# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_Fc-[8]CPP
_database_code_depnum_ccdc_archive 'CCDC 2313391'
loop_
_audit_author_name
_audit_author_address
'Lingyun Zhu'
;Fuzhou university
China
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H40 Fe'
_chemical_formula_sum            'C58 H40 Fe'
_chemical_formula_weight         792.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHFeCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   20.2138(7)
_cell_length_b                   12.8399(6)
_cell_length_c                   20.5547(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.970(4)
_cell_angle_gamma                90
_cell_volume                     5322.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10952
_cell_measurement_temperature    121(30)
_cell_measurement_theta_max      53.7260
_cell_measurement_theta_min      2.5610
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.989
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30419
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        52.930
_diffrn_reflns_theta_max         52.930
_diffrn_reflns_theta_min         2.578
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      121(30)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -19.00   0.50    0.80    --   -0.78 -64.00-125.00  106
  2  ω     24.00  49.00   0.50    0.80    --   -0.78  64.00  11.00   50
  3  ω   -131.00 -43.00   0.50    3.22    --  -65.09 -64.00-125.00  176
  4  ω    -89.00   7.00   0.50    3.22    --  -65.09  64.00  11.00  192
  5  ω    -14.00  12.00   0.50    0.80    --   -0.78  38.00 -60.00   52
  6  ω     -6.00  33.00   0.50    0.80    --   -0.78 -99.00  90.00   78
  7  ω    -51.00  11.00   0.50    0.80    --   -0.78 -57.00 -60.00  124
  8  ω     79.00 135.00   0.50    3.22    --   63.53 125.00-150.00  112
  9  ω   -109.00 -83.00   0.50    3.22    --  -65.09-125.00 150.00   52
 10  ω    -84.00   7.00   0.50    3.22    --  -65.09  57.00 120.00  182
 11  ω   -132.00 -82.00   0.50    3.22    --  -65.09-125.00 -60.00  100
 12  ω   -119.00 -93.00   0.50    3.22    --  -65.09-125.00-180.00   52
 13  ω   -113.00 -88.00   0.50    3.22    --  -65.09 -99.00-150.00   50
 14  ω   -131.00 -88.00   0.50    3.22    --  -65.09 -99.00-180.00   86
 15  ω   -129.00 -88.00   0.50    3.22    --  -65.09 -99.00 -30.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0577847000
_diffrn_orient_matrix_UB_12      -0.0429271000
_diffrn_orient_matrix_UB_13      -0.0138469000
_diffrn_orient_matrix_UB_21      0.0024746000
_diffrn_orient_matrix_UB_22      0.0634067000
_diffrn_orient_matrix_UB_23      -0.0515429000
_diffrn_orient_matrix_UB_31      0.0326249000
_diffrn_orient_matrix_UB_32      0.0708220000
_diffrn_orient_matrix_UB_33      0.0376494000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'Ga K\a'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6798
_reflns_number_total             9360
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     51.98
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.180
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0962
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1659P)²+17.3259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2936
_refine_ls_wR_factor_ref         0.3101
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00I(H00I),
 C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R),
 C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C017(H017), C018(H018), C019(H019), C01A(H01A), C01C(H01C), C01D(H01D),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L),
 C01M(H01M), C01P(H01P), C01Q(H01Q), C01R(H01R)
;
_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 0.32431(4) 0.66642(6) 0.66586(4) 0.0309(2) Uani 1 1 d . . . . .
C006 C 0.4467(3) 0.7690(4) 0.5966(3) 0.0338(12) Uani 1 1 d . . . . .
C007 C 0.0256(3) 0.9629(5) 0.3309(3) 0.0387(13) Uani 1 1 d . . . . .
C008 C 0.4988(3) 0.7004(5) 0.5028(3) 0.0374(13) Uani 1 1 d . . . . .
H008 H 0.500762 0.648543 0.470052 0.045 Uiso 1 1 calc R U . . .
C009 C 0.0935(2) 0.8716(5) 0.5223(3) 0.0346(12) Uani 1 1 d . . . . .
C00A C 0.2019(3) 0.8132(4) 0.6090(3) 0.0350(12) Uani 1 1 d . . . . .
C00B C 0.3850(3) 0.7767(4) 0.6291(3) 0.0345(12) Uani 1 1 d . . . . .
C00C C 0.3222(3) 0.7748(4) 0.5947(3) 0.0337(12) Uani 1 1 d . . . . .
H00C H 0.315323 0.760754 0.549408 0.040 Uiso 1 1 calc R U . . .
C00D C 0.0555(3) 0.9102(5) 0.4625(3) 0.0376(13) Uani 1 1 d . . . . .
C00E C 0.0185(3) 0.8427(5) 0.4204(3) 0.0394(14) Uani 1 1 d . . . . .
H00E H 0.003356 0.778215 0.436514 0.047 Uiso 1 1 calc R U . . .
C00F C 0.1203(3) 0.7722(5) 0.5215(3) 0.0377(13) Uani 1 1 d . . . . .
H00F H 0.101728 0.722772 0.491024 0.045 Uiso 1 1 calc R U . . .
C00G C 0.0037(3) 0.8689(5) 0.3555(3) 0.0396(13) Uani 1 1 d . . . . .
H00G H -0.021543 0.822394 0.327690 0.047 Uiso 1 1 calc R U . . .
