# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_15168
_database_code_depnum_ccdc_archive 'CCDC 1911161'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_date             2020-06-20T17:58:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32 H72 Fe2 P4, C12 H30 Li O6'
_chemical_formula_sum            'C44 H102 Fe2 Li O6 P4'
_chemical_formula_weight         969.77

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.3033(2)
_cell_length_b                   18.5678(2)
_cell_length_c                   19.4935(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.1070(10)
_cell_angle_gamma                90
_cell_volume                     5723.04(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13634
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      62.612
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4798
_exptl_crystal_size_mid          0.4760
_exptl_crystal_size_min          0.2721
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2116

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.39577
_exptl_absorpt_correction_T_max  1.00000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -8 -9 0.2169
-1 8 9 0.2169
1 8 -9 0.1017
-10 1 0 0.1877
10 -1 0 0.2555
0 -10 6 0.1120
-6 -8 9 0.1426
9 -6 -5 0.2052
-1 9 -8 0.1158
3 9 -8 0.1402
-3 -11 5 0.1093

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_number            31171
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.672
_diffrn_reflns_theta_max         62.628
_diffrn_reflns_theta_full        62.628
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             9133
_reflns_number_gt                8404
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+3.0188P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9133
_refine_ls_number_parameters     557
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.02
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.05

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.66355(14) 0.04037(12) 0.14054(12) 0.0281(5) Uani 1 1 d . . . . .
C5 C 0.85942(14) 0.02798(12) 0.18147(12) 0.0288(5) Uani 1 1 d . . . . .
C9 C 0.91810(14) 0.30177(12) 0.13315(11) 0.0265(5) Uani 1 1 d . . . . .
C10 C 0.93459(18) 0.28425(17) 0.21204(13) 0.0485(7) Uani 1 1 d . . . . .
H10A H 0.893843 0.310175 0.232456 0.073 Uiso 1 1 calc R U . . .
H10B H 0.928361 0.232314 0.218148 0.073 Uiso 1 1 calc R U . . .
H10C H 0.992134 0.299044 0.236029 0.073 Uiso 1 1 calc R U . . .
C11 C 0.93235(17) 0.38257(13) 0.12363(15) 0.0412(6) Uani 1 1 d . . . . .
H11A H 0.921776 0.393745 0.073096 0.062 Uiso 1 1 calc R U . . .
H11B H 0.893531 0.410438 0.144552 0.062 Uiso 1 1 calc R U . . .
H11C H 0.990836 0.395078 0.147176 0.062 Uiso 1 1 calc R U . . .
C12 C 0.98298(14) 0.26027(13) 0.10351(14) 0.0357(6) Uani 1 1 d . . . . .
H12A H 0.973875 0.270504 0.052888 0.054 Uiso 1 1 calc R U . . .
H12B H 1.040174 0.275229 0.12827 0.054 Uiso 1 1 calc R U . . .
H12C H 0.976401 0.208499 0.110388 0.054 Uiso 1 1 calc R U . . .
C13 C 0.72241(14) 0.32115(11) 0.10524(11) 0.0254(5) Uani 1 1 d . . . . .
C14 C 0.72355(17) 0.40180(13) 0.08912(16) 0.0437(6) Uani 1 1 d . . . . .
H14A H 0.725156 0.408632 0.039612 0.066 Uiso 1 1 calc R U . . .
H14B H 0.672523 0.424478 0.097361 0.066 Uiso 1 1 calc R U . . .
H14C H 0.773701 0.423908 0.12006 0.066 Uiso 1 1 calc R U . . .
C15 C 0.64200(14) 0.28974(13) 0.05734(12) 0.0313(5) Uani 1 1 d . . . . .
H15A H 0.643126 0.29667 0.007736 0.047 Uiso 1 1 calc R U . . .
H15B H 0.638796 0.238161 0.067032 0.047 Uiso 1 1 calc R U . . .
H15C H 0.592505 0.314233 0.066511 0.047 Uiso 1 1 calc R U . . .
C16 C 0.71991(17) 0.31003(15) 0.18226(13) 0.0412(6) Uani 1 1 d . . . . .
H16A H 0.771319 0.330055 0.213359 0.062 Uiso 1 1 calc R U . . .
H16B H 0.670259 0.334487 0.191189 0.062 Uiso 1 1 calc R U . . .
H16C H 0.716551 0.258415 0.191711 0.062 Uiso 1 1 calc R U . . .
C17 C 0.86226(12) 0.08835(11) -0.09266(11) 0.0212(4) Uani 1 1 d . . . . .
C18 C 0.85808(15) 0.00678(12) -0.08199(15) 0.0383(6) Uani 1 1 d . . . . .
H18A H 0.807797 -0.012697 -0.115035 0.057 Uiso 1 1 calc R U . . .
H18B H 0.90884 -0.015882 -0.090786 0.057 Uiso 1 1 calc R U . . .
H18C H 0.85494 -0.003231 -0.03334 0.057 Uiso 1 1 calc R U . . .
C19 C 0.94110(14) 0.11685(14) -0.04051(12) 0.0323(5) Uani 1 1 d . . . . .
H19A H 0.936664 0.107612 0.00795 0.048 Uiso 1 1 calc R U . . .
H19B H 0.991244 0.092446 -0.048534 0.048 Uiso 1 1 calc R U . . .
H19C H 0.946027 0.168795 -0.047463 0.048 Uiso 1 1 calc R U . . .
C20 C 0.87159(15) 0.10375(13) -0.16747(12) 0.0329(5) Uani 1 1 d . . . . .
H20A H 0.821607 0.085905 -0.202051 0.049 Uiso 1 1 calc R U . . .
H20B H 0.876961 0.155778 -0.173614 0.049 Uiso 1 1 calc R U . . .
H20C H 0.922178 0.079429 -0.174685 0.049 Uiso 1 1 calc R U . . .
C21 C 0.66552(12) 0.10349(11) -0.12360(10) 0.0203(4) Uani 1 1 d . . . . .
C22 C 0.65387(16) 0.10976(14) -0.20362(12) 0.0357(5) Uani 1 1 d . . . . .
H22A H 0.663118 0.159782 -0.215918 0.054 Uiso 1 1 calc R U . . .
H22B H 0.694721 0.078459 -0.218551 0.054 Uiso 1 1 calc R U . . .
H22C H 0.596321 0.095058 -0.227684 0.054 Uiso 1 1 calc R U . . .
C23 C 0.65076(14) 0.02515(12) -0.10610(13) 0.0312(5) Uani 1 1 d . . . . .
H23A H 0.693187 -0.005505 -0.119594 0.047 Uiso 1 1 calc R U . . .
H23B H 0.655501 0.020446 -0.055205 0.047 Uiso 1 1 calc R U . . .
H23C H 0.594106 0.01021 -0.132254 0.047 Uiso 1 1 calc R U . . .
C24 C 0.59846(14) 0.14986(13) -0.10197(14) 0.0345(5) Uani 1 1 d . . . . .
H24A H 0.606863 0.200462 -0.112799 0.052 Uiso 1 1 calc R U . . .
H24B H 0.542067 0.13429 -0.128146 0.052 Uiso 1 1 calc R U . . .
H24C H 0.603463 0.144526 -0.051096 0.052 Uiso 1 1 calc R U . . .
C25 C 0.8925(6) 0.3725(5) -0.1408(5) 0.0254(17) Uani 0.684(5) 1 d . . P A 1
C26 C 0.9185(3) 0.3050(2) -0.1683(2) 0.0480(12) Uani 0.684(5) 1 d . . P A 1
H26A H 0.9141 0.265448 -0.136142 0.072 Uiso 0.684(5) 1 calc R U P A 1
H26B H 0.881683 0.295234 -0.215161 0.072 Uiso 0.684(5) 1 calc R U P A 1
H26C H 0.977195 0.309271 -0.172046 0.072 Uiso 0.684(5) 1 calc R U P A 1
C27 C 0.9706(2) 0.3909(3) -0.0698(2) 0.0511(13) Uani 0.684(5) 1 d . . P A 1
H27A H 0.95796 0.435799 -0.04808 0.077 Uiso 0.684(5) 1 calc R U P A 1
H27B H 0.97595 0.351486 -0.035618 0.077 Uiso 0.684(5) 1 calc R U P A 1
H27C H 1.02387 0.396239 -0.084261 0.077 Uiso 0.684(5) 1 calc R U P A 1
C28 C 0.8973(2) 0.4365(2) -0.1871(2) 0.0352(10) Uani 0.684(5) 1 d . . P A 1
H28A H 0.879248 0.479849 -0.166102 0.053 Uiso 0.684(5) 1 calc R U P A 1
H28B H 0.955665 0.442667 -0.191064 0.053 Uiso 0.684(5) 1 calc R U P A 1
H28C H 0.860153 0.42863 -0.234179 0.053 Uiso 0.684(5) 1 calc R U P A 1
C29 C 0.6987(4) 0.3813(4) -0.1699(4) 0.0235(14) Uani 0.684(5) 1 d . . P A 1
C30 C 0.7016(4) 0.3249(3) -0.2362(2) 0.0476(12) Uani 0.684(5) 1 d . . P A 1
H30A H 0.748726 0.337968 -0.25676 0.071 Uiso 0.684(5) 1 calc R U P A 1
H30B H 0.709491 0.27549 -0.21801 0.071 Uiso 0.684(5) 1 calc R U P A 1
H30C H 0.648346 0.328091 -0.27254 0.071 Uiso 0.684(5) 1 calc R U P A 1
C31 C 0.6901(8) 0.4544(7) -0.2038(6) 0.047(6) Uani 0.684(5) 1 d . . P A 1
H31A H 0.741145 0.465383 -0.219903 0.07 Uiso 0.684(5) 1 calc R U P A 1
H31B H 0.640818 0.454827 -0.244396 0.07 Uiso 0.684(5) 1 calc R U P A 1
H31C H 0.682596 0.490688 -0.169362 0.07 Uiso 0.684(5) 1 calc R U P A 1
C32 C 0.6285(3) 0.3579(3) -0.1437(3) 0.0426(12) Uani 0.684(5) 1 d . . P A 1
H32A H 0.640342 0.309874 -0.122734 0.064 Uiso 0.684(5) 1 calc R U P A 1
H32B H 0.619449 0.39175 -0.107747 0.064 Uiso 0.684(5) 1 calc R U P A 1
H32C H 0.577672 0.355889 -0.182781 0.064 Uiso 0.684(5) 1 calc R U P A 1
C25A C 0.9048(13) 0.3756(12) -0.1282(10) 0.016(4) Uiso 0.316(5) 1 d . . P A 2
C26A C 0.8801(6) 0.3327(5) -0.2113(5) 0.044(2) Uiso 0.316(5) 1 d . . P A 2
H26D H 0.837309 0.360835 -0.244555 0.066 Uiso 0.316(5) 1 calc R U P A 2
H26E H 0.931249 0.328988 -0.229084 0.066 Uiso 0.316(5) 1 calc R U P A 2
H26F H 0.858078 0.284324 -0.206486 0.066 Uiso 0.316(5) 1 calc R U P A 2
C27A C 0.9636(5) 0.3330(5) -0.0869(4) 0.035(2) Uiso 0.316(5) 1 d . . P A 2
H27D H 0.938948 0.285532 -0.082569 0.053 Uiso 0.316(5) 1 calc R U P A 2
H27E H 1.011805 0.327618 -0.108219 0.053 Uiso 0.316(5) 1 calc R U P A 2
H27F H 0.982628 0.354742 -0.039922 0.053 Uiso 0.316(5) 1 calc R U P A 2
C28A C 0.9202(6) 0.4503(5) -0.1458(6) 0.039(2) Uiso 0.316(5) 1 d . . P A 2
H28D H 0.868562 0.470472 -0.176416 0.059 Uiso 0.316(5) 1 calc R U P A 2
H28E H 0.936632 0.478769 -0.102301 0.059 Uiso 0.316(5) 1 calc R U P A 2
H28F H 0.965809 0.451645 -0.170597 0.059 Uiso 0.316(5) 1 calc R U P A 2
C29A C 0.7031(10) 0.3700(8) -0.1817(8) 0.018(4) Uiso 0.316(5) 1 d . . P A 2
C30A C 0.6719(8) 0.3226(8) -0.2256(7) 0.051(4) Uiso 0.316(5) 1 d . . P A 2
H30D H 0.686835 0.274946 -0.204606 0.076 Uiso 0.316(5) 1 calc R U P A 2
H30E H 0.610199 0.327739 -0.238855 0.076 Uiso 0.316(5) 1 calc R U P A 2
H30F H 0.694066 0.327796 -0.267717 0.076 Uiso 0.316(5) 1 calc R U P A 2
C31A C 0.6873(19) 0.4528(16) -0.2037(13) 0.041(11) Uiso 0.316(5) 1 d . . P A 2
H31D H 0.715511 0.483477 -0.164098 0.062 Uiso 0.316(5) 1 calc R U P A 2
H31E H 0.710314 0.462802 -0.244745 0.062 Uiso 0.316(5) 1 calc R U P A 2
H31F H 0.626448 0.462745 -0.215883 0.062 Uiso 0.316(5) 1 calc R U P A 2
C32A C 0.6279(8) 0.3806(6) -0.1253(6) 0.033(3) Uiso 0.316(5) 1 d . . P A 2
H32D H 0.648917 0.417447 -0.089374 0.05 Uiso 0.316(5) 1 calc R U P A 2
H32E H 0.572644 0.39522 -0.15456 0.05 Uiso 0.316(5) 1 calc R U P A 2
H32F H 0.622271 0.334654 -0.10212 0.05 Uiso 0.316(5) 1 calc R U P A 2
C33 C 0.8339(3) 0.2732(3) 0.3726(3) 0.121(2) Uani 1 1 d . . . . .
H33A H 0.776564 0.290936 0.369792 0.182 Uiso 1 1 calc R U . . .
H33B H 0.874805 0.311664 0.390266 0.182 Uiso 1 1 calc R U . . .
H33C H 0.838588 0.258315 0.325485 0.182 Uiso 1 1 calc R U . . .
C34 C 0.93323(16) 0.18629(17) 0.42494(14) 0.0452(7) Uani 1 1 d . . . . .
H34A H 0.975995 0.220627 0.451153 0.054 Uiso 1 1 calc R U . . .
H34B H 0.943111 0.179009 0.377282 0.054 Uiso 1 1 calc R U . . .
C35 C 0.93985(17) 0.11660(15) 0.46333(16) 0.0457(7) Uani 1 1 d . . . . .
H35A H 0.90275 0.080266 0.433958 0.055 Uiso 1 1 calc R U . . .
H35B H 0.998806 0.098722 0.47374 0.055 Uiso 1 1 calc R U . . .
C36 C 0.9314(2) 0.0667(2) 0.5718(2) 0.0782(12) Uani 1 1 d . . . . .
H36A H 0.913446 0.076168 0.615363 0.117 Uiso 1 1 calc R U . . .
H36B H 0.900139 0.025228 0.547314 0.117 Uiso 1 1 calc R U . . .
H36C H 0.992149 0.056163 0.583435 0.117 Uiso 1 1 calc R U . . .
C37 C 0.9544(2) 0.2704(3) 0.6193(3) 0.141(3) Uani 1 1 d . . . . .
H37A H 0.967964 0.221556 0.637699 0.211 Uiso 1 1 calc R U . . .
H37B H 0.991157 0.283082 0.5881 0.211 Uiso 1 1 calc R U . . .
H37C H 0.963421 0.30452 0.658713 0.211 Uiso 1 1 calc R U . . .
C38 C 0.8466(4) 0.3422(2) 0.5532(4) 0.153(3) Uani 1 1 d . . . . .
H38A H 0.871228 0.351258 0.512298 0.183 Uiso 1 1 calc R U . . .
H38B H 0.868338 0.37905 0.589752 0.183 Uiso 1 1 calc R U . . .
C39 C 0.7534(4) 0.3454(2) 0.5309(3) 0.126(2) Uani 1 1 d . . . . .
H39A H 0.729546 0.344348 0.572917 0.151 Uiso 1 1 calc R U . . .
H39B H 0.735512 0.390797 0.504883 0.151 Uiso 1 1 calc R U . . .
C40 C 0.6343(2) 0.2840(3) 0.4591(3) 0.113(2) Uani 1 1 d . . . . .
H40A H 0.617744 0.241528 0.429163 0.169 Uiso 1 1 calc R U . . .
H40B H 0.60677 0.282544 0.498579 0.169 Uiso 1 1 calc R U . . .
H40C H 0.616728 0.327682 0.43114 0.169 Uiso 1 1 calc R U . . .
C41 C 0.7013(2) 0.0999(2) 0.37749(16) 0.0614(9) Uani 1 1 d . . . . .
H41A H 0.710939 0.140823 0.348758 0.092 Uiso 1 1 calc R U . . .
H41B H 0.743757 0.062571 0.377255 0.092 Uiso 1 1 calc R U . . .
H41C H 0.644672 0.08013 0.3578 0.092 Uiso 1 1 calc R U . . .
C42 C 0.69448(18) 0.06658(14) 0.49319(17) 0.0490(7) Uani 1 1 d . . . . .
H42A H 0.743577 0.033496 0.5035 0.059 Uiso 1 1 calc R U . . .
H42B H 0.643313 0.038746 0.470371 0.059 Uiso 1 1 calc R U . . .
C43 C 0.68379(17) 0.10033(15) 0.55923(15) 0.0459(7) Uani 1 1 d . . . . .
H43A H 0.631747 0.129958 0.549429 0.055 Uiso 1 1 calc R U . . .
H43B H 0.679003 0.06277 0.594089 0.055 Uiso 1 1 calc R U . . .
C44 C 0.7518(2) 0.1777(3) 0.65080(15) 0.0750(11) Uani 1 1 d . . . . .
H44A H 0.802408 0.207402 0.667777 0.113 Uiso 1 1 calc R U . . .
H44B H 0.701327 0.208196 0.643065 0.113 Uiso 1 1 calc R U . . .
H44C H 0.749211 0.140797 0.686139 0.113 Uiso 1 1 calc R U . . .
O1 O 0.85099(11) 0.21350(11) 0.41936(9) 0.0464(5) Uani 1 1 d . . . . .
O2 O 0.91478(11) 0.12799(9) 0.52722(10) 0.0402(4) Uani 1 1 d . . . . .
O3 O 0.86846(15) 0.27315(14) 0.58045(17) 0.0862(9) Uani 1 1 d . . . . .
O4 O 0.72265(14) 0.28455(10) 0.48581(15) 0.0704(7) Uani 1 1 d . . . . .
O5 O 0.70775(11) 0.12311(9) 0.44814(9) 0.0385(4) Uani 1 1 d . . . . .
O6 O 0.75549(10) 0.14404(10) 0.58628(9) 0.0385(4) Uani 1 1 d . . . . .
P2 P 0.81107(3) 0.26901(3) 0.07991(3) 0.01800(12) Uani 1 1 d . . . . .
P3 P 0.77121(3) 0.13951(3) -0.07029(3) 0.01662(11) Uani 1 1 d . . . . .
P4 P 0.79924(3) 0.37039(3) -0.09827(3) 0.02011(12) Uani 1 1 d . . . . .
Fe1 Fe 0.78328(2) 0.15253(2) 0.04802(2) 0.01475(9) Uani 1 1 d . . . . .
Fe2 Fe 0.79329(2) 0.25679(2) -0.03887(2) 0.01400(9) Uani 1 1 d . . . . .
Li1 Li 0.8008(2) 0.1955(2) 0.5080(2) 0.0293(8) Uani 1 1 d . . . . .
P1 P 0.76242(3) 0.04035(3) 0.10441(3) 0.02011(18) Uani 0.933(2) 1 d . . P B 1
C2 C 0.66065(19) -0.02409(16) 0.18872(16) 0.0506(7) Uani 1 1 d . . . C 1
H2A H 0.707793 -0.020999 0.230827 0.076 Uiso 1 1 calc R U . C 1
H2B H 0.607032 -0.023778 0.20301 0.076 Uiso 1 1 calc R U . C 1
H2C H 0.665251 -0.068787 0.163188 0.076 Uiso 1 1 calc R U . C 1
C3 C 0.65068(18) 0.10846(15) 0.18098(16) 0.0475(7) Uani 1 1 d . . . D 1
H3A H 0.697205 0.113206 0.223372 0.071 Uiso 1 1 calc R U . D 1
H3B H 0.649651 0.150662 0.150598 0.071 Uiso 1 1 calc R U . D 1
H3C H 0.596935 0.105083 0.194867 0.071 Uiso 1 1 calc R U . D 1
C4 C 0.59012(18) 0.0351(2) 0.07532(16) 0.0619(9) Uani 1 1 d . . . E 1
H4A H 0.591631 0.076283 0.044211 0.093 Uiso 1 1 calc R U . E 1
H4B H 0.59483 -0.009696 0.049965 0.093 Uiso 1 1 calc R U . E 1
H4C H 0.536612 0.035313 0.089786 0.093 Uiso 1 1 calc R U . E 1
C6 C 0.8726(2) -0.05111(17) 0.20256(18) 0.0599(8) Uani 1 1 d . . . F 1
H6A H 0.870673 -0.080355 0.160352 0.09 Uiso 1 1 calc R U . F 1
H6B H 0.92774 -0.057029 0.236043 0.09 Uiso 1 1 calc R U . F 1
H6C H 0.82781 -0.06674 0.224845 0.09 Uiso 1 1 calc R U . F 1
C7 C 0.86227(18) 0.07382(18) 0.24648(14) 0.0511(7) Uani 1 1 d . . . G 1
H7A H 0.853771 0.124507 0.232536 0.077 Uiso 1 1 calc R U . G 1
H7B H 0.81747 0.058424 0.268846 0.077 Uiso 1 1 calc R U . G 1
H7C H 0.9174 0.068135 0.280044 0.077 Uiso 1 1 calc R U . G 1
C8 C 0.93350(15) 0.05102(16) 0.15122(15) 0.0448(7) Uani 1 1 d . . . H 1
H8A H 0.93349 0.022347 0.109017 0.067 Uiso 1 1 calc R U . H 1
H8B H 0.92777 0.102157 0.138497 0.067 Uiso 1 1 calc R U . H 1
H8C H 0.986727 0.04334 0.186766 0.067 Uiso 1 1 calc R U . H 1
P1A P 0.7675(5) 0.0928(4) 0.1593(4) 0.022(2) Uani 0.067(2) 1 d . . P B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C4 1.522(4) . ?
C1 C2 1.529(3) . ?
C1 C3 1.531(4) . ?
C1 P1 1.910(2) . ?
C1 P1A 1.911(8) . ?
C5 C7 1.518(4) . ?
C5 C6 1.526(4) . ?
C5 C8 1.528(3) . ?
C5 P1A 1.887(8) . ?
C5 P1 1.911(2) . ?
C9 C10 1.530(3) . ?
C9 C12 1.531(3) . ?
C9 C11 1.536(3) . ?
C9 P2 1.900(2) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C16 1.526(3) . ?
C13 C15 1.528(3) . ?
C13 C14 1.531(3) . ?
C13 P2 1.902(2) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C19 1.526(3) . ?
C17 C20 1.530(3) . ?
C17 C18 1.532(3) . ?
C17 P3 1.900(2) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C23 1.527(3) . ?
C21 C24 1.529(3) . ?
C21 C22 1.529(3) . ?
C21 P3 1.903(2) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.466(11) . ?
C25 C28 1.506(10) . ?
C25 C27 1.671(10) . ?
C25 P4 1.901(10) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C32 1.430(9) . ?
C29 C31 1.501(13) . ?
C29 C30 1.673(9) . ?
C29 P4 1.887(7) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C25A C27A 1.35(2) . ?
C25A C28A 1.47(2) . ?
C25A C26A 1.76(2) . ?
C25A P4 1.95(2) . ?
C26A H26D 0.98 . ?
C26A H26E 0.98 . ?
C26A H26F 0.98 . ?
C27A H27D 0.98 . ?
C27A H27E 0.98 . ?
C27A H27F 0.98 . ?
C28A H28D 0.98 . ?
C28A H28E 0.98 . ?
C28A H28F 0.98 . ?
C29A C30A 1.246(19) . ?
C29A C31A 1.60(3) . ?
C29A C32A 1.845(19) . ?
C29A P4 1.965(16) . ?
C30A H30D 0.98 . ?
C30A H30E 0.98 . ?
C30A H30F 0.98 . ?
C31A H31D 0.98 . ?
C31A H31E 0.98 . ?
C31A H31F 0.98 . ?
C32A H32D 0.98 . ?
C32A H32E 0.98 . ?
C32A H32F 0.98 . ?
C33 O1 1.419(4) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 O1 1.412(3) . ?
C34 C35 1.485(4) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 O2 1.418(3) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 O2 1.418(3) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 O3 1.422(5) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 O3 1.400(6) . ?
C38 C39 1.476(8) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 O4 1.444(5) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 O4 1.408(5) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 O5 1.422(3) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 O5 1.419(3) . ?
C42 C43 1.480(4) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 O6 1.415(3) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 O6 1.419(3) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
O1 Li1 2.110(4) . ?
O2 Li1 2.196(4) . ?
O3 Li1 2.128(4) . ?
O4 Li1 2.068(4) . ?
O5 Li1 2.147(4) . ?
O6 Li1 2.083(4) . ?
P2 Fe1 2.2654(6) . ?
P2 Fe2 2.2738(6) . ?
P3 Fe2 2.2669(5) . ?
P3 Fe1 2.2794(6) . ?
P4 Fe2 2.4196(6) . ?
Fe1 P1 2.4176(6) . ?
Fe1 P1A 2.505(7) . ?
Fe1 Fe2 2.6034(4) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?

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
C4 C1 C2 109.1(2) . . ?
C4 C1 C3 107.7(2) . . ?
C2 C1 C3 107.5(2) . . ?
C4 C1 P1 104.75(16) . . ?
C2 C1 P1 112.43(17) . . ?
C3 C1 P1 115.08(16) . . ?
C7 C5 C6 109.9(2) . . ?
C7 C5 C8 107.4(2) . . ?
C6 C5 C8 107.5(2) . . ?
C7 C5 P1 116.10(17) . . ?
C6 C5 P1 111.26(19) . . ?
C8 C5 P1 104.09(15) . . ?
C10 C9 C12 107.7(2) . . ?
C10 C9 C11 109.5(2) . . ?
C12 C9 C11 107.89(19) . . ?
C10 C9 P2 113.20(15) . . ?
C12 C9 P2 105.06(15) . . ?
C11 C9 P2 113.11(16) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C13 C15 108.97(19) . . ?
C16 C13 C14 109.8(2) . . ?
C15 C13 C14 107.4(2) . . ?
C16 C13 P2 113.00(16) . . ?
C15 C13 P2 103.89(14) . . ?
C14 C13 P2 113.36(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C20 107.87(17) . . ?
C19 C17 C18 108.09(19) . . ?
C20 C17 C18 109.40(19) . . ?
C19 C17 P3 104.60(14) . . ?
C20 C17 P3 112.95(14) . . ?
C18 C17 P3 113.57(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C24 108.21(18) . . ?
C23 C21 C22 108.26(18) . . ?
C24 C21 C22 108.61(19) . . ?
C23 C21 P3 112.57(14) . . ?
C24 C21 P3 105.34(14) . . ?
C22 C21 P3 113.64(15) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C28 113.1(7) . . ?
C26 C25 C27 104.3(6) . . ?
C28 C25 C27 101.2(6) . . ?
C26 C25 P4 118.4(6) . . ?
C28 C25 P4 116.2(6) . . ?
C27 C25 P4 100.0(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C29 C31 115.8(8) . . ?
C32 C29 C30 105.1(5) . . ?
C31 C29 C30 104.1(7) . . ?
C32 C29 P4 109.2(4) . . ?
C31 C29 P4 113.2(6) . . ?
C30 C29 P4 108.7(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27A C25A C28A 124.0(15) . . ?
C27A C25A C26A 104.7(14) . . ?
C28A C25A C26A 103.1(13) . . ?
C27A C25A P4 110.1(14) . . ?
C28A C25A P4 109.3(13) . . ?
C26A C25A P4 103.4(10) . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25A C28A H28D 109.5 . . ?
C25A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C25A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C30A C29A C31A 118.9(17) . . ?
C30A C29A C32A 105.3(12) . . ?
C31A C29A C32A 88.4(12) . . ?
C30A C29A P4 132.9(13) . . ?
C31A C29A P4 105.2(13) . . ?
C32A C29A P4 91.1(7) . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29A C32A H32D 109.5 . . ?
C29A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O1 C33 H33A 109.5 . . ?
O1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C34 C35 107.6(2) . . ?
O1 C34 H34A 110.2 . . ?
C35 C34 H34A 110.2 . . ?
O1 C34 H34B 110.2 . . ?
C35 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
O2 C35 C34 108.1(2) . . ?
O2 C35 H35A 110.1 . . ?
C34 C35 H35A 110.1 . . ?
O2 C35 H35B 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 C39 107.3(4) . . ?
O3 C38 H38A 110.3 . . ?
C39 C38 H38A 110.3 . . ?
O3 C38 H38B 110.3 . . ?
C39 C38 H38B 110.3 . . ?
H38A C38 H38B 108.5 . . ?
O4 C39 C38 109.1(3) . . ?
O4 C39 H39A 109.9 . . ?
C38 C39 H39A 109.9 . . ?
O4 C39 H39B 109.9 . . ?
C38 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O5 C42 C43 107.1(2) . . ?
O5 C42 H42A 110.3 . . ?
C43 C42 H42A 110.3 . . ?
O5 C42 H42B 110.3 . . ?
C43 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?
O6 C43 C42 107.8(2) . . ?
O6 C43 H43A 110.2 . . ?
C42 C43 H43A 110.2 . . ?
O6 C43 H43B 110.2 . . ?
C42 C43 H43B 110.2 . . ?
H43A C43 H43B 108.5 . . ?
O6 C44 H44A 109.5 . . ?
O6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C34 O1 C33 111.3(2) . . ?
C34 O1 Li1 115.50(18) . . ?
C33 O1 Li1 126.5(2) . . ?
C35 O2 C36 111.4(2) . . ?
C35 O2 Li1 110.37(18) . . ?
C36 O2 Li1 126.21(19) . . ?
C38 O3 C37 111.2(4) . . ?
C38 O3 Li1 109.0(3) . . ?
C37 O3 Li1 127.8(3) . . ?
C40 O4 C39 113.7(3) . . ?
C40 O4 Li1 126.5(3) . . ?
C39 O4 Li1 113.1(3) . . ?
C42 O5 C41 112.8(2) . . ?
C42 O5 Li1 108.74(18) . . ?
C41 O5 Li1 126.31(19) . . ?
C43 O6 C44 111.9(2) . . ?
C43 O6 Li1 113.49(18) . . ?
C44 O6 Li1 123.1(2) . . ?
C9 P2 C13 110.50(10) . . ?
C9 P2 Fe1 123.45(7) . . ?
C13 P2 Fe1 116.32(7) . . ?
C9 P2 Fe2 117.41(7) . . ?
C13 P2 Fe2 113.51(7) . . ?
Fe1 P2 Fe2 69.996(17) . . ?
C17 P3 C21 110.66(9) . . ?
C17 P3 Fe2 117.43(6) . . ?
C21 P3 Fe2 123.23(6) . . ?
C17 P3 Fe1 113.92(7) . . ?
C21 P3 Fe1 115.66(6) . . ?
Fe2 P3 Fe1 69.870(17) . . ?
C29 P4 C25 108.5(3) . . ?
C25A P4 C29A 109.7(7) . . ?
C29 P4 Fe2 108.6(2) . . ?
C25 P4 Fe2 110.9(3) . . ?
C25A P4 Fe2 109.1(7) . . ?
C29A P4 Fe2 106.0(5) . . ?
P2 Fe1 P3 109.94(2) . . ?
P2 Fe1 P1 137.62(2) . . ?
P3 Fe1 P1 112.44(2) . . ?
P2 Fe1 P1A 103.94(18) . . ?
P3 Fe1 P1A 145.86(18) . . ?
P2 Fe1 Fe2 55.153(15) . . ?
P3 Fe1 Fe2 54.840(15) . . ?
P1 Fe1 Fe2 167.037(19) . . ?
P1A Fe1 Fe2 158.23(18) . . ?
P3 Fe2 P2 110.09(2) . . ?
P3 Fe2 P4 136.92(2) . . ?
P2 Fe2 P4 112.97(2) . . ?
P3 Fe2 Fe1 55.290(15) . . ?
P2 Fe2 Fe1 54.850(15) . . ?
P4 Fe2 Fe1 167.361(19) . . ?
O4 Li1 O6 102.08(17) . . ?
O4 Li1 O1 92.55(17) . . ?
O6 Li1 O1 161.8(2) . . ?
O4 Li1 O3 77.92(17) . . ?
O6 Li1 O3 92.49(18) . . ?
O1 Li1 O3 101.24(18) . . ?
O4 Li1 O5 93.95(18) . . ?
O6 Li1 O5 77.33(14) . . ?
O1 Li1 O5 91.02(16) . . ?
O3 Li1 O5 165.5(2) . . ?
O4 Li1 O2 160.9(2) . . ?
O6 Li1 O2 92.83(16) . . ?
O1 Li1 O2 75.50(13) . . ?
O3 Li1 O2 89.64(17) . . ?
O5 Li1 O2 101.04(16) . . ?
C1 P1 C5 108.74(10) . . ?
C1 P1 Fe1 113.10(7) . . ?
C5 P1 Fe1 106.25(7) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 P1A C1 109.7(4) . . ?
C5 P1A Fe1 103.7(3) . . ?
C1 P1A Fe1 109.4(4) . . ?

