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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_a-fe_fip2011
_database_code_depnum_ccdc_archive 'CCDC 2031550'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2020-09-11 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-07-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H33 Fe2 N3 O12 S2'
_chemical_formula_sum            'C33 H33 Fe2 N3 O12 S2'
_chemical_formula_weight         839.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0048 0.0021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3685 1.0547 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0087 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0151 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1501 0.1578 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.614(2)
_cell_length_b                   11.913(2)
_cell_length_c                   14.995(3)
_cell_angle_alpha                90.34(3)
_cell_angle_beta                 100.67(3)
_cell_angle_gamma                114.20(3)
_cell_volume                     1851.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.895
_cell_measurement_theta_min      2.211
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.882
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10984
_diffrn_reflns_point_group_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        24.895
_diffrn_reflns_theta_max         24.895
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'PILATUS 6M-F'
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3617
_reflns_number_total             3993
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         3993
_refine_ls_number_restraints     465
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²+6.5809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C17B)
\\sim Ueq, Uanis(C505) \\sim Ueq, Uanis(C503) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.005
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C212)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C211)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C20B)=Sof(H20H)=1-FVAR(1)
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C201)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C20A)=Sof(H20D)=Sof(C202)=Sof(H20E)=Sof(H20F)=Sof(H20G)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C39(H39), C20A(H20D), C20B(H20H)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C31(H31A,H31B), C36(H36A,H36B), C17A(H17A,H17B),
 C17B(H17C,H17D)
5.c Me refined with riding coordinates:
 C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C34(H34A,H34B,
 H34C), C201(H20A,H20B,H20C), C202(H20E,H20F,H20G), C212(H21A,H21B,H21C),
 C211(H21D,H21E,H21F)
5.d Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_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 0.53284(7) 0.46238(7) 0.25694(5) 0.0183(3) Uani 1 1 d . . . . .
Fe2 Fe 0.70281(7) 0.62043(7) 0.37831(5) 0.0182(3) Uani 1 1 d . . . . .
S1 S 0.58141(12) 0.66670(12) 0.26180(9) 0.0178(4) Uani 1 1 d . . . . .
S2 S 0.74679(12) 0.52263(11) 0.26771(9) 0.0177(4) Uani 1 1 d . . . . .
O604 O 0.7701(4) 0.4664(4) 0.5127(3) 0.0305(10) Uani 1 1 d . . . . .
N100 N 0.8074(4) 0.7479(4) 0.1978(3) 0.0162(10) Uani 1 1 d . . . . .
O1 O 1.1470(3) 0.6288(3) 0.1596(3) 0.0245(9) Uani 1 1 d . . . . .
O600 O 0.4004(4) 0.4070(4) 0.0640(3) 0.0318(10) Uani 1 1 d . . . . .
O4 O 0.6141(3) 1.1701(3) 0.0162(3) 0.0244(9) Uani 1 1 d . . . . .
O2 O 1.2024(4) 0.5695(3) 0.0369(3) 0.0281(10) Uani 1 1 d . . . . .
O5 O 0.7372(4) 0.9830(3) -0.2254(3) 0.0279(10) Uani 1 1 d . . . . .
O6 O 0.9857(4) 0.7447(3) -0.2208(3) 0.0226(9) Uani 1 1 d . . . . .
O3 O 0.6484(4) 1.0823(3) 0.1452(3) 0.0256(9) Uani 1 1 d . . . . .
O601 O 0.5383(4) 0.2270(4) 0.3082(3) 0.0391(11) Uani 1 1 d . . . . .
C7 C 0.6796(5) 0.7427(5) 0.1782(4) 0.0167(12) Uani 1 1 d . . . . .
H7A H 0.634740 0.698037 0.117314 0.020 Uiso 1 1 calc R U . . .
H7B H 0.685891 0.828046 0.175632 0.020 Uiso 1 1 calc R U . . .
C504 C 0.7442(5) 0.5254(5) 0.4585(4) 0.0204(13) Uani 1 1 d . . . . .
C9 C 0.8098(5) 0.6287(5) 0.1816(4) 0.0201(12) Uani 1 1 d . . . . .
H9A H 0.899594 0.641003 0.182355 0.024 Uiso 1 1 calc R U . . .
H9B H 0.757429 0.590569 0.120449 0.024 Uiso 1 1 calc R U . . .
N2 N 1.0141(4) 0.7319(4) 0.0596(3) 0.0154(10) Uani 1 1 d . . . . .
C501 C 0.4533(5) 0.4254(5) 0.1377(4) 0.0215(12) Uani 1 1 d . . . . .
O603 O 0.5454(5) 0.6674(5) 0.4932(3) 0.0480(13) Uani 1 1 d . . . . .
C503 C 0.6088(6) 0.6498(5) 0.4492(4) 0.0284(14) Uani 1 1 d . U . . .
O602 O 0.3107(4) 0.4107(4) 0.3421(3) 0.0333(10) Uani 1 1 d . . . . .
C15 C 0.8862(5) 0.8468(4) 0.0574(4) 0.0152(11) Uani 1 1 d . . . . .
C16 C 0.8066(5) 0.9103(4) -0.0898(4) 0.0162(11) Uani 1 1 d . . . . .
N1 N 0.7646(4) 0.9666(4) 0.0555(3) 0.0146(10) Uani 1 1 d . . . . .
C19 C 1.0674(5) 0.6791(4) 0.0151(4) 0.0178(11) Uani 1 1 d . . . . .
C20 C 0.8168(4) 0.9074(4) 0.0073(4) 0.0138(11) Uani 1 1 d . . . . .
C21 C 0.7024(5) 1.0264(4) 0.0089(4) 0.0164(11) Uani 1 1 d . . . . .
C22 C 1.1161(7) 0.8857(6) -0.3568(4) 0.0358(15) Uani 1 1 d . . . . .
H22A H 1.110001 0.914766 -0.417780 0.054 Uiso 1 1 calc R U . . .
H22B H 1.076267 0.921577 -0.319700 0.054 Uiso 1 1 calc R U . . .
H22C H 1.207022 0.911196 -0.328032 0.054 Uiso 1 1 calc R U . . .
C23 C 0.8632(5) 0.8515(4) -0.1351(4) 0.0174(11) Uani 1 1 d . . . . .
H23 H 0.855090 0.852328 -0.199298 0.021 Uiso 1 1 calc R U . . .
C24 C 0.9317(5) 0.7913(4) -0.0870(4) 0.0152(11) Uani 1 1 d . U . . .
C26 C 1.0634(5) 0.6767(5) -0.0799(4) 0.0196(12) Uani 1 1 d . . . . .
H26 H 1.105458 0.636420 -0.107329 0.023 Uiso 1 1 calc R U . . .
C27 C 0.9435(4) 0.7880(4) 0.0095(4) 0.0135(11) Uani 1 1 d . U . . .
C28 C 0.5785(6) 1.2509(5) 0.0655(4) 0.0270(14) Uani 1 1 d . . . . .
H28A H 0.551875 1.302383 0.023306 0.040 Uiso 1 1 calc R U . . .
H28B H 0.506779 1.201298 0.094269 0.040 Uiso 1 1 calc R U . . .
H28C H 0.652501 1.303859 0.112561 0.040 Uiso 1 1 calc R U . . .
C29 C 1.2236(6) 0.5764(5) 0.2159(4) 0.0306(15) Uani 1 1 d . . . . .
H29A H 1.218244 0.586596 0.279682 0.046 Uiso 1 1 calc R U . . .
H29B H 1.190953 0.488182 0.196541 0.046 Uiso 1 1 calc R U . . .
H29C H 1.313651 0.618631 0.209756 0.046 Uiso 1 1 calc R U . . .
C30 C 1.1473(5) 0.6199(5) 0.0706(4) 0.0202(12) Uani 1 1 d . . . . .
C31 C 0.9035(5) 0.8502(5) 0.1601(4) 0.0170(11) Uani 1 1 d . . . . .
H31A H 0.989634 0.852699 0.185193 0.020 Uiso 1 1 calc R U . . .
H31B H 0.903638 0.928514 0.182714 0.020 Uiso 1 1 calc R U . . .
C32 C 0.7396(5) 0.9787(4) -0.1350(4) 0.0182(11) Uani 1 1 d . . . . .
C34 C 1.1004(6) 0.6840(6) -0.4240(4) 0.0347(15) Uani 1 1 d . . . . .
H34A H 1.052637 0.594097 -0.426884 0.052 Uiso 1 1 calc R U . . .
H34B H 1.091570 0.710934 -0.485542 0.052 Uiso 1 1 calc R U . . .
H34C H 1.191804 0.707024 -0.397963 0.052 Uiso 1 1 calc R U . . .
C500 C 0.3957(5) 0.4326(5) 0.3079(4) 0.0221(13) Uani 1 1 d . . . . .
C36 C 1.0548(6) 0.6991(5) -0.2707(4) 0.0248(13) Uani 1 1 d . . . . .
H36A H 1.015767 0.607628 -0.276229 0.030 Uiso 1 1 calc R U . . .
H36B H 1.146018 0.729230 -0.238742 0.030 Uiso 1 1 calc R U . . .
C38 C 0.9971(5) 0.7341(5) -0.1307(4) 0.0187(12) Uani 1 1 d . . . . .
C39 C 1.0466(6) 0.7461(5) -0.3644(4) 0.0267(13) Uani 1 1 d . . . . .
H39 H 0.953590 0.722029 -0.392224 0.032 Uiso 1 1 calc R U . . .
C502 C 0.5326(5) 0.3163(5) 0.2872(4) 0.0222(13) Uani 1 1 d . . . . .
C41 C 0.6871(5) 1.0347(4) -0.0864(4) 0.0200(12) Uani 1 1 d . . . . .
H41 H 0.640936 1.078702 -0.115738 0.024 Uiso 1 1 calc R U . . .
C42 C 0.6530(5) 1.0935(4) 0.0665(4) 0.0176(11) Uani 1 1 d . . . . .
O605 O 0.9362(5) 0.8552(4) 0.4202(3) 0.0541(15) Uani 1 1 d . . . . .
C505 C 0.8461(6) 0.7637(6) 0.4043(4) 0.0302(14) Uani 1 1 d . U . . .
C17A C 0.663(3) 1.056(4) -0.270(2) 0.032(6) Uani 0.462(17) 1 d . . P A 1
H17A H 0.572130 1.017497 -0.263287 0.038 Uiso 0.462(17) 1 calc R U P A 1
H17B H 0.703503 1.142443 -0.243671 0.038 Uiso 0.462(17) 1 calc R U P A 1
C201 C 0.611(4) 1.132(4) -0.418(3) 0.042(7) Uani 0.462(17) 1 d . . P A 1
H20A H 0.614705 1.130064 -0.482567 0.064 Uiso 0.462(17) 1 calc R U P A 1
H20B H 0.521387 1.102873 -0.411446 0.064 Uiso 0.462(17) 1 calc R U P A 1
H20C H 0.660170 1.217289 -0.389636 0.064 Uiso 0.462(17) 1 calc R U P A 1
C20A C 0.6710(19) 1.0481(17) -0.3700(12) 0.028(5) Uani 0.462(17) 1 d . U P A 1
H20D H 0.618473 0.961050 -0.397315 0.034 Uiso 0.462(17) 1 calc R U P A 1
C202 C 0.8117(19) 1.0884(18) -0.3815(12) 0.057(6) Uani 0.462(17) 1 d . . P A 1
H20E H 0.813167 1.082429 -0.446479 0.085 Uiso 0.462(17) 1 calc R U P A 1
H20F H 0.863600 1.173908 -0.355341 0.085 Uiso 0.462(17) 1 calc R U P A 1
H20G H 0.847316 1.034198 -0.350084 0.085 Uiso 0.462(17) 1 calc R U P A 1
C17B C 0.690(2) 1.060(3) -0.2761(18) 0.018(4) Uani 0.538(17) 1 d . U P A 2
H17C H 0.723980 1.141507 -0.241436 0.022 Uiso 0.538(17) 1 calc R U P A 2
H17D H 0.594566 1.023064 -0.285057 0.022 Uiso 0.538(17) 1 calc R U P A 2
C212 C 0.6963(13) 0.9548(11) -0.4181(8) 0.037(4) Uani 0.538(17) 1 d . . P A 2
H21A H 0.743318 0.912887 -0.381834 0.056 Uiso 0.538(17) 1 calc R U P A 2
H21B H 0.603290 0.904013 -0.426644 0.056 Uiso 0.538(17) 1 calc R U P A 2
H21C H 0.720694 0.967203 -0.477613 0.056 Uiso 0.538(17) 1 calc R U P A 2
C211 C 0.656(3) 1.143(4) -0.426(3) 0.046(7) Uani 0.538(17) 1 d . . P A 2
H21D H 0.677813 1.223433 -0.393368 0.068 Uiso 0.538(17) 1 calc R U P A 2
H21E H 0.679884 1.156368 -0.485464 0.068 Uiso 0.538(17) 1 calc R U P A 2
H21F H 0.562480 1.093178 -0.434495 0.068 Uiso 0.538(17) 1 calc R U P A 2
C20B C 0.729(2) 1.0760(14) -0.3700(9) 0.029(4) Uani 0.538(17) 1 d . . P A 2
H20H H 0.823578 1.127530 -0.361173 0.035 Uiso 0.538(17) 1 calc R U P A 2


_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 Fe2 2.5172(17) . ?
Fe1 S1 2.2595(15) . ?
Fe1 S2 2.2591(16) . ?
Fe1 C501 1.814(6) . ?
Fe1 C500 1.799(6) . ?
Fe1 C502 1.800(5) . ?
Fe2 S1 2.2539(16) . ?
Fe2 S2 2.2689(17) . ?
Fe2 C504 1.791(5) . ?
Fe2 C503 1.784(7) . ?
Fe2 C505 1.805(7) . ?
S1 C7 1.840(5) . ?
S2 C9 1.846(5) . ?
O604 C504 1.155(6) . ?
N100 C7 1.435(7) . ?
N100 C9 1.451(7) . ?
N100 C31 1.476(7) . ?
O1 C29 1.442(6) . ?
O1 C30 1.339(7) . ?
O600 C501 1.133(7) . ?
O4 C28 1.441(7) . ?
O4 C42 1.351(6) . ?
O2 C30 1.206(7) . ?
O5 C32 1.352(7) . ?
O5 C17A 1.53(3) . ?
O5 C17B 1.41(3) . ?
O6 C36 1.441(7) . ?
O6 C38 1.345(7) . ?
O3 C42 1.197(7) . ?
O601 C502 1.135(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N2 C19 1.299(7) . ?
N2 C27 1.382(6) . ?
O603 C503 1.152(8) . ?
O602 C500 1.134(7) . ?
C15 C20 1.413(7) . ?
C15 C27 1.415(8) . ?
C15 C31 1.513(8) . ?
C16 C20 1.440(8) . ?
C16 C23 1.388(8) . ?
C16 C32 1.435(7) . ?
N1 C20 1.377(7) . ?
N1 C21 1.326(6) . ?
C19 C26 1.417(8) . ?
C19 C30 1.519(8) . ?
C21 C41 1.415(8) . ?
C21 C42 1.506(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C39 1.515(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(7) . ?
C24 C27 1.431(8) . ?
C24 C38 1.440(8) . ?
C26 H26 0.9500 . ?
C26 C38 1.364(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C41 1.356(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C39 1.522(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C39 1.516(8) . ?
C39 H39 1.0000 . ?
C41 H41 0.9500 . ?
O605 C505 1.145(7) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C20A 1.52(4) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C201 C20A 1.55(3) . ?
C20A H20D 1.0000 . ?
C20A C202 1.55(2) . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
C202 H20G 0.9800 . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C20B 1.55(3) . ?
C212 H21A 0.9800 . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
C212 C20B 1.479(19) . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C211 C20B 1.54(3) . ?
C20B H20H 1.0000 . ?

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
S1 Fe1 Fe2 56.00(5) . . ?
S2 Fe1 Fe2 56.41(5) . . ?
S2 Fe1 S1 84.80(6) . . ?
C501 Fe1 Fe2 147.46(16) . . ?
C501 Fe1 S1 96.67(17) . . ?
C501 Fe1 S2 108.83(18) . . ?
C500 Fe1 Fe2 98.28(19) . . ?
C500 Fe1 S1 91.46(18) . . ?
C500 Fe1 S2 151.32(19) . . ?
C500 Fe1 C501 99.8(3) . . ?
C500 Fe1 C502 90.5(2) . . ?
C502 Fe1 Fe2 105.33(19) . . ?
C502 Fe1 S1 161.30(19) . . ?
C502 Fe1 S2 84.59(17) . . ?
C502 Fe1 C501 101.3(3) . . ?
S1 Fe2 Fe1 56.21(5) . . ?
S1 Fe2 S2 84.70(6) . . ?
S2 Fe2 Fe1 56.04(5) . . ?
C504 Fe2 Fe1 102.16(18) . . ?
C504 Fe2 S1 156.88(18) . . ?
C504 Fe2 S2 89.05(19) . . ?
C504 Fe2 C505 101.5(3) . . ?
C503 Fe2 Fe1 102.4(2) . . ?
C503 Fe2 S1 86.45(18) . . ?
C503 Fe2 S2 157.8(2) . . ?
C503 Fe2 C504 91.2(2) . . ?
C503 Fe2 C505 99.7(3) . . ?
C505 Fe2 Fe1 147.1(2) . . ?
C505 Fe2 S1 101.60(18) . . ?
C505 Fe2 S2 102.0(2) . . ?
Fe2 S1 Fe1 67.80(5) . . ?
C7 S1 Fe1 111.78(18) . . ?
C7 S1 Fe2 109.76(17) . . ?
Fe1 S2 Fe2 67.55(6) . . ?
C9 S2 Fe1 112.41(18) . . ?
C9 S2 Fe2 110.65(18) . . ?
C7 N100 C9 113.0(4) . . ?
C7 N100 C31 114.8(4) . . ?
C9 N100 C31 114.2(4) . . ?
C30 O1 C29 114.6(4) . . ?
C42 O4 C28 115.7(4) . . ?
C32 O5 C17A 112.7(13) . . ?
C32 O5 C17B 121.0(11) . . ?
C38 O6 C36 119.2(4) . . ?
S1 C7 H7A 108.7 . . ?
S1 C7 H7B 108.7 . . ?
N100 C7 S1 114.2(3) . . ?
N100 C7 H7A 108.7 . . ?
N100 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O604 C504 Fe2 177.5(5) . . ?
S2 C9 H9A 109.1 . . ?
S2 C9 H9B 109.1 . . ?
N100 C9 S2 112.3(4) . . ?
N100 C9 H9A 109.1 . . ?
N100 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C19 N2 C27 117.3(4) . . ?
O600 C501 Fe1 175.9(5) . . ?
O603 C503 Fe2 178.3(6) . . ?
C20 C15 C27 118.2(5) . . ?
C20 C15 C31 120.5(5) . . ?
C27 C15 C31 121.2(4) . . ?
C23 C16 C20 120.0(4) . . ?
C23 C16 C32 122.8(5) . . ?
C32 C16 C20 117.1(5) . . ?
C21 N1 C20 117.3(4) . . ?
N2 C19 C26 126.1(5) . . ?
N2 C19 C30 117.2(5) . . ?
C26 C19 C30 116.6(5) . . ?
C15 C20 C16 120.6(5) . . ?
N1 C20 C15 117.3(4) . . ?
N1 C20 C16 122.1(4) . . ?
N1 C21 C41 124.8(5) . . ?
N1 C21 C42 114.3(5) . . ?
C41 C21 C42 120.7(4) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C39 C22 H22A 109.5 . . ?
C39 C22 H22B 109.5 . . ?
C39 C22 H22C 109.5 . . ?
C16 C23 H23 119.9 . . ?
C16 C23 C24 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C27 120.6(5) . . ?
C23 C24 C38 122.0(5) . . ?
C27 C24 C38 117.4(4) . . ?
C19 C26 H26 121.1 . . ?
C38 C26 C19 117.8(5) . . ?
C38 C26 H26 121.1 . . ?
N2 C27 C15 117.7(4) . . ?
N2 C27 C24 121.8(4) . . ?
C15 C27 C24 120.4(4) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C19 112.1(5) . . ?
O2 C30 O1 124.8(5) . . ?
O2 C30 C19 123.1(5) . . ?
N100 C31 C15 117.3(4) . . ?
N100 C31 H31A 108.0 . . ?
N100 C31 H31B 108.0 . . ?
C15 C31 H31A 108.0 . . ?
C15 C31 H31B 108.0 . . ?
H31A C31 H31B 107.2 . . ?
O5 C32 C16 114.9(5) . . ?
O5 C32 C41 125.4(5) . . ?
C41 C32 C16 119.7(5) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C39 C34 H34A 109.5 . . ?
C39 C34 H34B 109.5 . . ?
C39 C34 H34C 109.5 . . ?
O602 C500 Fe1 177.2(5) . . ?
O6 C36 H36A 110.2 . . ?
O6 C36 H36B 110.2 . . ?
O6 C36 C39 107.6(4) . . ?
H36A C36 H36B 108.5 . . ?
C39 C36 H36A 110.2 . . ?
C39 C36 H36B 110.2 . . ?
O6 C38 C24 114.0(4) . . ?
O6 C38 C26 126.5(5) . . ?
C26 C38 C24 119.5(5) . . ?
C22 C39 C34 112.4(5) . . ?
C22 C39 C36 110.4(5) . . ?
C22 C39 H39 108.3 . . ?
C34 C39 H39 108.3 . . ?
C36 C39 C34 109.0(5) . . ?
C36 C39 H39 108.3 . . ?
O601 C502 Fe1 176.8(5) . . ?
C21 C41 H41 120.6 . . ?
C32 C41 C21 118.8(5) . . ?
C32 C41 H41 120.6 . . ?
O4 C42 C21 109.8(5) . . ?
O3 C42 O4 124.1(5) . . ?
O3 C42 C21 126.0(4) . . ?
O605 C505 Fe2 179.2(5) . . ?
O5 C17A H17A 110.9 . . ?
O5 C17A H17B 110.9 . . ?
H17A C17A H17B 108.9 . . ?
C20A C17A O5 104(2) . . ?
C20A C17A H17A 110.9 . . ?
C20A C17A H17B 110.9 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C20A C201 H20A 109.5 . . ?
C20A C201 H20B 109.5 . . ?
C20A C201 H20C 109.5 . . ?
C17A C20A C201 107(2) . . ?
C17A C20A H20D 109.0 . . ?
C17A C20A C202 111.7(19) . . ?
C201 C20A H20D 109.0 . . ?
C202 C20A C201 111.2(18) . . ?
C202 C20A H20D 109.0 . . ?
C20A C202 H20E 109.5 . . ?
C20A C202 H20F 109.5 . . ?
C20A C202 H20G 109.5 . . ?
H20E C202 H20F 109.5 . . ?
H20E C202 H20G 109.5 . . ?
H20F C202 H20G 109.5 . . ?
O5 C17B H17C 109.3 . . ?
O5 C17B H17D 109.3 . . ?
O5 C17B C20B 111.7(16) . . ?
H17C C17B H17D 107.9 . . ?
C20B C17B H17C 109.3 . . ?
C20B C17B H17D 109.3 . . ?
H21A C212 H21B 109.5 . . ?
H21A C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
C20B C212 H21A 109.5 . . ?
C20B C212 H21B 109.5 . . ?
C20B C212 H21C 109.5 . . ?
H21D C211 H21E 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C20B C211 H21D 109.5 . . ?
C20B C211 H21E 109.5 . . ?
C20B C211 H21F 109.5 . . ?
C17B C20B H20H 109.3 . . ?
C212 C20B C17B 110.8(16) . . ?
C212 C20B C211 110(2) . . ?
C212 C20B H20H 109.3 . . ?
C211 C20B C17B 108(2) . . ?
C211 C20B H20H 109.3 . . ?

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
Fe1 S1 C7 N100 -67.8(4) . . . . ?
Fe1 S2 C9 N100 68.3(4) . . . . ?
Fe2 S1 C7 N100 5.4(4) . . . . ?
Fe2 S2 C9 N100 -5.1(4) . . . . ?
O5 C32 C41 C21 -177.2(5) . . . . ?
O5 C17A C20A C201 -174(2) . . . . ?
O5 C17A C20A C202 -52(3) . . . . ?
O5 C17B C20B C212 51(2) . . . . ?
O5 C17B C20B C211 171(2) . . . . ?
O6 C36 C39 C22 64.6(6) . . . . ?
O6 C36 C39 C34 -171.4(5) . . . . ?
C7 N100 C9 S2 -71.8(5) . . . . ?
C7 N100 C31 C15 -66.3(6) . . . . ?
C9 N100 C7 S1 72.4(5) . . . . ?
C9 N100 C31 C15 66.6(6) . . . . ?
N2 C19 C26 C38 -0.4(8) . . . . ?
N2 C19 C30 O1 1.9(6) . . . . ?
N2 C19 C30 O2 -179.2(5) . . . . ?
C16 C23 C24 C27 0.7(7) . . . . ?
C16 C23 C24 C38 -177.0(4) . . . . ?
C16 C32 C41 C21 1.4(7) . . . . ?
N1 C21 C41 C32 -0.4(8) . . . . ?
N1 C21 C42 O4 168.1(4) . . . . ?
N1 C21 C42 O3 -11.7(7) . . . . ?
C19 N2 C27 C15 -179.4(4) . . . . ?
C19 N2 C27 C24 -1.7(6) . . . . ?
C19 C26 C38 O6 177.9(5) . . . . ?
C19 C26 C38 C24 -1.6(7) . . . . ?
C20 C15 C27 N2 178.3(4) . . . . ?
C20 C15 C27 C24 0.5(7) . . . . ?
C20 C15 C31 N100 92.6(6) . . . . ?
C20 C16 C23 C24 -1.1(7) . . . . ?
C20 C16 C32 O5 177.4(4) . . . . ?
C20 C16 C32 C41 -1.4(7) . . . . ?
C20 N1 C21 C41 -0.7(7) . . . . ?
C20 N1 C21 C42 -177.4(4) . . . . ?
C21 N1 C20 C15 178.2(4) . . . . ?
C21 N1 C20 C16 0.7(6) . . . . ?
C23 C16 C20 C15 1.2(7) . . . . ?
C23 C16 C20 N1 178.6(4) . . . . ?
C23 C16 C32 O5 -0.8(7) . . . . ?
C23 C16 C32 C41 -179.6(5) . . . . ?
C23 C24 C27 N2 -178.1(4) . . . . ?
C23 C24 C27 C15 -0.4(7) . . . . ?
C23 C24 C38 O6 0.1(7) . . . . ?
C23 C24 C38 C26 179.7(5) . . . . ?
C26 C19 C30 O1 178.9(4) . . . . ?
C26 C19 C30 O2 -2.2(7) . . . . ?
C27 N2 C19 C26 2.1(7) . . . . ?
C27 N2 C19 C30 178.7(4) . . . . ?
C27 C15 C20 C16 -0.9(7) . . . . ?
C27 C15 C20 N1 -178.4(4) . . . . ?
C27 C15 C31 N100 -90.2(6) . . . . ?
C27 C24 C38 O6 -177.7(4) . . . . ?
C27 C24 C38 C26 1.9(7) . . . . ?
C28 O4 C42 O3 6.7(7) . . . . ?
C28 O4 C42 C21 -173.1(4) . . . . ?
C29 O1 C30 O2 2.3(7) . . . . ?
C29 O1 C30 C19 -178.8(4) . . . . ?
C30 C19 C26 C38 -177.1(4) . . . . ?
C31 N100 C7 S1 -154.2(4) . . . . ?
C31 N100 C9 S2 154.5(4) . . . . ?
C31 C15 C20 C16 176.4(4) . . . . ?
C31 C15 C20 N1 -1.2(6) . . . . ?
C31 C15 C27 N2 1.0(6) . . . . ?
C31 C15 C27 C24 -176.7(4) . . . . ?
C32 O5 C17A C20A -179.6(14) . . . . ?
C32 O5 C17B C20B 165.0(13) . . . . ?
C32 C16 C20 C15 -177.1(4) . . . . ?
C32 C16 C20 N1 0.3(7) . . . . ?
C32 C16 C23 C24 177.1(4) . . . . ?
C36 O6 C38 C24 175.5(4) . . . . ?
C36 O6 C38 C26 -4.1(7) . . . . ?
C38 O6 C36 C39 -168.6(4) . . . . ?
C38 C24 C27 N2 -0.3(7) . . . . ?
C38 C24 C27 C15 177.4(4) . . . . ?
C41 C21 C42 O4 -8.8(6) . . . . ?
C41 C21 C42 O3 171.4(5) . . . . ?
C42 C21 C41 C32 176.2(4) . . . . ?
C17A O5 C32 C16 179.2(16) . . . . ?
C17A O5 C32 C41 -2.1(17) . . . . ?
C17B O5 C32 C16 -171.7(14) . . . . ?
C17B O5 C32 C41 7.0(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/Hexane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q3pn2afe_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2031551'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2020-09-14 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        q3pn2afe
_chemical_formula_moiety         'C104 H102 Fe2 N19 O23 S2, 3(C H Cl3)'
_chemical_formula_sum            'C107 H105 Cl9 Fe2 N19 O23 S2'
_chemical_formula_weight         2519.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   42.379(9)
_cell_length_b                   22.277(5)
_cell_length_c                   31.801(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.36(3)
_cell_angle_gamma                90
_cell_volume                     29704(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    46092
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      47.238
_cell_measurement_theta_min      2.246
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.826
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10408
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46092
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        47.238
_diffrn_reflns_theta_max         47.238
_diffrn_reflns_theta_min         2.246
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku MM07'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6926
_reflns_number_total             13285
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.591
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1474
_refine_ls_number_reflns         13285
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.1284
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_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          0.3409
_refine_ls_wR_factor_ref         0.3765
_refine_special_details          SQUEEZE
_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
 C04O-C041
 1.54 with sigma of 0.02
 C041-C03M
 1.54 with sigma of 0.02
 C04O-C04F
 2.6 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C04O, C04F, C041, C03M, O008
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C03E(H03H), C03F(H03I), C03Y(H1AA), C040(H040), C041(H041), C048(H048),
 C04A(H04L), C04G(H04Y), C04K(H6AA), C04P(H7AA)
4.b Secondary CH2 refined with riding coordinates:
 C01S(H01B,H01C), C030(H03A,H03B), C036(H03C,H03D), C03C(H03F,H03G), C03J(H03M,
 H03N), C03M(H03P,H03Q), C03U(H03X,H03Y), C03V(H03Z,H), C03W(H03,HA), C042(H04A,
 H04B)
4.c Aromatic/amide H refined with riding coordinates:
 N00R(H00R), N012(H012), N013(H013), N019(H019), N01A(H01A), N01K(H01K),
 C01P(H01P), C020(H020), C027(H027), C02M(H02M), C02N(H02N), C02S(H02S),
 C031(H031), C033(H033), C037(H037), C038(H038), C039(H039), C03B(H03E),
 C03G(H03J), C03H(H03K), C03I(H03L), C03L(H03O), C03O(H03R), C03P(H03S),
 C03Q(H03T), C03R(H03U), C03S(H03V), C03T(H03W), C03X(H0AA), C03Z(H2AA)
4.d Idealised Me refined as rotating group:
 C02X(H02A,H02B,H02C), C044(H04C,H04D,H04E), C045(H04F,H04G,H04H), C047(H04I,
 H04J,H04K), C04B(H04M,H04N,H04O), C04C(H04P,H04Q,H04R), C04D(H04S,H04T,H04U),
 C04F(H04V,H04W,H04X), C04I(H04Z,HB,HC), C04J(H04,HD,HE), C04L(H3AA,HF,HG),
 C04M(H4AA,HH,HI), C04O(H5AA,HJ,HK), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.47048(5) 0.36208(9) 0.45504(6) 0.1321(8) Uani 1 1 d . . . . .
Fe02 Fe 0.52675(5) 0.38451(9) 0.44454(6) 0.1288(7) Uani 1 1 d . . . . .
S03 S 0.51372(8) 0.31279(13) 0.48880(9) 0.1304(11) Uani 1 1 d . . . . .
S04 S 0.49070(7) 0.33870(13) 0.39499(9) 0.1253(10) Uani 1 1 d . . . . .
Cl05 Cl 0.47171(10) 0.09806(18) 0.37011(12) 0.1858(15) Uani 1 1 d . . . . .
Cl06 Cl 0.43312(10) 0.12948(18) 0.43490(12) 0.1849(15) Uani 1 1 d . . . . .
Cl07 Cl 0.48723(10) 0.0521(2) 0.45401(14) 0.2031(17) Uani 1 1 d . . . . .
O008 O 0.54831(19) 0.0278(4) 0.2753(2) 0.135(2) Uani 1 1 d . U . . .
O009 O 0.5731(2) 0.0528(4) 0.5642(3) 0.139(3) Uani 1 1 d . . . . .
O00A O 0.56243(17) -0.0506(4) 0.4189(2) 0.130(2) Uani 1 1 d . . . . .
O00B O 0.53025(19) 0.2414(4) 0.2155(3) 0.132(3) Uani 1 1 d . . . . .
O00C O 0.5646(2) 0.1491(5) 0.5449(2) 0.142(3) Uani 1 1 d . . . . .
O00D O 0.52815(18) 0.5560(4) 0.1915(3) 0.132(2) Uani 1 1 d . . . . .
Cl00 Cl 0.5911(2) 0.2485(3) 0.7353(3) 0.319(3) Uani 1 1 d . . . . .
N00F N 0.5483(2) 0.2018(4) 0.3243(4) 0.113(3) Uani 1 1 d . . . . .
O00G O 0.5158(2) 0.4902(4) 0.3894(3) 0.153(3) Uani 1 1 d . . . . .
O00H O 0.4187(3) 0.2725(5) 0.4525(4) 0.160(4) Uani 1 1 d . . . . .
O00I O 0.6409(2) 0.0026(5) 0.4048(3) 0.155(3) Uani 1 1 d . . . . .
O00J O 0.6382(2) 0.1278(4) 0.5364(3) 0.157(3) Uani 1 1 d . . . . .
O00K O 0.5687(2) 0.6474(5) 0.3383(2) 0.152(3) Uani 1 1 d . . . . .
N00M N 0.5194(3) 0.2302(4) 0.4231(4) 0.127(3) Uani 1 1 d . . . . .
N00N N 0.5627(2) 0.1235(5) 0.4649(4) 0.119(3) Uani 1 1 d . . . . .
O00O O 0.6199(2) 0.3068(4) 0.2997(3) 0.151(3) Uani 1 1 d . . . . .
O00P O 0.7037(2) 0.2433(6) 0.4201(3) 0.166(4) Uani 1 1 d . . . . .
N00Q N 0.5511(2) 0.3998(6) 0.2928(3) 0.118(3) Uani 1 1 d . . . . .
N00R N 0.54416(19) 0.2995(5) 0.2750(3) 0.118(3) Uani 1 1 d . . . . .
H00R H 0.549064 0.295405 0.302055 0.142 Uiso 1 1 calc R . . . .
N00T N 0.5582(2) 0.4953(7) 0.3148(3) 0.127(3) Uani 1 1 d . . . . .
N00U N 0.7062(2) 0.1900(8) 0.4300(6) 0.142(4) Uani 1 1 d . . . . .
O00V O 0.6504(2) 0.4690(4) 0.6168(3) 0.168(4) Uani 1 1 d . . . . .
O00W O 0.4679(2) 0.4165(5) 0.5387(3) 0.165(4) Uani 1 1 d . . . . .
N00X N 0.6542(2) 0.3774(7) 0.3968(4) 0.131(3) Uani 1 1 d . . . . .
O00Y O 0.4338(3) 0.4584(4) 0.4059(3) 0.152(3) Uani 1 1 d . . . . .
Cl3 Cl 0.6735(2) 0.0679(4) 0.6255(3) 0.354(4) Uani 1 1 d . . . . .
O010 O 0.6511(2) 0.6770(5) 0.5462(3) 0.149(3) Uani 1 1 d . . . . .
N011 N 0.6291(2) 0.3150(8) 0.5397(4) 0.137(4) Uani 1 1 d . . . . .
N012 N 0.6330(2) 0.2672(7) 0.3640(4) 0.133(3) Uani 1 1 d . . . . .
H012 H 0.634911 0.276231 0.390552 0.160 Uiso 1 1 calc R . . . .
N013 N 0.6271(2) 0.4130(8) 0.5613(3) 0.147(3) Uani 1 1 d . . . . .
H013 H 0.614053 0.418279 0.538240 0.176 Uiso 1 1 calc R . . . .
O014 O 0.6989(2) 0.4201(5) 0.5437(3) 0.162(3) Uani 1 1 d . . . . .
N015 N 0.7035(3) 0.2798(8) 0.5008(5) 0.146(5) Uani 1 1 d . . . . .
N016 N 0.6162(2) 0.5078(5) 0.5125(5) 0.138(3) Uani 1 1 d . . . . .
O017 O 0.5912(3) 0.3536(4) 0.4309(3) 0.169(4) Uani 1 1 d . . . . .
N018 N 0.5976(3) 0.5402(5) 0.4458(5) 0.134(3) Uani 1 1 d . . . . .
N019 N 0.6833(3) 0.3844(6) 0.4760(5) 0.139(3) Uani 1 1 d . . . . .
H019 H 0.678041 0.351657 0.462442 0.167 Uiso 1 1 calc R . . . .
N01A N 0.5789(3) 0.5644(5) 0.3780(4) 0.141(3) Uani 1 1 d . . . . .
H01A H 0.576210 0.526096 0.377235 0.169 Uiso 1 1 calc R . . . .
O01B O 0.7051(3) 0.1476(6) 0.4065(4) 0.184(4) Uani 1 1 d . . . . .
O01C O 0.6398(2) 0.5279(5) 0.3194(4) 0.170(3) Uani 1 1 d . . . . .
C01D C 0.5517(2) 0.1501(6) 0.3486(4) 0.097(3) Uani 1 1 d . . . . .
O01E O 0.5437(2) 0.4629(4) 0.5195(3) 0.167(4) Uani 1 1 d . . . . .
C01F C 0.5583(2) 0.1116(6) 0.4217(5) 0.104(3) Uani 1 1 d . . . . .
N01G N 0.5564(3) 0.1598(6) 0.3944(5) 0.163(4) Uani 1 1 d . . . . .
C01H C 0.5434(2) 0.1918(5) 0.2826(5) 0.101(3) Uani 1 1 d . . . . .
C01I C 0.5469(3) 0.0872(7) 0.2862(4) 0.117(4) Uani 1 1 d . . . . .
C01J C 0.5595(2) 0.0530(6) 0.4063(5) 0.100(3) Uani 1 1 d . . . . .
N01K N 0.6326(2) 0.2255(7) 0.5098(4) 0.137(3) Uani 1 1 d . . . . .
H01K H 0.628531 0.245215 0.486435 0.165 Uiso 1 1 calc R . . . .
C01L C 0.5519(2) 0.0922(6) 0.3340(4) 0.107(3) Uani 1 1 d . . . . .
Cl01 Cl 0.5902(3) 0.1872(4) 0.8114(3) 0.429(7) Uani 1 1 d . . . . .
N01N N 0.6348(2) 0.1836(5) 0.4303(6) 0.134(3) Uani 1 1 d . . . . .
C01O C 0.5687(3) 0.0909(7) 0.5390(5) 0.117(4) Uani 1 1 d . . . . .
C01P C 0.5429(3) 0.1360(6) 0.2633(4) 0.127(4) Uani 1 1 d . . . . .
H01P H 0.539572 0.133246 0.233763 0.153 Uiso 1 1 calc R . . . .
O01Q O 0.7356(3) 0.2263(6) 0.6231(5) 0.195(4) Uani 1 1 d . . . . .
C01R C 0.6624(3) 0.4321(10) 0.4102(6) 0.137(5) Uani 1 1 d . . . . .
C01S C 0.5144(3) 0.2363(5) 0.4674(4) 0.124(3) Uani 1 1 d . . . . .
H01B H 0.531066 0.214057 0.484934 0.148 Uiso 1 1 calc R . . . .
H01C H 0.494257 0.217140 0.470502 0.148 Uiso 1 1 calc R . . . .
C01T C 0.4386(5) 0.3052(9) 0.4535(5) 0.162(7) Uani 1 1 d . . . . .
C01U C 0.5435(2) 0.3598(7) 0.2632(5) 0.116(3) Uani 1 1 d . . . . .
C01V C 0.5211(3) 0.4471(6) 0.4091(5) 0.151(5) Uani 1 1 d . . . . .
C01W C 0.6135(3) 0.5565(10) 0.4865(5) 0.128(4) Uani 1 1 d . . . . .
C01X C 0.5370(3) 0.5398(9) 0.2310(6) 0.131(4) Uani 1 1 d . . . . .
C01Y C 0.6333(4) 0.5194(8) 0.5539(5) 0.132(4) Uani 1 1 d . . . . .
C01Z C 0.5386(3) 0.4766(9) 0.2393(5) 0.131(4) Uani 1 1 d . . . . .
C020 C 0.5548(3) 0.0441(5) 0.3604(4) 0.115(3) Uani 1 1 d . . . . .
H020 H 0.553798 0.005485 0.349228 0.137 Uiso 1 1 calc R . . . .
C021 C 0.5647(3) 0.0800(8) 0.4892(5) 0.114(3) Uani 1 1 d . . . . .
C022 C 0.7119(3) 0.2233(12) 0.5077(6) 0.151(5) Uani 1 1 d . . . . .
C023 C 0.5391(3) 0.2450(6) 0.2551(6) 0.118(4) Uani 1 1 d . . . . .
C024 C 0.5686(3) 0.5909(7) 0.3425(6) 0.139(5) Uani 1 1 d . . . . .
C025 C 0.5630(5) 0.3674(6) 0.4353(5) 0.158(6) Uani 1 1 d . . . . .
C026 C 0.5624(2) 0.0057(7) 0.4330(6) 0.122(4) Uani 1 1 d . . . . .
C027 C 0.5670(3) 0.0201(7) 0.4789(5) 0.126(4) Uani 1 1 d . . . . .
H027 H 0.571095 -0.009483 0.499588 0.152 Uiso 1 1 calc R . . . .
Cl02 Cl 0.6316(2) -0.0245(5) 0.6336(3) 0.397(5) Uani 1 1 d . . . . .
C029 C 0.6340(3) 0.2568(10) 0.5466(6) 0.129(4) Uani 1 1 d . . . . .
C02A C 0.6575(3) 0.4847(8) 0.3862(6) 0.131(4) Uani 1 1 d . . . . .
C02B C 0.6397(3) 0.3733(7) 0.3561(5) 0.125(4) Uani 1 1 d . . . . .
C02C C 0.5936(3) 0.5854(10) 0.4174(6) 0.134(5) Uani 1 1 d . . . . .
C02D C 0.6377(4) 0.4652(8) 0.5797(6) 0.133(4) Uani 1 1 d . . . . .
C02E C 0.6311(3) 0.3134(8) 0.3375(6) 0.133(5) Uani 1 1 d . . . . .
C02F C 0.6776(3) 0.4378(9) 0.4533(7) 0.137(6) Uani 1 1 d . . . . .
C02G C 0.6325(3) 0.2076(9) 0.3549(5) 0.128(4) Uani 1 1 d . . . . .
C02H C 0.5493(3) 0.4576(7) 0.2817(5) 0.117(4) Uani 1 1 d . . . . .
C02I C 0.6374(3) 0.1645(10) 0.5070(5) 0.129(4) Uani 1 1 d . . . . .
C02J C 0.6967(4) 0.3790(10) 0.5185(7) 0.149(5) Uani 1 1 d . . . . .
C02K C 0.7046(3) 0.3195(10) 0.5285(6) 0.127(5) Uani 1 1 d . . . . .
C02L C 0.6379(3) 0.0620(7) 0.4143(7) 0.138(4) Uani 1 1 d . . . . .
C02M C 0.5309(3) 0.4327(8) 0.2079(5) 0.134(4) Uani 1 1 d . . . . .
H02M H 0.524661 0.444150 0.179801 0.161 Uiso 1 1 calc R . . . .
C02N C 0.5324(3) 0.3739(6) 0.2182(4) 0.121(4) Uani 1 1 d . . . . .
H02N H 0.526765 0.344074 0.198102 0.146 Uiso 1 1 calc R . . . .
C02O C 0.4471(4) 0.4207(6) 0.4238(5) 0.141(5) Uani 1 1 d . . . . .
Cl4 Cl 0.5375(3) 0.2303(4) 0.7658(4) 0.413(6) Uani 1 1 d . . . . .
C02Q C 0.6366(3) 0.1432(9) 0.4599(6) 0.131(4) Uani 1 1 d . . . . .
C02R C 0.4684(3) 0.3965(6) 0.5055(5) 0.139(4) Uani 1 1 d . . . . .
C02S C 0.6387(3) 0.0820(9) 0.4557(5) 0.135(4) Uani 1 1 d . . . . .
H02S H 0.640564 0.056013 0.478823 0.163 Uiso 1 1 calc R . . . .
C02T C 0.7253(3) 0.2017(12) 0.5531(8) 0.151(5) Uani 1 1 d . . . . .
C02U C 0.6327(2) 0.1656(9) 0.3879(7) 0.127(4) Uani 1 1 d . . . . .
C02V C 0.5575(3) 0.5520(8) 0.3049(5) 0.129(4) Uani 1 1 d . . . . .
C02W C 0.6227(3) 0.6153(9) 0.4956(6) 0.130(4) Uani 1 1 d . . . . .
C02X C 0.5679(4) 0.1654(6) 0.5897(4) 0.174(5) Uani 1 1 d . . . . .
H02A H 0.562746 0.207151 0.592215 0.261 Uiso 1 1 calc GR . . . .
H02B H 0.589396 0.158407 0.602815 0.261 Uiso 1 1 calc GR . . . .
H02C H 0.553562 0.141532 0.603494 0.261 Uiso 1 1 calc GR . . . .
C02Y C 0.6426(3) 0.4753(9) 0.3405(6) 0.136(5) Uani 1 1 d . . . . .
C02Z C 0.6324(3) 0.3521(9) 0.5709(7) 0.131(4) Uani 1 1 d . . . . .
C030 C 0.4951(3) 0.2570(5) 0.3927(4) 0.118(3) Uani 1 1 d . . . . .
H03A H 0.474814 0.238985 0.396246 0.142 Uiso 1 1 calc R . . . .
H03B H 0.499383 0.246541 0.364454 0.142 Uiso 1 1 calc R . . . .
C031 C 0.6026(4) 0.6466(7) 0.4269(6) 0.144(5) Uani 1 1 d . . . . .
H031 H 0.598612 0.676722 0.406604 0.172 Uiso 1 1 calc R . . . .
C032 C 0.5381(3) 0.4299(7) 0.4908(5) 0.139(5) Uani 1 1 d . . . . .
C033 C 0.6432(3) 0.2349(7) 0.5881(6) 0.142(4) Uani 1 1 d . . . . .
H033 H 0.647259 0.194394 0.593349 0.171 Uiso 1 1 calc R . . . .
Cl03 Cl 0.6596(4) -0.0224(5) 0.5628(4) 0.535(13) Uani 1 1 d . . . . .
C036 C 0.5524(3) 0.2256(5) 0.4143(4) 0.124(4) Uani 1 1 d . . . . .
H03C H 0.567229 0.230580 0.440324 0.148 Uiso 1 1 calc R . . . .
H03D H 0.556648 0.256456 0.394349 0.148 Uiso 1 1 calc R . . . .
C037 C 0.6305(3) 0.1196(10) 0.3062(5) 0.143(4) Uani 1 1 d . . . . .
H037 H 0.629999 0.105406 0.278656 0.172 Uiso 1 1 calc R . . . .
C038 C 0.5442(3) 0.5766(6) 0.2646(6) 0.140(4) Uani 1 1 d . . . . .
H038 H 0.540511 0.617695 0.261626 0.168 Uiso 1 1 calc R . . . .
C039 C 0.6420(3) 0.3366(10) 0.6132(5) 0.148(5) Uani 1 1 d . . . . .
H039 H 0.645565 0.364749 0.635019 0.178 Uiso 1 1 calc R . . . .
C03A C 0.7151(3) 0.1765(11) 0.4783(7) 0.150(5) Uani 1 1 d . . . . .
C03B C 0.6839(3) 0.4916(10) 0.4687(5) 0.160(6) Uani 1 1 d . . . . .
H03E H 0.691724 0.493902 0.497522 0.192 Uiso 1 1 calc R . . . .
C03C C 0.6311(3) 0.5220(6) 0.2733(6) 0.151(5) Uani 1 1 d . . . . .
H03F H 0.609518 0.507029 0.266156 0.181 Uiso 1 1 calc R . . . .
H03G H 0.645599 0.495004 0.261680 0.181 Uiso 1 1 calc R . . . .
C03D C 0.7244(4) 0.2486(16) 0.5812(6) 0.164(7) Uani 1 1 d . . . . .
C03E C 0.5537(4) -0.1550(5) 0.4198(4) 0.138(4) Uani 1 1 d . . . . .
H03H H 0.571090 -0.159337 0.402761 0.166 Uiso 1 1 calc R . . . .
C03F C 0.5209(4) 0.6282(6) 0.1339(5) 0.152(5) Uani 1 1 d . . . . .
H03I H 0.503086 0.602202 0.122358 0.182 Uiso 1 1 calc R . . . .
C03G C 0.6172(4) 0.6587(8) 0.4670(7) 0.146(5) Uani 1 1 d . . . . .
H03J H 0.623445 0.697746 0.474426 0.175 Uiso 1 1 calc R . . . .
C03H C 0.6290(3) 0.1835(9) 0.3131(5) 0.139(4) Uani 1 1 d . . . . .
H03K H 0.625626 0.209221 0.289852 0.167 Uiso 1 1 calc R . . . .
C03I C 0.6431(3) 0.5753(8) 0.5643(5) 0.134(4) Uani 1 1 d . . . . .
H03L H 0.652565 0.581580 0.592157 0.161 Uiso 1 1 calc R . . . .
C03J C 0.5601(3) -0.1009(5) 0.4464(4) 0.145(4) Uani 1 1 d . . . . .
H03M H 0.542951 -0.094551 0.463022 0.174 Uiso 1 1 calc R . . . .
H03N H 0.579853 -0.105646 0.465708 0.174 Uiso 1 1 calc R . . . .
C03K C 0.6339(3) 0.1015(10) 0.3786(6) 0.143(5) Uani 1 1 d . . . . .
C03L C 0.6647(3) 0.5428(7) 0.4020(6) 0.148(5) Uani 1 1 d . . . . .
H03O H 0.659924 0.576674 0.385213 0.178 Uiso 1 1 calc R . . . .
C03M C 0.5455(3) 0.0179(4) 0.2312(4) 0.137(4) Uani 1 1 d D U . . .
H03P H 0.561638 0.040201 0.219140 0.164 Uiso 1 1 calc R . . . .
H03Q H 0.524620 0.030419 0.217269 0.164 Uiso 1 1 calc R . . . .
C03N C 0.6406(4) 0.6221(8) 0.5389(6) 0.128(4) Uani 1 1 d . . . . .
C03O C 0.6459(3) 0.2755(11) 0.6199(5) 0.155(5) Uani 1 1 d . . . . .
H03R H 0.650570 0.261743 0.647747 0.186 Uiso 1 1 calc R . . . .
C03P C 0.6801(3) 0.5476(9) 0.4459(7) 0.170(6) Uani 1 1 d . . . . .
H03S H 0.687016 0.584055 0.458283 0.205 Uiso 1 1 calc R . . . .
C03Q C 0.7253(4) 0.1187(10) 0.4883(7) 0.153(5) Uani 1 1 d . . . . .
H03T H 0.725976 0.090584 0.466803 0.183 Uiso 1 1 calc R . . . .
C03R C 0.7161(4) 0.3061(11) 0.5739(7) 0.163(6) Uani 1 1 d . . . . .
H03U H 0.717410 0.334893 0.595284 0.195 Uiso 1 1 calc R . . . .
C03S C 0.6360(3) 0.4213(8) 0.3286(5) 0.155(6) Uani 1 1 d . . . . .
H03V H 0.628349 0.414195 0.300093 0.186 Uiso 1 1 calc R . . . .
C03T C 0.6324(4) 0.0820(9) 0.3367(7) 0.185(7) Uani 1 1 d . . . . .
H03W H 0.632903 0.041088 0.330880 0.222 Uiso 1 1 calc R . . . .
C03U C 0.6670(4) 0.6900(7) 0.5884(5) 0.159(5) Uani 1 1 d . . . . .
H03X H 0.684067 0.661401 0.596359 0.190 Uiso 1 1 calc R . . . .
H03Y H 0.651998 0.686745 0.608653 0.190 Uiso 1 1 calc R . . . .
C03V C 0.5265(3) 0.6192(6) 0.1834(4) 0.132(4) Uani 1 1 d . . . . .
H03Z H 0.546193 0.638439 0.195836 0.158 Uiso 1 1 calc R . . . .
H H 0.509059 0.636784 0.195886 0.158 Uiso 1 1 calc R . . . .
C03W C 0.6456(3) -0.0407(8) 0.4378(5) 0.169(5) Uani 1 1 d . . . . .
H03 H 0.628781 -0.038355 0.455323 0.202 Uiso 1 1 calc R . . . .
HA H 0.665954 -0.034303 0.455574 0.202 Uiso 1 1 calc R . . . .
C03X C 0.7351(5) 0.1436(13) 0.5603(10) 0.191(9) Uani 1 1 d . . . . .
H0AA H 0.742652 0.132549 0.588113 0.229 Uiso 1 1 calc R . . . .
C03Y C 0.6810(4) 0.7557(8) 0.5891(6) 0.190(6) Uani 1 1 d . . . . .
H1AA H 0.694965 0.758045 0.567231 0.228 Uiso 1 1 calc R . . . .
C03Z C 0.7347(4) 0.1027(12) 0.5309(11) 0.189(8) Uani 1 1 d . . . . .
H2AA H 0.740574 0.063389 0.538127 0.227 Uiso 1 1 calc R . . . .
C040 C 0.4565(4) 0.0723(6) 0.4139(4) 0.165(5) Uani 1 1 d . . . . .
H040 H 0.443019 0.037235 0.405832 0.198 Uiso 1 1 calc R . . . .
C041 C 0.5500(5) -0.0497(6) 0.2256(5) 0.232(9) Uani 1 1 d D U . . .
H041 H 0.535305 -0.074701 0.239166 0.278 Uiso 1 1 calc R . . . .
C042 C 0.7412(4) 0.2691(10) 0.6552(7) 0.217(8) Uani 1 1 d . . . . .
H04A H 0.721007 0.284306 0.661665 0.260 Uiso 1 1 calc R . . . .
H04B H 0.753007 0.302417 0.645568 0.260 Uiso 1 1 calc R . . . .
C044 C 0.5096(3) 0.6937(6) 0.1264(4) 0.163(5) Uani 1 1 d . . . . .
H04C H 0.490036 0.699410 0.137665 0.244 Uiso 1 1 calc GR . . . .
H04D H 0.506266 0.701984 0.096436 0.244 Uiso 1 1 calc GR . . . .
H04E H 0.525576 0.720428 0.140365 0.244 Uiso 1 1 calc GR . . . .
C045 C 0.5482(4) 0.6103(6) 0.1139(5) 0.182(6) Uani 1 1 d . . . . .
H04F H 0.565698 0.637143 0.122549 0.273 Uiso 1 1 calc GR . . . .
H04G H 0.542632 0.611912 0.083543 0.273 Uiso 1 1 calc GR . . . .
H04H H 0.554388 0.570129 0.122333 0.273 Uiso 1 1 calc GR . . . .
C047 C 0.5231(4) -0.1499(6) 0.3900(6) 0.217(8) Uani 1 1 d . . . . .
H04I H 0.505511 -0.151033 0.405929 0.325 Uiso 1 1 calc GR . . . .
H04J H 0.521369 -0.182748 0.370281 0.325 Uiso 1 1 calc GR . . . .
H04K H 0.522768 -0.112684 0.374766 0.325 Uiso 1 1 calc GR . . . .
C048 C 0.6340(5) 0.5854(8) 0.2568(6) 0.191(7) Uani 1 1 d . . . . .
H048 H 0.620791 0.611919 0.271594 0.229 Uiso 1 1 calc R . . . .
C04A C 0.6451(6) -0.1060(7) 0.4139(7) 0.218(7) Uani 1 1 d . . . . .
H04L H 0.625242 -0.112930 0.394557 0.261 Uiso 1 1 calc R . . . .
C04B C 0.5534(4) -0.2107(6) 0.4472(5) 0.177(5) Uani 1 1 d . . . . .
H04M H 0.572598 -0.212186 0.467316 0.265 Uiso 1 1 calc GR . . . .
H04N H 0.552072 -0.245725 0.429489 0.265 Uiso 1 1 calc GR . . . .
H04O H 0.535273 -0.209289 0.462124 0.265 Uiso 1 1 calc GR . . . .
C04C C 0.6195(4) 0.5818(7) 0.2116(6) 0.211(7) Uani 1 1 d . . . . .
H04P H 0.623641 0.542990 0.200525 0.316 Uiso 1 1 calc GR . . . .
H04Q H 0.628693 0.612222 0.195699 0.316 Uiso 1 1 calc GR . . . .
H04R H 0.596942 0.588042 0.209314 0.316 Uiso 1 1 calc GR . . . .
C04D C 0.6544(5) 0.7991(7) 0.5777(7) 0.238(9) Uani 1 1 d . . . . .
H04S H 0.646809 0.796267 0.547797 0.356 Uiso 1 1 calc GR . . . .
H04T H 0.661975 0.839089 0.584358 0.356 Uiso 1 1 calc GR . . . .
H04U H 0.637373 0.789937 0.593463 0.356 Uiso 1 1 calc GR . . . .
C04F C 0.5481(5) -0.0600(7) 0.1767(5) 0.260(10) Uani 1 1 d D U . . .
H04V H 0.531152 -0.036208 0.161855 0.389 Uiso 1 1 calc GR . . . .
H04W H 0.544048 -0.101705 0.170341 0.389 Uiso 1 1 calc GR . . . .
H04X H 0.567949 -0.048564 0.167813 0.389 Uiso 1 1 calc GR . . . .
C04G C 0.7602(5) 0.2418(10) 0.6953(6) 0.220(8) Uani 1 1 d . . . . .
H04Y H 0.748712 0.206303 0.703297 0.264 Uiso 1 1 calc R . . . .
C04I C 0.7020(5) 0.7635(7) 0.6330(6) 0.222(7) Uani 1 1 d . . . . .
H04Z H 0.689033 0.759407 0.655213 0.334 Uiso 1 1 calc GR . . . .
HB H 0.711645 0.802644 0.634616 0.334 Uiso 1 1 calc GR . . . .
HC H 0.718405 0.733436 0.636422 0.334 Uiso 1 1 calc GR . . . .
C04J C 0.6669(5) 0.6109(8) 0.2611(6) 0.261(10) Uani 1 1 d . . . . .
H04 H 0.676175 0.610765 0.290547 0.391 Uiso 1 1 calc GR . . . .
HD H 0.665989 0.651285 0.250572 0.391 Uiso 1 1 calc GR . . . .
HE H 0.679765 0.586903 0.245108 0.391 Uiso 1 1 calc GR . . . .
C04K C 0.5814(9) 0.2452(11) 0.7847(8) 0.315(15) Uani 1 1 d . . . . .
H6AA H 0.585486 0.282473 0.800884 0.378 Uiso 1 1 calc R . . . .
C04L C 0.7934(4) 0.2218(12) 0.6863(6) 0.287(12) Uani 1 1 d . . . . .
H3AA H 0.802811 0.195457 0.708505 0.430 Uiso 1 1 calc GR . . . .
HF H 0.806707 0.256414 0.685170 0.430 Uiso 1 1 calc GR . . . .
HG H 0.791231 0.201085 0.659555 0.430 Uiso 1 1 calc GR . . . .
C04M C 0.6501(5) -0.1533(8) 0.4531(7) 0.257(9) Uani 1 1 d . . . . .
H4AA H 0.667205 -0.139819 0.474176 0.386 Uiso 1 1 calc GR . . . .
HH H 0.655325 -0.192073 0.442807 0.386 Uiso 1 1 calc GR . . . .
HI H 0.630854 -0.156132 0.465547 0.386 Uiso 1 1 calc GR . . . .
C04O C 0.5871(5) -0.0595(9) 0.2441(6) 0.302(12) Uani 1 1 d D U . . .
H5AA H 0.598760 -0.068059 0.221133 0.453 Uiso 1 1 calc GR . . . .
HJ H 0.589147 -0.092453 0.263739 0.453 Uiso 1 1 calc GR . . . .
HK H 0.595394 -0.023687 0.258484 0.453 Uiso 1 1 calc GR . . . .
C04P C 0.6442(6) 0.0251(14) 0.5982(12) 0.37(2) Uani 1 1 d . . . . .
H7AA H 0.626645 0.049592 0.583984 0.445 Uiso 1 1 calc R . . . .
C4 C 0.6732(7) -0.1097(9) 0.3926(9) 0.297(13) Uani 1 1 d . . . . .
H4A H 0.668819 -0.090839 0.365257 0.445 Uiso 1 1 calc GR . . . .
H4B H 0.678627 -0.151028 0.389184 0.445 Uiso 1 1 calc GR . . . .
H4C H 0.690714 -0.089547 0.409449 0.445 Uiso 1 1 calc GR . . . .
C8 C 0.7616(7) 0.2880(15) 0.7315(8) 0.345(16) Uani 1 1 d . . . . .
H8A H 0.782655 0.305024 0.736827 0.518 Uiso 1 1 calc GR . . . .
H8B H 0.756853 0.268565 0.756737 0.518 Uiso 1 1 calc GR . . . .
H8C H 0.746357 0.319223 0.723410 0.518 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
Fe01 Fe02 2.506(3) . ?
Fe01 S03 2.268(4) . ?
Fe01 S04 2.265(3) . ?
Fe01 C01T 1.85(2) . ?
Fe01 C02O 1.842(18) . ?
Fe01 C02R 1.791(18) . ?
Fe02 S03 2.250(4) . ?
Fe02 S04 2.271(4) . ?
Fe02 C01V 1.787(16) . ?
Fe02 C025 1.65(2) . ?
Fe02 C032 1.791(18) . ?
S03 C01S 1.837(11) . ?
S04 C030 1.832(11) . ?
Cl05 C040 1.715(13) . ?
Cl06 C040 1.801(13) . ?
Cl07 C040 1.745(14) . ?
O008 C01I 1.372(13) . ?
O008 C03M 1.406(11) . ?
O009 C01O 1.164(13) . ?
O00A C026 1.331(14) . ?
O00A C03J 1.432(12) . ?
O00B C023 1.264(14) . ?
O00C C01O 1.326(13) . ?
O00C C02X 1.457(12) . ?
O00D C01X 1.308(14) . ?
O00D C03V 1.430(12) . ?
Cl00 C04K 1.68(2) . ?
N00F C01D 1.382(12) . ?
N00F C01H 1.331(12) . ?
O00G C01V 1.151(13) . ?
O00H C01T 1.112(18) . ?
O00I C02L 1.369(14) . ?
O00I C03W 1.417(14) . ?
O00J C02I 1.238(16) . ?
O00K C024 1.265(13) . ?
N00M C01S 1.463(13) . ?
N00M C030 1.436(12) . ?
N00M C036 1.469(13) . ?
N00N C01F 1.386(13) . ?
N00N C021 1.235(13) . ?
O00O C02E 1.235(15) . ?
O00P N00U 1.231(13) . ?
N00Q C01U 1.302(14) . ?
N00Q C02H 1.335(13) . ?
N00R C01U 1.394(13) . ?
N00R C023 1.371(13) . ?
N00T C02H 1.356(14) . ?
N00T C02V 1.302(15) . ?
N00U O01B 1.200(13) . ?
N00U C03A 1.56(2) . ?
O00V C02D 1.226(16) . ?
O00W C02R 1.149(14) . ?
N00X C01R 1.319(16) . ?
N00X C02B 1.354(14) . ?
O00Y C02O 1.117(14) . ?
Cl3 C04P 1.70(2) . ?
O010 C03N 1.312(15) . ?
O010 C03U 1.440(14) . ?
N011 C029 1.327(16) . ?
N011 C02Z 1.284(16) . ?
N012 C02E 1.324(15) . ?
N012 C02G 1.359(16) . ?
N013 C02D 1.349(16) . ?
N013 C02Z 1.402(17) . ?
O014 C02J 1.209(16) . ?
N015 C022 1.32(2) . ?
N015 C02K 1.244(16) . ?
N016 C01W 1.356(15) . ?
N016 C01Y 1.431(15) . ?
O017 C025 1.261(18) . ?
N018 C01W 1.417(16) . ?
N018 C02C 1.347(15) . ?
N019 C02F 1.394(18) . ?
N019 C02J 1.395(18) . ?
N01A C024 1.295(16) . ?
N01A C02C 1.394(16) . ?
O01C C02Y 1.348(16) . ?
O01C C03C 1.464(15) . ?
C01D N01G 1.458(14) . ?
C01D C01L 1.370(13) . ?
O01E C032 1.169(14) . ?
C01F N01G 1.376(14) . ?
C01F C01J 1.396(14) . ?
N01G C036 1.616(15) . ?
C01H C01P 1.387(14) . ?
C01H C023 1.468(16) . ?
C01I C01L 1.510(14) . ?
C01I C01P 1.306(14) . ?
C01J C020 1.459(13) . ?
C01J C026 1.348(14) . ?
N01K C029 1.356(15) . ?
N01K C02I 1.377(16) . ?
C01L C020 1.355(13) . ?
Cl01 C04K 1.56(3) . ?
N01N C02Q 1.299(15) . ?
N01N C02U 1.396(16) . ?
C01O C021 1.586(17) . ?
O01Q C03D 1.43(2) . ?
O01Q C042 1.39(2) . ?
C01R C02A 1.398(18) . ?
C01R C02F 1.434(19) . ?
C01U C02N 1.473(15) . ?
C01W C02W 1.385(18) . ?
C01X C01Z 1.432(17) . ?
C01X C038 1.346(17) . ?
C01Y C02D 1.456(18) . ?
C01Y C03I 1.338(17) . ?
C01Z C02H 1.424(16) . ?
C01Z C02M 1.402(16) . ?
C021 C027 1.381(15) . ?
C022 C02T 1.55(2) . ?
C022 C03A 1.42(2) . ?
C024 C02V 1.495(19) . ?
C026 C027 1.477(16) . ?
Cl02 C04P 1.72(2) . ?
C029 C033 1.407(17) . ?
C02A C02Y 1.512(17) . ?
C02A C03L 1.406(17) . ?
C02B C02E 1.485(18) . ?
C02B C03S 1.376(18) . ?
C02C C031 1.438(17) . ?
C02F C03B 1.306(18) . ?
C02G C02U 1.405(17) . ?
C02G C03H 1.422(17) . ?
C02I C02Q 1.566(18) . ?
C02J C02K 1.39(2) . ?
C02K C03R 1.49(2) . ?
C02L C02S 1.386(17) . ?
C02L C03K 1.425(19) . ?
C02M C02N 1.349(14) . ?
Cl4 C04K 1.90(3) . ?
C02Q C02S 1.374(16) . ?
C02T C03D 1.38(2) . ?
C02T C03X 1.37(2) . ?
C02U C03K 1.459(18) . ?
C02V C038 1.433(17) . ?
C02W C03G 1.324(17) . ?
C02W C03N 1.480(19) . ?
C02Y C03S 1.280(17) . ?
C02Z C039 1.391(17) . ?
C031 C03G 1.361(17) . ?
C033 C03O 1.350(17) . ?
Cl03 C04P 1.74(4) . ?
C037 C03H 1.442(16) . ?
C037 C03T 1.274(17) . ?
C039 C03O 1.383(17) . ?
C03A C03Q 1.379(19) . ?
C03B C03P 1.441(19) . ?
C03C C048 1.518(18) . ?
C03D C03R 1.34(2) . ?
C03E C03J 1.474(15) . ?
C03E C047 1.497(16) . ?
C03E C04B 1.516(15) . ?
C03F C03V 1.572(15) . ?
C03F C044 1.544(15) . ?
C03F C045 1.454(17) . ?
C03I C03N 1.312(17) . ?
C03K C03T 1.397(19) . ?
C03L C03P 1.456(17) . ?
C03M C041 1.531(12) . ?
C03Q C03Z 1.40(2) . ?
C03U C03Y 1.577(18) . ?
C03W C04A 1.64(2) . ?
C03X C03Z 1.30(2) . ?
C03Y C04D 1.488(19) . ?
C03Y C04I 1.554(19) . ?
C041 C04F 1.564(19) . ?
C041 C04O 1.611(16) . ?
C042 C04G 1.53(2) . ?
C048 C04C 1.478(19) . ?
C048 C04J 1.50(2) . ?
C04A C04M 1.62(2) . ?
C04A C4 1.46(2) . ?
C04G C04L 1.54(2) . ?
C04G C8 1.54(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
S03 Fe01 Fe02 55.98(10) . . ?
S04 Fe01 Fe02 56.59(10) . . ?
S04 Fe01 S03 84.79(13) . . ?
C01T Fe01 Fe02 147.1(5) . . ?
C01T Fe01 S03 102.5(6) . . ?
C01T Fe01 S04 100.6(5) . . ?
C02O Fe01 Fe02 103.6(4) . . ?
C02O Fe01 S03 159.0(4) . . ?
C02O Fe01 S04 87.0(4) . . ?
C02O Fe01 C01T 98.0(7) . . ?
C02R Fe01 Fe02 101.9(4) . . ?
C02R Fe01 S03 85.7(4) . . ?
C02R Fe01 S04 158.1(4) . . ?
C02R Fe01 C01T 100.7(6) . . ?
C02R Fe01 C02O 95.0(6) . . ?
S03 Fe02 Fe01 56.65(11) . . ?
S03 Fe02 S04 85.04(13) . . ?
S04 Fe02 Fe01 56.34(10) . . ?
C01V Fe02 Fe01 101.3(4) . . ?
C01V Fe02 S03 157.8(5) . . ?
C01V Fe02 S04 84.1(5) . . ?
C01V Fe02 C032 94.2(6) . . ?
C025 Fe02 Fe01 155.0(5) . . ?
C025 Fe02 S03 105.4(4) . . ?
C025 Fe02 S04 108.8(5) . . ?
C025 Fe02 C01V 96.4(6) . . ?
C025 Fe02 C032 97.5(7) . . ?
C032 Fe02 Fe01 98.7(4) . . ?
C032 Fe02 S03 87.0(4) . . ?
C032 Fe02 S04 153.7(4) . . ?
Fe02 S03 Fe01 67.36(12) . . ?
C01S S03 Fe01 109.2(4) . . ?
C01S S03 Fe02 114.2(4) . . ?
Fe01 S04 Fe02 67.07(11) . . ?
C030 S04 Fe01 108.4(4) . . ?
C030 S04 Fe02 114.3(4) . . ?
C01I O008 C03M 113.7(9) . . ?
C026 O00A C03J 121.9(10) . . ?
C01O O00C C02X 112.8(10) . . ?
C01X O00D C03V 116.3(11) . . ?
C01H N00F C01D 113.9(10) . . ?
C02L O00I C03W 120.1(13) . . ?
C030 N00M C01S 114.8(11) . . ?
C030 N00M C036 120.7(10) . . ?
C036 N00M C01S 117.7(10) . . ?
C021 N00N C01F 117.2(11) . . ?
C01U N00Q C02H 118.1(12) . . ?
C023 N00R C01U 137.2(12) . . ?
C02V N00T C02H 114.7(12) . . ?
O00P N00U C03A 116.0(16) . . ?
O01B N00U O00P 127.3(18) . . ?
O01B N00U C03A 116.3(16) . . ?
C01R N00X C02B 115.5(13) . . ?
C03N O010 C03U 116.9(12) . . ?
C02Z N011 C029 120.2(15) . . ?
C02E N012 C02G 128.7(14) . . ?
C02D N013 C02Z 135.0(14) . . ?
C02K N015 C022 125.5(17) . . ?
C01W N016 C01Y 113.8(13) . . ?
C02C N018 C01W 114.8(13) . . ?
C02F N019 C02J 126.3(15) . . ?
C024 N01A C02C 132.9(15) . . ?
C02Y O01C C03C 114.3(13) . . ?
N00F C01D N01G 114.9(12) . . ?
C01L C01D N00F 127.0(12) . . ?
C01L C01D N01G 118.1(11) . . ?
N00N C01F C01J 121.3(11) . . ?
N01G C01F N00N 117.6(13) . . ?
N01G C01F C01J 120.8(13) . . ?
C01D N01G C036 121.3(11) . . ?
C01F N01G C01D 120.1(12) . . ?
C01F N01G C036 117.5(12) . . ?
N00F C01H C01P 125.6(11) . . ?
N00F C01H C023 116.5(12) . . ?
C01P C01H C023 117.9(13) . . ?
O008 C01I C01L 108.8(12) . . ?
C01P C01I O008 132.0(12) . . ?
C01P C01I C01L 119.2(11) . . ?
C01F C01J C020 118.0(11) . . ?
C026 C01J C01F 121.0(14) . . ?
C026 C01J C020 120.8(13) . . ?
C029 N01K C02I 125.1(15) . . ?
C01D C01L C01I 113.8(12) . . ?
C020 C01L C01D 122.6(12) . . ?
C020 C01L C01I 123.5(12) . . ?
C02Q N01N C02U 119.4(13) . . ?
O009 C01O O00C 128.9(14) . . ?
O009 C01O C021 123.9(14) . . ?
O00C C01O C021 107.1(13) . . ?
C01I C01P C01H 120.4(12) . . ?
C042 O01Q C03D 116.3(18) . . ?
N00X C01R C02A 126.0(16) . . ?
N00X C01R C02F 116.7(18) . . ?
C02A C01R C02F 117.2(19) . . ?
N00M C01S S03 117.0(7) . . ?
O00H C01T Fe01 177.6(19) . . ?
N00Q C01U N00R 118.1(13) . . ?
N00Q C01U C02N 124.5(12) . . ?
N00R C01U C02N 117.3(14) . . ?
O00G C01V Fe02 172.9(13) . . ?
N016 C01W N018 109.8(19) . . ?
N016 C01W C02W 129.2(17) . . ?
C02W C01W N018 121.0(15) . . ?
O00D C01X C01Z 116.6(15) . . ?
O00D C01X C038 126.4(16) . . ?
C038 C01X C01Z 117.0(15) . . ?
N016 C01Y C02D 112.1(17) . . ?
C03I C01Y N016 119.4(13) . . ?
C03I C01Y C02D 128.5(17) . . ?
C02H C01Z C01X 117.9(16) . . ?
C02M C01Z C01X 123.7(15) . . ?
C02M C01Z C02H 118.4(16) . . ?
C01L C020 C01J 120.0(10) . . ?
N00N C021 C01O 119.4(15) . . ?
N00N C021 C027 127.7(13) . . ?
C027 C021 C01O 112.6(15) . . ?
N015 C022 C02T 120.3(18) . . ?
N015 C022 C03A 130(2) . . ?
C03A C022 C02T 109(2) . . ?
O00B C023 N00R 121.3(14) . . ?
O00B C023 C01H 122.4(12) . . ?
N00R C023 C01H 116.3(14) . . ?
O00K C024 N01A 122.6(16) . . ?
O00K C024 C02V 119.9(17) . . ?
N01A C024 C02V 117.5(15) . . ?
O017 C025 Fe02 176.2(12) . . ?
O00A C026 C01J 121.9(15) . . ?
O00A C026 C027 122.0(13) . . ?
C01J C026 C027 116.0(13) . . ?
C021 C027 C026 116.1(12) . . ?
N011 C029 N01K 112.0(17) . . ?
N011 C029 C033 120.6(15) . . ?
N01K C029 C033 127.0(19) . . ?
C01R C02A C02Y 114.5(16) . . ?
C01R C02A C03L 124.7(18) . . ?
C03L C02A C02Y 120.7(18) . . ?
N00X C02B C02E 119.6(15) . . ?
N00X C02B C03S 123.4(13) . . ?
C03S C02B C02E 116.5(16) . . ?
N018 C02C N01A 110.4(18) . . ?
N018 C02C C031 124.3(14) . . ?
N01A C02C C031 125.4(17) . . ?
O00V C02D N013 123.2(15) . . ?
O00V C02D C01Y 119.1(16) . . ?
N013 C02D C01Y 117.7(17) . . ?
O00O C02E N012 120.5(16) . . ?
O00O C02E C02B 122.2(15) . . ?
N012 C02E C02B 117.1(15) . . ?
N019 C02F C01R 116.0(15) . . ?
C03B C02F N019 125.3(19) . . ?
C03B C02F C01R 119(2) . . ?
N012 C02G C02U 119.7(17) . . ?
N012 C02G C03H 124.4(15) . . ?
C02U C02G C03H 115.7(18) . . ?
N00Q C02H N00T 113.2(14) . . ?
N00Q C02H C01Z 122.4(16) . . ?
N00T C02H C01Z 124.4(14) . . ?
O00J C02I N01K 126.1(14) . . ?
O00J C02I C02Q 121.0(17) . . ?
N01K C02I C02Q 112.2(17) . . ?
O014 C02J N019 124(2) . . ?
O014 C02J C02K 125(2) . . ?
N019 C02J C02K 110.7(17) . . ?
N015 C02K C02J 122.2(18) . . ?
N015 C02K C03R 121.2(18) . . ?
C02J C02K C03R 116.5(19) . . ?
O00I C02L C02S 122.0(18) . . ?
O00I C02L C03K 115.2(19) . . ?
C02S C02L C03K 122.8(15) . . ?
C02N C02M C01Z 120.4(13) . . ?
C02M C02N C01U 116.2(12) . . ?
O00Y C02O Fe01 176.5(15) . . ?
N01N C02Q C02I 118.4(18) . . ?
N01N C02Q C02S 127.9(15) . . ?
C02S C02Q C02I 113.7(17) . . ?
O00W C02R Fe01 176.9(14) . . ?
C02Q C02S C02L 114.7(14) . . ?
C03D C02T C022 109(2) . . ?
C03D C02T C03X 130(3) . . ?
C03X C02T C022 121(2) . . ?
N01N C02U C02G 121.4(19) . . ?
N01N C02U C03K 118.5(16) . . ?
C02G C02U C03K 119.9(19) . . ?
N00T C02V C024 112.0(16) . . ?
N00T C02V C038 125.5(12) . . ?
C038 C02V C024 122.0(17) . . ?
C01W C02W C03N 112.5(18) . . ?
C03G C02W C01W 122.1(16) . . ?
C03G C02W C03N 125.4(17) . . ?
O01C C02Y C02A 110.6(18) . . ?
C03S C02Y O01C 132.1(18) . . ?
C03S C02Y C02A 117.3(14) . . ?
N011 C02Z N013 117.2(18) . . ?
N011 C02Z C039 124.9(16) . . ?
C039 C02Z N013 118(2) . . ?
N00M C030 S04 116.9(7) . . ?
C03G C031 C02C 117.2(14) . . ?
O01E C032 Fe02 174.4(13) . . ?
C03O C033 C029 117.0(16) . . ?
N00M C036 N01G 107.1(9) . . ?
C03T C037 C03H 122.3(15) . . ?
C01X C038 C02V 119.4(13) . . ?
C03O C039 C02Z 113.8(15) . . ?
C022 C03A N00U 118(2) . . ?
C03Q C03A N00U 115.4(18) . . ?
C03Q C03A C022 126(2) . . ?
C02F C03B C03P 127.2(19) . . ?
O01C C03C C048 104.0(13) . . ?
C02T C03D O01Q 108(3) . . ?
C03R C03D O01Q 122(2) . . ?
C03R C03D C02T 130(2) . . ?
C03J C03E C047 111.7(11) . . ?
C03J C03E C04B 110.9(12) . . ?
C047 C03E C04B 110.2(11) . . ?
C044 C03F C03V 105.9(11) . . ?
C045 C03F C03V 113.0(12) . . ?
C045 C03F C044 116.1(12) . . ?
C02W C03G C031 120.7(15) . . ?
C02G C03H C037 120.9(14) . . ?
C03N C03I C01Y 126.4(15) . . ?
O00A C03J C03E 108.4(11) . . ?
C02L C03K C02U 116.5(17) . . ?
C03T C03K C02L 123(2) . . ?
C03T C03K C02U 120.0(17) . . ?
C02A C03L C03P 117.1(15) . . ?
O008 C03M C041 106.0(10) . . ?
O010 C03N C02W 112.1(16) . . ?
C03I C03N O010 129.6(17) . . ?
C03I C03N C02W 118.3(15) . . ?
C033 C03O C039 123.3(15) . . ?
C03B C03P C03L 114.8(14) . . ?
C03Z C03Q C03A 119.6(19) . . ?
C03D C03R C02K 113.7(19) . . ?
C02Y C03S C02B 122.8(16) . . ?
C037 C03T C03K 120.6(18) . . ?
O010 C03U C03Y 108.9(12) . . ?
O00D C03V C03F 107.5(10) . . ?
O00I C03W C04A 105.7(13) . . ?
C03Z C03X C02T 125(3) . . ?
C04D C03Y C03U 109.3(14) . . ?
C04D C03Y C04I 117.5(16) . . ?
C04I C03Y C03U 106.4(14) . . ?
C03X C03Z C03Q 119(3) . . ?
Cl05 C040 Cl06 110.9(7) . . ?
Cl05 C040 Cl07 110.6(9) . . ?
Cl07 C040 Cl06 107.7(7) . . ?
C03M C041 C04F 105.8(11) . . ?
C03M C041 C04O 102.8(13) . . ?
C04F C041 C04O 104.4(14) . . ?
O01Q C042 C04G 110.7(19) . . ?
C04C C048 C03C 104.2(17) . . ?
C04C C048 C04J 111.0(14) . . ?
C04J C048 C03C 116.2(14) . . ?
C04M C04A C03W 103.3(16) . . ?
C4 C04A C03W 107.9(17) . . ?
C4 C04A C04M 107.1(19) . . ?
C042 C04G C04L 110.0(15) . . ?
C8 C04G C042 108(2) . . ?
C8 C04G C04L 113.2(19) . . ?
Cl00 C04K Cl4 94.3(16) . . ?
Cl01 C04K Cl00 118.2(18) . . ?
Cl01 C04K Cl4 99.9(15) . . ?
Cl3 C04P Cl02 107.5(18) . . ?
Cl3 C04P Cl03 110.9(18) . . ?
Cl02 C04P Cl03 102.4(18) . . ?

