# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_20181213-
_database_code_depnum_ccdc_archive 'CCDC 1886904'
loop_
_audit_author_name
_audit_author_address
'Takahiro Horibe'
;Nagoya University
Japan
;
_audit_update_record             
;
2018-12-22 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-12-14
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C89 H68 Fe O5 P4, 2(C F3 O3 S), 2(C H4 O)'
_chemical_formula_sum            'C93 H76 F6 Fe O13 P4 S2'
_chemical_formula_weight         1759.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.5435(7)
_cell_length_b                   15.7355(5)
_cell_length_c                   22.4546(8)
_cell_angle_alpha                98.365(3)
_cell_angle_beta                 100.634(4)
_cell_angle_gamma                113.523(4)
_cell_volume                     4800.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13985
_cell_measurement_temperature    93
_cell_measurement_theta_max      28.0860
_cell_measurement_theta_min      2.1070
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_unetI/netI     0.1833
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            87871
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.753
_diffrn_reflns_theta_min         1.557
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00  75.00   0.50   15.00    --  -15.00  45.00   0.00  360
  2  ω   -105.00  75.00   0.50   15.00    --  -15.00  45.00  90.00  360
  3  ω   -105.00  75.00   0.50   15.00    --  -15.00  45.00 180.00  360
  4  ω   -105.00  75.00   0.50   15.00    --  -15.00  45.00 270.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0053355000
_diffrn_orient_matrix_UB_12      -0.0241773000
_diffrn_orient_matrix_UB_13      0.0243666000
_diffrn_orient_matrix_UB_21      0.0505312000
_diffrn_orient_matrix_UB_22      0.0266821000
_diffrn_orient_matrix_UB_23      0.0147369000
_diffrn_orient_matrix_UB_31      -0.0092664000
_diffrn_orient_matrix_UB_32      0.0356692000
_diffrn_orient_matrix_UB_33      0.0169411000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13217
_reflns_number_total             26633
_reflns_odcompleteness_completeness 88.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.68
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.188
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         26633
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1833
_refine_ls_R_factor_gt           0.1094
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1903P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3067
_refine_ls_wR_factor_ref         0.3485
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O00C-H00C
 0.85 with sigma of 0.01
 C031-H00C
 1.924674 with sigma of 0.02
 Fe01-H00C
 2.578985 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S007: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 S007
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00R(H00R), C00T(H00T), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C012(H012), C013(H013), C014(H014), C015(H015), C017(H017), C018(H018),
 C019(H019), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01G(H01G),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022),
 C023(H023), C024(H024), C025(H025), C026(H026), C027(H027), C028(H028),
 C029(H029), C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F),
 C02G(H02G), C02H(H02H), C02I(H02I), C02K(H02K), C02L(H02L), C02M(H02M),
 C02N(H02N), C02P(H02P), C02R(H02R), C02S(H02S), C02T(H02T), C02V(H02V),
 C02W(H02W), C02X(H02X), C02Y(H02Y), C030(H030)
5.b Idealised Me refined as rotating group:
 C02A(H02A,H02J,H02O), C02O(H02Q,H02U,H02Z), C031(H03A,H03B,H03C)
5.c Idealised tetrahedral OH refined as rotating group:
 O00D(H00D), O00E(H00E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe01 Fe 0.80823(5) 0.41453(4) 0.21840(3) 0.02446(18) Uani 1 1 d D . . . .
P002 P 0.88880(9) 0.26443(8) 0.15813(6) 0.0255(3) Uani 1 1 d . . . . .
P003 P 0.82116(9) 0.53819(8) 0.11220(5) 0.0250(3) Uani 1 1 d . . . . .
P004 P 0.81900(9) 0.29939(8) 0.32804(6) 0.0267(3) Uani 1 1 d . . . . .
P005 P 0.87758(10) 0.63368(8) 0.30485(6) 0.0286(3) Uani 1 1 d . . . . .
S006 S 0.24078(17) 0.22902(17) 0.08516(11) 0.0844(7) Uani 1 1 d . . . . .
S007 S 1.2186(2) 0.9792(3) 0.47072(17) 0.1244(11) Uani 1 1 d . U . . .
O008 O 0.8104(2) 0.2920(2) 0.17000(14) 0.0273(7) Uani 1 1 d . . . . .
O009 O 0.8558(2) 0.4876(2) 0.15542(15) 0.0296(7) Uani 1 1 d . . . . .
O00A O 0.8536(2) 0.3805(2) 0.29672(14) 0.0285(7) Uani 1 1 d . . . . .
O00B O 0.8034(2) 0.5375(2) 0.26498(14) 0.0284(7) Uani 1 1 d . . . . .
O00C O 0.6606(3) 0.3434(3) 0.19035(18) 0.0403(9) Uani 1 1 d D . . . .
H00C H 0.6338(13) 0.304(3) 0.1544(14) 0.060 Uiso 1 1 d DR . . . .
O00D O 0.4460(3) 0.2969(3) 0.0206(2) 0.0546(11) Uani 1 1 d . . . . .
H00D H 0.394396 0.246494 0.013464 0.082 Uiso 1 1 calc GR . . . .
O00E O 0.5699(3) 0.2337(3) 0.07624(19) 0.0512(10) Uani 1 1 d . . . . .
H00E H 0.546555 0.254884 0.048434 0.077 Uiso 1 1 calc GR . . . .
C00F C 0.7709(4) 0.1321(3) 0.2375(2) 0.0259(10) Uani 1 1 d . . . . .
C00G C 0.7379(3) 0.1870(3) 0.2727(2) 0.0253(10) Uani 1 1 d . . . . .
C00H C 1.0088(4) 0.8818(3) 0.2112(2) 0.0277(10) Uani 1 1 d . . . . .
C00I C 0.9218(4) 0.2936(3) 0.3750(2) 0.0249(10) Uani 1 1 d . . . . .
C00J C 0.9104(4) 0.8125(3) 0.1845(2) 0.0260(10) Uani 1 1 d . . . . .
C00K C 0.7550(4) 0.4595(3) 0.0361(2) 0.0294(10) Uani 1 1 d . . . . .
C00L C 0.9277(4) 0.7237(3) 0.2628(2) 0.0293(11) Uani 1 1 d . . . . .
C00M C 0.5966(4) 0.6148(4) 0.1857(2) 0.0312(11) Uani 1 1 d . . . . .
C00N C 0.7369(4) 0.5772(3) 0.1379(2) 0.0262(10) Uani 1 1 d . . . . .
C00O C 0.8744(3) 0.1541(3) 0.2469(2) 0.0248(10) Uani 1 1 d . . . . .
C00P C 1.0639(4) 0.8702(3) 0.2646(2) 0.0340(11) Uani 1 1 d . . . . .
H00P H 1.129392 0.916166 0.283240 0.041 Uiso 1 1 calc R . . . .
C00Q C 0.9137(4) 0.1062(3) 0.2864(2) 0.0260(10) Uani 1 1 d . . . . .
C00R C 1.0246(4) 0.7944(3) 0.2897(2) 0.0330(11) Uani 1 1 d . . . . .
H00R H 1.062840 0.788927 0.325789 0.040 Uiso 1 1 calc R . . . .
C00S C 0.7013(4) 0.0473(3) 0.1917(2) 0.0275(10) Uani 1 1 d . . . . .
C00T C 0.9136(4) 0.6847(3) 0.0574(2) 0.0351(12) Uani 1 1 d . . . . .
H00T H 0.850839 0.670943 0.032850 0.042 Uiso 1 1 calc R . . . .
C00U C 0.7668(4) 0.6623(3) 0.1826(2) 0.0258(10) Uani 1 1 d . . . . .
C00V C 0.6966(4) 0.6850(3) 0.2051(2) 0.0290(10) Uani 1 1 d . . . . .
C00W C 0.8726(3) 0.7327(3) 0.2109(2) 0.0261(10) Uani 1 1 d . . . . .
C00X C 0.7301(4) -0.0114(3) 0.1547(2) 0.0293(10) Uani 1 1 d . . . . .
H00X H 0.797418 0.004786 0.160783 0.035 Uiso 1 1 calc R . . . .
C00Y C 0.9927(4) 0.9703(3) 0.1342(2) 0.0326(11) Uani 1 1 d . . . . .
H00Y H 1.019468 1.023849 0.117088 0.039 Uiso 1 1 calc R . . . .
C00Z C 0.8543(4) 0.0413(3) 0.3156(2) 0.0318(11) Uani 1 1 d . . . . .
H00Z H 0.787651 0.028256 0.308738 0.038 Uiso 1 1 calc R . . . .
C010 C 0.9800(4) 0.6268(3) 0.3531(2) 0.0357(12) Uani 1 1 d . . . . .
C011 C 0.9237(3) 0.6340(3) 0.1013(2) 0.0264(10) Uani 1 1 d . . . . .
C012 C 0.9939(4) 0.2294(4) 0.4476(2) 0.0362(12) Uani 1 1 d . . . . .
H012 H 0.987115 0.183569 0.471843 0.043 Uiso 1 1 calc R . . . .
C013 C 0.5320(4) -0.0639(4) 0.1375(2) 0.0380(12) Uani 1 1 d . . . . .
H013 H 0.464314 -0.082246 0.131378 0.046 Uiso 1 1 calc R . . . .
C014 C 0.5629(4) -0.1184(4) 0.1034(3) 0.0397(13) Uani 1 1 d . . . . .
H014 H 0.516355 -0.175960 0.074190 0.048 Uiso 1 1 calc R . . . .
C015 C 1.0716(4) 0.1883(3) 0.2671(2) 0.0342(11) Uani 1 1 d . . . . .
H015 H 1.138764 0.202691 0.274994 0.041 Uiso 1 1 calc R . . . .
C016 C 0.7498(4) 0.3212(4) 0.3790(2) 0.0323(11) Uani 1 1 d . . . . .
C017 C 0.8557(4) 0.8260(3) 0.1330(2) 0.0324(11) Uani 1 1 d . . . . .
H017 H 0.789461 0.781350 0.115000 0.039 Uiso 1 1 calc R . . . .
C018 C 0.7054(4) 0.4844(4) -0.0106(2) 0.0355(12) Uani 1 1 d . . . . .
H018 H 0.702487 0.544065 -0.002643 0.043 Uiso 1 1 calc R . . . .
C019 C 0.7206(4) 0.7728(4) 0.2463(2) 0.0336(11) Uani 1 1 d . . . . .
H019 H 0.786063 0.820507 0.258641 0.040 Uiso 1 1 calc R . . . .
C01A C 0.8234(4) 0.6819(3) 0.3550(2) 0.0342(12) Uani 1 1 d . . . . .
C01B C 0.6625(4) -0.0917(3) 0.1102(2) 0.0365(12) Uani 1 1 d . . . . .
H01B H 0.682940 -0.128856 0.084206 0.044 Uiso 1 1 calc R . . . .
C01C C 0.9115(4) 0.2295(4) 0.4121(2) 0.0349(12) Uani 1 1 d . . . . .
H01C H 0.848582 0.186193 0.413141 0.042 Uiso 1 1 calc R . . . .
C01D C 1.0492(4) 0.9599(3) 0.1844(3) 0.0379(12) Uani 1 1 d . . . . .
H01D H 1.115455 1.004997 0.201334 0.045 Uiso 1 1 calc R . . . .
C01E C 0.8770(5) 0.7712(4) 0.3973(2) 0.0385(13) Uani 1 1 d . . . . .
H01E H 0.944205 0.806667 0.400692 0.046 Uiso 1 1 calc R . . . .
C01F C 0.9352(4) 0.2150(3) 0.2173(2) 0.0267(10) Uani 1 1 d . . . . .
C01G C 0.8313(5) 0.8080(4) 0.4345(2) 0.0475(16) Uani 1 1 d . . . . .
H01G H 0.867474 0.868854 0.462955 0.057 Uiso 1 1 calc R . . . .
C01H C 1.0122(4) 0.1235(3) 0.2967(2) 0.0273(10) Uani 1 1 d . . . . .
C01I C 0.9932(4) 0.3649(3) 0.1520(2) 0.0313(11) Uani 1 1 d . . . . .
C01J C 0.9960(4) 0.7560(3) 0.0496(2) 0.0318(11) Uani 1 1 d . . . . .
