# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_210315c
_database_code_depnum_ccdc_archive 'CCDC 2096836'
loop_
_audit_author_name
_audit_author_address
'zhaohui zong'
;shandong university
China
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H166 Fe N4 O28 Si16'
_chemical_formula_sum            'C92 H166 Fe N4 O28 Si16'
_chemical_formula_weight         2281.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeSiC
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'
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'
Si Si 0.2541 0.3302 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.2474(5)
_cell_length_b                   17.2899(8)
_cell_length_c                   46.6858(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13114.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.5890
_cell_measurement_theta_min      3.1520
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    2.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            42625
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        65.499
_diffrn_reflns_theta_max         65.499
_diffrn_reflns_theta_min         2.725
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  23.00   1.00    0.30    --  -48.45  38.00  60.00   66
  2  ω   -103.00 -77.00   1.00    0.30    --  -48.45-126.00-109.00   26
  3  ω    -40.00  25.00   1.00    0.30    --  -48.45  38.00-180.00   65
  4  ω   -161.00-133.00   1.00    2.70    --  -86.25  -7.00  67.00   28
  5  ω   -101.00 -23.00   1.00    2.70    --  -86.25 145.00-134.00   78
  6  ω     97.00 140.00   1.00    2.70    --  106.49 126.00 -33.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0082716000
_diffrn_orient_matrix_UB_12      0.0841079000
_diffrn_orient_matrix_UB_13      -0.0104579000
_diffrn_orient_matrix_UB_21      -0.0037938000
_diffrn_orient_matrix_UB_22      0.0285439000
_diffrn_orient_matrix_UB_23      0.0311859000
_diffrn_orient_matrix_UB_31      0.0943383000
_diffrn_orient_matrix_UB_32      -0.0061533000
_diffrn_orient_matrix_UB_33      0.0021690000
_diffrn_oxdiff_digest_frames     
;
01b2eb776a0e2f8049d12e19ba06070c85000402ea3
;
_diffrn_oxdiff_digest_hkl        
;
01fd83eed472abc52ff81ce7f1597dce72dbee
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    0.851
_reflns_Friedel_fraction_max     0.851
_reflns_number_gt                14081
_reflns_number_total             20927
_reflns_odcompleteness_completeness 77.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 
;
 Flack x determined using 4134 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1429
_refine_ls_number_reflns         20927
_refine_ls_number_restraints     994
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.1309
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3442
_refine_ls_wR_factor_ref         0.3804
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C64-C37 = C64-C61 = C64-C62
 1.53 with sigma of 0.01
 C75-C64 = C74-C37
 1.53 with sigma of 0.01
 C76-C64 = C64-C77 = C62-C74
 1.53 with sigma of 0.01
 C61-C74
 1.53 with sigma of 0.01
 Si5-C37 = Si5-C75
 1.85 with sigma of 0.01
 C69-C68 = C69-C43 = C70-C69
 1.53 with sigma of 0.01
 C52-C16
 1.53 with sigma of 0.01
 C82-C52 = C52-C16 = C81-C52
 1.53 with sigma of 0.01
 C82-C81
 2.6 with sigma of 0.02
 C83-C33
 1.53 with sigma of 0.01
 C81-C16
 2.4 with sigma of 0.02
 C94-C57 = C94-C95 = C94-C93
 1.53 with sigma of 0.01
 C85-C88 = C100-C85 = C85-C87
 1.53 with sigma of 0.01
 C100-C88
 2.4 with sigma of 0.02
 C100-C87
 2.3 with sigma of 0.02
 C88-C87
 2.4 with sigma of 0.02
 C54-C49 = C73-C72 = C67-C49 = C73-C54 = C73-C27 = C49-C27
 1.53 with sigma of 0.01
 C65-C33 = C56-C33 = C33-C13
 1.53 with sigma of 0.01
 C71-C33 = C65-C33
 1.53 with sigma of 0.01
 C63-C34 = C63-C46 = C66-C63
 1.53 with sigma of 0.01
 C78-C43 = C80-C78 = C79-C78
 1.53 with sigma of 0.01
 C80-C79
 2.4 with sigma of 0.02
 C97-C91 = C91-C58 = C96-C91
 1.53 with sigma of 0.01
 H96C-H58A
 2.2 with sigma of 0.02
 H58A-H96A
 2.2 with sigma of 0.02
 H57A-H93A
 2.2 with sigma of 0.02
 H82A_$1-H10B
 2.2 with sigma of 0.02
 H97B_$2-H66B
 2.2 with sigma of 0.02
 H66A-H97B_$2
 2.2 with sigma of 0.02
 H81B-H98C_$3
 2.2 with sigma of 0.02
 H98A_$3-H81B
 2.2 with sigma of 0.02
 C99-C53 = C98-C53 = C53-C51
 1.53 with sigma of 0.01
 H99B-H98A
 2.2 with sigma of 0.02
 H98B-H99B
 2.2 with sigma of 0.02
 Si14-O22 = Si10-O22 = Si11-O25 = Si16-O25 = Si11-O16 = Si10-O16 = Si10-O23 =
 Si13-O23 = Si12-O13 = Si14-O28 = Si16-O28 = Si14-O13 = Si15-O26 = Si12-O27 =
 Si15-O27 = Si15-O17 = Si9-O17 = Si9-O20 = Si9-O18 = Si11-O18 = Si12-O24 = Si13-
 O24 = Si13-O20 = Si16-O26
 1.59 with sigma of 0.01
 Si0A-O20 = Si0A-O0AA = Si1A-O0AA = Si1A-O27
 1.59 with sigma of 0.01
 Si13-C0AA
 1.8 with sigma of 0.02
 C1AA-C0AA = C2AA-C1AA = C3AA-C1AA
 1.53 with sigma of 0.01
 Si9-C31 = Si16-C87 = Si15-C57 = Si12-C58 = Si14-C51 = Si10-C29 = Si11-C86
 1.8 with sigma of 0.02
 H10C-H82A_$1
 2.2 with sigma of 0.02
 Si7-O21 = Si8-O21 = Si8-O19 = Si8-O9 = Si7-O4 = Si7-O14
 1.6 with sigma of 0.01
3. Rigid bond restraints
 Si9, Si11, Si15, Si16, O17, O18, O25, O26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27, C49, C54, C67, C72, C73
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C33, C65, C71
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C46, C63, C34, C66
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C43, C68, C69, C70, C78, C79, C80
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Si7 \\sim C43 \\sim C68 \\sim C69 \\sim C70: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Si4 \\sim C16 \\sim C52 \\sim C81 \\sim C82: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Si16 \\sim C85 \\sim C87 \\sim C88 \\sim C100: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C84 \\sim C89 \\sim C90 \\sim C86: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
Si14 \\sim C51 \\sim C53 \\sim C98 \\sim C99: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Si12 \\sim Si15 \\sim O17 \\sim O27 \\sim C57 \\sim C93 \\sim C94 \\sim C95:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Si12 \\sim C58 \\sim C91 \\sim C96 \\sim C97: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Si13: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Si13 \\sim Si0A \\sim C0AA \\sim C1AA \\sim C2AA \\sim C3AA: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C31 \\sim C45 \\sim C59 \\sim C55: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
C6AA \\sim C7AA \\sim C5AA \\sim C4AA \\sim Si8 \\sim O9 \\sim O19 \\sim O21:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(Si16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C48) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C2) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(N4) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C37) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq,
Uanis(C77) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C83) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C26) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma
for terminal atoms of 0.01
Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C86) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C90)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C73) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C71) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C56)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C46)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O22) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O25)
\\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O20) \\sim Ueq,
Uanis(O17) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(O13)
\\sim Ueq, Uanis(Si11) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Si13) \\sim Ueq, Uanis(Si15) \\sim Ueq, Uanis(O13) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(Si13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Si1A) \\sim Ueq, Uanis(O0AA) \\sim Ueq, Uanis(Si0A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C59)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4AA) \\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(C6AA) \\sim Ueq,
Uanis(C7AA) \\sim Ueq, Uanis(Si8) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O19)
\\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O9) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(H33A)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C83)=Sof(H83A)=Sof(H83B)=
 Sof(H83C)=1-FVAR(1)
 Sof(H33)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C65)=Sof(H65A)=Sof(H65B)=
 Sof(H65C)=FVAR(1)
 Sof(H27C)=Sof(H27D)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C72)=Sof(H72A)=
 Sof(H72B)=Sof(H72C)=Sof(C73)=Sof(H73)=1-FVAR(2)
 Sof(H27A)=Sof(H27B)=Sof(C49)=Sof(H49)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C67)=
 Sof(H67A)=Sof(H67B)=Sof(H67C)=FVAR(2)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75A)=Sof(H75B)=1-FVAR(3)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C64)=Sof(H64)=Sof(C76)=Sof(H76A)=Sof(H76B)=
 Sof(H76C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=FVAR(3)
 Sof(H43C)=Sof(H43D)=Sof(C78)=Sof(H78)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=1-FVAR(4)
 Sof(H43A)=Sof(H43B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(4)
 Sof(Si1A)=Sof(Si0A)=Sof(O0AA)=1-FVAR(5)
 Sof(Si12)=Sof(Si13)=Sof(O24)=FVAR(5)
6.a Riding coordinates:
 N1(H1), C54(H54A,H54B,H54C), C54(H54D,H54E,H54F), C55(H55A,H55B,H55C),
 C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C89(H89A,H89B,H89C)
6.b Ternary CH refined with riding coordinates:
 C6(H6), C22(H22), C24(H24), C33(H33), C33(H33A), C45(H45), C49(H49), C52(H52),
  C53(H53), C63(H63), C64(H64), C69(H69), C73(H73), C74(H74), C78(H78),
 C84(H84), C85(H85), C91(H91), C94(H94), C1AA(H1AA), C5AA(H5AA)
6.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
 C21(H21A,H21B), C26(H26A,H26B), C27(H27A,H27B), C27(H27C,H27D), C28(H28A,H28B),
  C29(H29A,H29B), C31(H31A,H31B), C34(H34A,H34B), C37(H37A,H37B), C41(H41A,
 H41B), C43(H43A,H43B), C43(H43C,H43D), C51(H51A,H51B), C57(H57A,H57B),
 C58(H58A,H58B), C75(H75A,H75B), C86(H86A,H86B), C87(H87A,H87B), C0AA(H0AA,
 H0AB), C4AA(H4AA,H4AB)
6.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N4(H4), C8(H8), C9(H9), C10(H10), C12(H12), C15(H15),
 C19(H19), C20(H20), C25(H25), C32(H32), C35(H35), C36(H36), C38(H38), C39(H39),
  C42(H42), C44(H44), C48(H48), C50(H50)
6.e Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C70(H70A,
 H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C76(H76A,H76B,H76C),
 C77(H77A,H77B,H77C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,
 H83C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C93(H93A,H93B,H93C), C95(H95A,
 H95B,H95C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C),
 C99(H99A,H99B,H99C), C100(H10A,H10B,H10C), C3AA(H3AA,H3AB,H3AC), C2AA(H2AA,
 H2AB,H2AC), C7AA(H7AA,H7AB,H7AC), C6AA(H6AA,H6AB,H6AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.29299(18) 0.6918(2) 0.41377(7) 0.0882(11) Uani 1 1 d . . . . .
Si1 Si 0.4572(2) 0.5365(2) 0.60447(8) 0.0505(9) Uani 1 1 d . . . . .
Si2 Si 0.4846(3) 0.3865(3) 0.67936(9) 0.0602(11) Uani 1 1 d . . . . .
Si3 Si 0.5983(2) 0.5039(3) 0.64880(8) 0.0536(10) Uani 1 1 d . . . . .
Si4 Si 0.3446(2) 0.4193(2) 0.63471(9) 0.0515(9) Uani 1 1 d . U . . .
Si5 Si 0.5255(3) 0.4072(3) 0.56503(9) 0.0615(11) Uani 1 1 d D . . . .
Si6 Si 0.4126(3) 0.2883(3) 0.59573(10) 0.0652(12) Uani 1 1 d . . . . .
Si7 Si 0.5518(3) 0.2555(3) 0.63994(12) 0.0743(14) Uani 1 1 d D U . . .
Si8 Si 0.6652(3) 0.3743(3) 0.60868(12) 0.0782(14) Uani 1 1 d D U . . .
Si9 Si 0.2246(3) 0.7876(3) 0.70265(12) 0.0803(15) Uani 1 1 d D U . . .
Si10 Si 0.1497(5) 0.8918(3) 0.61998(12) 0.0936(19) Uani 1 1 d D . . . .
Si11 Si 0.0786(3) 0.7656(4) 0.65996(14) 0.0990(19) Uani 1 1 d D U . . .
Si12 Si 0.1756(5) 1.0412(4) 0.69097(17) 0.090(3) Uani 0.740(13) 1 d D U P A 1
Si13 Si 0.2884(6) 0.9159(5) 0.66109(16) 0.087(2) Uani 0.740(13) 1 d D U P A 1
Si14 Si 0.0290(4) 1.0058(4) 0.65121(17) 0.115(2) Uani 1 1 d D U . . .
Si15 Si 0.1218(5) 0.9142(5) 0.73391(16) 0.125(2) Uani 1 1 d D U . . .
Si16 Si -0.0261(7) 0.8738(6) 0.6919(2) 0.155(3) Uani 1 1 d D U . . .
O1 O 0.4721(6) 0.8052(6) 0.4486(2) 0.053(2) Uani 1 1 d . U . . .
O2 O 0.5499(7) 0.4564(6) 0.6735(2) 0.060(3) Uani 1 1 d . . . . .
O3 O 0.3817(7) 0.6799(7) 0.5090(2) 0.067(3) Uani 1 1 d . U . . .
O4 O 0.4766(6) 0.2510(6) 0.6173(2) 0.071(3) Uani 1 1 d D . . . .
O5 O 0.4631(8) 0.3368(7) 0.5718(2) 0.076(3) Uani 1 1 d . . . . .
O6 O 0.1957(7) 0.8081(7) 0.4977(3) 0.069(3) Uani 1 1 d . U . . .
O7 O 0.3772(5) 0.4962(6) 0.6189(2) 0.053(2) Uani 1 1 d . . . . .
O8 O 0.3989(6) 0.4057(6) 0.6627(2) 0.059(3) Uani 1 1 d . . . . .
O9 O 0.6117(7) 0.3900(7) 0.5803(2) 0.078(3) Uani 1 1 d D U . . .
O10 O 0.4879(6) 0.4866(6) 0.5774(2) 0.060(3) Uani 1 1 d . . . . .
O11 O 0.5300(7) 0.5416(7) 0.6279(2) 0.068(3) Uani 1 1 d . . . . .
O12 O 0.1070(6) 0.6455(7) 0.4586(3) 0.079(4) Uani 1 1 d . U . . .
O13 O 0.1047(6) 1.0418(7) 0.6658(3) 0.076(3) Uani 1 1 d D U . . .
O14 O 0.5226(7) 0.3050(6) 0.6677(2) 0.072(3) Uani 1 1 d D . . . .
O15 O 0.3537(8) 0.3468(7) 0.6132(3) 0.073(3) Uani 1 1 d . . . . .
O16 O 0.1003(7) 0.8208(7) 0.6332(3) 0.088(4) Uani 1 1 d D . . . .
O17 O 0.1848(9) 0.8441(8) 0.7265(3) 0.108(4) Uani 1 1 d D U . . .
O18 O 0.1546(7) 0.7538(7) 0.6813(3) 0.085(3) Uani 1 1 d D U . . .
O19 O 0.6548(8) 0.4458(7) 0.6299(3) 0.087(3) Uani 1 1 d D U . . .
O20 O 0.2849(7) 0.8394(7) 0.6827(2) 0.089(4) Uani 1 1 d D U . . .
O21 O 0.6293(7) 0.2973(7) 0.6244(3) 0.088(3) Uani 1 1 d D U . . .
O22 O 0.0897(11) 0.9630(9) 0.6284(3) 0.120(5) Uani 1 1 d D U . . .
O23 O 0.2402(8) 0.8935(10) 0.6333(3) 0.109(5) Uani 1 1 d D U . . .
O24 O 0.2451(11) 0.9914(9) 0.6749(4) 0.096(6) Uani 0.740(13) 1 d D U P A 1
O25 O 0.0050(10) 0.7963(10) 0.6774(4) 0.140(5) Uani 1 1 d D U . . .
O26 O 0.0349(10) 0.9046(15) 0.7167(4) 0.166(7) Uani 1 1 d D U . . .
O27 O 0.1651(11) 0.9900(8) 0.7193(3) 0.124(4) Uani 1 1 d D U . . .
O28 O -0.0172(13) 0.9481(11) 0.6720(5) 0.163(8) Uani 1 1 d D U . . .
N1 N 0.3617(7) 0.8118(7) 0.4781(2) 0.045(2) Uani 1 1 d . . . . .
H1 H 0.326963 0.849321 0.477512 0.054 Uiso 1 1 d R . . . .
N2 N 0.4885(7) 0.7301(7) 0.5327(2) 0.052(3) Uani 1 1 d . U . . .
H2 H 0.513633 0.772428 0.536779 0.063 Uiso 1 1 calc R . . . .
N3 N 0.0934(8) 0.7929(8) 0.5292(3) 0.062(3) Uani 1 1 d . U . . .
H3 H 0.063743 0.759675 0.538196 0.074 Uiso 1 1 calc R . . . .
N4 N 0.2115(9) 0.6512(8) 0.4899(3) 0.071(4) Uani 1 1 d . U . . .
H4 H 0.262674 0.641317 0.492921 0.085 Uiso 1 1 calc R . . . .
C1 C 0.4005(8) 0.8046(8) 0.4517(3) 0.043(3) Uani 1 1 d . U . . .
C2 C 0.4261(7) 0.7356(8) 0.5153(3) 0.043(3) Uani 1 1 d . U . . .
C3 C 0.1509(9) 0.7662(9) 0.5128(3) 0.056(4) Uani 1 1 d . U . . .
C4 C 0.1785(9) 0.6393(10) 0.4632(4) 0.062(4) Uani 1 1 d . U . . .
C5 C 0.3430(12) 0.7948(11) 0.4273(3) 0.074(5) Uani 1 1 d . . . . .
C6 C 0.4119(8) 0.8143(8) 0.5037(3) 0.049(3) Uani 1 1 d . . . . .
H6 H 0.465385 0.836474 0.498596 0.058 Uiso 1 1 calc R . . . .
C7 C 0.0748(10) 0.8728(9) 0.5336(4) 0.063(4) Uani 1 1 d . . . . .
H7A H 0.021008 0.884258 0.525628 0.076 Uiso 1 1 calc R . . . .
H7B H 0.115073 0.904404 0.523703 0.076 Uiso 1 1 calc R . . . .
C8 C 0.3681(15) 1.1063(12) 0.5008(4) 0.085(6) Uani 1 1 d . . . . .
H8 H 0.369111 1.157122 0.494304 0.102 Uiso 1 1 calc R . . . .
C9 C 0.3002(10) 0.9846(12) 0.5070(4) 0.069(4) Uani 1 1 d . . . . .
H9 H 0.253574 0.953922 0.504802 0.083 Uiso 1 1 calc R . . . .
C10 C 0.2684(11) 0.5217(12) 0.5455(4) 0.076(5) Uani 1 1 d . . . . .
H10 H 0.318374 0.547706 0.544033 0.091 Uiso 1 1 calc R . . . .
C11 C 0.3695(9) 0.9500(11) 0.5186(3) 0.063(4) Uani 1 1 d . . . . .
C12 C 0.4373(13) 1.0733(13) 0.5129(5) 0.087(6) Uani 1 1 d . . . . .
H12 H 0.484614 1.102884 0.515181 0.104 Uiso 1 1 calc R . . . .
C13 C 0.3502(13) 0.2165(11) 0.5765(4) 0.082(6) Uani 1 1 d D . . . .
H13A H 0.315309 0.243770 0.562992 0.099 Uiso 1 1 calc R . . . .
H13B H 0.387016 0.183908 0.565470 0.099 Uiso 1 1 calc R . . . .
C14 C 0.1952(11) 0.5620(11) 0.5434(4) 0.078(5) Uani 1 1 d . U . . .
C15 C 0.2522(10) 0.7997(11) 0.4264(3) 0.070(5) Uani 1 1 d . . . . .
H15 H 0.215379 0.809970 0.441160 0.084 Uiso 1 1 calc R . . . .
C16 C 0.2362(12) 0.4304(11) 0.6442(5) 0.087(4) Uani 1 1 d D U . . .
H16A H 0.230170 0.481149 0.652857 0.104 Uiso 1 1 calc R . . . .
H16B H 0.205266 0.431346 0.626452 0.104 Uiso 1 1 calc R . . . .
C17 C 0.3704(10) 0.8688(9) 0.5262(3) 0.056(4) Uani 1 1 d . . . . .
H17A H 0.314074 0.851834 0.529082 0.067 Uiso 1 1 calc R . . . .
H17B H 0.399013 0.863077 0.544313 0.067 Uiso 1 1 calc R . . . .
C18 C 0.0754(10) 0.8925(12) 0.5655(4) 0.079(5) Uani 1 1 d . U . . .
H18A H 0.056830 0.945556 0.567674 0.094 Uiso 1 1 calc R . . . .
H18B H 0.035298 0.859761 0.575009 0.094 Uiso 1 1 calc R . . . .
C19 C 0.4371(11) 0.9971(11) 0.5216(4) 0.073(5) Uani 1 1 d . . . . .
H19 H 0.484612 0.976824 0.529737 0.087 Uiso 1 1 calc R . . . .
C20 C 0.2947(13) 1.0605(14) 0.4985(4) 0.090(6) Uani 1 1 d . . . . .
H20 H 0.245810 1.081257 0.491523 0.108 Uiso 1 1 calc R . . . .
C21 C 0.4407(13) 0.6384(10) 0.5923(4) 0.079(5) Uani 1 1 d . . . . .
H21A H 0.396017 0.640298 0.578529 0.095 Uiso 1 1 calc R . . . .
H21B H 0.426166 0.670737 0.608495 0.095 Uiso 1 1 calc R . . . .
C22 C 0.3273(10) 0.6095(11) 0.4418(4) 0.074(5) Uani 1 1 d . U . . .
H22 H 0.362020 0.617163 0.458708 0.089 Uiso 1 1 calc R . . . .
C23 C 0.2369(13) 0.6159(13) 0.4408(5) 0.088(6) Uani 1 1 d . U . . .
C24 C 0.1605(11) 0.6805(10) 0.5132(4) 0.065(4) Uani 1 1 d . U . . .
H24 H 0.105458 0.658784 0.510304 0.078 Uiso 1 1 calc R . . . .
C25 C 0.2671(14) 0.4449(14) 0.5498(5) 0.094(6) Uani 1 1 d . U . . .
H25 H 0.316733 0.419501 0.553016 0.112 Uiso 1 1 calc R . . . .
C26 C 0.1916(13) 0.6483(11) 0.5413(4) 0.081(5) Uani 1 1 d . U . . .
H26A H 0.246419 0.668580 0.544626 0.097 Uiso 1 1 calc R . . . .
H26B H 0.156449 0.667447 0.556497 0.097 Uiso 1 1 calc R . . . .
C27 C 0.4636(10) 0.3805(12) 0.7180(3) 0.078(5) Uani 1 1 d D U . . .
H27A H 0.457264 0.432759 0.725197 0.093 Uiso 0.43(5) 1 calc R . P B 1
H27B H 0.411071 0.354606 0.720494 0.093 Uiso 0.43(5) 1 calc R . P B 1
H27C H 0.433907 0.426874 0.723452 0.093 Uiso 0.57(5) 1 calc R . P B 2
H27D H 0.426675 0.337135 0.721064 0.093 Uiso 0.57(5) 1 calc R . P B 2
C28 C 0.5219(12) 0.6566(11) 0.5467(3) 0.072(5) Uani 1 1 d . . . . .
H28A H 0.487078 0.612888 0.541886 0.086 Uiso 1 1 calc R . . . .
H28B H 0.577074 0.646078 0.539795 0.086 Uiso 1 1 calc R . . . .
C29 C 0.1560(10) 0.8844(11) 0.5811(3) 0.071(4) Uani 1 1 d D U . . .
H29A H 0.193275 0.924018 0.574192 0.085 Uiso 1 1 calc R . . . .
H29B H 0.179732 0.834607 0.576258 0.085 Uiso 1 1 calc R . . . .
C31 C 0.2750(16) 0.7069(13) 0.7197(5) 0.109(6) Uani 1 1 d D U . . .
H31A H 0.328322 0.724351 0.726453 0.131 Uiso 1 1 calc R . . . .
H31B H 0.242984 0.692726 0.736449 0.131 Uiso 1 1 calc R . . . .
C32 C 0.2847(14) 0.5827(14) 0.3950(5) 0.102(7) Uani 1 1 d . U . . .
H32 H 0.286031 0.569251 0.375716 0.122 Uiso 1 1 calc R . . . .
C33 C 0.2954(14) 0.1641(12) 0.5948(4) 0.103(6) Uani 1 1 d D U . . .
H33 H 0.267241 0.196663 0.608905 0.123 Uiso 0.60(4) 1 calc R . P C 1
H33A H 0.240589 0.185725 0.591303 0.123 Uiso 0.40(4) 1 calc R . P C 2
C34 C 0.6632(12) 0.5720(11) 0.6638(4) 0.080(4) Uani 1 1 d D U . . .
H34A H 0.710433 0.544144 0.671303 0.096 Uiso 1 1 calc R . . . .
H34B H 0.683273 0.604073 0.648295 0.096 Uiso 1 1 calc R . . . .
C35 C 0.2353(14) 0.7842(13) 0.3964(4) 0.091(6) Uani 1 1 d . U . . .
H35 H 0.183080 0.785131 0.388239 0.109 Uiso 1 1 calc R . . . .
C36 C 0.2117(14) 0.5995(15) 0.4117(5) 0.104(7) Uani 1 1 d . U . . .
H36 H 0.157947 0.599724 0.404860 0.124 Uiso 1 1 calc R . . . .
C37 C 0.523(2) 0.4311(16) 0.5262(3) 0.066(8) Uani 0.61(4) 1 d D U P D 2
H37A H 0.501467 0.483412 0.524971 0.079 Uiso 0.61(4) 1 calc R . P D 2
H37B H 0.579588 0.433506 0.520069 0.079 Uiso 0.61(4) 1 calc R . P D 2
C38 C 0.1931(15) 0.4005(15) 0.5495(6) 0.105(7) Uani 1 1 d . U . . .
H38 H 0.193222 0.346668 0.549350 0.125 Uiso 1 1 calc R . . . .
C39 C 0.3553(15) 0.5906(14) 0.4137(6) 0.103(7) Uani 1 1 d . U . . .
H39 H 0.409990 0.584440 0.408262 0.124 Uiso 1 1 calc R . . . .
C41 C 0.5228(11) 0.6688(14) 0.5781(4) 0.092(7) Uani 1 1 d . . . . .
H41A H 0.529164 0.723485 0.582101 0.110 Uiso 1 1 calc R . . . .
H41B H 0.569451 0.641748 0.586291 0.110 Uiso 1 1 calc R . . . .
C42 C 0.3060(15) 0.7679(15) 0.3816(5) 0.105(7) Uani 1 1 d . U . . .
H42 H 0.309579 0.753511 0.362421 0.126 Uiso 1 1 calc R . . . .
C43 C 0.5805(14) 0.1576(13) 0.6504(5) 0.100(4) Uani 1 1 d D U . . .
H43A H 0.542315 0.140574 0.665091 0.120 Uiso 0.60(3) 1 calc R . P E 1
H43B H 0.572787 0.124160 0.633949 0.120 Uiso 0.60(3) 1 calc R . P E 1
H43C H 0.529653 0.128345 0.651606 0.120 Uiso 0.40(3) 1 calc R . P E 2
H43D H 0.611311 0.136111 0.634506 0.120 Uiso 0.40(3) 1 calc R . P E 2
C44 C 0.3700(12) 0.7768(12) 0.4000(3) 0.079(5) Uani 1 1 d . . . . .
H44 H 0.425088 0.771478 0.394946 0.095 Uiso 1 1 calc R . . . .
C45 C 0.288(2) 0.6339(18) 0.7017(6) 0.127(6) Uani 1 1 d . U . . .
H45 H 0.234948 0.612362 0.695956 0.152 Uiso 1 1 calc R . . . .
C46 C 0.586(2) 0.6880(17) 0.6718(7) 0.144(9) Uani 1 1 d D U . . .
H46A H 0.623194 0.726965 0.664877 0.216 Uiso 1 1 calc GR . . . .
H46B H 0.547410 0.710962 0.684798 0.216 Uiso 1 1 calc GR . . . .
H46C H 0.557285 0.665227 0.656008 0.216 Uiso 1 1 calc GR . . . .
C48 C 0.1241(16) 0.5223(15) 0.5464(6) 0.111(7) Uani 1 1 d . U . . .
H48 H 0.074592 0.549345 0.546265 0.133 Uiso 1 1 calc R . . . .
C49 C 0.527(2) 0.339(3) 0.7369(5) 0.102(10) Uani 0.43(5) 1 d D U P B 1
H49 H 0.526538 0.283821 0.732299 0.123 Uiso 0.43(5) 1 calc R . P B 1
C50 C 0.1224(19) 0.4423(19) 0.5496(7) 0.134(10) Uani 1 1 d . U . . .
H50 H 0.072132 0.417207 0.551744 0.160 Uiso 1 1 calc R . . . .
C51 C -0.0499(17) 1.0748(17) 0.6371(7) 0.145(6) Uani 1 1 d D U . . .
H51A H -0.096059 1.046421 0.629145 0.174 Uiso 1 1 calc R . . . .
H51B H -0.070200 1.107304 0.652515 0.174 Uiso 1 1 calc R . . . .
C52 C 0.1933(16) 0.3724(15) 0.6641(5) 0.142(6) Uani 1 1 d D U . . .
H52 H 0.235289 0.342775 0.674478 0.170 Uiso 1 1 calc R . . . .
C53 C -0.0095(19) 1.1250(19) 0.6138(8) 0.180(7) Uani 1 1 d D U . . .
H53 H 0.014441 1.091416 0.599061 0.216 Uiso 1 1 calc R . . . .
C54 C 0.5075(19) 0.3497(19) 0.7689(5) 0.136(8) Uani 1 1 d D U . . .
H54A H 0.464070 0.386787 0.771171 0.203 Uiso 0.43(5) 1 d R . P B 1
H54B H 0.556239 0.368107 0.778241 0.203 Uiso 0.43(5) 1 d R . P B 1
H54C H 0.491130 0.301277 0.777131 0.203 Uiso 0.43(5) 1 d R . P B 1
H54D H 0.472880 0.390417 0.775921 0.203 Uiso 0.57(5) 1 d R . P B 2
H54E H 0.554280 0.343897 0.781221 0.203 Uiso 0.57(5) 1 d R . P B 2
H54F H 0.476990 0.302137 0.768371 0.203 Uiso 0.57(5) 1 d R . P B 2
C55 C 0.337(2) 0.573(2) 0.7209(7) 0.144(7) Uani 1 1 d . U . . .
H55A H 0.389324 0.595689 0.725135 0.216 Uiso 1 1 d R . . . .
H55B H 0.345124 0.524919 0.710835 0.216 Uiso 1 1 d R . . . .
H55C H 0.307824 0.562999 0.738406 0.216 Uiso 1 1 d R . . . .
C56 C 0.231(2) 0.133(3) 0.5741(7) 0.106(14) Uani 0.60(4) 1 d D U P C 1
H56A H 0.186331 0.169117 0.572461 0.158 Uiso 0.60(4) 1 calc GR . P C 1
H56B H 0.209929 0.084388 0.581149 0.158 Uiso 0.60(4) 1 calc GR . P C 1
H56C H 0.255227 0.124928 0.555583 0.158 Uiso 0.60(4) 1 calc GR . P C 1
C57 C 0.106(2) 0.920(2) 0.7722(5) 0.160(6) Uani 1 1 d D U . . .
H57A H 0.074318 0.967348 0.774605 0.192 Uiso 1 1 calc DR . . . .
H57B H 0.068641 0.878365 0.776310 0.192 Uiso 1 1 calc R . . . .
C58 C 0.2120(16) 1.1373(12) 0.7005(7) 0.138(6) Uani 1 1 d D U . A 1
H58A H 0.231714 1.161181 0.682991 0.165 Uiso 1 1 calc DR . . A 1
H58B H 0.164243 1.166702 0.706574 0.165 Uiso 1 1 calc R . . A 1
C59 C 0.337(2) 0.6456(19) 0.6780(7) 0.142(7) Uani 1 1 d . U . . .
H59A H 0.307133 0.676480 0.664361 0.212 Uiso 1 1 calc GR . . . .
H59B H 0.350161 0.596569 0.669603 0.212 Uiso 1 1 calc GR . . . .
H59C H 0.386131 0.671787 0.683563 0.212 Uiso 1 1 calc GR . . . .
C61 C 0.507(4) 0.418(4) 0.4745(8) 0.086(16) Uani 0.39(4) 1 d D U P D 2
H61A H 0.465750 0.452050 0.466978 0.129 Uiso 0.39(4) 1 calc GR . P D 2
H61B H 0.515725 0.375986 0.461363 0.129 Uiso 0.39(4) 1 calc GR . P D 2
H61C H 0.557392 0.445667 0.477217 0.129 Uiso 0.39(4) 1 calc GR . P D 2
C62 C 0.498(3) 0.299(2) 0.5020(12) 0.066(14) Uani 0.39(4) 1 d D U P D 2
H62A H 0.556505 0.291824 0.503748 0.099 Uiso 0.39(4) 1 calc GR . P D 2
H62B H 0.479695 0.278051 0.484076 0.099 Uiso 0.39(4) 1 calc GR . P D 2
H62C H 0.470852 0.272492 0.517450 0.099 Uiso 0.39(4) 1 calc GR . P D 2
C63 C 0.6346(13) 0.6262(13) 0.6873(5) 0.110(6) Uani 1 1 d D U . . .
H63 H 0.602588 0.599988 0.702234 0.132 Uiso 1 1 calc R . . . .
C64 C 0.536(3) 0.366(2) 0.5040(6) 0.098(12) Uani 0.61(4) 1 d D U P D 1
H64 H 0.577888 0.325071 0.505770 0.118 Uiso 0.61(4) 1 calc R . P D 1
C65 C 0.343(4) 0.102(3) 0.6110(14) 0.17(2) Uani 0.60(4) 1 d D U P C 1
H65A H 0.331882 0.050628 0.604216 0.250 Uiso 0.60(4) 1 d R . P C 1
H65B H 0.325722 0.106468 0.630606 0.250 Uiso 0.60(4) 1 d R . P C 1
H65C H 0.401162 0.111938 0.609756 0.250 Uiso 0.60(4) 1 d R . P C 1
C66 C 0.7096(19) 0.669(2) 0.6991(8) 0.169(12) Uani 1 1 d D U . . .
H66A H 0.725352 0.646766 0.717097 0.254 Uiso 1 1 calc DGR . . . .
H66B H 0.696207 0.722606 0.701741 0.254 Uiso 1 1 calc DGR . . . .
H66C H 0.754398 0.664563 0.685761 0.254 Uiso 1 1 calc GR . . . .