C00H C 0.2705(3) 0.7965(4) 0.6362(3) 0.0349(12) Uani 1 1 d . . . . .
C00I C 0.1732(3) 0.7429(5) 0.5636(3) 0.0374(13) Uani 1 1 d . . . . .
H00I H 0.190268 0.674058 0.561730 0.045 Uiso 1 1 calc R U . . .
C00J C 0.0324(3) 0.9779(5) 0.2595(3) 0.0384(13) Uani 1 1 d . . . . .
C00K C 0.4980(3) 0.8408(5) 0.6044(3) 0.0403(14) Uani 1 1 d . . . . .
H00K H 0.499858 0.887509 0.640349 0.048 Uiso 1 1 calc R U . . .
C00L C 0.5839(3) 0.7992(5) 0.4489(3) 0.0409(14) Uani 1 1 d . . . . .
C00M C 0.4495(3) 0.6956(5) 0.5456(3) 0.0389(13) Uani 1 1 d . . . . .
H00M H 0.416852 0.642374 0.540824 0.047 Uiso 1 1 calc R U . . .
C00N C 0.0535(3) 1.0352(5) 0.3750(3) 0.0397(13) Uani 1 1 d . . . . .
H00N H 0.062893 1.103444 0.360341 0.048 Uiso 1 1 calc R U . . .
C00O C 0.3763(3) 0.5304(5) 0.6645(3) 0.0385(13) Uani 1 1 d . . . . .
H00O H 0.420682 0.521966 0.652743 0.046 Uiso 1 1 calc R U . . .
C00P C 0.3726(3) 0.7995(5) 0.6964(3) 0.0372(13) Uani 1 1 d . . . . .
H00P H 0.405601 0.805933 0.731383 0.045 Uiso 1 1 calc R U . . .
C00Q C 0.6161(3) 0.8393(5) 0.3197(3) 0.0399(14) Uani 1 1 d . . . . .
C00R C 0.6123(3) 0.9609(5) 0.2246(3) 0.0405(14) Uani 1 1 d . . . . .
H00R H 0.640404 1.009650 0.247690 0.049 Uiso 1 1 calc R U . . .
C00S C 0.3192(3) 0.5247(4) 0.6218(3) 0.0354(12) Uani 1 1 d . . . . .
H00S H 0.318376 0.512441 0.576187 0.042 Uiso 1 1 calc R U . . .
C00T C 0.1699(3) 0.9075(5) 0.6166(3) 0.0370(13) Uani 1 1 d . . . . .
H00T H 0.184483 0.953038 0.651024 0.044 Uiso 1 1 calc R U . . .
C00U C 0.6060(3) 0.8598(5) 0.2491(3) 0.0392(13) Uani 1 1 d . . . . .
C00V C 0.0440(3) 0.8925(5) 0.2214(3) 0.0455(15) Uani 1 1 d . . . . .
H00V H 0.033465 0.824889 0.236286 0.055 Uiso 1 1 calc R U . . .
C00W C 0.2634(3) 0.5402(5) 0.6579(3) 0.0396(13) Uani 1 1 d . . . . .
H00W H 0.218508 0.540410 0.640986 0.048 Uiso 1 1 calc R U . . .
C00X C 0.0678(3) 1.0096(5) 0.4396(3) 0.0410(14) Uani 1 1 d . . . . .
H00X H 0.086348 1.060781 0.468827 0.049 Uiso 1 1 calc R U . . .
C00Y C 0.5778(3) 0.9905(5) 0.1668(3) 0.0441(15) Uani 1 1 d . . . . .
H00Y H 0.583480 1.058921 0.150469 0.053 Uiso 1 1 calc R U . . .
C00Z C 0.0710(3) 0.9042(5) 0.1617(3) 0.0454(15) Uani 1 1 d . . . . .
H00Z H 0.076845 0.844218 0.135722 0.055 Uiso 1 1 calc R U . . .
C010 C 0.3021(3) 0.8108(5) 0.7017(3) 0.0365(13) Uani 1 1 d . . . . .
H010 H 0.280404 0.824901 0.740311 0.044 Uiso 1 1 calc R U . . .
C011 C 0.1162(3) 0.9357(5) 0.5738(3) 0.0390(13) Uani 1 1 d . . . . .
H011 H 0.094579 1.000323 0.579950 0.047 Uiso 1 1 calc R U . . .
C012 C 0.3563(3) 0.5510(5) 0.7288(3) 0.0370(13) Uani 1 1 d . . . . .
H012 H 0.384676 0.559950 0.767176 0.044 Uiso 1 1 calc R U . . .
C013 C 0.6093(3) 0.9199(5) 0.3640(3) 0.0450(15) Uani 1 1 d . . . . .
H013 H 0.615367 0.989657 0.350109 0.054 Uiso 1 1 calc R U . . .
C014 C 0.2862(3) 0.5555(5) 0.7241(3) 0.0383(13) Uani 1 1 d . . . . .
H014 H 0.258915 0.566842 0.759257 0.046 Uiso 1 1 calc R U . . .
C015 C 0.5462(3) 0.7803(5) 0.5066(3) 0.0415(14) Uani 1 1 d . . . . .
C016 C 0.0897(3) 1.0004(6) 0.1386(3) 0.0492(16) Uani 1 1 d . . . . .