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
O1 C34 C35 O2 -52.5(3) . . . . ?
O3 C38 C39 O4 -51.3(7) . . . . ?
O5 C42 C43 O6 -55.2(3) . . . . ?
C35 C34 O1 C33 -169.5(3) . . . . ?
C35 C34 O1 Li1 37.3(3) . . . . ?
C34 C35 O2 C36 -171.2(2) . . . . ?
C34 C35 O2 Li1 43.5(3) . . . . ?
C39 C38 O3 C37 -165.3(4) . . . . ?
C39 C38 O3 Li1 48.8(5) . . . . ?
C38 C39 O4 C40 -177.6(4) . . . . ?
C38 C39 O4 Li1 28.9(6) . . . . ?
C43 C42 O5 C41 -167.5(2) . . . . ?
C43 C42 O5 Li1 47.2(3) . . . . ?
C42 C43 O6 C44 -178.8(3) . . . . ?
C42 C43 O6 Li1 36.4(3) . . . . ?
C10 C9 P2 C13 67.3(2) . . . . ?
C12 C9 P2 C13 -175.45(14) . . . . ?
C11 C9 P2 C13 -58.02(19) . . . . ?
C10 C9 P2 Fe1 -77.2(2) . . . . ?
C12 C9 P2 Fe1 40.03(17) . . . . ?
C11 C9 P2 Fe1 157.47(14) . . . . ?
C10 C9 P2 Fe2 -160.35(17) . . . . ?
C12 C9 P2 Fe2 -43.11(17) . . . . ?
C11 C9 P2 Fe2 74.32(18) . . . . ?
C32 C29 P4 C25 162.1(6) . . . . ?
C31 C29 P4 C25 -67.2(8) . . . . ?
C30 C29 P4 C25 47.9(5) . . . . ?
C32 C29 P4 Fe2 41.5(5) . . . . ?
C31 C29 P4 Fe2 172.2(7) . . . . ?
C30 C29 P4 Fe2 -72.7(4) . . . . ?



# END of CIF
_chemical_properties_physical    
Air-sensitive,Moisture-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_kk2ipds
_database_code_depnum_ccdc_archive 'CCDC 1911162'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_date             2020-06-23T22:09:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H84 Fe4 P6, C5 H12'
_chemical_formula_sum            'C41 H96 Fe4 P6'
_chemical_formula_weight         998.39

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_Int_Tables_number      148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.1444(11)
_cell_length_b                   18.1444(11)
_cell_length_c                   26.8759(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7662.6(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2016
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      29.56
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.7820
_exptl_absorpt_correction_T_max  0.8196
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0870
1 -1 0 0.0980
1 1 0 0.0980
0 1 0 0.0880
-1 -1 0 0.1110
0 0 -1 0.1030
0 0 1 0.0630

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 78 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_number            6403
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.196
_diffrn_reflns_theta_max         26.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_reflns_Friedel_coverage         0
_reflns_number_total             3683
_reflns_number_gt                2828
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3683
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.085

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.333333 0.666667 0.45494(2) 0.01323(15) Uani 1 3 d S T P C .
Fe2 Fe 0.41967(2) 0.72547(2) 0.38177(2) 0.01568(12) Uani 1 1 d . . . . .
P1 P 0.47394(4) 0.76521(4) 0.46017(2) 0.01873(16) Uani 1 1 d . . . . .
P2 P 0.37892(4) 0.80844(4) 0.33991(2) 0.02243(17) Uani 1 1 d . . . . .
C1 C 0.54975(17) 0.73427(18) 0.48682(10) 0.0282(5) Uani 1 1 d . . . . .
H1 H 0.538721 0.680387 0.470194 0.034 Uiso 1 1 calc R U . A 1
C2 C 0.5287(6) 0.7145(6) 0.5442(4) 0.041(2) Uani 0.5 1 d . . P B 1
H2A H 0.468095 0.672902 0.548303 0.061 Uiso 0.5 1 calc R U P B 1
H2B H 0.542188 0.767062 0.561803 0.061 Uiso 0.5 1 calc R U P B 1
H2C H 0.562794 0.69117 0.558029 0.061 Uiso 0.5 1 calc R U P B 1
C3 C 0.6419(4) 0.7984(4) 0.4800(3) 0.0356(16) Uani 0.5 1 d . . P B 1
H3A H 0.65227 0.817183 0.445186 0.053 Uiso 0.5 1 calc R U P B 1
H3B H 0.676532 0.772669 0.488567 0.053 Uiso 0.5 1 calc R U P B 1
H3C H 0.657294 0.847475 0.501624 0.053 Uiso 0.5 1 calc R U P B 1
C4 C 0.5083(9) 0.8806(8) 0.4742(4) 0.0282(5) Uani 0.5 1 d . . P C 1
H4 H 0.458795 0.888694 0.466698 0.034 Uiso 0.5 1 calc R U P C 1
C5 C 0.5328(6) 0.9057(6) 0.5305(4) 0.053(2) Uani 0.5 1 d . . P C 1
H5A H 0.485307 0.866899 0.551818 0.08 Uiso 0.5 1 calc R U P C 1
H5B H 0.545241 0.964173 0.535913 0.08 Uiso 0.5 1 calc R U P C 1
H5C H 0.583238 0.901442 0.538684 0.08 Uiso 0.5 1 calc R U P C 1
C6 C 0.5820(4) 0.9425(4) 0.4417(3) 0.0440(17) Uani 0.5 1 d . . P C 1
H6A H 0.570125 0.923832 0.406911 0.066 Uiso 0.5 1 calc R U P C 1
H6B H 0.634354 0.944059 0.45242 0.066 Uiso 0.5 1 calc R U P C 1
H6C H 0.588963 0.999479 0.444663 0.066 Uiso 0.5 1 calc R U P C 1
C7 C 0.4180(6) 0.9207(7) 0.3644(4) 0.0282(5) Uani 0.5 1 d . . P D 1
H7 H 0.403407 0.915126 0.400611 0.034 Uiso 0.5 1 calc R U P D 1
C8 C 0.5153(5) 0.9792(5) 0.3606(3) 0.0502(19) Uani 0.5 1 d . . P D 1
H8A H 0.543766 0.95241 0.377541 0.075 Uiso 0.5 1 calc R U P D 1
H8B H 0.531838 1.034021 0.376383 0.075 Uiso 0.5 1 calc R U P D 1
H8C H 0.5322 0.98835 0.325517 0.075 Uiso 0.5 1 calc R U P D 1
C9 C 0.3721(7) 0.9620(5) 0.3399(3) 0.059(2) Uani 0.5 1 d . . P D 1
H9A H 0.310662 0.921908 0.340033 0.088 Uiso 0.5 1 calc R U P D 1
H9B H 0.391876 0.977151 0.305488 0.088 Uiso 0.5 1 calc R U P D 1
H9C H 0.384114 1.013399 0.358319 0.088 Uiso 0.5 1 calc R U P D 1
C10 C 0.3902(10) 0.8138(10) 0.2715(6) 0.0282(5) Uani 0.5 1 d . . P D 1
H10 H 0.371694 0.755106 0.259131 0.034 Uiso 0.5 1 calc R U P D 1
C11 C 0.4806(13) 0.8746(8) 0.2502(7) 0.043(3) Uani 0.5 1 d . . P D 1
H11A H 0.523608 0.875255 0.272453 0.064 Uiso 0.5 1 calc R U P D 1
H11B H 0.48915 0.932275 0.247413 0.064 Uiso 0.5 1 calc R U P D 1
H11C H 0.485788 0.854667 0.217177 0.064 Uiso 0.5 1 calc R U P D 1
C12 C 0.3382(9) 0.8481(6) 0.2423(6) 0.041(3) Uani 0.5 1 d . . P D 1
H12A H 0.283336 0.828536 0.258691 0.062 Uiso 0.5 1 calc R U P D 1
H12B H 0.328679 0.826549 0.208039 0.062 Uiso 0.5 1 calc R U P D 1
H12C H 0.370403 0.910407 0.241828 0.062 Uiso 0.5 1 calc R U P D 1
C2A C 0.5670(6) 0.7468(6) 0.5418(4) 0.046(3) Uani 0.5 1 d . . P B 2
H2A1 H 0.512936 0.718738 0.559982 0.069 Uiso 0.5 1 calc R U P B 2
H2A2 H 0.597366 0.807738 0.549436 0.069 Uiso 0.5 1 calc R U P B 2
H2A3 H 0.601849 0.721934 0.551781 0.069 Uiso 0.5 1 calc R U P B 2
C3A C 0.6348(4) 0.7693(5) 0.4568(3) 0.0468(19) Uani 0.5 1 d . . P B 2
H3A1 H 0.622278 0.763133 0.421035 0.07 Uiso 0.5 1 calc R U P B 2
H3A2 H 0.663028 0.737118 0.465725 0.07 Uiso 0.5 1 calc R U P B 2
H3A3 H 0.672304 0.829576 0.464714 0.07 Uiso 0.5 1 calc R U P B 2
C4A C 0.5108(7) 0.8728(6) 0.4852(3) 0.0221(16) Uani 0.5 1 d . . P C 2
H4A H 0.479096 0.894225 0.46508 0.027 Uiso 0.5 1 calc R U P C 2
C5A C 0.4856(6) 0.8777(6) 0.5384(3) 0.050(2) Uani 0.5 1 d . . P C 2
H5A1 H 0.426331 0.833332 0.543896 0.075 Uiso 0.5 1 calc R U P C 2
H5A2 H 0.491563 0.933679 0.544311 0.075 Uiso 0.5 1 calc R U P C 2
H5A3 H 0.522646 0.869112 0.561353 0.075 Uiso 0.5 1 calc R U P C 2
C6A C 0.6023(5) 0.9380(4) 0.4770(4) 0.062(2) Uani 0.5 1 d . . P C 2
H6A1 H 0.616743 0.938074 0.441886 0.092 Uiso 0.5 1 calc R U P C 2
H6A2 H 0.638368 0.924222 0.49764 0.092 Uiso 0.5 1 calc R U P C 2
H6A3 H 0.611722 0.994322 0.486196 0.092 Uiso 0.5 1 calc R U P C 2
C7A C 0.3991(6) 0.9152(7) 0.3594(3) 0.0370(19) Uani 0.5 1 d . . P D 2
H7A H 0.410821 0.916554 0.395846 0.044 Uiso 0.5 1 calc R U P D 2
C8A C 0.4802(6) 0.9916(4) 0.3391(3) 0.053(2) Uani 0.5 1 d . . P D 2
H8A1 H 0.526384 0.978443 0.338691 0.08 Uiso 0.5 1 calc R U P D 2
H8A2 H 0.496217 1.041266 0.36033 0.08 Uiso 0.5 1 calc R U P D 2
H8A3 H 0.469857 1.004142 0.305132 0.08 Uiso 0.5 1 calc R U P D 2
C9A C 0.3247(7) 0.9291(6) 0.3573(3) 0.069(3) Uani 0.5 1 d . . P D 2
H9A1 H 0.277002 0.883854 0.375802 0.104 Uiso 0.5 1 calc R U P D 2
H9A2 H 0.307936 0.928263 0.32254 0.104 Uiso 0.5 1 calc R U P D 2
H9A3 H 0.340385 0.98437 0.372146 0.104 Uiso 0.5 1 calc R U P D 2
C10A C 0.3848(12) 0.8070(10) 0.2689(5) 0.0370(19) Uani 0.5 1 d . . P D 2
H10A H 0.365176 0.745665 0.262483 0.044 Uiso 0.5 1 calc R U P D 2
C11A C 0.4771(14) 0.8483(8) 0.2540(7) 0.049(3) Uani 0.5 1 d . . P D 2
H11D H 0.50692 0.829371 0.276451 0.074 Uiso 0.5 1 calc R U P D 2
H11E H 0.503148 0.910276 0.256038 0.074 Uiso 0.5 1 calc R U P D 2
H11F H 0.481236 0.831978 0.219782 0.074 Uiso 0.5 1 calc R U P D 2
C12A C 0.3205(12) 0.8164(7) 0.2442(6) 0.065(4) Uani 0.5 1 d . . P D 2
H12D H 0.26709 0.785961 0.262825 0.098 Uiso 0.5 1 calc R U P D 2
H12E H 0.312294 0.792808 0.210537 0.098 Uiso 0.5 1 calc R U P D 2
H12F H 0.337999 0.876911 0.242254 0.098 Uiso 0.5 1 calc R U P D 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 P1 2.2724(6) 2_665 ?
Fe1 P1 2.2724(6) 3_565 ?
Fe1 P1 2.2724(6) . ?
Fe1 Fe2 2.4058(5) 2_665 ?
Fe1 Fe2 2.4058(5) 3_565 ?
Fe1 Fe2 2.4059(5) . ?
Fe2 P2 2.2785(7) . ?
Fe2 P1 2.2845(7) . ?
Fe2 P2 2.2856(7) 3_565 ?
Fe2 Fe2 2.4006(6) 2_665 ?
Fe2 Fe2 2.4007(6) 3_565 ?
P1 C4A 1.845(10) . ?
P1 C1 1.869(3) . ?
P1 C4 1.900(13) . ?
P2 C10 1.847(17) . ?
P2 C7A 1.857(11) . ?
P2 C7 1.909(12) . ?
P2 C10A 1.912(14) . ?
C1 C3 1.496(7) . ?
C1 C2A 1.504(12) . ?
C1 C3A 1.568(8) . ?
C1 C2 1.587(11) . ?
C1 H1 1 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 C6 1.521(15) . ?
C4 C5 1.577(14) . ?
C4 H4 1 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 C9 1.521(11) . ?
C7 C8 1.542(12) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.56(3) . ?
C10 C12 1.57(2) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C2A H2A1 0.98 . ?
C2A H2A2 0.98 . ?
C2A H2A3 0.98 . ?
C3A H3A1 0.98 . ?
C3A H3A2 0.98 . ?
C3A H3A3 0.98 . ?
C4A C6A 1.497(13) . ?
C4A C5A 1.516(13) . ?
C4A H4A 1 . ?
C5A H5A1 0.98 . ?
C5A H5A2 0.98 . ?
C5A H5A3 0.98 . ?
C6A H6A1 0.98 . ?
C6A H6A2 0.98 . ?
C6A H6A3 0.98 . ?
C7A C9A 1.494(13) . ?
C7A C8A 1.532(12) . ?
C7A H7A 1 . ?
C8A H8A1 0.98 . ?
C8A H8A2 0.98 . ?
C8A H8A3 0.98 . ?
C9A H9A1 0.98 . ?
C9A H9A2 0.98 . ?
C9A H9A3 0.98 . ?
C10A C12A 1.42(3) . ?
C10A C11A 1.51(3) . ?
C10A H10A 1 . ?
C11A H11D 0.98 . ?
C11A H11E 0.98 . ?
C11A H11F 0.98 . ?
C12A H12D 0.98 . ?
C12A H12E 0.98 . ?
C12A H12F 0.98 . ?

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
P1 Fe1 P1 119.621(5) 2_665 3_565 ?
P1 Fe1 P1 119.621(5) 2_665 . ?
P1 Fe1 P1 119.621(4) 3_565 . ?
P1 Fe1 Fe2 58.379(19) 2_665 2_665 ?
P1 Fe1 Fe2 110.41(2) 3_565 2_665 ?
P1 Fe1 Fe2 109.10(2) . 2_665 ?
P1 Fe1 Fe2 109.10(2) 2_665 3_565 ?
P1 Fe1 Fe2 58.380(19) 3_565 3_565 ?
P1 Fe1 Fe2 110.41(2) . 3_565 ?
Fe2 Fe1 Fe2 59.857(18) 2_665 3_565 ?
P1 Fe1 Fe2 110.41(2) 2_665 . ?
P1 Fe1 Fe2 109.10(2) 3_565 . ?
P1 Fe1 Fe2 58.378(19) . . ?
Fe2 Fe1 Fe2 59.856(17) 2_665 . ?
Fe2 Fe1 Fe2 59.858(18) 3_565 . ?
P2 Fe2 P1 118.55(3) . . ?
P2 Fe2 P2 119.35(4) . 3_565 ?
P1 Fe2 P2 121.04(3) . 3_565 ?
P2 Fe2 Fe2 58.41(2) . 2_665 ?
P1 Fe2 Fe2 108.87(2) . 2_665 ?
P2 Fe2 Fe2 109.58(2) 3_565 2_665 ?
P2 Fe2 Fe2 109.83(2) . 3_565 ?
P1 Fe2 Fe2 110.177(19) . 3_565 ?
P2 Fe2 Fe2 58.12(2) 3_565 3_565 ?
Fe2 Fe2 Fe2 60 2_665 3_565 ?
P2 Fe2 Fe1 110.01(2) . . ?
P1 Fe2 Fe1 57.89(2) . . ?
P2 Fe2 Fe1 109.77(2) 3_565 . ?
Fe2 Fe2 Fe1 60.072(9) 2_665 . ?
Fe2 Fe2 Fe1 60.071(9) 3_565 . ?
C4A P1 C1 104.2(2) . . ?
C1 P1 C4 111.7(4) . . ?
C4A P1 Fe1 121.7(3) . . ?
C1 P1 Fe1 119.52(9) . . ?
C4 P1 Fe1 120.0(4) . . ?
C4A P1 Fe2 122.80(17) . . ?
C1 P1 Fe2 121.64(9) . . ?
C4 P1 Fe2 112.5(3) . . ?
Fe1 P1 Fe2 63.73(2) . . ?
C10 P2 C7 108.4(6) . . ?
C7A P2 C10A 108.2(6) . . ?
C10 P2 Fe2 117.5(5) . . ?
C7A P2 Fe2 126.1(2) . . ?
C7 P2 Fe2 117.7(3) . . ?
C10A P2 Fe2 116.4(5) . . ?
C10 P2 Fe2 123.9(5) . 2_665 ?
C7A P2 Fe2 116.7(3) . 2_665 ?
C7 P2 Fe2 119.7(3) . 2_665 ?
C10A P2 Fe2 120.4(5) . 2_665 ?
Fe2 P2 Fe2 63.47(2) . 2_665 ?
C2A C1 C3A 110.9(6) . . ?
C3 C1 C2 110.2(5) . . ?
C3 C1 P1 115.0(3) . . ?
C2A C1 P1 117.4(5) . . ?
C3A C1 P1 113.8(3) . . ?
C2 C1 P1 108.1(4) . . ?
C3 C1 H1 107.8 . . ?
C2 C1 H1 107.8 . . ?
P1 C1 H1 107.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 108.8(9) . . ?
C6 C4 P1 112.4(8) . . ?
C5 C4 P1 113.4(7) . . ?
C6 C4 H4 107.3 . . ?
C5 C4 H4 107.3 . . ?
P1 C4 H4 107.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C8 110.7(9) . . ?
C9 C7 P2 111.9(6) . . ?
C8 C7 P2 113.5(6) . . ?
C9 C7 H7 106.8 . . ?
C8 C7 H7 106.8 . . ?
P2 C7 H7 106.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 99.3(12) . . ?
C11 C10 P2 117.0(11) . . ?
C12 C10 P2 116.5(11) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
P2 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C2A H2A1 109.5 . . ?
C1 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1 C3A H3A1 109.5 . . ?
C1 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C1 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C6A C4A C5A 109.9(8) . . ?
C6A C4A P1 117.0(7) . . ?
C5A C4A P1 116.5(6) . . ?
C6A C4A H4A 103.8 . . ?
C5A C4A H4A 103.8 . . ?
P1 C4A H4A 103.8 . . ?
C4A C5A H5A1 109.5 . . ?
C4A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C4A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C4A C6A H6A1 109.5 . . ?
C4A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C4A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C9A C7A C8A 111.9(8) . . ?
C9A C7A P2 116.2(7) . . ?
C8A C7A P2 116.3(7) . . ?
C9A C7A H7A 103.4 . . ?
C8A C7A H7A 103.4 . . ?
P2 C7A H7A 103.4 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C12A C10A C11A 126.1(13) . . ?
C12A C10A P2 114.1(13) . . ?
C11A C10A P2 108.3(12) . . ?
C12A C10A H10A 101.3 . . ?
C11A C10A H10A 101.3 . . ?
P2 C10A H10A 101.3 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 P1 C1 C3 -43.3(6) . . . . ?
Fe1 P1 C1 C3 169.2(3) . . . . ?
Fe2 P1 C1 C3 93.5(3) . . . . ?
C4A P1 C1 C2A 48.6(6) . . . . ?
Fe1 P1 C1 C2A -91.5(5) . . . . ?
Fe2 P1 C1 C2A -167.1(5) . . . . ?
C4A P1 C1 C3A -83.4(5) . . . . ?
Fe1 P1 C1 C3A 136.6(4) . . . . ?
Fe2 P1 C1 C3A 61.0(4) . . . . ?
C4 P1 C1 C2 80.2(6) . . . . ?
Fe1 P1 C1 C2 -67.3(4) . . . . ?
Fe2 P1 C1 C2 -142.9(4) . . . . ?
C7 P2 C10 C11 56.2(12) . . . . ?
Fe2 P2 C10 C11 -80.2(11) . . . . ?
Fe2 P2 C10 C11 -155.4(8) 2_665 . . . ?
C7 P2 C10 C12 -60.9(12) . . . . ?
Fe2 P2 C10 C12 162.6(8) . . . . ?
Fe2 P2 C10 C12 87.5(11) 2_665 . . . ?
C1 P1 C4A C6A 53.8(6) . . . . ?
Fe1 P1 C4A C6A -167.2(5) . . . . ?
Fe2 P1 C4A C6A -90.0(6) . . . . ?
C1 P1 C4A C5A -79.1(7) . . . . ?
Fe1 P1 C4A C5A 59.9(6) . . . . ?
Fe2 P1 C4A C5A 137.1(5) . . . . ?
C10A P2 C7A C9A 82.4(9) . . . . ?
Fe2 P2 C7A C9A -132.5(5) . . . . ?
Fe2 P2 C7A C9A -57.1(6) 2_665 . . . ?
C10A P2 C7A C8A -52.6(9) . . . . ?
Fe2 P2 C7A C8A 92.5(6) . . . . ?
Fe2 P2 C7A C8A 167.9(5) 2_665 . . . ?