C67 C 0.613(3) 0.371(3) 0.7322(11) 0.090(13) Uani 0.43(5) 1 d D U P B 1
H67A H 0.632404 0.358989 0.713227 0.135 Uiso 0.43(5) 1 d R . P B 1
H67B H 0.650304 0.349129 0.746037 0.135 Uiso 0.43(5) 1 d R . P B 1
H67C H 0.611374 0.426129 0.734597 0.135 Uiso 0.43(5) 1 d R . P B 1
C68 C 0.674(3) 0.181(2) 0.6916(8) 0.106(8) Uani 0.60(3) 1 d D U P E 1
H68A H 0.640732 0.226736 0.692451 0.159 Uiso 0.60(3) 1 calc GR . P E 1
H68B H 0.730184 0.193866 0.695655 0.159 Uiso 0.60(3) 1 calc GR . P E 1
H68C H 0.654576 0.144246 0.705530 0.159 Uiso 0.60(3) 1 calc GR . P E 1
C69 C 0.6680(17) 0.145(2) 0.6617(8) 0.108(6) Uani 0.60(3) 1 d D U P E 1
H69 H 0.702736 0.178292 0.649591 0.130 Uiso 0.60(3) 1 calc R . P E 1
C70 C 0.711(3) 0.0665(19) 0.6617(10) 0.116(8) Uani 0.60(3) 1 d D U P E 1
H70A H 0.769151 0.073718 0.663528 0.173 Uiso 0.60(3) 1 calc GR . P E 1
H70B H 0.699071 0.040063 0.644101 0.173 Uiso 0.60(3) 1 calc GR . P E 1
H70C H 0.691005 0.036327 0.677534 0.173 Uiso 0.60(3) 1 calc GR . P E 1
C71 C 0.293(5) 0.148(4) 0.6270(6) 0.120(19) Uani 0.40(4) 1 d D U P C 2
H71A H 0.237370 0.150040 0.633582 0.180 Uiso 0.40(4) 1 calc GR . P C 2
H71B H 0.324947 0.187107 0.636777 0.180 Uiso 0.40(4) 1 calc GR . P C 2
H71C H 0.316180 0.098286 0.630760 0.180 Uiso 0.40(4) 1 calc GR . P C 2
C72 C 0.606(3) 0.430(3) 0.7408(13) 0.129(15) Uani 0.57(5) 1 d D U P B 2
H72A H 0.650692 0.414478 0.728718 0.194 Uiso 0.57(5) 1 calc GR . P B 2
H72B H 0.624759 0.433166 0.760313 0.194 Uiso 0.57(5) 1 calc GR . P B 2
H72C H 0.586461 0.480078 0.734856 0.194 Uiso 0.57(5) 1 calc GR . P B 2
C73 C 0.5361(14) 0.371(3) 0.7387(5) 0.091(9) Uani 0.57(5) 1 d D U P B 2
H73 H 0.563700 0.324318 0.731899 0.109 Uiso 0.57(5) 1 calc R . P B 2
C74 C 0.478(2) 0.3854(18) 0.5034(6) 0.059(12) Uani 0.39(4) 1 d D U P D 2
H74 H 0.418183 0.392629 0.505353 0.071 Uiso 0.39(4) 1 calc R . P D 2
C75 C 0.569(3) 0.413(2) 0.5287(4) 0.060(12) Uani 0.39(4) 1 d D U P D 1
H75A H 0.564624 0.467085 0.522927 0.071 Uiso 0.39(4) 1 calc R . P D 1
H75B H 0.626768 0.401657 0.530346 0.071 Uiso 0.39(4) 1 calc R . P D 1
C76 C 0.566(3) 0.393(3) 0.4746(7) 0.102(12) Uani 0.61(4) 1 d D U P D 1
H76A H 0.538879 0.441033 0.469849 0.153 Uiso 0.61(4) 1 calc GR . P D 1
H76B H 0.553211 0.355058 0.460421 0.153 Uiso 0.61(4) 1 calc GR . P D 1
H76C H 0.624300 0.401475 0.475254 0.153 Uiso 0.61(4) 1 calc GR . P D 1
C77 C 0.463(3) 0.309(3) 0.5047(13) 0.112(18) Uani 0.61(4) 1 d D U P D 1
H77A H 0.440488 0.304150 0.485836 0.169 Uiso 0.61(4) 1 calc GR . P D 1
H77B H 0.421829 0.328518 0.517522 0.169 Uiso 0.61(4) 1 calc GR . P D 1
H77C H 0.481827 0.259536 0.511284 0.169 Uiso 0.61(4) 1 calc GR . P D 1
C78 C 0.629(4) 0.139(4) 0.6775(10) 0.123(13) Uani 0.40(3) 1 d D U P E 2
H78 H 0.593641 0.159959 0.692490 0.148 Uiso 0.40(3) 1 calc R . P E 2
C79 C 0.699(4) 0.198(4) 0.6766(18) 0.138(18) Uani 0.40(3) 1 d D U P E 2
H79A H 0.673908 0.248759 0.676807 0.207 Uiso 0.40(3) 1 d R . P E 2
H79B H 0.731558 0.192749 0.659637 0.207 Uiso 0.40(3) 1 d R . P E 2
H79C H 0.733238 0.192589 0.693207 0.207 Uiso 0.40(3) 1 d R . P E 2
C80 C 0.669(5) 0.070(4) 0.6930(19) 0.16(2) Uani 0.40(3) 1 d D U P E 2
H80A H 0.638889 0.062387 0.710388 0.235 Uiso 0.40(3) 1 d R . P E 2
H80B H 0.726088 0.079247 0.697408 0.235 Uiso 0.40(3) 1 d R . P E 2
H80C H 0.664499 0.025047 0.681098 0.235 Uiso 0.40(3) 1 d R . P E 2
C81 C 0.150(2) 0.3192(16) 0.6432(7) 0.171(8) Uani 1 1 d D U . . .
H81A H 0.097756 0.340956 0.638106 0.256 Uiso 1 1 calc GR . . . .
H81B H 0.141919 0.269538 0.651954 0.256 Uiso 1 1 calc DGR . . . .
H81C H 0.183236 0.313428 0.626330 0.256 Uiso 1 1 calc GR . . . .
C82 C 0.134(2) 0.409(2) 0.6860(7) 0.168(8) Uani 1 1 d D U . . .
H82A H 0.164474 0.441897 0.698800 0.252 Uiso 1 1 calc DGR . . . .
H82B H 0.107356 0.369014 0.696834 0.252 Uiso 1 1 calc GR . . . .
H82C H 0.093369 0.439164 0.676124 0.252 Uiso 1 1 calc GR . . . .
C83 C 0.287(5) 0.082(2) 0.5827(14) 0.12(2) Uani 0.40(4) 1 d D U P C 2
H83A H 0.256927 0.083945 0.565026 0.179 Uiso 0.40(4) 1 calc GR . P C 2
H83B H 0.258269 0.050265 0.596199 0.179 Uiso 0.40(4) 1 calc GR . P C 2
H83C H 0.340821 0.061039 0.579279 0.179 Uiso 0.40(4) 1 calc GR . P C 2
C84 C 0.0808(18) 0.6376(18) 0.6214(7) 0.126(6) Uani 1 1 d . U . . .
H84 H 0.063186 0.670247 0.605408 0.151 Uiso 1 1 calc R . . . .
C85 C -0.1799(19) 0.9258(19) 0.7176(7) 0.204(8) Uani 1 1 d D U . . .
H85 H -0.169466 0.978386 0.710711 0.244 Uiso 1 1 calc R . . . .
C86 C 0.0494(18) 0.6687(13) 0.6480(6) 0.121(6) Uani 1 1 d D U . . .
H86A H 0.064854 0.633007 0.663061 0.145 Uiso 1 1 calc R . . . .
H86B H -0.010159 0.667675 0.646734 0.145 Uiso 1 1 calc R . . . .
C87 C -0.1340(15) 0.861(2) 0.7021(8) 0.179(7) Uani 1 1 d D U . . .
H87A H -0.164530 0.849191 0.684796 0.215 Uiso 1 1 calc R . . . .
H87B H -0.136962 0.815228 0.714194 0.215 Uiso 1 1 calc R . . . .
C88 C -0.2695(16) 0.900(3) 0.7184(8) 0.212(10) Uani 1 1 d D U . . .
H88A H -0.284518 0.879014 0.700085 0.318 Uiso 1 1 calc GR . . . .
H88B H -0.303954 0.943952 0.722522 0.318 Uiso 1 1 calc GR . . . .
H88C H -0.276708 0.861637 0.732929 0.318 Uiso 1 1 calc GR . . . .
C89 C 0.1764(18) 0.6302(19) 0.6213(7) 0.134(7) Uani 1 1 d . U . . .
H89A H 0.198399 0.680239 0.616784 0.201 Uiso 1 1 d R . . . .
H89B H 0.194319 0.593349 0.607294 0.201 Uiso 1 1 d R . . . .
H89C H 0.195489 0.614619 0.639934 0.201 Uiso 1 1 d R . . . .
C90 C 0.046(2) 0.5472(18) 0.6166(7) 0.139(7) Uani 1 1 d . U . . .
H90A H 0.086219 0.511020 0.623581 0.208 Uiso 1 1 calc GR . . . .
H90B H 0.036789 0.538285 0.596568 0.208 Uiso 1 1 calc GR . . . .
H90C H -0.004530 0.540490 0.626902 0.208 Uiso 1 1 calc GR . . . .
C91 C 0.2782(19) 1.1492(18) 0.7230(6) 0.167(7) Uani 1 1 d D U . A 1
H91 H 0.270465 1.111639 0.738543 0.201 Uiso 1 1 calc R . . A 1
C93 C 0.121(3) 0.961(3) 0.8229(8) 0.199(10) Uani 1 1 d D U . . .
H93A H 0.105105 1.012235 0.817335 0.298 Uiso 1 1 calc DGR . . . .
H93B H 0.158523 0.964142 0.838892 0.298 Uiso 1 1 calc GR . . . .
H93C H 0.073563 0.931894 0.828371 0.298 Uiso 1 1 calc GR . . . .
C94 C 0.165(2) 0.921(2) 0.7976(7) 0.194(8) Uani 1 1 d D U . . .
H94 H 0.216963 0.945802 0.792919 0.233 Uiso 1 1 calc R . . . .
C95 C 0.177(3) 0.836(2) 0.8062(10) 0.208(10) Uani 1 1 d D U . . .
H95A H 0.159349 0.828749 0.825635 0.312 Uiso 1 1 calc GR . . . .
H95B H 0.234294 0.822949 0.804595 0.312 Uiso 1 1 calc GR . . . .
H95C H 0.145367 0.803384 0.793765 0.312 Uiso 1 1 calc GR . . . .
C96 C 0.3482(17) 1.123(2) 0.7041(8) 0.172(9) Uani 1 1 d D U . A 1
H96A H 0.330819 1.079650 0.692763 0.258 Uiso 1 1 calc DGR . . A 1
H96B H 0.394285 1.108314 0.715720 0.258 Uiso 1 1 calc GR . . A 1
H96C H 0.364107 1.164697 0.691611 0.258 Uiso 1 1 calc DGR . . A 1
C97 C 0.279(3) 1.2313(18) 0.7356(9) 0.184(9) Uani 1 1 d D U . A 1
H97A H 0.295958 1.267271 0.721131 0.275 Uiso 1 1 calc GR . . A 1
H97B H 0.315734 1.233423 0.751513 0.275 Uiso 1 1 calc DGR . . A 1
H97C H 0.224060 1.244477 0.741873 0.275 Uiso 1 1 calc GR . . A 1
C98 C 0.054(2) 1.1842(18) 0.6232(10) 0.199(10) Uani 1 1 d D U . . .
H98A H 0.027150 1.225999 0.632962 0.299 Uiso 1 1 calc DGR . . . .
H98B H 0.082710 1.203759 0.606773 0.299 Uiso 1 1 calc DGR . . . .
H98C H 0.092807 1.160062 0.635985 0.299 Uiso 1 1 calc DGR . . . .
C99 C -0.072(2) 1.179(2) 0.5999(10) 0.195(9) Uani 1 1 d D U . . .
H99A H -0.098322 1.153515 0.584116 0.293 Uiso 1 1 calc GR . . . .
H99B H -0.044658 1.224871 0.593084 0.293 Uiso 1 1 calc DGR . . . .
H99C H -0.113051 1.193728 0.613772 0.293 Uiso 1 1 calc GR . . . .
C100 C -0.150(2) 0.908(3) 0.7479(7) 0.218(10) Uani 1 1 d D U . . .
H10A H -0.109886 0.867077 0.747187 0.327 Uiso 1 1 calc GR . . . .
H10B H -0.195996 0.891285 0.759400 0.327 Uiso 1 1 calc DGR . . . .
H10C H -0.126030 0.953111 0.756176 0.327 Uiso 1 1 calc DGR . . . .
Si1A Si 0.2456(12) 1.0178(12) 0.6996(4) 0.087(8) Uani 0.260(13) 1 d D U P A 2
Si0A Si 0.3288(15) 0.8922(11) 0.6611(4) 0.082(5) Uani 0.260(13) 1 d D U P A 2
O0AA O 0.307(2) 0.9679(18) 0.6796(7) 0.059(10) Uani 0.260(13) 1 d D U P A 2
C3AA C 0.475(2) 0.928(2) 0.6059(7) 0.175(8) Uani 1 1 d D U . A 1
H3AA H 0.426748 0.952223 0.597672 0.263 Uiso 1 1 calc GR . . A 1
H3AB H 0.494928 0.889247 0.593134 0.263 Uiso 1 1 calc GR . . A 1
H3AC H 0.516366 0.966732 0.608895 0.263 Uiso 1 1 calc GR . . A 1
C1AA C 0.4515(18) 0.891(2) 0.6347(6) 0.163(6) Uani 1 1 d D U . A 1
H1AA H 0.428033 0.839349 0.632460 0.195 Uiso 1 1 calc R . . A 1
C0AA C 0.3954(12) 0.9450(16) 0.6517(6) 0.118(5) Uani 1 1 d D U . A 1
H0AA H 0.391588 0.992946 0.640955 0.141 Uiso 1 1 calc R . . A 1
H0AB H 0.423402 0.956968 0.669457 0.141 Uiso 1 1 calc R . . A 1
C2AA C 0.5408(19) 0.889(3) 0.6451(8) 0.181(9) Uani 1 1 d D U . A 1
H2AA H 0.572585 0.856276 0.632697 0.272 Uiso 1 1 calc GR . . A 1
H2AB H 0.542675 0.868932 0.664276 0.272 Uiso 1 1 calc GR . . A 1
H2AC H 0.563278 0.940333 0.644862 0.272 Uiso 1 1 calc GR . . A 1
C5AA C 0.8133(14) 0.4104(15) 0.5785(6) 0.105(5) Uani 1 1 d . U . . .
H5AA H 0.788518 0.397853 0.559921 0.126 Uiso 1 1 calc R . . . .
C4AA C 0.7714(12) 0.3594(13) 0.6000(5) 0.090(4) Uani 1 1 d . U . . .
H4AA H 0.802230 0.363339 0.617773 0.108 Uiso 1 1 calc R . . . .
H4AB H 0.776908 0.306551 0.593403 0.108 Uiso 1 1 calc R . . . .
C7AA C 0.8020(16) 0.4970(16) 0.5824(6) 0.116(6) Uani 1 1 d . U . . .
H7AA H 0.745437 0.510381 0.579119 0.173 Uiso 1 1 calc GR . . . .
H7AB H 0.836329 0.524250 0.569089 0.173 Uiso 1 1 calc GR . . . .
H7AC H 0.817027 0.511153 0.601630 0.173 Uiso 1 1 calc GR . . . .
C6AA C 0.9047(15) 0.3926(18) 0.5755(6) 0.122(6) Uani 1 1 d . U . . .
H6AA H 0.926991 0.379578 0.593940 0.183 Uiso 1 1 calc GR . . . .
H6AB H 0.932772 0.437079 0.568055 0.183 Uiso 1 1 calc GR . . . .
H6AC H 0.911999 0.349740 0.562664 0.183 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C5 2.06(2) . ?
Fe1 C15 2.066(17) . ?
Fe1 C22 2.011(19) . ?
Fe1 C23 2.04(2) . ?
Fe1 C32 2.08(2) . ?
Fe1 C35 2.02(2) . ?
Fe1 C36 2.07(3) . ?
Fe1 C39 2.02(2) . ?
Fe1 C42 2.01(3) . ?
Fe1 C44 2.03(2) . ?
Si1 O7 1.622(10) . ?
Si1 O10 1.608(11) . ?
Si1 O11 1.613(10) . ?
Si1 C21 1.871(17) . ?
Si2 O2 1.631(11) . ?
Si2 O8 1.630(12) . ?
Si2 O14 1.632(11) . ?
Si2 C27 1.839(16) . ?
Si3 O2 1.620(10) . ?
Si3 O11 1.615(11) . ?
Si3 O19 1.620(11) . ?
Si3 C34 1.730(18) . ?
Si4 O7 1.609(10) . ?
Si4 O8 1.592(11) . ?
Si4 O15 1.614(11) . ?
Si4 C16 1.827(19) . ?
Si5 O5 1.617(11) . ?
Si5 O9 1.601(12) . ?
Si5 O10 1.610(12) . ?
Si5 C37 1.859(12) . ?
Si5 C75 1.837(13) . ?
Si6 O4 1.584(12) . ?
Si6 O5 1.619(11) . ?
Si6 O15 1.613(12) . ?
Si6 C13 1.838(18) . ?
Si7 O4 1.618(10) . ?
Si7 O14 1.623(9) . ?
Si7 O21 1.622(9) . ?
Si7 C43 1.82(2) . ?
Si8 O9 1.606(10) . ?
Si8 O19 1.595(10) . ?
Si8 O21 1.628(9) . ?
Si8 C4AA 1.790(19) . ?
Si9 O17 1.618(10) . ?
Si9 O18 1.621(9) . ?
Si9 O20 1.620(9) . ?
Si9 C31 1.803(19) . ?
Si10 O16 1.591(10) . ?
Si10 O22 1.619(10) . ?
Si10 O23 1.597(11) . ?
Si10 C29 1.822(15) . ?
Si11 O16 1.612(10) . ?
Si11 O18 1.601(9) . ?
Si11 O25 1.540(11) . ?
Si11 C86 1.83(2) . ?
Si12 O13 1.646(10) . ?
Si12 O24 1.606(11) . ?
Si12 O27 1.602(11) . ?
Si12 C58 1.82(2) . ?
Si13 O20 1.666(10) . ?
Si13 O23 1.565(10) . ?
Si13 O24 1.616(11) . ?
Si13 C0AA 1.862(19) . ?
Si14 O13 1.538(10) . ?
Si14 O22 1.629(10) . ?
Si14 O28 1.580(11) . ?
Si14 C51 1.87(2) . ?
Si15 O17 1.624(10) . ?
Si15 O26 1.632(11) . ?
Si15 O27 1.636(11) . ?
Si15 C57 1.81(2) . ?
Si16 O25 1.586(12) . ?
Si16 O26 1.614(11) . ?
Si16 O28 1.594(11) . ?
Si16 C87 1.83(2) . ?
O1 C1 1.172(15) . ?
O3 C2 1.239(16) . ?
O6 C3 1.246(19) . ?
O12 C4 1.185(17) . ?
O20 Si0A 1.537(13) . ?
O23 Si0A 1.94(3) . ?
O27 Si1A 1.670(13) . ?
N1 C1 1.388(16) . ?
N1 C6 1.449(16) . ?
N2 C2 1.304(16) . ?
N2 C28 1.53(2) . ?
N3 C3 1.29(2) . ?
N3 C7 1.43(2) . ?
N4 C4 1.37(2) . ?
N4 C24 1.46(2) . ?
C1 C5 1.48(2) . ?
C2 C6 1.48(2) . ?
C3 C24 1.49(2) . ?
C4 C23 1.47(3) . ?
C5 C15 1.48(2) . ?
C5 C44 1.38(2) . ?
C6 C17 1.56(2) . ?
C7 C18 1.53(3) . ?
C8 C12 1.38(3) . ?
C8 C20 1.44(3) . ?
C9 C11 1.38(2) . ?
C9 C20 1.38(3) . ?
C10 C14 1.38(3) . ?
C10 C25 1.34(3) . ?
C11 C17 1.45(2) . ?
C11 C19 1.38(2) . ?
C12 C19 1.38(3) . ?
C13 C33 1.530(13) . ?
C14 C26 1.50(3) . ?
C14 C48 1.35(3) . ?
C15 C35 1.45(2) . ?
C16 C52 1.536(10) . ?
C18 C29 1.50(3) . ?
C21 C41 1.58(3) . ?
C22 C23 1.47(3) . ?
C22 C39 1.43(3) . ?
C23 C36 1.45(3) . ?
C24 C26 1.51(2) . ?
C25 C38 1.43(3) . ?
C27 C49 1.531(14) . ?
C27 C73 1.532(13) . ?
C28 C41 1.48(2) . ?
C31 C45 1.53(4) . ?
C32 C36 1.45(3) . ?
C32 C39 1.45(3) . ?
C33 C56 1.529(13) . ?
C33 C65 1.527(10) . ?
C33 C71 1.527(14) . ?
C33 C83 1.531(14) . ?
C34 C63 1.515(13) . ?
C35 C42 1.37(3) . ?
C37 C74 1.515(13) . ?
C38 C50 1.36(4) . ?
C42 C44 1.36(3) . ?
C43 C69 1.531(13) . ?
C43 C78 1.529(14) . ?
C45 C55 1.60(4) . ?
C45 C59 1.37(4) . ?
C46 C63 1.510(13) . ?
C48 C50 1.39(4) . ?
C49 C54 1.537(14) . ?
C49 C67 1.525(14) . ?
C51 C53 1.540(13) . ?
C52 C81 1.514(13) . ?
C52 C82 1.541(13) . ?
C53 C98 1.521(14) . ?
C53 C99 1.530(13) . ?
C54 C73 1.530(13) . ?
C57 C94 1.520(14) . ?
C58 C91 1.520(13) . ?
C61 C74 1.533(14) . ?
C62 C74 1.534(14) . ?
C63 C66 1.529(13) . ?
C64 C75 1.516(14) . ?
C64 C76 1.531(13) . ?
C64 C77 1.532(14) . ?
C68 C69 1.530(14) . ?
C69 C70 1.530(14) . ?
C72 C73 1.529(14) . ?
C78 C79 1.530(14) . ?
C78 C80 1.532(14) . ?
C84 C86 1.44(4) . ?
C84 C89 1.56(4) . ?
C84 C90 1.68(4) . ?
C85 C87 1.530(14) . ?
C85 C88 1.523(14) . ?
C85 C100 1.526(14) . ?
C91 C96 1.512(13) . ?
C91 C97 1.535(13) . ?
C93 C94 1.542(14) . ?
C94 C95 1.531(14) . ?
Si1A O0AA 1.610(13) . ?
Si0A O0AA 1.611(13) . ?
C3AA C1AA 1.538(13) . ?
C1AA C0AA 1.524(13) . ?
C1AA C2AA 1.530(13) . ?
C5AA C4AA 1.50(3) . ?
C5AA C7AA 1.52(4) . ?
C5AA C6AA 1.52(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Fe1 C15 42.0(7) . . ?
C5 Fe1 C32 159.8(8) . . ?
C5 Fe1 C36 158.8(8) . . ?
C15 Fe1 C32 156.4(8) . . ?
C15 Fe1 C36 120.2(8) . . ?
C22 Fe1 C5 107.6(7) . . ?
C22 Fe1 C15 122.8(7) . . ?
C22 Fe1 C23 42.7(8) . . ?
C22 Fe1 C32 69.6(9) . . ?
C22 Fe1 C35 161.5(8) . . ?
C22 Fe1 C36 70.3(9) . . ?
C22 Fe1 C39 41.4(9) . . ?
C22 Fe1 C44 123.1(7) . . ?
C23 Fe1 C5 122.9(7) . . ?
C23 Fe1 C15 105.1(8) . . ?
C23 Fe1 C32 69.5(9) . . ?
C23 Fe1 C36 41.3(9) . . ?
C35 Fe1 C5 67.8(8) . . ?
C35 Fe1 C15 41.6(7) . . ?
C35 Fe1 C23 123.4(9) . . ?
C35 Fe1 C32 121.1(9) . . ?
C35 Fe1 C36 107.1(10) . . ?
C35 Fe1 C44 65.7(9) . . ?
C36 Fe1 C32 40.8(9) . . ?
C39 Fe1 C5 123.5(8) . . ?
C39 Fe1 C15 160.6(8) . . ?
C39 Fe1 C23 70.6(10) . . ?
C39 Fe1 C32 41.3(9) . . ?
C39 Fe1 C35 156.2(10) . . ?
C39 Fe1 C36 69.7(9) . . ?
C39 Fe1 C44 108.5(9) . . ?
C42 Fe1 C5 67.8(8) . . ?
C42 Fe1 C15 69.8(9) . . ?
C42 Fe1 C22 157.0(9) . . ?
C42 Fe1 C23 159.0(9) . . ?
C42 Fe1 C32 106.6(11) . . ?
C42 Fe1 C35 39.7(9) . . ?
C42 Fe1 C36 122.4(10) . . ?
C42 Fe1 C39 120.9(11) . . ?
C42 Fe1 C44 39.3(8) . . ?
C44 Fe1 C5 39.5(7) . . ?
C44 Fe1 C15 68.6(8) . . ?
C44 Fe1 C23 159.4(8) . . ?
C44 Fe1 C32 124.1(9) . . ?
C44 Fe1 C36 158.9(8) . . ?
O7 Si1 C21 114.6(8) . . ?
O10 Si1 O7 110.1(6) . . ?
O10 Si1 O11 109.6(6) . . ?
O10 Si1 C21 108.1(7) . . ?
O11 Si1 O7 109.2(6) . . ?
O11 Si1 C21 105.1(8) . . ?
O2 Si2 O14 109.7(6) . . ?
O2 Si2 C27 109.0(8) . . ?
O8 Si2 O2 108.9(6) . . ?
O8 Si2 O14 109.9(6) . . ?
O8 Si2 C27 108.8(7) . . ?
O14 Si2 C27 110.4(8) . . ?
O2 Si3 C34 110.6(7) . . ?
O11 Si3 O2 107.6(6) . . ?
O11 Si3 O19 108.1(7) . . ?
O11 Si3 C34 112.9(8) . . ?
O19 Si3 O2 110.4(7) . . ?
O19 Si3 C34 107.3(8) . . ?
O7 Si4 O15 109.0(6) . . ?
O7 Si4 C16 110.0(7) . . ?
O8 Si4 O7 108.4(6) . . ?
O8 Si4 O15 110.2(6) . . ?
O8 Si4 C16 110.5(8) . . ?
O15 Si4 C16 108.7(8) . . ?
O5 Si5 C37 110.0(10) . . ?
O5 Si5 C75 117.6(11) . . ?
O9 Si5 O5 108.7(7) . . ?
O9 Si5 O10 109.3(6) . . ?
O9 Si5 C37 119.9(12) . . ?
O9 Si5 C75 95.1(15) . . ?
O10 Si5 O5 109.5(6) . . ?
O10 Si5 C37 98.7(11) . . ?
O10 Si5 C75 115.3(15) . . ?
O4 Si6 O5 108.4(7) . . ?
O4 Si6 O15 108.9(7) . . ?
O4 Si6 C13 113.4(9) . . ?
O5 Si6 C13 107.0(7) . . ?
O15 Si6 O5 108.9(7) . . ?
O15 Si6 C13 110.1(8) . . ?
O4 Si7 O14 109.0(6) . . ?
O4 Si7 O21 108.5(7) . . ?
O4 Si7 C43 108.9(9) . . ?
O14 Si7 C43 110.5(9) . . ?
O21 Si7 O14 110.4(7) . . ?
O21 Si7 C43 109.6(9) . . ?
O9 Si8 O21 108.5(8) . . ?
O9 Si8 C4AA 111.1(9) . . ?
O19 Si8 O9 108.9(7) . . ?
O19 Si8 O21 108.4(8) . . ?
O19 Si8 C4AA 110.7(10) . . ?
O21 Si8 C4AA 109.3(9) . . ?
O17 Si9 O18 111.1(8) . . ?
O17 Si9 O20 107.7(8) . . ?
O17 Si9 C31 110.1(10) . . ?
O18 Si9 C31 108.1(10) . . ?
O20 Si9 O18 105.8(7) . . ?
O20 Si9 C31 114.0(10) . . ?
O16 Si10 O22 100.9(9) . . ?
O16 Si10 O23 109.2(8) . . ?
O16 Si10 C29 111.1(8) . . ?
O22 Si10 C29 109.2(9) . . ?
O23 Si10 O22 116.5(10) . . ?
O23 Si10 C29 109.7(8) . . ?
O16 Si11 C86 111.2(11) . . ?
O18 Si11 O16 113.0(8) . . ?
O18 Si11 C86 105.9(11) . . ?
O25 Si11 O16 112.1(10) . . ?
O25 Si11 O18 108.2(10) . . ?
O25 Si11 C86 106.0(12) . . ?
O13 Si12 C58 113.4(10) . . ?
O24 Si12 O13 99.3(9) . . ?
O24 Si12 C58 112.1(13) . . ?
O27 Si12 O13 121.3(9) . . ?
O27 Si12 O24 99.4(10) . . ?
O27 Si12 C58 109.7(12) . . ?
O20 Si13 C0AA 112.9(12) . . ?
O23 Si13 O20 106.8(9) . . ?
O23 Si13 O24 108.3(11) . . ?
O23 Si13 C0AA 109.7(11) . . ?
O24 Si13 O20 112.6(9) . . ?
O24 Si13 C0AA 106.4(11) . . ?
O13 Si14 O22 89.4(10) . . ?
O13 Si14 O28 111.4(12) . . ?
O13 Si14 C51 116.5(13) . . ?
O22 Si14 C51 118.3(12) . . ?
O28 Si14 O22 113.8(11) . . ?
O28 Si14 C51 107.0(13) . . ?
O17 Si15 O26 111.4(11) . . ?
O17 Si15 O27 103.8(10) . . ?
O17 Si15 C57 110.0(14) . . ?
O26 Si15 O27 104.4(12) . . ?
O26 Si15 C57 111.9(15) . . ?
O27 Si15 C57 115.1(15) . . ?
O25 Si16 O26 112.9(13) . . ?
O25 Si16 O28 113.7(13) . . ?
O25 Si16 C87 108.3(14) . . ?
O26 Si16 C87 116.3(14) . . ?
O28 Si16 O26 95.6(15) . . ?
O28 Si16 C87 109.8(17) . . ?
Si3 O2 Si2 144.1(7) . . ?
Si6 O4 Si7 153.0(8) . . ?
Si5 O5 Si6 147.5(8) . . ?
Si4 O7 Si1 144.0(7) . . ?
Si4 O8 Si2 153.5(7) . . ?
Si5 O9 Si8 150.8(8) . . ?
Si1 O10 Si5 148.9(7) . . ?
Si1 O11 Si3 153.0(9) . . ?
Si14 O13 Si12 150.9(9) . . ?
Si7 O14 Si2 146.3(8) . . ?
Si6 O15 Si4 148.9(9) . . ?
Si10 O16 Si11 150.1(10) . . ?
Si9 O17 Si15 148.1(11) . . ?
Si11 O18 Si9 151.5(9) . . ?
Si8 O19 Si3 151.5(9) . . ?
Si9 O20 Si13 143.8(9) . . ?
Si0A O20 Si9 170.3(13) . . ?
Si7 O21 Si8 147.5(9) . . ?
Si10 O22 Si14 150.2(11) . . ?
Si10 O23 Si0A 160.7(11) . . ?
Si13 O23 Si10 141.9(11) . . ?
Si12 O24 Si13 157.7(14) . . ?
Si11 O25 Si16 139.9(14) . . ?
Si16 O26 Si15 156.6(15) . . ?
Si12 O27 Si15 146.4(12) . . ?
Si15 O27 Si1A 142.8(14) . . ?
Si14 O28 Si16 155.6(16) . . ?
C1 N1 C6 118.7(11) . . ?
C2 N2 C28 127.1(13) . . ?
C3 N3 C7 125.7(14) . . ?
C4 N4 C24 120.5(14) . . ?
O1 C1 N1 124.0(12) . . ?
O1 C1 C5 122.1(13) . . ?
N1 C1 C5 113.9(12) . . ?
O3 C2 N2 123.0(13) . . ?
O3 C2 C6 122.4(11) . . ?
N2 C2 C6 114.6(12) . . ?
O6 C3 N3 123.3(15) . . ?
O6 C3 C24 121.6(15) . . ?
N3 C3 C24 115.1(15) . . ?
O12 C4 N4 122.1(16) . . ?
O12 C4 C23 122.1(16) . . ?
N4 C4 C23 115.7(14) . . ?
C1 C5 Fe1 125.8(12) . . ?
C15 C5 Fe1 69.2(11) . . ?
C15 C5 C1 130.2(13) . . ?
C44 C5 Fe1 69.3(12) . . ?
C44 C5 C1 122.2(16) . . ?
C44 C5 C15 107.6(14) . . ?
N1 C6 C2 111.2(11) . . ?
N1 C6 C17 109.3(11) . . ?
C2 C6 C17 112.1(11) . . ?
N3 C7 C18 110.8(14) . . ?
C12 C8 C20 119(2) . . ?
C20 C9 C11 125.3(18) . . ?
C25 C10 C14 119.7(18) . . ?
C9 C11 C17 121.5(14) . . ?
C19 C11 C9 115.6(18) . . ?
C19 C11 C17 122.8(16) . . ?
C19 C12 C8 120.9(19) . . ?
C33 C13 Si6 116.6(13) . . ?
C10 C14 C26 122.7(16) . . ?
C48 C14 C10 118.2(19) . . ?
C48 C14 C26 119(2) . . ?
C5 C15 Fe1 68.7(10) . . ?
C35 C15 Fe1 67.6(11) . . ?
C35 C15 C5 101.9(14) . . ?
C52 C16 Si4 121.1(16) . . ?
C11 C17 C6 115.1(12) . . ?
C29 C18 C7 117.1(14) . . ?
C11 C19 C12 122.6(19) . . ?
C9 C20 C8 116.8(19) . . ?
C41 C21 Si1 108.7(14) . . ?
C23 C22 Fe1 69.6(12) . . ?
C39 C22 Fe1 69.6(13) . . ?
C39 C22 C23 107.9(18) . . ?
C4 C23 Fe1 123.6(15) . . ?
C4 C23 C22 130.1(19) . . ?
C22 C23 Fe1 67.7(12) . . ?
C36 C23 Fe1 70.7(15) . . ?
C36 C23 C4 122.6(18) . . ?
C36 C23 C22 107.1(19) . . ?
N4 C24 C3 113.3(14) . . ?
N4 C24 C26 109.2(15) . . ?
C3 C24 C26 114.3(15) . . ?
C10 C25 C38 123(2) . . ?
C14 C26 C24 116.0(17) . . ?
C49 C27 Si2 117.8(13) . . ?
C73 C27 Si2 118.8(13) . . ?
C41 C28 N2 108.0(15) . . ?
C18 C29 Si10 115.2(12) . . ?
C45 C31 Si9 117.3(18) . . ?
C36 C32 Fe1 69.2(13) . . ?
C39 C32 Fe1 67.0(13) . . ?
C39 C32 C36 108(2) . . ?
C13 C33 C83 113(3) . . ?
C56 C33 C13 105(2) . . ?
C65 C33 C13 114(3) . . ?
C65 C33 C56 114(3) . . ?
C71 C33 C13 132(3) . . ?
C71 C33 C83 101(4) . . ?
C63 C34 Si3 121.8(14) . . ?
C15 C35 Fe1 70.8(11) . . ?
C42 C35 Fe1 69.6(13) . . ?
C42 C35 C15 111.5(18) . . ?
C23 C36 Fe1 68.0(13) . . ?
C32 C36 Fe1 70.0(14) . . ?
C32 C36 C23 108.3(19) . . ?
C74 C37 Si5 125.7(19) . . ?
C50 C38 C25 115(2) . . ?
C22 C39 Fe1 68.9(12) . . ?
C22 C39 C32 109(2) . . ?
C32 C39 Fe1 71.7(14) . . ?
C28 C41 C21 111.1(16) . . ?
C35 C42 Fe1 70.6(14) . . ?
C44 C42 Fe1 71.4(14) . . ?
C44 C42 C35 107(2) . . ?
C69 C43 Si7 117.3(19) . . ?
C78 C43 Si7 124(3) . . ?
C5 C44 Fe1 71.2(13) . . ?
C42 C44 Fe1 69.4(15) . . ?
C42 C44 C5 111.5(19) . . ?
C31 C45 C55 108(2) . . ?
C59 C45 C31 114(3) . . ?
C59 C45 C55 105(3) . . ?
C14 C48 C50 122(3) . . ?
C27 C49 C54 111(2) . . ?
C67 C49 C27 112(3) . . ?
C67 C49 C54 107(3) . . ?
C38 C50 C48 121(3) . . ?
C53 C51 Si14 108.4(19) . . ?
C16 C52 C82 115(2) . . ?
C81 C52 C16 102.5(15) . . ?
C81 C52 C82 112.9(17) . . ?
C98 C53 C51 118(3) . . ?