H01J H 0.989666 0.792509 0.020343 0.038 Uiso 1 1 calc R . . . .
C01K C 1.0130(4) 0.3569(3) 0.3744(2) 0.0344(12) Uani 1 1 d . . . . .
H01K H 1.019725 0.400685 0.348610 0.041 Uiso 1 1 calc R . . . .
C01L C 0.9909(4) 0.0177(4) 0.3651(2) 0.0358(12) Uani 1 1 d . . . . .
H01L H 1.016838 -0.011927 0.392548 0.043 Uiso 1 1 calc R . . . .
C01M C 1.0856(4) 0.2941(4) 0.4487(2) 0.0407(13) Uani 1 1 d . . . . .
H01M H 1.141625 0.295287 0.475078 0.049 Uiso 1 1 calc R . . . .
C01N C 1.0082(4) 0.3772(4) 0.0941(3) 0.0415(13) Uani 1 1 d . . . . .
H01N H 0.965634 0.331131 0.056777 0.050 Uiso 1 1 calc R . . . .
C01O C 0.5702(4) 0.5289(4) 0.1418(2) 0.0325(11) Uani 1 1 d . . . . .
H01O H 0.504201 0.482255 0.128451 0.039 Uiso 1 1 calc R . . . .
C01P C 1.0338(4) 0.2304(3) 0.2271(2) 0.0325(11) Uani 1 1 d . . . . .
H01P H 1.073991 0.270406 0.205657 0.039 Uiso 1 1 calc R . . . .
C01Q C 0.8968(4) 0.1288(3) 0.0669(2) 0.0334(12) Uani 1 1 d . . . . .
H01Q H 0.962341 0.148541 0.089465 0.040 Uiso 1 1 calc R . . . .
C01R C 0.8913(4) -0.0028(4) 0.3533(2) 0.0385(13) Uani 1 1 d . . . . .
H01R H 0.850203 -0.047620 0.371827 0.046 Uiso 1 1 calc R . . . .
C01S C 0.7597(4) 0.3715(3) 0.0234(2) 0.0378(12) Uani 1 1 d . . . . .
H01S H 0.793213 0.353013 0.054989 0.045 Uiso 1 1 calc R . . . .
C01T C 0.6373(4) 0.5119(3) 0.1183(2) 0.0299(10) Uani 1 1 d . . . . .
H01T H 0.616920 0.454343 0.087683 0.036 Uiso 1 1 calc R . . . .
C01U C 0.6014(4) 0.0215(3) 0.1829(2) 0.0309(11) Uani 1 1 d . . . . .
C01V C 0.8425(4) 0.1746(3) 0.0876(2) 0.0294(11) Uani 1 1 d . . . . .
C01W C 1.0153(4) 0.6523(4) 0.1363(3) 0.0372(12) Uani 1 1 d . . . . .
H01W H 1.022571 0.617020 0.166187 0.045 Uiso 1 1 calc R . . . .
C01X C 0.7484(4) 0.1475(3) 0.0532(3) 0.0383(12) Uani 1 1 d . . . . .
H01X H 0.711654 0.178556 0.066789 0.046 Uiso 1 1 calc R . . . .
C01Y C 1.0952(4) 0.3572(4) 0.4111(2) 0.0397(13) Uani 1 1 d . . . . .
H01Y H 1.158105 0.400985 0.410326 0.048 Uiso 1 1 calc R . . . .
C01Z C 0.8551(5) 0.0562(4) 0.0143(3) 0.0420(14) Uani 1 1 d . . . . .
H01Z H 0.891405 0.024483 0.000854 0.050 Uiso 1 1 calc R . . . .
C020 C 0.9819(5) 0.6211(4) 0.4143(2) 0.0476(16) Uani 1 1 d . . . . .
H020 H 0.932754 0.627438 0.431533 0.057 Uiso 1 1 calc R . . . .
C021 C 0.5562(4) 0.7217(4) 0.2504(3) 0.0440(14) Uani 1 1 d . . . . .
H021 H 0.509317 0.735817 0.265995 0.053 Uiso 1 1 calc R . . . .
C022 C 0.5267(4) 0.6341(4) 0.2109(2) 0.0430(13) Uani 1 1 d . . . . .
H022 H 0.460921 0.587318 0.200542 0.052 Uiso 1 1 calc R . . . .
C023 C 0.6533(5) 0.7907(4) 0.2685(3) 0.0446(14) Uani 1 1 d . . . . .
H023 H 0.671745 0.850298 0.296434 0.053 Uiso 1 1 calc R . . . .
C024 C 0.8962(4) 0.9028(4) 0.1078(3) 0.0390(13) Uani 1 1 d . . . . .
H024 H 0.858099 0.909920 0.072346 0.047 Uiso 1 1 calc R . . . .
C025 C 0.6606(4) 0.4227(4) -0.0682(2) 0.0410(13) Uani 1 1 d . . . . .
H025 H 0.626394 0.440384 -0.099946 0.049 Uiso 1 1 calc R . . . .
C026 C 1.0503(4) 0.6161(4) 0.3285(3) 0.0475(15) Uani 1 1 d . . . . .
H026 H 1.048699 0.618187 0.286224 0.057 Uiso 1 1 calc R . . . .
C027 C 0.7260(5) 0.6302(4) 0.3514(3) 0.0421(13) Uani 1 1 d . . . . .
H027 H 0.689650 0.569020 0.323237 0.051 Uiso 1 1 calc R . . . .
C028 C 0.6632(4) 0.3361(4) -0.0819(2) 0.0416(13) Uani 1 1 d . . . . .
H028 H 0.630619 0.293747 -0.122139 0.050 Uiso 1 1 calc R . . . .
C029 C 1.0495(4) 0.0792(4) 0.3377(2) 0.0373(12) Uani 1 1 d . . . . .
H029 H 1.116430 0.092583 0.346087 0.045 Uiso 1 1 calc R . . . .
C02A C 0.4352(4) 0.3491(4) -0.0240(3) 0.0451(14) Uani 1 1 d . . . . .
H02A H 0.365842 0.329163 -0.042390 0.068 Uiso 1 1 calc GR . . . .
H02J H 0.465418 0.336981 -0.056844 0.068 Uiso 1 1 calc GR . . . .
H02O H 0.466981 0.417521 -0.003576 0.068 Uiso 1 1 calc GR . . . .
C02B C 0.5701(4) 0.0791(4) 0.2177(2) 0.0379(12) Uani 1 1 d . . . . .
H02B H 0.502526 0.061907 0.211305 0.046 Uiso 1 1 calc R . . . .
C02C C 1.0859(4) 0.7736(4) 0.0837(3) 0.0496(15) Uani 1 1 d . . . . .
H02C H 1.142385 0.821345 0.077545 0.059 Uiso 1 1 calc R . . . .
C02D C 0.7352(5) 0.7573(4) 0.4303(3) 0.0503(16) Uani 1 1 d . . . . .
H02D H 0.704699 0.783304 0.455623 0.060 Uiso 1 1 calc R . . . .
C02E C 0.7072(5) 0.0747(4) -0.0013(3) 0.0472(15) Uani 1 1 d . . . . .
H02E H 0.643156 0.056996 -0.025686 0.057 Uiso 1 1 calc R . . . .
C02F C 0.7003(4) 0.2558(4) 0.4105(3) 0.0426(13) Uani 1 1 d . . . . .
H02F H 0.700488 0.194880 0.404073 0.051 Uiso 1 1 calc R . . . .
C02G C 1.0952(4) 0.7228(4) 0.1268(3) 0.0461(14) Uani 1 1 d . . . . .
H02G H 1.158316 0.736505 0.150806 0.055 Uiso 1 1 calc R . . . .
C02H C 0.7612(5) 0.0282(4) -0.0196(3) 0.0522(17) Uani 1 1 d . . . . .
H02H H 0.732777 -0.023213 -0.055849 0.063 Uiso 1 1 calc R . . . .
C02I C 0.7141(5) 0.3122(4) -0.0362(3) 0.0490(15) Uani 1 1 d . . . . .
H02I H 0.718271 0.253394 -0.045546 0.059 Uiso 1 1 calc R . . . .
F02J F 0.3592(4) 0.3805(4) 0.1697(3) 0.145(3) Uani 1 1 d . . . . .
C02K C 1.0543(4) 0.4350(4) 0.2054(3) 0.0415(13) Uani 1 1 d . . . . .
H02K H 1.042890 0.428167 0.244916 0.050 Uiso 1 1 calc R . . . .
C02L C 0.6378(4) 0.1610(4) 0.2614(2) 0.0331(11) Uani 1 1 d . . . . .
H02L H 0.616313 0.200714 0.284295 0.040 Uiso 1 1 calc R . . . .
C02M C 1.0535(6) 0.6064(5) 0.4504(3) 0.072(2) Uani 1 1 d . . . . .
H02M H 1.053653 0.601437 0.492118 0.087 Uiso 1 1 calc R . . . .
C02N C 1.1491(5) 0.5270(4) 0.1456(4) 0.066(2) Uani 1 1 d . . . . .
H02N H 1.203155 0.581915 0.143479 0.079 Uiso 1 1 calc R . . . .
C02O C 0.5077(5) 0.1366(4) 0.0684(3) 0.0543(16) Uani 1 1 d . . . . .
H02Q H 0.481211 0.105176 0.023743 0.081 Uiso 1 1 calc GR . . . .
H02U H 0.454171 0.131167 0.087172 0.081 Uiso 1 1 calc GR . . . .
H02Z H 0.544406 0.105756 0.088848 0.081 Uiso 1 1 calc GR . . . .
C02P C 1.0877(5) 0.4591(4) 0.0924(4) 0.063(2) Uani 1 1 d . . . . .
H02P H 1.099463 0.468020 0.053218 0.075 Uiso 1 1 calc R . . . .
O02Q O 1.1212(4) 0.9149(5) 0.4525(3) 0.100(2) Uani 1 1 d . . . . .
C02R C 0.7491(4) 0.4102(4) 0.3902(2) 0.0401(13) Uani 1 1 d . . . . .
H02R H 0.782670 0.456415 0.369423 0.048 Uiso 1 1 calc R . . . .
C02S C 1.1315(4) 0.5146(4) 0.2012(4) 0.0549(17) Uani 1 1 d . . . . .
H02S H 1.173338 0.561825 0.238256 0.066 Uiso 1 1 calc R . . . .
C02T C 0.6488(5) 0.3664(5) 0.4600(3) 0.0512(16) Uani 1 1 d . . . . .
H02T H 0.612022 0.380503 0.485947 0.061 Uiso 1 1 calc R . . . .
O02U O 0.1441(5) 0.1652(5) 0.0762(3) 0.134(3) Uani 1 1 d . . . . .
C02V C 0.6809(5) 0.6670(5) 0.3889(3) 0.0551(17) Uani 1 1 d . . . . .
H02V H 0.613970 0.631325 0.386372 0.066 Uiso 1 1 calc R . . . .
C02W C 0.6514(5) 0.2772(4) 0.4505(3) 0.0539(16) Uani 1 1 d . . . . .
H02W H 0.619071 0.231595 0.471969 0.065 Uiso 1 1 calc R . . . .
C02X C 0.7006(5) 0.4326(5) 0.4310(3) 0.0544(17) Uani 1 1 d . . . . .
H02X H 0.703105 0.494598 0.439039 0.065 Uiso 1 1 calc R . . . .
C02Y C 1.1262(6) 0.5988(5) 0.4249(4) 0.074(3) Uani 1 1 d . . . . .
H02Y H 1.177860 0.591204 0.449897 0.089 Uiso 1 1 calc R . . . .
F02Z F 0.2558(5) 0.2733(8) 0.2016(3) 0.208(5) Uani 1 1 d . . . . .
C030 C 1.1236(5) 0.6021(4) 0.3644(4) 0.068(2) Uani 1 1 d . . . . .
H030 H 1.172125 0.594904 0.346817 0.081 Uiso 1 1 calc R . . . .
C031 C 0.5862(5) 0.3527(5) 0.2167(4) 0.0661(19) Uani 1 1 d D . . . .
H03A H 0.526596 0.332096 0.183271 0.099 Uiso 1 1 calc GR . . . .
H03B H 0.608415 0.419576 0.238141 0.099 Uiso 1 1 calc GR . . . .
