#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:08:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180027 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/21/7032104.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7032104
loop_
_publ_author_name
'Ferguson, Alan'
'Staniland, Robert W.'
'Fitchett, Christopher M.'
'Squire, Marie A.'
'Williamson, Bryce E.'
'Kruger, Paul E.'
_publ_section_title
;
 Variation of guest selectivity within [Fe4L4](8+) tetrahedral cages
 through subtle modification of the face-capping ligand.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14550
_journal_page_last               14553
_journal_paper_doi               10.1039/c4dt02337d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C175.25 H132.625 F24 Fe4 N41.625 O39.875 S8'
_chemical_formula_weight         4395.53
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-05-10
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.5873(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.1264(6)
_cell_length_b                   39.5634(6)
_cell_length_c                   29.0472(4)
_cell_measurement_reflns_used    26053
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      73.5396
_cell_measurement_theta_min      2.6922
_cell_volume                     40936.8(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XLMP, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega -110.00  -41.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9115  -37.0000   90.0000 69
 
  2 omega   -5.00   31.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9115   37.0000   60.0000 36
 
  3 omega  -31.00   34.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9115   33.0000 -147.0000 65
 
  4 omega   71.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       39.9115 -125.0000   30.0000 25
 
  5 omega   38.00   97.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       39.9115 -125.0000  150.0000 59
 
  6 omega   33.00   81.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749  -30.0000  -90.0000 48
 
  7 omega   80.00  109.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749  -94.0000  120.0000 29
 
  8 omega   30.00   87.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749  -30.0000 -180.0000 57
 
  9 omega   51.00   91.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749  -45.0000   90.0000 40
 
 10 omega   50.00   87.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749  -94.0000 -150.0000 37
 
 11 omega  103.00  177.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749   30.0000   90.0000 74
 
 12 omega   35.00   96.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749  -45.0000  -30.0000 61
 
 13 omega   46.00   91.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749  -30.0000  120.0000 45
 
 14 omega -114.00  -10.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9115  -57.0000  -90.0000 104
 
 15 omega -119.00   -6.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9115  -77.0000 -180.0000 113
 
 16 omega   10.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       39.9115   57.0000   60.0000 104
 