C017 C 0.5464(3) 0.8447(5) 0.5602(3) 0.0429(14) Uani 1 1 d . . . . .
H017 H 0.581289 0.893903 0.567041 0.051 Uiso 1 1 calc R U . . .
C018 C 0.5939(3) 0.9017(5) 0.4278(3) 0.0419(14) Uani 1 1 d . . . . .
H018 H 0.590233 0.958308 0.457140 0.050 Uiso 1 1 calc R U . . .
C019 C 0.6018(3) 0.7172(5) 0.4083(3) 0.0463(15) Uani 1 1 d . . . . .
H019 H 0.603979 0.648096 0.424792 0.056 Uiso 1 1 calc R U . . .
C01A C 0.6163(3) 0.7364(5) 0.3439(3) 0.0475(16) Uani 1 1 d . . . . .
H01A H 0.626305 0.680035 0.316305 0.057 Uiso 1 1 calc R U . . .
C01B C 0.5351(3) 0.9223(6) 0.1322(3) 0.0488(16) Uani 1 1 d . . . . .
C01C C 0.5744(3) 0.7873(5) 0.2072(4) 0.0498(16) Uani 1 1 d . . . . .
H01C H 0.576573 0.715245 0.217572 0.060 Uiso 1 1 calc R U . . .
C01D C 0.0400(3) 1.0761(6) 0.2320(3) 0.0484(16) Uani 1 1 d . . . . .
H01D H 0.025878 1.135996 0.254388 0.058 Uiso 1 1 calc R U . . .
C01E C 0.1413(3) 1.0091(6) 0.0918(3) 0.0506(17) Uani 1 1 d . . . . .
C01F C 0.4766(3) 0.9616(6) 0.0908(4) 0.0539(17) Uani 1 1 d . . . . .
C01G C 0.5400(3) 0.8200(6) 0.1507(4) 0.0529(17) Uani 1 1 d . . . . .
H01G H 0.518539 0.768944 0.123153 0.063 Uiso 1 1 calc R U . . .
C01H C 0.4454(3) 1.0513(6) 0.1122(4) 0.0547(17) Uani 1 1 d . . . . .
H01H H 0.469656 1.097934 0.140698 0.066 Uiso 1 1 calc R U . . .
C01I C 0.1682(3) 0.9231(7) 0.0657(4) 0.0574(18) Uani 1 1 d . . . . .
H01I H 0.142720 0.860996 0.062343 0.069 Uiso 1 1 calc R U . . .
C01J C 0.0679(3) 1.0879(6) 0.1725(3) 0.0551(17) Uani 1 1 d . . . . .
H01J H 0.072262 1.155569 0.154577 0.066 Uiso 1 1 calc R U . . .
C01K C 0.1745(4) 1.1057(6) 0.0844(3) 0.0559(18) Uani 1 1 d . . . . .
H01K H 0.153478 1.169173 0.094717 0.067 Uiso 1 1 calc R U . . .
C01L C 0.2322(3) 0.9225(7) 0.0435(3) 0.0589(19) Uani 1 1 d . . . . .
H01L H 0.249819 0.860935 0.025824 0.071 Uiso 1 1 calc R U . . .
C01M C 0.3804(3) 1.0736(6) 0.0928(4) 0.0595(19) Uani 1 1 d . . . . .
H01M H 0.360085 1.134307 0.108720 0.071 Uiso 1 1 calc R U . . .
C01N C 0.2704(3) 1.0163(6) 0.0478(3) 0.0549(18) Uani 1 1 d . . . . .
C01O C 0.3439(4) 1.0068(7) 0.0494(4) 0.062(2) Uani 1 1 d . . . . .
C01P C 0.2371(3) 1.1067(7) 0.0624(3) 0.0573(19) Uani 1 1 d . . . . .
H01P H 0.258328 1.171810 0.056918 0.069 Uiso 1 1 calc R U . . .
C01Q C 0.3772(4) 0.9262(7) 0.0227(4) 0.065(2) Uani 1 1 d . . . . .
H01Q H 0.354859 0.884363 -0.009984 0.078 Uiso 1 1 calc R U . . .
C01R C 0.4422(4) 0.9044(7) 0.0422(4) 0.062(2) Uani 1 1 d . . . . .
H01R H 0.463988 0.848832 0.021880 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 C00B 2.051(6) . ?
Fe01 C00C 2.017(6) . ?
Fe01 C00H 2.062(6) . ?
Fe01 C00O 2.040(6) . ?
Fe01 C00P 2.045(6) . ?
Fe01 C00S 2.032(6) . ?
Fe01 C00W 2.034(6) . ?
Fe01 C010 2.057(6) . ?
Fe01 C012 2.042(6) . ?
Fe01 C014 2.045(6) . ?
C006 C00B 1.459(8) . ?
C006 C00K 1.389(8) . ?
C006 C00M 1.413(8) . ?
C007 C00G 1.393(9) . ?
C007 C00J 1.497(8) . ?
C007 C00N 1.388(9) . ?
C008 H008 0.9500 . ?
C008 C00M 1.376(8) . ?
C008 C015 1.403(8) . ?
C009 C00D 1.488(8) . ?
C009 C00F 1.387(8) . ?
C009 C011 1.393(8) . ?
C00A C00H 1.473(8) . ?
C00A C00I 1.395(8) . ?
