Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2006

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'R. W. Saalfrank'
'Mohammed S. Alam'
'Ingo Bernt'
'Frank W. Heinemann'
'Paul Muller'
'Andrei V. Postnikov'
'Holger Rupp'
'Andreas Scheurer'
'Volker Schunemann'
'Alfred Trautwein'

_publ_contact_author_name        'R. W. Saalfrank'
_publ_contact_author_address     
;
Institut fur Oranische Chemie
Universitat Erlangen-Nurnberg
Henkestrasse 42
Erlangen
D91054
GERMANY
;

_publ_contact_author_email       SAALFRANK@CHEMIE.UNI-ERLANGEN.DE

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
The {FeIII[FeIII(L)2]3} star-type single-molecule magnet:
Crystallization topology, Mossbauer studies, magnetization measurements,
scanning-tunneling spectroscopy, and theoretical calculations
;

# Attachment 'rs0302.cif'

data_rs0302
_database_code_depnum_ccdc_archive 'CCDC 289258'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H66 Fe4 N6 O12, 3(C H2 Cl2)'
_chemical_formula_sum            'C33 H72 Cl6 Fe4 N6 O12'
_chemical_formula_weight         1181.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.085(2)
_cell_length_b                   22.631(3)
_cell_length_c                   26.233(4)
_cell_angle_alpha                89.94(1)
_cell_angle_beta                 86.25(1)
_cell_angle_gamma                85.37(1)
_cell_volume                     10088(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    514
_cell_measurement_theta_min      6.00
_cell_measurement_theta_max      20.00

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4912
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS, Bruker-Nonius, 2002'

_exptl_special_details           
;
The low completeness of the data reflects the fact that the crystal
was lost due to an icing problem and no other suitable crystal of
this sample could be found.

;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       
;
\f- and \w-scans with 1.30\% and 38 sec per frame
;
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            102969
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_sigmaI/netI    0.1418
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         26.37
_reflns_number_total             33299
_reflns_number_gt                17408
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_cell_refinement       'EVALCCD (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Bruker-Nonius, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

