U . . .
C9 C 0.75578(14) -0.01273(12) 0.88801(9) 0.0282(4) Uani 1 1 d . . . . .
H9 H 0.7187 -0.0194 0.9236 0.034 Uiso 1 1 calc R U . . .
C10 C 0.82585(16) -0.05686(11) 0.88112(9) 0.0316(5) Uani 1 1 d . . . . .
H10 H 0.8372 -0.0937 0.9120 0.038 Uiso 1 1 calc R U . . .
C11 C 0.87942(16) -0.04735(12) 0.82906(10) 0.0326(5) Uani 1 1 d . . . . .
H11 H 0.9274 -0.0780 0.8240 0.039 Uiso 1 1 calc R U . . .
C12 C 0.86323(13) 0.00706(11) 0.78394(9) 0.0247(4) Uani 1 1 d . . . . .
H12 H 0.9007 0.0137 0.7485 0.030 Uiso 1 1 calc R U . . .
C13 C 0.83526(11) 0.12370(10) 0.67038(8) 0.0170(3) Uani 1 1 d . . . . .
C14 C 0.82926(13) 0.05147(12) 0.63794(9) 0.0251(4) Uani 1 1 d . . . . .
H14 H 0.7937 0.0061 0.6540 0.030 Uiso 1 1 calc R U . . .
C15 C 0.87481(15) 0.04542(14) 0.58245(9) 0.0330(5) Uani 1 1 d . . . . .
H15 H 0.8706 -0.0039 0.5609 0.040 Uiso 1 1 calc R U . . .
C16 C 0.92594(14) 0.11110(15) 0.55891(9) 0.0353(5) Uani 1 1 d . . . . .
H16 H 0.9576 0.1068 0.5212 0.042 Uiso 1 1 calc R U . . .
C17 C 0.93170(13) 0.18342(14) 0.58968(9) 0.0322(5) Uani 1 1 d . . . . .
H17 H 0.9664 0.2287 0.5727 0.039 Uiso 1 1 calc R U . . .
C18 C 0.88654(12) 0.18998(12) 0.64579(8) 0.0231(4) Uani 1 1 d . . . . .
H18 H 0.8909 0.2395 0.6670 0.028 Uiso 1 1 calc R U . . .
C19 C 0.79042(12) 0.48407(10) 0.66191(8) 0.0194(3) Uani 1 1 d . . . . .
C20 C 0.85992(14) 0.44344(12) 0.64312(9) 0.0279(4) Uani 1 1 d . . . . .
H20 H 0.8878 0.4123 0.6721 0.033 Uiso 1 1 calc R U . . .
C21 C 0.88901(17) 0.44835(16) 0.58124(11) 0.0443(6) Uani 1 1 d . . . . .
H21 H 0.9363 0.4203 0.5682 0.053 Uiso 1 1 calc R U . . .
C22 C 0.84854(19) 0.49427(17) 0.53925(11) 0.0490(7) Uani 1 1 d . . . . .
H22 H 0.8687 0.4979 0.4975 0.059 Uiso 1 1 calc R U . . .
C23 C 0.77970(18) 0.53444(16) 0.55731(10) 0.0434(6) Uani 1 1 d . . . . .
H23 H 0.7524 0.5658 0.5281 0.052 Uiso 1 1 calc R U . . .
C24 C 0.75007(15) 0.52931(12) 0.61794(9) 0.0287(4) Uani 1 1 d . . . . .
H24 H 0.7018 0.5567 0.6301 0.034 Uiso 1 1 calc R U . . .
C25 C 0.77287(11) 0.57255(9) 0.77695(8) 0.0154(3) Uani 1 1 d . . . . .
C26 C 0.80100(12) 0.64214(10) 0.74553(9) 0.0201(3) Uani 1 1 d . . . . .
H26 H 0.8091 0.6408 0.7016 0.024 Uiso 1 1 calc R U . . .
C27 C 0.81721(13) 0.71377(11) 0.77880(10) 0.0260(4) Uani 1 1 d . . . . .
H27 H 0.8357 0.7611 0.7571 0.031 Uiso 1 1 calc R U . . .
C28 C 0.80686(13) 0.71680(11) 0.84241(10) 0.0290(4) Uani 1 1 d . . . . .
H28 H 0.8188 0.7658 0.8645 0.035 Uiso 1 1 calc R U . . .
C29 C 0.77892(14) 0.64808(12) 0.87414(9) 0.0284(4) Uani 1 1 d . . . . .
H29 H 0.7713 0.6499 0.9181 0.034 Uiso 1 1 calc R U . . .
C30 C 0.76215(13) 0.57674(11) 0.84168(8) 0.0219(4) Uani 1 1 d . . . . .
H30 H 0.7430 0.5298 0.8637 0.026 Uiso 1 1 calc R U . . .
C31 C 0.60127(11) 0.40186(9) 0.95801(7) 0.0142(3) Uani 1 1 d . . . . .
C32 C 0.60045(11) 0.47847(10) 0.93715(8) 0.0181(3) Uani 1 1 d . . . . .
H32 H 0.5913 0.4874 0.8939 0.022 Uiso 1 1 calc R U . . .
C33 C 0.61301(12) 0.54188(10) 0.97942(9) 0.0215(4) Uani 1 1 d . . . . .
H33 H 0.6132 0.5940 0.9649 0.026 Uiso 1 1 calc R U . . .
C34 C 0.62525(12) 0.52907(10) 1.04247(9) 0.0219(4) Uani 1 1 d . . . . .
H34 H 0.6342 0.5725 1.0711 0.026 Uiso 1 1 calc R U . . .
C35 C 0.62454(12) 0.45314(10) 1.06408(8) 0.0195(3) Uani 1 1 d . . . . .
H35 H 0.6316 0.4444 1.1075 0.023 Uiso 1 1 calc R U . . .
C36 C 0.61349(11) 0.38996(10) 1.02182(8) 0.0163(3) Uani 1 1 d . . . . .
H36 H 0.6143 0.3380 1.0365 0.020 Uiso 1 1 calc R U . . .
C37 C 0.53652(11) 0.23572(9) 0.93659(7) 0.0134(3) Uani 1 1 d . . . . .
C38 C 0.44909(11) 0.23736(10) 0.95905(7) 0.0157(3) Uani 1 1 d . . . . .
H38 H 0.4262 0.2862 0.9627 0.019 Uiso 1 1 calc R U . . .
C39 C 0.39557(12) 0.16831(11) 0.97598(8) 0.0204(3) Uani 1 1 d . . . . .
H39 H 0.3364 0.1698 0.9914 0.024 Uiso 1 1 calc R U . . .
C40 C 0.42910(13) 0.09677(11) 0.97028(8) 0.0226(4) Uani 1 1 d . . . . .
H40 H 0.3919 0.0491 0.9806 0.027 Uiso 1 1 calc R U . . .
C41 C 0.51652(13) 0.09477(10) 0.94966(8) 0.0215(4) Uani 1 1 d . . . . .
H41 H 0.5397 0.0460 0.9469 0.026 Uiso 1 1 calc R U . . .
C42 C 0.57038(12) 0.16409(10) 0.93299(8) 0.0169(3) Uani 1 1 d . . . . .
H42 H 0.6304 0.1626 0.9191 0.020 Uiso 1 1 calc R U . . .
C43 C 0.61463(12) 0.32134(11) 0.62004(8) 0.0209(3) Uani 1 1 d . . . . .
H43A H 0.6581 0.3665 0.6351 0.031 Uiso 1 1 calc R U . . .
H43B H 0.6052 0.3248 0.5748 0.031 Uiso 1 1 calc R U . . .
H43C H 0.6386 0.2723 0.6295 0.031 Uiso 1 1 calc R U . . .
C44 C 0.49266(13) 0.39738(11) 0.63869(8) 0.0222(4) Uani 1 1 d . . . . .
H44A H 0.4733 0.3985 0.5942 0.027 Uiso 1 1 calc R U . . .
H44B H 0.5420 0.4419 0.6468 0.027 Uiso 1 1 calc R U . . .
C45 C 0.41301(13) 0.40668(11) 0.67980(8) 0.0235(4) Uani 1 1 d . . . . .
H45A H 0.3989 0.4613 0.6772 0.028 Uiso 1 1 calc R U . . .
H45B H 0.3587 0.3705 0.6646 0.028 Uiso 1 1 calc R U . . .
C46 C 0.45070(12) 0.46341(10) 0.78405(9) 0.0214(4) Uani 1 1 d . . . . .
H46A H 0.4622 0.4512 0.8278 0.032 Uiso 1 1 calc R U . . .
H46B H 0.3972 0.4908 0.7810 0.032 Uiso 1 1 calc R U . . .
H46C H 0.5037 0.4973 0.7682 0.032 Uiso 1 1 calc R U . . .
C47 C 0.35732(12) 0.33488(11) 0.77339(9) 0.0233(4) Uani 1 1 d . . . . .
H47A H 0.3006 0.3587 0.7688 0.028 Uiso 1 1 calc R U . . .
H47B H 0.3699 0.3294 0.8186 0.028 Uiso 1 1 calc R U . . .
C48 C 0.34301(12) 0.25342(11) 0.74231(9) 0.0233(4) Uani 1 1 d . . . . .
H48A H 0.2978 0.2179 0.7657 0.028 Uiso 1 1 calc R U . . .
H48B H 0.3189 0.2571 0.6991 0.028 Uiso 1 1 calc R U . . .
C49 C 0.43379(13) 0.16141(10) 0.78912(8) 0.0218(4) Uani 1 1 d . . . . .
H49A H 0.4940 0.1443 0.7894 0.033 Uiso 1 1 calc R U . . .
H49B H 0.3871 0.1159 0.7802 0.033 Uiso 1 1 calc R U . . .
H49C H 0.4233 0.1845 0.8300 0.033 Uiso 1 1 calc R U . . .
C50 C 0.44875(12) 0.18828(10) 0.67890(8) 0.0210(3) Uani 1 1 d . . . . .
H50A H 0.3979 0.1473 0.6654 0.025 Uiso 1 1 calc R U . . .
H50B H 0.5046 0.1631 0.6823 0.025 Uiso 1 1 calc R U . . .
C51 C 0.46141(12) 0.25183(11) 0.63025(8) 0.0208(3) Uani 1 1 d . . . . .
H51A H 0.4835 0.2296 0.5915 0.025 Uiso 1 1 calc R U . . .
H51B H 0.4018 0.2688 0.6203 0.025 Uiso 1 1 calc R U . . .
Cu2 Cu 0.40923(2) 0.81891(2) 0.74909(2) 0.01103(4) Uani 1 1 d . . . . .
Fe2 Fe 0.19889(2) 0.73966(2) 0.69362(2) 0.01065(5) Uani 1 1 d . . . . .
P4 P 0.19310(3) 0.56430(2) 0.75145(2) 0.01577(8) Uani 1 1 d . . . . .
P5 P 0.20001(3) 0.90096(2) 0.77040(2) 0.01438(8) Uani 1 1 d . . . . .
P6 P 0.35396(3) 0.80400(2) 0.59839(2) 0.01187(8) Uani 1 1 d . . . . .
O8 O 0.30930(8) 0.73632(7) 0.73927(6) 0.0140(2) Uani 1 1 d . . . . .
H8 H 0.3156(16) 0.6978(14) 0.7468(11) 0.025(6) Uiso 1 1 d . . . . .
O9 O 0.29358(8) 0.58532(7) 0.76297(7) 0.0238(3) Uani 1 1 d . . . . .
O10 O 0.30024(8) 0.89893(7) 0.77218(5) 0.0163(2) Uani 1 1 d . . . . .
O11 O 0.40674(8) 0.83705(7) 0.65610(5) 0.0144(2) Uani 1 1 d . . . . .
N8 N 0.07047(9) 0.72909(8) 0.63755(7) 0.0157(3) Uani 1 1 d . . . . .
N9 N 0.14827(9) 0.62523(8) 0.70647(7) 0.0156(3) Uani 1 1 d . . . . .
N10 N 0.14186(9) 0.82411(8) 0.73510(7) 0.0166(3) Uani 1 1 d . . . . .
N11 N 0.24759(9) 0.77451(8) 0.61038(6) 0.0154(3) Uani 1 1 d . . . . .
N12 N 0.42936(10) 0.80607(9) 0.84767(6) 0.0186(3) Uani 1 1 d . . . . .
N13 N 0.51113(9) 0.91140(8) 0.75962(6) 0.0162(3) Uani 1 1 d . . . . .
N14 N 0.53267(10) 0.74559(9) 0.75036(7) 0.0197(3) Uani 1 1 d . . . . .
C53 C 0.05883(12) 0.59544(10) 0.67743(9) 0.0211(4) Uani 1 1 d . . . . .
H53A H 0.0222 0.5610 0.7070 0.025 Uiso 0.53 1 calc R U P A 1
H53B H 0.0671 0.5637 0.6395 0.025 Uiso 0.53 1 calc R U P A 1
H53C H 0.0109 0.5975 0.7085 0.025 Uiso 0.47 1 calc R U P B 2
H53D H 0.0577 0.5397 0.6641 0.025 Uiso 0.47 1 calc R U P B 2
C54B C 0.0396(3) 0.6433(2) 0.62218(18) 0.0208(7) Uiso 0.47 1 d . . P C 2
H54A H -0.0264 0.6347 0.6118 0.025 Uiso 0.47 1 calc R U P C 2
H54B H 0.0723 0.6268 0.5855 0.025 Uiso 0.47 1 calc R U P C 2
C54 C 0.0095(2) 0.66348(18) 0.66020(15) 0.0170(6) Uiso 0.53 1 d . . P C 1
H54C H -0.0375 0.6457 0.6276 0.020 Uiso 0.53 1 calc R U P C 1
H54D H -0.0215 0.6807 0.6974 0.020 Uiso 0.53 1 calc R U P C 1
C55 C 0.04844(12) 0.83143(11) 0.71398(10) 0.0248(4) Uani 1 1 d . . . . .
H55A H 0.0376 0.8869 0.7187 0.030 Uiso 0.53 1 calc R U P C 1
H55B H 0.0042 0.7982 0.7397 0.030 Uiso 0.53 1 calc R U P C 1
H55C H 0.0499 0.8772 0.6862 0.030 Uiso 0.47 1 calc R U P C 2
H55D H 0.0121 0.8415 0.7507 0.030 Uiso 0.47 1 calc R U P C 2
C56B C 0.0029(3) 0.7580(2) 0.67939(17) 0.0187(7) Uiso 0.47 1 d . . P C 2
H56A H -0.0190 0.7168 0.7096 0.022 Uiso 0.47 1 calc R U P C 2
H56B H -0.0500 0.7703 0.6544 0.022 Uiso 0.47 1 calc R U P C 2
C56 C 0.0363(2) 0.8057(2) 0.64730(17) 0.0241(7) Uiso 0.53 1 d . . P C 1
H56C H 0.0699 0.8461 0.6207 0.029 Uiso 0.53 1 calc R U P C 1
H56D H -0.0289 0.8002 0.6350 0.029 Uiso 0.53 1 calc R U P C 1
C57 C 0.18209(12) 0.76873(13) 0.55715(8) 0.0258(4) Uani 1 1 d . . . . .
H57A H 0.2093 0.7471 0.5200 0.031 Uiso 0.53 1 calc R U P C 1
H57B H 0.1681 0.8220 0.5470 0.031 Uiso 0.53 1 calc R U P C 1
H57C H 0.1815 0.7177 0.5347 0.031 Uiso 0.47 1 calc R U P C 2
H57D H 0.2002 0.8117 0.5276 0.031 Uiso 0.47 1 calc R U P C 2
C58B C 0.0869(3) 0.7751(2) 0.58164(18) 0.0228(8) Uiso 0.47 1 d . . P C 2
H58A H 0.0819 0.8310 0.5912 0.027 Uiso 0.47 1 calc R U P C 2
H58B H 0.0403 0.7558 0.5491 0.027 Uiso 0.47 1 calc R U P C 2
C58 C 0.0974(2) 0.7173(2) 0.57227(16) 0.0221(7) Uiso 0.53 1 d . . P C 1
H58C H 0.1059 0.6615 0.5657 0.027 Uiso 0.53 1 calc R U P C 1
H58D H 0.0478 0.7283 0.5435 0.027 Uiso 0.53 1 calc R U P C 1
C59 C 0.16919(11) 0.46856(10) 0.71255(8) 0.0162(3) Uani 1 1 d . . . . .
C60 C 0.19614(13) 0.46443(11) 0.65052(9) 0.0228(4) Uani 1 1 d . . . . .
H60 H 0.2244 0.5108 0.6312 0.027 Uiso 1 1 calc R U . . .
C61 C 0.18246(13) 0.39434(11) 0.61681(9) 0.0251(4) Uani 1 1 d . . . . .
H61 H 0.2011 0.3926 0.5747 0.030 Uiso 1 1 calc R U . . .
C62 C 0.14128(13) 0.32625(11) 0.64471(9) 0.0242(4) Uani 1 1 d . . . . .
H62 H 0.1317 0.2778 0.6217 0.029 Uiso 1 1 calc R U . . .
C63 C 0.11417(13) 0.32905(10) 0.70597(9) 0.0226(4) Uani 1 1 d . . . . .
H63 H 0.0861 0.2824 0.7250 0.027 Uiso 1 1 calc R U . . .
C64 C 0.12776(11) 0.40007(10) 0.73991(8) 0.0179(3) Uani 1 1 d . . . . .
H64 H 0.1086 0.4016 0.7819 0.021 Uiso 1 1 calc R U . . .
C65 C 0.13748(12) 0.55960(10) 0.82606(8) 0.0216(4) Uani 1 1 d . . . . .
C66 C 0.16318(14) 0.51013(12) 0.87289(9) 0.0297(4) Uani 1 1 d . . . . .
H66 H 0.2050 0.4745 0.8640 0.036 Uiso 1 1 calc R U . . .
C67 C 0.12754(17) 0.51313(15) 0.93234(10) 0.0410(6) Uani 1 1 d . . . . .
H67 H 0.1448 0.4793 0.9639 0.049 Uiso 1 1 calc R U . . .
C68 C 0.06752(18) 0.56483(15) 0.94556(10) 0.0435(6) Uani 1 1 d . . . . .
H68 H 0.0439 0.5668 0.9863 0.052 Uiso 1 1 calc R U . . .
C69 C 0.04110(17) 0.61415(13) 0.90006(11) 0.0393(6) Uani 1 1 d . . . . .
H69 H -0.0006 0.6496 0.9094 0.047 Uiso 1 1 calc R U . . .
C70 C 0.07636(14) 0.61124(11) 0.84038(10) 0.0279(4) Uani 1 1 d . . . . .
H70 H 0.0584 0.6450 0.8091 0.033 Uiso 1 1 calc R U . . .
C71 C 0.15646(12) 0.90994(10) 0.84820(8) 0.0193(3) Uani 1 1 d . . . . .
C72 C 0.09579(13) 0.84943(11) 0.87264(9) 0.0255(4) Uani 1 1 d . . . . .
H72 H 0.0763 0.8031 0.8482 0.031 Uiso 1 1 calc R U . . .
C73 C 0.06335(16) 0.85635(14) 0.93302(10) 0.0351(5) Uani 1 1 d . . . . .
H73 H 0.0225 0.8147 0.9498 0.042 Uiso 1 1 calc R U . . .
C74 C 0.09115(18) 0.92416(15) 0.96809(10) 0.0416(6) Uani 1 1 d . . . . .
H74 H 0.0683 0.9294 1.0088 0.050 Uiso 1 1 calc R U . . .
C75 C 0.15196(18) 0.98450(14) 0.94457(10) 0.0400(5) Uani 1 1 d . . . . .
H75 H 0.1710 1.0309 0.9691 0.048 Uiso 1 1 calc R U . . .
C76 C 0.18508(15) 0.97704(12) 0.88505(9) 0.0299(4) Uani 1 1 d . . . . .
H76 H 0.2277 1.0181 0.8692 0.036 Uiso 1 1 calc R U . . .
C77 C 0.17580(12) 0.98602(10) 0.72775(8) 0.0179(3) Uani 1 1 d . . . . .
C78 C 0.11807(13) 1.03883(11) 0.74593(9) 0.0260(4) Uani 1 1 d . . . . .
H78 H 0.0922 1.0355 0.7861 0.031 Uiso 1 1 calc R U . . .
C79 C 0.09833(15) 1.09669(12) 0.70489(11) 0.0351(5) Uani 1 1 d . . . . .
H79 H 0.0589 1.1328 0.7174 0.042 Uiso 1 1 calc R U . . .
C80 C 0.13512(15) 1.10229(12) 0.64668(10) 0.0319(5) Uani 1 1 d . . . . .
H80 H 0.1207 1.1419 0.6191 0.038 Uiso 1 1 calc R U . . .
C81 C 0.19295(16) 1.05054(13) 0.62820(10) 0.0341(5) Uani 1 1 d . . . . .
H81 H 0.2191 1.0547 0.5881 0.041 Uiso 1 1 calc R U . . .
C82 C 0.21280(15) 0.99235(12) 0.66853(9) 0.0302(4) Uani 1 1 d . . . . .
H82 H 0.2521 0.9564 0.6556 0.036 Uiso 1 1 calc R U . . .
C83 C 0.36685(11) 0.87788(10) 0.53857(7) 0.0146(3) Uani 1 1 d . . . . .
C84 C 0.37899(12) 0.95743(10) 0.55617(8) 0.0192(3) Uani 1 1 d . . . . .
H84 H 0.3827 0.9721 0.5992 0.023 Uiso 1 1 calc R U . . .
C85 C 0.38564(14) 1.01531(11) 0.51118(9) 0.0248(4) Uani 1 1 d . . . . .
H85 H 0.3931 1.0694 0.5234 0.030 Uiso 1 1 calc R U . . .
C86 C 0.38126(13) 0.99370(11) 0.44819(9) 0.0245(4) Uani 1 1 d . . . . .
H86 H 0.3858 1.0333 0.4174 0.029 Uiso 1 1 calc R U . . .
C87 C 0.37038(12) 0.91546(11) 0.43017(8) 0.0218(4) Uani 1 1 d . . . . .
H87 H 0.3684 0.9011 0.3871 0.026 Uiso 1 1 calc R U . . .
C88 C 0.36236(12) 0.85754(10) 0.47512(8) 0.0183(3) Uani 1 1 d . . . . .
H88 H 0.3537 0.8035 0.4625 0.022 Uiso 1 1 calc R U . . .
C89 C 0.40605(11) 0.72224(9) 0.56835(7) 0.0135(3) Uani 1 1 d . . . . .
C90 C 0.49488(11) 0.73485(10) 0.54649(7) 0.0160(3) Uani 1 1 d . . . . .
H90 H 0.5240 0.7872 0.5406 0.019 Uiso 1 1 calc R U . . .
C91 C 0.54089(12) 0.67196(11) 0.53329(8) 0.0199(3) Uani 1 1 d . . . . .
H91 H 0.6013 0.6811 0.5186 0.024 Uiso 1 1 calc R U . . .
C92 C 0.49820(13) 0.59548(11) 0.54164(8) 0.0214(4) Uani 1 1 d . . . . .
H92 H 0.5303 0.5523 0.5339 0.026 Uiso 1 1 calc R U . . .
C93 C 0.40943(13) 0.58176(10) 0.56115(8) 0.0222(4) Uani 1 1 d . . . . .
H93 H 0.3800 0.5292 0.5654 0.027 Uiso 1 1 calc R U . . .
C94 C 0.36296(12) 0.64501(10) 0.57458(8) 0.0189(3) Uani 1 1 d . . . . .
H94 H 0.3019 0.6355 0.5880 0.023 Uiso 1 1 calc R U . . .
C95 C 0.34292(14) 0.79065(14) 0.88046(9) 0.0307(5) Uani 1 1 d . . . . .
H95A H 0.3075 0.8339 0.8732 0.046 Uiso 1 1 calc R U . . .