C00A C00T 1.387(8) . ?
C00B C00C 1.410(7) . ?
C00B C00P 1.452(8) . ?
C00C H00C 0.9500 . ?
C00C C00H 1.421(8) . ?
C00D C00E 1.404(9) . ?
C00D C00X 1.390(9) . ?
C00E H00E 0.9500 . ?
C00E C00G 1.388(9) . ?
C00F H00F 0.9500 . ?
C00F C00I 1.381(8) . ?
C00G H00G 0.9500 . ?
C00H C010 1.461(8) . ?
C00I H00I 0.9500 . ?
C00J C00V 1.376(9) . ?
C00J C01D 1.394(9) . ?
C00K H00K 0.9500 . ?
C00K C017 1.381(9) . ?
C00L C015 1.475(9) . ?
C00L C018 1.404(9) . ?
C00L C019 1.406(9) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00X 1.379(8) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.402(8) . ?
C00O C012 1.434(9) . ?
C00P H00P 0.9500 . ?
C00P C010 1.444(8) . ?
C00Q C00U 1.475(9) . ?
C00Q C013 1.391(9) . ?
C00Q C01A 1.412(8) . ?
C00R H00R 0.9500 . ?
C00R C00U 1.402(8) . ?
C00R C00Y 1.389(9) . ?
C00S H00S 0.9500 . ?
C00S C00W 1.406(8) . ?
C00T H00T 0.9500 . ?
C00T C011 1.396(8) . ?
C00U C01C 1.394(9) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.385(9) . ?
C00W H00W 0.9500 . ?
C00W C014 1.418(8) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C01B 1.390(9) . ?
C00Z H00Z 0.9500 . ?
C00Z C016 1.384(9) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C014 1.416(8) . ?
C013 H013 0.9500 . ?
C013 C018 1.390(9) . ?
C014 H014 0.9500 . ?
C015 C017 1.377(9) . ?
C016 C01E 1.473(9) . ?
C016 C01J 1.409(10) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01A 1.397(9) . ?
C01A H01A 0.9500 . ?
C01B C01F 1.496(10) . ?
C01B C01G 1.369(10) . ?
C01C H01C 0.9500 . ?
C01C C01G 1.377(10) . ?
C01D H01D 0.9500 . ?
C01D C01J 1.390(10) . ?
C01E C01I 1.357(11) . ?
C01E C01K 1.423(10) . ?
C01F C01H 1.399(11) . ?
C01F C01R 1.387(10) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01H C01M 1.376(10) . ?
C01I H01I 0.9500 . ?
C01I C01L 1.400(10) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01K C01P 1.373(10) . ?
C01L H01L 0.9500 . ?
C01L C01N 1.430(11) . ?
C01M H01M 0.9500 . ?
C01M C01O 1.408(11) . ?
C01N C01O 1.489(10) . ?
C01N C01P 1.386(11) . ?
C01O C01Q 1.369(12) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C01R 1.375(11) . ?
C01R H01R 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
C00B Fe01 C00H 69.4(2) . . ?
C00B Fe01 C010 70.2(2) . . ?
C00C Fe01 C00B 40.5(2) . . ?
C00C Fe01 C00H 40.8(2) . . ?
C00C Fe01 C00O 124.4(2) . . ?
C00C Fe01 C00P 68.4(2) . . ?
C00C Fe01 C00S 107.3(2) . . ?
C00C Fe01 C00W 120.6(2) . . ?
C00C Fe01 C010 69.1(2) . . ?
C00C Fe01 C012 161.7(2) . . ?
C00C Fe01 C014 156.2(2) . . ?
C00O Fe01 C00B 105.3(2) . . ?
C00O Fe01 C00H 162.0(2) . . ?
C00O Fe01 C00P 119.0(2) . . ?
C00O Fe01 C010 154.5(2) . . ?
C00O Fe01 C012 41.1(2) . . ?
C00O Fe01 C014 68.1(2) . . ?
C00P Fe01 C00B 41.5(2) . . ?
C00P Fe01 C00H 69.2(2) . . ?
C00P Fe01 C010 41.2(2) . . ?
C00P Fe01 C014 126.4(2) . . ?
C00S Fe01 C00B 117.8(2) . . ?
C00S Fe01 C00H 125.8(2) . . ?
C00S Fe01 C00O 40.3(2) . . ?
C00S Fe01 C00P 153.3(2) . . ?
C00S Fe01 C00W 40.5(2) . . ?
C00S Fe01 C010 164.1(2) . . ?
C00S Fe01 C012 68.7(2) . . ?
C00S Fe01 C014 68.1(2) . . ?
C00W Fe01 C00B 153.4(2) . . ?
C00W Fe01 C00H 108.5(2) . . ?
C00W Fe01 C00O 68.1(2) . . ?
C00W Fe01 C00P 164.4(2) . . ?
C00W Fe01 C010 126.9(2) . . ?
C00W Fe01 C012 68.7(2) . . ?
C00W Fe01 C014 40.7(2) . . ?
C010 Fe01 C00H 41.5(2) . . ?
C012 Fe01 C00B 124.2(2) . . ?
C012 Fe01 C00H 155.8(2) . . ?
C012 Fe01 C00P 106.8(2) . . ?
C012 Fe01 C010 119.7(2) . . ?