 17 omega   30.00   89.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      107.7749  -30.0000   30.0000 59
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0406074000
_diffrn_orient_matrix_UB_12      0.0113557000
_diffrn_orient_matrix_UB_13      0.0181101000
_diffrn_orient_matrix_UB_21      -0.0118058000
_diffrn_orient_matrix_UB_22      0.0118891000
_diffrn_orient_matrix_UB_23      0.0459405000
_diffrn_orient_matrix_UB_31      0.0090699000
_diffrn_orient_matrix_UB_32      -0.0352874000
_diffrn_orient_matrix_UB_33      0.0213424000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            103300
_diffrn_reflns_theta_full        65.09
_diffrn_reflns_theta_max         65.09
_diffrn_reflns_theta_min         5.55
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16848
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.709
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2274
_refine_ls_number_reflns         34781
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.320
_refine_ls_R_factor_all          0.2118
_refine_ls_R_factor_gt           0.1469
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3851
_refine_ls_wR_factor_ref         0.4205
_reflns_number_gt                16026
_reflns_number_total             34781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02337d2.cif
_cod_data_source_block           '[2][NTf]'
_cod_depositor_comments
'Adding full bibliography for 7032102--7032104.cif.'
_cod_original_cell_volume        40936.7(11)
_cod_database_code               7032104
#BEGIN Tags that were not found in dictionaries:
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Shared sites
{F11, O1V}
{O17, F1Y}
{O7, F15}
{O5, F1Z}
{O18, F16}
{O2, F17}
{O3, F1X}
3. Restrained distances
 C1K-F1P
 1.35 with sigma of 0.02
 C1K-F1M
 1.35 with sigma of 0.02
 C1K-F3
 1.35 with sigma of 0.02
 F1P-F1M
 2.11 with sigma of 0.02
 F1M-F3
 2.11 with sigma of 0.02
 F1P-F3
 2.11 with sigma of 0.02
 O1Q-O2A
 2.42 with sigma of 0.02
 O1Q-O1T
 2.42 with sigma of 0.02
 O2A-O1T
 2.42 with sigma of 0.02
 O2A-F1P
 2.9 with sigma of 0.02
 O2A-F3
 2.9 with sigma of 0.02
 O1T-F3
 2.9 with sigma of 0.02
 O1T-F1M
 2.9 with sigma of 0.02
 O1Q-F1M
 2.9 with sigma of 0.02
 O1Q-F1P
 2.9 with sigma of 0.02
 S1M-O1T
 1.45 with sigma of 0.02
 S1M-O1Q
 1.45 with sigma of 0.02
 S1M-O2A
 1.45 with sigma of 0.02
 S1M-C1K
 1.7 with sigma of 0.02
 S12-C1E
 1.7 with sigma of 0.02
 S12-O1D
 1.45 with sigma of 0.02
 S12-O1E
 1.45 with sigma of 0.02
 C1E-F1
 1.35 with sigma of 0.02
 C1E-F39
 1.35 with sigma of 0.02
 F19-C1E
 1.35 with sigma of 0.02
 F19-F1
 2.11 with sigma of 0.02
 F1-F39
 2.11 with sigma of 0.02
 F39-F19
 2.11 with sigma of 0.02
 O1E-F1
 2.9 with sigma of 0.02
 O1E-F39
 2.9 with sigma of 0.02
 O1D-F39
 2.9 with sigma of 0.02
 O1D-F19
 2.9 with sigma of 0.02
 S12-O37
 1.45 with sigma of 0.02
 O37-F1
 2.9 with sigma of 0.02
 O37-F19
 2.9 with sigma of 0.02
 O37-O1E
 2.42 with sigma of 0.02
 O1E-O1D
 2.42 with sigma of 0.02
 O1D-O37
 2.42 with sigma of 0.02
 S6-C1G
 1.7 with sigma of 0.02
 S6-O1I
 1.45 with sigma of 0.02
 S6-O1G
 1.45 with sigma of 0.02
 S6-O1J
 1.45 with sigma of 0.02
 O1J-O1I
 2.42 with sigma of 0.02
 O1I-O1G
 2.42 with sigma of 0.02
 O1G-O1J
 2.42 with sigma of 0.02
 S10-C1W
 1.7 with sigma of 0.02
 S10-O1F
 1.45 with sigma of 0.02
 S10-O32
 1.45 with sigma of 0.02
 S10-O27
 1.45 with sigma of 0.02
 O32-O27
 2.42 with sigma of 0.02
 O27-O1F
 2.42 with sigma of 0.02
 O1F-O32
 2.42 with sigma of 0.02
 O1F-F13
 2.9 with sigma of 0.02
 F7-O1F
 2.9 with sigma of 0.02
 O32-F7
 2.9 with sigma of 0.02
 O32-F9
 2.9 with sigma of 0.02
 F9-O27
 2.9 with sigma of 0.02
 O27-F13
 2.9 with sigma of 0.02
 C1W-F9
 1.35 with sigma of 0.02
 C1W-F7
 1.35 with sigma of 0.02
 C1W-F13
 1.35 with sigma of 0.02
 F7-F13
 2.11 with sigma of 0.02
 F9-F13
 2.11 with sigma of 0.02
 F9-F7
 2.11 with sigma of 0.02
 F2-F28
 2.11 with sigma of 0.02
 F2-F24
 2.11 with sigma of 0.02
 F24-F28
 2.11 with sigma of 0.02
 C1-F2
 1.35 with sigma of 0.02
 C1-F28
 1.35 with sigma of 0.02
 C1-F24
 1.35 with sigma of 0.02
 C1-S9
 1.7 with sigma of 0.02
 F2-O15
 2.9 with sigma of 0.02
 O30-F2
 2.9 with sigma of 0.02
 O1J-F1B
 2.9 with sigma of 0.02
 F10-O1J
 2.9 with sigma of 0.02
 O1I-F1B
 2.9 with sigma of 0.02
 O1G-F10
 2.9 with sigma of 0.02
 C1G-F1B
 1.35 with sigma of 0.02
 C1G-F10
 1.35 with sigma of 0.02
 F1B-F10
 2.11 with sigma of 0.02
 O1I-F35
 2.9 with sigma of 0.02
 O1G-F35
 2.9 with sigma of 0.02
 C1G-F35
 1.35 with sigma of 0.02
 F1B-F35
 2.11 with sigma of 0.02
 F10-F35
 2.11 with sigma of 0.02
 S5-C1F
 1.7 with sigma of 0.02
 S5-O1C
 1.45 with sigma of 0.02
 S5-O1B
 1.45 with sigma of 0.02
 S5-O20
 1.45 with sigma of 0.02
 O1B-O20
 2.42 with sigma of 0.02
 O1B-O1C
 2.42 with sigma of 0.02
 O1C-O20
 2.42 with sigma of 0.02
 O1B-F32
 2.9 with sigma of 0.02
 O1B-F31
 2.9 with sigma of 0.02
 O20-F31
 2.9 with sigma of 0.02
 O20-F36
 2.9 with sigma of 0.02
 O1C-F36
 2.9 with sigma of 0.02
 O1C-F32
 2.9 with sigma of 0.02
 C1F-F32
 1.35 with sigma of 0.02
 C1F-F36
 1.35 with sigma of 0.02
 C1F-F31
 1.35 with sigma of 0.02
 F32-F31
 2.11 with sigma of 0.02
 F31-F36
 2.11 with sigma of 0.02
 F36-F32
 2.11 with sigma of 0.02
 C1P-F1U
 1.35 with sigma of 0.02
 C1P-F4
 1.35 with sigma of 0.02
 C1P-F1Q
 1.35 with sigma of 0.02
 S1L-C1P
 1.7 with sigma of 0.02
 F1Q-F4
 2.11 with sigma of 0.02
 F4-F1U
 2.11 with sigma of 0.02
 F1U-F1Q
 2.11 with sigma of 0.02
 S1L-O1U
 1.45 with sigma of 0.02
 S1L-O1L
 1.45 with sigma of 0.02
 O1U-O1L
 2.42 with sigma of 0.02
 O1L_$1-O1U
 2.42 with sigma of 0.02
 O1U_$1-O1L
 2.42 with sigma of 0.02
 O1U-F1U
 2.9 with sigma of 0.02
 O1U-F1Q
 2.9 with sigma of 0.02
 O1L-F1U
 2.9 with sigma of 0.02
 O1L-F4
 2.9 with sigma of 0.02
 N1-C11
 1.15 with sigma of 0.02
 N1P-C1O
 1.15 with sigma of 0.02
 N23-C12
 1.15 with sigma of 0.02
 N1H-C1Y
 1.15 with sigma of 0.02
 N1M-C1L
 1.15 with sigma of 0.02
 N1J-C1S
 1.15 with sigma of 0.02
 N7-C1N
 1.15 with sigma of 0.02
 C1N-C1D
 1.45 with sigma of 0.02
 C1L-C1H
 1.45 with sigma of 0.02
 C11-C14
 1.45 with sigma of 0.02
 C22-C1O
 1.45 with sigma of 0.02
 C1Z-C1Y
 1.45 with sigma of 0.02
 C12-C10
 1.45 with sigma of 0.02
 C1B-C1S
 1.45 with sigma of 0.02
 N23-C10
 2.6 with sigma of 0.04
 N1M-C1H
 2.6 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uiso(F16) = Uiso(O18)
Uiso(F1Z) = Uiso(O5)
Uiso(F3) = Uiso(O2A) = Uiso(S1M) = Uiso(O1Q) = Uiso(O1T) = Uiso(C1K) = Uiso(F1M)
Uiso(F1U) = Uiso(C1P) = Uiso(S1L) = Uiso(O1U) = Uiso(O1L) = Uiso(F1Q) = Uiso(F4)
Uiso(S9) = Uiso(O30) = Uiso(O36) = Uiso(O15) = Uiso(C1) = Uiso(F28) = Uiso(F2) =
Uiso(S6) = Uiso(O1G) = Uiso(O1J) = Uiso(O1I) = Uiso(F1B) = Uiso(C1G) = Uiso(F10)
Uiso(S5) = Uiso(O1B) = Uiso(O20) = Uiso(O1C) = Uiso(C1F) = Uiso(F31) = Uiso(F32)
5. Others
 Fixed Sof: S2(0.4) S3(0.3) O7(0.3) O2(0.7) O3(0.4) O5(0.3) O17(0.7) O18(0.3)
 C9(0.3) S1(0.75) S10(0.5) F11(0.75) O1A(0.75) C13(0.75) S12(0.5) S1A(0.3)
 F27(0.3) O1D(0.5) O1E(0.5) O1F(0.5) N1(0.5) C10(0.5) H10A(0.5) H10B(0.5)
 H10C(0.5) F19(0.5) C11(0.5) N23(0.5) F1(0.5) C12(0.5) O37(0.5) F39(0.5)
 C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) S1G(0.25) N1H(0.5) N1J(0.5) O1K(0.5)
 S1M(0.5) C1N(0.5) C1O(0.5) N1P(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5)
 C1S(0.5) O1H(0.25) F4(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) H1DC(0.5) N7(0.5)
 O27(0.5) F1M(0.5) O1N(0.5) F1U(0.5) C1A(0.4) F6(0.3) F5(0.25) C29(0.3)
 O1L(0.5) C1P(0.5) C1Y(0.5) C1Z(0.5) H1ZA(0.5) H1ZB(0.5) H1ZC(0.5) C22(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) N1M(0.5) O1O(0.5) F1P(0.5) C1W(0.5) F9(0.5)
 F13(0.5) F7(0.5) C24(0.25) O1Q(0.5) O2A(0.5) O32(0.5) O1R(0.5) O1S(0.3)
 F12(0.3) O1M(0.5) O1T(0.5) C1K(0.5) F3(0.5) C1H(0.5) H1HA(0.5) H1HB(0.5)
 H1HC(0.5) C1L(0.5) C1E(0.5) O1V(0.25) F1Y(0.3) F15(0.4) F1Z(0.4) F16(0.4)
 F17(0.3) F1X(0.3)
6.a Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C1B(H1BA,H1BB,H1BC), C1D(H1DA,H1DB,
 H1DC), C1Z(H1ZA,H1ZB,H1ZC), C22(H22A,H22B,H22C), C1H(H1HA,H1HB,H1HC)
6.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C36(H36), C38(H38), C39(H39), C41(H41), C43(H43), C46(H46),
 C58(H58), C59(H59), C61(H61), C65(H65), C68(H68), C70(H70), C71(H71), C72(H72),
  C73(H73), C78(H78), C80(H80), C84(H84), C86(H86), C87(H87), C88(H88),
 C89(H89), C90(H90), C92(H92), C97(H97), C100(H100), C108(H108), C111(H111),
 C113(H113), C116(H116), C117(H117), C120(H120), C121(H121), C123(H123),
 C124(H124), C126(H126), C133(H133), C136(H136), C138(H138), C140(H140),
 C141(H141), C142(H142), C143(H143), C147(H147), C148(H148), C151(H151),
 C152(H152), C153(H153), C154(H154), C155(H155), C157(H157), C160(H160),
 C162(H162), C163(H163), C164(H164), C165(H165), C166(H166), C167(H167),
 C169(H169), C170(H170), C171(H171), C172(H172), C173(H173), C174(H174),
 C175(H175), C177(H177), C178(H178), C179(H179), C181(H181), C184(H184),
 C188(H188), C189(H189), C190(H190), C192(H192), C194(H194), C195(H195),
 C197(H197), C198(H198), C199(H199), C201(H201), C202(H202), C203(H203),
 C204(H204), C205(H205), C206(H206), C207(H207), C209(H209), C213(H213),
 C219(H219), C227(H227), C228(H228), C229(H229), C231(H231), C232(H232),
 C238(H238), C252(H252), C259(H259), C276(H276), C26(H26), C2(H2), C3(H3),
 C4(H4), C6(H6), C34(H34), C7(H7), C8(H8), C23(H23)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.34290(4) 0.63844(4) 0.74573(5) 0.0603(4) Uani 1 1 d . . .
Fe2 Fe 0.19188(4) 0.62085(4) 0.27048(5) 0.0632(4) Uani 1 1 d . . .
Fe3 Fe 0.39373(4) 0.91106(4) 0.44371(6) 0.0662(5) Uani 1 1 d . . .
Fe4 Fe 0.59444(5) 0.60437(5) 0.41127(5) 0.0809(6) Uani 1 1 d . . .