H95B H 0.3553 0.7867 0.9254 0.046 Uiso 1 1 calc R U . . .
H95C H 0.3083 0.7410 0.8647 0.046 Uiso 1 1 calc R U . . .
C96B C 0.4512(4) 0.8941(3) 0.8660(3) 0.0196(11) Uiso 0.32 1 d . . P D 2
H96A H 0.3974 0.9210 0.8579 0.024 Uiso 0.32 1 calc R U P D 2
H96B H 0.4683 0.9003 0.9109 0.024 Uiso 0.32 1 calc R U P D 2
C96 C 0.49363(19) 0.87600(15) 0.87089(12) 0.0202(5) Uiso 0.68 1 d . . P D 1
H96C H 0.5552 0.8611 0.8768 0.024 Uiso 0.68 1 calc R U P D 1
H96D H 0.4736 0.8940 0.9118 0.024 Uiso 0.68 1 calc R U P D 1
C97B C 0.5285(4) 0.9287(3) 0.8272(3) 0.0190(11) Uiso 0.32 1 d . . P D 2
H97A H 0.5393 0.9866 0.8342 0.023 Uiso 0.32 1 calc R U P D 2
H97B H 0.5842 0.9074 0.8407 0.023 Uiso 0.32 1 calc R U P D 2
C97 C 0.4969(2) 0.94228(16) 0.82474(12) 0.0187(5) Uiso 0.68 1 d . . P D 1
H97C H 0.5472 0.9845 0.8366 0.022 Uiso 0.68 1 calc R U P D 1
H97D H 0.4392 0.9649 0.8255 0.022 Uiso 0.68 1 calc R U P D 1
C98 C 0.49733(13) 0.97762(10) 0.71853(9) 0.0238(4) Uani 1 1 d . . . . .
H98A H 0.5037 0.9618 0.6748 0.036 Uiso 1 1 calc R U . . .
H98B H 0.5429 1.0233 0.7292 0.036 Uiso 1 1 calc R U . . .
H98C H 0.4363 0.9915 0.7243 0.036 Uiso 1 1 calc R U . . .
C99 C 0.60222(19) 0.88845(16) 0.75322(15) 0.0198(6) Uiso 0.68 1 d . . P D 1
H99A H 0.6308 0.8861 0.7953 0.024 Uiso 0.68 1 calc R U P D 1
H99B H 0.6404 0.9292 0.7295 0.024 Uiso 0.68 1 calc R U P D 1
C99B C 0.5934(4) 0.8784(4) 0.7304(3) 0.0206(12) Uiso 0.32 1 d . . P D 2
H99C H 0.5821 0.8717 0.6847 0.025 Uiso 0.32 1 calc R U P D 2
H99D H 0.6485 0.9178 0.7371 0.025 Uiso 0.32 1 calc R U P D 2
C100 C 0.59966(17) 0.80900(15) 0.72006(12) 0.0183(5) Uiso 0.68 1 d . . P D 1
H10A H 0.6612 0.7932 0.7215 0.022 Uiso 0.68 1 calc R U P D 1
H10B H 0.5816 0.8137 0.6756 0.022 Uiso 0.68 1 calc R U P D 1
C101 C 0.52356(14) 0.67635(11) 0.70894(9) 0.0245(4) Uani 1 1 d . . . . .
H10C H 0.4729 0.6377 0.7223 0.037 Uiso 1 1 calc R U . . .
H10D H 0.5800 0.6529 0.7107 0.037 Uiso 1 1 calc R U . . .
H10E H 0.5116 0.6920 0.6660 0.037 Uiso 1 1 calc R U . . .
C102 C 0.5127(4) 0.7029(3) 0.8164(2) 0.0189(10) Uiso 0.32 1 d . . P D 2
H10F H 0.4594 0.6612 0.8113 0.023 Uiso 0.32 1 calc R U P D 2
H10G H 0.5657 0.6774 0.8294 0.023 Uiso 0.32 1 calc R U P D 2
C103 C 0.47502(18) 0.73168(17) 0.85408(13) 0.0188(5) Uiso 0.68 1 d . . P D 1
H10H H 0.4943 0.7270 0.8983 0.023 Uiso 0.68 1 calc R U P D 1
H10I H 0.4298 0.6850 0.8431 0.023 Uiso 0.68 1 calc R U P D 1
C105 C 0.6121(4) 0.8002(3) 0.7567(3) 0.0198(11) Uiso 0.32 1 d . . P D 2
H10J H 0.6620 0.7809 0.7338 0.024 Uiso 0.32 1 calc R U P D 2
H10K H 0.6309 0.8072 0.8013 0.024 Uiso 0.32 1 calc R U P D 2
C106 C 0.55680(19) 0.73101(16) 0.81328(12) 0.0199(5) Uiso 0.68 1 d . . P D 1
H10L H 0.6066 0.7721 0.8283 0.024 Uiso 0.68 1 calc R U P D 1
H10M H 0.5787 0.6792 0.8157 0.024 Uiso 0.68 1 calc R U P D 1
C107 C 0.4941(4) 0.7618(3) 0.8668(3) 0.0165(10) Uiso 0.32 1 d . . P D 2
H10N H 0.4736 0.7330 0.9048 0.020 Uiso 0.32 1 calc R U P D 2
H10O H 0.5512 0.7971 0.8777 0.020 Uiso 0.32 1 calc R U P D 2
S1 S 0.16398(3) 0.25414(3) 0.96587(2) 0.01668(9) Uani 0.93 1 d . . P E 1
S1B S 0.1717(6) 0.2919(6) 0.9444(4) 0.0364(17) Uiso 0.07 1 d . . P E 2
F1 F 0.08599(8) 0.15732(7) 0.87769(6) 0.0374(3) Uani 1 1 d . . . . .
F2B F 0.1419(18) 0.1542(16) 0.9850(13) 0.057(7) Uiso 0.07 1 d . . P E 2
F2 F 0.16357(9) 0.26338(8) 0.84331(6) 0.0341(3) Uani 0.93 1 d . . P E 1
F3 F 0.23251(8) 0.17067(7) 0.88001(6) 0.0330(3) Uani 1 1 d . . . . .
O5 O 0.16560(11) 0.18794(10) 1.00613(7) 0.0293(3) Uani 0.93 1 d . . P E 1
O5B O 0.1839(17) 0.3236(15) 0.8825(12) 0.045(6) Uiso 0.07 1 d . . P E 2
O6 O 0.24763(10) 0.30759(9) 0.96664(7) 0.0348(3) Uani 1 1 d . . . . .
O7 O 0.08220(10) 0.29031(9) 0.96726(7) 0.0311(3) Uani 1 1 d . . . . .
C52 C 0.16149(13) 0.20900(12) 0.88781(9) 0.0207(4) Uani 0.93 1 d . . P E 1
C52B C 0.144(3) 0.193(2) 0.9264(19) 0.045(8) Uiso 0.07 1 d . . P E 2
S2B S 0.8111(3) 0.7496(3) 0.5273(2) 0.0336(12) Uiso 0.15 1 d . . P F 2
S2 S 0.81564(4) 0.77832(5) 0.51615(3) 0.02357(12) Uani 0.85 1 d . . P F 1
F4 F 0.69441(9) 0.83880(8) 0.58100(6) 0.0409(3) Uani 1 1 d . . . . .
F5 F 0.72406(11) 0.72922(9) 0.61485(7) 0.0381(3) Uani 0.85 1 d . . P F 1
F5B F 0.7824(8) 0.8971(7) 0.5219(5) 0.063(3) Uiso 0.15 1 d . . P F 2
F6B F 0.8360(7) 0.8644(6) 0.6097(5) 0.043(3) Uiso 0.15 1 d . . P F 2
F6 F 0.81869(10) 0.83532(11) 0.63183(8) 0.0362(4) Uani 0.85 1 d . . P F 1
O12 O 0.74071(10) 0.74342(11) 0.47614(7) 0.0439(4) Uani 1 1 d . . . . .
O13 O 0.87694(12) 0.72413(12) 0.53309(10) 0.0414(5) Uani 0.85 1 d . . P F 1
O13B O 0.8100(9) 0.7001(8) 0.5775(6) 0.057(3) Uiso 0.15 1 d . . P F 2
O14 O 0.85849(15) 0.85575(12) 0.50058(10) 0.0483(5) Uani 0.85 1 d . . P F 1
O14B O 0.8978(8) 0.7784(7) 0.5038(6) 0.046(3) Uiso 0.15 1 d . . P F 2
C104 C 0.76109(15) 0.79671(13) 0.58938(10) 0.0227(4) Uani 0.85 1 d . . P F 1
C108 C 0.7785(10) 0.8386(9) 0.5624(7) 0.030(3) Uiso 0.15 1 d . . P F 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
Cu1 O1 1.9152(11) . ?
Cu1 O4 2.0168(11) . ?
Cu1 N6 2.0387(14) . ?
Cu1 N5 2.1185(14) . ?
Cu1 N7 2.3484(15) . ?
Cu1 O3 2.3872(12) . ?
Cu1 Fe1 3.4129(4) . ?
Fe1 O1 1.8979(11) . ?
Fe1 N4 2.0045(13) . ?
Fe1 N3 2.0062(14) . ?
Fe1 N2 2.0240(13) . ?
Fe1 N1 2.1962(13) . ?
P1 O2 1.5012(12) . ?
P1 N2 1.6358(14) . ?
P1 C13 1.8081(17) . ?
P1 C7 1.8162(17) . ?
P2 O3 1.4945(12) . ?
P2 N3 1.6271(14) . ?
P2 C19 1.8151(17) . ?
P2 C25 1.8204(17) . ?
P3 O4 1.5020(12) . ?
P3 N4 1.6217(14) . ?
P3 C31 1.7996(16) . ?
P3 C37 1.8123(17) . ?
N1 C2 1.472(2) . ?
N1 C4 1.474(2) . ?
N1 C6 1.475(2) . ?
N2 C1 1.477(2) . ?
N3 C3 1.473(2) . ?
N4 C5 1.477(2) . ?
N5 C43 1.478(2) . ?
N5 C44 1.482(2) . ?
N5 C51 1.493(2) . ?
N6 C46 1.487(2) . ?
N6 C45 1.494(2) . ?
N6 C47 1.497(2) . ?
N7 C49 1.466(2) . ?
N7 C48 1.471(2) . ?
N7 C50 1.478(2) . ?
C1 C2 1.512(2) . ?
C3 C4 1.520(2) . ?
C5 C6 1.516(2) . ?
C7 C8 1.392(2) . ?
C7 C12 1.394(2) . ?
C8 C9 1.390(3) . ?
C9 C10 1.380(3) . ?
C10 C11 1.382(3) . ?
C11 C12 1.393(3) . ?
C13 C18 1.392(3) . ?
C13 C14 1.400(2) . ?
C14 C15 1.390(3) . ?
C15 C16 1.375(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.399(3) . ?
C19 C20 1.388(3) . ?
C19 C24 1.405(3) . ?
C20 C21 1.403(3) . ?
C21 C22 1.386(4) . ?
C22 C23 1.370(4) . ?
C23 C24 1.380(3) . ?
C25 C26 1.395(2) . ?
C25 C30 1.400(2) . ?
C26 C27 1.397(3) . ?
C27 C28 1.375(3) . ?
C28 C29 1.385(3) . ?
C29 C30 1.385(3) . ?
C31 C32 1.395(2) . ?
C31 C36 1.396(2) . ?
C32 C33 1.392(2) . ?
C33 C34 1.383(3) . ?
C34 C35 1.386(3) . ?
C35 C36 1.389(2) . ?
C37 C42 1.392(2) . ?
C37 C38 1.399(2) . ?
C38 C39 1.387(2) . ?
C39 C40 1.392(3) . ?
C40 C41 1.386(3) . ?
C41 C42 1.391(2) . ?
C44 C45 1.515(3) . ?
C47 C48 1.522(3) . ?
C50 C51 1.514(3) . ?
Cu2 O8 1.9054(12) . ?
Cu2 O11 2.0197(11) . ?
Cu2 N13 2.0361(14) . ?
Cu2 N12 2.1435(14) . ?
Cu2 O10 2.3214(12) . ?
Cu2 N14 2.3650(15) . ?
Cu2 Fe2 3.4047(4) . ?
Fe2 O8 1.8981(12) . ?
Fe2 N10 1.9851(14) . ?
Fe2 N11 2.0060(14) . ?
Fe2 N9 2.0231(14) . ?
Fe2 N8 2.2142(14) . ?
P4 O9 1.4986(13) . ?
P4 N9 1.6311(14) . ?
P4 C65 1.8122(19) . ?
P4 C59 1.8134(17) . ?
P5 O10 1.4938(12) . ?
P5 N10 1.6331(15) . ?
P5 C77 1.8062(17) . ?
P5 C71 1.8123(18) . ?
P6 O11 1.5062(12) . ?
P6 N11 1.6168(14) . ?
P6 C83 1.8090(16) . ?
P6 C89 1.8100(16) . ?
N8 C54 1.438(3) . ?
N8 C58B 1.450(4) . ?
N8 C58 1.481(4) . ?
N8 C56 1.487(4) . ?
N8 C56B 1.491(4) . ?
N8 C54B 1.506(4) . ?
N9 C53 1.474(2) . ?
N10 C55 1.472(2) . ?
N11 C57 1.474(2) . ?
N12 C107 1.367(5) . ?
N12 C95 1.470(2) . ?
N12 C96 1.493(3) . ?
N12 C103 1.533(3) . ?
N12 C96B 1.539(6) . ?
N13 C99 1.470(3) . ?
N13 C98 1.481(2) . ?
N13 C97B 1.481(6) . ?
N13 C97 1.513(3) . ?
N13 C99B 1.557(6) . ?
N14 C105 1.401(6) . ?
N14 C106 1.421(3) . ?
N14 C101 1.459(2) . ?
N14 C100 1.529(3) . ?
N14 C102 1.616(6) . ?
C53 C54B 1.494(4) . ?
C53 C54 1.508(4) . ?
C55 C56 1.486(4) . ?
C55 C56B 1.515(4) . ?
C57 C58 1.476(4) . ?
C57 C58B 1.537(4) . ?
C59 C64 1.390(2) . ?
C59 C60 1.399(2) . ?
C60 C61 1.379(3) . ?
C61 C62 1.389(3) . ?
C62 C63 1.383(3) . ?
C63 C64 1.394(2) . ?
C65 C70 1.390(3) . ?
C65 C66 1.404(3) . ?
C66 C67 1.392(3) . ?
C67 C68 1.374(4) . ?
C68 C69 1.385(4) . ?
C69 C70 1.394(3) . ?
C71 C72 1.391(3) . ?
C71 C76 1.393(3) . ?
C72 C73 1.399(3) . ?
C73 C74 1.381(3) . ?
C74 C75 1.382(3) . ?
C75 C76 1.387(3) . ?
C77 C78 1.389(2) . ?
C77 C82 1.393(3) . ?
C78 C79 1.392(3) . ?
C79 C80 1.371(3) . ?
C80 C81 1.379(3) . ?
C81 C82 1.388(3) . ?
C83 C84 1.394(2) . ?
C83 C88 1.394(2) . ?
C84 C85 1.388(2) . ?
C85 C86 1.390(3) . ?
C86 C87 1.375(3) . ?
C87 C88 1.388(2) . ?
C89 C94 1.396(2) . ?
C89 C90 1.399(2) . ?
C90 C91 1.384(2) . ?
C91 C92 1.389(3) . ?
C92 C93 1.382(3) . ?
C93 C94 1.395(2) . ?
C96B C97B 1.491(8) . ?
C96 C97 1.513(4) . ?
C99 C100 1.520(4) . ?
C99B C105 1.521(8) . ?
C102 C107 1.522(8) . ?
C103 C106 1.513(4) . ?
S1 O6 1.4348(14) . ?
S1 O5 1.4379(15) . ?
S1 O7 1.4404(14) . ?
S1 C52 1.827(2) . ?
S1B O6 1.207(9) . ?
S1B O7 1.423(9) . ?
S1B O5B 1.45(3) . ?
S1B C52B 1.72(4) . ?
F1 C52 1.338(2) . ?
F1 C52B 1.41(4) . ?
F2B C52B 1.43(5) . ?
F2 C52 1.341(2) . ?
F3 C52 1.332(2) . ?
F3 C52B 1.74(4) . ?
S2B O13B 1.378(14) . ?
S2B O14B 1.419(13) . ?
S2B O12 1.488(5) . ?
S2B C108 1.819(15) . ?
S2 O13 1.4346(19) . ?
S2 O14 1.435(2) . ?
S2 O12 1.4427(16) . ?
S2 C104 1.824(2) . ?
F4 C104 1.316(2) . ?
F4 C108 1.321(14) . ?
F5 C104 1.338(3) . ?
F5B C108 1.333(18) . ?
F6B C108 1.337(17) . ?
F6 C104 1.334(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O4 90.32(5) . . ?
O1 Cu1 N6 177.83(6) . . ?
O4 Cu1 N6 89.58(5) . . ?
O1 Cu1 N5 95.35(5) . . ?
O4 Cu1 N5 174.23(5) . . ?
N6 Cu1 N5 84.79(6) . . ?
O1 Cu1 N7 100.49(5) . . ?
O4 Cu1 N7 97.73(5) . . ?
N6 Cu1 N7 81.67(6) . . ?
N5 Cu1 N7 80.24(5) . . ?
O1 Cu1 O3 85.70(5) . . ?
O4 Cu1 O3 92.95(4) . . ?
N6 Cu1 O3 92.14(5) . . ?
N5 Cu1 O3 88.52(5) . . ?
N7 Cu1 O3 167.59(4) . . ?
O1 Cu1 Fe1 26.36(3) . . ?
O4 Cu1 Fe1 71.18(3) . . ?
N6 Cu1 Fe1 152.06(4) . . ?
N5 Cu1 Fe1 114.53(4) . . ?
N7 Cu1 Fe1 119.96(4) . . ?
O3 Cu1 Fe1 69.58(3) . . ?
O1 Fe1 N4 101.14(5) . . ?
O1 Fe1 N3 104.85(5) . . ?
N4 Fe1 N3 110.55(6) . . ?
O1 Fe1 N2 95.73(5) . . ?
N4 Fe1 N2 117.76(6) . . ?
N3 Fe1 N2 121.94(6) . . ?
O1 Fe1 N1 173.98(5) . . ?
N4 Fe1 N1 79.60(5) . . ?
N3 Fe1 N1 80.30(5) . . ?
N2 Fe1 N1 78.74(5) . . ?
O1 Fe1 Cu1 26.62(3) . . ?
N4 Fe1 Cu1 85.53(4) . . ?
N3 Fe1 Cu1 90.63(4) . . ?
N2 Fe1 Cu1 122.24(4) . . ?
N1 Fe1 Cu1 158.51(4) . . ?
O2 P1 N2 113.27(7) . . ?
O2 P1 C13 111.22(7) . . ?
N2 P1 C13 109.28(8) . . ?
O2 P1 C7 110.77(7) . . ?
N2 P1 C7 105.20(7) . . ?
C13 P1 C7 106.74(8) . . ?
O3 P2 N3 113.61(7) . . ?
O3 P2 C19 109.69(7) . . ?
N3 P2 C19 109.30(8) . . ?
O3 P2 C25 110.59(7) . . ?
N3 P2 C25 107.16(7) . . ?
C19 P2 C25 106.21(8) . . ?
O4 P3 N4 114.19(7) . . ?
O4 P3 C31 109.39(7) . . ?
N4 P3 C31 108.88(7) . . ?
O4 P3 C37 108.39(7) . . ?
N4 P3 C37 108.99(7) . . ?
C31 P3 C37 106.73(7) . . ?
Fe1 O1 Cu1 127.03(6) . . ?
P2 O3 Cu1 138.61(7) . . ?
P3 O4 Cu1 143.07(7) . . ?
C2 N1 C4 110.55(13) . . ?
C2 N1 C6 112.12(13) . . ?
C4 N1 C6 113.95(13) . . ?
C2 N1 Fe1 107.12(9) . . ?
C4 N1 Fe1 107.11(10) . . ?
C6 N1 Fe1 105.50(9) . . ?
C1 N2 P1 113.39(10) . . ?
C1 N2 Fe1 117.75(10) . . ?
P1 N2 Fe1 128.01(8) . . ?
C3 N3 P2 118.91(11) . . ?
C3 N3 Fe1 115.69(10) . . ?
P2 N3 Fe1 125.16(8) . . ?
C5 N4 P3 117.47(11) . . ?
C5 N4 Fe1 117.44(10) . . ?
P3 N4 Fe1 123.49(7) . . ?
C43 N5 C44 109.24(14) . . ?
C43 N5 C51 109.79(13) . . ?
C44 N5 C51 112.52(14) . . ?
C43 N5 Cu1 112.03(10) . . ?
C44 N5 Cu1 100.55(10) . . ?
C51 N5 Cu1 112.43(10) . . ?
C46 N6 C45 109.95(13) . . ?
C46 N6 C47 109.37(14) . . ?
C45 N6 C47 110.99(14) . . ?
C46 N6 Cu1 111.30(10) . . ?
C45 N6 Cu1 109.39(10) . . ?
C47 N6 Cu1 105.79(10) . . ?
C49 N7 C48 111.58(14) . . ?
C49 N7 C50 110.59(14) . . ?
C48 N7 C50 113.74(14) . . ?
C49 N7 Cu1 114.40(11) . . ?
C48 N7 Cu1 105.25(10) . . ?
C50 N7 Cu1 100.82(10) . . ?
N2 C1 C2 108.82(13) . . ?
N1 C2 C1 109.52(13) . . ?
N3 C3 C4 108.44(13) . . ?
N1 C4 C3 108.73(13) . . ?
N4 C5 C6 108.88(13) . . ?
N1 C6 C5 109.70(13) . . ?
C8 C7 C12 118.43(16) . . ?
C8 C7 P1 115.71(13) . . ?
C12 C7 P1 125.33(13) . . ?
C9 C8 C7 120.77(17) . . ?
C10 C9 C8 120.25(18) . . ?
C9 C10 C11 119.77(18) . . ?
C10 C11 C12 120.15(19) . . ?
C11 C12 C7 120.62(18) . . ?
C18 C13 C14 119.04(16) . . ?
C18 C13 P1 119.83(14) . . ?
C14 C13 P1 121.02(14) . . ?
C15 C14 C13 120.72(19) . . ?
C16 C15 C14 119.7(2) . . ?
C15 C16 C17 120.57(18) . . ?
C16 C17 C18 120.1(2) . . ?
C13 C18 C17 119.82(19) . . ?
C20 C19 C24 118.86(17) . . ?
C20 C19 P2 120.89(14) . . ?
C24 C19 P2 120.16(15) . . ?
C19 C20 C21 119.9(2) . . ?
C22 C21 C20 119.7(2) . . ?
C23 C22 C21 120.7(2) . . ?
C22 C23 C24 119.9(2) . . ?
C23 C24 C19 120.8(2) . . ?
C26 C25 C30 118.48(16) . . ?
C26 C25 P2 125.29(13) . . ?
C30 C25 P2 116.22(12) . . ?
C25 C26 C27 119.78(17) . . ?
C28 C27 C26 121.00(17) . . ?
C27 C28 C29 119.74(17) . . ?
C30 C29 C28 119.85(18) . . ?
C29 C30 C25 121.14(17) . . ?
C32 C31 C36 118.91(15) . . ?
C32 C31 P3 119.38(13) . . ?
C36 C31 P3 121.38(12) . . ?
C33 C32 C31 120.26(16) . . ?
C34 C33 C32 120.08(16) . . ?
C33 C34 C35 120.35(16) . . ?
C34 C35 C36 119.59(16) . . ?
C35 C36 C31 120.79(15) . . ?
C42 C37 C38 119.23(15) . . ?
C42 C37 P3 119.64(12) . . ?
C38 C37 P3 120.50(12) . . ?
C39 C38 C37 120.58(16) . . ?
C38 C39 C40 119.62(16) . . ?