H03C H 0.573042 0.312687 0.246617 0.099 Uiso 1 1 calc GR . . . .
F032 F 1.3769(6) 0.9746(7) 0.4591(4) 0.186(4) Uani 1 1 d . . . . .
F033 F 0.2061(7) 0.3481(6) 0.1487(6) 0.230(5) Uani 1 1 d . . . . .
C035 C 0.2671(5) 0.3131(5) 0.1445(6) 0.109(4) Uani 1 1 d . . . . .
O036 O 0.3174(7) 0.1960(5) 0.1039(7) 0.226(6) Uani 1 1 d . . . . .
O037 O 1.2472(7) 1.0624(6) 0.4288(6) 0.187(4) Uani 1 1 d . . . . .
F038 F 1.2569(12) 0.8459(7) 0.4738(7) 0.284(7) Uani 1 1 d . . . . .
O03A O 1.2661(9) 1.0190(15) 0.5350(5) 0.313(11) Uani 1 1 d . . . . .
F03B F 1.2568(8) 0.8816(10) 0.3890(4) 0.247(6) Uani 1 1 d . . . . .
O5 O 0.2636(5) 0.2933(8) 0.0461(3) 0.191(5) Uani 1 1 d . . . . .
C5 C 1.2657(15) 0.9147(10) 0.4480(7) 0.192(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 O008 2.087(3) . ?
Fe01 O009 2.012(3) . ?
Fe01 O00A 1.999(3) . ?
Fe01 O00B 2.098(3) . ?
Fe01 O00C 2.031(4) . ?
P002 O008 1.501(3) . ?
P002 C01F 1.813(5) . ?
P002 C01I 1.803(5) . ?
P002 C01V 1.773(5) . ?
P003 O009 1.496(3) . ?
P003 C00K 1.797(5) . ?
P003 C00N 1.801(5) . ?
P003 C011 1.790(5) . ?
P004 O00A 1.505(3) . ?
P004 C00G 1.807(5) . ?
P004 C00I 1.788(5) . ?
P004 C016 1.794(5) . ?
P005 O00B 1.501(3) . ?
P005 C00L 1.812(5) . ?
P005 C010 1.804(5) . ?
P005 C01A 1.779(5) . ?
S006 O02U 1.390(6) . ?
S006 C035 1.596(10) . ?
S006 O036 1.497(10) . ?
S006 O5 1.415(7) . ?
S007 O02Q 1.382(6) . ?
S007 O037 1.688(10) . ?
S007 O03A 1.412(11) . ?
S007 C5 1.551(17) . ?
O00C H00C 0.858(9) . ?
O00C C031 1.439(7) . ?
O00D H00D 0.8400 . ?
O00D C02A 1.412(6) . ?
O00E H00E 0.8400 . ?
O00E C02O 1.408(6) . ?
C00F C00G 1.393(6) . ?
C00F C00O 1.470(7) . ?
C00F C00S 1.430(7) . ?
C00G C02L 1.403(7) . ?
C00H C00J 1.424(7) . ?
C00H C00P 1.419(7) . ?
C00H C01D 1.415(7) . ?
C00I C01C 1.379(6) . ?
C00I C01K 1.372(7) . ?
C00J C00W 1.425(6) . ?
C00J C017 1.399(7) . ?
C00K C018 1.383(7) . ?
C00K C01S 1.406(7) . ?
C00L C00R 1.414(7) . ?
C00L C00W 1.375(6) . ?
C00M C00V 1.437(7) . ?
C00M C01O 1.411(7) . ?
C00M C022 1.426(7) . ?
C00N C00U 1.399(6) . ?
C00N C01T 1.412(7) . ?
C00O C00Q 1.447(6) . ?
C00O C01F 1.394(6) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.361(7) . ?
C00Q C00Z 1.410(6) . ?
C00Q C01H 1.411(7) . ?
C00R H00R 0.9500 . ?
C00S C00X 1.410(6) . ?
C00S C01U 1.404(7) . ?
C00T H00T 0.9500 . ?
C00T C011 1.379(6) . ?
C00T C01J 1.387(7) . ?
C00U C00V 1.426(6) . ?
C00U C00W 1.514(7) . ?
C00V C019 1.411(7) . ?
C00X H00X 0.9500 . ?
C00X C01B 1.373(7) . ?
C00Y H00Y 0.9500 . ?
C00Y C01D 1.370(7) . ?
C00Y C024 1.395(8) . ?
C00Z H00Z 0.9500 . ?
C00Z C01R 1.356(7) . ?
C010 C020 1.388(8) . ?
C010 C026 1.367(8) . ?
C011 C01W 1.386(7) . ?
C012 H012 0.9500 . ?
C012 C01C 1.380(7) . ?
C012 C01M 1.376(8) . ?
C013 H013 0.9500 . ?
C013 C014 1.352(7) . ?
C013 C01U 1.431(7) . ?
C014 H014 0.9500 . ?
C014 C01B 1.403(8) . ?
C015 H015 0.9500 . ?
C015 C01H 1.417(7) . ?
C015 C01P 1.372(7) . ?
C016 C02F 1.390(7) . ?
C016 C02R 1.392(7) . ?
C017 H017 0.9500 . ?
C017 C024 1.378(7) . ?
C018 H018 0.9500 . ?
C018 C025 1.366(7) . ?
C019 H019 0.9500 . ?
C019 C023 1.345(7) . ?
C01A C01E 1.399(7) . ?
C01A C027 1.383(8) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01G 1.393(8) . ?
C01F C01P 1.421(7) . ?
C01G H01G 0.9500 . ?
C01G C02D 1.360(9) . ?
C01H C029 1.408(7) . ?
C01I C01N 1.388(7) . ?
C01I C02K 1.384(8) . ?
C01J H01J 0.9500 . ?
C01J C02C 1.361(8) . ?
C01K H01K 0.9500 . ?
C01K C01Y 1.384(7) . ?
C01L H01L 0.9500 . ?
C01L C01R 1.412(8) . ?
C01L C029 1.349(7) . ?
C01M H01M 0.9500 . ?
C01M C01Y 1.376(7) . ?
C01N H01N 0.9500 . ?
C01N C02P 1.397(8) . ?
C01O H01O 0.9500 . ?
C01O C01T 1.349(7) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C01V 1.407(7) . ?
C01Q C01Z 1.362(7) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C02I 1.387(7) . ?
C01T H01T 0.9500 . ?
C01U C02B 1.399(7) . ?
C01V C01X 1.380(7) . ?
C01W H01W 0.9500 . ?
C01W C02G 1.373(8) . ?
C01X H01X 0.9500 . ?
C01X C02E 1.392(7) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C02H 1.372(9) . ?
C020 H020 0.9500 . ?
C020 C02M 1.369(8) . ?
C021 H021 0.9500 . ?
C021 C022 1.373(8) . ?
C021 C023 1.401(8) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C028 1.372(8) . ?
C026 H026 0.9500 . ?
C026 C030 1.381(8) . ?
C027 H027 0.9500 . ?
C027 C02V 1.390(8) . ?
C028 H028 0.9500 . ?
C028 C02I 1.367(8) . ?
C029 H029 0.9500 . ?
C02A H02A 0.9800 . ?
C02A H02J 0.9800 . ?
C02A H02O 0.9800 . ?
C02B H02B 0.9500 . ?
C02B C02L 1.378(7) . ?
C02C H02C 0.9500 . ?
C02C C02G 1.364(8) . ?
C02D H02D 0.9500 . ?
C02D C02V 1.402(9) . ?
C02E H02E 0.9500 . ?
C02E C02H 1.391(9) . ?
C02F H02F 0.9500 . ?
C02F C02W 1.365(8) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
F02J C035 1.345(9) . ?
C02K H02K 0.9500 . ?
C02K C02S 1.375(8) . ?
C02L H02L 0.9500 . ?
C02M H02M 0.9500 . ?
C02M C02Y 1.396(12) . ?
C02N H02N 0.9500 . ?
C02N C02P 1.368(10) . ?
C02N C02S 1.352(10) . ?
C02O H02Q 0.9800 . ?
C02O H02U 0.9800 . ?
C02O H02Z 0.9800 . ?
C02P H02P 0.9500 . ?
C02R H02R 0.9500 . ?
C02R C02X 1.380(8) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
C02T C02W 1.408(8) . ?
C02T C02X 1.370(9) . ?
C02V H02V 0.9500 . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02Y H02Y 0.9500 . ?
C02Y C030 1.362(11) . ?
F02Z C035 1.515(14) . ?
C030 H030 0.9500 . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
F032 C5 1.55(2) . ?
F033 C035 1.282(9) . ?
F038 C5 1.273(16) . ?
F03B C5 1.311(17) . ?

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
O008 Fe01 O00B 178.50(13) . . ?
O009 Fe01 O008 92.19(12) . . ?
O009 Fe01 O00B 87.07(12) . . ?
O009 Fe01 O00C 109.25(15) . . ?
O00A Fe01 O008 86.78(12) . . ?
O00A Fe01 O009 142.90(14) . . ?
O00A Fe01 O00B 94.60(12) . . ?
O00A Fe01 O00C 107.74(15) . . ?
O00C Fe01 O008 87.23(14) . . ?
O00C Fe01 O00B 91.78(14) . . ?
O008 P002 C01F 115.12(19) . . ?
O008 P002 C01I 111.8(2) . . ?
O008 P002 C01V 109.5(2) . . ?
C01I P002 C01F 105.9(2) . . ?
C01V P002 C01F 105.5(2) . . ?
C01V P002 C01I 108.7(2) . . ?
O009 P003 C00K 110.8(2) . . ?
O009 P003 C00N 112.3(2) . . ?
O009 P003 C011 109.6(2) . . ?
C00K P003 C00N 105.1(2) . . ?
C011 P003 C00K 106.1(2) . . ?
C011 P003 C00N 112.6(2) . . ?
O00A P004 C00G 112.3(2) . . ?
O00A P004 C00I 109.4(2) . . ?
O00A P004 C016 109.5(2) . . ?
C00I P004 C00G 112.1(2) . . ?
C00I P004 C016 107.6(2) . . ?
C016 P004 C00G 105.8(2) . . ?
O00B P005 C00L 115.5(2) . . ?
O00B P005 C010 112.0(2) . . ?
O00B P005 C01A 109.6(2) . . ?
C010 P005 C00L 106.3(2) . . ?
C01A P005 C00L 105.1(2) . . ?
C01A P005 C010 107.9(2) . . ?
O02U S006 C035 106.7(4) . . ?
O02U S006 O036 118.1(5) . . ?
O02U S006 O5 118.9(5) . . ?
O036 S006 C035 101.8(6) . . ?
O5 S006 C035 92.2(6) . . ?
O5 S006 O036 113.5(6) . . ?
O02Q S007 O037 113.6(5) . . ?
O02Q S007 O03A 119.4(8) . . ?
O02Q S007 C5 101.1(8) . . ?
O03A S007 O037 111.8(10) . . ?
O03A S007 C5 105.3(8) . . ?
C5 S007 O037 103.2(9) . . ?
P002 O008 Fe01 134.9(2) . . ?
P003 O009 Fe01 137.5(2) . . ?
P004 O00A Fe01 138.4(2) . . ?
P005 O00B Fe01 135.4(2) . . ?
Fe01 O00C H00C 118.4(14) . . ?
C031 O00C Fe01 132.1(4) . . ?
C031 O00C H00C 109.1(14) . . ?
C02A O00D H00D 109.5 . . ?
C02O O00E H00E 109.5 . . ?
C00G C00F C00O 123.3(4) . . ?
C00G C00F C00S 119.0(4) . . ?
C00S C00F C00O 117.6(4) . . ?
C00F C00G P004 122.9(4) . . ?
C00F C00G C02L 120.1(4) . . ?
C02L C00G P004 116.7(3) . . ?
C00P C00H C00J 118.4(4) . . ?
C01D C00H C00J 119.8(4) . . ?
C01D C00H C00P 121.8(5) . . ?
C01C C00I P004 121.8(4) . . ?
C01K C00I P004 118.0(3) . . ?
C01K C00I C01C 120.1(5) . . ?
C00H C00J C00W 118.7(4) . . ?
C017 C00J C00H 118.1(4) . . ?
C017 C00J C00W 123.1(4) . . ?