C98 C53 C99 99(3) . . ?
C99 C53 C51 111(3) . . ?
C94 C57 Si15 133(3) . . ?
C91 C58 Si12 121.5(19) . . ?
C34 C63 C66 108(2) . . ?
C46 C63 C34 105(2) . . ?
C46 C63 C66 104(3) . . ?
C75 C64 C76 114(3) . . ?
C75 C64 C77 127(3) . . ?
C76 C64 C77 118(3) . . ?
C68 C69 C43 108(3) . . ?
C68 C69 C70 109(3) . . ?
C70 C69 C43 123(3) . . ?
C54 C73 C27 111.8(19) . . ?
C72 C73 C27 123(3) . . ?
C72 C73 C54 109(3) . . ?
C37 C74 C61 106(3) . . ?
C37 C74 C62 116(3) . . ?
C61 C74 C62 105(4) . . ?
C64 C75 Si5 123(2) . . ?
C43 C78 C79 103(4) . . ?
C43 C78 C80 141(6) . . ?
C79 C78 C80 102.8(18) . . ?
C86 C84 C89 113(3) . . ?
C86 C84 C90 110(2) . . ?
C89 C84 C90 105(3) . . ?
C88 C85 C87 105.3(17) . . ?
C88 C85 C100 102.8(18) . . ?
C100 C85 C87 97.7(16) . . ?
C84 C86 Si11 121(2) . . ?
C85 C87 Si16 120(2) . . ?
C58 C91 C97 113(3) . . ?
C96 C91 C58 94.9(14) . . ?
C96 C91 C97 120(3) . . ?
C57 C94 C93 108(3) . . ?
C57 C94 C95 107(3) . . ?
C95 C94 C93 107(4) . . ?
O0AA Si1A O27 130(2) . . ?
O20 Si0A O23 95.9(13) . . ?
O20 Si0A O0AA 91.5(18) . . ?
O0AA Si0A O23 101(2) . . ?
Si1A O0AA Si0A 152(3) . . ?
C0AA C1AA C3AA 110(3) . . ?
C0AA C1AA C2AA 115(3) . . ?
C2AA C1AA C3AA 93(3) . . ?
C1AA C0AA Si13 121(2) . . ?
C4AA C5AA C7AA 116(2) . . ?
C4AA C5AA C6AA 113(2) . . ?
C7AA C5AA C6AA 109(2) . . ?
C5AA C4AA Si8 120.3(16) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.196 -0.139 0.042 209.6 52.8 ?
2 0.007 -0.098 0.241 40.2 5.3 ?
3 -0.017 0.167 0.738 199.9 48.1 ?
4 0.058 0.279 0.560 14.2 0.0 ?
5 0.196 0.361 0.458 209.6 53.1 ?
6 -0.007 0.402 0.259 40.2 5.3 ?
7 0.017 0.667 0.762 199.9 47.7 ?
8 -0.058 0.779 0.940 14.2 0.0 ?
9 0.304 0.639 -0.042 209.6 51.7 ?
10 0.178 0.221 0.089 24.6 0.0 ?
11 0.215 0.662 0.340 8.9 0.8 ?
12 0.285 0.338 0.840 8.9 0.6 ?
13 0.322 0.779 0.589 24.6 0.0 ?
14 0.483 0.333 0.262 199.9 47.9 ?
15 0.517 0.833 0.238 199.9 47.4 ?
16 0.442 0.721 0.060 14.2 0.0 ?
17 0.493 0.098 0.741 40.2 5.2 ?
18 0.507 0.598 0.759 40.2 5.3 ?
19 0.696 0.139 0.542 209.6 53.5 ?
20 0.558 0.221 0.440 14.2 0.0 ?
21 0.678 0.279 0.911 24.6 0.0 ?
22 0.715 0.838 0.660 8.9 0.8 ?
23 0.785 0.162 0.160 8.9 0.6 ?
24 0.822 0.721 0.411 24.6 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.309
_oxdiff_exptl_absorpt_empirical_full_min 0.708
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dioxane/Cyclohexane'
####################################################################### 
# 
# 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_210305f
_database_code_depnum_ccdc_archive 'CCDC 2096837'
loop_
_audit_author_name
_audit_author_address
'zhaohui zong'
;shandong university
China
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C84 H166 Fe N4 O28 Si16, 2(C4 H8 O2)'
_chemical_formula_sum            'C92 H182 Fe N4 O32 Si16'
_chemical_formula_weight         2361.70
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeSiC
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'
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'
Si Si 0.2541 0.3302 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.9205(5)
_cell_length_b                   17.5657(5)
_cell_length_c                   21.7093(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.980(2)
_cell_angle_gamma                90
_cell_volume                     6451.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16049
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.2570
_cell_measurement_theta_min      3.1760
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    2.924
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39020
_diffrn_reflns_point_group_measured_fraction_full 0.820
_diffrn_reflns_point_group_measured_fraction_max 0.761
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.133
_diffrn_reflns_theta_min         2.612
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  66.00   1.00    0.60    --   48.45 -70.00 -15.00   60
  2  ω     29.00  60.00   1.00    0.60    --   48.45  70.00 116.00   31
  3  ω    -68.00  14.00   1.00    0.60    --  -48.45  70.00 116.00   82
  4  ω   -120.00 -28.00   1.00    0.60    --  -48.45 -70.00 -15.00   92
  5  ω   -120.00 -73.00   1.00    0.60    --  -48.45-125.00 120.00   47
  6  ω    -65.00 -25.00   1.00    7.00    --  -86.25  70.00 116.00   40
  7  ω   -158.00-124.00   1.00    7.00    --  -86.25 -70.00 -15.00   34
  8  ω    101.00 138.00   1.00    7.00    --  106.49  38.00  60.00   37
  9  ω    141.00 178.00   1.00    7.00    --  106.49  38.00  60.00   37
 10  ω     87.00 168.00   1.00    7.00    --  106.49  70.00 116.00   81
 11  ω     58.00 105.00   1.00    7.00    --  106.49 -77.00  30.00   47
 12  ω     37.00 110.00   1.00    7.00    --  106.49-125.00   0.00   73
 13  ω     34.00  87.00   1.00    7.00    --  106.49 -70.00 -15.00   53
 14  ω     34.00  63.00   1.00    7.00    --  106.49 -57.00-120.00   29
 15  ω     35.00  66.00   1.00    7.00    --  106.49 -57.00-150.00   31
 16  ω     34.00 111.00   1.00    7.00    --  106.49-125.00 -30.00   77
 17  ω     92.00 178.00   1.00    7.00    --  106.49  57.00-150.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0669783000
_diffrn_orient_matrix_UB_12      0.0443916000
_diffrn_orient_matrix_UB_13      -0.0311511000
_diffrn_orient_matrix_UB_21      0.0063871000
_diffrn_orient_matrix_UB_22      0.0530681000
_diffrn_orient_matrix_UB_23      0.0562674000
_diffrn_orient_matrix_UB_31      0.0614328000
_diffrn_orient_matrix_UB_32      -0.0539056000
_diffrn_orient_matrix_UB_33      0.0299005000
_diffrn_oxdiff_digest_frames     
;
01e95374688dc0c79339588ba506d5682e00937aed6
;
_diffrn_oxdiff_digest_hkl        
;
016d3b5574e92b1a09b27175bab28c02b29523
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.568
_reflns_Friedel_fraction_full    0.641
_reflns_Friedel_fraction_max     0.571
_reflns_number_gt                17658
_reflns_number_total             20791
_reflns_odcompleteness_completeness 98.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 
;
 Flack x determined using 5311 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1335
_refine_ls_number_reflns         20791
_refine_ls_number_restraints     459
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.1084
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2987
_refine_ls_wR_factor_ref         0.3063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36-C35 = C10-C36 = C7-C36
 1.53 with sigma of 0.01
 C34-C33 = C34-C27 = C23-C34 = C48-C2 = C49-C48 = C48-C47 = C32-C1 = C32-C3 =
 C32-C31 = C51-C50 = C53-C51 = C52-C51 = C10-C36 = C7-C36 = C36-C35
 1.53 with sigma of 0.01
 C13-C54
 1.53 with sigma of 0.01
 C22-C62 = C19-C62 = C79-C6 = C9-C6 = C16-C30 = C16-C26 = C80-C16 = C21-C64 =
 C64-C24 = C64-C63 = C66-C8 = C66-C5 = C66-C65
 1.53 with sigma of 0.01
 C12-C67
 1.53 with sigma of 0.01
 C14-C12 = C17-C12
 1.53 with sigma of 0.01
 C20-C37 = C20-C28 = C20-C25
 1.53 with sigma of 0.01
 O31-C90 = O31-C92 = O32-C91 = O32-C93
 1.45 with sigma of 0.01
 C92-C91 = C93-C90
 1.51 with sigma of 0.01
 C86-O30
 1.45 with sigma of 0.01
 O30-C89 = O0AA-C87 = O0AA-C88
 1.45 with sigma of 0.01
 C93-C91
 2.2 with sigma of 0.02
 C92-C90
 2.2 with sigma of 0.02
 C15-C13 = C18-C13
 1.53 with sigma of 0.01
 C15-C18
 2.4 with sigma of 0.02
 C60-C6
 1.53 with sigma of 0.01
 C60-C9
 2.4 with sigma of 0.02
 C79-C60
 2.4 with sigma of 0.02
 H93A-H91B
 2.2 with sigma of 0.02
 H2A-H60A_$1
 2.2 with sigma of 0.02
 H86B-H89A
 2.2 with sigma of 0.02
 H60B-H79A
 2.2 with sigma of 0.02
 H2C-H60A_$1
 2.2 with sigma of 0.02
 H26B-H60C_$2
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C12, C14, C17, C67
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O31, O32, C90, C91, C92, C93
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O0AA, O30, C86, C87, C88, C89
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13, C15, C18, C54
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C9, C60, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27, C34, C23, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C61 \\sim C62 \\sim C19 \\sim C22: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
Si12 \\sim C6 \\sim C9 \\sim C60 \\sim C79: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C16 \\sim C30 \\sim C26 \\sim C80: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C23) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C7) \\sim Ueq,
Uanis(C36) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O31) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C93)
\\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(O32) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C89) \\sim Ueq, Uanis(O0AA) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C88)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(O30) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C60) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C60(H60A,H60B,H60C)
5.b Ternary CH refined with riding coordinates:
 C6(H6), C12(H12), C13(H13), C16(H16), C20(H20), C32(H32), C34(H34), C36(H36),
 C42(H42), C44(H44), C48(H48), C51(H51), C62(H62), C64(H64), C66(H66), C72(H72),
  C74(H74), C78(H78)
5.c Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,
 H38B), C39(H39A,H39B), C40(H40A,H40B), C47(H47A,H47B), C50(H50A,H50B),
 C54(H54A,H54B), C61(H61A,H61B), C63(H63A,H63B), C65(H65A,H65B), C67(H67A,H67B),
  C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C77(H77A,H77B), C79(H79A,
 H79B), C80(H80A,H80B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B),
 C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C56(H56), C57(H57), C58(H58), C59(H59),
 C82(H82), C83(H83), C84(H84), C85(H85)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C19(H19A,
 H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C49(H49A,H49B,H49C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C75(H75A,H75B,H75C), C76(H76A,H76B,H76C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.61723(11) 0.50853(10) -0.12540(7) 0.0469(4) Uani 1 1 d . . . . .
Si1 Si 0.80625(18) 0.7757(2) 0.39794(13) 0.0528(7) Uani 1 1 d . . . . .
Si2 Si 0.7480(2) 0.6398(2) 0.47670(15) 0.0524(7) Uani 1 1 d . . . . .
Si3 Si 0.60329(19) 0.62011(18) 0.39083(14) 0.0487(6) Uani 1 1 d . . . . .
Si4 Si 0.65852(18) 0.75266(19) 0.31002(12) 0.0463(6) Uani 1 1 d . . . . .
Si5 Si 0.7128(2) 0.88757(18) 0.47882(13) 0.0505(7) Uani 1 1 d . . . . .
Si6 Si 0.65283(19) 0.75561(18) 0.55900(12) 0.0480(7) Uani 1 1 d . . . . .
Si7 Si 0.50706(18) 0.73664(18) 0.47275(13) 0.0467(6) Uani 1 1 d . . . . .
Si8 Si 0.56240(19) 0.86618(17) 0.39076(12) 0.0461(6) Uani 1 1 d . . . . .
Si9 Si 0.09467(17) 0.2676(2) 0.08846(14) 0.0501(7) Uani 1 1 d . . . . .
Si10 Si 0.04688(16) 0.15165(18) 0.18710(13) 0.0453(6) Uani 1 1 d . . . . .
Si11 Si -0.12163(17) 0.1398(2) 0.12637(13) 0.0481(6) Uani 1 1 d . . . . .
Si12 Si -0.07526(18) 0.2565(2) 0.02761(14) 0.0534(7) Uani 1 1 d . U . . .
Si13 Si 0.0370(2) 0.4006(2) 0.17101(17) 0.0565(8) Uani 1 1 d . . . . .
Si14 Si -0.01299(18) 0.2839(2) 0.27115(14) 0.0512(7) Uani 1 1 d . . . . .
Si15 Si -0.18023(17) 0.2715(2) 0.21052(13) 0.0492(7) Uani 1 1 d . . . . .
Si16 Si -0.1317(2) 0.3897(2) 0.11034(17) 0.0583(8) Uani 1 1 d . . . . .
O1 O 0.6241(5) 0.6715(5) 0.3307(4) 0.0542(19) Uani 1 1 d . . . . .
O2 O 0.7457(5) 0.7674(7) 0.3403(4) 0.064(2) Uani 1 1 d . . . . .
O3 O 0.7815(6) 0.8490(6) 0.4403(4) 0.063(2) Uani 1 1 d . . . . .
O4 O 0.6936(6) 0.8339(5) 0.5373(4) 0.061(2) Uani 1 1 d . . . . .
O5 O 0.5639(5) 0.7528(5) 0.5330(4) 0.0574(19) Uani 1 1 d . . . . .
O6 O 0.5461(5) 0.6681(6) 0.4339(4) 0.058(2) Uani 1 1 d . . . . .
O7 O 0.8025(5) 0.6981(6) 0.4394(4) 0.062(2) Uani 1 1 d . . . . .
O8 O 0.6843(5) 0.6017(5) 0.4293(4) 0.0568(19) Uani 1 1 d . . . . .
O9 O 0.5043(5) 0.8121(5) 0.4288(4) 0.0572(19) Uani 1 1 d . . . . .
O10 O 0.5987(5) 0.8183(5) 0.3341(3) 0.0526(18) Uani 1 1 d . . . . .
O11 O 0.6343(6) 0.8937(5) 0.4355(3) 0.059(2) Uani 1 1 d . . . . .
O12 O 0.5362(5) 0.6989(4) -0.0923(4) 0.0520(18) Uani 1 1 d . . . . .
O13 O 0.5690(4) 0.6255(4) 0.0644(3) 0.0455(16) Uani 1 1 d . . . . .
O14 O 0.0194(5) 0.2569(6) 0.0438(4) 0.064(2) Uani 1 1 d . . . . .
O15 O 0.0996(5) 0.1986(6) 0.1385(4) 0.057(2) Uani 1 1 d . . . . .
O16 O 0.0264(5) 0.2058(5) 0.2441(3) 0.0533(18) Uani 1 1 d . . . . .
O17 O -0.1069(6) 0.2831(7) 0.2580(5) 0.070(2) Uani 1 1 d . . . . .
O18 O -0.1786(6) 0.3406(6) 0.1617(5) 0.067(2) Uani 1 1 d . . . . .
O19 O -0.1120(6) 0.3356(6) 0.0530(4) 0.069(2) Uani 1 1 d . . . . .
O20 O -0.1146(5) 0.1847(6) 0.0626(4) 0.060(2) Uani 1 1 d . . . . .
O21 O -0.1683(5) 0.1915(5) 0.1753(4) 0.062(2) Uani 1 1 d . . . . .
O22 O -0.0356(5) 0.1236(5) 0.1539(3) 0.0547(19) Uani 1 1 d . . . . .
O23 O -0.0486(7) 0.4176(6) 0.1417(5) 0.074(3) Uani 1 1 d . . . . .
O24 O 0.0877(6) 0.3476(7) 0.1249(5) 0.074(3) Uani 1 1 d . . . . .
O25 O 0.0259(6) 0.3560(6) 0.2363(4) 0.068(2) Uani 1 1 d . . . . .
O26 O 0.5758(5) 0.3540(4) -0.0155(4) 0.0492(17) Uani 1 1 d . . . . .
O27 O 0.3985(5) 0.4570(5) 0.0049(4) 0.0491(17) Uani 1 1 d . . . . .
N1 N 0.5380(5) 0.7494(5) 0.0787(3) 0.0403(17) Uani 1 1 d . . . . .
H1 H 0.505923 0.787360 0.069420 0.048 Uiso 1 1 calc R . . . .
N2 N 0.4623(5) 0.6188(5) -0.0374(4) 0.0422(18) Uani 1 1 d . . . . .
H2 H 0.438939 0.574062 -0.035878 0.051 Uiso 1 1 calc R . . . .
N3 N 0.3970(5) 0.3398(5) 0.0495(4) 0.0451(19) Uani 1 1 d . . . . .
H3 H 0.423163 0.308498 0.074099 0.054 Uiso 1 1 calc R . . . .
N4 N 0.5620(5) 0.4610(5) 0.0407(4) 0.0450(19) Uani 1 1 d . . . . .
H4 H 0.577437 0.508136 0.047639 0.054 Uiso 1 1 calc R . . . .
C1 C 0.7841(14) 0.7015(16) 0.6682(11) 0.133(9) Uani 1 1 d D U . . .
H1A H 0.756644 0.652675 0.672001 0.200 Uiso 1 1 calc GR . . . .
H1B H 0.827848 0.703806 0.698317 0.200 Uiso 1 1 calc GR . . . .
H1C H 0.804853 0.706502 0.626538 0.200 Uiso 1 1 calc GR . . . .
C2 C 0.9152(13) 0.7285(17) 0.2711(8) 0.129(9) Uani 1 1 d D U . . .
H2A H 0.908818 0.781218 0.257168 0.193 Uiso 1 1 calc DGR . . . .
H2B H 0.864003 0.702489 0.269077 0.193 Uiso 1 1 calc GR . . . .
H2C H 0.952624 0.702153 0.244481 0.193 Uiso 1 1 calc DGR . . . .
C3 C 0.7110(13) 0.7723(15) 0.7495(5) 0.101(6) Uani 1 1 d D U . . .
H3A H 0.661026 0.799091 0.755801 0.151 Uiso 1 1 calc GR . . . .
H3B H 0.754211 0.800513 0.769664 0.151 Uiso 1 1 calc GR . . . .
H3C H 0.707880 0.721110 0.767365 0.151 Uiso 1 1 calc GR . . . .
C4 C 0.1432(14) -0.0282(14) 0.2935(12) 0.108(7) Uani 1 1 d . U . . .
H4A H 0.125128 -0.079843 0.283555 0.162 Uiso 1 1 calc GR . . . .
H4B H 0.152708 -0.024008 0.338062 0.162 Uiso 1 1 calc GR . . . .
H4C H 0.192243 -0.017567 0.271824 0.162 Uiso 1 1 calc GR . . . .
C5 C -0.3556(16) 0.2524(19) 0.1539(10) 0.136(9) Uani 1 1 d D U . . .
H5A H -0.319204 0.276327 0.125129 0.203 Uiso 1 1 calc GR . . . .
H5B H -0.409864 0.256795 0.137802 0.203 Uiso 1 1 calc GR . . . .
H5C H -0.341910 0.198477 0.158784 0.203 Uiso 1 1 calc GR . . . .
C6 C -0.0614(12) 0.2970(13) -0.1014(8) 0.130(5) Uani 1 1 d D U . . .
H6 H -0.059514 0.350009 -0.084583 0.156 Uiso 1 1 calc R . . . .
C7 C 0.362(2) 0.8350(13) 0.5415(16) 0.145(10) Uani 1 1 d D U . . .
H7A H 0.415579 0.855790 0.543338 0.218 Uiso 1 1 calc GR . . . .
H7B H 0.330780 0.856755 0.574863 0.218 Uiso 1 1 calc GR . . . .
H7C H 0.337005 0.848031 0.501729 0.218 Uiso 1 1 calc GR . . . .
C8 C -0.4209(11) 0.2849(19) 0.2570(13) 0.133(9) Uani 1 1 d D U . . .
H8A H -0.414001 0.241174 0.284651 0.199 Uiso 1 1 calc GR . . . .
H8B H -0.468413 0.277485 0.231268 0.199 Uiso 1 1 calc GR . . . .
H8C H -0.426567 0.331397 0.281502 0.199 Uiso 1 1 calc GR . . . .
C9 C -0.1126(15) 0.294(2) -0.1605(11) 0.142(6) Uani 1 1 d D U . . .
H9A H -0.145939 0.248555 -0.159982 0.213 Uiso 1 1 calc GR . . . .
H9B H -0.078339 0.292473 -0.196446 0.213 Uiso 1 1 calc GR . . . .
H9C H -0.146093 0.339593 -0.162814 0.213 Uiso 1 1 calc GR . . . .
C10 C 0.2835(14) 0.712(2) 0.5549(16) 0.154(12) Uani 1 1 d D U . . .
H10A H 0.255280 0.714197 0.515120 0.232 Uiso 1 1 calc GR . . . .
H10B H 0.253398 0.740504 0.585656 0.232 Uiso 1 1 calc GR . . . .
H10C H 0.289657 0.659392 0.568018 0.232 Uiso 1 1 calc GR . . . .
C11 C -0.0014(16) -0.0045(15) 0.2691(13) 0.121(8) Uani 1 1 d . U . . .
H11A H -0.009616 -0.040728 0.302756 0.182 Uiso 1 1 calc GR . . . .
H11B H -0.008251 -0.030739 0.229509 0.182 Uiso 1 1 calc GR . . . .
H11C H -0.039982 0.036885 0.271850 0.182 Uiso 1 1 calc GR . . . .
C12 C -0.1493(14) 0.5494(11) 0.0910(14) 0.136(7) Uani 1 1 d D U . . .
H12 H -0.115075 0.550661 0.128996 0.163 Uiso 1 1 calc R . . . .
C13 C 0.8606(12) 0.5070(13) 0.4818(11) 0.119(6) Uani 1 1 d D U . . .
H13 H 0.880776 0.531838 0.443672 0.143 Uiso 1 1 calc R . . . .
C14 C -0.0966(19) 0.553(2) 0.0340(15) 0.162(11) Uani 1 1 d D U . . .
H14A H -0.065593 0.599646 0.034825 0.242 Uiso 1 1 calc GR . . . .
H14B H -0.129840 0.551273 -0.003387 0.242 Uiso 1 1 calc GR . . . .
H14C H -0.060836 0.508658 0.034323 0.242 Uiso 1 1 calc GR . . . .
C15 C 0.927(2) 0.459(2) 0.511(2) 0.216(15) Uani 1 1 d D U . . .
H15A H 0.956556 0.488397 0.541454 0.324 Uiso 1 1 d R . . . .
H15B H 0.960776 0.446497 0.476134 0.324 Uiso 1 1 d R . . . .
H15C H 0.907226 0.411947 0.529354 0.324 Uiso 1 1 d R . . . .
C16 C -0.1345(13) -0.0206(9) 0.0883(9) 0.107(4) Uani 1 1 d D U . . .
H16 H -0.077386 -0.022360 0.100694 0.128 Uiso 1 1 calc R . . . .
C17 C -0.2095(15) 0.6143(13) 0.0940(14) 0.125(7) Uani 1 1 d D U . . .
H17A H -0.192289 0.656415 0.067842 0.187 Uiso 1 1 calc GR . . . .
H17B H -0.213610 0.631962 0.136599 0.187 Uiso 1 1 calc GR . . . .
H17C H -0.261233 0.595951 0.079327 0.187 Uiso 1 1 calc GR . . . .
C18 C 0.7989(19) 0.447(2) 0.463(2) 0.188(13) Uani 1 1 d D U . . .
H18A H 0.811946 0.401355 0.487439 0.282 Uiso 1 1 d R . . . .
H18B H 0.798006 0.434035 0.419319 0.282 Uiso 1 1 d R . . . .
H18C H 0.746826 0.465885 0.475009 0.282 Uiso 1 1 d R . . . .
C19 C 0.1834(14) 0.4682(15) 0.2647(9) 0.113(5) Uani 1 1 d D U . . .
H19A H 0.132048 0.472072 0.284763 0.169 Uiso 1 1 calc GR . . . .
H19B H 0.221378 0.502034 0.285498 0.169 Uiso 1 1 calc GR . . . .
H19C H 0.202400 0.415590 0.267269 0.169 Uiso 1 1 calc GR . . . .
C20 C 0.5085(13) 1.0208(9) 0.4012(7) 0.103(6) Uani 1 1 d D U . . .
H20 H 0.564183 1.029059 0.415903 0.124 Uiso 1 1 calc R . . . .
C21 C 0.006(2) 0.2360(18) 0.4626(7) 0.133(9) Uani 1 1 d D U . . .
H21A H 0.046034 0.275329 0.470540 0.199 Uiso 1 1 calc GR . . . .
H21B H 0.021607 0.188944 0.483858 0.199 Uiso 1 1 calc GR . . . .
H21C H -0.045097 0.253213 0.477710 0.199 Uiso 1 1 calc GR . . . .
C22 C 0.2192(15) 0.5654(12) 0.1850(14) 0.118(6) Uani 1 1 d D U . . .
H22A H 0.205156 0.584539 0.143851 0.177 Uiso 1 1 calc GR . . . .
H22B H 0.276194 0.555723 0.187527 0.177 Uiso 1 1 calc GR . . . .
H22C H 0.204979 0.603438 0.215962 0.177 Uiso 1 1 calc GR . . . .
C23 C 0.8845(13) 0.962(2) 0.5292(15) 0.152(10) Uani 1 1 d D U . . .
H23A H 0.885462 0.906330 0.534810 0.229 Uiso 1 1 calc GR . . . .
H23B H 0.928138 0.984718 0.552848 0.229 Uiso 1 1 calc GR . . . .
H23C H 0.890192 0.973722 0.485406 0.229 Uiso 1 1 calc GR . . . .
C24 C -0.0774(12) 0.1769(16) 0.3879(11) 0.115(7) Uani 1 1 d D U . . .
H24A H -0.086845 0.150129 0.426709 0.172 Uiso 1 1 calc GR . . . .
H24B H -0.074041 0.139924 0.354310 0.172 Uiso 1 1 calc GR . . . .
H24C H -0.121015 0.212320 0.379426 0.172 Uiso 1 1 calc GR . . . .
C25 C 0.4613(18) 1.0050(19) 0.4587(12) 0.136(9) Uani 1 1 d D U . . .
H25A H 0.434223 0.955937 0.454439 0.204 Uiso 1 1 calc GR . . . .
H25B H 0.422058 1.045459 0.464147 0.204 Uiso 1 1 calc GR . . . .
H25C H 0.497011 1.003571 0.494703 0.204 Uiso 1 1 calc GR . . . .
C26 C -0.1788(16) -0.0882(13) 0.1150(12) 0.116(5) Uani 1 1 d D U . . .
H26A H -0.162684 -0.095385 0.158172 0.174 Uiso 1 1 calc GR . . . .
H26B H -0.166437 -0.134177 0.091486 0.174 Uiso 1 1 calc DGR . . . .
H26C H -0.235833 -0.078515 0.112495 0.174 Uiso 1 1 calc GR . . . .
C27 C 0.8164(17) 1.0765(10) 0.5709(11) 0.115(7) Uani 1 1 d D U . . .
H27A H 0.839718 1.105180 0.536968 0.172 Uiso 1 1 calc GR . . . .
H27B H 0.851288 1.079447 0.607260 0.172 Uiso 1 1 calc GR . . . .
H27C H 0.764739 1.098298 0.580566 0.172 Uiso 1 1 calc GR . . . .
C28 C 0.4840(17) 1.0948(12) 0.3686(11) 0.119(8) Uani 1 1 d D U . . .
H28A H 0.530167 1.117379 0.348909 0.179 Uiso 1 1 calc GR . . . .
H28B H 0.462986 1.130598 0.398794 0.179 Uiso 1 1 calc GR . . . .
H28C H 0.443316 1.083710 0.337214 0.179 Uiso 1 1 calc GR . . . .
O29 O 0.7004(5) 0.6838(5) 0.5302(4) 0.058(2) Uani 1 1 d . . . . .
C30 C -0.1439(18) -0.0071(16) 0.0187(9) 0.126(6) Uani 1 1 d D U . . .
H30A H -0.194714 -0.027623 0.004214 0.189 Uiso 1 1 calc GR . . . .
H30B H -0.100863 -0.032652 -0.002808 0.189 Uiso 1 1 calc GR . . . .
H30C H -0.141925 0.047694 0.010200 0.189 Uiso 1 1 calc GR . . . .
C31 C 0.6495(6) 0.7514(8) 0.6448(4) 0.053(3) Uani 1 1 d D . . . .
H31A H 0.610070 0.789080 0.658634 0.063 Uiso 1 1 calc R . . . .
H31B H 0.629950 0.700418 0.656534 0.063 Uiso 1 1 calc R . . . .
C32 C 0.7266(7) 0.7661(9) 0.6803(5) 0.069(3) Uani 1 1 d D U . . .
H32 H 0.750152 0.814912 0.665649 0.083 Uiso 1 1 calc R . . . .
C33 C 0.7421(9) 0.9818(8) 0.5037(6) 0.067(3) Uani 1 1 d D U . . .
H33A H 0.758290 1.009983 0.466531 0.081 Uiso 1 1 calc R . . . .
H33B H 0.694048 1.007315 0.519024 0.081 Uiso 1 1 calc R . . . .
C34 C 0.8060(10) 0.9933(10) 0.5517(9) 0.095(5) Uani 1 1 d D U . . .
H34 H 0.791117 0.963722 0.589172 0.114 Uiso 1 1 calc R . . . .
C35 C 0.4065(8) 0.7072(8) 0.4963(6) 0.060(3) Uani 1 1 d D . . . .
H35A H 0.371532 0.710641 0.459358 0.072 Uiso 1 1 calc R . . . .
H35B H 0.409347 0.652770 0.507877 0.072 Uiso 1 1 calc R . . . .
C36 C 0.3651(12) 0.7489(12) 0.5484(10) 0.115(7) Uani 1 1 d D U . . .
H36 H 0.395655 0.737812 0.587226 0.138 Uiso 1 1 calc R . . . .
C37 C 0.5109(10) 0.9503(8) 0.3604(6) 0.069(4) Uani 1 1 d D . . . .
H37A H 0.535973 0.964759 0.321188 0.083 Uiso 1 1 calc R . . . .
H37B H 0.455699 0.935479 0.350356 0.083 Uiso 1 1 calc R . . . .
C38 C 0.6661(7) 0.7581(8) 0.2253(5) 0.052(3) Uani 1 1 d . . . . .
H38A H 0.689051 0.808227 0.214811 0.063 Uiso 1 1 calc R . . . .
H38B H 0.704028 0.718692 0.212052 0.063 Uiso 1 1 calc R . . . .
C39 C 0.5896(6) 0.7481(7) 0.1875(4) 0.043(2) Uani 1 1 d . . . . .
H39A H 0.569440 0.695608 0.192591 0.051 Uiso 1 1 calc R . . . .
H39B H 0.548966 0.783855 0.202447 0.051 Uiso 1 1 calc R . . . .
C40 C 0.6047(7) 0.7632(7) 0.1201(4) 0.048(2) Uani 1 1 d . . . . .
H40A H 0.621383 0.816916 0.115588 0.058 Uiso 1 1 calc R . . . .
H40B H 0.649322 0.730778 0.107157 0.058 Uiso 1 1 calc R . . . .
C41 C 0.5237(6) 0.6804(6) 0.0541(4) 0.0371(19) Uani 1 1 d . . . . .
C42 C 0.4508(6) 0.6743(6) 0.0123(4) 0.042(2) Uani 1 1 d . . . . .
H42 H 0.440740 0.725294 -0.006746 0.050 Uiso 1 1 calc R . . . .
C43 C 0.5076(6) 0.6359(6) -0.0841(4) 0.042(2) Uani 1 1 d . . . . .
C44 C 0.3758(7) 0.6501(7) 0.0480(5) 0.050(2) Uani 1 1 d . . . . .
H44 H 0.379270 0.594300 0.056613 0.060 Uiso 1 1 calc R . . . .
C45 C 0.3668(9) 0.6921(9) 0.1096(6) 0.064(3) Uani 1 1 d . . . . .
H45A H 0.412003 0.680346 0.136722 0.097 Uiso 1 1 calc GR . . . .
H45B H 0.317879 0.675740 0.129142 0.097 Uiso 1 1 calc GR . . . .
H45C H 0.364706 0.747135 0.102103 0.097 Uiso 1 1 calc GR . . . .
C46 C 0.3030(9) 0.6645(11) 0.0079(7) 0.075(4) Uani 1 1 d . . . . .
H46A H 0.284552 0.716793 0.014261 0.112 Uiso 1 1 calc GR . . . .
H46B H 0.261240 0.628723 0.019057 0.112 Uiso 1 1 calc GR . . . .
H46C H 0.316280 0.657436 -0.035478 0.112 Uiso 1 1 calc GR . . . .
C47 C 0.9090(7) 0.7915(9) 0.3739(6) 0.068(4) Uani 1 1 d D . . . .
H47A H 0.910274 0.838393 0.348629 0.081 Uiso 1 1 calc R . . . .
H47B H 0.941840 0.800966 0.411317 0.081 Uiso 1 1 calc R . . . .
C48 C 0.9469(9) 0.7278(11) 0.3377(8) 0.097(5) Uani 1 1 d D U . . .
H48 H 0.932489 0.678126 0.356976 0.116 Uiso 1 1 calc R . . . .
C49 C 1.0374(9) 0.7348(16) 0.3380(12) 0.109(7) Uani 1 1 d D U . . .
H49A H 1.054102 0.760579 0.300403 0.164 Uiso 1 1 calc GR . . . .
H49B H 1.061083 0.683891 0.339920 0.164 Uiso 1 1 calc GR . . . .
H49C H 1.054900 0.764361 0.374064 0.164 Uiso 1 1 calc GR . . . .
C50 C 0.5547(7) 0.5298(8) 0.3665(8) 0.069(4) Uani 1 1 d D . . . .
H50A H 0.566263 0.520571 0.322608 0.082 Uiso 1 1 calc R . . . .
H50B H 0.578128 0.487449 0.390687 0.082 Uiso 1 1 calc R . . . .
C51 C 0.4654(8) 0.5288(8) 0.3745(8) 0.087(5) Uani 1 1 d D . . . .
H51 H 0.451404 0.545412 0.416975 0.104 Uiso 1 1 calc R . . . .
C52 C 0.4272(17) 0.5809(14) 0.3264(10) 0.120(8) Uani 1 1 d D . . . .
H52A H 0.447312 0.568260 0.285557 0.180 Uiso 1 1 calc GR . . . .
H52B H 0.439983 0.634023 0.336156 0.180 Uiso 1 1 calc GR . . . .
H52C H 0.369739 0.573974 0.326454 0.180 Uiso 1 1 calc GR . . . .
C53 C 0.4281(15) 0.4519(12) 0.3593(9) 0.106(7) Uani 1 1 d D U . . .
H53A H 0.407401 0.452424 0.316902 0.159 Uiso 1 1 calc GR . . . .
H53B H 0.384762 0.441987 0.387674 0.159 Uiso 1 1 calc GR . . . .
H53C H 0.468014 0.411754 0.363753 0.159 Uiso 1 1 calc GR . . . .
C54 C 0.8083(12) 0.5630(11) 0.5154(9) 0.093(5) Uani 1 1 d D U . . .
H54A H 0.842863 0.588925 0.546018 0.111 Uiso 1 1 calc R . . . .
H54B H 0.770659 0.531893 0.539090 0.111 Uiso 1 1 calc R . . . .
C55 C 0.5214(7) 0.5737(7) -0.1311(5) 0.049(2) Uani 1 1 d . . . . .
C56 C 0.4975(7) 0.4970(7) -0.1287(5) 0.049(2) Uani 1 1 d . . . . .