C41 C40 C39 120.23(16) . . ?
C40 C41 C42 120.12(16) . . ?
C41 C42 C37 120.16(16) . . ?
N5 C44 C45 110.49(14) . . ?
N6 C45 C44 110.95(14) . . ?
N6 C47 C48 112.85(15) . . ?
N7 C48 C47 110.54(14) . . ?
N7 C50 C51 111.77(14) . . ?
N5 C51 C50 112.69(14) . . ?
O8 Cu2 O11 90.29(5) . . ?
O8 Cu2 N13 176.92(6) . . ?
O11 Cu2 N13 89.35(5) . . ?
O8 Cu2 N12 96.23(5) . . ?
O11 Cu2 N12 172.85(5) . . ?
N13 Cu2 N12 84.30(6) . . ?
O8 Cu2 O10 85.50(5) . . ?
O11 Cu2 O10 95.53(4) . . ?
N13 Cu2 O10 91.49(5) . . ?
N12 Cu2 O10 87.94(5) . . ?
O8 Cu2 N14 100.74(5) . . ?
O11 Cu2 N14 96.69(5) . . ?
N13 Cu2 N14 82.34(6) . . ?
N12 Cu2 N14 79.24(5) . . ?
O10 Cu2 N14 166.23(5) . . ?
O8 Cu2 Fe2 26.42(4) . . ?
O11 Cu2 Fe2 73.02(3) . . ?
N13 Cu2 Fe2 151.00(4) . . ?
N12 Cu2 Fe2 114.11(4) . . ?
O10 Cu2 Fe2 68.22(3) . . ?
N14 Cu2 Fe2 121.69(4) . . ?
O8 Fe2 N10 105.13(6) . . ?
O8 Fe2 N11 100.32(5) . . ?
N10 Fe2 N11 110.95(6) . . ?
O8 Fe2 N9 95.46(5) . . ?
N10 Fe2 N9 119.79(6) . . ?
N11 Fe2 N9 120.05(6) . . ?
O8 Fe2 N8 173.40(5) . . ?
N10 Fe2 N8 80.80(5) . . ?
N11 Fe2 N8 79.90(5) . . ?
N9 Fe2 N8 78.87(5) . . ?
O8 Fe2 Cu2 26.53(4) . . ?
N10 Fe2 Cu2 91.63(4) . . ?
N11 Fe2 Cu2 84.24(4) . . ?
N9 Fe2 Cu2 121.90(4) . . ?
N8 Fe2 Cu2 158.56(4) . . ?
O9 P4 N9 114.26(7) . . ?
O9 P4 C65 108.63(8) . . ?
N9 P4 C65 109.32(8) . . ?
O9 P4 C59 109.77(8) . . ?
N9 P4 C59 105.86(8) . . ?
C65 P4 C59 108.87(8) . . ?
O10 P5 N10 113.39(7) . . ?
O10 P5 C77 109.50(8) . . ?
N10 P5 C77 106.40(8) . . ?
O10 P5 C71 111.58(8) . . ?
N10 P5 C71 108.64(8) . . ?
C77 P5 C71 107.01(8) . . ?
O11 P6 N11 113.67(7) . . ?
O11 P6 C83 108.55(7) . . ?
N11 P6 C83 110.74(7) . . ?
O11 P6 C89 108.48(7) . . ?
N11 P6 C89 109.26(7) . . ?
C83 P6 C89 105.83(7) . . ?
Fe2 O8 Cu2 127.05(7) . . ?
P5 O10 Cu2 142.53(7) . . ?
P6 O11 Cu2 138.96(7) . . ?
C54 N8 C58 113.0(2) . . ?
C54 N8 C56 112.7(2) . . ?
C58 N8 C56 112.4(2) . . ?
C58B N8 C56B 113.6(2) . . ?
C58B N8 C54B 111.8(2) . . ?
C56B N8 C54B 108.5(2) . . ?
C54 N8 Fe2 108.27(15) . . ?
C58B N8 Fe2 108.42(18) . . ?
C58 N8 Fe2 105.02(15) . . ?
C56 N8 Fe2 104.82(16) . . ?
C56B N8 Fe2 105.50(16) . . ?
C54B N8 Fe2 108.73(16) . . ?
C53 N9 P4 116.24(11) . . ?
C53 N9 Fe2 117.69(10) . . ?
P4 N9 Fe2 125.83(8) . . ?
C55 N10 P5 116.97(11) . . ?
C55 N10 Fe2 116.04(11) . . ?
P5 N10 Fe2 123.45(8) . . ?
C57 N11 P6 119.10(11) . . ?
C57 N11 Fe2 117.10(11) . . ?
P6 N11 Fe2 123.73(8) . . ?
C107 N12 C95 114.8(3) . . ?
C95 N12 C96 115.69(17) . . ?
C95 N12 C103 106.40(16) . . ?
C96 N12 C103 109.32(18) . . ?
C107 N12 C96B 114.1(4) . . ?
C95 N12 C96B 96.7(2) . . ?
C107 N12 Cu2 117.6(2) . . ?
C95 N12 Cu2 112.27(11) . . ?
C96 N12 Cu2 107.50(13) . . ?
C103 N12 Cu2 105.13(13) . . ?
C96B N12 Cu2 98.2(2) . . ?
C99 N13 C98 111.81(16) . . ?
C98 N13 C97B 118.1(3) . . ?
C99 N13 C97 111.99(19) . . ?
C98 N13 C97 104.16(16) . . ?
C98 N13 C99B 103.3(3) . . ?
C97B N13 C99B 110.6(4) . . ?
C99 N13 Cu2 113.15(14) . . ?
C98 N13 Cu2 112.24(10) . . ?
C97B N13 Cu2 108.9(2) . . ?
C97 N13 Cu2 102.79(13) . . ?
C99B N13 Cu2 102.6(2) . . ?
C105 N14 C101 123.7(3) . . ?
C106 N14 C101 114.45(16) . . ?
C106 N14 C100 113.30(18) . . ?
C101 N14 C100 106.65(16) . . ?
C105 N14 C102 109.0(3) . . ?
C101 N14 C102 99.6(2) . . ?
C105 N14 Cu2 106.8(2) . . ?
C106 N14 Cu2 109.23(13) . . ?
C101 N14 Cu2 116.18(11) . . ?
C100 N14 Cu2 95.55(12) . . ?
C102 N14 Cu2 97.8(2) . . ?
N9 C53 C54B 110.99(19) . . ?
N9 C53 C54 110.02(17) . . ?
C53 C54B N8 108.9(3) . . ?
N8 C54 C53 111.9(2) . . ?
N10 C55 C56 108.90(19) . . ?
N10 C55 C56B 112.19(19) . . ?
N8 C56B C55 108.5(2) . . ?
C55 C56 N8 110.3(2) . . ?
N11 C57 C58 110.52(19) . . ?
N11 C57 C58B 109.1(2) . . ?
N8 C58B C57 110.4(3) . . ?
C57 C58 N8 112.1(2) . . ?
C64 C59 C60 118.51(16) . . ?
C64 C59 P4 125.03(13) . . ?
C60 C59 P4 116.46(12) . . ?
C61 C60 C59 121.31(16) . . ?
C60 C61 C62 119.65(17) . . ?
C63 C62 C61 119.95(17) . . ?
C62 C63 C64 120.29(16) . . ?
C59 C64 C63 120.28(16) . . ?
C70 C65 C66 118.73(18) . . ?
C70 C65 P4 120.50(14) . . ?
C66 C65 P4 120.37(16) . . ?
C67 C66 C65 120.1(2) . . ?
C68 C67 C66 120.2(2) . . ?
C67 C68 C69 120.7(2) . . ?
C68 C69 C70 119.4(2) . . ?
C65 C70 C69 120.9(2) . . ?
C72 C71 C76 118.96(17) . . ?
C72 C71 P5 120.70(14) . . ?
C76 C71 P5 120.32(14) . . ?
C71 C72 C73 120.39(19) . . ?
C74 C73 C72 119.6(2) . . ?
C73 C74 C75 120.65(19) . . ?
C74 C75 C76 119.7(2) . . ?
C75 C76 C71 120.7(2) . . ?
C78 C77 C82 118.93(17) . . ?
C78 C77 P5 126.28(14) . . ?
C82 C77 P5 114.45(13) . . ?
C77 C78 C79 119.65(18) . . ?
C80 C79 C78 120.88(18) . . ?
C79 C80 C81 120.05(18) . . ?
C80 C81 C82 119.63(19) . . ?
C81 C82 C77 120.85(18) . . ?
C84 C83 C88 118.90(15) . . ?
C84 C83 P6 119.24(12) . . ?
C88 C83 P6 121.83(13) . . ?
C85 C84 C83 120.43(16) . . ?
C84 C85 C86 119.70(17) . . ?
C87 C86 C85 120.48(16) . . ?
C86 C87 C88 119.84(16) . . ?
C87 C88 C83 120.64(16) . . ?
C94 C89 C90 119.00(15) . . ?
C94 C89 P6 120.14(12) . . ?
C90 C89 P6 120.29(12) . . ?
C91 C90 C89 120.78(16) . . ?
C90 C91 C92 119.57(16) . . ?
C93 C92 C91 120.49(16) . . ?
C92 C93 C94 120.03(16) . . ?
C93 C94 C89 120.06(16) . . ?
C97B C96B N12 107.2(4) . . ?
N12 C96 C97 110.3(2) . . ?
N13 C97B C96B 112.4(4) . . ?
C96 C97 N13 109.9(2) . . ?
N13 C99 C100 112.5(2) . . ?
C105 C99B N13 114.4(4) . . ?
C99 C100 N14 111.3(2) . . ?
C107 C102 N14 111.2(4) . . ?
C106 C103 N12 113.7(2) . . ?
N14 C105 C99B 108.7(4) . . ?
N14 C106 C103 109.8(2) . . ?
N12 C107 C102 111.8(4) . . ?
O6 S1 O5 113.85(10) . . ?
O6 S1 O7 115.62(9) . . ?
O5 S1 O7 115.40(9) . . ?
O6 S1 C52 102.54(9) . . ?
O5 S1 C52 102.85(10) . . ?
O7 S1 C52 104.15(8) . . ?
O6 S1B O7 135.2(7) . . ?
O6 S1B O5B 101.2(12) . . ?
O7 S1B O5B 114.3(12) . . ?
O6 S1B C52B 112.2(14) . . ?
O7 S1B C52B 88.0(14) . . ?
O5B S1B C52B 100.5(18) . . ?
F3 C52 F1 107.67(16) . . ?
F3 C52 F2 107.65(16) . . ?
F1 C52 F2 107.38(15) . . ?
F3 C52 S1 111.22(13) . . ?
F1 C52 S1 111.39(14) . . ?
F2 C52 S1 111.34(14) . . ?
F1 C52B F2B 118(3) . . ?
F1 C52B S1B 128(3) . . ?
F2B C52B S1B 105(3) . . ?
F1 C52B F3 85(2) . . ?
F2B C52B F3 113(3) . . ?
S1B C52B F3 105(2) . . ?
O13B S2B O14B 116.4(8) . . ?
O13B S2B O12 125.2(7) . . ?
O14B S2B O12 110.2(6) . . ?
O13B S2B C108 102.4(8) . . ?
O14B S2B C108 101.5(7) . . ?
O12 S2B C108 94.8(5) . . ?
O13 S2 O14 115.04(13) . . ?
O13 S2 O12 113.35(12) . . ?
O14 S2 O12 116.81(13) . . ?
O13 S2 C104 103.57(12) . . ?
O14 S2 C104 102.26(12) . . ?
O12 S2 C104 103.29(10) . . ?
F4 C104 F6 106.97(18) . . ?
F4 C104 F5 106.25(18) . . ?
F6 C104 F5 107.49(19) . . ?
F4 C104 S2 111.78(15) . . ?
F6 C104 S2 112.78(16) . . ?
F5 C104 S2 111.21(16) . . ?
F4 C108 F5B 98.7(11) . . ?
F4 C108 F6B 108.7(11) . . ?
F5B C108 F6B 106.4(12) . . ?
F4 C108 S2B 119.8(10) . . ?
F5B C108 S2B 111.9(10) . . ?
F6B C108 S2B 110.1(10) . . ?

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
O1 H1 O2 0.82(2) 1.86(2) 2.6580(16) 162(2) .
O8 H8 O9 0.70(2) 1.95(2) 2.6232(17) 163(3) .

_refine_diff_density_max         0.594
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.072


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane, methylene chloride'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_asb601
_database_code_depnum_ccdc_archive 'CCDC 2072601'
loop_
_audit_author_name
_audit_author_address
'Joseph W. Ziller'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2021-03-23 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H64 F3 Fe N7 O7 P3 S Zn'
_chemical_formula_weight         1202.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   14.8745(7)
_cell_length_b                   17.1815(8)
_cell_length_c                   21.4499(10)
_cell_angle_alpha                89.3968(8)
_cell_angle_beta                 89.9334(8)
_cell_angle_gamma                81.8418(8)
_cell_volume                     5426.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    88(2)
_cell_measurement_reflns_used    9730
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.53

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             2500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.152
_exptl_absorpt_coefficient_mu    0.904
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6835
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
86567 Corrected reflections written to file sad.hkl 
Estimated minimum and maximum transmission:  0.6835  0.7461 
The ratio(0.9161) 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      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            86567
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.949
_diffrn_reflns_theta_max         30.555
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             32345
_reflns_number_gt                24496
_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 0.247 x 0.208 x 0.152 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 (30 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.  There were 
no systematic absences nor any diffraction symmetry other than the 
Friedel condition.  The centrosymmetric triclinic space group P-1 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.  The hydroxide 
hydrogen atoms (H1 and H8) 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 the formula-unit 
present (Z = 4).  Disordered atoms were included as isotropic atoms 
using multiple components with partial site-occupancy factors.

Least-squares analysis yielded wR2 = 0.1138 and Goof = 1.016 for 1341 
variables refined against 32345 data (0.70 Å), R1 = 0.0504 for those 
24496 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)+(0.0341P)²+9.8938P] 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         32345
_refine_ls_number_parameters     1341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT201_asb601              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 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
Zn1 Zn 0.44622(2) 0.84087(2) 0.24994(2) 0.01111(6) Uani 1 1 d . . . . .
Fe1 Fe 0.24089(2) 0.80422(2) 0.19514(2) 0.00913(6) Uani 1 1 d . . . . .
P1 P 0.22624(4) 0.62943(4) 0.25484(3) 0.01236(12) Uani 1 1 d . . . . .
P2 P 0.24855(4) 0.97044(4) 0.26220(3) 0.01215(11) Uani 1 1 d . . . . .
P3 P 0.39655(4) 0.82726(4) 0.09565(3) 0.01085(11) Uani 1 1 d . . . . .
O1 O 0.34460(11) 0.77710(10) 0.24661(8) 0.0134(3) Uani 1 1 d . . . . .
H1 H 0.349(2) 0.733(2) 0.2558(17) 0.036(10) Uiso 1 1 d . . . . .
O2 O 0.32591(11) 0.62619(10) 0.26720(8) 0.0161(3) Uani 1 1 d . . . . .
O3 O 0.34875(11) 0.94190(10) 0.26416(8) 0.0144(3) Uani 1 1 d . . . . .
O4 O 0.44608(11) 0.84893(10) 0.15242(7) 0.0131(3) Uani 1 1 d . . . . .
N1 N 0.11603(13) 0.82586(11) 0.13912(9) 0.0123(4) Uani 1 1 d . . . . .
N2 N 0.18141(13) 0.70894(12) 0.21720(9) 0.0131(4) Uani 1 1 d . . . . .
N3 N 0.19111(14) 0.91299(12) 0.22422(10) 0.0139(4) Uani 1 1 d . . . . .
N4 N 0.29324(13) 0.81133(12) 0.10943(9) 0.0141(4) Uani 1 1 d . . . . .
N5 N 0.47493(15) 0.83154(12) 0.35200(9) 0.0167(4) Uani 1 1 d . . . . .
N6 N 0.55352(15) 0.91223(14) 0.25339(10) 0.0207(5) Uani 1 1 d . . . . .
N7 N 0.56492(16) 0.74407(15) 0.25213(12) 0.0279(6) Uani 1 1 d . . . . .
C1 C 0.09071(16) 0.70369(14) 0.19102(12) 0.0151(5) Uani 1 1 d . . . . .
H1A H 0.0522 0.6824 0.2228 0.018 Uiso 1 1 calc R U . . .
H1B H 0.0963 0.6681 0.1548 0.018 Uiso 1 1 calc R U . . .
C2 C 0.04805(16) 0.78525(14) 0.17099(11) 0.0150(5) Uani 1 1 d . . . . .
H2A H -0.0035 0.7815 0.1425 0.018 Uiso 1 1 calc R U . . .
H2B H 0.0244 0.8156 0.2080 0.018 Uiso 1 1 calc R U . . .
C3 C 0.09967(17) 0.94484(15) 0.20126(13) 0.0183(5) Uani 1 1 d . . . . .
H3A H 0.0931 1.0029 0.1989 0.022 Uiso 1 1 calc R U . . .
H3B H 0.0530 0.9299 0.2302 0.022 Uiso 1 1 calc R U . . .
C4 C 0.08696(17) 0.91177(14) 0.13706(12) 0.0174(5) Uani 1 1 d . . . . .
H4A H 0.0223 0.9232 0.1246 0.021 Uiso 1 1 calc R U . . .
H4B H 0.1237 0.9365 0.1061 0.021 Uiso 1 1 calc R U . . .
C5 C 0.22974(17) 0.81647(17) 0.05615(11) 0.0188(5) Uani 1 1 d . . . . .
H5A H 0.2563 0.7818 0.0223 0.023 Uiso 1 1 calc R U . . .
H5B H 0.2188 0.8711 0.0399 0.023 Uiso 1 1 calc R U . . .
C6 C 0.14058(17) 0.79131(16) 0.07766(11) 0.0173(5) Uani 1 1 d . . . . .
H6A H 0.0921 0.8093 0.0471 0.021 Uiso 1 1 calc R U . . .
H6B H 0.1470 0.7332 0.0807 0.021 Uiso 1 1 calc R U . . .
C7 C 0.20521(17) 0.54793(14) 0.20618(11) 0.0147(5) Uani 1 1 d . . . . .
C8 C 0.25874(18) 0.53539(16) 0.15310(12) 0.0202(5) Uani 1 1 d . . . . .
H8A H 0.3072 0.5651 0.1465 0.024 Uiso 1 1 calc R U . . .
C9 C 0.2421(2) 0.47980(17) 0.10949(13) 0.0267(6) Uani 1 1 d . . . . .
H9 H 0.2797 0.4714 0.0737 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1716(2) 0.43698(17) 0.11798(14) 0.0305(7) Uani 1 1 d . . . . .
H10 H 0.1601 0.3993 0.0880 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1175(2) 0.44901(18) 0.17051(15) 0.0311(7) Uani 1 1 d . . . . .
H11 H 0.0687 0.4195 0.1766 0.037 Uiso 1 1 calc R U . . .
C12 C 0.13417(19) 0.50424(16) 0.21453(13) 0.0233(6) Uani 1 1 d . . . . .
H12 H 0.0968 0.5121 0.2505 0.028 Uiso 1 1 calc R U . . .
C13 C 0.16370(17) 0.62131(15) 0.32647(11) 0.0168(5) Uani 1 1 d . . . . .
C14 C 0.17051(19) 0.55025(17) 0.35966(13) 0.0237(6) Uani 1 1 d . . . . .
H14 H 0.2064 0.5048 0.3434 0.028 Uiso 1 1 calc R U . . .
C15 C 0.1255(2) 0.5451(2) 0.41598(14) 0.0312(7) Uani 1 1 d . . . . .
H15 H 0.1305 0.4963 0.4379 0.037 Uiso 1 1 calc R U . . .
C16 C 0.0741(2) 0.6103(2) 0.43998(14) 0.0335(7) Uani 1 1 d . . . . .
H16 H 0.0430 0.6065 0.4784 0.040 Uiso 1 1 calc R U . . .
C17 C 0.0670(2) 0.6820(2) 0.40844(14) 0.0308(7) Uani 1 1 d . . . . .
H17 H 0.0318 0.7272 0.4255 0.037 Uiso 1 1 calc R U . . .
C18 C 0.11190(18) 0.68725(17) 0.35158(12) 0.0220(5) Uani 1 1 d . . . . .
H18 H 0.1070 0.7362 0.3300 0.026 Uiso 1 1 calc R U . . .
C19 C 0.20613(18) 0.98228(15) 0.34129(12) 0.0196(5) Uani 1 1 d . . . . .
C20 C 0.1379(2) 0.94133(18) 0.36206(13) 0.0268(6) Uani 1 1 d . . . . .
H20 H 0.1107 0.9090 0.3342 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1089(3) 0.9477(2) 0.42464(17) 0.0440(9) Uani 1 1 d . . . . .
H21 H 0.0626 0.9193 0.4393 0.053 Uiso 1 1 calc R U . . .
C22 C 0.1490(3) 0.9961(2) 0.46451(16) 0.0490(10) Uani 1 1 d . . . . .
H22 H 0.1293 1.0008 0.5066 0.059 Uiso 1 1 calc R U . . .
C23 C 0.2162(3) 1.0370(2) 0.44442(14) 0.0418(9) Uani 1 1 d . . . . .
H23 H 0.2426 1.0700 0.4722 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2451(2) 1.02990(18) 0.38332(13) 0.0298(7) Uani 1 1 d . . . . .
H24 H 0.2923 1.0578 0.3695 0.036 Uiso 1 1 calc R U . . .
C25 C 0.22781(16) 1.06715(14) 0.22500(12) 0.0153(5) Uani 1 1 d . . . . .
C26 C 0.20379(18) 1.13795(15) 0.25584(13) 0.0205(5) Uani 1 1 d . . . . .
H26 H 0.1961 1.1381 0.2998 0.025 Uiso 1 1 calc R U . . .
C27 C 0.19099(19) 1.20887(16) 0.22231(15) 0.0274(6) Uani 1 1 d . . . . .
H27 H 0.1748 1.2570 0.2437 0.033 Uiso 1 1 calc R U . . .
C28 C 0.2017(2) 1.20958(17) 0.15844(16) 0.0305(7) Uani 1 1 d . . . . .
H28 H 0.1923 1.2580 0.1359 0.037 Uiso 1 1 calc R U . . .
C29 C 0.2260(2) 1.13958(17) 0.12709(14) 0.0286(6) Uani 1 1 d . . . . .
H29 H 0.2337 1.1398 0.0831 0.034 Uiso 1 1 calc R U . . .
C30 C 0.23898(18) 1.06907(16) 0.16055(13) 0.0214(5) Uani 1 1 d . . . . .
H30 H 0.2558 1.0212 0.1390 0.026 Uiso 1 1 calc R U . . .
C31 C 0.39462(16) 0.90381(14) 0.03717(11) 0.0136(4) Uani 1 1 d . . . . .
C32 C 0.39686(17) 0.98088(14) 0.05634(12) 0.0164(5) Uani 1 1 d . . . . .
H32 H 0.4063 0.9914 0.0990 0.020 Uiso 1 1 calc R U . . .
C33 C 0.38527(18) 1.04223(15) 0.01312(13) 0.0204(5) Uani 1 1 d . . . . .
H33 H 0.3861 1.0947 0.0264 0.025 Uiso 1 1 calc R U . . .
C34 C 0.37254(18) 1.02711(16) -0.04937(13) 0.0217(5) Uani 1 1 d . . . . .
H34 H 0.3641 1.0693 -0.0788 0.026 Uiso 1 1 calc R U . . .
C35 C 0.37205(17) 0.95048(15) -0.06902(12) 0.0181(5) Uani 1 1 d . . . . .
H35 H 0.3646 0.9400 -0.1120 0.022 Uiso 1 1 calc R U . . .
C36 C 0.38249(17) 0.88921(15) -0.02596(11) 0.0156(5) Uani 1 1 d . . . . .