Two significant residual electron density maxima are to be found in close
proximity to two of the CH2Cl2 solvate molecules and might indicate
disorder. Attempts to model split positions in these cases remained
unsuccessful.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+33.4746P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         33299
_refine_ls_number_parameters     2328
_refine_ls_number_restraints     1324
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.95857(5) 0.74252(4) 0.85540(3) 0.0083(2) Uani 1 1 d . A .
Fe11 Fe 0.96304(5) 0.61624(4) 0.91101(3) 0.0094(2) Uani 1 1 d . A .
Fe12 Fe 0.96703(5) 0.75009(4) 0.73321(3) 0.0094(2) Uani 1 1 d . A .
Fe13 Fe 0.95345(5) 0.86504(4) 0.91604(3) 0.0092(2) Uani 1 1 d . A .
N101 N 1.0407(3) 0.6154(2) 0.9833(2) 0.0133(11) Uani 1 1 d U A .
N102 N 0.8902(3) 0.5530(2) 0.8675(2) 0.0157(10) Uani 1 1 d U . .
N103 N 1.0641(3) 0.6862(2) 0.6963(2) 0.0167(11) Uani 1 1 d U A .
N104 N 0.8765(3) 0.8197(2) 0.70623(19) 0.0137(11) Uani 1 1 d U A .
N105 N 1.0386(3) 0.9271(2) 0.8779(2) 0.0140(11) Uani 1 1 d U A .
N106 N 0.8687(3) 0.8660(2) 0.9868(2) 0.0154(11) Uani 1 1 d U A .
O101 O 1.0164(2) 0.69150(18) 0.90509(16) 0.0122(10) Uani 1 1 d U . .
O102 O 0.8875(2) 0.60946(19) 0.96587(15) 0.0152(10) Uani 1 1 d U . .
O103 O 1.0430(3) 0.56227(19) 0.88089(17) 0.0203(11) Uani 1 1 d U . .
O104 O 0.8997(2) 0.67049(18) 0.86450(15) 0.0118(10) Uani 1 1 d U . .
O105 O 1.0241(2) 0.71669(18) 0.79302(15) 0.0109(10) Uani 1 1 d U . .
O106 O 0.9060(2) 0.69407(19) 0.70297(16) 0.0173(11) Uani 1 1 d U . .
O107 O 1.0328(2) 0.81078(19) 0.71194(16) 0.0137(10) Uani 1 1 d U . .
O108 O 0.8980(2) 0.77183(18) 0.79671(15) 0.0108(10) Uani 1 1 d U . .
O109 O 1.0189(2) 0.81273(18) 0.86520(15) 0.0117(10) Uani 1 1 d U . .
O110 O 0.8822(2) 0.92260(19) 0.88710(16) 0.0168(10) Uani 1 1 d U . .
O111 O 1.0245(2) 0.85971(19) 0.96916(16) 0.0166(11) Uani 1 1 d U . .
O112 O 0.8926(2) 0.79326(17) 0.90655(15) 0.0100(10) Uani 1 1 d U . .
C101 C 1.0760(4) 0.7047(3) 0.9376(2) 0.0157(13) Uani 1 1 d U A .
H10A H 1.0782 0.7482 0.9404 0.019 Uiso 1 1 calc R . .
H10B H 1.1279 0.6872 0.9237 0.019 Uiso 1 1 calc R . .
C102 C 1.0558(4) 0.6790(3) 0.9891(2) 0.0151(13) Uani 1 1 d U . .
H10C H 1.0998 0.6823 1.0114 0.018 Uiso 1 1 calc R A .
H10D H 1.0084 0.7013 1.0053 0.018 Uiso 1 1 calc R . .
C103 C 0.9877(4) 0.5955(3) 1.0245(2) 0.0140(13) Uani 1 1 d U . .
H10E H 1.0037 0.6098 1.0576 0.017 Uiso 1 1 calc R A .
H10F H 0.9915 0.5516 1.0252 0.017 Uiso 1 1 calc R . .
C104 C 0.9039(4) 0.6185(3) 1.0172(2) 0.0151(13) Uani 1 1 d U A .
H10G H 0.8674 0.5974 1.0402 0.018 Uiso 1 1 calc R . .
H10H H 0.8964 0.6613 1.0256 0.018 Uiso 1 1 calc R . .
C105 C 1.1156(4) 0.5782(3) 0.9793(3) 0.0184(15) Uani 1 1 d U . .
H10I H 1.1424 0.5813 1.0110 0.028 Uiso 1 1 calc R A .
H10J H 1.1491 0.5917 0.9506 0.028 Uiso 1 1 calc R . .
H10K H 1.1052 0.5368 0.9737 0.028 Uiso 1 1 calc R . .
C106 C 1.0269(4) 0.5184(3) 0.8459(3) 0.0213(13) Uani 1 1 d U A .
H10L H 1.0298 0.4792 0.8629 0.026 Uiso 0.800(6) 1 calc PR A 1
H10M H 1.0670 0.5168 0.8169 0.026 Uiso 0.800(6) 1 calc PR A 1
H10N H 1.0689 0.4856 0.8458 0.026 Uiso 0.200(6) 1 d PR A 2
H10O H 1.0269 0.5354 0.8112 0.026 Uiso 0.200(6) 1 d PR A 2
C107 C 0.9472(5) 0.5312(4) 0.8266(3) 0.0211(14) Uani 0.800(6) 1 d PU A 1
H10P H 0.9498 0.5612 0.7992 0.025 Uiso 0.800(6) 1 calc PR A 1
H10Q H 0.9298 0.4946 0.8118 0.025 Uiso 0.800(6) 1 calc PR A 1
C108 C 0.8244(5) 0.5904(4) 0.8478(3) 0.0200(15) Uani 0.800(6) 1 d PU A 1
H10R H 0.8044 0.5700 0.8185 0.024 Uiso 0.800(6) 1 calc PR A 1
H10S H 0.7811 0.5954 0.8748 0.024 Uiso 0.800(6) 1 calc PR A 1