O1 O 0.28142(14) 0.76748(13) 0.41754(19) 0.0455(13) Uani 1 1 d . . .
O4 O 0.26007(16) 0.67297(13) 0.49610(19) 0.0495(14) Uani 1 1 d . . .
N5 N 0.26995(18) 0.72005(17) 0.4531(2) 0.0467(16) Uani 1 1 d . . .
O6 O 0.32331(16) 0.76054(14) 0.57159(19) 0.0512(14) Uani 1 1 d . . .
O8 O 0.43581(16) 0.77722(15) 0.6038(2) 0.0560(15) Uani 1 1 d . . .
O9 O 0.33307(15) 0.74561(14) 0.30628(19) 0.0508(14) Uani 1 1 d . . .
O10 O 0.31394(18) 0.58055(16) 0.5139(2) 0.0612(16) Uani 1 1 d . . .
O11 O 0.41264(17) 0.65704(16) 0.3121(2) 0.0631(16) Uani 1 1 d . . .
O12 O 0.51609(16) 0.74546(15) 0.5085(2) 0.0589(16) Uani 1 1 d . . .
O13 O 0.44136(18) 0.57922(18) 0.5309(2) 0.0678(18) Uani 1 1 d . . .
O14 O 0.48395(18) 0.67036(16) 0.6122(2) 0.0679(18) Uani 1 1 d . . .
N15 N 0.45807(19) 0.72454(19) 0.6105(2) 0.0543(18) Uani 1 1 d . . .
N16 N 0.5006(2) 0.7073(2) 0.5611(3) 0.0583(19) Uani 1 1 d . . .
C17 C 0.4578(2) 0.7546(2) 0.5877(3) 0.052(2) Uani 1 1 d . . .
N18 N 0.29214(17) 0.71462(17) 0.5353(2) 0.0450(16) Uani 1 1 d . . .
N19 N 0.3403(2) 0.57961(18) 0.4493(2) 0.0558(19) Uani 1 1 d . . .
C20 C 0.2859(2) 0.7506(2) 0.4571(3) 0.048(2) Uani 1 1 d . . .
N21 N 0.30422(18) 0.76561(17) 0.4954(2) 0.0471(16) Uani 1 1 d . . .
N22 N 0.3771(2) 0.88825(18) 0.4959(3) 0.060(2) Uani 1 1 d . . .
O23 O 0.45734(16) 0.75951(17) 0.3656(2) 0.0652(17) Uani 1 1 d . . .
O24 O 0.37131(19) 0.57875(17) 0.3863(2) 0.0664(17) Uani 1 1 d . . .
N25 N 0.3728(2) 0.69980(19) 0.3089(2) 0.0531(18) Uani 1 1 d . . .
N26 N 0.2012(2) 0.66865(19) 0.2873(3) 0.0577(19) Uani 1 1 d . . .
N27 N 0.5796(3) 0.5998(3) 0.4727(3) 0.078(3) Uani 1 1 d . . .
C28 C 0.3676(2) 0.7318(2) 0.3171(3) 0.054(2) Uani 1 1 d . . .
N29 N 0.3786(2) 0.6448(2) 0.8047(3) 0.066(2) Uani 1 1 d . . .
N30 N 0.3778(2) 0.5803(2) 0.5245(3) 0.064(2) Uani 1 1 d . . .
N31 N 0.4370(2) 0.7086(2) 0.3409(3) 0.0566(19) Uani 1 1 d . . .
C32 C 0.3025(2) 0.7965(2) 0.4135(3) 0.052(2) Uani 1 1 d . . .
C33 C 0.3565(2) 0.8223(2) 0.3918(3) 0.053(2) Uani 1 1 d . . .
H33 H 0.3796 0.8205 0.3819 0.064 Uiso 1 1 calc R . .
N34 N 0.3046(2) 0.63515(19) 0.6901(2) 0.0540(18) Uani 1 1 d . . .
C35 C 0.3056(2) 0.7458(2) 0.5327(3) 0.046(2) Uani 1 1 d . . .
C36 C 0.2871(2) 0.8282(2) 0.4207(3) 0.054(2) Uani 1 1 d . . .
H36 H 0.2637 0.8301 0.4296 0.065 Uiso 1 1 calc R . .
N37 N 0.47560(19) 0.76240(18) 0.5547(3) 0.0534(18) Uani 1 1 d . . .
C38 C 0.3475(3) 0.9007(2) 0.5091(4) 0.066(3) Uani 1 1 d . . .
H38 H 0.3379 0.8921 0.5345 0.079 Uiso 1 1 calc R . .
C39 C 0.3929(2) 0.8003(2) 0.5408(3) 0.051(2) Uani 1 1 d . . .
H39 H 0.3827 0.7789 0.5344 0.062 Uiso 1 1 calc R . .
N40 N 0.4066(2) 0.5789(2) 0.4565(3) 0.066(2) Uani 1 1 d . . .
C41 C 0.3363(2) 0.7929(2) 0.3986(3) 0.048(2) Uani 1 1 d . . .
H41 H 0.3456 0.7717 0.3931 0.058 Uiso 1 1 calc R . .
C42 C 0.4280(3) 0.7405(2) 0.3471(3) 0.057(2) Uani 1 1 d . . .
C43 C 0.1926(2) 0.6435(2) 0.3940(3) 0.052(2) Uani 1 1 d . . .
H43 H 0.1679 0.6469 0.3796 0.063 Uiso 1 1 calc R . .
C44 C 0.4227(3) 0.8051(2) 0.5746(3) 0.055(2) Uani 1 1 d . . .
C45 C 0.3491(3) 0.7055(2) 0.6938(3) 0.056(2) Uani 1 1 d . . .
C46 C 0.2661(3) 0.6323(2) 0.4377(3) 0.056(2) Uani 1 1 d . . .
H46 H 0.2906 0.6282 0.4525 0.068 Uiso 1 1 calc R . .
N47 N 0.3001(2) 0.6576(2) 0.7709(3) 0.075(3) Uani 1 1 d . . .
N48 N 0.6137(2) 0.6132(3) 0.3526(3) 0.087(3) Uani 1 1 d . . .
N49 N 0.39363(19) 0.75434(19) 0.3357(2) 0.0547(18) Uani 1 1 d . . .
C50 C 0.3144(3) 0.5943(2) 0.5593(3) 0.056(2) Uani 1 1 d . . .
N51 N 0.4403(2) 0.8853(2) 0.4479(3) 0.066(2) Uani 1 1 d . . .
N52 N 0.35959(19) 0.6850(2) 0.7361(2) 0.0551(18) Uani 1 1 d . . .
C53 C 0.2745(2) 0.7041(2) 0.4939(3) 0.0436(19) Uani 1 1 d . . .
N54 N 0.2009(2) 0.60252(19) 0.3340(3) 0.061(2) Uani 1 1 d . . .
N55 N 0.2435(3) 0.6119(2) 0.2576(3) 0.068(2) Uani 1 1 d . . .
C56 C 0.4075(3) 0.5794(3) 0.5023(3) 0.067(3) Uani 1 1 d . . .
C57 C 0.2151(3) 0.6207(2) 0.3772(3) 0.051(2) Uani 1 1 d . . .
C58 C 0.4405(3) 0.8361(2) 0.5836(3) 0.063(2) Uani 1 1 d . . .
H58 H 0.4622 0.8383 0.6057 0.075 Uiso 1 1 calc R . .
C59 C 0.2505(3) 0.6139(2) 0.3985(3) 0.063(3) Uani 1 1 d . . .
H59 H 0.2644 0.5970 0.3870 0.076 Uiso 1 1 calc R . .
C60 C 0.3377(3) 0.5862(3) 0.3567(3) 0.062(3) Uani 1 1 d . . .
C61 C 0.3081(2) 0.8564(2) 0.4140(3) 0.052(2) Uani 1 1 d . . .
H61 H 0.2989 0.8778 0.4192 0.062 Uiso 1 1 calc R . .
C62 C 0.3081(2) 0.6209(2) 0.6450(3) 0.051(2) Uani 1 1 d . . .
N63 N 0.3829(2) 0.6156(2) 0.7176(2) 0.0580(19) Uani 1 1 d . . .
C65 C 0.2817(3) 0.7179(2) 0.2572(3) 0.058(2) Uani 1 1 d . . .
H65 H 0.2906 0.7261 0.2311 0.069 Uiso 1 1 calc R . .
C66 C 0.4477(3) 0.6425(3) 0.3289(3) 0.061(3) Uani 1 1 d . . .
N67 N 0.5463(3) 0.5882(3) 0.3763(3) 0.078(3) Uani 1 1 d . . .
C68 C 0.3776(3) 0.8284(2) 0.5159(3) 0.061(2) Uani 1 1 d . . .
H68 H 0.3562 0.8261 0.4933 0.073 Uiso 1 1 calc R . .
C69 C 0.3456(3) 0.5803(2) 0.4960(3) 0.058(2) Uani 1 1 d . . .
C70 C 0.1715(3) 0.6852(3) 0.2933(3) 0.062(2) Uani 1 1 d . . .
H70 H 0.1726 0.7083 0.2990 0.075 Uiso 1 1 calc R . .
C71 C 0.2895(2) 0.7120(2) 0.3408(3) 0.055(2) Uani 1 1 d . . .
H71 H 0.3036 0.7161 0.3701 0.066 Uiso 1 1 calc R . .
C72 C 0.4485(3) 0.8236(2) 0.4524(3) 0.060(2) Uani 1 1 d . . .
H72 H 0.4481 0.8248 0.4843 0.072 Uiso 1 1 calc R . .
C73 C 0.2081(2) 0.6619(2) 0.4346(3) 0.049(2) Uani 1 1 d . . .
H73 H 0.1936 0.6775 0.4477 0.059 Uiso 1 1 calc R . .
C75 C 0.3428(2) 0.8532(2) 0.3996(3) 0.053(2) Uani 1 1 d . . .
N77 N 0.3648(2) 0.88270(19) 0.3944(3) 0.063(2) Uani 1 1 d . . .
C78 C 0.2818(3) 0.5693(3) 0.3074(3) 0.068(3) Uani 1 1 d . . .
H78 H 0.2647 0.5526 0.2959 0.082 Uiso 1 1 calc R . .
C79 C 0.4575(3) 0.6583(2) 0.6402(4) 0.063(3) Uani 1 1 d . . .
C80 C 0.3192(3) 0.6279(2) 0.5658(3) 0.060(2) Uani 1 1 d . . .
H80 H 0.3246 0.6415 0.5418 0.073 Uiso 1 1 calc R . .
N81 N 0.3486(2) 0.93808(19) 0.4475(3) 0.071(2) Uani 1 1 d . . .
C82 C 0.4800(2) 0.7021(2) 0.5939(3) 0.054(2) Uani 1 1 d . . .
C83 C 0.3013(2) 0.7236(2) 0.3010(3) 0.050(2) Uani 1 1 d . . .
C84 C 0.3058(3) 0.5729(2) 0.5934(3) 0.060(2) Uani 1 1 d . . .
H84 H 0.3019 0.5499 0.5876 0.072 Uiso 1 1 calc R . .
C85 C 0.4076(3) 0.6904(2) 0.3214(3) 0.057(2) Uani 1 1 d . . .
C86 C 0.3045(2) 0.7361(2) 0.6414(3) 0.053(2) Uani 1 1 d . . .
H86 H 0.2805 0.7448 0.6324 0.063 Uiso 1 1 calc R . .
C87 C 0.3015(3) 0.6269(3) 0.3078(3) 0.058(2) Uani 1 1 d . . .
H87 H 0.2980 0.6490 0.2969 0.070 Uiso 1 1 calc R . .
C88 C 0.4507(2) 0.8198(3) 0.3574(3) 0.062(3) Uani 1 1 d . . .
H88 H 0.4518 0.8182 0.3257 0.075 Uiso 1 1 calc R . .
C89 C 0.2561(2) 0.6940(2) 0.3362(3) 0.051(2) Uani 1 1 d . . .
H89 H 0.2471 0.6862 0.3625 0.061 Uiso 1 1 calc R . .
C90 C 0.3160(3) 0.6421(2) 0.6093(3) 0.060(2) Uani 1 1 d . . .
H90 H 0.3191 0.6653 0.6143 0.072 Uiso 1 1 calc R . .
C91 C 0.4098(3) 0.6305(2) 0.6925(3) 0.062(3) Uani 1 1 d . . .
C92 C 0.3030(3) 0.5867(2) 0.6372(3) 0.060(2) Uani 1 1 d . . .
H92 H 0.2976 0.5728 0.6610 0.072 Uiso 1 1 calc R . .
N93 N 0.1406(2) 0.6342(2) 0.2798(3) 0.072(2) Uani 1 1 d . . .
C94 C 0.4746(3) 0.5845(3) 0.5129(3) 0.077(3) Uani 1 1 d . . .
C95 C 0.4967(2) 0.7375(2) 0.5429(3) 0.050(2) Uani 1 1 d . . .
C96 C 0.4521(2) 0.7907(2) 0.3855(4) 0.059(2) Uani 1 1 d . . .
C97 C 0.4786(3) 0.6468(3) 0.3066(3) 0.068(3) Uani 1 1 d . . .
H97 H 0.4777 0.6617 0.2817 0.082 Uiso 1 1 calc R . .
C98 C 0.3314(2) 0.7404(2) 0.6139(3) 0.048(2) Uani 1 1 d . . .
C99 C 0.2760(3) 0.6019(2) 0.2915(3) 0.057(2) Uani 1 1 d . . .
C100 C 0.3135(2) 0.7186(2) 0.6826(3) 0.055(2) Uani 1 1 d . . .
H100 H 0.2960 0.7157 0.7024 0.066 Uiso 1 1 calc R . .
N101 N 0.3322(3) 0.5916(2) 0.7618(3) 0.078(3) Uani 1 1 d . . .
N102 N 0.5844(2) 0.6534(3) 0.4043(3) 0.079(3) Uani 1 1 d . . .
C103 C 0.2446(2) 0.6565(2) 0.4541(3) 0.049(2) Uani 1 1 d . . .
C105 C 0.2358(2) 0.6876(2) 0.2909(3) 0.053(2) Uani 1 1 d . . .
C106 C 0.5667(3) 0.6755(3) 0.4339(3) 0.073(3) Uani 1 1 d . . .
C107 C 0.5125(3) 0.6071(3) 0.3594(3) 0.065(3) Uani 1 1 d . . .
C108 C 0.2490(3) 0.7001(2) 0.2523(3) 0.062(2) Uani 1 1 d . . .
H108 H 0.2355 0.6962 0.2226 0.075 Uiso 1 1 calc R . .
N109 N 0.1845(3) 0.6331(2) 0.2039(3) 0.076(2) Uani 1 1 d . . .
N110 N 0.6437(3) 0.6146(3) 0.4495(3) 0.083(3) Uani 1 1 d . . .
C111 C 0.4190(3) 0.6855(3) 0.8489(4) 0.079(3) Uani 1 1 d . . .
H111 H 0.4283 0.7074 0.8519 0.094 Uiso 1 1 calc R . .
N112 N 0.4274(2) 0.9401(2) 0.4870(3) 0.075(2) Uani 1 1 d . . .
C113 C 0.3123(3) 0.5611(3) 0.3397(3) 0.064(3) Uani 1 1 d . . .
H113 H 0.3160 0.5389 0.3502 0.077 Uiso 1 1 calc R . .
C114 C 0.3918(3) 0.9196(3) 0.3474(4) 0.080(3) Uani 1 1 d . . .
C115 C 0.3939(2) 0.8597(2) 0.5243(3) 0.056(2) Uani 1 1 d . . .
C116 C 0.4485(3) 0.6205(3) 0.3652(3) 0.075(3) Uani 1 1 d . . .
H116 H 0.4276 0.6179 0.3797 0.090 Uiso 1 1 calc R . .
C117 C 0.4515(2) 0.7929(2) 0.4325(3) 0.059(2) Uani 1 1 d . . .
H117 H 0.4531 0.7734 0.4506 0.071 Uiso 1 1 calc R . .
C118 C 0.5328(2) 0.7211(2) 0.4850(3) 0.056(2) Uani 1 1 d . . .
C120 C 0.5107(3) 0.6285(3) 0.3223(3) 0.071(3) Uani 1 1 d . . .
H120 H 0.5314 0.6309 0.3074 0.086 Uiso 1 1 calc R . .
C121 C 0.4385(2) 0.6503(2) 0.7141(3) 0.058(2) Uani 1 1 d . . .
H121 H 0.4415 0.6542 0.7461 0.070 Uiso 1 1 calc R . .
C122 C 0.3724(3) 0.5790(2) 0.4328(3) 0.060(2) Uani 1 1 d . . .
C123 C 0.4692(3) 0.8986(3) 0.4743(4) 0.086(3) Uani 1 1 d . . .
H123 H 0.4926 0.8883 0.4785 0.103 Uiso 1 1 calc R . .
C124 C 0.4300(3) 0.6381(2) 0.6186(3) 0.063(3) Uani 1 1 d . . .
H124 H 0.4276 0.6343 0.5867 0.076 Uiso 1 1 calc R . .
C126 C 0.2719(3) 0.6465(3) 0.6944(3) 0.067(3) Uani 1 1 d . . .
H126 H 0.2521 0.6460 0.6695 0.081 Uiso 1 1 calc R . .
N127 N 0.4060(2) 0.9345(2) 0.3879(4) 0.083(3) Uani 1 1 d . . .
C128 C 0.4461(2) 0.8533(2) 0.4265(3) 0.056(2) Uani 1 1 d . . .
C129 C 0.1371(3) 0.6673(3) 0.2909(3) 0.061(2) Uani 1 1 d . . .
N130 N 0.1790(3) 0.5727(2) 0.2559(3) 0.085(3) Uani 1 1 d . . .