H36 H 0.3814 0.8369 -0.0395 0.019 Uiso 1 1 calc R U . . .
C37 C 0.45917(16) 0.73958(14) 0.06195(11) 0.0132(4) Uani 1 1 d . . . . .
C38 C 0.54802(16) 0.74008(14) 0.03995(11) 0.0141(4) Uani 1 1 d . . . . .
H38 H 0.5719 0.7884 0.0365 0.017 Uiso 1 1 calc R U . . .
C39 C 0.60107(17) 0.67053(15) 0.02322(11) 0.0176(5) Uani 1 1 d . . . . .
H39 H 0.6611 0.6711 0.0082 0.021 Uiso 1 1 calc R U . . .
C40 C 0.56604(19) 0.59987(15) 0.02854(12) 0.0203(5) Uani 1 1 d . . . . .
H40 H 0.6029 0.5520 0.0182 0.024 Uiso 1 1 calc R U . . .
C41 C 0.47756(18) 0.59885(15) 0.04883(12) 0.0187(5) Uani 1 1 d . . . . .
H41 H 0.4535 0.5506 0.0513 0.022 Uiso 1 1 calc R U . . .
C42 C 0.42418(17) 0.66867(14) 0.06546(11) 0.0154(5) Uani 1 1 d . . . . .
H42 H 0.3636 0.6680 0.0793 0.018 Uiso 1 1 calc R U . . .
C43 C 0.3900(2) 0.83495(19) 0.38756(12) 0.0277(6) Uani 1 1 d . . . . .
H43A H 0.3505 0.8842 0.3777 0.042 Uiso 1 1 calc R U . . .
H43B H 0.4037 0.8326 0.4323 0.042 Uiso 1 1 calc R U . . .
H43C H 0.3591 0.7903 0.3764 0.042 Uiso 1 1 calc R U . . .
C44B C 0.5421(4) 0.8879(3) 0.3654(3) 0.0158(11) Uiso 0.45 1 d . . P A 2
H44C H 0.5280 0.9120 0.4067 0.019 Uiso 0.45 1 calc R U P A 2
H44D H 0.6040 0.8579 0.3677 0.019 Uiso 0.45 1 calc R U P A 2
C44 C 0.5031(4) 0.9092(3) 0.3643(2) 0.0172(9) Uiso 0.55 1 d . . P A 1
H44A H 0.5242 0.9112 0.4080 0.021 Uiso 0.55 1 calc R U P A 1
H44B H 0.4510 0.9513 0.3581 0.021 Uiso 0.55 1 calc R U P A 1
C45B C 0.5411(4) 0.9520(3) 0.3175(2) 0.0134(10) Uiso 0.45 1 d . . P A 2
H45C H 0.5910 0.9831 0.3254 0.016 Uiso 0.45 1 calc R U P A 2
H45D H 0.4827 0.9877 0.3190 0.016 Uiso 0.45 1 calc R U P A 2
C45 C 0.5802(3) 0.9216(3) 0.3194(2) 0.0186(9) Uiso 0.55 1 d . . P A 1
H45A H 0.5965 0.9749 0.3250 0.022 Uiso 0.55 1 calc R U P A 1
H45B H 0.6345 0.8830 0.3292 0.022 Uiso 0.55 1 calc R U P A 1
C46 C 0.53382(19) 0.98291(16) 0.21358(13) 0.0233(6) Uani 1 1 d . . . . .
H46A H 0.5299 0.9673 0.1700 0.035 Uiso 1 1 calc R U . . .
H46B H 0.5825 1.0154 0.2180 0.035 Uiso 1 1 calc R U . . .
H46C H 0.4760 1.0132 0.2263 0.035 Uiso 1 1 calc R U . . .
C47 C 0.6321(3) 0.8533(3) 0.2226(2) 0.0182(9) Uiso 0.55 1 d . . P A 1
H47A H 0.6179 0.8483 0.1779 0.022 Uiso 0.55 1 calc R U P A 1
H47B H 0.6894 0.8762 0.2253 0.022 Uiso 0.55 1 calc R U P A 1
C47B C 0.6397(4) 0.8750(4) 0.2417(3) 0.0179(11) Uiso 0.45 1 d . . P A 2
H47C H 0.6746 0.8681 0.2811 0.022 Uiso 0.45 1 calc R U P A 2
H47D H 0.6712 0.9076 0.2130 0.022 Uiso 0.45 1 calc R U P A 2
C48 C 0.6470(3) 0.7715(3) 0.2523(2) 0.0202(9) Uiso 0.55 1 d . . P A 1
H48A H 0.6922 0.7361 0.2282 0.024 Uiso 0.55 1 calc R U P A 1
H48B H 0.6695 0.7741 0.2955 0.024 Uiso 0.55 1 calc R U P A 1
C48B C 0.6359(4) 0.7951(3) 0.2128(3) 0.0185(11) Uiso 0.45 1 d . . P A 2
H48C H 0.6976 0.7646 0.2126 0.022 Uiso 0.45 1 calc R U P A 2
H48D H 0.6153 0.8025 0.1690 0.022 Uiso 0.45 1 calc R U P A 2
C49 C 0.55608(19) 0.68018(15) 0.20898(12) 0.0198(5) Uani 1 1 d . . . . .
H49A H 0.4995 0.6590 0.2177 0.030 Uiso 1 1 calc R U . . .
H49B H 0.6078 0.6385 0.2143 0.030 Uiso 1 1 calc R U . . .
H49C H 0.5550 0.7003 0.1660 0.030 Uiso 1 1 calc R U . . .
C50B C 0.6009(4) 0.7281(4) 0.3105(3) 0.0201(11) Uiso 0.45 1 d . . P A 2
H50C H 0.6491 0.7610 0.3186 0.024 Uiso 0.45 1 calc R U P A 2
H50D H 0.6276 0.6721 0.3140 0.024 Uiso 0.45 1 calc R U P A 2
C50 C 0.5485(3) 0.7030(3) 0.3190(2) 0.0164(9) Uiso 0.55 1 d . . P A 1
H50A H 0.4928 0.6776 0.3170 0.020 Uiso 0.55 1 calc R U P A 1
H50B H 0.6004 0.6619 0.3286 0.020 Uiso 0.55 1 calc R U P A 1
C51B C 0.5247(4) 0.7464(4) 0.3565(3) 0.0181(12) Uiso 0.45 1 d . . P A 2
H51C H 0.5494 0.7370 0.3992 0.022 Uiso 0.45 1 calc R U P A 2
H51D H 0.4800 0.7097 0.3499 0.022 Uiso 0.45 1 calc R U P A 2
C51 C 0.5386(3) 0.7648(3) 0.3701(2) 0.0166(10) Uiso 0.55 1 d . . P A 1
H51A H 0.5177 0.7417 0.4091 0.020 Uiso 0.55 1 calc R U P A 1
H51B H 0.5984 0.7817 0.3784 0.020 Uiso 0.55 1 calc R U P A 1
Zn2 Zn 0.60088(2) 0.32476(2) 0.25077(2) 0.01085(6) Uani 1 1 d . . . . .
Fe2 Fe 0.80353(2) 0.23508(2) 0.30877(2) 0.01074(7) Uani 1 1 d . . . . .
P4 P 0.80865(4) 0.06019(4) 0.25146(3) 0.01449(12) Uani 1 1 d . . . . .
P5 P 0.80502(4) 0.39563(4) 0.23316(3) 0.01477(12) Uani 1 1 d . . . . .
P6 P 0.64691(4) 0.30391(4) 0.40446(3) 0.01127(11) Uani 1 1 d . . . . .
O8 O 0.69626(12) 0.23319(10) 0.26114(8) 0.0140(3) Uani 1 1 d . . . . .
H8 H 0.691(2) 0.191(2) 0.2542(15) 0.024(9) Uiso 1 1 d . . . . .
O9 O 0.70867(12) 0.08157(10) 0.24086(9) 0.0219(4) Uani 1 1 d . . . . .
O10 O 0.70450(12) 0.39365(10) 0.23219(8) 0.0158(3) Uani 1 1 d . . . . .
O11 O 0.59631(11) 0.33903(10) 0.34781(7) 0.0139(3) Uani 1 1 d . . . . .
N8 N 0.93104(14) 0.22469(12) 0.36348(10) 0.0160(4) Uani 1 1 d . . . . .
N9 N 0.85283(13) 0.12026(12) 0.29703(10) 0.0153(4) Uani 1 1 d . . . . .
N10 N 0.86216(14) 0.31888(12) 0.26657(10) 0.0166(4) Uani 1 1 d . . . . .
N11 N 0.75340(14) 0.27309(12) 0.39170(9) 0.0140(4) Uani 1 1 d . . . . .
N12 N 0.57648(15) 0.32127(13) 0.14747(10) 0.0189(4) Uani 1 1 d . . . . .
N13 N 0.49805(14) 0.42645(12) 0.24226(9) 0.0153(4) Uani 1 1 d . . . . .
N14 N 0.47641(15) 0.26249(13) 0.24759(11) 0.0207(5) Uani 1 1 d . . . . .
C53 C 0.94148(17) 0.09035(15) 0.32539(13) 0.0192(5) Uani 1 1 d . . . . .
H53A H 0.9780 0.0547 0.2960 0.023 Uiso 0.5 1 calc R U P B 1
H53B H 0.9322 0.0601 0.3638 0.023 Uiso 0.5 1 calc R U P B 1
H53C H 0.9901 0.0914 0.2939 0.023 Uiso 0.5 1 calc R U P C 2
H53D H 0.9417 0.0352 0.3392 0.023 Uiso 0.5 1 calc R U P C 2
C54 C 0.9915(3) 0.1580(3) 0.3409(2) 0.0180(10) Uiso 0.5 1 d . . P D 1
H54C H 1.0380 0.1408 0.3731 0.022 Uiso 0.5 1 calc R U P D 1
H54D H 1.0232 0.1738 0.3032 0.022 Uiso 0.5 1 calc R U P D 1
C54B C 0.9600(4) 0.1391(3) 0.3799(2) 0.0177(10) Uiso 0.5 1 d . . P D 2
H54A H 1.0256 0.1301 0.3901 0.021 Uiso 0.5 1 calc R U P D 2
H54B H 0.9258 0.1244 0.4168 0.021 Uiso 0.5 1 calc R U P D 2
C55 C 0.95598(18) 0.32557(17) 0.28671(15) 0.0257(6) Uani 1 1 d . . . . .
H55A H 1.0001 0.2921 0.2604 0.031 Uiso 0.5 1 calc R U P D 1
H55B H 0.9675 0.3807 0.2821 0.031 Uiso 0.5 1 calc R U P D 1
H55C H 0.9549 0.3720 0.3138 0.031 Uiso 0.5 1 calc R U P D 2
H55D H 0.9933 0.3339 0.2496 0.031 Uiso 0.5 1 calc R U P D 2
C56B C 0.9994(3) 0.2525(3) 0.3219(2) 0.0177(10) Uiso 0.5 1 d . . P D 2
H56C H 1.0223 0.2108 0.2921 0.021 Uiso 0.5 1 calc R U P D 2
H56D H 1.0514 0.2650 0.3469 0.021 Uiso 0.5 1 calc R U P D 2
C56 C 0.9673(4) 0.3006(3) 0.3518(3) 0.0246(11) Uiso 0.5 1 d . . P D 1
H56A H 0.9349 0.3418 0.3789 0.030 Uiso 0.5 1 calc R U P D 1
H56B H 1.0325 0.2940 0.3628 0.030 Uiso 0.5 1 calc R U P D 1
C57 C 0.81811(18) 0.26741(18) 0.44417(12) 0.0228(6) Uani 1 1 d . . . . .
H57A H 0.8321 0.3205 0.4542 0.027 Uiso 0.5 1 calc R U P D 1
H57B H 0.7901 0.2463 0.4814 0.027 Uiso 0.5 1 calc R U P D 1
H57C H 0.8174 0.2170 0.4668 0.027 Uiso 0.5 1 calc R U P D 2
H57D H 0.7999 0.3108 0.4736 0.027 Uiso 0.5 1 calc R U P D 2
C58 C 0.9027(4) 0.2160(3) 0.4288(2) 0.0218(11) Uiso 0.5 1 d . . P D 1
H58A H 0.8942 0.1606 0.4366 0.026 Uiso 0.5 1 calc R U P D 1
H58B H 0.9517 0.2282 0.4567 0.026 Uiso 0.5 1 calc R U P D 1
C58B C 0.9133(4) 0.2722(3) 0.4198(2) 0.0189(10) Uiso 0.5 1 d . . P D 2
H58C H 0.9194 0.3277 0.4100 0.023 Uiso 0.5 1 calc R U P D 2
H58D H 0.9585 0.2530 0.4523 0.023 Uiso 0.5 1 calc R U P D 2
C59 C 0.83005(16) -0.03593(14) 0.28863(11) 0.0153(5) Uani 1 1 d . . . . .
C60 C 0.80298(19) -0.04055(16) 0.35081(13) 0.0225(6) Uani 1 1 d . . . . .
H60 H 0.7785 0.0061 0.3718 0.027 Uiso 1 1 calc R U . . .
C61 C 0.8112(2) -0.11192(17) 0.38234(13) 0.0258(6) Uani 1 1 d . . . . .
H61 H 0.7921 -0.1142 0.4245 0.031 Uiso 1 1 calc R U . . .
C62 C 0.8477(2) -0.18015(17) 0.35208(14) 0.0260(6) Uani 1 1 d . . . . .
H62 H 0.8539 -0.2292 0.3736 0.031 Uiso 1 1 calc R U . . .
C63 C 0.87494(18) -0.17667(16) 0.29067(13) 0.0223(5) Uani 1 1 d . . . . .
H63 H 0.8994 -0.2235 0.2700 0.027 Uiso 1 1 calc R U . . .
C64 C 0.86685(17) -0.10508(15) 0.25900(12) 0.0176(5) Uani 1 1 d . . . . .
H64 H 0.8865 -0.1032 0.2169 0.021 Uiso 1 1 calc R U . . .
C65 C 0.86515(18) 0.05681(15) 0.17638(12) 0.0197(5) Uani 1 1 d . . . . .
C66 C 0.8389(2) 0.00968(18) 0.12853(13) 0.0279(6) Uani 1 1 d . . . . .
H66 H 0.7964 -0.0255 0.1369 0.033 Uiso 1 1 calc R U . . .
C67 C 0.8748(2) 0.0143(2) 0.06887(14) 0.0394(9) Uani 1 1 d . . . . .
H67 H 0.8571 -0.0179 0.0367 0.047 Uiso 1 1 calc R U . . .
C68 C 0.9360(2) 0.0655(2) 0.05650(14) 0.0409(9) Uani 1 1 d . . . . .
H68 H 0.9597 0.0689 0.0156 0.049 Uiso 1 1 calc R U . . .
C69 C 0.9634(2) 0.1123(2) 0.10312(15) 0.0366(8) Uani 1 1 d . . . . .
H69 H 1.0063 0.1469 0.0944 0.044 Uiso 1 1 calc R U . . .
C70 C 0.9275(2) 0.10789(17) 0.16278(14) 0.0268(6) Uani 1 1 d . . . . .
H70 H 0.9458 0.1402 0.1947 0.032 Uiso 1 1 calc R U . . .
C71 C 0.84785(19) 0.40536(16) 0.15501(12) 0.0211(5) Uani 1 1 d . . . . .
C72 C 0.9072(2) 0.34445(18) 0.12851(13) 0.0263(6) Uani 1 1 d . . . . .
H72 H 0.9275 0.2984 0.1523 0.032 Uiso 1 1 calc R U . . .
C73 C 0.9369(2) 0.3509(2) 0.06715(15) 0.0371(8) Uani 1 1 d . . . . .
H73 H 0.9769 0.3092 0.0491 0.045 Uiso 1 1 calc R U . . .
C74 C 0.9081(3) 0.4180(3) 0.03282(16) 0.0503(10) Uani 1 1 d . . . . .
H74 H 0.9292 0.4225 -0.0087 0.060 Uiso 1 1 calc R U . . .
C75 C 0.8489(3) 0.4787(3) 0.05804(16) 0.0516(10) Uani 1 1 d . . . . .
H75 H 0.8290 0.5246 0.0339 0.062 Uiso 1 1 calc R U . . .
C76 C 0.8187(2) 0.4723(2) 0.11886(14) 0.0335(7) Uani 1 1 d . . . . .
H76 H 0.7776 0.5139 0.1361 0.040 Uiso 1 1 calc R U . . .
C77 C 0.82735(18) 0.48037(15) 0.27650(12) 0.0184(5) Uani 1 1 d . . . . .
C78 C 0.8839(2) 0.53390(16) 0.25797(14) 0.0264(6) Uani 1 1 d . . . . .
H78 H 0.9094 0.5315 0.2173 0.032 Uiso 1 1 calc R U . . .
C79 C 0.9032(2) 0.59145(18) 0.29968(17) 0.0348(7) Uani 1 1 d . . . . .
H79 H 0.9422 0.6280 0.2871 0.042 Uiso 1 1 calc R U . . .
C80 C 0.8669(2) 0.59577(18) 0.35802(16) 0.0317(7) Uani 1 1 d . . . . .
H80 H 0.8809 0.6349 0.3859 0.038 Uiso 1 1 calc R U . . .
C81 C 0.8098(2) 0.54320(19) 0.37660(15) 0.0354(8) Uani 1 1 d . . . . .
H81 H 0.7838 0.5465 0.4171 0.042 Uiso 1 1 calc R U . . .
C82 C 0.7902(2) 0.48533(18) 0.33576(14) 0.0303(7) Uani 1 1 d . . . . .
H82 H 0.7512 0.4490 0.3487 0.036 Uiso 1 1 calc R U . . .
C83 C 0.63431(16) 0.37562(14) 0.46617(11) 0.0144(5) Uani 1 1 d . . . . .
C84 C 0.62268(19) 0.45548(15) 0.45039(12) 0.0199(5) Uani 1 1 d . . . . .
H84 H 0.6194 0.4714 0.4078 0.024 Uiso 1 1 calc R U . . .
C85 C 0.6158(2) 0.51191(16) 0.49694(13) 0.0258(6) Uani 1 1 d . . . . .
H85 H 0.6088 0.5662 0.4860 0.031 Uiso 1 1 calc R U . . .
C86 C 0.61927(19) 0.48912(17) 0.55889(13) 0.0242(6) Uani 1 1 d . . . . .
H86 H 0.6143 0.5278 0.5905 0.029 Uiso 1 1 calc R U . . .
C87 C 0.62996(18) 0.41012(16) 0.57519(12) 0.0205(5) Uani 1 1 d . . . . .
H87 H 0.6318 0.3946 0.6179 0.025 Uiso 1 1 calc R U . . .
C88 C 0.63800(18) 0.35363(15) 0.52875(11) 0.0181(5) Uani 1 1 d . . . . .
H88 H 0.6461 0.2994 0.5399 0.022 Uiso 1 1 calc R U . . .
C89 C 0.59274(16) 0.22226(14) 0.43280(10) 0.0124(4) Uani 1 1 d . . . . .
C90 C 0.50290(17) 0.23541(15) 0.45380(11) 0.0154(5) Uani 1 1 d . . . . .
H90 H 0.4736 0.2877 0.4595 0.018 Uiso 1 1 calc R U . . .
C91 C 0.45606(17) 0.17255(15) 0.46646(11) 0.0181(5) Uani 1 1 d . . . . .
H91 H 0.3949 0.1817 0.4805 0.022 Uiso 1 1 calc R U . . .
C92 C 0.49965(18) 0.09603(15) 0.45835(12) 0.0192(5) Uani 1 1 d . . . . .
H92 H 0.4674 0.0529 0.4658 0.023 Uiso 1 1 calc R U . . .
C93 C 0.58927(19) 0.08236(15) 0.43965(12) 0.0202(5) Uani 1 1 d . . . . .
H93 H 0.6190 0.0300 0.4355 0.024 Uiso 1 1 calc R U . . .
C94 C 0.63622(17) 0.14536(14) 0.42679(11) 0.0159(5) Uani 1 1 d . . . . .
H94 H 0.6979 0.1359 0.4139 0.019 Uiso 1 1 calc R U . . .
C95 C 0.6612(2) 0.3017(2) 0.11271(13) 0.0297(7) Uani 1 1 d . . . . .
H95A H 0.7008 0.3417 0.1203 0.045 Uiso 1 1 calc R U . . .
H95B H 0.6478 0.3003 0.0680 0.045 Uiso 1 1 calc R U . . .
H95C H 0.6919 0.2502 0.1264 0.045 Uiso 1 1 calc R U . . .
C96 C 0.5126(3) 0.3932(3) 0.1300(2) 0.0162(9) Uiso 0.55 1 d . . P E 1
H96A H 0.4503 0.3797 0.1267 0.019 Uiso 0.55 1 calc R U P E 1
H96B H 0.5299 0.4127 0.0887 0.019 Uiso 0.55 1 calc R U P E 1
C96B C 0.5575(4) 0.4090(3) 0.1336(3) 0.0197(11) Uiso 0.45 1 d . . P E 2
H96C H 0.6128 0.4334 0.1412 0.024 Uiso 0.45 1 calc R U P E 2
H96D H 0.5398 0.4180 0.0894 0.024 Uiso 0.45 1 calc R U P E 2
C97B C 0.4821(4) 0.4452(3) 0.1750(3) 0.0159(11) Uiso 0.45 1 d . . P E 2
H97A H 0.4742 0.5030 0.1691 0.019 Uiso 0.45 1 calc R U P E 2
H97B H 0.4250 0.4266 0.1621 0.019 Uiso 0.45 1 calc R U P E 2
C97 C 0.5142(4) 0.4580(3) 0.1782(2) 0.0160(9) Uiso 0.55 1 d . . P E 1
H97C H 0.5738 0.4774 0.1770 0.019 Uiso 0.55 1 calc R U P E 1
H97D H 0.4665 0.5026 0.1682 0.019 Uiso 0.55 1 calc R U P E 1
C98 C 0.51745(19) 0.49046(15) 0.28318(13) 0.0228(6) Uani 1 1 d . . . . .
H98A H 0.5176 0.4727 0.3268 0.034 Uiso 1 1 calc R U . . .
H98B H 0.4706 0.5362 0.2773 0.034 Uiso 1 1 calc R U . . .
H98C H 0.5770 0.5050 0.2726 0.034 Uiso 1 1 calc R U . . .
C99 C 0.4065(3) 0.4068(3) 0.2510(3) 0.0174(10) Uiso 0.55 1 d . . P E 1
H99C H 0.3760 0.4067 0.2100 0.021 Uiso 0.55 1 calc R U P E 1
H99D H 0.3709 0.4474 0.2770 0.021 Uiso 0.55 1 calc R U P E 1
C99B C 0.4170(4) 0.3945(4) 0.2716(3) 0.0204(13) Uiso 0.45 1 d . . P E 2
H99A H 0.4281 0.3870 0.3169 0.024 Uiso 0.45 1 calc R U P E 2
H99B H 0.3623 0.4342 0.2663 0.024 Uiso 0.45 1 calc R U P E 2
C100 C 0.4087(3) 0.3265(3) 0.2824(2) 0.0153(8) Uiso 0.55 1 d . . P E 1
H10A H 0.3470 0.3112 0.2820 0.018 Uiso 0.55 1 calc R U P E 1
H10B H 0.4279 0.3295 0.3263 0.018 Uiso 0.55 1 calc R U P E 1
C101 C 0.48227(18) 0.19415(15) 0.28929(12) 0.0199(5) Uani 1 1 d . . . . .
H10C H 0.5346 0.1558 0.2776 0.030 Uiso 1 1 calc R U . . .
H10D H 0.4266 0.1701 0.2859 0.030 Uiso 1 1 calc R U . . .
H10E H 0.4896 0.2107 0.3323 0.030 Uiso 1 1 calc R U . . .