# start Validation Reply Form

_vrf_FORMU01_kk2ipds             
;
PROBLEM:There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C41 H96 Fe4 P6
            Atom count from the _atom_site data:  C36 H84.00493 Fe4 P6
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Six pentane molecules that were
	omitted from the model (unit cell) were included in the formula for calculation of the
	intensive properties.
;
_vrf_CELLZ01_kk2ipds             
;
PROBLEM: Difference between formula and atom_site contents detected.
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Six pentane molecules that were
	omitted from the model (unit cell) were included in the formula for calculation of the
	intensive properties.
;
_vrf_PLAT041_kk2ipds             
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Six pentane molecules that were
	omitted from the model (unit cell) were included in the formula for calculation of the
	intensive properties.
;
_vrf_PLAT044_kk2ipds             
;
PROBLEM: Calculated and Reported Density Dx  Differ by ..     0.0937 Check
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Six pentane molecules that were
	omitted from the model (unit cell) were included in the formula for calculation of the
	intensive properties.
;
_vrf_PLAT068_kk2ipds             
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check 
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Six pentane molecules that were
	omitted from the model (unit cell) were included in the formula for calculation of the
	intensive properties.
;
# end Validation Reply Form  
# END of CIF
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_raf5
_database_code_depnum_ccdc_archive 'CCDC 1911165'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_date             2020-05-24T17:17:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C33 H81 P6 Fe1 Si3, C12 H30 O6 Li1'
_chemical_formula_sum            'C45 H111 Fe O6 P6 Si3 Li1'
_chemical_formula_weight         1074.27

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.6278(6)
_cell_length_b                   17.5183(7)
_cell_length_c                   24.0113(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.002(3)
_cell_angle_gamma                90
_cell_volume                     7396.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    121(2)
_cell_measurement_reflns_used    18257
_cell_measurement_theta_min      3.5210
_cell_measurement_theta_max      26.6180
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    0.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2348

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.918

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      121(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector_area_resol_mean 10.4002
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_number            116535
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.351
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             16119
_reflns_number_gt                9564
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
'Those electron density maximum 2.6  is accompanied with deep holes and most likely are artifacts,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)+(0.1219P)²+4.4567P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16119
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0911
_refine_ls_wR_factor_ref         0.2647
_refine_ls_wR_factor_gt          0.2325
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.609
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.062

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5839(4) 0.0589(5) 0.3798(3) 0.154(3) Uani 1 1 d . . . . .
H1A H 0.556156 0.048446 0.343787 0.23 Uiso 1 1 calc R U . . .
H1B H 0.610887 0.012777 0.393049 0.23 Uiso 1 1 calc R U . . .
H1C H 0.54794 0.074419 0.40698 0.23 Uiso 1 1 calc R U . . .
C2 C 0.7050(4) 0.1543(6) 0.4418(2) 0.150(3) Uani 1 1 d . . . . .
H2A H 0.742495 0.195251 0.439254 0.226 Uiso 1 1 calc R U . . .
H2B H 0.667903 0.168933 0.468435 0.226 Uiso 1 1 calc R U . . .
H2C H 0.730849 0.107291 0.454503 0.226 Uiso 1 1 calc R U . . .
C3 C 0.6021(4) 0.2285(5) 0.3496(3) 0.144(3) Uani 1 1 d . . . . .
H3A H 0.575357 0.221286 0.312863 0.216 Uiso 1 1 calc R U . . .
H3B H 0.565264 0.240605 0.377067 0.216 Uiso 1 1 calc R U . . .
H3C H 0.638545 0.27053 0.34788 0.216 Uiso 1 1 calc R U . . .
C4 C 0.7950(3) -0.0598(3) 0.3001(3) 0.0959(16) Uani 1 1 d . . . . .
C5 C 0.7123(3) -0.0890(4) 0.3044(4) 0.136(3) Uani 1 1 d . . . . .
H5A H 0.70434 -0.101369 0.343359 0.204 Uiso 1 1 calc R U . . .
H5B H 0.676271 -0.04926 0.291184 0.204 Uiso 1 1 calc R U . . .
H5C H 0.704099 -0.134852 0.281336 0.204 Uiso 1 1 calc R U . . .
C6 C 0.8051(4) -0.0410(5) 0.2380(3) 0.141(3) Uani 1 1 d . . . . .
H6A H 0.770175 0.000107 0.225757 0.212 Uiso 1 1 calc R U . . .
H6B H 0.857627 -0.024671 0.233901 0.212 Uiso 1 1 calc R U . . .
H6C H 0.794082 -0.086544 0.215197 0.212 Uiso 1 1 calc R U . . .
C7 C 0.8494(4) -0.1249(4) 0.3215(4) 0.148(3) Uani 1 1 d . . . . .
H7A H 0.841625 -0.135448 0.360772 0.223 Uiso 1 1 calc R U . . .
H7B H 0.83864 -0.17102 0.29927 0.223 Uiso 1 1 calc R U . . .
H7C H 0.902185 -0.109147 0.317974 0.223 Uiso 1 1 calc R U . . .
C8 C 0.9046(2) 0.0592(3) 0.3556(2) 0.0834(14) Uani 1 1 d . . . . .
C9 C 0.9496(3) 0.0085(5) 0.3989(3) 0.145(3) Uani 1 1 d . . . . .
H9A H 0.922877 0.006596 0.433337 0.217 Uiso 1 1 calc R U . . .
H9B H 0.953828 -0.043249 0.383876 0.217 Uiso 1 1 calc R U . . .
H9C H 1.000524 0.029845 0.406972 0.217 Uiso 1 1 calc R U . . .
C10 C 0.9025(3) 0.1393(4) 0.3783(3) 0.125(2) Uani 1 1 d . . . . .
H10A H 0.876054 0.139337 0.412881 0.188 Uiso 1 1 calc R U . . .
H10B H 0.954531 0.157988 0.386019 0.188 Uiso 1 1 calc R U . . .
H10C H 0.875434 0.172533 0.350758 0.188 Uiso 1 1 calc R U . . .
C11 C 0.9453(3) 0.0621(4) 0.3032(3) 0.112(2) Uani 1 1 d . . . . .
H11A H 0.947639 0.010646 0.287309 0.168 Uiso 1 1 calc R U . . .
H11B H 0.917861 0.095977 0.276264 0.168 Uiso 1 1 calc R U . . .
H11C H 0.996958 0.081432 0.311524 0.168 Uiso 1 1 calc R U . . .
C15 C 0.9812(3) 0.1938(3) 0.1476(2) 0.0946(15) Uani 1 1 d . . . . .
C16 C 1.0357(3) 0.1871(3) 0.2007(3) 0.1071(18) Uani 1 1 d . . . . .
H16A H 1.067809 0.23276 0.204368 0.161 Uiso 1 1 calc R U . . .
H16B H 1.005956 0.182494 0.233529 0.161 Uiso 1 1 calc R U . . .
H16C H 1.067867 0.141841 0.197885 0.161 Uiso 1 1 calc R U . . .
C17 C 0.9319(4) 0.1207(3) 0.1436(3) 0.118(2) Uani 1 1 d . . . . .
H17A H 0.896677 0.123249 0.110253 0.177 Uiso 1 1 calc R U . . .
H17B H 0.964874 0.075935 0.141244 0.177 Uiso 1 1 calc R U . . .
H17C H 0.902964 0.116588 0.176888 0.177 Uiso 1 1 calc R U . . .
C18 C 1.0303(5) 0.2000(4) 0.0965(3) 0.138(3) Uani 1 1 d . . . . .
H18A H 1.061131 0.246544 0.099595 0.206 Uiso 1 1 calc R U . . .
H18B H 1.063785 0.155418 0.095464 0.206 Uiso 1 1 calc R U . . .
H18C H 0.996969 0.201883 0.062068 0.206 Uiso 1 1 calc R U . . .
C19 C 0.8665(3) 0.3098(4) 0.0910(2) 0.0996(18) Uani 1 1 d . . . . .
C20 C 0.8209(5) 0.2433(5) 0.0671(3) 0.168(4) Uani 1 1 d . . . . .
H20A H 0.855517 0.20271 0.056705 0.252 Uiso 1 1 calc R U . . .
H20B H 0.787957 0.223871 0.095144 0.252 Uiso 1 1 calc R U . . .
H20C H 0.789648 0.259906 0.033998 0.252 Uiso 1 1 calc R U . . .
C21 C 0.9158(4) 0.3408(5) 0.0462(2) 0.137(3) Uani 1 1 d . . . . .
H21A H 0.945703 0.384216 0.061324 0.206 Uiso 1 1 calc R U . . .
H21B H 0.950117 0.300645 0.034828 0.206 Uiso 1 1 calc R U . . .
H21C H 0.883103 0.357565 0.01382 0.206 Uiso 1 1 calc R U . . .
C22 C 0.8159(5) 0.3745(5) 0.1079(3) 0.157(3) Uani 1 1 d . . . . .
H22A H 0.847492 0.416599 0.123176 0.236 Uiso 1 1 calc R U . . .
H22B H 0.784573 0.392374 0.075159 0.236 Uiso 1 1 calc R U . . .
H22C H 0.782882 0.356339 0.136305 0.236 Uiso 1 1 calc R U . . .
C23 C 0.5732(5) 0.3602(4) 0.0947(3) 0.141(3) Uani 1 1 d . . . . .
H23A H 0.625026 0.358699 0.082314 0.212 Uiso 1 1 calc R U . . .
H23B H 0.540352 0.326646 0.070919 0.212 Uiso 1 1 calc R U . . .
H23C H 0.553813 0.412546 0.092035 0.212 Uiso 1 1 calc R U . . .
C24 C 0.6330(4) 0.3946(3) 0.2152(3) 0.117(2) Uani 1 1 d . . . . .
H24A H 0.685758 0.393274 0.204851 0.175 Uiso 1 1 calc R U . . .
H24B H 0.612714 0.446398 0.209952 0.175 Uiso 1 1 calc R U . . .
H24C H 0.631051 0.37966 0.254376 0.175 Uiso 1 1 calc R U . . .
C25 C 0.4742(3) 0.3306(5) 0.1907(4) 0.149(3) Uani 1 1 d . . . . .
H25A H 0.442519 0.295419 0.167461 0.223 Uiso 1 1 calc R U . . .
H25B H 0.472959 0.315984 0.230013 0.223 Uiso 1 1 calc R U . . .
H25C H 0.454622 0.382722 0.185588 0.223 Uiso 1 1 calc R U . . .
C26 C 0.5078(5) 0.0685(4) 0.1727(4) 0.139(3) Uani 1 1 d . . . . .
C27 C 0.4671(6) 0.1137(7) 0.2176(5) 0.198(5) Uani 1 1 d . . . . .
H27A H 0.431666 0.150404 0.19925 0.297 Uiso 1 1 calc R U . . .
H27B H 0.439014 0.078096 0.240001 0.297 Uiso 1 1 calc R U . . .
H27C H 0.504991 0.140984 0.241881 0.297 Uiso 1 1 calc R U . . .
C28 C 0.5628(6) 0.0116(4) 0.2000(4) 0.182(4) Uani 1 1 d . . . . .
H28A H 0.601825 0.038625 0.223409 0.272 Uiso 1 1 calc R U . . .
H28B H 0.535222 -0.023471 0.223226 0.272 Uiso 1 1 calc R U . . .
H28C H 0.58693 -0.017501 0.171203 0.272 Uiso 1 1 calc R U . . .
C29 C 0.4479(5) 0.0221(5) 0.1365(4) 0.192(5) Uani 1 1 d . . . . .
H29A H 0.410899 0.057097 0.11785 0.288 Uiso 1 1 calc R U . . .
H29B H 0.473293 -0.007085 0.108342 0.288 Uiso 1 1 calc R U . . .
H29C H 0.421584 -0.013056 0.160365 0.288 Uiso 1 1 calc R U . . .
C30 C 0.6171(4) 0.1004(3) 0.0784(3) 0.122(2) Uani 1 1 d . . . . .
C31 C 0.6928(5) 0.0693(4) 0.1037(4) 0.158(3) Uani 1 1 d . . . . .
H31A H 0.719336 0.109269 0.125987 0.237 Uiso 1 1 calc R U . . .
H31B H 0.68338 0.025486 0.127652 0.237 Uiso 1 1 calc R U . . .
H31C H 0.724213 0.053228 0.073724 0.237 Uiso 1 1 calc R U . . .
C32 C 0.5772(6) 0.0355(5) 0.0437(4) 0.181(4) Uani 1 1 d . . . . .
H32A H 0.528272 0.053886 0.026906 0.272 Uiso 1 1 calc R U . . .
H32B H 0.609412 0.019656 0.014113 0.272 Uiso 1 1 calc R U . . .
H32C H 0.56858 -0.008085 0.068041 0.272 Uiso 1 1 calc R U . . .
C33 C 0.6344(5) 0.1656(4) 0.0376(3) 0.145(3) Uani 1 1 d . . . . .
H33A H 0.586591 0.186492 0.020836 0.218 Uiso 1 1 calc R U . . .
H33B H 0.66297 0.205994 0.058077 0.218 Uiso 1 1 calc R U . . .
H33C H 0.664716 0.145563 0.008201 0.218 Uiso 1 1 calc R U . . .
P1 P 0.73209(7) 0.10896(8) 0.30641(5) 0.0792(4) Uani 1 1 d . . . . .
P2 P 0.80299(6) 0.02400(8) 0.35012(5) 0.0738(3) Uani 1 1 d . . . . .
P3 P 0.85608(7) 0.25830(9) 0.22233(5) 0.0842(4) Uani 1 1 d . . . . .
P4 P 0.92962(7) 0.28707(8) 0.15679(5) 0.0755(3) Uani 1 1 d . . . . .
P5 P 0.62253(9) 0.21299(7) 0.18452(8) 0.1114(6) Uani 1 1 d . . . . .
P6 P 0.54930(9) 0.14489(8) 0.12787(8) 0.1102(6) Uani 1 1 d . . . . .
Fe1 Fe 0.74164(3) 0.19242(3) 0.23082(2) 0.05675(19) Uani 1 1 d . . . . .
Si1 Si 0.65451(8) 0.13801(11) 0.37109(6) 0.0922(5) Uani 1 1 d . . . . .
Si3 Si 0.57423(8) 0.32648(8) 0.16979(8) 0.0956(5) Uani 1 1 d . . . . .
Si2 Si 0.8816(6) 0.3575(10) 0.2757(8) 0.055(5) Uani 0.25(5) 1 d . . P A 1
C12 C 0.879(3) 0.450(3) 0.249(2) 0.094(8) Uani 0.25(5) 1 d . . P A 1
H12A H 0.826735 0.461489 0.233562 0.141 Uiso 0.25(5) 1 calc R U P A 1
H12B H 0.893715 0.486334 0.278314 0.141 Uiso 0.25(5) 1 calc R U P A 1
H12C H 0.913526 0.453865 0.218744 0.141 Uiso 0.25(5) 1 calc R U P A 1
C13 C 0.807(2) 0.359(3) 0.346(2) 0.094(8) Uani 0.25(5) 1 d . . P A 1
H13A H 0.806847 0.307714 0.363247 0.141 Uiso 0.25(5) 1 calc R U P A 1
H13B H 0.826712 0.395814 0.374214 0.141 Uiso 0.25(5) 1 calc R U P A 1
H13C H 0.755536 0.372674 0.332621 0.141 Uiso 0.25(5) 1 calc R U P A 1
C14 C 0.988(2) 0.324(2) 0.309(2) 0.094(8) Uani 0.25(5) 1 d . . P A 1
H14A H 0.985108 0.27188 0.323541 0.141 Uiso 0.25(5) 1 calc R U P A 1
H14B H 1.024353 0.326149 0.280293 0.141 Uiso 0.25(5) 1 calc R U P A 1
H14C H 1.004543 0.358618 0.339862 0.141 Uiso 0.25(5) 1 calc R U P A 1
Si2A Si 0.8791(4) 0.3509(6) 0.2846(6) 0.107(3) Uani 0.75(5) 1 d . . P A 2
C12A C 0.8634(17) 0.4505(14) 0.2509(12) 0.178(9) Uani 0.75(5) 1 d . . P A 2
H12D H 0.899342 0.45781 0.222 0.267 Uiso 0.75(5) 1 calc R U P A 2
H12E H 0.811287 0.454122 0.234107 0.267 Uiso 0.75(5) 1 calc R U P A 2
H12F H 0.871741 0.489992 0.279596 0.267 Uiso 0.75(5) 1 calc R U P A 2
C13A C 0.8133(9) 0.3410(13) 0.3360(7) 0.124(5) Uani 0.75(5) 1 d . . P A 2
H13D H 0.761665 0.339554 0.318084 0.187 Uiso 0.75(5) 1 calc R U P A 2
H13E H 0.823612 0.29358 0.356739 0.187 Uiso 0.75(5) 1 calc R U P A 2
H13F H 0.818143 0.384486 0.36168 0.187 Uiso 0.75(5) 1 calc R U P A 2
C14A C 0.9772(7) 0.3543(14) 0.3137(6) 0.107(4) Uani 0.75(5) 1 d . . P A 2
H14D H 1.011349 0.359809 0.283445 0.161 Uiso 0.75(5) 1 calc R U P A 2
H14E H 0.98385 0.397876 0.339177 0.161 Uiso 0.75(5) 1 calc R U P A 2
H14F H 0.989319 0.306971 0.334236 0.161 Uiso 0.75(5) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si1 1.884(7) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 Si1 1.883(6) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 Si1 1.888(8) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 C6 1.548(9) . ?
C4 C7 1.554(8) . ?
C4 C5 1.555(8) . ?
C4 P2 1.897(6) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 C11 1.492(7) . ?
C8 C10 1.506(9) . ?
C8 C9 1.544(7) . ?
C8 P2 1.891(5) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C15 C17 1.547(8) . ?
C15 C16 1.547(8) . ?
C15 C18 1.554(8) . ?
C15 P4 1.890(6) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C20 1.506(9) . ?
C19 C22 1.515(10) . ?
C19 C21 1.528(8) . ?
C19 P4 1.910(5) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 Si3 1.896(7) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 Si3 1.877(6) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 Si3 1.868(7) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C28 1.509(10) . ?
C26 C29 1.551(8) . ?
C26 C27 1.554(13) . ?
C26 P6 1.895(7) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C31 1.528(9) . ?
C30 C32 1.549(8) . ?
C30 C33 1.549(9) . ?
C30 P6 1.909(8) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
P1 P2 2.1669(16) . ?
P1 Si1 2.1993(17) . ?
P1 Fe1 2.3459(13) . ?
P3 P4 2.1670(17) . ?
P3 Si2 2.187(16) . ?
P3 Si2A 2.224(8) . ?
P3 Fe1 2.3453(14) . ?
P5 P6 2.1667(18) . ?
P5 Si3 2.1820(19) . ?
P5 Fe1 2.3341(13) . ?
Si2 C12 1.74(7) . ?
Si2 C14 2.07(4) . ?
Si2 C13 2.21(6) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
Si2A C13A 1.76(2) . ?
Si2A C14A 1.821(13) . ?
Si2A C12A 1.93(3) . ?
C12A H12D 0.98 . ?
C12A H12E 0.98 . ?
C12A H12F 0.98 . ?
C13A H13D 0.98 . ?
C13A H13E 0.98 . ?
C13A H13F 0.98 . ?
C14A H14D 0.98 . ?
C14A H14E 0.98 . ?
C14A H14F 0.98 . ?

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
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C7 111.4(5) . . ?
C6 C4 C5 107.8(5) . . ?
C7 C4 C5 107.2(5) . . ?
C6 C4 P2 115.9(5) . . ?
C7 C4 P2 109.9(5) . . ?
C5 C4 P2 103.9(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C8 C10 107.4(5) . . ?
C11 C8 C9 109.5(5) . . ?
C10 C8 C9 108.5(5) . . ?
C11 C8 P2 117.4(4) . . ?
C10 C8 P2 106.3(4) . . ?
C9 C8 P2 107.4(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C15 C16 107.5(5) . . ?
C17 C15 C18 110.5(5) . . ?
C16 C15 C18 108.0(6) . . ?
C17 C15 P4 116.7(4) . . ?
C16 C15 P4 104.2(4) . . ?
C18 C15 P4 109.4(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C22 111.9(7) . . ?
C20 C19 C21 108.8(6) . . ?
C22 C19 C21 107.3(6) . . ?
C20 C19 P4 114.7(4) . . ?
C22 C19 P4 104.7(4) . . ?
C21 C19 P4 109.2(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C29 106.8(6) . . ?
C28 C26 C27 110.4(8) . . ?
C29 C26 C27 109.0(8) . . ?
C28 C26 P6 116.9(6) . . ?
C29 C26 P6 109.1(5) . . ?
C27 C26 P6 104.5(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C32 107.7(6) . . ?
C31 C30 C33 108.0(6) . . ?
C32 C30 C33 107.6(6) . . ?
C31 C30 P6 117.7(5) . . ?
C32 C30 P6 110.8(6) . . ?
C33 C30 P6 104.6(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P2 P1 Si1 100.54(7) . . ?
P2 P1 Fe1 137.11(6) . . ?
Si1 P1 Fe1 118.94(7) . . ?
C8 P2 C4 109.0(3) . . ?
C8 P2 P1 108.75(17) . . ?
C4 P2 P1 102.12(18) . . ?
P4 P3 Si2 97.5(4) . . ?
P4 P3 Si2A 103.2(4) . . ?
P4 P3 Fe1 137.68(7) . . ?
Si2 P3 Fe1 118.9(3) . . ?
Si2A P3 Fe1 114.7(3) . . ?
C15 P4 C19 109.9(3) . . ?
C15 P4 P3 101.61(18) . . ?
C19 P4 P3 107.81(19) . . ?
P6 P5 Si3 101.03(7) . . ?
P6 P5 Fe1 133.69(8) . . ?
Si3 P5 Fe1 123.08(7) . . ?
C26 P6 C30 110.3(4) . . ?
C26 P6 P5 105.6(2) . . ?
C30 P6 P5 104.14(18) . . ?
P5 Fe1 P3 129.29(6) . . ?
P5 Fe1 P1 110.73(6) . . ?
P3 Fe1 P1 118.85(5) . . ?
C2 Si1 C1 106.6(4) . . ?
C2 Si1 C3 108.0(4) . . ?
C1 Si1 C3 109.5(4) . . ?
C2 Si1 P1 113.2(2) . . ?
C1 Si1 P1 110.9(3) . . ?
C3 Si1 P1 108.5(2) . . ?
C25 Si3 C24 108.2(4) . . ?
C25 Si3 C23 107.3(4) . . ?
C24 Si3 C23 108.8(3) . . ?
C25 Si3 P5 110.9(3) . . ?
C24 Si3 P5 106.97(19) . . ?
C23 Si3 P5 114.5(2) . . ?
C12 Si2 C14 114(2) . . ?
C12 Si2 P3 121.3(17) . . ?
C14 Si2 P3 98.5(13) . . ?
C12 Si2 C13 106(2) . . ?
C14 Si2 C13 105.8(18) . . ?
P3 Si2 C13 110.3(11) . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13A Si2A C14A 112.8(10) . . ?
C13A Si2A C12A 107.4(10) . . ?
C14A Si2A C12A 103.6(10) . . ?
C13A Si2A P3 107.5(6) . . ?
C14A Si2A P3 113.9(7) . . ?
C12A Si2A P3 111.3(10) . . ?
Si2A C12A H12D 109.5 . . ?
Si2A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
Si2A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
Si2A C13A H13D 109.5 . . ?
Si2A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
Si2A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
Si2A C14A H14D 109.5 . . ?
Si2A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
Si2A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C8 P2 C4 40.4(5) . . . . ?
C10 C8 P2 C4 160.6(4) . . . . ?
C9 C8 P2 C4 -83.4(5) . . . . ?
C11 C8 P2 P1 -70.2(5) . . . . ?
C10 C8 P2 P1 50.1(4) . . . . ?
C9 C8 P2 P1 166.1(4) . . . . ?
C6 C4 P2 C8 -68.1(5) . . . . ?
C7 C4 P2 C8 59.2(5) . . . . ?
C5 C4 P2 C8 173.7(4) . . . . ?
C6 C4 P2 P1 46.8(4) . . . . ?
C7 C4 P2 P1 174.2(4) . . . . ?
C5 C4 P2 P1 -71.3(4) . . . . ?
C17 C15 P4 C19 -67.4(5) . . . . ?
C16 C15 P4 C19 174.3(4) . . . . ?
C18 C15 P4 C19 59.0(5) . . . . ?
C17 C15 P4 P3 46.6(5) . . . . ?
C16 C15 P4 P3 -71.7(4) . . . . ?
C18 C15 P4 P3 173.0(4) . . . . ?
C28 C26 P6 C30 47.3(7) . . . . ?
C29 C26 P6 C30 -74.0(7) . . . . ?
C27 C26 P6 C30 169.6(5) . . . . ?
C28 C26 P6 P5 -64.7(7) . . . . ?
C29 C26 P6 P5 174.1(6) . . . . ?
C27 C26 P6 P5 57.6(6) . . . . ?




# start Validation Reply Form
_vrf_PLAT094_raf5                
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.26 Report
RESPONSE: Disorder model of the phosphorous atoms and the trimethylssilyl group
;
_vrf_PLAT910_raf5                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         31 Note  
RESPONSE: Beamstop theta-min limit set too high
;
_vrf_CHEMW01_raf5                
;
PROBLEM: The difference between the given and expected weight for
            compound is greater 1 mass unit. Check that all hydrogen
            atoms have been taken into account. 
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Four Li(DME)3 molecules 
	that were omitted from the model (unit cell) were included in the formula 
	for calculation of the intensive properties.
;
_vrf_DIFMX02_raf5                
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Four Li(DME)3 molecules 
	that were omitted from the model (unit cell) were included in the formula 
	for calculation of the intensive properties.
;
_vrf_FORMU01_raf5                
;
PROBLEM: There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C45 H111 Fe1 Li1 O6 P6 Si3
            Atom count from the _atom_site data:  C33 H81 Fe1 P6 Si3
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Four Li(DME)3 molecules 
	that were omitted from the model (unit cell) were included in the formula 
	for calculation of the intensive properties.
;
_vrf_CELLZ01_raf5                
;
PROBLEM: Difference between formula and atom_site contents detected.
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Four Li(DME)3 molecules 
	that were omitted from the model (unit cell) were included in the formula 
	for calculation of the intensive properties.
;
_vrf_PLAT041_raf5                
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Four Li(DME)3 molecules 
	that were omitted from the model (unit cell) were included in the formula 
	for calculation of the intensive properties.
;
_vrf_PLAT042_raf5                
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check 
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Four Li(DME)3 molecules 
	that were omitted from the model (unit cell) were included in the formula 
	for calculation of the intensive properties.
;
_vrf_PLAT044_raf5                
;
PROBLEM: Calculated and Reported Density Dx  Differ by ..     0.2431 Check 
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Four Li(DME)3 molecules that were
	omitted from the model (unit cell) were included in the formula for calculation of the
	intensive properties.
;
_vrf_PLAT068_raf5                
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check 
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Four Li(DME)3 molecules 
	that were omitted from the model (unit cell) were included in the formula 
	for calculation of the intensive properties.
;
# end Validation Reply Form  
# END of CIF
_chemical_properties_physical    
Air-sensitive,Moisture-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_kk18ipds
_database_code_depnum_ccdc_archive 'CCDC 1911163'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-06-02 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_date             2018-10-22T23:15:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'2(C50 H70 Fe2 P5), 2(C12 H30 Li O6), 0.5(C4 H10 O2)'
_chemical_formula_sum            'C126 H205 Fe4 Li2 O13 P10'
_chemical_formula_weight         2474.87

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8564(3)
_cell_length_b                   22.9887(6)
_cell_length_c                   25.0177(7)
_cell_angle_alpha                86.698(2)
_cell_angle_beta                 89.512(2)
_cell_angle_gamma                83.754(2)
_cell_volume                     6767.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    50211
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.19
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2650

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.8876
_exptl_absorpt_correction_T_max  0.9598
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 4 0.0620
1 1 -2 0.0670
-1 -1 -4 0.0630
-1 1 0 0.0690
1 -1 0 0.0540
1 0 0 0.1030