H56 H 0.465680 0.474526 -0.097966 0.059 Uiso 1 1 calc R . . . .
C57 C 0.5296(9) 0.4592(8) -0.1806(6) 0.063(3) Uani 1 1 d . . . . .
H57 H 0.521860 0.407175 -0.191162 0.075 Uiso 1 1 calc R . . . .
C58 C 0.5753(9) 0.5126(8) -0.2140(5) 0.063(3) Uani 1 1 d . . . . .
H58 H 0.605251 0.502277 -0.249648 0.076 Uiso 1 1 calc R . . . .
C59 C 0.5676(8) 0.5862(8) -0.1835(5) 0.056(3) Uani 1 1 d . . . . .
H59 H 0.589476 0.633285 -0.196395 0.068 Uiso 1 1 calc R . . . .
C60 C 0.0195(12) 0.2743(19) -0.1261(11) 0.157(7) Uani 1 1 d D U . . .
H60A H 0.029297 0.283320 -0.169869 0.236 Uiso 1 1 d DR . . . .
H60B H 0.005447 0.220720 -0.119959 0.236 Uiso 1 1 d DR . . . .
H60C H 0.067367 0.286230 -0.101919 0.236 Uiso 1 1 d DR . . . .
C61 C 0.0892(11) 0.4942(10) 0.1813(10) 0.089(4) Uani 1 1 d . U . . .
H61A H 0.082556 0.523593 0.142657 0.107 Uiso 1 1 calc R . . . .
H61B H 0.062278 0.522874 0.214102 0.107 Uiso 1 1 calc R . . . .
C62 C 0.1744(12) 0.4915(10) 0.1970(9) 0.098(4) Uani 1 1 d D U . . .
H62 H 0.198733 0.450631 0.171520 0.117 Uiso 1 1 calc R . . . .
C63 C 0.0084(9) 0.2924(8) 0.3551(6) 0.070(4) Uani 1 1 d D . . . .
H63A H 0.063315 0.311081 0.360599 0.083 Uiso 1 1 calc R . . . .
H63B H -0.027018 0.331811 0.372038 0.083 Uiso 1 1 calc R . . . .
C64 C -0.0005(12) 0.2210(10) 0.3932(6) 0.095(6) Uani 1 1 d D . . . .
H64 H 0.043311 0.185569 0.382008 0.114 Uiso 1 1 calc R . . . .
C65 C -0.2742(6) 0.2724(9) 0.2514(6) 0.059(3) Uani 1 1 d D . . . .
H65A H -0.281528 0.221274 0.269702 0.071 Uiso 1 1 calc R . . . .
H65B H -0.268824 0.308837 0.285976 0.071 Uiso 1 1 calc R . . . .
C66 C -0.3491(7) 0.2921(12) 0.2162(7) 0.093(6) Uani 1 1 d D . . . .
H66 H -0.344785 0.347550 0.206558 0.112 Uiso 1 1 calc R . . . .
C67 C -0.1923(10) 0.4724(9) 0.0875(8) 0.078(4) Uani 1 1 d D U . . .
H67A H -0.211791 0.464542 0.044753 0.094 Uiso 1 1 calc R . . . .
H67B H -0.238939 0.474546 0.114385 0.094 Uiso 1 1 calc R . . . .
C68 C 0.1850(7) 0.2703(8) 0.0423(5) 0.053(3) Uani 1 1 d . . . . .
H68A H 0.197464 0.217522 0.029830 0.063 Uiso 1 1 calc R . . . .
H68B H 0.172898 0.299283 0.004128 0.063 Uiso 1 1 calc R . . . .
C69 C 0.2578(7) 0.3039(8) 0.0712(5) 0.054(3) Uani 1 1 d . . . . .
H69A H 0.276427 0.270725 0.105345 0.064 Uiso 1 1 calc R . . . .
H69B H 0.245142 0.354428 0.088643 0.064 Uiso 1 1 calc R . . . .
C70 C 0.3244(7) 0.3125(7) 0.0233(5) 0.047(2) Uani 1 1 d . . . . .
H70A H 0.333909 0.262437 0.003771 0.056 Uiso 1 1 calc R . . . .
H70B H 0.306524 0.348128 -0.009417 0.056 Uiso 1 1 calc R . . . .
C71 C 0.4286(6) 0.4079(6) 0.0404(5) 0.041(2) Uani 1 1 d . . . . .
C72 C 0.5033(6) 0.4266(6) 0.0792(5) 0.043(2) Uani 1 1 d . . . . .
H72 H 0.525312 0.378006 0.096302 0.051 Uiso 1 1 calc R . . . .
C73 C 0.5936(6) 0.4206(6) -0.0065(5) 0.0391(19) Uani 1 1 d . . . . .
C74 C 0.4836(7) 0.4786(8) 0.1326(5) 0.052(3) Uani 1 1 d . . . . .
H74 H 0.465807 0.528370 0.114740 0.062 Uiso 1 1 calc R . . . .
C75 C 0.5571(9) 0.4947(8) 0.1741(5) 0.060(3) Uani 1 1 d . . . . .
H75A H 0.568481 0.450086 0.199880 0.090 Uiso 1 1 calc GR . . . .
H75B H 0.546757 0.538749 0.200495 0.090 Uiso 1 1 calc GR . . . .
H75C H 0.602704 0.505484 0.148244 0.090 Uiso 1 1 calc GR . . . .
C76 C 0.4166(9) 0.4481(10) 0.1708(6) 0.069(4) Uani 1 1 d . . . . .
H76A H 0.366397 0.469129 0.155501 0.104 Uiso 1 1 calc GR . . . .
H76B H 0.424954 0.462944 0.213959 0.104 Uiso 1 1 calc GR . . . .
H76C H 0.415265 0.392450 0.167747 0.104 Uiso 1 1 calc GR . . . .
C77 C 0.1056(8) 0.0672(8) 0.2149(6) 0.057(3) Uani 1 1 d . . . . .
H77A H 0.104550 0.028702 0.181650 0.068 Uiso 1 1 calc R . . . .
H77B H 0.161177 0.083816 0.220380 0.068 Uiso 1 1 calc R . . . .
C78 C 0.0814(10) 0.0278(11) 0.2740(7) 0.081(5) Uani 1 1 d . . . . .
H78 H 0.080210 0.067915 0.306675 0.097 Uiso 1 1 calc R . . . .
C79 C -0.0971(10) 0.2431(11) -0.0547(7) 0.082(3) Uani 1 1 d D U . . .
H79A H -0.080398 0.190825 -0.065612 0.099 Uiso 1 1 calc DR . . . .
H79B H -0.155228 0.245155 -0.060354 0.099 Uiso 1 1 calc R . . . .
C80 C -0.1749(9) 0.0479(9) 0.1172(8) 0.075(4) Uani 1 1 d D U . . .
H80A H -0.192134 0.032143 0.158615 0.090 Uiso 1 1 calc R . . . .
H80B H -0.223400 0.058220 0.092442 0.090 Uiso 1 1 calc R . . . .
C81 C 0.6522(6) 0.4599(6) -0.0450(5) 0.044(2) Uani 1 1 d . . . . .
C82 C 0.6736(6) 0.5386(7) -0.0446(5) 0.047(2) Uani 1 1 d . . . . .
H82 H 0.657387 0.576549 -0.016266 0.056 Uiso 1 1 calc R . . . .
C83 C 0.7256(8) 0.5482(8) -0.0969(6) 0.060(3) Uani 1 1 d . . . . .
H83 H 0.748490 0.594970 -0.109369 0.072 Uiso 1 1 calc R . . . .
C84 C 0.7365(9) 0.4791(8) -0.1257(7) 0.066(3) Uani 1 1 d . . . . .
H84 H 0.769467 0.469768 -0.159866 0.079 Uiso 1 1 calc R . . . .
C85 C 0.6892(7) 0.4238(7) -0.0946(6) 0.052(3) Uani 1 1 d . . . . .
H85 H 0.683756 0.371749 -0.105678 0.063 Uiso 1 1 calc R . . . .
O0AA O 0.7576(10) 0.9495(12) 0.2431(8) 0.125(5) Uani 1 1 d D U . . .
O30 O 0.6775(12) 1.0667(14) 0.3014(9) 0.147(6) Uani 1 1 d D U . . .
C86 C 0.7608(13) 1.049(2) 0.3048(16) 0.152(8) Uani 1 1 d D U . . .
H86A H 0.784383 1.073443 0.342048 0.183 Uiso 1 1 calc R . . . .
H86B H 0.787224 1.070859 0.268372 0.183 Uiso 1 1 calc DR . . . .
C87 C 0.775(2) 0.966(2) 0.3073(10) 0.138(7) Uani 1 1 d D U . . .
H87A H 0.830169 0.953021 0.318984 0.165 Uiso 1 1 calc R . . . .
H87B H 0.738100 0.939394 0.335169 0.165 Uiso 1 1 calc R . . . .
C88 C 0.6762(11) 0.9695(16) 0.2294(13) 0.119(6) Uani 1 1 d D U . . .
H88A H 0.641833 0.938712 0.256122 0.143 Uiso 1 1 calc R . . . .
H88B H 0.664044 0.954864 0.186206 0.143 Uiso 1 1 calc R . . . .
C89 C 0.6548(15) 1.0513(16) 0.2373(9) 0.120(6) Uani 1 1 d D U . . .
H89A H 0.684474 1.084049 0.208679 0.144 Uiso 1 1 calc DR . . . .
H89B H 0.597416 1.059397 0.230284 0.144 Uiso 1 1 calc R . . . .
O31 O 0.3669(14) 0.8009(16) 0.2589(12) 0.176(8) Uani 1 1 d D U . . .
O32 O 0.2474(16) 0.7909(19) 0.3484(16) 0.213(9) Uani 1 1 d D U . . .
C90 C 0.327(2) 0.8587(17) 0.2954(14) 0.157(8) Uani 1 1 d D U . . .
H90A H 0.274685 0.868736 0.276406 0.188 Uiso 1 1 calc R . . . .
H90B H 0.358160 0.906416 0.293266 0.188 Uiso 1 1 calc R . . . .
C91 C 0.282(2) 0.7185(17) 0.3285(15) 0.171(9) Uani 1 1 d D U . . .
H91A H 0.242330 0.677233 0.326736 0.206 Uiso 1 1 calc R . . . .
H91B H 0.326949 0.702978 0.355509 0.206 Uiso 1 1 calc DR . . . .
C92 C 0.309(3) 0.7406(19) 0.2649(17) 0.197(10) Uani 1 1 d D U . . .
H92A H 0.331261 0.694487 0.245427 0.236 Uiso 1 1 calc R . . . .
H92B H 0.261811 0.755415 0.240380 0.236 Uiso 1 1 calc R . . . .
C93 C 0.316(2) 0.839(2) 0.3621(15) 0.191(10) Uani 1 1 d D U . . .
H93A H 0.361262 0.809913 0.380210 0.229 Uiso 1 1 calc DR . . . .
H93B H 0.303682 0.883329 0.388020 0.229 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C55 1.987(13) . ?
Fe1 C56 2.036(12) . ?
Fe1 C57 2.080(13) . ?
Fe1 C58 2.040(12) . ?
Fe1 C59 2.030(13) . ?
Fe1 C81 2.024(11) . ?
Fe1 C82 2.052(10) . ?
Fe1 C83 2.047(13) . ?
Fe1 C84 2.084(15) . ?
Fe1 C85 2.029(12) . ?
Si1 O2 1.611(8) . ?
Si1 O3 1.641(11) . ?
Si1 O7 1.635(11) . ?
Si1 C47 1.844(13) . ?
Si2 O7 1.606(11) . ?
Si2 O8 1.622(10) . ?
Si2 O29 1.621(9) . ?
Si2 C54 1.882(16) . ?
Si3 O1 1.630(9) . ?
Si3 O6 1.598(9) . ?
Si3 O8 1.625(10) . ?
Si3 C50 1.858(13) . ?
Si4 O1 1.607(10) . ?
Si4 O2 1.625(9) . ?
Si4 O10 1.626(9) . ?
Si4 C38 1.848(10) . ?
Si5 O3 1.596(11) . ?
Si5 O4 1.619(9) . ?
Si5 O11 1.616(9) . ?
Si5 C33 1.808(14) . ?
Si6 O4 1.612(10) . ?
Si6 O5 1.599(10) . ?
Si6 O29 1.627(10) . ?
Si6 C31 1.865(10) . ?
Si7 O5 1.635(9) . ?
Si7 O6 1.617(10) . ?
Si7 O9 1.633(10) . ?
Si7 C35 1.859(14) . ?
Si8 O9 1.606(10) . ?
Si8 O10 1.619(8) . ?
Si8 O11 1.619(9) . ?
Si8 C37 1.833(14) . ?
Si9 O14 1.599(10) . ?
Si9 O15 1.629(10) . ?
Si9 O24 1.617(12) . ?
Si9 C68 1.843(11) . ?
Si10 O15 1.619(9) . ?
Si10 O16 1.603(8) . ?
Si10 O22 1.636(9) . ?
Si10 C77 1.879(13) . ?
Si11 O20 1.599(9) . ?
Si11 O21 1.614(9) . ?
Si11 O22 1.589(9) . ?
Si11 C80 1.858(15) . ?
Si12 O14 1.633(10) . ?
Si12 O19 1.622(12) . ?
Si12 O20 1.621(10) . ?
Si12 C79 1.833(15) . ?
Si13 O23 1.600(11) . ?
Si13 O24 1.624(12) . ?
Si13 O25 1.634(11) . ?
Si13 C61 1.878(17) . ?
Si14 O16 1.639(9) . ?
Si14 O17 1.609(10) . ?
Si14 O25 1.620(11) . ?
Si14 C63 1.859(13) . ?
Si15 O17 1.613(10) . ?
Si15 O18 1.611(11) . ?
Si15 O21 1.615(10) . ?
Si15 C65 1.835(11) . ?
Si16 O18 1.627(11) . ?
Si16 O19 1.606(11) . ?
Si16 O23 1.627(12) . ?
Si16 C67 1.840(16) . ?
O12 C43 1.223(13) . ?
O13 C41 1.249(13) . ?
O26 C73 1.223(13) . ?
O27 C71 1.258(13) . ?
N1 H1 0.8800 . ?
N1 C40 1.452(14) . ?
N1 C41 1.346(13) . ?
N2 H2 0.8800 . ?
N2 C42 1.470(12) . ?
N2 C43 1.317(14) . ?
N3 H3 0.8800 . ?
N3 C70 1.427(15) . ?
N3 C71 1.328(14) . ?
N4 H4 0.8800 . ?
N4 C72 1.442(14) . ?
N4 C73 1.362(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C32 1.519(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C48 1.533(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C32 1.535(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C78 1.49(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C66 1.523(12) . ?
C6 H6 1.0000 . ?
C6 C9 1.538(12) . ?
C6 C60 1.532(12) . ?
C6 C79 1.520(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C36 1.521(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C66 1.521(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C36 1.531(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C78 1.51(3) . ?
C12 H12 1.0000 . ?
C12 C14 1.539(13) . ?
C12 C17 1.530(12) . ?
C12 C67 1.538(12) . ?
C13 H13 1.0000 . ?
C13 C15 1.523(13) . ?
C13 C18 1.534(13) . ?
C13 C54 1.518(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9802 . ?
C15 H15B 0.9799 . ?
C15 H15C 0.9801 . ?
C16 H16 1.0000 . ?
C16 C26 1.524(12) . ?
C16 C30 1.535(12) . ?
C16 C80 1.523(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9803 . ?
C18 H18B 0.9798 . ?
C18 H18C 0.9798 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C62 1.531(12) . ?
C20 H20 1.0000 . ?
C20 C25 1.520(12) . ?
C20 C28 1.534(12) . ?
C20 C37 1.523(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C64 1.532(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C62 1.529(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C34 1.527(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C64 1.517(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C34 1.530(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.526(11) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.503(11) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.526(9) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.532(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.512(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.521(14) . ?
C42 H42 1.0000 . ?
C42 C44 1.558(16) . ?
C43 C55 1.516(15) . ?
C44 H44 1.0000 . ?
C44 C45 1.536(17) . ?
C44 C46 1.517(18) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.517(12) . ?
C48 H48 1.0000 . ?
C48 C49 1.537(12) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.523(12) . ?
C51 H51 1.0000 . ?
C51 C52 1.524(12) . ?
C51 C53 1.526(12) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.409(16) . ?
C55 C59 1.407(17) . ?
C56 H56 0.9500 . ?
C56 C57 1.424(18) . ?
C57 H57 0.9500 . ?
C57 C58 1.42(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.460(19) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9801 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.48(3) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.512(12) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.509(11) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.494(17) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.555(15) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.543(15) . ?
C72 H72 1.0000 . ?
C72 C74 1.517(16) . ?
C73 C81 1.478(15) . ?
C74 H74 1.0000 . ?
C74 C75 1.551(17) . ?
C74 C76 1.514(19) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.521(19) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.429(15) . ?
C81 C85 1.406(16) . ?
C82 H82 0.9500 . ?
C82 C83 1.460(17) . ?
C83 H83 0.9500 . ?
C83 C84 1.378(19) . ?
C84 H84 0.9500 . ?
C84 C85 1.434(17) . ?
C85 H85 0.9500 . ?
O0AA C87 1.447(12) . ?
O0AA C88 1.447(12) . ?
O30 C86 1.443(12) . ?
O30 C89 1.462(12) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.49(4) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.49(4) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
O31 C90 1.458(12) . ?
O31 C92 1.446(13) . ?
O32 C91 1.468(13) . ?
O32 C93 1.462(13) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C93 1.506(13) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.513(13) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?

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
C55 Fe1 C56 41.0(5) . . ?
C55 Fe1 C57 68.4(5) . . ?
C55 Fe1 C58 69.5(5) . . ?
C55 Fe1 C59 41.0(5) . . ?
C55 Fe1 C81 121.6(4) . . ?
C55 Fe1 C82 105.8(5) . . ?
C55 Fe1 C83 123.3(5) . . ?
C55 Fe1 C84 158.8(5) . . ?
C55 Fe1 C85 158.1(5) . . ?
C56 Fe1 C57 40.5(5) . . ?
C56 Fe1 C58 68.9(5) . . ?
C56 Fe1 C82 120.2(4) . . ?
C56 Fe1 C83 158.5(5) . . ?
C56 Fe1 C84 159.8(5) . . ?
C57 Fe1 C84 125.2(6) . . ?
C58 Fe1 C57 40.4(6) . . ?
C58 Fe1 C82 161.2(5) . . ?
C58 Fe1 C83 124.6(6) . . ?
C58 Fe1 C84 109.1(6) . . ?
C59 Fe1 C56 69.2(5) . . ?
C59 Fe1 C57 68.8(5) . . ?
C59 Fe1 C58 42.0(5) . . ?
C59 Fe1 C82 122.6(5) . . ?
C59 Fe1 C83 108.5(6) . . ?
C59 Fe1 C84 123.7(6) . . ?
C81 Fe1 C56 105.3(5) . . ?
C81 Fe1 C57 121.1(5) . . ?
C81 Fe1 C58 157.0(5) . . ?
C81 Fe1 C59 158.7(5) . . ?
C81 Fe1 C82 41.1(4) . . ?
C81 Fe1 C83 68.7(5) . . ?
C81 Fe1 C84 68.2(5) . . ?
C81 Fe1 C85 40.6(5) . . ?
C82 Fe1 C57 156.4(5) . . ?
C82 Fe1 C84 68.3(5) . . ?
C83 Fe1 C57 160.3(6) . . ?
C83 Fe1 C82 41.7(5) . . ?
C83 Fe1 C84 39.0(5) . . ?
C85 Fe1 C56 122.0(5) . . ?
C85 Fe1 C57 107.6(5) . . ?
C85 Fe1 C58 122.3(6) . . ?
C85 Fe1 C59 159.6(5) . . ?
C85 Fe1 C82 68.9(5) . . ?
C85 Fe1 C83 67.7(5) . . ?
C85 Fe1 C84 40.8(5) . . ?
O2 Si1 O3 110.0(5) . . ?
O2 Si1 O7 108.8(5) . . ?
O2 Si1 C47 112.6(6) . . ?
O3 Si1 C47 106.9(6) . . ?
O7 Si1 O3 109.4(5) . . ?
O7 Si1 C47 109.1(6) . . ?
O7 Si2 O8 109.0(5) . . ?
O7 Si2 O29 110.7(5) . . ?
O7 Si2 C54 111.7(8) . . ?
O8 Si2 C54 109.6(7) . . ?
O29 Si2 O8 108.6(5) . . ?
O29 Si2 C54 107.1(7) . . ?
O1 Si3 C50 110.2(6) . . ?
O6 Si3 O1 108.5(5) . . ?
O6 Si3 O8 108.6(5) . . ?
O6 Si3 C50 110.3(6) . . ?
O8 Si3 O1 109.2(5) . . ?
O8 Si3 C50 109.9(6) . . ?
O1 Si4 O2 111.0(5) . . ?
O1 Si4 O10 108.0(5) . . ?
O1 Si4 C38 110.9(5) . . ?
O2 Si4 O10 108.8(5) . . ?
O2 Si4 C38 108.4(5) . . ?
O10 Si4 C38 109.8(5) . . ?
O3 Si5 O4 108.7(5) . . ?
O3 Si5 O11 108.8(5) . . ?
O3 Si5 C33 110.3(7) . . ?
O4 Si5 C33 110.9(6) . . ?
O11 Si5 O4 108.8(5) . . ?
O11 Si5 C33 109.3(6) . . ?
O4 Si6 O29 109.4(5) . . ?
O4 Si6 C31 110.2(5) . . ?
O5 Si6 O4 109.2(5) . . ?
O5 Si6 O29 108.0(5) . . ?
O5 Si6 C31 107.9(5) . . ?
O29 Si6 C31 112.1(5) . . ?
O5 Si7 C35 110.9(5) . . ?
O6 Si7 O5 107.8(5) . . ?
O6 Si7 O9 107.9(5) . . ?
O6 Si7 C35 108.7(5) . . ?
O9 Si7 O5 109.7(5) . . ?
O9 Si7 C35 111.7(6) . . ?
O9 Si8 O10 109.1(5) . . ?
O9 Si8 O11 109.2(5) . . ?
O9 Si8 C37 111.8(7) . . ?
O10 Si8 O11 108.7(5) . . ?
O10 Si8 C37 109.3(5) . . ?
O11 Si8 C37 108.9(6) . . ?
O14 Si9 O15 110.4(5) . . ?
O14 Si9 O24 109.6(6) . . ?
O14 Si9 C68 109.4(5) . . ?
O15 Si9 C68 110.4(5) . . ?
O24 Si9 O15 108.8(5) . . ?
O24 Si9 C68 108.1(6) . . ?
O15 Si10 O22 110.0(4) . . ?
O15 Si10 C77 108.5(5) . . ?
O16 Si10 O15 109.2(5) . . ?
O16 Si10 O22 109.0(4) . . ?
O16 Si10 C77 109.9(5) . . ?
O22 Si10 C77 110.3(6) . . ?
O20 Si11 O21 109.6(5) . . ?
O20 Si11 C80 112.3(7) . . ?
O21 Si11 C80 108.6(6) . . ?
O22 Si11 O20 109.4(5) . . ?
O22 Si11 O21 108.0(5) . . ?
O22 Si11 C80 108.9(7) . . ?
O14 Si12 C79 113.0(6) . . ?
O19 Si12 O14 107.6(6) . . ?
O19 Si12 C79 111.7(7) . . ?
O20 Si12 O14 108.1(5) . . ?
O20 Si12 O19 110.1(5) . . ?
O20 Si12 C79 106.2(6) . . ?
O23 Si13 O24 110.3(6) . . ?
O23 Si13 O25 108.5(6) . . ?
O23 Si13 C61 107.8(7) . . ?
O24 Si13 O25 109.2(6) . . ?
O24 Si13 C61 108.8(8) . . ?
O25 Si13 C61 112.2(8) . . ?
O16 Si14 C63 110.2(5) . . ?
O17 Si14 O16 109.6(5) . . ?
O17 Si14 O25 109.3(6) . . ?
O17 Si14 C63 110.5(6) . . ?
O25 Si14 O16 108.4(5) . . ?
O25 Si14 C63 108.7(6) . . ?
O17 Si15 O21 108.2(5) . . ?
O17 Si15 C65 110.7(5) . . ?
O18 Si15 O17 107.7(6) . . ?
O18 Si15 O21 109.8(5) . . ?
O18 Si15 C65 109.7(6) . . ?
O21 Si15 C65 110.7(6) . . ?
O18 Si16 O23 107.5(6) . . ?
O18 Si16 C67 109.1(7) . . ?
O19 Si16 O18 109.1(6) . . ?
O19 Si16 O23 108.2(6) . . ?
O19 Si16 C67 112.4(7) . . ?
O23 Si16 C67 110.4(7) . . ?
Si4 O1 Si3 143.1(5) . . ?
Si1 O2 Si4 152.8(6) . . ?
Si5 O3 Si1 145.3(6) . . ?
Si6 O4 Si5 144.9(6) . . ?
Si6 O5 Si7 145.7(6) . . ?
Si3 O6 Si7 162.7(7) . . ?
Si2 O7 Si1 146.8(6) . . ?
Si2 O8 Si3 142.1(6) . . ?
Si8 O9 Si7 140.3(6) . . ?
Si8 O10 Si4 149.2(5) . . ?
Si5 O11 Si8 158.5(6) . . ?
Si9 O14 Si12 154.0(7) . . ?
Si10 O15 Si9 142.3(6) . . ?
Si10 O16 Si14 150.2(6) . . ?
Si14 O17 Si15 149.4(7) . . ?
Si15 O18 Si16 149.8(7) . . ?
Si16 O19 Si12 148.9(6) . . ?
Si11 O20 Si12 145.8(6) . . ?
Si11 O21 Si15 150.3(7) . . ?
Si11 O22 Si10 151.8(6) . . ?
Si13 O23 Si16 151.7(8) . . ?
Si9 O24 Si13 147.5(7) . . ?
Si14 O25 Si13 146.5(6) . . ?
C40 N1 H1 119.0 . . ?
C41 N1 H1 119.0 . . ?
C41 N1 C40 121.9(9) . . ?
C42 N2 H2 120.0 . . ?
C43 N2 H2 120.0 . . ?
C43 N2 C42 120.0(9) . . ?
C70 N3 H3 116.9 . . ?
C71 N3 H3 116.9 . . ?
C71 N3 C70 126.1(9) . . ?
C72 N4 H4 120.0 . . ?
C73 N4 H4 120.0 . . ?
C73 N4 C72 120.0(9) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C32 C1 H1A 109.5 . . ?
C32 C1 H1B 109.5 . . ?
C32 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C48 C2 H2A 109.5 . . ?
C48 C2 H2B 109.5 . . ?
C48 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C32 C3 H3A 109.5 . . ?
C32 C3 H3B 109.5 . . ?
C32 C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C78 C4 H4A 109.5 . . ?
C78 C4 H4B 109.5 . . ?
C78 C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C66 C5 H5A 109.5 . . ?
C66 C5 H5B 109.5 . . ?
C66 C5 H5C 109.5 . . ?
C9 C6 H6 110.4 . . ?
C60 C6 H6 110.4 . . ?
C60 C6 C9 101.1(14) . . ?
C79 C6 H6 110.4 . . ?
C79 C6 C9 108.1(18) . . ?
C79 C6 C60 116.1(14) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C36 C7 H7A 109.5 . . ?
C36 C7 H7B 109.5 . . ?
C36 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C66 C8 H8A 109.5 . . ?
C66 C8 H8B 109.5 . . ?
C66 C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C36 C10 H10A 109.5 . . ?
C36 C10 H10B 109.5 . . ?
C36 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C78 C11 H11A 109.5 . . ?
C78 C11 H11B 109.5 . . ?
C78 C11 H11C 109.5 . . ?
C14 C12 H12 109.0 . . ?
C17 C12 H12 109.0 . . ?
C17 C12 C14 114(3) . . ?
C17 C12 C67 110.1(18) . . ?
C67 C12 H12 109.0 . . ?
C67 C12 C14 106(2) . . ?
C15 C13 H13 108.9 . . ?
C15 C13 C18 102.6(16) . . ?
C18 C13 H13 108.9 . . ?
C54 C13 H13 108.9 . . ?
C54 C13 C15 126(2) . . ?
C54 C13 C18 100(2) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 110.9 . . ?
C13 C15 H15B 104.4 . . ?
C13 C15 H15C 113.0 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.4 . . ?
C26 C16 H16 110.6 . . ?
C26 C16 C30 116.9(19) . . ?
C30 C16 H16 110.6 . . ?
C80 C16 H16 110.6 . . ?
C80 C16 C26 103.4(17) . . ?
C80 C16 C30 104.1(17) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 106.0 . . ?
C13 C18 H18B 114.4 . . ?
C13 C18 H18C 108.0 . . ?
H18A C18 H18B 109.4 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C62 C19 H19A 109.5 . . ?
C62 C19 H19B 109.5 . . ?
C62 C19 H19C 109.5 . . ?
C25 C20 H20 105.7 . . ?
C25 C20 C28 113(2) . . ?
C25 C20 C37 110.5(18) . . ?
C28 C20 H20 105.7 . . ?
C37 C20 H20 105.7 . . ?
C37 C20 C28 115.5(15) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C64 C21 H21A 109.5 . . ?
C64 C21 H21B 109.5 . . ?
C64 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C62 C22 H22A 109.5 . . ?
C62 C22 H22B 109.5 . . ?
C62 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C34 C23 H23A 109.5 . . ?
C34 C23 H23B 109.5 . . ?
C34 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C64 C24 H24A 109.5 . . ?
C64 C24 H24B 109.5 . . ?
C64 C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C26 H26A 109.5 . . ?
C16 C26 H26B 109.5 . . ?
C16 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34 C27 H27A 109.5 . . ?
C34 C27 H27B 109.5 . . ?
C34 C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 O29 Si6 154.1(6) . . ?
C16 C30 H30A 109.5 . . ?
C16 C30 H30B 109.5 . . ?
C16 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si6 C31 H31A 108.0 . . ?
Si6 C31 H31B 108.0 . . ?
H31A C31 H31B 107.2 . . ?
C32 C31 Si6 117.2(8) . . ?
C32 C31 H31A 108.0 . . ?
C32 C31 H31B 108.0 . . ?
C1 C32 C3 110.1(16) . . ?
C1 C32 C31 109.4(13) . . ?
C1 C32 H32 109.0 . . ?
C3 C32 H32 109.0 . . ?
C31 C32 C3 110.3(11) . . ?
C31 C32 H32 109.0 . . ?
Si5 C33 H33A 107.0 . . ?
Si5 C33 H33B 107.0 . . ?
H33A C33 H33B 106.7 . . ?
C34 C33 Si5 121.4(11) . . ?
C34 C33 H33A 107.0 . . ?
C34 C33 H33B 107.0 . . ?
C23 C34 C27 110(2) . . ?
C23 C34 H34 107.8 . . ?
C27 C34 H34 107.8 . . ?
C33 C34 C23 110.4(17) . . ?
C33 C34 C27 113.2(14) . . ?
C33 C34 H34 107.8 . . ?
Si7 C35 H35A 107.3 . . ?
Si7 C35 H35B 107.3 . . ?
H35A C35 H35B 106.9 . . ?
C36 C35 Si7 120.2(11) . . ?
C36 C35 H35A 107.3 . . ?
C36 C35 H35B 107.3 . . ?
C7 C36 C10 113(2) . . ?
C7 C36 C35 114.8(19) . . ?
C7 C36 H36 107.1 . . ?
C10 C36 H36 107.1 . . ?
C35 C36 C10 107.0(15) . . ?
C35 C36 H36 107.1 . . ?
Si8 C37 H37A 107.9 . . ?
Si8 C37 H37B 107.9 . . ?
C20 C37 Si8 117.6(11) . . ?
C20 C37 H37A 107.9 . . ?
C20 C37 H37B 107.9 . . ?
H37A C37 H37B 107.2 . . ?
Si4 C38 H38A 108.0 . . ?
Si4 C38 H38B 108.0 . . ?
H38A C38 H38B 107.3 . . ?
C39 C38 Si4 117.1(8) . . ?
C39 C38 H38A 108.0 . . ?
C39 C38 H38B 108.0 . . ?
C38 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 C38 110.0(9) . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
N1 C40 C39 115.2(9) . . ?
N1 C40 H40A 108.5 . . ?
N1 C40 H40B 108.5 . . ?
C39 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
O13 C41 N1 121.2(9) . . ?
O13 C41 C42 122.8(9) . . ?
N1 C41 C42 116.0(8) . . ?
N2 C42 C41 111.6(8) . . ?
N2 C42 H42 108.4 . . ?
N2 C42 C44 107.7(9) . . ?
C41 C42 H42 108.4 . . ?
C41 C42 C44 112.4(8) . . ?
C44 C42 H42 108.4 . . ?
O12 C43 N2 123.8(9) . . ?
O12 C43 C55 119.2(9) . . ?
N2 C43 C55 116.9(9) . . ?
C42 C44 H44 108.4 . . ?
C45 C44 C42 113.3(9) . . ?
C45 C44 H44 108.4 . . ?
C46 C44 C42 109.2(10) . . ?
C46 C44 H44 108.4 . . ?
C46 C44 C45 109.1(11) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si1 C47 H47A 108.2 . . ?
Si1 C47 H47B 108.2 . . ?
H47A C47 H47B 107.3 . . ?
C48 C47 Si1 116.4(10) . . ?
C48 C47 H47A 108.2 . . ?
C48 C47 H47B 108.2 . . ?
C2 C48 H48 108.5 . . ?
C2 C48 C49 109.7(16) . . ?
C47 C48 C2 109.8(15) . . ?
C47 C48 H48 108.5 . . ?
C47 C48 C49 111.6(15) . . ?
C49 C48 H48 108.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si3 C50 H50A 108.7 . . ?
Si3 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 Si3 114.4(10) . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C50 C51 H51 110.6 . . ?
C50 C51 C52 109.0(16) . . ?
C50 C51 C53 113.2(14) . . ?
C52 C51 H51 110.6 . . ?
C52 C51 C53 102.4(17) . . ?
C53 C51 H51 110.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 106.2 . . ?
Si2 C54 H54B 106.2 . . ?
C13 C54 Si2 124.5(14) . . ?
C13 C54 H54A 106.2 . . ?
C13 C54 H54B 106.2 . . ?
H54A C54 H54B 106.4 . . ?
C43 C55 Fe1 120.5(7) . . ?
C56 C55 Fe1 71.4(7) . . ?
C56 C55 C43 128.0(10) . . ?
C59 C55 Fe1 71.1(8) . . ?
C59 C55 C43 121.7(10) . . ?
C59 C55 C56 110.1(11) . . ?
Fe1 C56 H56 126.3 . . ?
C55 C56 Fe1 67.6(7) . . ?
C55 C56 H56 126.2 . . ?
C55 C56 C57 107.6(11) . . ?
C57 C56 Fe1 71.4(7) . . ?
C57 C56 H56 126.2 . . ?
Fe1 C57 H57 129.3 . . ?
C56 C57 Fe1 68.1(6) . . ?
C56 C57 H57 125.9 . . ?
C58 C57 Fe1 68.3(7) . . ?
C58 C57 C56 108.3(11) . . ?
C58 C57 H57 125.9 . . ?
Fe1 C58 H58 125.4 . . ?
C57 C58 Fe1 71.3(7) . . ?
C57 C58 H58 126.3 . . ?
C57 C58 C59 107.5(11) . . ?
C59 C58 Fe1 68.6(7) . . ?
C59 C58 H58 126.3 . . ?
Fe1 C59 H59 127.5 . . ?
C55 C59 Fe1 67.9(7) . . ?
C55 C59 C58 106.4(11) . . ?
C55 C59 H59 126.8 . . ?
C58 C59 Fe1 69.4(7) . . ?
C58 C59 H59 126.8 . . ?
C6 C60 H60A 117.7 . . ?
C6 C60 H60B 88.9 . . ?
C6 C60 H60C 119.4 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si13 C61 H61A 108.0 . . ?
Si13 C61 H61B 108.0 . . ?
H61A C61 H61B 107.3 . . ?
C62 C61 Si13 117.1(13) . . ?