C102 C 0.4462(3) 0.2507(3) 0.1872(2) 0.0163(9) Uiso 0.55 1 d . . P E 1
H10F H 0.3976 0.2938 0.1753 0.020 Uiso 0.55 1 calc R U P E 1
H10G H 0.4211 0.2004 0.1853 0.020 Uiso 0.55 1 calc R U P E 1
C103 C 0.5254(3) 0.2490(3) 0.1428(2) 0.0171(9) Uiso 0.55 1 d . . P E 1
H10H H 0.5029 0.2458 0.0997 0.021 Uiso 0.55 1 calc R U P E 1
H10I H 0.5688 0.2008 0.1513 0.021 Uiso 0.55 1 calc R U P E 1
C105 C 0.3978(4) 0.3173(3) 0.2445(3) 0.0208(12) Uiso 0.45 1 d . . P E 2
H10J H 0.3484 0.2976 0.2682 0.025 Uiso 0.45 1 calc R U P E 2
H10K H 0.3780 0.3255 0.2005 0.025 Uiso 0.45 1 calc R U P E 2
C106 C 0.4924(4) 0.2199(3) 0.1801(3) 0.0189(11) Uiso 0.45 1 d . . P E 2
H10L H 0.5454 0.1780 0.1827 0.023 Uiso 0.45 1 calc R U P E 2
H10M H 0.4385 0.1951 0.1692 0.023 Uiso 0.45 1 calc R U P E 2
C107 C 0.5089(4) 0.2786(4) 0.1294(3) 0.0173(11) Uiso 0.45 1 d . . P E 2
H10N H 0.5270 0.2504 0.0904 0.021 Uiso 0.45 1 calc R U P E 2
H10O H 0.4521 0.3149 0.1212 0.021 Uiso 0.45 1 calc R U P E 2
S1 S 0.83472(6) 0.75628(6) 0.03448(4) 0.01585(17) Uiso 0.7 1 d . . P F 1
S1B S 0.83027(15) 0.78882(14) 0.05504(10) 0.0185(4) Uiso 0.3 1 d . . P F 2
F1 F 0.91469(15) 0.65887(12) 0.11767(11) 0.0538(6) Uani 1 1 d . . . . .
F2 F 0.76939(14) 0.66747(12) 0.11562(9) 0.0452(5) Uani 1 1 d . . . . .
F3B F 0.8657(5) 0.6425(4) 0.0234(4) 0.0363(17) Uiso 0.25 1 d . . P F 2
F3 F 0.83381(18) 0.76152(16) 0.15661(13) 0.0423(6) Uiso 0.75 1 d . . P F 1
O5 O 0.91586(14) 0.79421(14) 0.03156(10) 0.0331(5) Uani 1 1 d . . . . .
O6 O 0.75142(16) 0.80601(16) 0.03140(15) 0.0562(8) Uani 1 1 d . . . . .
O7B O 0.8150(5) 0.8257(4) 0.1158(3) 0.0312(16) Uiso 0.3 1 d . . P F 2
O7 O 0.8328(2) 0.69137(18) -0.00714(14) 0.0311(7) Uiso 0.7 1 d . . P F 1
C52 C 0.8366(3) 0.7077(2) 0.11045(19) 0.0268(8) Uiso 0.75 1 d . . P F 1
C52B C 0.8547(7) 0.6839(6) 0.0750(5) 0.0168(19) Uiso 0.25 1 d . . P F 2
S2B S 1.1854(3) 0.2533(3) 0.46921(19) 0.0118(8) Uiso 0.15 1 d . . P G 2
S2 S 1.18160(6) 0.28055(6) 0.47952(4) 0.02247(18) Uiso 0.85 1 d . . P G 1
F4 F 1.18218(13) 0.33829(13) 0.36548(9) 0.0428(5) Uani 1 1 d . . . . .
F5 F 1.30432(13) 0.34333(12) 0.41648(9) 0.0410(5) Uani 1 1 d . . . . .
F6B F 1.2182(14) 0.3969(12) 0.4740(10) 0.084(6) Uiso 0.15 1 d . . P G 2
F6 F 1.27996(15) 0.23312(13) 0.38150(10) 0.0334(5) Uiso 0.85 1 d . . P G 1
O12 O 1.25488(15) 0.24629(16) 0.51973(10) 0.0386(6) Uani 1 1 d . . . . .
O13 O 1.1358(2) 0.35625(18) 0.49519(14) 0.0434(7) Uiso 0.85 1 d . . P G 1
O13B O 1.1006(12) 0.2712(11) 0.4891(8) 0.047(4) Uiso 0.15 1 d . . P G 2
O14 O 1.1231(2) 0.22442(17) 0.46088(14) 0.0402(7) Uiso 0.85 1 d . . P G 1
O14B O 1.1862(14) 0.1983(12) 0.4204(10) 0.063(5) Uiso 0.15 1 d . . P G 2
C104 C 1.2397(2) 0.30004(19) 0.40707(15) 0.0200(6) Uiso 0.85 1 d . . P G 1
C108 C 1.2227(14) 0.3406(12) 0.4340(10) 0.030(4) Uiso 0.15 1 d . . P G 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
Zn1 O1 1.9907(17) . ?
Zn1 O4 2.0949(16) . ?
Zn1 O3 2.1221(17) . ?
Zn1 N6 2.148(2) . ?
Zn1 N5 2.231(2) . ?
Zn1 N7 2.247(2) . ?
Zn1 Fe1 3.4170(4) . ?
Fe1 O1 1.8986(17) . ?
Fe1 N4 2.005(2) . ?
Fe1 N3 2.015(2) . ?
Fe1 N2 2.020(2) . ?
Fe1 N1 2.198(2) . ?
P1 O2 1.4994(18) . ?
P1 N2 1.638(2) . ?
P1 C13 1.809(3) . ?
P1 C7 1.818(2) . ?
P2 O3 1.5020(18) . ?
P2 N3 1.620(2) . ?
P2 C19 1.813(3) . ?
P2 C25 1.822(2) . ?
P3 O4 1.5013(17) . ?
P3 N4 1.625(2) . ?
P3 C31 1.805(2) . ?
P3 C37 1.812(2) . ?
N1 C2 1.472(3) . ?
N1 C6 1.476(3) . ?
N1 C4 1.478(3) . ?
N2 C1 1.477(3) . ?
N3 C3 1.475(3) . ?
N4 C5 1.477(3) . ?
N5 C51 1.430(5) . ?
N5 C43 1.469(4) . ?
N5 C44 1.480(5) . ?
N5 C44B 1.517(6) . ?
N5 C51B 1.544(7) . ?
N6 C47B 1.373(6) . ?
N6 C46 1.472(4) . ?
N6 C45 1.487(5) . ?
N6 C45B 1.542(6) . ?
N6 C47 1.582(5) . ?
N7 C48 1.369(5) . ?
N7 C50B 1.372(6) . ?
N7 C49 1.463(3) . ?
N7 C50 1.625(5) . ?
N7 C48B 1.686(6) . ?
C1 C2 1.512(3) . ?
C3 C4 1.517(4) . ?
C5 C6 1.522(3) . ?
C7 C8 1.390(4) . ?
C7 C12 1.391(4) . ?
C8 C9 1.391(4) . ?
C9 C10 1.375(4) . ?
C10 C11 1.384(4) . ?
C11 C12 1.393(4) . ?
C13 C18 1.390(4) . ?
C13 C14 1.398(4) . ?
C14 C15 1.388(4) . ?
C15 C16 1.369(5) . ?
C16 C17 1.390(5) . ?
C17 C18 1.398(4) . ?
C19 C20 1.385(4) . ?
C19 C24 1.404(4) . ?
C20 C21 1.410(4) . ?
C21 C22 1.391(6) . ?
C22 C23 1.368(6) . ?
C23 C24 1.380(4) . ?
C25 C26 1.392(3) . ?
C25 C30 1.393(4) . ?
C26 C27 1.398(4) . ?
C27 C28 1.379(5) . ?
C28 C29 1.387(4) . ?
C29 C30 1.391(4) . ?
C31 C32 1.396(3) . ?
C31 C36 1.396(3) . ?
C32 C33 1.389(4) . ?
C33 C34 1.386(4) . ?
C34 C35 1.388(4) . ?
C35 C36 1.385(3) . ?
C37 C42 1.392(3) . ?
C37 C38 1.404(3) . ?
C38 C39 1.386(3) . ?
C39 C40 1.391(4) . ?
C40 C41 1.388(4) . ?
C41 C42 1.391(4) . ?
C44B C45B 1.496(8) . ?
C44 C45 1.534(7) . ?
C47 C48 1.525(7) . ?
C47B C48B 1.520(8) . ?
C50B C51B 1.503(8) . ?
C50 C51 1.528(7) . ?
Zn2 O8 1.9743(17) . ?
Zn2 O11 2.0983(16) . ?
Zn2 O10 2.1075(17) . ?
Zn2 N13 2.159(2) . ?
Zn2 N12 2.249(2) . ?
Zn2 N14 2.267(2) . ?
Zn2 Fe2 3.4145(4) . ?
Fe2 O8 1.8999(17) . ?
Fe2 N10 1.995(2) . ?
Fe2 N11 2.008(2) . ?
Fe2 N9 2.023(2) . ?
Fe2 N8 2.216(2) . ?
P4 O9 1.4975(18) . ?
P4 N9 1.633(2) . ?
P4 C65 1.813(3) . ?
P4 C59 1.813(3) . ?
P5 O10 1.5007(18) . ?
P5 N10 1.624(2) . ?
P5 C77 1.806(3) . ?
P5 C71 1.807(3) . ?
P6 O11 1.5049(17) . ?
P6 N11 1.621(2) . ?
P6 C83 1.809(2) . ?
P6 C89 1.813(2) . ?
N8 C54 1.440(5) . ?
N8 C58B 1.468(5) . ?
N8 C58 1.475(6) . ?
N8 C56B 1.477(5) . ?
N8 C56 1.498(6) . ?
N8 C54B 1.510(5) . ?
N9 C53 1.475(3) . ?
N10 C55 1.482(3) . ?
N11 C57 1.475(3) . ?
N12 C107 1.383(6) . ?
N12 C95 1.463(4) . ?
N12 C96 1.493(5) . ?
N12 C96B 1.520(6) . ?
N12 C103 1.549(5) . ?
N13 C99 1.460(5) . ?
N13 C98 1.474(3) . ?
N13 C97B 1.486(6) . ?
N13 C97 1.503(5) . ?
N13 C99B 1.527(7) . ?
N14 C105 1.395(6) . ?
N14 C102 1.398(5) . ?
N14 C101 1.461(3) . ?
N14 C100 1.576(5) . ?
N14 C106 1.630(6) . ?
C53 C54B 1.494(5) . ?
C53 C54 1.507(6) . ?
C55 C56 1.460(6) . ?
C55 C56B 1.522(6) . ?
C57 C58 1.470(6) . ?
C57 C58B 1.521(6) . ?
C59 C64 1.395(3) . ?
C59 C60 1.397(4) . ?
C60 C61 1.384(4) . ?
C61 C62 1.387(4) . ?
C62 C63 1.381(4) . ?
C63 C64 1.389(4) . ?
C65 C70 1.393(4) . ?
C65 C66 1.404(4) . ?
C66 C67 1.392(4) . ?
C67 C68 1.377(6) . ?
C68 C69 1.386(5) . ?
C69 C70 1.391(4) . ?
C71 C72 1.395(4) . ?
C71 C76 1.398(4) . ?
C72 C73 1.396(4) . ?
C73 C74 1.376(5) . ?
C74 C75 1.381(6) . ?
C75 C76 1.388(4) . ?
C77 C82 1.384(4) . ?
C77 C78 1.387(4) . ?
C78 C79 1.400(4) . ?
C79 C80 1.361(5) . ?
C80 C81 1.381(4) . ?
C81 C82 1.393(4) . ?
C83 C88 1.390(3) . ?
C83 C84 1.397(3) . ?
C84 C85 1.393(4) . ?
C85 C86 1.380(4) . ?
C86 C87 1.385(4) . ?
C87 C88 1.391(3) . ?
C89 C94 1.393(3) . ?
C89 C90 1.398(3) . ?
C90 C91 1.390(3) . ?
C91 C92 1.393(4) . ?
C92 C93 1.380(4) . ?
C93 C94 1.394(4) . ?
C96 C97 1.531(6) . ?
C96B C97B 1.497(8) . ?
C99 C100 1.525(7) . ?
C99B C105 1.517(8) . ?
C102 C103 1.510(6) . ?
C106 C107 1.518(8) . ?
S1 O6 1.403(3) . ?
S1 O7 1.439(3) . ?
S1 O5 1.452(2) . ?
S1 C52 1.821(4) . ?
S1B O6 1.273(3) . ?
S1B O5 1.383(3) . ?
S1B O7B 1.458(7) . ?
S1B C52B 1.834(10) . ?
F1 C52B 1.305(10) . ?
F1 C52 1.341(4) . ?
F2 C52 1.297(4) . ?
F2 C52B 1.595(10) . ?
F3B C52B 1.320(12) . ?
F3 C52 1.358(5) . ?
S2B O13B 1.327(18) . ?
S2B O14B 1.42(2) . ?
S2B O12 1.490(5) . ?
S2B C108 1.83(2) . ?
S2 O13 1.424(3) . ?
S2 O12 1.445(2) . ?
S2 O14 1.448(3) . ?
S2 C104 1.828(3) . ?
F4 C104 1.338(4) . ?
F4 C108 1.59(2) . ?
F5 C108 1.28(2) . ?
F5 C104 1.313(4) . ?
F6B C108 1.29(3) . ?
F6 C104 1.341(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 90.01(7) . . ?
O1 Zn1 O3 88.43(7) . . ?
O4 Zn1 O3 95.91(7) . . ?
O1 Zn1 N6 178.61(9) . . ?
O4 Zn1 N6 89.85(7) . . ?
O3 Zn1 N6 90.21(8) . . ?
O1 Zn1 N5 98.90(7) . . ?
O4 Zn1 N5 169.07(7) . . ?
O3 Zn1 N5 90.68(7) . . ?
N6 Zn1 N5 81.39(8) . . ?
O1 Zn1 N7 99.87(8) . . ?
O4 Zn1 N7 93.22(8) . . ?
O3 Zn1 N7 167.66(7) . . ?
N6 Zn1 N7 81.51(9) . . ?
N5 Zn1 N7 79.09(8) . . ?
O1 Zn1 Fe1 27.80(5) . . ?
O4 Zn1 Fe1 70.94(4) . . ?
O3 Zn1 Fe1 71.25(5) . . ?
N6 Zn1 Fe1 151.10(6) . . ?
N5 Zn1 Fe1 119.61(6) . . ?
N7 Zn1 Fe1 119.83(6) . . ?
O1 Fe1 N4 103.71(8) . . ?
O1 Fe1 N3 102.80(8) . . ?
N4 Fe1 N3 109.29(9) . . ?
O1 Fe1 N2 96.00(8) . . ?
N4 Fe1 N2 118.30(8) . . ?
N3 Fe1 N2 122.29(8) . . ?
O1 Fe1 N1 174.64(8) . . ?
N4 Fe1 N1 79.38(8) . . ?
N3 Fe1 N1 80.03(8) . . ?
N2 Fe1 N1 78.65(8) . . ?
O1 Fe1 Zn1 29.28(5) . . ?
N4 Fe1 Zn1 86.65(6) . . ?
N3 Fe1 Zn1 86.50(6) . . ?
N2 Fe1 Zn1 125.23(6) . . ?
N1 Fe1 Zn1 156.08(5) . . ?
O2 P1 N2 113.60(10) . . ?
O2 P1 C13 111.29(11) . . ?
N2 P1 C13 108.80(11) . . ?
O2 P1 C7 110.62(11) . . ?
N2 P1 C7 105.42(11) . . ?
C13 P1 C7 106.73(11) . . ?
O3 P2 N3 113.50(10) . . ?
O3 P2 C19 109.03(11) . . ?
N3 P2 C19 109.91(12) . . ?
O3 P2 C25 109.90(11) . . ?
N3 P2 C25 107.54(11) . . ?
C19 P2 C25 106.72(12) . . ?
O4 P3 N4 113.90(10) . . ?
O4 P3 C31 109.66(10) . . ?
N4 P3 C31 109.15(11) . . ?
O4 P3 C37 108.98(10) . . ?
N4 P3 C37 108.64(11) . . ?
C31 P3 C37 106.21(11) . . ?
Fe1 O1 Zn1 122.92(9) . . ?
P2 O3 Zn1 142.58(10) . . ?
P3 O4 Zn1 142.38(10) . . ?
C2 N1 C6 111.62(19) . . ?
C2 N1 C4 111.05(19) . . ?
C6 N1 C4 113.87(19) . . ?
C2 N1 Fe1 106.87(14) . . ?
C6 N1 Fe1 105.48(14) . . ?
C4 N1 Fe1 107.46(14) . . ?
C1 N2 P1 113.67(15) . . ?
C1 N2 Fe1 118.20(15) . . ?
P1 N2 Fe1 127.72(11) . . ?
C3 N3 P2 118.74(16) . . ?
C3 N3 Fe1 115.88(15) . . ?
P2 N3 Fe1 124.84(11) . . ?
C5 N4 P3 117.60(16) . . ?
C5 N4 Fe1 117.50(15) . . ?
P3 N4 Fe1 123.98(11) . . ?
C51 N5 C43 111.3(3) . . ?
C51 N5 C44 115.6(3) . . ?
C43 N5 C44 102.6(3) . . ?
C43 N5 C44B 120.8(3) . . ?
C43 N5 C51B 107.7(3) . . ?
C44B N5 C51B 108.9(4) . . ?
C51 N5 Zn1 114.5(2) . . ?
C43 N5 Zn1 110.55(16) . . ?
C44 N5 Zn1 101.3(2) . . ?
C44B N5 Zn1 106.5(2) . . ?
C51B N5 Zn1 100.5(3) . . ?
C47B N6 C46 110.0(3) . . ?
C46 N6 C45 118.7(3) . . ?
C47B N6 C45B 114.8(4) . . ?
C46 N6 C45B 98.6(3) . . ?
C46 N6 C47 109.1(2) . . ?
C45 N6 C47 106.7(3) . . ?
C47B N6 Zn1 116.5(3) . . ?
C46 N6 Zn1 111.73(16) . . ?
C45 N6 Zn1 109.4(2) . . ?
C45B N6 Zn1 103.8(2) . . ?
C47 N6 Zn1 99.1(2) . . ?
C48 N7 C49 116.2(3) . . ?
C50B N7 C49 120.5(3) . . ?
C48 N7 C50 109.9(3) . . ?
C49 N7 C50 101.6(2) . . ?
C50B N7 C48B 107.4(4) . . ?
C49 N7 C48B 101.7(3) . . ?
C48 N7 Zn1 113.0(3) . . ?
C50B N7 Zn1 113.8(3) . . ?
C49 N7 Zn1 113.66(16) . . ?
C50 N7 Zn1 100.5(2) . . ?
C48B N7 Zn1 95.3(2) . . ?
N2 C1 C2 108.37(19) . . ?
N1 C2 C1 109.83(19) . . ?
N3 C3 C4 108.7(2) . . ?
N1 C4 C3 108.76(19) . . ?
N4 C5 C6 109.09(19) . . ?
N1 C6 C5 109.3(2) . . ?
C8 C7 C12 118.6(2) . . ?
C8 C7 P1 116.09(19) . . ?
C12 C7 P1 124.9(2) . . ?
C7 C8 C9 120.7(3) . . ?
C10 C9 C8 120.3(3) . . ?
C9 C10 C11 119.6(3) . . ?
C10 C11 C12 120.3(3) . . ?
C7 C12 C11 120.4(3) . . ?
C18 C13 C14 118.5(2) . . ?
C18 C13 P1 120.3(2) . . ?
C14 C13 P1 121.1(2) . . ?
C15 C14 C13 121.0(3) . . ?
C16 C15 C14 120.0(3) . . ?
C15 C16 C17 120.3(3) . . ?
C16 C17 C18 119.8(3) . . ?
C13 C18 C17 120.4(3) . . ?
C20 C19 C24 119.0(3) . . ?
C20 C19 P2 120.5(2) . . ?
C24 C19 P2 120.5(2) . . ?
C19 C20 C21 120.0(3) . . ?
C22 C21 C20 119.0(3) . . ?
C23 C22 C21 121.5(3) . . ?
C22 C23 C24 119.3(3) . . ?
C23 C24 C19 121.2(3) . . ?
C26 C25 C30 118.4(2) . . ?
C26 C25 P2 125.4(2) . . ?
C30 C25 P2 116.20(18) . . ?
C25 C26 C27 120.2(3) . . ?
C28 C27 C26 120.5(3) . . ?
C27 C28 C29 119.9(3) . . ?
C28 C29 C30 119.5(3) . . ?
C29 C30 C25 121.4(3) . . ?
C32 C31 C36 119.2(2) . . ?
C32 C31 P3 118.81(18) . . ?
C36 C31 P3 121.74(18) . . ?
C33 C32 C31 120.1(2) . . ?
C34 C33 C32 120.2(2) . . ?
C33 C34 C35 120.1(2) . . ?
C36 C35 C34 119.9(2) . . ?
C35 C36 C31 120.5(2) . . ?
C42 C37 C38 119.3(2) . . ?
C42 C37 P3 119.84(19) . . ?
C38 C37 P3 120.31(18) . . ?
C39 C38 C37 120.4(2) . . ?
C38 C39 C40 119.7(2) . . ?
C41 C40 C39 120.5(2) . . ?
C40 C41 C42 119.9(2) . . ?
C41 C42 C37 120.3(2) . . ?
C45B C44B N5 113.4(4) . . ?
N5 C44 C45 108.6(4) . . ?
C44B C45B N6 107.2(4) . . ?
N6 C45 C44 111.5(4) . . ?
C48 C47 N6 114.5(4) . . ?
N6 C47B C48B 110.3(5) . . ?
N7 C48 C47 107.1(4) . . ?
C47B C48B N7 111.6(4) . . ?
N7 C50B C51B 107.3(5) . . ?
C51 C50 N7 109.9(3) . . ?
C50B C51B N5 114.1(5) . . ?
N5 C51 C50 110.7(4) . . ?
O8 Zn2 O11 89.79(7) . . ?
O8 Zn2 O10 88.08(7) . . ?
O11 Zn2 O10 97.45(7) . . ?
O8 Zn2 N13 178.11(8) . . ?
O11 Zn2 N13 88.53(7) . . ?
O10 Zn2 N13 91.27(7) . . ?
O8 Zn2 N12 100.53(7) . . ?
O11 Zn2 N12 168.42(7) . . ?
O10 Zn2 N12 88.22(8) . . ?
N13 Zn2 N12 81.22(8) . . ?
O8 Zn2 N14 99.81(8) . . ?
O11 Zn2 N14 94.35(8) . . ?
O10 Zn2 N14 165.83(7) . . ?
N13 Zn2 N14 81.19(8) . . ?
N12 Zn2 N14 78.82(8) . . ?
O8 Zn2 Fe2 27.61(5) . . ?
O11 Zn2 Fe2 72.93(5) . . ?
O10 Zn2 Fe2 69.51(5) . . ?
N13 Zn2 Fe2 150.65(6) . . ?
N12 Zn2 Fe2 118.62(6) . . ?
N14 Zn2 Fe2 121.85(6) . . ?
O8 Fe2 N10 103.08(8) . . ?
O8 Fe2 N11 102.15(8) . . ?
N10 Fe2 N11 109.98(9) . . ?
O8 Fe2 N9 95.74(8) . . ?
N10 Fe2 N9 120.58(9) . . ?
N11 Fe2 N9 120.21(9) . . ?
O8 Fe2 N8 174.43(8) . . ?
N10 Fe2 N8 80.64(8) . . ?
N11 Fe2 N8 80.18(8) . . ?
N9 Fe2 N8 78.76(8) . . ?
O8 Fe2 Zn2 28.79(5) . . ?