_olex2_submission_original_sample_id q3pn2afe
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_end_a
_database_code_depnum_ccdc_archive 'CCDC 2031555'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2020-09-11 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C189 H193 Fe2 N30 O35 S2, C6 H5 Cl'
_chemical_formula_sum            'C195 H198 Cl Fe2 N30 O35 S2'
_chemical_formula_weight         3733.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.496(4)
_cell_length_b                   21.656(4)
_cell_length_c                   33.846(7)
_cell_angle_alpha                97.71(3)
_cell_angle_beta                 104.52(3)
_cell_angle_gamma                97.62(3)
_cell_volume                     12116(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4007
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      50.8
_cell_measurement_theta_min      9.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3918
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1429
_diffrn_reflns_av_unetI/netI     0.1487
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            78733
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        44.491
_diffrn_reflns_theta_max         44.491
_diffrn_reflns_theta_min         2.290
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7894
_reflns_number_total             18810
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.574
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2417
_refine_ls_number_reflns         18810
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0890
_refine_ls_restrained_S_all      0.881
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1504P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2277
_refine_ls_wR_factor_ref         0.2566
_refine_special_details          SQUEEZE
_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
 C16-C075
 1.54 with sigma of 0.02
 C16-C0AA
 1.54 with sigma of 0.02
 C16-C067
 1.54 with sigma of 0.02
 C081-C18 = O01S-C03M
 1.54 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C2, C06E, C066, C04J, O00Y
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, C081, C06C, O01S, C03M
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C07V, C073, C7, C04P, O009, C02E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C080, C07D, C07B, C05U, O00J, C03R
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C07H, C07Q, C078, C06A, O01Q, C056
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl00, C06P, C06Y, C076, C06Z, C06T, C06S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C075, C16, C0AA, C067, O00X, C048
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C080, C07B, C07D, C05U, O00J, C03R
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C075, C0AA, C16, C067, O00X, C048
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C4, C081, C18, C06C, O01S, C03M
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O055, C063
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O06U, C06L, Fe02
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
4.a Ternary CH refined with riding coordinates:
 C051(H051), C052(H052), C05L(H05M), C05P(H05S), C05R(H05V), C060(H060),
 C065(H065), C066(H066), C06I(H06X), C073(H073), C078(H078), C07D(H07M),
 C081(H081), C16(H16)
4.b Secondary CH2 refined with riding coordinates:
 C03Q(H03A,H03B), C03Z(H03C,H03D), C04J(H04A,H04B), C04M(H04D,H04J), C04P(H04K,
 H04M), C054(H05A,H05B), C057(H05C,H05D), C05A(H05E,H05F), C05D(H05H,H05I),
 C05M(H05N,H05O), C05Q(H05T,H05U), C05U(H05X,H05Y), C05Y(H1AA,HB), C05Z(H2AA,
 HC), C064(H06D,H06E), C067(H06F,H06G), C06A(H06K,H06L), C06C(H06M,H06N)
4.c Aromatic/amide H refined with riding coordinates:
 N00I(H00I), N00M(H00M), N00Q(H00Q), N00R(H00R), N012(H012), N013(H013),
 N01B(H01B), N01F(H01F), N01W(H01W), C021(H021), N023(H023), C029(H029),
 C02H(H02H), C02X(H02X), C030(H030), C033(H033), C036(H036), C039(H039),
 C03S(H03S), C03T(H03T), C03W(H03W), C03X(H03X), C040(H040), C041(H041),
 C043(H043), C045(H045), C047(H047), C04C(H04C), C04E(H04E), C04F(H04F),
 C04G(H04G), C04H(H04H), C04I(H04I), C04L(H04L), C04N(H04N), C04R(H04R),
 C04S(H04S), C04U(H04U), C04V(H04V), C04X(H04X), C050(H050), C053(H053),
 C05C(H05G), C05F(H05J), C05G(H05K), C05H(H05L), C05T(H05W), C05W(H05),
 C05X(H0AA), C061(H061), C06S(H8AA), C06T(H9AA), C06Y(H0BA), C06Z(H1BA),
 C076(H076)
4.d Idealised Me refined as rotating group:
 C05N(H05P,H05Q,H05R), C05V(H05Z,H,HA), C062(H06A,H06B,H06C), C068(H06H,H06I,
 H06J), C06D(H06O,H06P,H06Q), C06E(H06R,H06S,H06T), C06H(H06U,H06V,H06W),
 C06J(H06Y,HD,HE), C06K(H06Z,HF,HG), C06M(H06,HH,HI), C06N(H3AA,HJ,HK),
 C06Q(H4AA,HL,HM), C06R(H5AA,HN,HO), C070(H07A,H07B,H07C), C075(H07D,H07E,H07F),
  C077(H07G,H07H,H07I), C07B(H07J,H07K,H07L), C07F(H07N,H07O,H07P), C07H(H07Q,
 H07R,H07S), C07K(H07T,H07U,H07V), C07L(H07W,H07X,H07Y), C07Q(H07Z,HP,HQ),
 C07T(H07,HR,HS), C07V(H6AA,HT,HU), C07W(H7AA,HV,HW), C080(H08A,H08B,H08C),
 C2(H2A,H2B,H2C), C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C0AA(H0AB,H0AC,H0AD),
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_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 0.56331(12) 0.52364(9) 0.29151(6) 0.1115(7) Uani 1 1 d . . . . .
Fe02 Fe 0.68034(12) 0.60140(12) 0.33336(7) 0.1435(9) Uani 1 1 d . U . . .
S003 S 0.6172(2) 0.60442(15) 0.26666(11) 0.1350(13) Uani 1 1 d . . . . .
S004 S 0.55862(19) 0.59779(16) 0.34248(10) 0.1287(12) Uani 1 1 d . . . . .
O005 O 0.8751(4) 0.4946(3) 0.0798(2) 0.088(2) Uani 1 1 d . . . . .
Cl00 Cl 0.1328(4) 0.7291(3) 0.05213(17) 0.288(3) Uani 1 1 d . U . . .
O007 O 0.1844(4) 0.5016(3) 0.3518(2) 0.106(2) Uani 1 1 d . . . . .
O008 O 0.9025(4) 0.1901(3) 0.2769(2) 0.111(3) Uani 1 1 d . . . . .
O009 O 0.7879(4) 0.1752(3) 0.3916(2) 0.106(2) Uani 1 1 d . U . . .
N00A N 0.3416(5) 0.3838(5) 0.3213(2) 0.082(2) Uani 1 1 d . . . . .
O00B O 0.6048(4) 0.2668(4) 0.4662(2) 0.102(2) Uani 1 1 d . . . . .
O00C O 0.8697(4) 0.3328(3) 0.1671(2) 0.105(2) Uani 1 1 d . . . . .
O00D O 0.2435(4) 0.7077(3) 0.3970(2) 0.101(2) Uani 1 1 d . . . . .
O00E O 0.2081(5) 0.8461(4) 0.2849(2) 0.114(2) Uani 1 1 d . . . . .
N00F N 0.6791(5) 0.3313(4) 0.3666(3) 0.078(2) Uani 1 1 d . . . . .
N00G N 0.5241(5) 0.3991(5) 0.4380(2) 0.084(3) Uani 1 1 d . . . . .
O00H O 0.6232(5) 0.1325(5) 0.2617(3) 0.127(3) Uani 1 1 d . . . . .
N00I N 0.3317(5) 0.6467(4) 0.3798(2) 0.089(3) Uani 1 1 d . . . . .
H00I H 0.359302 0.642197 0.362146 0.107 Uiso 1 1 calc R . . . .
O00J O 0.3967(4) 0.3708(4) 0.5244(2) 0.112(2) Uani 1 1 d . U . . .
O00K O 0.3739(5) 1.0079(4) 0.2986(2) 0.126(3) Uani 1 1 d . . . . .
N00M N 0.2544(5) 0.4986(5) 0.1849(3) 0.097(3) Uani 1 1 d . . . . .
H00M H 0.255005 0.474447 0.203179 0.117 Uiso 1 1 calc R . . . .
N00N N 0.3263(5) 0.6973(4) 0.3116(3) 0.085(2) Uani 1 1 d . . . . .
O00O O 0.4296(5) 0.8160(5) 0.4093(3) 0.121(3) Uani 1 1 d . . . . .
N00P N 0.7613(5) 0.4956(5) 0.1739(2) 0.075(2) Uani 1 1 d . . . . .
N00Q N 0.2630(5) 0.4593(4) 0.3152(2) 0.085(3) Uani 1 1 d . . . . .
H00Q H 0.280517 0.462957 0.293924 0.102 Uiso 1 1 calc R . . . .
N00R N 0.7971(5) 0.4045(5) 0.1902(3) 0.086(3) Uani 1 1 d . . . . .
H00R H 0.770788 0.411645 0.208173 0.103 Uiso 1 1 calc R . . . .
N00S N 0.5090(6) 0.5419(7) 0.1223(3) 0.097(3) Uani 1 1 d . . . . .
N00T N 0.2142(5) 0.5296(4) 0.2563(4) 0.088(3) Uani 1 1 d . . . . .
N00U N 0.3947(5) 0.5686(5) 0.4036(3) 0.080(3) Uani 1 1 d . . . . .
N00V N 0.6783(5) 0.6891(5) 0.1482(2) 0.083(3) Uani 1 1 d . . . . .
O00W O 0.2738(4) 0.5532(4) 0.4939(2) 0.109(2) Uani 1 1 d . . . . .
O00X O 0.7944(4) 0.6924(3) 0.0552(2) 0.113(2) Uani 1 1 d . U . . .
O00Y O 0.3978(5) 0.2977(4) 0.1079(3) 0.123(3) Uani 1 1 d . U . . .
N00Z N 0.7887(4) 0.3433(4) 0.2515(3) 0.078(2) Uani 1 1 d . . . . .
N010 N 0.5114(5) 0.2886(4) 0.2684(3) 0.089(3) Uani 1 1 d . . . . .
N011 N 0.5507(5) 0.3174(5) 0.2133(4) 0.092(3) Uani 1 1 d . . . . .
N012 N 0.4230(5) 0.3114(4) 0.3191(2) 0.085(3) Uani 1 1 d . . . . .
H012 H 0.430509 0.328773 0.298704 0.102 Uiso 1 1 calc R . . . .
N013 N 0.6193(5) 0.3280(4) 0.4178(3) 0.091(3) Uani 1 1 d . . . . .
H013 H 0.602704 0.360795 0.409298 0.109 Uiso 1 1 calc R . . . .
O014 O 0.2958(5) 0.5096(4) 0.1283(3) 0.121(3) Uani 1 1 d . . . . .
N015 N 0.3966(5) 0.6914(4) 0.1838(4) 0.087(3) Uani 1 1 d . . . . .
O016 O 0.4789(5) 0.9695(4) 0.1811(3) 0.126(3) Uani 1 1 d . . . . .
O017 O 0.4629(4) 0.2338(4) 0.3548(3) 0.122(3) Uani 1 1 d . . . . .
O018 O 0.0722(5) 0.6683(4) 0.2691(3) 0.129(3) Uani 1 1 d . . . . .
O019 O 0.6387(4) 0.4820(4) 0.0184(3) 0.117(3) Uani 1 1 d . . . . .
N01A N 0.2756(5) 0.3830(6) 0.1826(3) 0.095(3) Uani 1 1 d . . . . .
N01B N 0.4553(6) 0.6309(6) 0.1275(3) 0.100(3) Uani 1 1 d . . . . .
H01B H 0.445673 0.619025 0.149303 0.120 Uiso 1 1 calc R . . . .
N01C N 0.5549(6) 0.8094(4) 0.2251(4) 0.093(3) Uani 1 1 d . . . . .
O01D O 0.6569(5) 0.3171(4) 0.1131(3) 0.144(4) Uani 1 1 d . . . . .
O01E O 0.6505(6) 0.4508(4) 0.2434(3) 0.138(3) Uani 1 1 d . . . . .
N01F N 0.6051(6) 0.7822(4) 0.1692(3) 0.103(3) Uani 1 1 d . . . . .
H01F H 0.608410 0.747306 0.178464 0.124 Uiso 1 1 calc R . . . .
O01G O 0.4337(5) 0.7101(4) 0.0883(3) 0.133(3) Uani 1 1 d . . . . .
O01H O 0.1751(5) 0.2493(4) 0.2729(3) 0.132(3) Uani 1 1 d . . . . .
N01I N 0.0377(7) 0.4577(8) 0.1818(5) 0.135(5) Uani 1 1 d . . . . .
N01J N 0.4547(6) 0.8518(5) 0.3412(4) 0.100(3) Uani 1 1 d . . . . .
O01K O 0.6295(5) 0.8309(4) 0.1178(3) 0.131(3) Uani 1 1 d . . . . .
O01L O 0.0346(5) 0.5071(5) 0.1673(3) 0.137(3) Uani 1 1 d . . . . .
C01M C 0.4063(7) 0.5262(6) 0.4299(3) 0.079(3) Uani 1 1 d . . . . .
C01N C 0.5486(6) 0.2759(7) 0.2384(5) 0.089(3) Uani 1 1 d . . . . .
N01O N 0.5619(6) 0.4509(7) 0.1230(3) 0.094(3) Uani 1 1 d . . . . .
C01P C 0.3633(6) 0.5186(6) 0.4584(4) 0.077(3) Uani 1 1 d . . . . .
O01Q O -0.0006(5) 0.3706(4) 0.3401(3) 0.141(3) Uani 1 1 d . U . . .
C01R C 0.7644(6) 0.2536(5) 0.3530(3) 0.082(3) Uani 1 1 d . . . . .
O01S O 0.2803(5) 0.8473(4) 0.1618(2) 0.140(3) Uani 1 1 d D U . . .
C01T C 0.6701(6) 0.3032(5) 0.3961(4) 0.077(3) Uani 1 1 d . . . . .
C01U C 0.7830(6) 0.3121(5) 0.2844(4) 0.076(3) Uani 1 1 d . . . . .
N01V N 0.4938(7) 0.6674(5) 0.2838(4) 0.108(3) Uani 1 1 d . . . . .
N01W N 0.5878(6) 0.3529(5) 0.1590(4) 0.114(3) Uani 1 1 d . . . . .
H01W H 0.564099 0.383926 0.164782 0.137 Uiso 1 1 calc R . . . .
O01X O 0.0541(7) 0.4109(6) 0.1649(4) 0.166(5) Uani 1 1 d . . . . .
N01Y N 0.0941(7) 0.3795(6) 0.2412(3) 0.111(3) Uani 1 1 d . . . . .
O01Z O 0.5616(5) 0.4338(4) 0.3482(3) 0.136(3) Uani 1 1 d . . . . .
C020 C 0.2921(7) 0.4137(5) 0.3384(4) 0.077(3) Uani 1 1 d . . . . .
C021 C 0.7019(6) 0.2495(6) 0.4080(3) 0.084(3) Uani 1 1 d . . . . .
H021 H 0.691432 0.232020 0.430134 0.101 Uiso 1 1 calc R . . . .
C022 C 0.3607(7) 0.3279(7) 0.1312(4) 0.091(4) Uani 1 1 d . . . . .
N023 N 0.2067(7) 0.3164(4) 0.2330(3) 0.108(3) Uani 1 1 d . . . . .
H023 H 0.195865 0.351854 0.226456 0.130 Uiso 1 1 calc R . . . .
C024 C 0.3244(6) 0.7217(6) 0.2764(4) 0.080(3) Uani 1 1 d . . . . .
C025 C 0.3698(6) 0.3371(6) 0.3393(4) 0.080(3) Uani 1 1 d . . . . .
C026 C 0.5324(6) 0.3527(6) 0.4581(4) 0.085(3) Uani 1 1 d . . . . .
O027 O 0.3752(6) 0.8991(4) 0.4210(3) 0.145(3) Uani 1 1 d . . . . .
C028 C 0.2839(7) 0.6922(6) 0.3741(4) 0.099(4) Uani 1 1 d . . . . .
C029 C 0.4583(6) 0.4864(6) 0.4238(3) 0.079(3) Uani 1 1 d . . . . .
H029 H 0.486005 0.492110 0.404042 0.095 Uiso 1 1 calc R . . . .
C02A C 0.3927(7) 0.7139(6) 0.1495(5) 0.096(4) Uani 1 1 d . . . . .
C02B C 0.4278(7) 0.4291(6) 0.4756(3) 0.082(3) Uani 1 1 d . . . . .
C02C C 0.1915(6) 0.5377(6) 0.2898(5) 0.089(3) Uani 1 1 d . . . . .
C02D C 0.5908(7) 0.3117(6) 0.4493(4) 0.087(3) Uani 1 1 d . . . . .
C02E C 0.7483(7) 0.2247(5) 0.3855(4) 0.090(3) Uani 1 1 d . U . . .
C02F C 0.8298(6) 0.3186(6) 0.2266(4) 0.085(3) Uani 1 1 d . . . . .
C02G C 0.8393(7) 0.4917(7) 0.1107(4) 0.088(3) Uani 1 1 d . . . . .
C02H C 0.7367(5) 0.3372(5) 0.3092(3) 0.078(3) Uani 1 1 d . . . . .
H02H H 0.713761 0.372594 0.303728 0.094 Uiso 1 1 calc R . . . .
C02I C 0.7999(6) 0.5429(6) 0.1190(3) 0.073(3) Uani 1 1 d . . . . .
C02J C 0.3439(7) 0.6049(6) 0.4102(3) 0.090(3) Uani 1 1 d . . . . .
O02K O 0.3960(6) 0.4801(4) 0.2485(3) 0.150(3) Uani 1 1 d . . . . .
C02L C 0.3095(7) 0.5614(7) 0.4650(4) 0.093(4) Uani 1 1 d . . . . .
C02M C 0.2107(8) 0.4986(7) 0.3222(4) 0.102(4) Uani 1 1 d . . . . .
C02N C 0.7596(6) 0.5411(6) 0.1515(3) 0.073(3) Uani 1 1 d . . . . .
C02O C 0.7178(6) 0.6394(6) 0.1378(4) 0.086(3) Uani 1 1 d . . . . .
C02P C 0.6375(8) 0.7861(7) 0.1390(5) 0.108(4) Uani 1 1 d . . . . .
C02Q C 0.4966(7) 0.5911(9) 0.1048(5) 0.108(4) Uani 1 1 d . . . . .
C02R C 0.4384(8) 0.9225(7) 0.2890(5) 0.099(4) Uani 1 1 d . . . . .
C02S C 0.8174(7) 0.2607(5) 0.2936(4) 0.086(3) Uani 1 1 d . . . . .
C02T C 0.4711(7) 0.4370(6) 0.4465(3) 0.081(3) Uani 1 1 d . . . . .
C02U C 0.5886(7) 0.2244(7) 0.2380(4) 0.101(4) Uani 1 1 d . . . . .
C02V C 0.1975(7) 0.5674(6) 0.2278(5) 0.086(4) Uani 1 1 d . . . . .
C02W C 0.3592(7) 0.7183(6) 0.2117(5) 0.086(3) Uani 1 1 d . . . . .
C02X C 0.7222(6) 0.5902(7) 0.1609(3) 0.083(3) Uani 1 1 d . . . . .
H02X H 0.699271 0.591073 0.182954 0.099 Uiso 1 1 calc R . . . .
C02Y C 0.5868(7) 0.3081(7) 0.1833(5) 0.090(3) Uani 1 1 d . . . . .
C02Z C 0.7963(6) 0.4483(7) 0.1640(4) 0.085(3) Uani 1 1 d . . . . .
C030 C 0.8368(6) 0.4424(6) 0.1322(3) 0.085(3) Uani 1 1 d . . . . .
H030 H 0.860146 0.407257 0.126500 0.102 Uiso 1 1 calc R . . . .
C031 C 0.2858(7) 0.7738(6) 0.2663(5) 0.090(4) Uani 1 1 d . . . . .
C032 C 0.7259(7) 0.3076(5) 0.3426(4) 0.084(3) Uani 1 1 d . . . . .
C033 C 0.8082(6) 0.2308(5) 0.3262(4) 0.088(3) Uani 1 1 d . . . . .
H033 H 0.831320 0.195091 0.330448 0.105 Uiso 1 1 calc R . . . .
C034 C 0.2458(8) 0.7974(6) 0.2942(5) 0.105(4) Uani 1 1 d . . . . .
C035 C 0.6774(6) 0.7357(6) 0.1279(4) 0.083(3) Uani 1 1 d . . . . .
C036 C 0.5412(7) 0.8787(6) 0.1731(4) 0.100(3) Uani 1 1 d . . . . .
H036 H 0.551026 0.887952 0.148579 0.120 Uiso 1 1 calc R . . . .
C037 C 0.5698(7) 0.5135(8) 0.0685(4) 0.094(4) Uani 1 1 d . . . . .
C038 C 0.3011(7) 0.4129(6) 0.1553(4) 0.089(3) Uani 1 1 d . . . . .
C039 C 0.1386(7) 0.6559(7) 0.2057(5) 0.106(4) Uani 1 1 d . . . . .
H039 H 0.110736 0.688524 0.210706 0.128 Uiso 1 1 calc R . . . .
C03A C 0.5470(7) 0.5013(9) 0.1054(5) 0.096(4) Uani 1 1 d . . . . .
C03B C 0.1540(8) 0.6173(8) 0.2325(5) 0.112(5) Uani 1 1 d . . . . .
C03C C 0.1687(8) 0.2974(7) 0.2592(4) 0.096(4) Uani 1 1 d . . . . .
C03D C 0.4877(7) 0.9003(7) 0.2306(5) 0.087(3) Uani 1 1 d . . . . .
C03E C 0.8315(6) 0.3529(8) 0.1926(4) 0.094(4) Uani 1 1 d . . . . .
C03F C 0.3648(6) 0.6965(5) 0.2494(4) 0.083(3) Uani 1 1 d . . . . .
C03G C 0.4628(7) 0.2649(6) 0.3269(4) 0.092(3) Uani 1 1 d . . . . .
C03H C 0.3949(8) 0.9563(8) 0.3124(6) 0.123(6) Uani 1 1 d . . . . .
C03I C 0.0151(8) 0.4603(7) 0.2184(5) 0.099(4) Uani 1 1 d . . . . .
C03J C 0.2866(7) 0.7212(6) 0.3365(4) 0.096(3) Uani 1 1 d . . . . .
C03K C 0.2221(6) 0.5571(7) 0.1915(5) 0.101(4) Uani 1 1 d . . . . .
C03L C 0.5076(6) 0.2491(6) 0.2949(4) 0.095(4) Uani 1 1 d . . . . .
C03M C 0.3194(7) 0.7932(5) 0.1651(4) 0.107(3) Uani 1 1 d D U . . .
C03N C 0.8649(7) 0.2368(6) 0.2663(4) 0.094(4) Uani 1 1 d . . . . .
C03O C 0.1243(7) 0.6228(5) 0.2682(6) 0.100(4) Uani 1 1 d . . . . .
C03P C 0.5029(7) 0.9162(7) 0.1958(5) 0.106(4) Uani 1 1 d . . . . .
C03Q C 0.9534(6) 0.1671(5) 0.2506(3) 0.107(4) Uani 1 1 d . . . . .
H03A H 0.997123 0.200268 0.251281 0.128 Uiso 1 1 calc R . . . .
H03B H 0.921984 0.152355 0.222038 0.128 Uiso 1 1 calc R . . . .
C03R C 0.4399(6) 0.3762(6) 0.4976(3) 0.085(3) Uani 1 1 d . U . . .
C03S C 0.7947(6) 0.5910(7) 0.0974(3) 0.083(3) Uani 1 1 d . . . . .
H03S H 0.818478 0.590251 0.075655 0.100 Uiso 1 1 calc R . . . .
C03T C 0.8700(6) 0.2663(5) 0.2351(5) 0.095(4) Uani 1 1 d . . . . .
H03T H 0.900773 0.252694 0.218026 0.114 Uiso 1 1 calc R . . . .
C03U C 0.4306(7) 0.6846(8) 0.1174(4) 0.097(4) Uani 1 1 d . . . . .
C03V C 0.5164(7) 0.8475(7) 0.2452(5) 0.091(3) Uani 1 1 d . . . . .
C03W C 0.2990(6) 0.6051(6) 0.4393(4) 0.097(4) Uani 1 1 d . . . . .
H03W H 0.263928 0.633457 0.441067 0.116 Uiso 1 1 calc R . . . .
C03X C 0.2060(6) 0.5963(7) 0.1620(4) 0.100(4) Uani 1 1 d . . . . .
H03X H 0.221724 0.590008 0.137693 0.120 Uiso 1 1 calc R . . . .
C03Y C 0.4651(8) 0.4990(6) 0.2647(4) 0.140(6) Uani 1 1 d . . . . .
C03Z C 0.6241(7) 0.0883(7) 0.2898(4) 0.123(4) Uani 1 1 d . . . . .
H03C H 0.569739 0.070197 0.288786 0.147 Uiso 1 1 calc R . . . .
H03D H 0.651358 0.109396 0.317888 0.147 Uiso 1 1 calc R . . . .
C040 C 0.5039(7) 0.8332(5) 0.2826(5) 0.098(3) Uani 1 1 d . . . . .
H040 H 0.522032 0.798210 0.292437 0.118 Uiso 1 1 calc R . . . .
C041 C 0.3753(6) 0.4699(7) 0.4816(3) 0.092(3) Uani 1 1 d . . . . .
H041 H 0.347474 0.464948 0.501358 0.110 Uiso 1 1 calc R . . . .
C042 C 0.7560(6) 0.6417(6) 0.1055(3) 0.080(3) Uani 1 1 d . . . . .
C043 C 0.2965(7) 0.3463(6) 0.3897(3) 0.094(4) Uani 1 1 d . . . . .
H043 H 0.281252 0.333246 0.412113 0.113 Uiso 1 1 calc R . . . .
C044 C 0.5652(6) 0.8231(6) 0.1906(5) 0.088(3) Uani 1 1 d . . . . .
C045 C 0.1422(7) 0.5861(7) 0.2982(4) 0.110(4) Uani 1 1 d . . . . .
H045 H 0.124759 0.591132 0.322088 0.132 Uiso 1 1 calc R . . . .
C046 C 0.4049(8) 0.8669(8) 0.3984(6) 0.129(6) Uani 1 1 d . . . . .
C047 C 0.6305(7) 0.4192(8) 0.0707(5) 0.121(5) Uani 1 1 d . . . . .
H047 H 0.657726 0.389552 0.060405 0.145 Uiso 1 1 calc R . . . .
C048 C 0.7564(7) 0.6949(7) 0.0850(4) 0.106(3) Uani 1 1 d . U . . .
C049 C 0.2824(8) 0.4798(7) 0.1539(4) 0.107(4) Uani 1 1 d . . . . .
C04A C 0.2919(8) 0.3243(7) 0.1845(4) 0.095(4) Uani 1 1 d . . . . .
C04B C 0.4658(7) 0.8695(8) 0.3050(5) 0.100(4) Uani 1 1 d . . . . .
C04C C 0.4501(8) 0.9369(6) 0.2536(6) 0.110(4) Uani 1 1 d . . . . .
H04C H 0.432535 0.972353 0.244197 0.132 Uiso 1 1 calc R . . . .
C04D C 0.3203(8) 0.7712(7) 0.2032(4) 0.101(4) Uani 1 1 d . . . . .
C04E C 0.2683(6) 0.3936(7) 0.3726(4) 0.102(4) Uani 1 1 d . . . . .
H04E H 0.232190 0.413843 0.383195 0.123 Uiso 1 1 calc R . . . .
C04F C 0.2853(7) 0.7976(5) 0.2313(6) 0.099(4) Uani 1 1 d . . . . .
H04F H 0.260853 0.832501 0.226475 0.119 Uiso 1 1 calc R . . . .
C04G C 0.4921(8) 0.3401(5) 0.4893(3) 0.090(3) Uani 1 1 d . . . . .
H04G H 0.502311 0.306825 0.503455 0.108 Uiso 1 1 calc R . . . .
C04H C 0.3594(7) 0.7646(7) 0.1386(4) 0.112(4) Uani 1 1 d . . . . .
H04H H 0.363085 0.779631 0.114510 0.134 Uiso 1 1 calc R . . . .
C04I C 0.7138(6) 0.7406(5) 0.0962(4) 0.099(3) Uani 1 1 d . . . . .
H04I H 0.709476 0.774828 0.082388 0.118 Uiso 1 1 calc R . . . .
C04J C 0.4067(6) 0.3176(6) 0.0697(3) 0.112(4) Uani 1 1 d . U . . .
H04A H 0.442833 0.357856 0.076074 0.135 Uiso 1 1 calc R . . . .
H04B H 0.355100 0.322975 0.052882 0.135 Uiso 1 1 calc R . . . .
C04K C 0.6122(8) 0.4764(6) 0.2625(4) 0.125(5) Uani 1 1 d . . . . .
C04L C 0.3426(8) 0.3877(7) 0.1287(4) 0.109(4) Uani 1 1 d . . . . .
H04L H 0.357670 0.410476 0.109618 0.131 Uiso 1 1 calc R . . . .
C04M C 0.9238(7) 0.4473(5) 0.0732(4) 0.117(4) Uani 1 1 d . . . . .
H04D H 0.890331 0.407226 0.058794 0.141 Uiso 1 1 calc R . . . .
H04J H 0.957219 0.440961 0.099389 0.141 Uiso 1 1 calc R . . . .
C04N C -0.0334(9) 0.5009(6) 0.2297(6) 0.138(6) Uani 1 1 d . . . . .
H04N H -0.047077 0.531134 0.213330 0.165 Uiso 1 1 calc R . . . .
C04O C 0.4166(9) 0.8863(8) 0.3601(5) 0.109(4) Uani 1 1 d . . . . .
C04P C 0.7832(8) 0.1458(6) 0.4274(4) 0.149(5) Uani 1 1 d . U . . .
H04K H 0.729035 0.124952 0.424522 0.179 Uiso 1 1 calc R . . . .
H04M H 0.801298 0.176655 0.452848 0.179 Uiso 1 1 calc R . . . .
C04Q C 0.3385(8) 0.2971(8) 0.1601(5) 0.116(5) Uani 1 1 d . . . . .
C04R C 0.3523(6) 0.3160(5) 0.3717(4) 0.100(4) Uani 1 1 d . . . . .
H04R H 0.374902 0.283107 0.382342 0.120 Uiso 1 1 calc R . . . .
C04S C 0.5494(8) 0.1955(6) 0.2960(4) 0.110(4) Uani 1 1 d . . . . .
H04S H 0.550628 0.170898 0.316639 0.132 Uiso 1 1 calc R . . . .
C04T C 0.6157(8) 0.4707(10) 0.0523(5) 0.120(6) Uani 1 1 d . . . . .
C04U C 0.6288(7) 0.2157(7) 0.2066(6) 0.126(5) Uani 1 1 d . . . . .
H04U H 0.654889 0.181196 0.204272 0.151 Uiso 1 1 calc R . . . .
C04V C 0.0779(8) 0.3304(7) 0.3001(5) 0.112(4) Uani 1 1 d . . . . .
H04V H 0.089746 0.299524 0.316185 0.134 Uiso 1 1 calc R . . . .
C04W C 0.2625(8) 0.2922(7) 0.2127(5) 0.106(4) Uani 1 1 d . . . . .
C04X C -0.0633(7) 0.4992(8) 0.2646(6) 0.128(5) Uani 1 1 d . . . . .
H04X H -0.096760 0.527073 0.270377 0.154 Uiso 1 1 calc R . . . .
C04Y C 0.0086(9) 0.4134(8) 0.2799(6) 0.117(5) Uani 1 1 d . . . . .
C04Z C 0.6213(7) 0.3562(8) 0.1262(4) 0.104(4) Uani 1 1 d . . . . .
C050 C 0.5186(7) 0.6066(6) 0.0700(4) 0.098(4) Uani 1 1 d . . . . .
H050 H 0.508065 0.643499 0.060113 0.118 Uiso 1 1 calc R . . . .
C051 C 0.3073(9) 1.0980(6) 0.2957(4) 0.119(4) Uani 1 1 d . . . . .
H051 H 0.355493 1.122649 0.292149 0.143 Uiso 1 1 calc R . . . .
C052 C 0.7108(8) 0.4683(9) -0.0334(4) 0.134(5) Uani 1 1 d . . . . .
H052 H 0.661673 0.467230 -0.055371 0.161 Uiso 1 1 calc R . . . .
C053 C 0.2439(6) 0.7737(6) 0.3289(4) 0.101(4) Uani 1 1 d . . . . .
H053 H 0.216600 0.790034 0.347040 0.121 Uiso 1 1 calc R . . . .
C054 C 0.3285(7) 1.0478(6) 0.3213(3) 0.116(4) Uani 1 1 d . . . . .
H05A H 0.280406 1.022288 0.323601 0.140 Uiso 1 1 calc R . . . .
H05B H 0.361574 1.066867 0.348881 0.140 Uiso 1 1 calc R . . . .
O055 O 0.7215(6) 0.5460(6) 0.4099(3) 0.201(5) Uani 1 1 d . U . . .
C056 C 0.0288(10) 0.3724(9) 0.3079(5) 0.134(5) Uani 1 1 d . U . . .
C057 C 0.5154(7) 0.6666(6) 0.3250(5) 0.127(4) Uani 1 1 d . . . . .
H05C H 0.468446 0.669179 0.335055 0.152 Uiso 1 1 calc R . . . .
H05D H 0.554238 0.704537 0.338454 0.152 Uiso 1 1 calc R . . . .
O058 O 0.8082(7) 0.5514(6) 0.3057(4) 0.221(5) Uani 1 1 d . . . . .
C05A C 0.2148(7) 0.5939(6) 0.4993(3) 0.118(4) Uani 1 1 d . . . . .
H05E H 0.173469 0.589818 0.473496 0.141 Uiso 1 1 calc R . . . .
H05F H 0.240801 0.637802 0.507780 0.141 Uiso 1 1 calc R . . . .
C05B C 0.0398(10) 0.4167(9) 0.2471(6) 0.123(5) Uani 1 1 d . . . . .
C05C C 0.3863(8) 0.9419(7) 0.3477(6) 0.127(5) Uani 1 1 d . . . . .
H05G H 0.361899 0.966310 0.364042 0.153 Uiso 1 1 calc R . . . .
C05D C 0.5548(8) 0.6715(5) 0.2636(4) 0.133(4) Uani 1 1 d . . . . .
H05H H 0.590881 0.711427 0.275288 0.159 Uiso 1 1 calc R . . . .
H05I H 0.530608 0.672415 0.234610 0.159 Uiso 1 1 calc R . . . .
C05E C 0.5872(7) 0.1822(7) 0.2655(5) 0.106(4) Uani 1 1 d . . . . .
C05F C 0.1633(7) 0.6480(6) 0.1711(5) 0.113(4) Uani 1 1 d . . . . .
H05J H 0.153082 0.675895 0.152486 0.136 Uiso 1 1 calc R . . . .
C05G C 0.6293(7) 0.2571(8) 0.1798(5) 0.120(5) Uani 1 1 d . . . . .
H05K H 0.656929 0.252219 0.159704 0.144 Uiso 1 1 calc R . . . .
C05H C 0.5548(8) 0.5670(9) 0.0519(4) 0.107(4) Uani 1 1 d . . . . .
H05L H 0.570089 0.574656 0.028406 0.128 Uiso 1 1 calc R . . . .
C05I C 0.5624(10) 0.4671(7) 0.3248(4) 0.150(6) Uani 1 1 d . . . . .
C05J C 0.6030(8) 0.4133(8) 0.1056(5) 0.115(4) Uani 1 1 d . . . . .
C05L C 0.6677(9) 0.0370(6) 0.2765(5) 0.140(5) Uani 1 1 d . . . . .
H05M H 0.642590 0.016944 0.247605 0.168 Uiso 1 1 calc R . . . .
C05M C 0.0377(8) 0.6705(6) 0.3055(4) 0.138(5) Uani 1 1 d . . . . .
H05N H 0.077287 0.690280 0.331227 0.166 Uiso 1 1 calc R . . . .
H05O H 0.013589 0.628784 0.308179 0.166 Uiso 1 1 calc R . . . .
C05N C 1.0247(7) 0.5375(7) 0.0695(3) 0.138(5) Uani 1 1 d . . . . .
H05P H 0.990201 0.568341 0.070531 0.208 Uiso 1 1 calc GR . . . .
H05Q H 1.062578 0.550264 0.054733 0.208 Uiso 1 1 calc GR . . . .
H05R H 1.052855 0.534308 0.097230 0.208 Uiso 1 1 calc GR . . . .
C05O C 0.1079(9) 0.3371(7) 0.2674(6) 0.116(4) Uani 1 1 d . . . . .
C05P C 0.9742(7) 0.4730(6) 0.0473(4) 0.106(4) Uani 1 1 d . . . . .
H05S H 0.939995 0.477019 0.020319 0.127 Uiso 1 1 calc R . . . .
C05Q C 0.4095(8) 0.6406(5) 0.2597(3) 0.102(4) Uani 1 1 d . . . . .
H05T H 0.383334 0.615543 0.275828 0.123 Uiso 1 1 calc R . . . .
H05U H 0.408727 0.613415 0.234307 0.123 Uiso 1 1 calc R . . . .
C05R C 0.1786(7) 0.5724(8) 0.5325(4) 0.128(4) Uani 1 1 d . . . . .
H05V H 0.220060 0.572963 0.558137 0.153 Uiso 1 1 calc R . . . .
C05T C 0.3305(8) 0.2062(6) 0.1968(5) 0.117(4) Uani 1 1 d . . . . .
H05W H 0.345405 0.167931 0.202397 0.141 Uiso 1 1 calc R . . . .
C05U C 0.4075(8) 0.3184(8) 0.5459(4) 0.147(5) Uani 1 1 d . U . . .
H05X H 0.452230 0.300558 0.539962 0.177 Uiso 1 1 calc R . . . .
H05Y H 0.421835 0.334229 0.575470 0.177 Uiso 1 1 calc R . . . .
C05V C 0.7532(8) 0.5356(8) -0.0196(4) 0.143(5) Uani 1 1 d . . . . .
H05Z H 0.717284 0.561561 -0.011647 0.214 Uiso 1 1 calc GR . . . .
H H 0.770845 0.550311 -0.041861 0.214 Uiso 1 1 calc GR . . . .
HA H 0.798788 0.537968 0.003721 0.214 Uiso 1 1 calc GR . . . .
C05W C 0.3572(7) 0.2335(6) 0.1683(5) 0.119(4) Uani 1 1 d . . . . .
H05 H 0.387507 0.212819 0.153506 0.143 Uiso 1 1 calc R . . . .
C05X C 0.2816(9) 0.2326(7) 0.2183(4) 0.125(4) Uani 1 1 d . . . . .
H0AA H 0.261572 0.210833 0.236512 0.150 Uiso 1 1 calc R . . . .
C05Y C 0.1624(7) 0.8692(6) 0.3110(4) 0.126(4) Uani 1 1 d . . . . .
H1AA H 0.197035 0.886461 0.338526 0.151 Uiso 1 1 calc R . . . .
HB H 0.122469 0.835086 0.313069 0.151 Uiso 1 1 calc R . . . .
C05Z C 0.4994(8) 0.9901(7) 0.1459(4) 0.148(5) Uani 1 1 d . . . . .
H2AA H 0.464976 0.964008 0.120532 0.178 Uiso 1 1 calc R . . . .
HC H 0.554530 0.986340 0.147142 0.178 Uiso 1 1 calc R . . . .
C060 C 0.9857(9) 0.1116(6) 0.2706(5) 0.145(5) Uani 1 1 d . . . . .
H060 H 0.941304 0.078759 0.270434 0.174 Uiso 1 1 calc R . . . .
C061 C -0.0432(12) 0.4573(8) 0.2894(5) 0.159(7) Uani 1 1 d . . . . .
H061 H -0.062257 0.456180 0.312649 0.191 Uiso 1 1 calc R . . . .
C062 C 1.0380(8) 0.1370(7) 0.3149(5) 0.158(5) Uani 1 1 d . . . . .
H06A H 1.085053 0.164700 0.314112 0.237 Uiso 1 1 calc GR . . . .
H06B H 1.053492 0.102310 0.328068 0.237 Uiso 1 1 calc GR . . . .
H06C H 1.008241 0.159965 0.330186 0.237 Uiso 1 1 calc GR . . . .
C063 C 0.7173(11) 0.5734(9) 0.3821(5) 0.204(9) Uani 1 1 d . U . . .
C064 C 0.6877(7) 0.4402(6) 0.0023(4) 0.145(5) Uani 1 1 d . . . . .
H06D H 0.657330 0.397634 -0.007670 0.174 Uiso 1 1 calc R . . . .
H06E H 0.735326 0.438478 0.023947 0.174 Uiso 1 1 calc R . . . .
C065 C -0.0291(10) 0.7142(7) 0.2912(5) 0.148(5) Uani 1 1 d . . . . .
H065 H -0.003240 0.753683 0.285324 0.177 Uiso 1 1 calc R . . . .
C066 C 0.4400(9) 0.2677(7) 0.0461(4) 0.155(5) Uani 1 1 d . U . . .
H066 H 0.494370 0.267330 0.062896 0.186 Uiso 1 1 calc R . . . .
C067 C 0.8049(8) 0.7488(7) 0.0360(4) 0.186(5) Uani 1 1 d D U . . .
H06F H 0.843635 0.782656 0.055233 0.224 Uiso 1 1 calc R . . . .
H06G H 0.754419 0.763654 0.027139 0.224 Uiso 1 1 calc R . . . .
C068 C 0.7599(7) 0.4203(6) -0.0496(3) 0.141(5) Uani 1 1 d . . . . .
H06H H 0.771146 0.430892 -0.074432 0.212 Uiso 1 1 calc GR . . . .
H06I H 0.729396 0.378307 -0.055397 0.212 Uiso 1 1 calc GR . . . .
H06J H 0.809374 0.422227 -0.028835 0.212 Uiso 1 1 calc GR . . . .
C069 C 0.7593(10) 0.5740(8) 0.3164(5) 0.187(7) Uani 1 1 d . . . . .
C06A C 0.0034(10) 0.3238(8) 0.3672(5) 0.174(6) Uani 1 1 d . U . . .
H06K H -0.039300 0.324451 0.380775 0.209 Uiso 1 1 calc R . . . .
H06L H -0.003367 0.281867 0.351161 0.209 Uiso 1 1 calc R . . . .
C06C C 0.2750(9) 0.8749(6) 0.1247(4) 0.171(5) Uani 1 1 d . U . . .
H06M H 0.255051 0.842649 0.099949 0.205 Uiso 1 1 calc R . . . .
H06N H 0.326740 0.897468 0.124740 0.205 Uiso 1 1 calc R . . . .
C06D C 0.2651(7) 1.1399(6) 0.3214(4) 0.160(5) Uani 1 1 d . . . . .
H06O H 0.221770 1.113794 0.327153 0.240 Uiso 1 1 calc GR . . . .
H06P H 0.244388 1.170855 0.305823 0.240 Uiso 1 1 calc GR . . . .
H06Q H 0.302912 1.160816 0.346935 0.240 Uiso 1 1 calc GR . . . .
C06E C 0.4482(7) 0.2955(6) 0.0074(3) 0.144(5) Uani 1 1 d . U . . .
H06R H 0.399547 0.309940 -0.004786 0.216 Uiso 1 1 calc GR . . . .
H06S H 0.457941 0.263427 -0.012295 0.216 Uiso 1 1 calc GR . . . .
H06T H 0.492109 0.330354 0.015302 0.216 Uiso 1 1 calc GR . . . .
C06H C 0.1310(9) 0.5087(8) 0.5161(4) 0.181(6) Uani 1 1 d . . . . .
H06U H 0.075315 0.510352 0.513039 0.271 Uiso 1 1 calc GR . . . .
H06V H 0.148104 0.480639 0.534952 0.271 Uiso 1 1 calc GR . . . .
H06W H 0.138566 0.493426 0.489608 0.271 Uiso 1 1 calc GR . . . .
C06I C 0.1206(10) 0.9217(8) 0.2917(6) 0.158(5) Uani 1 1 d . . . . .
H06X H 0.162562 0.954318 0.288900 0.189 Uiso 1 1 calc R . . . .
C06J C 0.4243(8) 0.8039(6) 0.4498(4) 0.151(5) Uani 1 1 d . . . . .
H06Y H 0.370435 0.804155 0.451650 0.227 Uiso 1 1 calc GR . . . .
HD H 0.460350 0.836253 0.470962 0.227 Uiso 1 1 calc GR . . . .
HE H 0.438544 0.763410 0.453655 0.227 Uiso 1 1 calc GR . . . .
C06K C 0.7567(8) 0.0653(6) 0.2832(5) 0.187(7) Uani 1 1 d . . . . .
H06Z H 0.760391 0.097199 0.266253 0.280 Uiso 1 1 calc GR . . . .
HF H 0.784783 0.032453 0.275575 0.280 Uiso 1 1 calc GR . . . .
HG H 0.780165 0.083884 0.311800 0.280 Uiso 1 1 calc GR . . . .
C06L C 0.7302(11) 0.6760(11) 0.3525(7) 0.212(8) Uani 1 1 d . U . . .
C06M C 1.0281(7) 0.4249(6) 0.0416(4) 0.156(5) Uani 1 1 d . . . . .
H06 H 1.069638 0.428439 0.066914 0.234 Uiso 1 1 calc GR . . . .
HH H 1.051801 0.432827 0.019709 0.234 Uiso 1 1 calc GR . . . .
HI H 0.996952 0.383044 0.034708 0.234 Uiso 1 1 calc GR . . . .
C06N C 0.1201(8) 0.6189(7) 0.5394(4) 0.177(6) Uani 1 1 d . . . . .
H3AA H 0.150514 0.659776 0.552939 0.265 Uiso 1 1 calc GR . . . .
HJ H 0.088202 0.603028 0.556339 0.265 Uiso 1 1 calc GR . . . .
HK H 0.085658 0.622404 0.513092 0.265 Uiso 1 1 calc GR . . . .
C06P C 0.1607(15) 0.7257(10) 0.0086(6) 0.206(9) Uani 1 1 d . U . . .
C06Q C 1.0347(8) 0.0868(6) 0.2420(4) 0.168(6) Uani 1 1 d . . . . .
H4AA H 1.001790 0.077109 0.213872 0.253 Uiso 1 1 calc GR . . . .
HL H 1.052904 0.049292 0.250105 0.253 Uiso 1 1 calc GR . . . .
HM H 1.080143 0.118560 0.244151 0.253 Uiso 1 1 calc GR . . . .
C06R C 0.6626(7) -0.0112(7) 0.3062(5) 0.165(6) Uani 1 1 d . . . . .
H5AA H 0.687551 0.009558 0.334321 0.248 Uiso 1 1 calc GR . . . .
HN H 0.689674 -0.045213 0.299476 0.248 Uiso 1 1 calc GR . . . .
HO H 0.607364 -0.027736 0.303263 0.248 Uiso 1 1 calc GR . . . .
C06S C 0.1185(12) 0.7288(8) -0.0301(7) 0.191(7) Uani 1 1 d . U . . .
H8AA H 0.066729 0.737074 -0.032958 0.229 Uiso 1 1 calc R . . . .
C06T C 0.1420(11) 0.7214(8) -0.0649(5) 0.187(6) Uani 1 1 d . U . . .
H9AA H 0.104183 0.716458 -0.090370 0.225 Uiso 1 1 calc R . . . .
O06U O 0.7597(7) 0.7296(7) 0.3645(4) 0.232(6) Uani 1 1 d . U . . .
C06X C 0.4889(19) 1.0577(10) 0.1464(7) 0.294(15) Uani 1 1 d . . . . .
C06Y C 0.2432(13) 0.7228(8) 0.0098(6) 0.208(7) Uani 1 1 d . U . . .
H0BA H 0.281132 0.723872 0.034742 0.249 Uiso 1 1 calc R . . . .
C06Z C 0.2177(12) 0.7211(9) -0.0636(6) 0.181(7) Uani 1 1 d . U . . .
H1BA H 0.236824 0.722567 -0.086731 0.217 Uiso 1 1 calc R . . . .
C070 C 0.2503(8) 1.0667(6) 0.2543(5) 0.165(5) Uani 1 1 d . . . . .
H07A H 0.279733 1.047841 0.236899 0.248 Uiso 1 1 calc GR . . . .
H07B H 0.223911 1.097830 0.241263 0.248 Uiso 1 1 calc GR . . . .
H07C H 0.211004 1.034579 0.258349 0.248 Uiso 1 1 calc GR . . . .
C073 C 0.8425(12) 0.0958(8) 0.4265(7) 0.236(9) Uani 1 1 d . U . . .
H073 H 0.821995 0.066772 0.399894 0.284 Uiso 1 1 calc R . . . .
C075 C 0.9072(13) 0.7075(10) 0.0078(7) 0.328(9) Uani 1 1 d D U . . .
H07D H 0.937387 0.711264 -0.012080 0.492 Uiso 1 1 calc GR . . . .
H07E H 0.899023 0.664353 0.011937 0.492 Uiso 1 1 calc GR . . . .
H07F H 0.936211 0.734285 0.033663 0.492 Uiso 1 1 calc GR . . . .
C076 C 0.2646(12) 0.7185(9) -0.0265(7) 0.193(8) Uani 1 1 d . U . . .
H076 H 0.316978 0.713155 -0.025165 0.231 Uiso 1 1 calc R . . . .
C077 C -0.0596(8) 0.7284(7) 0.3284(5) 0.204(7) Uani 1 1 d . . . . .
H07G H -0.074735 0.689651 0.337551 0.306 Uiso 1 1 calc GR . . . .
H07H H -0.105384 0.748848 0.321287 0.306 Uiso 1 1 calc GR . . . .
H07I H -0.018262 0.755764 0.350254 0.306 Uiso 1 1 calc GR . . . .
C078 C 0.0731(10) 0.3368(8) 0.3951(6) 0.179(6) Uani 1 1 d . U . . .
H078 H 0.117200 0.331050 0.382695 0.214 Uiso 1 1 calc R . . . .
C07B C 0.2562(8) 0.2805(6) 0.5208(4) 0.181(6) Uani 1 1 d . U . . .
H07J H 0.230461 0.275401 0.542338 0.272 Uiso 1 1 calc GR . . . .
H07K H 0.231152 0.247786 0.497203 0.272 Uiso 1 1 calc GR . . . .
H07L H 0.251274 0.321090 0.512870 0.272 Uiso 1 1 calc GR . . . .
C07D C 0.3493(13) 0.2761(11) 0.5373(10) 0.37(2) Uani 1 1 d . U . . .
H07M H 0.356610 0.253637 0.511717 0.438 Uiso 1 1 calc R . . . .
C07F C 0.4489(14) 1.0826(8) 0.1628(6) 0.241(10) Uani 1 1 d . . . . .
H07N H 0.393647 1.066347 0.148427 0.362 Uiso 1 1 calc GR . . . .
H07O H 0.459878 1.127224 0.162869 0.362 Uiso 1 1 calc GR . . . .
H07P H 0.459377 1.075066 0.190800 0.362 Uiso 1 1 calc GR . . . .
C07H C 0.0910(8) 0.3988(8) 0.4250(5) 0.227(8) Uani 1 1 d . U . . .
H07Q H 0.097908 0.433293 0.410451 0.341 Uiso 1 1 calc GR . . . .
H07R H 0.139226 0.400167 0.446523 0.341 Uiso 1 1 calc GR . . . .
H07S H 0.047249 0.402150 0.437078 0.341 Uiso 1 1 calc GR . . . .
C07K C -0.0938(9) 0.6776(8) 0.2511(7) 0.225(8) Uani 1 1 d . . . . .
H07T H -0.069900 0.648900 0.235734 0.337 Uiso 1 1 calc GR . . . .
H07U H -0.114248 0.707227 0.234223 0.337 Uiso 1 1 calc GR . . . .
H07V H -0.136839 0.654251 0.258700 0.337 Uiso 1 1 calc GR . . . .
C07L C 0.0716(9) 0.8940(9) 0.2510(7) 0.222(9) Uani 1 1 d . . . . .
H07W H 0.093084 0.858827 0.240376 0.332 Uiso 1 1 calc GR . . . .
H07X H 0.070859 0.924986 0.233163 0.332 Uiso 1 1 calc GR . . . .
H07Y H 0.018043 0.879654 0.252159 0.332 Uiso 1 1 calc GR . . . .
C07Q C 0.0607(11) 0.2829(9) 0.4261(4) 0.246(8) Uani 1 1 d . U . . .
H07Z H 0.005883 0.276109 0.427156 0.369 Uiso 1 1 calc GR . . . .
HP H 0.095183 0.298437 0.453582 0.369 Uiso 1 1 calc GR . . . .
HQ H 0.073873 0.243691 0.415219 0.369 Uiso 1 1 calc GR . . . .
C07T C 0.0780(12) 0.9528(8) 0.3220(5) 0.249(10) Uani 1 1 d . . . . .
H07 H 0.034873 0.922336 0.324306 0.373 Uiso 1 1 calc GR . . . .
HR H 0.057071 0.988074 0.311728 0.373 Uiso 1 1 calc GR . . . .
HS H 0.115634 0.967147 0.348759 0.373 Uiso 1 1 calc GR . . . .
C07V C 0.9191(13) 0.1218(16) 0.4295(9) 0.43(2) Uani 1 1 d . U . . .
H6AA H 0.919686 0.144883 0.407180 0.642 Uiso 1 1 calc GR . . . .
HT H 0.950545 0.088970 0.427836 0.642 Uiso 1 1 calc GR . . . .
HU H 0.941189 0.150112 0.455482 0.642 Uiso 1 1 calc GR . . . .
C07W C 0.5115(14) 1.0814(7) 0.1094(5) 0.273(11) Uani 1 1 d . . . . .
H7AA H 0.565414 1.075963 0.110226 0.410 Uiso 1 1 calc GR . . . .
HV H 0.507692 1.125410 0.110738 0.410 Uiso 1 1 calc GR . . . .
HW H 0.475509 1.057625 0.084058 0.410 Uiso 1 1 calc GR . . . .
C080 C 0.3550(10) 0.2202(7) 0.5638(6) 0.240(8) Uani 1 1 d . U . . .
H08A H 0.405911 0.228353 0.584323 0.360 Uiso 1 1 calc GR . . . .
H08B H 0.349909 0.180763 0.545731 0.360 Uiso 1 1 calc GR . . . .
H08C H 0.312727 0.217794 0.577201 0.360 Uiso 1 1 calc GR . . . .
C081 C 0.2145(14) 0.9210(9) 0.1271(5) 0.252(8) Uani 1 1 d D U . . .
H081 H 0.161310 0.896107 0.123087 0.302 Uiso 1 1 calc R . . . .
C2 C 0.3960(16) 0.2066(7) 0.0409(6) 0.300(13) Uani 1 1 d . U . . .
H2A H 0.362663 0.206279 0.059498 0.449 Uiso 1 1 calc GR . . . .
H2B H 0.432196 0.177280 0.046664 0.449 Uiso 1 1 calc GR . . . .
H2C H 0.362932 0.194475 0.012815 0.449 Uiso 1 1 calc GR . . . .
C7 C 0.8200(11) 0.0596(9) 0.4609(6) 0.274(10) Uani 1 1 d . U . . .
H7A H 0.839424 0.086831 0.487440 0.411 Uiso 1 1 calc GR . . . .
H7B H 0.844060 0.022306 0.461691 0.411 Uiso 1 1 calc GR . . . .
H7C H 0.762767 0.047804 0.454392 0.411 Uiso 1 1 calc GR . . . .
C16 C 0.8387(12) 0.7244(8) -0.0056(6) 0.285(7) Uani 1 1 d D U . . .
H16 H 0.800578 0.699919 -0.030998 0.343 Uiso 1 1 calc R . . . .
C18 C 0.216(2) 0.9498(12) 0.0857(6) 0.436(17) Uani 1 1 d D U . . .
H18A H 0.178766 0.922285 0.062158 0.655 Uiso 1 1 calc GR . . . .
H18B H 0.268891 0.953371 0.082076 0.655 Uiso 1 1 calc GR . . . .
H18C H 0.200779 0.990869 0.088186 0.655 Uiso 1 1 calc GR . . . .
C0AA C 0.8784(15) 0.7948(9) -0.0055(9) 0.399(13) Uani 1 1 d D U . . .
H0AB H 0.840777 0.814323 -0.023404 0.599 Uiso 1 1 calc GR . . . .
H0AC H 0.925432 0.794217 -0.015197 0.599 Uiso 1 1 calc GR . . . .
H0AD H 0.893040 0.818481 0.022176 0.599 Uiso 1 1 calc GR . . . .
C4 C 0.2362(15) 0.9640(10) 0.1663(6) 0.306(11) Uani 1 1 d . U . . .
H4A H 0.263414 0.943613 0.187890 0.459 Uiso 1 1 calc GR . . . .
H4B H 0.188588 0.975432 0.172293 0.459 Uiso 1 1 calc GR . . . .
H4C H 0.270873 1.001295 0.164806 0.459 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
Fe01 Fe02 2.455(3) . ?
Fe01 S003 2.239(4) . ?
Fe01 S004 2.219(4) . ?
Fe01 C03Y 1.704(14) . ?
Fe01 C04K 1.769(14) . ?
Fe01 C05I 1.774(13) . ?
Fe02 S003 2.265(4) . ?
Fe02 S004 2.220(4) . ?
Fe02 C063 1.829(14) . ?
Fe02 C069 1.765(14) . ?
Fe02 C06L 1.69(2) . ?
S003 C05D 1.929(10) . ?
S004 C057 1.857(11) . ?
O005 C02G 1.350(12) . ?
O005 C04M 1.446(10) . ?
Cl00 C06P 1.660(16) . ?
O007 C02M 1.201(10) . ?
O008 C03N 1.320(12) . ?
O008 C03Q 1.494(10) . ?
O009 C02E 1.362(11) . ?
O009 C04P 1.457(11) . ?
N00A C020 1.342(11) . ?
N00A C025 1.335(11) . ?
O00B C02D 1.215(11) . ?
O00C C03E 1.283(10) . ?
O00D C028 1.217(11) . ?
O00E C034 1.348(12) . ?
O00E C05Y 1.418(12) . ?
N00F C01T 1.269(10) . ?
N00F C032 1.388(11) . ?
N00G C026 1.290(11) . ?
N00G C02T 1.374(11) . ?
O00H C03Z 1.436(12) . ?
O00H C05E 1.325(13) . ?
N00I C028 1.377(12) . ?
N00I C02J 1.454(11) . ?
O00J C03R 1.325(11) . ?
O00J C05U 1.436(13) . ?
O00K C03H 1.328(13) . ?
O00K C054 1.510(11) . ?
N00M C03K 1.467(14) . ?
N00M C049 1.305(12) . ?
N00N C024 1.362(11) . ?
N00N C03J 1.315(11) . ?
O00O C046 1.303(17) . ?
O00O C06J 1.452(12) . ?
N00P C02N 1.322(11) . ?
N00P C02Z 1.311(11) . ?
N00Q C020 1.410(11) . ?
N00Q C02M 1.371(13) . ?
N00R C02Z 1.381(11) . ?
N00R C03E 1.341(13) . ?
N00S C02Q 1.303(13) . ?
N00S C03A 1.323(13) . ?
N00T C02C 1.289(12) . ?
N00T C02V 1.350(12) . ?
N00U C01M 1.361(11) . ?
N00U C02J 1.302(12) . ?
N00V C02O 1.405(11) . ?
N00V C035 1.295(11) . ?
O00W C02L 1.305(12) . ?
O00W C05A 1.472(10) . ?
O00X C048 1.339(12) . ?
O00X C067 1.471(12) . ?
O00Y C022 1.305(12) . ?
O00Y C04J 1.453(11) . ?
N00Z C01U 1.393(11) . ?
N00Z C02F 1.343(11) . ?
N010 C01N 1.354(12) . ?
N010 C03L 1.328(11) . ?
N011 C01N 1.321(12) . ?
N011 C02Y 1.330(13) . ?
N012 C025 1.413(12) . ?
N012 C03G 1.318(12) . ?
N013 C01T 1.402(11) . ?
N013 C02D 1.351(11) . ?
O014 C049 1.199(12) . ?
N015 C02A 1.308(13) . ?
N015 C02W 1.388(12) . ?
O016 C03P 1.390(13) . ?
O016 C05Z 1.437(11) . ?
O017 C03G 1.229(11) . ?
O018 C03O 1.432(12) . ?
O018 C05M 1.499(12) . ?
O019 C04T 1.351(15) . ?
O019 C064 1.469(12) . ?
N01A C038 1.327(12) . ?
N01A C04A 1.346(13) . ?
N01B C02Q 1.455(14) . ?
N01B C03U 1.350(13) . ?
N01C C03V 1.350(12) . ?
N01C C044 1.291(12) . ?
O01D C04Z 1.216(13) . ?
O01E C04K 1.181(11) . ?
N01F C02P 1.295(13) . ?
N01F C044 1.429(13) . ?
O01G C03U 1.203(12) . ?
O01H C03C 1.203(12) . ?
N01I O01L 1.236(12) . ?
N01I O01X 1.201(15) . ?
N01I C03I 1.390(18) . ?
N01J C04B 1.383(13) . ?
N01J C04O 1.277(14) . ?
O01K C02P 1.281(12) . ?
C01M C01P 1.377(12) . ?
C01M C029 1.367(12) . ?
C01N C02U 1.393(14) . ?
N01O C03A 1.336(14) . ?
N01O C05J 1.328(14) . ?
C01P C02L 1.441(13) . ?
C01P C041 1.405(12) . ?
O01Q C056 1.316(15) . ?
O01Q C06A 1.454(15) . ?
C01R C02E 1.405(12) . ?
C01R C032 1.464(12) . ?
C01R C033 1.410(12) . ?
O01S C03M 1.438(12) . ?
O01S C06C 1.451(12) . ?
C01T C021 1.417(11) . ?
C01U C02H 1.413(11) . ?
C01U C02S 1.368(12) . ?
N01V C057 1.354(12) . ?
N01V C05D 1.403(12) . ?
N01V C05Q 1.490(12) . ?
N01W C02Y 1.354(13) . ?
N01W C04Z 1.385(13) . ?
N01Y C05B 1.359(15) . ?
N01Y C05O 1.364(14) . ?
O01Z C05I 1.142(11) . ?
C020 C04E 1.426(13) . ?
C021 C02E 1.357(12) . ?
C022 C04L 1.382(14) . ?
C022 C04Q 1.357(15) . ?
N023 C03C 1.309(12) . ?
N023 C04W 1.442(14) . ?
C024 C031 1.427(13) . ?
C024 C03F 1.387(12) . ?
C025 C04R 1.329(12) . ?
C026 C02D 1.498(13) . ?
C026 C04G 1.443(12) . ?
O027 C046 1.222(12) . ?
C028 C03J 1.501(14) . ?
C029 C02T 1.408(12) . ?
C02A C03U 1.519(15) . ?
C02A C04H 1.360(13) . ?
C02B C02T 1.402(12) . ?
C02B C03R 1.457(12) . ?
C02B C041 1.388(12) . ?
C02C C02M 1.475(15) . ?
C02C C045 1.485(14) . ?
C02F C03E 1.453(13) . ?
C02F C03T 1.433(13) . ?
C02G C02I 1.414(13) . ?
C02G C030 1.375(12) . ?
C02H C032 1.412(12) . ?
C02I C02N 1.450(12) . ?
C02I C03S 1.350(12) . ?
C02J C03W 1.408(13) . ?
O02K C03Y 1.186(12) . ?
C02L C03W 1.368(13) . ?
C02N C02X 1.364(12) . ?
C02O C02X 1.403(12) . ?
C02O C042 1.421(12) . ?
C02P C035 1.430(14) . ?
C02Q C050 1.397(15) . ?
C02R C03H 1.428(17) . ?
C02R C04B 1.423(15) . ?
C02R C04C 1.336(15) . ?
C02S C033 1.386(12) . ?
C02S C03N 1.477(13) . ?
C02U C04U 1.420(15) . ?
C02U C05E 1.391(14) . ?
C02V C03B 1.415(15) . ?
C02V C03K 1.401(14) . ?
C02W C03F 1.404(13) . ?
C02W C04D 1.434(14) . ?
C02Y C05G 1.420(14) . ?
C02Z C030 1.430(12) . ?
C031 C034 1.391(15) . ?
C031 C04F 1.353(14) . ?
C034 C053 1.350(14) . ?
C035 C04I 1.386(12) . ?
C036 C03P 1.390(14) . ?
C036 C044 1.476(13) . ?
C037 C03A 1.450(16) . ?
C037 C04T 1.444(18) . ?
C037 C05H 1.380(14) . ?
C038 C049 1.531(15) . ?
C038 C04L 1.392(13) . ?
C039 C03B 1.318(14) . ?
C039 C05F 1.346(14) . ?
C03B C03O 1.428(15) . ?
C03C C05O 1.508(16) . ?
C03D C03P 1.349(14) . ?
C03D C03V 1.408(14) . ?
C03D C04C 1.376(15) . ?
C03F C05Q 1.557(13) . ?
C03G C03L 1.516(14) . ?
C03H C05C 1.313(16) . ?
C03I C04N 1.382(16) . ?
C03I C05B 1.469(18) . ?
C03J C053 1.457(13) . ?
C03K C03X 1.395(14) . ?
C03L C04S 1.452(14) . ?
C03M C04D 1.429(15) . ?
C03M C04H 1.402(14) . ?
C03N C03T 1.320(12) . ?
C03O C045 1.373(14) . ?
C03Q C060 1.558(14) . ?
C03R C04G 1.337(12) . ?
C03S C042 1.396(12) . ?
C03V C040 1.405(13) . ?
C03X C05F 1.466(14) . ?
C03Z C05L 1.509(14) . ?
C040 C04B 1.367(14) . ?
C042 C048 1.423(13) . ?
C043 C04E 1.334(13) . ?
C043 C04R 1.456(12) . ?
C046 C04O 1.466(19) . ?
C047 C04T 1.371(16) . ?
C047 C05J 1.398(16) . ?
C048 C04I 1.384(13) . ?
C04A C04Q 1.425(15) . ?
C04A C04W 1.409(15) . ?
C04D C04F 1.358(14) . ?
C04J C066 1.521(14) . ?
C04M C05P 1.498(12) . ?
C04N C04X 1.409(17) . ?
C04O C05C 1.449(16) . ?
C04P C073 1.598(17) . ?
C04Q C05W 1.504(16) . ?
C04S C05E 1.379(14) . ?
C04U C05G 1.360(15) . ?
C04V C056 1.376(17) . ?
C04V C05O 1.353(15) . ?
C04W C05X 1.402(14) . ?
C04X C061 1.340(16) . ?
C04Y C056 1.398(18) . ?
C04Y C05B 1.361(17) . ?
C04Y C061 1.457(19) . ?
C04Z C05J 1.530(15) . ?
C050 C05H 1.307(14) . ?
C051 C054 1.504(13) . ?
C051 C06D 1.552(13) . ?
C051 C070 1.512(15) . ?
C052 C05V 1.500(15) . ?
C052 C064 1.542(15) . ?
C052 C068 1.562(14) . ?
O055 C063 1.169(14) . ?
O058 C069 1.149(12) . ?
C05A C05R 1.515(13) . ?
C05L C06K 1.544(14) . ?
C05L C06R 1.552(15) . ?
C05M C065 1.621(15) . ?
C05N C05P 1.535(13) . ?
C05P C06M 1.520(13) . ?
C05R C06H 1.470(15) . ?
C05R C06N 1.565(14) . ?
C05T C05W 1.346(14) . ?
C05T C05X 1.384(14) . ?
C05U C07D 1.221(19) . ?
C05Y C06I 1.560(16) . ?
C05Z C06X 1.498(18) . ?
C060 C062 1.531(15) . ?
C060 C06Q 1.537(14) . ?
C065 C077 1.499(16) . ?
C065 C07K 1.567(17) . ?
C066 C06E 1.543(14) . ?
C066 C2 1.406(17) . ?
C067 C16 1.706(14) . ?
C06A C078 1.310(16) . ?
C06C C081 1.557(18) . ?
C06I C07L 1.429(17) . ?
C06I C07T 1.546(16) . ?
C06L O06U 1.179(18) . ?
C06P C06S 1.35(2) . ?
C06P C06Y 1.44(2) . ?
C06S C06T 1.337(19) . ?
C06T C06Z 1.314(19) . ?
C06X C07F 1.140(17) . ?
C06X C07W 1.536(19) . ?
C06Y C076 1.36(2) . ?
C06Z C076 1.33(2) . ?
C073 C07V 1.36(2) . ?
C073 C7 1.59(2) . ?
C075 C16 1.290(15) . ?
C078 C07H 1.513(18) . ?
C078 C07Q 1.701(19) . ?
C07B C07D 1.61(2) . ?
C07D C080 1.60(2) . ?
C081 C18 1.612(14) . ?
C081 C4 1.45(2) . ?
C16 C0AA 1.590(16) . ?