C62 C61 H61A 108.0 . . ?
C62 C61 H61B 108.0 . . ?
C19 C62 H62 107.7 . . ?
C22 C62 C19 110.5(18) . . ?
C22 C62 H62 107.7 . . ?
C61 C62 C19 108.1(18) . . ?
C61 C62 C22 114.8(18) . . ?
C61 C62 H62 107.7 . . ?
Si14 C63 H63A 108.1 . . ?
Si14 C63 H63B 108.1 . . ?
H63A C63 H63B 107.3 . . ?
C64 C63 Si14 116.7(10) . . ?
C64 C63 H63A 108.1 . . ?
C64 C63 H63B 108.1 . . ?
C21 C64 H64 107.7 . . ?
C24 C64 C21 102.1(19) . . ?
C24 C64 H64 107.7 . . ?
C63 C64 C21 112.8(16) . . ?
C63 C64 C24 118.4(16) . . ?
C63 C64 H64 107.7 . . ?
Si15 C65 H65A 107.6 . . ?
Si15 C65 H65B 107.6 . . ?
H65A C65 H65B 107.0 . . ?
C66 C65 Si15 119.0(9) . . ?
C66 C65 H65A 107.6 . . ?
C66 C65 H65B 107.6 . . ?
C5 C66 H66 105.4 . . ?
C8 C66 C5 116(2) . . ?
C8 C66 H66 105.4 . . ?
C65 C66 C5 113.1(15) . . ?
C65 C66 C8 111.0(14) . . ?
C65 C66 H66 105.4 . . ?
Si16 C67 H67A 108.5 . . ?
Si16 C67 H67B 108.5 . . ?
C12 C67 Si16 114.9(13) . . ?
C12 C67 H67A 108.5 . . ?
C12 C67 H67B 108.5 . . ?
H67A C67 H67B 107.5 . . ?
Si9 C68 H68A 107.9 . . ?
Si9 C68 H68B 107.9 . . ?
H68A C68 H68B 107.2 . . ?
C69 C68 Si9 117.8(8) . . ?
C69 C68 H68A 107.9 . . ?
C69 C68 H68B 107.9 . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C68 C69 C70 111.0(9) . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
N3 C70 C69 113.2(9) . . ?
N3 C70 H70A 108.9 . . ?
N3 C70 H70B 108.9 . . ?
C69 C70 H70A 108.9 . . ?
C69 C70 H70B 108.9 . . ?
H70A C70 H70B 107.8 . . ?
O27 C71 N3 123.3(10) . . ?
O27 C71 C72 120.5(9) . . ?
N3 C71 C72 116.0(9) . . ?
N4 C72 C71 109.7(8) . . ?
N4 C72 H72 108.5 . . ?
N4 C72 C74 110.7(9) . . ?
C71 C72 H72 108.5 . . ?
C74 C72 C71 110.9(9) . . ?
C74 C72 H72 108.5 . . ?
O26 C73 N4 121.3(9) . . ?
O26 C73 C81 121.4(9) . . ?
N4 C73 C81 117.2(9) . . ?
C72 C74 H74 107.4 . . ?
C72 C74 C75 111.6(10) . . ?
C75 C74 H74 107.4 . . ?
C76 C74 C72 112.4(11) . . ?
C76 C74 H74 107.4 . . ?
C76 C74 C75 110.3(10) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si10 C77 H77A 107.6 . . ?
Si10 C77 H77B 107.6 . . ?
H77A C77 H77B 107.0 . . ?
C78 C77 Si10 118.8(9) . . ?
C78 C77 H77A 107.6 . . ?
C78 C77 H77B 107.6 . . ?
C4 C78 C11 115(2) . . ?
C4 C78 C77 110.0(13) . . ?
C4 C78 H78 106.6 . . ?
C11 C78 C77 112.0(16) . . ?
C11 C78 H78 106.6 . . ?
C77 C78 H78 106.6 . . ?
Si12 C79 H79A 107.4 . . ?
Si12 C79 H79B 107.4 . . ?
C6 C79 Si12 119.5(13) . . ?
C6 C79 H79A 107.4 . . ?
C6 C79 H79B 107.4 . . ?
H79A C79 H79B 107.0 . . ?
Si11 C80 H80A 107.2 . . ?
Si11 C80 H80B 107.2 . . ?
C16 C80 Si11 120.7(12) . . ?
C16 C80 H80A 107.2 . . ?
C16 C80 H80B 107.2 . . ?
H80A C80 H80B 106.8 . . ?
C73 C81 Fe1 119.7(7) . . ?
C82 C81 Fe1 70.5(6) . . ?
C82 C81 C73 128.3(10) . . ?
C85 C81 Fe1 69.9(7) . . ?
C85 C81 C73 122.4(9) . . ?
C85 C81 C82 108.9(10) . . ?
Fe1 C82 H82 126.8 . . ?
C81 C82 Fe1 68.4(6) . . ?
C81 C82 H82 127.4 . . ?
C81 C82 C83 105.2(10) . . ?
C83 C82 Fe1 68.9(7) . . ?
C83 C82 H82 127.4 . . ?
Fe1 C83 H83 125.2 . . ?
C82 C83 Fe1 69.3(6) . . ?
C82 C83 H83 125.1 . . ?
C84 C83 Fe1 72.0(8) . . ?
C84 C83 C82 109.8(11) . . ?
C84 C83 H83 125.1 . . ?
Fe1 C84 H84 128.8 . . ?
C83 C84 Fe1 69.1(8) . . ?
C83 C84 H84 126.2 . . ?
C83 C84 C85 107.6(11) . . ?
C85 C84 Fe1 67.5(7) . . ?
C85 C84 H84 126.2 . . ?
Fe1 C85 H85 124.6 . . ?
C81 C85 Fe1 69.5(7) . . ?
C81 C85 C84 108.4(10) . . ?
C81 C85 H85 125.8 . . ?
C84 C85 Fe1 71.7(8) . . ?
C84 C85 H85 125.8 . . ?
C87 O0AA C88 109(2) . . ?
C86 O30 C89 104.6(16) . . ?
O30 C86 H86A 109.3 . . ?
O30 C86 H86B 109.3 . . ?
O30 C86 C87 111(3) . . ?
H86A C86 H86B 108.0 . . ?
C87 C86 H86A 109.3 . . ?
C87 C86 H86B 109.3 . . ?
O0AA C87 C86 97(2) . . ?
O0AA C87 H87A 112.3 . . ?
O0AA C87 H87B 112.3 . . ?
C86 C87 H87A 112.3 . . ?
C86 C87 H87B 112.3 . . ?
H87A C87 H87B 109.9 . . ?
O0AA C88 H88A 108.2 . . ?
O0AA C88 H88B 108.2 . . ?
O0AA C88 C89 116(2) . . ?
H88A C88 H88B 107.4 . . ?
C89 C88 H88A 108.2 . . ?
C89 C88 H88B 108.2 . . ?
O30 C89 C88 103(2) . . ?
O30 C89 H89A 111.1 . . ?
O30 C89 H89B 111.1 . . ?
C88 C89 H89A 111.1 . . ?
C88 C89 H89B 111.1 . . ?
H89A C89 H89B 109.1 . . ?
C92 O31 C90 98.3(15) . . ?
C93 O32 C91 103.6(14) . . ?
O31 C90 H90A 108.5 . . ?
O31 C90 H90B 108.5 . . ?
O31 C90 C93 115(3) . . ?
H90A C90 H90B 107.5 . . ?
C93 C90 H90A 108.5 . . ?
C93 C90 H90B 108.5 . . ?
O32 C91 H91A 111.7 . . ?
O32 C91 H91B 111.7 . . ?
O32 C91 C92 100(3) . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91A 111.7 . . ?
C92 C91 H91B 111.7 . . ?
O31 C92 C91 119(3) . . ?
O31 C92 H92A 107.6 . . ?
O31 C92 H92B 107.6 . . ?
C91 C92 H92A 107.6 . . ?
C91 C92 H92B 107.6 . . ?
H92A C92 H92B 107.0 . . ?
O32 C93 C90 93(3) . . ?
O32 C93 H93A 113.1 . . ?
O32 C93 H93B 113.1 . . ?
C90 C93 H93A 113.1 . . ?
C90 C93 H93B 113.1 . . ?
H93A C93 H93B 110.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C55 C56 C57 -60.5(8) . . . . ?
Fe1 C55 C59 C58 58.9(9) . . . . ?
Fe1 C56 C57 C58 -56.5(9) . . . . ?
Fe1 C57 C58 C59 -59.3(9) . . . . ?
Fe1 C58 C59 C55 -57.9(9) . . . . ?
Fe1 C81 C82 C83 -59.5(8) . . . . ?
Fe1 C81 C85 C84 61.4(10) . . . . ?
Fe1 C82 C83 C84 -60.8(11) . . . . ?
Fe1 C83 C84 C85 -56.6(10) . . . . ?
Fe1 C84 C85 C81 -60.1(8) . . . . ?
Si1 C47 C48 C2 76.3(18) . . . . ?
Si1 C47 C48 C49 -161.8(13) . . . . ?
Si3 C50 C51 C52 71.6(17) . . . . ?
Si3 C50 C51 C53 -175.1(12) . . . . ?
Si4 C38 C39 C40 173.5(9) . . . . ?
Si5 C33 C34 C23 62(2) . . . . ?
Si5 C33 C34 C27 -174.4(16) . . . . ?
Si6 C31 C32 C1 -67.2(17) . . . . ?
Si6 C31 C32 C3 171.6(13) . . . . ?
Si7 C35 C36 C7 52(3) . . . . ?
Si7 C35 C36 C10 178(2) . . . . ?
Si9 C68 C69 C70 -171.7(9) . . . . ?
Si10 C77 C78 C4 -170.1(16) . . . . ?
Si10 C77 C78 C11 61(2) . . . . ?
Si13 C61 C62 C19 -75(2) . . . . ?
Si13 C61 C62 C22 161.5(18) . . . . ?
Si14 C63 C64 C21 -171.3(17) . . . . ?
Si14 C63 C64 C24 -52(2) . . . . ?
Si15 C65 C66 C5 45(2) . . . . ?
Si15 C65 C66 C8 176.5(17) . . . . ?
O1 Si3 O6 Si7 -44(2) . . . . ?
O1 Si3 O8 Si2 76.9(10) . . . . ?
O1 Si3 C50 C51 -102.4(12) . . . . ?
O1 Si4 O2 Si1 -57.8(18) . . . . ?
O1 Si4 O10 Si8 70.7(13) . . . . ?
O1 Si4 C38 C39 59.6(11) . . . . ?
O2 Si1 O3 Si5 56.5(13) . . . . ?
O2 Si1 O7 Si2 -54.7(13) . . . . ?
O2 Si1 C47 C48 -63.3(13) . . . . ?
O2 Si4 O1 Si3 55.8(11) . . . . ?
O2 Si4 O10 Si8 -49.8(13) . . . . ?
O2 Si4 C38 C39 -178.3(9) . . . . ?
O3 Si1 O2 Si4 -63.6(18) . . . . ?
O3 Si1 O7 Si2 65.5(12) . . . . ?
O3 Si1 C47 C48 175.8(11) . . . . ?
O3 Si5 O4 Si6 -73.8(13) . . . . ?
O3 Si5 O11 Si8 55.9(18) . . . . ?
O3 Si5 C33 C34 -69.3(15) . . . . ?
O4 Si5 O3 Si1 65.3(12) . . . . ?
O4 Si5 O11 Si8 -62.4(18) . . . . ?
O4 Si5 C33 C34 51.2(16) . . . . ?
O4 Si6 O5 Si7 78.3(12) . . . . ?
O4 Si6 O29 Si2 -38.6(16) . . . . ?
O4 Si6 C31 C32 -51.4(12) . . . . ?
O5 Si6 O4 Si5 -52.8(14) . . . . ?
O5 Si6 O29 Si2 80.1(16) . . . . ?
O5 Si6 C31 C32 -170.5(10) . . . . ?
O5 Si7 O6 Si3 -72(2) . . . . ?
O5 Si7 O9 Si8 59.3(10) . . . . ?
O5 Si7 C35 C36 43.6(17) . . . . ?
O6 Si3 O1 Si4 54.3(11) . . . . ?
O6 Si3 O8 Si2 -41.3(11) . . . . ?
O6 Si3 C50 C51 17.5(14) . . . . ?
O6 Si7 O5 Si6 35.9(12) . . . . ?
O6 Si7 O9 Si8 -57.9(10) . . . . ?
O6 Si7 C35 C36 161.9(15) . . . . ?
O7 Si1 O2 Si4 56.2(18) . . . . ?
O7 Si1 O3 Si5 -63.0(12) . . . . ?
O7 Si1 C47 C48 57.6(13) . . . . ?
O7 Si2 O8 Si3 -74.5(10) . . . . ?
O7 Si2 O29 Si6 36.8(16) . . . . ?
O7 Si2 C54 C13 -60(2) . . . . ?
O8 Si2 O7 Si1 61.7(12) . . . . ?
O8 Si2 O29 Si6 -82.8(16) . . . . ?
O8 Si2 C54 C13 61(2) . . . . ?
O8 Si3 O1 Si4 -63.9(11) . . . . ?
O8 Si3 O6 Si7 75(2) . . . . ?
O8 Si3 C50 C51 137.2(11) . . . . ?
O9 Si7 O5 Si6 -81.4(12) . . . . ?
O9 Si7 O6 Si3 46(2) . . . . ?
O9 Si7 C35 C36 -79.1(16) . . . . ?
O9 Si8 O10 Si4 -72.6(13) . . . . ?
O9 Si8 O11 Si5 66.0(18) . . . . ?
O9 Si8 C37 C20 89.1(15) . . . . ?
O10 Si4 O1 Si3 -63.4(11) . . . . ?
O10 Si4 O2 Si1 60.9(18) . . . . ?
O10 Si4 C38 C39 -59.6(11) . . . . ?
O10 Si8 O9 Si7 66.9(10) . . . . ?
O10 Si8 O11 Si5 -52.8(18) . . . . ?
O10 Si8 C37 C20 -150.1(14) . . . . ?
O11 Si5 O3 Si1 -53.0(13) . . . . ?
O11 Si5 O4 Si6 44.6(14) . . . . ?
O11 Si5 C33 C34 171.1(14) . . . . ?
O11 Si8 O9 Si7 -51.7(10) . . . . ?
O11 Si8 O10 Si4 46.3(13) . . . . ?
O11 Si8 C37 C20 -31.5(16) . . . . ?
O12 C43 C55 Fe1 86.7(12) . . . . ?
O12 C43 C55 C56 176.2(11) . . . . ?
O12 C43 C55 C59 1.1(17) . . . . ?
O13 C41 C42 N2 -31.3(13) . . . . ?
O13 C41 C42 C44 89.8(11) . . . . ?
O14 Si9 O15 Si10 -48.1(11) . . . . ?
O14 Si9 O24 Si13 58.3(16) . . . . ?
O14 Si9 C68 C69 161.0(10) . . . . ?
O14 Si12 O19 Si16 -64.4(15) . . . . ?
O14 Si12 O20 Si11 48.5(14) . . . . ?
O14 Si12 C79 C6 -55.7(16) . . . . ?
O15 Si9 O14 Si12 70.9(18) . . . . ?
O15 Si9 O24 Si13 -62.5(15) . . . . ?
O15 Si9 C68 C69 -77.3(11) . . . . ?
O15 Si10 O16 Si14 58.2(13) . . . . ?
O15 Si10 O22 Si11 -73.6(13) . . . . ?
O15 Si10 C77 C78 161.6(13) . . . . ?
O16 Si10 O15 Si9 -70.2(10) . . . . ?
O16 Si10 O22 Si11 46.0(13) . . . . ?
O16 Si10 C77 C78 42.2(14) . . . . ?
O16 Si14 O17 Si15 -49.5(17) . . . . ?
O16 Si14 O25 Si13 64.4(14) . . . . ?
O16 Si14 C63 C64 -43.3(14) . . . . ?
O17 Si14 O16 Si10 63.7(13) . . . . ?
O17 Si14 O25 Si13 -55.0(14) . . . . ?
O17 Si14 C63 C64 78.0(14) . . . . ?
O17 Si15 O18 Si16 55.5(16) . . . . ?
O17 Si15 O21 Si11 -70.3(15) . . . . ?
O17 Si15 C65 C66 157.1(13) . . . . ?
O18 Si15 O17 Si14 -68.3(17) . . . . ?
O18 Si15 O21 Si11 47.1(15) . . . . ?
O18 Si15 C65 C66 38.4(15) . . . . ?
O18 Si16 O19 Si12 -50.9(16) . . . . ?
O18 Si16 O23 Si13 65.6(18) . . . . ?
O18 Si16 C67 C12 128.3(15) . . . . ?
O19 Si12 O14 Si9 49.2(18) . . . . ?
O19 Si12 O20 Si11 -68.8(13) . . . . ?
O19 Si12 C79 C6 65.9(15) . . . . ?
O19 Si16 O18 Si15 63.6(16) . . . . ?
O19 Si16 O23 Si13 -52.1(18) . . . . ?
O19 Si16 C67 C12 -110.6(16) . . . . ?
O20 Si11 O21 Si15 -50.1(15) . . . . ?
O20 Si11 O22 Si10 72.4(13) . . . . ?
O20 Si11 C80 C16 75.4(16) . . . . ?
O20 Si12 O14 Si9 -69.8(18) . . . . ?
O20 Si12 O19 Si16 53.3(15) . . . . ?
O20 Si12 C79 C6 -174.0(14) . . . . ?
O21 Si11 O20 Si12 68.0(13) . . . . ?
O21 Si11 O22 Si10 -46.8(13) . . . . ?
O21 Si11 C80 C16 -163.3(14) . . . . ?
O21 Si15 O17 Si14 50.3(17) . . . . ?
O21 Si15 O18 Si16 -62.0(16) . . . . ?
O21 Si15 C65 C66 -82.9(14) . . . . ?
O22 Si10 O15 Si9 49.3(11) . . . . ?
O22 Si10 O16 Si14 -61.9(13) . . . . ?
O22 Si10 C77 C78 -77.9(14) . . . . ?
O22 Si11 O20 Si12 -50.2(14) . . . . ?
O22 Si11 O21 Si15 68.9(15) . . . . ?
O22 Si11 C80 C16 -45.9(16) . . . . ?
O23 Si13 O24 Si9 -59.9(16) . . . . ?
O23 Si13 O25 Si14 54.2(14) . . . . ?
O23 Si13 C61 C62 -169.1(15) . . . . ?
O23 Si16 O18 Si15 -53.6(16) . . . . ?
O23 Si16 O19 Si12 65.7(16) . . . . ?
O23 Si16 C67 C12 10.4(18) . . . . ?
O24 Si9 O14 Si12 -48.9(18) . . . . ?
O24 Si9 O15 Si10 72.2(10) . . . . ?
O24 Si9 C68 C69 41.7(12) . . . . ?
O24 Si13 O23 Si16 52.0(18) . . . . ?
O24 Si13 O25 Si14 -66.0(14) . . . . ?
O24 Si13 C61 C62 -49.5(18) . . . . ?
O25 Si13 O23 Si16 -67.6(17) . . . . ?
O25 Si13 O24 Si9 59.2(16) . . . . ?
O25 Si13 C61 C62 71.4(18) . . . . ?
O25 Si14 O16 Si10 -55.6(13) . . . . ?
O25 Si14 O17 Si15 69.2(17) . . . . ?
O25 Si14 C63 C64 -162.0(13) . . . . ?
O26 C73 C81 Fe1 85.3(11) . . . . ?
O26 C73 C81 C82 173.2(10) . . . . ?
O26 C73 C81 C85 1.5(16) . . . . ?
O27 C71 C72 N4 -48.4(13) . . . . ?
O27 C71 C72 C74 74.2(13) . . . . ?
N1 C41 C42 N2 147.3(9) . . . . ?
N1 C41 C42 C44 -91.6(10) . . . . ?
N2 C42 C44 C45 167.2(10) . . . . ?
N2 C42 C44 C46 -70.9(12) . . . . ?
N2 C43 C55 Fe1 -95.6(10) . . . . ?
N2 C43 C55 C56 -6.1(17) . . . . ?
N2 C43 C55 C59 178.8(11) . . . . ?
N3 C71 C72 N4 135.2(9) . . . . ?
N3 C71 C72 C74 -102.2(11) . . . . ?
N4 C72 C74 C75 -60.9(12) . . . . ?
N4 C72 C74 C76 174.6(10) . . . . ?
N4 C73 C81 Fe1 -96.6(10) . . . . ?
N4 C73 C81 C82 -8.8(16) . . . . ?
N4 C73 C81 C85 179.5(10) . . . . ?
C9 C6 C79 Si12 -157.9(17) . . . . ?
C14 C12 C67 Si16 77(2) . . . . ?
C15 C13 C54 Si2 162(2) . . . . ?
C17 C12 C67 Si16 -159.8(19) . . . . ?
C18 C13 C54 Si2 -84(3) . . . . ?
C25 C20 C37 Si8 -65(2) . . . . ?
C26 C16 C80 Si11 155.1(15) . . . . ?
C28 C20 C37 Si8 165.1(17) . . . . ?
O29 Si2 O7 Si1 -57.7(12) . . . . ?
O29 Si2 O8 Si3 46.2(11) . . . . ?
O29 Si2 C54 C13 178.7(18) . . . . ?
O29 Si6 O4 Si5 65.2(13) . . . . ?
O29 Si6 O5 Si7 -40.5(12) . . . . ?
O29 Si6 C31 C32 70.7(11) . . . . ?
C30 C16 C80 Si11 -82(2) . . . . ?
C31 Si6 O4 Si5 -171.2(11) . . . . ?
C31 Si6 O5 Si7 -161.9(11) . . . . ?
C31 Si6 O29 Si2 -161.2(14) . . . . ?
C33 Si5 O3 Si1 -172.9(11) . . . . ?
C33 Si5 O4 Si6 164.8(12) . . . . ?
C33 Si5 O11 Si8 176.4(17) . . . . ?
C35 Si7 O5 Si6 154.8(11) . . . . ?
C35 Si7 O6 Si3 167(2) . . . . ?
C35 Si7 O9 Si8 -177.3(8) . . . . ?
C37 Si8 O9 Si7 -172.2(9) . . . . ?
C37 Si8 O10 Si4 165.0(12) . . . . ?
C37 Si8 O11 Si5 -171.7(17) . . . . ?
C38 Si4 O1 Si3 176.4(9) . . . . ?
C38 Si4 O2 Si1 -179.8(16) . . . . ?
C38 Si4 O10 Si8 -168.3(11) . . . . ?
C38 C39 C40 N1 175.2(10) . . . . ?
C40 N1 C41 O13 -2.3(14) . . . . ?
C40 N1 C41 C42 179.1(8) . . . . ?
C41 N1 C40 C39 -87.6(12) . . . . ?
C41 C42 C44 C45 43.9(13) . . . . ?
C41 C42 C44 C46 165.8(11) . . . . ?
C42 N2 C43 O12 -6.8(15) . . . . ?
C42 N2 C43 C55 175.6(9) . . . . ?
C43 N2 C42 C41 -74.4(11) . . . . ?
C43 N2 C42 C44 161.8(9) . . . . ?
C43 C55 C56 Fe1 -114.7(12) . . . . ?
C43 C55 C56 C57 -175.2(11) . . . . ?
C43 C55 C59 Fe1 114.8(11) . . . . ?
C43 C55 C59 C58 173.7(11) . . . . ?
C47 Si1 O2 Si4 177.3(16) . . . . ?
C47 Si1 O3 Si5 179.0(11) . . . . ?
C47 Si1 O7 Si2 -177.9(11) . . . . ?
C50 Si3 O1 Si4 175.2(10) . . . . ?
C50 Si3 O6 Si7 -165(2) . . . . ?
C50 Si3 O8 Si2 -162.0(10) . . . . ?
C54 Si2 O7 Si1 -177.0(11) . . . . ?
C54 Si2 O8 Si3 162.9(11) . . . . ?
C54 Si2 O29 Si6 158.9(16) . . . . ?
C55 C56 C57 Fe1 58.1(8) . . . . ?
C55 C56 C57 C58 1.6(14) . . . . ?
C56 C55 C59 Fe1 -61.0(9) . . . . ?
C56 C55 C59 C58 -2.2(15) . . . . ?
C56 C57 C58 Fe1 56.4(9) . . . . ?
C56 C57 C58 C59 -3.0(15) . . . . ?
C57 C58 C59 Fe1 61.1(9) . . . . ?
C57 C58 C59 C55 3.1(15) . . . . ?
C59 C55 C56 Fe1 60.9(9) . . . . ?
C59 C55 C56 C57 0.4(14) . . . . ?
C60 C6 C79 Si12 89(2) . . . . ?
C61 Si13 O23 Si16 170.7(17) . . . . ?
C61 Si13 O24 Si9 -178.0(14) . . . . ?
C61 Si13 O25 Si14 173.2(13) . . . . ?
C63 Si14 O16 Si10 -174.5(12) . . . . ?
C63 Si14 O17 Si15 -171.2(15) . . . . ?
C63 Si14 O25 Si13 -175.7(12) . . . . ?
C65 Si15 O17 Si14 171.7(15) . . . . ?
C65 Si15 O18 Si16 176.1(14) . . . . ?
C65 Si15 O21 Si11 168.3(13) . . . . ?
C67 Si16 O18 Si15 -173.3(14) . . . . ?
C67 Si16 O19 Si12 -172.1(14) . . . . ?
C67 Si16 O23 Si13 -175.5(16) . . . . ?
C68 Si9 O14 Si12 -167.4(16) . . . . ?
C68 Si9 O15 Si10 -169.2(9) . . . . ?
C68 Si9 O24 Si13 177.6(13) . . . . ?
C68 C69 C70 N3 -176.2(10) . . . . ?
C70 N3 C71 O27 -2.2(17) . . . . ?
C70 N3 C71 C72 174.0(9) . . . . ?
C71 N3 C70 C69 -110.1(12) . . . . ?
C71 C72 C74 C75 177.1(9) . . . . ?
C71 C72 C74 C76 52.5(13) . . . . ?
C72 N4 C73 O26 -3.2(15) . . . . ?
C72 N4 C73 C81 178.7(9) . . . . ?
C73 N4 C72 C71 -63.6(12) . . . . ?
C73 N4 C72 C74 173.7(9) . . . . ?
C73 C81 C82 Fe1 -113.0(11) . . . . ?
C73 C81 C82 C83 -172.5(11) . . . . ?
C73 C81 C85 Fe1 113.2(10) . . . . ?
C73 C81 C85 C84 174.6(11) . . . . ?
C77 Si10 O15 Si9 170.1(9) . . . . ?
C77 Si10 O16 Si14 177.1(12) . . . . ?
C77 Si10 O22 Si11 166.7(11) . . . . ?
C79 Si12 O14 Si9 172.9(16) . . . . ?
C79 Si12 O19 Si16 171.0(14) . . . . ?
C79 Si12 O20 Si11 170.1(13) . . . . ?
C80 Si11 O20 Si12 -171.2(12) . . . . ?
C80 Si11 O21 Si15 -173.1(14) . . . . ?
C80 Si11 O22 Si10 -164.5(12) . . . . ?
C81 C82 C83 Fe1 59.1(7) . . . . ?
C81 C82 C83 C84 -1.7(15) . . . . ?
C82 C81 C85 Fe1 -60.0(8) . . . . ?
C82 C81 C85 C84 1.5(14) . . . . ?
C82 C83 C84 Fe1 59.2(9) . . . . ?
C82 C83 C84 C85 2.6(17) . . . . ?
C83 C84 C85 Fe1 57.5(11) . . . . ?
C83 C84 C85 C81 -2.6(17) . . . . ?
C85 C81 C82 Fe1 59.6(8) . . . . ?
C85 C81 C82 C83 0.1(13) . . . . ?
O0AA C88 C89 O30 -56(3) . . . . ?
O30 C86 C87 O0AA 75(3) . . . . ?
C86 O30 C89 C88 58(3) . . . . ?
C87 O0AA C88 C89 62(3) . . . . ?
C88 O0AA C87 C86 -62(3) . . . . ?
C89 O30 C86 C87 -77(3) . . . . ?
O31 C90 C93 O32 -80(3) . . . . ?
O32 C91 C92 O31 61(4) . . . . ?
C90 O31 C92 C91 -52(4) . . . . ?
C91 O32 C93 C90 81(3) . . . . ?
C92 O31 C90 C93 63(3) . . . . ?
C93 O32 C91 C92 -74(3) . . . . ?

_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 0.155 0.014 0.697 156.9 27.8 ?
2 -0.155 0.514 0.303 156.9 27.4 ?
3 0.152 0.780 0.454 10.2 0.0 ?
4 0.307 0.025 0.358 16.4 2.2 ?
5 0.693 0.525 0.642 16.4 2.1 ?
6 0.848 0.280 0.546 10.2 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.830
_oxdiff_exptl_absorpt_empirical_full_min 0.685
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dioxane/Cyclohexane'
####################################################################### 
# 
# 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_210118d
_database_code_depnum_ccdc_archive 'CCDC 2096838'
loop_
_audit_author_name
_audit_author_address
'zhaohui zong'
;shandong university
China
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C80 Fe N4 O27 S2 Si16), 0.5(C71 Fe N4 O28 S Si16), 0.5(C2 S)'
_chemical_formula_sum            'C76.50 Fe N4 O27.50 S2 Si16'
_chemical_formula_weight         1984.22
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         FeCSi
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   37.4731(9)
_cell_length_b                   17.2234(3)
_cell_length_c                   42.6209(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.053(3)
_cell_angle_gamma                90
_cell_volume                     26797.4(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16940
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      75.7820
_cell_measurement_theta_min      2.8180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             7912
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            81724
_diffrn_reflns_point_group_measured_fraction_full 0.762
_diffrn_reflns_point_group_measured_fraction_max 0.708
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.596
_diffrn_reflns_theta_min         1.307
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  65.00   1.00   18.00    --  106.49 -57.00  60.00   31
  2  ω     34.00  66.00   1.00   18.00    --  106.49 -57.00  90.00   32
  3  ω     34.00  66.00   1.00   18.00    --  106.49 -57.00 120.00   32
  4  ω    -10.00  36.00   1.00    1.60    --   48.32 -31.00  65.00   46
  5  ω     75.00 111.00   1.00   18.00    --  106.49-125.00 -60.00   36
  6  ω     36.00 105.00   1.00   18.00    --  106.49 -77.00 -90.00   69
  7  ω     95.00 176.00   1.00   18.00    --  106.49  19.00 -30.00   81
  8  ω    134.00 161.00   1.00   18.00    --  106.49  31.00-134.00   27
  9  ω     94.00 172.00   1.00   18.00    --  106.49  19.00-150.00   78
 10  ω     50.00  77.00   1.00    1.60    --   48.32  31.00-134.00   27
 11  ω     34.00  65.00   1.00   18.00    --  106.49 -57.00 -60.00   31
 12  ω     39.00  66.00   1.00   18.00    --  106.49 -57.00-150.00   27
 13  ω     35.00  72.00   1.00   18.00    --  106.49-125.00 -60.00   37
 14  ω    -35.00  26.00   1.00    1.60    --  -48.32  31.00-134.00   61
 15  ω    -27.00  27.00   1.00    1.60    --  -48.32  19.00  30.00   54
 16  ω    -66.00 -14.00   1.00   18.00    --  -86.25  57.00  30.00   52
 17  ω   -122.00 -37.00   1.00    1.60    --  -48.32 -31.00  65.00   85
 18  ω   -141.00-116.00   1.00   18.00    --  -86.25 -31.00  65.00   25
 19  ω   -142.00 -71.00   1.00   18.00    --  -86.25 -57.00  90.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0383057000
_diffrn_orient_matrix_UB_12      -0.0299503000
_diffrn_orient_matrix_UB_13      -0.0169625000
_diffrn_orient_matrix_UB_21      0.0078632000
_diffrn_orient_matrix_UB_22      0.0206979000
_diffrn_orient_matrix_UB_23      -0.0329323000
_diffrn_orient_matrix_UB_31      0.0159691000
_diffrn_orient_matrix_UB_32      -0.0816944000
_diffrn_orient_matrix_UB_33      -0.0020843000
_diffrn_oxdiff_digest_frames     
;
014ff4e899ee2cbedb4efa0cdb1f359fa500902e782
;
_diffrn_oxdiff_digest_hkl        
;
013c3f5350b9ab8386fe5ba2d8f75e2f89b67e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.463
_reflns_Friedel_fraction_full    0.525
_reflns_Friedel_fraction_max     0.464
_reflns_number_gt                29814
_reflns_number_total             39871
_reflns_odcompleteness_completeness 98.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.774
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.219
_refine_ls_abs_structure_details 
;
 Flack x determined using 7372 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.155(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.778
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1860
_refine_ls_number_reflns         39871
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.1897
_refine_ls_R_factor_gt           0.1686
_refine_ls_restrained_S_all      1.801
_refine_ls_shift/su_max          4.352
_refine_ls_shift/su_mean         0.349
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4223
_refine_ls_wR_factor_ref         0.4445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Si-O03S
 1.55 with sigma of 0.01
 Si4-O01Z
 1.55 with sigma of 0.01
 O24-Si0T
 1.55 with sigma of 0.01
 O03S-Si2
 1.55 with sigma of 0.01
 O04R-Si0U
 1.55 with sigma of 0.01
 Si-O68
 1.55 with sigma of 0.01
 O04P-Si
 1.55 with sigma of 0.01
 O68-Si3
 1.55 with sigma of 0.01
 O04R-Si3
 1.55 with sigma of 0.01
 O03Q-Si01
 1.55 with sigma of 0.01
 Si1-O03Q
 1.55 with sigma of 0.01
 C04X-C03R = C04H-C03R = C03R-C033 = C04A-C037 = C05O-C04A = C059-C04A = C031-
 C030 = C050-C030 = C04O-C030 = C05R-C04N = C061-C04N = C04N-C02Z = C05T-C040 =
 C040-C03T = C05I-C040 = C80-C03D = C80-C67 = C80-C27 = C04I-C03Y = C067-C04I =
 C05U-C04I
 1.53 with sigma of 0.01
 Si3-O68 = Si-O68 = Si-O04P = Si0T-O04P = Si0T-O02M = Si0T-O24 = Si4-O24 = Si4-
 O06E = Si3-O06E = Si1-O01Z = Si4-O01Z = Si1-O05G = Si0U-O05G = Si0U-O035 = Si2-
 O035 = Si2-O03S = Si2-O06K = Si01-O06K = Si01-O03Q = Si1-O03Q = Si0U-O04R =
 Si3-O04R = Si01-O02M = Si-O03S
 1.59 with sigma of 0.01
 C070-C060
 1.53 with sigma of 0.01
 C07G-C070
 1.53 with sigma of 0.01
 C04G-C04F = C112-C04G = C04G-C043 = C052-C034 = C056-C034
 1.53 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(Si3) \\sim Ueq, Uanis(Si4) \\sim Ueq, Uanis(Si0T) \\sim Ueq, Uanis(Si)
\\sim Ueq, Uanis(Si2) \\sim Ueq, Uanis(Si01) \\sim Ueq, Uanis(Si0U) \\sim Ueq,
Uanis(Si1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(S2)=Sof(C2)=Sof(C46)=1-FVAR(1)
 Sof(S5)=Sof(C222)=Sof(C28)=FVAR(1)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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 0.72665(6) 0.47950(13) 0.83669(5) 0.0569(5) Uani 1 1 d . . . . .
Fe02 Fe 0.76878(8) 0.43534(16) 0.16206(6) 0.0743(7) Uani 1 1 d . . . . .
Si03 Si 0.54511(9) 0.2362(2) 0.38069(8) 0.0454(7) Uani 1 1 d . . . . .
Si04 Si 0.60169(9) 0.1052(2) 0.37680(8) 0.0427(7) Uani 1 1 d . . . . .
Si05 Si 0.64159(9) 0.1395(2) 0.44850(9) 0.0454(7) Uani 1 1 d . . . . .
Si06 Si 0.58587(10) 0.2697(2) 0.45213(8) 0.0460(8) Uani 1 1 d . . . . .
Si07 Si 0.65178(10) 0.2235(2) 0.35352(9) 0.0477(8) Uani 1 1 d . . . . .