N10 Fe2 Zn2 87.82(6) . . ?
N11 Fe2 Zn2 84.86(6) . . ?
N9 Fe2 Zn2 124.49(6) . . ?
N8 Fe2 Zn2 156.64(6) . . ?
O9 P4 N9 114.25(10) . . ?
O9 P4 C65 108.30(12) . . ?
N9 P4 C65 109.38(12) . . ?
O9 P4 C59 109.14(11) . . ?
N9 P4 C59 106.29(11) . . ?
C65 P4 C59 109.41(12) . . ?
O10 P5 N10 113.36(10) . . ?
O10 P5 C77 108.91(11) . . ?
N10 P5 C77 107.02(12) . . ?
O10 P5 C71 110.70(11) . . ?
N10 P5 C71 109.01(12) . . ?
C77 P5 C71 107.62(12) . . ?
O11 P6 N11 113.78(10) . . ?
O11 P6 C83 108.85(10) . . ?
N11 P6 C83 110.53(11) . . ?
O11 P6 C89 108.72(10) . . ?
N11 P6 C89 108.91(11) . . ?
C83 P6 C89 105.73(11) . . ?
Fe2 O8 Zn2 123.59(9) . . ?
P5 O10 Zn2 145.13(11) . . ?
P6 O11 Zn2 138.19(10) . . ?
C54 N8 C58 113.6(3) . . ?
C58B N8 C56B 113.2(3) . . ?
C54 N8 C56 112.1(3) . . ?
C58 N8 C56 112.4(3) . . ?
C58B N8 C54B 111.1(3) . . ?
C56B N8 C54B 109.5(3) . . ?
C54 N8 Fe2 108.2(2) . . ?
C58B N8 Fe2 108.0(2) . . ?
C58 N8 Fe2 104.9(2) . . ?
C56B N8 Fe2 106.1(2) . . ?
C56 N8 Fe2 104.8(2) . . ?
C54B N8 Fe2 108.6(2) . . ?
C53 N9 P4 116.62(16) . . ?
C53 N9 Fe2 117.84(15) . . ?
P4 N9 Fe2 125.09(12) . . ?
C55 N10 P5 117.02(17) . . ?
C55 N10 Fe2 115.99(17) . . ?
P5 N10 Fe2 123.16(12) . . ?
C57 N11 P6 119.29(16) . . ?
C57 N11 Fe2 116.62(16) . . ?
P6 N11 Fe2 123.99(11) . . ?
C107 N12 C95 113.6(3) . . ?
C95 N12 C96 119.4(3) . . ?
C107 N12 C96B 115.2(4) . . ?
C95 N12 C96B 99.6(3) . . ?
C95 N12 C103 106.5(3) . . ?
C96 N12 C103 108.6(3) . . ?
C107 N12 Zn2 115.4(3) . . ?
C95 N12 Zn2 111.89(16) . . ?
C96 N12 Zn2 107.7(2) . . ?
C96B N12 Zn2 99.4(2) . . ?
C103 N12 Zn2 101.1(2) . . ?
C99 N13 C98 112.6(3) . . ?
C98 N13 C97B 117.7(3) . . ?
C99 N13 C97 113.5(3) . . ?
C98 N13 C97 102.8(3) . . ?
C98 N13 C99B 105.7(3) . . ?
C97B N13 C99B 111.3(4) . . ?
C99 N13 Zn2 112.4(2) . . ?
C98 N13 Zn2 111.47(15) . . ?
C97B N13 Zn2 108.8(2) . . ?
C97 N13 Zn2 103.3(2) . . ?
C99B N13 Zn2 100.5(3) . . ?
C105 N14 C101 121.1(3) . . ?
C102 N14 C101 115.4(3) . . ?
C102 N14 C100 111.1(3) . . ?
C101 N14 C100 103.3(2) . . ?
C105 N14 C106 108.7(4) . . ?
C101 N14 C106 101.0(3) . . ?
C105 N14 Zn2 110.2(3) . . ?
C102 N14 Zn2 113.7(2) . . ?
C101 N14 Zn2 113.44(16) . . ?
C100 N14 Zn2 97.90(19) . . ?
C106 N14 Zn2 99.6(2) . . ?
N9 C53 C54B 110.8(3) . . ?
N9 C53 C54 109.9(3) . . ?
N8 C54 C53 111.8(4) . . ?
C53 C54B N8 108.7(3) . . ?
C56 C55 N10 109.1(3) . . ?
N10 C55 C56B 111.9(3) . . ?
N8 C56B C55 109.2(3) . . ?
C55 C56 N8 111.5(4) . . ?
C58 C57 N11 111.1(3) . . ?
N11 C57 C58B 109.8(3) . . ?
C57 C58 N8 112.9(4) . . ?
N8 C58B C57 110.4(4) . . ?
C64 C59 C60 118.4(2) . . ?
C64 C59 P4 124.9(2) . . ?
C60 C59 P4 116.57(19) . . ?
C61 C60 C59 121.1(2) . . ?
C60 C61 C62 119.7(3) . . ?
C63 C62 C61 120.0(3) . . ?
C62 C63 C64 120.4(2) . . ?
C63 C64 C59 120.4(2) . . ?
C70 C65 C66 118.6(3) . . ?
C70 C65 P4 120.4(2) . . ?
C66 C65 P4 120.5(2) . . ?
C67 C66 C65 120.3(3) . . ?
C68 C67 C66 120.0(3) . . ?
C67 C68 C69 120.7(3) . . ?
C68 C69 C70 119.4(3) . . ?
C69 C70 C65 121.0(3) . . ?
C72 C71 C76 118.7(3) . . ?
C72 C71 P5 120.6(2) . . ?
C76 C71 P5 120.7(2) . . ?
C71 C72 C73 120.3(3) . . ?
C74 C73 C72 119.9(3) . . ?
C73 C74 C75 120.8(3) . . ?
C74 C75 C76 119.6(4) . . ?
C75 C76 C71 120.8(3) . . ?
C82 C77 C78 119.3(2) . . ?
C82 C77 P5 114.41(19) . . ?
C78 C77 P5 125.9(2) . . ?
C77 C78 C79 119.5(3) . . ?
C80 C79 C78 120.9(3) . . ?
C79 C80 C81 119.9(3) . . ?
C80 C81 C82 119.9(3) . . ?
C77 C82 C81 120.5(3) . . ?
C88 C83 C84 119.0(2) . . ?
C88 C83 P6 122.00(19) . . ?
C84 C83 P6 118.94(19) . . ?
C85 C84 C83 120.2(2) . . ?
C86 C85 C84 120.1(3) . . ?
C85 C86 C87 120.3(2) . . ?
C86 C87 C88 119.7(2) . . ?
C83 C88 C87 120.7(2) . . ?
C94 C89 C90 119.4(2) . . ?
C94 C89 P6 120.18(18) . . ?
C90 C89 P6 119.99(18) . . ?
C91 C90 C89 120.5(2) . . ?
C90 C91 C92 119.4(2) . . ?
C93 C92 C91 120.6(2) . . ?
C92 C93 C94 120.1(2) . . ?
C89 C94 C93 120.0(2) . . ?
N12 C96 C97 111.2(3) . . ?
C97B C96B N12 108.9(4) . . ?
N13 C97B C96B 113.6(5) . . ?
N13 C97 C96 109.9(4) . . ?
N13 C99 C100 111.2(4) . . ?
C105 C99B N13 114.2(5) . . ?
C99 C100 N14 110.8(3) . . ?
N14 C102 C103 108.7(4) . . ?
C102 C103 N12 114.1(4) . . ?
N14 C105 C99B 109.3(5) . . ?
C107 C106 N14 111.2(4) . . ?
N12 C107 C106 110.3(5) . . ?
O6 S1 O7 109.44(19) . . ?
O6 S1 O5 116.34(16) . . ?
O7 S1 O5 115.68(16) . . ?
O6 S1 C52 105.72(18) . . ?
O7 S1 C52 101.83(19) . . ?
O5 S1 C52 106.23(16) . . ?
O6 S1B O5 131.8(2) . . ?
O6 S1B O7B 100.0(4) . . ?
O5 S1B O7B 112.6(3) . . ?
O6 S1B C52B 111.4(4) . . ?
O5 S1B C52B 95.2(4) . . ?
O7B S1B C52B 102.9(4) . . ?
F2 C52 F1 108.8(3) . . ?
F2 C52 F3 110.7(3) . . ?
F1 C52 F3 106.5(3) . . ?
F2 C52 S1 110.6(3) . . ?
F1 C52 S1 109.9(3) . . ?
F3 C52 S1 110.2(3) . . ?
F1 C52B F3B 112.7(8) . . ?
F1 C52B F2 94.9(6) . . ?
F3B C52B F2 113.9(8) . . ?
F1 C52B S1B 120.7(7) . . ?
F3B C52B S1B 109.5(7) . . ?
F2 C52B S1B 104.1(6) . . ?
O13B S2B O14B 108.3(12) . . ?
O13B S2B O12 114.2(8) . . ?
O14B S2B O12 123.3(9) . . ?
O13B S2B C108 109.2(11) . . ?
O14B S2B C108 105.7(11) . . ?
O12 S2B C108 94.2(7) . . ?
O13 S2 O12 117.55(17) . . ?
O13 S2 O14 115.00(18) . . ?
O12 S2 O14 112.81(17) . . ?
O13 S2 C104 102.60(17) . . ?
O12 S2 C104 103.21(14) . . ?
O14 S2 C104 103.07(16) . . ?
F5 C104 F4 107.3(3) . . ?
F5 C104 F6 106.2(3) . . ?
F4 C104 F6 108.7(3) . . ?
F5 C104 S2 111.8(2) . . ?
F4 C104 S2 111.4(2) . . ?
F6 C104 S2 111.2(2) . . ?
F5 C108 F6B 96.8(17) . . ?
F5 C108 F4 95.5(13) . . ?
F6B C108 F4 131.2(18) . . ?
F5 C108 S2B 123.2(14) . . ?
F6B C108 S2B 110.7(16) . . ?
F4 C108 S2B 101.1(11) . . ?

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
O1 H1 O2 0.77(4) 1.93(4) 2.679(2) 164(4) .
O8 H8 O9 0.76(3) 1.89(3) 2.626(2) 165(3) .

_refine_diff_density_max         1.552
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.099


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane, methylene chloride'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_asb621
_database_code_depnum_ccdc_archive 'CCDC 2072603'
loop_
_audit_author_name
_audit_author_address
'Joseph W. Ziller'
;University of California, Irvine
United States of America
;
_audit_update_record             
;
2021-03-23 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H64 F3 Fe N7 Ni O7 P3 S'
_chemical_formula_weight         1195.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   21.3910(9)
_cell_length_b                   17.3399(8)
_cell_length_c                   29.1742(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10821.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.67

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             4984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.812
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
156938 Corrected reflections written to file asb621s.hkl 
Estimated minimum and maximum transmission:  0.6779  0.7458 
The ratio(0.9090) 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      93(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            152061
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.396
_diffrn_reflns_theta_max         28.720
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             27950
_reflns_number_gt                21063
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       '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          
; 
An orange crystal of approximate dimensions 0.258 x 0.099 x 0.086 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 (180 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. 
The diffraction symmetry was mmm and the systematic absences were consistent 
with the orthorhombic space groups Pbcm and Pca21.  It was later determined that 
space group Pca21 was 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 hydroxide 
hydrogen atoms (H1 and H8) 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.  There were two molecules of 
the formula-unit present (Z = 4).  Disordered atoms were included as 
isotropic atoms using multiple components with partial site-occupancy 
factors. 
  
Least-squares analysis yielded wR2 = 0.0988 and Goof = 1.010 for 1356 
variables refined against 27950 data (0.74 Å), R1 = 0.0532 for those 
21063 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. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+8.3974P] 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 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.245(12)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         27950
_refine_ls_number_parameters     1356
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form 
_vrf_PLAT201_asb621              
; 
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          6 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
Ni1 Ni 0.94352(3) 0.91215(4) 1.21014(2) 0.01027(15) Uani 1 1 d . . . . .
Fe1 Fe 0.89305(3) 0.96808(4) 1.10356(3) 0.01002(15) Uani 1 1 d . . . . .
P1 P 0.95095(6) 1.14305(8) 1.09757(5) 0.0132(3) Uani 1 1 d . . . . .
P2 P 0.96200(7) 0.80582(8) 1.11161(5) 0.0164(3) Uani 1 1 d . . . . .
P3 P 0.79060(6) 0.92978(8) 1.17929(5) 0.0116(3) Uani 1 1 d . . . . .
O1 O 0.93894(17) 0.9857(2) 1.15803(13) 0.0138(8) Uani 1 1 d D . . . .
H1 H 0.942(3) 1.0327(9) 1.1660(18) 0.014(16) Uiso 1 1 d D . . . .
O2 O 0.96307(18) 1.1363(2) 1.14802(13) 0.0176(9) Uani 1 1 d . . . . .
O3 O 0.96099(18) 0.8268(2) 1.16136(13) 0.0156(8) Uani 1 1 d . . . . .
O4 O 0.84573(16) 0.9030(2) 1.20674(13) 0.0123(8) Uani 1 1 d . . . . .
N1 N 0.8422(2) 0.9584(2) 1.03718(15) 0.0135(10) Uani 1 1 d . . . . .
N2 N 0.9106(2) 1.0720(3) 1.07571(15) 0.0131(10) Uani 1 1 d . . . . .
N3 N 0.9298(2) 0.8701(3) 1.07906(16) 0.0168(10) Uani 1 1 d . . . . .
N4 N 0.8066(2) 0.9468(3) 1.12596(16) 0.0143(10) Uani 1 1 d . . . . .
N5 N 1.0419(2) 0.9214(3) 1.22303(16) 0.0152(10) Uani 1 1 d . . . . .
N6 N 0.9468(2) 0.8271(3) 1.26173(17) 0.0180(11) Uani 1 1 d . . . . .
N7 N 0.9392(2) 0.9904(3) 1.26728(17) 0.0188(11) Uani 1 1 d . . . . .
C1 C 0.8858(3) 1.0881(3) 1.02932(19) 0.0159(12) Uani 1 1 d . . . . .
H1A H 0.9167 1.1184 1.0116 0.019 Uiso 1 1 calc R U . . .
H1B H 0.8469 1.1188 1.0317 0.019 Uiso 1 1 calc R U . . .
C2 C 0.8725(3) 1.0124(3) 1.00489(19) 0.0186(12) Uani 1 1 d . . . . .
H2A H 0.8447 1.0218 0.9783 0.022 Uiso 1 1 calc R U . . .
H2B H 0.9120 0.9899 0.9934 0.022 Uiso 1 1 calc R U . . .
C3 C 0.9132(3) 0.8487(3) 1.0317(2) 0.0224(14) Uani 1 1 d . . . . .
H3A H 0.9149 0.7920 1.0281 0.027 Uiso 1 1 calc R U . . .
H3B H 0.9432 0.8721 1.0099 0.027 Uiso 1 1 calc R U . . .
C4 C 0.8479(3) 0.8773(3) 1.0216(2) 0.0229(14) Uani 1 1 d . . . . .
H4A H 0.8396 0.8740 0.9883 0.028 Uiso 1 1 calc R U . . .
H4B H 0.8169 0.8447 1.0377 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7557(3) 0.9435(4) 1.09182(19) 0.0205(13) Uani 1 1 d . . . . .
H5A H 0.7184 0.9707 1.1037 0.025 Uiso 1 1 calc R U . . .
H5B H 0.7441 0.8892 1.0859 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7774(3) 0.9811(3) 1.0479(2) 0.0204(13) Uani 1 1 d . . . . .
H6A H 0.7495 0.9656 1.0225 0.025 Uiso 1 1 calc R U . . .
H6B H 0.7750 1.0379 1.0511 0.025 Uiso 1 1 calc R U . . .
C7 C 0.9055(2) 1.2298(3) 1.08628(19) 0.0130(11) Uani 1 1 d . . . . .
C8 C 0.8592(3) 1.2467(3) 1.1181(2) 0.0182(12) Uani 1 1 d . . . . .
H8A H 0.8553 1.2161 1.1449 0.022 Uiso 1 1 calc R U . . .
C9 C 0.8186(3) 1.3080(3) 1.1109(2) 0.0213(13) Uani 1 1 d . . . . .
H9 H 0.7872 1.3191 1.1329 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8236(3) 1.3530(3) 1.0719(2) 0.0218(13) Uani 1 1 d . . . . .
H10 H 0.7958 1.3949 1.0671 0.026 Uiso 1 1 calc R U . . .
C11 C 0.8693(3) 1.3364(3) 1.0403(2) 0.0218(13) Uani 1 1 d . . . . .
H11 H 0.8726 1.3668 1.0133 0.026 Uiso 1 1 calc R U . . .
C12 C 0.9108(3) 1.2756(3) 1.0472(2) 0.0194(12) Uani 1 1 d . . . . .
H12 H 0.9426 1.2654 1.0254 0.023 Uiso 1 1 calc R U . . .
C13 C 1.0240(3) 1.1493(3) 1.06609(19) 0.0175(12) Uani 1 1 d . . . . .
C14 C 1.0591(3) 1.2160(4) 1.0635(2) 0.0264(14) Uani 1 1 d . . . . .
H14 H 1.0440 1.2624 1.0769 0.032 Uiso 1 1 calc R U . . .
C15 C 1.1174(3) 1.2151(4) 1.0410(2) 0.0321(17) Uani 1 1 d . . . . .
H15 H 1.1411 1.2612 1.0385 0.039 Uiso 1 1 calc R U . . .
C16 C 1.1400(3) 1.1473(4) 1.0226(2) 0.0343(17) Uani 1 1 d . . . . .
H16 H 1.1792 1.1469 1.0072 0.041 Uiso 1 1 calc R U . . .
C17 C 1.1062(3) 1.0810(5) 1.0265(2) 0.0336(17) Uani 1 1 d . . . . .
H17 H 1.1226 1.0342 1.0145 0.040 Uiso 1 1 calc R U . . .
C18 C 1.0482(3) 1.0811(4) 1.0477(2) 0.0238(14) Uani 1 1 d . . . . .
H18 H 1.0248 1.0347 1.0498 0.029 Uiso 1 1 calc R U . . .
C19 C 1.0423(3) 0.7912(4) 1.0931(2) 0.0228(14) Uani 1 1 d . . . . .
C20 C 1.0668(3) 0.8339(4) 1.0569(2) 0.0361(17) Uani 1 1 d . . . . .
H20 H 1.0404 0.8682 1.0406 0.043 Uiso 1 1 calc R U . . .
C21 C 1.1289(3) 0.8271(6) 1.0442(3) 0.055(3) Uani 1 1 d . . . . .
H21 H 1.1449 0.8566 1.0194 0.067 Uiso 1 1 calc R U . . .
C22 C 1.1673(4) 0.7774(5) 1.0679(3) 0.054(2) Uani 1 1 d . . . . .
H22 H 1.2101 0.7729 1.0594 0.065 Uiso 1 1 calc R U . . .
C23 C 1.1446(3) 0.7340(5) 1.1038(3) 0.044(2) Uani 1 1 d . . . . .
H23 H 1.1714 0.6998 1.1198 0.053 Uiso 1 1 calc R U . . .
C24 C 1.0819(3) 0.7406(4) 1.1164(2) 0.0310(16) Uani 1 1 d . . . . .
H24 H 1.0660 0.7104 1.1409 0.037 Uiso 1 1 calc R U . . .
C25 C 0.9196(3) 0.7160(3) 1.1045(2) 0.0190(12) Uani 1 1 d . . . . .
C26 C 0.9472(3) 0.6435(3) 1.0988(2) 0.0252(14) Uani 1 1 d . . . . .
H26 H 0.9913 0.6389 1.0964 0.030 Uiso 1 1 calc R U . . .
C27 C 0.9096(4) 0.5784(4) 1.0965(2) 0.0327(17) Uani 1 1 d . . . . .
H27 H 0.9284 0.5292 1.0929 0.039 Uiso 1 1 calc R U . . .
C28 C 0.8453(4) 0.5838(4) 1.0993(2) 0.0363(18) Uani 1 1 d . . . . .
H28 H 0.8203 0.5386 1.0977 0.044 Uiso 1 1 calc R U . . .
C29 C 0.8177(3) 0.6551(4) 1.1043(3) 0.0381(17) Uani 1 1 d . . . . .
H29 H 0.7735 0.6594 1.1056 0.046 Uiso 1 1 calc R U . . .
C30 C 0.8548(3) 0.7204(3) 1.1073(2) 0.0276(15) Uani 1 1 d . . . . .
H30 H 0.8355 0.7693 1.1113 0.033 Uiso 1 1 calc R U . . .
C31 C 0.7286(2) 0.8593(3) 1.18254(18) 0.0133(11) Uani 1 1 d . . . . .
C32 C 0.7439(3) 0.7819(3) 1.1883(2) 0.0195(13) Uani 1 1 d . . . . .
H32 H 0.7863 0.7672 1.1927 0.023 Uiso 1 1 calc R U . . .
C33 C 0.6972(3) 0.7261(3) 1.1875(2) 0.0271(15) Uani 1 1 d . . . . .
H33 H 0.7078 0.6731 1.1907 0.032 Uiso 1 1 calc R U . . .
C34 C 0.6355(3) 0.7473(3) 1.1820(2) 0.0246(14) Uani 1 1 d . . . . .
H34 H 0.6038 0.7089 1.1818 0.030 Uiso 1 1 calc R U . . .
C35 C 0.6194(3) 0.8234(3) 1.1767(2) 0.0218(13) Uani 1 1 d . . . . .
H35 H 0.5768 0.8375 1.1729 0.026 Uiso 1 1 calc R U . . .
C36 C 0.6657(2) 0.8797(3) 1.1770(2) 0.0176(12) Uani 1 1 d . . . . .
H36 H 0.6546 0.9324 1.1734 0.021 Uiso 1 1 calc R U . . .
C37 C 0.7594(2) 1.0172(3) 1.20493(19) 0.0133(11) Uani 1 1 d . . . . .
C38 C 0.7381(2) 1.0155(3) 1.2499(2) 0.0166(12) Uani 1 1 d . . . . .
H38 H 0.7332 0.9674 1.2651 0.020 Uiso 1 1 calc R U . . .
C39 C 0.7240(2) 1.0835(3) 1.2730(2) 0.0203(13) Uani 1 1 d . . . . .
H39 H 0.7102 1.0822 1.3040 0.024 Uiso 1 1 calc R U . . .
C40 C 0.7303(3) 1.1530(3) 1.2504(2) 0.0234(14) Uani 1 1 d . . . . .
H40 H 0.7216 1.1997 1.2661 0.028 Uiso 1 1 calc R U . . .
C41 C 0.7490(3) 1.1555(3) 1.2052(2) 0.0219(14) Uani 1 1 d . . . . .
H41 H 0.7517 1.2036 1.1898 0.026 Uiso 1 1 calc R U . . .
C42 C 0.7639(2) 1.0874(3) 1.1820(2) 0.0168(12) Uani 1 1 d . . . . .
H42 H 0.7771 1.0891 1.1509 0.020 Uiso 1 1 calc R U . . .
C43 C 1.0805(3) 0.9206(4) 1.1815(2) 0.0231(14) Uani 1 1 d . . . . .
H43A H 1.0818 0.8682 1.1690 0.035 Uiso 1 1 calc R U . . .
H43B H 1.1230 0.9374 1.1891 0.035 Uiso 1 1 calc R U . . .
H43C H 1.0624 0.9556 1.1587 0.035 Uiso 1 1 calc R U . . .
C44 C 1.0591(3) 0.8573(4) 1.2548(3) 0.0296(16) Uani 1 1 d . . . . .
H44A H 1.0989 0.8340 1.2443 0.036 Uiso 1 1 calc R U . . .
H44B H 1.0661 0.8788 1.2858 0.036 Uiso 1 1 calc R U . . .