C012 Fe01 C014 40.5(2) . . ?
C014 Fe01 C00B 162.8(2) . . ?
C014 Fe01 C00H 121.6(2) . . ?
C014 Fe01 C010 108.5(3) . . ?
C00K C006 C00B 123.8(5) . . ?
C00K C006 C00M 117.5(5) . . ?
C00M C006 C00B 117.6(5) . . ?
C00G C007 C00J 121.4(6) . . ?
C00N C007 C00G 117.9(5) . . ?
C00N C007 C00J 119.5(6) . . ?
C00M C008 H008 119.3 . . ?
C00M C008 C015 121.3(6) . . ?
C015 C008 H008 119.3 . . ?
C00F C009 C00D 118.4(5) . . ?
C00F C009 C011 116.4(5) . . ?
C011 C009 C00D 123.7(5) . . ?
C00I C00A C00H 119.7(5) . . ?
C00T C00A C00H 121.3(5) . . ?
C00T C00A C00I 117.6(5) . . ?
C006 C00B Fe01 132.4(4) . . ?
C00C C00B Fe01 68.4(3) . . ?
C00C C00B C006 122.5(5) . . ?
C00C C00B C00P 105.8(5) . . ?
C00P C00B Fe01 69.0(3) . . ?
C00P C00B C006 131.3(5) . . ?
Fe01 C00C H00C 125.0 . . ?
C00B C00C Fe01 71.1(3) . . ?
C00B C00C H00C 124.1 . . ?
C00B C00C C00H 111.7(5) . . ?
C00H C00C Fe01 71.3(3) . . ?
C00H C00C H00C 124.1 . . ?
C00E C00D C009 121.8(6) . . ?
C00X C00D C009 119.5(5) . . ?
C00X C00D C00E 117.2(6) . . ?
C00D C00E H00E 119.5 . . ?
C00G C00E C00D 120.9(6) . . ?
C00G C00E H00E 119.5 . . ?
C009 C00F H00F 119.0 . . ?
C00I C00F C009 121.9(6) . . ?
C00I C00F H00F 119.0 . . ?
C007 C00G H00G 119.8 . . ?
C00E C00G C007 120.4(6) . . ?
C00E C00G H00G 119.8 . . ?
C00A C00H Fe01 133.8(4) . . ?
C00C C00H Fe01 67.9(3) . . ?
C00C C00H C00A 120.9(5) . . ?
C00C C00H C010 106.5(5) . . ?
C010 C00H Fe01 69.0(3) . . ?
C010 C00H C00A 132.1(5) . . ?
C00A C00I H00I 119.6 . . ?
C00F C00I C00A 120.8(5) . . ?
C00F C00I H00I 119.6 . . ?
C00V C00J C007 119.1(6) . . ?
C00V C00J C01D 117.5(6) . . ?
C01D C00J C007 122.3(6) . . ?
C006 C00K H00K 119.8 . . ?
C017 C00K C006 120.3(6) . . ?
C017 C00K H00K 119.8 . . ?
C018 C00L C015 119.7(6) . . ?
C018 C00L C019 118.1(6) . . ?
C019 C00L C015 121.5(6) . . ?
C006 C00M H00M 119.6 . . ?
C008 C00M C006 120.8(5) . . ?
C008 C00M H00M 119.6 . . ?
C007 C00N H00N 119.4 . . ?
C00X C00N C007 121.2(6) . . ?
C00X C00N H00N 119.4 . . ?
Fe01 C00O H00O 126.7 . . ?
C00S C00O Fe01 69.5(3) . . ?
C00S C00O H00O 125.9 . . ?
C00S C00O C012 108.2(5) . . ?
C012 C00O Fe01 69.5(3) . . ?
C012 C00O H00O 125.9 . . ?
Fe01 C00P H00P 126.9 . . ?
C00B C00P Fe01 69.5(3) . . ?
C00B C00P H00P 125.4 . . ?
C010 C00P Fe01 69.8(3) . . ?
C010 C00P C00B 109.2(5) . . ?
C010 C00P H00P 125.4 . . ?
C013 C00Q C00U 119.9(5) . . ?
C013 C00Q C01A 117.7(6) . . ?
C01A C00Q C00U 120.6(6) . . ?
C00U C00R H00R 119.7 . . ?
C00Y C00R H00R 119.7 . . ?
C00Y C00R C00U 120.6(6) . . ?
Fe01 C00S H00S 125.8 . . ?
C00O C00S Fe01 70.2(3) . . ?
C00O C00S H00S 125.7 . . ?
C00O C00S C00W 108.6(5) . . ?
C00W C00S Fe01 69.9(3) . . ?
C00W C00S H00S 125.7 . . ?
C00A C00T H00T 119.8 . . ?
C00A C00T C011 120.4(5) . . ?
C011 C00T H00T 119.8 . . ?
C00R C00U C00Q 120.6(6) . . ?
C01C C00U C00Q 121.1(6) . . ?
C01C C00U C00R 116.4(6) . . ?
C00J C00V H00V 119.7 . . ?
C00J C00V C00Z 120.7(6) . . ?
C00Z C00V H00V 119.7 . . ?
Fe01 C00W H00W 125.8 . . ?
C00S C00W Fe01 69.7(3) . . ?
C00S C00W H00W 126.1 . . ?
C00S C00W C014 107.9(5) . . ?