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
S003 Fe01 Fe02 57.48(13) . . ?
S004 Fe01 Fe02 56.45(11) . . ?
S004 Fe01 S003 84.81(14) . . ?
C03Y Fe01 Fe02 154.9(4) . . ?
C03Y Fe01 S003 110.2(5) . . ?
C03Y Fe01 S004 103.4(5) . . ?
C03Y Fe01 C04K 102.1(7) . . ?
C03Y Fe01 C05I 94.0(7) . . ?
C04K Fe01 Fe02 98.7(5) . . ?
C04K Fe01 S003 85.7(4) . . ?
C04K Fe01 S004 154.5(5) . . ?
C04K Fe01 C05I 89.7(6) . . ?
C05I Fe01 Fe02 100.0(5) . . ?
C05I Fe01 S003 155.8(5) . . ?
C05I Fe01 S004 89.4(5) . . ?
S003 Fe02 Fe01 56.47(11) . . ?
S004 Fe02 Fe01 56.41(11) . . ?
S004 Fe02 S003 84.18(13) . . ?
C063 Fe02 Fe01 107.2(7) . . ?
C063 Fe02 S003 162.4(7) . . ?
C063 Fe02 S004 91.5(6) . . ?
C069 Fe02 Fe01 102.2(6) . . ?
C069 Fe02 S003 88.9(5) . . ?
C069 Fe02 S004 157.6(6) . . ?
C069 Fe02 C063 88.7(7) . . ?
C06L Fe02 Fe01 153.1(6) . . ?
C06L Fe02 S003 104.2(7) . . ?
C06L Fe02 S004 107.1(6) . . ?
C06L Fe02 C063 93.4(10) . . ?
C06L Fe02 C069 95.3(8) . . ?
Fe01 S003 Fe02 66.05(13) . . ?
C05D S003 Fe01 112.5(4) . . ?
C05D S003 Fe02 110.8(4) . . ?
Fe01 S004 Fe02 67.14(12) . . ?
C057 S004 Fe01 114.5(5) . . ?
C057 S004 Fe02 109.8(4) . . ?
C02G O005 C04M 117.4(9) . . ?
C03N O008 C03Q 117.3(9) . . ?
C02E O009 C04P 117.2(9) . . ?
C025 N00A C020 116.6(9) . . ?
C034 O00E C05Y 118.5(11) . . ?
C01T N00F C032 117.3(9) . . ?
C026 N00G C02T 116.6(9) . . ?
C05E O00H C03Z 120.7(11) . . ?
C028 N00I C02J 131.6(10) . . ?
C03R O00J C05U 114.4(9) . . ?
C03H O00K C054 119.1(12) . . ?
C049 N00M C03K 125.9(11) . . ?
C03J N00N C024 117.8(9) . . ?
C046 O00O C06J 116.2(12) . . ?
C02Z N00P C02N 117.6(9) . . ?
C02M N00Q C020 128.7(10) . . ?
C03E N00R C02Z 131.5(10) . . ?
C02Q N00S C03A 117.1(13) . . ?
C02C N00T C02V 121.0(10) . . ?
C02J N00U C01M 113.8(9) . . ?
C035 N00V C02O 119.1(10) . . ?
C02L O00W C05A 117.4(9) . . ?
C048 O00X C067 117.8(10) . . ?
C022 O00Y C04J 121.5(10) . . ?
C02F N00Z C01U 115.7(9) . . ?
C03L N010 C01N 119.8(11) . . ?
C01N N011 C02Y 119.9(11) . . ?
C03G N012 C025 129.8(9) . . ?
C02D N013 C01T 134.0(9) . . ?
C02A N015 C02W 118.5(10) . . ?
C03P O016 C05Z 122.0(11) . . ?
C03O O018 C05M 113.2(10) . . ?
C04T O019 C064 118.5(12) . . ?
C038 N01A C04A 116.9(11) . . ?
C03U N01B C02Q 125.9(12) . . ?
C044 N01C C03V 116.9(10) . . ?
C02P N01F C044 134.2(11) . . ?
O01L N01I C03I 113.1(16) . . ?
O01X N01I O01L 123.9(17) . . ?
O01X N01I C03I 122.9(15) . . ?
C04O N01J C04B 115.4(11) . . ?
N00U C01M C01P 123.2(11) . . ?
N00U C01M C029 115.9(11) . . ?
C029 C01M C01P 120.7(12) . . ?
N010 C01N C02U 119.4(14) . . ?
N011 C01N N010 116.7(12) . . ?
N011 C01N C02U 123.6(12) . . ?
C05J N01O C03A 115.7(13) . . ?
C01M C01P C02L 120.3(13) . . ?
C01M C01P C041 118.5(11) . . ?
C041 C01P C02L 121.1(12) . . ?
C056 O01Q C06A 128.3(15) . . ?
C02E C01R C032 118.6(10) . . ?
C02E C01R C033 125.1(11) . . ?
C033 C01R C032 116.0(11) . . ?
C03M O01S C06C 117.5(10) . . ?
N00F C01T N013 114.1(9) . . ?
N00F C01T C021 128.0(10) . . ?
N013 C01T C021 117.9(10) . . ?
N00Z C01U C02H 114.8(10) . . ?
C02S C01U N00Z 125.6(10) . . ?
C02S C01U C02H 119.7(11) . . ?
C057 N01V C05D 117.6(11) . . ?
C057 N01V C05Q 118.4(10) . . ?
C05D N01V C05Q 120.0(11) . . ?
C02Y N01W C04Z 129.5(12) . . ?
C05B N01Y C05O 115.8(14) . . ?
N00A C020 N00Q 111.0(11) . . ?
N00A C020 C04E 120.7(10) . . ?
N00Q C020 C04E 127.9(12) . . ?
C02E C021 C01T 117.0(9) . . ?
O00Y C022 C04L 125.2(14) . . ?
O00Y C022 C04Q 116.3(13) . . ?
C04Q C022 C04L 118.5(12) . . ?
C03C N023 C04W 135.5(12) . . ?
N00N C024 C031 123.5(11) . . ?
N00N C024 C03F 118.7(11) . . ?
C03F C024 C031 117.7(12) . . ?
N00A C025 N012 110.6(11) . . ?
C04R C025 N00A 126.9(11) . . ?
C04R C025 N012 122.6(11) . . ?
N00G C026 C02D 116.6(12) . . ?
N00G C026 C04G 124.3(10) . . ?
C04G C026 C02D 119.0(13) . . ?
O00D C028 N00I 124.0(12) . . ?
O00D C028 C03J 123.0(12) . . ?
N00I C028 C03J 113.0(11) . . ?
C01M C029 C02T 122.0(10) . . ?
N015 C02A C03U 120.3(12) . . ?
N015 C02A C04H 127.0(13) . . ?
C04H C02A C03U 112.7(14) . . ?
C02T C02B C03R 116.7(11) . . ?
C041 C02B C02T 119.7(11) . . ?
C041 C02B C03R 123.6(11) . . ?
N00T C02C C02M 122.6(12) . . ?
N00T C02C C045 122.7(12) . . ?
C02M C02C C045 114.7(14) . . ?
O00B C02D N013 125.4(10) . . ?
O00B C02D C026 123.4(11) . . ?
N013 C02D C026 111.0(11) . . ?
O009 C02E C01R 112.1(11) . . ?
C021 C02E O009 128.2(11) . . ?
C021 C02E C01R 119.6(9) . . ?
N00Z C02F C03E 112.4(11) . . ?
N00Z C02F C03T 121.7(11) . . ?
C03T C02F C03E 125.8(13) . . ?
O005 C02G C02I 115.3(12) . . ?
O005 C02G C030 124.4(11) . . ?
C030 C02G C02I 120.3(11) . . ?
C032 C02H C01U 118.7(10) . . ?
C02G C02I C02N 117.0(12) . . ?
C03S C02I C02G 124.0(11) . . ?
C03S C02I C02N 118.9(11) . . ?
N00U C02J N00I 110.6(11) . . ?
N00U C02J C03W 129.3(10) . . ?
C03W C02J N00I 119.9(13) . . ?
O00W C02L C01P 116.8(12) . . ?
O00W C02L C03W 126.7(12) . . ?
C03W C02L C01P 116.5(12) . . ?
O007 C02M N00Q 123.7(13) . . ?
O007 C02M C02C 123.7(15) . . ?
N00Q C02M C02C 112.6(10) . . ?
N00P C02N C02I 122.8(11) . . ?
N00P C02N C02X 118.4(11) . . ?
C02X C02N C02I 118.7(11) . . ?
N00V C02O C042 119.3(12) . . ?
C02X C02O N00V 119.3(12) . . ?
C02X C02O C042 121.3(10) . . ?
N01F C02P C035 117.2(13) . . ?
O01K C02P N01F 121.7(13) . . ?
O01K C02P C035 120.9(14) . . ?
N00S C02Q N01B 109.8(15) . . ?
N00S C02Q C050 127.7(14) . . ?
C050 C02Q N01B 122.5(17) . . ?
C04B C02R C03H 115.1(16) . . ?
C04C C02R C03H 123.6(17) . . ?
C04C C02R C04B 121.3(13) . . ?
C01U C02S C033 123.0(11) . . ?
C01U C02S C03N 116.9(12) . . ?
C033 C02S C03N 120.1(12) . . ?
N00G C02T C029 117.9(11) . . ?
N00G C02T C02B 124.3(10) . . ?
C02B C02T C029 117.7(11) . . ?
C01N C02U C04U 116.1(14) . . ?
C05E C02U C01N 122.6(14) . . ?
C05E C02U C04U 121.3(14) . . ?
N00T C02V C03B 122.5(13) . . ?
N00T C02V C03K 119.9(13) . . ?
C03K C02V C03B 117.6(14) . . ?
N015 C02W C03F 119.6(12) . . ?
N015 C02W C04D 119.7(12) . . ?
C03F C02W C04D 120.6(12) . . ?
C02N C02X C02O 120.8(10) . . ?
N011 C02Y N01W 116.9(13) . . ?
N011 C02Y C05G 121.2(14) . . ?
N01W C02Y C05G 121.6(14) . . ?
N00P C02Z N00R 112.9(11) . . ?
N00P C02Z C030 126.1(11) . . ?
N00R C02Z C030 120.7(12) . . ?
C02G C030 C02Z 116.0(11) . . ?
C034 C031 C024 115.8(12) . . ?
C04F C031 C024 122.5(12) . . ?
C04F C031 C034 121.6(14) . . ?
N00F C032 C01R 119.5(10) . . ?
N00F C032 C02H 118.9(10) . . ?
C02H C032 C01R 121.6(11) . . ?
C02S C033 C01R 120.9(10) . . ?
O00E C034 C031 116.5(14) . . ?
O00E C034 C053 120.6(16) . . ?
C053 C034 C031 122.9(12) . . ?
N00V C035 C02P 118.6(12) . . ?
N00V C035 C04I 124.2(11) . . ?
C04I C035 C02P 117.3(13) . . ?
C03P C036 C044 115.3(11) . . ?
C04T C037 C03A 117.0(16) . . ?
C05H C037 C03A 121.2(14) . . ?
C05H C037 C04T 121.5(16) . . ?
N01A C038 C049 116.0(14) . . ?
N01A C038 C04L 124.7(11) . . ?
C04L C038 C049 119.3(14) . . ?
C03B C039 C05F 119.7(14) . . ?
N00S C03A N01O 118.6(15) . . ?
N00S C03A C037 118.2(16) . . ?
N01O C03A C037 123.2(15) . . ?
C02V C03B C03O 115.7(14) . . ?
C039 C03B C02V 123.9(14) . . ?
C039 C03B C03O 120.4(16) . . ?
O01H C03C N023 123.9(13) . . ?
O01H C03C C05O 121.3(14) . . ?
N023 C03C C05O 114.5(14) . . ?
C03P C03D C03V 118.8(14) . . ?
C03P C03D C04C 121.6(15) . . ?
C04C C03D C03V 119.4(13) . . ?
O00C C03E N00R 123.2(12) . . ?
O00C C03E C02F 116.9(14) . . ?
N00R C03E C02F 119.8(10) . . ?
C024 C03F C02W 119.3(11) . . ?
C024 C03F C05Q 119.4(11) . . ?
C02W C03F C05Q 121.1(11) . . ?
N012 C03G C03L 111.9(11) . . ?
O017 C03G N012 127.0(11) . . ?
O017 C03G C03L 121.0(12) . . ?
O00K C03H C02R 114.4(16) . . ?
C05C C03H O00K 123.1(18) . . ?
C05C C03H C02R 121.9(14) . . ?
N01I C03I C05B 120.6(16) . . ?
C04N C03I N01I 123.6(17) . . ?
C04N C03I C05B 115.8(16) . . ?
N00N C03J C028 118.4(12) . . ?
N00N C03J C053 123.2(11) . . ?
C053 C03J C028 118.4(13) . . ?
C02V C03K N00M 115.1(14) . . ?
C03X C03K N00M 124.0(14) . . ?
C03X C03K C02V 120.4(13) . . ?
N010 C03L C03G 117.3(12) . . ?
N010 C03L C04S 122.4(11) . . ?
C04S C03L C03G 120.1(14) . . ?
C04D C03M O01S 111.3(13) . . ?
C04H C03M O01S 129.1(14) . . ?
C04H C03M C04D 119.3(12) . . ?
O008 C03N C02S 116.7(12) . . ?
O008 C03N C03T 125.8(12) . . ?
C03T C03N C02S 117.4(11) . . ?
C03B C03O O018 114.0(14) . . ?
C045 C03O O018 123.1(14) . . ?
C045 C03O C03B 122.8(12) . . ?
O016 C03P C036 118.5(15) . . ?
C03D C03P O016 120.9(14) . . ?
C03D C03P C036 120.7(13) . . ?
O008 C03Q C060 103.7(8) . . ?
O00J C03R C02B 113.9(11) . . ?
O00J C03R C04G 127.9(12) . . ?
C04G C03R C02B 118.2(10) . . ?
C02I C03S C042 124.3(10) . . ?
C03N C03T C02F 122.6(11) . . ?
N01B C03U C02A 110.4(12) . . ?
O01G C03U N01B 130.6(14) . . ?
O01G C03U C02A 119.1(15) . . ?
N01C C03V C03D 123.7(14) . . ?
N01C C03V C040 118.0(13) . . ?
C040 C03V C03D 118.4(13) . . ?
C02L C03W C02J 116.6(11) . . ?
C03K C03X C05F 117.1(12) . . ?
O02K C03Y Fe01 175.2(14) . . ?
O00H C03Z C05L 107.5(11) . . ?
C04B C040 C03V 121.7(12) . . ?
C02B C041 C01P 121.4(10) . . ?
C02O C042 C048 120.0(12) . . ?
C03S C042 C02O 115.8(10) . . ?
C03S C042 C048 124.2(12) . . ?
C04E C043 C04R 116.9(10) . . ?
N01C C044 N01F 116.8(11) . . ?
N01C C044 C036 124.5(12) . . ?
N01F C044 C036 118.7(13) . . ?
C03O C045 C02C 114.9(12) . . ?
O00O C046 C04O 119.5(13) . . ?
O027 C046 O00O 119.3(19) . . ?
O027 C046 C04O 121.1(18) . . ?
C04T C047 C05J 117.1(15) . . ?
O00X C048 C042 115.0(12) . . ?
O00X C048 C04I 128.0(13) . . ?
C04I C048 C042 116.8(11) . . ?
N00M C049 C038 110.2(12) . . ?
O014 C049 N00M 127.2(13) . . ?
O014 C049 C038 122.5(13) . . ?
N01A C04A C04Q 121.4(13) . . ?
N01A C04A C04W 116.5(15) . . ?
C04W C04A C04Q 122.1(16) . . ?
N01J C04B C02R 124.0(14) . . ?
C040 C04B N01J 118.2(16) . . ?
C040 C04B C02R 117.7(15) . . ?
C02R C04C C03D 121.5(12) . . ?
C03M C04D C02W 118.2(14) . . ?
C04F C04D C02W 118.7(12) . . ?
C04F C04D C03M 123.1(15) . . ?
C043 C04E C020 121.5(11) . . ?
C031 C04F C04D 120.8(12) . . ?
C03R C04G C026 119.8(10) . . ?
C02A C04H C03M 117.1(12) . . ?
C048 C04I C035 120.6(11) . . ?
O00Y C04J C066 109.1(10) . . ?
O01E C04K Fe01 172.7(12) . . ?
C022 C04L C038 118.3(11) . . ?
O005 C04M C05P 105.1(8) . . ?
C03I C04N C04X 123.8(15) . . ?
N01J C04O C046 114.9(15) . . ?
N01J C04O C05C 126.4(13) . . ?
C05C C04O C046 118.7(17) . . ?
O009 C04P C073 102.5(10) . . ?
C022 C04Q C04A 119.9(14) . . ?
C022 C04Q C05W 125.1(15) . . ?
C04A C04Q C05W 115.0(16) . . ?
C025 C04R C043 117.4(10) . . ?
C05E C04S C03L 117.7(12) . . ?
O019 C04T C037 117.8(15) . . ?
O019 C04T C047 123.2(18) . . ?
C047 C04T C037 118.9(16) . . ?
C05G C04U C02U 120.7(13) . . ?
C05O C04V C056 115.6(15) . . ?
C04A C04W N023 121.5(13) . . ?
C05X C04W N023 118.5(15) . . ?
C05X C04W C04A 119.7(15) . . ?
C061 C04X C04N 119.7(15) . . ?
C056 C04Y C061 116(2) . . ?
C05B C04Y C056 123.1(19) . . ?
C05B C04Y C061 120.3(17) . . ?
O01D C04Z N01W 125.3(14) . . ?
O01D C04Z C05J 122.9(13) . . ?
N01W C04Z C05J 111.7(14) . . ?
C05H C050 C02Q 117.1(13) . . ?
C054 C051 C06D 103.9(10) . . ?
C054 C051 C070 108.9(10) . . ?
C070 C051 C06D 110.8(12) . . ?
C05V C052 C064 111.8(11) . . ?
C05V C052 C068 115.9(12) . . ?
C064 C052 C068 103.3(11) . . ?
C034 C053 C03J 116.8(11) . . ?
C051 C054 O00K 105.7(9) . . ?
O01Q C056 C04V 119(2) . . ?
O01Q C056 C04Y 122(2) . . ?
C04V C056 C04Y 118.0(16) . . ?
N01V C057 S004 117.8(9) . . ?
O00W C05A C05R 107.1(9) . . ?
N01Y C05B C03I 120.5(17) . . ?
N01Y C05B C04Y 119.2(19) . . ?
C04Y C05B C03I 120.3(18) . . ?
C03H C05C C04O 116.9(14) . . ?
N01V C05D S003 115.9(8) . . ?
O00H C05E C02U 118.9(14) . . ?
O00H C05E C04S 123.5(16) . . ?
C04S C05E C02U 117.6(13) . . ?
C039 C05F C03X 121.3(12) . . ?
C04U C05G C02Y 118.3(14) . . ?
C050 C05H C037 118.7(13) . . ?
O01Z C05I Fe01 175.6(14) . . ?
N01O C05J C047 127.9(15) . . ?
N01O C05J C04Z 115.7(15) . . ?
C047 C05J C04Z 116.4(16) . . ?
C03Z C05L C06K 109.5(10) . . ?
C03Z C05L C06R 105.3(12) . . ?
C06K C05L C06R 108.7(12) . . ?
O018 C05M C065 98.7(10) . . ?
N01Y C05O C03C 112.9(17) . . ?
C04V C05O N01Y 127.8(14) . . ?
C04V C05O C03C 119.1(16) . . ?
C04M C05P C05N 110.5(10) . . ?
C04M C05P C06M 105.6(9) . . ?
C06M C05P C05N 110.4(10) . . ?
N01V C05Q C03F 108.3(9) . . ?
C05A C05R C06N 106.0(11) . . ?
C06H C05R C05A 108.3(12) . . ?
C06H C05R C06N 108.2(11) . . ?
C05W C05T C05X 122.9(13) . . ?
C07D C05U O00J 115.3(15) . . ?
C05T C05W C04Q 120.3(13) . . ?
C05T C05X C04W 119.8(13) . . ?
O00E C05Y C06I 108.1(10) . . ?
O016 C05Z C06X 108.6(11) . . ?
C062 C060 C03Q 109.6(11) . . ?
C062 C060 C06Q 111.9(12) . . ?
C06Q C060 C03Q 102.9(11) . . ?
C04X C061 C04Y 119.8(17) . . ?
O055 C063 Fe02 162.6(19) . . ?
O019 C064 C052 106.4(11) . . ?
C077 C065 C05M 103.8(12) . . ?
C077 C065 C07K 115.0(13) . . ?
C07K C065 C05M 109.2(12) . . ?
C04J C066 C06E 103.6(11) . . ?
C2 C066 C04J 112.6(13) . . ?
C2 C066 C06E 119.0(13) . . ?
O00X C067 C16 104.8(10) . . ?
O058 C069 Fe02 174.5(17) . . ?
C078 C06A O01Q 109.1(16) . . ?
O01S C06C C081 103.2(11) . . ?
C07L C06I C05Y 107.7(13) . . ?
C07L C06I C07T 116.6(15) . . ?
C07T C06I C05Y 109.1(13) . . ?
O06U C06L Fe02 174.8(19) . . ?
C06S C06P Cl00 130(2) . . ?
C06S C06P C06Y 110.2(16) . . ?
C06Y C06P Cl00 120(2) . . ?
C06T C06S C06P 128(2) . . ?
C06Z C06T C06S 121(2) . . ?
C05Z C06X C07W 109.7(14) . . ?
C07F C06X C05Z 126(2) . . ?
C07F C06X C07W 120.8(17) . . ?
C076 C06Y C06P 119(2) . . ?
C06T C06Z C076 115(2) . . ?
C07V C073 C04P 114.2(19) . . ?
C07V C073 C7 122.1(19) . . ?
C7 C073 C04P 97.2(14) . . ?
C06Z C076 C06Y 126(2) . . ?
C06A C078 C07H 116.8(17) . . ?
C06A C078 C07Q 101.2(16) . . ?
C07H C078 C07Q 102.1(14) . . ?
C05U C07D C07B 128.5(18) . . ?
C05U C07D C080 117.2(19) . . ?
C080 C07D C07B 107.4(15) . . ?
C06C C081 C18 98.6(13) . . ?
C4 C081 C06C 112.8(17) . . ?
C4 C081 C18 118.6(18) . . ?
C075 C16 C067 108.4(16) . . ?
C075 C16 C0AA 92.9(17) . . ?
C0AA C16 C067 91.3(12) . . ?

_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 -0.647 0.000 -0.054 3848.6 691.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ah2fip_a_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2031556'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2020-09-11 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C148 H150 Cl3 Fe2 N24 O29 S2'
_chemical_formula_weight         3011.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0049 0.0023 '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'
Cl Cl 0.1831 0.2090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3573 1.0787 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0091 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0154 0.0083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1552 0.1633 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.679(4)
_cell_length_b                   22.049(4)
_cell_length_c                   25.574(5)
_cell_angle_alpha                72.80(3)
_cell_angle_beta                 73.10(3)
_cell_angle_gamma                79.74(3)
_cell_volume                     9066(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    94230
_cell_measurement_theta_min      1.854
_cell_measurement_theta_max      27.067

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_F_000             3146
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.413
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.810
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'MD2 goniometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94230
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.854
_diffrn_reflns_theta_max         27.067
_diffrn_reflns_theta_full        27.067
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.913
_reflns_number_total             24578
_reflns_number_gt                15839
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         24578
_refine_ls_number_parameters     1917
_refine_ls_number_restraints     1707
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.1129
_refine_ls_wR_factor_ref         0.3608
_refine_ls_wR_factor_gt          0.3401
_refine_ls_goodness_of_fit_ref   1.367
_refine_ls_restrained_S_all      1.407
_refine_ls_shift/su_max          0.622
_refine_ls_shift/su_mean         0.005