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 273 frames, detector distance = 120 mm
;
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_number            52159
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.379
_diffrn_reflns_theta_max         26.89
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.965
_reflns_Friedel_coverage         0
_reflns_number_total             28177
_reflns_number_gt                19444
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²+6.5849P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         28177
_refine_ls_number_parameters     1420
_refine_ls_number_restraints     9
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2450(4) 0.8970(2) 0.77119(16) 0.0469(11) Uani 1 1 d . . . . .
C2 C 0.1571(6) 0.9468(3) 0.7525(3) 0.097(3) Uani 1 1 d . . . . .
H2A H 0.128449 0.968434 0.783267 0.145 Uiso 1 1 calc R U . . .
H2B H 0.192004 0.973288 0.726755 0.145 Uiso 1 1 calc R U . . .
H2C H 0.094208 0.930816 0.735235 0.145 Uiso 1 1 calc R U . . .
C3 C 0.2922(7) 0.8621(4) 0.7253(3) 0.119(4) Uani 1 1 d . . . . .
H3A H 0.329678 0.887635 0.699746 0.178 Uiso 1 1 calc R U . . .
H3B H 0.347303 0.829928 0.739001 0.178 Uiso 1 1 calc R U . . .
H3C H 0.230269 0.846026 0.707389 0.178 Uiso 1 1 calc R U . . .
C4 C 0.1877(5) 0.8570(3) 0.81008(19) 0.0636(15) Uani 1 1 d . . . . .
H4A H 0.156666 0.879238 0.840125 0.095 Uiso 1 1 calc R U . . .
H4B H 0.126134 0.840963 0.791882 0.095 Uiso 1 1 calc R U . . .
H4C H 0.243167 0.824865 0.823493 0.095 Uiso 1 1 calc R U . . .
C5 C 0.3133(3) 0.95732(16) 0.86436(14) 0.0306(7) Uani 1 1 d . . . . .
C6 C 0.3447(3) 0.93347(17) 0.91512(15) 0.0337(8) Uani 1 1 d . . . . .
H6 H 0.392149 0.897368 0.918195 0.04 Uiso 1 1 calc R U . . .
C7 C 0.3094(3) 0.96040(19) 0.96107(15) 0.0397(9) Uani 1 1 d . . . . .
H7 H 0.334996 0.943603 0.994996 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2374(4) 1.0114(2) 0.95799(17) 0.0459(10) Uani 1 1 d . . . . .
H8 H 0.212164 1.029814 0.989628 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2024(4) 1.0355(2) 0.9086(2) 0.0502(11) Uani 1 1 d . . . . .
H9 H 0.150973 1.070276 0.906208 0.06 Uiso 1 1 calc R U . . .
C10 C 0.2412(3) 1.00966(19) 0.86226(17) 0.0415(9) Uani 1 1 d . . . . .
H10 H 0.218389 1.027862 0.828448 0.05 Uiso 1 1 calc R U . . .
C11 C 0.5572(9) 0.9449(3) 0.6128(3) 0.0291(16) Uani 0.672(12) 1 d . . P A .
C12 C 0.4671(9) 0.9899(3) 0.5886(3) 0.067(3) Uani 0.672(12) 1 d . . P A 1
H12A H 0.398047 0.990347 0.61045 0.101 Uiso 0.672(12) 1 calc R U P A 1
H12B H 0.494394 1.028697 0.587516 0.101 Uiso 0.672(12) 1 calc R U P A 1
H12C H 0.450453 0.979886 0.552185 0.101 Uiso 0.672(12) 1 calc R U P A 1
C13 C 0.6620(8) 0.9450(3) 0.5789(2) 0.050(2) Uani 0.672(12) 1 d . . P A 1
H13A H 0.721331 0.915905 0.59412 0.075 Uiso 0.672(12) 1 calc R U P A 1
H13B H 0.644582 0.935126 0.542449 0.075 Uiso 0.672(12) 1 calc R U P A 1
H13C H 0.688523 0.983937 0.577779 0.075 Uiso 0.672(12) 1 calc R U P A 1
C14 C 0.5114(10) 0.8832(4) 0.6147(4) 0.041(2) Uani 0.672(12) 1 d . . P A 1
H14A H 0.443081 0.884077 0.637052 0.061 Uiso 0.672(12) 1 calc R U P A 1
H14B H 0.493021 0.87364 0.578332 0.061 Uiso 0.672(12) 1 calc R U P A 1
H14C H 0.569669 0.853448 0.629839 0.061 Uiso 0.672(12) 1 calc R U P A 1
C11A C 0.5204(11) 0.9398(7) 0.6183(6) 0.020(4) Uiso 0.328(12) 1 d . . P A 2
C12A C 0.4007(11) 0.9641(6) 0.6062(5) 0.041(3) Uiso 0.328(12) 1 d . . P A 2
H22D H 0.391038 1.006098 0.61203 0.062 Uiso 0.328(12) 1 calc R U P A 2
H22E H 0.383436 0.957955 0.56885 0.062 Uiso 0.328(12) 1 calc R U P A 2
H22F H 0.349176 0.943995 0.629887 0.062 Uiso 0.328(12) 1 calc R U P A 2
C13A C 0.5960(15) 0.9678(8) 0.5747(6) 0.050(4) Uiso 0.328(12) 1 d . . P A 2
H13D H 0.600391 1.009278 0.580775 0.075 Uiso 0.328(12) 1 calc R U P A 2
H13E H 0.672326 0.948634 0.568002 0.075 Uiso 0.328(12) 1 calc R U P A 2
H13F H 0.54771 0.964706 0.543657 0.075 Uiso 0.328(12) 1 calc R U P A 2
C14A C 0.5433(18) 0.8774(10) 0.6108(10) 0.038(6) Uiso 0.328(12) 1 d . . P A 2
H14D H 0.622847 0.864293 0.619284 0.058 Uiso 0.328(12) 1 calc R U P A 2
H14E H 0.494031 0.855866 0.634501 0.058 Uiso 0.328(12) 1 calc R U P A 2
H14F H 0.528291 0.869825 0.573464 0.058 Uiso 0.328(12) 1 calc R U P A 2
C15 C 0.6835(3) 0.89988(16) 0.70348(14) 0.0310(7) Uani 1 1 d . . . . .
C16 C 0.7969(4) 0.89737(18) 0.68725(16) 0.0417(9) Uani 1 1 d . . . . .
H16 H 0.822239 0.929004 0.665977 0.05 Uiso 1 1 calc R U . . .
C17 C 0.8727(4) 0.8489(2) 0.70205(18) 0.0464(10) Uani 1 1 d . . . . .
H17 H 0.949668 0.847952 0.690957 0.056 Uiso 1 1 calc R U . . .
C18 C 0.8384(4) 0.80228(19) 0.73246(16) 0.0445(10) Uani 1 1 d . . . . .
H18 H 0.890818 0.76907 0.741798 0.053 Uiso 1 1 calc R U . . .
C19 C 0.7281(4) 0.80422(18) 0.74912(17) 0.0427(9) Uani 1 1 d . . . . .
H19 H 0.704038 0.772525 0.770755 0.051 Uiso 1 1 calc R U . . .
C20 C 0.6508(3) 0.85238(16) 0.73456(14) 0.0337(8) Uani 1 1 d . . . . .
H20 H 0.574122 0.852825 0.746061 0.04 Uiso 1 1 calc R U . . .
C21 C 0.7179(3) 0.97248(15) 0.85023(13) 0.0277(7) Uani 1 1 d . . . . .
C22 C 0.8017(4) 0.93998(19) 0.81381(16) 0.0447(10) Uani 1 1 d . . . . .
H22A H 0.839614 0.9682 0.791181 0.067 Uiso 1 1 calc R U . . .
H22B H 0.858342 0.914981 0.835438 0.067 Uiso 1 1 calc R U . . .
H22C H 0.761541 0.915628 0.791152 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6573(4) 0.9307(2) 0.8860(2) 0.0547(12) Uani 1 1 d . . . . .
H23A H 0.603587 0.95307 0.909076 0.082 Uiso 1 1 calc R U . . .
H23B H 0.615987 0.906284 0.863858 0.082 Uiso 1 1 calc R U . . .
H23C H 0.712788 0.905638 0.908144 0.082 Uiso 1 1 calc R U . . .
C24 C 0.7881(4) 1.00879(18) 0.88492(15) 0.0404(9) Uani 1 1 d . . . . .
H24A H 0.737434 1.030919 0.909478 0.061 Uiso 1 1 calc R U . . .
H24B H 0.844265 0.9824 0.90557 0.061 Uiso 1 1 calc R U . . .
H24C H 0.827051 1.036062 0.861701 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5739(3) 1.07824(15) 0.85955(13) 0.0253(7) Uani 1 1 d . . . . .
C26 C 0.4976(3) 1.06808(16) 0.90112(13) 0.0290(7) Uani 1 1 d . . . . .
H26 H 0.459342 1.033825 0.902099 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4773(3) 1.10763(18) 0.94105(15) 0.0358(8) Uani 1 1 d . . . . .
H27 H 0.424897 1.100443 0.968974 0.043 Uiso 1 1 calc R U . . .
C28 C 0.5330(3) 1.15717(18) 0.94007(15) 0.0370(9) Uani 1 1 d . . . . .
H28 H 0.520519 1.183619 0.967865 0.044 Uiso 1 1 calc R U . . .
C29 C 0.6065(3) 1.16848(16) 0.89909(15) 0.0333(8) Uani 1 1 d . . . . .
H29 H 0.643466 1.203184 0.898145 0.04 Uiso 1 1 calc R U . . .
C30 C 0.6272(3) 1.12915(16) 0.85881(14) 0.0297(7) Uani 1 1 d . . . . .
H30 H 0.678268 1.137287 0.83058 0.036 Uiso 1 1 calc R U . . .
C31 C 0.3396(3) 1.16200(16) 0.74469(14) 0.0298(7) Uani 1 1 d . . . . .
C32 C 0.3756(5) 1.1660(2) 0.80180(17) 0.0599(15) Uani 1 1 d . . . . .
H32A H 0.458612 1.162689 0.803645 0.09 Uiso 1 1 calc R U . . .
H32B H 0.343992 1.203748 0.81484 0.09 Uiso 1 1 calc R U . . .
H32C H 0.347691 1.134103 0.824096 0.09 Uiso 1 1 calc R U . . .
C33 C 0.3809(5) 1.2138(2) 0.7118(2) 0.0590(13) Uani 1 1 d . . . . .
H33A H 0.358475 1.21224 0.674298 0.089 Uiso 1 1 calc R U . . .
H33B H 0.346852 1.25056 0.725868 0.089 Uiso 1 1 calc R U . . .
H33C H 0.463697 1.21164 0.714042 0.089 Uiso 1 1 calc R U . . .
C34 C 0.2115(4) 1.1671(2) 0.7424(2) 0.0640(15) Uani 1 1 d . . . . .
H34A H 0.187268 1.164595 0.705347 0.096 Uiso 1 1 calc R U . . .
H34B H 0.183918 1.135261 0.764844 0.096 Uiso 1 1 calc R U . . .
H34C H 0.180219 1.204905 0.755588 0.096 Uiso 1 1 calc R U . . .
C35 C 0.3346(3) 1.09767(16) 0.65187(14) 0.0311(7) Uani 1 1 d . . . . .
C36 C 0.3821(3) 1.12613(19) 0.60804(14) 0.0383(9) Uani 1 1 d . . . . .
H36 H 0.451622 1.142363 0.612274 0.046 Uiso 1 1 calc R U . . .
C37 C 0.3300(4) 1.1313(2) 0.55821(15) 0.0506(11) Uani 1 1 d . . . . .
H37 H 0.364943 1.149902 0.528528 0.061 Uiso 1 1 calc R U . . .
C38 C 0.2275(4) 1.1094(2) 0.55191(16) 0.0471(11) Uani 1 1 d . . . . .
H38 H 0.1914 1.113158 0.517942 0.057 Uiso 1 1 calc R U . . .
C39 C 0.1778(3) 1.0821(2) 0.59467(16) 0.0431(10) Uani 1 1 d . . . . .
H39 H 0.106925 1.067275 0.59039 0.052 Uiso 1 1 calc R U . . .
C40 C 0.2308(3) 1.07620(19) 0.64432(16) 0.0400(9) Uani 1 1 d . . . . .
H40 H 0.195641 1.057132 0.673661 0.048 Uiso 1 1 calc R U . . .
C41 C 0.8600(3) 1.11284(16) 0.70104(14) 0.0295(7) Uani 1 1 d . . . . .
C42 C 0.8969(4) 1.0525(2) 0.6808(2) 0.0492(11) Uani 1 1 d . . . . .
H42A H 0.856949 1.023151 0.700949 0.074 Uiso 1 1 calc R U . . .
H42B H 0.878594 1.052432 0.642696 0.074 Uiso 1 1 calc R U . . .
H42C H 0.97888 1.043169 0.685777 0.074 Uiso 1 1 calc R U . . .
C43 C 0.8920(3) 1.1120(2) 0.76002(15) 0.0437(10) Uani 1 1 d . . . . .
H43A H 0.868907 1.150517 0.773837 0.066 Uiso 1 1 calc R U . . .
H43B H 0.853447 1.082174 0.780301 0.066 Uiso 1 1 calc R U . . .
H43C H 0.974313 1.102693 0.763801 0.066 Uiso 1 1 calc R U . . .
C44 C 0.9219(3) 1.15860(18) 0.66981(16) 0.0370(8) Uani 1 1 d . . . . .
H44A H 0.898011 1.197414 0.682892 0.056 Uiso 1 1 calc R U . . .
H44B H 1.003907 1.149286 0.67477 0.056 Uiso 1 1 calc R U . . .
H44C H 0.90362 1.158549 0.631689 0.056 Uiso 1 1 calc R U . . .
C45 C 0.6755(3) 1.15205(17) 0.62622(14) 0.0316(8) Uani 1 1 d . . . . .
C46 C 0.6340(4) 1.20887(19) 0.60833(17) 0.0457(10) Uani 1 1 d . . . . .
H46 H 0.626641 1.238956 0.633007 0.055 Uiso 1 1 calc R U . . .
C47 C 0.6033(5) 1.2225(2) 0.55517(19) 0.0602(14) Uani 1 1 d . . . . .
H47 H 0.573511 1.261319 0.544086 0.072 Uiso 1 1 calc R U . . .
C48 C 0.6159(4) 1.1801(2) 0.51901(17) 0.0551(13) Uani 1 1 d . . . . .
H48 H 0.594501 1.189378 0.482754 0.066 Uiso 1 1 calc R U . . .
C49 C 0.6594(4) 1.1242(2) 0.53488(17) 0.0501(11) Uani 1 1 d . . . . .
H49 H 0.669238 1.094922 0.509478 0.06 Uiso 1 1 calc R U . . .
C50 C 0.6890(4) 1.11037(19) 0.58784(15) 0.0408(9) Uani 1 1 d . . . . .
H50 H 0.719222 1.071435 0.59824 0.049 Uiso 1 1 calc R U . . .
C51 C 0.1775(3) 0.44417(18) 0.69818(16) 0.0374(9) Uani 1 1 d . . . . .
C52 C 0.2227(4) 0.3821(2) 0.71804(19) 0.0528(11) Uani 1 1 d . . . . .
H52A H 0.268844 0.363164 0.689907 0.079 Uiso 1 1 calc R U . . .
H52B H 0.269402 0.383675 0.749948 0.079 Uiso 1 1 calc R U . . .
H52C H 0.158933 0.359515 0.72701 0.079 Uiso 1 1 calc R U . . .
C53 C 0.1055(4) 0.4742(3) 0.7415(2) 0.0654(15) Uani 1 1 d . . . . .
H53A H 0.076896 0.514037 0.728401 0.098 Uiso 1 1 calc R U . . .
H53B H 0.04141 0.451894 0.750573 0.098 Uiso 1 1 calc R U . . .
H53C H 0.151879 0.476054 0.773511 0.098 Uiso 1 1 calc R U . . .
C54 C 0.1027(4) 0.4408(2) 0.6488(2) 0.0587(13) Uani 1 1 d . . . . .
H54A H 0.148018 0.421546 0.620595 0.088 Uiso 1 1 calc R U . . .
H54B H 0.039378 0.418209 0.658595 0.088 Uiso 1 1 calc R U . . .
H54C H 0.073037 0.480478 0.635758 0.088 Uiso 1 1 calc R U . . .
C55 C 0.3702(3) 0.45179(17) 0.62815(13) 0.0320(8) Uani 1 1 d . . . . .
C56 C 0.3626(4) 0.4722(2) 0.57485(15) 0.0476(11) Uani 1 1 d . . . . .
H56 H 0.313777 0.506713 0.565237 0.057 Uiso 1 1 calc R U . . .
C57 C 0.4256(5) 0.4429(3) 0.53499(17) 0.0679(17) Uani 1 1 d . . . . .
H57 H 0.421688 0.458661 0.49902 0.081 Uiso 1 1 calc R U . . .
C58 C 0.4912(5) 0.3929(3) 0.5472(2) 0.0698(16) Uani 1 1 d . . . . .
H58 H 0.528263 0.371253 0.519596 0.084 Uiso 1 1 calc R U . . .
C59 C 0.5047(5) 0.3731(3) 0.5993(2) 0.0661(14) Uani 1 1 d . . . . .
H59 H 0.555843 0.339265 0.608164 0.079 Uiso 1 1 calc R U . . .
C60 C 0.4445(4) 0.4019(2) 0.63959(16) 0.0463(10) Uani 1 1 d . . . . .
H60 H 0.454392 0.387093 0.675686 0.056 Uiso 1 1 calc R U . . .
C61 C 0.4896(3) 0.37928(16) 0.86271(15) 0.0348(8) Uani 1 1 d . . . . .
C62 C 0.5620(12) 0.3793(10) 0.9083(5) 0.088(6) Uani 0.65(2) 1 d . . P B 1
H62A H 0.640994 0.368757 0.897688 0.132 Uiso 0.65(2) 1 calc R U P B 1
H62B H 0.554253 0.418477 0.922399 0.132 Uiso 0.65(2) 1 calc R U P B 1
H62C H 0.540289 0.350768 0.936075 0.132 Uiso 0.65(2) 1 calc R U P B 1
C63 C 0.3687(13) 0.3954(6) 0.8784(6) 0.036(3) Uani 0.65(2) 1 d . . P B 1
H63A H 0.319828 0.395219 0.847012 0.054 Uiso 0.65(2) 1 calc R U P B 1
H63B H 0.346492 0.366837 0.906076 0.054 Uiso 0.65(2) 1 calc R U P B 1
H63C H 0.360456 0.434547 0.8924 0.054 Uiso 0.65(2) 1 calc R U P B 1
C64 C 0.4907(13) 0.3152(3) 0.8429(6) 0.067(4) Uani 0.65(2) 1 d . . P B 1
H64A H 0.440917 0.315873 0.811803 0.1 Uiso 0.65(2) 1 calc R U P B 1
H64B H 0.568238 0.300371 0.832971 0.1 Uiso 0.65(2) 1 calc R U P B 1
H64C H 0.463728 0.28949 0.87181 0.1 Uiso 0.65(2) 1 calc R U P B 1
C62A C 0.5542(18) 0.4021(7) 0.9146(8) 0.032(4) Uiso 0.35(2) 1 d . . P B 2
H62D H 0.529704 0.443721 0.918469 0.048 Uiso 0.35(2) 1 calc R U P B 2
H62E H 0.534761 0.379442 0.947141 0.048 Uiso 0.35(2) 1 calc R U P B 2
H62F H 0.636494 0.39655 0.908987 0.048 Uiso 0.35(2) 1 calc R U P B 2
C63A C 0.359(2) 0.3896(13) 0.8688(10) 0.026(5) Uiso 0.35(2) 1 d . . P B 2
H63D H 0.334797 0.4318 0.868791 0.039 Uiso 0.35(2) 1 calc R U P B 2
H63E H 0.32265 0.373095 0.838914 0.039 Uiso 0.35(2) 1 calc R U P B 2
H63F H 0.335933 0.370509 0.902636 0.039 Uiso 0.35(2) 1 calc R U P B 2
C64A C 0.5335(14) 0.3186(7) 0.8623(6) 0.038(4) Uiso 0.35(2) 1 d . . P B 2
H64D H 0.616173 0.315389 0.858331 0.056 Uiso 0.35(2) 1 calc R U P B 2
H64E H 0.513723 0.298214 0.895992 0.056 Uiso 0.35(2) 1 calc R U P B 2
H64F H 0.500439 0.300799 0.832269 0.056 Uiso 0.35(2) 1 calc R U P B 2
C65 C 0.6635(3) 0.38277(15) 0.78431(13) 0.0273(7) Uani 1 1 d . . . . .
C66 C 0.6615(3) 0.33858(16) 0.74858(14) 0.0323(8) Uani 1 1 d . . . . .
H66 H 0.59083 0.330396 0.734813 0.039 Uiso 1 1 calc R U . . .
C67 C 0.7604(4) 0.30633(18) 0.73270(16) 0.0404(9) Uani 1 1 d . . . . .
H67 H 0.757199 0.276081 0.708618 0.048 Uiso 1 1 calc R U . . .
C68 C 0.8642(4) 0.31830(19) 0.75206(17) 0.0461(11) Uani 1 1 d . . . . .
H68 H 0.932466 0.297398 0.740211 0.055 Uiso 1 1 calc R U . . .
C69 C 0.8676(3) 0.36065(19) 0.78854(17) 0.0421(10) Uani 1 1 d . . . . .
H69 H 0.938358 0.368506 0.802426 0.051 Uiso 1 1 calc R U . . .
C70 C 0.7685(3) 0.39169(16) 0.80497(14) 0.0318(8) Uani 1 1 d . . . . .
H70 H 0.772013 0.419883 0.831056 0.038 Uiso 1 1 calc R U . . .
C71 C 0.2805(3) 0.63601(14) 0.80238(12) 0.0225(6) Uani 1 1 d . . . . .
C72 C 0.2754(3) 0.66991(16) 0.85297(14) 0.0327(8) Uani 1 1 d . . . . .
H72A H 0.24078 0.647391 0.88194 0.049 Uiso 1 1 calc R U . . .
H72B H 0.352433 0.676414 0.863293 0.049 Uiso 1 1 calc R U . . .
H72C H 0.229849 0.707778 0.846253 0.049 Uiso 1 1 calc R U . . .
C73 C 0.1602(3) 0.62744(17) 0.78524(16) 0.0360(8) Uani 1 1 d . . . . .
H73A H 0.123918 0.60485 0.813631 0.054 Uiso 1 1 calc R U . . .
H73B H 0.116136 0.665769 0.778817 0.054 Uiso 1 1 calc R U . . .
H73C H 0.163544 0.606215 0.752303 0.054 Uiso 1 1 calc R U . . .
C74 C 0.3343(3) 0.67108(16) 0.75763(15) 0.0346(8) Uani 1 1 d . . . . .
H74A H 0.337681 0.649354 0.724974 0.052 Uiso 1 1 calc R U . . .
H74B H 0.288636 0.70894 0.750991 0.052 Uiso 1 1 calc R U . . .
H74C H 0.41122 0.677577 0.768031 0.052 Uiso 1 1 calc R U . . .
C75 C 0.3129(3) 0.53973(14) 0.88026(12) 0.0232(6) Uani 1 1 d . . . . .
C76 C 0.3812(3) 0.53914(15) 0.92556(13) 0.0272(7) Uani 1 1 d . . . . .
H76 H 0.454826 0.551664 0.922094 0.033 Uiso 1 1 calc R U . . .
C77 C 0.3429(3) 0.52050(16) 0.97551(14) 0.0327(8) Uani 1 1 d . . . . .
H77 H 0.391071 0.519407 1.005795 0.039 Uiso 1 1 calc R U . . .
C78 C 0.2347(3) 0.50346(16) 0.98148(14) 0.0328(8) Uani 1 1 d . . . . .
H78 H 0.208363 0.490855 1.015731 0.039 Uiso 1 1 calc R U . . .
C79 C 0.1660(3) 0.50496(16) 0.93735(15) 0.0323(8) Uani 1 1 d . . . . .
H79 H 0.09118 0.494074 0.941324 0.039 Uiso 1 1 calc R U . . .
C80 C 0.2046(3) 0.52216(15) 0.88726(14) 0.0274(7) Uani 1 1 d . . . . .
H80 H 0.156594 0.522012 0.857084 0.033 Uiso 1 1 calc R U . . .
C81 C 0.6926(3) 0.51869(15) 0.66328(12) 0.0260(7) Uani 1 1 d . . . . .
C82 C 0.7896(3) 0.55745(18) 0.66466(15) 0.0362(8) Uani 1 1 d . . . . .
H82A H 0.760827 0.598056 0.654169 0.054 Uiso 1 1 calc R U . . .
H82B H 0.820575 0.555524 0.700984 0.054 Uiso 1 1 calc R U . . .
H82C H 0.849393 0.543586 0.639711 0.054 Uiso 1 1 calc R U . . .
C83 C 0.6483(3) 0.51948(18) 0.60634(13) 0.0337(8) Uani 1 1 d . . . . .
H83A H 0.61707 0.559428 0.594874 0.051 Uiso 1 1 calc R U . . .
H83B H 0.710652 0.506344 0.582396 0.051 Uiso 1 1 calc R U . . .
H83C H 0.588806 0.493184 0.605047 0.051 Uiso 1 1 calc R U . . .
C84 C 0.7401(4) 0.45661(17) 0.67964(15) 0.0398(9) Uani 1 1 d . . . . .
H84A H 0.769157 0.455078 0.716307 0.06 Uiso 1 1 calc R U . . .
H84B H 0.680034 0.430666 0.677942 0.06 Uiso 1 1 calc R U . . .
H84C H 0.80188 0.443826 0.655292 0.06 Uiso 1 1 calc R U . . .
C85 C 0.5316(3) 0.61706(14) 0.67648(12) 0.0224(6) Uani 1 1 d . . . . .
C86 C 0.5777(3) 0.66736(15) 0.68991(12) 0.0249(7) Uani 1 1 d . . . . .
H86 H 0.634068 0.664531 0.716973 0.03 Uiso 1 1 calc R U . . .
C87 C 0.5431(3) 0.72163(17) 0.66459(15) 0.0340(8) Uani 1 1 d . . . . .
H87 H 0.574296 0.755632 0.674904 0.041 Uiso 1 1 calc R U . . .
C88 C 0.4629(3) 0.72599(17) 0.62428(15) 0.0378(9) Uani 1 1 d . . . . .
H88 H 0.438983 0.762994 0.606777 0.045 Uiso 1 1 calc R U . . .
C89 C 0.4178(3) 0.67638(17) 0.60960(14) 0.0348(8) Uani 1 1 d . . . . .
H89 H 0.363484 0.679306 0.581606 0.042 Uiso 1 1 calc R U . . .
C90 C 0.4511(3) 0.62240(16) 0.63534(13) 0.0299(7) Uani 1 1 d . . . . .
H90 H 0.419062 0.588646 0.625006 0.036 Uiso 1 1 calc R U . . .
C91 C 0.8210(3) 0.58173(15) 0.84930(13) 0.0242(7) Uani 1 1 d . . . . .
C92 C 0.8841(3) 0.59984(16) 0.89784(13) 0.0280(7) Uani 1 1 d . . . . .
H92A H 0.881705 0.569887 0.927206 0.042 Uiso 1 1 calc R U . . .
H92B H 0.963238 0.60377 0.88804 0.042 Uiso 1 1 calc R U . . .
H92C H 0.847749 0.637435 0.909295 0.042 Uiso 1 1 calc R U . . .
C93 C 0.8256(3) 0.62860(17) 0.80426(14) 0.0317(8) Uani 1 1 d . . . . .
H93A H 0.786849 0.665764 0.815514 0.048 Uiso 1 1 calc R U . . .
H93B H 0.904921 0.633494 0.795673 0.048 Uiso 1 1 calc R U . . .
H93C H 0.78797 0.616781 0.77252 0.048 Uiso 1 1 calc R U . . .
C94 C 0.8812(3) 0.52377(17) 0.83198(15) 0.0328(8) Uani 1 1 d . . . . .
H94A H 0.878033 0.493623 0.861132 0.049 Uiso 1 1 calc R U . . .
H94B H 0.843601 0.511862 0.800264 0.049 Uiso 1 1 calc R U . . .
H94C H 0.960552 0.528574 0.823417 0.049 Uiso 1 1 calc R U . . .
C95 C 0.6141(3) 0.64073(15) 0.88889(13) 0.0252(7) Uani 1 1 d . . . . .
C96 C 0.6015(3) 0.65221(17) 0.94297(14) 0.0321(8) Uani 1 1 d . . . . .
H96 H 0.62038 0.621449 0.969441 0.039 Uiso 1 1 calc R U . . .
C97 C 0.5621(3) 0.70770(18) 0.95879(15) 0.0365(8) Uani 1 1 d . . . . .
H97 H 0.553119 0.714255 0.99581 0.044 Uiso 1 1 calc R U . . .
C98 C 0.5358(3) 0.75320(17) 0.92143(16) 0.0352(8) Uani 1 1 d . . . . .
H98 H 0.510922 0.791342 0.932491 0.042 Uiso 1 1 calc R U . . .
C99 C 0.5459(3) 0.74300(17) 0.86756(16) 0.0363(8) Uani 1 1 d . . . . .
H99 H 0.526886 0.774076 0.841417 0.044 Uiso 1 1 calc R U . . .
C100 C 0.5837(3) 0.68761(16) 0.85177(14) 0.0292(7) Uani 1 1 d . . . . .
H100 H 0.58919 0.681142 0.81463 0.035 Uiso 1 1 calc R U . . .
C101 C 0.8895(4) 0.24821(18) 0.87107(15) 0.0407(9) Uani 1 1 d . . . . .
H10A H 0.874159 0.288976 0.880906 0.061 Uiso 1 1 calc R U . . .
H10B H 0.95997 0.243556 0.850257 0.061 Uiso 1 1 calc R U . . .
H10C H 0.826596 0.238065 0.849527 0.061 Uiso 1 1 calc R U . . .
C102 C 0.9230(3) 0.15112(16) 0.90558(14) 0.0316(8) Uani 1 1 d . . . . .
H10D H 1.000696 0.143663 0.890853 0.038 Uiso 1 1 calc R U . . .
H10E H 0.86848 0.141947 0.878374 0.038 Uiso 1 1 calc R U . . .
C103 C 0.9115(3) 0.11359(16) 0.95583(14) 0.0326(8) Uani 1 1 d . . . . .
H10F H 0.831293 0.116619 0.967661 0.039 Uiso 1 1 calc R U . . .
H10G H 0.936567 0.072072 0.949432 0.039 Uiso 1 1 calc R U . . .
C104 C 0.9835(4) 0.09539(18) 1.04277(16) 0.0414(9) Uani 1 1 d . . . . .
H10H H 1.031203 0.109873 1.069752 0.062 Uiso 1 1 calc R U . . .
H10I H 0.906384 0.094166 1.056934 0.062 Uiso 1 1 calc R U . . .
H10J H 1.01498 0.055894 1.03397 0.062 Uiso 1 1 calc R U . . .
C105 C 1.0250(3) 0.2379(2) 1.11615(15) 0.0392(9) Uani 1 1 d . . . . .
H10K H 0.943549 0.233991 1.118409 0.059 Uiso 1 1 calc R U . . .
H10L H 1.064683 0.213325 1.14496 0.059 Uiso 1 1 calc R U . . .
H10M H 1.037467 0.278886 1.119769 0.059 Uiso 1 1 calc R U . . .
C106 C 1.1850(3) 0.22410(17) 1.06013(16) 0.0354(8) Uani 1 1 d . . . . .
H10N H 1.227308 0.203382 1.090824 0.042 Uiso 1 1 calc R U . . .
H10O H 1.199776 0.265734 1.058518 0.042 Uiso 1 1 calc R U . . .
C107 C 1.2219(3) 0.19660(18) 1.00900(16) 0.0366(8) Uani 1 1 d . . . . .
H10P H 1.303006 0.200737 1.002028 0.044 Uiso 1 1 calc R U . . .
H10Q H 1.211936 0.154323 1.011688 0.044 Uiso 1 1 calc R U . . .
C108 C 1.2011(4) 0.2133(2) 0.91587(18) 0.0510(11) Uani 1 1 d . . . . .
H10R H 1.152114 0.233895 0.887918 0.076 Uiso 1 1 calc R U . . .
H10S H 1.276869 0.226482 0.913056 0.076 Uiso 1 1 calc R U . . .
H10T H 1.206674 0.170965 0.911388 0.076 Uiso 1 1 calc R U . . .
C109 C 1.0420(5) 0.3589(2) 0.9550(2) 0.0649(15) Uani 1 1 d . . . . .
H10U H 1.107349 0.337356 0.938057 0.097 Uiso 1 1 calc R U . . .
H10V H 1.008431 0.390259 0.929939 0.097 Uiso 1 1 calc R U . . .
H10W H 1.066846 0.375985 0.987316 0.097 Uiso 1 1 calc R U . . .
C110 C 0.8621(5) 0.3487(2) 0.99397(18) 0.0575(14) Uani 1 1 d . . . . .
H11A H 0.830479 0.383245 0.971337 0.069 Uiso 1 1 calc R U . . .
H11B H 0.882577 0.362109 1.029148 0.069 Uiso 1 1 calc R U . . .
C111 C 0.7769(4) 0.3062(2) 1.00114(17) 0.0518(12) Uani 1 1 d . . . . .
H11C H 0.711243 0.323162 1.021932 0.062 Uiso 1 1 calc R U . . .
H11D H 0.749509 0.296239 0.965889 0.062 Uiso 1 1 calc R U . . .
C112 C 0.7525(3) 0.2146(2) 1.04382(18) 0.0508(11) Uani 1 1 d . . . . .
H11E H 0.79272 0.180185 1.062916 0.076 Uiso 1 1 calc R U . . .
H11F H 0.693886 0.232981 1.067195 0.076 Uiso 1 1 calc R U . . .
H11G H 0.716943 0.202543 1.011626 0.076 Uiso 1 1 calc R U . . .
C113 C 0.9727(7) 0.3522(3) 0.3605(2) 0.093(2) Uani 1 1 d . . . . .
H11H H 1.003553 0.386304 0.374057 0.14 Uiso 1 1 calc R U . . .
H11I H 1.030132 0.330689 0.338557 0.14 Uiso 1 1 calc R U . . .
H11J H 0.905503 0.365311 0.338581 0.14 Uiso 1 1 calc R U . . .
C114 C 0.8963(4) 0.2644(2) 0.38695(17) 0.0475(10) Uani 1 1 d . . . . .
H11K H 0.954632 0.23957 0.367563 0.057 Uiso 1 1 calc R U . . .
H11L H 0.831155 0.27599 0.362704 0.057 Uiso 1 1 calc R U . . .
C115 C 0.8590(4) 0.2318(2) 0.43581(19) 0.0515(11) Uani 1 1 d . . . . .
H11M H 0.794435 0.254992 0.452707 0.062 Uiso 1 1 calc R U . . .
H11N H 0.834024 0.194056 0.426284 0.062 Uiso 1 1 calc R U . . .
C116 C 0.9288(4) 0.1840(2) 0.51640(19) 0.0540(12) Uani 1 1 d . . . . .
H11O H 0.994696 0.17819 0.540242 0.081 Uiso 1 1 calc R U . . .
H11P H 0.862788 0.201634 0.535874 0.081 Uiso 1 1 calc R U . . .
H11Q H 0.912708 0.146164 0.503909 0.081 Uiso 1 1 calc R U . . .
C117 C 1.0763(6) 0.4332(2) 0.4869(2) 0.0736(17) Uani 1 1 d . . . . .
H11R H 0.998349 0.446176 0.475494 0.11 Uiso 1 1 calc R U . . .
H11S H 1.080165 0.431094 0.526098 0.11 Uiso 1 1 calc R U . . .
H11T H 1.127035 0.461115 0.472288 0.11 Uiso 1 1 calc R U . . .
C118 C 1.2242(5) 0.3578(3) 0.4844(2) 0.0708(17) Uani 1 1 d . . . . .
H11U H 1.226856 0.347126 0.523342 0.085 Uiso 1 1 calc R U . . .
H11V H 1.274384 0.388987 0.476704 0.085 Uiso 1 1 calc R U . . .
C119 C 1.2616(4) 0.3062(3) 0.4540(2) 0.0701(16) Uani 1 1 d . . . . .
H11W H 1.267988 0.318017 0.415497 0.084 Uiso 1 1 calc R U . . .
H11$ H 1.337065 0.288325 0.466759 0.084 Uiso 1 1 calc R U . . .
C120 C 1.2047(5) 0.2162(3) 0.42956(19) 0.0643(15) Uani 1 1 d . . . . .
H12D H 1.146963 0.189106 0.436007 0.097 Uiso 1 1 calc R U . . .
H12E H 1.204032 0.229608 0.391658 0.097 Uiso 1 1 calc R U . . .
H12F H 1.279596 0.196007 0.438945 0.097 Uiso 1 1 calc R U . . .
C121 C 0.7924(5) 0.3911(3) 0.4845(3) 0.110(3) Uani 1 1 d . . . . .
H12G H 0.79193 0.381771 0.446793 0.165 Uiso 1 1 calc R U . . .
H12H H 0.715482 0.391285 0.499245 0.165 Uiso 1 1 calc R U . . .
H12I H 0.818402 0.429832 0.487392 0.165 Uiso 1 1 calc R U . . .
C122 C 0.8704(6) 0.3592(3) 0.5664(3) 0.0841(19) Uani 1 1 d . . . . .
H12J H 0.792788 0.361554 0.58163 0.101 Uiso 1 1 calc R U . . .
H12K H 0.900165 0.397366 0.570302 0.101 Uiso 1 1 calc R U . . .
C123 C 0.9449(6) 0.3116(2) 0.59586(19) 0.0720(17) Uani 1 1 d . . . . .
H12L H 0.963824 0.324555 0.631444 0.086 Uiso 1 1 calc R U . . .
H12M H 0.903975 0.276415 0.601391 0.086 Uiso 1 1 calc R U . . .
C124 C 1.1314(6) 0.2628(2) 0.5957(2) 0.0718(17) Uani 1 1 d . . . . .
H24E H 1.19854 0.254649 0.573071 0.108 Uiso 1 1 calc R U . . .
H24F H 1.151644 0.283673 0.626656 0.108 Uiso 1 1 calc R U . . .
H24G H 1.103273 0.225757 0.608022 0.108 Uiso 1 1 calc R U . . .
Fe1 Fe 0.46167(4) 0.99630(2) 0.75680(2) 0.02353(11) Uani 1 1 d . . . . .
Fe2 Fe 0.59752(4) 1.05514(2) 0.71925(2) 0.02101(10) Uani 1 1 d . . . . .
Fe3 Fe 0.42529(4) 0.49666(2) 0.74823(2) 0.01939(10) Uani 1 1 d . . . . .
Fe4 Fe 0.56171(3) 0.53142(2) 0.80357(2) 0.01807(10) Uani 1 1 d . . . . .
Li1 Li 0.9824(5) 0.2294(3) 0.9915(2) 0.0309(12) Uani 1 1 d . . . . .
Li2 Li 1.0187(5) 0.3030(3) 0.4805(2) 0.0322(13) Uani 1 1 d . . . . .
O1 O 0.9008(2) 0.21052(11) 0.91831(9) 0.0339(6) Uani 1 1 d . . . . .
O2 O 0.9803(2) 0.13363(11) 0.99563(10) 0.0327(6) Uani 1 1 d . . . . .
O3 O 1.0671(2) 0.21963(12) 1.06611(10) 0.0325(5) Uani 1 1 d . . . . .
O4 O 1.1543(2) 0.22541(12) 0.96682(10) 0.0363(6) Uani 1 1 d . . . . .
O5 O 0.9605(3) 0.32024(12) 0.96892(11) 0.0447(7) Uani 1 1 d . . . . .
O6 O 0.8306(2) 0.25543(13) 1.02894(10) 0.0377(6) Uani 1 1 d . . . . .
O7 O 0.9420(3) 0.31507(14) 0.40398(11) 0.0510(8) Uani 1 1 d . . . . .
O8 O 0.9520(2) 0.22165(13) 0.47203(11) 0.0438(7) Uani 1 1 d . . . . .
O9 O 1.1097(3) 0.37806(15) 0.46823(12) 0.0584(9) Uani 1 1 d . . . . .
O10 O 1.1808(2) 0.26490(15) 0.46139(12) 0.0505(7) Uani 1 1 d . . . . .
O11 O 0.8674(3) 0.34787(16) 0.51394(15) 0.0639(9) Uani 1 1 d . . . . .
O12 O 1.0473(3) 0.29716(17) 0.56626(12) 0.0633(9) Uani 1 1 d . . . . .
O13 O 1.1070(8) 0.9547(6) 0.5454(4) 0.125(3) Uiso 0.5 1 d D . P C -1
O14 O 0.9372(8) 1.0480(6) 0.4483(4) 0.125(3) Uiso 0.5 1 d D . P C -1
C125 C 1.0907(12) 0.9326(8) 0.5987(5) 0.119(4) Uiso 0.5 1 d D . P C -1
H12O H 1.162708 0.913087 0.612865 0.178 Uiso 0.5 1 calc R U P C -1
H12P H 1.063746 0.965011 0.620919 0.178 Uiso 0.5 1 calc R U P C -1
H12Q H 1.034304 0.904403 0.598996 0.178 Uiso 0.5 1 calc R U P C -1
C126 C 1.0082(8) 0.9841(7) 0.5203(5) 0.096(3) Uiso 0.5 1 d D . P C -1
H12R H 0.971473 1.013239 0.544371 0.116 Uiso 0.5 1 calc R U P C -1
H12S H 0.953972 0.955359 0.514185 0.116 Uiso 0.5 1 calc R U P C -1
C127 C 1.0333(8) 1.0131(7) 0.4706(5) 0.096(3) Uiso 0.5 1 d D . P C -1
H12T H 1.094378 1.038283 0.475909 0.116 Uiso 0.5 1 calc R U P C -1
H12U H 1.061406 0.983485 0.445013 0.116 Uiso 0.5 1 calc R U P C -1
C128 C 0.9564(12) 1.0769(8) 0.3980(5) 0.119(4) Uiso 0.5 1 d D . P C -1
H12V H 0.886072 1.099904 0.385562 0.178 Uiso 0.5 1 calc R U P C -1
H12W H 1.015613 1.102993 0.401531 0.178 Uiso 0.5 1 calc R U P C -1
H12$ H 0.980693 1.04772 0.371966 0.178 Uiso 0.5 1 calc R U P C -1
P1 P 0.37493(9) 0.92134(4) 0.80504(4) 0.0342(2) Uani 1 1 d . . . . .
P2 P 0.58115(8) 0.96385(4) 0.68515(3) 0.0302(2) Uani 1 1 d . . . . .
P3 P 0.60885(7) 1.02396(4) 0.80922(3) 0.02398(17) Uani 1 1 d . . . . .
P4 P 0.40304(7) 1.08976(4) 0.71773(3) 0.02623(18) Uani 1 1 d . . . . .
P5 P 0.70159(7) 1.13631(4) 0.69852(3) 0.02684(18) Uani 1 1 d . . . . .
P6 P 0.29123(7) 0.49356(4) 0.67968(4) 0.02827(19) Uani 1 1 d . . . . .
P7 P 0.53452(7) 0.42844(4) 0.80395(3) 0.02237(17) Uani 1 1 d . . . . .
P8 P 0.36920(6) 0.56224(4) 0.81440(3) 0.01994(16) Uani 1 1 d . . . . .
P9 P 0.57477(7) 0.54541(4) 0.71115(3) 0.02076(16) Uani 1 1 d . . . . .
P10 P 0.67234(7) 0.56658(4) 0.87088(3) 0.02238(17) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.507(8) . ?
C1 C4 1.508(6) . ?
C1 C2 1.518(8) . ?
C1 P1 1.915(4) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C6 1.391(5) . ?
C5 C10 1.397(5) . ?
C5 P1 1.847(4) . ?
C6 C7 1.378(5) . ?
C6 H6 0.95 . ?
C7 C8 1.372(6) . ?
C7 H7 0.95 . ?
C8 C9 1.373(6) . ?
C8 H8 0.95 . ?
C9 C10 1.386(6) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
C11 C13A 1.178(17) . ?
C11 C13 1.499(11) . ?
C11 C12 1.509(10) . ?
C11 C14 1.571(12) . ?
C11 C14A 1.58(2) . ?
C11 C12A 1.866(16) . ?
C11 P2 1.916(6) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C11A C14A 1.45(3) . ?
C11A C12A 1.493(18) . ?
C11A C13A 1.560(19) . ?
C11A P2 1.959(15) . ?
C12A H22D 0.98 . ?
C12A H22E 0.98 . ?
C12A H22F 0.98 . ?
C13A H13D 0.98 . ?
C13A H13E 0.98 . ?
C13A H13F 0.98 . ?
C14A H14D 0.98 . ?
C14A H14E 0.98 . ?
C14A H14F 0.98 . ?
C15 C20 1.392(5) . ?
C15 C16 1.398(6) . ?
C15 P2 1.841(4) . ?
C16 C17 1.388(6) . ?
C16 H16 0.95 . ?
C17 C18 1.374(7) . ?
C17 H17 0.95 . ?
C18 C19 1.366(6) . ?
C18 H18 0.95 . ?
C19 C20 1.392(5) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C22 1.509(5) . ?
C21 C23 1.510(6) . ?
C21 C24 1.545(5) . ?
C21 P3 1.917(3) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C30 1.388(5) . ?
C25 C26 1.399(5) . ?
C25 P3 1.837(3) . ?
C26 C27 1.391(5) . ?
C26 H26 0.95 . ?
C27 C28 1.377(6) . ?
C27 H27 0.95 . ?
C28 C29 1.372(6) . ?
C28 H28 0.95 . ?
C29 C30 1.395(5) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 C32 1.505(5) . ?
C31 C34 1.512(5) . ?
C31 C33 1.530(6) . ?
C31 P4 1.905(4) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 C36 1.391(5) . ?
C35 C40 1.393(5) . ?
C35 P4 1.834(3) . ?
C36 C37 1.389(5) . ?
C36 H36 0.95 . ?
C37 C38 1.379(6) . ?
C37 H37 0.95 . ?
C38 C39 1.370(6) . ?
C38 H38 0.95 . ?
C39 C40 1.390(5) . ?
C39 H39 0.95 . ?
C40 H40 0.95 . ?
C41 C42 1.521(5) . ?
C41 C44 1.523(5) . ?
C41 C43 1.525(5) . ?
C41 P5 1.897(4) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 C50 1.391(6) . ?
C45 C46 1.394(6) . ?
C45 P5 1.846(4) . ?
C46 C47 1.391(6) . ?
C46 H46 0.95 . ?
C47 C48 1.363(7) . ?
C47 H47 0.95 . ?
C48 C49 1.369(7) . ?
C48 H48 0.95 . ?
C49 C50 1.384(6) . ?
C49 H49 0.95 . ?
C50 H50 0.95 . ?
C51 C53 1.525(6) . ?
C51 C52 1.526(6) . ?
C51 C54 1.537(5) . ?
C51 P6 1.893(4) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 C60 1.386(6) . ?
C55 C56 1.388(5) . ?
C55 P6 1.840(4) . ?
C56 C57 1.401(8) . ?
C56 H56 0.95 . ?
C57 C58 1.338(9) . ?
C57 H57 0.95 . ?
C58 C59 1.360(8) . ?
C58 H58 0.95 . ?
C59 C60 1.388(6) . ?
C59 H59 0.95 . ?
C60 H60 0.95 . ?
C61 C62 1.434(13) . ?
C61 C64A 1.435(16) . ?
C61 C63 1.496(15) . ?
C61 C63A 1.55(3) . ?
C61 C64 1.580(10) . ?
C61 C62A 1.65(2) . ?
C61 P7 1.910(4) . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C62A H62D 0.98 . ?
C62A H62E 0.98 . ?
C62A H62F 0.98 . ?
C63A H63D 0.98 . ?
C63A H63E 0.98 . ?
C63A H63F 0.98 . ?
C64A H64D 0.98 . ?
C64A H64E 0.98 . ?
C64A H64F 0.98 . ?
C65 C70 1.392(5) . ?
C65 C66 1.394(5) . ?
C65 P7 1.838(4) . ?
C66 C67 1.386(5) . ?
C66 H66 0.95 . ?
C67 C68 1.386(6) . ?
C67 H67 0.95 . ?
C68 C69 1.376(7) . ?
C68 H68 0.95 . ?
C69 C70 1.379(5) . ?
C69 H69 0.95 . ?
C70 H70 0.95 . ?
C71 C74 1.518(5) . ?
C71 C72 1.522(5) . ?
C71 C73 1.529(4) . ?
C71 P8 1.905(3) . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 C80 1.394(5) . ?
C75 C76 1.397(4) . ?
C75 P8 1.840(3) . ?
C76 C77 1.387(5) . ?
C76 H76 0.95 . ?
C77 C78 1.386(5) . ?
C77 H77 0.95 . ?
C78 C79 1.375(5) . ?
C78 H78 0.95 . ?
C79 C80 1.382(5) . ?
C79 H79 0.95 . ?
C80 H80 0.95 . ?
C81 C84 1.511(5) . ?
C81 C83 1.521(4) . ?
C81 C82 1.531(5) . ?
C81 P9 1.906(3) . ?
C82 H82A 0.98 . ?
C82 H82B 0.98 . ?
C82 H82C 0.98 . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
C85 C86 1.391(5) . ?
C85 C90 1.400(4) . ?
C85 P9 1.840(3) . ?
C86 C87 1.389(5) . ?
C86 H86 0.95 . ?
C87 C88 1.383(5) . ?
C87 H87 0.95 . ?
C88 C89 1.381(6) . ?
C88 H88 0.95 . ?
C89 C90 1.384(5) . ?
C89 H89 0.95 . ?
C90 H90 0.95 . ?
C91 C93 1.518(5) . ?
C91 C94 1.525(5) . ?
C91 C92 1.533(4) . ?
C91 P10 1.901(3) . ?
C92 H92A 0.98 . ?
C92 H92B 0.98 . ?
C92 H92C 0.98 . ?
C93 H93A 0.98 . ?
C93 H93B 0.98 . ?
C93 H93C 0.98 . ?
C94 H94A 0.98 . ?
C94 H94B 0.98 . ?
C94 H94C 0.98 . ?
C95 C96 1.397(5) . ?
C95 C100 1.400(5) . ?
C95 P10 1.847(4) . ?
C96 C97 1.389(5) . ?
C96 H96 0.95 . ?
C97 C98 1.373(6) . ?
C97 H97 0.95 . ?
C98 C99 1.383(6) . ?
C98 H98 0.95 . ?
C99 C100 1.382(5) . ?
C99 H99 0.95 . ?
C100 H100 0.95 . ?
C101 O1 1.423(4) . ?
C101 H10A 0.98 . ?
C101 H10B 0.98 . ?
C101 H10C 0.98 . ?
C102 O1 1.416(4) . ?
C102 C103 1.497(5) . ?
C102 H10D 0.99 . ?
C102 H10E 0.99 . ?
C103 O2 1.420(4) . ?
C103 H10F 0.99 . ?
C103 H10G 0.99 . ?
C104 O2 1.428(4) . ?
C104 H10H 0.98 . ?
C104 H10I 0.98 . ?
C104 H10J 0.98 . ?
C105 O3 1.413(4) . ?
C105 H10K 0.98 . ?
C105 H10L 0.98 . ?
C105 H10M 0.98 . ?
C106 O3 1.419(4) . ?
C106 C107 1.500(5) . ?
C106 H10N 0.99 . ?
C106 H10O 0.99 . ?
C107 O4 1.418(4) . ?
C107 H10P 0.99 . ?
C107 H10Q 0.99 . ?
C108 O4 1.416(5) . ?
C108 H10R 0.98 . ?
C108 H10S 0.98 . ?
C108 H10T 0.98 . ?
C109 O5 1.411(6) . ?
C109 H10U 0.98 . ?
C109 H10V 0.98 . ?
C109 H10W 0.98 . ?
C110 O5 1.432(6) . ?
C110 C111 1.482(8) . ?
C110 H11A 0.99 . ?
C110 H11B 0.99 . ?
C111 O6 1.415(5) . ?
C111 H11C 0.99 . ?
C111 H11D 0.99 . ?
C112 O6 1.422(5) . ?
C112 H11E 0.98 . ?
C112 H11F 0.98 . ?
C112 H11G 0.98 . ?
C113 O7 1.414(6) . ?
C113 H11H 0.98 . ?
C113 H11I 0.98 . ?
C113 H11J 0.98 . ?
C114 O7 1.425(5) . ?
C114 C115 1.486(6) . ?
C114 H11K 0.99 . ?
C114 H11L 0.99 . ?
C115 O8 1.424(5) . ?
C115 H11M 0.99 . ?
C115 H11N 0.99 . ?
C116 O8 1.411(5) . ?
C116 H11O 0.98 . ?
C116 H11P 0.98 . ?
C116 H11Q 0.98 . ?
C117 O9 1.392(6) . ?
C117 H11R 0.98 . ?
C117 H11S 0.98 . ?
C117 H11T 0.98 . ?
C118 O9 1.440(7) . ?
C118 C119 1.473(9) . ?
C118 H11U 0.99 . ?
C118 H11V 0.99 . ?
C119 O10 1.425(6) . ?
C119 H11W 0.99 . ?
C119 H11$ 0.99 . ?
C120 O10 1.414(6) . ?
C120 H12D 0.98 . ?
C120 H12E 0.98 . ?
C120 H12F 0.98 . ?
C121 O11 1.434(7) . ?
C121 H12G 0.98 . ?
C121 H12H 0.98 . ?
C121 H12I 0.98 . ?
C122 O11 1.355(7) . ?
C122 C123 1.493(9) . ?
C122 H12J 0.99 . ?
C122 H12K 0.99 . ?
C123 O12 1.435(6) . ?
C123 H12L 0.99 . ?
C123 H12M 0.99 . ?
C124 O12 1.391(6) . ?
C124 H24E 0.98 . ?
C124 H24F 0.98 . ?
C124 H24G 0.98 . ?
Fe1 P4 2.3452(10) . ?
Fe1 P3 2.3550(9) . ?
Fe1 P1 2.3682(11) . ?
Fe1 Fe2 2.3682(7) . ?
Fe1 P2 2.3784(11) . ?
Fe2 P3 2.3231(9) . ?
Fe2 P2 2.3382(10) . ?
Fe2 P4 2.3560(10) . ?
Fe2 P5 2.3774(10) . ?
Fe3 P7 2.3275(9) . ?
Fe3 P8 2.3465(9) . ?
Fe3 P9 2.3542(9) . ?
Fe3 P6 2.3575(9) . ?
Fe3 Fe4 2.3703(6) . ?
Fe4 P9 2.3221(9) . ?
Fe4 P8 2.3333(9) . ?
Fe4 P10 2.3737(9) . ?
Fe4 P7 2.4233(9) . ?
Li1 O6 2.067(7) . ?
Li1 O3 2.116(6) . ?
Li1 O4 2.119(7) . ?
Li1 O5 2.120(7) . ?
Li1 O1 2.166(6) . ?
Li1 O2 2.202(7) . ?
Li2 O10 2.086(7) . ?
Li2 O7 2.118(6) . ?
Li2 O8 2.129(7) . ?
Li2 O9 2.139(7) . ?
Li2 O11 2.158(7) . ?
Li2 O12 2.169(7) . ?
O13 C125 1.418(2) . ?
O13 C126 1.419(2) . ?
O14 C128 1.418(2) . ?
O14 C127 1.418(2) . ?
C125 H12O 0.98 . ?
C125 H12P 0.98 . ?
C125 H12Q 0.98 . ?
C126 C127 1.421(2) . ?
C126 H12R 0.99 . ?
C126 H12S 0.99 . ?
C127 H12T 0.99 . ?
C127 H12U 0.99 . ?
C128 H12V 0.98 . ?
C128 H12W 0.98 . ?
C128 H12$ 0.98 . ?