C018 C00K P003 122.8(4) . . ?
C018 C00K C01S 119.6(5) . . ?
C01S C00K P003 117.5(4) . . ?
C00R C00L P005 117.6(4) . . ?
C00W C00L P005 122.9(4) . . ?
C00W C00L C00R 119.0(4) . . ?
C01O C00M C00V 118.9(4) . . ?
C01O C00M C022 121.8(5) . . ?
C022 C00M C00V 119.3(5) . . ?
C00U C00N P003 123.0(4) . . ?
C00U C00N C01T 119.1(4) . . ?
C01T C00N P003 117.4(3) . . ?
C00Q C00O C00F 118.0(4) . . ?
C01F C00O C00F 123.5(4) . . ?
C01F C00O C00Q 118.4(4) . . ?
C00H C00P H00P 119.4 . . ?
C00R C00P C00H 121.3(5) . . ?
C00R C00P H00P 119.4 . . ?
C00Z C00Q C00O 120.7(4) . . ?
C01H C00Q C00O 120.7(4) . . ?
C01H C00Q C00Z 118.6(4) . . ?
C00L C00R H00R 119.4 . . ?
C00P C00R C00L 121.1(5) . . ?
C00P C00R H00R 119.4 . . ?
C00X C00S C00F 121.7(4) . . ?
C01U C00S C00F 119.5(4) . . ?
C01U C00S C00X 118.8(4) . . ?
C011 C00T H00T 120.3 . . ?
C011 C00T C01J 119.4(5) . . ?
C01J C00T H00T 120.3 . . ?
C00N C00U C00V 120.2(4) . . ?
C00N C00U C00W 123.1(4) . . ?
C00V C00U C00W 116.7(4) . . ?
C00U C00V C00M 118.7(4) . . ?
C019 C00V C00M 118.1(4) . . ?
C019 C00V C00U 123.3(5) . . ?
C00J C00W C00U 117.3(4) . . ?
C00L C00W C00J 121.4(4) . . ?
C00L C00W C00U 121.1(4) . . ?
C00S C00X H00X 119.5 . . ?
C01B C00X C00S 121.0(5) . . ?
C01B C00X H00X 119.5 . . ?
C01D C00Y H00Y 119.8 . . ?
C01D C00Y C024 120.4(4) . . ?
C024 C00Y H00Y 119.8 . . ?
C00Q C00Z H00Z 119.6 . . ?
C01R C00Z C00Q 120.8(5) . . ?
C01R C00Z H00Z 119.6 . . ?
C020 C010 P005 119.4(4) . . ?
C026 C010 P005 121.2(4) . . ?
C026 C010 C020 118.9(5) . . ?
C00T C011 P003 122.0(4) . . ?
C00T C011 C01W 120.5(5) . . ?
C01W C011 P003 117.4(4) . . ?
C01C C012 H012 119.3 . . ?
C01M C012 H012 119.3 . . ?
C01M C012 C01C 121.5(5) . . ?
C014 C013 H013 120.0 . . ?
C014 C013 C01U 119.9(5) . . ?
C01U C013 H013 120.0 . . ?
C013 C014 H014 119.4 . . ?
C013 C014 C01B 121.3(5) . . ?
C01B C014 H014 119.4 . . ?
C01H C015 H015 119.5 . . ?
C01P C015 H015 119.5 . . ?
C01P C015 C01H 121.1(5) . . ?
C02F C016 P004 123.8(4) . . ?
C02F C016 C02R 117.7(5) . . ?
C02R C016 P004 118.4(4) . . ?
C00J C017 H017 119.4 . . ?
C024 C017 C00J 121.1(5) . . ?
C024 C017 H017 119.4 . . ?
C00K C018 H018 120.2 . . ?
C025 C018 C00K 119.5(5) . . ?
C025 C018 H018 120.2 . . ?
C00V C019 H019 119.1 . . ?
C023 C019 C00V 121.9(5) . . ?
C023 C019 H019 119.1 . . ?
C01E C01A P005 121.3(4) . . ?
C027 C01A P005 119.1(4) . . ?
C027 C01A C01E 119.6(5) . . ?
C00X C01B C014 119.6(5) . . ?
C00X C01B H01B 120.2 . . ?
C014 C01B H01B 120.2 . . ?
C00I C01C H01C 120.5 . . ?
C012 C01C C00I 118.9(5) . . ?
C012 C01C H01C 120.5 . . ?
C00H C01D H01D 120.0 . . ?
C00Y C01D C00H 120.0(5) . . ?
C00Y C01D H01D 120.0 . . ?
C01A C01E H01E 120.1 . . ?
C01G C01E C01A 119.7(6) . . ?
C01G C01E H01E 120.1 . . ?
C00O C01F P002 121.8(4) . . ?
C00O C01F C01P 120.3(4) . . ?
C01P C01F P002 117.4(3) . . ?
C01E C01G H01G 119.7 . . ?
C02D C01G C01E 120.5(6) . . ?
C02D C01G H01G 119.7 . . ?
C00Q C01H C015 118.6(4) . . ?
C029 C01H C00Q 119.4(5) . . ?
C029 C01H C015 121.9(5) . . ?
C01N C01I P002 121.0(4) . . ?
C02K C01I P002 119.2(4) . . ?
C02K C01I C01N 119.5(5) . . ?
C00T C01J H01J 120.0 . . ?
C02C C01J C00T 120.0(5) . . ?
C02C C01J H01J 120.0 . . ?
C00I C01K H01K 119.8 . . ?
C00I C01K C01Y 120.5(5) . . ?
C01Y C01K H01K 119.8 . . ?
C01R C01L H01L 119.7 . . ?
C029 C01L H01L 119.7 . . ?
C029 C01L C01R 120.5(5) . . ?
C012 C01M H01M 120.5 . . ?
C012 C01M C01Y 119.1(5) . . ?
C01Y C01M H01M 120.5 . . ?
C01I C01N H01N 120.9 . . ?
C01I C01N C02P 118.2(6) . . ?
C02P C01N H01N 120.9 . . ?
C00M C01O H01O 119.5 . . ?
C01T C01O C00M 121.0(5) . . ?
C01T C01O H01O 119.5 . . ?
C015 C01P C01F 120.8(4) . . ?
C015 C01P H01P 119.6 . . ?
C01F C01P H01P 119.6 . . ?
C01V C01Q H01Q 120.1 . . ?
C01Z C01Q H01Q 120.1 . . ?
C01Z C01Q C01V 119.7(5) . . ?
C00Z C01R C01L 120.1(5) . . ?
C00Z C01R H01R 119.9 . . ?
C01L C01R H01R 119.9 . . ?
C00K C01S H01S 120.8 . . ?
C02I C01S C00K 118.4(5) . . ?
C02I C01S H01S 120.8 . . ?
C00N C01T H01T 119.1 . . ?
C01O C01T C00N 121.9(5) . . ?
C01O C01T H01T 119.1 . . ?
C00S C01U C013 119.3(5) . . ?
C02B C01U C00S 120.4(5) . . ?
C02B C01U C013 120.3(5) . . ?
C01Q C01V P002 122.5(4) . . ?
C01X C01V P002 117.9(4) . . ?
C01X C01V C01Q 119.6(5) . . ?
C011 C01W H01W 120.8 . . ?
C02G C01W C011 118.4(5) . . ?
C02G C01W H01W 120.8 . . ?
C01V C01X H01X 119.9 . . ?
C01V C01X C02E 120.2(5) . . ?
C02E C01X H01X 119.9 . . ?
C01K C01Y H01Y 120.1 . . ?
C01M C01Y C01K 119.9(5) . . ?
C01M C01Y H01Y 120.1 . . ?
C01Q C01Z H01Z 119.6 . . ?
C01Q C01Z C02H 120.8(5) . . ?
C02H C01Z H01Z 119.6 . . ?
C010 C020 H020 119.4 . . ?
C02M C020 C010 121.1(7) . . ?
C02M C020 H020 119.4 . . ?
C022 C021 H021 119.0 . . ?
C022 C021 C023 121.9(5) . . ?
C023 C021 H021 119.0 . . ?
C00M C022 H022 120.6 . . ?
C021 C022 C00M 118.7(5) . . ?
C021 C022 H022 120.6 . . ?
C019 C023 C021 120.0(5) . . ?
C019 C023 H023 120.0 . . ?
C021 C023 H023 120.0 . . ?
C00Y C024 H024 119.8 . . ?
C017 C024 C00Y 120.5(5) . . ?
C017 C024 H024 119.8 . . ?
C018 C025 H025 118.9 . . ?
C018 C025 C028 122.3(5) . . ?
C028 C025 H025 118.9 . . ?
C010 C026 H026 119.6 . . ?
C010 C026 C030 120.7(6) . . ?
C030 C026 H026 119.6 . . ?
C01A C027 H027 119.8 . . ?
C01A C027 C02V 120.5(6) . . ?
C02V C027 H027 119.8 . . ?
C025 C028 H028 120.9 . . ?
C02I C028 C025 118.3(5) . . ?
C02I C028 H028 120.9 . . ?
C01H C029 H029 119.8 . . ?
C01L C029 C01H 120.5(5) . . ?
C01L C029 H029 119.8 . . ?
O00D C02A H02A 109.5 . . ?
O00D C02A H02J 109.5 . . ?
O00D C02A H02O 109.5 . . ?
H02A C02A H02J 109.5 . . ?
H02A C02A H02O 109.5 . . ?
H02J C02A H02O 109.5 . . ?
C01U C02B H02B 120.2 . . ?
C02L C02B C01U 119.6(5) . . ?
C02L C02B H02B 120.2 . . ?
C01J C02C H02C 120.0 . . ?
C01J C02C C02G 120.1(5) . . ?
C02G C02C H02C 120.0 . . ?
C01G C02D H02D 119.8 . . ?
C01G C02D C02V 120.5(6) . . ?
C02V C02D H02D 119.8 . . ?
C01X C02E H02E 120.4 . . ?
C02H C02E C01X 119.1(6) . . ?
C02H C02E H02E 120.4 . . ?
C016 C02F H02F 119.2 . . ?
C02W C02F C016 121.5(5) . . ?
C02W C02F H02F 119.2 . . ?
C01W C02G H02G 119.2 . . ?
C02C C02G C01W 121.5(6) . . ?
C02C C02G H02G 119.2 . . ?
C01Z C02H C02E 120.5(5) . . ?
C01Z C02H H02H 119.8 . . ?
C02E C02H H02H 119.8 . . ?
C01S C02I H02I 119.0 . . ?
C028 C02I C01S 121.9(5) . . ?
C028 C02I H02I 119.0 . . ?
C01I C02K H02K 120.0 . . ?
C02S C02K C01I 120.1(6) . . ?
C02S C02K H02K 120.0 . . ?
C00G C02L H02L 119.3 . . ?
C02B C02L C00G 121.3(4) . . ?
C02B C02L H02L 119.3 . . ?
C020 C02M H02M 120.6 . . ?
C020 C02M C02Y 118.8(7) . . ?
C02Y C02M H02M 120.6 . . ?
C02P C02N H02N 120.6 . . ?
C02S C02N H02N 120.6 . . ?
C02S C02N C02P 118.9(6) . . ?
O00E C02O H02Q 109.5 . . ?
O00E C02O H02U 109.5 . . ?
O00E C02O H02Z 109.5 . . ?
H02Q C02O H02U 109.5 . . ?
H02Q C02O H02Z 109.5 . . ?
H02U C02O H02Z 109.5 . . ?
C01N C02P H02P 119.1 . . ?
C02N C02P C01N 121.8(6) . . ?
C02N C02P H02P 119.1 . . ?
C016 C02R H02R 119.5 . . ?
C02X C02R C016 121.1(5) . . ?
C02X C02R H02R 119.5 . . ?
C02K C02S H02S 119.3 . . ?
C02N C02S C02K 121.5(7) . . ?
C02N C02S H02S 119.3 . . ?
C02W C02T H02T 120.8 . . ?
C02X C02T H02T 120.8 . . ?
C02X C02T C02W 118.5(5) . . ?
C027 C02V C02D 119.2(6) . . ?
C027 C02V H02V 120.4 . . ?
C02D C02V H02V 120.4 . . ?
C02F C02W C02T 120.3(6) . . ?