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 0.97520(5) 0.39057(5) 0.79790(4) 0.0649(3) Uani 1 1 d . . . . .
Fe02 Fe 0.99156(6) 0.28067(5) 0.86111(4) 0.0725(4) Uani 1 1 d . . . . .
S03 S 0.97444(9) 0.30085(8) 0.77376(6) 0.0602(5) Uani 1 1 d . . . . .
Cl04 Cl 0.77622(9) 0.37263(9) 0.65374(7) 0.0705(5) Uani 1 1 d . . . . .
S05 S 0.88137(10) 0.34925(10) 0.87556(7) 0.0706(5) Uani 1 1 d . . . . .
Cl06 Cl 0.64893(10) 0.37658(10) 0.75332(8) 0.0852(6) Uani 1 1 d . . . . .
Cl07 Cl 0.71222(12) 0.49396(10) 0.68107(9) 0.0904(6) Uani 1 1 d . . . . .
O008 O 1.0091(2) 0.54658(19) 0.43869(16) 0.0572(11) Uani 1 1 d . . . . .
O009 O 0.4594(3) 0.7595(2) 0.70727(19) 0.0760(14) Uani 1 1 d . . . . .
O00A O 1.0312(3) 0.6027(2) 0.34907(17) 0.0682(13) Uani 1 1 d . . . . .
O00B O 0.3592(3) 0.4621(2) 1.04627(18) 0.0738(13) Uani 1 1 d . . . . .
O00C O 1.1284(3) 0.4040(3) 0.7124(2) 0.0833(15) Uani 1 1 d . . . . .
O00D O 1.1156(3) 0.2448(2) 0.44430(19) 0.0763(13) Uani 1 1 d . . . . .
O00E O 0.8833(3) 0.4871(3) 0.7283(2) 0.0948(18) Uani 1 1 d . . . . .
O00F O 0.9203(3) 0.4403(3) 0.4132(2) 0.0795(14) Uani 1 1 d . . . . .
O00G O 0.8168(2) 0.7919(2) 0.35726(16) 0.0634(12) Uani 1 1 d . . . . .
N00H N 0.6649(3) 0.6698(2) 0.6178(2) 0.0561(13) Uani 1 1 d . . . . .
N00I N 0.8820(3) 0.6235(2) 0.46914(19) 0.0525(12) Uani 1 1 d . . . . .
O00J O 1.0027(3) 0.4678(3) 0.8658(2) 0.0886(16) Uani 1 1 d . . . . .
O00K O 0.5285(3) 0.2577(3) 1.07162(18) 0.0799(14) Uani 1 1 d . . . . .
N00L N 0.8218(3) 0.2730(3) 0.8330(2) 0.0680(14) Uani 1 1 d . . . . .
O00M O 0.3640(3) 0.3893(2) 0.9180(2) 0.0801(14) Uani 1 1 d . . . . .
O00N O 0.9952(3) 0.0576(2) 0.7144(2) 0.0871(16) Uani 1 1 d . . . . .
O00O O 0.3198(3) 0.6671(2) 0.9158(2) 0.0969(18) Uani 1 1 d . . . . .
N00P N 0.8480(3) 0.1315(3) 0.8073(2) 0.0680(15) Uani 1 1 d . . . . .
N00Q N 0.5631(3) 0.6849(3) 0.6922(2) 0.0652(15) Uani 1 1 d . . . . .
H00Q H 0.586384 0.650697 0.710035 0.078 Uiso 1 1 calc R U . . .
O00R O 0.6632(3) 0.0331(2) 1.0636(2) 0.0841(15) Uani 1 1 d . . . . .
O00S O 0.7899(3) 0.2304(3) 0.5334(2) 0.0931(16) Uani 1 1 d . . . . .
N00T N 0.9154(3) 0.3263(2) 0.5434(2) 0.0560(12) Uani 1 1 d . . . . .
H00T H 0.873572 0.342302 0.564042 0.067 Uiso 1 1 calc R U . . .
O00U O 0.6064(3) 0.6764(3) 0.4169(2) 0.0917(16) Uani 1 1 d . . . . .
O00V O 1.1589(3) 0.2452(3) 0.8141(3) 0.1068(19) Uani 1 1 d . . . . .
N00W N 0.6649(3) 0.2145(3) 0.9545(2) 0.0717(16) Uani 1 1 d . . . . .
O00X O 0.5847(4) 0.8288(3) 0.5055(2) 0.102(2) Uani 1 1 d . . . . .
N00Y N 0.7231(3) 0.4955(2) 0.5336(2) 0.0617(14) Uani 1 1 d . . . . .
O00Z O 0.9348(4) 0.1538(3) 0.9118(3) 0.104(2) Uani 1 1 d . . . . .
O010 O 0.8544(3) -0.0483(2) 0.9192(2) 0.0913(16) Uani 1 1 d . . . . .
N011 N 0.4972(3) 0.5560(3) 0.6649(3) 0.0695(15) Uani 1 1 d . . . . .
H011 H 0.539108 0.529756 0.659125 0.083 Uiso 1 1 calc R U . . .
O012 O 0.4297(3) 0.1653(3) 1.0240(3) 0.0979(17) Uani 1 1 d D . . . .
N013 N 0.8361(3) 0.4363(3) 0.5000(2) 0.0662(14) Uani 1 1 d . . . . .
H013 H 0.828784 0.413761 0.534510 0.079 Uiso 1 1 calc R U . . .
N014 N 0.5151(3) 0.6135(3) 0.7950(2) 0.0633(14) Uani 1 1 d . . . . .
N015 N 0.4651(3) 0.4830(3) 0.7498(3) 0.0641(14) Uani 1 1 d . . . . .
O016 O 0.4384(3) 0.4776(3) 0.5874(3) 0.1005(18) Uani 1 1 d . . . . .
N017 N 0.4458(3) 0.4010(3) 0.8282(3) 0.0728(16) Uani 1 1 d . . . . .
H017 H 0.483947 0.381258 0.807930 0.087 Uiso 1 1 calc R U . . .
O018 O 0.1938(3) 0.5228(4) 0.7373(3) 0.1091(19) Uani 1 1 d . . . . .
O019 O 0.7166(3) 0.1662(3) 0.7444(2) 0.107(2) Uani 1 1 d . . . . .
N01A N 0.6079(3) 0.5501(3) 0.5727(3) 0.0729(16) Uani 1 1 d . . . . .
N01B N 0.5515(3) 0.4134(3) 0.9235(2) 0.0643(14) Uani 1 1 d . . . . .
N01C N 0.9251(3) 0.2405(3) 0.6207(2) 0.0632(14) Uani 1 1 d . . . . .
N01D N 0.6170(3) 0.2924(3) 0.6613(3) 0.0796(16) Uani 1 1 d . . . . .
C01E C 0.7049(3) 0.6862(3) 0.5612(3) 0.0614(17) Uani 1 1 d . . . . .
O01F O 1.0257(4) 0.3054(4) 0.9570(3) 0.114(2) Uani 1 1 d . . . . .
N01G N 0.5753(3) 0.3152(3) 0.9802(2) 0.0751(17) Uani 1 1 d . . . . .
H01G H 0.612226 0.312532 0.950263 0.090 Uiso 1 1 calc R U . . .
O01H O 0.4237(4) 0.2530(3) 0.7720(3) 0.118(2) Uani 1 1 d . . . . .
N01I N 0.5017(3) 0.2752(3) 0.8580(3) 0.0724(16) Uani 1 1 d . . . . .
C01J C 0.4980(4) 0.7098(3) 0.7236(3) 0.0608(16) Uani 1 1 d . . . . .
C01K C 0.8726(4) 0.2899(3) 0.7768(3) 0.0646(17) Uani 1 1 d . . . . .
H01A H 0.849130 0.329121 0.755622 0.078 Uiso 1 1 calc R U . . .
H01B H 0.874718 0.256757 0.758396 0.078 Uiso 1 1 calc R U . . .
C01L C 0.7727(3) 0.6479(3) 0.5425(2) 0.0493(14) Uani 1 1 d . . . . .
H01L H 0.789351 0.611487 0.567594 0.059 Uiso 1 1 calc R U . . .
O01M O 0.4357(3) 0.6480(3) 0.6202(3) 0.121(3) Uani 1 1 d . . . . .
C01N C 0.9189(4) 0.4494(4) 0.7549(3) 0.0678(18) Uani 1 1 d . . . . .
C01O C 0.8164(3) 0.6641(3) 0.4856(2) 0.0486(14) Uani 1 1 d . . . . .
N01P N 0.5071(3) 0.3916(3) 0.6336(3) 0.0776(17) Uani 1 1 d . . . . .
H01P H 0.508741 0.370124 0.667375 0.093 Uiso 1 1 calc R U . . .
N01Q N 0.9234(3) 0.1553(3) 0.6982(3) 0.0787(17) Uani 1 1 d . . . . .
H01Q H 0.885588 0.178587 0.715162 0.094 Uiso 1 1 calc R U . . .
C01R C 0.6002(4) 0.7064(3) 0.6332(2) 0.0567(16) Uani 1 1 d . . . . .
C01S C 0.8015(4) 0.3220(4) 0.8601(3) 0.0683(18) Uani 1 1 d . . . . .
H01C H 0.762288 0.307918 0.895459 0.082 Uiso 1 1 calc R U . . .
H01D H 0.776165 0.358208 0.836779 0.082 Uiso 1 1 calc R U . . .
C01T C 0.9215(3) 0.6399(3) 0.4169(3) 0.0563(15) Uani 1 1 d . . . . .
C01U C 0.8038(4) 0.1233(3) 0.8616(3) 0.0697(18) Uani 1 1 d . . . . .
C01V C 1.0517(4) 0.2760(3) 0.4739(3) 0.0627(16) Uani 1 1 d . . . . .
C01W C 0.7568(4) 0.1718(3) 0.8786(3) 0.0655(17) Uani 1 1 d . . . . .
N01X N 0.3781(3) 0.3749(4) 0.7225(3) 0.0853(18) Uani 1 1 d . . . . .
C01Y C 0.9932(4) 0.5947(3) 0.3974(3) 0.0577(16) Uani 1 1 d . . . . .
C01Z C 0.7115(4) 0.1635(4) 0.9366(3) 0.0722(19) Uani 1 1 d . . . . .
N020 N 0.3696(4) 0.2548(4) 0.8161(4) 0.108(2) Uani 1 1 d . . . . .
C021 C 0.4749(4) 0.6666(3) 0.7835(2) 0.0548(15) Uani 1 1 d . . . . .
C022 C 0.7923(3) 0.7217(3) 0.4482(2) 0.0522(14) Uani 1 1 d . . . . .
O023 O 0.3598(4) 0.2105(4) 0.8556(3) 0.114(2) Uani 1 1 d . . . . .
N024 N 0.6016(3) 0.2178(3) 0.7743(3) 0.0804(17) Uani 1 1 d . . . . .
H024 H 0.569458 0.250418 0.763846 0.096 Uiso 1 1 calc R U . . .
C025 C 0.7231(4) 0.7588(3) 0.4666(3) 0.0597(16) Uani 1 1 d . . . . .
H025 H 0.705823 0.794934 0.441537 0.072 Uiso 1 1 calc R U . . .
C026 C 0.9918(4) 0.4407(4) 0.8381(3) 0.0725(19) Uani 1 1 d . . . . .
C027 C 0.7555(4) 0.2394(3) 0.8384(3) 0.0634(16) Uani 1 1 d . . . . .
H02A H 0.755894 0.236276 0.801276 0.076 Uiso 1 1 calc R U . . .
H02B H 0.706421 0.264056 0.852187 0.076 Uiso 1 1 calc R U . . .
C028 C 1.0758(4) 0.5016(3) 0.4227(3) 0.0664(19) Uani 1 1 d . . . . .
H02C H 1.064699 0.481251 0.397718 0.100 Uiso 1 1 calc R U . . .
H02D H 1.084669 0.469996 0.455921 0.100 Uiso 1 1 calc R U . . .
H02E H 1.122384 0.523723 0.403748 0.100 Uiso 1 1 calc R U . . .
C029 C 1.0700(4) 0.4004(4) 0.7469(3) 0.074(2) Uani 1 1 d . . . . .
C02A C 0.6803(4) 0.7421(3) 0.5220(2) 0.0611(17) Uani 1 1 d . . . . .
C02B C 0.9049(4) 0.6939(3) 0.3761(3) 0.0575(16) Uani 1 1 d . . . . .
H02F H 0.937362 0.702037 0.339451 0.069 Uiso 1 1 calc R U . . .
C02C C 0.4057(4) 0.6916(4) 0.8217(3) 0.077(2) Uani 1 1 d . . . . .
H02G H 0.379627 0.731985 0.810893 0.092 Uiso 1 1 calc R U . . .
C02D C 0.5699(4) 0.7614(3) 0.6011(3) 0.0670(18) Uani 1 1 d . . . . .
H02H H 0.525261 0.785607 0.616975 0.080 Uiso 1 1 calc R U . . .
C02E C 0.8938(4) 0.0836(3) 0.7916(3) 0.0688(18) Uani 1 1 d . . . . .
C02F C 0.4222(4) 0.4427(3) 1.0099(3) 0.0633(17) Uani 1 1 d . . . . .
C02G C 0.7283(4) 0.5783(4) 0.4271(3) 0.0679(17) Uani 1 1 d . . . . .
H02I H 0.730024 0.605508 0.391264 0.082 Uiso 1 1 calc R U . . .
C02H C 0.9558(4) 0.2683(3) 0.5644(3) 0.0640(16) Uani 1 1 d . . . . .
C02I C 0.8405(3) 0.7347(3) 0.3906(3) 0.0578(16) Uani 1 1 d . . . . .
C02J C 0.4449(4) 0.5425(3) 0.7195(3) 0.0731(19) Uani 1 1 d . . . . .
C02K C 1.0249(4) 0.2430(3) 0.5319(3) 0.0621(16) Uani 1 1 d . . . . .
C02L C 0.7581(4) 0.0507(4) 0.9548(3) 0.0749(19) Uani 1 1 d . . . . .
H02L H 0.757667 0.010381 0.979855 0.090 Uiso 1 1 calc R U . . .
C02M C 0.4437(3) 0.4896(3) 0.9555(3) 0.0606(16) Uani 1 1 d . . . . .
C02N C 1.1464(4) 0.2727(4) 0.3855(3) 0.0707(19) Uani 1 1 d . . . . .
H02J H 1.164715 0.313625 0.379977 0.085 Uiso 1 1 calc R U . . .
H02K H 1.105312 0.279476 0.365576 0.085 Uiso 1 1 calc R U . . .
C02O C 0.6659(4) 0.5446(3) 0.5262(3) 0.0638(16) Uani 1 1 d . . . . .
C02P C 1.0119(5) 0.2957(4) 0.9214(3) 0.088(2) Uani 1 1 d . . . . .
C02Q C 0.6257(4) 0.3237(4) 0.6059(4) 0.0813(19) Uani 1 1 d . . . . .
C02R C 0.9424(4) 0.0959(4) 0.7301(3) 0.075(2) Uani 1 1 d . . . . .
C02S C 0.3819(4) 0.6513(4) 0.8746(3) 0.0718(19) Uani 1 1 d . . . . .
C02T C 0.8995(4) 0.4163(3) 0.4633(3) 0.0655(17) Uani 1 1 d . . . . .
C02U C 0.8044(4) 0.0586(3) 0.9011(3) 0.0695(17) Uani 1 1 d . . . . .
C02V C 0.5701(4) 0.3769(4) 0.5923(4) 0.0780(19) Uani 1 1 d . . . . .
C02W C 0.4240(4) 0.5922(3) 0.8895(3) 0.0603(16) Uani 1 1 d . . . . .
C02X C 0.5104(3) 0.4697(4) 0.9146(3) 0.0623(16) Uani 1 1 d . . . . .
C02Y C 0.6924(4) 0.3405(4) 0.5048(4) 0.085(2) Uani 1 1 d . . . . .
H02Y H 0.732851 0.328015 0.476259 0.102 Uiso 1 1 calc R U . . .
C02Z C 0.4226(4) 0.2651(4) 0.9541(3) 0.0674(17) Uani 1 1 d . . . . .
H02Z H 0.385797 0.284675 0.979907 0.081 Uiso 1 1 calc R U . . .
C030 C 0.6075(4) 0.7795(3) 0.5449(3) 0.077(2) Uani 1 1 d . . . . .
C031 C 0.4659(4) 0.3860(4) 1.0189(3) 0.0687(18) Uani 1 1 d . . . . .
H031 H 0.453087 0.355697 1.053378 0.082 Uiso 1 1 calc R U . . .
C032 C 1.0134(4) 0.3319(4) 0.4531(3) 0.0675(17) Uani 1 1 d . . . . .
H032 H 1.030759 0.355096 0.415781 0.081 Uiso 1 1 calc R U . . .
C033 C 0.4153(4) 0.3674(4) 0.8825(3) 0.0765(19) Uani 1 1 d . . . . .
C034 C 0.5319(3) 0.5135(3) 0.8616(3) 0.0650(17) Uani 1 1 d . . . . .
H034 H 0.574414 0.501717 0.833881 0.078 Uiso 1 1 calc R U . . .
C035 C 0.6620(4) 0.0944(4) 1.0305(3) 0.078(2) Uani 1 1 d . . . . .
C036 C 0.7849(4) 0.5302(4) 0.4340(3) 0.0765(19) Uani 1 1 d . . . . .
H036 H 0.826526 0.523083 0.403676 0.092 Uiso 1 1 calc R U . . .
C037 C 0.6849(4) 0.3048(4) 0.5606(4) 0.083(2) Uani 1 1 d . . . . .
C038 C 0.7791(4) 0.4900(3) 0.4898(3) 0.0705(18) Uani 1 1 d . . . . .
C039 C 0.6420(4) 0.3930(4) 0.4913(4) 0.094(2) Uani 1 1 d . . . . .
H039 H 0.649292 0.416847 0.453857 0.113 Uiso 1 1 calc R U . . .
C03A C 0.9543(5) 0.2033(5) 0.8921(3) 0.084(2) Uani 1 1 d . . . . .
C03B C 0.3350(5) 0.4169(4) 1.1020(3) 0.084(2) Uani 1 1 d . . . . .
H03A H 0.380496 0.399654 1.117709 0.101 Uiso 1 1 calc R U . . .
H03B H 0.311843 0.381840 1.098807 0.101 Uiso 1 1 calc R U . . .
C03C C 0.4423(4) 0.4343(4) 0.6304(5) 0.088(2) Uani 1 1 d . . . . .
C03D C 0.6676(4) 0.2430(4) 0.6732(4) 0.081(2) Uani 1 1 d . . . . .
C03E C 0.5782(4) 0.4121(4) 0.5334(4) 0.083(2) Uani 1 1 d . . . . .
H03E H 0.541910 0.446770 0.523542 0.100 Uiso 1 1 calc R U . . .
C03F C 0.6903(4) 0.4189(3) 0.6829(3) 0.0657(18) Uani 1 1 d . . . . .
H03G H 0.651389 0.424880 0.660776 0.079 Uiso 1 1 calc R U . . .
C03G C 0.5522(4) 0.5993(4) 0.5674(4) 0.0763(19) Uani 1 1 d . . . . .
C03H C 1.0303(5) 0.1542(4) 0.6108(3) 0.085(2) Uani 1 1 d . . . . .
H03H H 1.056823 0.116737 0.628190 0.102 Uiso 1 1 calc R U . . .
C03I C 0.3367(4) 0.5583(4) 0.7935(3) 0.0721(18) Uani 1 1 d . . . . .
H03I H 0.292061 0.583336 0.808253 0.086 Uiso 1 1 calc R U . . .
C03J C 0.5721(4) 0.2606(4) 1.0230(3) 0.0713(18) Uani 1 1 d . . . . .
C03K C 0.5315(4) 0.3732(4) 0.9755(3) 0.0622(16) Uani 1 1 d . . . . .
C03L C 0.9442(4) 0.3549(4) 0.4910(3) 0.0667(17) Uani 1 1 d . . . . .
C03M C 0.4022(4) 0.5464(3) 0.9437(3) 0.0693(18) Uani 1 1 d . . . . .
H03M H 0.358035 0.556875 0.971073 0.083 Uiso 1 1 calc R U . . .
C03N C 0.7113(4) 0.1018(4) 0.9730(3) 0.0753(19) Uani 1 1 d . . . . .
C03O C 0.6669(4) 0.5885(3) 0.4725(3) 0.0728(18) Uani 1 1 d . . . . .
C03P C 0.9586(4) 0.1833(4) 0.6403(3) 0.0702(18) Uani 1 1 d . . . . .
C03Q C 0.4222(4) 0.4630(4) 0.8023(3) 0.0716(18) Uani 1 1 d . . . . .
C03R C 0.4516(4) 0.2995(4) 0.8989(3) 0.0755(19) Uani 1 1 d . . . . .
C03S C 0.7292(4) 0.2189(4) 0.6340(4) 0.083(2) Uani 1 1 d . . . . .
H03S H 0.764521 0.184247 0.645534 0.100 Uiso 1 1 calc R U . . .
C03T C 0.7356(4) 0.2484(4) 0.5777(4) 0.085(2) Uani 1 1 d . . . . .
C03U C 0.4907(4) 0.5749(3) 0.8491(3) 0.0619(16) Uani 1 1 d . . . . .
C03V C 1.0932(5) 0.2580(4) 0.8328(3) 0.084(2) Uani 1 1 d . . . . .
C03W C 0.6179(4) 0.1446(4) 1.0470(3) 0.081(2) Uani 1 1 d . . . . .
H03W H 0.585567 0.140248 1.083508 0.097 Uiso 1 1 calc R U . . .
C03X C 0.6225(4) 0.2053(4) 1.0062(3) 0.0705(18) Uani 1 1 d . . . . .
C03Y C 0.8563(4) 0.0098(4) 0.8796(4) 0.079(2) Uani 1 1 d . . . . .
C03Z C 0.8864(5) 0.8958(4) 0.2104(3) 0.095(3) Uani 1 1 d . . . . .
H03C H 0.937904 0.901731 0.212275 0.142 Uiso 1 1 calc R U . . .
H03D H 0.862774 0.935200 0.190480 0.142 Uiso 1 1 calc R U . . .
H03F H 0.891533 0.863627 0.190832 0.142 Uiso 1 1 calc R U . . .
C040 C 0.8641(4) 0.8112(3) 0.2991(3) 0.0660(18) Uani 1 1 d . . . . .
H04A H 0.862640 0.780627 0.278896 0.079 Uiso 1 1 calc R U . . .
H04B H 0.918980 0.811758 0.298809 0.079 Uiso 1 1 calc R U . . .
C041 C 0.6635(4) 0.2055(5) 0.7355(4) 0.087(2) Uani 1 1 d . . . . .
C042 C 0.5491(4) 0.6449(3) 0.5180(4) 0.078(2) Uani 1 1 d . . . . .
H042 H 0.510422 0.679594 0.517320 0.093 Uiso 1 1 calc R U . . .
C043 C 0.6042(4) 0.6378(3) 0.4704(3) 0.0751(19) Uani 1 1 d . . . . .
C044 C 0.5270(4) 0.2116(4) 0.8721(3) 0.0722(18) Uani 1 1 d . . . . .
C045 C 0.4882(4) 0.6043(4) 0.6226(4) 0.083(2) Uani 1 1 d . . . . .
C046 C 1.0574(5) 0.1849(4) 0.5552(3) 0.084(2) Uani 1 1 d . . . . .
H046 H 1.099763 0.165110 0.532649 0.101 Uiso 1 1 calc R U . . .
C047 C 0.3554(4) 0.5003(4) 0.8244(4) 0.083(2) Uani 1 1 d . . . . .
H047 H 0.323822 0.484759 0.860622 0.099 Uiso 1 1 calc R U . . .
C048 C 0.3826(4) 0.5811(4) 0.7407(4) 0.078(2) Uani 1 1 d . . . . .
H048 H 0.371382 0.622299 0.719593 0.093 Uiso 1 1 calc R U . . .
C049 C 0.8339(5) 0.1669(5) 0.5467(4) 0.103(3) Uani 1 1 d . . . . .
H04C H 0.798952 0.136519 0.574158 0.123 Uiso 1 1 calc R U . . .
H04D H 0.877125 0.168609 0.562301 0.123 Uiso 1 1 calc R U . . .
C04A C 0.8984(4) 0.0210(4) 0.8244(4) 0.083(2) Uani 1 1 d . . . . .
H04E H 0.928856 -0.011801 0.809370 0.099 Uiso 1 1 calc R U . . .
C04B C 0.6085(5) 0.1197(5) 0.8466(5) 0.100(3) Uani 1 1 d . . . . .
H04F H 0.642705 0.100934 0.819136 0.120 Uiso 1 1 calc R U . . .
C04C C 0.4482(5) 0.2030(4) 0.9699(4) 0.088(2) Uani 1 1 d . . . . .
C04D C 0.3109(4) 0.3147(5) 0.8151(5) 0.098(2) Uani 1 1 d . . . . .
C04E C 0.6123(6) -0.0520(5) 1.1422(4) 0.113(3) Uani 1 1 d . . . . .
H04G H 0.603264 -0.072147 1.115507 0.135 Uiso 1 1 calc R U . . .
C04F C 0.5342(5) 0.1091(4) 0.9430(4) 0.096(2) Uani 1 1 d . . . . .
H04H H 0.519339 0.084874 0.980247 0.115 Uiso 1 1 calc R U . . .
C04G C 0.3751(4) 0.4290(5) 0.6821(5) 0.090(2) Uani 1 1 d . . . . .
C04H C 0.3186(4) 0.3674(5) 0.7719(4) 0.095(2) Uani 1 1 d . . . . .
C04I C 0.2743(6) 0.4544(5) 1.1392(3) 0.109(3) Uani 1 1 d . . . . .
H04I H 0.296703 0.493016 1.136768 0.131 Uiso 1 1 calc R U . . .
C04J C 0.5579(5) 0.7652(5) 0.3493(5) 0.114(3) Uani 1 1 d . . . . .
H04J H 0.547371 0.734816 0.331670 0.137 Uiso 1 1 calc R U . . .
C04K C 0.5489(5) 0.7318(3) 0.4134(4) 0.083(2) Uani 1 1 d . . . . .
H04K H 0.558853 0.760525 0.432485 0.100 Uiso 1 1 calc R U . . .
H04L H 0.495598 0.719269 0.431178 0.100 Uiso 1 1 calc R U . . .
C04L C 0.6077(5) 0.0200(4) 1.1166(3) 0.098(3) Uani 1 1 d . . . . .
H04M H 0.554584 0.036092 1.112168 0.117 Uiso 1 1 calc R U . . .
H04N H 0.619438 0.040882 1.141409 0.117 Uiso 1 1 calc R U . . .
C04M C 0.2048(6) 0.4723(6) 1.1221(4) 0.125(3) Uani 1 1 d . . . . .
H04O H 0.210292 0.510581 1.091797 0.187 Uiso 1 1 calc R U . . .
H04P H 0.161963 0.479913 1.153315 0.187 Uiso 1 1 calc R U . . .
H04Q H 0.193703 0.438859 1.109270 0.187 Uiso 1 1 calc R U . . .
C04N C 0.6978(7) -0.0755(5) 1.1499(5) 0.131(4) Uani 1 1 d . . . . .
H04R H 0.734637 -0.072217 1.113511 0.196 Uiso 1 1 calc R U . . .
H04S H 0.699468 -0.119109 1.171822 0.196 Uiso 1 1 calc R U . . .
H04T H 0.711944 -0.049536 1.169210 0.196 Uiso 1 1 calc R U . . .
C04O C 0.5036(5) 0.1729(4) 0.9290(4) 0.094(2) Uani 1 1 d . . . . .
C04P C 0.1985(5) 0.3664(7) 0.8696(5) 0.118(3) Uani 1 1 d . . . . .
H04U H 0.161521 0.366621 0.903926 0.142 Uiso 1 1 calc R U . . .
C04Q C 0.4952(7) 0.8213(4) 0.3439(4) 0.115(3) Uani 1 1 d D . . . .
H04V H 0.443537 0.806647 0.361759 0.173 Uiso 1 1 calc R U . . .
H04W H 0.498805 0.841503 0.304545 0.173 Uiso 1 1 calc R U . . .
H04X H 0.503300 0.851308 0.361796 0.173 Uiso 1 1 calc R U . . .
C04R C 0.3792(5) 0.1930(5) 1.0663(4) 0.108(3) Uani 1 1 d D . . . .
H04Y H 0.328558 0.208915 1.057219 0.129 Uiso 1 1 calc R U . . .
H H 0.402620 0.228584 1.068215 0.129 Uiso 1 1 calc R U . . .
C04S C 0.5808(4) 0.1832(4) 0.8326(4) 0.089(2) Uani 1 1 d . . . . .
C04T C 0.5840(5) 0.0823(5) 0.9044(5) 0.102(3) Uani 1 1 d . . . . .
H04Z H 0.603198 0.039508 0.914514 0.122 Uiso 1 1 calc R U . . .
C04U C 0.3139(4) 0.4789(5) 0.6839(5) 0.099(3) Uani 1 1 d . . . . .
H04 H 0.313489 0.512768 0.651999 0.119 Uiso 1 1 calc R U . . .
C04V C 0.2554(4) 0.4238(6) 0.7740(4) 0.098(2) Uani 1 1 d . . . . .
C04W C 1.2156(6) 0.2272(5) 0.3625(4) 0.106(3) Uani 1 1 d . . . . .
H0AA H 1.254872 0.215825 0.384970 0.127 Uiso 1 1 calc R U . . .
C04X C 0.2550(5) 0.3085(6) 0.8656(5) 0.122(3) Uani 1 1 d . . . . .
H1AA H 0.252506 0.271270 0.894768 0.146 Uiso 1 1 calc R U . . .
C04Y C 0.2570(5) 0.4782(5) 0.7306(5) 0.104(3) Uani 1 1 d . . . . .
C04Z C 0.1983(5) 0.4179(6) 0.8265(5) 0.112(3) Uani 1 1 d . . . . .
H2AA H 0.158883 0.451397 0.831075 0.135 Uiso 1 1 calc R U . . .
C050 C 0.1843(6) 0.5767(5) 0.6877(6) 0.131(4) Uani 1 1 d . . . . .
H05A H 0.229694 0.601336 0.674222 0.157 Uiso 1 1 calc R U . . .
H05B H 0.180643 0.560580 0.657197 0.157 Uiso 1 1 calc R U . . .
C051 C 0.6436(6) 0.7817(7) 0.3213(5) 0.158(6) Uani 1 1 d . . . . .
H05C H 0.659887 0.802522 0.343708 0.237 Uiso 1 1 calc R U . . .
H05D H 0.646465 0.809693 0.284123 0.237 Uiso 1 1 calc R U . . .
H05E H 0.678040 0.743295 0.318388 0.237 Uiso 1 1 calc R U . . .
C052 C 0.3262(8) 0.1750(6) 1.1706(5) 0.168(6) Uani 1 1 d . . . . .
H05F H 0.352831 0.211284 1.165955 0.252 Uiso 1 1 calc R U . . .
H05G H 0.328274 0.145065 1.206226 0.252 Uiso 1 1 calc R U . . .
H05H H 0.271705 0.188651 1.169882 0.252 Uiso 1 1 calc R U . . .
C053 C 0.8332(6) 0.8746(4) 0.2707(4) 0.127(4) Uani 1 1 d . . . . .
H053 H 0.793463 0.859164 0.259246 0.153 Uiso 1 1 calc R U . . .
C054 C 0.1118(6) 0.6167(6) 0.7056(6) 0.122(3) Uani 1 1 d . . . . .
H054 H 0.115857 0.629614 0.738170 0.146 Uiso 1 1 calc R U . . .
C055 C 1.2529(7) 0.2567(6) 0.3015(4) 0.139(4) Uani 1 1 d . . . . .
H05I H 1.215318 0.261816 0.279563 0.208 Uiso 1 1 calc R U . . .
H05J H 1.298863 0.229521 0.288115 0.208 Uiso 1 1 calc R U . . .
H05K H 1.268513 0.297633 0.297696 0.208 Uiso 1 1 calc R U . . .
C056 C 0.2595(11) 0.7223(9) 0.8905(8) 0.097(5) Uani 0.5 1 d D . P A 1
H05L H 0.284098 0.761927 0.873566 0.116 Uiso 0.5 1 calc R U P A 1
H05M H 0.242812 0.711280 0.861837 0.116 Uiso 0.5 1 calc R U P A 1
C057 C 0.0415(7) 0.5838(7) 0.7228(5) 0.144(4) Uani 1 1 d . . . . .
H05N H 0.036941 0.569738 0.691826 0.216 Uiso 1 1 calc R U . . .
H05O H -0.004512 0.612227 0.733761 0.216 Uiso 1 1 calc R U . . .
H05P H 0.045165 0.547588 0.754261 0.216 Uiso 1 1 calc R U . . .
C058 C 0.3667(7) 0.1434(5) 1.1230(5) 0.140(4) Uani 1 1 d . . . . .
H058 H 0.420499 0.129564 1.127994 0.167 Uiso 1 1 calc R U . . .
C059 C 0.5495(8) -0.0689(5) 1.1969(4) 0.127(4) Uani 1 1 d . . . . .
H05Q H 0.555021 -0.046778 1.222574 0.191 Uiso 1 1 calc R U . . .
H05R H 0.555482 -0.114056 1.213354 0.191 Uiso 1 1 calc R U . . .
H05S H 0.497879 -0.056557 1.189613 0.191 Uiso 1 1 calc R U . . .
C05A C 0.5070(7) 0.8611(7) 0.5211(5) 0.170(4) Uani 1 1 d D . . . .
H05T H 0.508906 0.892701 0.540126 0.204 Uiso 1 1 calc R U . . .
H05U H 0.470735 0.830707 0.546974 0.204 Uiso 1 1 calc R U . . .
C05B C 0.1246(11) 0.7784(9) 0.9158(8) 0.131(7) Uani 0.5 1 d D . P A 1
H05V H 0.145947 0.818605 0.897120 0.196 Uiso 0.5 1 calc R U P A 1
H05W H 0.078826 0.783709 0.946023 0.196 Uiso 0.5 1 calc R U P A 1
H05X H 0.109393 0.763180 0.889150 0.196 Uiso 0.5 1 calc R U P A 1
C05C C 0.9054(7) -0.1022(5) 0.9039(5) 0.143(3) Uani 1 1 d . . . . .
H05Y H 0.960379 -0.093028 0.892579 0.171 Uiso 1 1 calc R U . . .
HA H 0.893252 -0.110133 0.872000 0.171 Uiso 1 1 calc R U . . .
C05D C 0.2614(7) 0.4118(6) 1.2016(4) 0.134(4) Uani 1 1 d . . . . .
H05Z H 0.233622 0.376263 1.205850 0.202 Uiso 1 1 calc R U . . .
HT H 0.230602 0.436655 1.227114 0.202 Uiso 1 1 calc R U . . .
HU H 0.311954 0.396391 1.209985 0.202 Uiso 1 1 calc R U . . .
C05E C 0.4768(8) 0.8947(4) 0.4659(5) 0.146(3) Uani 1 1 d D . . . .
H05 H 0.430595 0.924168 0.477403 0.175 Uiso 1 1 calc R U . . .
C05F C 0.7863(10) 0.9159(6) 0.2909(5) 0.211(9) Uani 1 1 d . . . . .
H3AA H 0.767866 0.899553 0.331138 0.317 Uiso 1 1 calc R U . . .
HB H 0.741799 0.926903 0.274347 0.317 Uiso 1 1 calc R U . . .
HC H 0.812872 0.953231 0.282885 0.317 Uiso 1 1 calc R U . . .
C05G C 1.1795(9) 0.1701(6) 0.3653(6) 0.174(6) Uani 1 1 d . . . . .
H4AA H 1.152965 0.151351 0.403820 0.262 Uiso 1 1 calc R U . . .
HD H 1.220314 0.139603 0.351254 0.262 Uiso 1 1 calc R U . . .
HE H 1.141781 0.182468 0.342598 0.262 Uiso 1 1 calc R U . . .
C05H C 0.1065(8) 0.6762(6) 0.6583(7) 0.152(5) Uani 1 1 d . . . . .
H5AA H 0.151813 0.699027 0.650042 0.228 Uiso 1 1 calc R U . . .
HF H 0.058823 0.702808 0.669593 0.228 Uiso 1 1 calc R U . . .
HG H 0.105618 0.664543 0.625189 0.228 Uiso 1 1 calc R U . . .
C05I C 0.8945(9) -0.1587(5) 0.9516(6) 0.149(3) Uani 1 1 d D . . . .
H6AA H 0.934839 -0.193439 0.942669 0.178 Uiso 1 1 calc R U . . .
C05J C 0.3370(10) 0.0823(6) 1.1227(6) 0.184(6) Uani 1 1 d . . . . .
H7AA H 0.291295 0.072382 1.153924 0.277 Uiso 1 1 calc R U . . .
HH H 0.378280 0.047732 1.126283 0.277 Uiso 1 1 calc R U . . .
HI H 0.322829 0.088519 1.087885 0.277 Uiso 1 1 calc R U . . .
C05K C 0.1779(15) 0.6561(8) 0.9700(14) 0.181(12) Uani 0.5 1 d D . P A 1
H8AA H 0.193568 0.632420 0.941910 0.271 Uiso 0.5 1 calc R U P A 1
HJ H 0.123244 0.651569 0.989800 0.271 Uiso 0.5 1 calc R U P A 1
HK H 0.210494 0.640172 0.996343 0.271 Uiso 0.5 1 calc R U P A 1
C05L C 0.8897(11) -0.1528(7) 1.0137(6) 0.186(5) Uani 1 1 d . . . . .
H9AA H 0.942063 -0.150183 1.016343 0.279 Uiso 1 1 calc R U . . .
HL H 0.868234 -0.189590 1.041542 0.279 Uiso 1 1 calc R U . . .
HM H 0.856122 -0.115049 1.020138 0.279 Uiso 1 1 calc R U . . .
C05M C 0.5415(13) 0.9370(10) 0.4262(9) 0.250(7) Uani 1 1 d D . . . .
H0BA H 0.562765 0.955267 0.448010 0.374 Uiso 1 1 calc R U . . .
HN H 0.519017 0.970530 0.399659 0.374 Uiso 1 1 calc R U . . .
HO H 0.583264 0.911708 0.406160 0.374 Uiso 1 1 calc R U . . .
C05N C 0.1887(10) 0.7291(7) 0.9403(7) 0.106(5) Uani 0.5 1 d D . P A 1
H1BA H 0.206018 0.746778 0.965347 0.127 Uiso 0.5 1 calc R U P A 1
C05O C 0.9110(13) 0.1905(9) 0.4443(8) 0.255(11) Uani 1 1 d D . . . .
H2BA H 0.885967 0.232962 0.443756 0.382 Uiso 1 1 calc R U . . .
HP H 0.912780 0.180911 0.409702 0.382 Uiso 1 1 calc R U . . .
HQ H 0.964076 0.187417 0.448146 0.382 Uiso 1 1 calc R U . . .
C05P C 0.8158(11) -0.1783(9) 0.9627(7) 0.223(7) Uani 1 1 d D . . . .
H3BA H 0.776424 -0.143330 0.969065 0.335 Uiso 1 1 calc DR U . . .
HR H 0.807212 -0.213725 0.995632 0.335 Uiso 1 1 calc DR U . . .
HS H 0.811677 -0.190691 0.930745 0.335 Uiso 1 1 calc DR U . . .
C05Q C 0.8670(11) 0.1465(7) 0.4906(6) 0.221(9) Uani 1 1 d D . . . .
H4BA H 0.823070 0.136176 0.479627 0.265 Uiso 1 1 calc R U . . .
C12 C 0.9252(13) 0.0845(9) 0.5037(6) 0.276(13) Uani 1 1 d D . . . .
H12A H 0.953534 0.088300 0.529275 0.414 Uiso 1 1 calc R U . . .
H12B H 0.962341 0.079189 0.469196 0.414 Uiso 1 1 calc R U . . .
H12C H 0.895343 0.048150 0.520768 0.414 Uiso 1 1 calc R U . . .
C48 C 0.4453(11) 0.8464(6) 0.4480(7) 0.241(6) Uani 1 1 d D . . . .
H48A H 0.478324 0.806692 0.453738 0.361 Uiso 1 1 calc R U . . .
H48B H 0.445570 0.862092 0.408709 0.361 Uiso 1 1 calc R U . . .
H48C H 0.391901 0.839881 0.470232 0.361 Uiso 1 1 calc R U . . .
C1 C 0.2136(10) 0.7341(8) 0.9694(8) 0.103(3) Uani 0.5 1 d D . P A 2
H1 H 0.233704 0.720341 1.003399 0.124 Uiso 0.5 1 calc R U P A 2
C2 C 0.1822(10) 0.8054(7) 0.9540(7) 0.103(3) Uani 0.5 1 d D . P A 2
H2A H 0.138473 0.814151 0.984231 0.154 Uiso 0.5 1 calc R U P A 2
H2B H 0.164802 0.815237 0.919923 0.154 Uiso 0.5 1 calc R U P A 2
H2C H 0.223938 0.831022 0.948246 0.154 Uiso 0.5 1 calc R U P A 2
C5 C 0.2834(12) 0.7319(12) 0.9088(8) 0.103(3) Uani 0.5 1 d . . P A 2
H5A H 0.259345 0.744305 0.877058 0.124 Uiso 0.5 1 calc R U P A 2
H5B H 0.322726 0.760810 0.901814 0.124 Uiso 0.5 1 calc R U P A 2
C0AA C 0.1551(11) 0.6865(9) 0.9661(9) 0.103(3) Uani 0.5 1 d D . P A 2
H0AB H 0.174839 0.642987 0.980179 0.154 Uiso 0.5 1 calc R U P A 2
H0AC H 0.153412 0.693644 0.927580 0.154 Uiso 0.5 1 calc R U P A 2
H0AD H 0.102515 0.694900 0.988773 0.154 Uiso 0.5 1 calc R U P A 2


_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 C01N 1.793(8) . ?
Fe01 C029 1.801(7) . ?
Fe01 C026 1.825(9) . ?
Fe01 S03 2.243(2) . ?
Fe01 S05 2.254(2) . ?
Fe01 Fe02 2.5049(17) . ?
Fe02 C03V 1.773(8) . ?
Fe02 C03A 1.809(10) . ?
Fe02 C02P 1.811(10) . ?
Fe02 S03 2.2444(19) . ?
Fe02 S05 2.254(2) . ?
S03 C01K 1.835(7) . ?
Cl04 C03F 1.773(7) . ?
S05 C01S 1.811(8) . ?
Cl06 C03F 1.770(7) . ?
Cl07 C03F 1.750(8) . ?
O008 C01Y 1.314(7) . ?
O008 C028 1.443(7) . ?
O009 C01J 1.212(8) . ?
O00A C01Y 1.200(7) . ?
O00B C02F 1.324(7) . ?
O00B C03B 1.471(8) . ?
O00C C029 1.145(8) . ?
O00D C01V 1.362(7) . ?
O00D C02N 1.426(8) . ?
O00E C01N 1.131(8) . ?
O00F C02T 1.203(8) . ?
O00G C02I 1.370(7) . ?
O00G C040 1.458(7) . ?
N00H C01R 1.310(7) . ?
N00H C01E 1.384(8) . ?
N00I C01T 1.290(7) . ?
N00I C01O 1.374(7) . ?
O00J C026 1.126(9) . ?
O00K C03J 1.248(8) . ?
N00L C01S 1.391(9) . ?
N00L C01K 1.435(8) . ?
N00L C027 1.448(9) . ?
O00M C033 1.226(8) . ?
O00N C02R 1.203(8) . ?
O00O C02S 1.358(7) . ?
O00O C5 1.44(2) . ?
O00O C056 1.58(2) . ?
N00P C02E 1.301(8) . ?
N00P C01U 1.356(9) . ?
N00Q C01J 1.332(8) . ?
N00Q C01R 1.429(8) . ?
O00R C035 1.367(9) . ?
O00R C04L 1.407(9) . ?
O00S C03T 1.363(9) . ?
O00S C049 1.473(10) . ?
N00T C03L 1.293(8) . ?
N00T C02H 1.388(8) . ?
O00U C043 1.373(9) . ?
O00U C04K 1.442(9) . ?
O00V C03V 1.139(9) . ?
N00W C03X 1.294(8) . ?
N00W C01Z 1.382(9) . ?
O00X C030 1.340(8) . ?
O00X C05A 1.433(11) . ?
N00Y C038 1.283(8) . ?
N00Y C02O 1.352(8) . ?
O00Z C03A 1.127(10) . ?
O010 C03Y 1.377(9) . ?
O010 C05C 1.438(11) . ?
N011 C045 1.299(10) . ?
N011 C02J 1.413(9) . ?
O012 C04C 1.367(10) . ?
O012 C04R 1.403(9) . ?
N013 C02T 1.339(8) . ?
N013 C038 1.424(9) . ?
N014 C021 1.259(8) . ?
N014 C03U 1.383(8) . ?
N015 C03Q 1.323(9) . ?
N015 C02J 1.358(9) . ?
O016 C03C 1.235(11) . ?
N017 C033 1.365(9) . ?
N017 C03Q 1.380(9) . ?
O018 C04Y 1.358(11) . ?
O018 C050 1.488(14) . ?
O019 C041 1.185(9) . ?
N01A C03G 1.333(9) . ?
N01A C02O 1.347(9) . ?
N01B C02X 1.316(8) . ?
N01B C03K 1.348(8) . ?
N01C C03P 1.314(9) . ?
N01C C02H 1.373(8) . ?
N01D C03D 1.303(10) . ?
N01D C02Q 1.357(11) . ?
C01E C01L 1.387(8) . ?
C01E C02A 1.429(9) . ?
O01F C02P 1.095(9) . ?
N01G C03K 1.363(9) . ?
N01G C03J 1.364(9) . ?
O01H N020 1.253(9) . ?
N01I C03R 1.339(9) . ?
N01I C044 1.365(9) . ?
C01J C021 1.527(9) . ?
C01L C01O 1.406(8) . ?
O01M C045 1.215(9) . ?
C01O C022 1.427(8) . ?
N01P C03C 1.352(10) . ?
N01P C02V 1.361(9) . ?
N01Q C02R 1.366(9) . ?
N01Q C03P 1.421(9) . ?
C01R C02D 1.365(9) . ?
C01T C02B 1.383(9) . ?
C01T C01Y 1.524(8) . ?
C01U C01W 1.331(9) . ?
C01U C02U 1.485(10) . ?
C01V C032 1.336(10) . ?
C01V C02K 1.425(10) . ?
C01W C01Z 1.441(10) . ?
C01W C027 1.541(9) . ?
N01X C04G 1.332(11) . ?
N01X C04H 1.376(11) . ?
C01Z C03N 1.402(10) . ?
N020 O023 1.176(10) . ?
N020 C04D 1.527(13) . ?
C021 C02C 1.461(8) . ?
C022 C025 1.388(8) . ?
C022 C02I 1.444(8) . ?
N024 C041 1.295(9) . ?
N024 C04S 1.432(11) . ?
C025 C02A 1.372(8) . ?
C02A C030 1.467(8) . ?
C02B C02I 1.353(8) . ?
C02C C02S 1.373(9) . ?
C02D C030 1.367(9) . ?
C02E C04A 1.389(10) . ?
C02E C02R 1.526(10) . ?
C02F C031 1.344(9) . ?
C02F C02M 1.459(9) . ?
C02G C036 1.333(10) . ?
C02G C03O 1.382(10) . ?
C02H C02K 1.393(9) . ?
C02J C048 1.349(10) . ?
C02K C046 1.345(10) . ?
C02L C02U 1.357(10) . ?
C02L C03N 1.387(11) . ?
C02M C03M 1.332(9) . ?
C02M C02X 1.433(8) . ?
C02N C04W 1.531(11) . ?
C02O C03O 1.424(10) . ?
C02Q C02V 1.419(11) . ?
C02Q C037 1.427(11) . ?
C02S C02W 1.387(10) . ?
C02T C03L 1.528(10) . ?
C02U C03Y 1.417(10) . ?
C02V C03E 1.453(12) . ?
C02W C03U 1.404(8) . ?
C02W C03M 1.446(9) . ?
C02X C034 1.403(9) . ?
C02Y C039 1.353(12) . ?
C02Y C037 1.392(12) . ?
C02Z C04C 1.342(11) . ?
C02Z C03R 1.385(10) . ?
C031 C03K 1.406(9) . ?
C032 C03L 1.439(9) . ?
C033 C03R 1.506(11) . ?
C034 C03U 1.412(9) . ?
C035 C03W 1.338(11) . ?
C035 C03N 1.452(10) . ?
C036 C038 1.426(10) . ?
C037 C03T 1.434(12) . ?
C039 C03E 1.415(11) . ?
C03B C04I 1.516(11) . ?
C03C C04G 1.489(12) . ?
C03D C03S 1.395(10) . ?
C03D C041 1.550(12) . ?
C03G C042 1.370(11) . ?
C03G C045 1.552(11) . ?
C03H C046 1.364(11) . ?
C03H C03P 1.425(9) . ?
C03I C047 1.332(11) . ?
C03I C048 1.358(11) . ?
C03J C03X 1.472(10) . ?
C03O C043 1.409(10) . ?
C03Q C047 1.390(10) . ?
C03S C03T 1.373(12) . ?
C03W C03X 1.431(10) . ?
C03Y C04A 1.363(11) . ?
C03Z C053 1.538(10) . ?
C040 C053 1.462(10) . ?
C042 C043 1.352(11) . ?
C044 C04S 1.387(11) . ?
C044 C04O 1.434(12) . ?
C049 C05Q 1.550(16) . ?
C04B C04S 1.376(12) . ?
C04B C04T 1.444(14) . ?
C04C C04O 1.440(12) . ?
C04D C04H 1.341(14) . ?
C04D C04X 1.366(13) . ?
C04E C059 1.505(13) . ?
C04E C04L 1.524(13) . ?
C04E C04N 1.557(14) . ?
C04F C04T 1.324(12) . ?
C04F C04O 1.395(12) . ?
C04G C04U 1.401(12) . ?
C04H C04V 1.519(13) . ?
C04I C04M 1.377(13) . ?
C04I C05D 1.567(13) . ?
C04J C04Q 1.508(14) . ?
C04J C051 1.534(12) . ?
C04J C04K 1.559(13) . ?
C04P C04Z 1.329(16) . ?
C04P C04X 1.484(16) . ?
C04R C058 1.519(14) . ?
C04U C04Y 1.318(13) . ?
C04V C04Y 1.370(14) . ?
C04V C04Z 1.412(13) . ?
C04W C05G 1.484(16) . ?
C04W C055 1.498(12) . ?
C050 C054 1.459(13) . ?
C052 C058 1.516(16) . ?
C053 C05F 1.244(13) . ?
C054 C057 1.442(15) . ?
C054 C05H 1.508(17) . ?
C056 C05N 1.527(15) . ?
C058 C05J 1.533(19) . ?
C05A C05E 1.583(12) . ?
C05B C05N 1.559(17) . ?
C05C C05I 1.459(15) . ?
C05E C48 1.518(14) . ?
C05E C05M 1.535(16) . ?
C05I C05P 1.454(15) . ?
C05I C05L 1.608(19) . ?
C05K C05N 1.582(16) . ?
C05O C05Q 1.415(16) . ?
C05Q C12 1.571(13) . ?
C1 C2 1.543(16) . ?
C1 C0AA 1.633(17) . ?
C1 C5 1.69(2) . ?

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
C01N Fe01 C029 95.9(3) . . ?
C01N Fe01 C026 98.3(3) . . ?
C029 Fe01 C026 94.1(3) . . ?
C01N Fe01 S03 103.5(2) . . ?
C029 Fe01 S03 87.3(3) . . ?
C026 Fe01 S03 157.9(2) . . ?
C01N Fe01 S05 103.2(2) . . ?
C029 Fe01 S05 160.5(3) . . ?
C026 Fe01 S05 86.9(2) . . ?
S03 Fe01 S05 84.56(8) . . ?
C01N Fe01 Fe02 149.4(3) . . ?
C029 Fe01 Fe02 104.7(2) . . ?
C026 Fe01 Fe02 102.4(2) . . ?
S03 Fe01 Fe02 56.09(6) . . ?
S05 Fe01 Fe02 56.25(6) . . ?
C03V Fe02 C03A 100.6(4) . . ?
C03V Fe02 C02P 92.4(4) . . ?
C03A Fe02 C02P 101.2(4) . . ?
C03V Fe02 S03 87.8(3) . . ?
C03A Fe02 S03 100.0(3) . . ?
C02P Fe02 S03 158.4(3) . . ?
C03V Fe02 S05 155.7(3) . . ?
C03A Fe02 S05 103.4(3) . . ?
C02P Fe02 S05 86.6(3) . . ?
S03 Fe02 S05 84.52(7) . . ?
C03V Fe02 Fe01 100.7(3) . . ?
C03A Fe02 Fe01 146.9(3) . . ?
C02P Fe02 Fe01 102.9(3) . . ?
S03 Fe02 Fe01 56.04(6) . . ?
S05 Fe02 Fe01 56.24(6) . . ?
C01K S03 Fe01 110.0(2) . . ?
C01K S03 Fe02 110.8(2) . . ?
Fe01 S03 Fe02 67.87(7) . . ?
C01S S05 Fe01 113.7(2) . . ?
C01S S05 Fe02 109.4(2) . . ?
Fe01 S05 Fe02 67.52(6) . . ?
C01Y O008 C028 115.9(4) . . ?
C02F O00B C03B 116.5(5) . . ?
C01V O00D C02N 119.0(6) . . ?
C02I O00G C040 117.5(4) . . ?
C01R N00H C01E 116.3(5) . . ?
C01T N00I C01O 116.3(5) . . ?
C01S N00L C01K 114.2(6) . . ?
C01S N00L C027 114.0(5) . . ?
C01K N00L C027 114.7(6) . . ?
C02S O00O C5 120.1(9) . . ?
C02S O00O C056 111.8(7) . . ?
C02E N00P C01U 119.7(6) . . ?
C01J N00Q C01R 129.6(5) . . ?
C035 O00R C04L 118.1(6) . . ?
C03T O00S C049 116.3(7) . . ?
C03L N00T C02H 116.1(5) . . ?
C043 O00U C04K 115.9(6) . . ?
C03X N00W C01Z 119.0(6) . . ?
C030 O00X C05A 117.2(7) . . ?
C038 N00Y C02O 116.9(6) . . ?
C03Y O010 C05C 119.0(7) . . ?
C045 N011 C02J 126.3(6) . . ?
C04C O012 C04R 118.1(7) . . ?
C02T N013 C038 128.9(6) . . ?
C021 N014 C03U 116.4(5) . . ?
C03Q N015 C02J 118.0(6) . . ?
C033 N017 C03Q 127.3(6) . . ?
C04Y O018 C050 118.7(8) . . ?
C03G N01A C02O 117.8(6) . . ?
C02X N01B C03K 117.6(5) . . ?
C03P N01C C02H 115.4(5) . . ?
C03D N01D C02Q 116.9(7) . . ?
N00H C01E C01L 118.4(5) . . ?
N00H C01E C02A 122.4(5) . . ?
C01L C01E C02A 119.2(5) . . ?
C03K N01G C03J 132.8(6) . . ?
C03R N01I C044 117.4(6) . . ?
O009 C01J N00Q 125.3(6) . . ?
O009 C01J C021 123.1(5) . . ?
N00Q C01J C021 111.5(6) . . ?
N00L C01K S03 114.5(5) . . ?
C01E C01L C01O 120.2(6) . . ?
O00E C01N Fe01 179.0(7) . . ?
N00I C01O C01L 117.6(5) . . ?
N00I C01O C022 123.2(5) . . ?
C01L C01O C022 119.2(5) . . ?
C03C N01P C02V 130.8(8) . . ?
C02R N01Q C03P 127.8(6) . . ?
N00H C01R C02D 128.0(5) . . ?
N00H C01R N00Q 111.7(5) . . ?
C02D C01R N00Q 120.3(5) . . ?
N00L C01S S05 117.0(5) . . ?
N00I C01T C02B 126.7(5) . . ?
N00I C01T C01Y 117.2(6) . . ?
C02B C01T C01Y 116.1(5) . . ?
C01W C01U N00P 120.6(6) . . ?
C01W C01U C02U 119.9(6) . . ?
N00P C01U C02U 119.4(6) . . ?
C032 C01V O00D 126.2(6) . . ?
C032 C01V C02K 119.7(6) . . ?
O00D C01V C02K 114.1(6) . . ?
C01U C01W C01Z 120.6(6) . . ?
C01U C01W C027 120.9(6) . . ?
C01Z C01W C027 118.3(6) . . ?
C04G N01X C04H 118.5(7) . . ?
O00A C01Y O008 123.6(5) . . ?
O00A C01Y C01T 123.1(6) . . ?
O008 C01Y C01T 113.3(5) . . ?
N00W C01Z C03N 121.1(6) . . ?
N00W C01Z C01W 120.3(6) . . ?
C03N C01Z C01W 118.4(7) . . ?
O023 N020 O01H 122.0(9) . . ?
O023 N020 C04D 120.0(8) . . ?
O01H N020 C04D 117.7(9) . . ?
N014 C021 C02C 126.6(6) . . ?
N014 C021 C01J 118.2(5) . . ?
C02C C021 C01J 115.2(6) . . ?
C025 C022 C01O 120.3(5) . . ?
C025 C022 C02I 123.8(6) . . ?
C01O C022 C02I 115.7(5) . . ?
C041 N024 C04S 127.2(7) . . ?
C02A C025 C022 119.7(6) . . ?
O00J C026 Fe01 175.1(7) . . ?
N00L C027 C01W 113.5(5) . . ?
O00C C029 Fe01 174.7(7) . . ?
C025 C02A C01E 121.2(5) . . ?
C025 C02A C030 123.0(6) . . ?
C01E C02A C030 115.8(5) . . ?
C02I C02B C01T 118.7(5) . . ?
C02S C02C C021 115.4(6) . . ?
C01R C02D C030 117.7(6) . . ?
N00P C02E C04A 126.0(7) . . ?
N00P C02E C02R 117.2(6) . . ?
C04A C02E C02R 116.6(6) . . ?
O00B C02F C031 126.3(6) . . ?
O00B C02F C02M 114.2(6) . . ?
C031 C02F C02M 119.5(6) . . ?
C036 C02G C03O 120.9(7) . . ?
N01C C02H N00T 114.5(5) . . ?
N01C C02H C02K 123.0(6) . . ?
N00T C02H C02K 122.3(6) . . ?
C02B C02I O00G 127.2(5) . . ?
C02B C02I C022 119.4(6) . . ?
O00G C02I C022 113.2(5) . . ?
C048 C02J N015 122.5(7) . . ?
C048 C02J N011 127.1(7) . . ?
N015 C02J N011 110.3(6) . . ?
C046 C02K C02H 117.8(6) . . ?
C046 C02K C01V 123.4(6) . . ?
C02H C02K C01V 118.3(6) . . ?
C02U C02L C03N 121.2(7) . . ?
C03M C02M C02X 121.9(6) . . ?
C03M C02M C02F 122.4(6) . . ?
C02X C02M C02F 115.7(6) . . ?
O00D C02N C04W 108.2(6) . . ?
N00Y C02O N01A 116.2(6) . . ?
N00Y C02O C03O 122.3(6) . . ?
N01A C02O C03O 121.6(6) . . ?
O01F C02P Fe02 178.3(9) . . ?
N01D C02Q C02V 117.6(7) . . ?
N01D C02Q C037 124.2(8) . . ?
C02V C02Q C037 118.2(9) . . ?
O00N C02R N01Q 125.7(7) . . ?
O00N C02R C02E 121.2(7) . . ?
N01Q C02R C02E 112.9(6) . . ?
O00O C02S C02C 123.5(6) . . ?
O00O C02S C02W 116.0(6) . . ?
C02C C02S C02W 120.4(6) . . ?
O00F C02T N013 126.5(7) . . ?
O00F C02T C03L 120.9(6) . . ?
N013 C02T C03L 112.5(6) . . ?
C02L C02U C03Y 125.0(7) . . ?
C02L C02U C01U 118.7(7) . . ?
C03Y C02U C01U 116.2(7) . . ?
N01P C02V C02Q 119.8(8) . . ?
N01P C02V C03E 120.9(7) . . ?
C02Q C02V C03E 119.1(7) . . ?
C02S C02W C03U 118.1(6) . . ?
C02S C02W C03M 124.1(5) . . ?
C03U C02W C03M 117.7(6) . . ?
N01B C02X C034 118.9(6) . . ?
N01B C02X C02M 124.1(6) . . ?
C034 C02X C02M 117.0(6) . . ?
C039 C02Y C037 121.2(8) . . ?
C04C C02Z C03R 119.1(7) . . ?
O00X C030 C02D 127.3(6) . . ?
O00X C030 C02A 113.0(5) . . ?
C02D C030 C02A 119.7(6) . . ?
C02F C031 C03K 119.0(6) . . ?
C01V C032 C03L 117.3(6) . . ?
O00M C033 N017 124.8(7) . . ?
O00M C033 C03R 119.5(7) . . ?
N017 C033 C03R 115.7(6) . . ?
C02X C034 C03U 122.0(6) . . ?
C03W C035 O00R 124.8(7) . . ?
C03W C035 C03N 120.6(7) . . ?
O00R C035 C03N 114.5(7) . . ?
C02G C036 C038 117.1(7) . . ?
C02Y C037 C02Q 121.2(8) . . ?
C02Y C037 C03T 124.0(8) . . ?
C02Q C037 C03T 114.7(8) . . ?
N00Y C038 N013 114.2(6) . . ?
N00Y C038 C036 125.5(7) . . ?
N013 C038 C036 120.2(6) . . ?
C02Y C039 C03E 120.9(9) . . ?
O00Z C03A Fe02 176.5(7) . . ?
O00B C03B C04I 106.2(6) . . ?
O016 C03C N01P 122.6(8) . . ?
O016 C03C C04G 120.0(8) . . ?
N01P C03C C04G 117.4(9) . . ?
N01D C03D C03S 125.9(9) . . ?
N01D C03D C041 120.3(7) . . ?
C03S C03D C041 113.8(7) . . ?
C039 C03E C02V 119.2(8) . . ?
Cl07 C03F Cl06 110.5(4) . . ?
Cl07 C03F Cl04 111.6(4) . . ?
Cl06 C03F Cl04 108.7(4) . . ?
N01A C03G C042 125.0(7) . . ?
N01A C03G C045 115.5(7) . . ?
C042 C03G C045 119.4(7) . . ?
C046 C03H C03P 115.4(7) . . ?
C047 C03I C048 120.3(7) . . ?
O00K C03J N01G 122.7(7) . . ?
O00K C03J C03X 123.2(7) . . ?
N01G C03J C03X 114.1(6) . . ?
N01B C03K N01G 113.4(5) . . ?
N01B C03K C031 124.0(6) . . ?
N01G C03K C031 122.2(6) . . ?
N00T C03L C032 126.0(7) . . ?
N00T C03L C02T 119.4(6) . . ?
C032 C03L C02T 114.5(6) . . ?
C02M C03M C02W 121.7(6) . . ?
C02L C03N C01Z 120.8(7) . . ?
C02L C03N C035 121.9(7) . . ?
C01Z C03N C035 117.2(7) . . ?
C02G C03O C043 125.9(7) . . ?
C02G C03O C02O 117.3(7) . . ?
C043 C03O C02O 116.8(7) . . ?
N01C C03P N01Q 113.6(5) . . ?
N01C C03P C03H 124.8(6) . . ?
N01Q C03P C03H 120.9(7) . . ?
N015 C03Q N017 113.1(6) . . ?
N015 C03Q C047 120.8(7) . . ?
N017 C03Q C047 125.7(7) . . ?
N01I C03R C02Z 125.0(7) . . ?
N01I C03R C033 118.0(7) . . ?
C02Z C03R C033 116.5(6) . . ?
C03T C03S C03D 117.4(8) . . ?
O00S C03T C03S 125.9(8) . . ?
O00S C03T C037 113.4(8) . . ?
C03S C03T C037 120.7(7) . . ?
N014 C03U C02W 123.0(6) . . ?
N014 C03U C034 117.2(5) . . ?
C02W C03U C034 119.6(6) . . ?
O00V C03V Fe02 178.1(8) . . ?
C035 C03W C03X 117.4(7) . . ?
N00W C03X C03W 124.6(7) . . ?
N00W C03X C03J 117.2(6) . . ?
C03W C03X C03J 118.1(6) . . ?
C04A C03Y O010 125.9(7) . . ?
C04A C03Y C02U 121.4(7) . . ?
O010 C03Y C02U 112.6(7) . . ?
O00G C040 C053 110.2(5) . . ?
O019 C041 N024 124.0(9) . . ?
O019 C041 C03D 117.6(7) . . ?
N024 C041 C03D 118.3(7) . . ?
C043 C042 C03G 117.7(7) . . ?
C042 C043 O00U 125.3(7) . . ?
C042 C043 C03O 120.8(7) . . ?
O00U C043 C03O 113.9(7) . . ?
N01I C044 C04S 120.9(7) . . ?
N01I C044 C04O 121.5(7) . . ?
C04S C044 C04O 117.5(7) . . ?
O01M C045 N011 129.6(8) . . ?
O01M C045 C03G 118.3(8) . . ?
N011 C045 C03G 111.8(6) . . ?
C02K C046 C03H 122.2(7) . . ?
C03I C047 C03Q 119.7(7) . . ?
C02J C048 C03I 118.4(8) . . ?
O00S C049 C05Q 107.1(8) . . ?
C03Y C04A C02E 117.0(7) . . ?
C04S C04B C04T 119.3(9) . . ?
C02Z C04C O012 124.7(8) . . ?
C02Z C04C C04O 119.7(8) . . ?
O012 C04C C04O 115.5(8) . . ?
C04H C04D C04X 125.8(10) . . ?
C04H C04D N020 123.6(8) . . ?
C04X C04D N020 110.4(10) . . ?
C059 C04E C04L 110.9(9) . . ?
C059 C04E C04N 112.4(9) . . ?
C04L C04E C04N 108.2(8) . . ?
C04T C04F C04O 121.4(10) . . ?
N01X C04G C04U 125.6(8) . . ?
N01X C04G C03C 115.6(7) . . ?
C04U C04G C03C 118.8(9) . . ?
C04D C04H N01X 125.6(9) . . ?
C04D C04H C04V 119.5(8) . . ?
N01X C04H C04V 114.7(9) . . ?
C04M C04I C03B 111.7(9) . . ?
C04M C04I C05D 112.7(9) . . ?
C03B C04I C05D 107.1(8) . . ?
C04Q C04J C051 114.9(9) . . ?
C04Q C04J C04K 108.5(9) . . ?
C051 C04J C04K 109.7(7) . . ?
O00U C04K C04J 107.0(8) . . ?
O00R C04L C04E 108.9(8) . . ?
C04F C04O C044 120.3(8) . . ?
C04F C04O C04C 122.5(9) . . ?
C044 C04O C04C 117.1(7) . . ?
C04Z C04P C04X 123.0(9) . . ?
O012 C04R C058 109.7(8) . . ?
C04B C04S C044 121.5(9) . . ?
C04B C04S N024 118.0(8) . . ?
C044 C04S N024 120.1(8) . . ?
C04F C04T C04B 119.9(9) . . ?
C04Y C04U C04G 120.3(11) . . ?
C04Y C04V C04Z 122.3(10) . . ?
C04Y C04V C04H 123.1(8) . . ?
C04Z C04V C04H 114.3(10) . . ?
C05G C04W C055 107.7(10) . . ?
C05G C04W C02N 105.6(9) . . ?
C055 C04W C02N 109.8(8) . . ?
C04D C04X C04P 114.0(11) . . ?
C04U C04Y O018 125.9(11) . . ?
C04U C04Y C04V 117.2(9) . . ?
O018 C04Y C04V 116.3(9) . . ?
C04P C04Z C04V 122.7(11) . . ?
C054 C050 O018 107.8(11) . . ?
C05F C053 C040 130.0(9) . . ?
C05F C053 C03Z 118.0(8) . . ?
C040 C053 C03Z 109.7(6) . . ?
C057 C054 C050 112.7(10) . . ?
C057 C054 C05H 111.3(11) . . ?
C050 C054 C05H 108.7(11) . . ?
C05N C056 O00O 105.9(13) . . ?
C052 C058 C04R 110.4(9) . . ?
C052 C058 C05J 119.2(11) . . ?
C04R C058 C05J 113.8(12) . . ?
O00X C05A C05E 109.0(9) . . ?
O010 C05C C05I 110.3(10) . . ?
C48 C05E C05M 123.0(14) . . ?
C48 C05E C05A 110.2(11) . . ?
C05M C05E C05A 105.6(12) . . ?
C05P C05I C05C 109.4(13) . . ?
C05P C05I C05L 98.7(14) . . ?
C05C C05I C05L 119.3(11) . . ?
C056 C05N C05B 107.1(14) . . ?
C056 C05N C05K 99.5(14) . . ?
C05B C05N C05K 124.4(17) . . ?
C05O C05Q C049 116.4(16) . . ?
C05O C05Q C12 106.7(14) . . ?
C049 C05Q C12 106.0(11) . . ?
C2 C1 C0AA 113.7(13) . . ?
C2 C1 C5 99.0(14) . . ?
C0AA C1 C5 98.4(15) . . ?
O00O C5 C1 106.6(15) . . ?

_refine_diff_density_max         1.155
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.088



_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_squeezed
_database_code_depnum_ccdc_archive 'CCDC 2031552'
loop_
_audit_author_name
_audit_author_address
'Brice Kauffmann'
;CNRS
France
;
_audit_update_record             
;
2020-09-11 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C200 H206 Cl6 Fe2 N30 O37 S2'
_chemical_formula_weight         4010.46

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   26.6118(13)
_cell_length_b                   29.0835(13)
_cell_length_c                   36.1175(12)
_cell_angle_alpha                83.259(3)
_cell_angle_beta                 82.984(3)
_cell_angle_gamma                68.182(4)
_cell_volume                     25678(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35867
_cell_measurement_theta_min      1.795
_cell_measurement_theta_max      44.284

_exptl_crystal_description       cube
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_F_000             8392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.149
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rigaku FR-X rotating anode'
_diffrn_measurement_device_type  'AFC-Kappa goniometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74508
_diffrn_reflns_av_unetI/netI     0.1803
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.795
_diffrn_reflns_theta_max         44.284
_diffrn_reflns_theta_full        44.284
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.897
_reflns_number_total             35867
_reflns_number_gt                9759
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;# SQUEEZE RESULTS (APPEND TO CIF
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_

  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.000  0.000        46         7 ' '
   2  0.435  0.065  0.018      7269      1677 ' '
   3  0.283 -0.008  0.477         9         2 ' '
   4  0.717  0.008  0.522        11         2 ' '
   5  0.315  0.044  0.491        14         3 ' '
   6  0.796  0.226  0.072         9         1 ' '
   7  0.508  0.494  0.462        14         4 ' '
   8  0.492  0.506  0.538        15         3 ' '
   9  0.235  0.500  0.017         7         0 ' '
  10  0.765  0.500  0.983         7         1 ' '
  11  0.204  0.774  0.928         9         1 ' '
  12  0.685  0.956  0.509        13         2 ' '
_platon_squeeze_details
The unit cell contains chloroform molecules which have been treated
as a diffuse contribution to the overall scattering witout
specific atom positions by SQUEEZE/PLATON,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0000063(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         35867
_refine_ls_number_parameters     4990
_refine_ls_number_restraints     8374
_refine_ls_R_factor_all          0.2194
_refine_ls_R_factor_gt           0.1170
_refine_ls_wR_factor_ref         0.2564
_refine_ls_wR_factor_gt          0.2260
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.007