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
C3 C1 C4 108.7(5) . . ?
C3 C1 C2 111.8(6) . . ?
C4 C1 C2 107.8(5) . . ?
C3 C1 P1 105.0(4) . . ?
C4 C1 P1 109.0(3) . . ?
C2 C1 P1 114.5(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 116.4(3) . . ?
C6 C5 P1 119.0(3) . . ?
C10 C5 P1 124.4(3) . . ?
C7 C6 C5 122.3(4) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.2(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C5 121.2(4) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
C13 C11 C12 108.6(6) . . ?
C13 C11 C14 110.7(6) . . ?
C12 C11 C14 108.6(8) . . ?
C13A C11 C14A 117.1(12) . . ?
C13A C11 C12A 104.9(10) . . ?
C14A C11 C12A 90.9(10) . . ?
C13A C11 P2 124.9(10) . . ?
C13 C11 P2 113.2(6) . . ?
C12 C11 P2 108.0(5) . . ?
C14 C11 P2 107.6(5) . . ?
C14A C11 P2 110.0(10) . . ?
C12A C11 P2 101.2(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14A C11A C12A 113.6(14) . . ?
C14A C11A C13A 103.2(14) . . ?
C12A C11A C13A 106.6(12) . . ?
C14A C11A P2 113.8(13) . . ?
C12A C11A P2 115.0(10) . . ?
C13A C11A P2 102.9(9) . . ?
C11A C12A H22D 109.5 . . ?
C11 C12A H22D 102.8 . . ?
C11A C12A H22E 109.5 . . ?
C11 C12A H22E 105.4 . . ?
H22D C12A H22E 109.5 . . ?
C11A C12A H22F 109.5 . . ?
C11 C12A H22F 119.8 . . ?
H22D C12A H22F 109.5 . . ?
H22E C12A H22F 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11A C13A H13D 110.6 . . ?
C11 C13A H13E 109.5 . . ?
C11A C13A H13E 119 . . ?
H13D C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
C11A C13A H13F 98 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11A C14A H14D 109.5 . . ?
C11 C14A H14D 94.7 . . ?
C11A C14A H14E 109.5 . . ?
C11 C14A H14E 124.9 . . ?
H14D C14A H14E 109.5 . . ?
C11A C14A H14F 109.5 . . ?
C11 C14A H14F 107.4 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C20 C15 C16 117.5(3) . . ?
C20 C15 P2 121.1(3) . . ?
C16 C15 P2 121.4(3) . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 121.3(4) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C23 111.4(4) . . ?
C22 C21 C24 106.1(3) . . ?
C23 C21 C24 109.5(3) . . ?
C22 C21 P3 110.6(2) . . ?
C23 C21 P3 109.5(3) . . ?
C24 C21 P3 109.6(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 118.2(3) . . ?
C30 C25 P3 120.6(3) . . ?
C26 C25 P3 121.0(3) . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120 . . ?
C26 C27 H27 120 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 120.7(3) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C34 108.9(4) . . ?
C32 C31 C33 107.8(4) . . ?
C34 C31 C33 108.8(4) . . ?
C32 C31 P4 110.4(2) . . ?
C34 C31 P4 110.5(3) . . ?
C33 C31 P4 110.5(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 117.4(3) . . ?
C36 C35 P4 121.9(3) . . ?
C40 C35 P4 120.7(3) . . ?
C37 C36 C35 121.4(4) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 C36 119.9(4) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 119.9(4) . . ?
C39 C38 H38 120 . . ?
C37 C38 H38 120 . . ?
C38 C39 C40 120.1(4) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C35 121.2(4) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
C42 C41 C44 109.6(3) . . ?
C42 C41 C43 108.2(3) . . ?
C44 C41 C43 109.0(3) . . ?
C42 C41 P5 115.3(3) . . ?
C44 C41 P5 109.2(2) . . ?
C43 C41 P5 105.4(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 116.7(3) . . ?
C50 C45 P5 124.6(3) . . ?
C46 C45 P5 118.7(3) . . ?
C47 C46 C45 121.5(4) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 H47 120 . . ?
C46 C47 H47 120 . . ?
C47 C48 C49 120.1(4) . . ?
C47 C48 H48 120 . . ?
C49 C48 H48 120 . . ?
C48 C49 C50 120.1(4) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C45 121.6(4) . . ?
C49 C50 H50 119.2 . . ?
C45 C50 H50 119.2 . . ?
C53 C51 C52 110.1(4) . . ?
C53 C51 C54 108.6(4) . . ?
C52 C51 C54 108.8(4) . . ?
C53 C51 P6 106.2(3) . . ?
C52 C51 P6 114.5(3) . . ?
C54 C51 P6 108.5(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 116.5(4) . . ?
C60 C55 P6 123.6(3) . . ?
C56 C55 P6 119.8(3) . . ?
C55 C56 C57 121.2(5) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C58 C57 C56 120.5(4) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 119.6(5) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C58 C59 C60 120.7(5) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C55 C60 C59 121.2(4) . . ?
C55 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C62 C61 C63 110.0(9) . . ?
C64A C61 C63A 113.9(12) . . ?
C62 C61 C64 110.5(8) . . ?
C63 C61 C64 103.8(7) . . ?
C64A C61 C62A 102.9(8) . . ?
C63A C61 C62A 111.2(12) . . ?
C62 C61 P7 112.4(6) . . ?
C64A C61 P7 115.7(7) . . ?
C63 C61 P7 111.9(6) . . ?
C63A C61 P7 108.7(11) . . ?
C64 C61 P7 107.9(4) . . ?
C62A C61 P7 103.7(8) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C62A H62D 109.5 . . ?
C61 C62A H62E 109.5 . . ?
H62D C62A H62E 109.5 . . ?
C61 C62A H62F 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C61 C63A H63D 109.5 . . ?
C61 C63A H63E 109.5 . . ?
H63D C63A H63E 109.5 . . ?
C61 C63A H63F 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C61 C64A H64D 109.5 . . ?
C61 C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C61 C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C70 C65 C66 117.2(3) . . ?
C70 C65 P7 120.3(3) . . ?
C66 C65 P7 122.5(3) . . ?
C67 C66 C65 121.4(4) . . ?
C67 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C66 C67 C68 119.8(4) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C69 C68 C67 119.6(4) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C68 C69 C70 120.1(4) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C69 C70 C65 121.7(4) . . ?
C69 C70 H70 119.2 . . ?
C65 C70 H70 119.2 . . ?
C74 C71 C72 109.3(3) . . ?
C74 C71 C73 108.1(3) . . ?
C72 C71 C73 109.5(3) . . ?
C74 C71 P8 109.1(2) . . ?
C72 C71 P8 110.2(2) . . ?
C73 C71 P8 110.6(2) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C80 C75 C76 117.8(3) . . ?
C80 C75 P8 122.9(2) . . ?
C76 C75 P8 119.3(2) . . ?
C77 C76 C75 120.8(3) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C78 C77 C76 120.3(3) . . ?
C78 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C79 C78 C77 119.4(3) . . ?
C79 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
C78 C79 C80 120.6(3) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
C79 C80 C75 121.1(3) . . ?
C79 C80 H80 119.4 . . ?
C75 C80 H80 119.4 . . ?
C84 C81 C83 108.1(3) . . ?
C84 C81 C82 107.9(3) . . ?
C83 C81 C82 109.4(3) . . ?
C84 C81 P9 110.4(2) . . ?
C83 C81 P9 111.0(2) . . ?
C82 C81 P9 110.1(2) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C90 117.9(3) . . ?
C86 C85 P9 121.5(2) . . ?
C90 C85 P9 120.6(3) . . ?
C87 C86 C85 121.4(3) . . ?
C87 C86 H86 119.3 . . ?
C85 C86 H86 119.3 . . ?
C88 C87 C86 119.7(4) . . ?
C88 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
C89 C88 C87 119.8(3) . . ?
C89 C88 H88 120.1 . . ?
C87 C88 H88 120.1 . . ?
C88 C89 C90 120.5(3) . . ?
C88 C89 H89 119.7 . . ?
C90 C89 H89 119.7 . . ?
C89 C90 C85 120.7(3) . . ?
C89 C90 H90 119.7 . . ?
C85 C90 H90 119.7 . . ?
C93 C91 C94 109.7(3) . . ?
C93 C91 C92 108.7(3) . . ?
C94 C91 C92 108.0(3) . . ?
C93 C91 P10 114.9(2) . . ?
C94 C91 P10 106.5(2) . . ?
C92 C91 P10 108.9(2) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C100 116.7(3) . . ?
C96 C95 P10 118.9(3) . . ?
C100 C95 P10 124.4(3) . . ?
C97 C96 C95 121.3(4) . . ?
C97 C96 H96 119.4 . . ?
C95 C96 H96 119.4 . . ?
C98 C97 C96 120.6(3) . . ?
C98 C97 H97 119.7 . . ?
C96 C97 H97 119.7 . . ?
C97 C98 C99 119.4(3) . . ?
C97 C98 H98 120.3 . . ?
C99 C98 H98 120.3 . . ?
C100 C99 C98 120.0(4) . . ?
C100 C99 H99 120 . . ?
C98 C99 H99 120 . . ?
C99 C100 C95 121.9(3) . . ?
C99 C100 H100 119 . . ?
C95 C100 H100 119 . . ?
O1 C101 H10A 109.5 . . ?
O1 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
O1 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O1 C102 C103 108.1(3) . . ?
O1 C102 H10D 110.1 . . ?
C103 C102 H10D 110.1 . . ?
O1 C102 H10E 110.1 . . ?
C103 C102 H10E 110.1 . . ?
H10D C102 H10E 108.4 . . ?
O2 C103 C102 107.8(3) . . ?
O2 C103 H10F 110.1 . . ?
C102 C103 H10F 110.1 . . ?
O2 C103 H10G 110.1 . . ?
C102 C103 H10G 110.1 . . ?
H10F C103 H10G 108.5 . . ?
O2 C104 H10H 109.5 . . ?
O2 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
O2 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
O3 C105 H10K 109.5 . . ?
O3 C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
O3 C105 H10M 109.5 . . ?
H10K C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?
O3 C106 C107 107.2(3) . . ?
O3 C106 H10N 110.3 . . ?
C107 C106 H10N 110.3 . . ?
O3 C106 H10O 110.3 . . ?
C107 C106 H10O 110.3 . . ?
H10N C106 H10O 108.5 . . ?
O4 C107 C106 108.1(3) . . ?
O4 C107 H10P 110.1 . . ?
C106 C107 H10P 110.1 . . ?
O4 C107 H10Q 110.1 . . ?
C106 C107 H10Q 110.1 . . ?
H10P C107 H10Q 108.4 . . ?
O4 C108 H10R 109.5 . . ?
O4 C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
O4 C108 H10T 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
O5 C109 H10U 109.5 . . ?
O5 C109 H10V 109.5 . . ?
H10U C109 H10V 109.5 . . ?
O5 C109 H10W 109.5 . . ?
H10U C109 H10W 109.5 . . ?
H10V C109 H10W 109.5 . . ?
O5 C110 C111 108.4(4) . . ?
O5 C110 H11A 110 . . ?
C111 C110 H11A 110 . . ?
O5 C110 H11B 110 . . ?
C111 C110 H11B 110 . . ?
H11A C110 H11B 108.4 . . ?
O6 C111 C110 107.4(3) . . ?
O6 C111 H11C 110.2 . . ?
C110 C111 H11C 110.2 . . ?
O6 C111 H11D 110.2 . . ?
C110 C111 H11D 110.2 . . ?
H11C C111 H11D 108.5 . . ?
O6 C112 H11E 109.5 . . ?
O6 C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
O6 C112 H11G 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
O7 C113 H11H 109.5 . . ?
O7 C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
O7 C113 H11J 109.5 . . ?
H11H C113 H11J 109.5 . . ?
H11I C113 H11J 109.5 . . ?
O7 C114 C115 107.1(3) . . ?
O7 C114 H11K 110.3 . . ?
C115 C114 H11K 110.3 . . ?
O7 C114 H11L 110.3 . . ?
C115 C114 H11L 110.3 . . ?
H11K C114 H11L 108.5 . . ?
O8 C115 C114 108.4(4) . . ?
O8 C115 H11M 110 . . ?
C114 C115 H11M 110 . . ?
O8 C115 H11N 110 . . ?
C114 C115 H11N 110 . . ?
H11M C115 H11N 108.4 . . ?
O8 C116 H11O 109.5 . . ?
O8 C116 H11P 109.5 . . ?
H11O C116 H11P 109.5 . . ?
O8 C116 H11Q 109.5 . . ?
H11O C116 H11Q 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
O9 C117 H11R 109.5 . . ?
O9 C117 H11S 109.5 . . ?
H11R C117 H11S 109.5 . . ?
O9 C117 H11T 109.5 . . ?
H11R C117 H11T 109.5 . . ?
H11S C117 H11T 109.5 . . ?
O9 C118 C119 107.4(4) . . ?
O9 C118 H11U 110.2 . . ?
C119 C118 H11U 110.2 . . ?
O9 C118 H11V 110.2 . . ?
C119 C118 H11V 110.2 . . ?
H11U C118 H11V 108.5 . . ?
O10 C119 C118 108.7(4) . . ?
O10 C119 H11W 109.9 . . ?
C118 C119 H11W 109.9 . . ?
O10 C119 H11$ 109.9 . . ?
C118 C119 H11$ 109.9 . . ?
H11W C119 H11$ 108.3 . . ?
O10 C120 H12D 109.5 . . ?
O10 C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
O10 C120 H12F 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
O11 C121 H12G 109.5 . . ?
O11 C121 H12H 109.5 . . ?
H12G C121 H12H 109.5 . . ?
O11 C121 H12I 109.5 . . ?
H12G C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
O11 C122 C123 109.4(5) . . ?
O11 C122 H12J 109.8 . . ?
C123 C122 H12J 109.8 . . ?
O11 C122 H12K 109.8 . . ?
C123 C122 H12K 109.8 . . ?
H12J C122 H12K 108.2 . . ?
O12 C123 C122 110.5(4) . . ?
O12 C123 H12L 109.6 . . ?
C122 C123 H12L 109.6 . . ?
O12 C123 H12M 109.6 . . ?
C122 C123 H12M 109.6 . . ?
H12L C123 H12M 108.1 . . ?
O12 C124 H24E 109.5 . . ?
O12 C124 H24F 109.5 . . ?
H24E C124 H24F 109.5 . . ?
O12 C124 H24G 109.5 . . ?
H24E C124 H24G 109.5 . . ?
H24F C124 H24G 109.5 . . ?
P4 Fe1 P3 96.91(3) . . ?
P4 Fe1 P1 136.51(4) . . ?
P3 Fe1 P1 108.67(4) . . ?
P4 Fe1 Fe2 59.98(3) . . ?
P3 Fe1 Fe2 58.92(3) . . ?
P1 Fe1 Fe2 162.96(4) . . ?
P4 Fe1 P2 96.47(3) . . ?
P3 Fe1 P2 95.43(4) . . ?
P1 Fe1 P2 114.78(4) . . ?
Fe2 Fe1 P2 59.02(3) . . ?
P3 Fe2 P2 97.40(3) . . ?
P3 Fe2 P4 97.49(3) . . ?
P2 Fe2 P4 97.28(4) . . ?
P3 Fe2 Fe1 60.25(3) . . ?
P2 Fe2 Fe1 60.71(3) . . ?
P4 Fe2 Fe1 59.53(3) . . ?
P3 Fe2 P5 112.59(3) . . ?
P2 Fe2 P5 137.09(4) . . ?
P4 Fe2 P5 107.88(4) . . ?
Fe1 Fe2 P5 161.81(3) . . ?
P7 Fe3 P8 96.41(3) . . ?
P7 Fe3 P9 97.50(3) . . ?
P8 Fe3 P9 97.89(3) . . ?
P7 Fe3 P6 136.27(4) . . ?
P8 Fe3 P6 114.72(3) . . ?
P9 Fe3 P6 107.12(3) . . ?
P7 Fe3 Fe4 62.10(3) . . ?
P8 Fe3 Fe4 59.29(2) . . ?
P9 Fe3 Fe4 58.88(2) . . ?
P6 Fe3 Fe4 160.89(3) . . ?
P9 Fe4 P8 99.18(3) . . ?
P9 Fe4 Fe3 60.21(2) . . ?
P8 Fe4 Fe3 59.84(2) . . ?
P9 Fe4 P10 129.03(3) . . ?
P8 Fe4 P10 111.31(3) . . ?
Fe3 Fe4 P10 169.70(3) . . ?
P9 Fe4 P7 95.74(3) . . ?
P8 Fe4 P7 94.19(3) . . ?
Fe3 Fe4 P7 58.08(2) . . ?
P10 Fe4 P7 120.51(3) . . ?
O6 Li1 O3 90.7(3) . . ?
O6 Li1 O4 161.4(3) . . ?
O3 Li1 O4 78.7(2) . . ?
O6 Li1 O5 78.7(2) . . ?
O3 Li1 O5 107.2(3) . . ?
O4 Li1 O5 89.8(3) . . ?
O6 Li1 O1 93.5(2) . . ?
O3 Li1 O1 162.4(3) . . ?
O4 Li1 O1 101.2(3) . . ?
O5 Li1 O1 90.3(2) . . ?
O6 Li1 O2 100.9(3) . . ?
O3 Li1 O2 87.7(2) . . ?
O4 Li1 O2 93.9(3) . . ?
O5 Li1 O2 165.0(3) . . ?
O1 Li1 O2 74.7(2) . . ?
O10 Li2 O7 101.3(3) . . ?
O10 Li2 O8 90.5(3) . . ?
O7 Li2 O8 77.4(2) . . ?
O10 Li2 O9 78.0(2) . . ?
O7 Li2 O9 93.3(3) . . ?
O8 Li2 O9 163.6(3) . . ?
O10 Li2 O11 168.7(4) . . ?
O7 Li2 O11 88.9(3) . . ?
O8 Li2 O11 96.5(3) . . ?
O9 Li2 O11 96.8(3) . . ?
O10 Li2 O12 94.9(3) . . ?
O7 Li2 O12 163.4(3) . . ?
O8 Li2 O12 99.7(3) . . ?
O9 Li2 O12 93.0(3) . . ?
O11 Li2 O12 75.1(2) . . ?
C102 O1 C101 111.0(3) . . ?
C102 O1 Li1 113.1(2) . . ?
C101 O1 Li1 125.3(3) . . ?
C103 O2 C104 110.6(3) . . ?
C103 O2 Li1 113.6(2) . . ?
C104 O2 Li1 127.1(3) . . ?
C105 O3 C106 112.4(3) . . ?
C105 O3 Li1 127.7(3) . . ?
C106 O3 Li1 111.8(3) . . ?
C108 O4 C107 112.0(3) . . ?
C108 O4 Li1 128.5(3) . . ?
C107 O4 Li1 107.8(3) . . ?
C109 O5 C110 112.7(4) . . ?
C109 O5 Li1 130.0(3) . . ?
C110 O5 Li1 111.0(3) . . ?
C111 O6 C112 111.9(3) . . ?
C111 O6 Li1 109.3(3) . . ?
C112 O6 Li1 121.3(3) . . ?
C113 O7 C114 112.4(4) . . ?
C113 O7 Li2 127.2(4) . . ?
C114 O7 Li2 113.8(3) . . ?
C116 O8 C115 112.1(3) . . ?
C116 O8 Li2 122.5(3) . . ?
C115 O8 Li2 107.9(3) . . ?
C117 O9 C118 110.7(4) . . ?
C117 O9 Li2 125.3(4) . . ?
C118 O9 Li2 104.8(3) . . ?
C120 O10 C119 112.5(4) . . ?
C120 O10 Li2 125.2(4) . . ?
C119 O10 Li2 113.5(4) . . ?
C122 O11 C121 111.3(5) . . ?
C122 O11 Li2 117.0(4) . . ?
C121 O11 Li2 123.8(4) . . ?
C124 O12 C123 113.9(4) . . ?
C124 O12 Li2 128.9(4) . . ?
C123 O12 Li2 112.2(4) . . ?
C125 O13 C126 114.9(2) . . ?
C128 O14 C127 114.8(2) . . ?
O13 C125 H12O 109.5 . . ?
O13 C125 H12P 109.5 . . ?
H12O C125 H12P 109.5 . . ?
O13 C125 H12Q 109.5 . . ?
H12O C125 H12Q 109.5 . . ?
H12P C125 H12Q 109.5 . . ?
O13 C126 C127 112.1(2) . . ?
O13 C126 H12R 109.2 . . ?
C127 C126 H12R 109.2 . . ?
O13 C126 H12S 109.2 . . ?
C127 C126 H12S 109.2 . . ?
H12R C126 H12S 107.9 . . ?
O14 C127 C126 112.3(2) . . ?
O14 C127 H12T 109.1 . . ?
C126 C127 H12T 109.1 . . ?
O14 C127 H12U 109.1 . . ?
C126 C127 H12U 109.1 . . ?
H12T C127 H12U 107.9 . . ?
O14 C128 H12V 109.5 . . ?
O14 C128 H12W 109.5 . . ?
H12V C128 H12W 109.5 . . ?
O14 C128 H12$ 109.5 . . ?
H12V C128 H12$ 109.5 . . ?
H12W C128 H12$ 109.5 . . ?
C5 P1 C1 102.92(19) . . ?
C5 P1 Fe1 103.91(12) . . ?
C1 P1 Fe1 114.98(13) . . ?
C15 P2 C11 96.9(3) . . ?
C15 P2 C11A 100.9(5) . . ?
C15 P2 Fe2 121.06(12) . . ?
C11 P2 Fe2 129.2(2) . . ?
C11A P2 Fe2 133.3(5) . . ?
C15 P2 Fe1 114.10(12) . . ?
C11 P2 Fe1 135.1(3) . . ?
C11A P2 Fe1 122.2(4) . . ?
Fe2 P2 Fe1 60.27(3) . . ?
C25 P3 C21 98.05(14) . . ?
C25 P3 Fe2 118.53(11) . . ?
C21 P3 Fe2 133.10(11) . . ?
C25 P3 Fe1 118.83(11) . . ?
C21 P3 Fe1 126.61(12) . . ?
Fe2 P3 Fe1 60.82(3) . . ?
C35 P4 C31 98.33(15) . . ?
C35 P4 Fe1 120.21(12) . . ?
C31 P4 Fe1 134.35(11) . . ?
C35 P4 Fe2 116.37(12) . . ?
C31 P4 Fe2 124.84(12) . . ?
Fe1 P4 Fe2 60.50(3) . . ?
C45 P5 C41 102.70(16) . . ?
C45 P5 Fe2 103.09(12) . . ?
C41 P5 Fe2 110.80(12) . . ?
C55 P6 C51 101.02(17) . . ?
C55 P6 Fe3 104.07(11) . . ?
C51 P6 Fe3 113.24(13) . . ?
C65 P7 C61 98.40(15) . . ?
C65 P7 Fe3 125.85(11) . . ?
C61 P7 Fe3 129.87(12) . . ?
C65 P7 Fe4 112.42(12) . . ?
C61 P7 Fe4 127.74(13) . . ?
Fe3 P7 Fe4 59.82(2) . . ?
C75 P8 C71 99.49(14) . . ?
C75 P8 Fe4 113.42(10) . . ?
C71 P8 Fe4 133.05(10) . . ?
C75 P8 Fe3 123.68(11) . . ?
C71 P8 Fe3 125.32(10) . . ?
Fe4 P8 Fe3 60.86(2) . . ?
C85 P9 C81 98.06(14) . . ?
C85 P9 Fe4 121.60(10) . . ?
C81 P9 Fe4 130.20(10) . . ?
C85 P9 Fe3 115.21(10) . . ?
C81 P9 Fe3 129.87(11) . . ?
Fe4 P9 Fe3 60.91(2) . . ?
C95 P10 C91 99.84(15) . . ?
C95 P10 Fe4 111.33(10) . . ?
C91 P10 Fe4 115.13(10) . . ?