C45 C 1.0114(3) 0.7965(4) 1.2577(3) 0.0330(17) Uani 1 1 d . . . . .
H45A H 1.0204 0.7636 1.2847 0.040 Uiso 1 1 calc R U . . .
H45B H 1.0141 0.7636 1.2300 0.040 Uiso 1 1 calc R U . . .
C46 C 0.9029(3) 0.7627(3) 1.2528(2) 0.0206(13) Uani 1 1 d . . . . .
H46A H 0.8598 0.7814 1.2555 0.031 Uiso 1 1 calc R U . . .
H46B H 0.9099 0.7216 1.2753 0.031 Uiso 1 1 calc R U . . .
H46C H 0.9098 0.7426 1.2219 0.031 Uiso 1 1 calc R U . . .
C47 C 0.9338(3) 0.8630(4) 1.3063(2) 0.0283(16) Uani 1 1 d . . . . .
H47A H 0.9733 0.8666 1.3238 0.034 Uiso 1 1 calc R U . . .
H47B H 0.9049 0.8294 1.3237 0.034 Uiso 1 1 calc R U . . .
C48 C 0.9061(3) 0.9407(4) 1.3027(2) 0.0321(16) Uani 1 1 d . . . . .
H48A H 0.9084 0.9664 1.3330 0.038 Uiso 1 1 calc R U . . .
H48B H 0.8614 0.9359 1.2943 0.038 Uiso 1 1 calc R U . . .
C49 C 0.9014(3) 1.0596(3) 1.2592(2) 0.0204(13) Uani 1 1 d . . . . .
H49A H 0.8589 1.0444 1.2504 0.031 Uiso 1 1 calc R U . . .
H49B H 0.9202 1.0901 1.2345 0.031 Uiso 1 1 calc R U . . .
H49C H 0.8998 1.0905 1.2873 0.031 Uiso 1 1 calc R U . . .
C50 C 1.0023(3) 1.0113(4) 1.2822(3) 0.0377(18) Uani 1 1 d . . . . .
H50A H 1.0136 0.9804 1.3095 0.045 Uiso 1 1 calc R U . . .
H50B H 1.0030 1.0664 1.2911 0.045 Uiso 1 1 calc R U . . .
C51 C 1.0487(3) 0.9978(4) 1.2457(2) 0.0275(15) Uani 1 1 d . . . . .
H51A H 1.0912 1.0016 1.2590 0.033 Uiso 1 1 calc R U . . .
H51B H 1.0445 1.0388 1.2223 0.033 Uiso 1 1 calc R U . . .
Ni2 Ni 0.94212(3) 1.41302(4) 1.28953(2) 0.01132(15) Uani 1 1 d . . . . .
Fe2 Fe 0.99430(3) 1.47555(4) 1.39373(3) 0.00998(15) Uani 1 1 d . . . . .
P4 P 0.93249(6) 1.64902(8) 1.39716(5) 0.0126(3) Uani 1 1 d . . . . .
P5 P 0.92962(6) 1.31058(8) 1.39015(5) 0.0140(3) Uani 1 1 d . . . . .
P6 P 1.09558(6) 1.43227(8) 1.31651(5) 0.0101(3) Uani 1 1 d . . . . .
O8 O 0.94728(17) 1.4890(2) 1.33983(13) 0.0144(9) Uani 1 1 d D . . . .
H8 H 0.935(3) 1.5356(11) 1.339(2) 0.04(2) Uiso 1 1 d D . . . .
O9 O 0.91847(18) 1.6361(2) 1.34739(13) 0.0167(8) Uani 1 1 d . . . . .
O10 O 0.92976(17) 1.3278(2) 1.33960(13) 0.0148(8) Uani 1 1 d . . . . .
O11 O 1.03895(16) 1.4044(2) 1.29071(13) 0.0124(8) Uani 1 1 d . . . . .
N8 N 1.0490(2) 1.4716(2) 1.45837(15) 0.0135(10) Uani 1 1 d . . . . .
N9 N 0.9721(2) 1.5790(3) 1.42122(15) 0.0137(10) Uani 1 1 d . . . . .
N10 N 0.9616(2) 1.3777(3) 1.42055(16) 0.0161(10) Uani 1 1 d . . . . .
N11 N 1.0811(2) 1.4566(3) 1.36915(15) 0.0127(9) Uani 1 1 d . . . . .
N12 N 0.8431(2) 1.4218(3) 1.27950(17) 0.0197(11) Uani 1 1 d . . . . .
N13 N 0.9366(2) 1.3283(3) 1.23806(15) 0.0140(10) Uani 1 1 d . . . . .
N14 N 0.9435(2) 1.4919(3) 1.23224(17) 0.0202(12) Uani 1 1 d . . . . .
C53 C 0.9985(3) 1.5981(3) 1.4665(2) 0.0174(13) Uani 1 1 d . . . . .
H53A H 0.9672 1.6263 1.4850 0.021 Uiso 1 1 calc R U . . .
H53B H 1.0356 1.6317 1.4627 0.021 Uiso 1 1 calc R U . . .
C54 C 1.0171(3) 1.5243(3) 1.49072(19) 0.0156(12) Uani 1 1 d . . . . .
H54A H 1.0453 1.5364 1.5166 0.019 Uiso 1 1 calc R U . . .
H54B H 0.9793 1.4988 1.5032 0.019 Uiso 1 1 calc R U . . .
C55 C 0.9820(3) 1.3596(3) 1.4681(2) 0.0227(14) Uani 1 1 d . . . . .
H55A H 0.9816 1.3031 1.4731 0.027 Uiso 1 1 calc R U . . .
H55B H 0.9533 1.3838 1.4905 0.027 Uiso 1 1 calc R U . . .
C56 C 1.0476(3) 1.3907(3) 1.4743(2) 0.0208(13) Uani 1 1 d . . . . .
H56A H 1.0597 1.3881 1.5070 0.025 Uiso 1 1 calc R U . . .
H56B H 1.0776 1.3594 1.4564 0.025 Uiso 1 1 calc R U . . .
C57 C 1.1340(2) 1.4581(3) 1.40182(19) 0.0173(12) Uani 1 1 d . . . . .
H57A H 1.1697 1.4865 1.3883 0.021 Uiso 1 1 calc R U . . .
H57B H 1.1477 1.4049 1.4088 0.021 Uiso 1 1 calc R U . . .
C58 C 1.1120(3) 1.4984(3) 1.44590(19) 0.0170(12) Uani 1 1 d . . . . .
H58A H 1.1415 1.4869 1.4711 0.020 Uiso 1 1 calc R U . . .
H58B H 1.1114 1.5549 1.4411 0.020 Uiso 1 1 calc R U . . .
C59 C 0.9802(3) 1.7355(3) 1.40324(18) 0.0130(11) Uani 1 1 d . . . . .
C60 C 1.0364(3) 1.7344(3) 1.3789(2) 0.0197(13) Uani 1 1 d . . . . .
H60 H 1.0466 1.6906 1.3608 0.024 Uiso 1 1 calc R U . . .
C61 C 1.0774(3) 1.7960(3) 1.3808(2) 0.0222(14) Uani 1 1 d . . . . .
H61 H 1.1156 1.7941 1.3642 0.027 Uiso 1 1 calc R U . . .
C62 C 1.0629(3) 1.8604(3) 1.40679(19) 0.0203(13) Uani 1 1 d . . . . .
H62 H 1.0906 1.9031 1.4078 0.024 Uiso 1 1 calc R U . . .
C63 C 1.0074(3) 1.8617(3) 1.43127(19) 0.0208(13) Uani 1 1 d . . . . .
H63 H 0.9972 1.9055 1.4493 0.025 Uiso 1 1 calc R U . . .
C64 C 0.9664(3) 1.7995(3) 1.42978(18) 0.0152(11) Uani 1 1 d . . . . .
H64 H 0.9287 1.8009 1.4470 0.018 Uiso 1 1 calc R U . . .
C65 C 0.8602(3) 1.6644(3) 1.4282(2) 0.0190(13) Uani 1 1 d . . . . .
C66 C 0.8231(3) 1.7291(4) 1.4194(2) 0.0238(14) Uani 1 1 d . . . . .
H66 H 0.8375 1.7678 1.3989 0.029 Uiso 1 1 calc R U . . .
C67 C 0.7650(3) 1.7368(4) 1.4405(2) 0.0342(17) Uani 1 1 d . . . . .
H67 H 0.7399 1.7808 1.4345 0.041 Uiso 1 1 calc R U . . .
C68 C 0.7438(3) 1.6805(4) 1.4703(3) 0.0385(19) Uani 1 1 d . . . . .
H68 H 0.7041 1.6857 1.4845 0.046 Uiso 1 1 calc R U . . .
C69 C 0.7808(3) 1.6162(4) 1.4796(3) 0.0360(18) Uani 1 1 d . . . . .
H69 H 0.7665 1.5781 1.5005 0.043 Uiso 1 1 calc R U . . .
C70 C 0.8382(3) 1.6078(3) 1.4584(2) 0.0235(14) Uani 1 1 d . . . . .
H70 H 0.8628 1.5633 1.4644 0.028 Uiso 1 1 calc R U . . .
C71 C 0.8507(3) 1.2933(3) 1.4097(2) 0.0188(13) Uani 1 1 d . . . . .
C72 C 0.8259(3) 1.3375(4) 1.4454(2) 0.0275(15) Uani 1 1 d . . . . .
H72 H 0.8507 1.3758 1.4599 0.033 Uiso 1 1 calc R U . . .
C73 C 0.7645(3) 1.3250(4) 1.4596(3) 0.0396(18) Uani 1 1 d . . . . .
H73 H 0.7474 1.3553 1.4837 0.048 Uiso 1 1 calc R U . . .
C74 C 0.7282(3) 1.2689(4) 1.4389(3) 0.0394(19) Uani 1 1 d . . . . .
H74 H 0.6865 1.2607 1.4489 0.047 Uiso 1 1 calc R U . . .
C75 C 0.7523(3) 1.2249(4) 1.4036(2) 0.0305(16) Uani 1 1 d . . . . .
H75 H 0.7273 1.1863 1.3895 0.037 Uiso 1 1 calc R U . . .
C76 C 0.8133(3) 1.2375(3) 1.3890(2) 0.0217(13) Uani 1 1 d . . . . .
H76 H 0.8297 1.2076 1.3645 0.026 Uiso 1 1 calc R U . . .
C77 C 0.9726(3) 1.2219(3) 1.4000(2) 0.0163(12) Uani 1 1 d . . . . .
C78 C 0.9469(3) 1.1532(3) 1.4158(2) 0.0212(13) Uani 1 1 d . . . . .
H78 H 0.9040 1.1509 1.4242 0.025 Uiso 1 1 calc R U . . .
C79 C 0.9846(3) 1.0874(3) 1.4192(2) 0.0267(15) Uani 1 1 d . . . . .
H79 H 0.9667 1.0404 1.4295 0.032 Uiso 1 1 calc R U . . .
C80 C 1.0463(3) 1.0892(4) 1.4082(2) 0.0257(15) Uani 1 1 d . . . . .
H80 H 1.0711 1.0439 1.4107 0.031 Uiso 1 1 calc R U . . .
C81 C 1.0733(3) 1.1585(3) 1.3930(2) 0.0287(14) Uani 1 1 d . . . . .
H81 H 1.1165 1.1607 1.3855 0.034 Uiso 1 1 calc R U . . .
C82 C 1.0361(3) 1.2240(3) 1.3890(2) 0.0247(14) Uani 1 1 d . . . . .
H82 H 1.0543 1.2709 1.3787 0.030 Uiso 1 1 calc R U . . .
C83 C 1.1555(2) 1.3596(3) 1.31349(18) 0.0102(11) Uani 1 1 d . . . . .
C84 C 1.1388(3) 1.2831(3) 1.30619(19) 0.0163(12) Uani 1 1 d . . . . .
H84 H 1.0960 1.2703 1.3017 0.020 Uiso 1 1 calc R U . . .
C85 C 1.1837(3) 1.2249(3) 1.3054(2) 0.0194(13) Uani 1 1 d . . . . .
H85 H 1.1716 1.1727 1.3010 0.023 Uiso 1 1 calc R U . . .
C86 C 1.2461(3) 1.2437(3) 1.3111(2) 0.0195(12) Uani 1 1 d . . . . .
H86 H 1.2768 1.2041 1.3107 0.023 Uiso 1 1 calc R U . . .
C87 C 1.2643(3) 1.3199(3) 1.3173(2) 0.0180(12) Uani 1 1 d . . . . .
H87 H 1.3073 1.3326 1.3206 0.022 Uiso 1 1 calc R U . . .
C88 C 1.2189(2) 1.3775(3) 1.31876(19) 0.0153(11) Uani 1 1 d . . . . .
H88 H 1.2312 1.4296 1.3234 0.018 Uiso 1 1 calc R U . . .
C89 C 1.1281(2) 1.5155(3) 1.28709(19) 0.0111(11) Uani 1 1 d . . . . .
C90 C 1.1486(2) 1.5082(3) 1.24128(19) 0.0137(12) Uani 1 1 d . . . . .
H90 H 1.1531 1.4586 1.2279 0.016 Uiso 1 1 calc R U . . .
C91 C 1.1623(2) 1.5734(3) 1.21601(19) 0.0173(12) Uani 1 1 d . . . . .
H91 H 1.1755 1.5685 1.1851 0.021 Uiso 1 1 calc R U . . .
C92 C 1.1568(2) 1.6459(3) 1.2356(2) 0.0178(12) Uani 1 1 d . . . . .
H92 H 1.1651 1.6905 1.2177 0.021 Uiso 1 1 calc R U . . .
C93 C 1.1395(3) 1.6537(3) 1.2809(2) 0.0181(13) Uani 1 1 d . . . . .
H93 H 1.1375 1.7033 1.2945 0.022 Uiso 1 1 calc R U . . .
C94 C 1.1250(2) 1.5883(3) 1.30648(19) 0.0143(11) Uani 1 1 d . . . . .
H94 H 1.1128 1.5937 1.3376 0.017 Uiso 1 1 calc R U . . .
C95 C 0.8079(3) 1.4244(4) 1.3223(2) 0.0322(17) Uani 1 1 d . . . . .
H95A H 0.8155 1.3770 1.3398 0.048 Uiso 1 1 calc R U . . .
H95B H 0.7632 1.4290 1.3156 0.048 Uiso 1 1 calc R U . . .
H95C H 0.8215 1.4690 1.3404 0.048 Uiso 1 1 calc R U . . .
C96 C 0.8248(4) 1.3612(5) 1.2447(3) 0.0194(19) Uiso 0.66 1 d . . P A 1
H96A H 0.8213 1.3852 1.2140 0.023 Uiso 0.66 1 calc R U P A 1
H96B H 0.7835 1.3394 1.2529 0.023 Uiso 0.66 1 calc R U P A 1
C96B C 0.8268(8) 1.3353(9) 1.2706(6) 0.017(3) Uiso 0.34 1 d . . P A 2
H96C H 0.8367 1.3033 1.2978 0.020 Uiso 0.34 1 calc R U P A 2
H96D H 0.7820 1.3291 1.2630 0.020 Uiso 0.34 1 calc R U P A 2
C97 C 0.8730(4) 1.2973(5) 1.2432(3) 0.016(2) Uiso 0.7 1 d . . P A 1
H97A H 0.8705 1.2667 1.2718 0.019 Uiso 0.7 1 calc R U P A 1
H97B H 0.8637 1.2625 1.2172 0.019 Uiso 0.7 1 calc R U P A 1
C97B C 0.8679(9) 1.3135(12) 1.2301(7) 0.013(5) Uiso 0.3 1 d . . P A 2
H97C H 0.8619 1.2580 1.2233 0.016 Uiso 0.3 1 calc R U P A 2
H97D H 0.8542 1.3431 1.2029 0.016 Uiso 0.3 1 calc R U P A 2
C98 C 0.9794(3) 1.2626(3) 1.2457(2) 0.0270(15) Uani 1 1 d . . . . .
H98A H 1.0227 1.2808 1.2449 0.040 Uiso 1 1 calc R U . . .
H98B H 0.9731 1.2240 1.2216 0.040 Uiso 1 1 calc R U . . .
H98C H 0.9707 1.2394 1.2757 0.040 Uiso 1 1 calc R U . . .
C99 C 0.9481(5) 1.3650(5) 1.1924(3) 0.018(2) Uiso 0.73 1 d . . P A 1
H99A H 0.9078 1.3710 1.1762 0.022 Uiso 0.73 1 calc R U P A 1
H99B H 0.9749 1.3306 1.1738 0.022 Uiso 0.73 1 calc R U P A 1
C99B C 0.9671(13) 1.3694(15) 1.1998(9) 0.023(6) Uiso 0.27 1 d . . P A 2
H99C H 0.9626 1.3384 1.1715 0.027 Uiso 0.27 1 calc R U P A 2
H99D H 1.0123 1.3745 1.2064 0.027 Uiso 0.27 1 calc R U P A 2
C100 C 0.9395(7) 1.4495(8) 1.1917(5) 0.012(3) Uiso 0.35 1 d . . P A 2
H10A H 0.9628 1.4761 1.1670 0.014 Uiso 0.35 1 calc R U P A 2
H10B H 0.8952 1.4449 1.1821 0.014 Uiso 0.35 1 calc R U P A 2
C101 C 0.9836(3) 1.5598(3) 1.2383(2) 0.0209(13) Uani 1 1 d . . . . .
H10C H 1.0257 1.5432 1.2472 0.031 Uiso 1 1 calc R U . . .
H10D H 0.9661 1.5929 1.2623 0.031 Uiso 1 1 calc R U . . .
H10E H 0.9858 1.5886 1.2095 0.031 Uiso 1 1 calc R U . . .
C102 C 0.8818(4) 1.5122(5) 1.2162(3) 0.0170(18) Uiso 0.66 1 d . . P A 1
H10F H 0.8695 1.4784 1.1904 0.020 Uiso 0.66 1 calc R U P A 1
H10G H 0.8813 1.5664 1.2054 0.020 Uiso 0.66 1 calc R U P A 1
C103 C 0.8371(4) 1.5020(6) 1.2561(3) 0.016(2) Uiso 0.65 1 d . . P A 1
H10H H 0.7937 1.5086 1.2449 0.019 Uiso 0.65 1 calc R U P A 1
H10I H 0.8452 1.5427 1.2791 0.019 Uiso 0.65 1 calc R U P A 1
C105 C 0.9789(4) 1.4424(5) 1.1963(3) 0.0119(17) Uiso 0.65 1 d . . P A 1
H10J H 0.9783 1.4687 1.1661 0.014 Uiso 0.65 1 calc R U P A 1
H10K H 1.0231 1.4359 1.2058 0.014 Uiso 0.65 1 calc R U P A 1
C106 C 0.8746(7) 1.5310(9) 1.2422(6) 0.015(3) Uiso 0.34 1 d . . P A 2
H10L H 0.8778 1.5649 1.2694 0.018 Uiso 0.34 1 calc R U P A 2
H10M H 0.8629 1.5636 1.2157 0.018 Uiso 0.34 1 calc R U P A 2
C107 C 0.8237(7) 1.4732(10) 1.2503(6) 0.014(3) Uiso 0.35 1 d . . P A 2
H10N H 0.7861 1.4994 1.2625 0.017 Uiso 0.35 1 calc R U P A 2
H10O H 0.8123 1.4478 1.2211 0.017 Uiso 0.35 1 calc R U P A 2
S1 S 0.73109(6) 0.96924(8) 1.38903(5) 0.0197(3) Uani 1 1 d . . . . .
F1 F 0.82865(16) 1.05706(18) 1.37560(13) 0.0287(8) Uani 1 1 d . . . . .
F2 F 0.80096(18) 1.0490(2) 1.44648(12) 0.0374(10) Uani 1 1 d . . . . .
F3 F 0.84841(17) 0.9540(2) 1.41395(13) 0.0368(9) Uani 1 1 d . . . . .
O5 O 0.69163(19) 1.0364(2) 1.38527(16) 0.0324(11) Uani 1 1 d . . . . .
O6 O 0.7153(2) 0.9188(2) 1.42650(16) 0.0389(12) Uani 1 1 d . . . . .
O7 O 0.7467(2) 0.9320(2) 1.34657(14) 0.0274(10) Uani 1 1 d . . . . .
C52 C 0.8057(3) 1.0097(3) 1.4073(2) 0.0231(13) Uani 1 1 d . . . . .
S2 S 1.13691(9) 1.53012(12) 1.08222(7) 0.0258(4) Uiso 0.8 1 d . . P B 1
S2B S 1.1643(4) 1.4897(5) 1.0763(3) 0.0279(18) Uiso 0.2 1 d . . P B 2
F4 F 1.1141(2) 1.4248(2) 1.14404(14) 0.0482(11) Uani 1 1 d . . . . .
F5 F 1.0616(2) 1.4123(3) 1.08241(17) 0.0714(16) Uani 1 1 d . . . . .
F6 F 1.1611(3) 1.3809(3) 1.08211(19) 0.0407(14) Uiso 0.75 1 d . . P B 1
F6B F 1.0660(8) 1.5446(10) 1.1231(6) 0.046(4) Uiso 0.25 1 d . . P B 2
O12 O 1.19811(19) 1.5413(3) 1.10270(17) 0.0346(11) Uani 1 1 d . . . . .
O13 O 1.1353(3) 1.5301(3) 1.03411(17) 0.0522(15) Uani 1 1 d . . . . .
O14 O 1.0873(3) 1.5703(4) 1.1055(3) 0.0425(17) Uiso 0.75 1 d . . P B 1
O14B O 1.1861(8) 1.4053(10) 1.0756(6) 0.024(4) Uiso 0.25 1 d . . P B 2
C104 C 1.0904(13) 1.4742(16) 1.1102(10) 0.026(6) Uiso 0.22 1 d . . P B 2
C108 C 1.1195(4) 1.4310(5) 1.0978(3) 0.0259(17) Uiso 0.78 1 d . . P B 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
Ni1 O1 1.987(4) . ?
Ni1 O3 2.087(4) . ?
Ni1 O4 2.100(4) . ?
Ni1 N6 2.109(5) . ?
Ni1 N5 2.144(4) . ?
Ni1 N7 2.152(5) . ?
Ni1 Fe1 3.4311(10) . ?
Fe1 O1 1.893(4) . ?
Fe1 N4 1.997(4) . ?
Fe1 N3 2.004(5) . ?
Fe1 N2 2.012(4) . ?
Fe1 N1 2.228(5) . ?
P1 O2 1.499(4) . ?
P1 N2 1.634(5) . ?
P1 C13 1.815(6) . ?
P1 C7 1.820(6) . ?
P2 O3 1.497(4) . ?
P2 N3 1.618(5) . ?
P2 C25 1.814(6) . ?
P2 C19 1.819(6) . ?
P3 O4 1.499(4) . ?
P3 N4 1.620(5) . ?
P3 C31 1.806(5) . ?
P3 C37 1.818(5) . ?
N1 C6 1.475(7) . ?
N1 C2 1.479(7) . ?
N1 C4 1.484(7) . ?
N2 C1 1.480(7) . ?
N3 C3 1.475(7) . ?
N4 C5 1.476(7) . ?
N5 C43 1.465(7) . ?
N5 C51 1.486(8) . ?
N5 C44 1.494(7) . ?
N6 C47 1.467(8) . ?
N6 C46 1.482(7) . ?
N6 C45 1.485(7) . ?
N7 C50 1.463(7) . ?
N7 C49 1.465(7) . ?
N7 C48 1.521(8) . ?
C1 C2 1.520(7) . ?
C3 C4 1.510(8) . ?
C5 C6 1.509(8) . ?
C7 C8 1.389(8) . ?
C7 C12 1.393(7) . ?
C8 C9 1.389(8) . ?
C9 C10 1.382(8) . ?
C10 C11 1.375(8) . ?
C11 C12 1.394(8) . ?
C13 C14 1.382(8) . ?
C13 C18 1.397(8) . ?