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
C25_1 C 1.0012(9) 0.3575(12) 0.4624(5) 0.48(2) Uani 1 1 d D U . . .
H25A_1 H 0.991251 0.366482 0.436590 0.714 Uiso 1 1 calc R U . . .
H25B_1 H 1.016089 0.380935 0.469698 0.714 Uiso 1 1 calc R U . . .
H25C_1 H 1.028562 0.323795 0.464264 0.714 Uiso 1 1 calc R U . . .
C23_1 C 0.9507(8) 0.3593(10) 0.4885(5) 0.309(14) Uani 1 1 d D U . . .
H23_1 H 0.936510 0.334676 0.481157 0.371 Uiso 1 1 calc R U . . .
C24_1 C 0.9044(9) 0.4127(9) 0.4856(6) 0.382(16) Uani 1 1 d D U . . .
H24A_1 H 0.894868 0.421618 0.459731 0.573 Uiso 1 1 calc R U . . .
H24B_1 H 0.872337 0.412392 0.501991 0.573 Uiso 1 1 calc R U . . .
H24C_1 H 0.917510 0.437174 0.493440 0.573 Uiso 1 1 calc R U . . .
C22_1 C 0.9654(6) 0.3457(7) 0.5279(4) 0.202(8) Uani 1 1 d D U . . .
H22A_1 H 0.994682 0.312551 0.529503 0.242 Uiso 1 1 calc R U . . .
H22B_1 H 0.979260 0.370041 0.535589 0.242 Uiso 1 1 calc R U . . .
O21_1 O 0.9183(4) 0.3449(5) 0.5533(3) 0.197(5) Uani 1 1 d D U . . .
C11_1 C 0.9231(6) 0.3421(5) 0.5895(4) 0.156(7) Uani 1 1 d D U . . .
C12_1 C 0.9721(5) 0.3358(5) 0.6043(3) 0.152(6) Uani 1 1 d D U . . .
H12_1 H 1.003815 0.334413 0.588506 0.183 Uiso 1 1 calc R U . . .
C13_1 C 0.9717(5) 0.3316(5) 0.6436(4) 0.161(7) Uani 1 1 d D U . . .
C15_1 C 1.0196(6) 0.3239(9) 0.6621(4) 0.243(13) Uani 1 1 d D U . . .
O16_1 O 1.0639(4) 0.3138(5) 0.6434(2) 0.202(5) Uani 1 1 d D U . . .
N14_1 N 0.9285(5) 0.3349(4) 0.6676(3) 0.141(5) Uani 1 1 d D U . . .
C9_1 C 0.8804(5) 0.3407(4) 0.6540(4) 0.137(6) Uani 1 1 d D U . . .
C10_1 C 0.8368(5) 0.3421(4) 0.6785(3) 0.115(5) Uani 1 1 d D U . . .
C8_1 C 0.8771(5) 0.3436(4) 0.6146(4) 0.144(6) Uani 1 1 d D U . . .
C7_1 C 0.8287(6) 0.3482(5) 0.6007(4) 0.165(7) Uani 1 1 d D U . . .
H7_1 H 0.825459 0.350225 0.574563 0.198 Uiso 1 1 calc R U . . .
C4_1 C 0.7861(6) 0.3498(4) 0.6264(4) 0.142(6) Uani 1 1 d D U . . .
C6_1 C 0.7893(5) 0.3459(4) 0.6654(4) 0.151(7) Uani 1 1 d D U . . .
N6_1 N 0.7458(5) 0.3462(4) 0.6901(3) 0.144(5) Uani 1 1 d D U . . .
C1_1 C 0.6989(5) 0.3495(4) 0.6774(3) 0.127(5) Uani 1 1 d D U . . .
C75_1 C 0.6566(5) 0.3496(6) 0.7060(4) 0.127(5) Uani 1 1 d D U . . .
C2_1 C 0.6928(5) 0.3531(5) 0.6395(4) 0.145(6) Uani 1 1 d D U . . .
H2_1 H 0.659671 0.354497 0.631235 0.173 Uiso 1 1 calc R U . . .
C3_1 C 0.7349(6) 0.3546(5) 0.6138(4) 0.155(7) Uani 1 1 d D U . . .
O31_1 O 0.7322(4) 0.3592(4) 0.5762(2) 0.165(4) Uani 1 1 d D U . . .
C32_1 C 0.6771(5) 0.3669(7) 0.5643(4) 0.227(9) Uani 1 1 d D U . . .
H32A_1 H 0.648156 0.387447 0.581851 0.273 Uiso 1 1 calc R U . . .
H32B_1 H 0.672822 0.334484 0.564310 0.273 Uiso 1 1 calc R U . . .
C33_1 C 0.6728(7) 0.3936(9) 0.5241(5) 0.310(15) Uani 1 1 d D U . . .
H33_1 H 0.678475 0.425521 0.525062 0.372 Uiso 1 1 calc R U . . .
C35_1 C 0.7185(6) 0.3616(7) 0.5008(4) 0.245(8) Uani 1 1 d D U . . .
H35A_1 H 0.717761 0.376722 0.475022 0.368 Uiso 1 1 calc R U . . .
H35B_1 H 0.752694 0.357785 0.510571 0.368 Uiso 1 1 calc R U . . .
H35C_1 H 0.715582 0.328946 0.501109 0.368 Uiso 1 1 calc R U . . .
C34_1 C 0.6153(6) 0.4065(7) 0.5104(4) 0.266(10) Uani 1 1 d D U . . .
H34A_1 H 0.587657 0.427868 0.527793 0.399 Uiso 1 1 calc R U . . .
H34B_1 H 0.613687 0.423836 0.485396 0.399 Uiso 1 1 calc R U . . .
H34C_1 H 0.608453 0.375768 0.509501 0.399 Uiso 1 1 calc R U . . .
C60_1 C 0.8394(5) 0.3405(5) 0.7191(3) 0.138(6) Uani 1 1 d D U . . .
H60A_1 H 0.806600 0.335690 0.732167 0.166 Uiso 1 1 calc R U . . .
H60B_1 H 0.871427 0.311497 0.726647 0.166 Uiso 1 1 calc R U . . .
C61_1 C 0.8837(5) 0.3905(6) 0.7505(3) 0.190(6) Uani 1 1 d D U . . .
H61A_1 H 0.892303 0.419229 0.738130 0.228 Uiso 1 1 calc R U . . .
H61B_1 H 0.917155 0.360627 0.747864 0.228 Uiso 1 1 calc R U . . .
C62_1 C 0.7966(5) 0.4303(5) 0.7262(3) 0.176(6) Uani 1 1 d D U . . .
H62A_1 H 0.772828 0.425214 0.709336 0.211 Uiso 1 1 calc R U . . .
H62B_1 H 0.809649 0.456471 0.713815 0.211 Uiso 1 1 calc R U . . .
N63_1 N 0.8431(6) 0.3846(5) 0.7307(4) 0.198(7) Uani 1 1 d D U . . .
S64_1 S 0.75525(14) 0.45313(16) 0.77000(11) 0.1498(16) Uani 1 1 d D U . . .
S65_1 S 0.86614(14) 0.40001(17) 0.80119(11) 0.1556(16) Uani 1 1 d D U . . .
O85_1 O 0.6115(4) 0.3443(4) 0.6968(2) 0.153(4) Uani 1 1 d D U . . .
O14_2 O 0.5062(4) 0.3308(5) 0.8836(3) 0.201(5) Uani 1 1 d D U . . .
N11_2 N 0.6625(4) 0.3300(4) 0.8682(3) 0.153(5) Uani 1 1 d D U . . .
O13_2 O 0.6583(4) 0.3144(5) 0.9660(3) 0.191(5) Uani 1 1 d D U . . .
C16_2 C 0.4273(6) 0.3220(7) 0.9186(5) 0.188(8) Uani 1 1 d D U . . .
H16_2 H 0.405362 0.351134 0.902387 0.226 Uiso 1 1 calc R U . . .
N7_2 N 0.6605(4) 0.3375(4) 0.8045(3) 0.155(5) Uani 1 1 d D U . . .
N1_2 N 0.6650(4) 0.3436(5) 0.7419(3) 0.140(5) Uani 1 1 d D U . . .
H1_2 H 0.698233 0.340868 0.745241 0.169 Uiso 1 1 calc R U . . .
C10_2 C 0.6394(5) 0.3255(4) 0.9027(3) 0.158(7) Uani 1 1 d D U . . .
C4_2 C 0.5542(5) 0.3393(5) 0.8114(4) 0.156(6) Uani 1 1 d D U . . .
H4_2 H 0.517650 0.340859 0.813682 0.187 Uiso 1 1 calc R U . . .
C5_2 C 0.5820(5) 0.3346(4) 0.8430(4) 0.154(6) Uani 1 1 d D U . . .
C3_2 C 0.5822(5) 0.3416(5) 0.7763(4) 0.201(8) Uani 1 1 d D U . . .
H3_2 H 0.565261 0.343875 0.754178 0.241 Uiso 1 1 calc R U . . .
C6_2 C 0.6348(5) 0.3345(4) 0.8380(3) 0.154(7) Uani 1 1 d D U . . .
C12_2 C 0.6738(5) 0.3170(7) 0.9322(4) 0.159(7) Uani 1 1 d D U . . .
C2_2 C 0.6363(5) 0.3406(4) 0.7741(3) 0.151(7) Uani 1 1 d D U . . .
C8_2 C 0.5576(5) 0.3309(5) 0.8788(4) 0.199(9) Uani 1 1 d D U . . .
C18_2 C 0.4365(6) 0.2739(6) 0.8998(5) 0.226(8) Uani 1 1 d D U . . .
H18A_2 H 0.401446 0.270799 0.898086 0.339 Uiso 1 1 calc R U . . .
H18B_2 H 0.454661 0.275328 0.874606 0.339 Uiso 1 1 calc R U . . .
H18C_2 H 0.459326 0.245021 0.914790 0.339 Uiso 1 1 calc R U . . .
C15_2 C 0.4815(6) 0.3255(7) 0.9207(4) 0.206(8) Uani 1 1 d D U . . .
H15A_2 H 0.477040 0.354442 0.934455 0.247 Uiso 1 1 calc R U . . .
H15B_2 H 0.505182 0.295174 0.934412 0.247 Uiso 1 1 calc R U . . .
C9_2 C 0.5865(5) 0.3259(5) 0.9102(4) 0.160(6) Uani 1 1 d D U . . .
H9_2 H 0.570866 0.322959 0.935034 0.192 Uiso 1 1 calc R U . . .
C17_2 C 0.3956(6) 0.3227(7) 0.9583(5) 0.250(9) Uani 1 1 d D U . . .
H17A_2 H 0.360391 0.320325 0.956000 0.375 Uiso 1 1 calc R U . . .
H17B_2 H 0.416843 0.294405 0.974578 0.375 Uiso 1 1 calc R U . . .
H17C_2 H 0.389987 0.353698 0.969257 0.375 Uiso 1 1 calc R U . . .
O14_3 O 0.9223(5) 0.2537(6) 1.0201(3) 0.242(6) Uani 1 1 d D U . . .
N11_3 N 0.9097(5) 0.2691(4) 0.9049(3) 0.160(5) Uani 1 1 d D U . . .
O13_3 O 1.0492(4) 0.2291(5) 0.8967(3) 0.224(6) Uani 1 1 d D U . . .
C16_3 C 0.9590(8) 0.2410(10) 1.0783(5) 0.321(16) Uani 1 1 d D U . . .
H16_3 H 0.937453 0.276931 1.081390 0.386 Uiso 1 1 calc R U . . .
N7_3 N 0.8154(5) 0.2938(5) 0.9167(3) 0.173(6) Uani 1 1 d D U . . .
N1_3 N 0.7250(4) 0.3149(4) 0.9212(3) 0.151(5) Uani 1 1 d D U . . .
H1_3 H 0.729701 0.323408 0.897196 0.182 Uiso 1 1 calc R U . . .
C10_3 C 0.9578(5) 0.2544(5) 0.9180(4) 0.178(7) Uani 1 1 d D U . . .
C4_3 C 0.8241(6) 0.2834(5) 0.9915(4) 0.221(10) Uani 1 1 d D U . . .
H4_3 H 0.826513 0.279975 1.017751 0.265 Uiso 1 1 calc R U . . .
C5_3 C 0.8706(6) 0.2742(5) 0.9677(4) 0.223(10) Uani 1 1 d D U . . .
C3_3 C 0.7727(5) 0.2978(5) 0.9776(4) 0.158(6) Uani 1 1 d D U . . .
H3_3 H 0.740822 0.303928 0.994211 0.190 Uiso 1 1 calc R U . . .
C6_3 C 0.8649(5) 0.2794(5) 0.9297(4) 0.184(8) Uani 1 1 d D U . . .
C12_3 C 1.0007(5) 0.2444(8) 0.8893(4) 0.190(8) Uani 1 1 d D U . . .
C2_3 C 0.7695(5) 0.3029(4) 0.9388(4) 0.177(8) Uani 1 1 d D U . . .
C8_3 C 0.9212(6) 0.2588(5) 0.9821(4) 0.209(9) Uani 1 1 d D U . . .
C18_3 C 0.9272(8) 0.2115(9) 1.0956(4) 0.297(12) Uani 1 1 d D U . . .
H18A_3 H 0.918180 0.217483 1.122184 0.445 Uiso 1 1 calc R U . . .
H18B_3 H 0.893703 0.221100 1.083155 0.445 Uiso 1 1 calc R U . . .
H18C_3 H 0.948447 0.176206 1.093137 0.445 Uiso 1 1 calc R U . . .
C15_3 C 0.9751(6) 0.2334(8) 1.0356(5) 0.273(12) Uani 1 1 d D U . . .
H15A_3 H 0.998700 0.251973 1.024724 0.328 Uiso 1 1 calc R U . . .
H15B_3 H 0.993957 0.197824 1.031315 0.328 Uiso 1 1 calc R U . . .
C9_3 C 0.9650(6) 0.2492(6) 0.9555(4) 0.199(8) Uani 1 1 d D U . . .
H9_3 H 1.000644 0.238674 0.963184 0.239 Uiso 1 1 calc R U . . .
C17_3 C 1.0133(8) 0.2260(10) 1.0969(6) 0.415(13) Uani 1 1 d D U . . .
H17A_3 H 1.033972 0.246202 1.084809 0.623 Uiso 1 1 calc R U . . .
H17B_3 H 1.005433 0.231432 1.123551 0.623 Uiso 1 1 calc R U . . .
H17C_3 H 1.034699 0.190773 1.093896 0.623 Uiso 1 1 calc R U . . .
N8_4 N 0.9762(5) 0.2231(5) 0.7349(3) 0.194(6) Uani 1 1 d D U . . .
H8_4 H 0.942791 0.228519 0.744723 0.233 Uiso 1 1 calc R U . . .
N7_4 N 0.9891(5) 0.2354(5) 0.7924(4) 0.159(5) Uani 1 1 d D U . . .
N1_4 N 0.9881(4) 0.2450(5) 0.8541(3) 0.167(5) Uani 1 1 d D U . . .
H1_4 H 0.952906 0.253858 0.852656 0.201 Uiso 1 1 calc R U . . .
C3_4 C 1.0731(7) 0.2250(7) 0.8153(5) 0.251(11) Uani 1 1 d D U . . .
H3_4 H 1.093758 0.224544 0.835133 0.301 Uiso 1 1 calc DR U . . .
C5_4 C 1.0646(6) 0.2163(5) 0.7502(5) 0.184(7) Uani 1 1 d D U . . .
H5_4 H 1.080521 0.210314 0.725412 0.221 Uiso 1 1 calc DR U . . .
C6_4 C 1.0093(7) 0.2258(5) 0.7591(4) 0.198(9) Uani 1 1 d D U . . .
C2_4 C 1.0166(7) 0.2351(5) 0.8212(4) 0.186(8) Uani 1 1 d D U . . .
C4_4 C 1.0969(6) 0.2159(6) 0.7792(5) 0.228(10) Uani 1 1 d D U . . .
H4_4 H 1.134608 0.209313 0.773758 0.273 Uiso 1 1 calc DR U . . .
N_5 N 0.9368(6) 0.0935(5) 0.7052(4) 0.159(6) Uani 1 1 d D U . . .
C2_5 C 0.9912(6) 0.0846(5) 0.6960(4) 0.168(7) Uani 1 1 d D U . . .
C3_5 C 1.0139(6) 0.0696(6) 0.6608(4) 0.195(8) Uani 1 1 d D U . . .
H3_5 H 0.991712 0.067577 0.642820 0.234 Uiso 1 1 calc R U . . .
C4_5 C 1.0681(7) 0.0579(6) 0.6521(4) 0.216(9) Uani 1 1 d D U . . .
H4_5 H 1.083215 0.047760 0.627799 0.259 Uiso 1 1 calc R U . . .
C5_5 C 1.1021(6) 0.0602(6) 0.6772(5) 0.222(10) Uani 1 1 d D U . . .
H5_5 H 1.140092 0.051097 0.670942 0.267 Uiso 1 1 calc R U . . .
C6_5 C 1.0788(6) 0.0762(5) 0.7117(4) 0.192(8) Uani 1 1 d D U . . .
C7_5 C 1.0236(6) 0.0891(5) 0.7228(4) 0.177(8) Uani 1 1 d D U . . .
C8_5 C 1.1125(6) 0.0807(5) 0.7376(5) 0.181(7) Uani 1 1 d D U . . .
C9_5 C 1.0884(7) 0.0959(6) 0.7740(5) 0.221(9) Uani 1 1 d D U . . .
H9_5 H 1.110212 0.098053 0.792205 0.266 Uiso 1 1 calc R U . . .
C10_5 C 1.0332(7) 0.1073(5) 0.7826(4) 0.197(8) Uani 1 1 d D U . . .
N11_5 N 1.0025(5) 0.1046(4) 0.7571(4) 0.162(5) Uani 1 1 d D U . . .
C_5 C 1.0088(7) 0.1224(8) 0.8194(4) 0.192(8) Uani 1 1 d D U . . .
OB_5 O 1.1649(5) 0.0743(6) 0.7263(4) 0.261(7) Uani 1 1 d D U . . .
O_5 O 1.0389(5) 0.1199(5) 0.8440(3) 0.250(6) Uani 1 1 d D U . . .
CG_5 C 1.1937(7) 0.0845(9) 0.7550(5) 0.278(12) Uani 1 1 d D U . . .
HG1_5 H 1.203471 0.056741 0.774649 0.334 Uiso 1 1 calc R U . . .
HG2_5 H 1.170870 0.115453 0.766733 0.334 Uiso 1 1 calc R U . . .
CD_5 C 1.2436(9) 0.0899(10) 0.7338(7) 0.303(14) Uani 1 1 d D U . . .
HD_5 H 1.263285 0.058298 0.721385 0.363 Uiso 1 1 calc R U . . .
CE1_5 C 1.2288(9) 0.1317(9) 0.7023(6) 0.323(13) Uani 1 1 d D U . . .
HE1A_5 H 1.203907 0.126574 0.686746 0.485 Uiso 1 1 calc R U . . .
HE1B_5 H 1.211070 0.163764 0.713220 0.485 Uiso 1 1 calc R U . . .
HE1C_5 H 1.261814 0.131479 0.686919 0.485 Uiso 1 1 calc R U . . .
CE2_5 C 1.2816(8) 0.0941(10) 0.7594(7) 0.403(17) Uani 1 1 d D U . . .
HE2A_5 H 1.313596 0.097493 0.744594 0.605 Uiso 1 1 calc R U . . .
HE2B_5 H 1.263116 0.123309 0.773658 0.605 Uiso 1 1 calc R U . . .
HE2C_5 H 1.292926 0.064186 0.776686 0.605 Uiso 1 1 calc R U . . .
N_6 N 0.9550(6) 0.1387(6) 0.8249(4) 0.213(7) Uani 1 1 d D U . . .
H0_6 H 0.938799 0.141571 0.804475 0.256 Uiso 1 1 calc R U . . .
C2_6 C 0.9192(7) 0.1521(6) 0.8568(5) 0.221(9) Uani 1 1 d D U . . .
C3_6 C 0.9392(8) 0.1439(8) 0.8911(5) 0.299(12) Uani 1 1 d D U . . .
H3_6 H 0.977282 0.131389 0.893297 0.359 Uiso 1 1 calc R U . . .
C4_6 C 0.9024(10) 0.1544(8) 0.9230(5) 0.312(14) Uani 1 1 d D U . . .
H4_6 H 0.914689 0.150174 0.947217 0.375 Uiso 1 1 calc R U . . .
C5_6 C 0.8484(9) 0.1707(7) 0.9182(6) 0.283(10) Uani 1 1 d D U . . .
H5_6 H 0.823688 0.177149 0.939985 0.340 Uiso 1 1 calc R U . . .
C6_6 C 0.8265(8) 0.1787(6) 0.8839(6) 0.259(10) Uani 1 1 d D U . . .
C7_6 C 0.8629(7) 0.1708(6) 0.8519(5) 0.241(10) Uani 1 1 d D U . . .
C8_6 C 0.7710(8) 0.1934(6) 0.8816(5) 0.280(11) Uani 1 1 d D U . . .
C9_6 C 0.7501(7) 0.2028(7) 0.8465(5) 0.259(9) Uani 1 1 d D U . . .
H9_6 H 0.712407 0.212201 0.843839 0.310 Uiso 1 1 calc R U . . .
C10_6 C 0.7894(7) 0.1971(6) 0.8154(4) 0.212(8) Uani 1 1 d D U . . .
N11_6 N 0.8429(6) 0.1819(6) 0.8177(4) 0.201(6) Uani 1 1 d D U . . .
C_6 C 0.7707(7) 0.2105(9) 0.7788(5) 0.215(9) Uani 1 1 d D U . . .
OB_6 O 0.7372(9) 0.1990(8) 0.9155(4) 0.364(10) Uani 1 1 d D U . . .
O_6 O 0.7226(5) 0.2151(7) 0.7758(4) 0.267(7) Uani 1 1 d D U . . .
CG_6 C 0.6882(9) 0.1927(12) 0.9069(7) 0.411(19) Uani 1 1 d D U . . .
HG1_6 H 0.697705 0.167057 0.888864 0.493 Uiso 1 1 calc R U . . .
HG2_6 H 0.663405 0.224340 0.895391 0.493 Uiso 1 1 calc R U . . .
CD_6 C 0.6606(10) 0.1775(11) 0.9420(8) 0.47(2) Uani 1 1 d D U . . .
HD_6 H 0.658302 0.201023 0.960793 0.564 Uiso 1 1 calc R U . . .
CE1_6 C 0.7002(11) 0.1266(9) 0.9557(7) 0.481(17) Uani 1 1 d D U . . .
HE1A_6 H 0.735548 0.128786 0.957915 0.722 Uiso 1 1 calc R U . . .
HE1B_6 H 0.685913 0.116027 0.980115 0.722 Uiso 1 1 calc R U . . .
HE1C_6 H 0.704448 0.102361 0.937697 0.722 Uiso 1 1 calc R U . . .
CE2_6 C 0.6035(10) 0.1846(11) 0.9361(8) 0.51(2) Uani 1 1 d D U . . .
HE2A_6 H 0.585938 0.174412 0.959379 0.765 Uiso 1 1 calc R U . . .
HE2B_6 H 0.583500 0.219624 0.928874 0.765 Uiso 1 1 calc R U . . .
HE2C_6 H 0.603717 0.164226 0.916260 0.765 Uiso 1 1 calc R U . . .
N_7 N 0.8085(5) 0.2117(6) 0.7502(4) 0.207(7) Uani 1 1 d D U . . .
H0_7 H 0.840620 0.207795 0.756909 0.248 Uiso 1 1 calc R U . . .
C2_7 C 0.8037(7) 0.2181(6) 0.7129(5) 0.213(9) Uani 1 1 d D U . . .
C3_7 C 0.7573(7) 0.2220(7) 0.6976(5) 0.227(9) Uani 1 1 d D U . . .
H3_7 H 0.725808 0.224120 0.713849 0.273 Uiso 1 1 calc R U . . .
C4_7 C 0.7547(8) 0.2231(7) 0.6589(6) 0.266(12) Uani 1 1 d D U . . .
H4_7 H 0.721709 0.225413 0.649814 0.319 Uiso 1 1 calc R U . . .
C5_7 C 0.7978(8) 0.2208(6) 0.6345(5) 0.217(8) Uani 1 1 d D U . . .
H5_7 H 0.796277 0.221239 0.608311 0.261 Uiso 1 1 calc R U . . .
C6_7 C 0.8460(7) 0.2177(5) 0.6499(5) 0.201(7) Uani 1 1 d D U . . .
C7_7 C 0.8472(6) 0.2172(5) 0.6883(5) 0.176(7) Uani 1 1 d D U . . .
C8_7 C 0.8935(7) 0.2142(5) 0.6273(5) 0.246(10) Uani 1 1 d D U . . .
C9_7 C 0.9418(6) 0.2116(5) 0.6413(4) 0.193(7) Uani 1 1 d D U . . .
H9_7 H 0.973954 0.208551 0.625521 0.232 Uiso 1 1 calc R U . . .
C10_7 C 0.9390(7) 0.2138(5) 0.6807(5) 0.191(8) Uani 1 1 d D U . . .
N11_7 N 0.8938(6) 0.2160(5) 0.7011(3) 0.184(6) Uani 1 1 d D U . . .
C_7 C 0.9842(6) 0.2137(7) 0.6985(4) 0.166(7) Uani 1 1 d D U . . .
OB_7 O 0.8915(6) 0.2125(5) 0.5898(4) 0.245(6) Uani 1 1 d D U . . .
O_7 O 1.0270(4) 0.2163(5) 0.6788(3) 0.200(5) Uani 1 1 d D U . . .
CG_7 C 0.9398(9) 0.2122(12) 0.5669(5) 0.368(17) Uani 1 1 d D U . . .
HG1_7 H 0.971418 0.181897 0.572738 0.441 Uiso 1 1 calc R U . . .
HG2_7 H 0.948388 0.241902 0.569690 0.441 Uiso 1 1 calc R U . . .
CD_7 C 0.9222(9) 0.2132(9) 0.5262(6) 0.306(14) Uani 1 1 d D U . . .
HD_7 H 0.908897 0.185466 0.524972 0.367 Uiso 1 1 calc R U . . .
CE1_7 C 0.8765(10) 0.2639(9) 0.5185(5) 0.385(16) Uani 1 1 d D U . . .
HE1A_7 H 0.845019 0.266695 0.536542 0.577 Uiso 1 1 calc R U . . .
HE1B_7 H 0.889520 0.290639 0.521012 0.577 Uiso 1 1 calc R U . . .
HE1C_7 H 0.865920 0.266397 0.493069 0.577 Uiso 1 1 calc R U . . .
CE2_7 C 0.9710(9) 0.2074(10) 0.4992(5) 0.377(13) Uani 1 1 d D U . . .
HE2A_7 H 0.999378 0.174984 0.504714 0.566 Uiso 1 1 calc R U . . .
HE2B_7 H 0.961074 0.209571 0.473660 0.566 Uiso 1 1 calc R U . . .
HE2C_7 H 0.984674 0.233813 0.501603 0.566 Uiso 1 1 calc R U . . .
C25_12 C 1.2796(9) 0.3344(9) 0.8673(8) 0.433(19) Uani 1 1 d D U . . .
H25A_12 H 1.270216 0.363844 0.881212 0.650 Uiso 1 1 calc R U . . .
H25B_12 H 1.316661 0.326009 0.855323 0.650 Uiso 1 1 calc R U . . .
H25C_12 H 1.254160 0.341194 0.848149 0.650 Uiso 1 1 calc R U . . .
C23_12 C 1.2761(7) 0.2891(10) 0.8953(6) 0.298(14) Uani 1 1 d D U . . .
H23_12 H 1.300545 0.281720 0.915902 0.357 Uiso 1 1 calc R U . . .
C24_12 C 1.2916(9) 0.2449(9) 0.8708(9) 0.47(2) Uani 1 1 d D U . . .
H24A_12 H 1.329582 0.235859 0.860747 0.701 Uiso 1 1 calc R U . . .
H24B_12 H 1.286785 0.216383 0.886132 0.701 Uiso 1 1 calc R U . . .
H24C_12 H 1.268122 0.254254 0.850180 0.701 Uiso 1 1 calc R U . . .
C22_12 C 1.2166(5) 0.3014(7) 0.9102(4) 0.228(9) Uani 1 1 d D U . . .
H22A_12 H 1.211959 0.273371 0.926740 0.274 Uiso 1 1 calc R U . . .
H22B_12 H 1.203337 0.331459 0.924304 0.274 Uiso 1 1 calc R U . . .
O21_12 O 1.1881(4) 0.3099(5) 0.8769(3) 0.182(5) Uani 1 1 d D U . . .
C11_12 C 1.1331(5) 0.3219(5) 0.8824(4) 0.156(7) Uani 1 1 d D U . . .
C12_12 C 1.1030(5) 0.3279(5) 0.9168(4) 0.160(7) Uani 1 1 d D U . . .
H12_12 H 1.120220 0.322782 0.939258 0.193 Uiso 1 1 calc R U . . .
C13_12 C 1.0456(5) 0.3421(5) 0.9175(4) 0.150(7) Uani 1 1 d D U . . .
C15_12 C 1.0142(6) 0.3469(6) 0.9525(4) 0.139(6) Uani 1 1 d D U . . .
O16_12 O 1.0362(3) 0.3151(4) 0.9792(2) 0.156(4) Uani 1 1 d D U . . .
N14_12 N 1.0201(4) 0.3477(4) 0.8874(3) 0.135(5) Uani 1 1 d D U . . .
C9_12 C 1.0486(5) 0.3414(5) 0.8541(4) 0.166(8) Uani 1 1 d D U . . .
C10_12 C 1.0226(5) 0.3468(5) 0.8218(3) 0.142(6) Uani 1 1 d D U . . .
H10_12 H 0.984309 0.355740 0.824259 0.170 Uiso 1 1 calc R U . . .
C8_12 C 1.1067(5) 0.3289(4) 0.8499(4) 0.153(7) Uani 1 1 d D U . . .
C7_12 C 1.1335(5) 0.3236(5) 0.8137(4) 0.147(6) Uani 1 1 d D U . . .
H7_12 H 1.171439 0.316986 0.810754 0.177 Uiso 1 1 calc R U . . .
C4_12 C 1.1067(6) 0.3276(5) 0.7823(4) 0.157(7) Uani 1 1 d D U . . .
C6_12 C 1.0494(6) 0.3400(4) 0.7861(4) 0.139(6) Uani 1 1 d D U . . .
N6_12 N 1.0207(4) 0.3436(4) 0.7570(3) 0.155(5) Uani 1 1 d D U . . .
C1_12 C 1.0457(6) 0.3332(5) 0.7237(4) 0.162(8) Uani 1 1 d D U . . .
N0_12 N 1.0135(4) 0.3338(5) 0.6982(3) 0.153(5) Uani 1 1 d D U . . .
H0_12 H 0.979309 0.342987 0.707278 0.183 Uiso 1 1 calc R U . . .
C2_12 C 1.1035(5) 0.3207(5) 0.7169(3) 0.144(6) Uani 1 1 d D U . . .
H2_12 H 1.121146 0.314587 0.692441 0.173 Uiso 1 1 calc R U . . .
C3_12 C 1.1325(5) 0.3178(5) 0.7464(4) 0.172(8) Uani 1 1 d D U . . .
O31_12 O 1.1872(4) 0.3064(4) 0.7437(3) 0.185(5) Uani 1 1 d D U . . .
C32_12 C 1.2187(5) 0.2922(6) 0.7077(4) 0.195(7) Uani 1 1 d D U . . .
H32A_12 H 1.205552 0.318210 0.687180 0.234 Uiso 1 1 calc R U . . .
H32B_12 H 1.218760 0.260185 0.700872 0.234 Uiso 1 1 calc R U . . .
C33_12 C 1.2785(6) 0.2875(8) 0.7191(5) 0.249(10) Uani 1 1 d D U . . .
H33_12 H 1.277629 0.315336 0.733301 0.299 Uiso 1 1 calc R U . . .
C35_12 C 1.3046(7) 0.2884(11) 0.6784(5) 0.49(2) Uani 1 1 d D U . . .
H35A_12 H 1.290497 0.322251 0.666489 0.738 Uiso 1 1 calc R U . . .
H35B_12 H 1.344115 0.277443 0.678570 0.738 Uiso 1 1 calc R U . . .
H35C_12 H 1.295645 0.266016 0.664301 0.738 Uiso 1 1 calc R U . . .
C34_12 C 1.2969(6) 0.2370(7) 0.7409(5) 0.291(10) Uani 1 1 d D U . . .
H34A_12 H 1.278412 0.239933 0.766168 0.436 Uiso 1 1 calc R U . . .
H34B_12 H 1.287758 0.213535 0.728128 0.436 Uiso 1 1 calc R U . . .
H34C_12 H 1.336228 0.224963 0.742397 0.436 Uiso 1 1 calc R U . . .
C25_13 C 0.7044(4) 0.4289(5) 1.2496(3) 0.121(5) Uani 1 1 d D U . . .
H25A_13 H 0.685844 0.405082 1.255643 0.181 Uiso 1 1 calc R U . . .
H25B_13 H 0.725582 0.427650 1.270252 0.181 Uiso 1 1 calc R U . . .
H25C_13 H 0.677340 0.462432 1.245683 0.181 Uiso 1 1 calc R U . . .
C23_13 C 0.7423(6) 0.4155(6) 1.2139(3) 0.142(6) Uani 1 1 d D U . . .
H23_13 H 0.770553 0.382153 1.219798 0.171 Uiso 1 1 calc R U . . .
C24_13 C 0.7725(5) 0.4513(6) 1.2028(4) 0.186(7) Uani 1 1 d D U . . .
H24A_13 H 0.796298 0.441495 1.179906 0.279 Uiso 1 1 calc R U . . .
H24B_13 H 0.746208 0.485140 1.198463 0.279 Uiso 1 1 calc R U . . .
H24C_13 H 0.794450 0.450358 1.223031 0.279 Uiso 1 1 calc R U . . .
C22_13 C 0.7150(5) 0.4102(5) 1.1802(3) 0.124(5) Uani 1 1 d D U . . .
H22A_13 H 0.699247 0.384149 1.186896 0.149 Uiso 1 1 calc R U . . .
H22B_13 H 0.685034 0.441935 1.174392 0.149 Uiso 1 1 calc R U . . .
O21_13 O 0.7519(3) 0.3979(4) 1.1484(2) 0.136(4) Uani 1 1 d D U . . .
C11_13 C 0.7345(5) 0.3998(4) 1.1147(3) 0.098(5) Uani 1 1 d D U . . .
C12_13 C 0.6800(4) 0.4064(5) 1.1096(3) 0.129(6) Uani 1 1 d D U . . .
H12_13 H 0.653480 0.408531 1.130060 0.155 Uiso 1 1 calc R U . . .
C13_13 C 0.6677(5) 0.4096(4) 1.0719(4) 0.148(7) Uani 1 1 d D U . . .
C15_13 C 0.6104(5) 0.4178(7) 1.0656(4) 0.144(7) Uani 1 1 d D U . . .
O16_13 O 0.5755(3) 0.4220(4) 1.0918(2) 0.133(4) Uani 1 1 d D U . . .
N14_13 N 0.7026(4) 0.4070(4) 1.0422(3) 0.129(5) Uani 1 1 d D U . . .
C9_13 C 0.7562(5) 0.4001(4) 1.0466(3) 0.111(5) Uani 1 1 d D U . . .
C10_13 C 0.7924(4) 0.3974(4) 1.0163(3) 0.120(5) Uani 1 1 d D U . . .
H10_13 H 0.780895 0.401645 0.991777 0.145 Uiso 1 1 calc R U . . .
C8_13 C 0.7713(5) 0.3957(4) 1.0833(3) 0.111(5) Uani 1 1 d D U . . .
C7_13 C 0.8269(4) 0.3875(4) 1.0883(3) 0.127(6) Uani 1 1 d D U . . .
H7_13 H 0.838109 0.384921 1.112676 0.152 Uiso 1 1 calc R U . . .
C4_13 C 0.8629(5) 0.3833(4) 1.0581(3) 0.120(6) Uani 1 1 d D U . . .
C6_13 C 0.8471(5) 0.3882(4) 1.0213(3) 0.130(6) Uani 1 1 d D U . . .
N6_13 N 0.8809(4) 0.3869(4) 0.9895(3) 0.128(5) Uani 1 1 d D U . . .
C1_13 C 0.9308(5) 0.3810(5) 0.9937(4) 0.146(7) Uani 1 1 d D U . . .
N0_13 N 0.9611(5) 0.3812(5) 0.9607(3) 0.132(4) Uani 1 1 d D U . . .
C2_13 C 0.9524(5) 0.3747(5) 1.0275(4) 0.168(8) Uani 1 1 d D U . . .
H2_13 H 0.989677 0.369447 1.028339 0.201 Uiso 1 1 calc R U . . .
C3_13 C 0.9195(5) 0.3761(4) 1.0597(4) 0.120(5) Uani 1 1 d D U . . .
O31_13 O 0.9332(4) 0.3711(5) 1.0954(2) 0.196(6) Uani 1 1 d D U . . .
C32_13 C 0.9882(5) 0.3694(6) 1.0993(3) 0.167(7) Uani 1 1 d D U . . .
H32A_13 H 0.991840 0.401489 1.089978 0.200 Uiso 1 1 calc R U . . .
H32B_13 H 1.015690 0.342735 1.085037 0.200 Uiso 1 1 calc R U . . .
C33_13 C 0.9950(5) 0.3590(7) 1.1402(4) 0.190(9) Uani 1 1 d D U . . .
H33_13 H 0.986048 0.329425 1.150981 0.228 Uiso 1 1 calc R U . . .
C35_13 C 1.0551(5) 0.3516(10) 1.1441(4) 0.430(19) Uani 1 1 d D U . . .
H35A_13 H 1.062254 0.344582 1.170583 0.645 Uiso 1 1 calc R U . . .
H35B_13 H 1.079267 0.323611 1.130064 0.645 Uiso 1 1 calc R U . . .
H35C_13 H 1.061804 0.381815 1.134183 0.645 Uiso 1 1 calc R U . . .
C34_13 C 0.9561(6) 0.4074(7) 1.1573(4) 0.222(9) Uani 1 1 d D U . . .
H34A_13 H 0.958001 0.403769 1.184455 0.333 Uiso 1 1 calc R U . . .
H34B_13 H 0.966743 0.435243 1.146455 0.333 Uiso 1 1 calc R U . . .
H34C_13 H 0.918813 0.413720 1.151770 0.333 Uiso 1 1 calc R U . . .
C25_14 C 0.2518(5) 0.4334(6) 0.9590(4) 0.214(9) Uani 1 1 d D U . . .
H25A_14 H 0.285124 0.428498 0.970375 0.321 Uiso 1 1 calc R U . . .
H25B_14 H 0.221330 0.439793 0.978336 0.321 Uiso 1 1 calc R U . . .
H25C_14 H 0.256203 0.403477 0.946904 0.321 Uiso 1 1 calc R U . . .
C23_14 C 0.2403(5) 0.4776(6) 0.9298(4) 0.152(7) Uani 1 1 d D U . . .
H23_14 H 0.235172 0.507984 0.942500 0.182 Uiso 1 1 calc R U . . .
C24_14 C 0.1878(4) 0.4860(5) 0.9114(3) 0.169(7) Uani 1 1 d D U . . .
H24A_14 H 0.180906 0.514485 0.892750 0.253 Uiso 1 1 calc R U . . .
H24B_14 H 0.192034 0.456260 0.899204 0.253 Uiso 1 1 calc R U . . .
H24C_14 H 0.157161 0.492576 0.930636 0.253 Uiso 1 1 calc R U . . .
C22_14 C 0.2879(4) 0.4703(5) 0.8979(3) 0.140(6) Uani 1 1 d D U . . .
H22A_14 H 0.294816 0.440103 0.884961 0.169 Uiso 1 1 calc R U . . .
H22B_14 H 0.279848 0.499426 0.879378 0.169 Uiso 1 1 calc R U . . .
O21_14 O 0.3325(3) 0.4653(4) 0.9180(2) 0.133(4) Uani 1 1 d D U . . .
C11_14 C 0.3792(5) 0.4618(4) 0.8971(4) 0.123(6) Uani 1 1 d D U . . .
C12_14 C 0.3880(5) 0.4597(4) 0.8582(3) 0.118(5) Uani 1 1 d D U . . .
H12_14 H 0.359897 0.461092 0.843689 0.141 Uiso 1 1 calc R U . . .
C13_14 C 0.4410(5) 0.4552(4) 0.8412(3) 0.101(5) Uani 1 1 d D U . . .
C15_14 C 0.4499(6) 0.4571(6) 0.8014(3) 0.149(7) Uani 1 1 d D U . . .
O16_14 O 0.4104(3) 0.4592(4) 0.7836(2) 0.156(4) Uani 1 1 d D U . . .
N14_14 N 0.4832(4) 0.4527(4) 0.8593(3) 0.121(4) Uani 1 1 d D U . . .
C9_14 C 0.4755(5) 0.4522(4) 0.8973(3) 0.111(5) Uani 1 1 d D U . . .
C10_14 C 0.5201(4) 0.4440(4) 0.9177(3) 0.129(6) Uani 1 1 d D U . . .
H10_14 H 0.554531 0.440504 0.904871 0.154 Uiso 1 1 calc R U . . .
C8_14 C 0.4241(5) 0.4580(4) 0.9180(3) 0.123(6) Uani 1 1 d D U . . .
C7_14 C 0.4187(4) 0.4574(4) 0.9572(3) 0.119(5) Uani 1 1 d D U . . .
H7_14 H 0.384053 0.462945 0.970377 0.143 Uiso 1 1 calc R U . . .
C4_14 C 0.4628(5) 0.4489(4) 0.9769(3) 0.114(5) Uani 1 1 d D U . . .
C6_14 C 0.5140(5) 0.4410(4) 0.9569(3) 0.137(6) Uani 1 1 d D U . . .
N6_14 N 0.5617(3) 0.4304(4) 0.9748(3) 0.117(4) Uani 1 1 d D U . . .
C1_14 C 0.5566(5) 0.4309(4) 1.0115(4) 0.137(6) Uani 1 1 d D U . . .
N0_14 N 0.6031(4) 0.4211(4) 1.0286(3) 0.131(4) Uani 1 1 d D U . . .
H0_14 H 0.632697 0.416295 1.013301 0.157 Uiso 1 1 calc R U . . .
C2_14 C 0.5058(5) 0.4400(5) 1.0334(3) 0.134(6) Uani 1 1 d D U . . .
H2_14 H 0.503674 0.440381 1.059795 0.160 Uiso 1 1 calc R U . . .
C3_14 C 0.4600(5) 0.4482(4) 1.0155(3) 0.131(6) Uani 1 1 d D U . . .
O31_14 O 0.4096(3) 0.4566(4) 1.0321(2) 0.136(4) Uani 1 1 d D U . . .
C32_14 C 0.3998(4) 0.4657(6) 1.0704(3) 0.145(6) Uani 1 1 d D U . . .
H32A_14 H 0.415455 0.490273 1.075028 0.174 Uiso 1 1 calc R U . . .
H32B_14 H 0.417424 0.434571 1.085755 0.174 Uiso 1 1 calc R U . . .
C33_14 C 0.3371(6) 0.4861(6) 1.0817(4) 0.168(7) Uani 1 1 d D U . . .
H33_14 H 0.330679 0.491546 1.108987 0.202 Uiso 1 1 calc R U . . .
C35_14 C 0.3131(5) 0.5362(6) 1.0590(4) 0.208(7) Uani 1 1 d D U . . .
H35A_14 H 0.330147 0.558916 1.064751 0.312 Uiso 1 1 calc R U . . .
H35B_14 H 0.320053 0.531215 1.032229 0.312 Uiso 1 1 calc R U . . .
H35C_14 H 0.273855 0.550585 1.065562 0.312 Uiso 1 1 calc R U . . .
C34_14 C 0.3122(6) 0.4483(6) 1.0742(4) 0.205(7) Uani 1 1 d D U . . .
H34A_14 H 0.328744 0.417033 1.089221 0.308 Uiso 1 1 calc R U . . .
H34B_14 H 0.272945 0.461570 1.080897 0.308 Uiso 1 1 calc R U . . .
H34C_14 H 0.319143 0.442200 1.047564 0.308 Uiso 1 1 calc R U . . .
C25_15 C 0.5933(9) 0.5816(11) 0.4727(5) 0.53(3) Uani 1 1 d D U . . .
H25A_15 H 0.621433 0.557493 0.457263 0.802 Uiso 1 1 calc R U . . .
H25B_15 H 0.563406 0.601698 0.457537 0.802 Uiso 1 1 calc R U . . .
H25C_15 H 0.608834 0.603233 0.482088 0.802 Uiso 1 1 calc R U . . .
C23_15 C 0.5705(7) 0.5521(8) 0.5079(5) 0.355(17) Uani 1 1 d D U . . .
H23_15 H 0.559436 0.524617 0.502023 0.426 Uiso 1 1 calc R U . . .
C24_15 C 0.5281(7) 0.5935(7) 0.5288(5) 0.321(14) Uani 1 1 d D U . . .
H24A_15 H 0.494387 0.605731 0.516279 0.481 Uiso 1 1 calc R U . . .
H24B_15 H 0.521056 0.580868 0.554553 0.481 Uiso 1 1 calc R U . . .
H24C_15 H 0.541295 0.620683 0.529250 0.481 Uiso 1 1 calc R U . . .
C22_15 C 0.6212(6) 0.5370(7) 0.5315(4) 0.206(9) Uani 1 1 d D U . . .
H22A_15 H 0.654119 0.514816 0.517729 0.247 Uiso 1 1 calc R U . . .
H22B_15 H 0.627796 0.566893 0.536587 0.247 Uiso 1 1 calc R U . . .
O21_15 O 0.6087(4) 0.5118(5) 0.5659(3) 0.174(5) Uani 1 1 d D U . . .
C11_15 C 0.6442(6) 0.4970(5) 0.5937(4) 0.145(6) Uani 1 1 d D U . . .
C12_15 C 0.6962(5) 0.4926(5) 0.5887(4) 0.170(7) Uani 1 1 d D U . . .
H12_15 H 0.711371 0.499460 0.564419 0.203 Uiso 1 1 calc R U . . .
C13_15 C 0.7282(6) 0.4784(4) 0.6183(4) 0.132(6) Uani 1 1 d D U . . .
C15_15 C 0.7834(6) 0.4735(8) 0.6095(4) 0.156(7) Uani 1 1 d D U . . .
O16_15 O 0.8063(4) 0.4789(6) 0.5787(3) 0.214(6) Uani 1 1 d D U . . .
N14_15 N 0.7103(4) 0.4702(4) 0.6526(3) 0.146(5) Uani 1 1 d D U . . .
C9_15 C 0.6576(5) 0.4731(4) 0.6592(4) 0.133(6) Uani 1 1 d D U . . .
C10_15 C 0.6366(5) 0.4637(5) 0.6951(4) 0.141(6) Uani 1 1 d D U . . .
H10_15 H 0.660228 0.453174 0.714612 0.169 Uiso 1 1 calc R U . . .
C8_15 C 0.6205(5) 0.4878(4) 0.6301(4) 0.145(6) Uani 1 1 d D U . . .
C7_15 C 0.5669(5) 0.4935(5) 0.6385(4) 0.153(7) Uani 1 1 d D U . . .
H7_15 H 0.543202 0.504000 0.619005 0.184 Uiso 1 1 calc R U . . .
C4_15 C 0.5463(5) 0.4846(4) 0.6744(4) 0.127(5) Uani 1 1 d D U . . .
C6_15 C 0.5816(5) 0.4689(4) 0.7040(4) 0.115(5) Uani 1 1 d D U . . .
N6_15 N 0.5632(4) 0.4618(4) 0.7400(3) 0.114(4) Uani 1 1 d D U . . .
C1_15 C 0.5109(5) 0.4681(5) 0.7473(4) 0.143(7) Uani 1 1 d D U . . .
N0_15 N 0.4957(4) 0.4612(5) 0.7841(3) 0.161(6) Uani 1 1 d D U . . .
H0_15 H 0.520166 0.459119 0.799208 0.193 Uiso 1 1 calc R U . . .
C2_15 C 0.4732(5) 0.4829(5) 0.7194(3) 0.137(6) Uani 1 1 d D U . . .
H2_15 H 0.436313 0.486525 0.726001 0.164 Uiso 1 1 calc R U . . .
C3_15 C 0.4903(5) 0.4918(5) 0.6832(4) 0.145(6) Uani 1 1 d D U . . .
O31_15 O 0.4591(4) 0.5084(4) 0.6544(2) 0.153(4) Uani 1 1 d D U . . .
C32_15 C 0.4020(5) 0.5175(6) 0.6641(3) 0.150(6) Uani 1 1 d D U . . .
H32A_15 H 0.386332 0.544439 0.681285 0.180 Uiso 1 1 calc R U . . .
H32B_15 H 0.397143 0.487159 0.676725 0.180 Uiso 1 1 calc R U . . .
C33_15 C 0.3730(6) 0.5329(7) 0.6270(4) 0.169(7) Uani 1 1 d D U . . .
H33_15 H 0.378538 0.563717 0.615116 0.203 Uiso 1 1 calc R U . . .
C35_15 C 0.3968(6) 0.4934(7) 0.5999(4) 0.211(9) Uani 1 1 d D U . . .
H35A_15 H 0.435710 0.486805 0.594489 0.317 Uiso 1 1 calc R U . . .
H35B_15 H 0.391411 0.462962 0.610851 0.317 Uiso 1 1 calc R U . . .
H35C_15 H 0.378676 0.504772 0.576670 0.317 Uiso 1 1 calc R U . . .
C34_15 C 0.3120(5) 0.5455(6) 0.6370(4) 0.196(8) Uani 1 1 d D U . . .
H34A_15 H 0.298509 0.571388 0.654663 0.294 Uiso 1 1 calc R U . . .
H34B_15 H 0.292800 0.557505 0.614193 0.294 Uiso 1 1 calc R U . . .
H34C_15 H 0.305535 0.515695 0.648375 0.294 Uiso 1 1 calc R U . . .
C_16 C 0.8668(6) 0.4638(7) 0.6365(5) 0.285(11) Uani 1 1 d D U . . .
H0A_16 H 0.881710 0.455620 0.660990 0.427 Uiso 1 1 calc R U . . .
H0B_16 H 0.889865 0.439415 0.619175 0.427 Uiso 1 1 calc R U . . .
H0C_16 H 0.865751 0.497049 0.626733 0.427 Uiso 1 1 calc R U . . .
O_16 O 0.8112(4) 0.4630(4) 0.6406(3) 0.148(4) Uani 1 1 d D U . . .
Fe01_20 Fe 0.78227(10) 0.40367(11) 0.82170(7) 0.1556(10) Uani 1 1 d D U . . .
Fe02_20 Fe 0.80481(10) 0.47858(11) 0.80451(7) 0.1631(11) Uani 1 1 d D U . . .
C25_31 C 0.4599(8) 0.8772(11) 0.9730(5) 0.438(18) Uani 1 1 d D U . . .
H25A_31 H 0.486267 0.843248 0.976197 0.656 Uiso 1 1 calc R U . . .
H25B_31 H 0.477504 0.898320 0.958095 0.656 Uiso 1 1 calc R U . . .
H25C_31 H 0.446250 0.890181 0.997603 0.656 Uiso 1 1 calc R U . . .
C23_31 C 0.4119(8) 0.8772(9) 0.9527(5) 0.321(13) Uani 1 1 d D U . . .
H23_31 H 0.394819 0.854294 0.966880 0.386 Uiso 1 1 calc R U . . .
C24_31 C 0.3707(9) 0.9278(8) 0.9471(6) 0.361(13) Uani 1 1 d D U . . .
H24A_31 H 0.341044 0.926338 0.934238 0.542 Uiso 1 1 calc R U . . .
H24B_31 H 0.356265 0.941195 0.971493 0.542 Uiso 1 1 calc R U . . .
H24C_31 H 0.387519 0.949335 0.931985 0.542 Uiso 1 1 calc R U . . .
C22_31 C 0.4362(8) 0.8589(10) 0.9135(5) 0.357(15) Uani 1 1 d D U . . .
H22A_31 H 0.449774 0.883261 0.898429 0.429 Uiso 1 1 calc R U . . .
H22B_31 H 0.466632 0.826566 0.915800 0.429 Uiso 1 1 calc R U . . .
O21_31 O 0.3926(5) 0.8541(5) 0.8965(3) 0.227(6) Uani 1 1 d D U . . .
C11_31 C 0.4017(6) 0.8432(5) 0.8608(4) 0.174(7) Uani 1 1 d D U . . .
C12_31 C 0.4519(6) 0.8362(6) 0.8387(4) 0.187(8) Uani 1 1 d D U . . .
H12_31 H 0.482864 0.835514 0.849594 0.224 Uiso 1 1 calc R U . . .
C13_31 C 0.4543(6) 0.8305(4) 0.8006(4) 0.141(6) Uani 1 1 d D U . . .
C15_31 C 0.5043(6) 0.8261(8) 0.7774(4) 0.172(8) Uani 1 1 d D U . . .
O16_31 O 0.5483(4) 0.8213(5) 0.7913(2) 0.177(4) Uani 1 1 d D U . . .
N14_31 N 0.4128(5) 0.8298(4) 0.7837(3) 0.156(5) Uani 1 1 d D U . . .
C9_31 C 0.3661(6) 0.8347(4) 0.8054(4) 0.131(5) Uani 1 1 d D U . . .
C10_31 C 0.3221(6) 0.8347(5) 0.7870(4) 0.171(7) Uani 1 1 d D U . . .
C8_31 C 0.3576(6) 0.8417(4) 0.8439(4) 0.148(6) Uani 1 1 d D U . . .
C7_31 C 0.3089(6) 0.8478(5) 0.8637(4) 0.179(7) Uani 1 1 d D U . . .
H7_31 H 0.304995 0.851476 0.889804 0.215 Uiso 1 1 calc R U . . .
C4_31 C 0.2642(6) 0.8489(4) 0.8459(4) 0.144(6) Uani 1 1 d D U . . .
C6_31 C 0.2722(6) 0.8417(4) 0.8070(4) 0.149(6) Uani 1 1 d D U . . .
N6_31 N 0.2293(5) 0.8420(4) 0.7893(3) 0.148(5) Uani 1 1 d D U . . .
C1_31 C 0.1809(5) 0.8472(4) 0.8096(4) 0.130(5) Uani 1 1 d D U . . .
C75_31 C 0.1415(6) 0.8445(6) 0.7876(4) 0.144(6) Uani 1 1 d D U . . .
C2_31 C 0.1719(5) 0.8538(5) 0.8471(4) 0.156(6) Uani 1 1 d D U . . .
H2_31 H 0.137859 0.856684 0.860277 0.187 Uiso 1 1 calc R U . . .
C3_31 C 0.2132(6) 0.8560(5) 0.8649(4) 0.160(7) Uani 1 1 d D U . . .
O31_31 O 0.2104(5) 0.8661(5) 0.9005(3) 0.190(5) Uani 1 1 d D U . . .
C32_31 C 0.1596(8) 0.8759(12) 0.9217(5) 0.46(2) Uani 1 1 d D U . . .
H32A_31 H 0.148294 0.846987 0.922379 0.554 Uiso 1 1 calc R U . . .
H32B_31 H 0.131803 0.905052 0.909736 0.554 Uiso 1 1 calc R U . . .
C33_31 C 0.1639(10) 0.8865(10) 0.9635(6) 0.48(2) Uani 1 1 d D U . . .
H33_31 H 0.179325 0.913149 0.963098 0.580 Uiso 1 1 calc R U . . .
C35_31 C 0.0996(8) 0.9066(9) 0.9799(5) 0.384(12) Uani 1 1 d D U . . .
H35A_31 H 0.080253 0.938829 0.966851 0.576 Uiso 1 1 calc R U . . .
H35B_31 H 0.083308 0.882687 0.975808 0.576 Uiso 1 1 calc R U . . .
H35C_31 H 0.097065 0.910396 1.006728 0.576 Uiso 1 1 calc R U . . .
C34_31 C 0.2021(8) 0.8385(8) 0.9785(5) 0.321(11) Uani 1 1 d D U . . .
H34A_31 H 0.207630 0.841066 1.004441 0.482 Uiso 1 1 calc R U . . .
H34B_31 H 0.187126 0.812540 0.977837 0.482 Uiso 1 1 calc R U . . .
H34C_31 H 0.236998 0.829976 0.963331 0.482 Uiso 1 1 calc R U . . .
C60_31 C 0.3306(5) 0.8277(6) 0.7476(4) 0.181(7) Uani 1 1 d D U . . .
H60A_31 H 0.366906 0.801713 0.743221 0.218 Uiso 1 1 calc R U . . .
H60B_31 H 0.303700 0.813933 0.742045 0.218 Uiso 1 1 calc R U . . .
C61_31 C 0.3736(6) 0.8692(7) 0.6974(4) 0.237(9) Uani 1 1 d D U . . .
H61A_31 H 0.402669 0.836017 0.699754 0.284 Uiso 1 1 calc R U . . .
H61B_31 H 0.386766 0.893157 0.706590 0.284 Uiso 1 1 calc R U . . .
C62_31 C 0.2856(6) 0.9163(6) 0.7281(4) 0.238(8) Uani 1 1 d D U . . .
H62A_31 H 0.302209 0.938324 0.736302 0.285 Uiso 1 1 calc R U . . .
H62B_31 H 0.258788 0.911921 0.748446 0.285 Uiso 1 1 calc R U . . .
N63_31 N 0.3276(6) 0.8680(7) 0.7207(4) 0.261(11) Uani 1 1 d D U . . .
S64_31 S 0.25122(17) 0.94471(19) 0.68521(13) 0.1804(18) Uani 1 1 d D U . . .
S65_31 S 0.36252(15) 0.88655(18) 0.64734(12) 0.1711(18) Uani 1 1 d D U . . .
O85_31 O 0.0922(4) 0.8488(4) 0.8045(2) 0.165(4) Uani 1 1 d D U . . .
O14_32 O -0.0064(4) 0.8331(4) 0.6377(3) 0.172(4) Uani 1 1 d D U . . .
N11_32 N 0.1530(4) 0.8277(4) 0.6278(3) 0.151(5) Uani 1 1 d D U . . .
O13_32 O 0.1541(3) 0.8116(4) 0.5336(3) 0.164(4) Uani 1 1 d D U . . .
C16_32 C -0.0865(6) 0.8311(7) 0.6153(5) 0.191(8) Uani 1 1 d D U . . .
H16_32 H -0.106740 0.862020 0.628406 0.230 Uiso 1 1 calc R U . . .
N7_32 N 0.1471(4) 0.8367(4) 0.6905(3) 0.139(5) Uani 1 1 d D U . . .
N1_32 N 0.1476(4) 0.8420(5) 0.7518(3) 0.156(5) Uani 1 1 d D U . . .
H1_32 H 0.180548 0.840261 0.742986 0.187 Uiso 1 1 calc R U . . .
C10_32 C 0.1317(5) 0.8242(4) 0.5969(3) 0.145(6) Uani 1 1 d D U . . .
C4_32 C 0.0400(5) 0.8413(4) 0.6993(4) 0.153(6) Uani 1 1 d D U . . .
H4_32 H 0.003253 0.843422 0.701963 0.183 Uiso 1 1 calc R U . . .
C5_32 C 0.0698(5) 0.8359(4) 0.6643(3) 0.132(5) Uani 1 1 d D U . . .
C3_32 C 0.0653(5) 0.8433(5) 0.7300(4) 0.166(7) Uani 1 1 d D U . . .
H3_32 H 0.046751 0.846151 0.754301 0.199 Uiso 1 1 calc R U . . .
C6_32 C 0.1236(5) 0.8335(4) 0.6610(3) 0.160(7) Uani 1 1 d D U . . .
C12_32 C 0.1682(5) 0.8163(5) 0.5641(3) 0.119(5) Uani 1 1 d D U . . .
C2_32 C 0.1192(5) 0.8412(4) 0.7240(3) 0.145(6) Uani 1 1 d D U . . .
C8_32 C 0.0471(5) 0.8317(4) 0.6320(4) 0.160(7) Uani 1 1 d D U . . .
C18_32 C -0.0859(6) 0.7865(7) 0.6411(5) 0.260(10) Uani 1 1 d D U . . .
H18A_32 H -0.123291 0.788539 0.648530 0.390 Uiso 1 1 calc R U . . .
H18B_32 H -0.066178 0.756262 0.628157 0.390 Uiso 1 1 calc R U . . .
H18C_32 H -0.067842 0.785605 0.663374 0.390 Uiso 1 1 calc R U . . .
C15_32 C -0.0293(5) 0.8279(6) 0.6040(4) 0.156(6) Uani 1 1 d D U . . .
H15A_32 H -0.007683 0.795485 0.593778 0.187 Uiso 1 1 calc R U . . .
H15B_32 H -0.028807 0.854673 0.584483 0.187 Uiso 1 1 calc R U . . .
C9_32 C 0.0788(5) 0.8256(4) 0.5973(4) 0.145(5) Uani 1 1 d D U . . .
H9_32 H 0.064635 0.822589 0.575229 0.174 Uiso 1 1 calc R U . . .
C17_32 C -0.1142(5) 0.8326(7) 0.5796(4) 0.244(9) Uani 1 1 d D U . . .
H17A_32 H -0.151672 0.834769 0.586515 0.367 Uiso 1 1 calc R U . . .
H17B_32 H -0.114108 0.861753 0.562885 0.367 Uiso 1 1 calc R U . . .
H17C_32 H -0.094142 0.802403 0.566707 0.367 Uiso 1 1 calc R U . . .
O14_33 O 0.4237(5) 0.7345(5) 0.4526(3) 0.228(6) Uani 1 1 d D U . . .
N11_33 N 0.4046(5) 0.7601(4) 0.5643(3) 0.163(5) Uani 1 1 d D U . . .
O13_33 O 0.5452(4) 0.7148(6) 0.5598(3) 0.219(6) Uani 1 1 d D U . . .
C16_33 C 0.4715(9) 0.6977(8) 0.3940(6) 0.305(12) Uani 1 1 d D U . . .
H16_33 H 0.503825 0.695677 0.376060 0.366 Uiso 1 1 calc R U . . .
N7_33 N 0.3113(4) 0.7875(4) 0.5629(3) 0.139(5) Uani 1 1 d D U . . .
N1_33 N 0.2200(4) 0.8104(5) 0.5684(3) 0.163(5) Uani 1 1 d D U . . .
H1_33 H 0.224085 0.817874 0.590439 0.196 Uiso 1 1 calc R U . . .
C10_33 C 0.4540(5) 0.7428(4) 0.5474(4) 0.176(8) Uani 1 1 d D U . . .
C4_33 C 0.3206(5) 0.7689(5) 0.4888(3) 0.163(7) Uani 1 1 d D U . . .
H4_33 H 0.323852 0.762544 0.463259 0.195 Uiso 1 1 calc R U . . .
C5_33 C 0.3674(5) 0.7602(4) 0.5072(4) 0.156(7) Uani 1 1 d D U . . .
C3_33 C 0.2691(5) 0.7869(5) 0.5086(4) 0.144(6) Uani 1 1 d D U . . .
H3_33 H 0.236857 0.793031 0.496842 0.172 Uiso 1 1 calc R U . . .
C6_33 C 0.3609(5) 0.7697(4) 0.5445(4) 0.173(8) Uani 1 1 d D U . . .
C12_33 C 0.4956(5) 0.7320(8) 0.5716(4) 0.197(9) Uani 1 1 d D U . . .
C2_33 C 0.2670(5) 0.7955(4) 0.5461(4) 0.146(7) Uani 1 1 d D U . . .
C8_33 C 0.4202(5) 0.7417(4) 0.4894(4) 0.160(7) Uani 1 1 d D U . . .
C18_33 C 0.4170(9) 0.7307(11) 0.3764(5) 0.49(2) Uani 1 1 d D U . . .
H18A_33 H 0.415458 0.717884 0.352832 0.741 Uiso 1 1 calc R U . . .
H18B_33 H 0.386034 0.729804 0.393827 0.741 Uiso 1 1 calc R U . . .
H18C_33 H 0.415511 0.765048 0.371600 0.741 Uiso 1 1 calc R U . . .
C15_33 C 0.4753(7) 0.7170(8) 0.4316(5) 0.287(11) Uani 1 1 d D U . . .
H15A_33 H 0.501144 0.689891 0.446721 0.344 Uiso 1 1 calc R U . . .
H15B_33 H 0.489482 0.744364 0.426348 0.344 Uiso 1 1 calc R U . . .
C9_33 C 0.4640(5) 0.7336(5) 0.5104(3) 0.160(6) Uani 1 1 d D U . . .
H9_33 H 0.500193 0.721780 0.499179 0.192 Uiso 1 1 calc R U . . .
C17_33 C 0.4604(11) 0.6482(9) 0.3978(6) 0.425(16) Uani 1 1 d D U . . .
H17A_33 H 0.458683 0.638951 0.372912 0.638 Uiso 1 1 calc R U . . .
H17B_33 H 0.489758 0.621806 0.410268 0.638 Uiso 1 1 calc R U . . .
H17C_33 H 0.425760 0.652762 0.412706 0.638 Uiso 1 1 calc R U . . .
N8_34 N 0.4714(4) 0.7169(5) 0.7359(3) 0.145(5) Uani 1 1 d D U . . .
H8_34 H 0.438288 0.720421 0.731515 0.174 Uiso 1 1 calc R U . . .
N7_34 N 0.4824(4) 0.7270(4) 0.6718(3) 0.137(5) Uani 1 1 d D U . . .
N1_34 N 0.4816(4) 0.7381(5) 0.6080(3) 0.183(6) Uani 1 1 d D U . . .
H1_34 H 0.446294 0.752164 0.613045 0.220 Uiso 1 1 calc R U . . .
C3_34 C 0.5654(6) 0.7194(5) 0.6364(4) 0.171(7) Uani 1 1 d D U . . .
H3_34 H 0.586427 0.719594 0.613244 0.205 Uiso 1 1 calc DR U . . .
C5_34 C 0.5584(6) 0.7087(6) 0.7056(4) 0.173(7) Uani 1 1 d D U . . .
H5_34 H 0.574764 0.701453 0.728587 0.208 Uiso 1 1 calc DR U . . .
C6_34 C 0.5040(6) 0.7178(5) 0.7048(4) 0.137(6) Uani 1 1 d D U . . .
C2_34 C 0.5083(6) 0.7279(5) 0.6381(4) 0.154(7) Uani 1 1 d D U . . .
C4_34 C 0.5888(5) 0.7105(5) 0.6714(4) 0.156(7) Uani 1 1 d D U . . .
H4_34 H 0.626112 0.705735 0.671383 0.188 Uiso 1 1 calc DR U . . .
N_35 N 0.4318(5) 0.5878(5) 0.7928(4) 0.166(6) Uani 1 1 d D U . . .
C2_35 C 0.4870(5) 0.5803(5) 0.7906(4) 0.145(6) Uani 1 1 d D U . . .
C3_35 C 0.5086(5) 0.5667(6) 0.8249(4) 0.211(9) Uani 1 1 d D U . . .
H3_35 H 0.487212 0.564213 0.847543 0.253 Uiso 1 1 calc R U . . .
C4_35 C 0.5657(6) 0.5567(5) 0.8234(4) 0.166(7) Uani 1 1 d D U . . .
H4_35 H 0.583461 0.545886 0.845874 0.199 Uiso 1 1 calc R U . . .
C5_35 C 0.5958(5) 0.5623(5) 0.7904(4) 0.146(6) Uani 1 1 d D U . . .
H5_35 H 0.633506 0.555610 0.790879 0.175 Uiso 1 1 calc R U . . .
C6_35 C 0.5726(5) 0.5775(5) 0.7563(4) 0.151(7) Uani 1 1 d D U . . .
C7_35 C 0.5149(5) 0.5863(5) 0.7569(4) 0.141(6) Uani 1 1 d D U . . .
C8_35 C 0.6015(5) 0.5830(4) 0.7229(4) 0.125(5) Uani 1 1 d D U . . .
C9_35 C 0.5760(5) 0.5959(4) 0.6899(3) 0.124(5) Uani 1 1 d D U . . .
H9_35 H 0.595995 0.599006 0.666679 0.149 Uiso 1 1 calc R U . . .
C10_35 C 0.5199(5) 0.6045(5) 0.6911(4) 0.172(8) Uani 1 1 d D U . . .
N11_35 N 0.4911(4) 0.6005(4) 0.7235(3) 0.137(5) Uani 1 1 d D U . . .
C_35 C 0.4914(6) 0.6187(7) 0.6570(4) 0.143(6) Uani 1 1 d D U . . .
OB_35 O 0.6547(4) 0.5728(4) 0.7250(3) 0.166(4) Uani 1 1 d D U . . .
O_35 O 0.5174(3) 0.6154(5) 0.6259(3) 0.160(4) Uani 1 1 d D U . . .
CG_35 C 0.6861(5) 0.5819(6) 0.6906(4) 0.167(6) Uani 1 1 d D U . . .
HG1_35 H 0.664802 0.612524 0.675930 0.201 Uiso 1 1 calc R U . . .
HG2_35 H 0.698023 0.553558 0.674783 0.201 Uiso 1 1 calc R U . . .
CD_35 C 0.7349(7) 0.5879(7) 0.7058(5) 0.184(8) Uani 1 1 d D U . . .
HD_35 H 0.752099 0.557098 0.722277 0.221 Uiso 1 1 calc R U . . .
CE1_35 C 0.7764(5) 0.5886(6) 0.6734(4) 0.199(7) Uani 1 1 d D U . . .
HE1A_35 H 0.783638 0.560181 0.658720 0.298 Uiso 1 1 calc R U . . .
HE1B_35 H 0.762210 0.619507 0.657493 0.298 Uiso 1 1 calc R U . . .
HE1C_35 H 0.810095 0.586551 0.682975 0.298 Uiso 1 1 calc R U . . .
CE2_35 C 0.7229(6) 0.6307(6) 0.7288(4) 0.185(7) Uani 1 1 d D U . . .
HE2A_35 H 0.695960 0.629491 0.749647 0.278 Uiso 1 1 calc R U . . .
HE2B_35 H 0.756302 0.628897 0.738705 0.278 Uiso 1 1 calc R U . . .
HE2C_35 H 0.708417 0.661854 0.713224 0.278 Uiso 1 1 calc R U . . .
N_36 N 0.4366(4) 0.6348(5) 0.6614(3) 0.156(5) Uani 1 1 d D U . . .
H0_36 H 0.422866 0.635880 0.684847 0.188 Uiso 1 1 calc R U . . .
C2_36 C 0.3989(6) 0.6497(4) 0.6358(4) 0.135(5) Uani 1 1 d D U . . .
C3_36 C 0.4129(6) 0.6435(5) 0.5984(4) 0.176(7) Uani 1 1 d D U . . .
H3_36 H 0.450159 0.632137 0.589400 0.211 Uiso 1 1 calc R U . . .
C4_36 C 0.3726(7) 0.6539(6) 0.5725(4) 0.195(8) Uani 1 1 d D U . . .
H4_36 H 0.381764 0.649768 0.546495 0.234 Uiso 1 1 calc R U . . .
C5_36 C 0.3185(6) 0.6706(5) 0.5884(4) 0.174(7) Uani 1 1 d D U . . .
H5_36 H 0.290452 0.676732 0.572424 0.209 Uiso 1 1 calc R U . . .
C6_36 C 0.3038(6) 0.6787(5) 0.6255(4) 0.160(6) Uani 1 1 d D U . . .
C7_36 C 0.3448(6) 0.6695(4) 0.6493(4) 0.138(6) Uani 1 1 d D U . . .
C8_36 C 0.2477(6) 0.6944(5) 0.6403(4) 0.155(6) Uani 1 1 d D U . . .
C9_36 C 0.2337(5) 0.7029(4) 0.6777(4) 0.142(5) Uani 1 1 d D U . . .
H9_36 H 0.197309 0.712686 0.688560 0.171 Uiso 1 1 calc R U . . .
C10_36 C 0.2772(6) 0.6962(4) 0.6983(3) 0.142(6) Uani 1 1 d D U . . .
N11_36 N 0.3309(4) 0.6793(4) 0.6861(3) 0.126(4) Uani 1 1 d D U . . .
C_36 C 0.2630(6) 0.7109(6) 0.7360(4) 0.156(7) Uani 1 1 d D U . . .
OB_36 O 0.2131(4) 0.6986(5) 0.6134(3) 0.198(5) Uani 1 1 d D U . . .
O_36 O 0.2141(4) 0.7199(5) 0.7496(3) 0.181(5) Uani 1 1 d D U . . .
CG_36 C 0.1614(5) 0.6957(6) 0.6293(4) 0.161(6) Uani 1 1 d D U . . .
HG1_36 H 0.138773 0.726889 0.640777 0.193 Uiso 1 1 calc R U . . .
HG2_36 H 0.167645 0.667967 0.649053 0.193 Uiso 1 1 calc R U . . .
CD_36 C 0.1323(6) 0.6873(7) 0.5990(5) 0.196(9) Uani 1 1 d D U . . .
HD_36 H 0.127449 0.715467 0.579357 0.235 Uiso 1 1 calc R U . . .
CE1_36 C 0.1659(7) 0.6409(7) 0.5813(5) 0.238(9) Uani 1 1 d D U . . .
HE1A_36 H 0.146388 0.635960 0.561622 0.357 Uiso 1 1 calc R U . . .
HE1B_36 H 0.200367 0.643363 0.570225 0.357 Uiso 1 1 calc R U . . .
HE1C_36 H 0.172996 0.612671 0.600165 0.357 Uiso 1 1 calc R U . . .
CE2_36 C 0.0744(6) 0.6891(7) 0.6153(4) 0.247(9) Uani 1 1 d D U . . .
HE2A_36 H 0.054707 0.720718 0.626515 0.371 Uiso 1 1 calc R U . . .
HE2B_36 H 0.054448 0.686301 0.595122 0.371 Uiso 1 1 calc R U . . .
HE2C_36 H 0.077776 0.661559 0.634419 0.371 Uiso 1 1 calc R U . . .
N_37 N 0.3023(4) 0.7087(4) 0.7580(3) 0.143(5) Uani 1 1 d D U . . .
H0_37 H 0.334719 0.703417 0.746286 0.171 Uiso 1 1 calc R U . . .
C2_37 C 0.2985(6) 0.7135(5) 0.7957(4) 0.164(7) Uani 1 1 d D U . . .
C3_37 C 0.2512(6) 0.7180(5) 0.8196(4) 0.165(7) Uani 1 1 d D U . . .
H3_37 H 0.219051 0.718870 0.810222 0.199 Uiso 1 1 calc R U . . .
C4_37 C 0.2532(7) 0.7213(6) 0.8573(5) 0.200(9) Uani 1 1 d D U . . .
H4_37 H 0.221491 0.725791 0.873931 0.240 Uiso 1 1 calc R U . . .
C5_37 C 0.3015(7) 0.7179(5) 0.8710(4) 0.187(7) Uani 1 1 d D U . . .
H5_37 H 0.302068 0.719360 0.897047 0.225 Uiso 1 1 calc R U . . .
C6_37 C 0.3486(6) 0.7126(5) 0.8479(4) 0.165(7) Uani 1 1 d D U . . .
C7_37 C 0.3464(6) 0.7121(4) 0.8090(4) 0.135(5) Uani 1 1 d D U . . .
C8_37 C 0.3958(6) 0.7097(5) 0.8626(4) 0.182(7) Uani 1 1 d D U . . .
C9_37 C 0.4397(5) 0.7092(5) 0.8369(4) 0.146(6) Uani 1 1 d D U . . .
H9_37 H 0.472717 0.707373 0.845702 0.175 Uiso 1 1 calc R U . . .
C10_37 C 0.4358(6) 0.7113(5) 0.7990(4) 0.162(7) Uani 1 1 d D U . . .
N11_37 N 0.3903(5) 0.7124(4) 0.7853(3) 0.134(5) Uani 1 1 d D U . . .
C_37 C 0.4789(6) 0.7116(7) 0.7718(4) 0.156(7) Uani 1 1 d D U . . .
OB_37 O 0.3949(5) 0.7101(5) 0.9008(3) 0.228(6) Uani 1 1 d D U . . .
O_37 O 0.5211(4) 0.7141(4) 0.7823(3) 0.175(4) Uani 1 1 d D U . . .
CG_37 C 0.4442(7) 0.7060(8) 0.9153(4) 0.259(10) Uani 1 1 d D U . . .
HG1_37 H 0.455540 0.734126 0.905345 0.310 Uiso 1 1 calc R U . . .
HG2_37 H 0.473868 0.674424 0.909167 0.310 Uiso 1 1 calc R U . . .
CD_37 C 0.4280(9) 0.7071(8) 0.9595(5) 0.254(11) Uani 1 1 d D U . . .
HD_37 H 0.413543 0.680266 0.968943 0.304 Uiso 1 1 calc R U . . .
CE1_37 C 0.4826(8) 0.6966(10) 0.9745(5) 0.401(14) Uani 1 1 d D U . . .
HE1A_37 H 0.507177 0.662935 0.969148 0.601 Uiso 1 1 calc R U . . .
HE1B_37 H 0.498259 0.720715 0.962404 0.601 Uiso 1 1 calc R U . . .
HE1C_37 H 0.477356 0.699274 1.001605 0.601 Uiso 1 1 calc R U . . .
CE2_37 C 0.3851(9) 0.7576(8) 0.9655(5) 0.340(12) Uani 1 1 d D U . . .
HE2A_37 H 0.351886 0.760385 0.954820 0.510 Uiso 1 1 calc R U . . .
HE2B_37 H 0.377392 0.761918 0.992345 0.510 Uiso 1 1 calc R U . . .
HE2C_37 H 0.398295 0.783358 0.953144 0.510 Uiso 1 1 calc R U . . .
C25_42 C 0.8029(7) 0.7556(8) 0.5324(5) 0.314(12) Uani 1 1 d D U . . .
H25A_42 H 0.808446 0.723952 0.522504 0.470 Uiso 1 1 calc R U . . .
H25B_42 H 0.838151 0.757165 0.535865 0.470 Uiso 1 1 calc R U . . .
H25C_42 H 0.780976 0.758296 0.556450 0.470 Uiso 1 1 calc R U . . .
C23_42 C 0.7729(8) 0.7992(10) 0.5043(6) 0.338(15) Uani 1 1 d D U . . .
H23_42 H 0.793622 0.796634 0.479134 0.406 Uiso 1 1 calc R U . . .
C24_42 C 0.7651(10) 0.8468(9) 0.5203(10) 0.48(2) Uani 1 1 d D U . . .
H24A_42 H 0.746185 0.874891 0.503007 0.719 Uiso 1 1 calc R U . . .
H24B_42 H 0.743413 0.848922 0.544407 0.719 Uiso 1 1 calc R U . . .
H24C_42 H 0.800588 0.847791 0.523823 0.719 Uiso 1 1 calc R U . . .
C22_42 C 0.7163(6) 0.7955(8) 0.5023(5) 0.246(10) Uani 1 1 d D U . . .