Si08 Si 0.59422(11) 0.3556(2) 0.35707(9) 0.0496(8) Uani 1 1 d . . . . .
Si09 Si 0.55813(10) 0.8901(2) 0.67701(9) 0.0481(8) Uani 1 1 d . . . . .
Si0A Si 0.46164(9) 0.7787(3) 0.61517(9) 0.0532(9) Uani 1 1 d . . . . .
Si0B Si 0.69127(10) 0.2601(2) 0.42412(10) 0.0504(8) Uani 1 1 d . . . . .
Si0C Si 0.63392(11) 0.3909(2) 0.42743(10) 0.0518(8) Uani 1 1 d . . . . .
Si0D Si 0.50621(10) 0.7535(2) 0.68555(10) 0.0528(9) Uani 1 1 d . . . . .
Si0E Si 0.51401(10) 0.9138(3) 0.60631(9) 0.0529(9) Uani 1 1 d . . . . .
Si0F Si 0.60877(10) 0.7736(2) 0.65249(11) 0.0551(9) Uani 1 1 d . . . . .
Si0G Si 0.55811(11) 0.6372(2) 0.66102(12) 0.0601(10) Uani 1 1 d . . . . .
Si0H Si 0.85639(13) 0.2386(3) 0.65300(10) 0.0641(11) Uani 1 1 d . . . . .
Si0I Si 0.51242(12) 0.6612(3) 0.59091(13) 0.0743(14) Uani 1 1 d . . . . .
Si0J Si 0.56452(12) 0.7957(3) 0.58181(11) 0.0681(12) Uani 1 1 d . . . . .
S0K S 0.66236(15) 0.2978(5) 0.68226(17) 0.1056(19) Uani 1 1 d . . . . .
Si0L Si 0.91260(14) 0.1189(4) 0.64668(15) 0.0767(14) Uani 1 1 d . . . . .
Si0M Si 0.95950(16) 0.2415(4) 0.62188(18) 0.0848(17) Uani 1 1 d . . . . .
Si0N Si 0.87139(14) 0.0857(3) 0.57669(15) 0.0780(13) Uani 1 1 d . . . . .
Si0O Si 0.81366(14) 0.2089(4) 0.58005(13) 0.0834(16) Uani 1 1 d . . . . .
Si0P Si 0.9056(2) 0.3653(4) 0.63100(16) 0.101(2) Uani 1 1 d . . . . .
Si0Q Si 0.86282(19) 0.3367(4) 0.55671(16) 0.097(2) Uani 1 1 d . . . . .
O0R O 0.8968(2) 0.0960(5) 0.6216(2) 0.048(2) Uani 1 1 d . . . . .
Si0S Si 0.91934(18) 0.2089(5) 0.55166(15) 0.0948(19) Uani 1 1 d . . . . .
Si0T Si 0.9512(2) 0.6777(5) 0.43047(14) 0.108(2) Uani 1 1 d D U . . .
Si0U Si 0.9816(2) 0.7044(4) 0.31271(15) 0.116(3) Uani 1 1 d D U . . .
O00V O 0.6287(3) 0.1453(6) 0.3573(2) 0.053(2) Uani 1 1 d . . . . .
O00W O 0.6124(2) 0.1953(6) 0.4608(2) 0.048(2) Uani 1 1 d . . . . .
S00X S 0.8389(3) 0.2773(7) 0.3242(2) 0.144(3) Uiso 1 1 d . . . . .
O00Y O 0.5572(3) 0.2530(6) 0.4188(2) 0.059(2) Uani 1 1 d . . . . .
O00Z O 0.4794(3) 0.8595(7) 0.6081(2) 0.063(3) Uani 1 1 d . . . . .
O010 O 0.5331(3) 0.6837(6) 0.6807(3) 0.059(2) Uani 1 1 d . . . . .
O011 O 0.6214(3) 0.0990(6) 0.4151(2) 0.054(2) Uani 1 1 d . . . . .
Si01 Si 0.89385(18) 0.7017(5) 0.36509(18) 0.121(3) Uani 1 1 d D U . . .
O013 O 0.5392(3) 0.7193(10) 0.5761(3) 0.083(4) Uani 1 1 d . . . . .
O014 O 0.5655(2) 0.1569(6) 0.3731(2) 0.054(2) Uani 1 1 d . . . . .
O015 O 0.5929(3) 0.8394(6) 0.6718(3) 0.060(2) Uani 1 1 d . . . . .
O016 O 0.5339(3) 0.6251(7) 0.6242(3) 0.070(3) Uani 1 1 d . . . . .
O017 O 0.5582(3) 0.3066(6) 0.3603(2) 0.057(2) Uani 1 1 d . . . . .
Si1 Si 0.9466(2) 0.8302(6) 0.3485(2) 0.130(3) Uani 1 1 d D U . . .
O019 O 0.4731(3) 0.7586(7) 0.6528(3) 0.061(2) Uani 1 1 d . . . . .
O01A O 0.8389(3) 0.1274(6) 0.5659(3) 0.071(3) Uani 1 1 d . . . . .
O01B O 0.8919(2) 0.2584(8) 0.54193(19) 0.064(3) Uani 1 1 d . . . . .
O01C O 0.6834(3) 0.2333(6) 0.3861(2) 0.055(2) Uani 1 1 d . . . . .
O01D O 0.7101(3) 0.5498(5) 0.7254(3) 0.060(3) Uani 1 1 d . . . . .
O01E O 0.6105(3) 0.3984(6) 0.3910(2) 0.054(2) Uani 1 1 d . . . . .
O01F O 0.6757(2) 0.1910(6) 0.4434(3) 0.058(2) Uani 1 1 d . . . . .
O01G O 0.6090(3) 0.3476(7) 0.4488(2) 0.060(2) Uani 1 1 d . . . . .
O01H O 0.7944(3) 0.4139(6) 0.7593(2) 0.055(2) Uani 1 1 d . . . . .
O01I O 0.6705(3) 0.3397(6) 0.4273(3) 0.061(2) Uani 1 1 d . . . . .
O01J O 0.7306(3) 0.2970(6) 0.7903(3) 0.063(3) Uani 1 1 d . . . . .
O01K O 0.7453(3) 0.6695(6) 0.7977(3) 0.069(3) Uani 1 1 d . . . . .
N01L N 0.7720(3) 0.5756(7) 0.7735(3) 0.051(2) Uani 1 1 d . . . . .
Si2 Si 0.9331(2) 0.5751(5) 0.3337(2) 0.130(3) Uani 1 1 d D U . . .
O01O O 0.6247(3) 0.2985(6) 0.3490(2) 0.062(3) Uani 1 1 d . . . . .
O01P O 0.5948(3) 0.7880(8) 0.6146(3) 0.072(3) Uani 1 1 d . . . . .
O01Q O 0.8824(3) 0.1690(10) 0.6555(3) 0.096(5) Uani 1 1 d . . . . .
N01R N 0.7976(3) 0.2939(6) 0.7379(3) 0.047(2) Uani 1 1 d . . . . .
N01S N 0.7190(3) 0.3931(7) 0.7526(3) 0.052(3) Uani 1 1 d . . . . .
O01T O 0.5389(3) 0.9262(7) 0.6422(3) 0.061(2) Uani 1 1 d . . . . .
Si3 Si 1.0358(2) 0.6842(7) 0.3772(2) 0.160(4) Uani 1 1 d D U . . .
O01V O 0.5947(3) 0.6866(7) 0.6595(3) 0.073(3) Uani 1 1 d . . . . .
O01W O 0.9410(3) 0.3124(8) 0.6298(3) 0.084(4) Uani 1 1 d . . . . .
Si4 Si 1.0002(3) 0.7970(7) 0.4132(3) 0.154(4) Uani 1 1 d D U . . .
O01Y O 0.7062(3) 0.3612(9) 0.2422(3) 0.076(3) Uani 1 1 d . . . . .
O01Z O 0.9746(4) 0.8377(8) 0.3838(3) 0.129(6) Uani 1 1 d D . . . .
O020 O 0.7882(3) 0.5183(8) 0.2715(3) 0.076(3) Uani 1 1 d . . . . .
O022 O 0.7765(3) 0.2574(6) 0.2136(3) 0.068(3) Uani 1 1 d . . . . .
O023 O 0.4778(3) 0.7091(8) 0.5962(3) 0.082(4) Uani 1 1 d . . . . .
O024 O 0.5296(3) 0.8345(7) 0.6895(3) 0.066(3) Uani 1 1 d . . . . .
C025 C 0.7676(4) 0.6194(10) 0.7440(3) 0.057(4) Uani 1 1 d . . . . .
C027 C 0.7599(3) 0.6068(7) 0.7990(3) 0.047(3) Uani 1 1 d . . . . .
O028 O 0.8233(3) 0.2238(8) 0.6206(3) 0.082(4) Uani 1 1 d . . . . .
N02A N 0.7825(4) 0.3579(8) 0.2479(3) 0.065(3) Uani 1 1 d . . . . .
C02C C 0.7174(4) 0.3637(7) 0.7816(4) 0.058(4) Uani 1 1 d . . . . .
N02D N 0.7768(4) 0.6298(9) 0.2957(3) 0.065(3) Uiso 1 1 d . . . . .
C02F C 0.6990(4) 0.4055(9) 0.8030(3) 0.053(3) Uani 1 1 d . . . . .
C02G C 0.8522(4) 0.3024(9) 0.7144(3) 0.055(3) Uiso 1 1 d . . . . .
C02H C 0.8387(4) 0.2920(9) 0.7454(4) 0.059(3) Uani 1 1 d . . . . .
C02I C 0.7646(3) 0.5578(8) 0.8282(3) 0.048(3) Uani 1 1 d . . . . .
C02J C 0.7802(4) 0.3558(7) 0.7455(3) 0.047(3) Uani 1 1 d . . . . .
N02K N 0.7223(5) 0.5299(9) 0.2242(4) 0.079(4) Uani 1 1 d . . . . .
C02L C 0.7379(4) 0.3485(8) 0.7321(3) 0.052(3) Uani 1 1 d . . . . .
O02M O 0.9158(3) 0.6891(10) 0.4027(2) 0.098(4) Uani 1 1 d D . . . .
N02N N 0.7185(4) 0.6618(8) 0.6998(4) 0.067(3) Uani 1 1 d . . . . .
C02O C 0.7288(4) 0.6072(7) 0.7227(3) 0.050(3) Uani 1 1 d . . . . .
Si Si 0.9886(3) 0.5555(7) 0.3971(2) 0.149(4) Uani 1 1 d D U . . .
C02Q C 0.8003(4) 0.3709(8) 0.1967(4) 0.057(3) Uani 1 1 d . . . . .
O02R O 0.7453(4) 0.6209(9) 0.1984(4) 0.100(5) Uani 1 1 d . . . . .
C02S C 0.4992(4) 1.0098(11) 0.5874(4) 0.064(4) Uani 1 1 d . . . . .
C02T C 0.7533(5) 0.5771(14) 0.8567(4) 0.076(5) Uani 1 1 d . . . . .
O02U O 0.9468(4) 0.1663(10) 0.6398(4) 0.091(4) Uani 1 1 d . . . . .
C02W C 0.6788(5) 0.4427(10) 0.8475(4) 0.065(4) Uani 1 1 d . . . . .
C02X C 0.6717(4) 0.5070(12) 0.8250(5) 0.073(5) Uani 1 1 d . . . . .
C02Y C 0.4857(4) 0.7378(10) 0.7197(4) 0.058(3) Uani 1 1 d . . . . .
C02Z C 0.5586(4) 0.2845(10) 0.4837(3) 0.058(3) Uiso 1 1 d D . . . .
C030 C 0.5466(4) 0.4737(9) 0.3232(3) 0.067(4) Uiso 1 1 d D . . . .
C031 C 0.5794(4) 0.4211(9) 0.3230(4) 0.061(3) Uiso 1 1 d D . . . .
C032 C 0.7670(4) 0.5687(10) 0.2743(4) 0.061(3) Uiso 1 1 d . . . . .
C033 C 0.5918(4) 0.0052(9) 0.3615(3) 0.055(3) Uiso 1 1 d D . . . .
C034 C 0.4823(5) 1.0064(10) 0.5508(4) 0.075(4) Uani 1 1 d D . . . .
O035 O 0.9559(4) 0.6310(9) 0.3155(3) 0.143(8) Uani 1 1 d D . . . .
C036 C 0.5099(4) 0.7073(11) 0.7516(4) 0.064(4) Uani 1 1 d . . . . .
C037 C 0.4956(4) 0.2202(9) 0.3686(4) 0.061(3) Uiso 1 1 d D . . . .
C038 C 0.8223(5) 0.4760(12) 0.1706(5) 0.079(5) Uani 1 1 d . . . . .
C039 C 0.7288(4) 0.3829(10) 0.6972(3) 0.060(3) Uani 1 1 d . . . . .
C03A C 0.7797(3) 0.4797(8) 0.8338(3) 0.050(3) Uani 1 1 d . . . . .
C03B C 0.6805(4) 0.7135(10) 0.6517(4) 0.062(3) Uiso 1 1 d . . . . .
O03C O 0.8838(5) 0.3824(9) 0.5925(5) 0.117(6) Uani 1 1 d . . . . .
C03D C 0.6582(4) 0.0621(10) 0.4789(4) 0.060(3) Uiso 1 1 d D . . . .
N03E N 0.7096(4) 0.2441(9) 0.2659(3) 0.064(3) Uiso 1 1 d . . . . .
C03F C 0.7846(5) 0.3199(10) 0.2195(4) 0.063(4) Uani 1 1 d . . . . .
C03G C 0.5391(3) 0.8686(8) 0.5850(3) 0.044(2) Uani 1 1 d . . . . .
C03H C 0.8043(5) 0.3471(10) 0.1660(4) 0.069(4) Uani 1 1 d . . . . .
O03I O 0.8279(4) 0.2895(11) 0.5644(4) 0.108(5) Uani 1 1 d . . . . .
O03J O 0.9481(4) 0.2289(9) 0.5916(6) 0.131(7) Uani 1 1 d . . . . .
C03K C 0.7238(5) 0.3075(11) 0.2570(4) 0.067(4) Uiso 1 1 d . . . . .
C03L C 0.6842(4) 0.4854(8) 0.7957(4) 0.055(3) Uani 1 1 d . . . . .
O03M O 0.8962(4) 0.1268(12) 0.5551(4) 0.108(5) Uani 1 1 d . . . . .
C03N C 0.7610(5) 0.5118(13) 0.8792(4) 0.075(5) Uani 1 1 d . . . . .
C03O C 0.8130(5) 0.4524(11) 0.2006(4) 0.069(4) Uani 1 1 d . . . . .
C03P C 0.4119(5) 0.7909(11) 0.6009(4) 0.069(4) Uani 1 1 d . . . . .
O03Q O 0.9112(4) 0.7773(6) 0.3505(5) 0.159(8) Uani 1 1 d D . . . .
C03R C 0.5749(4) 0.0005(9) 0.3250(3) 0.071(4) Uiso 1 1 d D . . . .
O03S O 0.9593(4) 0.5432(15) 0.3651(3) 0.175(10) Uani 1 1 d D . . . .
C03T C 0.6458(5) 0.4871(11) 0.4450(3) 0.070(4) Uiso 1 1 d D . . . .
C03U C 0.6946(4) 0.3815(9) 0.8329(4) 0.066(4) Uani 1 1 d . . . . .
C03V C 0.7342(5) 0.5566(9) 0.2000(5) 0.076(5) Uani 1 1 d . . . . .
C03W C 0.7280(5) 0.5808(13) 0.2529(5) 0.079(5) Uiso 1 1 d . . . . .
C03X C 0.8180(6) 0.4084(13) 0.1504(4) 0.082(6) Uani 1 1 d . . . . .
C03Y C 0.7412(5) 0.2727(10) 0.4413(4) 0.069(4) Uiso 1 1 d D . . . .
O03Z O 0.8771(5) 0.3206(10) 0.6467(4) 0.117(5) Uani 1 1 d . . . . .
C040 C 0.6617(6) 0.4956(13) 0.4812(4) 0.089(5) Uiso 1 1 d D . . . .
C041 C 0.3881(6) 0.7235(16) 0.6050(6) 0.093(6) Uani 1 1 d . . . . .
C042 C 0.6739(5) 0.2121(12) 0.3194(5) 0.076(4) Uiso 1 1 d . . . . .
C043 C 0.5730(4) 0.9643(10) 0.7071(4) 0.065(4) Uani 1 1 d D . . . .
C044 C 0.7776(4) 0.4550(12) 0.8645(4) 0.067(4) Uani 1 1 d . . . . .
C046 C 0.6865(5) 0.6427(12) 0.6719(5) 0.081(5) Uani 1 1 d . . . . .
C047 C 0.7661(4) 0.3149(10) 0.2703(4) 0.060(3) Uiso 1 1 d . . . . .
C048 C 0.6590(5) 0.7817(11) 0.6638(4) 0.067(4) Uani 1 1 d . . . . .
C04A C 0.4693(4) 0.2721(10) 0.3816(4) 0.080(5) Uiso 1 1 d D . . . .
C04B C 0.5705(6) 0.5440(14) 0.6773(5) 0.085(5) Uani 1 1 d . . . . .
C04C C 0.6520(6) 0.2536(15) 0.2868(5) 0.090(5) Uiso 1 1 d . . . . .
C04D C 0.5840(7) 0.8110(17) 0.5458(6) 0.105(7) Uani 1 1 d . . . . .
C04E C 0.7379(7) 0.2753(17) 0.5588(6) 0.102(6) Uiso 1 1 d . . . . .
C04F C 0.6294(5) 1.0141(14) 0.6877(5) 0.084(5) Uani 1 1 d D . . . .
C04G C 0.5944(5) 1.0351(11) 0.6993(5) 0.089(6) Uani 1 1 d D . . . .
C04H C 0.5343(4) 0.0243(12) 0.3167(5) 0.078(5) Uiso 1 1 d D . . . .
C04I C 0.7635(5) 0.2004(11) 0.4537(5) 0.090(6) Uiso 1 1 d D . . . .
C04J C 0.4866(6) 0.6841(14) 0.7745(5) 0.083(5) Uani 1 1 d . . . . .
C04K C 0.7159(4) 0.4277(9) 0.1672(4) 0.063(4) Uani 1 1 d . . . . .
C04L C 0.5802(6) 0.5377(11) 0.7161(8) 0.105(8) Uani 1 1 d . . . . .
C04M C 0.4495(8) 0.506(2) 0.5236(7) 0.117(8) Uani 1 1 d . . . . .
C04N C 0.5788(5) 0.3109(11) 0.5173(3) 0.078(5) Uiso 1 1 d D . . . .
C04O C 0.5290(6) 0.5102(15) 0.2907(4) 0.094(6) Uiso 1 1 d D . . . .
O04P O 0.9748(7) 0.6050(11) 0.4232(4) 0.160(8) Uani 1 1 d D . . . .
C04Q C 0.7284(5) 0.5063(13) 0.1713(4) 0.081(5) Uani 1 1 d . . . . .
O04R O 1.0172(4) 0.6967(16) 0.3405(3) 0.144(8) Uani 1 1 d D . . . .
C04S C 0.7642(7) 0.1953(18) 0.5644(6) 0.106(7) Uiso 1 1 d . . . . .
C04T C 0.9564(7) -0.0104(17) 0.6744(6) 0.099(6) Uiso 1 1 d . . . . .
C04U C 0.6679(6) 0.2259(14) 0.2582(5) 0.085(5) Uiso 1 1 d . . . . .
C04V C 0.4670(7) 0.5420(16) 0.5585(6) 0.097(6) Uani 1 1 d . . . . .
C04W C 0.8124(6) 0.6296(16) 0.3207(6) 0.092(6) Uiso 1 1 d . . . . .
C04X C 0.5791(6) -0.0843(10) 0.3147(5) 0.087(5) Uiso 1 1 d D . . . .
C04Y C 0.7180(5) 0.4010(12) 0.1369(4) 0.071(4) Uani 1 1 d . . . . .
C04Z C 0.8321(5) 0.2489(13) 0.6859(5) 0.078(5) Uiso 1 1 d . . . . .
C050 C 0.5564(8) 0.5385(15) 0.3482(6) 0.121(9) Uiso 1 1 d D . . . .
C051 C 0.9831(7) 0.7542(16) 0.2482(6) 0.101(6) Uiso 1 1 d . . . . .
C052 C 0.4797(7) 1.0911(12) 0.5380(6) 0.101(7) Uani 1 1 d D . . . .
C053 C 0.9072(7) 0.9506(17) 0.3008(6) 0.105(7) Uiso 1 1 d . . . . .
C054 C 0.7389(6) 0.5295(13) 0.1407(6) 0.092(6) Uani 1 1 d . . . . .
C056 C 0.4452(6) 0.9639(18) 0.5438(7) 0.119(8) Uani 1 1 d D . . . .
C057 C 0.9333(8) 0.4647(18) 0.6806(7) 0.110(7) Uiso 1 1 d . . . . .
C058 C 0.6085(8) 0.5909(19) 0.7331(6) 0.116(9) Uani 1 1 d . . . . .
C059 C 0.4639(9) 0.3444(16) 0.3603(7) 0.132(10) Uiso 1 1 d D . . . .
C05A C 0.5407(6) 0.7610(15) 0.7652(5) 0.090(6) Uani 1 1 d . . . . .
C05B C 0.6765(9) 0.2545(17) 0.6483(8) 0.117(9) Uani 1 1 d . . . . .
C05E C 0.5960(8) 0.4509(14) 0.7265(7) 0.107(8) Uani 1 1 d . . . . .
O05G O 0.9679(7) 0.7855(10) 0.3247(6) 0.169(9) Uani 1 1 d D . . . .
C05H C 0.8145(7) 0.6845(17) 0.3429(6) 0.099(6) Uiso 1 1 d . . . . .
C05I C 0.6983(8) 0.453(3) 0.4921(10) 0.168(15) Uiso 1 1 d D . . . .
C05J C 0.3841(8) 0.7143(19) 0.6397(7) 0.116(8) Uani 1 1 d . . . . .
C05K C 0.9274(6) 0.0456(15) 0.6788(5) 0.087(5) Uiso 1 1 d . . . . .
C05L C 0.9113(8) 0.4658(19) 0.6457(7) 0.115(8) Uiso 1 1 d . . . . .
C05M C 0.7726(7) 0.3520(18) 0.3028(6) 0.104(7) Uiso 1 1 d . . . . .
C05N C 0.8135(7) 0.3616(16) 0.3195(6) 0.097(6) Uiso 1 1 d . . . . .
C05O C 0.4312(6) 0.2376(19) 0.3806(7) 0.119(8) Uiso 1 1 d D . . . .
C05P C 0.6872(5) 0.3872(14) 0.6841(5) 0.081(5) Uani 1 1 d . . . . .
C05R C 0.5521(7) 0.3341(19) 0.5380(6) 0.117(8) Uiso 1 1 d D . . . .
C05T C 0.6611(12) 0.5785(16) 0.4944(10) 0.162(14) Uiso 1 1 d D . . . .
C05U C 0.7638(11) 0.152(2) 0.4237(8) 0.159(13) Uiso 1 1 d D . . . .
C05V C 0.8616(6) -0.0162(16) 0.5622(6) 0.096(6) Uiso 1 1 d . . . . .
C05W C 0.5874(9) 0.759(2) 0.4895(8) 0.131(10) Uani 1 1 d . . . . .
C05Z C 0.5636(8) 0.760(2) 0.5167(7) 0.118(9) Uani 1 1 d . . . . .
C060 C 1.0091(7) 0.2534(17) 0.6353(6) 0.106(7) Uiso 1 1 d D . . . .
C061 C 0.6023(8) 0.2445(16) 0.5345(7) 0.130(9) Uiso 1 1 d D . . . .
C064 C 0.7332(7) 0.4655(17) 0.1203(5) 0.097(7) Uani 1 1 d . . . . .
C065 C 0.4982(9) 0.602(2) 0.5566(8) 0.130(10) Uani 1 1 d . . . . .
C067 C 0.8028(7) 0.213(2) 0.4728(8) 0.138(11) Uiso 1 1 d D . . . .
C068 C 0.9224(7) 0.1807(17) 0.4869(6) 0.102(7) Uiso 1 1 d . . . . .
C06B C 0.8432(8) -0.0222(19) 0.5230(7) 0.109(7) Uiso 1 1 d . . . . .
C06C C 0.3503(8) 0.7304(19) 0.5791(7) 0.111(8) Uani 1 1 d . . . . .
C06D C 0.9997(13) 0.763(3) 0.2195(11) 0.180(16) Uiso 1 1 d . . . . .
O06E O 1.0248(6) 0.7652(11) 0.3905(6) 0.191(11) Uani 1 1 d D . . . .
C06H C 0.9376(8) 0.537(2) 0.7004(7) 0.116(8) Uiso 1 1 d . . . . .
C06J C 0.9728(11) 0.456(3) 0.6871(10) 0.153(12) Uiso 1 1 d . . . . .
O06K O 0.9026(4) 0.6226(11) 0.3473(5) 0.171(10) Uani 1 1 d D . . . .
C06N C 0.4855(12) 0.480(3) 0.5800(10) 0.160(14) Uani 1 1 d . . . . .
C06O C 0.9446(7) 0.1956(18) 0.5205(7) 0.109(7) Uiso 1 1 d . . . . .
C06P C 1.0081(9) 0.730(2) 0.2788(8) 0.130(10) Uiso 1 1 d . . . . .
C06R C 0.9358(9) 0.936(2) 0.3304(8) 0.128(9) Uiso 1 1 d . . . . .
C06V C 0.8930(19) 0.894(5) 0.2703(16) 0.25(3) Uiso 1 1 d . . . . .
C070 C 1.0360(11) 0.218(2) 0.6174(9) 0.167(15) Uiso 1 1 d D . . . .
C074 C 0.8451(9) 0.416(2) 0.5269(8) 0.129(9) Uiso 1 1 d . . . . .
C075 C 0.9715(9) -0.061(2) 0.7035(8) 0.127(9) Uiso 1 1 d . . . . .
C077 C 0.8432(9) 0.675(2) 0.3731(8) 0.135(10) Uiso 1 1 d . . . . .
C07A C 0.5310(8) 0.812(2) 0.5034(7) 0.127(9) Uani 1 1 d . . . . .
C07B C 0.9508(8) 0.145(2) 0.4643(7) 0.120(8) Uiso 1 1 d . . . . .
C07C C 0.9008(12) 0.243(3) 0.4695(11) 0.180(15) Uiso 1 1 d . . . . .
C07F C 0.9352(9) 0.649(2) 0.4703(8) 0.136(10) Uiso 1 1 d . . . . .
C07G C 1.0337(10) 0.147(2) 0.6382(8) 0.146(11) Uiso 1 1 d D . . . .
C07L C 0.7341(18) 0.320(5) 0.5891(16) 0.25(3) Uiso 1 1 d . . . . .
C07Q C 0.9110(15) 0.470(4) 0.2865(14) 0.193(19) Uiso 1 1 d . . . . .
O24 O 0.9701(6) 0.7574(10) 0.4281(5) 0.193(12) Uani 1 1 d D . . . .
C86 C 0.9270(12) 0.461(3) 0.3176(11) 0.166(15) Uiso 1 1 d . . . . .
C24 C 0.7955(5) 0.601(2) 0.7265(5) 0.114(10) Uani 1 1 d . . . . .
O68 O 1.0195(5) 0.6080(11) 0.3890(6) 0.221(15) Uani 1 1 d D . . . .
S5 S 0.8250(5) 0.5695(12) 0.6679(5) 0.110(7) Uani 0.372(16) 1 d . . P A 1
C222 C 0.7951(12) 0.614(3) 0.6921(12) 0.078(15) Uani 0.372(16) 1 d . . P A 1
C102 C 0.7026(10) 0.547(3) 0.2757(9) 0.146(12) Uiso 1 1 d . . . . .
C28 C 0.7932(16) 0.496(4) 0.645(2) 0.11(2) Uani 0.372(16) 1 d . . P A 1
S2 S 0.8639(3) 0.6666(8) 0.7219(3) 0.121(4) Uani 0.628(16) 1 d . . P A 2
C2 C 0.8279(7) 0.658(2) 0.7468(8) 0.083(8) Uani 0.628(16) 1 d . . P A 2
C46 C 0.8874(17) 0.744(4) 0.7368(19) 0.18(3) Uani 0.628(16) 1 d . . P A 2
C94 C 0.9516(10) -0.060(2) 0.6471(8) 0.135(10) Uiso 1 1 d . . . . .
C84 C 0.9226(17) 0.737(4) 0.4877(15) 0.22(2) Uiso 1 1 d . . . . .
C105 C 0.9123(13) 0.701(3) 0.5179(12) 0.176(17) Uiso 1 1 d . . . . .
C159 C 0.9527(15) 0.707(4) 0.2323(13) 0.20(2) Uiso 1 1 d . . . . .
C112 C 0.5784(18) 1.107(3) 0.6829(15) 0.25(3) Uani 1 1 d D . . . .
C4 C 0.8039(16) 0.023(4) 0.5272(13) 0.22(2) Uiso 1 1 d . . . . .
C80 C 0.6926(9) 0.016(3) 0.4773(8) 0.186(16) Uiso 1 1 d D . . . .
C27 C 0.6913(10) -0.026(2) 0.4456(8) 0.143(12) Uiso 1 1 d D . . . .
C67 C 0.7084(13) -0.027(3) 0.5091(10) 0.190(18) Uiso 1 1 d D . . . .
C121 C 0.9897(12) 0.453(3) 0.4091(10) 0.161(14) Uiso 1 1 d . . . . .
C172 C 1.046(2) 0.444(5) 0.4533(19) 0.28(4) Uiso 1 1 d . . . . .
C175 C 1.0138(11) 0.460(3) 0.4506(10) 0.146(12) Uiso 1 1 d . . . . .
C143 C 0.8934(10) 0.386(2) 0.2691(8) 0.132(10) Uiso 1 1 d . . . . .
C316 C 0.876(2) 0.911(5) 0.3227(17) 0.28(3) Uiso 1 1 d . . . . .
C43 C 0.7005(13) 0.258(3) 0.5385(11) 0.183(17) Uiso 1 1 d . . . . .
C271 C 0.6578(13) 0.606(3) 0.2497(11) 0.180(16) Uiso 1 1 d . . . . .
S1 S 0.6238(4) 0.6048(9) 0.2659(3) 0.176(4) Uiso 1 1 d . . . . .
C56 C 0.6363(10) 0.696(3) 0.2836(9) 0.148(11) Uiso 1 1 d . . . . .
C53 C 0.8260(18) 0.244(5) 0.3632(15) 0.23(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 C02F 2.023(15) . ?
Fe01 C02I 2.051(13) . ?
Fe01 C02T 2.04(2) . ?
Fe01 C02W 2.051(16) . ?
Fe01 C02X 2.060(15) . ?
Fe01 C03A 2.020(13) . ?
Fe01 C03L 2.082(16) . ?
Fe01 C03N 2.048(17) . ?
Fe01 C03U 2.057(17) . ?
Fe01 C044 2.050(16) . ?
Fe02 C02Q 2.006(15) . ?
Fe02 C038 2.08(2) . ?
Fe02 C03H 2.001(17) . ?
Fe02 C03O 2.073(18) . ?
Fe02 C03X 2.07(2) . ?
Fe02 C04K 2.047(16) . ?
Fe02 C04Q 2.052(18) . ?
Fe02 C04Y 2.051(19) . ?
Fe02 C054 2.06(2) . ?
Fe02 C064 2.04(2) . ?
Si03 O00Y 1.612(10) . ?
Si03 O014 1.634(10) . ?
Si03 O017 1.630(11) . ?
Si03 C037 1.829(15) . ?
Si04 O00V 1.602(10) . ?
Si04 O011 1.637(10) . ?
Si04 O014 1.599(10) . ?
Si04 C033 1.848(16) . ?
Si05 O00W 1.630(9) . ?
Si05 O011 1.612(10) . ?
Si05 O01F 1.610(10) . ?
Si05 C03D 1.867(16) . ?
Si06 O00W 1.612(10) . ?
Si06 O00Y 1.601(10) . ?
Si06 O01G 1.622(12) . ?
Si06 C02Z 1.882(15) . ?
Si07 O00V 1.629(10) . ?
Si07 O01C 1.618(10) . ?
Si07 O01O 1.628(10) . ?
Si07 C042 1.842(19) . ?
Si08 O017 1.625(11) . ?
Si08 O01E 1.616(10) . ?
Si08 O01O 1.600(10) . ?
Si08 C031 1.825(16) . ?
Si09 O015 1.623(11) . ?
Si09 O01T 1.621(12) . ?
Si09 O024 1.614(11) . ?
Si09 C043 1.807(17) . ?
Si0A O00Z 1.600(13) . ?
Si0A O019 1.601(11) . ?
Si0A O023 1.636(13) . ?
Si0A C03P 1.837(17) . ?
Si0B O01C 1.647(10) . ?
Si0B O01F 1.628(11) . ?
Si0B O01I 1.597(11) . ?
Si0B C03Y 1.860(17) . ?
Si0C O01E 1.606(10) . ?
Si0C O01G 1.624(11) . ?
Si0C O01I 1.631(11) . ?
Si0C C03T 1.831(19) . ?
Si0D O010 1.612(11) . ?
Si0D O019 1.648(11) . ?
Si0D O024 1.637(11) . ?
Si0D C02Y 1.811(15) . ?
Si0E O00Z 1.614(12) . ?
Si0E O01T 1.614(11) . ?
Si0E C02S 1.868(18) . ?
Si0E C03G 1.642(13) . ?
Si0F O015 1.595(11) . ?
Si0F O01P 1.603(13) . ?
Si0F O01V 1.637(12) . ?
Si0F C048 1.840(17) . ?
Si0G O010 1.605(12) . ?
Si0G O016 1.639(13) . ?
Si0G O01V 1.629(11) . ?
Si0G C04B 1.77(2) . ?
Si0H O01Q 1.533(15) . ?
Si0H O028 1.656(14) . ?
Si0H O03Z 1.663(16) . ?
Si0H C04Z 1.84(2) . ?
Si0I O013 1.642(16) . ?
Si0I O016 1.591(14) . ?
Si0I O023 1.597(13) . ?
Si0I C065 1.76(4) . ?
Si0J O013 1.609(16) . ?
Si0J O01P 1.594(13) . ?
Si0J C03G 1.601(14) . ?
Si0J C04D 1.86(3) . ?
S0K C05B 1.81(3) . ?
S0K C05P 1.79(2) . ?
Si0L O0R 1.169(11) . ?
Si0L O01Q 1.535(14) . ?
Si0L O02U 1.601(15) . ?
Si0L C05K 1.85(2) . ?
Si0M O01W 1.481(17) . ?
Si0M O02U 1.628(16) . ?
Si0M O03J 1.28(2) . ?
Si0M C060 1.83(3) . ?
Si0N O0R 1.943(12) . ?
Si0N O01A 1.399(11) . ?
Si0N O03M 1.613(17) . ?
Si0N C05V 1.87(3) . ?
Si0O O01A 1.868(14) . ?
Si0O O028 1.702(15) . ?
Si0O O03I 1.677(18) . ?
Si0O C04S 1.84(3) . ?
Si0P O01W 1.620(17) . ?
Si0P O03C 1.68(2) . ?
Si0P O03Z 1.581(15) . ?
Si0P C05L 1.84(3) . ?
Si0Q O01B 1.927(15) . ?
Si0Q O03C 1.74(2) . ?
Si0Q O03I 1.637(16) . ?
Si0Q C074 1.88(4) . ?
Si0S O01B 1.328(13) . ?
Si0S O03J 1.83(2) . ?
Si0S O03M 1.681(19) . ?
Si0S C06O 1.81(3) . ?
Si0T O02M 1.577(9) . ?
Si0T O04P 1.603(10) . ?
Si0T C07F 1.99(4) . ?
Si0T O24 1.559(8) . ?
Si0U O035 1.610(10) . ?
Si0U O04R 1.576(8) . ?
Si0U O05G 1.611(10) . ?
Si0U C06P 1.98(3) . ?
S00X C05N 1.72(3) . ?
S00X C53 1.91(7) . ?
Si01 O02M 1.643(9) . ?
Si01 O03Q 1.640(8) . ?