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
C10 C5 C6 C7 -1.6(6) . . . . ?
P1 C5 C6 C7 174.7(3) . . . . ?
C5 C6 C7 C8 2.5(6) . . . . ?
C6 C7 C8 C9 -0.8(6) . . . . ?
C7 C8 C9 C10 -1.6(7) . . . . ?
C8 C9 C10 C5 2.5(7) . . . . ?
C6 C5 C10 C9 -0.9(6) . . . . ?
P1 C5 C10 C9 -177.0(3) . . . . ?
C14A C11A C12A C11 -128(5) . . . . ?
C13A C11A C12A C11 -15(3) . . . . ?
P2 C11A C12A C11 98(4) . . . . ?
C13A C11 C12A C11A 160(4) . . . . ?
C14A C11 C12A C11A 41(4) . . . . ?
P2 C11 C12A C11A -69(4) . . . . ?
C14A C11 C13A C11A 83(4) . . . . ?
C12A C11 C13A C11A -16(4) . . . . ?
P2 C11 C13A C11A -132(4) . . . . ?
C14A C11A C13A C11 -81(4) . . . . ?
C12A C11A C13A C11 159(5) . . . . ?
P2 C11A C13A C11 38(3) . . . . ?
C12A C11A C14A C11 146(3) . . . . ?
C13A C11A C14A C11 31(2) . . . . ?
P2 C11A C14A C11 -79(2) . . . . ?
C13A C11 C14A C11A -131(3) . . . . ?
C12A C11 C14A C11A -24(2) . . . . ?
P2 C11 C14A C11A 78(3) . . . . ?
C20 C15 C16 C17 0.0(6) . . . . ?
P2 C15 C16 C17 179.3(3) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C17 C18 C19 -1.1(6) . . . . ?
C17 C18 C19 C20 1.3(6) . . . . ?
C16 C15 C20 C19 0.2(5) . . . . ?
P2 C15 C20 C19 -179.2(3) . . . . ?
C18 C19 C20 C15 -0.8(6) . . . . ?
C30 C25 C26 C27 -1.0(5) . . . . ?
P3 C25 C26 C27 175.8(3) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C26 C27 C28 C29 1.6(5) . . . . ?
C27 C28 C29 C30 -1.5(5) . . . . ?
C26 C25 C30 C29 1.2(5) . . . . ?
P3 C25 C30 C29 -175.6(3) . . . . ?
C28 C29 C30 C25 0.0(5) . . . . ?
C40 C35 C36 C37 -2.0(6) . . . . ?
P4 C35 C36 C37 179.3(3) . . . . ?
C35 C36 C37 C38 1.8(7) . . . . ?
C36 C37 C38 C39 -0.5(7) . . . . ?
C37 C38 C39 C40 -0.4(7) . . . . ?
C38 C39 C40 C35 0.2(7) . . . . ?
C36 C35 C40 C39 1.1(6) . . . . ?
P4 C35 C40 C39 179.7(3) . . . . ?
C50 C45 C46 C47 2.6(6) . . . . ?
P5 C45 C46 C47 -174.3(4) . . . . ?
C45 C46 C47 C48 -1.5(8) . . . . ?
C46 C47 C48 C49 -0.4(8) . . . . ?
C47 C48 C49 C50 1.0(7) . . . . ?
C48 C49 C50 C45 0.2(7) . . . . ?
C46 C45 C50 C49 -1.9(6) . . . . ?
P5 C45 C50 C49 174.8(3) . . . . ?
C60 C55 C56 C57 1.2(6) . . . . ?
P6 C55 C56 C57 177.1(4) . . . . ?
C55 C56 C57 C58 2.9(8) . . . . ?
C56 C57 C58 C59 -5.8(9) . . . . ?
C57 C58 C59 C60 4.9(9) . . . . ?
C56 C55 C60 C59 -2.2(7) . . . . ?
P6 C55 C60 C59 -177.9(4) . . . . ?
C58 C59 C60 C55 -0.8(9) . . . . ?
C70 C65 C66 C67 -2.4(5) . . . . ?
P7 C65 C66 C67 177.3(3) . . . . ?
C65 C66 C67 C68 -0.7(6) . . . . ?
C66 C67 C68 C69 2.5(6) . . . . ?
C67 C68 C69 C70 -1.2(6) . . . . ?
C68 C69 C70 C65 -2.1(5) . . . . ?
C66 C65 C70 C69 3.8(5) . . . . ?
P7 C65 C70 C69 -175.9(3) . . . . ?
C80 C75 C76 C77 1.3(5) . . . . ?
P8 C75 C76 C77 -177.8(3) . . . . ?
C75 C76 C77 C78 -1.6(6) . . . . ?
C76 C77 C78 C79 0.3(6) . . . . ?
C77 C78 C79 C80 1.3(6) . . . . ?
C78 C79 C80 C75 -1.5(5) . . . . ?
C76 C75 C80 C79 0.2(5) . . . . ?
P8 C75 C80 C79 179.3(3) . . . . ?
C90 C85 C86 C87 1.8(5) . . . . ?
P9 C85 C86 C87 -178.4(3) . . . . ?
C85 C86 C87 C88 -1.5(5) . . . . ?
C86 C87 C88 C89 0.1(6) . . . . ?
C87 C88 C89 C90 0.8(6) . . . . ?
C88 C89 C90 C85 -0.4(6) . . . . ?
C86 C85 C90 C89 -0.9(5) . . . . ?
P9 C85 C90 C89 179.4(3) . . . . ?
C100 C95 C96 C97 -0.7(5) . . . . ?
P10 C95 C96 C97 177.7(3) . . . . ?
C95 C96 C97 C98 -1.0(6) . . . . ?
C96 C97 C98 C99 1.8(5) . . . . ?
C97 C98 C99 C100 -0.9(5) . . . . ?
C98 C99 C100 C95 -0.9(5) . . . . ?
C96 C95 C100 C99 1.7(5) . . . . ?
P10 C95 C100 C99 -176.6(3) . . . . ?
O1 C102 C103 O2 -52.2(4) . . . . ?
O3 C106 C107 O4 56.5(4) . . . . ?
O5 C110 C111 O6 53.7(4) . . . . ?
O7 C114 C115 O8 -53.7(5) . . . . ?
O9 C118 C119 O10 -53.5(6) . . . . ?
O11 C122 C123 O12 44.2(7) . . . . ?
C103 C102 O1 C101 -169.2(3) . . . . ?
C103 C102 O1 Li1 44.0(4) . . . . ?
C102 C103 O2 C104 -173.3(3) . . . . ?
C102 C103 O2 Li1 36.6(4) . . . . ?
C107 C106 O3 C105 173.0(3) . . . . ?
C107 C106 O3 Li1 -35.7(4) . . . . ?
C106 C107 O4 C108 164.8(3) . . . . ?
C106 C107 O4 Li1 -48.6(4) . . . . ?
C111 C110 O5 C109 173.5(3) . . . . ?
C111 C110 O5 Li1 -31.4(4) . . . . ?
C110 C111 O6 C112 172.7(3) . . . . ?
C110 C111 O6 Li1 -50.1(4) . . . . ?
C115 C114 O7 C113 -175.4(5) . . . . ?
C115 C114 O7 Li2 30.9(5) . . . . ?
C114 C115 O8 C116 -171.9(4) . . . . ?
C114 C115 O8 Li2 50.3(5) . . . . ?
C119 C118 O9 C117 -168.0(4) . . . . ?
C119 C118 O9 Li2 54.3(5) . . . . ?
C118 C119 O10 C120 174.5(4) . . . . ?
C118 C119 O10 Li2 25.2(6) . . . . ?
C123 C122 O11 C121 177.2(6) . . . . ?
C123 C122 O11 Li2 -32.4(7) . . . . ?
C122 C123 O12 C124 166.7(5) . . . . ?
C122 C123 O12 Li2 -35.8(6) . . . . ?
C125 O13 C126 C127 170.7(15) . . . . ?
C128 O14 C127 C126 -178.5(14) . . . . ?
O13 C126 C127 O14 -173.2(19) . . . . ?
C6 C5 P1 C1 116.6(3) . . . . ?
C10 C5 P1 C1 -67.4(4) . . . . ?
C6 C5 P1 Fe1 -123.2(3) . . . . ?
C10 C5 P1 Fe1 52.8(3) . . . . ?
C20 C15 P2 C11 -102.9(4) . . . . ?
C16 C15 P2 C11 77.8(4) . . . . ?
C20 C15 P2 C11A -89.1(5) . . . . ?
C16 C15 P2 C11A 91.6(5) . . . . ?
C20 C15 P2 Fe2 112.4(3) . . . . ?
C16 C15 P2 Fe2 -66.9(3) . . . . ?
C20 C15 P2 Fe1 43.8(3) . . . . ?
C16 C15 P2 Fe1 -135.5(3) . . . . ?
C30 C25 P3 C21 96.0(3) . . . . ?
C26 C25 P3 C21 -80.7(3) . . . . ?
C30 C25 P3 Fe2 -53.6(3) . . . . ?
C26 C25 P3 Fe2 129.8(2) . . . . ?
C30 C25 P3 Fe1 -124.0(2) . . . . ?
C26 C25 P3 Fe1 59.3(3) . . . . ?
C36 C35 P4 C31 87.3(3) . . . . ?
C40 C35 P4 C31 -91.3(3) . . . . ?
C36 C35 P4 Fe1 -118.2(3) . . . . ?
C40 C35 P4 Fe1 63.2(3) . . . . ?
C36 C35 P4 Fe2 -48.5(4) . . . . ?
C40 C35 P4 Fe2 132.9(3) . . . . ?
C50 C45 P5 C41 65.1(3) . . . . ?
C46 C45 P5 C41 -118.2(3) . . . . ?
C50 C45 P5 Fe2 -50.1(3) . . . . ?
C46 C45 P5 Fe2 126.6(3) . . . . ?
C42 C41 P5 C45 -72.8(3) . . . . ?
C44 C41 P5 C45 51.1(3) . . . . ?
C43 C41 P5 C45 168.0(3) . . . . ?
C42 C41 P5 Fe2 36.7(3) . . . . ?
C44 C41 P5 Fe2 160.6(2) . . . . ?
C43 C41 P5 Fe2 -82.5(3) . . . . ?
C60 C55 P6 C51 -75.6(4) . . . . ?
C56 C55 P6 C51 108.8(3) . . . . ?
C60 C55 P6 Fe3 42.0(4) . . . . ?
C56 C55 P6 Fe3 -133.6(3) . . . . ?
C53 C51 P6 C55 179.7(3) . . . . ?
C52 C51 P6 C55 58.0(3) . . . . ?
C54 C51 P6 C55 -63.7(3) . . . . ?
C53 C51 P6 Fe3 69.0(3) . . . . ?
C52 C51 P6 Fe3 -52.7(3) . . . . ?
C54 C51 P6 Fe3 -174.4(3) . . . . ?
C70 C65 P7 C61 -92.7(3) . . . . ?
C66 C65 P7 C61 87.6(3) . . . . ?
C70 C65 P7 Fe3 112.3(3) . . . . ?
C66 C65 P7 Fe3 -67.4(3) . . . . ?
C70 C65 P7 Fe4 44.2(3) . . . . ?
C66 C65 P7 Fe4 -135.5(3) . . . . ?
C80 C75 P8 C71 71.8(3) . . . . ?
C76 C75 P8 C71 -109.1(3) . . . . ?
C80 C75 P8 Fe4 -142.4(3) . . . . ?
C76 C75 P8 Fe4 36.6(3) . . . . ?
C80 C75 P8 Fe3 -72.8(3) . . . . ?
C76 C75 P8 Fe3 106.2(3) . . . . ?
C86 C85 P9 C81 -92.8(3) . . . . ?
C90 C85 P9 C81 86.9(3) . . . . ?
C86 C85 P9 Fe4 55.7(3) . . . . ?
C90 C85 P9 Fe4 -124.6(2) . . . . ?
C86 C85 P9 Fe3 125.7(2) . . . . ?
C90 C85 P9 Fe3 -54.6(3) . . . . ?
C96 C95 P10 C91 -105.1(3) . . . . ?
C100 C95 P10 C91 73.2(3) . . . . ?
C96 C95 P10 Fe4 132.9(2) . . . . ?
C100 C95 P10 Fe4 -48.9(3) . . . . ?