C014 C00W Fe01 70.1(3) . . ?
C014 C00W H00W 126.1 . . ?
C00D C00X H00X 119.5 . . ?
C00N C00X C00D 121.0(6) . . ?
C00N C00X H00X 119.5 . . ?
C00R C00Y H00Y 119.2 . . ?
C00R C00Y C01B 121.5(6) . . ?
C01B C00Y H00Y 119.2 . . ?
C00V C00Z H00Z 118.9 . . ?
C016 C00Z C00V 122.3(6) . . ?
C016 C00Z H00Z 118.9 . . ?
Fe01 C010 H010 126.5 . . ?
C00H C010 Fe01 69.4(3) . . ?
C00H C010 H010 126.6 . . ?
C00P C010 Fe01 68.9(3) . . ?
C00P C010 C00H 106.8(5) . . ?
C00P C010 H010 126.6 . . ?
C009 C011 C00T 121.7(5) . . ?
C009 C011 H011 119.2 . . ?
C00T C011 H011 119.2 . . ?
Fe01 C012 H012 125.8 . . ?
C00O C012 Fe01 69.4(3) . . ?
C00O C012 H012 126.6 . . ?
C014 C012 Fe01 69.8(3) . . ?
C014 C012 C00O 106.9(5) . . ?
C014 C012 H012 126.6 . . ?
C00Q C013 H013 119.0 . . ?
C018 C013 C00Q 122.1(6) . . ?
C018 C013 H013 119.0 . . ?
Fe01 C014 H014 126.9 . . ?
C00W C014 Fe01 69.2(3) . . ?
C00W C014 H014 125.8 . . ?
C012 C014 Fe01 69.6(3) . . ?
C012 C014 C00W 108.4(5) . . ?
C012 C014 H014 125.8 . . ?
C008 C015 C00L 117.7(6) . . ?
C017 C015 C008 116.6(6) . . ?
C017 C015 C00L 124.9(6) . . ?
C00Z C016 C01E 121.0(7) . . ?
C00Z C016 C01J 116.1(6) . . ?
C01J C016 C01E 121.5(6) . . ?
C00K C017 H017 118.6 . . ?
C015 C017 C00K 122.8(6) . . ?
C015 C017 H017 118.6 . . ?
C00L C018 H018 120.2 . . ?
C013 C018 C00L 119.7(6) . . ?
C013 C018 H018 120.2 . . ?
C00L C019 H019 119.7 . . ?
C01A C019 C00L 120.6(6) . . ?
C01A C019 H019 119.7 . . ?
C00Q C01A H01A 119.9 . . ?
C019 C01A C00Q 120.2(6) . . ?
C019 C01A H01A 119.9 . . ?
C00Y C01B C01F 121.1(6) . . ?
C01G C01B C00Y 115.6(7) . . ?
C01G C01B C01F 121.3(6) . . ?
C00U C01C H01C 119.9 . . ?
C01G C01C C00U 120.1(6) . . ?
C01G C01C H01C 119.9 . . ?
C00J C01D H01D 119.4 . . ?
C01J C01D C00J 121.2(7) . . ?
C01J C01D H01D 119.4 . . ?
C01I C01E C016 121.2(7) . . ?
C01I C01E C01K 117.5(7) . . ?
C01K C01E C016 119.8(7) . . ?
C01H C01F C01B 117.0(6) . . ?
C01R C01F C01B 124.6(7) . . ?
C01R C01F C01H 116.6(7) . . ?
C01B C01G C01C 123.3(7) . . ?
C01B C01G H01G 118.4 . . ?
C01C C01G H01G 118.4 . . ?
C01F C01H H01H 119.3 . . ?
C01M C01H C01F 121.4(7) . . ?
C01M C01H H01H 119.3 . . ?
C01E C01I H01I 118.7 . . ?
C01E C01I C01L 122.5(7) . . ?
C01L C01I H01I 118.7 . . ?
C016 C01J H01J 119.8 . . ?
C01D C01J C016 120.5(7) . . ?
C01D C01J H01J 119.8 . . ?
C01E C01K H01K 120.2 . . ?
C01P C01K C01E 119.7(8) . . ?
C01P C01K H01K 120.2 . . ?
C01I C01L H01L 120.6 . . ?
C01I C01L C01N 118.9(8) . . ?
C01N C01L H01L 120.6 . . ?
C01H C01M H01M 119.9 . . ?
C01H C01M C01O 120.3(8) . . ?
C01O C01M H01M 119.9 . . ?
C01L C01N C01O 117.9(8) . . ?
C01P C01N C01L 116.7(6) . . ?
C01P C01N C01O 124.3(7) . . ?
C01M C01O C01N 116.3(8) . . ?
C01Q C01O C01M 117.6(7) . . ?
C01Q C01O C01N 124.7(7) . . ?
C01K C01P C01N 122.5(7) . . ?
C01K C01P H01P 118.8 . . ?
C01N C01P H01P 118.8 . . ?
C01O C01Q H01Q 119.2 . . ?
C01O C01Q C01R 121.6(7) . . ?
C01R C01Q H01Q 119.2 . . ?
C01F C01R H01R 119.3 . . ?
C01Q C01R C01F 121.5(8) . . ?
C01Q C01R H01R 119.3 . . ?

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
Fe01 C00B C00C C00H 59.9(4) . . . . ?