C131 C 0.3300(3) 0.9289(2) 0.4816(4) 0.073(3) Uani 1 1 d . . .
N132 N 0.6052(3) 0.5557(3) 0.4117(3) 0.089(3) Uani 1 1 d . . .
C133 C 0.4053(3) 0.6230(2) 0.6435(3) 0.060(2) Uani 1 1 d . . .
H133 H 0.3865 0.6085 0.6293 0.072 Uiso 1 1 calc R . .
C134 C 0.2154(3) 0.6279(3) 0.1828(3) 0.071(3) Uani 1 1 d . . .
C136 C 0.3322(3) 0.6184(3) 0.3405(3) 0.063(3) Uani 1 1 d . . .
H136 H 0.3496 0.6350 0.3518 0.075 Uiso 1 1 calc R . .
C137 C 0.5434(3) 0.5943(3) 0.4851(3) 0.066(3) Uani 1 1 d . . .
C138 C 0.5129(3) 0.7075(3) 0.4461(4) 0.078(3) Uani 1 1 d . . .
H138 H 0.4880 0.7139 0.4369 0.094 Uiso 1 1 calc R . .
C140 C 0.4475(3) 0.8514(3) 0.3791(4) 0.067(3) Uani 1 1 d . . .
H140 H 0.4464 0.8711 0.3615 0.080 Uiso 1 1 calc R . .
C141 C 0.3820(3) 0.6980(3) 0.7699(3) 0.067(3) Uani 1 1 d . . .
H141 H 0.3900 0.7203 0.7690 0.080 Uiso 1 1 calc R . .
C142 C 0.3755(3) 0.7115(3) 0.6661(4) 0.065(3) Uani 1 1 d . . .
H142 H 0.3999 0.7038 0.6752 0.078 Uiso 1 1 calc R . .
C143 C 0.4629(3) 0.6644(2) 0.6883(3) 0.060(2) Uani 1 1 d . . .
H143 H 0.4827 0.6779 0.7025 0.072 Uiso 1 1 calc R . .
C144 C 0.2671(3) 0.6601(3) 0.7392(3) 0.067(3) Uani 1 1 d . . .
C145 C 0.3946(3) 0.6758(3) 0.8108(3) 0.067(3) Uani 1 1 d . . .
C147 C 0.4244(3) 0.8636(2) 0.5583(3) 0.063(2) Uani 1 1 d . . .
H147 H 0.4345 0.8850 0.5647 0.076 Uiso 1 1 calc R . .
C148 C 0.3662(3) 0.7288(2) 0.6250(3) 0.059(2) Uani 1 1 d . . .
H148 H 0.3838 0.7324 0.6055 0.071 Uiso 1 1 calc R . .
C151 C 0.6415(4) 0.6006(5) 0.2846(4) 0.120(6) Uani 1 1 d . . .
H151 H 0.6498 0.5845 0.2653 0.144 Uiso 1 1 calc R . .
C152 C 0.5289(3) 0.6839(3) 0.4192(4) 0.087(4) Uani 1 1 d . . .
H152 H 0.5150 0.6743 0.3927 0.104 Uiso 1 1 calc R . .
C153 C 0.5272(4) 0.5628(4) 0.4833(4) 0.106(5) Uani 1 1 d . . .
H153 H 0.5397 0.5449 0.4722 0.128 Uiso 1 1 calc R . .
C154 C 0.4935(3) 0.5566(3) 0.4972(4) 0.092(4) Uani 1 1 d . . .
H154 H 0.4834 0.5349 0.4964 0.111 Uiso 1 1 calc R . .
C155 C 0.1042(3) 0.6801(3) 0.2994(4) 0.076(3) Uani 1 1 d . . .
H155 H 0.1024 0.7030 0.3060 0.091 Uiso 1 1 calc R . .
C157 C 0.6281(3) 0.5909(4) 0.3255(4) 0.099(4) Uani 1 1 d . . .
H157 H 0.6293 0.5682 0.3340 0.119 Uiso 1 1 calc R . .
C158 C 0.6119(3) 0.6473(3) 0.3391(4) 0.092(4) Uani 1 1 d . . .
C159 C 0.4633(3) 0.9300(3) 0.4965(4) 0.074(3) Uani 1 1 d . . .
C160 C 0.3833(3) 0.5828(3) 0.7216(3) 0.074(3) Uani 1 1 d . . .
H160 H 0.4005 0.5692 0.7097 0.088 Uiso 1 1 calc R . .
C162 C 0.3683(3) 0.8910(3) 0.3523(4) 0.071(3) Uani 1 1 d . . .
H162 H 0.3562 0.8791 0.3265 0.085 Uiso 1 1 calc R . .
C163 C 0.4298(3) 0.6614(3) 0.8837(4) 0.083(3) Uani 1 1 d . . .
H163 H 0.4464 0.6671 0.9105 0.100 Uiso 1 1 calc R . .
C164 C 0.4902(3) 0.6162(3) 0.5152(4) 0.076(3) Uani 1 1 d . . .
H164 H 0.4781 0.6347 0.5257 0.091 Uiso 1 1 calc R . .
C165 C 0.2475(3) 0.6166(3) 0.2159(3) 0.071(3) Uani 1 1 d . . .
H165 H 0.2705 0.6129 0.2066 0.085 Uiso 1 1 calc R . .
C166 C 0.6076(3) 0.6028(4) 0.5070(4) 0.094(4) Uani 1 1 d . . .
H166 H 0.6040 0.6005 0.5379 0.112 Uiso 1 1 calc R . .
C167 C 0.1525(3) 0.6453(3) 0.1777(4) 0.084(3) Uani 1 1 d . . .
H167 H 0.1313 0.6491 0.1913 0.101 Uiso 1 1 calc R . .
C169 C 0.1959(3) 0.5704(3) 0.3375(4) 0.078(3) Uani 1 1 d . . .
H169 H 0.2003 0.5591 0.3660 0.094 Uiso 1 1 calc R . .
C170 C 0.5863(3) 0.6879(3) 0.4740(4) 0.078(3) Uani 1 1 d . . .
H170 H 0.6109 0.6810 0.4841 0.094 Uiso 1 1 calc R . .
C171 C 0.5956(3) 0.6678(4) 0.3694(4) 0.095(4) Uani 1 1 d . . .
H171 H 0.5929 0.6909 0.3645 0.114 Uiso 1 1 calc R . .
C172 C 0.5696(3) 0.7111(3) 0.5004(4) 0.075(3) Uani 1 1 d . . .
H172 H 0.5830 0.7198 0.5280 0.090 Uiso 1 1 calc R . .
C173 C 0.6764(3) 0.6231(4) 0.4366(4) 0.103(5) Uani 1 1 d . . .
H173 H 0.6768 0.6269 0.4051 0.123 Uiso 1 1 calc R . .
C174 C 0.4176(3) 0.9693(3) 0.5063(4) 0.087(4) Uani 1 1 d . . .
H174 H 0.3930 0.9770 0.4996 0.104 Uiso 1 1 calc R . .
C175 C 0.3904(3) 0.6219(3) 0.8377(3) 0.081(3) Uani 1 1 d . . .
H175 H 0.3814 0.5999 0.8337 0.097 Uiso 1 1 calc R . .
C177 C 0.6256(4) 0.6580(4) 0.2994(4) 0.107(5) Uani 1 1 d . . .
H177 H 0.6233 0.6806 0.2907 0.129 Uiso 1 1 calc R . .
C178 C 0.2990(4) 0.6721(3) 0.8130(4) 0.094(4) Uani 1 1 d . . .
H178 H 0.3206 0.6720 0.8354 0.113 Uiso 1 1 calc R . .
C179 C 0.3334(4) 0.9640(3) 0.4196(5) 0.090(4) Uani 1 1 d . . .
H179 H 0.3453 0.9705 0.3950 0.108 Uiso 1 1 calc R . .
C181 C 0.5241(3) 0.6195(3) 0.5014(4) 0.080(3) Uani 1 1 d . . .
H181 H 0.5350 0.6409 0.5034 0.096 Uiso 1 1 calc R . .
C184 C 0.6421(4) 0.6361(4) 0.2733(4) 0.110(5) Uani 1 1 d . . .
H184 H 0.6534 0.6437 0.2488 0.131 Uiso 1 1 calc R . .
C185 C 0.6438(4) 0.6097(4) 0.4959(4) 0.095(4) Uani 1 1 d . . .
C186 C 0.3541(3) 0.5686(3) 0.7469(4) 0.076(3) Uani 1 1 d . . .
C188 C 0.0727(3) 0.6590(4) 0.2983(4) 0.094(4) Uani 1 1 d . . .
H188 H 0.0506 0.6674 0.3066 0.113 Uiso 1 1 calc R . .
C189 C 0.1093(4) 0.6146(3) 0.2772(4) 0.099(4) Uani 1 1 d . . .
H189 H 0.1108 0.5918 0.2696 0.118 Uiso 1 1 calc R . .
C190 C 0.4156(3) 0.6298(4) 0.8777(3) 0.093(4) Uani 1 1 d . . .
H190 H 0.4228 0.6134 0.9004 0.111 Uiso 1 1 calc R . .
C192 C 0.4815(3) 0.6016(3) 0.3805(4) 0.092(4) Uani 1 1 d . . .
H192 H 0.4824 0.5858 0.4044 0.110 Uiso 1 1 calc R . .
C194 C 0.5439(3) 0.5565(3) 0.3697(4) 0.086(3) Uani 1 1 d . . .
H194 H 0.5223 0.5466 0.3534 0.103 Uiso 1 1 calc R . .
C195 C 0.2352(4) 0.6752(4) 0.7477(4) 0.098(4) Uani 1 1 d . . .
H195 H 0.2139 0.6756 0.7248 0.118 Uiso 1 1 calc R . .
C197 C 0.6766(4) 0.6120(4) 0.5285(5) 0.116(5) Uani 1 1 d . . .
H197 H 0.6766 0.6072 0.5599 0.139 Uiso 1 1 calc R . .
C198 C 0.3982(4) 0.9321(3) 0.3052(5) 0.104(4) Uani 1 1 d . . .
H198 H 0.3881 0.9211 0.2776 0.125 Uiso 1 1 calc R . .
C199 C 0.2152(4) 0.6350(4) 0.1360(4) 0.105(4) Uani 1 1 d . . .
H199 H 0.2364 0.6319 0.1222 0.126 Uiso 1 1 calc R . .
C201 C 0.3051(4) 0.5804(4) 0.7845(4) 0.107(5) Uani 1 1 d . . .
H201 H 0.2883 0.5958 0.7938 0.128 Uiso 1 1 calc R . .
C202 C 0.4458(4) 0.9888(3) 0.5377(5) 0.107(5) Uani 1 1 d . . .
H202 H 0.4390 1.0086 0.5517 0.129 Uiso 1 1 calc R . .
C203 C 0.7087(4) 0.6264(4) 0.4670(5) 0.119(6) Uani 1 1 d . . .
H203 H 0.7306 0.6320 0.4560 0.143 Uiso 1 1 calc R . .
C204 C 0.1657(4) 0.5586(3) 0.2146(4) 0.103(4) Uani 1 1 d . . .
H204 H 0.1621 0.5723 0.1882 0.124 Uiso 1 1 calc R . .
C205 C 0.4900(4) 0.9474(4) 0.5270(5) 0.103(4) Uani 1 1 d . . .
H205 H 0.5142 0.9389 0.5351 0.123 Uiso 1 1 calc R . .
C206 C 0.4342(5) 0.9753(4) 0.3428(6) 0.132(6) Uani 1 1 d . . .
H206 H 0.4491 0.9944 0.3417 0.158 Uiso 1 1 calc R . .
C207 C 0.0750(3) 0.6275(4) 0.2855(5) 0.100(4) Uani 1 1 d . . .
H207 H 0.0538 0.6138 0.2820 0.120 Uiso 1 1 calc R . .
C209 C 0.6384(6) 0.5040(5) 0.4307(5) 0.142(8) Uani 1 1 d . . .
H209 H 0.6596 0.4933 0.4466 0.171 Uiso 1 1 calc R . .
C210 C 0.1828(4) 0.5532(3) 0.2937(5) 0.102(4) Uani 1 1 d . . .
C212 C 0.5762(5) 0.5367(4) 0.3888(5) 0.114(6) Uani 1 1 d . . .
C213 C 0.2669(4) 0.6869(4) 0.8238(5) 0.121(5) Uani 1 1 d . . .
H213 H 0.2673 0.6948 0.8541 0.145 Uiso 1 1 calc R . .
C219 C 0.4271(4) 0.9619(3) 0.3864(6) 0.111(5) Uani 1 1 d . . .
H219 H 0.4375 0.9726 0.4141 0.133 Uiso 1 1 calc R . .
C227 C 0.4184(5) 0.9591(4) 0.3036(6) 0.131(6) Uani 1 1 d . . .
H227 H 0.4221 0.9674 0.2748 0.157 Uiso 1 1 calc R . .
C228 C 0.6092(6) 0.4840(5) 0.4056(5) 0.130(7) Uani 1 1 d . . .
H228 H 0.6113 0.4607 0.4034 0.156 Uiso 1 1 calc R . .
C229 C 0.2347(4) 0.6905(4) 0.7921(5) 0.111(5) Uani 1 1 d . . .
H229 H 0.2139 0.7021 0.7989 0.134 Uiso 1 1 calc R . .
C231 C 0.4802(4) 0.9781(4) 0.5457(6) 0.112(5) Uani 1 1 d . . .
H231 H 0.4985 0.9910 0.5640 0.135 Uiso 1 1 calc R . .
C232 C 0.5765(4) 0.5018(4) 0.3839(5) 0.116(5) Uani 1 1 d . . .
H232 H 0.5562 0.4904 0.3671 0.139 Uiso 1 1 calc R . .
C238 C 0.1573(6) 0.5255(4) 0.2096(6) 0.155(8) Uani 1 1 d . . .
H238 H 0.1494 0.5166 0.1799 0.187 Uiso 1 1 calc R . .
C252 C 0.7097(4) 0.6217(5) 0.5126(5) 0.127(6) Uani 1 1 d . . .
H252 H 0.7319 0.6248 0.5335 0.152 Uiso 1 1 calc R . .
C259 C 0.1814(5) 0.6471(4) 0.1105(4) 0.116(5) Uani 1 1 d . . .
H259 H 0.1799 0.6516 0.0788 0.139 Uiso 1 1 calc R . .
C276 C 0.1515(4) 0.6521(4) 0.1308(5) 0.098(4) Uani 1 1 d . . .
H276 H 0.1295 0.6604 0.1132 0.117 Uiso 1 1 calc R . .
S2 S 0.37077(17) 0.68332(15) 0.4488(2) 0.0565(14) Uiso 0.40 1 d P A 1
S3 S 0.38802(18) 0.71015(16) 0.4685(2) 0.0379(14) Uiso 0.30 1 d P B 2
O7 O 0.3905(3) 0.7186(3) 0.5232(4) 0.14(3) Uiso 0.30 1 d P C 3
S9 S 0.2741(3) 0.7097(3) 0.1182(4) 0.261(3) Uiso 1 1 d D . .
O2 O 0.3609(3) 0.7156(3) 0.4234(4) 0.19(2) Uiso 0.70 1 d P A 1
O3 O 0.3937(3) 0.6580(3) 0.4231(4) 0.11(5) Uiso 0.40 1 d P A 1
O5 O 0.4309(3) 0.7158(3) 0.4763(5) 0.102(3) Uiso 0.30 1 d P B 2
O17 O 0.3493(2) 0.66105(19) 0.4732(3) 0.08(3) Uiso 0.70 1 d P A 1
O30 O 0.2450(5) 0.7261(5) 0.1456(7) 0.261(3) Uiso 1 1 d D . .
O36 O 0.2948(6) 0.6757(6) 0.1422(7) 0.261(3) Uiso 1 1 d . . .
O15 O 0.2502(6) 0.7014(5) 0.0685(8) 0.261(3) Uiso 1 1 d D . .
C1 C 0.3127(6) 0.7313(6) 0.1193(8) 0.261(3) Uiso 1 1 d D . .
F24 F 0.3330(5) 0.7133(4) 0.0924(5) 0.261(3) Uiso 1 1 d D . .
C26 C 0.6365(4) 0.5388(4) 0.4324(4) 0.105(5) Uani 1 1 d . . .
H26 H 0.6569 0.5509 0.4479 0.126 Uiso 1 1 calc R . .
F28 F 0.3298(5) 0.7379(4) 0.1593(5) 0.261(3) Uiso 1 1 d D . .
C2 C 0.2975(3) 0.9443(3) 0.4913(5) 0.087(3) Uani 1 1 d . . .
H2 H 0.2861 0.9371 0.5160 0.104 Uiso 1 1 calc R . .
C3 C 0.3526(4) 0.5329(3) 0.7545(5) 0.108(5) Uani 1 1 d . . .
H3 H 0.3689 0.5176 0.7439 0.130 Uiso 1 1 calc R . .
C4 C 0.2824(4) 0.9712(3) 0.4620(7) 0.116(6) Uani 1 1 d . . .
H4 H 0.2605 0.9822 0.4661 0.139 Uiso 1 1 calc R . .
C6 C 0.3260(6) 0.5239(4) 0.7781(7) 0.151(7) Uani 1 1 d . . .
H6 H 0.3235 0.5011 0.7842 0.181 Uiso 1 1 calc R . .
C34 C 0.3017(6) 0.5462(5) 0.7943(6) 0.133(6) Uani 1 1 d . . .
H34 H 0.2836 0.5386 0.8112 0.160 Uiso 1 1 calc R . .