C02F C02W H02W 119.9 . . ?
C02T C02W H02W 119.9 . . ?
C02R C02X H02X 119.6 . . ?
C02T C02X C02R 120.9(6) . . ?
C02T C02X H02X 119.6 . . ?
C02M C02Y H02Y 119.8 . . ?
C030 C02Y C02M 120.4(6) . . ?
C030 C02Y H02Y 119.8 . . ?
C026 C030 H030 120.0 . . ?
C02Y C030 C026 120.0(7) . . ?
C02Y C030 H030 120.0 . . ?
O00C C031 H03A 109.5 . . ?
O00C C031 H03B 109.5 . . ?
O00C C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
F02J C035 S006 121.0(6) . . ?
F02J C035 F02Z 96.3(9) . . ?
F02Z C035 S006 110.0(6) . . ?
F033 C035 S006 118.5(10) . . ?
F033 C035 F02J 111.0(7) . . ?
F033 C035 F02Z 93.6(9) . . ?
F032 C5 S007 110.5(9) . . ?
F038 C5 S007 116.4(18) . . ?
F038 C5 F032 105.6(13) . . ?
F038 C5 F03B 105.8(12) . . ?
F03B C5 S007 123.8(10) . . ?
F03B C5 F032 90.5(16) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.826 0.500 1078.9 281.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.845
_oxdiff_exptl_absorpt_empirical_full_min 0.510
####################################################################### 
# 
# 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_20181216-
_database_code_depnum_ccdc_archive 'CCDC 1886905'
loop_
_audit_author_name
_audit_author_address
'Takahiro Horibe'
;Nagoya University
Japan
;
_audit_update_record             
;
2018-12-22 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-12-17
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C89 H67 Fe O5 P4, 2(C F3 O3 S)'
_chemical_formula_sum            'C91 H67 F6 Fe O11 P4 S2'
_chemical_formula_weight         1694.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7161(6)
_cell_length_b                   14.8437(7)
_cell_length_c                   20.7334(7)
_cell_angle_alpha                94.995(3)
_cell_angle_beta                 98.196(3)
_cell_angle_gamma                116.057(4)
_cell_volume                     3969.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11130
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.2270
_cell_measurement_theta_min      2.0410
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            gray
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1746
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.1477
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55878
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.724
_diffrn_reflns_theta_min         1.573
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00  75.00   0.50   15.00    --  -15.00  45.00   0.00  360
  2  ω   -105.00  75.00   0.50   15.00    --  -15.00  45.00  90.00  360
  3  ω   -105.00  75.00   0.50   15.00    --  -15.00  45.00 180.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0191196000
_diffrn_orient_matrix_UB_12      0.0526898000
_diffrn_orient_matrix_UB_13      0.0115573000
_diffrn_orient_matrix_UB_21      0.0173846000
_diffrn_orient_matrix_UB_22      0.0112102000
_diffrn_orient_matrix_UB_23      -0.0298956000
_diffrn_orient_matrix_UB_31      -0.0483038000
_diffrn_orient_matrix_UB_32      -0.0031424000
_diffrn_orient_matrix_UB_33      -0.0142183000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10936
_reflns_number_total             21488
_reflns_odcompleteness_completeness 87.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.66
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.776
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         21488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1633
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1245P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2349
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00N(H00N), C00Q(H00Q), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C015(H015), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01L(H01L), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01U(H01U), C01V(H01V),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C021(H021), C022(H022), C023(H023),
 C024(H024), C025(H025), C027(H027), C028(H028), C029(H029), C02A(H02A),
 C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M),
 C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S),
 C02T(H02T), C02V(H02X), C02X(H02Y), C02Y(H02Z), C02Z(H02), C030(H030),
 C031(H031), C033(H033), C036(H036), C037(H037)
2.b Idealised Me refined as rotating group:
 C02U(H02U,H02V,H02W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe01 Fe 0.56605(4) 0.21471(4) 0.28508(3) 0.02200(15) Uani 1 1 d . . . . .
P002 P 0.64329(8) 0.44140(8) 0.36113(5) 0.0199(2) Uani 1 1 d . . . . .
P003 P 0.71272(8) 0.34636(8) 0.18932(5) 0.0206(2) Uani 1 1 d . . . . .
P004 P 0.31370(8) 0.10924(8) 0.30115(5) 0.0218(2) Uani 1 1 d . . . . .
P005 P 0.47045(8) -0.01063(8) 0.19494(5) 0.0223(2) Uani 1 1 d . . . . .
S006 S 1.04363(10) 0.21589(10) 0.46616(6) 0.0408(3) Uani 1 1 d . . . . .
S007 S 0.25185(12) 0.47995(13) 0.05852(8) 0.0618(5) Uani 1 1 d . . . . .
O008 O 0.6872(2) 0.2895(2) 0.24658(12) 0.0210(6) Uani 1 1 d . . . . .
O009 O 0.5695(2) 0.3499(2) 0.30865(12) 0.0221(6) Uani 1 1 d . . . . .
O00A O 0.5158(2) 0.1040(2) 0.20799(13) 0.0263(6) Uani 1 1 d . . . . .
F00B F 0.9521(2) 0.2222(2) 0.34951(15) 0.0559(8) Uani 1 1 d . . . . .
O00C O 0.4248(2) 0.1451(2) 0.29826(14) 0.0286(7) Uani 1 1 d . . . . .
F00D F 1.0073(2) 0.1103(2) 0.34851(16) 0.0600(9) Uani 1 1 d . . . . .
O00E O 0.6270(2) 0.1846(2) 0.35550(14) 0.0319(7) Uani 1 1 d . . . . .
F00F F 0.4374(2) 0.5035(3) 0.10330(15) 0.0597(9) Uani 1 1 d . . . . .
F00G F 0.8706(2) 0.0834(3) 0.38604(19) 0.0701(10) Uani 1 1 d . . . . .
O00H O 1.1409(3) 0.2848(3) 0.45232(16) 0.0486(9) Uani 1 1 d . . . . .
O00I O 1.0450(3) 0.1319(3) 0.4952(2) 0.0594(11) Uani 1 1 d . . . . .
O00J O 0.9882(3) 0.2632(3) 0.49364(19) 0.0616(11) Uani 1 1 d . . . . .
C00K C 0.9693(3) 0.4634(3) 0.38912(19) 0.0203(8) Uani 1 1 d . . . . .
C00L C 0.9032(3) 0.4231(3) 0.43341(19) 0.0218(9) Uani 1 1 d . . . . .
H00L H 0.924708 0.396820 0.469461 0.026 Uiso 1 1 calc R . . . .
C00M C 0.9353(3) 0.5006(3) 0.33391(19) 0.0210(8) Uani 1 1 d . . . . .
C00N C 1.0684(3) 0.4692(3) 0.3976(2) 0.0250(9) Uani 1 1 d . . . . .
H00N H 1.091421 0.443726 0.433534 0.030 Uiso 1 1 calc R . . . .
C00O C 0.2428(3) -0.0900(3) 0.23441(19) 0.0227(9) Uani 1 1 d . . . . .
C00P C 0.8353(3) 0.4966(3) 0.32569(18) 0.0186(8) Uani 1 1 d . . . . .
C00Q C 0.8098(3) 0.4213(3) 0.42528(19) 0.0234(9) Uani 1 1 d . . . . .
H00Q H 0.767047 0.394457 0.456146 0.028 Uiso 1 1 calc R . . . .
C00R C 0.6019(3) 0.4245(3) 0.43848(19) 0.0206(8) Uani 1 1 d . . . . .
C00S C 0.7738(3) 0.4585(3) 0.37176(18) 0.0205(8) Uani 1 1 d . . . . .
C00T C 0.8059(3) 0.5397(3) 0.26849(19) 0.0209(8) Uani 1 1 d . . . . .
C00U C 0.3279(3) -0.0994(3) 0.27781(18) 0.0213(8) Uani 1 1 d . . . . .
C00V C 0.4754(3) -0.1328(3) 0.3606(2) 0.0292(10) Uani 1 1 d . . . . .
H00V H 0.525472 -0.144413 0.387858 0.035 Uiso 1 1 calc R . . . .
C00W C 1.0017(3) 0.5394(3) 0.2895(2) 0.0234(9) Uani 1 1 d . . . . .
H00W H 0.979165 0.561963 0.251730 0.028 Uiso 1 1 calc R . . . .
C00X C 0.1682(3) -0.1782(3) 0.18937(19) 0.0236(9) Uani 1 1 d . . . . .
C00Y C 0.1741(3) -0.2709(3) 0.1830(2) 0.0258(9) Uani 1 1 d . . . . .
H00Y H 0.230066 -0.274770 0.209600 0.031 Uiso 1 1 calc R . . . .
O00Z O 0.2149(3) 0.5289(4) 0.01336(19) 0.0705(13) Uani 1 1 d . . . . .
F010 F 0.4288(3) 0.6372(3) 0.0818(2) 0.1038(15) Uani 1 1 d . . . . .
C011 C 0.8474(3) 0.6484(3) 0.2754(2) 0.0225(9) Uani 1 1 d . . . . .
C012 C 0.2293(3) -0.0021(3) 0.23953(19) 0.0239(9) Uani 1 1 d . . . . .
F013 F 0.4074(3) 0.5236(4) 0.00344(18) 0.1066(16) Uani 1 1 d . . . . .
C014 C 0.3690(3) -0.0611(3) 0.12284(19) 0.0234(9) Uani 1 1 d . . . . .
C015 C 0.6578(3) 0.4920(3) 0.4969(2) 0.0245(9) Uani 1 1 d . . . . .
H015 H 0.723874 0.546751 0.497948 0.029 Uiso 1 1 calc R . . . .
C016 C 0.5701(3) -0.0423(3) 0.17594(19) 0.0244(9) Uani 1 1 d . . . . .
C017 C 0.4258(3) -0.0702(3) 0.26418(18) 0.0226(9) Uani 1 1 d . . . . .
C018 C 0.3768(3) -0.1638(3) 0.37586(19) 0.0257(9) Uani 1 1 d . . . . .
C019 C 0.9093(3) 0.7128(3) 0.3356(2) 0.0255(9) Uani 1 1 d . . . . .
H019 H 0.923382 0.683825 0.372452 0.031 Uiso 1 1 calc R . . . .
C01A C 1.1315(3) 0.5107(3) 0.3552(2) 0.0297(10) Uani 1 1 d . . . . .
H01A H 1.199265 0.516758 0.362966 0.036 Uiso 1 1 calc R . . . .
C01B C 0.8678(3) 0.2897(3) 0.2019(2) 0.0269(9) Uani 1 1 d . . . . .
H01B H 0.840147 0.259467 0.237764 0.032 Uiso 1 1 calc R . . . .
C01C C 0.2036(3) -0.1783(3) 0.3505(2) 0.0247(9) Uani 1 1 d . . . . .
H01C H 0.151753 -0.169880 0.322599 0.030 Uiso 1 1 calc R . . . .
C01D C 0.3024(3) -0.1472(3) 0.33457(19) 0.0228(9) Uani 1 1 d . . . . .
C01E C 0.7489(3) 0.4800(3) 0.20728(19) 0.0212(8) Uani 1 1 d . . . . .
C01F C 0.9484(3) 0.3765(3) 0.0976(2) 0.0308(10) Uani 1 1 d . . . . .
H01F H 0.976568 0.406024 0.061727 0.037 Uiso 1 1 calc R . . . .
C01G C 0.4999(3) -0.0864(3) 0.30709(19) 0.0263(9) Uani 1 1 d . . . . .
H01G H 0.567333 -0.064559 0.298361 0.032 Uiso 1 1 calc R . . . .
C01H C 0.5067(3) 0.3446(3) 0.4381(2) 0.0251(9) Uani 1 1 d . . . . .
H01H H 0.468207 0.297835 0.398422 0.030 Uiso 1 1 calc R . . . .
C01I C 0.8610(3) 0.3808(3) 0.11173(19) 0.0262(9) Uani 1 1 d . . . . .
H01I H 0.829319 0.412909 0.085800 0.031 Uiso 1 1 calc R . . . .
C01J C 0.8271(3) 0.6925(3) 0.2211(2) 0.0253(9) Uani 1 1 d . . . . .