Fe01 C00B C00P C010 -58.6(4) . . . . ?
Fe01 C00C C00H C00A -128.9(5) . . . . ?
Fe01 C00C C00H C010 58.4(4) . . . . ?
Fe01 C00H C010 C00P 59.1(4) . . . . ?
Fe01 C00O C00S C00W -59.5(4) . . . . ?
Fe01 C00O C012 C014 60.1(4) . . . . ?
Fe01 C00P C010 C00H -59.4(4) . . . . ?
Fe01 C00S C00W C014 -59.9(4) . . . . ?
Fe01 C00W C014 C012 -58.8(4) . . . . ?
Fe01 C012 C014 C00W 58.5(4) . . . . ?
C006 C00B C00C Fe01 127.4(5) . . . . ?
C006 C00B C00C C00H -172.6(5) . . . . ?
C006 C00B C00P Fe01 -128.6(6) . . . . ?
C006 C00B C00P C010 172.8(6) . . . . ?
C006 C00K C017 C015 0.9(9) . . . . ?
C007 C00J C00V C00Z -159.5(5) . . . . ?
C007 C00J C01D C01J 158.2(6) . . . . ?
C007 C00N C00X C00D 0.8(9) . . . . ?
C008 C015 C017 C00K -7.8(9) . . . . ?
C009 C00D C00E C00G -156.3(5) . . . . ?
C009 C00D C00X C00N 156.2(5) . . . . ?
C009 C00F C00I C00A 0.0(9) . . . . ?
C00A C00H C010 Fe01 130.8(7) . . . . ?
C00A C00H C010 C00P -170.1(6) . . . . ?
C00A C00T C011 C009 -0.6(9) . . . . ?
C00B C006 C00K C017 -162.8(6) . . . . ?
C00B C006 C00M C008 164.4(5) . . . . ?
C00B C00C C00H Fe01 -59.8(4) . . . . ?
C00B C00C C00H C00A 171.3(5) . . . . ?
C00B C00C C00H C010 -1.4(7) . . . . ?
C00B C00P C010 Fe01 58.4(4) . . . . ?
C00B C00P C010 C00H -1.0(7) . . . . ?
C00C C00B C00P Fe01 58.8(4) . . . . ?
C00C C00B C00P C010 0.2(7) . . . . ?
C00C C00H C010 Fe01 -57.7(4) . . . . ?
C00C C00H C010 C00P 1.4(6) . . . . ?
C00D C009 C00F C00I 157.6(5) . . . . ?
C00D C009 C011 C00T -156.5(6) . . . . ?
C00D C00E C00G C007 0.2(8) . . . . ?
C00E C00D C00X C00N -10.1(8) . . . . ?
C00F C009 C00D C00E 31.9(8) . . . . ?
C00F C009 C00D C00X -133.6(6) . . . . ?
C00F C009 C011 C00T 9.3(9) . . . . ?
C00G C007 C00J C00V -26.8(8) . . . . ?
C00G C007 C00J C01D 165.7(5) . . . . ?
C00G C007 C00N C00X 9.1(8) . . . . ?
C00H C00A C00I C00F -157.8(6) . . . . ?
C00H C00A C00T C011 157.9(6) . . . . ?
C00I C00A C00H Fe01 -39.5(8) . . . . ?
C00I C00A C00H C00C 48.6(8) . . . . ?
C00I C00A C00H C010 -140.9(7) . . . . ?
C00I C00A C00T C011 -8.6(9) . . . . ?
C00J C007 C00G C00E 157.9(5) . . . . ?
C00J C007 C00N C00X -158.5(5) . . . . ?
C00J C00V C00Z C016 2.4(9) . . . . ?
C00J C01D C01J C016 -0.5(10) . . . . ?
C00K C006 C00B Fe01 -144.8(5) . . . . ?
C00K C006 C00B C00C 125.7(6) . . . . ?
C00K C006 C00B C00P -45.8(9) . . . . ?
C00K C006 C00M C008 -4.4(8) . . . . ?
C00L C015 C017 C00K 161.8(6) . . . . ?
C00L C019 C01A C00Q 2.9(10) . . . . ?
C00M C006 C00B Fe01 47.2(8) . . . . ?
C00M C006 C00B C00C -42.3(8) . . . . ?
C00M C006 C00B C00P 146.1(6) . . . . ?
C00M C006 C00K C017 5.3(8) . . . . ?
C00M C008 C015 C00L -161.7(5) . . . . ?
C00M C008 C015 C017 8.6(8) . . . . ?
C00N C007 C00G C00E -9.5(8) . . . . ?
C00N C007 C00J C00V 140.4(6) . . . . ?
C00N C007 C00J C01D -27.2(8) . . . . ?
C00O C00S C00W Fe01 59.7(4) . . . . ?
C00O C00S C00W C014 -0.1(7) . . . . ?
C00O C012 C014 Fe01 -59.8(4) . . . . ?
C00O C012 C014 C00W -1.2(7) . . . . ?
C00P C00B C00C Fe01 -59.2(4) . . . . ?
C00P C00B C00C C00H 0.8(7) . . . . ?
C00Q C00U C01C C01G 151.7(6) . . . . ?
C00Q C013 C018 C00L -0.9(9) . . . . ?
C00R C00U C01C C01G -12.7(9) . . . . ?