# start Validation Reply Form
_vrf_PLAT910_kk18ipds            
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min).         22 Note
RESPONSE: Beamstop theta-min limit set too high
;
# end Validation Reply Form 
# END of CIF
_chemical_properties_physical    
Air-sensitive,Moisture-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_kk48
_database_code_depnum_ccdc_archive 'CCDC 1911164'
loop_
_audit_author_name
_audit_author_address
'Lukasz Ponikiewski'
;Gdansk University of Technology
Poland
;
_audit_update_record             
;
2020-06-02 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;

_audit_creation_date             2020-05-24T18:52:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C60  H110  Fe2 P5, C12 H30 O6 Li1, C2 H5 O1'
_chemical_formula_sum            'C74 H145 Fe2 Li O7 P5'
_chemical_formula_weight         1420.38
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n 2'
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_Int_Tables_number      34
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   23.6571(2)
_cell_length_b                   25.8470(4)
_cell_length_c                   13.2128(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8079.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    62460
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      29.46
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            'dark violet'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3100

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
__diffrn_radiation_monochromator 'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 261 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.044
_diffrn_reflns_number            83344
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.7
_diffrn_reflns_theta_max         29.306
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.98
_reflns_Friedel_coverage         0.914
_reflns_number_total             21750
_reflns_number_gt                16759
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     'iterative - e.g. charge flipping method'
_atom_sites_solution_secondary   'iterative - e.g. charge flipping method'
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0831P)²+3.8660P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         21750
_refine_ls_number_parameters     727
_refine_ls_number_restraints     45
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.058
_refine_ls_wR_factor_ref         0.1547
_refine_ls_wR_factor_gt          0.1421
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 6486 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(8)
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.067

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2359(2) 0.0640(2) 0.4374(4) 0.0421(11) Uani 1 1 d . . . . .
H1 H 0.246445 0.026589 0.434716 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2636(3) 0.0880(3) 0.5313(5) 0.0584(16) Uani 1 1 d . . . . .
H2A H 0.254381 0.125319 0.534432 0.07 Uiso 1 1 calc R U . . .
H2B H 0.305208 0.084565 0.526098 0.07 Uiso 1 1 calc R U . . .
C3 C 0.2429(3) 0.0611(4) 0.6289(6) 0.076(2) Uani 1 1 d . . . . .
H3A H 0.253395 0.024041 0.626766 0.092 Uiso 1 1 calc R U . . .
H3B H 0.261664 0.076935 0.688206 0.092 Uiso 1 1 calc R U . . .
C4 C 0.1793(4) 0.0659(4) 0.6403(6) 0.079(2) Uani 1 1 d . . . . .
H4A H 0.168785 0.102828 0.647419 0.095 Uiso 1 1 calc R U . . .
H4B H 0.166788 0.047361 0.701838 0.095 Uiso 1 1 calc R U . . .
C5 C 0.1506(3) 0.0430(3) 0.5473(5) 0.0641(18) Uani 1 1 d . . . . .
H5A H 0.109259 0.048089 0.552823 0.077 Uiso 1 1 calc R U . . .
H5B H 0.157975 0.005282 0.54505 0.077 Uiso 1 1 calc R U . . .
C6 C 0.1717(2) 0.0678(2) 0.4492(5) 0.0488(13) Uani 1 1 d . . . . .
H6A H 0.153431 0.050482 0.39091 0.059 Uiso 1 1 calc R U . . .
H6B H 0.160477 0.104653 0.448162 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3204(2) 0.0577(2) 0.2720(5) 0.0458(12) Uani 1 1 d . . . . .
H7 H 0.336385 0.078108 0.214403 0.055 Uiso 1 1 calc R U . . .
C8 C 0.3068(3) 0.0048(3) 0.2277(6) 0.0628(17) Uani 1 1 d . . . . .
H8A H 0.290178 -0.017511 0.280925 0.075 Uiso 1 1 calc R U . . .
H8B H 0.278528 0.008631 0.172938 0.075 Uiso 1 1 calc R U . . .
C9 C 0.3598(4) -0.0207(3) 0.1858(8) 0.091(3) Uani 1 1 d . . . . .
H9A H 0.350045 -0.055909 0.161924 0.109 Uiso 1 1 calc R U . . .
H9B H 0.372998 -0.000646 0.126478 0.109 Uiso 1 1 calc R U . . .
C10 C 0.4062(4) -0.0246(3) 0.2589(8) 0.096(3) Uani 1 1 d . . . . .
H10A H 0.439862 -0.039351 0.22508 0.115 Uiso 1 1 calc R U . . .
H10B H 0.395083 -0.048299 0.314297 0.115 Uiso 1 1 calc R U . . .
C11 C 0.4210(3) 0.0278(3) 0.3029(9) 0.089(3) Uani 1 1 d . . . . .
H11A H 0.436884 0.050166 0.249083 0.107 Uiso 1 1 calc R U . . .
H11B H 0.450129 0.023566 0.35606 0.107 Uiso 1 1 calc R U . . .
C12 C 0.3682(2) 0.0538(3) 0.3486(6) 0.0652(19) Uani 1 1 d . . . . .
H12A H 0.355188 0.033517 0.407734 0.078 Uiso 1 1 calc R U . . .
H12B H 0.378213 0.088919 0.372502 0.078 Uiso 1 1 calc R U . . .
C13 C 0.1890(3) 0.2563(3) 0.4907(5) 0.0609(17) Uani 1 1 d . . . . .
H13 H 0.224878 0.247479 0.526835 0.073 Uiso 1 1 calc R U . . .
C14 C 0.1518(5) 0.2230(4) 0.5406(6) 0.0898(14) Uani 1 1 d . . . . .
H14A H 0.164934 0.187005 0.529957 0.108 Uiso 1 1 calc R U . . .
H14B H 0.114115 0.226152 0.508699 0.108 Uiso 1 1 calc R U . . .
C15 C 0.1452(5) 0.2322(3) 0.6564(6) 0.0898(14) Uani 1 1 d . . . . .
H15A H 0.111806 0.213173 0.681705 0.108 Uiso 1 1 calc R U . . .
H15B H 0.179017 0.218947 0.692188 0.108 Uiso 1 1 calc R U . . .
C16 C 0.1383(5) 0.2894(5) 0.6783(8) 0.124(4) Uani 1 1 d . . . . .
H16A H 0.098564 0.298935 0.66397 0.149 Uiso 1 1 calc R U . . .
H16B H 0.144644 0.294849 0.75161 0.149 Uiso 1 1 calc R U . . .
C17 C 0.1725(5) 0.3231(4) 0.6267(6) 0.0898(14) Uani 1 1 d . . . . .
H17A H 0.209077 0.324703 0.662864 0.108 Uiso 1 1 calc R U . . .
H17B H 0.155175 0.357866 0.631158 0.108 Uiso 1 1 calc R U . . .
C18 C 0.1847(5) 0.3124(4) 0.5175(6) 0.0898(14) Uani 1 1 d . . . . .
H18A H 0.154379 0.328148 0.475961 0.108 Uiso 1 1 calc R U . . .
H18B H 0.220622 0.329573 0.49914 0.108 Uiso 1 1 calc R U . . .
C19 C 0.1461(2) 0.2408(2) 0.2772(4) 0.0439(12) Uani 1 1 d . . . . .
H19 H 0.16101 0.240257 0.206445 0.053 Uiso 1 1 calc R U . . .
C20 C 0.1108(2) 0.1917(3) 0.2848(5) 0.0556(15) Uani 1 1 d . . . . .
H20A H 0.094456 0.188775 0.353564 0.067 Uiso 1 1 calc R U . . .
H20B H 0.135073 0.161068 0.272857 0.067 Uiso 1 1 calc R U . . .
C21 C 0.0627(3) 0.1933(4) 0.2051(6) 0.085(3) Uani 1 1 d . . . . .
H21A H 0.079262 0.190727 0.13643 0.102 Uiso 1 1 calc R U . . .
H21B H 0.037466 0.163196 0.215081 0.102 Uiso 1 1 calc R U . . .
C22 C 0.0280(3) 0.2433(5) 0.2128(7) 0.108(4) Uani 1 1 d . . . . .
H22A H -0.000624 0.24377 0.158125 0.129 Uiso 1 1 calc R U . . .
H22B H 0.007676 0.243721 0.27834 0.129 Uiso 1 1 calc R U . . .
C23 C 0.0639(3) 0.2906(4) 0.2049(7) 0.094(3) Uani 1 1 d . . . . .
H23A H 0.040094 0.321632 0.215563 0.113 Uiso 1 1 calc R U . . .
H23B H 0.080137 0.292688 0.135979 0.113 Uiso 1 1 calc R U . . .
C24 C 0.1123(3) 0.2905(3) 0.2831(7) 0.073(2) Uani 1 1 d . . . . .
H24A H 0.137608 0.320333 0.270243 0.088 Uiso 1 1 calc R U . . .
H24B H 0.096374 0.294391 0.351967 0.088 Uiso 1 1 calc R U . . .
C31 C 0.3833(2) 0.2057(3) 0.1221(4) 0.0468(13) Uani 1 1 d . . . . .
H31 H 0.402205 0.227213 0.175025 0.056 Uiso 1 1 calc R U . . .
C32 C 0.4172(3) 0.1569(3) 0.1269(6) 0.0633(17) Uani 1 1 d . . . . .
H32A H 0.401138 0.131716 0.078421 0.076 Uiso 1 1 calc R U . . .
H32B H 0.413607 0.142014 0.195574 0.076 Uiso 1 1 calc R U . . .
C33 C 0.4792(3) 0.1642(5) 0.1033(8) 0.094(3) Uani 1 1 d . . . . .
H33A H 0.498351 0.130105 0.102352 0.113 Uiso 1 1 calc R U . . .
H33B H 0.497062 0.185635 0.156467 0.113 Uiso 1 1 calc R U . . .
C34 C 0.4860(4) 0.1910(4) -0.0018(7) 0.092(3) Uani 1 1 d . . . . .
H34A H 0.526584 0.195346 -0.018074 0.11 Uiso 1 1 calc R U . . .
H34B H 0.468352 0.169681 -0.055313 0.11 Uiso 1 1 calc R U . . .
C35 C 0.4577(3) 0.2427(4) 0.0036(7) 0.081(2) Uani 1 1 d . . . . .
H35A H 0.461665 0.260727 -0.062136 0.097 Uiso 1 1 calc R U . . .
H35B H 0.476239 0.264172 0.056168 0.097 Uiso 1 1 calc R U . . .
C36 C 0.3950(3) 0.2363(3) 0.0291(7) 0.076(2) Uani 1 1 d . . . . .
H36A H 0.378035 0.271041 0.037176 0.091 Uiso 1 1 calc R U . . .
H36B H 0.376038 0.219299 -0.0288 0.091 Uiso 1 1 calc R U . . .
C37 C 0.4285(2) 0.2259(3) 0.3819(5) 0.0535(15) Uani 1 1 d . . . . .
H37 H 0.429782 0.212787 0.310709 0.064 Uiso 1 1 calc R U . . .
C38 C 0.4602(3) 0.1859(4) 0.4422(9) 0.091(3) Uani 1 1 d . . . . .
H38A H 0.441872 0.151726 0.43353 0.109 Uiso 1 1 calc R U . . .
H38B H 0.458706 0.19499 0.514944 0.109 Uiso 1 1 calc R U . . .
C39 C 0.5229(3) 0.1823(4) 0.4079(9) 0.100(3) Uani 1 1 d . . . . .
H39A H 0.5435 0.158367 0.453321 0.119 Uiso 1 1 calc R U . . .
H39B H 0.524544 0.167963 0.338504 0.119 Uiso 1 1 calc R U . . .
C40 C 0.5515(3) 0.2346(5) 0.4095(8) 0.098(3) Uani 1 1 d . . . . .
H40A H 0.553816 0.247029 0.480292 0.118 Uiso 1 1 calc R U . . .
H40B H 0.590539 0.230992 0.383529 0.118 Uiso 1 1 calc R U . . .
C41 C 0.5212(3) 0.2733(4) 0.3481(7) 0.090(3) Uani 1 1 d . . . . .
H41A H 0.523801 0.26362 0.275785 0.108 Uiso 1 1 calc R U . . .
H41B H 0.539425 0.30747 0.356706 0.108 Uiso 1 1 calc R U . . .
C42 C 0.4595(3) 0.2772(3) 0.3783(5) 0.0621(18) Uani 1 1 d . . . . .
H42A H 0.4571 0.293581 0.445852 0.075 Uiso 1 1 calc R U . . .
H42B H 0.439887 0.300129 0.329637 0.075 Uiso 1 1 calc R U . . .
C49 C 0.2809(3) 0.3511(3) 0.0799(6) 0.0651(19) Uani 1 1 d . . . . .
H49 H 0.288784 0.317901 0.043615 0.078 Uiso 1 1 calc R U . . .
C50 C 0.3017(3) 0.3902(4) 0.0111(6) 0.085(3) Uani 1 1 d . . . . .
H50A H 0.342446 0.383693 -0.000853 0.102 Uiso 1 1 calc R U . . .
H50B H 0.298501 0.424279 0.044785 0.102 Uiso 1 1 calc R U . . .
C51 C 0.2731(3) 0.3936(3) -0.0887(5) 0.0653(18) Uani 1 1 d . . . . .
H51A H 0.287475 0.365592 -0.133024 0.078 Uiso 1 1 calc R U . . .
H51B H 0.282774 0.427016 -0.120818 0.078 Uiso 1 1 calc R U . . .
C52 C 0.2086(3) 0.3890(4) -0.0809(6) 0.080(2) Uani 1 1 d . . . . .
H52A H 0.193117 0.423291 -0.06238 0.096 Uiso 1 1 calc R U . . .
H52B H 0.193505 0.379936 -0.148484 0.096 Uiso 1 1 calc R U . . .
C53 C 0.1890(3) 0.3521(5) -0.0101(7) 0.107(4) Uani 1 1 d . . . . .
H53A H 0.192236 0.317354 -0.041076 0.128 Uiso 1 1 calc R U . . .
H53B H 0.148292 0.358636 0.002091 0.128 Uiso 1 1 calc R U . . .
C54 C 0.2189(2) 0.3510(3) 0.0919(5) 0.0570(16) Uani 1 1 d . . . . .
H54A H 0.207391 0.381514 0.132099 0.068 Uiso 1 1 calc R U . . .
H54B H 0.207374 0.31957 0.12949 0.068 Uiso 1 1 calc R U . . .
C55 C 0.3074(3) 0.4041(3) 0.2734(7) 0.069(2) Uani 1 1 d . . . . .
H55 H 0.307542 0.432676 0.222436 0.083 Uiso 1 1 calc R U . . .
C56 C 0.2509(3) 0.4076(5) 0.3259(9) 0.116(2) Uani 1 1 d . . . . .
H56A H 0.220906 0.408367 0.273612 0.139 Uiso 1 1 calc R U . . .
H56B H 0.245354 0.375743 0.366342 0.139 Uiso 1 1 calc R U . . .
C57 C 0.2428(4) 0.4533(5) 0.3943(9) 0.116(2) Uani 1 1 d . . . . .
H57A H 0.239447 0.48482 0.352021 0.139 Uiso 1 1 calc R U . . .
H57B H 0.206793 0.449044 0.431377 0.139 Uiso 1 1 calc R U . . .
C58 C 0.2861(4) 0.4610(4) 0.4646(7) 0.094(3) Uani 1 1 d . . . . .
H58A H 0.287111 0.431514 0.512386 0.113 Uiso 1 1 calc R U . . .
H58B H 0.278524 0.492848 0.503833 0.113 Uiso 1 1 calc R U . . .
C59 C 0.3446(3) 0.4659(5) 0.4106(9) 0.116(2) Uani 1 1 d . . . . .
H59A H 0.375357 0.468243 0.461259 0.139 Uiso 1 1 calc R U . . .
H59B H 0.345581 0.49731 0.367836 0.139 Uiso 1 1 calc R U . . .
C60 C 0.3522(3) 0.4164(5) 0.3440(9) 0.116(2) Uani 1 1 d . . . . .
H60A H 0.387687 0.420222 0.3051 0.139 Uiso 1 1 calc R U . . .
H60B H 0.357082 0.386472 0.3899 0.139 Uiso 1 1 calc R U . . .
C61 C 0.5065(3) 0.4181(3) 0.8660(5) 0.0648(18) Uani 1 1 d . . . . .
H61A H 0.544816 0.412718 0.839891 0.097 Uiso 1 1 calc R U . . .
H61B H 0.507966 0.441136 0.9249 0.097 Uiso 1 1 calc R U . . .
H61C H 0.490178 0.384817 0.88594 0.097 Uiso 1 1 calc R U . . .
C62 C 0.4158(2) 0.4500(2) 0.8226(5) 0.0531(14) Uani 1 1 d . . . . .
H62A H 0.415969 0.472698 0.882942 0.064 Uiso 1 1 calc R U . . .
H62B H 0.397734 0.41676 0.84121 0.064 Uiso 1 1 calc R U . . .
C63 C 0.3838(2) 0.4753(2) 0.7374(5) 0.0513(14) Uani 1 1 d . . . . .
H63A H 0.381048 0.451624 0.67876 0.062 Uiso 1 1 calc R U . . .
H63B H 0.345075 0.48448 0.759566 0.062 Uiso 1 1 calc R U . . .
C64 C 0.3829(2) 0.5530(2) 0.6446(4) 0.0485(13) Uani 1 1 d . . . . .
H64A H 0.405193 0.58376 0.627705 0.073 Uiso 1 1 calc R U . . .
H64B H 0.373973 0.533913 0.582573 0.073 Uiso 1 1 calc R U . . .
H64C H 0.347801 0.563497 0.678096 0.073 Uiso 1 1 calc R U . . .
C65 C 0.4729(3) 0.3975(2) 0.5536(5) 0.0494(13) Uani 1 1 d . . . . .
H65A H 0.458048 0.385266 0.618567 0.074 Uiso 1 1 calc R U . . .
H65B H 0.446132 0.389062 0.499572 0.074 Uiso 1 1 calc R U . . .
H65C H 0.509259 0.380719 0.53993 0.074 Uiso 1 1 calc R U . . .
C66 C 0.5021(3) 0.4708(2) 0.4653(4) 0.0467(13) Uani 1 1 d . . . . .
H66A H 0.480057 0.456391 0.408234 0.056 Uiso 1 1 calc R U . . .
H66B H 0.542027 0.460124 0.457169 0.056 Uiso 1 1 calc R U . . .
Li1 Li 0.5 0.5 0.6883(8) 0.036(2) Uani 1 2 d S T P . .
O1 O 0.47220(15) 0.44115(15) 0.7889(3) 0.0450(8) Uani 1 1 d . . . . .
O2 O 0.41452(13) 0.52083(15) 0.7105(3) 0.0416(8) Uani 1 1 d . . . . .
O3 O 0.48068(15) 0.45193(14) 0.5578(3) 0.0391(8) Uani 1 1 d . . . . .
P1 P 0.25579(5) 0.09456(5) 0.31361(12) 0.0375(3) Uani 1 1 d . . . . .
P2 P 0.21072(5) 0.24135(5) 0.35782(10) 0.0306(2) Uani 1 1 d . . . . .
P3 P 0.30877(5) 0.20526(5) 0.16825(11) 0.0322(2) Uani 1 1 d . . . . .
P4 P 0.35122(5) 0.23128(5) 0.41170(11) 0.0319(2) Uani 1 1 d . . . . .
P5 P 0.32476(6) 0.34522(6) 0.20243(14) 0.0445(3) Uani 1 1 d . . . . .
Fe1 Fe 0.28326(2) 0.18158(2) 0.33008(8) 0.02911(14) Uani 1 1 d . . . . .
Fe2 Fe 0.29396(3) 0.27022(2) 0.28700(7) 0.02744(13) Uani 1 1 d . . . . .
C25 C 0.2725(3) 0.1869(2) 0.0459(8) 0.039(2) Uani 0.604(10) 1 d D . P A 1
H25 H 0.287184 0.210134 -0.008601 0.047 Uiso 0.604(10) 1 calc R U P A 1
C26 C 0.2087(3) 0.1957(3) 0.0544(6) 0.057(3) Uani 0.604(10) 1 d D . P A 1
H26A H 0.192736 0.172453 0.106682 0.068 Uiso 0.604(10) 1 calc R U P A 1
H26B H 0.201161 0.231845 0.074817 0.068 Uiso 0.604(10) 1 calc R U P A 1
C27 C 0.1808(3) 0.1847(4) -0.0477(6) 0.056(3) Uani 0.604(10) 1 d D . P A 1
H27A H 0.196951 0.207858 -0.099849 0.068 Uiso 0.604(10) 1 calc R U P A 1
H27B H 0.139757 0.191643 -0.043044 0.068 Uiso 0.604(10) 1 calc R U P A 1
C28 C 0.1904(3) 0.1283(4) -0.0785(11) 0.074(4) Uani 0.604(10) 1 d D . P A 1
H28A H 0.171545 0.105179 -0.029156 0.088 Uiso 0.604(10) 1 calc R U P A 1
H28B H 0.173314 0.122081 -0.145813 0.088 Uiso 0.604(10) 1 calc R U P A 1
C29 C 0.2534(4) 0.1159(4) -0.0823(7) 0.081(5) Uani 0.604(10) 1 d D . P A 1
H29A H 0.270583 0.134403 -0.140237 0.097 Uiso 0.604(10) 1 calc R U P A 1
H29B H 0.258276 0.078329 -0.094017 0.097 Uiso 0.604(10) 1 calc R U P A 1
C30 C 0.2847(3) 0.1310(3) 0.0144(5) 0.037(2) Uani 0.604(10) 1 d D . P A 1
H30A H 0.325834 0.126736 0.003725 0.044 Uiso 0.604(10) 1 calc R U P A 1
H30B H 0.273198 0.107415 0.069806 0.044 Uiso 0.604(10) 1 calc R U P A 1
C43 C 0.3618(5) 0.2497(4) 0.5480(6) 0.030(3) Uani 0.470(11) 1 d D . P B 1
H43 H 0.40359 0.250347 0.559404 0.036 Uiso 0.470(11) 1 calc R U P B 1
C44 C 0.3381(7) 0.2093(3) 0.6211(7) 0.035(2) Uani 0.470(11) 1 d D . P B 1
H44A H 0.296462 0.207706 0.614136 0.042 Uiso 0.470(11) 1 calc R U P B 1
H44B H 0.353602 0.174793 0.603975 0.042 Uiso 0.470(11) 1 calc R U P B 1
C45 C 0.3535(5) 0.2229(3) 0.7300(6) 0.035(2) Uani 0.470(11) 1 d D . P B 1
H45A H 0.395094 0.222329 0.737839 0.042 Uiso 0.470(11) 1 calc R U P B 1
H45B H 0.337353 0.196582 0.776268 0.042 Uiso 0.470(11) 1 calc R U P B 1
C46 C 0.3310(5) 0.2763(3) 0.7589(6) 0.042(3) Uani 0.470(11) 1 d D . P B 1
H46A H 0.343205 0.28503 0.828494 0.05 Uiso 0.470(11) 1 calc R U P B 1
H46B H 0.289155 0.276001 0.757488 0.05 Uiso 0.470(11) 1 calc R U P B 1
C47 C 0.3530(5) 0.3173(3) 0.6852(7) 0.035(2) Uani 0.470(11) 1 d D . P B 1
H47A H 0.335477 0.351072 0.701557 0.042 Uiso 0.470(11) 1 calc R U P B 1
H47B H 0.394402 0.320892 0.693788 0.042 Uiso 0.470(11) 1 calc R U P B 1
C48 C 0.3401(5) 0.3036(3) 0.5753(6) 0.035(2) Uani 0.470(11) 1 d D . P B 1
H48A H 0.358009 0.329458 0.530186 0.042 Uiso 0.470(11) 1 calc R U P B 1
H48B H 0.298759 0.305029 0.564122 0.042 Uiso 0.470(11) 1 calc R U P B 1
C25A C 0.2532(7) 0.1839(6) 0.0767(7) 0.048(5) Uani 0.396(10) 1 d D . P A 2
H25A H 0.218293 0.18762 0.118862 0.057 Uiso 0.396(10) 1 calc R U P A 2
C26A C 0.2410(7) 0.2224(4) -0.0084(10) 0.064(5) Uiso 0.396(10) 1 d D . P A 2
H26C H 0.227765 0.254828 0.023424 0.076 Uiso 0.396(10) 1 calc R U P A 2
H26D H 0.277528 0.230267 -0.041708 0.076 Uiso 0.396(10) 1 calc R U P A 2
C27A C 0.1989(9) 0.2086(6) -0.0918(14) 0.118(10) Uiso 0.396(10) 1 d D . P A 2
H27C H 0.206623 0.229828 -0.152627 0.141 Uiso 0.396(10) 1 calc R U P A 2
H27D H 0.160018 0.216344 -0.06858 0.141 Uiso 0.396(10) 1 calc R U P A 2
C28A C 0.2036(8) 0.1512(6) -0.1187(8) 0.075(7) Uani 0.396(10) 1 d D . P A 2
H28C H 0.241407 0.144154 -0.147642 0.09 Uiso 0.396(10) 1 calc R U P A 2
H28D H 0.174908 0.142406 -0.170512 0.09 Uiso 0.396(10) 1 calc R U P A 2
C29A C 0.1946(13) 0.1175(6) -0.0249(13) 0.21(3) Uiso 0.396(10) 1 d D . P A 2
H29C H 0.159726 0.127627 0.011572 0.257 Uiso 0.396(10) 1 calc R U P A 2
H29D H 0.192106 0.080445 -0.043317 0.257 Uiso 0.396(10) 1 calc R U P A 2
C30A C 0.2471(15) 0.1282(5) 0.0391(14) 0.159(15) Uiso 0.396(10) 1 d D . P A 2
H30C H 0.280942 0.119427 -0.001443 0.19 Uiso 0.396(10) 1 calc R U P A 2
H30D H 0.246497 0.104921 0.098519 0.19 Uiso 0.396(10) 1 calc R U P A 2
C43A C 0.3376(5) 0.2512(4) 0.5480(6) 0.033(3) Uani 0.530(11) 1 d D . P B 2
H43A H 0.299(5) 0.2584(10) 0.5513(7) 0.039 Uiso 0.530(11) 1 calc R U P B 2
C44A C 0.3477(6) 0.2089(3) 0.6268(7) 0.051(4) Uani 0.530(11) 1 d D . P B 2
H44C H 0.325683 0.177751 0.607977 0.061 Uiso 0.530(11) 1 calc R U P B 2
H44D H 0.388197 0.199401 0.626894 0.061 Uiso 0.530(11) 1 calc R U P B 2
C45A C 0.3305(5) 0.2261(4) 0.7329(7) 0.052(3) Uani 0.530(11) 1 d D . P B 2
H45C H 0.339724 0.198477 0.782077 0.062 Uiso 0.530(11) 1 calc R U P B 2
H45D H 0.289184 0.232032 0.735045 0.062 Uiso 0.530(11) 1 calc R U P B 2
C46A C 0.3613(5) 0.2759(4) 0.7627(6) 0.057(4) Uani 0.530(11) 1 d D . P B 2
H46C H 0.34841 0.28726 0.830418 0.069 Uiso 0.530(11) 1 calc R U P B 2
H46D H 0.402478 0.269243 0.766358 0.069 Uiso 0.530(11) 1 calc R U P B 2
C47A C 0.3497(7) 0.3186(3) 0.6853(8) 0.075(6) Uani 0.530(11) 1 d D . P B 2
H47C H 0.30893 0.327197 0.685667 0.09 Uiso 0.530(11) 1 calc R U P B 2
H47D H 0.37102 0.350118 0.704203 0.09 Uiso 0.530(11) 1 calc R U P B 2
C48A C 0.3672(6) 0.3013(4) 0.5795(6) 0.059(4) Uani 0.530(11) 1 d D . P B 2
H48C H 0.408617 0.295955 0.577825 0.07 Uiso 0.530(11) 1 calc R U P B 2
H48D H 0.35783 0.328918 0.53033 0.07 Uiso 0.530(11) 1 calc R U P B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.528(7) . ?
C1 C2 1.534(8) . ?
C1 P1 1.876(6) . ?
C1 H1 1 . ?
C2 C3 1.545(10) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.516(11) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.524(11) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.530(9) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C12 1.520(9) . ?
C7 C8 1.523(9) . ?
C7 P1 1.884(5) . ?
C7 H7 1 . ?
C8 C9 1.521(10) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C10 1.466(14) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.515(13) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.542(9) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.397(11) . ?
C13 C18 1.494(11) . ?
C13 P2 1.870(6) . ?
C13 H13 1 . ?
C14 C15 1.557(10) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.515(14) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.368(13) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.498(10) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C24 1.517(9) . ?
C19 C20 1.521(8) . ?
C19 P2 1.863(5) . ?
C19 H19 1 . ?
C20 C21 1.552(9) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.534(14) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.494(15) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.542(10) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C31 C36 1.487(10) . ?
C31 C32 1.496(9) . ?
C31 P3 1.865(5) . ?
C31 H31 1 . ?
C32 C33 1.510(10) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.561(14) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.496(12) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.531(10) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.505(11) . ?
C37 C42 1.515(9) . ?
C37 P4 1.876(6) . ?
C37 H37 1 . ?
C38 C39 1.553(11) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.512(13) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.473(14) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.517(10) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C49 C50 1.446(10) . ?
C49 C54 1.475(8) . ?
C49 P5 1.929(7) . ?
C49 H49 1 . ?
C50 C51 1.485(11) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C51 C52 1.533(10) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C52 C53 1.415(12) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C53 C54 1.523(11) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C55 C60 1.448(11) . ?
C55 C56 1.509(11) . ?
C55 P5 1.834(7) . ?
C55 H55 1 . ?
C56 C57 1.500(13) . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C57 C58 1.396(13) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C58 C59 1.562(13) . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C59 C60 1.562(12) . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C60 H60A 0.99 . ?
C60 H60B 0.99 . ?
C61 O1 1.432(7) . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 O1 1.424(6) . ?
C62 C63 1.508(9) . ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C63 O2 1.428(7) . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C64 O2 1.416(6) . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 O3 1.419(6) . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 O3 1.410(6) . ?
C66 C66 1.512(12) 2_665 ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
Li1 O2 2.113(4) 2_665 ?
Li1 O2 2.113(4) . ?
Li1 O1 2.124(8) 2_665 ?
Li1 O1 2.125(8) . ?
Li1 O3 2.174(9) 2_665 ?
Li1 O3 2.174(9) . ?
P1 Fe1 2.3513(14) . ?
P2 Fe2 2.3046(13) . ?
P2 Fe1 2.3379(13) . ?
P3 C25A 1.869(11) . ?
P3 C25 1.891(8) . ?
P3 Fe1 2.3044(14) . ?
P3 Fe2 2.3247(13) . ?
P4 C43 1.880(8) . ?
P4 C43A 1.901(9) . ?
P4 Fe1 2.3234(13) . ?
P4 Fe2 2.3585(13) . ?
P5 Fe2 2.3530(15) . ?
Fe1 Fe2 2.3744(9) . ?
C25 C26 1.530(3) . ?
C25 C30 1.531(3) . ?
C25 H25 1 . ?
C26 C27 1.528(3) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.529(3) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 C29 1.527(3) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C30 1.527(3) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C43 C44 1.528(3) . ?
C43 C48 1.529(3) . ?
C43 H43 1 . ?
C44 C45 1.526(3) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 C46 1.529(3) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 C47 1.530(3) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 C48 1.526(3) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C25A C26A 1.528(3) . ?
C25A C30A 1.530(3) . ?
C25A H25A 1 . ?
C26A C27A 1.528(3) . ?
C26A H26C 0.99 . ?
C26A H26D 0.99 . ?
C27A C28A 1.529(3) . ?
C27A H27C 0.99 . ?
C27A H27D 0.99 . ?
C28A C29A 1.530(3) . ?
C28A H28C 0.99 . ?
C28A H28D 0.99 . ?
C29A C30A 1.528(3) . ?
C29A H29C 0.99 . ?
C29A H29D 0.99 . ?
C30A H30C 0.99 . ?
C30A H30D 0.99 . ?
C43A C48A 1.529(3) . ?
C43A C44A 1.529(3) . ?
C43A H43A 0.92(12) . ?
C44A C45A 1.526(3) . ?
C44A H44C 0.99 . ?
C44A H44D 0.99 . ?
C45A C46A 1.530(3) . ?
C45A H45C 0.99 . ?
C45A H45D 0.99 . ?
C46A C47A 1.529(3) . ?
C46A H46C 0.99 . ?
C46A H46D 0.99 . ?
C47A C48A 1.526(3) . ?
C47A H47C 0.99 . ?
C47A H47D 0.99 . ?
C48A H48C 0.99 . ?
C48A H48D 0.99 . ?