C7 C 0.1745(7) 0.5184(3) 0.2903(6) 0.172(9) Uani 1 1 d . . .
H7 H 0.1789 0.5052 0.3171 0.206 Uiso 1 1 calc R . .
C8 C 0.3025(5) 0.9806(4) 0.4258(6) 0.110(5) Uani 1 1 d . . .
H8 H 0.2939 0.9986 0.4062 0.131 Uiso 1 1 calc R . .
O18 O 0.4219(4) 0.6705(3) 0.5198(4) 0.116(4) Uiso 0.30 1 d P C 3
C9 C 0.3869(6) 0.6647(5) 0.4654(7) 0.024(4) Uiso 0.30 1 d P B 2
S1 S 0.26614(16) 0.44985(14) 0.62276(19) 0.1087(15) Uiso 0.75 1 d P D 1
O19 O 0.2873(2) 0.4200(2) 0.6328(3) 0.102(3) Uiso 1 1 d . . .
S10 S 0.6115(3) 0.9489(3) 0.5680(4) 0.145(3) Uiso 0.50 1 d PD . .
S5 S 0.3829(4) 0.4763(3) 0.4138(5) 0.326(4) Uiso 1 1 d D . .
F11 F 0.3245(2) 0.48218(19) 0.6670(3) 0.135(7) Uiso 0.75 1 d P D 1
S6 S 0.2437(5) 0.4878(4) 0.3983(6) 0.416(6) Uiso 1 1 d D . .
O16 O 0.2743(3) 0.4705(3) 0.5828(4) 0.127(3) Uiso 1 1 d . . .
F8 F 0.2678(3) 0.5087(3) 0.6639(4) 0.153(3) Uiso 1 1 d . . .
O1A O 0.2278(3) 0.4454(3) 0.6244(5) 0.095(4) Uiso 0.75 1 d P D 1
C13 C 0.2876(3) 0.4781(3) 0.6691(4) 0.039(2) Uiso 0.75 1 d P D 1
F14 F 0.2800(3) 0.4636(3) 0.7095(4) 0.177(4) Uiso 1 1 d . . .
S12 S 0.5568(3) 0.9241(3) 0.6629(4) 0.175(4) Uiso 0.50 1 d PD . .
S1A S 0.3861(3) 0.6857(3) 0.4969(4) 0.087(3) Uiso 0.30 1 d P C 3
O1B O 0.3712(5) 0.4427(4) 0.4007(7) 0.326(4) Uiso 1 1 d D . .
O1C O 0.3951(5) 0.4837(5) 0.4634(5) 0.326(4) Uiso 1 1 d D . .
O20 O 0.3563(5) 0.5025(5) 0.3906(7) 0.326(4) Uiso 1 1 d D . .
C23 C 0.1605(8) 0.5039(4) 0.2499(6) 0.203(12) Uani 1 1 d . . .
H23 H 0.1532 0.4813 0.2478 0.243 Uiso 1 1 calc R . .
F27 F 0.4091(5) 0.6516(5) 0.5006(7) 0.070(5) Uiso 0.30 1 d P B 2
F31 F 0.4157(5) 0.4772(5) 0.3430(6) 0.326(4) Uiso 1 1 d D . .
F32 F 0.4499(5) 0.4611(5) 0.4062(7) 0.326(4) Uiso 1 1 d D . .
O1D O 0.5817(4) 0.8973(5) 0.6608(7) 0.155(8) Uiso 0.50 1 d PD . .
O1E O 0.5493(5) 0.9501(4) 0.6283(7) 0.164(9) Uiso 0.50 1 d PD . .
F36 F 0.4368(5) 0.5127(4) 0.3966(7) 0.326(4) Uiso 1 1 d D . .
O1F O 0.5774(5) 0.9639(5) 0.5732(7) 0.144(8) Uiso 0.50 1 d PD . .
N1 N 0.3562(9) 0.8469(8) 0.2505(11) 0.154(11) Uiso 0.50 1 d PD . .
C10 C 0.4188(9) 0.5368(9) 0.2986(12) 0.141(12) Uiso 0.50 1 d PD . .
H10A H 0.4118 0.5146 0.2868 0.211 Uiso 0.50 1 calc PR . .
H10B H 0.3966 0.5501 0.2988 0.211 Uiso 0.50 1 calc PR . .
H10C H 0.4325 0.5350 0.3298 0.211 Uiso 0.50 1 calc PR . .
O1G O 0.2529(7) 0.5013(7) 0.3554(6) 0.416(6) Uiso 1 1 d D . .
F19 F 0.5102(5) 0.8770(5) 0.6785(7) 0.210(10) Uiso 0.50 1 d PD . .
C11 C 0.3712(9) 0.8231(7) 0.2435(11) 0.124(10) Uiso 0.50 1 d PD . .
N23 N 0.4561(7) 0.5690(6) 0.2453(9) 0.119(8) Uiso 0.50 1 d PD . .
F1 F 0.4832(5) 0.9221(5) 0.6518(8) 0.245(13) Uiso 0.50 1 d PD . .
C12 C 0.4417(10) 0.5526(9) 0.2695(12) 0.140(12) Uiso 0.50 1 d PD . .
O37 O 0.5553(6) 0.9365(5) 0.7103(6) 0.200(12) Uiso 0.50 1 d PD . .
F39 F 0.5081(5) 0.8895(5) 0.6071(6) 0.195(9) Uiso 0.50 1 d PD . .
C14 C 0.3820(9) 0.7929(7) 0.2244(11) 0.123(10) Uiso 0.50 1 d PD . .
H14A H 0.3838 0.7963 0.1922 0.185 Uiso 0.50 1 calc PR . .
H14B H 0.3637 0.7757 0.2269 0.185 Uiso 0.50 1 calc PR . .
H14C H 0.4060 0.7859 0.2411 0.185 Uiso 0.50 1 calc PR . .
F2 F 0.2977(4) 0.7579(4) 0.0961(5) 0.261(3) Uiso 1 1 d D . .
F1B F 0.2815(6) 0.4725(6) 0.4779(7) 0.416(6) Uiso 1 1 d D . .
O1I O 0.2168(5) 0.5064(6) 0.4197(8) 0.416(6) Uiso 1 1 d D . .
S1G S 0.2900(4) 0.4683(4) 0.6410(6) 0.101(4) Uiso 0.25 1 d P D 2
N1H N 0.6631(5) 0.6895(4) 0.5696(6) 0.072(4) Uiso 0.50 1 d PD . .
N1J N 0.2847(5) 0.9240(5) 0.3106(6) 0.084(5) Uiso 0.50 1 d PD . .
O1K O 0.3740(6) 0.9274(6) 0.6095(7) 0.112(6) Uiso 0.50 1 d P E 1
S1M S 0.5646(4) 0.7847(4) 0.6764(5) 0.216(4) Uiso 0.50 1 d PD . .
C1N C 0.3427(6) 0.7635(6) 0.8256(7) 0.077(6) Uiso 0.50 1 d PD . .
C1O C 0.5433(6) 0.7290(6) 0.2894(8) 0.079(6) Uiso 0.50 1 d PD . .
N1P N 0.5599(6) 0.7123(6) 0.2718(8) 0.104(7) Uiso 0.50 1 d PD . .
F1Q F 0.5000 0.4084(6) 0.2500 0.294(5) Uiso 1 2 d SD . .
C1B C 0.2980(9) 0.9158(8) 0.2251(8) 0.122(10) Uiso 0.50 1 d PD . .
H1BA H 0.2863 0.9351 0.2087 0.183 Uiso 0.50 1 calc PR . .
H1BB H 0.2870 0.8955 0.2106 0.183 Uiso 0.50 1 calc PR . .
H1BC H 0.3244 0.9160 0.2240 0.183 Uiso 0.50 1 calc PR . .
C1S C 0.2920(9) 0.9169(8) 0.2753(8) 0.115(9) Uiso 0.50 1 d PD . .
O1J O 0.2340(6) 0.4511(5) 0.3927(8) 0.416(6) Uiso 1 1 d D . .
F35 F 0.2959(6) 0.5175(5) 0.4461(8) 0.416(6) Uiso 1 1 d D . .
O1H O 0.5000 0.8461(12) 0.2500 0.202(17) Uiso 0.50 2 d SP . .
F4 F 0.5275(7) 0.4256(7) 0.3181(8) 0.294(5) Uiso 0.50 1 d PD . .
C1D C 0.3423(8) 0.7585(7) 0.8739(8) 0.111(9) Uiso 0.50 1 d PD . .
H1DA H 0.3355 0.7355 0.8791 0.166 Uiso 0.50 1 calc PR . .
H1DB H 0.3245 0.7735 0.8841 0.166 Uiso 0.50 1 calc PR . .
H1DC H 0.3669 0.7630 0.8913 0.166 Uiso 0.50 1 calc PR . .
N7 N 0.3432(9) 0.7702(8) 0.7880(9) 0.150(10) Uiso 0.50 1 d PD . .
O27 O 0.6374(7) 0.9381(7) 0.6059(8) 0.285(19) Uiso 0.50 1 d PD . .
S1L S 0.5000 0.4719(4) 0.2500 0.294(5) Uiso 1 2 d SD . .
F1M F 0.5335(6) 0.7338(5) 0.7116(8) 0.216(4) Uiso 0.50 1 d PD . .
O1N O 0.5200(6) 0.9373(5) 0.4133(8) 0.126(7) Uiso 0.50 1 d P F 1
F1U F 0.4707(7) 0.4201(5) 0.3062(8) 0.294(5) Uiso 0.50 1 d PD . .
C1A C 0.4059(6) 0.6996(5) 0.4926(6) 0.037(4) Uiso 0.40 1 d P A 1
F6 F 0.4229(7) 0.7194(6) 0.4477(9) 0.096(7) Uiso 0.30 1 d P C 3
F5 F 0.2304(8) 0.4564(8) 0.6473(12) 0.096(9) Uiso 0.25 1 d P D 2
C29 C 0.3958(10) 0.6981(9) 0.4444(12) 0.062(8) Uiso 0.30 1 d P C 3
O1L O 0.4958(6) 0.4915(6) 0.2982(7) 0.294(5) Uiso 0.50 1 d PD . .
C1P C 0.4982(8) 0.4338(6) 0.2827(8) 0.294(5) Uiso 0.50 1 d PD . .
C1Y C 0.6831(6) 0.7028(6) 0.5512(8) 0.084(6) Uiso 0.50 1 d PD . .
C1Z C 0.7060(10) 0.7204(10) 0.5215(13) 0.169(15) Uiso 0.50 1 d PD . .
H1ZA H 0.6971 0.7150 0.4894 0.254 Uiso 0.50 1 calc PR . .
H1ZB H 0.7317 0.7134 0.5297 0.254 Uiso 0.50 1 calc PR . .
H1ZC H 0.7043 0.7444 0.5260 0.254 Uiso 0.50 1 calc PR . .
C22 C 0.534(2) 0.7455(17) 0.3315(16) 0.31(3) Uiso 0.50 1 d PD . .
H22A H 0.5133 0.7602 0.3231 0.467 Uiso 0.50 1 calc PR . .
H22B H 0.5557 0.7584 0.3460 0.467 Uiso 0.50 1 calc PR . .
H22C H 0.5286 0.7286 0.3529 0.467 Uiso 0.50 1 calc PR . .
N1M N 0.5417(8) 0.8256(7) 0.5435(9) 0.125(8) Uiso 0.50 1 d PD . .
O1O O 0.2555(7) 0.6089(6) 0.8688(9) 0.155(8) Uiso 0.50 1 d P . .
F1P F 0.5371(6) 0.7781(6) 0.7524(6) 0.216(4) Uiso 0.50 1 d PD . .
C1W C 0.5988(8) 0.9151(6) 0.5344(9) 0.191(18) Uiso 0.50 1 d PD . .
F9 F 0.6268(8) 0.8957(6) 0.5227(10) 0.305(18) Uiso 0.50 1 d PD . .
F13 F 0.5803(9) 0.8924(6) 0.5570(11) 0.43(3) Uiso 0.50 1 d PD . .
F7 F 0.5757(8) 0.9190(7) 0.4930(8) 0.296(17) Uiso 0.50 1 d PD . .
C24 C 0.2492(14) 0.4777(13) 0.6694(17) 0.085(13) Uiso 0.25 1 d P D 2
O1Q O 0.6009(5) 0.7740(6) 0.7040(8) 0.216(4) Uiso 0.50 1 d PD . .
O2A O 0.5604(6) 0.8203(4) 0.6774(8) 0.216(4) Uiso 0.50 1 d PD . .
O32 O 0.6307(8) 0.9681(6) 0.5331(9) 0.31(2) Uiso 0.50 1 d PD . .
O1R O 0.5245(5) 0.9341(5) 0.3795(7) 0.107(5) Uiso 0.50 1 d P G 2
F10 F 0.3125(5) 0.4711(6) 0.4223(8) 0.416(6) Uiso 1 1 d D . .
O1S O 0.3732(7) 0.7161(5) 0.5131(7) 0.046(5) Uiso 0.30 1 d P B 2
F12 F 0.4006(7) 0.6755(8) 0.4122(9) 0.095(7) Uiso 0.30 1 d P C 3
O1M O 0.3840(10) 0.9475(10) 0.6153(13) 0.217(15) Uiso 0.50 1 d P H 2
O1T O 0.5589(7) 0.7677(6) 0.6316(6) 0.216(4) Uiso 0.50 1 d PD . .
C1K C 0.5343(7) 0.7675(6) 0.7074(8) 0.216(4) Uiso 0.50 1 d PD . .
F3 F 0.4997(5) 0.7764(5) 0.6888(7) 0.216(4) Uiso 0.50 1 d PD . .
C1H C 0.6080(9) 0.8046(11) 0.5354(15) 0.180(16) Uiso 0.50 1 d PD . .
H1HA H 0.6097 0.7978 0.5041 0.271 Uiso 0.50 1 calc PR . .
H1HB H 0.6132 0.7856 0.5560 0.271 Uiso 0.50 1 calc PR . .
H1HC H 0.6259 0.8222 0.5450 0.271 Uiso 0.50 1 calc PR . .
C1L C 0.5707(9) 0.8169(11) 0.5371(15) 0.170(15) Uiso 0.50 1 d PD . .
O1U O 0.4545(4) 0.4695(4) 0.2358(7) 0.294(5) Uiso 1 1 d D . .
C1E C 0.5161(5) 0.9031(6) 0.6492(8) 0.133(11) Uiso 0.50 1 d PD . .
C1F C 0.4215(6) 0.4816(6) 0.3895(8) 0.326(4) Uiso 1 1 d D . .
C1G C 0.2841(7) 0.4867(6) 0.4374(8) 0.416(6) Uiso 1 1 d D . .
O1V O 0.3245(2) 0.48218(19) 0.6670(3) 0.034(8) Uiso 0.25 1 d P D 2
F1Y F 0.3493(2) 0.66105(19) 0.4732(3) 0.10(7) Uiso 0.30 1 d P B 2
F15 F 0.3905(3) 0.7186(3) 0.5232(4) 0.057(7) Uiso 0.40 1 d P A 1
F1Z F 0.4309(3) 0.7158(3) 0.4763(5) 0.102(3) Uiso 0.40 1 d P A 1
F16 F 0.4219(4) 0.6705(3) 0.5198(4) 0.116(4) Uiso 0.40 1 d P A 1
F17 F 0.3609(3) 0.7156(3) 0.4234(4) 0.100(17) Uiso 0.30 1 d P C 3
F1X F 0.3937(3) 0.6580(3) 0.4231(4) 0.08(4) Uiso 0.30 1 d P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N29 Fe1 N63 90.0(3) . .
N34 Fe1 N29 174.5(3) . .
N34 Fe1 N47 80.8(3) . .
N34 Fe1 N52 97.9(3) . .
N34 Fe1 N63 95.3(3) . .
N34 Fe1 N101 89.6(3) . .
N47 Fe1 N29 93.9(3) . .
N47 Fe1 N52 88.3(3) . .
N47 Fe1 N63 174.6(3) . .
N52 Fe1 N29 80.4(3) . .
N52 Fe1 N63 96.1(3) . .
N101 Fe1 N29 92.3(4) . .
N101 Fe1 N47 94.5(4) . .
N101 Fe1 N52 172.4(4) . .
N101 Fe1 N63 81.6(4) . .
N26 Fe2 N55 95.3(3) . .
N26 Fe2 N93 80.5(3) . .
N26 Fe2 N109 89.8(3) . .
N26 Fe2 N130 175.6(4) . .
N54 Fe2 N26 97.3(3) . .
N54 Fe2 N55 95.5(3) . .
N54 Fe2 N93 89.1(3) . .
N54 Fe2 N109 172.2(3) . .
N54 Fe2 N130 81.0(4) . .
N93 Fe2 N55 174.2(4) . .
N109 Fe2 N55 80.7(4) . .
N109 Fe2 N93 95.2(4) . .
N109 Fe2 N130 92.1(4) . .
N130 Fe2 N55 89.0(4) . .
N130 Fe2 N93 95.3(4) . .
N22 Fe3 N51 94.9(3) . .
N22 Fe3 N77 96.1(3) . .
N22 Fe3 N81 80.9(4) . .
N22 Fe3 N112 90.7(3) . .
N22 Fe3 N127 175.0(3) . .
N51 Fe3 N77 95.4(3) . .
N51 Fe3 N81 173.2(4) . .
N51 Fe3 N112 80.3(4) . .
N51 Fe3 N127 89.2(4) . .
N77 Fe3 N127 80.6(4) . .
N81 Fe3 N77 90.3(3) . .
N81 Fe3 N127 95.3(4) . .
N112 Fe3 N77 172.3(4) . .
N112 Fe3 N81 94.5(4) . .
N112 Fe3 N127 92.9(4) . .
N27 Fe4 N48 173.2(5) . .
N27 Fe4 N67 95.0(4) . .
N27 Fe4 N102 96.4(4) . .
N27 Fe4 N110 82.2(4) . .
N27 Fe4 N132 89.3(4) . .
N48 Fe4 N102 79.8(4) . .
N67 Fe4 N48 91.1(4) . .
N67 Fe4 N102 97.7(4) . .
N67 Fe4 N110 172.6(4) . .
N110 Fe4 N48 92.0(4) . .
N110 Fe4 N102 89.4(4) . .