C01K C 0.2957(3) 0.0770(3) 0.3808(2) 0.0238(9) Uani 1 1 d . . . . .
C01L C 0.7688(3) 0.6303(3) 0.1608(2) 0.0308(10) Uani 1 1 d . . . . .
H01L H 0.755664 0.660115 0.124193 0.037 Uiso 1 1 calc R . . . .
C01M C 0.0839(3) -0.1748(3) 0.1483(2) 0.0280(10) Uani 1 1 d . . . . .
C01N C 0.2570(4) -0.2369(3) 0.4463(2) 0.0327(10) Uani 1 1 d . . . . .
H01N H 0.240994 -0.267315 0.484385 0.039 Uiso 1 1 calc R . . . .
C01O C 0.3513(4) -0.2103(3) 0.4319(2) 0.0320(10) Uani 1 1 d . . . . .
H01O H 0.400514 -0.222716 0.459439 0.038 Uiso 1 1 calc R . . . .
C01P C 0.5614(3) -0.1397(3) 0.1724(2) 0.0295(10) Uani 1 1 d . . . . .
H01P H 0.502724 -0.193205 0.182661 0.035 Uiso 1 1 calc R . . . .
C01Q C 0.4668(3) 0.3321(3) 0.4951(2) 0.0296(10) Uani 1 1 d . . . . .
H01Q H 0.401067 0.277050 0.494491 0.036 Uiso 1 1 calc R . . . .
C01R C 0.2034(3) 0.0508(3) 0.4020(2) 0.0290(10) Uani 1 1 d . . . . .
H01R H 0.146606 0.051004 0.373887 0.035 Uiso 1 1 calc R . . . .
C01S C 0.1829(3) -0.2207(3) 0.4065(2) 0.0306(10) Uani 1 1 d . . . . .
H01S H 0.117531 -0.239040 0.418032 0.037 Uiso 1 1 calc R . . . .
C01T C 0.6382(3) 0.5539(3) 0.3394(2) 0.0259(9) Uani 1 1 d . . . . .
C01U C 0.6563(3) 0.0362(4) 0.1608(2) 0.0308(10) Uani 1 1 d . . . . .
H01U H 0.662523 0.102919 0.163542 0.037 Uiso 1 1 calc R . . . .
C01V C 1.0978(3) 0.5449(3) 0.3000(2) 0.0281(10) Uani 1 1 d . . . . .
H01V H 1.142035 0.571969 0.269985 0.034 Uiso 1 1 calc R . . . .
C01W C 0.6035(3) 0.2954(3) 0.12242(19) 0.0238(9) Uani 1 1 d . . . . .
C01X C 0.3775(3) 0.0729(3) 0.4211(2) 0.0291(10) Uani 1 1 d . . . . .
H01X H 0.441068 0.091194 0.407030 0.035 Uiso 1 1 calc R . . . .
C01Y C 0.0749(3) -0.0836(3) 0.1540(2) 0.0279(10) Uani 1 1 d . . . . .
H01Y H 0.019265 -0.080731 0.126315 0.033 Uiso 1 1 calc R . . . .
C01Z C 0.9944(3) 0.3306(3) 0.1345(2) 0.0338(11) Uani 1 1 d . . . . .
H01Z H 1.054473 0.328717 0.124076 0.041 Uiso 1 1 calc R . . . .
C020 C 0.8201(3) 0.3373(3) 0.16452(19) 0.0229(9) Uani 1 1 d . . . . .
C021 C 0.1438(3) -0.0002(3) 0.1983(2) 0.0276(10) Uani 1 1 d . . . . .
H021 H 0.135337 0.059761 0.201905 0.033 Uiso 1 1 calc R . . . .
C022 C 0.7005(3) 0.6475(3) 0.3805(2) 0.0309(10) Uani 1 1 d . . . . .
H022 H 0.745865 0.651789 0.419470 0.037 Uiso 1 1 calc R . . . .
C023 C 0.3279(3) -0.1625(3) 0.0939(2) 0.0307(10) Uani 1 1 d . . . . .
H023 H 0.354459 -0.204927 0.111891 0.037 Uiso 1 1 calc R . . . .
C024 C 0.1019(4) -0.3548(3) 0.1398(2) 0.0329(11) Uani 1 1 d . . . . .
H024 H 0.107390 -0.416330 0.136960 0.039 Uiso 1 1 calc R . . . .
C025 C 0.6174(3) 0.4795(3) 0.5535(2) 0.0290(10) Uani 1 1 d . . . . .
H025 H 0.655509 0.526496 0.593134 0.035 Uiso 1 1 calc R . . . .
C026 C 0.2774(3) 0.2061(3) 0.28387(19) 0.0240(9) Uani 1 1 d . . . . .
C027 C 0.0100(3) -0.2634(4) 0.1029(2) 0.0331(11) Uani 1 1 d . . . . .
H027 H -0.045923 -0.261217 0.075029 0.040 Uiso 1 1 calc R . . . .
C028 C 0.5227(3) 0.3999(3) 0.5530(2) 0.0277(10) Uani 1 1 d . . . . .
H028 H 0.495825 0.391501 0.592330 0.033 Uiso 1 1 calc R . . . .
C029 C 0.2304(3) 0.2445(3) 0.3238(2) 0.0276(9) Uani 1 1 d . . . . .
H029 H 0.216728 0.220252 0.364023 0.033 Uiso 1 1 calc R . . . .
C02A C 0.9488(3) 0.8153(3) 0.3414(2) 0.0320(10) Uani 1 1 d . . . . .
H02A H 0.990794 0.857678 0.381912 0.038 Uiso 1 1 calc R . . . .
C02B C 0.5221(3) 0.3175(3) 0.1280(2) 0.0280(10) Uani 1 1 d . . . . .
H02B H 0.527169 0.361217 0.166153 0.034 Uiso 1 1 calc R . . . .
C02C C 0.1938(4) 0.0243(3) 0.4641(2) 0.0360(11) Uani 1 1 d . . . . .
H02C H 0.131805 0.009618 0.479592 0.043 Uiso 1 1 calc R . . . .
C02D C 0.4342(3) 0.2769(4) 0.0792(2) 0.0319(10) Uani 1 1 d . . . . .
H02D H 0.379155 0.292597 0.083512 0.038 Uiso 1 1 calc R . . . .
C02E C 0.9551(3) 0.2868(4) 0.1866(2) 0.0362(11) Uani 1 1 d . . . . .
H02E H 0.987622 0.254753 0.211855 0.043 Uiso 1 1 calc R . . . .
C02F C 0.3660(4) 0.0422(4) 0.4815(2) 0.0363(11) Uani 1 1 d . . . . .
H02F H 0.420744 0.036499 0.508091 0.044 Uiso 1 1 calc R . . . .
C02G C 0.2479(3) -0.2019(4) 0.0387(2) 0.0333(11) Uani 1 1 d . . . . .
H02G H 0.218321 -0.271542 0.019249 0.040 Uiso 1 1 calc R . . . .
C02H C 0.4268(4) 0.2134(4) 0.0242(2) 0.0348(11) Uani 1 1 d . . . . .
H02H H 0.366783 0.186035 -0.009902 0.042 Uiso 1 1 calc R . . . .
C02I C 0.8696(3) 0.7992(3) 0.2292(2) 0.0320(10) Uani 1 1 d . . . . .
H02I H 0.857108 0.829923 0.192896 0.038 Uiso 1 1 calc R . . . .
C02J C 0.5954(3) 0.2298(3) 0.0670(2) 0.0302(10) Uani 1 1 d . . . . .
H02J H 0.649892 0.213132 0.062723 0.036 Uiso 1 1 calc R . . . .
C02K C 0.2122(4) -0.1387(4) 0.0125(2) 0.0394(12) Uani 1 1 d . . . . .
H02K H 0.158632 -0.165033 -0.025857 0.047 Uiso 1 1 calc R . . . .
C02L C 0.0189(3) -0.3503(3) 0.0994(2) 0.0348(11) Uani 1 1 d . . . . .
H02L H -0.031316 -0.409028 0.069345 0.042 Uiso 1 1 calc R . . . .
C02M C 0.3323(3) 0.0015(3) 0.0962(2) 0.0307(10) Uani 1 1 d . . . . .
H02M H 0.361070 0.071121 0.115482 0.037 Uiso 1 1 calc R . . . .
C02N C 0.2265(4) 0.3567(4) 0.2480(2) 0.0363(11) Uani 1 1 d . . . . .
H02N H 0.207322 0.407064 0.235477 0.044 Uiso 1 1 calc R . . . .
C02O C 0.2035(4) 0.3178(3) 0.3053(2) 0.0337(11) Uani 1 1 d . . . . .
H02O H 0.168828 0.341944 0.332027 0.040 Uiso 1 1 calc R . . . .
C02P C 0.7308(3) 0.5277(3) 0.1539(2) 0.0263(9) Uani 1 1 d . . . . .
H02P H 0.691223 0.486874 0.112379 0.032 Uiso 1 1 calc R . . . .
C02Q C 0.3014(4) 0.2472(3) 0.2259(2) 0.0331(10) Uani 1 1 d . . . . .
H02Q H 0.334751 0.222415 0.198450 0.040 Uiso 1 1 calc R . . . .
C02R C 0.7250(4) -0.0797(4) 0.1380(2) 0.0362(11) Uani 1 1 d . . . . .
H02R H 0.777975 -0.092636 0.124869 0.043 Uiso 1 1 calc R . . . .
C02S C 0.2774(4) 0.3220(3) 0.2090(2) 0.0352(11) Uani 1 1 d . . . . .
H02S H 0.295534 0.350319 0.170631 0.042 Uiso 1 1 calc R . . . .
C02T C 0.2524(4) -0.0386(4) 0.0405(2) 0.0403(12) Uani 1 1 d . . . . .
H02T H 0.225876 0.003469 0.021998 0.048 Uiso 1 1 calc R . . . .
C02U C 0.7110(4) 0.1648(4) 0.3623(2) 0.0405(12) Uani 1 1 d . . . . .
H02U H 0.702183 0.115728 0.324166 0.061 Uiso 1 1 calc GR . . . .
H02V H 0.716174 0.136505 0.402869 0.061 Uiso 1 1 calc GR . . . .
H02W H 0.774120 0.228096 0.364747 0.061 Uiso 1 1 calc GR . . . .
C02V C 0.2758(4) 0.0196(4) 0.5035(2) 0.0364(11) Uani 1 1 d . . . . .
H02X H 0.269483 0.000615 0.545899 0.044 Uiso 1 1 calc R . . . .
O02W O 0.2418(4) 0.4963(5) 0.1236(2) 0.103(2) Uani 1 1 d . . . . .
C02X C 0.5057(3) 0.1890(4) 0.0180(2) 0.0331(11) Uani 1 1 d . . . . .
H02Y H 0.499030 0.144024 -0.019932 0.040 Uiso 1 1 calc R . . . .
C02Y C 0.6959(4) 0.7336(4) 0.3641(3) 0.0393(12) Uani 1 1 d . . . . .
H02Z H 0.738910 0.797552 0.391615 0.047 Uiso 1 1 calc R . . . .
C02Z C 0.7331(3) 0.0159(4) 0.1416(2) 0.0339(11) Uani 1 1 d . . . . .
H02 H 0.791701 0.068957 0.130881 0.041 Uiso 1 1 calc R . . . .
C030 C 0.9277(3) 0.8589(3) 0.2873(2) 0.0360(11) Uani 1 1 d . . . . .
H030 H 0.954372 0.930670 0.291658 0.043 Uiso 1 1 calc R . . . .
C031 C 0.6398(4) -0.1582(4) 0.1535(2) 0.0352(11) Uani 1 1 d . . . . .
H031 H 0.634963 -0.224399 0.151279 0.042 Uiso 1 1 calc R . . . .
C033 C 0.5706(4) 0.5468(4) 0.2843(2) 0.0396(12) Uani 1 1 d . . . . .
H033 H 0.526433 0.483055 0.256888 0.047 Uiso 1 1 calc R . . . .
C034 C 0.9655(4) 0.1563(4) 0.3844(3) 0.0471(14) Uani 1 1 d . . . . .
C035 C 0.3884(4) 0.5373(4) 0.0612(3) 0.0480(14) Uani 1 1 d . . . . .