Si01 O06K 1.628(10) . ?
Si01 C077 2.05(4) . ?
Si1 O01Z 1.633(11) . ?
Si1 O03Q 1.627(8) . ?
Si1 O05G 1.619(10) . ?
Si1 C06R 1.98(4) . ?
O01D C02O 1.232(17) . ?
O01H C02J 1.221(16) . ?
O01J C02C 1.271(18) . ?
O01K C027 1.205(16) . ?
N01L C025 1.443(18) . ?
N01L C027 1.378(18) . ?
Si2 O035 1.599(10) . ?
Si2 O03S 1.572(8) . ?
Si2 O06K 1.617(10) . ?
Si2 C86 2.08(5) . ?
N01R C02H 1.500(19) . ?
N01R C02J 1.328(16) . ?
N01S C02C 1.35(2) . ?
N01S C02L 1.462(18) . ?
Si3 O04R 1.576(8) . ?
Si3 O06E 1.593(11) . ?
Si3 O68 1.576(8) . ?
Si4 O01Z 1.563(8) . ?
Si4 O06E 1.579(11) . ?
Si4 O24 1.570(10) . ?
O01Y C03K 1.22(2) . ?
O020 C032 1.20(2) . ?
O022 C03F 1.13(2) . ?
C025 C02O 1.543(19) . ?
C025 C24 1.45(3) . ?
C027 C02I 1.483(18) . ?
N02A C03F 1.39(2) . ?
N02A C047 1.45(2) . ?
C02C C02F 1.452(19) . ?
N02D C032 1.39(2) . ?
N02D C04W 1.51(3) . ?
C02F C03L 1.49(2) . ?
C02F C03U 1.39(2) . ?
C02G C02H 1.529(19) . ?
C02G C04Z 1.58(3) . ?
C02I C02T 1.41(2) . ?
C02I C03A 1.457(18) . ?
C02J C02L 1.564(19) . ?
N02K C03V 1.30(3) . ?
N02K C03W 1.48(2) . ?
C02L C039 1.56(2) . ?
N02N C02O 1.348(18) . ?
N02N C046 1.52(3) . ?
Si O03S 1.559(8) . ?
Si O04P 1.580(8) . ?
Si O68 1.567(8) . ?
Si C121 1.83(5) . ?
C02Q C03F 1.52(2) . ?
C02Q C03H 1.41(2) . ?
C02Q C03O 1.48(2) . ?
O02R C03V 1.19(2) . ?
C02S C034 1.55(2) . ?
C02T C03N 1.46(3) . ?
C02W C02X 1.45(3) . ?
C02W C03U 1.42(2) . ?
C02X C03L 1.47(2) . ?
C02Y C036 1.55(2) . ?
C02Z C04N 1.528(11) . ?
C030 C031 1.530(11) . ?
C030 C04O 1.530(11) . ?
C030 C050 1.529(12) . ?
C032 C03W 1.55(2) . ?
C033 C03R 1.543(11) . ?
C034 C052 1.553(12) . ?
C034 C056 1.540(12) . ?
C036 C04J 1.50(3) . ?
C036 C05A 1.49(3) . ?
C037 C04A 1.526(11) . ?
C038 C03O 1.46(2) . ?
C038 C03X 1.44(3) . ?
C039 C05P 1.53(2) . ?
C03A C044 1.39(2) . ?
C03B C046 1.48(3) . ?
C03B C048 1.57(2) . ?
C03D C80 1.530(12) . ?
N03E C03K 1.31(2) . ?
N03E C04U 1.56(3) . ?
C03H C03X 1.41(3) . ?
C03K C047 1.56(2) . ?
C03N C044 1.38(3) . ?
C03P C041 1.50(3) . ?
C03R C04H 1.538(11) . ?
C03R C04X 1.543(12) . ?
C03T C040 1.531(11) . ?
C03V C04Q 1.48(3) . ?
C03W C102 1.62(4) . ?
C03Y C04I 1.526(12) . ?
C040 C05I 1.531(12) . ?
C040 C05T 1.536(12) . ?
C041 C05J 1.53(4) . ?
C041 C06C 1.59(4) . ?
C042 C04C 1.61(3) . ?
C043 C04G 1.535(12) . ?
C047 C05M 1.50(3) . ?
C04A C059 1.527(12) . ?
C04A C05O 1.540(12) . ?
C04B C04L 1.61(4) . ?
C04C C04U 1.55(3) . ?
C04D C05Z 1.58(4) . ?
C04E C04S 1.68(4) . ?
C04E C07L 1.54(7) . ?
C04E C43 1.50(5) . ?
C04F C04G 1.545(12) . ?
C04G C112 1.483(13) . ?
C04I C05U 1.527(12) . ?
C04I C067 1.528(12) . ?
C04K C04Q 1.43(3) . ?
C04K C04Y 1.39(2) . ?
C04L C058 1.46(4) . ?
C04L C05E 1.63(3) . ?
C04M C04V 1.61(4) . ?
C04N C05R 1.531(12) . ?
C04N C061 1.524(12) . ?
C04Q C054 1.50(3) . ?
C04T C05K 1.49(3) . ?
C04T C075 1.51(4) . ?
C04T C94 1.42(4) . ?
C04V C065 1.58(4) . ?
C04V C06N 1.48(5) . ?
C04W C05H 1.33(4) . ?
C04Y C064 1.50(3) . ?
C051 C06D 1.50(5) . ?
C051 C06P 1.48(4) . ?
C051 C159 1.44(6) . ?
C053 C06R 1.48(4) . ?
C053 C06V 1.61(7) . ?
C053 C316 1.78(8) . ?
C054 C064 1.39(4) . ?
C057 C05L 1.53(4) . ?
C057 C06H 1.50(4) . ?
C057 C06J 1.45(5) . ?
C05H C077 1.49(4) . ?
C05M C05N 1.55(4) . ?
C05V C06B 1.66(4) . ?
C05W C05Z 1.61(4) . ?
C05Z C07A 1.52(4) . ?
C060 C070 1.520(12) . ?
C060 C07G 2.04(5) . ?
C068 C06O 1.51(4) . ?
C068 C07B 1.71(4) . ?
C068 C07C 1.44(5) . ?
C06B C4 1.71(6) . ?
C070 C07G 1.529(12) . ?
C07F C84 1.79(8) . ?
C07Q C86 1.33(6) . ?
C07Q C143 1.68(7) . ?
C24 C222 1.48(5) . ?
C24 C2 1.64(5) . ?
S5 C222 1.85(4) . ?
S5 C28 1.85(7) . ?
C102 C271 2.06(6) . ?
S2 C2 1.90(3) . ?
S2 C46 1.65(5) . ?
C84 C105 1.55(7) . ?
C80 C27 1.520(12) . ?
C80 C67 1.538(12) . ?
C121 C175 1.80(6) . ?
C172 C175 1.20(8) . ?
C271 S1 1.58(5) . ?
S1 C56 1.76(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C02F Fe01 C02I 123.6(5) . . ?
C02F Fe01 C02T 159.9(7) . . ?
C02F Fe01 C02W 68.3(6) . . ?
C02F Fe01 C02X 69.4(6) . . ?
C02F Fe01 C03L 42.5(6) . . ?
C02F Fe01 C03N 156.7(8) . . ?
C02F Fe01 C03U 39.8(6) . . ?
C02F Fe01 C044 122.8(7) . . ?
C02I Fe01 C02X 120.1(7) . . ?
C02I Fe01 C03L 104.5(5) . . ?
C02I Fe01 C03U 160.5(6) . . ?
C02T Fe01 C02I 40.4(6) . . ?
C02T Fe01 C02W 122.1(6) . . ?
C02T Fe01 C02X 106.2(8) . . ?
C02T Fe01 C03L 121.2(7) . . ?
C02T Fe01 C03N 42.0(8) . . ?
C02T Fe01 C03U 158.5(7) . . ?
C02T Fe01 C044 68.0(8) . . ?
C02W Fe01 C02I 156.9(6) . . ?
C02W Fe01 C02X 41.3(8) . . ?
C02W Fe01 C03L 70.2(6) . . ?
C02W Fe01 C03U 40.4(6) . . ?
C02X Fe01 C03L 41.7(6) . . ?
C03A Fe01 C02F 108.1(6) . . ?
C03A Fe01 C02I 41.9(5) . . ?
C03A Fe01 C02T 68.2(7) . . ?
C03A Fe01 C02W 159.7(6) . . ?
C03A Fe01 C02X 158.1(7) . . ?
C03A Fe01 C03L 121.7(5) . . ?
C03A Fe01 C03N 67.8(6) . . ?
C03A Fe01 C03U 124.2(6) . . ?
C03A Fe01 C044 40.1(6) . . ?
C03N Fe01 C02I 69.7(7) . . ?
C03N Fe01 C02W 107.1(7) . . ?
C03N Fe01 C02X 123.1(7) . . ?
C03N Fe01 C03L 159.6(7) . . ?
C03N Fe01 C03U 122.1(8) . . ?
C03U Fe01 C02X 68.6(8) . . ?
C03U Fe01 C03L 69.7(6) . . ?
C044 Fe01 C02I 69.1(6) . . ?
C044 Fe01 C02W 123.7(7) . . ?
C044 Fe01 C02X 159.4(7) . . ?
C044 Fe01 C03L 158.4(6) . . ?
C044 Fe01 C03N 39.4(8) . . ?
C044 Fe01 C03U 109.1(7) . . ?
C02Q Fe02 C038 70.9(7) . . ?
C02Q Fe02 C03O 42.5(6) . . ?
C02Q Fe02 C03X 69.2(6) . . ?
C02Q Fe02 C04K 108.0(6) . . ?
C02Q Fe02 C04Q 121.8(7) . . ?
C02Q Fe02 C04Y 123.3(7) . . ?
C02Q Fe02 C054 158.7(8) . . ?
C02Q Fe02 C064 161.1(10) . . ?
C038 Fe02 C03X 40.6(9) . . ?
C03H Fe02 C02Q 41.3(6) . . ?
C03H Fe02 C038 69.2(8) . . ?
C03H Fe02 C03O 69.2(7) . . ?
C03H Fe02 C03X 40.4(8) . . ?
C03H Fe02 C04K 125.7(7) . . ?
C03H Fe02 C04Q 160.3(8) . . ?
C03H Fe02 C04Y 110.2(8) . . ?
C03H Fe02 C054 156.7(9) . . ?
C03H Fe02 C064 124.0(10) . . ?
C03O Fe02 C038 41.1(7) . . ?
C03O Fe02 C03X 68.1(7) . . ?
C04K Fe02 C038 157.3(8) . . ?
C04K Fe02 C03O 123.0(7) . . ?
C04K Fe02 C03X 161.6(8) . . ?
C04K Fe02 C04Q 40.8(8) . . ?
C04K Fe02 C04Y 39.7(7) . . ?
C04K Fe02 C054 69.8(8) . . ?
C04Q Fe02 C038 119.4(9) . . ?
C04Q Fe02 C03O 104.9(8) . . ?
C04Q Fe02 C03X 156.4(10) . . ?
C04Q Fe02 C054 42.7(9) . . ?
C04Y Fe02 C038 159.2(7) . . ?
C04Y Fe02 C03O 159.5(7) . . ?
C04Y Fe02 C03X 125.6(8) . . ?
C04Y Fe02 C04Q 68.5(8) . . ?
C04Y Fe02 C054 69.4(9) . . ?
C054 Fe02 C038 102.7(9) . . ?
C054 Fe02 C03O 119.7(9) . . ?
C054 Fe02 C03X 119.6(9) . . ?
C064 Fe02 C038 118.9(9) . . ?
C064 Fe02 C03O 154.8(10) . . ?
C064 Fe02 C03X 106.9(9) . . ?
C064 Fe02 C04K 69.6(9) . . ?
C064 Fe02 C04Q 69.4(9) . . ?
C064 Fe02 C04Y 43.0(9) . . ?
C064 Fe02 C054 39.6(10) . . ?
O00Y Si03 O014 108.3(5) . . ?
O00Y Si03 O017 110.7(6) . . ?
O00Y Si03 C037 110.3(6) . . ?
O014 Si03 C037 108.0(6) . . ?
O017 Si03 O014 107.8(5) . . ?
O017 Si03 C037 111.6(6) . . ?
O00V Si04 O011 110.4(5) . . ?
O00V Si04 O014 109.1(6) . . ?
O00V Si04 C033 108.6(6) . . ?
O011 Si04 C033 107.5(6) . . ?
O014 Si04 O011 108.4(5) . . ?
O014 Si04 C033 112.7(6) . . ?
O00W Si05 C03D 109.9(6) . . ?
O011 Si05 O00W 108.9(5) . . ?
O011 Si05 C03D 108.7(6) . . ?
O01F Si05 O00W 109.3(6) . . ?
O01F Si05 O011 110.4(6) . . ?
O01F Si05 C03D 109.7(6) . . ?
O00W Si06 O01G 111.4(5) . . ?
O00W Si06 C02Z 110.4(6) . . ?
O00Y Si06 O00W 108.5(5) . . ?
O00Y Si06 O01G 109.6(6) . . ?
O00Y Si06 C02Z 107.1(6) . . ?
O01G Si06 C02Z 109.7(6) . . ?
O00V Si07 C042 109.6(8) . . ?
O01C Si07 O00V 107.6(6) . . ?
O01C Si07 O01O 109.6(6) . . ?
O01C Si07 C042 108.3(7) . . ?
O01O Si07 O00V 109.7(6) . . ?
O01O Si07 C042 111.9(8) . . ?
O017 Si08 C031 106.2(6) . . ?
O01E Si08 O017 108.3(6) . . ?
O01E Si08 C031 114.6(7) . . ?
O01O Si08 O017 110.3(6) . . ?
O01O Si08 O01E 109.2(6) . . ?
O01O Si08 C031 108.2(6) . . ?
O015 Si09 C043 110.4(7) . . ?
O01T Si09 O015 106.7(6) . . ?
O01T Si09 C043 112.3(7) . . ?
O024 Si09 O015 109.7(6) . . ?
O024 Si09 O01T 109.8(6) . . ?
O024 Si09 C043 107.8(7) . . ?
O00Z Si0A O019 110.3(6) . . ?
O00Z Si0A O023 109.2(7) . . ?
O00Z Si0A C03P 105.9(7) . . ?
O019 Si0A O023 106.9(7) . . ?
O019 Si0A C03P 112.2(7) . . ?
O023 Si0A C03P 112.3(7) . . ?
O01C Si0B C03Y 111.2(7) . . ?
O01F Si0B O01C 106.7(6) . . ?
O01F Si0B C03Y 109.2(6) . . ?
O01I Si0B O01C 110.0(6) . . ?
O01I Si0B O01F 110.3(6) . . ?
O01I Si0B C03Y 109.4(7) . . ?
O01E Si0C O01G 108.7(6) . . ?
O01E Si0C O01I 108.5(6) . . ?
O01E Si0C C03T 110.5(6) . . ?
O01G Si0C O01I 110.1(6) . . ?
O01G Si0C C03T 107.7(7) . . ?
O01I Si0C C03T 111.4(7) . . ?
O010 Si0D O019 107.8(6) . . ?
O010 Si0D O024 108.3(6) . . ?
O010 Si0D C02Y 112.5(7) . . ?
O019 Si0D C02Y 108.3(6) . . ?
O024 Si0D O019 109.0(6) . . ?
O024 Si0D C02Y 110.9(7) . . ?
O00Z Si0E O01T 109.2(6) . . ?
O00Z Si0E C02S 111.8(7) . . ?
O00Z Si0E C03G 108.6(7) . . ?
O01T Si0E C02S 110.0(7) . . ?
O01T Si0E C03G 107.8(6) . . ?
C03G Si0E C02S 109.4(7) . . ?
O015 Si0F O01P 109.7(6) . . ?
O015 Si0F O01V 112.5(6) . . ?
O015 Si0F C048 106.9(7) . . ?
O01P Si0F O01V 106.4(7) . . ?
O01P Si0F C048 109.4(7) . . ?
O01V Si0F C048 111.9(7) . . ?
O010 Si0G O016 107.6(6) . . ?
O010 Si0G O01V 110.9(6) . . ?
O010 Si0G C04B 112.3(9) . . ?
O016 Si0G C04B 107.5(9) . . ?
O01V Si0G O016 108.5(7) . . ?
O01V Si0G C04B 109.9(8) . . ?
O01Q Si0H O028 106.5(8) . . ?
O01Q Si0H O03Z 111.2(9) . . ?
O01Q Si0H C04Z 116.1(8) . . ?
O028 Si0H O03Z 106.5(8) . . ?
O028 Si0H C04Z 104.1(8) . . ?
O03Z Si0H C04Z 111.7(9) . . ?
O013 Si0I C065 97.4(13) . . ?
O016 Si0I O013 110.6(6) . . ?
O016 Si0I O023 109.8(7) . . ?
O016 Si0I C065 120.7(14) . . ?
O023 Si0I O013 109.1(8) . . ?
O023 Si0I C065 108.3(12) . . ?
O013 Si0J C04D 108.5(10) . . ?
O01P Si0J O013 110.2(7) . . ?
O01P Si0J C03G 108.1(7) . . ?
O01P Si0J C04D 113.5(9) . . ?
C03G Si0J O013 108.3(7) . . ?
C03G Si0J C04D 108.1(10) . . ?
C05P S0K C05B 98.4(12) . . ?
O0R Si0L O01Q 99.5(8) . . ?
O0R Si0L O02U 105.4(8) . . ?
O0R Si0L C05K 116.8(9) . . ?
O01Q Si0L O02U 115.0(9) . . ?
O01Q Si0L C05K 108.6(9) . . ?
O02U Si0L C05K 111.3(9) . . ?
O01W Si0M O02U 110.3(7) . . ?
O01W Si0M C060 109.4(11) . . ?
O02U Si0M C060 109.1(11) . . ?
O03J Si0M O01W 107.6(10) . . ?
O03J Si0M O02U 105.7(11) . . ?
O03J Si0M C060 114.6(11) . . ?
O01A Si0N O0R 118.3(7) . . ?
O01A Si0N O03M 99.0(9) . . ?
O01A Si0N C05V 106.5(9) . . ?
O03M Si0N O0R 107.7(7) . . ?
O03M Si0N C05V 108.6(11) . . ?
C05V Si0N O0R 115.3(8) . . ?
O028 Si0O O01A 115.8(6) . . ?
O028 Si0O C04S 110.7(10) . . ?
O03I Si0O O01A 105.3(8) . . ?
O03I Si0O O028 105.3(8) . . ?
O03I Si0O C04S 110.2(11) . . ?
C04S Si0O O01A 109.3(10) . . ?
O01W Si0P O03C 106.8(9) . . ?
O01W Si0P C05L 120.4(11) . . ?
O03C Si0P C05L 99.3(12) . . ?
O03Z Si0P O01W 112.0(10) . . ?
O03Z Si0P O03C 105.7(9) . . ?
O03Z Si0P C05L 110.7(11) . . ?
O03C Si0Q O01B 115.3(7) . . ?
O03C Si0Q C074 106.6(13) . . ?
O03I Si0Q O01B 104.8(9) . . ?
O03I Si0Q O03C 105.7(9) . . ?
O03I Si0Q C074 108.6(12) . . ?
C074 Si0Q O01B 115.2(11) . . ?
Si0L O0R Si0N 165.2(7) . . ?
O01B Si0S O03J 114.9(8) . . ?
O01B Si0S O03M 100.9(9) . . ?
O01B Si0S C06O 110.4(10) . . ?
O03J Si0S C06O 114.3(10) . . ?
O03M Si0S O03J 106.4(9) . . ?
O03M Si0S C06O 108.8(12) . . ?
O02M Si0T O04P 111.1(11) . . ?
O02M Si0T C07F 107.9(11) . . ?
O04P Si0T C07F 104.9(14) . . ?
O24 Si0T O02M 99.2(13) . . ?
O24 Si0T O04P 113.4(13) . . ?
O24 Si0T C07F 120.2(13) . . ?
O035 Si0U C06P 129.6(13) . . ?
O04R Si0U O035 107.3(11) . . ?
O04R Si0U O05G 96.4(14) . . ?
O04R Si0U C06P 95.1(11) . . ?
O05G Si0U O035 114.7(11) . . ?
O05G Si0U C06P 106.6(14) . . ?
Si04 O00V Si07 145.1(7) . . ?
Si06 O00W Si05 144.9(6) . . ?
C05N S00X C53 96(2) . . ?
Si06 O00Y Si03 154.8(8) . . ?
Si0A O00Z Si0E 152.3(8) . . ?
Si0G O010 Si0D 153.4(8) . . ?
Si05 O011 Si04 150.3(7) . . ?
O02M Si01 C077 95.0(11) . . ?
O03Q Si01 O02M 108.7(10) . . ?
O03Q Si01 C077 134.3(13) . . ?
O06K Si01 O02M 103.5(10) . . ?
O06K Si01 O03Q 110.5(10) . . ?
O06K Si01 C077 100.6(13) . . ?
Si0J O013 Si0I 146.1(8) . . ?
Si04 O014 Si03 150.6(7) . . ?
Si0F O015 Si09 149.0(7) . . ?
Si0I O016 Si0G 149.7(8) . . ?
Si08 O017 Si03 141.9(6) . . ?
O01Z Si1 C06R 108.6(12) . . ?
O03Q Si1 O01Z 110.9(11) . . ?
O03Q Si1 C06R 115.9(12) . . ?
O05G Si1 O01Z 108.1(12) . . ?
O05G Si1 O03Q 106.8(11) . . ?
O05G Si1 C06R 106.2(13) . . ?
Si0A O019 Si0D 147.1(7) . . ?
Si0N O01A Si0O 138.3(8) . . ?
Si0S O01B Si0Q 143.3(7) . . ?
Si07 O01C Si0B 143.8(6) . . ?
Si0C O01E Si08 147.3(7) . . ?
Si05 O01F Si0B 149.0(7) . . ?
Si06 O01G Si0C 144.7(7) . . ?
Si0B O01I Si0C 152.9(7) . . ?
C027 N01L C025 119.4(12) . . ?
O035 Si2 O06K 111.6(12) . . ?
O035 Si2 C86 116.2(14) . . ?
O03S Si2 O035 109.0(11) . . ?
O03S Si2 O06K 103.0(12) . . ?
O03S Si2 C86 87.2(16) . . ?
O06K Si2 C86 124.3(15) . . ?
Si08 O01O Si07 156.7(7) . . ?
Si0J O01P Si0F 154.4(8) . . ?
Si0H O01Q Si0L 156.3(9) . . ?
C02J N01R C02H 120.1(11) . . ?
C02C N01S C02L 118.5(11) . . ?
Si0E O01T Si09 149.2(8) . . ?
O04R Si3 O06E 98.1(14) . . ?
O68 Si3 O04R 108.3(14) . . ?
O68 Si3 O06E 117.8(14) . . ?
Si0G O01V Si0F 142.5(7) . . ?
Si0M O01W Si0P 154.2(9) . . ?
O01Z Si4 O06E 89.9(12) . . ?
O01Z Si4 O24 98.8(14) . . ?
O24 Si4 O06E 132.0(12) . . ?
Si4 O01Z Si1 148.7(11) . . ?
Si0I O023 Si0A 148.4(8) . . ?
Si09 O024 Si0D 148.3(8) . . ?
N01L C025 C02O 110.4(11) . . ?
N01L C025 C24 112.5(15) . . ?
C24 C025 C02O 111.3(14) . . ?
O01K C027 N01L 122.6(13) . . ?
O01K C027 C02I 121.1(13) . . ?
N01L C027 C02I 116.3(11) . . ?
Si0H O028 Si0O 144.8(8) . . ?
C03F N02A C047 116.5(13) . . ?
O01J C02C N01S 120.9(13) . . ?
O01J C02C C02F 118.3(14) . . ?
N01S C02C C02F 120.8(12) . . ?
C032 N02D C04W 121.6(16) . . ?
C02C C02F Fe01 121.1(10) . . ?
C02C C02F C03L 122.5(12) . . ?
C03L C02F Fe01 70.9(9) . . ?
C03U C02F Fe01 71.4(10) . . ?
C03U C02F C02C 126.9(14) . . ?
C03U C02F C03L 110.5(12) . . ?
C02H C02G C04Z 113.9(14) . . ?
N01R C02H C02G 109.6(12) . . ?
C027 C02I Fe01 124.4(9) . . ?
C02T C02I Fe01 69.4(10) . . ?
C02T C02I C027 125.8(14) . . ?
C02T C02I C03A 105.1(14) . . ?
C03A C02I Fe01 67.9(7) . . ?
C03A C02I C027 129.1(12) . . ?
O01H C02J N01R 126.3(12) . . ?
O01H C02J C02L 122.6(11) . . ?
N01R C02J C02L 111.0(11) . . ?
C03V N02K C03W 115.6(16) . . ?
N01S C02L C02J 109.2(11) . . ?
N01S C02L C039 109.9(11) . . ?
C02J C02L C039 107.5(11) . . ?
Si0T O02M Si01 154.0(9) . . ?
C02O N02N C046 117.5(14) . . ?
O01D C02O C025 122.3(12) . . ?
O01D C02O N02N 123.5(14) . . ?
N02N C02O C025 114.1(12) . . ?
O03S Si O04P 114.2(14) . . ?
O03S Si O68 107.2(13) . . ?
O03S Si C121 94.6(16) . . ?
O04P Si C121 108.2(16) . . ?
O68 Si O04P 102.6(16) . . ?
O68 Si C121 130.3(17) . . ?
C03F C02Q Fe02 122.7(11) . . ?
C03H C02Q Fe02 69.2(9) . . ?
C03H C02Q C03F 124.1(15) . . ?
C03H C02Q C03O 106.3(14) . . ?
C03O C02Q Fe02 71.2(9) . . ?
C03O C02Q C03F 129.6(14) . . ?
C034 C02S Si0E 114.5(12) . . ?
C02I C02T Fe01 70.2(10) . . ?
C02I C02T C03N 109.1(17) . . ?
C03N C02T Fe01 69.3(12) . . ?
Si0L O02U Si0M 145.4(10) . . ?
C02X C02W Fe01 69.7(9) . . ?
C03U C02W Fe01 70.0(9) . . ?
C03U C02W C02X 108.1(13) . . ?
C02W C02X Fe01 69.0(10) . . ?
C02W C02X C03L 108.8(14) . . ?
C03L C02X Fe01 70.0(8) . . ?
C036 C02Y Si0D 119.1(11) . . ?
C04N C02Z Si06 118.5(11) . . ?
C031 C030 C04O 114.8(14) . . ?
C050 C030 C031 111.7(16) . . ?
C050 C030 C04O 108.6(18) . . ?
C030 C031 Si08 117.5(11) . . ?
O020 C032 N02D 122.0(15) . . ?
O020 C032 C03W 126.5(16) . . ?
N02D C032 C03W 111.1(15) . . ?
C03R C033 Si04 114.2(11) . . ?
C02S C034 C052 107.2(16) . . ?
C02S C034 C056 111.2(17) . . ?
C056 C034 C052 113.4(19) . . ?
Si2 O035 Si0U 154.5(10) . . ?
C04J C036 C02Y 110.6(14) . . ?
C05A C036 C02Y 112.3(16) . . ?
C05A C036 C04J 115.1(16) . . ?
C04A C037 Si03 120.4(12) . . ?
C03O C038 Fe02 69.4(10) . . ?
C03X C038 Fe02 69.5(13) . . ?
C03X C038 C03O 106.6(17) . . ?
C05P C039 C02L 110.4(13) . . ?
C02I C03A Fe01 70.2(7) . . ?
C044 C03A Fe01 71.1(9) . . ?
C044 C03A C02I 109.3(14) . . ?
C046 C03B C048 116.4(15) . . ?
Si0P O03C Si0Q 143.0(10) . . ?
C80 C03D Si05 119.6(19) . . ?
C03K N03E C04U 124.2(15) . . ?
O022 C03F N02A 125.1(15) . . ?
O022 C03F C02Q 122.0(16) . . ?
N02A C03F C02Q 112.8(14) . . ?
Si0J C03G Si0E 147.7(9) . . ?
C02Q C03H Fe02 69.6(9) . . ?
C03X C03H Fe02 72.5(11) . . ?
C03X C03H C02Q 110.4(15) . . ?
Si0Q O03I Si0O 146.2(12) . . ?
Si0M O03J Si0S 163.7(11) . . ?
O01Y C03K N03E 124.9(16) . . ?
O01Y C03K C047 120.7(16) . . ?
N03E C03K C047 114.0(15) . . ?
C02F C03L Fe01 66.6(8) . . ?
C02X C03L Fe01 68.4(9) . . ?
C02X C03L C02F 103.4(13) . . ?
Si0N O03M Si0S 142.6(13) . . ?
C02T C03N Fe01 68.7(10) . . ?
C044 C03N Fe01 70.4(10) . . ?
C044 C03N C02T 106.8(15) . . ?
C02Q C03O Fe02 66.3(9) . . ?
C038 C03O Fe02 69.6(11) . . ?
C038 C03O C02Q 107.6(16) . . ?
C041 C03P Si0A 117.3(15) . . ?
Si1 O03Q Si01 149.7(12) . . ?
C033 C03R C04X 107.0(13) . . ?
C04H C03R C033 112.3(13) . . ?
C04H C03R C04X 110.3(15) . . ?
Si O03S Si2 151.5(18) . . ?
C040 C03T Si0C 120.1(14) . . ?
C02F C03U Fe01 68.8(9) . . ?
C02F C03U C02W 109.2(14) . . ?
C02W C03U Fe01 69.5(10) . . ?
N02K C03V C04Q 116.0(17) . . ?
O02R C03V N02K 124.3(19) . . ?
O02R C03V C04Q 119(2) . . ?
N02K C03W C032 110.4(16) . . ?
N02K C03W C102 107(2) . . ?
C032 C03W C102 101.6(19) . . ?
C038 C03X Fe02 69.9(11) . . ?
C03H C03X Fe02 67.1(11) . . ?
C03H C03X C038 109.0(14) . . ?
C04I C03Y Si0B 117.7(13) . . ?
Si0P O03Z Si0H 150.0(12) . . ?
C03T C040 C05I 112(2) . . ?
C03T C040 C05T 115(2) . . ?
C05I C040 C05T 115(3) . . ?
C03P C041 C05J 113(2) . . ?
C03P C041 C06C 109(2) . . ?
C05J C041 C06C 114(2) . . ?
C04C C042 Si07 113.6(14) . . ?
C04G C043 Si09 120.0(13) . . ?
C03A C044 Fe01 68.8(8) . . ?
C03N C044 Fe01 70.2(10) . . ?
C03N C044 C03A 109.7(16) . . ?
C03B C046 N02N 105.4(16) . . ?
N02A C047 C03K 110.4(13) . . ?
N02A C047 C05M 112.6(16) . . ?
C05M C047 C03K 108.2(16) . . ?
C03B C048 Si0F 115.2(12) . . ?
C037 C04A C059 105.7(18) . . ?
C037 C04A C05O 115.8(18) . . ?
C059 C04A C05O 107(2) . . ?
C04L C04B Si0G 116.2(16) . . ?
C04U C04C C042 109.2(18) . . ?
C05Z C04D Si0J 111.2(19) . . ?
C07L C04E C04S 117(3) . . ?
C43 C04E C04S 111(3) . . ?
C43 C04E C07L 109(4) . . ?
C043 C04G C04F 113.9(16) . . ?
C112 C04G C043 126(3) . . ?
C112 C04G C04F 109(3) . . ?
C03Y C04I C05U 105(2) . . ?
C03Y C04I C067 117(2) . . ?
C05U C04I C067 109(3) . . ?
C04Q C04K Fe02 69.8(10) . . ?
C04Y C04K Fe02 70.3(11) . . ?
C04Y C04K C04Q 109.9(17) . . ?
C04B C04L C05E 109(2) . . ?
C058 C04L C04B 116(2) . . ?
C058 C04L C05E 105(2) . . ?
C02Z C04N C05R 111.6(16) . . ?
C061 C04N C02Z 109.6(18) . . ?
C061 C04N C05R 107(2) . . ?
Si O04P Si0T 147.3(13) . . ?
C03V C04Q Fe02 122.1(13) . . ?
C03V C04Q C054 123(2) . . ?
C04K C04Q Fe02 69.4(10) . . ?
C04K C04Q C03V 129.7(19) . . ?
C04K C04Q C054 106.8(18) . . ?
C054 C04Q Fe02 69.0(11) . . ?
Si0U O04R Si3 150.0(11) . . ?
C04E C04S Si0O 117.3(19) . . ?
C05K C04T C075 115(2) . . ?
C94 C04T C05K 122(2) . . ?
C94 C04T C075 106(3) . . ?
C04C C04U N03E 108.6(16) . . ?
C065 C04V C04M 111(2) . . ?
C06N C04V C04M 109(3) . . ?
C06N C04V C065 105(3) . . ?
C05H C04W N02D 114(2) . . ?
C04K C04Y Fe02 70.0(10) . . ?
C04K C04Y C064 107.5(19) . . ?
C064 C04Y Fe02 68.0(12) . . ?
C02G C04Z Si0H 114.3(13) . . ?
C06P C051 C06D 117(3) . . ?
C159 C051 C06D 96(3) . . ?
C159 C051 C06P 122(3) . . ?
C06R C053 C06V 129(4) . . ?
C06R C053 C316 85(3) . . ?
C06V C053 C316 93(4) . . ?
C04Q C054 Fe02 68.2(10) . . ?
C064 C054 Fe02 69.2(12) . . ?
C064 C054 C04Q 107(2) . . ?
C06H C057 C05L 120(3) . . ?
C06J C057 C05L 119(3) . . ?
C06J C057 C06H 90(3) . . ?
Si0U O05G Si1 148.1(16) . . ?
C04W C05H C077 117(3) . . ?
C04T C05K Si0L 117.0(17) . . ?
C057 C05L Si0P 108(2) . . ?
C047 C05M C05N 114(2) . . ?
C05M C05N S00X 115(2) . . ?
C039 C05P S0K 116.7(14) . . ?
C06B C05V Si0N 113.3(18) . . ?
C04D C05Z C05W 109(2) . . ?
C07A C05Z C04D 99(3) . . ?
C07A C05Z C05W 105(3) . . ?
Si0M C060 C07G 109.4(17) . . ?
C070 C060 Si0M 123(2) . . ?
C070 C060 C07G 48.2(13) . . ?
C04Y C064 Fe02 69.0(10) . . ?
C054 C064 Fe02 71.2(12) . . ?
C054 C064 C04Y 108.3(19) . . ?
C04V C065 Si0I 115(2) . . ?
C06O C068 C07B 109(2) . . ?
C07C C068 C06O 119(3) . . ?
C07C C068 C07B 109(3) . . ?
C05V C06B C4 92(2) . . ?
Si4 O06E Si3 139.0(17) . . ?
Si2 O06K Si01 145.5(12) . . ?
C068 C06O Si0S 116.8(19) . . ?
C051 C06P Si0U 112(2) . . ?
C053 C06R Si1 122(2) . . ?
C060 C070 C07G 84(2) . . ?
C05H C077 Si01 110(2) . . ?
C84 C07F Si0T 108(3) . . ?
C070 C07G C060 47.8(12) . . ?
C86 C07Q C143 113(5) . . ?
Si0T O24 Si4 141.9(12) . . ?
C07Q C86 Si2 102(4) . . ?
C025 C24 C222 129(2) . . ?
C025 C24 C2 98(2) . . ?
Si O68 Si3 155.3(16) . . ?
C222 S5 C28 100(3) . . ?
C24 C222 S5 128(3) . . ?
C03W C102 C271 91(2) . . ?
C46 S2 C2 103(2) . . ?
C24 C2 S2 107(2) . . ?
C105 C84 C07F 98(5) . . ?
C03D C80 C67 112(3) . . ?
C27 C80 C03D 115(3) . . ?
C27 C80 C67 119(3) . . ?
C175 C121 Si 101(3) . . ?
C172 C175 C121 110(5) . . ?
S1 C271 C102 113(3) . . ?
C271 S1 C56 91(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 C02F C03L C02X -58.9(10) . . . . ?
Fe01 C02F C03U C02W 57.9(12) . . . . ?
Fe01 C02I C02T C03N 58.5(13) . . . . ?