H22A_42 H 0.696568 0.820534 0.482987 0.295 Uiso 1 1 calc R U . . .
H22B_42 H 0.721470 0.762194 0.494957 0.295 Uiso 1 1 calc R U . . .
O21_42 O 0.6850(5) 0.8035(6) 0.5374(4) 0.277(8) Uani 1 1 d D U . . .
C11_42 C 0.6309(6) 0.8118(5) 0.5400(4) 0.173(7) Uani 1 1 d D U . . .
C12_42 C 0.6043(5) 0.8151(6) 0.5087(4) 0.225(10) Uani 1 1 d D U . . .
H12_42 H 0.623838 0.808621 0.484871 0.269 Uiso 1 1 calc R U . . .
C13_42 C 0.5471(6) 0.8285(5) 0.5130(4) 0.190(8) Uani 1 1 d D U . . .
C15_42 C 0.5184(7) 0.8299(7) 0.4819(5) 0.221(10) Uani 1 1 d D U . . .
O16_42 O 0.5371(4) 0.7948(5) 0.4601(3) 0.210(6) Uani 1 1 d D U . . .
N14_42 N 0.5216(4) 0.8363(5) 0.5462(4) 0.175(6) Uani 1 1 d D U . . .
C9_42 C 0.5459(6) 0.8312(5) 0.5770(4) 0.187(8) Uani 1 1 d D U . . .
C10_42 C 0.5161(5) 0.8373(5) 0.6126(4) 0.176(7) Uani 1 1 d D U . . .
H10_42 H 0.478052 0.844685 0.614372 0.211 Uiso 1 1 calc R U . . .
C8_42 C 0.6023(6) 0.8195(5) 0.5753(4) 0.195(9) Uani 1 1 d D U . . .
C7_42 C 0.6282(5) 0.8148(5) 0.6085(4) 0.156(6) Uani 1 1 d D U . . .
H7_42 H 0.666284 0.807231 0.606873 0.187 Uiso 1 1 calc R U . . .
C4_42 C 0.5982(6) 0.8211(5) 0.6436(4) 0.186(8) Uani 1 1 d D U . . .
C6_42 C 0.5417(6) 0.8326(5) 0.6449(4) 0.163(7) Uani 1 1 d D U . . .
N6_42 N 0.5114(4) 0.8370(5) 0.6777(4) 0.158(5) Uani 1 1 d D U . . .
C1_42 C 0.5332(6) 0.8294(5) 0.7097(4) 0.166(8) Uani 1 1 d D U . . .
N0_42 N 0.5011(4) 0.8307(5) 0.7408(3) 0.159(5) Uani 1 1 d D U . . .
H0_42 H 0.467775 0.836280 0.735637 0.191 Uiso 1 1 calc R U . . .
C2_42 C 0.5879(5) 0.8191(5) 0.7108(4) 0.156(6) Uani 1 1 d D U . . .
H2_42 H 0.603190 0.814513 0.733985 0.187 Uiso 1 1 calc R U . . .
C3_42 C 0.6198(6) 0.8155(5) 0.6778(4) 0.172(7) Uani 1 1 d D U . . .
O31_42 O 0.6752(4) 0.8066(5) 0.6742(3) 0.194(5) Uani 1 1 d D U . . .
C32_42 C 0.6987(6) 0.7955(8) 0.7102(4) 0.262(9) Uani 1 1 d D U . . .
H32A_42 H 0.690833 0.767415 0.724511 0.314 Uiso 1 1 calc R U . . .
H32B_42 H 0.683116 0.824824 0.725191 0.314 Uiso 1 1 calc R U . . .
C33_42 C 0.7624(7) 0.7816(8) 0.7016(6) 0.281(10) Uani 1 1 d D U . . .
H33_42 H 0.782970 0.771091 0.724425 0.337 Uiso 1 1 calc R U . . .
C35_42 C 0.7806(7) 0.7422(7) 0.6731(6) 0.289(10) Uani 1 1 d D U . . .
H35A_42 H 0.778892 0.710905 0.685445 0.434 Uiso 1 1 calc R U . . .
H35B_42 H 0.756651 0.753444 0.652722 0.434 Uiso 1 1 calc R U . . .
H35C_42 H 0.818045 0.737065 0.662969 0.434 Uiso 1 1 calc R U . . .
C34_42 C 0.7667(9) 0.8313(8) 0.6789(7) 0.373(12) Uani 1 1 d D U . . .
H34A_42 H 0.755407 0.857988 0.695851 0.560 Uiso 1 1 calc R U . . .
H34B_42 H 0.804266 0.824919 0.668649 0.560 Uiso 1 1 calc R U . . .
H34C_42 H 0.742871 0.841298 0.658402 0.560 Uiso 1 1 calc R U . . .
C25_43 C 0.2039(6) 0.9194(7) 0.2289(4) 0.226(9) Uani 1 1 d D U . . .
H25A_43 H 0.187928 0.893919 0.229524 0.339 Uiso 1 1 calc R U . . .
H25B_43 H 0.175041 0.951632 0.232964 0.339 Uiso 1 1 calc R U . . .
H25C_43 H 0.223844 0.921394 0.204400 0.339 Uiso 1 1 calc R U . . .
C23_43 C 0.2432(7) 0.9058(7) 0.2597(4) 0.173(7) Uani 1 1 d D U . . .
H23_43 H 0.272499 0.872576 0.256410 0.207 Uiso 1 1 calc R U . . .
C24_43 C 0.2675(6) 0.9464(6) 0.2579(4) 0.190(8) Uani 1 1 d D U . . .
H24A_43 H 0.292705 0.938417 0.277409 0.284 Uiso 1 1 calc R U . . .
H24B_43 H 0.287075 0.948230 0.233306 0.284 Uiso 1 1 calc R U . . .
H24C_43 H 0.238272 0.978468 0.261869 0.284 Uiso 1 1 calc R U . . .
C22_43 C 0.2105(5) 0.9059(5) 0.2985(3) 0.142(5) Uani 1 1 d D U . . .
H22A_43 H 0.182912 0.939381 0.302241 0.170 Uiso 1 1 calc R U . . .
H22B_43 H 0.191895 0.881864 0.300280 0.170 Uiso 1 1 calc R U . . .
O21_43 O 0.2498(4) 0.8919(4) 0.3264(3) 0.154(4) Uani 1 1 d D U . . .
C11_43 C 0.2313(6) 0.8944(4) 0.3626(4) 0.132(6) Uani 1 1 d D U . . .
C12_43 C 0.1785(5) 0.9047(5) 0.3777(3) 0.127(5) Uani 1 1 d D U . . .
H12_43 H 0.150900 0.909984 0.361564 0.153 Uiso 1 1 calc R U . . .
C13_43 C 0.1648(5) 0.9073(4) 0.4155(4) 0.133(6) Uani 1 1 d D U . . .
C15_43 C 0.1089(5) 0.9155(6) 0.4312(4) 0.121(6) Uani 1 1 d D U . . .
O16_43 O 0.0725(3) 0.9209(4) 0.4115(2) 0.140(4) Uani 1 1 d D U . . .
N14_43 N 0.2021(4) 0.9008(4) 0.4386(3) 0.113(4) Uani 1 1 d D U . . .
C9_43 C 0.2562(5) 0.8899(4) 0.4259(4) 0.137(6) Uani 1 1 d D U . . .
C10_43 C 0.2944(5) 0.8829(5) 0.4507(4) 0.142(6) Uani 1 1 d D U . . .
H10_43 H 0.283667 0.885736 0.476623 0.171 Uiso 1 1 calc R U . . .
C8_43 C 0.2711(5) 0.8857(4) 0.3878(4) 0.127(5) Uani 1 1 d D U . . .
C7_43 C 0.3267(5) 0.8727(5) 0.3748(4) 0.153(6) Uani 1 1 d D U . . .
H7_43 H 0.337729 0.868169 0.348995 0.184 Uiso 1 1 calc R U . . .
C4_43 C 0.3646(6) 0.8666(5) 0.3993(4) 0.177(8) Uani 1 1 d D U . . .
C6_43 C 0.3492(6) 0.8716(4) 0.4374(4) 0.162(7) Uani 1 1 d D U . . .
N6_43 N 0.3837(5) 0.8692(4) 0.4627(3) 0.160(5) Uani 1 1 d D U . . .
C1_43 C 0.4347(6) 0.8626(5) 0.4511(4) 0.191(8) Uani 1 1 d D U . . .
N0_43 N 0.4672(5) 0.8626(6) 0.4775(4) 0.184(6) Uani 1 1 d D U . . .
C2_43 C 0.4532(5) 0.8553(5) 0.4132(4) 0.174(7) Uani 1 1 d D U . . .
H2_43 H 0.490413 0.849134 0.405318 0.208 Uiso 1 1 calc R U . . .
C3_43 C 0.4193(6) 0.8568(5) 0.3878(4) 0.192(9) Uani 1 1 d D U . . .
O31_43 O 0.4328(4) 0.8494(5) 0.3513(3) 0.238(7) Uani 1 1 d D U . . .
C32_43 C 0.4884(7) 0.8448(8) 0.3368(5) 0.290(9) Uani 1 1 d D U . . .
H32A_43 H 0.513977 0.813678 0.348328 0.348 Uiso 1 1 calc R U . . .
H32B_43 H 0.495955 0.872735 0.345037 0.348 Uiso 1 1 calc R U . . .
C33_43 C 0.5006(9) 0.8447(9) 0.2922(5) 0.337(11) Uani 1 1 d D U . . .
H33_43 H 0.535146 0.849814 0.282608 0.405 Uiso 1 1 calc R U . . .
C35_43 C 0.5025(12) 0.7913(10) 0.2887(8) 0.527(17) Uani 1 1 d D U . . .
H35A_43 H 0.535335 0.767002 0.299005 0.791 Uiso 1 1 calc R U . . .
H35B_43 H 0.470352 0.786937 0.302633 0.791 Uiso 1 1 calc R U . . .
H35C_43 H 0.502946 0.786235 0.262289 0.791 Uiso 1 1 calc R U . . .
C34_43 C 0.4488(10) 0.8851(10) 0.2761(6) 0.486(18) Uani 1 1 d D U . . .
H34A_43 H 0.448901 0.918181 0.278700 0.729 Uiso 1 1 calc R U . . .
H34B_43 H 0.448796 0.880807 0.249557 0.729 Uiso 1 1 calc R U . . .
H34C_43 H 0.416202 0.881508 0.289901 0.729 Uiso 1 1 calc R U . . .
C25_44 C -0.2579(6) 0.9483(9) 0.5987(5) 0.310(14) Uani 1 1 d D U . . .
H25A_44 H -0.227221 0.945758 0.580050 0.465 Uiso 1 1 calc R U . . .
H25B_44 H -0.251655 0.915947 0.612759 0.465 Uiso 1 1 calc R U . . .
H25C_44 H -0.291386 0.958320 0.586162 0.465 Uiso 1 1 calc R U . . .
C23_44 C -0.2632(6) 0.9863(7) 0.6252(5) 0.195(8) Uani 1 1 d D U . . .
H23_44 H -0.270486 1.019733 0.611465 0.235 Uiso 1 1 calc R U . . .
C24_44 C -0.3128(7) 0.9864(12) 0.6530(5) 0.50(3) Uani 1 1 d D U . . .
H24A_44 H -0.319250 1.010479 0.671536 0.755 Uiso 1 1 calc R U . . .
H24B_44 H -0.345070 0.995550 0.639205 0.755 Uiso 1 1 calc R U . . .
H24C_44 H -0.305339 0.953177 0.665801 0.755 Uiso 1 1 calc R U . . .
C22_44 C -0.2128(5) 0.9721(7) 0.6488(4) 0.209(8) Uani 1 1 d D U . . .
H22A_44 H -0.218797 0.997981 0.666089 0.251 Uiso 1 1 calc R U . . .
H22B_44 H -0.207294 0.940080 0.663700 0.251 Uiso 1 1 calc R U . . .
O21_44 O -0.1659(4) 0.9682(4) 0.6229(3) 0.166(4) Uani 1 1 d D U . . .
C11_44 C -0.1187(5) 0.9642(4) 0.6344(4) 0.135(6) Uani 1 1 d D U . . .
C12_44 C -0.1095(5) 0.9646(5) 0.6701(4) 0.148(6) Uani 1 1 d D U . . .
H12_44 H -0.138110 0.966685 0.689151 0.178 Uiso 1 1 calc R U . . .
C13_44 C -0.0602(6) 0.9621(5) 0.6800(4) 0.159(7) Uani 1 1 d D U . . .
C15_44 C -0.0506(6) 0.9666(7) 0.7168(4) 0.177(7) Uani 1 1 d D U . . .
O16_44 O -0.0867(4) 0.9675(5) 0.7431(3) 0.193(5) Uani 1 1 d D U . . .
N14_44 N -0.0177(4) 0.9567(4) 0.6544(3) 0.138(5) Uani 1 1 d D U . . .
C9_44 C -0.0241(6) 0.9554(4) 0.6178(4) 0.117(5) Uani 1 1 d D U . . .
C10_44 C 0.0189(5) 0.9458(4) 0.5910(4) 0.123(5) Uani 1 1 d D U . . .
H10_44 H 0.053645 0.940507 0.598576 0.147 Uiso 1 1 calc R U . . .
C8_44 C -0.0749(5) 0.9603(4) 0.6072(4) 0.136(6) Uani 1 1 d D U . . .
C7_44 C -0.0796(5) 0.9580(5) 0.5692(4) 0.143(6) Uani 1 1 d D U . . .
H7_44 H -0.114205 0.961898 0.561935 0.172 Uiso 1 1 calc R U . . .
C4_44 C -0.0368(5) 0.9502(4) 0.5415(4) 0.123(5) Uani 1 1 d D U . . .
C6_44 C 0.0148(5) 0.9433(4) 0.5538(4) 0.131(6) Uani 1 1 d D U . . .
N6_44 N 0.0597(4) 0.9333(4) 0.5280(3) 0.126(4) Uani 1 1 d D U . . .
C1_44 C 0.0557(6) 0.9293(5) 0.4921(4) 0.155(8) Uani 1 1 d D U . . .
N0_44 N 0.1001(4) 0.9185(4) 0.4693(3) 0.126(4) Uani 1 1 d D U . . .
H0_44 H 0.129831 0.911919 0.480471 0.151 Uiso 1 1 calc R U . . .
C2_44 C 0.0051(5) 0.9380(4) 0.4803(3) 0.115(5) Uani 1 1 d D U . . .
H2_44 H 0.003134 0.936310 0.454388 0.138 Uiso 1 1 calc R U . . .
C3_44 C -0.0422(6) 0.9489(4) 0.5028(4) 0.136(6) Uani 1 1 d D U . . .
O31_44 O -0.0931(4) 0.9584(4) 0.4950(3) 0.151(4) Uani 1 1 d D U . . .
C32_44 C -0.1018(5) 0.9638(6) 0.4572(4) 0.171(7) Uani 1 1 d D U . . .
H32A_44 H -0.084149 0.931568 0.445930 0.205 Uiso 1 1 calc R U . . .
H32B_44 H -0.086776 0.987986 0.443450 0.205 Uiso 1 1 calc R U . . .
C33_44 C -0.1632(6) 0.9824(7) 0.4553(5) 0.173(7) Uani 1 1 d D U . . .
H33_44 H -0.170533 0.989188 0.428346 0.207 Uiso 1 1 calc R U . . .
C35_44 C -0.1932(6) 1.0322(6) 0.4748(5) 0.237(8) Uani 1 1 d D U . . .
H35A_44 H -0.232366 1.042813 0.472945 0.356 Uiso 1 1 calc R U . . .
H35B_44 H -0.185775 1.026850 0.501160 0.356 Uiso 1 1 calc R U . . .
H35C_44 H -0.180069 1.057904 0.462298 0.356 Uiso 1 1 calc R U . . .
C34_44 C -0.1854(6) 0.9425(7) 0.4723(4) 0.234(8) Uani 1 1 d D U . . .
H34A_44 H -0.224818 0.954985 0.470924 0.351 Uiso 1 1 calc R U . . .
H34B_44 H -0.168397 0.912793 0.458353 0.351 Uiso 1 1 calc R U . . .
H34C_44 H -0.177225 0.934037 0.498522 0.351 Uiso 1 1 calc R U . . .
C25_45 C 0.1371(9) 1.0551(9) 0.9945(6) 0.394(13) Uani 1 1 d D U . . .
H25A_45 H 0.161429 1.024175 1.006498 0.591 Uiso 1 1 calc R U . . .
H25B_45 H 0.158199 1.075030 0.982656 0.591 Uiso 1 1 calc R U . . .
H25C_45 H 0.109952 1.073919 1.013464 0.591 Uiso 1 1 calc R U . . .
C23_45 C 0.1072(12) 1.0425(11) 0.9637(6) 0.52(2) Uani 1 1 d D U . . .
H23_45 H 0.089003 1.018586 0.973799 0.626 Uiso 1 1 calc R U . . .
C24_45 C 0.0682(11) 1.0902(11) 0.9439(8) 0.53(2) Uani 1 1 d D U . . .
H24A_45 H 0.036778 1.106027 0.961379 0.795 Uiso 1 1 calc R U . . .
H24B_45 H 0.087203 1.113202 0.935738 0.795 Uiso 1 1 calc R U . . .
H24C_45 H 0.055778 1.081615 0.922154 0.795 Uiso 1 1 calc R U . . .
C22_45 C 0.1556(9) 1.0201(9) 0.9338(5) 0.336(13) Uani 1 1 d D U . . .
H22A_45 H 0.172790 1.044524 0.923957 0.403 Uiso 1 1 calc R U . . .
H22B_45 H 0.183488 0.989754 0.944387 0.403 Uiso 1 1 calc R U . . .
O21_45 O 0.1302(7) 1.0089(7) 0.9052(4) 0.319(8) Uani 1 1 d D U . . .
C11_45 C 0.1632(8) 0.9938(6) 0.8741(5) 0.305(13) Uani 1 1 d D U . . .
C12_45 C 0.2168(8) 0.9877(6) 0.8709(5) 0.258(8) Uani 1 1 d D U . . .
H12_45 H 0.234018 0.991534 0.891278 0.309 Uiso 1 1 calc R U . . .
C13_45 C 0.2463(8) 0.9751(5) 0.8346(5) 0.239(9) Uani 1 1 d D U . . .
C15_45 C 0.3008(9) 0.9706(12) 0.8321(6) 0.301(12) Uani 1 1 d D U . . .
O16_45 O 0.3268(7) 0.9759(8) 0.8545(5) 0.363(9) Uani 1 1 d D U . . .
N14_45 N 0.2211(6) 0.9689(5) 0.8072(4) 0.230(7) Uani 1 1 d D U . . .
C9_45 C 0.1674(7) 0.9752(5) 0.8108(5) 0.216(9) Uani 1 1 d D U . . .
C10_45 C 0.1445(6) 0.9687(5) 0.7811(4) 0.182(7) Uani 1 1 d D U . . .
H10_45 H 0.166368 0.959311 0.758402 0.218 Uiso 1 1 calc R U . . .
C8_45 C 0.1371(7) 0.9880(5) 0.8443(5) 0.237(9) Uani 1 1 d D U . . .
C7_45 C 0.0815(7) 0.9945(6) 0.8479(4) 0.226(8) Uani 1 1 d D U . . .
H7_45 H 0.060534 1.002718 0.871031 0.271 Uiso 1 1 calc R U . . .
C4_45 C 0.0574(7) 0.9889(5) 0.8172(5) 0.208(8) Uani 1 1 d D U . . .
C6_45 C 0.0902(7) 0.9753(5) 0.7833(4) 0.177(7) Uani 1 1 d D U . . .
N6_45 N 0.0699(5) 0.9662(4) 0.7526(3) 0.173(6) Uani 1 1 d D U . . .
C1_45 C 0.0173(6) 0.9716(5) 0.7550(4) 0.155(6) Uani 1 1 d D U . . .
N0_45 N -0.0019(5) 0.9673(5) 0.7233(3) 0.183(6) Uani 1 1 d D U . . .
H0_45 H 0.021243 0.964509 0.703313 0.219 Uiso 1 1 calc R U . . .
C2_45 C -0.0146(6) 0.9855(5) 0.7875(4) 0.190(7) Uani 1 1 d D U . . .
H2_45 H -0.051519 0.988710 0.788158 0.229 Uiso 1 1 calc R U . . .
C3_45 C 0.0025(7) 0.9952(5) 0.8197(4) 0.219(9) Uani 1 1 d D U . . .
O31_45 O -0.0260(6) 1.0099(6) 0.8523(3) 0.252(7) Uani 1 1 d D U . . .
C32_45 C -0.0850(7) 1.0212(10) 0.8536(5) 0.268(11) Uani 1 1 d D U . . .
H32A_45 H -0.091262 0.991192 0.848371 0.322 Uiso 1 1 calc R U . . .
H32B_45 H -0.100527 1.047671 0.833830 0.322 Uiso 1 1 calc R U . . .
C33_45 C -0.1147(8) 1.0384(8) 0.8925(6) 0.266(10) Uani 1 1 d D U . . .
H33_45 H -0.111216 1.070620 0.896254 0.320 Uiso 1 1 calc R U . . .
C35_45 C -0.0890(10) 1.0000(11) 0.9250(5) 0.47(2) Uani 1 1 d D U . . .
H35A_45 H -0.050273 0.994402 0.924194 0.702 Uiso 1 1 calc R U . . .
H35B_45 H -0.107193 1.012745 0.948988 0.702 Uiso 1 1 calc R U . . .
H35C_45 H -0.093480 0.968597 0.922380 0.702 Uiso 1 1 calc R U . . .
C34_45 C -0.1752(8) 1.0466(9) 0.8943(5) 0.330(12) Uani 1 1 d D U . . .
H34A_45 H -0.191861 1.070797 0.873946 0.495 Uiso 1 1 calc R U . . .
H34B_45 H -0.179303 1.015041 0.891791 0.495 Uiso 1 1 calc R U . . .
H34C_45 H -0.193015 1.059190 0.918399 0.495 Uiso 1 1 calc R U . . .
C_46 C 0.3766(8) 0.9620(9) 0.7889(7) 0.329(12) Uani 1 1 d D U . . .
H0A_46 H 0.389069 0.954379 0.762908 0.493 Uiso 1 1 calc R U . . .
H0B_46 H 0.375967 0.995057 0.792482 0.493 Uiso 1 1 calc R U . . .
H0C_46 H 0.401327 0.937183 0.805659 0.493 Uiso 1 1 calc R U . . .
O_46 O 0.3232(7) 0.9609(8) 0.7973(5) 0.274(7) Uani 1 1 d D U . . .
Fe01_50 Fe 0.27782(10) 0.89798(11) 0.63734(8) 0.1717(11) Uani 1 1 d D U . . .
Fe02_50 Fe 0.30710(11) 0.96908(12) 0.64145(8) 0.1852(12) Uani 1 1 d D U . . .
O_51 O 0.9147(4) 0.0898(6) 0.7362(3) 0.228(7) Uani 1 1 d D U . . .
O_52 O 0.9060(4) 0.1046(7) 0.6790(3) 0.302(10) Uani 1 1 d D U . . .
O_53 O 0.4055(4) 0.5940(6) 0.7661(3) 0.209(6) Uani 1 1 d D U . . .
O_54 O 0.4027(4) 0.5928(8) 0.8223(3) 0.369(13) Uani 1 1 d D U . . .
C1_71 C 0.9370(5) 0.4228(5) 0.9305(4) 0.143(5) Uani 1 1 d D U . . .
H1A_71 H 0.960843 0.416717 0.906917 0.172 Uiso 1 1 calc R U . . .
H1B_71 H 0.900759 0.423900 0.925688 0.172 Uiso 1 1 calc R U . . .
C2_71 C 0.9326(6) 0.4696(6) 0.9440(3) 0.141(5) Uani 1 1 d D U . . .
C3_71 C 0.8824(6) 0.5069(6) 0.9540(3) 0.155(6) Uani 1 1 d D U . . .
H3_71 H 0.850739 0.499053 0.954226 0.186 Uiso 1 1 calc R U . . .
C4_71 C 0.8752(6) 0.5533(6) 0.9634(3) 0.141(6) Uani 1 1 d D U . . .
H4_71 H 0.839869 0.577069 0.968730 0.169 Uiso 1 1 calc R U . . .
C5_71 C 0.9226(6) 0.5648(6) 0.9648(3) 0.163(7) Uani 1 1 d D U . . .
O8_71 O 0.9221(4) 0.6112(5) 0.9744(3) 0.166(4) Uani 1 1 d D U . . .
C9_71 C 0.8694(5) 0.6500(6) 0.9813(4) 0.193(7) Uani 1 1 d D U . . .
H9A_71 H 0.874408 0.679838 0.987603 0.289 Uiso 1 1 calc R U . . .
H9B_71 H 0.849612 0.657807 0.958864 0.289 Uiso 1 1 calc R U . . .
H9C_71 H 0.848653 0.638600 1.002228 0.289 Uiso 1 1 calc R U . . .
C6_71 C 0.9750(5) 0.5282(6) 0.9566(4) 0.163(6) Uani 1 1 d D U . . .
H6_71 H 1.006750 0.535234 0.958189 0.195 Uiso 1 1 calc R U . . .
C7_71 C 0.9794(6) 0.4822(6) 0.9462(4) 0.183(8) Uani 1 1 d D U . . .
O10_71 O 1.0280(4) 0.4441(4) 0.9368(3) 0.165(4) Uani 1 1 d D U . . .
C11_71 C 1.0759(5) 0.4575(6) 0.9320(3) 0.192(8) Uani 1 1 d D U . . .
H11A_71 H 1.107906 0.428359 0.925452 0.288 Uiso 1 1 calc R U . . .
H11B_71 H 1.071622 0.484026 0.911881 0.288 Uiso 1 1 calc R U . . .
H11C_71 H 1.080419 0.469008 0.955330 0.288 Uiso 1 1 calc R U . . .
C1_72 C 0.4444(7) 0.9099(7) 0.4991(5) 0.209(7) Uani 1 1 d D U . . .
H1A_72 H 0.405324 0.918172 0.507140 0.251 Uiso 1 1 calc R U . . .
H1B_72 H 0.464488 0.905992 0.521256 0.251 Uiso 1 1 calc R U . . .
C2_72 C 0.4528(8) 0.9467(7) 0.4718(5) 0.265(11) Uani 1 1 d D U . . .
C3_72 C 0.4111(7) 0.9793(7) 0.4520(6) 0.313(12) Uani 1 1 d D U . . .
H3_72 H 0.376030 0.977403 0.456911 0.376 Uiso 1 1 calc R U . . .
C4_72 C 0.4189(9) 1.0163(8) 0.4242(6) 0.339(14) Uani 1 1 d D U . . .
H4_72 H 0.389126 1.038276 0.411179 0.407 Uiso 1 1 calc R U . . .
C5_72 C 0.4703(9) 1.0200(7) 0.4161(6) 0.42(2) Uani 1 1 d D U . . .
O8_72 O 0.4792(9) 1.0529(7) 0.3863(5) 0.431(12) Uani 1 1 d D U . . .
C9_72 C 0.5241(11) 1.0327(10) 0.3582(10) 0.70(5) Uani 1 1 d D U . . .
H9A_72 H 0.525727 1.059302 0.339294 1.045 Uiso 1 1 calc R U . . .
H9B_72 H 0.558240 1.018726 0.370277 1.045 Uiso 1 1 calc R U . . .
H9C_72 H 0.518538 1.006644 0.346294 1.045 Uiso 1 1 calc R U . . .
C6_72 C 0.5127(8) 0.9891(7) 0.4377(5) 0.303(12) Uani 1 1 d D U . . .
H6_72 H 0.547370 0.992172 0.434493 0.363 Uiso 1 1 calc R U . . .
C7_72 C 0.5024(7) 0.9548(6) 0.4636(4) 0.173(7) Uani 1 1 d D U . . .
O10_72 O 0.5419(6) 0.9227(6) 0.4864(5) 0.311(9) Uani 1 1 d D U . . .
C11_72 C 0.5959(8) 0.9268(9) 0.4818(6) 0.367(17) Uani 1 1 d D U . . .
H11A_72 H 0.619506 0.902316 0.499351 0.550 Uiso 1 1 calc R U . . .
H11B_72 H 0.611905 0.920415 0.456120 0.550 Uiso 1 1 calc R U . . .
H11C_72 H 0.592321 0.960258 0.486886 0.550 Uiso 1 1 calc R U . . .
C_73 C 0.7074(5) 0.4165(7) 0.8384(5) 0.185(7) Uani 1 1 d D U . . .
O_73 O 0.6645(4) 0.4413(5) 0.8501(3) 0.203(5) Uani 1 1 d D U . . .
C_74 C 0.8427(7) 0.4824(7) 0.8443(4) 0.173(6) Uani 1 1 d D U . . .
O_74 O 0.8517(5) 0.4898(5) 0.8730(3) 0.225(6) Uani 1 1 d D U . . .
C_75 C 0.7395(6) 0.5326(7) 0.8177(5) 0.167(6) Uani 1 1 d D U . . .
O_75 O 0.7002(4) 0.5602(5) 0.8319(4) 0.231(6) Uani 1 1 d D U . . .
C_76 C 0.8368(7) 0.5137(7) 0.7661(5) 0.173(6) Uani 1 1 d D U . . .
O_76 O 0.8588(5) 0.5351(5) 0.7451(4) 0.243(6) Uani 1 1 d D U . . .
C_77 C 0.3443(8) 0.9901(8) 0.6737(7) 0.238(8) Uani 1 1 d D U . . .
O_77 O 0.3624(6) 1.0169(6) 0.6833(4) 0.279(8) Uani 1 1 d D U . . .
C_78 C 0.3270(8) 0.9705(9) 0.5878(5) 0.244(9) Uani 1 1 d D U . . .
O_78 O 0.3611(4) 0.9804(4) 0.5688(3) 0.191(5) Uani 1 1 d D U . . .
C_79 C 0.3033(6) 0.8854(8) 0.5850(4) 0.162(6) Uani 1 1 d D U . . .
O_79 O 0.3222(5) 0.8890(5) 0.5544(3) 0.205(5) Uani 1 1 d D U . . .
C_80 C 0.2016(5) 0.9244(7) 0.6300(5) 0.187(7) Uani 1 1 d D U . . .
O_80 O 0.1588(4) 0.9350(5) 0.6208(4) 0.242(6) Uani 1 1 d D U . . .
C_81 C 0.8085(7) 0.3885(6) 0.8695(3) 0.158(6) Uani 1 1 d D U . . .
O_81 O 0.8181(4) 0.3939(5) 0.8990(3) 0.190(5) Uani 1 1 d D U . . .
C_82 C 0.7944(8) 0.3360(5) 0.8137(5) 0.152(5) Uani 1 1 d D U . . .
O_82 O 0.7987(5) 0.2955(4) 0.8099(4) 0.191(5) Uani 1 1 d D U . . .
C_83 C 0.2801(9) 0.8332(5) 0.6541(6) 0.181(6) Uani 1 1 d D U . . .
O_83 O 0.2864(5) 0.7934(4) 0.6670(4) 0.193(5) Uani 1 1 d D U . . .
C_84 C 0.2438(7) 1.0176(6) 0.6240(6) 0.211(7) Uani 1 1 d D U . . .
O_84 O 0.2140(5) 1.0584(4) 0.6215(4) 0.242(6) Uani 1 1 d D U . . .
Cl3_85 Cl 0.1193(3) 0.6933(4) 0.8189(2) 0.426(5) Uani 1 1 d D U . . .
C1_85 C 0.1025(6) 0.7163(7) 0.7740(5) 0.411(11) Uani 1 1 d D U . . .
H1_85 H 0.121904 0.738802 0.762697 0.494 Uiso 1 1 calc DR U . . .
Cl2_85 Cl 0.1146(3) 0.6662(5) 0.7462(3) 0.498(6) Uani 1 1 d D U . . .
Cl1_85 Cl 0.0285(3) 0.7500(4) 0.7822(3) 0.532(6) Uani 1 1 d D U . . .
Cl3_86 Cl 0.3466(5) 0.4085(5) 0.7128(4) 0.632(9) Uani 1 1 d D U . . .
C1_86 C 0.4005(9) 0.3502(9) 0.7246(7) 0.57(2) Uani 1 1 d D U . . .
H1_86 H 0.398447 0.322945 0.711056 0.684 Uiso 1 1 calc DR U . . .
Cl2_86 Cl 0.4611(5) 0.3620(5) 0.7090(4) 0.630(8) Uani 1 1 d D U . . .
Cl1_86 Cl 0.3984(6) 0.3346(6) 0.7741(4) 0.660(9) Uani 1 1 d D U . . .
Cl3_87 Cl 1.2109(3) 0.1939(3) 0.8405(3) 0.437(5) Uani 1 1 d D U . . .
C1_87 C 1.1709(10) 0.1716(9) 0.8755(6) 0.523(12) Uani 1 1 d D U . . .
H1_87 H 1.132857 0.196336 0.876703 0.628 Uiso 1 1 calc DR U . . .
Cl2_87 Cl 1.1703(5) 0.1150(4) 0.8626(3) 0.599(8) Uani 1 1 d D U . . .
Cl1_87 Cl 1.1980(6) 0.1664(6) 0.9204(4) 0.675(8) Uani 1 1 d D U . . .
Cl3_88 Cl 0.6010(4) 0.6596(4) 0.8554(3) 0.455(5) Uani 1 1 d D U . . .
C1_88 C 0.5980(8) 0.7187(7) 0.8348(5) 0.337(9) Uani 1 1 d D U . . .
H1_88 H 0.566915 0.735046 0.818935 0.404 Uiso 1 1 calc DR U . . .
Cl2_88 Cl 0.5938(3) 0.7523(3) 0.8734(2) 0.399(4) Uani 1 1 d D U . . .
Cl1_88 Cl 0.6603(3) 0.7143(4) 0.8109(2) 0.455(5) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C25_1 C23_1 1.531(16) . ?
C25_1 H25A_1 0.9800 . ?
C25_1 H25B_1 0.9800 . ?
C25_1 H25C_1 0.9800 . ?
C23_1 C22_1 1.489(14) . ?
C23_1 C24_1 1.584(18) . ?
C23_1 H23_1 1.0000 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C22_1 O21_1 1.467(12) . ?
C22_1 H22A_1 0.9900 . ?
C22_1 H22B_1 0.9900 . ?
O21_1 C11_1 1.318(11) . ?
C11_1 C12_1 1.409(12) . ?
C11_1 C8_1 1.422(13) . ?
C12_1 C13_1 1.411(12) . ?
C12_1 H12_1 0.9500 . ?
C13_1 N14_1 1.333(11) . ?
C13_1 C15_1 1.441(13) . ?
C15_1 O16_1 1.235(12) . ?
C15_1 N0_12 1.347(12) . ?
N14_1 C9_1 1.372(11) . ?
C9_1 C10_1 1.363(12) . ?
C9_1 C8_1 1.427(12) . ?
C10_1 C6_1 1.365(12) . ?
C10_1 C60_1 1.468(11) . ?
C8_1 C7_1 1.395(12) . ?
C7_1 C4_1 1.365(12) . ?
C7_1 H7_1 0.9500 . ?
C4_1 C6_1 1.411(12) . ?
C4_1 C3_1 1.442(13) . ?
C6_1 N6_1 1.370(12) . ?
N6_1 C1_1 1.350(11) . ?
C1_1 C2_1 1.388(11) . ?
C1_1 C75_1 1.430(12) . ?
C75_1 N1_2 1.322(11) . ?
C75_1 O85_1 1.352(11) . ?
C2_1 C3_1 1.373(12) . ?
C2_1 H2_1 0.9500 . ?
C3_1 O31_1 1.359(11) . ?
O31_1 C32_1 1.509(11) . ?
C32_1 C33_1 1.560(15) . ?
C32_1 H32A_1 0.9900 . ?
C32_1 H32B_1 0.9900 . ?
C33_1 C35_1 1.466(15) . ?
C33_1 C34_1 1.562(15) . ?
C33_1 H33_1 1.0000 . ?
C35_1 H35A_1 0.9800 . ?
C35_1 H35B_1 0.9800 . ?
C35_1 H35C_1 0.9800 . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C60_1 N63_1 1.436(13) . ?
C60_1 H60A_1 0.9900 . ?
C60_1 H60B_1 0.9900 . ?
C61_1 N63_1 1.437(12) . ?
C61_1 S65_1 1.860(11) . ?
C61_1 H61A_1 0.9900 . ?
C61_1 H61B_1 0.9900 . ?
C62_1 N63_1 1.449(12) . ?
C62_1 S64_1 1.851(11) . ?
C62_1 H62A_1 0.9900 . ?
C62_1 H62B_1 0.9900 . ?
S64_1 Fe01_20 2.236(5) . ?
S64_1 Fe02_20 2.277(4) . ?
S65_1 Fe01_20 2.232(4) . ?
S65_1 Fe02_20 2.268(5) . ?
O14_2 C8_2 1.360(12) . ?
O14_2 C15_2 1.438(12) . ?
N11_2 C10_2 1.337(10) . ?
N11_2 C6_2 1.356(10) . ?
O13_2 C12_2 1.244(10) . ?
C16_2 C15_2 1.495(14) . ?
C16_2 C18_2 1.551(14) . ?
C16_2 C17_2 1.573(14) . ?
C16_2 H16_2 1.0000 . ?
N7_2 C2_2 1.317(10) . ?
N7_2 C6_2 1.325(10) . ?
N1_2 C2_2 1.326(10) . ?
N1_2 H1_2 0.8800 . ?
C10_2 C9_2 1.396(10) . ?
C10_2 C12_2 1.428(11) . ?
C4_2 C3_2 1.395(10) . ?
C4_2 C5_2 1.403(10) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C8_2 1.384(11) . ?
C5_2 C6_2 1.393(11) . ?
C3_2 C2_2 1.420(11) . ?
C3_2 H3_2 0.9500 . ?
C12_2 N1_3 1.353(11) . ?
C8_2 C9_2 1.409(11) . ?
C18_2 H18A_2 0.9800 . ?
C18_2 H18B_2 0.9800 . ?
C18_2 H18C_2 0.9800 . ?
C15_2 H15A_2 0.9900 . ?
C15_2 H15B_2 0.9900 . ?
C9_2 H9_2 0.9500 . ?
C17_2 H17A_2 0.9800 . ?
C17_2 H17B_2 0.9800 . ?
C17_2 H17C_2 0.9800 . ?
O14_3 C8_3 1.365(12) . ?
O14_3 C15_3 1.461(13) . ?
N11_3 C10_3 1.319(10) . ?
N11_3 C6_3 1.359(10) . ?
O13_3 C12_3 1.249(10) . ?
C16_3 C18_3 1.458(15) . ?
C16_3 C15_3 1.568(16) . ?
C16_3 C17_3 1.557(15) . ?
C16_3 H16_3 1.0000 . ?
N7_3 C2_3 1.329(10) . ?
N7_3 C6_3 1.350(10) . ?
N1_3 C2_3 1.324(10) . ?
N1_3 H1_3 0.8800 . ?
C10_3 C9_3 1.371(11) . ?
C10_3 C12_3 1.415(11) . ?
C4_3 C5_3 1.375(11) . ?
C4_3 C3_3 1.410(10) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.387(11) . ?
C5_3 C8_3 1.396(11) . ?
C3_3 C2_3 1.400(11) . ?
C3_3 H3_3 0.9500 . ?
C12_3 N1_4 1.351(12) . ?
C8_3 C9_3 1.381(11) . ?
C18_3 H18A_3 0.9800 . ?
C18_3 H18B_3 0.9800 . ?
C18_3 H18C_3 0.9800 . ?
C15_3 H15A_3 0.9900 . ?
C15_3 H15B_3 0.9900 . ?
C9_3 H9_3 0.9500 . ?
C17_3 H17A_3 0.9800 . ?
C17_3 H17B_3 0.9800 . ?
C17_3 H17C_3 0.9800 . ?
N8_4 C6_4 1.341(13) . ?
N8_4 C_7 1.350(12) . ?
N8_4 H8_4 0.8800 . ?
N7_4 C6_4 1.274(13) . ?
N7_4 C2_4 1.340(13) . ?
N1_4 C2_4 1.330(12) . ?
N1_4 H1_4 0.8800 . ?
C3_4 C4_4 1.389(14) . ?
C3_4 C2_4 1.415(14) . ?
C3_4 H3_4 0.9500 . ?
C5_4 C6_4 1.396(14) . ?
C5_4 C4_4 1.427(14) . ?
C5_4 H5_4 0.9500 . ?
C4_4 H4_4 0.9500 . ?
N_5 O_51 1.210(11) . ?
N_5 O_52 1.265(12) . ?
N_5 C2_5 1.376(13) . ?
C2_5 C3_5 1.386(13) . ?
C2_5 C7_5 1.418(13) . ?
C3_5 C4_5 1.358(13) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.382(14) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.371(14) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.395(13) . ?
C6_5 C8_5 1.422(14) . ?
C7_5 N11_5 1.354(12) . ?
C8_5 OB_5 1.352(13) . ?
C8_5 C9_5 1.434(14) . ?
C9_5 C10_5 1.382(14) . ?
C9_5 H9_5 0.9500 . ?
C10_5 N11_5 1.330(13) . ?
C10_5 C_5 1.449(14) . ?
C_5 O_5 1.246(13) . ?
C_5 N_6 1.326(13) . ?
OB_5 CG_5 1.477(14) . ?
CG_5 CD_5 1.501(16) . ?
CG_5 HG1_5 0.9900 . ?
CG_5 HG2_5 0.9900 . ?
CD_5 CE2_5 1.495(16) . ?
CD_5 CE1_5 1.536(17) . ?
CD_5 HD_5 1.0000 . ?
CE1_5 HE1A_5 0.9800 . ?
CE1_5 HE1B_5 0.9800 . ?
CE1_5 HE1C_5 0.9800 . ?
CE2_5 HE2A_5 0.9800 . ?
CE2_5 HE2B_5 0.9800 . ?
CE2_5 HE2C_5 0.9800 . ?
N_6 C2_6 1.395(12) . ?
N_6 H0_6 0.8800 . ?
C2_6 C3_6 1.370(15) . ?
C2_6 C7_6 1.416(15) . ?
C3_6 C4_6 1.401(15) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.362(16) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.391(16) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C8_6 1.387(15) . ?
C6_6 C7_6 1.395(15) . ?
C7_6 N11_6 1.363(14) . ?
C8_6 C9_6 1.402(16) . ?
C8_6 OB_6 1.416(14) . ?
C9_6 C10_6 1.419(14) . ?
C9_6 H9_6 0.9500 . ?
C10_6 N11_6 1.335(14) . ?
C10_6 C_6 1.430(15) . ?
C_6 O_6 1.253(14) . ?
C_6 N_7 1.356(13) . ?
OB_6 CG_6 1.454(17) . ?
CG_6 CD_6 1.490(19) . ?
CG_6 HG1_6 0.9900 . ?
CG_6 HG2_6 0.9900 . ?
CD_6 CE2_6 1.495(19) . ?
CD_6 CE1_6 1.530(19) . ?
CD_6 HD_6 1.0000 . ?
CE1_6 HE1A_6 0.9800 . ?
CE1_6 HE1B_6 0.9800 . ?
CE1_6 HE1C_6 0.9800 . ?
CE2_6 HE2A_6 0.9800 . ?
CE2_6 HE2B_6 0.9800 . ?
CE2_6 HE2C_6 0.9800 . ?
N_7 C2_7 1.354(13) . ?
N_7 H0_7 0.8800 . ?
C2_7 C7_7 1.364(14) . ?
C2_7 C3_7 1.375(15) . ?
C3_7 C4_7 1.403(15) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.346(16) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.428(14) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C7_7 1.392(14) . ?
C6_7 C8_7 1.393(15) . ?
C7_7 N11_7 1.360(13) . ?
C8_7 OB_7 1.368(13) . ?
C8_7 C9_7 1.412(14) . ?
C9_7 C10_7 1.422(13) . ?
C9_7 H9_7 0.9500 . ?
C10_7 N11_7 1.317(13) . ?
C10_7 C_7 1.430(14) . ?
C_7 O_7 1.289(12) . ?
OB_7 CG_7 1.440(16) . ?
CG_7 CD_7 1.588(17) . ?
CG_7 HG1_7 0.9900 . ?
CG_7 HG2_7 0.9900 . ?
CD_7 CE2_7 1.495(16) . ?
CD_7 CE1_7 1.544(17) . ?
CD_7 HD_7 1.0000 . ?
CE1_7 HE1A_7 0.9800 . ?
CE1_7 HE1B_7 0.9800 . ?
CE1_7 HE1C_7 0.9800 . ?
CE2_7 HE2A_7 0.9800 . ?
CE2_7 HE2B_7 0.9800 . ?
CE2_7 HE2C_7 0.9800 . ?
C25_12 C23_12 1.586(18) . ?
C25_12 H25A_12 0.9800 . ?
C25_12 H25B_12 0.9800 . ?
C25_12 H25C_12 0.9800 . ?
C23_12 C24_12 1.546(17) . ?
C23_12 C22_12 1.530(15) . ?
C23_12 H23_12 1.0000 . ?
C24_12 H24A_12 0.9800 . ?
C24_12 H24B_12 0.9800 . ?
C24_12 H24C_12 0.9800 . ?
C22_12 O21_12 1.449(11) . ?
C22_12 H22A_12 0.9900 . ?
C22_12 H22B_12 0.9900 . ?
O21_12 C11_12 1.367(11) . ?
C11_12 C12_12 1.385(12) . ?
C11_12 C8_12 1.397(12) . ?
C12_12 C13_12 1.425(12) . ?
C12_12 H12_12 0.9500 . ?
C13_12 N14_12 1.313(11) . ?
C13_12 C15_12 1.418(13) . ?
C15_12 O16_12 1.287(13) . ?
C15_12 N0_13 1.414(16) . ?
N14_12 C9_12 1.332(11) . ?
C9_12 C10_12 1.393(12) . ?
C9_12 C8_12 1.443(13) . ?
C10_12 C6_12 1.392(12) . ?
C10_12 H10_12 0.9500 . ?
C8_12 C7_12 1.406(12) . ?
C7_12 C4_12 1.383(12) . ?
C7_12 H7_12 0.9500 . ?
C4_12 C3_12 1.400(12) . ?
C4_12 C6_12 1.424(13) . ?
C6_12 N6_12 1.348(11) . ?
N6_12 C1_12 1.312(12) . ?
C1_12 N0_12 1.325(11) . ?
C1_12 C2_12 1.440(12) . ?
N0_12 H0_12 0.8800 . ?
C2_12 C3_12 1.368(12) . ?
C2_12 H2_12 0.9500 . ?
C3_12 O31_12 1.362(11) . ?
O31_12 C32_12 1.472(11) . ?
C32_12 C33_12 1.645(15) . ?
C32_12 H32A_12 0.9900 . ?
C32_12 H32B_12 0.9900 . ?
C33_12 C34_12 1.518(16) . ?
C33_12 C35_12 1.548(15) . ?
C33_12 H33_12 1.0000 . ?
C35_12 H35A_12 0.9800 . ?
C35_12 H35B_12 0.9800 . ?
C35_12 H35C_12 0.9800 . ?
C34_12 H34A_12 0.9800 . ?
C34_12 H34B_12 0.9800 . ?
C34_12 H34C_12 0.9800 . ?
C25_13 C23_13 1.530(11) . ?
C25_13 H25A_13 0.9800 . ?
C25_13 H25B_13 0.9800 . ?
C25_13 H25C_13 0.9800 . ?
C23_13 C24_13 1.531(13) . ?
C23_13 C22_13 1.538(12) . ?
C23_13 H23_13 1.0000 . ?
C24_13 H24A_13 0.9800 . ?
C24_13 H24B_13 0.9800 . ?
C24_13 H24C_13 0.9800 . ?
C22_13 O21_13 1.405(10) . ?
C22_13 H22A_13 0.9900 . ?
C22_13 H22B_13 0.9900 . ?
O21_13 C11_13 1.340(10) . ?
C11_13 C8_13 1.392(11) . ?
C11_13 C12_13 1.421(11) . ?
C12_13 C13_13 1.421(11) . ?
C12_13 H12_13 0.9500 . ?
C13_13 N14_13 1.323(11) . ?
C13_13 C15_13 1.494(13) . ?
C15_13 O16_13 1.227(11) . ?
C15_13 N0_14 1.361(13) . ?
N14_13 C9_13 1.391(11) . ?
C9_13 C10_13 1.356(11) . ?
C9_13 C8_13 1.408(11) . ?
C10_13 C6_13 1.411(11) . ?
C10_13 H10_13 0.9500 . ?
C8_13 C7_13 1.441(11) . ?
C7_13 C4_13 1.346(11) . ?
C7_13 H7_13 0.9500 . ?
C4_13 C6_13 1.420(11) . ?
C4_13 C3_13 1.448(12) . ?
C6_13 N6_13 1.364(10) . ?
N6_13 C1_13 1.300(11) . ?
C1_13 N0_13 1.358(12) . ?
C1_13 C2_13 1.375(12) . ?
N0_13 C1_71 1.531(15) . ?
C2_13 C3_13 1.362(11) . ?
C2_13 H2_13 0.9500 . ?
C3_13 O31_13 1.361(10) . ?
O31_13 C32_13 1.468(10) . ?
C32_13 C33_13 1.494(13) . ?
C32_13 H32A_13 0.9900 . ?
C32_13 H32B_13 0.9900 . ?
C33_13 C34_13 1.548(15) . ?
C33_13 C35_13 1.555(13) . ?
C33_13 H33_13 1.0000 . ?
C35_13 H35A_13 0.9800 . ?
C35_13 H35B_13 0.9800 . ?
C35_13 H35C_13 0.9800 . ?
C34_13 H34A_13 0.9800 . ?
C34_13 H34B_13 0.9800 . ?
C34_13 H34C_13 0.9800 . ?
C25_14 C23_14 1.526(13) . ?
C25_14 H25A_14 0.9800 . ?
C25_14 H25B_14 0.9800 . ?
C25_14 H25C_14 0.9800 . ?
C23_14 C24_14 1.544(11) . ?
C23_14 C22_14 1.572(12) . ?
C23_14 H23_14 1.0000 . ?
C24_14 H24A_14 0.9800 . ?
C24_14 H24B_14 0.9800 . ?
C24_14 H24C_14 0.9800 . ?
C22_14 O21_14 1.420(9) . ?
C22_14 H22A_14 0.9900 . ?
C22_14 H22B_14 0.9900 . ?
O21_14 C11_14 1.347(10) . ?
C11_14 C12_14 1.401(11) . ?
C11_14 C8_14 1.451(11) . ?
C12_14 C13_14 1.434(11) . ?
C12_14 H12_14 0.9500 . ?
C13_14 N14_14 1.345(10) . ?
C13_14 C15_14 1.424(12) . ?
C15_14 O16_14 1.278(11) . ?
C15_14 N0_15 1.342(11) . ?
N14_14 C9_14 1.360(10) . ?
C9_14 C10_14 1.403(11) . ?
C9_14 C8_14 1.438(11) . ?
C10_14 C6_14 1.400(11) . ?
C10_14 H10_14 0.9500 . ?
C8_14 C7_14 1.407(11) . ?
C7_14 C4_14 1.376(11) . ?
C7_14 H7_14 0.9500 . ?
C4_14 C3_14 1.385(11) . ?
C4_14 C6_14 1.413(11) . ?
C6_14 N6_14 1.411(10) . ?
N6_14 C1_14 1.318(11) . ?
C1_14 N0_14 1.368(11) . ?
C1_14 C2_14 1.429(12) . ?
N0_14 H0_14 0.8800 . ?
C2_14 C3_14 1.378(11) . ?
C2_14 H2_14 0.9500 . ?
C3_14 O31_14 1.345(10) . ?
O31_14 C32_14 1.413(9) . ?
C32_14 C33_14 1.567(12) . ?
C32_14 H32A_14 0.9900 . ?
C32_14 H32B_14 0.9900 . ?
C33_14 C34_14 1.542(14) . ?
C33_14 C35_14 1.537(14) . ?
C33_14 H33_14 1.0000 . ?
C35_14 H35A_14 0.9800 . ?
C35_14 H35B_14 0.9800 . ?
C35_14 H35C_14 0.9800 . ?
C34_14 H34A_14 0.9800 . ?
C34_14 H34B_14 0.9800 . ?
C34_14 H34C_14 0.9800 . ?
C25_15 C23_15 1.633(17) . ?
C25_15 H25A_15 0.9800 . ?
C25_15 H25B_15 0.9800 . ?
C25_15 H25C_15 0.9800 . ?
C23_15 C24_15 1.514(16) . ?
C23_15 C22_15 1.579(15) . ?
C23_15 H23_15 1.0000 . ?
C24_15 H24A_15 0.9800 . ?
C24_15 H24B_15 0.9800 . ?
C24_15 H24C_15 0.9800 . ?
C22_15 O21_15 1.434(12) . ?
C22_15 H22A_15 0.9900 . ?
C22_15 H22B_15 0.9900 . ?
O21_15 C11_15 1.384(12) . ?
C11_15 C12_15 1.333(12) . ?
C11_15 C8_15 1.429(12) . ?
C12_15 C13_15 1.376(12) . ?
C12_15 H12_15 0.9500 . ?
C13_15 N14_15 1.301(12) . ?
C13_15 C15_15 1.421(13) . ?
C15_15 O16_15 1.225(12) . ?
C15_15 O_16 1.362(12) . ?
N14_15 C9_15 1.367(11) . ?
C9_15 C10_15 1.385(12) . ?
C9_15 C8_15 1.449(12) . ?
C10_15 C6_15 1.414(12) . ?
C10_15 H10_15 0.9500 . ?
C8_15 C7_15 1.373(12) . ?
C7_15 C4_15 1.379(12) . ?
C7_15 H7_15 0.9500 . ?
C4_15 C6_15 1.430(12) . ?
C4_15 C3_15 1.427(12) . ?
C6_15 N6_15 1.350(11) . ?
N6_15 C1_15 1.333(11) . ?
C1_15 N0_15 1.353(11) . ?
C1_15 C2_15 1.427(12) . ?
N0_15 H0_15 0.8800 . ?
C2_15 C3_15 1.356(12) . ?
C2_15 H2_15 0.9500 . ?
C3_15 O31_15 1.343(11) . ?
O31_15 C32_15 1.448(10) . ?
C32_15 C33_15 1.564(12) . ?
C32_15 H32A_15 0.9900 . ?
C32_15 H32B_15 0.9900 . ?
C33_15 C35_15 1.499(14) . ?
C33_15 C34_15 1.533(12) . ?
C33_15 H33_15 1.0000 . ?
C35_15 H35A_15 0.9800 . ?
C35_15 H35B_15 0.9800 . ?
C35_15 H35C_15 0.9800 . ?
C34_15 H34A_15 0.9800 . ?
C34_15 H34B_15 0.9800 . ?
C34_15 H34C_15 0.9800 . ?
C_16 O_16 1.479(13) . ?
C_16 H0A_16 0.9800 . ?
C_16 H0B_16 0.9800 . ?
C_16 H0C_16 0.9800 . ?
Fe01_20 C_81 1.884(11) . ?
Fe01_20 C_73 1.918(12) . ?
Fe01_20 C_82 1.922(12) . ?
Fe01_20 Fe02_20 2.461(4) . ?
Fe02_20 C_74 1.890(12) . ?
Fe02_20 C_75 1.913(12) . ?
Fe02_20 C_76 1.929(12) . ?
C25_31 C23_31 1.550(16) . ?
C25_31 H25A_31 0.9800 . ?
C25_31 H25B_31 0.9800 . ?
C25_31 H25C_31 0.9800 . ?
C23_31 C24_31 1.481(17) . ?
C23_31 C22_31 1.548(15) . ?
C23_31 H23_31 1.0000 . ?
C24_31 H24A_31 0.9800 . ?
C24_31 H24B_31 0.9800 . ?
C24_31 H24C_31 0.9800 . ?
C22_31 O21_31 1.436(13) . ?
C22_31 H22A_31 0.9900 . ?
C22_31 H22B_31 0.9900 . ?
O21_31 C11_31 1.336(12) . ?
C11_31 C8_31 1.403(13) . ?
C11_31 C12_31 1.427(13) . ?
C12_31 C13_31 1.395(12) . ?
C12_31 H12_31 0.9500 . ?
C13_31 N14_31 1.333(12) . ?
C13_31 C15_31 1.454(13) . ?
C15_31 O16_31 1.284(12) . ?
C15_31 N0_42 1.322(12) . ?
N14_31 C9_31 1.355(12) . ?
C9_31 C8_31 1.410(13) . ?
C9_31 C10_31 1.412(13) . ?
C10_31 C6_31 1.388(13) . ?
C10_31 C60_31 1.439(12) . ?
C8_31 C7_31 1.362(12) . ?
C7_31 C4_31 1.410(12) . ?
C7_31 H7_31 0.9500 . ?
C4_31 C3_31 1.397(13) . ?
C4_31 C6_31 1.423(13) . ?
C6_31 N6_31 1.371(12) . ?
N6_31 C1_31 1.368(12) . ?
C1_31 C2_31 1.368(12) . ?
C1_31 C75_31 1.421(13) . ?
C75_31 N1_32 1.292(11) . ?
C75_31 O85_31 1.344(12) . ?
C2_31 C3_31 1.367(13) . ?
C2_31 H2_31 0.9500 . ?
C3_31 O31_31 1.337(12) . ?
O31_31 C32_31 1.417(14) . ?
C32_31 C33_31 1.601(18) . ?
C32_31 H32A_31 0.9900 . ?
C32_31 H32B_31 0.9900 . ?
C33_31 C34_31 1.478(17) . ?
C33_31 C35_31 1.646(17) . ?
C33_31 H33_31 1.0000 . ?
C35_31 H35A_31 0.9800 . ?
C35_31 H35B_31 0.9800 . ?
C35_31 H35C_31 0.9800 . ?
C34_31 H34A_31 0.9800 . ?
C34_31 H34B_31 0.9800 . ?
C34_31 H34C_31 0.9800 . ?
C60_31 N63_31 1.418(14) . ?
C60_31 H60A_31 0.9900 . ?
C60_31 H60B_31 0.9900 . ?
C61_31 N63_31 1.406(13) . ?
C61_31 S65_31 1.849(12) . ?
C61_31 H61A_31 0.9900 . ?
C61_31 H61B_31 0.9900 . ?
C62_31 N63_31 1.464(14) . ?
C62_31 S64_31 1.846(12) . ?
C62_31 H62A_31 0.9900 . ?
C62_31 H62B_31 0.9900 . ?
S64_31 Fe01_50 2.208(5) . ?
S64_31 Fe02_50 2.271(5) . ?
S65_31 Fe01_50 2.222(4) . ?
S65_31 Fe02_50 2.304(5) . ?
O14_32 C8_32 1.398(11) . ?
O14_32 C15_32 1.474(11) . ?
N11_32 C10_32 1.340(10) . ?
N11_32 C6_32 1.341(10) . ?
O13_32 C12_32 1.245(10) . ?
C16_32 C15_32 1.499(13) . ?
C16_32 C18_32 1.501(15) . ?
C16_32 C17_32 1.550(14) . ?
C16_32 H16_32 1.0000 . ?
N7_32 C6_32 1.328(10) . ?
N7_32 C2_32 1.332(10) . ?
N1_32 C2_32 1.336(10) . ?
N1_32 H1_32 0.8800 . ?
C10_32 C9_32 1.390(10) . ?
C10_32 C12_32 1.421(10) . ?
C4_32 C3_32 1.381(10) . ?
C4_32 C5_32 1.403(10) . ?
C4_32 H4_32 0.9500 . ?
C5_32 C6_32 1.398(11) . ?
C5_32 C8_32 1.414(11) . ?
C3_32 C2_32 1.403(11) . ?
C3_32 H3_32 0.9500 . ?
C12_32 N1_33 1.352(11) . ?
C8_32 C9_32 1.412(11) . ?
C18_32 H18A_32 0.9800 . ?
C18_32 H18B_32 0.9800 . ?
C18_32 H18C_32 0.9800 . ?
C15_32 H15A_32 0.9900 . ?
C15_32 H15B_32 0.9900 . ?
C9_32 H9_32 0.9500 . ?
C17_32 H17A_32 0.9800 . ?
C17_32 H17B_32 0.9800 . ?
C17_32 H17C_32 0.9800 . ?
O14_33 C8_33 1.355(11) . ?
O14_33 C15_33 1.426(13) . ?
N11_33 C10_33 1.318(10) . ?
N11_33 C6_33 1.363(10) . ?
O13_33 C12_33 1.263(10) . ?
C16_33 C15_33 1.558(16) . ?
C16_33 C17_33 1.561(18) . ?
C16_33 C18_33 1.575(16) . ?
C16_33 H16_33 1.0000 . ?
N7_33 C2_33 1.321(10) . ?
N7_33 C6_33 1.348(10) . ?
N1_33 C2_33 1.354(10) . ?
N1_33 H1_33 0.8800 . ?
C10_33 C9_33 1.368(10) . ?
C10_33 C12_33 1.414(11) . ?
C4_33 C3_33 1.407(10) . ?
C4_33 C5_33 1.409(10) . ?
C4_33 H4_33 0.9500 . ?
C5_33 C6_33 1.383(11) . ?
C5_33 C8_33 1.406(11) . ?
C3_33 C2_33 1.399(11) . ?
C3_33 H3_33 0.9500 . ?
C12_33 N1_34 1.336(12) . ?
C8_33 C9_33 1.402(11) . ?
C18_33 H18A_33 0.9800 . ?
C18_33 H18B_33 0.9800 . ?
C18_33 H18C_33 0.9800 . ?
C15_33 H15A_33 0.9900 . ?
C15_33 H15B_33 0.9900 . ?
C9_33 H9_33 0.9500 . ?
C17_33 H17A_33 0.9800 . ?
C17_33 H17B_33 0.9800 . ?
C17_33 H17C_33 0.9800 . ?
N8_34 C_37 1.318(11) . ?
N8_34 C6_34 1.337(11) . ?
N8_34 H8_34 0.8800 . ?
N7_34 C2_34 1.326(12) . ?
N7_34 C6_34 1.341(12) . ?
N1_34 C2_34 1.316(11) . ?
N1_34 H1_34 0.8800 . ?
C3_34 C4_34 1.431(12) . ?
C3_34 C2_34 1.439(13) . ?
C3_34 H3_34 0.9500 . ?
C5_34 C6_34 1.374(13) . ?
C5_34 C4_34 1.398(12) . ?
C5_34 H5_34 0.9500 . ?
C4_34 H4_34 0.9500 . ?
N_35 O_53 1.218(11) . ?
N_35 O_54 1.228(11) . ?
N_35 C2_35 1.396(12) . ?
C2_35 C7_35 1.373(12) . ?
C2_35 C3_35 1.381(12) . ?
C3_35 C4_35 1.435(12) . ?
C3_35 H3_35 0.9500 . ?
C4_35 C5_35 1.382(12) . ?
C4_35 H4_35 0.9500 . ?
C5_35 C6_35 1.396(12) . ?
C5_35 H5_35 0.9500 . ?
C6_35 C8_35 1.375(12) . ?
C6_35 C7_35 1.459(12) . ?
C7_35 N11_35 1.378(11) . ?
C8_35 OB_35 1.343(11) . ?
C8_35 C9_35 1.387(12) . ?
C9_35 C10_35 1.415(12) . ?
C9_35 H9_35 0.9500 . ?
C10_35 N11_35 1.336(12) . ?
C10_35 C_35 1.462(13) . ?
C_35 O_35 1.239(11) . ?
C_35 N_36 1.349(11) . ?
OB_35 CG_35 1.466(11) . ?
CG_35 CD_35 1.545(14) . ?
CG_35 HG1_35 0.9900 . ?
CG_35 HG2_35 0.9900 . ?
CD_35 CE2_35 1.491(14) . ?
CD_35 CE1_35 1.512(14) . ?
CD_35 HD_35 1.0000 . ?
CE1_35 HE1A_35 0.9800 . ?
CE1_35 HE1B_35 0.9800 . ?
CE1_35 HE1C_35 0.9800 . ?
CE2_35 HE2A_35 0.9800 . ?
CE2_35 HE2B_35 0.9800 . ?
CE2_35 HE2C_35 0.9800 . ?
N_36 C2_36 1.364(11) . ?
N_36 H0_36 0.8800 . ?
C2_36 C3_36 1.372(13) . ?
C2_36 C7_36 1.385(13) . ?
C3_36 C4_36 1.432(13) . ?
C3_36 H3_36 0.9500 . ?
C4_36 C5_36 1.408(13) . ?
C4_36 H4_36 0.9500 . ?
C5_36 C6_36 1.374(13) . ?
C5_36 H5_36 0.9500 . ?
C6_36 C7_36 1.397(12) . ?
C6_36 C8_36 1.441(13) . ?
C7_36 N11_36 1.370(11) . ?
C8_36 OB_36 1.384(12) . ?
C8_36 C9_36 1.385(13) . ?
C9_36 C10_36 1.391(12) . ?
C9_36 H9_36 0.9500 . ?
C10_36 N11_36 1.362(11) . ?
C10_36 C_36 1.439(13) . ?
C_36 O_36 1.275(12) . ?
C_36 N_37 1.368(12) . ?
OB_36 CG_36 1.456(12) . ?
CG_36 CD_36 1.504(13) . ?
CG_36 HG1_36 0.9900 . ?
CG_36 HG2_36 0.9900 . ?
CD_36 CE1_36 1.482(14) . ?
CD_36 CE2_36 1.564(14) . ?
CD_36 HD_36 1.0000 . ?
CE1_36 HE1A_36 0.9800 . ?
CE1_36 HE1B_36 0.9800 . ?
CE1_36 HE1C_36 0.9800 . ?
CE2_36 HE2A_36 0.9800 . ?
CE2_36 HE2B_36 0.9800 . ?
CE2_36 HE2C_36 0.9800 . ?
N_37 C2_37 1.372(11) . ?
N_37 H0_37 0.8800 . ?
C2_37 C7_37 1.403(13) . ?
C2_37 C3_37 1.409(13) . ?
C3_37 C4_37 1.382(13) . ?
C3_37 H3_37 0.9500 . ?
C4_37 C5_37 1.401(14) . ?
C4_37 H4_37 0.9500 . ?
C5_37 C6_37 1.385(13) . ?
C5_37 H5_37 0.9500 . ?
C6_37 C8_37 1.393(14) . ?
C6_37 C7_37 1.415(13) . ?
C7_37 N11_37 1.363(12) . ?
C8_37 OB_37 1.380(12) . ?
C8_37 C9_37 1.396(13) . ?
C9_37 C10_37 1.381(12) . ?
C9_37 H9_37 0.9500 . ?
C10_37 N11_37 1.351(12) . ?
C10_37 C_37 1.419(13) . ?
C_37 O_37 1.256(11) . ?
OB_37 CG_37 1.428(14) . ?
CG_37 CD_37 1.604(15) . ?
CG_37 HG1_37 0.9900 . ?
CG_37 HG2_37 0.9900 . ?
CD_37 CE2_37 1.508(16) . ?
CD_37 CE1_37 1.523(16) . ?
CD_37 HD_37 1.0000 . ?
CE1_37 HE1A_37 0.9800 . ?
CE1_37 HE1B_37 0.9800 . ?
CE1_37 HE1C_37 0.9800 . ?
CE2_37 HE2A_37 0.9800 . ?
CE2_37 HE2B_37 0.9800 . ?
CE2_37 HE2C_37 0.9800 . ?
C25_42 C23_42 1.554(17) . ?
C25_42 H25A_42 0.9800 . ?
C25_42 H25B_42 0.9800 . ?
C25_42 H25C_42 0.9800 . ?
C23_42 C24_42 1.496(19) . ?
C23_42 C22_42 1.558(16) . ?
C23_42 H23_42 1.0000 . ?
C24_42 H24A_42 0.9800 . ?
C24_42 H24B_42 0.9800 . ?
C24_42 H24C_42 0.9800 . ?
C22_42 O21_42 1.423(13) . ?
C22_42 H22A_42 0.9900 . ?
C22_42 H22B_42 0.9900 . ?
O21_42 C11_42 1.363(12) . ?
C11_42 C12_42 1.383(13) . ?
C11_42 C8_42 1.399(13) . ?
C12_42 C13_42 1.416(13) . ?
C12_42 H12_42 0.9500 . ?
C13_42 N14_42 1.307(12) . ?
C13_42 C15_42 1.423(13) . ?
C15_42 O16_42 1.275(14) . ?
C15_42 N0_43 1.355(13) . ?
N14_42 C9_42 1.321(12) . ?
C9_42 C8_42 1.404(13) . ?
C9_42 C10_42 1.418(13) . ?
C10_42 C6_42 1.389(13) . ?
C10_42 H10_42 0.9500 . ?
C8_42 C7_42 1.421(13) . ?
C7_42 C4_42 1.408(12) . ?
C7_42 H7_42 0.9500 . ?
C4_42 C3_42 1.389(13) . ?
C4_42 C6_42 1.411(13) . ?
C6_42 N6_42 1.340(12) . ?
N6_42 C1_42 1.315(12) . ?
C1_42 N0_42 1.319(11) . ?
C1_42 C2_42 1.378(13) . ?
N0_42 H0_42 0.8800 . ?
C2_42 C3_42 1.367(13) . ?
C2_42 H2_42 0.9500 . ?
C3_42 O31_42 1.392(12) . ?
O31_42 C32_42 1.462(12) . ?
C32_42 C33_42 1.591(15) . ?
C32_42 H32A_42 0.9900 . ?
C32_42 H32B_42 0.9900 . ?
C33_42 C35_42 1.531(16) . ?
C33_42 C34_42 1.611(17) . ?
C33_42 H33_42 1.0000 . ?
C35_42 H35A_42 0.9800 . ?
C35_42 H35B_42 0.9800 . ?
C35_42 H35C_42 0.9800 . ?
C34_42 H34A_42 0.9800 . ?
C34_42 H34B_42 0.9800 . ?
C34_42 H34C_42 0.9800 . ?
C25_43 C23_43 1.538(13) . ?
C25_43 H25A_43 0.9800 . ?
C25_43 H25B_43 0.9800 . ?
C25_43 H25C_43 0.9800 . ?
C23_43 C24_43 1.536(14) . ?
C23_43 C22_43 1.554(13) . ?
C23_43 H23_43 1.0000 . ?
C24_43 H24A_43 0.9800 . ?
C24_43 H24B_43 0.9800 . ?
C24_43 H24C_43 0.9800 . ?
C22_43 O21_43 1.457(11) . ?
C22_43 H22A_43 0.9900 . ?
C22_43 H22B_43 0.9900 . ?
O21_43 C11_43 1.338(11) . ?
C11_43 C12_43 1.379(12) . ?
C11_43 C8_43 1.413(12) . ?
C12_43 C13_43 1.374(11) . ?
C12_43 H12_43 0.9500 . ?
C13_43 N14_43 1.318(11) . ?
C13_43 C15_43 1.468(12) . ?
C15_43 O16_43 1.223(11) . ?
C15_43 N0_44 1.376(11) . ?
N14_43 C9_43 1.383(11) . ?
C9_43 C10_43 1.379(12) . ?
C9_43 C8_43 1.392(12) . ?
C10_43 C6_43 1.405(12) . ?
C10_43 H10_43 0.9500 . ?
C8_43 C7_43 1.417(12) . ?
C7_43 C4_43 1.372(12) . ?
C7_43 H7_43 0.9500 . ?
C4_43 C3_43 1.395(13) . ?
C4_43 C6_43 1.396(13) . ?
C6_43 N6_43 1.348(12) . ?
N6_43 C1_43 1.320(12) . ?
C1_43 N0_43 1.366(13) . ?
C1_43 C2_43 1.411(13) . ?
N0_43 C1_72 1.542(18) . ?
C2_43 C3_43 1.348(13) . ?
C2_43 H2_43 0.9500 . ?
C3_43 O31_43 1.345(12) . ?
O31_43 C32_43 1.470(13) . ?
C32_43 C33_43 1.606(15) . ?
C32_43 H32A_43 0.9900 . ?
C32_43 H32B_43 0.9900 . ?
C33_43 C35_43 1.554(18) . ?
C33_43 C34_43 1.565(17) . ?
C33_43 H33_43 1.0000 . ?
C35_43 H35A_43 0.9800 . ?
C35_43 H35B_43 0.9800 . ?
C35_43 H35C_43 0.9800 . ?
C34_43 H34A_43 0.9800 . ?
C34_43 H34B_43 0.9800 . ?
C34_43 H34C_43 0.9800 . ?
C25_44 C23_44 1.503(14) . ?
C25_44 H25A_44 0.9800 . ?
C25_44 H25B_44 0.9800 . ?
C25_44 H25C_44 0.9800 . ?
C23_44 C24_44 1.558(15) . ?
C23_44 C22_44 1.573(14) . ?
C23_44 H23_44 1.0000 . ?
C24_44 H24A_44 0.9800 . ?
C24_44 H24B_44 0.9800 . ?
C24_44 H24C_44 0.9800 . ?
C22_44 O21_44 1.441(11) . ?
C22_44 H22A_44 0.9900 . ?
C22_44 H22B_44 0.9900 . ?
O21_44 C11_44 1.332(12) . ?
C11_44 C12_44 1.343(12) . ?
C11_44 C8_44 1.408(12) . ?
C12_44 C13_44 1.375(13) . ?
C12_44 H12_44 0.9500 . ?
C13_44 N14_44 1.344(12) . ?
C13_44 C15_44 1.415(13) . ?
C15_44 O16_44 1.262(12) . ?
C15_44 N0_45 1.353(13) . ?
N14_44 C9_44 1.359(11) . ?
C9_44 C10_44 1.373(12) . ?
C9_44 C8_44 1.402(12) . ?
C10_44 C6_44 1.373(12) . ?
C10_44 H10_44 0.9500 . ?
C8_44 C7_44 1.408(12) . ?
C7_44 C4_44 1.389(11) . ?
C7_44 H7_44 0.9500 . ?
C4_44 C3_44 1.426(12) . ?
C4_44 C6_44 1.432(12) . ?
C6_44 N6_44 1.381(11) . ?
N6_44 C1_44 1.337(12) . ?
C1_44 N0_44 1.311(11) . ?
C1_44 C2_44 1.387(12) . ?
N0_44 H0_44 0.8800 . ?
C2_44 C3_44 1.364(12) . ?
C2_44 H2_44 0.9500 . ?
C3_44 O31_44 1.339(11) . ?
O31_44 C32_44 1.393(11) . ?
C32_44 C33_44 1.524(13) . ?
C32_44 H32A_44 0.9900 . ?
C32_44 H32B_44 0.9900 . ?
C33_44 C34_44 1.527(14) . ?
C33_44 C35_44 1.570(14) . ?
C33_44 H33_44 1.0000 . ?
C35_44 H35A_44 0.9800 . ?
C35_44 H35B_44 0.9800 . ?
C35_44 H35C_44 0.9800 . ?
C34_44 H34A_44 0.9800 . ?
C34_44 H34B_44 0.9800 . ?
C34_44 H34C_44 0.9800 . ?
C25_45 C23_45 1.593(18) . ?
C25_45 H25A_45 0.9800 . ?
C25_45 H25B_45 0.9800 . ?
C25_45 H25C_45 0.9800 . ?
C23_45 C24_45 1.55(2) . ?
C23_45 C22_45 1.567(18) . ?
C23_45 H23_45 1.0000 . ?
C24_45 H24A_45 0.9800 . ?
C24_45 H24B_45 0.9800 . ?
C24_45 H24C_45 0.9800 . ?
C22_45 O21_45 1.429(14) . ?
C22_45 H22A_45 0.9900 . ?
C22_45 H22B_45 0.9900 . ?
O21_45 C11_45 1.348(15) . ?
C11_45 C12_45 1.363(16) . ?
C11_45 C8_45 1.406(15) . ?
C12_45 C13_45 1.454(15) . ?
C12_45 H12_45 0.9500 . ?
C13_45 N14_45 1.326(13) . ?
C13_45 C15_45 1.401(16) . ?
C15_45 O16_45 1.184(15) . ?
C15_45 O_46 1.337(16) . ?
N14_45 C9_45 1.363(14) . ?
C9_45 C10_45 1.361(13) . ?
C9_45 C8_45 1.379(15) . ?
C10_45 C6_45 1.378(13) . ?
C10_45 H10_45 0.9500 . ?
C8_45 C7_45 1.410(15) . ?
C7_45 C4_45 1.401(14) . ?
C7_45 H7_45 0.9500 . ?
C4_45 C3_45 1.394(14) . ?
C4_45 C6_45 1.421(14) . ?
C6_45 N6_45 1.382(13) . ?
N6_45 C1_45 1.340(13) . ?
C1_45 N0_45 1.346(12) . ?
C1_45 C2_45 1.370(13) . ?
N0_45 H0_45 0.8800 . ?
C2_45 C3_45 1.393(14) . ?
C2_45 H2_45 0.9500 . ?
C3_45 O31_45 1.344(13) . ?
O31_45 C32_45 1.474(15) . ?
C32_45 C33_45 1.566(15) . ?
C32_45 H32A_45 0.9900 . ?
C32_45 H32B_45 0.9900 . ?
C33_45 C34_45 1.532(16) . ?
C33_45 C35_45 1.554(17) . ?
C33_45 H33_45 1.0000 . ?
C35_45 H35A_45 0.9800 . ?
C35_45 H35B_45 0.9800 . ?
C35_45 H35C_45 0.9800 . ?
C34_45 H34A_45 0.9800 . ?
C34_45 H34B_45 0.9800 . ?
C34_45 H34C_45 0.9800 . ?
C_46 O_46 1.428(18) . ?
C_46 H0A_46 0.9800 . ?
C_46 H0B_46 0.9800 . ?
C_46 H0C_46 0.9800 . ?
Fe01_50 C_83 1.892(13) . ?
Fe01_50 C_80 1.922(11) . ?
Fe01_50 C_79 1.959(12) . ?
Fe01_50 Fe02_50 2.491(4) . ?
Fe02_50 C_84 1.874(13) . ?
Fe02_50 C_77 1.899(14) . ?
Fe02_50 C_78 1.945(15) . ?
C1_71 C2_71 1.458(13) . ?
C1_71 H1A_71 0.9900 . ?
C1_71 H1B_71 0.9900 . ?
C2_71 C3_71 1.410(13) . ?
C2_71 C7_71 1.438(14) . ?
C3_71 C4_71 1.370(13) . ?
C3_71 H3_71 0.9500 . ?
C4_71 C5_71 1.429(14) . ?
C4_71 H4_71 0.9500 . ?
C5_71 O8_71 1.426(13) . ?
C5_71 C6_71 1.427(13) . ?
O8_71 C9_71 1.450(11) . ?
C9_71 H9A_71 0.9800 . ?
C9_71 H9B_71 0.9800 . ?
C9_71 H9C_71 0.9800 . ?
C6_71 C7_71 1.391(14) . ?
C6_71 H6_71 0.9500 . ?
C7_71 O10_71 1.389(13) . ?
O10_71 C11_71 1.449(10) . ?
C11_71 H11A_71 0.9800 . ?
C11_71 H11B_71 0.9800 . ?
C11_71 H11C_71 0.9800 . ?
C1_72 C2_72 1.430(15) . ?
C1_72 H1A_72 0.9900 . ?
C1_72 H1B_72 0.9900 . ?
C2_72 C3_72 1.377(15) . ?
C2_72 C7_72 1.415(15) . ?
C3_72 C4_72 1.439(16) . ?
C3_72 H3_72 0.9500 . ?
C4_72 C5_72 1.403(17) . ?
C4_72 H4_72 0.9500 . ?
C5_72 C6_72 1.412(16) . ?
C5_72 O8_72 1.412(16) . ?
O8_72 C9_72 1.456(16) . ?
C9_72 H9A_72 0.9800 . ?
C9_72 H9B_72 0.9800 . ?
C9_72 H9C_72 0.9800 . ?
C6_72 C7_72 1.367(14) . ?
C6_72 H6_72 0.9500 . ?
C7_72 O10_72 1.399(13) . ?
O10_72 C11_72 1.474(13) . ?
C11_72 H11A_72 0.9800 . ?
C11_72 H11B_72 0.9800 . ?
C11_72 H11C_72 0.9800 . ?
C_73 O_73 1.160(9) . ?
C_74 O_74 1.152(8) . ?
C_75 O_75 1.159(9) . ?
C_76 O_76 1.164(9) . ?
C_77 O_77 1.161(9) . ?
C_78 O_78 1.171(9) . ?
C_79 O_79 1.167(9) . ?
C_80 O_80 1.146(8) . ?
C_81 O_81 1.165(8) . ?
C_82 O_82 1.164(9) . ?
C_83 O_83 1.153(9) . ?
C_84 O_84 1.156(9) . ?
Cl3_85 C1_85 1.726(14) . ?
C1_85 Cl2_85 1.773(16) . ?
C1_85 Cl1_85 1.847(14) . ?
C1_85 H1_85 1.0000 . ?
Cl3_86 C1_86 1.813(18) . ?
C1_86 Cl1_86 1.792(17) . ?
C1_86 Cl2_86 1.782(17) . ?
C1_86 H1_86 1.0000 . ?
Cl3_87 C1_87 1.773(17) . ?
C1_87 Cl2_87 1.768(17) . ?
C1_87 Cl1_87 1.822(17) . ?
C1_87 H1_87 1.0000 . ?
Cl3_88 C1_88 1.770(16) . ?
C1_88 Cl1_88 1.740(15) . ?
C1_88 Cl2_88 1.763(15) . ?
C1_88 H1_88 1.0000 . ?