C036 C 0.6307(5) 0.7275(4) 0.3092(3) 0.0538(15) Uani 1 1 d . . . . .
H036 H 0.628261 0.787322 0.298177 0.065 Uiso 1 1 calc R . . . .
C037 C 0.5681(5) 0.6359(5) 0.2695(3) 0.0626(18) Uani 1 1 d . . . . .
H037 H 0.522111 0.632685 0.231124 0.075 Uiso 1 1 calc R . . . .
O038 O 0.2226(5) 0.3744(4) 0.0371(4) 0.140(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 O008 1.967(3) . ?
Fe01 O009 2.001(3) . ?
Fe01 O00A 1.985(3) . ?
Fe01 O00C 1.946(3) . ?
Fe01 O00E 1.798(3) . ?
P002 O009 1.522(3) . ?
P002 C00R 1.794(4) . ?
P002 C00S 1.801(4) . ?
P002 C01T 1.796(4) . ?
P003 O008 1.512(3) . ?
P003 C01E 1.802(4) . ?
P003 C01W 1.787(4) . ?
P003 C020 1.786(4) . ?
P004 O00C 1.493(3) . ?
P004 C012 1.812(4) . ?
P004 C01K 1.781(4) . ?
P004 C026 1.787(4) . ?
P005 O00A 1.511(3) . ?
P005 C014 1.792(4) . ?
P005 C016 1.806(4) . ?
P005 C017 1.804(4) . ?
S006 O00H 1.435(4) . ?
S006 O00I 1.439(4) . ?
S006 O00J 1.431(4) . ?
S006 C034 1.808(6) . ?
S007 O00Z 1.421(4) . ?
S007 O02W 1.390(5) . ?
S007 C035 1.795(6) . ?
S007 O038 1.438(6) . ?
F00B C034 1.330(6) . ?
F00D C034 1.344(6) . ?
O00E C02U 1.381(5) . ?
F00F C035 1.323(6) . ?
F00G C034 1.347(6) . ?
C00K C00L 1.410(5) . ?
C00K C00M 1.434(6) . ?
C00K C00N 1.406(6) . ?
C00L H00L 0.9500 . ?
C00L C00Q 1.349(6) . ?
C00M C00P 1.431(5) . ?
C00M C00W 1.410(5) . ?
C00N H00N 0.9500 . ?
C00N C01A 1.356(6) . ?
C00O C00U 1.500(6) . ?
C00O C00X 1.423(6) . ?
C00O C012 1.400(6) . ?
C00P C00S 1.394(5) . ?
C00P C00T 1.494(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.419(5) . ?
C00R C015 1.389(6) . ?
C00R C01H 1.380(5) . ?
C00T C011 1.437(5) . ?
C00T C01E 1.395(5) . ?
C00U C017 1.390(5) . ?
C00U C01D 1.438(5) . ?
C00V H00V 0.9500 . ?
C00V C018 1.409(6) . ?
C00V C01G 1.365(6) . ?
C00W H00W 0.9500 . ?
C00W C01V 1.365(6) . ?
C00X C00Y 1.412(6) . ?
C00X C01M 1.424(6) . ?
C00Y H00Y 0.9500 . ?
C00Y C024 1.362(6) . ?
F010 C035 1.333(6) . ?
C011 C019 1.415(6) . ?
C011 C01J 1.410(6) . ?
C012 C021 1.430(6) . ?
F013 C035 1.287(6) . ?
C014 C023 1.390(6) . ?
C014 C02M 1.381(6) . ?
C015 H015 0.9500 . ?
C015 C025 1.379(5) . ?
C016 C01P 1.389(6) . ?
C016 C01U 1.394(6) . ?
C017 C01G 1.424(6) . ?
C018 C01D 1.415(6) . ?
C018 C01O 1.415(6) . ?
C019 H019 0.9500 . ?
C019 C02A 1.356(6) . ?
C01A H01A 0.9500 . ?
C01A C01V 1.405(6) . ?
C01B H01B 0.9500 . ?
C01B C020 1.403(6) . ?
C01B C02E 1.384(6) . ?
C01C H01C 0.9500 . ?
C01C C01D 1.418(6) . ?
C01C C01S 1.377(6) . ?
C01E C02P 1.419(5) . ?
C01F H01F 0.9500 . ?
C01F C01I 1.385(6) . ?
C01F C01Z 1.363(7) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01H C01Q 1.385(5) . ?
C01I H01I 0.9500 . ?
C01I C020 1.395(5) . ?
C01J C01L 1.396(6) . ?
C01J C02I 1.408(6) . ?
C01K C01R 1.388(6) . ?
C01K C01X 1.393(6) . ?
C01L H01L 0.9500 . ?
C01L C02P 1.358(6) . ?
C01M C01Y 1.414(6) . ?
C01M C027 1.426(6) . ?
C01N H01N 0.9500 . ?
C01N C01O 1.353(6) . ?
C01N C01S 1.392(6) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C031 1.396(6) . ?
C01Q H01Q 0.9500 . ?
C01Q C028 1.383(6) . ?
C01R H01R 0.9500 . ?
C01R C02C 1.388(6) . ?
C01S H01S 0.9500 . ?
C01T C022 1.396(6) . ?
C01T C033 1.367(6) . ?
C01U H01U 0.9500 . ?
C01U C02Z 1.390(6) . ?
C01V H01V 0.9500 . ?
C01W C02B 1.391(6) . ?
C01W C02J 1.396(6) . ?
C01X H01X 0.9500 . ?
C01X C02F 1.376(6) . ?
C01Y H01Y 0.9500 . ?
C01Y C021 1.355(6) . ?
C01Z H01Z 0.9500 . ?
C01Z C02E 1.376(6) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C022 C02Y 1.378(6) . ?
C023 H023 0.9500 . ?
C023 C02G 1.391(6) . ?
C024 H024 0.9500 . ?
C024 C02L 1.411(7) . ?
C025 H025 0.9500 . ?
C025 C028 1.373(6) . ?
C026 C029 1.383(6) . ?
C026 C02Q 1.414(6) . ?
C027 H027 0.9500 . ?
C027 C02L 1.349(6) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C029 C02O 1.377(6) . ?
C02A H02A 0.9500 . ?
C02A C030 1.405(6) . ?
C02B H02B 0.9500 . ?
C02B C02D 1.377(6) . ?
C02C H02C 0.9500 . ?
C02C C02V 1.390(7) . ?
C02D H02D 0.9500 . ?
C02D C02H 1.374(6) . ?
C02E H02E 0.9500 . ?
C02F H02F 0.9500 . ?
C02F C02V 1.376(7) . ?
C02G H02G 0.9500 . ?
C02G C02K 1.375(7) . ?
C02H H02H 0.9500 . ?
C02H C02X 1.378(6) . ?
C02I H02I 0.9500 . ?
C02I C030 1.350(6) . ?
C02J H02J 0.9500 . ?
C02J C02X 1.396(6) . ?
C02K H02K 0.9500 . ?
C02K C02T 1.369(7) . ?
C02L H02L 0.9500 . ?
C02M H02M 0.9500 . ?
C02M C02T 1.396(6) . ?
C02N H02N 0.9500 . ?
C02N C02O 1.386(6) . ?
C02N C02S 1.385(6) . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02Q C02S 1.363(6) . ?
C02R H02R 0.9500 . ?
C02R C02Z 1.365(7) . ?
C02R C031 1.388(7) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9800 . ?
C02U H02V 0.9800 . ?
C02U H02W 0.9800 . ?
C02V H02X 0.9500 . ?
C02X H02Y 0.9500 . ?
C02Y H02Z 0.9500 . ?
C02Y C036 1.349(8) . ?
C02Z H02 0.9500 . ?
C030 H030 0.9500 . ?
C031 H031 0.9500 . ?
C033 H033 0.9500 . ?
C033 C037 1.399(7) . ?
C036 H036 0.9500 . ?
C036 C037 1.366(8) . ?
C037 H037 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O008 Fe01 O009 85.53(11) . . ?
O008 Fe01 O00A 87.91(11) . . ?
O00A Fe01 O009 139.44(12) . . ?
O00C Fe01 O008 162.59(12) . . ?
O00C Fe01 O009 90.77(12) . . ?
O00C Fe01 O00A 83.87(11) . . ?
O00E Fe01 O008 99.62(12) . . ?
O00E Fe01 O009 110.00(13) . . ?
O00E Fe01 O00A 110.57(13) . . ?
O00E Fe01 O00C 97.64(13) . . ?
O009 P002 C00R 109.36(17) . . ?
O009 P002 C00S 111.87(16) . . ?
O009 P002 C01T 109.68(18) . . ?
C00R P002 C00S 108.95(18) . . ?
C00R P002 C01T 106.66(18) . . ?
C01T P002 C00S 110.16(19) . . ?
O008 P003 C01E 115.09(17) . . ?
O008 P003 C01W 110.64(17) . . ?
O008 P003 C020 108.26(18) . . ?
C01W P003 C01E 105.10(19) . . ?
C020 P003 C01E 106.54(18) . . ?
C020 P003 C01W 111.15(19) . . ?
O00C P004 C012 112.09(17) . . ?
O00C P004 C01K 108.56(18) . . ?
O00C P004 C026 109.55(18) . . ?
C01K P004 C012 108.31(18) . . ?
C01K P004 C026 112.00(19) . . ?
C026 P004 C012 106.36(19) . . ?
O00A P005 C014 109.44(18) . . ?
O00A P005 C016 107.79(18) . . ?
O00A P005 C017 113.97(17) . . ?
C014 P005 C016 106.75(18) . . ?
C014 P005 C017 110.94(19) . . ?
C017 P005 C016 107.64(19) . . ?
O00H S006 O00I 114.3(2) . . ?
O00H S006 C034 102.5(2) . . ?
O00I S006 C034 103.3(3) . . ?
O00J S006 O00H 115.1(2) . . ?
O00J S006 O00I 116.2(2) . . ?
O00J S006 C034 102.7(2) . . ?
O00Z S007 C035 104.2(3) . . ?
O00Z S007 O038 116.6(3) . . ?
O02W S007 O00Z 116.6(3) . . ?
O02W S007 C035 105.3(3) . . ?
O02W S007 O038 110.6(4) . . ?
O038 S007 C035 101.4(3) . . ?
P003 O008 Fe01 138.52(17) . . ?
P002 O009 Fe01 130.88(16) . . ?
P005 O00A Fe01 138.07(17) . . ?
P004 O00C Fe01 167.4(2) . . ?
C02U O00E Fe01 129.3(3) . . ?
C00L C00K C00M 119.3(4) . . ?
C00N C00K C00L 122.1(4) . . ?
C00N C00K C00M 118.7(4) . . ?
C00K C00L H00L 119.6 . . ?
C00Q C00L C00K 120.9(4) . . ?
C00Q C00L H00L 119.6 . . ?
C00P C00M C00K 118.9(3) . . ?
C00W C00M C00K 118.7(4) . . ?
C00W C00M C00P 122.4(4) . . ?
C00K C00N H00N 119.6 . . ?
C01A C00N C00K 120.9(4) . . ?
C01A C00N H00N 119.6 . . ?
C00X C00O C00U 117.3(4) . . ?
C012 C00O C00U 123.5(4) . . ?
C012 C00O C00X 119.0(4) . . ?
C00M C00P C00T 116.3(3) . . ?
C00S C00P C00M 119.7(4) . . ?
C00S C00P C00T 123.9(4) . . ?
C00L C00Q H00Q 119.2 . . ?
C00L C00Q C00S 121.6(4) . . ?
C00S C00Q H00Q 119.2 . . ?
C015 C00R P002 122.9(3) . . ?
C01H C00R P002 117.7(3) . . ?
C01H C00R C015 119.2(4) . . ?
C00P C00S P002 122.2(3) . . ?
C00P C00S C00Q 119.6(4) . . ?
C00Q C00S P002 117.9(3) . . ?
C011 C00T C00P 117.9(3) . . ?
C01E C00T C00P 122.8(3) . . ?
C01E C00T C011 119.1(4) . . ?
C017 C00U C00O 124.1(3) . . ?
C017 C00U C01D 119.3(4) . . ?
C01D C00U C00O 116.5(3) . . ?
C018 C00V H00V 119.5 . . ?
C01G C00V H00V 119.5 . . ?