N132 Fe4 N48 94.7(4) . .
N132 Fe4 N67 80.9(5) . .
N132 Fe4 N102 174.3(3) . .
N132 Fe4 N110 92.2(5) . .
C20 O1 C32 120.1(6) . .
C53 O4 C103 118.8(6) . .
C53 N5 C20 111.3(7) . .
C35 O6 C98 118.5(6) . .
C17 O8 C44 117.9(7) . .
C28 O9 C83 118.3(7) . .
C69 O10 C50 119.1(7) . .
C85 O11 C66 118.2(8) . .
C95 O12 C118 121.9(7) . .
C56 O13 C94 120.6(7) . .
C82 O14 C79 119.5(6) . .
C82 N15 C17 111.3(7) . .
C95 N16 C82 113.7(8) . .
O8 C17 N15 111.8(7) . .
N37 C17 O8 120.4(8) . .
N37 C17 N15 127.8(8) . .
C53 N18 C35 111.1(7) . .
C122 N19 C69 112.3(8) . .
O1 C20 N5 113.1(7) . .
O1 C20 N21 118.4(7) . .
N21 C20 N5 128.5(8) . .
C35 N21 C20 111.3(7) . .
C38 N22 Fe3 115.7(7) . .
C38 N22 C115 114.4(8) . .
C115 N22 Fe3 129.9(6) . .
C42 O23 C96 121.0(7) . .
C122 O24 C60 119.5(7) . .
C85 N25 C28 112.9(8) . .
C70 N26 Fe2 114.1(6) . .
C70 N26 C105 117.0(8) . .
C105 N26 Fe2 128.8(6) . .
C137 N27 Fe4 130.2(7) . .
C166 N27 Fe4 113.2(7) . .
C166 N27 C137 116.6(8) . .
N25 C28 O9 120.4(8) . .
N25 C28 N49 127.1(8) . .
N49 C28 O9 112.5(8) . .
C145 N29 Fe1 115.6(7) . .
C175 N29 Fe1 128.1(7) . .
C175 N29 C145 116.2(9) . .
C69 N30 C56 113.1(8) . .
C42 N31 C85 112.2(8) . .
O1 C32 C36 119.3(7) . .
C41 C32 O1 118.0(8) . .
C41 C32 C36 122.4(8) . .
C41 C33 H33 119.7 . .
C75 C33 H33 119.7 . .
C75 C33 C41 120.7(8) . .
C62 N34 Fe1 128.2(6) . .
C126 N34 Fe1 115.5(6) . .
C126 N34 C62 116.3(8) . .
N18 C35 O6 118.8(8) . .
N21 C35 O6 112.3(7) . .
N21 C35 N18 128.9(7) . .
C32 C36 H36 121.2 . .
C61 C36 C32 117.5(8) . .
C61 C36 H36 121.2 . .
C17 N37 C95 113.4(8) . .
N22 C38 H38 122.1 . .
N22 C38 C131 115.7(11) . .
C131 C38 H38 122.1 . .
C44 C39 H39 121.0 . .
C44 C39 C68 118.1(8) . .
C68 C39 H39 121.0 . .
C122 N40 C56 113.1(8) . .
C32 C41 C33 118.2(8) . .
C32 C41 H41 120.9 . .
C33 C41 H41 120.9 . .
O23 C42 N49 120.4(8) . .
N31 C42 O23 113.4(8) . .
N31 C42 N49 126.2(9) . .
C57 C43 H43 121.2 . .
C57 C43 C73 117.6(8) . .
C73 C43 H43 121.2 . .
C39 C44 O8 118.3(8) . .
C39 C44 C58 123.4(8) . .
C58 C44 O8 118.3(8) . .
C100 C45 N52 120.5(8) . .
C142 C45 N52 118.8(8) . .
C142 C45 C100 120.8(9) . .
C59 C46 H46 120.8 . .
C103 C46 H46 120.8 . .
C103 C46 C59 118.5(9) . .
C144 N47 Fe1 115.1(6) . .
C178 N47 Fe1 129.8(8) . .
C178 N47 C144 114.7(9) . .
C157 N48 Fe4 127.9(9) . .
C157 N48 C158 118.1(10) . .
C158 N48 Fe4 114.0(7) . .
C28 N49 C42 112.6(8) . .
C80 C50 O10 119.3(8) . .
C80 C50 C84 122.9(8) . .
C84 C50 O10 117.5(8) . .
C123 N51 Fe3 115.0(8) . .
C123 N51 C128 116.8(9) . .
C128 N51 Fe3 128.2(6) . .
C45 N52 Fe1 126.3(6) . .
C141 N52 Fe1 116.0(7) . .
C141 N52 C45 117.6(8) . .
N5 C53 O4 119.1(7) . .
N5 C53 N18 128.9(7) . .
N18 C53 O4 112.0(7) . .
C57 N54 Fe2 127.3(6) . .
C169 N54 Fe2 115.8(7) . .
C169 N54 C57 116.8(8) . .
C99 N55 Fe2 126.6(6) . .
C165 N55 Fe2 114.5(8) . .
C165 N55 C99 118.9(9) . .
N30 C56 O13 114.6(8) . .
N40 C56 O13 118.9(9) . .
N40 C56 N30 126.5(10) . .
C43 C57 N54 119.5(8) . .
C59 C57 C43 122.9(8) . .
C59 C57 N54 117.6(8) . .
C44 C58 H58 121.5 . .
C44 C58 C147 117.0(9) . .
C147 C58 H58 121.5 . .
C46 C59 H59 120.2 . .
C57 C59 C46 119.6(9) . .
C57 C59 H59 120.2 . .
C113 C60 O24 121.5(9) . .
C136 C60 O24 118.2(10) . .
C136 C60 C113 119.9(10) . .
C36 C61 H61 119.6 . .
C36 C61 C75 120.8(8) . .
C75 C61 H61 119.6 . .
C90 C62 N34 119.7(8) . .
C92 C62 N34 120.0(8) . .
C92 C62 C90 120.3(8) . .
C91 N63 Fe1 128.4(6) . .
C160 N63 Fe1 114.4(7) . .
C160 N63 C91 117.1(9) . .
C83 C65 H65 120.5 . .
C108 C65 H65 120.5 . .
C108 C65 C83 119.0(9) . .
C97 C66 O11 122.4(9) . .
C116 C66 O11 115.6(8) . .
C116 C66 C97 121.5(9) . .
C107 N67 Fe4 129.1(8) . .
C194 N67 Fe4 115.6(8) . .
C194 N67 C107 115.2(11) . .
C39 C68 H68 119.8 . .
C115 C68 C39 120.3(9) . .
C115 C68 H68 119.8 . .
O10 C69 N19 114.0(9) . .
N30 C69 O10 118.7(8) . .
N30 C69 N19 127.2(8) . .
N26 C70 H70 120.7 . .
N26 C70 C129 118.6(9) . .
C129 C70 H70 120.7 . .
C83 C71 H71 120.8 . .
C83 C71 C89 118.4(8) . .
C89 C71 H71 120.8 . .
C117 C72 H72 119.0 . .
C117 C72 C128 121.9(9) . .
C128 C72 H72 119.0 . .
C43 C73 H73 120.5 . .
C103 C73 C43 119.1(8) . .
C103 C73 H73 120.5 . .
C33 C75 C61 120.4(8) . .
C33 C75 N77 119.6(8) . .
C61 C75 N77 120.0(8) . .
C75 N77 Fe3 128.4(6) . .
C162 N77 Fe3 114.7(7) . .
C162 N77 C75 116.7(8) . .
C99 C78 H78 119.4 . .
C113 C78 H78 119.4 . .
C113 C78 C99 121.2(10) . .
C124 C79 O14 116.3(9) . .
C124 C79 C143 122.4(9) . .
C143 C79 O14 120.9(10) . .
C50 C80 H80 120.2 . .
C50 C80 C90 119.6(9) . .
C90 C80 H80 120.2 . .
C131 N81 Fe3 114.6(7) . .
C131 N81 C179 116.2(10) . .
C179 N81 Fe3 129.1(9) . .
N15 C82 O14 120.1(7) . .
N16 C82 O14 113.2(8) . .
N16 C82 N15 126.6(8) . .
C65 C83 O9 118.7(8) . .
C65 C83 C71 123.0(8) . .
C71 C83 O9 118.0(7) . .
C50 C84 H84 121.0 . .
C50 C84 C92 118.1(9) . .
C92 C84 H84 121.0 . .
N25 C85 O11 112.1(8) . .
N25 C85 N31 129.0(9) . .
N31 C85 O11 118.9(8) . .
C98 C86 H86 120.5 . .
C98 C86 C100 119.0(8) . .
C100 C86 H86 120.5 . .
C99 C87 H87 120.8 . .
C136 C87 H87 120.8 . .
C136 C87 C99 118.4(9) . .
C96 C88 H88 121.3 . .
C96 C88 C140 117.4(9) . .
C140 C88 H88 121.3 . .
C71 C89 H89 120.4 . .
C71 C89 C105 119.2(8) . .
C105 C89 H89 120.4 . .
C62 C90 C80 118.9(8) . .
C62 C90 H90 120.6 . .
C80 C90 H90 120.6 . .
N63 C91 C133 116.3(9) . .
C121 C91 N63 122.0(9) . .
C121 C91 C133 121.7(9) . .
C62 C92 C84 120.3(8) . .
C62 C92 H92 119.9 . .
C84 C92 H92 119.9 . .
C129 N93 Fe2 114.4(6) . .
C129 N93 C189 117.0(10) . .
C189 N93 Fe2 128.6(9) . .
O13 C94 C154 119.4(12) . .
C164 C94 O13 119.2(10) . .
C164 C94 C154 121.0(10) . .
N16 C95 O12 118.6(8) . .
N16 C95 N37 127.2(8) . .
N37 C95 O12 114.2(7) . .
O23 C96 C88 118.6(9) . .
C117 C96 O23 119.7(9) . .
C117 C96 C88 121.5(9) . .
C66 C97 H97 120.7 . .
C120 C97 C66 118.6(9) . .
C120 C97 H97 120.7 . .
C86 C98 O6 120.0(7) . .
C148 C98 O6 116.5(8) . .
C148 C98 C86 123.3(9) . .
C78 C99 N55 122.9(9) . .
C78 C99 C87 120.1(10) . .
C87 C99 N55 117.0(9) . .
C45 C100 H100 120.9 . .
C86 C100 C45 118.2(8) . .
C86 C100 H100 120.9 . .
C186 N101 Fe1 114.8(7) . .
C186 N101 C201 117.3(11) . .
C201 N101 Fe1 127.9(10) . .
C106 N102 Fe4 128.5(6) . .
C171 N102 Fe4 116.1(8) . .
C171 N102 C106 115.4(10) . .
C46 C103 O4 117.2(8) . .
C73 C103 O4 120.1(7) . .
C73 C103 C46 122.1(8) . .
C89 C105 N26 117.8(8) . .
C108 C105 N26 122.5(8) . .
C108 C105 C89 119.6(8) . .
C152 C106 N102 117.9(10) . .
C170 C106 N102 120.8(9) . .
C170 C106 C152 121.3(9) . .
C120 C107 N67 121.1(8) . .
C120 C107 C192 120.9(9) . .
C192 C107 N67 118.0(9) . .
C65 C108 C105 120.7(8) . .
C65 C108 H108 119.6 . .
C105 C108 H108 119.6 . .
C134 N109 Fe2 114.4(7) . .
C167 N109 Fe2 126.9(8) . .
C167 N109 C134 118.7(10) . .
C173 N110 Fe4 130.3(8) . .
C173 N110 C185 117.1(11) . .
C185 N110 Fe4 112.4(8) . .
C145 C111 H111 121.1 . .
C145 C111 C163 117.8(11) . .
C163 C111 H111 121.1 . .
C159 N112 Fe3 115.6(8) . .
C159 N112 C174 118.6(9) . .
C174 N112 Fe3 125.9(8) . .
C60 C113 H113 120.5 . .
C78 C113 C60 119.0(10) . .
C78 C113 H113 120.5 . .
N127 C114 C162 114.0(10) . .
N127 C114 C198 121.8(11) . .
C198 C114 C162 124.2(12) . .
C68 C115 N22 117.9(8) . .
C147 C115 N22 121.9(8) . .
C147 C115 C68 120.2(9) . .
C66 C116 H116 120.4 . .
C66 C116 C192 119.1(10) . .
C192 C116 H116 120.4 . .
C72 C117 C96 119.7(9) . .
C72 C117 H117 120.1 . .
C96 C117 H117 120.1 . .
O12 C118 C172 120.9(9) . .
C138 C118 O12 118.6(8) . .
C138 C118 C172 120.5(10) . .
C97 C120 H120 119.5 . .
C107 C120 C97 121.0(9) . .
C107 C120 H120 119.5 . .
C91 C121 H121 120.2 . .
C143 C121 C91 119.5(9) . .
C143 C121 H121 120.2 . .
N19 C122 O24 118.9(9) . .
N40 C122 N19 127.8(8) . .
N40 C122 O24 113.3(8) . .
N51 C123 H123 121.5 . .
N51 C123 C159 116.9(11) . .
C159 C123 H123 121.5 . .
C79 C124 H124 119.8 . .
C79 C124 C133 120.5(9) . .
C133 C124 H124 119.8 . .
N34 C126 H126 121.1 . .
N34 C126 C144 117.9(9) . .
C144 C126 H126 121.1 . .
C114 N127 Fe3 114.0(7) . .
C219 N127 Fe3 128.1(10) . .
C219 N127 C114 117.8(11) . .
C72 C128 N51 120.7(9) . .
C140 C128 N51 120.6(8) . .
C140 C128 C72 118.7(9) . .
N93 C129 C70 112.2(9) . .
C155 C129 C70 126.4(10) . .
C155 C129 N93 121.4(9) . .
C204 N130 Fe2 128.8(9) . .
C210 N130 Fe2 113.1(7) . .
C210 N130 C204 118.0(10) . .
N81 C131 C38 113.0(10) . .
N81 C131 C2 125.2(10) . .
C2 C131 C38 121.8(12) . .
C212 N132 Fe4 113.5(8) . .
C26 N132 Fe4 129.1(11) . .
C26 N132 C212 117.3(13) . .
C91 C133 H133 121.5 . .
C124 C133 C91 117.0(9) . .
C124 C133 H133 121.5 . .
N109 C134 C165 111.6(9) . .
N109 C134 C199 122.2(11) . .
C199 C134 C165 126.0(11) . .
C60 C136 C87 121.4(10) . .
C60 C136 H136 119.3 . .
C87 C136 H136 119.3 . .
C153 C137 N27 122.1(10) . .
C181 C137 N27 121.6(11) . .
C181 C137 C153 116.2(10) . .
C118 C138 H138 119.4 . .
C118 C138 C152 121.3(10) . .
C152 C138 H138 119.4 . .
C88 C140 H140 119.6 . .
C128 C140 C88 120.7(9) . .
C128 C140 H140 119.6 . .
N52 C141 H141 121.6 . .
N52 C141 C145 116.7(10) . .
C145 C141 H141 121.6 . .
C45 C142 H142 119.8 . .
C148 C142 C45 120.4(9) . .
C148 C142 H142 119.8 . .
C79 C143 H143 120.6 . .
C121 C143 C79 118.8(9) . .
C121 C143 H143 120.6 . .
N47 C144 C126 110.7(8) . .
C195 C144 N47 125.1(9) . .
C195 C144 C126 124.1(10) . .
N29 C145 C141 111.1(9) . .
C111 C145 N29 124.7(11) . .
C111 C145 C141 124.1(10) . .
C58 C147 H147 119.6 . .
C115 C147 C58 120.8(9) . .
C115 C147 H147 119.6 . .
C98 C148 C142 118.1(9) . .
C98 C148 H148 120.9 . .
C142 C148 H148 120.9 . .
C157 C151 H151 120.8 . .
C157 C151 C184 118.5(12) . .
C184 C151 H151 120.8 . .
C106 C152 C138 117.5(11) . .
C106 C152 H152 121.2 . .
C138 C152 H152 121.2 . .
C137 C153 H153 118.3 . .
C154 C153 C137 123.4(11) . .
C154 C153 H153 118.3 . .
C94 C154 H154 121.5 . .
C153 C154 C94 116.9(13) . .
C153 C154 H154 121.5 . .
C129 C155 H155 119.7 . .
C129 C155 C188 120.5(11) . .