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
C23_1 C25_1 H25A_1 109.5 . . ?
C23_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
C23_1 C25_1 H25C_1 109.4 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
C22_1 C23_1 C25_1 109.9(16) . . ?
C22_1 C23_1 C24_1 109.6(17) . . ?
C25_1 C23_1 C24_1 111(2) . . ?
C22_1 C23_1 H23_1 108.6 . . ?
C25_1 C23_1 H23_1 108.6 . . ?
C24_1 C23_1 H23_1 108.6 . . ?
C23_1 C24_1 H24A_1 109.4 . . ?
C23_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C23_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
O21_1 C22_1 C23_1 111.1(14) . . ?
O21_1 C22_1 H22A_1 109.4 . . ?
C23_1 C22_1 H22A_1 109.4 . . ?
O21_1 C22_1 H22B_1 109.4 . . ?
C23_1 C22_1 H22B_1 109.4 . . ?
H22A_1 C22_1 H22B_1 108.0 . . ?
C11_1 O21_1 C22_1 117.1(13) . . ?
O21_1 C11_1 C12_1 123.1(13) . . ?
O21_1 C11_1 C8_1 118.0(14) . . ?
C12_1 C11_1 C8_1 118.8(13) . . ?
C11_1 C12_1 C13_1 116.9(12) . . ?
C11_1 C12_1 H12_1 121.6 . . ?
C13_1 C12_1 H12_1 121.6 . . ?
N14_1 C13_1 C12_1 125.2(12) . . ?
N14_1 C13_1 C15_1 112.7(12) . . ?
C12_1 C13_1 C15_1 122.0(13) . . ?
O16_1 C15_1 N0_12 121.9(13) . . ?
O16_1 C15_1 C13_1 119.1(13) . . ?
N0_12 C15_1 C13_1 118.5(13) . . ?
C13_1 N14_1 C9_1 119.1(12) . . ?
C10_1 C9_1 N14_1 119.1(13) . . ?
C10_1 C9_1 C8_1 120.9(13) . . ?
N14_1 C9_1 C8_1 120.0(12) . . ?
C9_1 C10_1 C6_1 119.8(13) . . ?
C9_1 C10_1 C60_1 121.3(12) . . ?
C6_1 C10_1 C60_1 118.9(12) . . ?
C7_1 C8_1 C11_1 119.9(13) . . ?
C7_1 C8_1 C9_1 120.2(13) . . ?
C11_1 C8_1 C9_1 119.9(13) . . ?
C4_1 C7_1 C8_1 116.7(13) . . ?
C4_1 C7_1 H7_1 121.7 . . ?
C8_1 C7_1 H7_1 121.7 . . ?
C7_1 C4_1 C6_1 123.6(13) . . ?
C7_1 C4_1 C3_1 119.4(13) . . ?
C6_1 C4_1 C3_1 117.0(12) . . ?
C10_1 C6_1 N6_1 119.8(13) . . ?
C10_1 C6_1 C4_1 118.9(13) . . ?
N6_1 C6_1 C4_1 121.3(12) . . ?
C1_1 N6_1 C6_1 120.2(12) . . ?
N6_1 C1_1 C2_1 121.7(12) . . ?
N6_1 C1_1 C75_1 114.7(12) . . ?
C2_1 C1_1 C75_1 123.6(13) . . ?
N1_2 C75_1 O85_1 117.4(12) . . ?
N1_2 C75_1 C1_1 121.6(12) . . ?
O85_1 C75_1 C1_1 119.3(12) . . ?
C3_1 C2_1 C1_1 119.8(13) . . ?
C3_1 C2_1 H2_1 120.1 . . ?
C1_1 C2_1 H2_1 120.1 . . ?
O31_1 C3_1 C2_1 124.0(13) . . ?
O31_1 C3_1 C4_1 116.1(13) . . ?
C2_1 C3_1 C4_1 119.9(12) . . ?
C3_1 O31_1 C32_1 114.2(11) . . ?
O31_1 C32_1 C33_1 107.8(13) . . ?
O31_1 C32_1 H32A_1 110.1 . . ?
C33_1 C32_1 H32A_1 110.1 . . ?
O31_1 C32_1 H32B_1 110.1 . . ?
C33_1 C32_1 H32B_1 110.2 . . ?
H32A_1 C32_1 H32B_1 108.5 . . ?
C35_1 C33_1 C32_1 106.0(16) . . ?
C35_1 C33_1 C34_1 115.7(17) . . ?
C32_1 C33_1 C34_1 111.6(15) . . ?
C35_1 C33_1 H33_1 107.8 . . ?
C32_1 C33_1 H33_1 107.7 . . ?
C34_1 C33_1 H33_1 107.8 . . ?
C33_1 C35_1 H35A_1 109.4 . . ?
C33_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
C33_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
N63_1 C60_1 C10_1 113.2(12) . . ?
N63_1 C60_1 H60A_1 108.9 . . ?
C10_1 C60_1 H60A_1 108.9 . . ?
N63_1 C60_1 H60B_1 108.9 . . ?
C10_1 C60_1 H60B_1 108.9 . . ?
H60A_1 C60_1 H60B_1 107.7 . . ?
N63_1 C61_1 S65_1 116.5(10) . . ?
N63_1 C61_1 H61A_1 108.2 . . ?
S65_1 C61_1 H61A_1 108.2 . . ?
N63_1 C61_1 H61B_1 108.2 . . ?
S65_1 C61_1 H61B_1 108.2 . . ?
H61A_1 C61_1 H61B_1 107.3 . . ?
N63_1 C62_1 S64_1 115.6(10) . . ?
N63_1 C62_1 H62A_1 108.4 . . ?
S64_1 C62_1 H62A_1 108.4 . . ?
N63_1 C62_1 H62B_1 108.4 . . ?
S64_1 C62_1 H62B_1 108.4 . . ?
H62A_1 C62_1 H62B_1 107.5 . . ?
C60_1 N63_1 C61_1 130.0(14) . . ?
C60_1 N63_1 C62_1 117.2(13) . . ?
C61_1 N63_1 C62_1 112.3(13) . . ?
C62_1 S64_1 Fe01_20 114.8(5) . . ?
C62_1 S64_1 Fe02_20 108.7(5) . . ?
Fe01_20 S64_1 Fe02_20 66.07(14) . . ?
C61_1 S65_1 Fe01_20 114.0(4) . . ?
C61_1 S65_1 Fe02_20 106.1(5) . . ?
Fe01_20 S65_1 Fe02_20 66.29(14) . . ?
C8_2 O14_2 C15_2 119.6(12) . . ?
C10_2 N11_2 C6_2 120.1(11) . . ?
C15_2 C16_2 C18_2 108.1(15) . . ?
C15_2 C16_2 C17_2 111.5(14) . . ?
C18_2 C16_2 C17_2 111.5(15) . . ?
C15_2 C16_2 H16_2 108.6 . . ?
C18_2 C16_2 H16_2 108.6 . . ?
C17_2 C16_2 H16_2 108.6 . . ?
C2_2 N7_2 C6_2 120.1(11) . . ?
C75_1 N1_2 C2_2 136.4(12) . . ?
C75_1 N1_2 H1_2 111.8 . . ?
C2_2 N1_2 H1_2 111.8 . . ?
N11_2 C10_2 C9_2 123.5(11) . . ?
N11_2 C10_2 C12_2 115.3(11) . . ?
C9_2 C10_2 C12_2 121.1(12) . . ?
C3_2 C4_2 C5_2 117.5(12) . . ?
C3_2 C4_2 H4_2 121.2 . . ?
C5_2 C4_2 H4_2 121.2 . . ?
C8_2 C5_2 C6_2 119.9(11) . . ?
C8_2 C5_2 C4_2 121.3(12) . . ?
C6_2 C5_2 C4_2 118.8(11) . . ?
C4_2 C3_2 C2_2 119.4(12) . . ?
C4_2 C3_2 H3_2 120.3 . . ?
C2_2 C3_2 H3_2 120.3 . . ?
N7_2 C6_2 N11_2 117.1(12) . . ?
N7_2 C6_2 C5_2 122.9(11) . . ?
N11_2 C6_2 C5_2 120.0(11) . . ?
O13_2 C12_2 N1_3 120.4(11) . . ?
O13_2 C12_2 C10_2 124.0(12) . . ?
N1_3 C12_2 C10_2 115.5(11) . . ?
N7_2 C2_2 N1_2 115.9(13) . . ?
N7_2 C2_2 C3_2 121.3(11) . . ?
N1_2 C2_2 C3_2 122.8(12) . . ?
O14_2 C8_2 C5_2 119.6(13) . . ?
O14_2 C8_2 C9_2 120.1(12) . . ?
C5_2 C8_2 C9_2 120.2(12) . . ?
C16_2 C18_2 H18A_2 109.5 . . ?
C16_2 C18_2 H18B_2 109.5 . . ?
H18A_2 C18_2 H18B_2 109.5 . . ?
C16_2 C18_2 H18C_2 109.5 . . ?
H18A_2 C18_2 H18C_2 109.5 . . ?
H18B_2 C18_2 H18C_2 109.5 . . ?
O14_2 C15_2 C16_2 109.6(14) . . ?
O14_2 C15_2 H15A_2 109.7 . . ?
C16_2 C15_2 H15A_2 109.7 . . ?
O14_2 C15_2 H15B_2 109.7 . . ?
C16_2 C15_2 H15B_2 109.7 . . ?
H15A_2 C15_2 H15B_2 108.2 . . ?
C10_2 C9_2 C8_2 116.2(11) . . ?
C10_2 C9_2 H9_2 121.9 . . ?
C8_2 C9_2 H9_2 121.9 . . ?
C16_2 C17_2 H17A_2 109.5 . . ?
C16_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
C16_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?
C8_3 O14_3 C15_3 118.4(13) . . ?
C10_3 N11_3 C6_3 118.5(11) . . ?
C18_3 C16_3 C15_3 112(2) . . ?
C18_3 C16_3 C17_3 110.9(17) . . ?
C15_3 C16_3 C17_3 106.2(16) . . ?
C18_3 C16_3 H16_3 109.1 . . ?
C15_3 C16_3 H16_3 109.1 . . ?
C17_3 C16_3 H16_3 109.0 . . ?
C2_3 N7_3 C6_3 123.5(11) . . ?
C2_3 N1_3 C12_2 133.8(11) . . ?
C2_3 N1_3 H1_3 113.1 . . ?
C12_2 N1_3 H1_3 113.1 . . ?
N11_3 C10_3 C9_3 123.4(11) . . ?
N11_3 C10_3 C12_3 112.6(11) . . ?
C9_3 C10_3 C12_3 124.1(12) . . ?
C5_3 C4_3 C3_3 121.2(12) . . ?
C5_3 C4_3 H4_3 119.4 . . ?
C3_3 C4_3 H4_3 119.4 . . ?
C4_3 C5_3 C6_3 117.1(12) . . ?
C4_3 C5_3 C8_3 120.3(13) . . ?
C6_3 C5_3 C8_3 122.6(12) . . ?
C2_3 C3_3 C4_3 119.0(12) . . ?
C2_3 C3_3 H3_3 120.5 . . ?
C4_3 C3_3 H3_3 120.5 . . ?
N7_3 C6_3 N11_3 119.3(13) . . ?
N7_3 C6_3 C5_3 121.0(11) . . ?
N11_3 C6_3 C5_3 119.7(11) . . ?
O13_3 C12_3 N1_4 120.7(12) . . ?
O13_3 C12_3 C10_3 121.2(13) . . ?
N1_4 C12_3 C10_3 117.3(12) . . ?
N1_3 C2_3 N7_3 115.2(12) . . ?
N1_3 C2_3 C3_3 126.7(12) . . ?
N7_3 C2_3 C3_3 118.1(11) . . ?
O14_3 C8_3 C9_3 127.5(13) . . ?
O14_3 C8_3 C5_3 117.7(13) . . ?
C9_3 C8_3 C5_3 114.8(12) . . ?
C16_3 C18_3 H18A_3 109.5 . . ?
C16_3 C18_3 H18B_3 109.5 . . ?
H18A_3 C18_3 H18B_3 109.5 . . ?
C16_3 C18_3 H18C_3 109.5 . . ?
H18A_3 C18_3 H18C_3 109.5 . . ?
H18B_3 C18_3 H18C_3 109.5 . . ?
O14_3 C15_3 C16_3 102.2(13) . . ?
O14_3 C15_3 H15A_3 111.3 . . ?
C16_3 C15_3 H15A_3 111.3 . . ?
O14_3 C15_3 H15B_3 111.3 . . ?
C16_3 C15_3 H15B_3 111.3 . . ?
H15A_3 C15_3 H15B_3 109.2 . . ?
C10_3 C9_3 C8_3 121.1(12) . . ?
C10_3 C9_3 H9_3 119.4 . . ?
C8_3 C9_3 H9_3 119.4 . . ?
C16_3 C17_3 H17A_3 109.5 . . ?
C16_3 C17_3 H17B_3 109.5 . . ?
H17A_3 C17_3 H17B_3 109.5 . . ?
C16_3 C17_3 H17C_3 109.4 . . ?
H17A_3 C17_3 H17C_3 109.5 . . ?
H17B_3 C17_3 H17C_3 109.5 . . ?
C6_4 N8_4 C_7 132.6(14) . . ?
C6_4 N8_4 H8_4 113.7 . . ?
C_7 N8_4 H8_4 113.7 . . ?
C6_4 N7_4 C2_4 126.1(15) . . ?
C2_4 N1_4 C12_3 134.7(13) . . ?
C2_4 N1_4 H1_4 112.7 . . ?
C12_3 N1_4 H1_4 112.7 . . ?
C4_4 C3_4 C2_4 116.7(15) . . ?
C4_4 C3_4 H3_4 121.6 . . ?
C2_4 C3_4 H3_4 121.6 . . ?
C6_4 C5_4 C4_4 118.7(15) . . ?
C6_4 C5_4 H5_4 120.6 . . ?
C4_4 C5_4 H5_4 120.6 . . ?
N7_4 C6_4 N8_4 117.4(17) . . ?
N7_4 C6_4 C5_4 118.8(15) . . ?
N8_4 C6_4 C5_4 123.7(15) . . ?
N1_4 C2_4 N7_4 116.8(16) . . ?
N1_4 C2_4 C3_4 123.7(15) . . ?
N7_4 C2_4 C3_4 119.5(14) . . ?
C3_4 C4_4 C5_4 120.1(16) . . ?
C3_4 C4_4 H4_4 120.0 . . ?
C5_4 C4_4 H4_4 120.0 . . ?
O_51 N_5 O_52 114.7(15) . . ?
O_51 N_5 C2_5 127.1(15) . . ?
O_52 N_5 C2_5 118.1(14) . . ?
N_5 C2_5 C3_5 119.0(15) . . ?
N_5 C2_5 C7_5 120.1(15) . . ?
C3_5 C2_5 C7_5 120.8(14) . . ?
C4_5 C3_5 C2_5 119.7(15) . . ?
C4_5 C3_5 H3_5 120.2 . . ?
C2_5 C3_5 H3_5 120.2 . . ?
C3_5 C4_5 C5_5 122.3(16) . . ?
C3_5 C4_5 H4_5 118.8 . . ?
C5_5 C4_5 H4_5 118.9 . . ?
C6_5 C5_5 C4_5 117.3(15) . . ?
C6_5 C5_5 H5_5 121.3 . . ?
C4_5 C5_5 H5_5 121.3 . . ?
C5_5 C6_5 C7_5 123.9(15) . . ?
C5_5 C6_5 C8_5 118.5(16) . . ?
C7_5 C6_5 C8_5 117.5(15) . . ?
N11_5 C7_5 C6_5 121.7(15) . . ?
N11_5 C7_5 C2_5 122.3(15) . . ?
C6_5 C7_5 C2_5 115.9(14) . . ?
OB_5 C8_5 C6_5 119.1(16) . . ?
OB_5 C8_5 C9_5 122.3(15) . . ?
C6_5 C8_5 C9_5 118.4(15) . . ?
C10_5 C9_5 C8_5 119.7(15) . . ?
C10_5 C9_5 H9_5 120.1 . . ?
C8_5 C9_5 H9_5 120.1 . . ?
N11_5 C10_5 C9_5 120.3(14) . . ?
N11_5 C10_5 C_5 119.8(14) . . ?
C9_5 C10_5 C_5 119.9(15) . . ?
C10_5 N11_5 C7_5 122.2(14) . . ?
O_5 C_5 N_6 123.6(14) . . ?
O_5 C_5 C10_5 118.8(15) . . ?
N_6 C_5 C10_5 117.6(14) . . ?
C8_5 OB_5 CG_5 113.4(15) . . ?
OB_5 CG_5 CD_5 104.5(16) . . ?
OB_5 CG_5 HG1_5 110.8 . . ?
CD_5 CG_5 HG1_5 110.8 . . ?
OB_5 CG_5 HG2_5 110.8 . . ?
CD_5 CG_5 HG2_5 110.8 . . ?
HG1_5 CG_5 HG2_5 108.9 . . ?
CE2_5 CD_5 CG_5 111.9(19) . . ?
CE2_5 CD_5 CE1_5 114(2) . . ?
CG_5 CD_5 CE1_5 111(2) . . ?
CE2_5 CD_5 HD_5 106.4 . . ?
CG_5 CD_5 HD_5 106.4 . . ?
CE1_5 CD_5 HD_5 106.4 . . ?
CD_5 CE1_5 HE1A_5 109.5 . . ?
CD_5 CE1_5 HE1B_5 109.5 . . ?
HE1A_5 CE1_5 HE1B_5 109.5 . . ?
CD_5 CE1_5 HE1C_5 109.5 . . ?
HE1A_5 CE1_5 HE1C_5 109.5 . . ?
HE1B_5 CE1_5 HE1C_5 109.5 . . ?
CD_5 CE2_5 HE2A_5 109.5 . . ?
CD_5 CE2_5 HE2B_5 109.5 . . ?
HE2A_5 CE2_5 HE2B_5 109.5 . . ?
CD_5 CE2_5 HE2C_5 109.5 . . ?
HE2A_5 CE2_5 HE2C_5 109.5 . . ?
HE2B_5 CE2_5 HE2C_5 109.5 . . ?
C_5 N_6 C2_6 132.5(14) . . ?
C_5 N_6 H0_6 113.8 . . ?
C2_6 N_6 H0_6 113.8 . . ?
C3_6 C2_6 N_6 119.6(16) . . ?
C3_6 C2_6 C7_6 123.1(16) . . ?
N_6 C2_6 C7_6 117.2(16) . . ?
C2_6 C3_6 C4_6 118.6(18) . . ?
C2_6 C3_6 H3_6 120.7 . . ?
C4_6 C3_6 H3_6 120.7 . . ?
C5_6 C4_6 C3_6 118.0(19) . . ?
C5_6 C4_6 H4_6 121.0 . . ?
C3_6 C4_6 H4_6 121.0 . . ?
C4_6 C5_6 C6_6 125.1(19) . . ?
C4_6 C5_6 H5_6 117.4 . . ?
C6_6 C5_6 H5_6 117.5 . . ?
C5_6 C6_6 C8_6 121.4(18) . . ?
C5_6 C6_6 C7_6 117.1(16) . . ?
C8_6 C6_6 C7_6 121.5(17) . . ?
N11_6 C7_6 C6_6 118.9(16) . . ?
N11_6 C7_6 C2_6 123.1(17) . . ?
C6_6 C7_6 C2_6 118.0(16) . . ?
C6_6 C8_6 C9_6 120.1(16) . . ?
C6_6 C8_6 OB_6 117.8(18) . . ?
C9_6 C8_6 OB_6 122.1(17) . . ?
C8_6 C9_6 C10_6 114.8(16) . . ?
C8_6 C9_6 H9_6 122.6 . . ?
C10_6 C9_6 H9_6 122.6 . . ?
N11_6 C10_6 C9_6 125.0(15) . . ?
N11_6 C10_6 C_6 116.8(15) . . ?
C9_6 C10_6 C_6 118.1(16) . . ?
C10_6 N11_6 C7_6 119.5(15) . . ?
O_6 C_6 N_7 126.3(15) . . ?
O_6 C_6 C10_6 116.8(16) . . ?
N_7 C_6 C10_6 116.5(14) . . ?
C8_6 OB_6 CG_6 105.7(16) . . ?
OB_6 CG_6 CD_6 109(2) . . ?
OB_6 CG_6 HG1_6 109.8 . . ?
CD_6 CG_6 HG1_6 109.7 . . ?
OB_6 CG_6 HG2_6 109.8 . . ?
CD_6 CG_6 HG2_6 109.8 . . ?
HG1_6 CG_6 HG2_6 108.2 . . ?
CE2_6 CD_6 CG_6 110(2) . . ?
CE2_6 CD_6 CE1_6 120(3) . . ?
CG_6 CD_6 CE1_6 106(2) . . ?
CE2_6 CD_6 HD_6 106.5 . . ?
CG_6 CD_6 HD_6 106.5 . . ?
CE1_6 CD_6 HD_6 106.5 . . ?
CD_6 CE1_6 HE1A_6 109.5 . . ?
CD_6 CE1_6 HE1B_6 109.5 . . ?
HE1A_6 CE1_6 HE1B_6 109.5 . . ?
CD_6 CE1_6 HE1C_6 109.4 . . ?
HE1A_6 CE1_6 HE1C_6 109.5 . . ?
HE1B_6 CE1_6 HE1C_6 109.5 . . ?
CD_6 CE2_6 HE2A_6 109.5 . . ?
CD_6 CE2_6 HE2B_6 109.5 . . ?
HE2A_6 CE2_6 HE2B_6 109.5 . . ?
CD_6 CE2_6 HE2C_6 109.5 . . ?
HE2A_6 CE2_6 HE2C_6 109.5 . . ?
HE2B_6 CE2_6 HE2C_6 109.5 . . ?
C_6 N_7 C2_7 129.2(14) . . ?
C_6 N_7 H0_7 115.4 . . ?
C2_7 N_7 H0_7 115.4 . . ?
N_7 C2_7 C7_7 120.4(17) . . ?
N_7 C2_7 C3_7 123.0(17) . . ?
C7_7 C2_7 C3_7 116.4(16) . . ?
C2_7 C3_7 C4_7 122.7(18) . . ?
C2_7 C3_7 H3_7 118.7 . . ?
C4_7 C3_7 H3_7 118.7 . . ?
C5_7 C4_7 C3_7 121.3(19) . . ?
C5_7 C4_7 H4_7 119.3 . . ?
C3_7 C4_7 H4_7 119.3 . . ?
C4_7 C5_7 C6_7 116.7(17) . . ?
C4_7 C5_7 H5_7 121.6 . . ?
C6_7 C5_7 H5_7 121.6 . . ?
C7_7 C6_7 C8_7 117.8(16) . . ?
C7_7 C6_7 C5_7 120.5(16) . . ?
C8_7 C6_7 C5_7 121.7(17) . . ?
N11_7 C7_7 C2_7 120.2(17) . . ?
N11_7 C7_7 C6_7 117.6(15) . . ?
C2_7 C7_7 C6_7 122.2(16) . . ?
OB_7 C8_7 C6_7 116.1(17) . . ?
OB_7 C8_7 C9_7 120.5(16) . . ?
C6_7 C8_7 C9_7 123.4(16) . . ?
C8_7 C9_7 C10_7 115.5(15) . . ?
C8_7 C9_7 H9_7 122.2 . . ?
C10_7 C9_7 H9_7 122.2 . . ?
N11_7 C10_7 C9_7 119.0(14) . . ?
N11_7 C10_7 C_7 119.4(15) . . ?
C9_7 C10_7 C_7 121.6(15) . . ?
C10_7 N11_7 C7_7 126.5(15) . . ?
O_7 C_7 N8_4 119.6(14) . . ?
O_7 C_7 C10_7 120.3(15) . . ?
N8_4 C_7 C10_7 118.2(14) . . ?
C8_7 OB_7 CG_7 114.9(16) . . ?
OB_7 CG_7 CD_7 101.2(16) . . ?
OB_7 CG_7 HG1_7 111.6 . . ?
CD_7 CG_7 HG1_7 111.6 . . ?
OB_7 CG_7 HG2_7 111.5 . . ?
CD_7 CG_7 HG2_7 111.5 . . ?
HG1_7 CG_7 HG2_7 109.3 . . ?
CE2_7 CD_7 CE1_7 111(2) . . ?
CE2_7 CD_7 CG_7 107.4(18) . . ?
CE1_7 CD_7 CG_7 107.3(19) . . ?
CE2_7 CD_7 HD_7 110.3 . . ?
CE1_7 CD_7 HD_7 110.4 . . ?
CG_7 CD_7 HD_7 110.3 . . ?
CD_7 CE1_7 HE1A_7 109.5 . . ?
CD_7 CE1_7 HE1B_7 109.5 . . ?
HE1A_7 CE1_7 HE1B_7 109.5 . . ?
CD_7 CE1_7 HE1C_7 109.5 . . ?
HE1A_7 CE1_7 HE1C_7 109.5 . . ?
HE1B_7 CE1_7 HE1C_7 109.5 . . ?
CD_7 CE2_7 HE2A_7 109.5 . . ?
CD_7 CE2_7 HE2B_7 109.5 . . ?
HE2A_7 CE2_7 HE2B_7 109.5 . . ?
CD_7 CE2_7 HE2C_7 109.4 . . ?
HE2A_7 CE2_7 HE2C_7 109.5 . . ?
HE2B_7 CE2_7 HE2C_7 109.5 . . ?
C23_12 C25_12 H25A_12 109.5 . . ?
C23_12 C25_12 H25B_12 109.5 . . ?
H25A_12 C25_12 H25B_12 109.5 . . ?
C23_12 C25_12 H25C_12 109.5 . . ?
H25A_12 C25_12 H25C_12 109.5 . . ?
H25B_12 C25_12 H25C_12 109.5 . . ?
C24_12 C23_12 C22_12 107.1(16) . . ?
C24_12 C23_12 C25_12 105(2) . . ?
C22_12 C23_12 C25_12 107.8(17) . . ?
C24_12 C23_12 H23_12 112.1 . . ?
C22_12 C23_12 H23_12 112.1 . . ?
C25_12 C23_12 H23_12 112.1 . . ?
C23_12 C24_12 H24A_12 109.5 . . ?
C23_12 C24_12 H24B_12 109.5 . . ?
H24A_12 C24_12 H24B_12 109.5 . . ?
C23_12 C24_12 H24C_12 109.5 . . ?
H24A_12 C24_12 H24C_12 109.5 . . ?
H24B_12 C24_12 H24C_12 109.5 . . ?
O21_12 C22_12 C23_12 104.2(12) . . ?
O21_12 C22_12 H22A_12 110.9 . . ?
C23_12 C22_12 H22A_12 110.9 . . ?
O21_12 C22_12 H22B_12 110.9 . . ?
C23_12 C22_12 H22B_12 110.9 . . ?
H22A_12 C22_12 H22B_12 108.9 . . ?
C11_12 O21_12 C22_12 116.3(11) . . ?
O21_12 C11_12 C12_12 125.3(12) . . ?
O21_12 C11_12 C8_12 115.2(13) . . ?
C12_12 C11_12 C8_12 119.5(12) . . ?
C11_12 C12_12 C13_12 118.1(12) . . ?
C11_12 C12_12 H12_12 120.9 . . ?
C13_12 C12_12 H12_12 120.9 . . ?
N14_12 C13_12 C15_12 117.4(13) . . ?
N14_12 C13_12 C12_12 123.3(12) . . ?
C15_12 C13_12 C12_12 119.1(13) . . ?
O16_12 C15_12 C13_12 115.7(14) . . ?
O16_12 C15_12 N0_13 116.8(14) . . ?
C13_12 C15_12 N0_13 127.4(13) . . ?
C13_12 N14_12 C9_12 119.2(12) . . ?
N14_12 C9_12 C10_12 120.3(13) . . ?
N14_12 C9_12 C8_12 122.3(12) . . ?
C10_12 C9_12 C8_12 117.3(12) . . ?
C6_12 C10_12 C9_12 124.0(13) . . ?
C6_12 C10_12 H10_12 118.0 . . ?
C9_12 C10_12 H10_12 118.0 . . ?
C11_12 C8_12 C7_12 123.9(13) . . ?
C11_12 C8_12 C9_12 117.5(12) . . ?
C7_12 C8_12 C9_12 118.6(12) . . ?
C4_12 C7_12 C8_12 122.5(13) . . ?
C4_12 C7_12 H7_12 118.8 . . ?
C8_12 C7_12 H7_12 118.8 . . ?
C7_12 C4_12 C3_12 124.3(14) . . ?
C7_12 C4_12 C6_12 119.3(13) . . ?
C3_12 C4_12 C6_12 116.2(12) . . ?
N6_12 C6_12 C10_12 119.2(13) . . ?
N6_12 C6_12 C4_12 122.7(13) . . ?
C10_12 C6_12 C4_12 118.1(12) . . ?
C1_12 N6_12 C6_12 120.1(12) . . ?
N6_12 C1_12 N0_12 114.2(14) . . ?
N6_12 C1_12 C2_12 121.3(12) . . ?
N0_12 C1_12 C2_12 124.5(13) . . ?
C1_12 N0_12 C15_1 136.5(12) . . ?
C1_12 N0_12 H0_12 111.7 . . ?
C15_1 N0_12 H0_12 111.7 . . ?
C3_12 C2_12 C1_12 118.4(12) . . ?
C3_12 C2_12 H2_12 120.8 . . ?
C1_12 C2_12 H2_12 120.8 . . ?
O31_12 C3_12 C2_12 124.3(13) . . ?
O31_12 C3_12 C4_12 114.6(13) . . ?
C2_12 C3_12 C4_12 121.1(13) . . ?
C3_12 O31_12 C32_12 118.8(11) . . ?
O31_12 C32_12 C33_12 98.5(11) . . ?
O31_12 C32_12 H32A_12 112.1 . . ?
C33_12 C32_12 H32A_12 112.1 . . ?
O31_12 C32_12 H32B_12 112.1 . . ?
C33_12 C32_12 H32B_12 112.1 . . ?
H32A_12 C32_12 H32B_12 109.7 . . ?
C34_12 C33_12 C35_12 115.0(17) . . ?
C34_12 C33_12 C32_12 101.5(15) . . ?
C35_12 C33_12 C32_12 95.7(13) . . ?
C34_12 C33_12 H33_12 114.1 . . ?
C35_12 C33_12 H33_12 114.1 . . ?
C32_12 C33_12 H33_12 114.2 . . ?
C33_12 C35_12 H35A_12 109.5 . . ?
C33_12 C35_12 H35B_12 109.5 . . ?
H35A_12 C35_12 H35B_12 109.5 . . ?
C33_12 C35_12 H35C_12 109.5 . . ?
H35A_12 C35_12 H35C_12 109.5 . . ?
H35B_12 C35_12 H35C_12 109.5 . . ?
C33_12 C34_12 H34A_12 109.5 . . ?
C33_12 C34_12 H34B_12 109.5 . . ?
H34A_12 C34_12 H34B_12 109.5 . . ?
C33_12 C34_12 H34C_12 109.5 . . ?
H34A_12 C34_12 H34C_12 109.5 . . ?
H34B_12 C34_12 H34C_12 109.5 . . ?
C23_13 C25_13 H25A_13 109.5 . . ?
C23_13 C25_13 H25B_13 109.5 . . ?
H25A_13 C25_13 H25B_13 109.5 . . ?
C23_13 C25_13 H25C_13 109.4 . . ?
H25A_13 C25_13 H25C_13 109.5 . . ?
H25B_13 C25_13 H25C_13 109.5 . . ?
C24_13 C23_13 C25_13 112.1(13) . . ?
C24_13 C23_13 C22_13 110.1(11) . . ?
C25_13 C23_13 C22_13 114.7(11) . . ?
C24_13 C23_13 H23_13 106.4 . . ?
C25_13 C23_13 H23_13 106.4 . . ?
C22_13 C23_13 H23_13 106.5 . . ?
C23_13 C24_13 H24A_13 109.5 . . ?
C23_13 C24_13 H24B_13 109.5 . . ?
H24A_13 C24_13 H24B_13 109.5 . . ?
C23_13 C24_13 H24C_13 109.5 . . ?
H24A_13 C24_13 H24C_13 109.5 . . ?
H24B_13 C24_13 H24C_13 109.5 . . ?
O21_13 C22_13 C23_13 112.1(11) . . ?
O21_13 C22_13 H22A_13 109.2 . . ?
C23_13 C22_13 H22A_13 109.2 . . ?
O21_13 C22_13 H22B_13 109.2 . . ?
C23_13 C22_13 H22B_13 109.2 . . ?
H22A_13 C22_13 H22B_13 107.9 . . ?
C11_13 O21_13 C22_13 121.0(10) . . ?
O21_13 C11_13 C8_13 118.5(11) . . ?
O21_13 C11_13 C12_13 123.2(11) . . ?
C8_13 C11_13 C12_13 118.3(11) . . ?
C11_13 C12_13 C13_13 116.2(11) . . ?
C11_13 C12_13 H12_13 121.9 . . ?
C13_13 C12_13 H12_13 121.9 . . ?
N14_13 C13_13 C12_13 125.0(11) . . ?
N14_13 C13_13 C15_13 117.6(12) . . ?
C12_13 C13_13 C15_13 117.4(11) . . ?
O16_13 C15_13 N0_14 126.6(13) . . ?
O16_13 C15_13 C13_13 121.2(13) . . ?
N0_14 C15_13 C13_13 112.2(11) . . ?
C13_13 N14_13 C9_13 119.8(11) . . ?
C10_13 C9_13 N14_13 120.3(11) . . ?
C10_13 C9_13 C8_13 121.8(11) . . ?
N14_13 C9_13 C8_13 117.9(11) . . ?
C9_13 C10_13 C6_13 119.6(11) . . ?
C9_13 C10_13 H10_13 120.2 . . ?
C6_13 C10_13 H10_13 120.2 . . ?
C11_13 C8_13 C9_13 122.7(12) . . ?
C11_13 C8_13 C7_13 118.8(11) . . ?
C9_13 C8_13 C7_13 118.5(11) . . ?
C4_13 C7_13 C8_13 119.4(11) . . ?
C4_13 C7_13 H7_13 120.3 . . ?
C8_13 C7_13 H7_13 120.3 . . ?
C7_13 C4_13 C6_13 121.5(11) . . ?
C7_13 C4_13 C3_13 124.2(12) . . ?
C6_13 C4_13 C3_13 114.2(11) . . ?
N6_13 C6_13 C10_13 116.4(11) . . ?
N6_13 C6_13 C4_13 124.4(11) . . ?
C10_13 C6_13 C4_13 119.2(11) . . ?
C1_13 N6_13 C6_13 116.9(11) . . ?
N6_13 C1_13 N0_13 112.9(12) . . ?
N6_13 C1_13 C2_13 125.4(13) . . ?
N0_13 C1_13 C2_13 121.8(13) . . ?
C1_13 N0_13 C15_12 124.9(13) . . ?
C1_13 N0_13 C1_71 117.7(12) . . ?
C15_12 N0_13 C1_71 117.4(12) . . ?
C3_13 C2_13 C1_13 119.0(13) . . ?
C3_13 C2_13 H2_13 120.5 . . ?
C1_13 C2_13 H2_13 120.5 . . ?
C2_13 C3_13 O31_13 127.5(12) . . ?
C2_13 C3_13 C4_13 120.1(11) . . ?
O31_13 C3_13 C4_13 112.4(11) . . ?
C3_13 O31_13 C32_13 115.6(10) . . ?
O31_13 C32_13 C33_13 105.1(10) . . ?
O31_13 C32_13 H32A_13 110.7 . . ?
C33_13 C32_13 H32A_13 110.7 . . ?
O31_13 C32_13 H32B_13 110.7 . . ?
C33_13 C32_13 H32B_13 110.7 . . ?
H32A_13 C32_13 H32B_13 108.8 . . ?
C32_13 C33_13 C34_13 104.0(14) . . ?
C32_13 C33_13 C35_13 105.5(11) . . ?
C34_13 C33_13 C35_13 110.6(16) . . ?
C32_13 C33_13 H33_13 112.1 . . ?
C34_13 C33_13 H33_13 112.1 . . ?
C35_13 C33_13 H33_13 112.1 . . ?
C33_13 C35_13 H35A_13 109.5 . . ?
C33_13 C35_13 H35B_13 109.5 . . ?
H35A_13 C35_13 H35B_13 109.5 . . ?
C33_13 C35_13 H35C_13 109.5 . . ?
H35A_13 C35_13 H35C_13 109.5 . . ?
H35B_13 C35_13 H35C_13 109.5 . . ?
C33_13 C34_13 H34A_13 109.5 . . ?
C33_13 C34_13 H34B_13 109.5 . . ?
H34A_13 C34_13 H34B_13 109.5 . . ?
C33_13 C34_13 H34C_13 109.5 . . ?
H34A_13 C34_13 H34C_13 109.5 . . ?
H34B_13 C34_13 H34C_13 109.5 . . ?
C23_14 C25_14 H25A_14 109.5 . . ?
C23_14 C25_14 H25B_14 109.5 . . ?
H25A_14 C25_14 H25B_14 109.5 . . ?
C23_14 C25_14 H25C_14 109.5 . . ?
H25A_14 C25_14 H25C_14 109.5 . . ?
H25B_14 C25_14 H25C_14 109.5 . . ?
C25_14 C23_14 C24_14 110.3(12) . . ?
C25_14 C23_14 C22_14 112.4(12) . . ?
C24_14 C23_14 C22_14 108.1(11) . . ?
C25_14 C23_14 H23_14 108.7 . . ?
C24_14 C23_14 H23_14 108.6 . . ?
C22_14 C23_14 H23_14 108.7 . . ?
C23_14 C24_14 H24A_14 109.5 . . ?
C23_14 C24_14 H24B_14 109.5 . . ?
H24A_14 C24_14 H24B_14 109.5 . . ?
C23_14 C24_14 H24C_14 109.5 . . ?
H24A_14 C24_14 H24C_14 109.5 . . ?
H24B_14 C24_14 H24C_14 109.5 . . ?
O21_14 C22_14 C23_14 102.6(9) . . ?
O21_14 C22_14 H22A_14 111.2 . . ?
C23_14 C22_14 H22A_14 111.2 . . ?
O21_14 C22_14 H22B_14 111.2 . . ?
C23_14 C22_14 H22B_14 111.2 . . ?
H22A_14 C22_14 H22B_14 109.1 . . ?
C11_14 O21_14 C22_14 116.0(9) . . ?
O21_14 C11_14 C12_14 125.9(11) . . ?
O21_14 C11_14 C8_14 115.3(11) . . ?
C12_14 C11_14 C8_14 118.8(11) . . ?
C11_14 C12_14 C13_14 117.4(11) . . ?
C11_14 C12_14 H12_14 121.3 . . ?
C13_14 C12_14 H12_14 121.3 . . ?
N14_14 C13_14 C15_14 115.5(11) . . ?
N14_14 C13_14 C12_14 125.6(11) . . ?
C15_14 C13_14 C12_14 118.7(11) . . ?
O16_14 C15_14 N0_15 122.5(11) . . ?
O16_14 C15_14 C13_14 116.5(12) . . ?
N0_15 C15_14 C13_14 120.7(12) . . ?
C13_14 N14_14 C9_14 116.9(10) . . ?
N14_14 C9_14 C10_14 118.9(12) . . ?
N14_14 C9_14 C8_14 123.3(11) . . ?
C10_14 C9_14 C8_14 117.8(11) . . ?
C6_14 C10_14 C9_14 120.2(11) . . ?
C6_14 C10_14 H10_14 119.9 . . ?
C9_14 C10_14 H10_14 119.9 . . ?
C7_14 C8_14 C9_14 120.5(10) . . ?
C7_14 C8_14 C11_14 121.6(11) . . ?
C9_14 C8_14 C11_14 117.8(11) . . ?
C4_14 C7_14 C8_14 121.1(11) . . ?
C4_14 C7_14 H7_14 119.5 . . ?
C8_14 C7_14 H7_14 119.5 . . ?
C7_14 C4_14 C3_14 123.7(12) . . ?
C7_14 C4_14 C6_14 118.6(11) . . ?
C3_14 C4_14 C6_14 117.7(11) . . ?
C10_14 C6_14 N6_14 116.0(11) . . ?
C10_14 C6_14 C4_14 121.7(11) . . ?
N6_14 C6_14 C4_14 122.4(11) . . ?
C1_14 N6_14 C6_14 117.5(11) . . ?
N6_14 C1_14 N0_14 116.9(13) . . ?
N6_14 C1_14 C2_14 122.8(11) . . ?
N0_14 C1_14 C2_14 120.3(12) . . ?
C15_13 N0_14 C1_14 129.8(12) . . ?
C15_13 N0_14 H0_14 115.1 . . ?
C1_14 N0_14 H0_14 115.1 . . ?
C3_14 C2_14 C1_14 119.0(12) . . ?
C3_14 C2_14 H2_14 120.5 . . ?
C1_14 C2_14 H2_14 120.5 . . ?
O31_14 C3_14 C2_14 126.2(12) . . ?
O31_14 C3_14 C4_14 113.3(11) . . ?
C2_14 C3_14 C4_14 120.5(11) . . ?
C3_14 O31_14 C32_14 118.2(9) . . ?
O31_14 C32_14 C33_14 109.9(10) . . ?
O31_14 C32_14 H32A_14 109.7 . . ?
C33_14 C32_14 H32A_14 109.7 . . ?
O31_14 C32_14 H32B_14 109.7 . . ?
C33_14 C32_14 H32B_14 109.7 . . ?
H32A_14 C32_14 H32B_14 108.2 . . ?
C34_14 C33_14 C35_14 112.6(14) . . ?
C34_14 C33_14 C32_14 110.0(13) . . ?
C35_14 C33_14 C32_14 106.8(13) . . ?
C34_14 C33_14 H33_14 109.1 . . ?
C35_14 C33_14 H33_14 109.1 . . ?
C32_14 C33_14 H33_14 109.1 . . ?
C33_14 C35_14 H35A_14 109.5 . . ?
C33_14 C35_14 H35B_14 109.5 . . ?
H35A_14 C35_14 H35B_14 109.5 . . ?
C33_14 C35_14 H35C_14 109.5 . . ?
H35A_14 C35_14 H35C_14 109.5 . . ?
H35B_14 C35_14 H35C_14 109.5 . . ?
C33_14 C34_14 H34A_14 109.5 . . ?
C33_14 C34_14 H34B_14 109.5 . . ?
H34A_14 C34_14 H34B_14 109.5 . . ?
C33_14 C34_14 H34C_14 109.5 . . ?
H34A_14 C34_14 H34C_14 109.5 . . ?
H34B_14 C34_14 H34C_14 109.5 . . ?
C23_15 C25_15 H25A_15 109.5 . . ?
C23_15 C25_15 H25B_15 109.5 . . ?
H25A_15 C25_15 H25B_15 109.5 . . ?
C23_15 C25_15 H25C_15 109.5 . . ?
H25A_15 C25_15 H25C_15 109.5 . . ?
H25B_15 C25_15 H25C_15 109.5 . . ?
C24_15 C23_15 C22_15 102.8(15) . . ?
C24_15 C23_15 C25_15 103.5(17) . . ?
C22_15 C23_15 C25_15 96.8(14) . . ?
C24_15 C23_15 H23_15 116.9 . . ?
C22_15 C23_15 H23_15 116.9 . . ?
C25_15 C23_15 H23_15 116.9 . . ?
C23_15 C24_15 H24A_15 109.5 . . ?
C23_15 C24_15 H24B_15 109.5 . . ?
H24A_15 C24_15 H24B_15 109.5 . . ?
C23_15 C24_15 H24C_15 109.5 . . ?
H24A_15 C24_15 H24C_15 109.5 . . ?
H24B_15 C24_15 H24C_15 109.5 . . ?
O21_15 C22_15 C23_15 106.7(13) . . ?
O21_15 C22_15 H22A_15 110.4 . . ?
C23_15 C22_15 H22A_15 110.4 . . ?
O21_15 C22_15 H22B_15 110.4 . . ?
C23_15 C22_15 H22B_15 110.4 . . ?
H22A_15 C22_15 H22B_15 108.6 . . ?
C11_15 O21_15 C22_15 120.1(13) . . ?
C12_15 C11_15 O21_15 125.1(14) . . ?
C12_15 C11_15 C8_15 120.3(13) . . ?
O21_15 C11_15 C8_15 114.6(13) . . ?
C11_15 C12_15 C13_15 120.8(14) . . ?
C11_15 C12_15 H12_15 119.6 . . ?
C13_15 C12_15 H12_15 119.6 . . ?
N14_15 C13_15 C12_15 123.8(14) . . ?
N14_15 C13_15 C15_15 120.3(14) . . ?
C12_15 C13_15 C15_15 116.0(14) . . ?
O16_15 C15_15 O_16 119.8(15) . . ?
O16_15 C15_15 C13_15 127.8(16) . . ?
O_16 C15_15 C13_15 112.3(14) . . ?
C13_15 N14_15 C9_15 117.9(12) . . ?
N14_15 C9_15 C10_15 120.6(13) . . ?
N14_15 C9_15 C8_15 122.7(12) . . ?
C10_15 C9_15 C8_15 116.7(12) . . ?
C9_15 C10_15 C6_15 123.2(13) . . ?
C9_15 C10_15 H10_15 118.4 . . ?
C6_15 C10_15 H10_15 118.4 . . ?
C7_15 C8_15 C11_15 124.9(13) . . ?
C7_15 C8_15 C9_15 120.6(12) . . ?
C11_15 C8_15 C9_15 114.4(12) . . ?
C8_15 C7_15 C4_15 122.1(13) . . ?
C8_15 C7_15 H7_15 118.9 . . ?
C4_15 C7_15 H7_15 118.9 . . ?
C7_15 C4_15 C6_15 119.4(12) . . ?
C7_15 C4_15 C3_15 122.0(13) . . ?
C6_15 C4_15 C3_15 118.6(12) . . ?
N6_15 C6_15 C10_15 119.9(13) . . ?
N6_15 C6_15 C4_15 122.1(12) . . ?
C10_15 C6_15 C4_15 117.9(12) . . ?
C1_15 N6_15 C6_15 118.0(11) . . ?
N6_15 C1_15 N0_15 114.0(12) . . ?
N6_15 C1_15 C2_15 123.5(11) . . ?
N0_15 C1_15 C2_15 122.4(12) . . ?
C15_14 N0_15 C1_15 131.1(11) . . ?
C15_14 N0_15 H0_15 114.5 . . ?
C1_15 N0_15 H0_15 114.4 . . ?
C3_15 C2_15 C1_15 119.6(12) . . ?
C3_15 C2_15 H2_15 120.2 . . ?
C1_15 C2_15 H2_15 120.2 . . ?
O31_15 C3_15 C2_15 126.2(13) . . ?
O31_15 C3_15 C4_15 115.5(13) . . ?
C2_15 C3_15 C4_15 118.3(12) . . ?
C3_15 O31_15 C32_15 114.8(10) . . ?
O31_15 C32_15 C33_15 107.6(10) . . ?
O31_15 C32_15 H32A_15 110.2 . . ?
C33_15 C32_15 H32A_15 110.2 . . ?
O31_15 C32_15 H32B_15 110.2 . . ?
C33_15 C32_15 H32B_15 110.2 . . ?
H32A_15 C32_15 H32B_15 108.5 . . ?
C35_15 C33_15 C34_15 112.7(14) . . ?
C35_15 C33_15 C32_15 111.6(13) . . ?
C34_15 C33_15 C32_15 108.3(12) . . ?
C35_15 C33_15 H33_15 108.0 . . ?
C34_15 C33_15 H33_15 108.0 . . ?
C32_15 C33_15 H33_15 108.0 . . ?
C33_15 C35_15 H35A_15 109.5 . . ?
C33_15 C35_15 H35B_15 109.5 . . ?
H35A_15 C35_15 H35B_15 109.5 . . ?
C33_15 C35_15 H35C_15 109.5 . . ?
H35A_15 C35_15 H35C_15 109.5 . . ?
H35B_15 C35_15 H35C_15 109.5 . . ?
C33_15 C34_15 H34A_15 109.5 . . ?
C33_15 C34_15 H34B_15 109.5 . . ?
H34A_15 C34_15 H34B_15 109.5 . . ?
C33_15 C34_15 H34C_15 109.5 . . ?
H34A_15 C34_15 H34C_15 109.5 . . ?
H34B_15 C34_15 H34C_15 109.5 . . ?
O_16 C_16 H0A_16 109.5 . . ?
O_16 C_16 H0B_16 109.5 . . ?
H0A_16 C_16 H0B_16 109.5 . . ?
O_16 C_16 H0C_16 109.5 . . ?
H0A_16 C_16 H0C_16 109.5 . . ?
H0B_16 C_16 H0C_16 109.5 . . ?
C15_15 O_16 C_16 118.5(12) . . ?
C_81 Fe01_20 C_73 96.5(8) . . ?
C_81 Fe01_20 C_82 94.9(8) . . ?
C_73 Fe01_20 C_82 91.7(9) . . ?
C_81 Fe01_20 S65_1 85.2(5) . . ?
C_73 Fe01_20 S65_1 172.1(6) . . ?
C_82 Fe01_20 S65_1 95.8(6) . . ?
C_81 Fe01_20 S64_1 154.2(6) . . ?
C_73 Fe01_20 S64_1 88.7(6) . . ?
C_82 Fe01_20 S64_1 110.2(6) . . ?
S65_1 Fe01_20 S64_1 86.54(17) . . ?
C_81 Fe01_20 Fe02_20 97.5(5) . . ?
C_73 Fe01_20 Fe02_20 114.6(6) . . ?
C_82 Fe01_20 Fe02_20 149.2(6) . . ?
S65_1 Fe01_20 Fe02_20 57.57(14) . . ?
S64_1 Fe01_20 Fe02_20 57.76(14) . . ?
C_74 Fe02_20 C_75 95.6(8) . . ?
C_74 Fe02_20 C_76 97.3(8) . . ?
C_75 Fe02_20 C_76 98.7(9) . . ?
C_74 Fe02_20 S65_1 85.8(6) . . ?
C_75 Fe02_20 S65_1 160.2(7) . . ?
C_76 Fe02_20 S65_1 100.7(6) . . ?
C_74 Fe02_20 S64_1 160.8(6) . . ?
C_75 Fe02_20 S64_1 87.9(6) . . ?
C_76 Fe02_20 S64_1 100.8(6) . . ?
S65_1 Fe02_20 S64_1 84.72(17) . . ?
C_74 Fe02_20 Fe01_20 104.8(6) . . ?
C_75 Fe02_20 Fe01_20 104.7(6) . . ?
C_76 Fe02_20 Fe01_20 145.7(7) . . ?
S65_1 Fe02_20 Fe01_20 56.14(14) . . ?
S64_1 Fe02_20 Fe01_20 56.17(14) . . ?
C23_31 C25_31 H25A_31 109.5 . . ?
C23_31 C25_31 H25B_31 109.5 . . ?
H25A_31 C25_31 H25B_31 109.5 . . ?
C23_31 C25_31 H25C_31 109.4 . . ?
H25A_31 C25_31 H25C_31 109.5 . . ?
H25B_31 C25_31 H25C_31 109.5 . . ?
C24_31 C23_31 C25_31 112(2) . . ?
C24_31 C23_31 C22_31 107.6(18) . . ?
C25_31 C23_31 C22_31 106.3(16) . . ?
C24_31 C23_31 H23_31 110.3 . . ?
C25_31 C23_31 H23_31 110.3 . . ?
C22_31 C23_31 H23_31 110.4 . . ?
C23_31 C24_31 H24A_31 109.5 . . ?
C23_31 C24_31 H24B_31 109.5 . . ?
H24A_31 C24_31 H24B_31 109.5 . . ?
C23_31 C24_31 H24C_31 109.5 . . ?
H24A_31 C24_31 H24C_31 109.5 . . ?
H24B_31 C24_31 H24C_31 109.5 . . ?
O21_31 C22_31 C23_31 105.7(14) . . ?
O21_31 C22_31 H22A_31 110.6 . . ?
C23_31 C22_31 H22A_31 110.6 . . ?
O21_31 C22_31 H22B_31 110.6 . . ?
C23_31 C22_31 H22B_31 110.6 . . ?
H22A_31 C22_31 H22B_31 108.7 . . ?
C11_31 O21_31 C22_31 117.5(13) . . ?
O21_31 C11_31 C8_31 116.7(14) . . ?
O21_31 C11_31 C12_31 124.2(14) . . ?
C8_31 C11_31 C12_31 119.0(13) . . ?
C13_31 C12_31 C11_31 118.5(13) . . ?
C13_31 C12_31 H12_31 120.8 . . ?
C11_31 C12_31 H12_31 120.8 . . ?
N14_31 C13_31 C12_31 123.7(13) . . ?
N14_31 C13_31 C15_31 117.3(13) . . ?
C12_31 C13_31 C15_31 118.9(14) . . ?
O16_31 C15_31 N0_42 121.3(13) . . ?
O16_31 C15_31 C13_31 122.3(14) . . ?
N0_42 C15_31 C13_31 116.2(13) . . ?
C13_31 N14_31 C9_31 117.1(13) . . ?
N14_31 C9_31 C8_31 125.1(13) . . ?
N14_31 C9_31 C10_31 116.4(14) . . ?
C8_31 C9_31 C10_31 118.4(13) . . ?
C6_31 C10_31 C9_31 119.9(14) . . ?
C6_31 C10_31 C60_31 121.6(14) . . ?
C9_31 C10_31 C60_31 118.5(14) . . ?
C7_31 C8_31 C11_31 121.6(15) . . ?
C7_31 C8_31 C9_31 121.9(14) . . ?
C11_31 C8_31 C9_31 116.5(14) . . ?
C8_31 C7_31 C4_31 120.8(14) . . ?
C8_31 C7_31 H7_31 119.6 . . ?
C4_31 C7_31 H7_31 119.6 . . ?
C3_31 C4_31 C7_31 122.6(14) . . ?
C3_31 C4_31 C6_31 119.5(13) . . ?
C7_31 C4_31 C6_31 117.9(14) . . ?
N6_31 C6_31 C10_31 120.2(14) . . ?
N6_31 C6_31 C4_31 118.7(13) . . ?
C10_31 C6_31 C4_31 121.1(14) . . ?
C1_31 N6_31 C6_31 119.4(12) . . ?
C2_31 C1_31 N6_31 123.5(13) . . ?
C2_31 C1_31 C75_31 123.9(14) . . ?
N6_31 C1_31 C75_31 112.5(13) . . ?
N1_32 C75_31 O85_31 116.6(12) . . ?
N1_32 C75_31 C1_31 125.1(14) . . ?
O85_31 C75_31 C1_31 118.1(13) . . ?
C1_31 C2_31 C3_31 118.1(14) . . ?
C1_31 C2_31 H2_31 120.9 . . ?
C3_31 C2_31 H2_31 120.9 . . ?
O31_31 C3_31 C2_31 126.3(14) . . ?
O31_31 C3_31 C4_31 113.0(14) . . ?
C2_31 C3_31 C4_31 120.7(14) . . ?
C3_31 O31_31 C32_31 117.2(14) . . ?
O31_31 C32_31 C33_31 110.3(17) . . ?
O31_31 C32_31 H32A_31 109.6 . . ?
C33_31 C32_31 H32A_31 109.6 . . ?
O31_31 C32_31 H32B_31 109.6 . . ?
C33_31 C32_31 H32B_31 109.6 . . ?
H32A_31 C32_31 H32B_31 108.1 . . ?
C34_31 C33_31 C32_31 102.9(18) . . ?
C34_31 C33_31 C35_31 120(2) . . ?