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
C6 C1 C2 108.5(5) . . ?
C6 C1 P1 108.1(4) . . ?
C2 C1 P1 115.3(4) . . ?
C6 C1 H1 108.2 . . ?
C2 C1 H1 108.2 . . ?
P1 C1 H1 108.2 . . ?
C1 C2 C3 110.9(5) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108 . . ?
C4 C3 C2 111.2(6) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108 . . ?
C3 C4 C5 109.2(6) . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C4 C5 C6 112.0(6) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C1 C6 C5 112.6(5) . . ?
C1 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C1 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C12 C7 C8 110.7(5) . . ?
C12 C7 P1 116.3(4) . . ?
C8 C7 P1 113.2(4) . . ?
C12 C7 H7 105.2 . . ?
C8 C7 H7 105.2 . . ?
P1 C7 H7 105.2 . . ?
C9 C8 C7 110.7(6) . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 114.0(8) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C11 111.4(7) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108 . . ?
C10 C11 C12 110.6(6) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C7 C12 C11 111.7(7) . . ?
C7 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C7 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C18 116.3(6) . . ?
C14 C13 P2 119.2(6) . . ?
C18 C13 P2 116.2(5) . . ?
C14 C13 H13 99.7 . . ?
C18 C13 H13 99.7 . . ?
P2 C13 H13 99.7 . . ?
C13 C14 C15 115.6(8) . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C14 110.4(8) . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 117.4(8) . . ?
C17 C16 H16A 107.9 . . ?
C15 C16 H16A 107.9 . . ?
C17 C16 H16B 107.9 . . ?
C15 C16 H16B 107.9 . . ?
H16A C16 H16B 107.2 . . ?
C16 C17 C18 118.5(9) . . ?
C16 C17 H17A 107.7 . . ?
C18 C17 H17A 107.7 . . ?
C16 C17 H17B 107.7 . . ?
C18 C17 H17B 107.7 . . ?
H17A C17 H17B 107.1 . . ?
C13 C18 C17 114.8(8) . . ?
C13 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
C13 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.5 . . ?
C24 C19 C20 114.5(5) . . ?
C24 C19 P2 113.3(5) . . ?
C20 C19 P2 114.8(4) . . ?
C24 C19 H19 104.2 . . ?
C20 C19 H19 104.2 . . ?
P2 C19 H19 104.2 . . ?
C19 C20 C21 109.5(6) . . ?
C19 C20 H20A 109.8 . . ?
C21 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 C20 111.7(7) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C21 112.3(6) . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 112.0(8) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C19 C24 C23 111.0(7) . . ?
C19 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C19 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108 . . ?
C36 C31 C32 112.5(5) . . ?
C36 C31 P3 116.8(4) . . ?
C32 C31 P3 119.3(5) . . ?
C36 C31 H31 101.4 . . ?
C32 C31 H31 101.4 . . ?
P3 C31 H31 101.4 . . ?
C31 C32 C33 114.1(7) . . ?
C31 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 C34 109.8(7) . . ?
C32 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C35 C34 C33 108.0(7) . . ?
C35 C34 H34A 110.1 . . ?
C33 C34 H34A 110.1 . . ?
C35 C34 H34B 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
C34 C35 C36 110.3(7) . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C31 C36 C35 114.9(7) . . ?
C31 C36 H36A 108.5 . . ?
C35 C36 H36A 108.5 . . ?
C31 C36 H36B 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C38 C37 C42 112.2(6) . . ?
C38 C37 P4 115.2(5) . . ?
C42 C37 P4 114.3(5) . . ?
C38 C37 H37 104.6 . . ?
C42 C37 H37 104.6 . . ?
P4 C37 H37 104.6 . . ?
C37 C38 C39 111.2(8) . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108 . . ?
C40 C39 C38 111.7(7) . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 112.4(7) . . ?
C41 C40 H40A 109.1 . . ?
C39 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 C42 111.6(7) . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 108 . . ?
C37 C42 C41 114.5(7) . . ?
C37 C42 H42A 108.6 . . ?
C41 C42 H42A 108.6 . . ?
C37 C42 H42B 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C50 C49 C54 114.1(6) . . ?
C50 C49 P5 113.5(5) . . ?
C54 C49 P5 116.4(5) . . ?
C50 C49 H49 103.6 . . ?
C54 C49 H49 103.6 . . ?
P5 C49 H49 103.6 . . ?
C49 C50 C51 116.3(6) . . ?
C49 C50 H50A 108.2 . . ?
C51 C50 H50A 108.2 . . ?
C49 C50 H50B 108.2 . . ?
C51 C50 H50B 108.2 . . ?
H50A C50 H50B 107.4 . . ?
C50 C51 C52 112.9(6) . . ?
C50 C51 H51A 109 . . ?
C52 C51 H51A 109 . . ?
C50 C51 H51B 109 . . ?
C52 C51 H51B 109 . . ?
H51A C51 H51B 107.8 . . ?
C53 C52 C51 115.1(7) . . ?
C53 C52 H52A 108.5 . . ?
C51 C52 H52A 108.5 . . ?
C53 C52 H52B 108.5 . . ?
C51 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?
C52 C53 C54 116.4(8) . . ?
C52 C53 H53A 108.2 . . ?
C54 C53 H53A 108.2 . . ?
C52 C53 H53B 108.2 . . ?
C54 C53 H53B 108.2 . . ?
H53A C53 H53B 107.3 . . ?
C49 C54 C53 111.6(6) . . ?
C49 C54 H54A 109.3 . . ?
C53 C54 H54A 109.3 . . ?
C49 C54 H54B 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 108 . . ?
C60 C55 C56 109.8(8) . . ?
C60 C55 P5 110.4(6) . . ?
C56 C55 P5 118.9(6) . . ?
C60 C55 H55 105.6 . . ?
C56 C55 H55 105.6 . . ?
P5 C55 H55 105.6 . . ?
C57 C56 C55 115.9(8) . . ?
C57 C56 H56A 108.3 . . ?
C55 C56 H56A 108.3 . . ?
C57 C56 H56B 108.3 . . ?
C55 C56 H56B 108.3 . . ?
H56A C56 H56B 107.4 . . ?
C58 C57 C56 114.8(9) . . ?
C58 C57 H57A 108.6 . . ?
C56 C57 H57A 108.6 . . ?
C58 C57 H57B 108.6 . . ?
C56 C57 H57B 108.6 . . ?
H57A C57 H57B 107.5 . . ?
C57 C58 C59 111.0(8) . . ?
C57 C58 H58A 109.4 . . ?
C59 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
C59 C58 H58B 109.4 . . ?
H58A C58 H58B 108 . . ?
C58 C59 C60 107.0(8) . . ?
C58 C59 H59A 110.3 . . ?
C60 C59 H59A 110.3 . . ?
C58 C59 H59B 110.3 . . ?
C60 C59 H59B 110.3 . . ?
H59A C59 H59B 108.6 . . ?
C55 C60 C59 117.4(8) . . ?
C55 C60 H60A 108 . . ?
C59 C60 H60A 108 . . ?
C55 C60 H60B 108 . . ?
C59 C60 H60B 108 . . ?
H60A C60 H60B 107.2 . . ?
O1 C61 H61A 109.5 . . ?
O1 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O1 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O1 C62 C63 107.8(5) . . ?
O1 C62 H62A 110.1 . . ?
C63 C62 H62A 110.1 . . ?
O1 C62 H62B 110.1 . . ?
C63 C62 H62B 110.1 . . ?
H62A C62 H62B 108.5 . . ?
O2 C63 C62 106.7(5) . . ?
O2 C63 H63A 110.4 . . ?
C62 C63 H63A 110.4 . . ?
O2 C63 H63B 110.4 . . ?
C62 C63 H63B 110.4 . . ?
H63A C63 H63B 108.6 . . ?
O2 C64 H64A 109.5 . . ?
O2 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O2 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O3 C65 H65A 109.5 . . ?
O3 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O3 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O3 C66 C66 108.8(4) . 2_665 ?
O3 C66 H66A 109.9 . . ?
C66 C66 H66A 109.9 2_665 . ?
O3 C66 H66B 109.9 . . ?
C66 C66 H66B 109.9 2_665 . ?
H66A C66 H66B 108.3 . . ?
O2 Li1 O2 164.0(6) 2_665 . ?
O2 Li1 O1 78.4(2) 2_665 2_665 ?
O2 Li1 O1 91.5(3) . 2_665 ?
O2 Li1 O1 91.5(3) 2_665 . ?
O2 Li1 O1 78.4(2) . . ?
O1 Li1 O1 102.5(5) 2_665 . ?
O2 Li1 O3 93.1(2) 2_665 2_665 ?
O2 Li1 O3 99.5(3) . 2_665 ?
O1 Li1 O3 91.26(15) 2_665 2_665 ?
O1 Li1 O3 166.1(4) . 2_665 ?
O2 Li1 O3 99.5(3) 2_665 . ?
O2 Li1 O3 93.1(2) . . ?
O1 Li1 O3 166.1(4) 2_665 . ?
O1 Li1 O3 91.26(15) . . ?
O3 Li1 O3 75.1(4) 2_665 . ?
C62 O1 C61 112.0(4) . . ?
C62 O1 Li1 111.8(3) . . ?
C61 O1 Li1 124.6(4) . . ?
C64 O2 C63 111.6(4) . . ?
C64 O2 Li1 124.7(4) . . ?
C63 O2 Li1 108.2(3) . . ?
C66 O3 C65 110.9(4) . . ?
C66 O3 Li1 114.4(3) . . ?
C65 O3 Li1 128.6(4) . . ?
C1 P1 C7 104.2(3) . . ?
C1 P1 Fe1 113.02(18) . . ?
C7 P1 Fe1 106.64(18) . . ?
C19 P2 C13 108.2(3) . . ?
C19 P2 Fe2 118.16(17) . . ?
C13 P2 Fe2 123.3(3) . . ?
C19 P2 Fe1 120.5(2) . . ?
C13 P2 Fe1 119.1(2) . . ?
Fe2 P2 Fe1 61.52(4) . . ?
C31 P3 C25A 117.1(5) . . ?
C31 P3 C25 98.7(3) . . ?
C31 P3 Fe1 123.55(18) . . ?
C25A P3 Fe1 109.7(4) . . ?
C25 P3 Fe1 127.4(3) . . ?
C31 P3 Fe2 111.0(2) . . ?
C25A P3 Fe2 122.9(5) . . ?
C25 P3 Fe2 133.6(2) . . ?
Fe1 P3 Fe2 61.72(4) . . ?
C37 P4 C43 95.2(4) . . ?
C37 P4 C43A 112.6(4) . . ?
C37 P4 Fe1 122.40(19) . . ?
C43 P4 Fe1 132.6(3) . . ?
C43A P4 Fe1 118.2(3) . . ?
C37 P4 Fe2 116.4(2) . . ?
C43 P4 Fe2 129.7(3) . . ?
C43A P4 Fe2 116.7(3) . . ?
Fe1 P4 Fe2 60.94(4) . . ?
C55 P5 C49 104.1(4) . . ?
C55 P5 Fe2 111.8(3) . . ?
C49 P5 Fe2 107.3(2) . . ?
P3 Fe1 P4 95.89(5) . . ?
P3 Fe1 P2 99.34(5) . . ?
P4 Fe1 P2 94.00(5) . . ?
P3 Fe1 P1 103.92(5) . . ?
P4 Fe1 P1 139.74(5) . . ?
P2 Fe1 P1 116.34(5) . . ?
P3 Fe1 Fe2 59.56(4) . . ?
P4 Fe1 Fe2 60.26(4) . . ?
P2 Fe1 Fe2 58.55(4) . . ?
P1 Fe1 Fe2 158.49(5) . . ?
P2 Fe2 P3 99.72(5) . . ?
P2 Fe2 P5 136.41(5) . . ?
P3 Fe2 P5 103.17(6) . . ?
P2 Fe2 P4 93.95(5) . . ?
P3 Fe2 P4 94.40(5) . . ?
P5 Fe2 P4 120.36(5) . . ?
P2 Fe2 Fe1 59.93(4) . . ?
P3 Fe2 Fe1 58.72(4) . . ?
P5 Fe2 Fe1 160.35(5) . . ?
P4 Fe2 Fe1 58.80(4) . . ?
C26 C25 C30 110.2(3) . . ?
C26 C25 P3 110.3(6) . . ?
C30 C25 P3 112.6(5) . . ?
C26 C25 H25 107.9 . . ?
C30 C25 H25 107.9 . . ?
P3 C25 H25 107.9 . . ?
C27 C26 C25 109.5(5) . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C26 C27 C28 110.4(5) . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C27 110.7(3) . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 C30 113.1(5) . . ?
C28 C29 H29A 109 . . ?
C30 C29 H29A 109 . . ?
C28 C29 H29B 109 . . ?
C30 C29 H29B 109 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C25 112.1(4) . . ?
C29 C30 H30A 109.2 . . ?
C25 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C25 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C44 C43 C48 110.6(3) . . ?
C44 C43 P4 112.6(7) . . ?
C48 C43 P4 114.3(7) . . ?
C44 C43 H43 106.3 . . ?
C48 C43 H43 106.3 . . ?
P4 C43 H43 106.3 . . ?
C45 C44 C43 110.6(5) . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C44 C45 C46 111.1(5) . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108 . . ?
C45 C46 C47 110.4(3) . . ?
C45 C46 H46A 109.6 . . ?
C47 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C47 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C48 C47 C46 112.1(5) . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C43 111.6(5) . . ?
C47 C48 H48A 109.3 . . ?
C43 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C43 C48 H48B 109.3 . . ?
H48A C48 H48B 108 . . ?
C26A C25A C30A 110.7(3) . . ?
C26A C25A P3 114.6(9) . . ?
C30A C25A P3 123.6(13) . . ?
C26A C25A H25A 101.1 . . ?
C30A C25A H25A 101.1 . . ?
P3 C25A H25A 101.1 . . ?
C27A C26A C25A 120.2(7) . . ?
C27A C26A H26C 107.3 . . ?
C25A C26A H26C 107.3 . . ?
C27A C26A H26D 107.3 . . ?
C25A C26A H26D 107.3 . . ?
H26C C26A H26D 106.9 . . ?
C26A C27A C28A 110.2(6) . . ?
C26A C27A H27C 109.6 . . ?
C28A C27A H27C 109.6 . . ?
C26A C27A H27D 109.6 . . ?
C28A C27A H27D 109.6 . . ?
H27C C27A H27D 108.1 . . ?
C27A C28A C29A 110.7(3) . . ?
C27A C28A H28C 109.5 . . ?
C29A C28A H28C 109.5 . . ?
C27A C28A H28D 109.5 . . ?
C29A C28A H28D 109.5 . . ?
H28C C28A H28D 108.1 . . ?
C30A C29A C28A 103.4(5) . . ?
C30A C29A H29C 111.1 . . ?
C28A C29A H29C 111.1 . . ?
C30A C29A H29D 111.1 . . ?
C28A C29A H29D 111.1 . . ?
H29C C29A H29D 109 . . ?
C29A C30A C25A 115.3(10) . . ?
C29A C30A H30C 108.4 . . ?
C25A C30A H30C 108.4 . . ?
C29A C30A H30D 108.4 . . ?
C25A C30A H30D 108.4 . . ?
H30C C30A H30D 107.5 . . ?
C48A C43A C44A 110.4(3) . . ?
C48A C43A P4 114.2(7) . . ?
C44A C43A P4 115.1(7) . . ?
C48A C43A H43A 105.4 . . ?
C44A C43A H43A 105.4 . . ?
P4 C43A H43A 105.4 . . ?
C45A C44A C43A 112.0(6) . . ?
C45A C44A H44C 109.2 . . ?
C43A C44A H44C 109.2 . . ?
C45A C44A H44D 109.2 . . ?
C43A C44A H44D 109.2 . . ?
H44C C44A H44D 107.9 . . ?
C44A C45A C46A 110.8(5) . . ?
C44A C45A H45C 109.5 . . ?
C46A C45A H45C 109.5 . . ?
C44A C45A H45D 109.5 . . ?
C46A C45A H45D 109.5 . . ?
H45C C45A H45D 108.1 . . ?
C47A C46A C45A 110.5(3) . . ?
C47A C46A H46C 109.6 . . ?
C45A C46A H46C 109.6 . . ?
C47A C46A H46D 109.6 . . ?
C45A C46A H46D 109.6 . . ?
H46C C46A H46D 108.1 . . ?
C48A C47A C46A 110.7(6) . . ?
C48A C47A H47C 109.5 . . ?
C46A C47A H47C 109.5 . . ?
C48A C47A H47D 109.5 . . ?
C46A C47A H47D 109.5 . . ?
H47C C47A H47D 108.1 . . ?
C47A C48A C43A 111.9(6) . . ?
C47A C48A H48C 109.2 . . ?
C43A C48A H48C 109.2 . . ?
C47A C48A H48D 109.2 . . ?
C43A C48A H48D 109.2 . . ?
H48C C48A H48D 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 56.8(7) . . . . ?
P1 C1 C2 C3 178.2(5) . . . . ?
C1 C2 C3 C4 -59.7(9) . . . . ?
C2 C3 C4 C5 57.4(9) . . . . ?
C3 C4 C5 C6 -55.4(9) . . . . ?
C2 C1 C6 C5 -55.4(7) . . . . ?
P1 C1 C6 C5 178.9(4) . . . . ?
C4 C5 C6 C1 55.9(8) . . . . ?
C12 C7 C8 C9 -53.2(8) . . . . ?
P1 C7 C8 C9 174.2(6) . . . . ?
C7 C8 C9 C10 54.6(10) . . . . ?
C8 C9 C10 C11 -55.3(11) . . . . ?
C9 C10 C11 C12 54.4(11) . . . . ?
C8 C7 C12 C11 54.8(8) . . . . ?
P1 C7 C12 C11 -174.2(5) . . . . ?
C10 C11 C12 C7 -55.0(10) . . . . ?
C18 C13 C14 C15 -44.2(13) . . . . ?
P2 C13 C14 C15 168.6(7) . . . . ?
C13 C14 C15 C16 45.3(14) . . . . ?
C14 C15 C16 C17 -42.7(15) . . . . ?
C15 C16 C17 C18 39.2(17) . . . . ?
C14 C13 C18 C17 37.2(13) . . . . ?
P2 C13 C18 C17 -174.6(8) . . . . ?
C16 C17 C18 C13 -34.5(16) . . . . ?
C24 C19 C20 C21 53.2(8) . . . . ?
P2 C19 C20 C21 -173.2(5) . . . . ?
C19 C20 C21 C22 -52.9(8) . . . . ?
C20 C21 C22 C23 55.3(9) . . . . ?
C21 C22 C23 C24 -54.6(10) . . . . ?
C20 C19 C24 C23 -53.1(8) . . . . ?
P2 C19 C24 C23 172.6(6) . . . . ?
C22 C23 C24 C19 52.6(9) . . . . ?
C36 C31 C32 C33 47.1(9) . . . . ?
P3 C31 C32 C33 -170.7(6) . . . . ?
C31 C32 C33 C34 -54.7(10) . . . . ?
C32 C33 C34 C35 60.7(11) . . . . ?
C33 C34 C35 C36 -59.6(10) . . . . ?
C32 C31 C36 C35 -46.1(10) . . . . ?
P3 C31 C36 C35 170.6(6) . . . . ?
C34 C35 C36 C31 54.2(10) . . . . ?
C42 C37 C38 C39 -50.0(10) . . . . ?
P4 C37 C38 C39 176.9(6) . . . . ?
C37 C38 C39 C40 53.3(11) . . . . ?
C38 C39 C40 C41 -55.6(12) . . . . ?
C39 C40 C41 C42 53.7(10) . . . . ?
C38 C37 C42 C41 49.9(9) . . . . ?
P4 C37 C42 C41 -176.6(5) . . . . ?
C40 C41 C42 C37 -51.3(9) . . . . ?
C54 C49 C50 C51 -48.8(12) . . . . ?
P5 C49 C50 C51 174.7(7) . . . . ?
C49 C50 C51 C52 42.6(12) . . . . ?
C50 C51 C52 C53 -39.8(12) . . . . ?
C51 C52 C53 C54 43.3(14) . . . . ?
C50 C49 C54 C53 48.7(11) . . . . ?
P5 C49 C54 C53 -176.1(7) . . . . ?
C52 C53 C54 C49 -47.4(13) . . . . ?
C60 C55 C56 C57 43.2(15) . . . . ?
P5 C55 C56 C57 171.7(9) . . . . ?
C55 C56 C57 C58 -50.6(17) . . . . ?
C56 C57 C58 C59 56.1(15) . . . . ?
C57 C58 C59 C60 -55.1(14) . . . . ?
C56 C55 C60 C59 -47.4(14) . . . . ?
P5 C55 C60 C59 179.6(9) . . . . ?
C58 C59 C60 C55 53.4(15) . . . . ?
O1 C62 C63 O2 -55.9(6) . . . . ?
C63 C62 O1 C61 178.6(5) . . . . ?
C63 C62 O1 Li1 33.5(6) . . . . ?
C62 C63 O2 C64 -168.8(4) . . . . ?
C62 C63 O2 Li1 50.5(6) . . . . ?
C66 C66 O3 C65 168.1(5) 2_665 . . . ?
C66 C66 O3 Li1 -36.8(7) 2_665 . . . ?
C6 C1 P1 C7 -149.2(4) . . . . ?
C2 C1 P1 C7 89.2(5) . . . . ?
C6 C1 P1 Fe1 95.4(4) . . . . ?
C2 C1 P1 Fe1 -26.2(5) . . . . ?
C12 C7 P1 C1 -52.4(5) . . . . ?
C8 C7 P1 C1 77.5(5) . . . . ?
C12 C7 P1 Fe1 67.4(5) . . . . ?
C8 C7 P1 Fe1 -162.7(4) . . . . ?
C24 C19 P2 C13 55.6(5) . . . . ?
C20 C19 P2 C13 -78.6(5) . . . . ?
C24 C19 P2 Fe2 -90.6(5) . . . . ?
C20 C19 P2 Fe2 135.2(4) . . . . ?
C24 C19 P2 Fe1 -162.4(4) . . . . ?
C20 C19 P2 Fe1 63.4(5) . . . . ?
C14 C13 P2 C19 60.8(8) . . . . ?
C18 C13 P2 C19 -86.5(7) . . . . ?
C14 C13 P2 Fe2 -155.1(7) . . . . ?
C18 C13 P2 Fe2 57.6(8) . . . . ?
C14 C13 P2 Fe1 -81.8(8) . . . . ?
C18 C13 P2 Fe1 130.9(6) . . . . ?
C36 C31 P3 C25A 55.5(8) . . . . ?
C32 C31 P3 C25A -85.2(7) . . . . ?
C36 C31 P3 C25 51.0(6) . . . . ?
C32 C31 P3 C25 -89.7(5) . . . . ?
C36 C31 P3 Fe1 -162.0(5) . . . . ?
C32 C31 P3 Fe1 57.3(6) . . . . ?
C36 C31 P3 Fe2 -92.7(6) . . . . ?
C32 C31 P3 Fe2 126.6(5) . . . . ?
C38 C37 P4 C43 60.9(6) . . . . ?
C42 C37 P4 C43 -71.2(6) . . . . ?
C38 C37 P4 C43A 61.8(7) . . . . ?
C42 C37 P4 C43A -70.3(6) . . . . ?
C38 C37 P4 Fe1 -88.7(6) . . . . ?
C42 C37 P4 Fe1 139.2(4) . . . . ?
C38 C37 P4 Fe2 -159.6(5) . . . . ?
C42 C37 P4 Fe2 68.3(5) . . . . ?
C60 C55 P5 C49 -156.3(7) . . . . ?
C56 C55 P5 C49 75.5(9) . . . . ?
C60 C55 P5 Fe2 88.2(7) . . . . ?
C56 C55 P5 Fe2 -40.0(9) . . . . ?
C31 P3 C25 C26 -166.9(5) . . . . ?
Fe1 P3 C25 C26 48.0(6) . . . . ?
Fe2 P3 C25 C26 -36.6(7) . . . . ?
C31 P3 C25 C30 69.6(6) . . . . ?
Fe1 P3 C25 C30 -75.6(6) . . . . ?
Fe2 P3 C25 C30 -160.1(4) . . . . ?
C30 C25 C26 C27 -59.5(8) . . . . ?
P3 C25 C26 C27 175.6(7) . . . . ?
C25 C26 C27 C28 61.5(9) . . . . ?
C26 C27 C28 C29 -57.1(10) . . . . ?
C27 C28 C29 C30 51.8(11) . . . . ?
C28 C29 C30 C25 -50.8(11) . . . . ?
C26 C25 C30 C29 54.2(9) . . . . ?
P3 C25 C30 C29 177.8(7) . . . . ?
C37 P4 C43 C44 -116.1(7) . . . . ?
Fe1 P4 C43 C44 28.4(9) . . . . ?
Fe2 P4 C43 C44 112.9(7) . . . . ?
C37 P4 C43 C48 116.7(7) . . . . ?
Fe1 P4 C43 C48 -98.8(7) . . . . ?
Fe2 P4 C43 C48 -14.3(9) . . . . ?
C48 C43 C44 C45 -57.2(11) . . . . ?
P4 C43 C44 C45 173.7(9) . . . . ?
C43 C44 C45 C46 58.3(11) . . . . ?
C44 C45 C46 C47 -56.3(10) . . . . ?
C45 C46 C47 C48 54.1(11) . . . . ?
C46 C47 C48 C43 -54.0(11) . . . . ?
C44 C43 C48 C47 55.0(10) . . . . ?
P4 C43 C48 C47 -176.7(7) . . . . ?
C31 P3 C25A C26A -71.5(13) . . . . ?
Fe1 P3 C25A C26A 141.1(10) . . . . ?
Fe2 P3 C25A C26A 72.7(12) . . . . ?
C31 P3 C25A C30A 69.2(17) . . . . ?
Fe1 P3 C25A C30A -78.2(17) . . . . ?
Fe2 P3 C25A C30A -146.7(15) . . . . ?
C30A C25A C26A C27A 31(3) . . . . ?
P3 C25A C26A C27A 176.6(13) . . . . ?
C25A C26A C27A C28A -37.1(19) . . . . ?
C26A C27A C28A C29A 56.6(13) . . . . ?
C27A C28A C29A C30A -68.9(8) . . . . ?
C28A C29A C30A C25A 64.1(15) . . . . ?
C26A C25A C30A C29A -45(2) . . . . ?
P3 C25A C30A C29A 172.6(12) . . . . ?
C48A C43A C44A C45A 54.4(12) . . . . ?
P4 C43A C44A C45A -174.5(8) . . . . ?
C43A C44A C45A C46A -55.9(12) . . . . ?
C44A C45A C46A C47A 56.8(11) . . . . ?
C45A C46A C47A C48A -57.1(11) . . . . ?
C46A C47A C48A C43A 56.6(13) . . . . ?
C44A C43A C48A C47A -54.7(12) . . . . ?
P4 C43A C48A C47A 173.7(9) . . . . ?




# start Validation Reply Form
_vrf_PLAT220_kk48                
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.0 Ratio 
RESPONSE: Disorder model of two cyclohexyl groups
;
_vrf_PLAT410_kk48                
;
PROBLEM: Short Intra H...H Contact  H13      ..H43A     .       1.81 Ang.  
         x,y,z  =      1_555 Check 
RESPONSE: Disorder model of two cyclohexyl groups
;
_vrf_PLAT910_kk48                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Beamstop theta-min limit set too high
;
_vrf_FORMU01_kk48                
;
PROBLEM: There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C74 H145 Fe2 Li1 O7 P5
            Atom count from the _atom_site data:  C66 H125 Fe2 Li0.5 O3 P5
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Two Li(DME)3 molecules and two DME molecules 
	that were omitted from the model (unit cell) were included in the formula for calculation of the
	intensive properties.
;
_vrf_CELLZ01_kk48                
;
PROBLEM: Difference between formula and atom_site contents detected.
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Two Li(DME)3 molecules and two DME molecules 
	that were omitted from the model (unit cell) were included in the formula for calculation of the
	intensive properties.
;
_vrf_PLAT041_kk48                
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Two Li(DME)3 molecules and two DME molecules 
	that were omitted from the model (unit cell) were included in the formula for calculation of the
	intensive properties.
;
_vrf_PLAT042_kk48                
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check 
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Two Li(DME)3 molecules and two DME molecules 
	that were omitted from the model (unit cell) were included in the formula for calculation of the
	intensive properties.
;
_vrf_PLAT044_kk48                
;
PROBLEM: Calculated and Reported Density Dx  Differ by ..     0.1513 Check
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Two Li(DME)3 molecules and two DME molecules 
	that were omitted from the model (unit cell) were included in the formula for calculation of the
	intensive properties.
;
_vrf_PLAT068_kk48                
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check 
RESPONSE: This structure was treated via Platon?s Squeeze procedure.
	Please see platon_squeeze_details for full details. Two Li(DME)3 molecules and two DME molecules 
	that were omitted from the model (unit cell) were included in the formula for calculation of the
	intensive properties.
;
# end Validation Reply Form  
# END of CIF
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_refine_special_details          SQUEEZE