C01G C00V C018 120.9(4) . . ?
C00M C00W H00W 119.6 . . ?
C01V C00W C00M 120.8(4) . . ?
C01V C00W H00W 119.6 . . ?
C00O C00X C01M 119.9(4) . . ?
C00Y C00X C00O 122.5(4) . . ?
C00Y C00X C01M 117.6(4) . . ?
C00X C00Y H00Y 119.1 . . ?
C024 C00Y C00X 121.8(4) . . ?
C024 C00Y H00Y 119.1 . . ?
C019 C011 C00T 121.5(4) . . ?
C01J C011 C00T 119.6(4) . . ?
C01J C011 C019 118.9(4) . . ?
C00O C012 P004 121.7(3) . . ?
C00O C012 C021 120.3(4) . . ?
C021 C012 P004 117.8(3) . . ?
C023 C014 P005 120.1(3) . . ?
C02M C014 P005 119.6(3) . . ?
C02M C014 C023 120.3(4) . . ?
C00R C015 H015 120.0 . . ?
C025 C015 C00R 120.0(4) . . ?
C025 C015 H015 120.0 . . ?
C01P C016 P005 123.4(3) . . ?
C01P C016 C01U 120.2(4) . . ?
C01U C016 P005 116.2(3) . . ?
C00U C017 P005 125.2(3) . . ?
C00U C017 C01G 119.7(4) . . ?
C01G C017 P005 115.0(3) . . ?
C00V C018 C01D 119.1(4) . . ?
C00V C018 C01O 121.4(4) . . ?
C01D C018 C01O 119.5(4) . . ?
C011 C019 H019 119.5 . . ?
C02A C019 C011 120.9(4) . . ?
C02A C019 H019 119.5 . . ?
C00N C01A H01A 119.6 . . ?
C00N C01A C01V 120.8(4) . . ?
C01V C01A H01A 119.6 . . ?
C020 C01B H01B 120.0 . . ?
C02E C01B H01B 120.0 . . ?
C02E C01B C020 119.9(4) . . ?
C01D C01C H01C 120.1 . . ?
C01S C01C H01C 120.1 . . ?
C01S C01C C01D 119.9(4) . . ?
C018 C01D C00U 119.9(4) . . ?
C018 C01D C01C 118.7(4) . . ?
C01C C01D C00U 121.4(4) . . ?
C00T C01E P003 122.4(3) . . ?
C00T C01E C02P 119.4(4) . . ?
C02P C01E P003 117.5(3) . . ?
C01I C01F H01F 119.5 . . ?
C01Z C01F H01F 119.5 . . ?
C01Z C01F C01I 120.9(4) . . ?
C00V C01G C017 121.0(4) . . ?
C00V C01G H01G 119.5 . . ?
C017 C01G H01G 119.5 . . ?
C00R C01H H01H 119.7 . . ?
C00R C01H C01Q 120.6(4) . . ?
C01Q C01H H01H 119.7 . . ?
C01F C01I H01I 120.4 . . ?
C01F C01I C020 119.2(4) . . ?
C020 C01I H01I 120.4 . . ?
C01L C01J C011 119.7(4) . . ?
C01L C01J C02I 122.0(4) . . ?
C02I C01J C011 118.3(4) . . ?
C01R C01K P004 123.2(3) . . ?
C01R C01K C01X 119.6(4) . . ?
C01X C01K P004 117.1(3) . . ?
C01J C01L H01L 119.6 . . ?
C02P C01L C01J 120.8(4) . . ?
C02P C01L H01L 119.6 . . ?
C00X C01M C027 119.5(4) . . ?
C01Y C01M C00X 119.0(4) . . ?
C01Y C01M C027 121.4(4) . . ?
C01O C01N H01N 119.4 . . ?
C01O C01N C01S 121.3(4) . . ?
C01S C01N H01N 119.4 . . ?
C018 C01O H01O 119.9 . . ?
C01N C01O C018 120.1(4) . . ?
C01N C01O H01O 119.9 . . ?
C016 C01P H01P 120.3 . . ?
C016 C01P C031 119.4(4) . . ?
C031 C01P H01P 120.3 . . ?
C01H C01Q H01Q 120.1 . . ?
C028 C01Q C01H 119.8(4) . . ?
C028 C01Q H01Q 120.1 . . ?
C01K C01R H01R 119.9 . . ?
C01K C01R C02C 120.3(4) . . ?
C02C C01R H01R 119.9 . . ?
C01C C01S C01N 120.5(4) . . ?
C01C C01S H01S 119.8 . . ?
C01N C01S H01S 119.8 . . ?
C022 C01T P002 119.6(3) . . ?
C033 C01T P002 119.9(3) . . ?
C033 C01T C022 120.4(4) . . ?
C016 C01U H01U 120.3 . . ?
C02Z C01U C016 119.4(4) . . ?
C02Z C01U H01U 120.3 . . ?
C00W C01V C01A 120.1(4) . . ?
C00W C01V H01V 119.9 . . ?
C01A C01V H01V 119.9 . . ?
C02B C01W P003 118.5(3) . . ?
C02B C01W C02J 119.6(4) . . ?
C02J C01W P003 121.8(3) . . ?
C01K C01X H01X 120.1 . . ?
C02F C01X C01K 119.8(4) . . ?
C02F C01X H01X 120.1 . . ?
C01M C01Y H01Y 119.3 . . ?
C021 C01Y C01M 121.4(4) . . ?
C021 C01Y H01Y 119.3 . . ?
C01F C01Z H01Z 119.6 . . ?
C01F C01Z C02E 120.8(4) . . ?
C02E C01Z H01Z 119.6 . . ?
C01B C020 P003 118.4(3) . . ?
C01I C020 P003 122.0(3) . . ?
C01I C020 C01B 119.5(4) . . ?
C012 C021 H021 119.9 . . ?
C01Y C021 C012 120.3(4) . . ?
C01Y C021 H021 119.9 . . ?
C01T C022 H022 120.2 . . ?
C02Y C022 C01T 119.6(5) . . ?
C02Y C022 H022 120.2 . . ?
C014 C023 H023 120.0 . . ?
C014 C023 C02G 119.9(4) . . ?
C02G C023 H023 120.0 . . ?
C00Y C024 H024 120.0 . . ?
C00Y C024 C02L 120.0(4) . . ?
C02L C024 H024 120.0 . . ?
C015 C025 H025 119.6 . . ?
C028 C025 C015 120.7(4) . . ?
C028 C025 H025 119.6 . . ?
C029 C026 P004 124.6(3) . . ?
C029 C026 C02Q 118.7(4) . . ?
C02Q C026 P004 116.7(3) . . ?
C01M C027 H027 119.8 . . ?
C02L C027 C01M 120.4(4) . . ?
C02L C027 H027 119.8 . . ?
C01Q C028 H028 120.2 . . ?
C025 C028 C01Q 119.7(4) . . ?
C025 C028 H028 120.2 . . ?
C026 C029 H029 120.0 . . ?
C02O C029 C026 120.1(4) . . ?
C02O C029 H029 120.0 . . ?
C019 C02A H02A 120.0 . . ?
C019 C02A C030 120.0(4) . . ?
C030 C02A H02A 120.0 . . ?
C01W C02B H02B 119.5 . . ?
C02D C02B C01W 121.0(4) . . ?
C02D C02B H02B 119.5 . . ?
C01R C02C H02C 120.4 . . ?
C01R C02C C02V 119.3(4) . . ?
C02V C02C H02C 120.4 . . ?
C02B C02D H02D 120.3 . . ?
C02H C02D C02B 119.5(4) . . ?
C02H C02D H02D 120.3 . . ?
C01B C02E H02E 120.2 . . ?
C01Z C02E C01B 119.7(4) . . ?
C01Z C02E H02E 120.2 . . ?
C01X C02F H02F 119.7 . . ?
C02V C02F C01X 120.6(4) . . ?
C02V C02F H02F 119.7 . . ?
C023 C02G H02G 120.4 . . ?
C02K C02G C023 119.2(4) . . ?
C02K C02G H02G 120.4 . . ?
C02D C02H H02H 119.7 . . ?
C02D C02H C02X 120.6(4) . . ?
C02X C02H H02H 119.7 . . ?
C01J C02I H02I 119.2 . . ?
C030 C02I C01J 121.6(4) . . ?
C030 C02I H02I 119.2 . . ?
C01W C02J H02J 120.6 . . ?
C01W C02J C02X 118.8(4) . . ?
C02X C02J H02J 120.6 . . ?
C02G C02K H02K 119.3 . . ?
C02T C02K C02G 121.3(4) . . ?
C02T C02K H02K 119.3 . . ?
C024 C02L H02L 119.7 . . ?
C027 C02L C024 120.7(4) . . ?
C027 C02L H02L 119.7 . . ?
C014 C02M H02M 120.4 . . ?
C014 C02M C02T 119.3(4) . . ?
C02T C02M H02M 120.4 . . ?
C02O C02N H02N 120.1 . . ?
C02S C02N H02N 120.1 . . ?
C02S C02N C02O 119.8(4) . . ?
C029 C02O C02N 120.6(4) . . ?
C029 C02O H02O 119.7 . . ?
C02N C02O H02O 119.7 . . ?
C01E C02P H02P 119.3 . . ?
C01L C02P C01E 121.4(4) . . ?
C01L C02P H02P 119.3 . . ?
C026 C02Q H02Q 119.6 . . ?
C02S C02Q C026 120.8(4) . . ?
C02S C02Q H02Q 119.6 . . ?
C02Z C02R H02R 119.8 . . ?
C02Z C02R C031 120.5(4) . . ?
C031 C02R H02R 119.8 . . ?
C02N C02S H02S 120.1 . . ?
C02Q C02S C02N 119.9(4) . . ?
C02Q C02S H02S 120.1 . . ?
C02K C02T C02M 120.0(5) . . ?
C02K C02T H02T 120.0 . . ?
C02M C02T H02T 120.0 . . ?
O00E C02U H02U 109.5 . . ?
O00E C02U H02V 109.5 . . ?
O00E C02U H02W 109.5 . . ?
H02U C02U H02V 109.5 . . ?
H02U C02U H02W 109.5 . . ?
H02V C02U H02W 109.5 . . ?
C02C C02V H02X 119.8 . . ?
C02F C02V C02C 120.3(4) . . ?
C02F C02V H02X 119.8 . . ?
C02H C02X C02J 120.6(4) . . ?
C02H C02X H02Y 119.7 . . ?
C02J C02X H02Y 119.7 . . ?
C022 C02Y H02Z 119.8 . . ?
C036 C02Y C022 120.4(5) . . ?
C036 C02Y H02Z 119.8 . . ?
C01U C02Z H02 119.7 . . ?
C02R C02Z C01U 120.6(4) . . ?
C02R C02Z H02 119.7 . . ?
C02A C030 H030 119.9 . . ?
C02I C030 C02A 120.2(4) . . ?
C02I C030 H030 119.9 . . ?
C01P C031 H031 120.0 . . ?
C02R C031 C01P 119.9(4) . . ?
C02R C031 H031 120.0 . . ?
C01T C033 H033 120.9 . . ?
C01T C033 C037 118.3(5) . . ?
C037 C033 H033 120.9 . . ?
F00B C034 S006 112.7(4) . . ?
F00B C034 F00D 106.6(5) . . ?
F00B C034 F00G 106.7(4) . . ?
F00D C034 S006 112.2(3) . . ?
F00D C034 F00G 105.8(4) . . ?
F00G C034 S006 112.3(4) . . ?
F00F C035 S007 113.0(4) . . ?
F00F C035 F010 106.3(4) . . ?
F010 C035 S007 109.1(4) . . ?
F013 C035 S007 111.0(4) . . ?
F013 C035 F00F 109.4(5) . . ?
F013 C035 F010 108.0(5) . . ?
C02Y C036 H036 119.8 . . ?
C02Y C036 C037 120.4(5) . . ?
C037 C036 H036 119.8 . . ?
C033 C037 H037 119.5 . . ?
C036 C037 C033 121.0(5) . . ?
C036 C037 H037 119.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 227.8 86.6 ?
2 0.353 0.631 0.273 35.7 11.0 ?
3 0.647 0.369 0.727 35.7 11.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.520
_oxdiff_exptl_absorpt_empirical_full_min 0.764