C32_31 C33_31 C35_31 101.5(17) . . ?
C34_31 C33_31 H33_31 110.4 . . ?
C32_31 C33_31 H33_31 110.4 . . ?
C35_31 C33_31 H33_31 110.4 . . ?
C33_31 C35_31 H35A_31 109.5 . . ?
C33_31 C35_31 H35B_31 109.5 . . ?
H35A_31 C35_31 H35B_31 109.5 . . ?
C33_31 C35_31 H35C_31 109.5 . . ?
H35A_31 C35_31 H35C_31 109.5 . . ?
H35B_31 C35_31 H35C_31 109.5 . . ?
C33_31 C34_31 H34A_31 109.5 . . ?
C33_31 C34_31 H34B_31 109.4 . . ?
H34A_31 C34_31 H34B_31 109.5 . . ?
C33_31 C34_31 H34C_31 109.5 . . ?
H34A_31 C34_31 H34C_31 109.5 . . ?
H34B_31 C34_31 H34C_31 109.5 . . ?
N63_31 C60_31 C10_31 120.8(14) . . ?
N63_31 C60_31 H60A_31 107.1 . . ?
C10_31 C60_31 H60A_31 107.1 . . ?
N63_31 C60_31 H60B_31 107.1 . . ?
C10_31 C60_31 H60B_31 107.1 . . ?
H60A_31 C60_31 H60B_31 106.8 . . ?
N63_31 C61_31 S65_31 115.1(11) . . ?
N63_31 C61_31 H61A_31 108.5 . . ?
S65_31 C61_31 H61A_31 108.5 . . ?
N63_31 C61_31 H61B_31 108.5 . . ?
S65_31 C61_31 H61B_31 108.5 . . ?
H61A_31 C61_31 H61B_31 107.5 . . ?
N63_31 C62_31 S64_31 109.4(11) . . ?
N63_31 C62_31 H62A_31 109.8 . . ?
S64_31 C62_31 H62A_31 109.8 . . ?
N63_31 C62_31 H62B_31 109.8 . . ?
S64_31 C62_31 H62B_31 109.8 . . ?
H62A_31 C62_31 H62B_31 108.2 . . ?
C61_31 N63_31 C60_31 121.4(15) . . ?
C61_31 N63_31 C62_31 116.1(18) . . ?
C60_31 N63_31 C62_31 117.2(14) . . ?
C62_31 S64_31 Fe01_50 115.1(6) . . ?
C62_31 S64_31 Fe02_50 111.0(6) . . ?
Fe01_50 S64_31 Fe02_50 67.55(17) . . ?
C61_31 S65_31 Fe01_50 110.6(5) . . ?
C61_31 S65_31 Fe02_50 107.8(6) . . ?
Fe01_50 S65_31 Fe02_50 66.76(15) . . ?
C8_32 O14_32 C15_32 114.9(11) . . ?
C10_32 N11_32 C6_32 121.2(11) . . ?
C15_32 C16_32 C18_32 109.3(14) . . ?
C15_32 C16_32 C17_32 108.5(13) . . ?
C18_32 C16_32 C17_32 110.2(16) . . ?
C15_32 C16_32 H16_32 109.6 . . ?
C18_32 C16_32 H16_32 109.6 . . ?
C17_32 C16_32 H16_32 109.6 . . ?
C6_32 N7_32 C2_32 119.3(11) . . ?
C75_31 N1_32 C2_32 139.3(12) . . ?
C75_31 N1_32 H1_32 110.4 . . ?
C2_32 N1_32 H1_32 110.4 . . ?
N11_32 C10_32 C9_32 122.7(11) . . ?
N11_32 C10_32 C12_32 114.9(11) . . ?
C9_32 C10_32 C12_32 122.4(12) . . ?
C3_32 C4_32 C5_32 118.5(12) . . ?
C3_32 C4_32 H4_32 120.7 . . ?
C5_32 C4_32 H4_32 120.7 . . ?
C6_32 C5_32 C4_32 119.7(11) . . ?
C6_32 C5_32 C8_32 118.9(11) . . ?
C4_32 C5_32 C8_32 121.4(12) . . ?
C4_32 C3_32 C2_32 117.8(12) . . ?
C4_32 C3_32 H3_32 121.1 . . ?
C2_32 C3_32 H3_32 121.1 . . ?
N7_32 C6_32 N11_32 118.2(12) . . ?
N7_32 C6_32 C5_32 121.2(11) . . ?
N11_32 C6_32 C5_32 120.5(11) . . ?
O13_32 C12_32 N1_33 121.6(11) . . ?
O13_32 C12_32 C10_32 121.7(12) . . ?
N1_33 C12_32 C10_32 116.5(11) . . ?
N7_32 C2_32 N1_32 114.0(12) . . ?
N7_32 C2_32 C3_32 123.4(11) . . ?
N1_32 C2_32 C3_32 122.6(12) . . ?
O14_32 C8_32 C5_32 115.5(12) . . ?
O14_32 C8_32 C9_32 124.9(12) . . ?
C5_32 C8_32 C9_32 119.6(12) . . ?
C16_32 C18_32 H18A_32 109.5 . . ?
C16_32 C18_32 H18B_32 109.5 . . ?
H18A_32 C18_32 H18B_32 109.5 . . ?
C16_32 C18_32 H18C_32 109.5 . . ?
H18A_32 C18_32 H18C_32 109.5 . . ?
H18B_32 C18_32 H18C_32 109.5 . . ?
O14_32 C15_32 C16_32 107.3(12) . . ?
O14_32 C15_32 H15A_32 110.3 . . ?
C16_32 C15_32 H15A_32 110.3 . . ?
O14_32 C15_32 H15B_32 110.3 . . ?
C16_32 C15_32 H15B_32 110.3 . . ?
H15A_32 C15_32 H15B_32 108.5 . . ?
C10_32 C9_32 C8_32 117.2(11) . . ?
C10_32 C9_32 H9_32 121.4 . . ?
C8_32 C9_32 H9_32 121.4 . . ?
C16_32 C17_32 H17A_32 109.5 . . ?
C16_32 C17_32 H17B_32 109.5 . . ?
H17A_32 C17_32 H17B_32 109.5 . . ?
C16_32 C17_32 H17C_32 109.5 . . ?
H17A_32 C17_32 H17C_32 109.5 . . ?
H17B_32 C17_32 H17C_32 109.5 . . ?
C8_33 O14_33 C15_33 120.6(13) . . ?
C10_33 N11_33 C6_33 119.5(11) . . ?
C15_33 C16_33 C17_33 115.3(19) . . ?
C15_33 C16_33 C18_33 110.9(16) . . ?
C17_33 C16_33 C18_33 95.8(18) . . ?
C15_33 C16_33 H16_33 111.3 . . ?
C17_33 C16_33 H16_33 111.3 . . ?
C18_33 C16_33 H16_33 111.3 . . ?
C2_33 N7_33 C6_33 120.9(11) . . ?
C12_32 N1_33 C2_33 134.1(11) . . ?
C12_32 N1_33 H1_33 113.0 . . ?
C2_33 N1_33 H1_33 113.0 . . ?
N11_33 C10_33 C9_33 123.0(11) . . ?
N11_33 C10_33 C12_33 113.7(11) . . ?
C9_33 C10_33 C12_33 123.2(12) . . ?
C3_33 C4_33 C5_33 119.6(12) . . ?
C3_33 C4_33 H4_33 120.2 . . ?
C5_33 C4_33 H4_33 120.2 . . ?
C6_33 C5_33 C4_33 118.4(11) . . ?
C6_33 C5_33 C8_33 118.9(11) . . ?
C4_33 C5_33 C8_33 122.6(12) . . ?
C4_33 C3_33 C2_33 117.4(12) . . ?
C4_33 C3_33 H3_33 121.3 . . ?
C2_33 C3_33 H3_33 121.3 . . ?
N7_33 C6_33 N11_33 117.3(12) . . ?
N7_33 C6_33 C5_33 121.3(11) . . ?
N11_33 C6_33 C5_33 121.3(11) . . ?
O13_33 C12_33 N1_34 119.8(11) . . ?
O13_33 C12_33 C10_33 121.5(13) . . ?
N1_34 C12_33 C10_33 118.6(12) . . ?
N7_33 C2_33 N1_33 115.1(12) . . ?
N7_33 C2_33 C3_33 122.3(11) . . ?
N1_33 C2_33 C3_33 122.6(12) . . ?
O14_33 C8_33 C9_33 125.8(12) . . ?
O14_33 C8_33 C5_33 116.1(12) . . ?
C9_33 C8_33 C5_33 118.0(12) . . ?
C16_33 C18_33 H18A_33 109.5 . . ?
C16_33 C18_33 H18B_33 109.5 . . ?
H18A_33 C18_33 H18B_33 109.5 . . ?
C16_33 C18_33 H18C_33 109.5 . . ?
H18A_33 C18_33 H18C_33 109.5 . . ?
H18B_33 C18_33 H18C_33 109.5 . . ?
O14_33 C15_33 C16_33 111.7(15) . . ?
O14_33 C15_33 H15A_33 109.3 . . ?
C16_33 C15_33 H15A_33 109.3 . . ?
O14_33 C15_33 H15B_33 109.3 . . ?
C16_33 C15_33 H15B_33 109.3 . . ?
H15A_33 C15_33 H15B_33 108.0 . . ?
C10_33 C9_33 C8_33 119.2(12) . . ?
C10_33 C9_33 H9_33 120.4 . . ?
C8_33 C9_33 H9_33 120.4 . . ?
C16_33 C17_33 H17A_33 109.5 . . ?
C16_33 C17_33 H17B_33 109.5 . . ?
H17A_33 C17_33 H17B_33 109.5 . . ?
C16_33 C17_33 H17C_33 109.4 . . ?
H17A_33 C17_33 H17C_33 109.5 . . ?
H17B_33 C17_33 H17C_33 109.5 . . ?
C_37 N8_34 C6_34 132.8(12) . . ?
C_37 N8_34 H8_34 113.6 . . ?
C6_34 N8_34 H8_34 113.6 . . ?
C2_34 N7_34 C6_34 126.8(13) . . ?
C2_34 N1_34 C12_33 135.0(12) . . ?
C2_34 N1_34 H1_34 112.5 . . ?
C12_33 N1_34 H1_34 112.5 . . ?
C4_34 C3_34 C2_34 116.7(13) . . ?
C4_34 C3_34 H3_34 121.7 . . ?
C2_34 C3_34 H3_34 121.7 . . ?
C6_34 C5_34 C4_34 117.7(14) . . ?
C6_34 C5_34 H5_34 121.2 . . ?
C4_34 C5_34 H5_34 121.2 . . ?
N7_34 C6_34 N8_34 117.9(14) . . ?
N7_34 C6_34 C5_34 119.6(13) . . ?
N8_34 C6_34 C5_34 122.4(14) . . ?
N1_34 C2_34 N7_34 120.2(15) . . ?
N1_34 C2_34 C3_34 122.6(13) . . ?
N7_34 C2_34 C3_34 117.2(13) . . ?
C5_34 C4_34 C3_34 121.9(14) . . ?
C5_34 C4_34 H4_34 119.0 . . ?
C3_34 C4_34 H4_34 119.0 . . ?
O_53 N_35 O_54 111.3(13) . . ?
O_53 N_35 C2_35 125.2(14) . . ?
O_54 N_35 C2_35 123.3(14) . . ?
C7_35 C2_35 C3_35 126.0(13) . . ?
C7_35 C2_35 N_35 121.0(13) . . ?
C3_35 C2_35 N_35 113.0(13) . . ?
C2_35 C3_35 C4_35 114.6(13) . . ?
C2_35 C3_35 H3_35 122.7 . . ?
C4_35 C3_35 H3_35 122.7 . . ?
C5_35 C4_35 C3_35 122.0(13) . . ?
C5_35 C4_35 H4_35 119.0 . . ?
C3_35 C4_35 H4_35 119.0 . . ?
C4_35 C5_35 C6_35 122.1(13) . . ?
C4_35 C5_35 H5_35 118.9 . . ?
C6_35 C5_35 H5_35 118.9 . . ?
C8_35 C6_35 C5_35 123.6(13) . . ?
C8_35 C6_35 C7_35 119.6(12) . . ?
C5_35 C6_35 C7_35 116.8(12) . . ?
C2_35 C7_35 N11_35 123.4(13) . . ?
C2_35 C7_35 C6_35 118.5(12) . . ?
N11_35 C7_35 C6_35 118.1(12) . . ?
OB_35 C8_35 C6_35 115.2(13) . . ?
OB_35 C8_35 C9_35 124.7(13) . . ?
C6_35 C8_35 C9_35 120.0(13) . . ?
C8_35 C9_35 C10_35 119.4(12) . . ?
C8_35 C9_35 H9_35 120.3 . . ?
C10_35 C9_35 H9_35 120.3 . . ?
N11_35 C10_35 C9_35 121.0(12) . . ?
N11_35 C10_35 C_35 117.8(12) . . ?
C9_35 C10_35 C_35 121.1(13) . . ?
C10_35 N11_35 C7_35 121.7(11) . . ?
O_35 C_35 N_36 122.9(12) . . ?
O_35 C_35 C10_35 120.1(13) . . ?
N_36 C_35 C10_35 116.9(12) . . ?
C8_35 OB_35 CG_35 117.0(11) . . ?
OB_35 CG_35 CD_35 102.2(12) . . ?
OB_35 CG_35 HG1_35 111.3 . . ?
CD_35 CG_35 HG1_35 111.3 . . ?
OB_35 CG_35 HG2_35 111.3 . . ?
CD_35 CG_35 HG2_35 111.3 . . ?
HG1_35 CG_35 HG2_35 109.2 . . ?
CE2_35 CD_35 CE1_35 110.9(16) . . ?
CE2_35 CD_35 CG_35 116.9(15) . . ?
CE1_35 CD_35 CG_35 108.4(13) . . ?
CE2_35 CD_35 HD_35 106.7 . . ?
CE1_35 CD_35 HD_35 106.7 . . ?
CG_35 CD_35 HD_35 106.7 . . ?
CD_35 CE1_35 HE1A_35 109.5 . . ?
CD_35 CE1_35 HE1B_35 109.5 . . ?
HE1A_35 CE1_35 HE1B_35 109.5 . . ?
CD_35 CE1_35 HE1C_35 109.5 . . ?
HE1A_35 CE1_35 HE1C_35 109.5 . . ?
HE1B_35 CE1_35 HE1C_35 109.5 . . ?
CD_35 CE2_35 HE2A_35 109.5 . . ?
CD_35 CE2_35 HE2B_35 109.5 . . ?
HE2A_35 CE2_35 HE2B_35 109.5 . . ?
CD_35 CE2_35 HE2C_35 109.5 . . ?
HE2A_35 CE2_35 HE2C_35 109.5 . . ?
HE2B_35 CE2_35 HE2C_35 109.5 . . ?
C_35 N_36 C2_36 131.2(12) . . ?
C_35 N_36 H0_36 114.4 . . ?
C2_36 N_36 H0_36 114.4 . . ?
N_36 C2_36 C3_36 122.3(13) . . ?
N_36 C2_36 C7_36 117.2(13) . . ?
C3_36 C2_36 C7_36 120.4(13) . . ?
C2_36 C3_36 C4_36 121.7(14) . . ?
C2_36 C3_36 H3_36 119.2 . . ?
C4_36 C3_36 H3_36 119.2 . . ?
C5_36 C4_36 C3_36 115.0(14) . . ?
C5_36 C4_36 H4_36 122.5 . . ?
C3_36 C4_36 H4_36 122.5 . . ?
C6_36 C5_36 C4_36 123.9(14) . . ?
C6_36 C5_36 H5_36 118.0 . . ?
C4_36 C5_36 H5_36 118.0 . . ?
C5_36 C6_36 C7_36 118.5(13) . . ?
C5_36 C6_36 C8_36 121.2(13) . . ?
C7_36 C6_36 C8_36 120.3(13) . . ?
N11_36 C7_36 C2_36 120.4(13) . . ?
N11_36 C7_36 C6_36 119.4(13) . . ?
C2_36 C7_36 C6_36 120.2(13) . . ?
OB_36 C8_36 C9_36 127.3(14) . . ?
OB_36 C8_36 C6_36 112.4(13) . . ?
C9_36 C8_36 C6_36 120.3(13) . . ?
C8_36 C9_36 C10_36 114.7(13) . . ?
C8_36 C9_36 H9_36 122.6 . . ?
C10_36 C9_36 H9_36 122.6 . . ?
N11_36 C10_36 C9_36 127.1(12) . . ?
N11_36 C10_36 C_36 117.2(12) . . ?
C9_36 C10_36 C_36 115.6(13) . . ?
C10_36 N11_36 C7_36 117.9(11) . . ?
O_36 C_36 N_37 120.9(12) . . ?
O_36 C_36 C10_36 117.9(14) . . ?
N_37 C_36 C10_36 120.6(13) . . ?
C8_36 OB_36 CG_36 112.8(12) . . ?
OB_36 CG_36 CD_36 109.5(13) . . ?
OB_36 CG_36 HG1_36 109.8 . . ?
CD_36 CG_36 HG1_36 109.8 . . ?
OB_36 CG_36 HG2_36 109.8 . . ?
CD_36 CG_36 HG2_36 109.8 . . ?
HG1_36 CG_36 HG2_36 108.2 . . ?
CE1_36 CD_36 CG_36 110.5(14) . . ?
CE1_36 CD_36 CE2_36 114.1(17) . . ?
CG_36 CD_36 CE2_36 109.5(14) . . ?
CE1_36 CD_36 HD_36 107.5 . . ?
CG_36 CD_36 HD_36 107.5 . . ?
CE2_36 CD_36 HD_36 107.5 . . ?
CD_36 CE1_36 HE1A_36 109.5 . . ?
CD_36 CE1_36 HE1B_36 109.5 . . ?
HE1A_36 CE1_36 HE1B_36 109.5 . . ?
CD_36 CE1_36 HE1C_36 109.5 . . ?
HE1A_36 CE1_36 HE1C_36 109.5 . . ?
HE1B_36 CE1_36 HE1C_36 109.5 . . ?
CD_36 CE2_36 HE2A_36 109.5 . . ?
CD_36 CE2_36 HE2B_36 109.5 . . ?
HE2A_36 CE2_36 HE2B_36 109.5 . . ?
CD_36 CE2_36 HE2C_36 109.5 . . ?
HE2A_36 CE2_36 HE2C_36 109.5 . . ?
HE2B_36 CE2_36 HE2C_36 109.5 . . ?
C2_37 N_37 C_36 129.4(12) . . ?
C2_37 N_37 H0_37 115.3 . . ?
C_36 N_37 H0_37 115.3 . . ?
N_37 C2_37 C7_37 114.4(14) . . ?
N_37 C2_37 C3_37 123.6(14) . . ?
C7_37 C2_37 C3_37 121.9(14) . . ?
C4_37 C3_37 C2_37 117.9(15) . . ?
C4_37 C3_37 H3_37 121.1 . . ?
C2_37 C3_37 H3_37 121.1 . . ?
C3_37 C4_37 C5_37 120.4(16) . . ?
C3_37 C4_37 H4_37 119.8 . . ?
C5_37 C4_37 H4_37 119.8 . . ?
C6_37 C5_37 C4_37 122.5(16) . . ?
C6_37 C5_37 H5_37 118.8 . . ?
C4_37 C5_37 H5_37 118.8 . . ?
C5_37 C6_37 C8_37 120.8(15) . . ?
C5_37 C6_37 C7_37 117.8(14) . . ?
C8_37 C6_37 C7_37 121.4(14) . . ?
N11_37 C7_37 C2_37 121.6(14) . . ?
N11_37 C7_37 C6_37 119.0(13) . . ?
C2_37 C7_37 C6_37 119.4(14) . . ?
OB_37 C8_37 C6_37 118.1(15) . . ?
OB_37 C8_37 C9_37 125.0(14) . . ?
C6_37 C8_37 C9_37 116.8(14) . . ?
C10_37 C9_37 C8_37 120.7(13) . . ?
C10_37 C9_37 H9_37 119.6 . . ?
C8_37 C9_37 H9_37 119.6 . . ?
N11_37 C10_37 C9_37 121.6(12) . . ?
N11_37 C10_37 C_37 115.5(12) . . ?
C9_37 C10_37 C_37 122.9(14) . . ?
C10_37 N11_37 C7_37 120.3(12) . . ?
O_37 C_37 N8_34 120.5(13) . . ?
O_37 C_37 C10_37 118.8(13) . . ?
N8_34 C_37 C10_37 119.9(13) . . ?
C8_37 OB_37 CG_37 117.0(14) . . ?
OB_37 CG_37 CD_37 102.8(15) . . ?
OB_37 CG_37 HG1_37 111.2 . . ?
CD_37 CG_37 HG1_37 111.2 . . ?
OB_37 CG_37 HG2_37 111.2 . . ?
CD_37 CG_37 HG2_37 111.2 . . ?
HG1_37 CG_37 HG2_37 109.1 . . ?
CE2_37 CD_37 CE1_37 116(2) . . ?
CE2_37 CD_37 CG_37 106.3(16) . . ?
CE1_37 CD_37 CG_37 101.7(15) . . ?
CE2_37 CD_37 HD_37 110.7 . . ?
CE1_37 CD_37 HD_37 110.7 . . ?
CG_37 CD_37 HD_37 110.7 . . ?
CD_37 CE1_37 HE1A_37 109.5 . . ?
CD_37 CE1_37 HE1B_37 109.5 . . ?
HE1A_37 CE1_37 HE1B_37 109.5 . . ?
CD_37 CE1_37 HE1C_37 109.5 . . ?
HE1A_37 CE1_37 HE1C_37 109.5 . . ?
HE1B_37 CE1_37 HE1C_37 109.5 . . ?
CD_37 CE2_37 HE2A_37 109.5 . . ?
CD_37 CE2_37 HE2B_37 109.5 . . ?
HE2A_37 CE2_37 HE2B_37 109.5 . . ?
CD_37 CE2_37 HE2C_37 109.5 . . ?
HE2A_37 CE2_37 HE2C_37 109.5 . . ?
HE2B_37 CE2_37 HE2C_37 109.5 . . ?
C23_42 C25_42 H25A_42 109.5 . . ?
C23_42 C25_42 H25B_42 109.5 . . ?
H25A_42 C25_42 H25B_42 109.5 . . ?
C23_42 C25_42 H25C_42 109.5 . . ?
H25A_42 C25_42 H25C_42 109.5 . . ?
H25B_42 C25_42 H25C_42 109.5 . . ?
C24_42 C23_42 C25_42 108(2) . . ?
C24_42 C23_42 C22_42 109.2(19) . . ?
C25_42 C23_42 C22_42 105.8(16) . . ?
C24_42 C23_42 H23_42 111.2 . . ?
C25_42 C23_42 H23_42 111.2 . . ?
C22_42 C23_42 H23_42 111.2 . . ?
C23_42 C24_42 H24A_42 109.5 . . ?
C23_42 C24_42 H24B_42 109.5 . . ?
H24A_42 C24_42 H24B_42 109.5 . . ?
C23_42 C24_42 H24C_42 109.5 . . ?
H24A_42 C24_42 H24C_42 109.5 . . ?
H24B_42 C24_42 H24C_42 109.5 . . ?
O21_42 C22_42 C23_42 111.0(15) . . ?
O21_42 C22_42 H22A_42 109.5 . . ?
C23_42 C22_42 H22A_42 109.4 . . ?
O21_42 C22_42 H22B_42 109.4 . . ?
C23_42 C22_42 H22B_42 109.4 . . ?
H22A_42 C22_42 H22B_42 108.0 . . ?
C11_42 O21_42 C22_42 120.5(14) . . ?
O21_42 C11_42 C12_42 121.4(13) . . ?
O21_42 C11_42 C8_42 117.8(14) . . ?
C12_42 C11_42 C8_42 120.7(13) . . ?
C11_42 C12_42 C13_42 118.4(13) . . ?
C11_42 C12_42 H12_42 120.8 . . ?
C13_42 C12_42 H12_42 120.8 . . ?
N14_42 C13_42 C12_42 119.2(13) . . ?
N14_42 C13_42 C15_42 120.3(15) . . ?
C12_42 C13_42 C15_42 120.3(14) . . ?
O16_42 C15_42 N0_43 116.9(13) . . ?
O16_42 C15_42 C13_42 119.6(14) . . ?
N0_43 C15_42 C13_42 122.7(14) . . ?
C13_42 N14_42 C9_42 124.1(14) . . ?
N14_42 C9_42 C8_42 120.6(14) . . ?
N14_42 C9_42 C10_42 121.2(15) . . ?
C8_42 C9_42 C10_42 118.2(14) . . ?
C6_42 C10_42 C9_42 121.1(14) . . ?
C6_42 C10_42 H10_42 119.4 . . ?
C9_42 C10_42 H10_42 119.4 . . ?
C11_42 C8_42 C9_42 116.9(13) . . ?
C11_42 C8_42 C7_42 122.7(14) . . ?
C9_42 C8_42 C7_42 120.4(13) . . ?
C4_42 C7_42 C8_42 121.0(13) . . ?
C4_42 C7_42 H7_42 119.5 . . ?
C8_42 C7_42 H7_42 119.5 . . ?
C3_42 C4_42 C6_42 116.5(13) . . ?
C3_42 C4_42 C7_42 125.5(14) . . ?
C6_42 C4_42 C7_42 117.9(13) . . ?
N6_42 C6_42 C10_42 118.0(14) . . ?
N6_42 C6_42 C4_42 120.6(13) . . ?
C10_42 C6_42 C4_42 121.4(13) . . ?
C1_42 N6_42 C6_42 121.7(13) . . ?
N6_42 C1_42 N0_42 117.7(15) . . ?
N6_42 C1_42 C2_42 121.1(13) . . ?
N0_42 C1_42 C2_42 121.1(14) . . ?
C15_31 N0_42 C1_42 138.7(13) . . ?
C15_31 N0_42 H0_42 110.6 . . ?
C1_42 N0_42 H0_42 110.6 . . ?
C3_42 C2_42 C1_42 118.7(14) . . ?
C3_42 C2_42 H2_42 120.7 . . ?
C1_42 C2_42 H2_42 120.7 . . ?
C2_42 C3_42 C4_42 121.3(14) . . ?
C2_42 C3_42 O31_42 125.4(14) . . ?
C4_42 C3_42 O31_42 113.3(14) . . ?
C3_42 O31_42 C32_42 112.9(12) . . ?
O31_42 C32_42 C33_42 107.0(13) . . ?
O31_42 C32_42 H32A_42 110.3 . . ?
C33_42 C32_42 H32A_42 110.3 . . ?
O31_42 C32_42 H32B_42 110.3 . . ?
C33_42 C32_42 H32B_42 110.3 . . ?
H32A_42 C32_42 H32B_42 108.6 . . ?
C35_42 C33_42 C34_42 105.9(18) . . ?
C35_42 C33_42 C32_42 106.0(16) . . ?
C34_42 C33_42 C32_42 102.8(15) . . ?
C35_42 C33_42 H33_42 113.7 . . ?
C34_42 C33_42 H33_42 113.7 . . ?
C32_42 C33_42 H33_42 113.7 . . ?
C33_42 C35_42 H35A_42 109.5 . . ?
C33_42 C35_42 H35B_42 109.5 . . ?
H35A_42 C35_42 H35B_42 109.5 . . ?
C33_42 C35_42 H35C_42 109.5 . . ?
H35A_42 C35_42 H35C_42 109.5 . . ?
H35B_42 C35_42 H35C_42 109.5 . . ?
C33_42 C34_42 H34A_42 109.5 . . ?
C33_42 C34_42 H34B_42 109.5 . . ?
H34A_42 C34_42 H34B_42 109.5 . . ?
C33_42 C34_42 H34C_42 109.5 . . ?
H34A_42 C34_42 H34C_42 109.5 . . ?
H34B_42 C34_42 H34C_42 109.5 . . ?
C23_43 C25_43 H25A_43 109.5 . . ?
C23_43 C25_43 H25B_43 109.5 . . ?
H25A_43 C25_43 H25B_43 109.5 . . ?
C23_43 C25_43 H25C_43 109.5 . . ?
H25A_43 C25_43 H25C_43 109.5 . . ?
H25B_43 C25_43 H25C_43 109.5 . . ?
C25_43 C23_43 C24_43 108.1(14) . . ?
C25_43 C23_43 C22_43 109.0(13) . . ?
C24_43 C23_43 C22_43 107.5(14) . . ?
C25_43 C23_43 H23_43 110.7 . . ?
C24_43 C23_43 H23_43 110.7 . . ?
C22_43 C23_43 H23_43 110.7 . . ?
C23_43 C24_43 H24A_43 109.5 . . ?
C23_43 C24_43 H24B_43 109.5 . . ?
H24A_43 C24_43 H24B_43 109.5 . . ?
C23_43 C24_43 H24C_43 109.5 . . ?
H24A_43 C24_43 H24C_43 109.5 . . ?
H24B_43 C24_43 H24C_43 109.5 . . ?
O21_43 C22_43 C23_43 106.4(11) . . ?
O21_43 C22_43 H22A_43 110.5 . . ?
C23_43 C22_43 H22A_43 110.5 . . ?
O21_43 C22_43 H22B_43 110.4 . . ?
C23_43 C22_43 H22B_43 110.4 . . ?
H22A_43 C22_43 H22B_43 108.6 . . ?
C11_43 O21_43 C22_43 118.4(11) . . ?
O21_43 C11_43 C12_43 127.7(13) . . ?
O21_43 C11_43 C8_43 115.3(13) . . ?
C12_43 C11_43 C8_43 117.0(12) . . ?
C13_43 C12_43 C11_43 121.7(12) . . ?
C13_43 C12_43 H12_43 119.2 . . ?
C11_43 C12_43 H12_43 119.2 . . ?
N14_43 C13_43 C12_43 120.6(12) . . ?
N14_43 C13_43 C15_43 118.8(12) . . ?
C12_43 C13_43 C15_43 120.6(12) . . ?
O16_43 C15_43 N0_44 122.6(12) . . ?
O16_43 C15_43 C13_43 122.3(13) . . ?
N0_44 C15_43 C13_43 115.0(11) . . ?
C13_43 N14_43 C9_43 121.7(11) . . ?
C10_43 C9_43 N14_43 120.4(13) . . ?
C10_43 C9_43 C8_43 121.0(13) . . ?
N14_43 C9_43 C8_43 118.6(12) . . ?
C9_43 C10_43 C6_43 119.9(13) . . ?
C9_43 C10_43 H10_43 120.1 . . ?
C6_43 C10_43 H10_43 120.1 . . ?
C9_43 C8_43 C11_43 120.4(13) . . ?
C9_43 C8_43 C7_43 118.9(12) . . ?
C11_43 C8_43 C7_43 120.7(13) . . ?
C4_43 C7_43 C8_43 120.1(13) . . ?
C4_43 C7_43 H7_43 120.0 . . ?
C8_43 C7_43 H7_43 120.0 . . ?
C7_43 C4_43 C3_43 122.7(15) . . ?
C7_43 C4_43 C6_43 120.6(14) . . ?
C3_43 C4_43 C6_43 116.6(14) . . ?
N6_43 C6_43 C4_43 123.6(14) . . ?
N6_43 C6_43 C10_43 116.8(14) . . ?
C4_43 C6_43 C10_43 119.5(13) . . ?
C1_43 N6_43 C6_43 119.1(13) . . ?
N6_43 C1_43 N0_43 116.6(15) . . ?
N6_43 C1_43 C2_43 120.0(13) . . ?
N0_43 C1_43 C2_43 123.4(14) . . ?
C15_42 N0_43 C1_43 126.1(13) . . ?
C15_42 N0_43 C1_72 120.0(14) . . ?
C1_43 N0_43 C1_72 113.1(13) . . ?
C3_43 C2_43 C1_43 121.3(14) . . ?
C3_43 C2_43 H2_43 119.4 . . ?
C1_43 C2_43 H2_43 119.4 . . ?
C2_43 C3_43 O31_43 126.3(15) . . ?
C2_43 C3_43 C4_43 119.3(14) . . ?
O31_43 C3_43 C4_43 114.5(15) . . ?
C3_43 O31_43 C32_43 116.6(13) . . ?
O31_43 C32_43 C33_43 115.6(14) . . ?
O31_43 C32_43 H32A_43 108.4 . . ?
C33_43 C32_43 H32A_43 108.4 . . ?
O31_43 C32_43 H32B_43 108.4 . . ?
C33_43 C32_43 H32B_43 108.4 . . ?
H32A_43 C32_43 H32B_43 107.4 . . ?
C35_43 C33_43 C34_43 112(2) . . ?
C35_43 C33_43 C32_43 97.3(16) . . ?
C34_43 C33_43 C32_43 105.1(15) . . ?
C35_43 C33_43 H33_43 113.8 . . ?
C34_43 C33_43 H33_43 113.8 . . ?
C32_43 C33_43 H33_43 113.8 . . ?
C33_43 C35_43 H35A_43 109.5 . . ?
C33_43 C35_43 H35B_43 109.4 . . ?
H35A_43 C35_43 H35B_43 109.5 . . ?
C33_43 C35_43 H35C_43 109.5 . . ?
H35A_43 C35_43 H35C_43 109.5 . . ?
H35B_43 C35_43 H35C_43 109.5 . . ?
C33_43 C34_43 H34A_43 109.5 . . ?
C33_43 C34_43 H34B_43 109.5 . . ?
H34A_43 C34_43 H34B_43 109.5 . . ?
C33_43 C34_43 H34C_43 109.5 . . ?
H34A_43 C34_43 H34C_43 109.5 . . ?
H34B_43 C34_43 H34C_43 109.5 . . ?
C23_44 C25_44 H25A_44 109.5 . . ?
C23_44 C25_44 H25B_44 109.5 . . ?
H25A_44 C25_44 H25B_44 109.5 . . ?
C23_44 C25_44 H25C_44 109.5 . . ?
H25A_44 C25_44 H25C_44 109.5 . . ?
H25B_44 C25_44 H25C_44 109.5 . . ?
C25_44 C23_44 C24_44 103.9(15) . . ?
C25_44 C23_44 C22_44 113.6(15) . . ?
C24_44 C23_44 C22_44 107.5(14) . . ?
C25_44 C23_44 H23_44 110.5 . . ?
C24_44 C23_44 H23_44 110.5 . . ?
C22_44 C23_44 H23_44 110.5 . . ?
C23_44 C24_44 H24A_44 109.5 . . ?
C23_44 C24_44 H24B_44 109.5 . . ?
H24A_44 C24_44 H24B_44 109.5 . . ?
C23_44 C24_44 H24C_44 109.5 . . ?
H24A_44 C24_44 H24C_44 109.5 . . ?
H24B_44 C24_44 H24C_44 109.5 . . ?
O21_44 C22_44 C23_44 107.7(12) . . ?
O21_44 C22_44 H22A_44 110.2 . . ?
C23_44 C22_44 H22A_44 110.2 . . ?
O21_44 C22_44 H22B_44 110.2 . . ?
C23_44 C22_44 H22B_44 110.2 . . ?
H22A_44 C22_44 H22B_44 108.5 . . ?
C11_44 O21_44 C22_44 121.9(12) . . ?
O21_44 C11_44 C12_44 125.1(14) . . ?
O21_44 C11_44 C8_44 118.1(14) . . ?
C12_44 C11_44 C8_44 116.8(13) . . ?
C11_44 C12_44 C13_44 122.2(14) . . ?
C11_44 C12_44 H12_44 118.9 . . ?
C13_44 C12_44 H12_44 118.9 . . ?
N14_44 C13_44 C12_44 121.4(13) . . ?
N14_44 C13_44 C15_44 114.9(13) . . ?
C12_44 C13_44 C15_44 123.7(14) . . ?
O16_44 C15_44 N0_45 121.5(13) . . ?
O16_44 C15_44 C13_44 119.0(14) . . ?
N0_45 C15_44 C13_44 119.4(13) . . ?
C13_44 N14_44 C9_44 119.2(12) . . ?
N14_44 C9_44 C10_44 121.8(14) . . ?
N14_44 C9_44 C8_44 119.8(13) . . ?
C10_44 C9_44 C8_44 118.2(13) . . ?
C9_44 C10_44 C6_44 124.2(13) . . ?
C9_44 C10_44 H10_44 117.9 . . ?
C6_44 C10_44 H10_44 117.9 . . ?
C9_44 C8_44 C7_44 118.0(12) . . ?
C9_44 C8_44 C11_44 120.5(13) . . ?
C7_44 C8_44 C11_44 121.4(13) . . ?
C4_44 C7_44 C8_44 124.2(13) . . ?
C4_44 C7_44 H7_44 117.9 . . ?
C8_44 C7_44 H7_44 117.9 . . ?
C7_44 C4_44 C3_44 123.8(13) . . ?
C7_44 C4_44 C6_44 116.0(12) . . ?
C3_44 C4_44 C6_44 120.2(12) . . ?
C10_44 C6_44 N6_44 121.6(13) . . ?
C10_44 C6_44 C4_44 119.2(12) . . ?
N6_44 C6_44 C4_44 119.2(12) . . ?
C1_44 N6_44 C6_44 121.1(12) . . ?
N0_44 C1_44 N6_44 118.0(14) . . ?
N0_44 C1_44 C2_44 122.8(13) . . ?
N6_44 C1_44 C2_44 119.1(12) . . ?
C1_44 N0_44 C15_43 132.1(12) . . ?
C1_44 N0_44 H0_44 114.0 . . ?
C15_43 N0_44 H0_44 114.0 . . ?
C3_44 C2_44 C1_44 125.1(13) . . ?
C3_44 C2_44 H2_44 117.4 . . ?
C1_44 C2_44 H2_44 117.4 . . ?
O31_44 C3_44 C2_44 130.9(13) . . ?
O31_44 C3_44 C4_44 114.0(13) . . ?
C2_44 C3_44 C4_44 115.1(12) . . ?
C3_44 O31_44 C32_44 116.3(11) . . ?
O31_44 C32_44 C33_44 106.4(11) . . ?
O31_44 C32_44 H32A_44 110.4 . . ?
C33_44 C32_44 H32A_44 110.5 . . ?
O31_44 C32_44 H32B_44 110.5 . . ?
C33_44 C32_44 H32B_44 110.5 . . ?
H32A_44 C32_44 H32B_44 108.6 . . ?
C32_44 C33_44 C34_44 110.4(15) . . ?
C32_44 C33_44 C35_44 112.1(13) . . ?
C34_44 C33_44 C35_44 110.9(15) . . ?
C32_44 C33_44 H33_44 107.7 . . ?
C34_44 C33_44 H33_44 107.8 . . ?
C35_44 C33_44 H33_44 107.7 . . ?
C33_44 C35_44 H35A_44 109.5 . . ?
C33_44 C35_44 H35B_44 109.5 . . ?
H35A_44 C35_44 H35B_44 109.5 . . ?
C33_44 C35_44 H35C_44 109.5 . . ?
H35A_44 C35_44 H35C_44 109.5 . . ?
H35B_44 C35_44 H35C_44 109.5 . . ?
C33_44 C34_44 H34A_44 109.5 . . ?
C33_44 C34_44 H34B_44 109.5 . . ?
H34A_44 C34_44 H34B_44 109.5 . . ?
C33_44 C34_44 H34C_44 109.5 . . ?
H34A_44 C34_44 H34C_44 109.5 . . ?
H34B_44 C34_44 H34C_44 109.5 . . ?
C23_45 C25_45 H25A_45 109.5 . . ?
C23_45 C25_45 H25B_45 109.5 . . ?
H25A_45 C25_45 H25B_45 109.5 . . ?
C23_45 C25_45 H25C_45 109.5 . . ?
H25A_45 C25_45 H25C_45 109.5 . . ?
H25B_45 C25_45 H25C_45 109.5 . . ?
C24_45 C23_45 C22_45 106(2) . . ?
C24_45 C23_45 C25_45 112(2) . . ?
C22_45 C23_45 C25_45 101.5(19) . . ?
C24_45 C23_45 H23_45 112.5 . . ?
C22_45 C23_45 H23_45 112.5 . . ?
C25_45 C23_45 H23_45 112.5 . . ?
C23_45 C24_45 H24A_45 109.5 . . ?
C23_45 C24_45 H24B_45 109.5 . . ?
H24A_45 C24_45 H24B_45 109.5 . . ?
C23_45 C24_45 H24C_45 109.5 . . ?
H24A_45 C24_45 H24C_45 109.5 . . ?
H24B_45 C24_45 H24C_45 109.5 . . ?
O21_45 C22_45 C23_45 103.1(16) . . ?
O21_45 C22_45 H22A_45 111.1 . . ?
C23_45 C22_45 H22A_45 111.1 . . ?
O21_45 C22_45 H22B_45 111.1 . . ?
C23_45 C22_45 H22B_45 111.2 . . ?
H22A_45 C22_45 H22B_45 109.1 . . ?
C11_45 O21_45 C22_45 114.2(17) . . ?
O21_45 C11_45 C12_45 122.6(17) . . ?
O21_45 C11_45 C8_45 114.6(17) . . ?
C12_45 C11_45 C8_45 122.7(16) . . ?
C11_45 C12_45 C13_45 116.4(16) . . ?
C11_45 C12_45 H12_45 121.8 . . ?
C13_45 C12_45 H12_45 121.8 . . ?
N14_45 C13_45 C15_45 125.3(19) . . ?
N14_45 C13_45 C12_45 119.9(16) . . ?
C15_45 C13_45 C12_45 114.7(16) . . ?
O16_45 C15_45 O_46 119.7(19) . . ?
O16_45 C15_45 C13_45 131(2) . . ?
O_46 C15_45 C13_45 109.5(18) . . ?
C13_45 N14_45 C9_45 123.0(16) . . ?
C10_45 C9_45 N14_45 119.3(17) . . ?
C10_45 C9_45 C8_45 121.0(16) . . ?
N14_45 C9_45 C8_45 119.8(15) . . ?
C9_45 C10_45 C6_45 121.3(16) . . ?
C9_45 C10_45 H10_45 119.3 . . ?
C6_45 C10_45 H10_45 119.3 . . ?
C9_45 C8_45 C11_45 118.3(16) . . ?
C9_45 C8_45 C7_45 119.5(15) . . ?
C11_45 C8_45 C7_45 122.2(17) . . ?
C4_45 C7_45 C8_45 120.0(15) . . ?
C4_45 C7_45 H7_45 120.0 . . ?
C8_45 C7_45 H7_45 120.0 . . ?
C3_45 C4_45 C7_45 121.5(16) . . ?
C3_45 C4_45 C6_45 119.9(15) . . ?
C7_45 C4_45 C6_45 118.6(15) . . ?
C10_45 C6_45 N6_45 118.5(16) . . ?
C10_45 C6_45 C4_45 119.6(15) . . ?
N6_45 C6_45 C4_45 121.8(15) . . ?
C1_45 N6_45 C6_45 118.6(14) . . ?
N6_45 C1_45 N0_45 116.3(15) . . ?
N6_45 C1_45 C2_45 119.7(14) . . ?
N0_45 C1_45 C2_45 123.7(15) . . ?
C1_45 N0_45 C15_44 131.2(13) . . ?
C1_45 N0_45 H0_45 114.4 . . ?
C15_44 N0_45 H0_45 114.4 . . ?
C1_45 C2_45 C3_45 125.6(15) . . ?
C1_45 C2_45 H2_45 117.2 . . ?
C3_45 C2_45 H2_45 117.2 . . ?
O31_45 C3_45 C4_45 115.9(16) . . ?
O31_45 C3_45 C2_45 129.6(16) . . ?
C4_45 C3_45 C2_45 114.5(15) . . ?
C3_45 O31_45 C32_45 115.8(15) . . ?
O31_45 C32_45 C33_45 112.0(16) . . ?
O31_45 C32_45 H32A_45 109.2 . . ?
C33_45 C32_45 H32A_45 109.2 . . ?
O31_45 C32_45 H32B_45 109.2 . . ?
C33_45 C32_45 H32B_45 109.2 . . ?
H32A_45 C32_45 H32B_45 107.9 . . ?
C34_45 C33_45 C35_45 108.6(19) . . ?
C34_45 C33_45 C32_45 111.4(17) . . ?
C35_45 C33_45 C32_45 111.6(16) . . ?
C34_45 C33_45 H33_45 108.4 . . ?
C35_45 C33_45 H33_45 108.4 . . ?
C32_45 C33_45 H33_45 108.4 . . ?
C33_45 C35_45 H35A_45 109.5 . . ?
C33_45 C35_45 H35B_45 109.5 . . ?
H35A_45 C35_45 H35B_45 109.5 . . ?
C33_45 C35_45 H35C_45 109.5 . . ?
H35A_45 C35_45 H35C_45 109.5 . . ?
H35B_45 C35_45 H35C_45 109.5 . . ?
C33_45 C34_45 H34A_45 109.5 . . ?
C33_45 C34_45 H34B_45 109.5 . . ?
H34A_45 C34_45 H34B_45 109.5 . . ?
C33_45 C34_45 H34C_45 109.4 . . ?
H34A_45 C34_45 H34C_45 109.5 . . ?
H34B_45 C34_45 H34C_45 109.5 . . ?
O_46 C_46 H0A_46 109.4 . . ?
O_46 C_46 H0B_46 109.5 . . ?
H0A_46 C_46 H0B_46 109.5 . . ?
O_46 C_46 H0C_46 109.5 . . ?
H0A_46 C_46 H0C_46 109.5 . . ?
H0B_46 C_46 H0C_46 109.5 . . ?
C15_45 O_46 C_46 116.1(16) . . ?
C_83 Fe01_50 C_80 95.3(9) . . ?
C_83 Fe01_50 C_79 97.3(9) . . ?
C_80 Fe01_50 C_79 96.1(8) . . ?
C_83 Fe01_50 S64_31 108.9(7) . . ?
C_80 Fe01_50 S64_31 83.1(6) . . ?
C_79 Fe01_50 S64_31 153.7(6) . . ?
C_83 Fe01_50 S65_31 97.4(7) . . ?
C_80 Fe01_50 S65_31 166.1(6) . . ?
C_79 Fe01_50 S65_31 88.1(5) . . ?
S64_31 Fe01_50 S65_31 87.21(19) . . ?
C_83 Fe01_50 Fe02_50 150.1(7) . . ?
C_80 Fe01_50 Fe02_50 108.0(6) . . ?
C_79 Fe01_50 Fe02_50 98.6(6) . . ?
S64_31 Fe01_50 Fe02_50 57.43(16) . . ?
S65_31 Fe01_50 Fe02_50 58.20(15) . . ?
C_84 Fe02_50 C_77 116.2(9) . . ?
C_84 Fe02_50 C_78 79.3(9) . . ?
C_77 Fe02_50 C_78 120.3(10) . . ?
C_84 Fe02_50 S64_31 86.3(7) . . ?
C_77 Fe02_50 S64_31 98.9(8) . . ?
C_78 Fe02_50 S64_31 140.7(6) . . ?
C_84 Fe02_50 S65_31 148.3(7) . . ?
C_77 Fe02_50 S65_31 95.0(7) . . ?
C_78 Fe02_50 S65_31 89.6(7) . . ?
S64_31 Fe02_50 S65_31 83.80(19) . . ?
C_84 Fe02_50 Fe01_50 95.0(6) . . ?
C_77 Fe02_50 Fe01_50 138.9(8) . . ?
C_78 Fe02_50 Fe01_50 89.8(7) . . ?
S64_31 Fe02_50 Fe01_50 55.02(15) . . ?
S65_31 Fe02_50 Fe01_50 55.04(14) . . ?
C2_71 C1_71 N0_13 108.0(12) . . ?
C2_71 C1_71 H1A_71 110.1 . . ?
N0_13 C1_71 H1A_71 110.1 . . ?
C2_71 C1_71 H1B_71 110.1 . . ?
N0_13 C1_71 H1B_71 110.1 . . ?
H1A_71 C1_71 H1B_71 108.4 . . ?
C3_71 C2_71 C7_71 114.8(14) . . ?
C3_71 C2_71 C1_71 123.1(15) . . ?
C7_71 C2_71 C1_71 122.1(14) . . ?
C4_71 C3_71 C2_71 125.9(16) . . ?
C4_71 C3_71 H3_71 117.0 . . ?
C2_71 C3_71 H3_71 117.0 . . ?
C3_71 C4_71 C5_71 117.7(15) . . ?
C3_71 C4_71 H4_71 121.1 . . ?
C5_71 C4_71 H4_71 121.1 . . ?
O8_71 C5_71 C6_71 115.8(15) . . ?
O8_71 C5_71 C4_71 124.6(14) . . ?
C6_71 C5_71 C4_71 119.6(14) . . ?
C5_71 O8_71 C9_71 117.2(12) . . ?
O8_71 C9_71 H9A_71 109.5 . . ?
O8_71 C9_71 H9B_71 109.5 . . ?
H9A_71 C9_71 H9B_71 109.5 . . ?
O8_71 C9_71 H9C_71 109.5 . . ?
H9A_71 C9_71 H9C_71 109.5 . . ?
H9B_71 C9_71 H9C_71 109.5 . . ?
C7_71 C6_71 C5_71 119.8(14) . . ?
C7_71 C6_71 H6_71 120.1 . . ?
C5_71 C6_71 H6_71 120.1 . . ?
O10_71 C7_71 C6_71 125.0(14) . . ?
O10_71 C7_71 C2_71 112.9(14) . . ?
C6_71 C7_71 C2_71 122.1(14) . . ?
C7_71 O10_71 C11_71 115.5(13) . . ?
O10_71 C11_71 H11A_71 109.5 . . ?
O10_71 C11_71 H11B_71 109.5 . . ?
H11A_71 C11_71 H11B_71 109.5 . . ?
O10_71 C11_71 H11C_71 109.5 . . ?
H11A_71 C11_71 H11C_71 109.5 . . ?
H11B_71 C11_71 H11C_71 109.5 . . ?
C2_72 C1_72 N0_43 102.6(15) . . ?
C2_72 C1_72 H1A_72 111.3 . . ?
N0_43 C1_72 H1A_72 111.2 . . ?
C2_72 C1_72 H1B_72 111.2 . . ?
N0_43 C1_72 H1B_72 111.2 . . ?
H1A_72 C1_72 H1B_72 109.2 . . ?
C3_72 C2_72 C7_72 113.8(16) . . ?
C3_72 C2_72 C1_72 121.3(18) . . ?
C7_72 C2_72 C1_72 124.8(17) . . ?
C2_72 C3_72 C4_72 122.1(18) . . ?
C2_72 C3_72 H3_72 118.9 . . ?
C4_72 C3_72 H3_72 118.9 . . ?
C5_72 C4_72 C3_72 120.5(18) . . ?
C5_72 C4_72 H4_72 119.8 . . ?
C3_72 C4_72 H4_72 119.7 . . ?
C4_72 C5_72 C6_72 118.2(17) . . ?
C4_72 C5_72 O8_72 120(2) . . ?
C6_72 C5_72 O8_72 121.3(19) . . ?
C5_72 O8_72 C9_72 117.8(18) . . ?
O8_72 C9_72 H9A_72 109.4 . . ?
O8_72 C9_72 H9B_72 109.4 . . ?
H9A_72 C9_72 H9B_72 109.5 . . ?
O8_72 C9_72 H9C_72 109.5 . . ?
H9A_72 C9_72 H9C_72 109.5 . . ?
H9B_72 C9_72 H9C_72 109.5 . . ?
C7_72 C6_72 C5_72 117.8(18) . . ?
C7_72 C6_72 H6_72 121.1 . . ?
C5_72 C6_72 H6_72 121.1 . . ?
C6_72 C7_72 O10_72 121.9(17) . . ?
C6_72 C7_72 C2_72 127.2(17) . . ?
O10_72 C7_72 C2_72 110.9(15) . . ?
C7_72 O10_72 C11_72 117.9(16) . . ?
O10_72 C11_72 H11A_72 109.5 . . ?
O10_72 C11_72 H11B_72 109.5 . . ?
H11A_72 C11_72 H11B_72 109.5 . . ?
O10_72 C11_72 H11C_72 109.5 . . ?
H11A_72 C11_72 H11C_72 109.5 . . ?
H11B_72 C11_72 H11C_72 109.5 . . ?
O_73 C_73 Fe01_20 153.6(19) . . ?
O_74 C_74 Fe02_20 161.3(17) . . ?
O_75 C_75 Fe02_20 167(2) . . ?
O_76 C_76 Fe02_20 174.4(19) . . ?
O_77 C_77 Fe02_50 155(2) . . ?
O_78 C_78 Fe02_50 133.4(19) . . ?
O_79 C_79 Fe01_50 161.4(19) . . ?
O_80 C_80 Fe01_50 168.4(19) . . ?
O_81 C_81 Fe01_20 160.3(17) . . ?
O_82 C_82 Fe01_20 176(2) . . ?
O_83 C_83 Fe01_50 172(2) . . ?
O_84 C_84 Fe02_50 150(2) . . ?
Cl3_85 C1_85 Cl2_85 109.4(10) . . ?
Cl3_85 C1_85 Cl1_85 101.0(10) . . ?
Cl2_85 C1_85 Cl1_85 109.5(10) . . ?
Cl3_85 C1_85 H1_85 112.1 . . ?
Cl2_85 C1_85 H1_85 112.1 . . ?
Cl1_85 C1_85 H1_85 112.1 . . ?
Cl1_86 C1_86 Cl2_86 109.6(15) . . ?
Cl1_86 C1_86 Cl3_86 111.2(14) . . ?
Cl2_86 C1_86 Cl3_86 103.8(13) . . ?
Cl1_86 C1_86 H1_86 110.7 . . ?
Cl2_86 C1_86 H1_86 110.7 . . ?
Cl3_86 C1_86 H1_86 110.7 . . ?
Cl2_87 C1_87 Cl3_87 108.6(13) . . ?
Cl2_87 C1_87 Cl1_87 114.0(14) . . ?
Cl3_87 C1_87 Cl1_87 108.4(13) . . ?
Cl2_87 C1_87 H1_87 108.6 . . ?
Cl3_87 C1_87 H1_87 108.6 . . ?
Cl1_87 C1_87 H1_87 108.6 . . ?
Cl1_88 C1_88 Cl2_88 103.9(10) . . ?
Cl1_88 C1_88 Cl3_88 109.9(13) . . ?
Cl2_88 C1_88 Cl3_88 103.8(11) . . ?
Cl1_88 C1_88 H1_88 112.8 . . ?
Cl2_88 C1_88 H1_88 112.8 . . ?
Cl3_88 C1_88 H1_88 112.8 . . ?

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.050


_chemical_properties_physical    Air-sensitive