Fe01 C02I C03A C044 -60.6(11) . . . . ?
Fe01 C02T C03N C044 60.4(13) . . . . ?
Fe01 C02W C02X C03L 58.8(11) . . . . ?
Fe01 C02W C03U C02F -57.4(12) . . . . ?
Fe01 C02X C03L C02F 57.8(9) . . . . ?
Fe01 C03A C044 C03N -58.4(13) . . . . ?
Fe01 C03N C044 C03A 57.6(12) . . . . ?
Fe02 C02Q C03F O022 89.2(18) . . . . ?
Fe02 C02Q C03F N02A -92.2(16) . . . . ?
Fe02 C02Q C03H C03X 61.2(14) . . . . ?
Fe02 C02Q C03O C038 -57.4(12) . . . . ?
Fe02 C038 C03O C02Q 55.4(11) . . . . ?
Fe02 C038 C03X C03H -55.8(15) . . . . ?
Fe02 C03H C03X C038 57.4(15) . . . . ?
Fe02 C04K C04Q C03V -115.2(18) . . . . ?
Fe02 C04K C04Q C054 59.1(13) . . . . ?
Fe02 C04K C04Y C064 -57.9(13) . . . . ?
Fe02 C04Q C054 C064 58.3(16) . . . . ?
Fe02 C04Y C064 C054 -60.6(15) . . . . ?
Fe02 C054 C064 C04Y 59.2(13) . . . . ?
Si03 C037 C04A C059 83(2) . . . . ?
Si03 C037 C04A C05O -158.2(16) . . . . ?
Si04 C033 C03R C04H -75.4(16) . . . . ?
Si04 C033 C03R C04X 163.4(12) . . . . ?
Si05 C03D C80 C27 -57(4) . . . . ?
Si05 C03D C80 C67 163(3) . . . . ?
Si06 C02Z C04N C05R 169.8(17) . . . . ?
Si06 C02Z C04N C061 -71(2) . . . . ?
Si07 C042 C04C C04U -167.7(15) . . . . ?
Si09 C043 C04G C04F -56(2) . . . . ?
Si09 C043 C04G C112 85(4) . . . . ?
Si0A C03P C041 C05J 76(2) . . . . ?
Si0A C03P C041 C06C -155.9(16) . . . . ?
Si0B C03Y C04I C05U 68(2) . . . . ?
Si0B C03Y C04I C067 -170(2) . . . . ?
Si0C C03T C040 C05I 61(3) . . . . ?
Si0C C03T C040 C05T -165(2) . . . . ?
Si0D C02Y C036 C04J -169.3(13) . . . . ?
Si0D C02Y C036 C05A 60.6(19) . . . . ?
Si0E C02S C034 C052 -167.7(14) . . . . ?
Si0E C02S C034 C056 68(2) . . . . ?
Si0G C04B C04L C058 -54(3) . . . . ?
Si0G C04B C04L C05E -172.6(15) . . . . ?
Si0J C04D C05Z C05W -166(2) . . . . ?
Si0J C04D C05Z C07A 84(2) . . . . ?
Si0M C060 C070 C07G -87(3) . . . . ?
Si0N C05V C06B C4 -66(3) . . . . ?
O0R Si0L O01Q Si0H -70(3) . . . . ?
O0R Si0L O02U Si0M 64(2) . . . . ?
O0R Si0L C05K C04T 67(2) . . . . ?
O0R Si0N O01A Si0O 13.8(14) . . . . ?
O0R Si0N O03M Si0S -49(2) . . . . ?
O0R Si0N C05V C06B -175.0(14) . . . . ?
Si0T C07F C84 C105 -179(3) . . . . ?
O00V Si04 O011 Si05 56.2(15) . . . . ?
O00V Si04 O014 Si03 -69.3(16) . . . . ?
O00V Si04 C033 C03R -57.5(11) . . . . ?
O00V Si07 O01C Si0B -76.6(13) . . . . ?
O00V Si07 O01O Si08 49(2) . . . . ?
O00V Si07 C042 C04C 99.3(15) . . . . ?
O00W Si05 O011 Si04 67.0(15) . . . . ?
O00W Si05 O01F Si0B -64.8(16) . . . . ?
O00W Si05 C03D C80 -164(2) . . . . ?
O00W Si06 O00Y Si03 -63.4(19) . . . . ?
O00W Si06 O01G Si0C 67.6(13) . . . . ?
O00W Si06 C02Z C04N 69.1(14) . . . . ?
O00Y Si03 O014 Si04 -48.3(17) . . . . ?
O00Y Si03 O017 Si08 54.6(13) . . . . ?
O00Y Si03 C037 C04A 42.9(15) . . . . ?
O00Y Si06 O00W Si05 58.6(13) . . . . ?
O00Y Si06 O01G Si0C -52.4(14) . . . . ?
O00Y Si06 C02Z C04N -172.9(12) . . . . ?
O00Z Si0A O019 Si0D -46.2(16) . . . . ?
O00Z Si0A O023 Si0I 60(2) . . . . ?
O00Z Si0A C03P C041 -179.1(14) . . . . ?
O00Z Si0E O01T Si09 43.4(16) . . . . ?
O00Z Si0E C02S C034 -70.7(13) . . . . ?
O00Z Si0E C03G Si0J -64.4(17) . . . . ?
O010 Si0D O019 Si0A -68.5(15) . . . . ?
O010 Si0D O024 Si09 45.8(17) . . . . ?
O010 Si0D C02Y C036 43.4(15) . . . . ?
O010 Si0G O016 Si0I 61.8(16) . . . . ?
O010 Si0G O01V Si0F -46.0(17) . . . . ?
O010 Si0G C04B C04L -38.9(18) . . . . ?
O011 Si04 O00V Si07 -60.6(13) . . . . ?
O011 Si04 O014 Si03 51.1(17) . . . . ?
O011 Si04 C033 C03R -177.0(10) . . . . ?
O011 Si05 O00W Si06 -60.8(13) . . . . ?
O011 Si05 O01F Si0B 55.0(16) . . . . ?
O011 Si05 C03D C80 77(2) . . . . ?
O013 Si0I O016 Si0G 55.8(17) . . . . ?
O013 Si0I O023 Si0A -65(2) . . . . ?
O013 Si0I C065 C04V -172(2) . . . . ?
O013 Si0J O01P Si0F -54(2) . . . . ?
O013 Si0J C03G Si0E 68.7(17) . . . . ?
O013 Si0J C04D C05Z 14(2) . . . . ?
O014 Si03 O00Y Si06 58.7(19) . . . . ?
O014 Si03 O017 Si08 -63.7(12) . . . . ?
O014 Si03 C037 C04A 161.1(12) . . . . ?
O014 Si04 O00V Si07 58.5(13) . . . . ?
O014 Si04 O011 Si05 -63.3(15) . . . . ?
O014 Si04 C033 C03R 63.6(12) . . . . ?
O015 Si09 O01T Si0E 73.7(15) . . . . ?
O015 Si09 O024 Si0D -47.6(17) . . . . ?
O015 Si09 C043 C04G 72.1(15) . . . . ?
O015 Si0F O01P Si0J -63(2) . . . . ?
O015 Si0F O01V Si0G 48.8(17) . . . . ?
O015 Si0F C048 C03B 170.6(11) . . . . ?
O016 Si0G O010 Si0D -48.8(17) . . . . ?
O016 Si0G O01V Si0F 71.9(16) . . . . ?
O016 Si0G C04B C04L -157.0(15) . . . . ?
O016 Si0I O013 Si0J -58.8(19) . . . . ?
O016 Si0I O023 Si0A 56(2) . . . . ?
O016 Si0I C065 C04V 69(3) . . . . ?
O017 Si03 O00Y Si06 -59.2(19) . . . . ?
O017 Si03 O014 Si04 71.5(16) . . . . ?
O017 Si03 C037 C04A -80.6(14) . . . . ?
O017 Si08 O01E Si0C 78.3(14) . . . . ?
O017 Si08 O01O Si07 -51(2) . . . . ?
O017 Si08 C031 C030 53.4(14) . . . . ?
O019 Si0A O00Z Si0E 67.0(17) . . . . ?
O019 Si0A O023 Si0I -59(2) . . . . ?
O019 Si0A C03P C041 -58.7(17) . . . . ?
O019 Si0D O010 Si0G 50.1(17) . . . . ?
O019 Si0D O024 Si09 -71.2(17) . . . . ?
O019 Si0D C02Y C036 162.4(12) . . . . ?
O01A Si0N O03M Si0S 75(2) . . . . ?
O01A Si0N C05V C06B 51.7(19) . . . . ?
O01A Si0O O028 Si0H 53.3(18) . . . . ?
O01A Si0O O03I Si0Q -42(2) . . . . ?
O01A Si0O C04S C04E -152.4(16) . . . . ?
O01B Si0Q O03C Si0P -53(2) . . . . ?
O01B Si0Q O03I Si0O 41(2) . . . . ?
O01B Si0S O03J Si0M 56(5) . . . . ?
O01B Si0S O03M Si0N -71(2) . . . . ?
O01B Si0S C06O C068 -47(3) . . . . ?
O01C Si07 O00V Si04 66.0(13) . . . . ?
O01C Si07 O01O Si08 -69(2) . . . . ?
O01C Si07 C042 C04C -143.5(14) . . . . ?
O01C Si0B O01F Si05 -61.1(15) . . . . ?
O01C Si0B O01I Si0C 74.7(18) . . . . ?
O01C Si0B C03Y C04I -83.4(15) . . . . ?
O01E Si08 O017 Si03 -60.8(12) . . . . ?
O01E Si08 O01O Si07 67(2) . . . . ?
O01E Si08 C031 C030 -66.1(14) . . . . ?
O01E Si0C O01G Si06 57.3(14) . . . . ?
O01E Si0C O01I Si0B -73.2(18) . . . . ?
O01E Si0C C03T C040 168.6(13) . . . . ?
O01F Si05 O00W Si06 59.8(13) . . . . ?
O01F Si05 O011 Si04 -53.0(15) . . . . ?
O01F Si05 C03D C80 -44(2) . . . . ?
O01F Si0B O01C Si07 74.5(13) . . . . ?
O01F Si0B O01I Si0C -42.8(19) . . . . ?
O01F Si0B C03Y C04I 34.0(16) . . . . ?
O01G Si06 O00W Si05 -62.1(13) . . . . ?
O01G Si06 O00Y Si03 58.4(19) . . . . ?
O01G Si06 C02Z C04N -54.0(14) . . . . ?
O01G Si0C O01E Si08 -75.7(14) . . . . ?
O01G Si0C O01I Si0B 45.6(19) . . . . ?
O01G Si0C C03T C040 50.0(16) . . . . ?
O01H C02J C02L N01S -31.6(18) . . . . ?
O01H C02J C02L C039 87.5(16) . . . . ?
O01I Si0B O01C Si07 -45.3(14) . . . . ?
O01I Si0B O01F Si05 58.5(16) . . . . ?
O01I Si0B C03Y C04I 154.9(13) . . . . ?
O01I Si0C O01E Si08 44.0(15) . . . . ?
O01I Si0C O01G Si06 -61.4(14) . . . . ?
O01I Si0C C03T C040 -70.7(15) . . . . ?
O01J C02C C02F Fe01 91.1(15) . . . . ?
O01J C02C C02F C03L 177.1(13) . . . . ?
O01J C02C C02F C03U 2(2) . . . . ?
O01K C027 C02I Fe01 88.5(15) . . . . ?
O01K C027 C02I C02T 0(2) . . . . ?
O01K C027 C02I C03A 176.7(13) . . . . ?
N01L C025 C02O O01D -23(2) . . . . ?
N01L C025 C02O N02N 161.4(13) . . . . ?
N01L C025 C24 C222 160(4) . . . . ?
N01L C025 C24 C2 -82(2) . . . . ?
N01L C027 C02I Fe01 -89.8(13) . . . . ?
N01L C027 C02I C02T -178.0(14) . . . . ?
N01L C027 C02I C03A -2(2) . . . . ?
O01O Si07 O00V Si04 -53.1(13) . . . . ?
O01O Si07 O01C Si0B 42.6(14) . . . . ?
O01O Si07 C042 C04C -22.6(17) . . . . ?
O01O Si08 O017 Si03 58.6(13) . . . . ?
O01O Si08 O01E Si0C -41.9(15) . . . . ?
O01O Si08 C031 C030 171.8(12) . . . . ?
O01P Si0F O015 Si09 48.0(17) . . . . ?
O01P Si0F O01V Si0G -71.3(16) . . . . ?
O01P Si0F C048 C03B -70.7(14) . . . . ?
O01P Si0J O013 Si0I 55.4(19) . . . . ?
O01P Si0J C03G Si0E -50.6(17) . . . . ?
O01P Si0J C04D C05Z 136.8(18) . . . . ?
O01Q Si0H O028 Si0O -57.8(17) . . . . ?
O01Q Si0H O03Z Si0P 34(3) . . . . ?
O01Q Si0H C04Z C02G 92.6(15) . . . . ?
O01Q Si0L O0R Si0N 69(3) . . . . ?
O01Q Si0L O02U Si0M -44(2) . . . . ?
O01Q Si0L C05K C04T 178.8(18) . . . . ?
N01R C02J C02L N01S 152.4(11) . . . . ?
N01R C02J C02L C039 -88.5(13) . . . . ?
N01S C02C C02F Fe01 -92.3(16) . . . . ?
N01S C02C C02F C03L -6(2) . . . . ?
N01S C02C C02F C03U 178.3(15) . . . . ?
N01S C02L C039 C05P -54.1(17) . . . . ?
O01T Si09 O015 Si0F -51.6(17) . . . . ?
O01T Si09 O024 Si0D 69.4(17) . . . . ?
O01T Si09 C043 C04G -46.9(16) . . . . ?
O01T Si0E O00Z Si0A -66.0(17) . . . . ?
O01T Si0E C02S C034 167.8(11) . . . . ?
O01T Si0E C03G Si0J 53.8(17) . . . . ?
O01V Si0F O015 Si09 -70.2(17) . . . . ?
O01V Si0F O01P Si0J 59(2) . . . . ?
O01V Si0F C048 C03B 46.9(14) . . . . ?
O01V Si0G O010 Si0D 69.7(17) . . . . ?
O01V Si0G O016 Si0I -58.2(16) . . . . ?
O01V Si0G C04B C04L 85.1(17) . . . . ?
O01W Si0M O02U Si0L 50(2) . . . . ?
O01W Si0M O03J Si0S -61(5) . . . . ?
O01W Si0M C060 C070 -146(2) . . . . ?
O01W Si0M C060 C07G 161.5(14) . . . . ?
O01W Si0P O03C Si0Q 58(2) . . . . ?
O01W Si0P O03Z Si0H -34(3) . . . . ?
O01W Si0P C05L C057 -61(2) . . . . ?
O01Y C03K C047 N02A -37(2) . . . . ?
O01Y C03K C047 C05M 86(2) . . . . ?
O01Z Si1 O03Q Si01 -39(2) . . . . ?
O01Z Si1 O05G Si0U 80(4) . . . . ?
O01Z Si4 O06E Si3 -114(3) . . . . ?
O01Z Si4 O24 Si0T 101(3) . . . . ?
O020 C032 C03W N02K -10(3) . . . . ?
O020 C032 C03W C102 103(2) . . . . ?
O023 Si0A O00Z Si0E -50.2(17) . . . . ?
O023 Si0A O019 Si0D 72.4(15) . . . . ?
O023 Si0A C03P C041 61.8(17) . . . . ?
O023 Si0I O013 Si0J 62.1(18) . . . . ?
O023 Si0I O016 Si0G -64.7(17) . . . . ?
O023 Si0I C065 C04V -59(3) . . . . ?
O024 Si09 O015 Si0F 67.4(17) . . . . ?
O024 Si09 O01T Si0E -45.2(16) . . . . ?
O024 Si09 C043 C04G -168.0(13) . . . . ?
O024 Si0D O010 Si0G -67.6(17) . . . . ?
O024 Si0D O019 Si0A 48.8(16) . . . . ?
O024 Si0D C02Y C036 -78.1(14) . . . . ?
C025 N01L C027 O01K 0.5(19) . . . . ?
C025 N01L C027 C02I 178.8(11) . . . . ?
C025 C24 C222 S5 -163(3) . . . . ?
C025 C24 C2 S2 -165.1(16) . . . . ?
C027 N01L C025 C02O -83.8(15) . . . . ?
C027 N01L C025 C24 151.3(17) . . . . ?
C027 C02I C02T Fe01 118.2(14) . . . . ?
C027 C02I C02T C03N 176.7(14) . . . . ?
C027 C02I C03A Fe01 -117.1(14) . . . . ?
C027 C02I C03A C044 -177.7(14) . . . . ?
O028 Si0H O01Q Si0L 76(3) . . . . ?
O028 Si0H O03Z Si0P -81(3) . . . . ?
O028 Si0H C04Z C02G -150.8(13) . . . . ?
O028 Si0O O01A Si0N -23.3(14) . . . . ?
O028 Si0O O03I Si0Q 81(2) . . . . ?
O028 Si0O C04S C04E 78.9(19) . . . . ?
N02A C047 C05M C05N -59(3) . . . . ?
C02C N01S C02L C02J -75.2(15) . . . . ?
C02C N01S C02L C039 167.2(12) . . . . ?
C02C C02F C03L Fe01 -115.3(14) . . . . ?
C02C C02F C03L C02X -174.3(14) . . . . ?
C02C C02F C03U Fe01 115.5(15) . . . . ?
C02C C02F C03U C02W 173.3(15) . . . . ?
N02D C032 C03W N02K 162.7(15) . . . . ?
N02D C032 C03W C102 -85(2) . . . . ?
N02D C04W C05H C077 163(2) . . . . ?
C02H N01R C02J O01H -2(2) . . . . ?
C02H N01R C02J C02L 173.9(11) . . . . ?
C02H C02G C04Z Si0H -162.7(11) . . . . ?
C02I C02T C03N Fe01 -59.1(12) . . . . ?
C02I C02T C03N C044 1(2) . . . . ?
C02I C03A C044 Fe01 60.0(10) . . . . ?
C02I C03A C044 C03N 1.6(19) . . . . ?
C02J N01R C02H C02G -106.0(14) . . . . ?
C02J C02L C039 C05P -172.8(14) . . . . ?
N02K C03V C04Q Fe02 -98(2) . . . . ?
N02K C03V C04Q C04K -9(3) . . . . ?
N02K C03V C04Q C054 177.3(17) . . . . ?
N02K C03W C102 C271 -84(2) . . . . ?
C02L N01S C02C O01J -3(2) . . . . ?
C02L N01S C02C C02F -180.0(12) . . . . ?
C02L C039 C05P S0K -58.2(18) . . . . ?
O02M Si0T O04P Si 36(4) . . . . ?
O02M Si0T O24 Si4 -97(3) . . . . ?
O02M Si01 O03Q Si1 37(2) . . . . ?
O02M Si01 O06K Si2 -74(3) . . . . ?
C02O C025 C24 C222 35(5) . . . . ?
C02O C025 C24 C2 153.5(15) . . . . ?
C02O N02N C046 C03B 177.7(14) . . . . ?
Si C121 C175 C172 -99(6) . . . . ?
C02Q C03H C03X Fe02 -59.5(13) . . . . ?
C02Q C03H C03X C038 -2(2) . . . . ?
O02R C03V C04Q Fe02 90(2) . . . . ?
O02R C03V C04Q C04K 179.0(18) . . . . ?
O02R C03V C04Q C054 6(3) . . . . ?
C02S Si0E O00Z Si0A 172.0(15) . . . . ?
C02S Si0E O01T Si09 166.4(14) . . . . ?
C02S Si0E C03G Si0J 173.4(15) . . . . ?
C02T C02I C03A Fe01 59.9(10) . . . . ?
C02T C02I C03A C044 -0.7(16) . . . . ?
C02T C03N C044 Fe01 -59.3(12) . . . . ?
C02T C03N C044 C03A -2(2) . . . . ?
O02U Si0L O0R Si0N -51(3) . . . . ?
O02U Si0L O01Q Si0H 41(3) . . . . ?
O02U Si0L C05K C04T -54(2) . . . . ?
O02U Si0M O01W Si0P -59(3) . . . . ?
O02U Si0M O03J Si0S 57(5) . . . . ?
O02U Si0M C060 C070 93(3) . . . . ?
O02U Si0M C060 C07G 40.7(18) . . . . ?
C02W C02X C03L Fe01 -58.2(11) . . . . ?
C02W C02X C03L C02F -0.4(17) . . . . ?
C02X C02W C03U Fe01 59.6(12) . . . . ?
C02X C02W C03U C02F 2(2) . . . . ?
C02Y Si0D O010 Si0G 169.4(15) . . . . ?
C02Y Si0D O019 Si0A 169.6(14) . . . . ?
C02Y Si0D O024 Si09 169.7(15) . . . . ?
C02Z Si06 O00W Si05 175.7(11) . . . . ?
C02Z Si06 O00Y Si03 177.4(17) . . . . ?
C02Z Si06 O01G Si0C -169.8(12) . . . . ?
C031 Si08 O017 Si03 175.7(11) . . . . ?
C031 Si08 O01E Si0C -163.4(12) . . . . ?
C031 Si08 O01O Si07 -167(2) . . . . ?
C032 N02D C04W C05H -168(2) . . . . ?
C032 C03W C102 C271 161(2) . . . . ?
C033 Si04 O00V Si07 -178.3(11) . . . . ?
C033 Si04 O011 Si05 174.5(13) . . . . ?
C033 Si04 O014 Si03 170.0(14) . . . . ?
O035 Si0U O04R Si3 -51(4) . . . . ?
O035 Si0U O05G Si1 30(4) . . . . ?
O035 Si2 O03S Si 49(3) . . . . ?
O035 Si2 O06K Si01 -41(3) . . . . ?
C037 Si03 O00Y Si06 176.7(17) . . . . ?
C037 Si03 O014 Si04 -167.7(15) . . . . ?
C037 Si03 O017 Si08 177.9(11) . . . . ?
C03A C02I C02T Fe01 -58.9(9) . . . . ?
C03A C02I C02T C03N -0.3(18) . . . . ?
O03C Si0P O01W Si0M -63(2) . . . . ?
O03C Si0P O03Z Si0H 82(3) . . . . ?
O03C Si0P C05L C057 -176.5(18) . . . . ?
O03C Si0Q O03I Si0O -82(2) . . . . ?
C03D Si05 O00W Si06 -179.8(11) . . . . ?
C03D Si05 O011 Si04 -173.3(13) . . . . ?
C03D Si05 O01F Si0B 174.7(14) . . . . ?
N03E C03K C047 N02A 149.4(14) . . . . ?
N03E C03K C047 C05M -87(2) . . . . ?
C03F N02A C047 C03K -72.1(18) . . . . ?
C03F N02A C047 C05M 166.8(17) . . . . ?
C03F C02Q C03H Fe02 116.2(15) . . . . ?
C03F C02Q C03H C03X 177.4(16) . . . . ?
C03F C02Q C03O Fe02 -117.4(16) . . . . ?
C03F C02Q C03O C038 -174.8(16) . . . . ?
C03G Si0E O00Z Si0A 51.3(17) . . . . ?
C03G Si0E O01T Si09 -74.4(15) . . . . ?
C03G Si0E C02S C034 49.6(13) . . . . ?
C03G Si0J O013 Si0I -62.7(18) . . . . ?
C03G Si0J O01P Si0F 64(2) . . . . ?
C03G Si0J C04D C05Z -103(2) . . . . ?
C03H C02Q C03F O022 3(3) . . . . ?
C03H C02Q C03F N02A -177.9(15) . . . . ?
C03H C02Q C03O Fe02 60.6(11) . . . . ?
C03H C02Q C03O C038 3.2(19) . . . . ?
O03I Si0O O01A Si0N 92.6(13) . . . . ?
O03I Si0O O028 Si0H -62.5(18) . . . . ?
O03I Si0O C04S C04E -37(2) . . . . ?
O03I Si0Q O03C Si0P 63(2) . . . . ?
O03J Si0M O01W Si0P 55(2) . . . . ?
O03J Si0M O02U Si0L -66(2) . . . . ?
O03J Si0M C060 C070 -25(3) . . . . ?
O03J Si0M C060 C07G -77.5(19) . . . . ?
O03J Si0S O01B Si0Q -17.4(17) . . . . ?
O03J Si0S O03M Si0N 49(2) . . . . ?
O03J Si0S C06O C068 -179(2) . . . . ?
C03K N03E C04U C04C -93(2) . . . . ?
C03K C047 C05M C05N 179(2) . . . . ?
C03L C02F C03U Fe01 -60.4(10) . . . . ?
C03L C02F C03U C02W -2.5(19) . . . . ?
O03M Si0N O01A Si0O -102.0(13) . . . . ?
O03M Si0N C05V C06B -54.1(19) . . . . ?
O03M Si0S O01B Si0Q 96.6(15) . . . . ?
O03M Si0S O03J Si0M -54(5) . . . . ?
O03M Si0S C06O C068 63(2) . . . . ?
C03O C02Q C03F O022 -178.8(17) . . . . ?
C03O C02Q C03F N02A 0(2) . . . . ?
C03O C02Q C03H Fe02 -61.9(11) . . . . ?
C03O C02Q C03H C03X -1(2) . . . . ?
C03O C038 C03X Fe02 59.8(13) . . . . ?
C03O C038 C03X C03H 4(2) . . . . ?
C03P Si0A O00Z Si0E -171.4(15) . . . . ?
C03P Si0A O019 Si0D -164.0(14) . . . . ?
C03P Si0A O023 Si0I 177.6(19) . . . . ?
O03Q Si01 O02M Si0T -54(3) . . . . ?
O03Q Si01 O06K Si2 42(3) . . . . ?
O03Q Si1 O01Z Si4 60(2) . . . . ?
O03Q Si1 O05G Si0U -39(4) . . . . ?
O03S Si2 O035 Si0U -56(3) . . . . ?
O03S Si2 O06K Si01 76(3) . . . . ?
O03S Si O04P Si0T -39(4) . . . . ?
O03S Si O68 Si3 62(5) . . . . ?
O03S Si C121 C175 -166(2) . . . . ?
C03T Si0C O01E Si08 166.3(13) . . . . ?
C03T Si0C O01G Si06 177.0(12) . . . . ?
C03T Si0C O01I Si0B 164.9(16) . . . . ?
C03U C02F C03L Fe01 60.7(11) . . . . ?
C03U C02F C03L C02X 1.8(17) . . . . ?
C03U C02W C02X Fe01 -59.8(12) . . . . ?
C03U C02W C02X C03L -1.0(19) . . . . ?
C03V N02K C03W C032 -84(2) . . . . ?
C03V N02K C03W C102 166(2) . . . . ?
C03V C04Q C054 Fe02 115.4(17) . . . . ?
C03V C04Q C054 C064 173.7(18) . . . . ?
C03W N02K C03V O02R -8(3) . . . . ?
C03W N02K C03V C04Q -179.7(15) . . . . ?
C03X C038 C03O Fe02 -59.8(14) . . . . ?
C03X C038 C03O C02Q -4(2) . . . . ?
C03Y Si0B O01C Si07 -166.6(12) . . . . ?
C03Y Si0B O01F Si05 178.7(14) . . . . ?
C03Y Si0B O01I Si0C -162.9(17) . . . . ?
O03Z Si0H O01Q Si0L -40(3) . . . . ?
O03Z Si0H O028 Si0O 61.0(18) . . . . ?
O03Z Si0H C04Z C02G -36.3(17) . . . . ?
O03Z Si0P O01W Si0M 52(3) . . . . ?
O03Z Si0P O03C Si0Q -61(2) . . . . ?
O03Z Si0P C05L C057 73(2) . . . . ?
C042 Si07 O00V Si04 -176.4(12) . . . . ?
C042 Si07 O01C Si0B 165.0(13) . . . . ?
C042 Si07 O01O Si08 171(2) . . . . ?
C042 C04C C04U N03E -57(2) . . . . ?
C043 Si09 O015 Si0F -173.9(15) . . . . ?
C043 Si09 O01T Si0E -165.2(14) . . . . ?
C043 Si09 O024 Si0D -167.8(15) . . . . ?
C046 N02N C02O O01D -14(2) . . . . ?
C046 N02N C02O C025 162.2(14) . . . . ?
C046 C03B C048 Si0F -83.7(17) . . . . ?
C047 N02A C03F O022 -5(3) . . . . ?
C047 N02A C03F C02Q 176.9(13) . . . . ?
C047 C05M C05N S00X -56(3) . . . . ?
C048 Si0F O015 Si09 166.5(15) . . . . ?
C048 Si0F O01P Si0J -180(2) . . . . ?
C048 Si0F O01V Si0G 169.2(14) . . . . ?
C048 C03B C046 N02N -79.0(18) . . . . ?
C04B Si0G O010 Si0D -166.9(16) . . . . ?
C04B Si0G O016 Si0I -177.1(16) . . . . ?
C04B Si0G O01V Si0F -170.8(15) . . . . ?
C04D Si0J O013 Si0I -179.8(17) . . . . ?
C04D Si0J O01P Si0F -176(2) . . . . ?
C04D Si0J C03G Si0E -173.9(16) . . . . ?
C04K C04Q C054 Fe02 -59.3(11) . . . . ?
C04K C04Q C054 C064 -1(2) . . . . ?
C04K C04Y C064 Fe02 59.1(12) . . . . ?
C04K C04Y C064 C054 -2(2) . . . . ?
C04M C04V C065 Si0I 166(2) . . . . ?
C04O C030 C031 Si08 -163.9(14) . . . . ?
O04P Si0T O02M Si01 -55(3) . . . . ?
O04P Si0T O24 Si4 21(4) . . . . ?
O04P Si O03S Si2 64(3) . . . . ?
O04P Si O68 Si3 -59(5) . . . . ?
O04P Si C121 C175 -49(3) . . . . ?
C04Q C04K C04Y Fe02 58.7(11) . . . . ?
C04Q C04K C04Y C064 0.8(19) . . . . ?
C04Q C054 C064 Fe02 -57.7(14) . . . . ?
C04Q C054 C064 C04Y 2(2) . . . . ?
O04R Si0U O035 Si2 56(3) . . . . ?
O04R Si0U O05G Si1 -82(4) . . . . ?
O04R Si3 O06E Si4 114(3) . . . . ?
O04R Si3 O68 Si -65(5) . . . . ?
C04S Si0O O01A Si0N -149.1(14) . . . . ?
C04S Si0O O028 Si0H 178.4(17) . . . . ?
C04S Si0O O03I Si0Q -160(2) . . . . ?
C04U N03E C03K O01Y 2(3) . . . . ?
C04U N03E C03K C047 174.9(15) . . . . ?
C04W N02D C032 O020 -11(3) . . . . ?
C04W N02D C032 C03W 175.9(16) . . . . ?
C04W C05H C077 Si01 75(3) . . . . ?
C04Y C04K C04Q Fe02 -59.0(11) . . . . ?
C04Y C04K C04Q C03V -174.2(17) . . . . ?
C04Y C04K C04Q C054 0.1(19) . . . . ?
C04Z Si0H O01Q Si0L -169(3) . . . . ?
C04Z Si0H O028 Si0O 179.1(16) . . . . ?
C04Z Si0H O03Z Si0P 166(2) . . . . ?
C04Z C02G C02H N01R -47.9(17) . . . . ?
C050 C030 C031 Si08 72(2) . . . . ?
C05B S0K C05P C039 -73.5(17) . . . . ?
O05G Si0U O035 Si2 -50(4) . . . . ?
O05G Si0U O04R Si3 67(4) . . . . ?
O05G Si1 O01Z Si4 -56(3) . . . . ?
O05G Si1 O03Q Si01 78(3) . . . . ?
C05K Si0L O0R Si0N -175(2) . . . . ?
C05K Si0L O01Q Si0H 167(3) . . . . ?
C05K Si0L O02U Si0M -168.0(18) . . . . ?
C05L Si0P O01W Si0M -175(2) . . . . ?
C05L Si0P O03C Si0Q -176(2) . . . . ?
C05L Si0P O03Z Si0H -172(2) . . . . ?
C05V Si0N O01A Si0O 145.4(12) . . . . ?
C05V Si0N O03M Si0S -174.5(19) . . . . ?
C060 Si0M O01W Si0P -180(100) . . . . ?
C060 Si0M O02U Si0L 170.2(19) . . . . ?
C060 Si0M O03J Si0S 177(5) . . . . ?
C065 Si0I O013 Si0J 174(2) . . . . ?
C065 Si0I O016 Si0G 168.3(18) . . . . ?
C065 Si0I O023 Si0A -170(2) . . . . ?
C06D C051 C06P Si0U -171(3) . . . . ?
O06E Si3 O04R Si0U -70(4) . . . . ?
O06E Si3 O68 Si 45(5) . . . . ?
O06E Si4 O01Z Si1 61(2) . . . . ?
O06E Si4 O24 Si0T 3(5) . . . . ?
C06H C057 C05L Si0P -171(2) . . . . ?
C06J C057 C05L Si0P 80(4) . . . . ?
O06K Si01 O02M Si0T 63(3) . . . . ?
O06K Si01 O03Q Si1 -76(2) . . . . ?
O06K Si2 O035 Si0U 57(3) . . . . ?
O06K Si2 O03S Si -69(3) . . . . ?
C06N C04V C065 Si0I -76(3) . . . . ?
C06O Si0S O01B Si0Q -148.4(15) . . . . ?
C06O Si0S O03J Si0M -175(5) . . . . ?
C06O Si0S O03M Si0N 173.1(19) . . . . ?
C06P Si0U O035 Si2 168(3) . . . . ?
C06P Si0U O04R Si3 175(4) . . . . ?
C06P Si0U O05G Si1 -179(3) . . . . ?
C06R Si1 O01Z Si4 -171(2) . . . . ?
C06R Si1 O03Q Si01 -164(2) . . . . ?
C06R Si1 O05G Si0U -164(3) . . . . ?
C06V C053 C06R Si1 -30(5) . . . . ?
C074 Si0Q O03C Si0P 178(2) . . . . ?
C074 Si0Q O03I Si0O 164(2) . . . . ?
C075 C04T C05K Si0L 171(2) . . . . ?
C077 Si01 O02M Si0T 166(3) . . . . ?
C077 Si01 O03Q Si1 154(2) . . . . ?
C077 Si01 O06K Si2 -172(3) . . . . ?
C07B C068 C06O Si0S -164(2) . . . . ?
C07C C068 C06O Si0S 70(4) . . . . ?
C07F Si0T O02M Si01 -170(3) . . . . ?
C07F Si0T O04P Si 152(4) . . . . ?
C07F Si0T O24 Si4 146(3) . . . . ?
C07L C04E C04S Si0O -68(4) . . . . ?
O24 Si0T O02M Si01 64(3) . . . . ?
O24 Si0T O04P Si -75(4) . . . . ?
O24 Si4 O01Z Si1 -71(2) . . . . ?
O24 Si4 O06E Si3 -12(4) . . . . ?
C86 Si2 O035 Si0U -153(3) . . . . ?
C86 Si2 O03S Si 166(3) . . . . ?
C86 Si2 O06K Si01 171(3) . . . . ?
C24 C025 C02O O01D 103(2) . . . . ?
C24 C025 C02O N02N -73(2) . . . . ?
O68 Si3 O04R Si0U 53(4) . . . . ?
O68 Si3 O06E Si4 -1(3) . . . . ?
O68 Si O03S Si2 -49(3) . . . . ?
O68 Si O04P Si0T 76(4) . . . . ?
O68 Si C121 C175 77(3) . . . . ?
C102 C271 S1 C56 96(3) . . . . ?
C28 S5 C222 C24 103(5) . . . . ?
C94 C04T C05K Si0L -58(3) . . . . ?
C159 C051 C06P Si0U -54(4) . . . . ?
C121 Si O03S Si2 176(3) . . . . ?
C121 Si O04P Si0T -143(4) . . . . ?
C121 Si O68 Si3 174(4) . . . . ?
C143 C07Q C86 Si2 -166(3) . . . . ?
C316 C053 C06R Si1 61(4) . . . . ?
C43 C04E C04S Si0O 166(3) . . . . ?
C53 S00X C05N C05M -84(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.485
_oxdiff_exptl_absorpt_empirical_full_min 0.711
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/MeOH'