C188 C155 H155 119.7 . .
N48 C157 C151 122.3(14) . .
N48 C157 H157 118.8 . .
C151 C157 H157 118.8 . .
C171 C158 N48 112.6(10) . .
C177 C158 N48 121.2(11) . .
C177 C158 C171 126.2(12) . .
N112 C159 C123 112.2(9) . .
N112 C159 C205 122.1(11) . .
C205 C159 C123 125.6(11) . .
N63 C160 H160 122.6 . .
N63 C160 C186 114.9(10) . .
C186 C160 H160 122.6 . .
N77 C162 C114 116.5(10) . .
N77 C162 H162 121.7 . .
C114 C162 H162 121.7 . .
C111 C163 H163 120.5 . .
C190 C163 C111 118.9(10) . .
C190 C163 H163 120.5 . .
C94 C164 H164 121.4 . .
C181 C164 C94 117.1(11) . .
C181 C164 H164 121.4 . .
N55 C165 C134 118.7(10) . .
N55 C165 H165 120.7 . .
C134 C165 H165 120.7 . .
N27 C166 H166 121.0 . .
N27 C166 C185 118.0(10) . .
C185 C166 H166 121.0 . .
N109 C167 H167 120.0 . .
N109 C167 C276 120.0(12) . .
C276 C167 H167 120.0 . .
N54 C169 H169 122.5 . .
N54 C169 C210 115.0(10) . .
C210 C169 H169 122.5 . .
C106 C170 H170 120.0 . .
C106 C170 C172 120.1(9) . .
C172 C170 H170 120.0 . .
N102 C171 C158 117.5(12) . .
N102 C171 H171 121.3 . .
C158 C171 H171 121.3 . .
C118 C172 C170 119.2(10) . .
C118 C172 H172 120.4 . .
C170 C172 H172 120.4 . .
N110 C173 H173 118.4 . .
N110 C173 C203 123.2(11) . .
C203 C173 H173 118.4 . .
N112 C174 H174 119.8 . .
N112 C174 C202 120.3(11) . .
C202 C174 H174 119.8 . .
N29 C175 H175 118.9 . .
N29 C175 C190 122.2(11) . .
C190 C175 H175 118.9 . .
C158 C177 H177 119.4 . .
C184 C177 C158 121.2(13) . .
C184 C177 H177 119.4 . .
N47 C178 H178 118.8 . .
N47 C178 C213 122.5(13) . .
C213 C178 H178 118.8 . .
N81 C179 H179 118.2 . .
C8 C179 N81 123.6(14) . .
C8 C179 H179 118.2 . .
C137 C181 C164 125.4(13) . .
C137 C181 H181 117.3 . .
C164 C181 H181 117.3 . .
C151 C184 H184 120.9 . .
C177 C184 C151 118.2(11) . .
C177 C184 H184 120.9 . .
N110 C185 C166 113.6(11) . .
N110 C185 C197 121.8(12) . .
C197 C185 C166 124.6(11) . .
N101 C186 C160 114.3(10) . .
N101 C186 C3 126.0(11) . .
C3 C186 C160 119.7(12) . .
C155 C188 H188 120.6 . .
C207 C188 C155 118.8(12) . .
C207 C188 H188 120.6 . .
N93 C189 H189 119.0 . .
N93 C189 C207 122.1(12) . .
C207 C189 H189 119.0 . .
C163 C190 C175 119.9(12) . .
C163 C190 H190 120.0 . .
C175 C190 H190 120.0 . .
C107 C192 C116 118.8(11) . .
C107 C192 H192 120.6 . .
C116 C192 H192 120.6 . .
N67 C194 H194 121.7 . .
N67 C194 C212 116.7(14) . .
C212 C194 H194 121.7 . .
C144 C195 H195 120.3 . .
C144 C195 C229 119.3(12) . .
C229 C195 H195 120.3 . .
C185 C197 H197 121.0 . .
C185 C197 C252 117.9(13) . .
C252 C197 H197 121.0 . .
C114 C198 H198 119.8 . .
C227 C198 C114 120.4(14) . .
C227 C198 H198 119.8 . .
C134 C199 H199 121.6 . .
C134 C199 C259 116.7(13) . .
C259 C199 H199 121.6 . .
N101 C201 H201 119.4 . .
N101 C201 C34 121.2(15) . .
C34 C201 H201 119.4 . .
C174 C202 H202 120.6 . .
C231 C202 C174 118.9(13) . .
C231 C202 H202 120.6 . .
C173 C203 H203 119.4 . .
C252 C203 C173 121.1(13) . .
C252 C203 H203 119.4 . .
N130 C204 H204 118.5 . .
N130 C204 C238 122.9(13) . .
C238 C204 H204 118.5 . .
C159 C205 H205 120.4 . .
C159 C205 C231 119.2(13) . .
C231 C205 H205 120.4 . .
C219 C206 H206 121.4 . .
C227 C206 H206 121.4 . .
C227 C206 C219 117.2(13) . .
C188 C207 C189 119.9(12) . .
C188 C207 H207 120.0 . .
C189 C207 H207 120.0 . .
C228 C209 H209 118.7 . .
C26 C209 H209 118.7 . .
C26 C209 C228 122.7(14) . .
N130 C210 C169 115.2(10) . .
N130 C210 C7 121.2(11) . .
C7 C210 C169 123.6(13) . .
N132 C212 C194 113.4(14) . .
N132 C212 C232 125.2(14) . .
C232 C212 C194 121.5(19) . .
C178 C213 H213 118.6 . .
C229 C213 C178 122.9(12) . .
C229 C213 H213 118.6 . .
N127 C219 C206 121.3(14) . .
N127 C219 H219 119.3 . .
C206 C219 H219 119.3 . .
C198 C227 C206 121.6(14) . .
C198 C227 H227 119.2 . .
C206 C227 H227 119.2 . .
C209 C228 H228 121.9 . .
C209 C228 C232 116.1(15) . .
C232 C228 H228 121.9 . .
C195 C229 H229 122.4 . .
C213 C229 C195 115.3(13) . .
C213 C229 H229 122.4 . .
C202 C231 C205 120.7(13) . .
C202 C231 H231 119.6 . .
C205 C231 H231 119.6 . .
C212 C232 C228 117.7(17) . .
C212 C232 H232 121.1 . .
C228 C232 H232 121.1 . .
C204 C238 H238 119.9 . .
C204 C238 C23 120.3(13) . .
C23 C238 H238 119.9 . .
C197 C252 H252 120.6 . .
C203 C252 C197 118.7(14) . .
C203 C252 H252 120.6 . .
C199 C259 H259 119.5 . .
C276 C259 C199 121.0(12) . .
C276 C259 H259 119.5 . .
C167 C276 H276 119.3 . .
C259 C276 C167 121.3(13) . .
C259 C276 H276 119.3 . .
O2 S2 O3 114.5(8) . .
O2 S2 C1A 97.4(8) . .
O3 S2 C1A 101.7(8) . .
O17 S2 O2 131.8(7) . .
O17 S2 O3 102.4(7) . .
O17 S2 C1A 104.5(8) . .
O5 S3 C9 99.5(9) . .
O1S S3 O5 110.1(11) . .
O1S S3 C9 101.0(10) . .
O30 S9 O36 114.9(13) . .
O30 S9 O15 103.9(14) . .
O30 S9 C1 114.8(13) . .
O15 S9 O36 110.8(13) . .
O15 S9 C1 117.4(12) . .
C1 S9 O36 95.4(13) . .
F24 C1 S9 104.9(16) . .
F28 C1 S9 114.7(18) . .
F28 C1 F24 114.3(17) . .
F28 C1 F2 114.0(18) . .
F2 C1 S9 97.5(14) . .
F2 C1 F24 109.9(17) . .
N132 C26 C209 120.9(16) . .
N132 C26 H26 119.6 . .
C209 C26 H26 119.6 . .
C131 C2 H2 121.3 . .
C131 C2 C4 117.3(14) . .
C4 C2 H2 121.3 . .
C186 C3 H3 123.3 . .
C6 C3 C186 113.4(15) . .
C6 C3 H3 123.3 . .
C2 C4 H4 121.6 . .
C2 C4 C8 116.8(14) . .
C8 C4 H4 121.6 . .
C3 C6 H6 117.8 . .
C3 C6 C34 124.4(15) . .
C34 C6 H6 117.8 . .
C201 C34 H34 121.1 . .
C6 C34 C201 117.7(14) . .
C6 C34 H34 121.1 . .
C210 C7 H7 119.0 . .
C23 C7 C210 122.1(15) . .
C23 C7 H7 119.0 . .
C179 C8 C4 120.7(14) . .
C179 C8 H8 119.6 . .
C4 C8 H8 119.6 . .
F27 C9 S3 110.8(16) . .
O19 S1 O16 116.8(7) . .
O19 S1 C13 102.2(6) . .
O16 S1 C13 97.1(6) . .
O1A S1 O19 113.1(7) . .
O1A S1 O16 114.8(8) . .
O1A S1 C13 110.6(7) . .
S1 O19 S1G 37.7(5) . .
O1F S10 C1W 103.8(13) . .
O1F S10 O32 111.6(13) . .
O27 S10 O1F 122.4(14) . .
O27 S10 C1W 107.4(15) . .
O27 S10 O32 111.2(14) . .
O32 S10 C1W 96.9(14) . .
O1B S5 O1C 118.4(13) . .
O1B S5 O20 112.6(13) . .
O1B S5 C1F 103.5(14) . .
O1C S5 O20 111.8(12) . .
O1C S5 C1F 104.7(14) . .
O20 S5 C1F 104.0(13) . .
O1G S6 O1J 110.5(14) . .
O1G S6 C1G 107.1(15) . .
O1I S6 O1G 116.8(15) . .
O1I S6 O1J 112.2(14) . .
O1I S6 C1G 106.9(15) . .
O1J S6 C1G 101.9(15) . .
S1 O16 S1G 43.1(6) . .
C13 F8 S1G 25.8(6) . .
C13 F8 C24 59(2) . .
C24 F8 S1G 64(2) . .
F11 C13 S1 109.9(8) . .
F11 C13 F8 112.3(9) . .
F11 C13 F14 115.2(10) . .
F8 C13 S1 107.7(8) . .
F14 C13 S1 104.8(8) . .
F14 C13 F8 106.5(10) . .
C13 F14 S1G 19.8(6) . .
C13 F14 C24 55.8(19) . .
C24 F14 S1G 58.5(18) . .
O1D S12 O1E 124.2(13) . .
O1D S12 O37 114.6(12) . .
O1D S12 C1E 99.2(13) . .
O1E S12 O37 112.6(12) . .
O1E S12 C1E 97.8(13) . .
O37 S12 C1E 102.7(13) . .
O7 S1A C29 100.6(14) . .
O18 S1A O7 96.6(10) . .
O18 S1A C29 103.0(14) . .
C238 C23 H23 122.4 . .
C7 C23 C238 115.3(14) . .
C7 C23 H23 122.4 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C10 H10A 109.5 . .
C12 C10 H10B 109.5 . .
C12 C10 H10C 109.5 . .
N1 C11 C14 164(4) . .
N23 C12 C10 170(4) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O19 S1G F8 147.1(10) . .
O19 S1G F14 90.9(7) . .
O16 S1G O19 85.9(9) . .
O16 S1G F8 102.1(9) . .
O16 S1G F14 151.0(10) . .
O16 S1G C24 106.1(18) . .
F8 S1G F14 66.6(7) . .
C24 S1G O19 103.2(19) . .
C24 S1G F8 43.9(17) . .
C24 S1G F14 46.7(16) . .
O1Q S1M C1K 101.2(14) . .
O2A S1M O1Q 111.2(14) . .
O2A S1M O1T 118.6(14) . .
O2A S1M C1K 108.1(15) . .
O1T S1M O1Q 109.6(13) . .
O1T S1M C1K 106.6(15) . .
N7 C1N C1D 175(3) . .
N1P C1O C22 152(4) . .
C1P F1Q C1P 88(2) 2_655 .
H1BA C1B H1BB 109.5 . .
H1BA C1B H1BC 109.5 . .
H1BB C1B H1BC 109.5 . .
C1S C1B H1BA 109.5 . .
C1S C1B H1BB 109.5 . .
C1S C1B H1BC 109.5 . .
N1J C1S C1B 166(3) . .
C1N C1D H1DA 109.5 . .
C1N C1D H1DB 109.5 . .
C1N C1D H1DC 109.5 . .
H1DA C1D H1DB 109.5 . .
H1DA C1D H1DC 109.5 . .
H1DB C1D H1DC 109.5 . .
O1L S1L O1L 123(2) . 2_655
O1L S1L C1P 85.8(13) . .
O1L S1L C1P 85.8(13) 2_655 2_655
O1L S1L C1P 150.8(14) 2_655 .
O1L S1L C1P 150.8(14) . 2_655
O1L S1L O1U 92.5(7) . 2_655
O1L S1L O1U 90.7(7) 2_655 2_655
O1L S1L O1U 92.5(7) 2_655 .
O1L S1L O1U 90.7(7) . .
C1P S1L C1P 65.1(17) 2_655 .
O1U S1L C1P 86.5(12) . 2_655
O1U S1L C1P 87.7(11) 2_655 2_655
O1U S1L C1P 86.5(12) 2_655 .
O1U S1L C1P 87.7(11) . .
O1U S1L O1U 173.1(16) . 2_655
F6 C29 S1A 113(3) . .
F6 C29 F12 108(3) . .
F12 C29 S1A 121(3) . .
F1Q C1P S1L 103.6(18) . .
F1Q C1P F1U 99.9(16) . .
F1Q C1P C1P 46.2(11) . 2_655
F4 C1P F1Q 102.8(17) . .
F4 C1P S1L 120.1(19) . .
F4 C1P F1U 93.7(15) . .
F4 C1P C1P 124(2) . 2_655
S1L C1P C1P 57.4(8) . 2_655
F1U C1P S1L 132.3(18) . .
F1U C1P C1P 130(2) . 2_655
N1H C1Y C1Z 173(3) . .
C1Y C1Z H1ZA 109.5 . .
C1Y C1Z H1ZB 109.5 . .
C1Y C1Z H1ZC 109.5 . .
H1ZA C1Z H1ZB 109.5 . .
H1ZA C1Z H1ZC 109.5 . .
H1ZB C1Z H1ZC 109.5 . .
C1O C22 H22A 109.5 . .
C1O C22 H22B 109.5 . .
C1O C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
F9 C1W S10 117.0(17) . .
F13 C1W S10 110.9(17) . .
F13 C1W F9 101.1(17) . .
F13 C1W F7 103.0(17) . .
F7 C1W S10 119.8(17) . .
F7 C1W F9 102.5(17) . .
F8 C24 F14 96(3) . .
F8 C24 S1G 72(2) . .
F14 C24 S1G 75(2) . .
F5 C24 F8 141(4) . .
F5 C24 F14 115(4) . .
F5 C24 S1G 92(3) . .
F1M C1K S1M 118.7(18) . .
F1M C1K F1P 102.6(17) . .
F1P C1K S1M 116.1(17) . .
F3 C1K S1M 109.3(17) . .
F3 C1K F1M 105.7(18) . .
F3 C1K F1P 102.9(17) . .
H1HA C1H H1HB 109.5 . .
H1HA C1H H1HC 109.5 . .
H1HB C1H H1HC 109.5 . .
C1L C1H H1HA 109.5 . .
C1L C1H H1HB 109.5 . .
C1L C1H H1HC 109.5 . .
N1M C1L C1H 172(5) . .
F19 C1E S12 116.4(16) . .
F19 C1E F1 98.4(15) . .
F1 C1E S12 115.7(15) . .
F39 C1E S12 117.9(16) . .
F39 C1E F19 103.4(16) . .
F39 C1E F1 102.1(16) . .
F31 C1F S5 114.0(16) . .
F31 C1F F36 105.2(17) . .
F32 C1F S5 114.5(16) . .
F32 C1F F31 105.6(17) . .
F32 C1F F36 103.1(17) . .
F36 C1F S5 113.4(16) . .
F1B C1G S6 115.4(18) . .
F1B C1G F10 105.6(18) . .
F35 C1G S6 108.8(17) . .
F35 C1G F1B 107.1(19) . .
F35 C1G F10 104.7(18) . .