C14 C15 1.409(9) . ?
C15 C16 1.380(10) . ?
C16 C17 1.363(10) . ?
C17 C18 1.388(8) . ?
C19 C20 1.392(9) . ?
C19 C24 1.395(9) . ?
C20 C21 1.383(9) . ?
C21 C22 1.378(11) . ?
C22 C23 1.377(11) . ?
C23 C24 1.395(9) . ?
C25 C30 1.391(9) . ?
C25 C26 1.399(8) . ?
C26 C27 1.389(9) . ?
C27 C28 1.380(10) . ?
C28 C29 1.378(9) . ?
C29 C30 1.385(8) . ?
C31 C32 1.391(7) . ?
C31 C36 1.401(7) . ?
C32 C33 1.392(8) . ?
C33 C34 1.380(9) . ?
C34 C35 1.371(8) . ?
C35 C36 1.391(8) . ?
C37 C38 1.390(8) . ?
C37 C42 1.392(7) . ?
C38 C39 1.391(8) . ?
C39 C40 1.380(8) . ?
C40 C41 1.378(9) . ?
C41 C42 1.397(8) . ?
C44 C45 1.469(9) . ?
C47 C48 1.476(9) . ?
C50 C51 1.475(9) . ?
Ni2 O8 1.975(4) . ?
Ni2 O11 2.077(4) . ?
Ni2 O10 2.095(4) . ?
Ni2 N13 2.103(5) . ?
Ni2 N12 2.143(5) . ?
Ni2 N14 2.160(5) . ?
Ni2 Fe2 3.4150(11) . ?
Fe2 O8 1.881(4) . ?
Fe2 N10 1.995(5) . ?
Fe2 N11 2.017(5) . ?
Fe2 N9 2.021(4) . ?
Fe2 N8 2.220(4) . ?
P4 O9 1.500(4) . ?
P4 N9 1.638(5) . ?
P4 C65 1.813(6) . ?
P4 C59 1.823(6) . ?
P5 O10 1.504(4) . ?
P5 N10 1.615(5) . ?
P5 C71 1.807(6) . ?
P5 C77 1.815(6) . ?
P6 O11 1.506(4) . ?
P6 N11 1.623(5) . ?
P6 C83 1.800(5) . ?
P6 C89 1.817(5) . ?
N8 C58 1.470(7) . ?
N8 C56 1.479(7) . ?
N8 C54 1.480(7) . ?
N9 C53 1.475(7) . ?
N10 C55 1.487(7) . ?
N11 C57 1.479(7) . ?
N12 C107 1.300(16) . ?
N12 C95 1.460(8) . ?
N12 C96 1.513(10) . ?
N12 C103 1.555(11) . ?
N12 C96B 1.561(16) . ?
N13 C97 1.472(10) . ?
N13 C99B 1.48(3) . ?
N13 C98 1.478(7) . ?
N13 C99 1.497(10) . ?
N13 C97B 1.51(2) . ?
N14 C100 1.396(15) . ?
N14 C102 1.444(9) . ?
N14 C101 1.467(7) . ?
N14 C105 1.553(9) . ?
N14 C106 1.649(17) . ?
C53 C54 1.515(7) . ?
C55 C56 1.515(8) . ?
C57 C58 1.537(8) . ?
C59 C64 1.385(7) . ?
C59 C60 1.394(8) . ?
C60 C61 1.383(8) . ?
C61 C62 1.385(8) . ?
C62 C63 1.386(8) . ?
C63 C64 1.390(8) . ?
C65 C66 1.398(8) . ?
C65 C70 1.401(8) . ?
C66 C67 1.394(9) . ?
C67 C68 1.383(10) . ?
C68 C69 1.393(10) . ?
C69 C70 1.381(8) . ?
C71 C76 1.395(8) . ?
C71 C72 1.397(8) . ?
C72 C73 1.393(9) . ?
C73 C74 1.385(10) . ?
C74 C75 1.379(9) . ?
C75 C76 1.392(8) . ?
C77 C78 1.391(8) . ?
C77 C82 1.396(8) . ?
C78 C79 1.401(8) . ?
C79 C80 1.358(9) . ?
C80 C81 1.405(9) . ?
C81 C82 1.391(8) . ?
C83 C84 1.391(7) . ?
C83 C88 1.399(7) . ?
C84 C85 1.393(8) . ?
C85 C86 1.384(8) . ?
C86 C87 1.389(8) . ?
C87 C88 1.393(7) . ?
C89 C94 1.385(7) . ?
C89 C90 1.413(8) . ?
C90 C91 1.380(7) . ?
C91 C92 1.386(8) . ?
C92 C93 1.379(8) . ?
C93 C94 1.393(8) . ?
C96 C97 1.514(12) . ?
C96B C97B 1.52(3) . ?
C99 C105 1.499(12) . ?
C99B C100 1.53(3) . ?
C102 C103 1.518(12) . ?
C106 C107 1.50(2) . ?
S1 O7 1.436(4) . ?
S1 O6 1.440(4) . ?
S1 O5 1.442(4) . ?
S1 C52 1.824(6) . ?
F1 C52 1.330(7) . ?
F2 C52 1.334(7) . ?
F3 C52 1.344(7) . ?
S2 O13 1.404(5) . ?
S2 O14 1.439(7) . ?
S2 O12 1.452(5) . ?
S2 C108 1.817(8) . ?
S2B O12 1.385(9) . ?
S2B O14B 1.536(19) . ?
S2B O13 1.546(9) . ?
S2B C104 1.88(3) . ?
F4 C108 1.358(9) . ?
F4 C104 1.40(3) . ?
F5 C108 1.356(9) . ?
F5 C104 1.48(3) . ?
F6 C108 1.325(9) . ?
F6B C104 1.38(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O3 86.71(16) . . ?
O1 Ni1 O4 87.91(15) . . ?
O3 Ni1 O4 95.30(15) . . ?
O1 Ni1 N6 175.50(19) . . ?
O3 Ni1 N6 89.13(17) . . ?
O4 Ni1 N6 90.77(16) . . ?
O1 Ni1 N5 97.72(16) . . ?
O3 Ni1 N5 89.84(17) . . ?
O4 Ni1 N5 172.60(17) . . ?
N6 Ni1 N5 83.97(17) . . ?
O1 Ni1 N7 100.70(17) . . ?
O3 Ni1 N7 169.52(17) . . ?
O4 Ni1 N7 92.40(16) . . ?
N6 Ni1 N7 83.7(2) . . ?
N5 Ni1 N7 81.87(18) . . ?
O1 Ni1 Fe1 27.09(11) . . ?
O3 Ni1 Fe1 68.84(11) . . ?
O4 Ni1 Fe1 70.45(10) . . ?
N6 Ni1 Fe1 148.76(14) . . ?
N5 Ni1 Fe1 116.52(13) . . ?
N7 Ni1 Fe1 120.69(13) . . ?
O1 Fe1 N4 103.63(18) . . ?
O1 Fe1 N3 103.47(18) . . ?
N4 Fe1 N3 108.9(2) . . ?
O1 Fe1 N2 95.60(17) . . ?
N4 Fe1 N2 118.06(19) . . ?
N3 Fe1 N2 122.8(2) . . ?
O1 Fe1 N1 174.50(17) . . ?
N4 Fe1 N1 79.50(17) . . ?
N3 Fe1 N1 79.51(17) . . ?
N2 Fe1 N1 78.91(17) . . ?
O1 Fe1 Ni1 28.56(12) . . ?
N4 Fe1 Ni1 86.72(13) . . ?
N3 Fe1 Ni1 87.71(13) . . ?
N2 Fe1 Ni1 124.09(13) . . ?
N1 Fe1 Ni1 156.93(12) . . ?
O2 P1 N2 114.6(2) . . ?
O2 P1 C13 110.6(2) . . ?
N2 P1 C13 107.6(3) . . ?
O2 P1 C7 109.6(2) . . ?
N2 P1 C7 105.7(2) . . ?
C13 P1 C7 108.6(3) . . ?
O3 P2 N3 113.3(2) . . ?
O3 P2 C25 108.2(3) . . ?
N3 P2 C25 108.2(3) . . ?
O3 P2 C19 109.6(3) . . ?
N3 P2 C19 108.9(3) . . ?
C25 P2 C19 108.6(3) . . ?
O4 P3 N4 113.8(2) . . ?
O4 P3 C31 109.8(2) . . ?
N4 P3 C31 109.2(2) . . ?
O4 P3 C37 109.1(2) . . ?
N4 P3 C37 108.7(2) . . ?
C31 P3 C37 105.9(2) . . ?
Fe1 O1 Ni1 124.3(2) . . ?
P2 O3 Ni1 146.8(2) . . ?
P3 O4 Ni1 141.7(2) . . ?
C6 N1 C2 112.2(4) . . ?
C6 N1 C4 113.4(4) . . ?
C2 N1 C4 111.7(4) . . ?
C6 N1 Fe1 104.7(3) . . ?
C2 N1 Fe1 107.0(3) . . ?
C4 N1 Fe1 107.3(3) . . ?
C1 N2 P1 113.8(3) . . ?
C1 N2 Fe1 118.1(3) . . ?
P1 N2 Fe1 128.0(3) . . ?
C3 N3 P2 118.7(4) . . ?
C3 N3 Fe1 116.9(3) . . ?
P2 N3 Fe1 122.8(3) . . ?
C5 N4 P3 119.1(4) . . ?
C5 N4 Fe1 118.0(3) . . ?
P3 N4 Fe1 122.9(2) . . ?
C43 N5 C51 108.8(5) . . ?
C43 N5 C44 111.5(5) . . ?
C51 N5 C44 111.3(5) . . ?
C43 N5 Ni1 114.0(4) . . ?
C51 N5 Ni1 103.9(3) . . ?
C44 N5 Ni1 107.1(3) . . ?
C47 N6 C46 110.8(5) . . ?
C47 N6 C45 113.4(5) . . ?
C46 N6 C45 107.9(5) . . ?
C47 N6 Ni1 109.2(4) . . ?
C46 N6 Ni1 112.4(4) . . ?
C45 N6 Ni1 103.0(4) . . ?
C50 N7 C49 110.8(5) . . ?
C50 N7 C48 111.5(5) . . ?
C49 N7 C48 108.4(5) . . ?
C50 N7 Ni1 110.3(4) . . ?
C49 N7 Ni1 114.5(4) . . ?
C48 N7 Ni1 100.9(4) . . ?
N2 C1 C2 109.4(4) . . ?
N1 C2 C1 109.3(4) . . ?
N3 C3 C4 108.9(5) . . ?
N1 C4 C3 109.2(5) . . ?
N4 C5 C6 109.2(4) . . ?
N1 C6 C5 110.7(5) . . ?
C8 C7 C12 118.9(5) . . ?
C8 C7 P1 115.7(4) . . ?
C12 C7 P1 125.2(4) . . ?
C7 C8 C9 120.4(5) . . ?
C10 C9 C8 120.6(6) . . ?
C11 C10 C9 119.3(5) . . ?
C10 C11 C12 120.9(5) . . ?
C7 C12 C11 120.0(5) . . ?
C14 C13 C18 119.1(6) . . ?
C14 C13 P1 123.0(5) . . ?
C18 C13 P1 117.5(4) . . ?
C13 C14 C15 119.7(6) . . ?
C16 C15 C14 120.2(6) . . ?
C17 C16 C15 120.0(6) . . ?
C16 C17 C18 120.6(7) . . ?
C17 C18 C13 120.3(6) . . ?
C20 C19 C24 118.4(6) . . ?
C20 C19 P2 120.4(5) . . ?
C24 C19 P2 121.1(5) . . ?
C21 C20 C19 121.3(7) . . ?
C22 C21 C20 119.5(7) . . ?
C23 C22 C21 120.8(7) . . ?
C22 C23 C24 119.7(7) . . ?
C23 C24 C19 120.4(7) . . ?
C30 C25 C26 118.5(5) . . ?
C30 C25 P2 116.4(4) . . ?
C26 C25 P2 125.0(5) . . ?
C27 C26 C25 119.5(6) . . ?
C28 C27 C26 121.3(6) . . ?
C29 C28 C27 119.6(6) . . ?
C28 C29 C30 119.7(7) . . ?
C29 C30 C25 121.5(6) . . ?
C32 C31 C36 118.9(5) . . ?
C32 C31 P3 119.1(4) . . ?
C36 C31 P3 121.9(4) . . ?
C31 C32 C33 120.0(5) . . ?
C34 C33 C32 120.2(6) . . ?
C35 C34 C33 120.6(5) . . ?
C34 C35 C36 119.8(5) . . ?
C35 C36 C31 120.4(5) . . ?
C38 C37 C42 119.7(5) . . ?
C38 C37 P3 119.4(4) . . ?
C42 C37 P3 120.4(4) . . ?
C37 C38 C39 120.7(5) . . ?
C40 C39 C38 119.1(6) . . ?
C41 C40 C39 120.9(6) . . ?
C40 C41 C42 120.2(6) . . ?
C37 C42 C41 119.3(6) . . ?
C45 C44 N5 113.6(5) . . ?
C44 C45 N6 113.2(5) . . ?
N6 C47 C48 113.7(5) . . ?
C47 C48 N7 112.2(5) . . ?
N7 C50 C51 111.5(5) . . ?
C50 C51 N5 113.4(5) . . ?
O8 Ni2 O11 88.87(15) . . ?
O8 Ni2 O10 87.68(16) . . ?
O11 Ni2 O10 93.62(15) . . ?
O8 Ni2 N13 177.56(18) . . ?
O11 Ni2 N13 90.97(16) . . ?
O10 Ni2 N13 89.90(16) . . ?
O8 Ni2 N12 96.28(17) . . ?
O11 Ni2 N12 173.10(18) . . ?
O10 Ni2 N12 91.18(17) . . ?
N13 Ni2 N12 84.09(18) . . ?
O8 Ni2 N14 98.74(17) . . ?
O11 Ni2 N14 92.59(17) . . ?
O10 Ni2 N14 171.16(17) . . ?
N13 Ni2 N14 83.70(19) . . ?
N12 Ni2 N14 82.11(19) . . ?
O8 Ni2 Fe2 26.96(11) . . ?
O11 Ni2 Fe2 71.47(11) . . ?
O10 Ni2 Fe2 69.17(11) . . ?
N13 Ni2 Fe2 151.07(13) . . ?
N12 Ni2 Fe2 114.96(13) . . ?
N14 Ni2 Fe2 118.91(14) . . ?
O8 Fe2 N10 104.22(19) . . ?
O8 Fe2 N11 102.43(17) . . ?
N10 Fe2 N11 108.94(19) . . ?
O8 Fe2 N9 95.50(17) . . ?
N10 Fe2 N9 121.08(19) . . ?
N11 Fe2 N9 120.11(19) . . ?
O8 Fe2 N8 174.57(17) . . ?
N10 Fe2 N8 79.97(18) . . ?
N11 Fe2 N8 79.16(17) . . ?
N9 Fe2 N8 79.28(17) . . ?
O8 Fe2 Ni2 28.42(12) . . ?
N10 Fe2 Ni2 87.97(14) . . ?
N11 Fe2 Ni2 86.15(13) . . ?
N9 Fe2 Ni2 123.91(13) . . ?
N8 Fe2 Ni2 156.73(11) . . ?
O9 P4 N9 114.0(2) . . ?
O9 P4 C65 109.6(2) . . ?
N9 P4 C65 109.6(3) . . ?
O9 P4 C59 109.2(2) . . ?
N9 P4 C59 106.2(2) . . ?
C65 P4 C59 108.0(3) . . ?
O10 P5 N10 113.2(2) . . ?
O10 P5 C71 110.2(2) . . ?
N10 P5 C71 109.9(3) . . ?
O10 P5 C77 108.8(2) . . ?
N10 P5 C77 108.0(3) . . ?
C71 P5 C77 106.5(3) . . ?
O11 P6 N11 113.8(2) . . ?
O11 P6 C83 108.9(2) . . ?
N11 P6 C83 111.4(2) . . ?
O11 P6 C89 109.1(2) . . ?
N11 P6 C89 108.3(2) . . ?
C83 P6 C89 105.1(2) . . ?
Fe2 O8 Ni2 124.6(2) . . ?
P5 O10 Ni2 145.5(2) . . ?
P6 O11 Ni2 141.9(2) . . ?
C58 N8 C56 113.3(4) . . ?
C58 N8 C54 112.7(4) . . ?
C56 N8 C54 112.1(4) . . ?
C58 N8 Fe2 105.2(3) . . ?
C56 N8 Fe2 106.6(3) . . ?
C54 N8 Fe2 106.2(3) . . ?
C53 N9 P4 114.5(4) . . ?
C53 N9 Fe2 117.7(3) . . ?
P4 N9 Fe2 127.5(3) . . ?
C55 N10 P5 118.9(4) . . ?
C55 N10 Fe2 116.2(3) . . ?
P5 N10 Fe2 123.1(3) . . ?
C57 N11 P6 117.9(4) . . ?
C57 N11 Fe2 118.1(3) . . ?
P6 N11 Fe2 123.7(2) . . ?
C107 N12 C95 112.0(8) . . ?
C95 N12 C96 117.6(6) . . ?
C95 N12 C103 107.8(5) . . ?
C96 N12 C103 107.7(6) . . ?
C107 N12 C96B 118.5(11) . . ?
C95 N12 C96B 93.2(7) . . ?
C107 N12 Ni2 117.0(8) . . ?
C95 N12 Ni2 113.3(4) . . ?
C96 N12 Ni2 107.4(4) . . ?
C103 N12 Ni2 101.9(4) . . ?
C96B N12 Ni2 100.1(6) . . ?
C97 N13 C98 105.9(5) . . ?
C99B N13 C98 102.3(11) . . ?
C97 N13 C99 113.5(6) . . ?
C98 N13 C99 111.1(6) . . ?
C99B N13 C97B 113.3(14) . . ?
C98 N13 C97B 119.6(9) . . ?
C97 N13 Ni2 103.5(4) . . ?
C99B N13 Ni2 100.3(11) . . ?
C98 N13 Ni2 113.3(3) . . ?
C99 N13 Ni2 109.2(4) . . ?
C97B N13 Ni2 106.4(8) . . ?
C100 N14 C101 124.1(8) . . ?
C102 N14 C101 112.2(5) . . ?
C102 N14 C105 111.2(6) . . ?
C101 N14 C105 103.8(5) . . ?
C100 N14 C106 108.1(9) . . ?
C101 N14 C106 99.9(7) . . ?
C100 N14 Ni2 108.8(7) . . ?
C102 N14 Ni2 113.2(4) . . ?
C101 N14 Ni2 115.0(4) . . ?
C105 N14 Ni2 100.4(4) . . ?
C106 N14 Ni2 96.4(6) . . ?
N9 C53 C54 109.1(5) . . ?
N8 C54 C53 110.2(4) . . ?
N10 C55 C56 108.0(5) . . ?
N8 C56 C55 108.6(5) . . ?
N11 C57 C58 108.3(4) . . ?
N8 C58 C57 110.1(4) . . ?
C64 C59 C60 118.7(5) . . ?
C64 C59 P4 126.4(4) . . ?
C60 C59 P4 114.9(4) . . ?
C61 C60 C59 121.0(5) . . ?
C60 C61 C62 120.2(6) . . ?
C61 C62 C63 119.1(5) . . ?
C62 C63 C64 120.8(5) . . ?
C59 C64 C63 120.2(5) . . ?
C66 C65 C70 119.2(6) . . ?
C66 C65 P4 120.7(5) . . ?
C70 C65 P4 119.9(4) . . ?
C67 C66 C65 120.0(6) . . ?
C68 C67 C66 120.2(6) . . ?
C67 C68 C69 120.0(6) . . ?
C70 C69 C68 120.2(7) . . ?
C69 C70 C65 120.3(6) . . ?
C76 C71 C72 119.1(6) . . ?
C76 C71 P5 120.8(4) . . ?
C72 C71 P5 120.0(5) . . ?
C73 C72 C71 119.7(6) . . ?
C74 C73 C72 120.4(6) . . ?
C75 C74 C73 120.4(6) . . ?
C74 C75 C76 119.5(6) . . ?
C75 C76 C71 120.8(6) . . ?
C78 C77 C82 118.9(5) . . ?
C78 C77 P5 125.2(5) . . ?
C82 C77 P5 115.8(4) . . ?
C77 C78 C79 119.5(6) . . ?
C80 C79 C78 121.6(6) . . ?
C79 C80 C81 119.5(6) . . ?
C82 C81 C80 119.3(6) . . ?
C81 C82 C77 121.1(6) . . ?
C84 C83 C88 118.6(5) . . ?
C84 C83 P6 119.4(4) . . ?
C88 C83 P6 122.0(4) . . ?
C83 C84 C85 121.0(5) . . ?
C86 C85 C84 119.5(5) . . ?
C85 C86 C87 120.7(5) . . ?
C86 C87 C88 119.3(5) . . ?
C87 C88 C83 120.8(5) . . ?
C94 C89 C90 118.8(5) . . ?
C94 C89 P6 120.8(4) . . ?
C90 C89 P6 119.7(4) . . ?
C91 C90 C89 119.9(5) . . ?
C90 C91 C92 120.4(5) . . ?
C93 C92 C91 120.4(5) . . ?
C92 C93 C94 119.6(5) . . ?
C89 C94 C93 120.8(5) . . ?
N12 C96 C97 110.6(7) . . ?
C97B C96B N12 103.8(13) . . ?
N13 C97 C96 111.4(7) . . ?
N13 C97B C96B 113.6(14) . . ?
N13 C99 C105 112.7(7) . . ?
N13 C99B C100 112.6(17) . . ?
N14 C100 C99B 108.9(14) . . ?
N14 C102 C103 107.4(7) . . ?
C102 C103 N12 112.9(7) . . ?
C99 C105 N14 109.3(6) . . ?
C107 C106 N14 113.7(11) . . ?
N12 C107 C106 109.2(13) . . ?
O7 S1 O6 115.9(3) . . ?
O7 S1 O5 115.7(3) . . ?
O6 S1 O5 114.3(3) . . ?
O7 S1 C52 102.8(3) . . ?
O6 S1 C52 102.5(3) . . ?
O5 S1 C52 102.9(3) . . ?
F1 C52 F2 108.0(5) . . ?
F1 C52 F3 107.1(5) . . ?
F2 C52 F3 107.2(5) . . ?
F1 C52 S1 110.9(4) . . ?
F2 C52 S1 112.3(4) . . ?
F3 C52 S1 111.1(4) . . ?
O13 S2 O14 117.0(4) . . ?
O13 S2 O12 115.7(3) . . ?
O14 S2 O12 113.9(4) . . ?
O13 S2 C108 104.2(4) . . ?
O14 S2 C108 100.9(4) . . ?
O12 S2 C108 102.1(3) . . ?
O12 S2B O14B 117.8(9) . . ?
O12 S2B O13 111.1(6) . . ?
O14B S2B O13 122.8(9) . . ?
O12 S2B C104 103.8(10) . . ?
O14B S2B C104 97.2(12) . . ?
O13 S2B C104 98.4(10) . . ?
F6B C104 F4 119(2) . . ?
F6B C104 F5 129(2) . . ?
F4 C104 F5 95.4(17) . . ?
F6B C104 S2B 109.5(18) . . ?
F4 C104 S2B 98.9(15) . . ?
F5 C104 S2B 99.5(16) . . ?
F6 C108 F5 110.1(7) . . ?
F6 C108 F4 110.4(7) . . ?
F5 C108 F4 103.4(6) . . ?
F6 C108 S2 113.3(6) . . ?
F5 C108 S2 109.3(5) . . ?
F4 C108 S2 109.9(5) . . ?

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
O1 H1 O2 0.8499(16) 1.92(3) 2.677(5) 147(5) .
O8 H8 O9 0.8499(16) 1.793(14) 2.633(5) 169(7) .

_refine_diff_density_max         1.056
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.093


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane, methylene chloride'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