C00R C00Y C01B C01F 151.1(6) . . . . ?
C00R C00Y C01B C01G -13.3(9) . . . . ?
C00S C00O C012 Fe01 -58.9(4) . . . . ?
C00S C00O C012 C014 1.2(7) . . . . ?
C00S C00W C014 Fe01 59.6(4) . . . . ?
C00S C00W C014 C012 0.9(7) . . . . ?
C00T C00A C00H Fe01 154.3(5) . . . . ?
C00T C00A C00H C00C -117.7(6) . . . . ?
C00T C00A C00H C010 52.9(9) . . . . ?
C00T C00A C00I C00F 9.0(9) . . . . ?
C00U C00Q C013 C018 155.8(6) . . . . ?
C00U C00Q C01A C019 -156.7(6) . . . . ?
C00U C00R C00Y C01B 1.4(9) . . . . ?
C00U C01C C01G C01B 0.6(10) . . . . ?
C00V C00J C01D C01J -9.6(9) . . . . ?
C00V C00Z C016 C01E 154.2(6) . . . . ?
C00V C00Z C016 C01J -12.3(9) . . . . ?
C00X C00D C00E C00G 9.5(8) . . . . ?
C00Y C00R C00U C00Q -152.7(6) . . . . ?
C00Y C00R C00U C01C 11.7(8) . . . . ?
C00Y C01B C01F C01H -33.2(9) . . . . ?
C00Y C01B C01F C01R 162.2(7) . . . . ?
C00Y C01B C01G C01C 12.4(10) . . . . ?
C00Z C016 C01E C01I 5.6(9) . . . . ?
C00Z C016 C01E C01K -160.1(6) . . . . ?
C00Z C016 C01J C01D 11.2(9) . . . . ?
C011 C009 C00D C00E -162.4(6) . . . . ?
C011 C009 C00D C00X 32.0(8) . . . . ?
C011 C009 C00F C00I -9.0(9) . . . . ?
C012 C00O C00S Fe01 58.9(4) . . . . ?
C012 C00O C00S C00W -0.6(7) . . . . ?
C013 C00Q C00U C00R 22.1(8) . . . . ?
C013 C00Q C00U C01C -141.7(6) . . . . ?
C013 C00Q C01A C019 7.8(9) . . . . ?
C015 C008 C00M C006 -2.7(9) . . . . ?
C015 C00L C018 C013 -159.0(6) . . . . ?
C015 C00L C019 C01A 157.8(6) . . . . ?
C016 C01E C01I C01L -153.7(7) . . . . ?
C016 C01E C01K C01P 154.7(6) . . . . ?
C018 C00L C015 C008 135.8(6) . . . . ?
C018 C00L C015 C017 -33.7(9) . . . . ?
C018 C00L C019 C01A -12.6(9) . . . . ?
C019 C00L C015 C008 -34.6(8) . . . . ?
C019 C00L C015 C017 155.9(6) . . . . ?
C019 C00L C018 C013 11.6(8) . . . . ?
C01A C00Q C00U C00R -173.7(5) . . . . ?
C01A C00Q C00U C01C 22.5(8) . . . . ?
C01A C00Q C013 C018 -8.9(9) . . . . ?
C01B C01F C01H C01M -156.9(7) . . . . ?
C01B C01F C01R C01Q 155.6(7) . . . . ?
C01D C00J C00V C00Z 8.7(9) . . . . ?
C01E C016 C01J C01D -155.3(6) . . . . ?
C01E C01I C01L C01N -0.7(11) . . . . ?
C01E C01K C01P C01N -1.2(10) . . . . ?
C01F C01B C01G C01C -151.9(7) . . . . ?
C01F C01H C01M C01O -1.4(11) . . . . ?
C01G C01B C01F C01H 130.3(7) . . . . ?
C01G C01B C01F C01R -34.3(10) . . . . ?
C01H C01F C01R C01Q -9.0(11) . . . . ?
C01H C01M C01O C01N 160.8(7) . . . . ?
C01H C01M C01O C01Q -6.4(11) . . . . ?
C01I C01E C01K C01P -11.5(10) . . . . ?
C01I C01L C01N C01O 156.5(7) . . . . ?
C01I C01L C01N C01P -11.8(10) . . . . ?
C01J C016 C01E C01I 171.4(6) . . . . ?
C01J C016 C01E C01K 5.7(9) . . . . ?
C01K C01E C01I C01L 12.3(10) . . . . ?
C01L C01N C01O C01M -139.4(7) . . . . ?
C01L C01N C01O C01Q 26.7(10) . . . . ?
C01L C01N C01P C01K 12.7(10) . . . . ?
C01M C01O C01Q C01R 6.4(11) . . . . ?
C01N C01O C01Q C01R -159.6(7) . . . . ?
C01O C01N C01P C01K -154.7(7) . . . . ?
C01O C01Q C01R C01F 1.5(12) . . . . ?
C01P C01N C01O C01M 27.9(10) . . . . ?
C01P C01N C01O C01Q -166.0(7) . . . . ?
C01R C01F C01H C01M 8.9(10) . . . . ?

_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 0.250 0.170 0.250 951.2 189.2 ?
2 -0.250 -0.256 0.750 951.2 189.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.699
_oxdiff_exptl_absorpt_empirical_full_min 0.381