F10 C1G S6 114.5(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N29 1.981(8) .
Fe1 N34 1.950(7) .
Fe1 N47 1.969(8) .
Fe1 N52 1.971(8) .
Fe1 N63 1.992(8) .
Fe1 N101 1.966(9) .
Fe2 N26 1.968(8) .
Fe2 N54 1.959(8) .
Fe2 N55 1.993(9) .
Fe2 N93 1.988(9) .
Fe2 N109 1.969(9) .
Fe2 N130 1.989(9) .
Fe3 N22 1.945(8) .
Fe3 N51 1.955(9) .
Fe3 N77 1.976(8) .
Fe3 N81 1.967(9) .
Fe3 N112 1.966(9) .
Fe3 N127 1.980(10) .
Fe4 N27 1.956(8) .
Fe4 N48 1.976(8) .
Fe4 N67 1.968(10) .
Fe4 N102 1.977(10) .
Fe4 N110 1.976(10) .
Fe4 N132 1.966(11) .
O1 C20 1.315(10) .
O1 C32 1.393(10) .
O4 C53 1.343(9) .
O4 C103 1.414(9) .
N5 C20 1.337(10) .
N5 C53 1.330(10) .
O6 C35 1.337(9) .
O6 C98 1.452(10) .
O8 C17 1.333(10) .
O8 C44 1.423(10) .
O9 C28 1.350(10) .
O9 C83 1.429(9) .
O10 C50 1.422(10) .
O10 C69 1.335(11) .
O11 C66 1.402(10) .
O11 C85 1.364(11) .
O12 C95 1.350(10) .
O12 C118 1.377(11) .
O13 C56 1.359(12) .
O13 C94 1.404(12) .
O14 C79 1.434(10) .
O14 C82 1.361(11) .
N15 C17 1.360(11) .
N15 C82 1.335(11) .
N16 C82 1.318(10) .
N16 C95 1.305(11) .
C17 N37 1.278(10) .
N18 C35 1.333(10) .
N18 C53 1.332(10) .
N19 C69 1.336(11) .
N19 C122 1.328(12) .
C20 N21 1.333(10) .
N21 C35 1.331(10) .
N22 C38 1.291(12) .
N22 C115 1.469(11) .
O23 C42 1.337(11) .
O23 C96 1.389(11) .
O24 C60 1.398(11) .
O24 C122 1.344(10) .
N25 C28 1.307(11) .
N25 C85 1.302(11) .
N26 C70 1.293(11) .
N26 C105 1.448(11) .
N27 C137 1.429(13) .
N27 C166 1.302(14) .
C28 N49 1.343(11) .
N29 C145 1.355(12) .
N29 C175 1.337(13) .
N30 C56 1.342(12) .
N30 C69 1.310(12) .
N31 C42 1.324(11) .
N31 C85 1.329(12) .
C32 C36 1.399(12) .
C32 C41 1.369(11) .
C33 H33 0.9300 .
C33 C41 1.404(12) .
C33 C75 1.352(12) .
N34 C62 1.450(10) .
N34 C126 1.288(12) .
C36 H36 0.9300 .
C36 C61 1.380(12) .
N37 C95 1.324(11) .
C38 H38 0.9300 .
C38 C131 1.454(14) .
C39 H39 0.9300 .
C39 C44 1.345(12) .
C39 C68 1.391(12) .
N40 C56 1.324(11) .
N40 C122 1.311(12) .
C41 H41 0.9300 .
C42 N49 1.348(11) .
C43 H43 0.9300 .
C43 C57 1.358(12) .
C43 C73 1.419(11) .
C44 C58 1.388(13) .
C45 N52 1.470(11) .
C45 C100 1.374(12) .
C45 C142 1.368(12) .
C46 H46 0.9300 .
C46 C59 1.388(13) .
C46 C103 1.368(12) .
N47 C144 1.382(13) .
N47 C178 1.356(13) .
N48 C157 1.346(14) .
N48 C158 1.403(15) .
C50 C80 1.350(12) .
C50 C84 1.380(12) .
N51 C123 1.300(13) .
N51 C128 1.437(12) .
N52 C141 1.271(11) .
N54 C57 1.461(10) .
N54 C169 1.292(12) .
N55 C99 1.454(12) .
N55 C165 1.258(12) .
C57 C59 1.355(13) .
C58 H58 0.9300 .
C58 C147 1.388(13) .
C59 H59 0.9300 .
C60 C113 1.388(14) .
C60 C136 1.359(13) .
C61 H61 0.9300 .
C61 C75 1.392(12) .
C62 C90 1.400(12) .
C62 C92 1.381(12) .
N63 C91 1.435(11) .
N63 C160 1.304(12) .
C65 H65 0.9300 .
C65 C83 1.369(12) .
C65 C108 1.363(13) .
C66 C97 1.393(13) .
C66 C116 1.364(14) .
N67 C107 1.448(12) .
N67 C194 1.270(15) .
C68 H68 0.9300 .
C68 C115 1.374(12) .
C70 H70 0.9300 .
C70 C129 1.420(13) .
C71 H71 0.9300 .
C71 C83 1.374(12) .
C71 C89 1.389(12) .
C72 H72 0.9300 .
C72 C117 1.358(13) .
C72 C128 1.390(12) .
C73 H73 0.9300 .
C73 C103 1.362(12) .
C75 N77 1.434(11) .
N77 C162 1.293(13) .
C78 H78 0.9300 .
C78 C99 1.375(13) .
C78 C113 1.360(13) .
C79 C124 1.348(14) .
C79 C143 1.400(13) .
C80 H80 0.9300 .
C80 C90 1.405(12) .
N81 C131 1.336(14) .
N81 C179 1.364(14) .
C84 H84 0.9300 .
C84 C92 1.403(12) .
C86 H86 0.9300 .
C86 C98 1.368(12) .
C86 C100 1.372(12) .
C87 H87 0.9300 .
C87 C99 1.380(13) .
C87 C136 1.380(13) .
C88 H88 0.9300 .
C88 C96 1.406(13) .
C88 C140 1.416(14) .
C89 H89 0.9300 .
C89 C105 1.417(12) .
C90 H90 0.9300 .
C91 C121 1.366(13) .
C91 C133 1.437(13) .
C92 H92 0.9300 .
N93 C129 1.360(13) .
N93 C189 1.363(14) .
C94 C154 1.413(14) .
C94 C164 1.372(16) .
C96 C117 1.371(13) .
C97 H97 0.9300 .
C97 C120 1.375(13) .
C98 C148 1.327(12) .
C100 H100 0.9300 .
N101 C186 1.325(14) .
N101 C201 1.343(13) .
N102 C106 1.449(12) .
N102 C171 1.285(12) .
C105 C108 1.382(13) .
C106 C152 1.400(14) .
C106 C170 1.352(15) .
C107 C120 1.365(13) .
C107 C192 1.380(15) .
C108 H108 0.9300 .
N109 C134 1.376(14) .
N109 C167 1.363(14) .
N110 C173 1.341(15) .
N110 C185 1.362(13) .
C111 H111 0.9300 .
C111 C145 1.349(13) .
C111 C163 1.394(16) .
N112 C159 1.340(13) .
N112 C174 1.358(14) .
C113 H113 0.9300 .
C114 N127 1.342(14) .
C114 C162 1.435(14) .
C114 C198 1.378(16) .
C115 C147 1.361(12) .
C116 H116 0.9300 .
C116 C192 1.416(14) .
C117 H117 0.9300 .
C118 C138 1.345(14) .
C118 C172 1.390(13) .
C120 H120 0.9300 .
C121 H121 0.9300 .
C121 C143 1.366(13) .
C123 H123 0.9300 .
C123 C159 1.430(15) .
C124 H124 0.9300 .
C124 C133 1.374(13) .
C126 H126 0.9300 .
C126 C144 1.445(12) .
N127 C219 1.331(14) .
C128 C140 1.388(13) .
C129 C155 1.352(14) .
N130 C204 1.337(13) .
N130 C210 1.331(15) .
C131 C2 1.394(15) .
N132 C212 1.37(2) .
N132 C26 1.363(14) .
C133 H133 0.9300 .
C134 C165 1.447(14) .
C134 C199 1.387(15) .
C136 H136 0.9300 .
C137 C153 1.372(18) .
C137 C181 1.346(14) .
C138 H138 0.9300 .
C138 C152 1.403(15) .
C140 H140 0.9300 .
C141 H141 0.9300 .
C141 C145 1.487(14) .
C142 H142 0.9300 .
C142 C148 1.366(13) .
C143 H143 0.9300 .
C144 C195 1.356(15) .
C147 H147 0.9300 .
C148 H148 0.9300 .
C151 H151 0.9300 .
C151 C157 1.410(16) .
C151 C184 1.44(2) .
C152 H152 0.9300 .
C153 H153 0.9300 .
C153 C154 1.367(17) .
C154 H154 0.9300 .
C155 H155 0.9300 .
C155 C188 1.407(15) .
C157 H157 0.9300 .
C158 C171 1.397(16) .
C158 C177 1.392(14) .
C159 C205 1.382(15) .
C160 H160 0.9300 .
C160 C186 1.491(15) .
C162 H162 0.9300 .
C163 H163 0.9300 .
C163 C190 1.351(16) .
C164 H164 0.9300 .
C164 C181 1.356(14) .
C165 H165 0.9300 .
C166 H166 0.9300 .
C166 C185 1.426(17) .
C167 H167 0.9300 .
C167 C276 1.381(16) .
C169 H169 0.9300 .
C169 C210 1.451(15) .
C170 H170 0.9300 .
C170 C172 1.395(15) .
C171 H171 0.9300 .
C172 H172 0.9300 .
C173 H173 0.9300 .
C173 C203 1.347(17) .
C174 H174 0.9300 .
C174 C202 1.467(16) .
C175 H175 0.9300 .
C175 C190 1.389(14) .
C177 H177 0.9300 .
C177 C184 1.353(16) .
C178 H178 0.9300 .
C178 C213 1.380(18) .
C179 H179 0.9300 .
C179 C8 1.334(18) .
C181 H181 0.9300 .
C184 H184 0.9300 .
C185 C197 1.392(17) .
C186 C3 1.429(16) .
C188 H188 0.9300 .
C188 C207 1.306(18) .
C189 H189 0.9300 .
C189 C207 1.401(18) .
C190 H190 0.9300 .
C192 H192 0.9300 .
C194 H194 0.9300 .
C194 C212 1.437(17) .
C195 H195 0.9300 .
C195 C229 1.427(16) .
C197 H197 0.9300 .
C197 C252 1.41(2) .
C198 H198 0.9300 .
C198 C227 1.299(17) .
C199 H199 0.9300 .
C199 C259 1.402(19) .
C201 H201 0.9300 .
C201 C34 1.39(2) .
C202 H202 0.9300 .
C202 C231 1.297(18) .
C203 H203 0.9300 .
C203 C252 1.332(17) .
C204 H204 0.9300 .
C204 C238 1.347(18) .
C205 H205 0.9300 .
C205 C231 1.400(18) .
C206 H206 0.9300 .
C206 C219 1.43(2) .
C206 C227 1.35(2) .
C207 H207 0.9300 .
C209 H209 0.9300 .
C209 C228 1.42(2) .
C209 C26 1.38(2) .
C210 C7 1.408(17) .
C212 C232 1.39(2) .
C213 H213 0.9300 .
C213 C229 1.367(19) .
C219 H219 0.9300 .
C227 H227 0.9300 .
C228 H228 0.9300 .
C228 C232 1.426(19) .
C229 H229 0.9300 .
C231 H231 0.9300 .
C232 H232 0.9300 .
C238 H238 0.9300 .
C238 C23 1.44(2) .
C252 H252 0.9300 .
C259 H259 0.9300 .
C259 C276 1.330(18) .
C276 H276 0.9300 .
S2 O2 1.487(13) .
S2 O3 1.566(13) .
S2 O17 1.436(9) .
S2 C1A 1.76(2) .
S3 O5 1.544(13) .
S3 C9 1.80(2) .
S3 O1S 1.50(2) .
O7 S1A 1.506(15) .
S9 O30 1.562(19) .
S9 O36 1.64(2) .
S9 O15 1.589(19) .
S9 C1 1.629(17) .
C1 F24 1.360(17) .
C1 F28 1.248(16) .
C1 F2 1.317(17) .
C26 H26 0.9300 .
C2 H2 0.9300 .
C2 C4 1.415(17) .
C3 H3 0.9300 .
C3 C6 1.32(2) .
C4 H4 0.9300 .
C4 C8 1.42(2) .
C6 H6 0.9300 .
C6 C34 1.38(2) .
C34 H34 0.9300 .
C7 H7 0.9300 .
C7 C23 1.328(19) .
C8 H8 0.9300 .
O18 S1A 1.480(16) .
C9 F27 1.30(3) .
S1 O19 1.411(10) .
S1 O16 1.489(11) .
S1 O1A 1.405(12) .
S1 C13 1.821(12) .
O19 S1G 1.925(18) .
S10 O1F 1.396(14) .
S10 O27 1.386(15) .
S10 C1W 1.675(17) .
S10 O32 1.523(16) .
S5 O1B 1.429(14) .
S5 O1C 1.464(14) .
S5 O20 1.493(14) .
S5 C1F 1.677(17) .
F11 C13 1.357(12) .
S6 O1G 1.443(16) .
S6 O1I 1.442(15) .
S6 O1J 1.498(16) .
S6 C1G 1.694(18) .
O16 S1G 1.692(19) .
F8 C13 1.402(13) .
F8 S1G 1.954(19) .
F8 C24 1.42(5) .
C13 F14 1.372(14) .
F14 S1G 2.09(2) .
F14 C24 1.57(5) .
S12 O1D 1.399(14) .
S12 O1E 1.432(14) .
S12 O37 1.473(14) .
S12 C1E 1.677(16) .
S1A C29 1.70(3) .
C23 H23 0.9300 .
F31 C1F 1.342(18) .
F32 C1F 1.336(18) .
F36 C1F 1.351(18) .
N1 C11 1.121(18) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C10 C12 1.422(18) .
F19 C1E 1.377(17) .
C11 C14 1.403(18) .
N23 C12 1.142(17) .
F1 C1E 1.418(18) .
F39 C1E 1.324(17) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
F1B C1G 1.322(19) .
S1G C24 1.84(5) .
N1H C1Y 1.102(16) .
N1J C1S 1.135(17) .
S1M O1Q 1.477(15) .
S1M O2A 1.419(15) .
S1M O1T 1.450(15) .
S1M C1K 1.673(17) .
C1N C1D 1.419(18) .
C1N N7 1.127(18) .
C1O N1P 1.075(17) .
C1O C22 1.47(2) .
F1Q C1P 1.392(19) 2_655
F1Q C1P 1.392(19) .
C1B H1BA 0.9600 .
C1B H1BB 0.9600 .
C1B H1BC 0.9600 .
C1B C1S 1.512(18) .
F35 C1G 1.300(19) .
F4 C1P 1.384(19) .
C1D H1DA 0.9600 .
C1D H1DB 0.9600 .
C1D H1DC 0.9600 .
S1L O1L 1.629(16) .
S1L O1L 1.629(16) 2_655
S1L C1P 1.792(17) .
S1L C1P 1.791(17) 2_655
S1L O1U 1.629(13) 2_655
S1L O1U 1.629(13) .
F1M C1K 1.337(18) .
F1U C1P 1.405(19) .
F6 C29 1.28(4) .
F5 C24 1.20(5) .
C29 F12 1.32(4) .
C1P C1P 1.93(5) 2_655
C1Y C1Z 1.467(19) .
C1Z H1ZA 0.9600 .
C1Z H1ZB 0.9600 .
C1Z H1ZC 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
N1M C1L 1.147(18) .
F1P C1K 1.360(18) .
C1W F9 1.358(18) .
C1W F13 1.353(19) .
C1W F7 1.353(18) .
F10 C1G 1.333(19) .
C1K F3 1.323(19) .
C1H H1HA 0.9600 .
C1H H1HB 0.9600 .
C1H H1HC 0.9600 .
C1H C1L 1.440(18) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.393 0.250 1011 262 ' '
2 0.000 0.607 0.750 1011 262 ' '
3 0.500 0.107 0.750 1011 262 ' '
4 0.500 0.893 0.250 1011 262 ' '