C109 C 0.8467(3) 0.6491(2) 0.83144(19) 0.0176(13) Uani 1 1 d U A .
H10T H 0.8714 0.6465 0.7962 0.021 Uiso 0.800(6) 1 calc PR A 1
H10U H 0.7990 0.6771 0.8313 0.021 Uiso 0.800(6) 1 calc PR A 1
H10V H 0.8428 0.6744 0.8007 0.021 Uiso 0.200(6) 1 d PR A 2
H10W H 0.7937 0.6483 0.8490 0.021 Uiso 0.200(6) 1 d PR A 2
C110 C 0.8584(3) 0.5063(2) 0.89790(19) 0.0217(17) Uani 0.800(6) 1 d PRU A 1
H11A H 0.8286 0.4819 0.8765 0.033 Uiso 0.800(6) 1 calc PR A 1
H11B H 0.8234 0.5237 0.9260 0.033 Uiso 0.800(6) 1 calc PR A 1
H11C H 0.9015 0.4815 0.9119 0.033 Uiso 0.800(6) 1 calc PR A 1
C137 C 0.9482(3) 0.4943(2) 0.85957(19) 0.0188(19) Uani 0.200(6) 1 d PRU A 2
H13A H 0.9496 0.4706 0.8913 0.023 Uiso 0.200(6) 1 calc PR A 2
H13B H 0.9323 0.4694 0.8316 0.023 Uiso 0.200(6) 1 calc PR A 2
C138 C 0.8807(3) 0.5868(2) 0.81697(19) 0.0185(17) Uani 0.200(6) 1 d PRU A 2
H13C H 0.9323 0.5880 0.7976 0.022 Uiso 0.200(6) 1 calc PR A 2
H13D H 0.8447 0.5672 0.7956 0.022 Uiso 0.200(6) 1 calc PR A 2
C140 C 0.8067(3) 0.5411(2) 0.89647(19) 0.020(2) Uani 0.200(6) 1 d PRU A 2
H14A H 0.8158 0.5195 0.9283 0.030 Uiso 0.200(6) 1 calc PR A 2
H14B H 0.7771 0.5174 0.8744 0.030 Uiso 0.200(6) 1 calc PR A 2
H14C H 0.7765 0.5790 0.9043 0.030 Uiso 0.200(6) 1 calc PR A 2
C111 C 1.0934(4) 0.6780(3) 0.7870(2) 0.0149(13) Uani 1 1 d U A .
H11D H 1.0811 0.6367 0.7941 0.018 Uiso 1 1 calc R . .
H11E H 1.1321 0.6890 0.8111 0.018 Uiso 1 1 calc R . .
C112 C 1.1272(4) 0.6830(3) 0.7328(2) 0.0199(14) Uani 1 1 d U . .
H11F H 1.1563 0.7191 0.7294 0.024 Uiso 1 1 calc R A .
H11G H 1.1647 0.6483 0.7244 0.024 Uiso 1 1 calc R . .
C113 C 1.0263(4) 0.6305(3) 0.6945(3) 0.0232(14) Uani 1 1 d U . .
H11H H 1.0230 0.6124 0.7288 0.028 Uiso 1 1 calc R A .
H11I H 1.0572 0.6023 0.6707 0.028 Uiso 1 1 calc R . .
C114 C 0.9437(4) 0.6448(3) 0.6761(3) 0.0206(14) Uani 1 1 d U A .
H11J H 0.9474 0.6535 0.6391 0.025 Uiso 1 1 calc R . .
H11K H 0.9124 0.6101 0.6816 0.025 Uiso 1 1 calc R . .
C115 C 1.0951(4) 0.7044(3) 0.6464(3) 0.0255(16) Uani 1 1 d U . .
H11L H 1.1364 0.6747 0.6332 0.038 Uiso 1 1 calc R A .
H11M H 1.1172 0.7428 0.6494 0.038 Uiso 1 1 calc R . .
H11N H 1.0526 0.7080 0.6230 0.038 Uiso 1 1 calc R . .
C116 C 1.0009(4) 0.8642(3) 0.6929(3) 0.0163(13) Uani 1 1 d U A .
H11O H 1.0052 0.8629 0.6551 0.020 Uiso 1 1 calc R . .
H11P H 1.0312 0.8969 0.7041 0.020 Uiso 1 1 calc R . .
C117 C 0.9154(4) 0.8761(3) 0.7117(3) 0.0153(13) Uani 1 1 d U . .
H11Q H 0.9114 0.8889 0.7479 0.018 Uiso 1 1 calc R A .
H11R H 0.8896 0.9078 0.6912 0.018 Uiso 1 1 calc R . .
C118 C 0.8069(4) 0.8169(3) 0.7414(2) 0.0107(13) Uani 1 1 d U . .
H11S H 0.7786 0.7821 0.7329 0.013 Uiso 1 1 calc R A .
H11T H 0.7709 0.8530 0.7377 0.013 Uiso 1 1 calc R . .
C119 C 0.8305(4) 0.8121(3) 0.7963(2) 0.0125(13) Uani 1 1 d U A .
H11U H 0.8421 0.8514 0.8090 0.015 Uiso 1 1 calc R . .
H11V H 0.7871 0.7976 0.8186 0.015 Uiso 1 1 calc R . .
C120 C 0.8567(4) 0.8116(3) 0.6527(2) 0.0187(15) Uani 1 1 d U . .
H12A H 0.8175 0.8432 0.6437 0.028 Uiso 1 1 calc R A .
H12B H 0.8353 0.7730 0.6492 0.028 Uiso 1 1 calc R . .
H12C H 0.9043 0.8131 0.6299 0.028 Uiso 1 1 calc R . .
C121 C 1.0832(4) 0.8329(3) 0.8351(2) 0.0125(13) Uani 1 1 d U A .
H12D H 1.0674 0.8423 0.8002 0.015 Uiso 1 1 calc R . .
H12E H 1.1273 0.8017 0.8327 0.015 Uiso 1 1 calc R . .
C122 C 1.1086(4) 0.8881(3) 0.8603(3) 0.0149(13) Uani 1 1 d U . .
H12F H 1.1399 0.8766 0.8897 0.018 Uiso 1 1 calc R A .
H12G H 1.1421 0.9096 0.8355 0.018 Uiso 1 1 calc R . .
C123 C 0.9933(4) 0.9523(3) 0.8363(2) 0.0166(13) Uani 1 1 d U . .
H12H H 0.9931 0.9228 0.8085 0.020 Uiso 1 1 calc R A .
H12I H 1.0174 0.9877 0.8223 0.020 Uiso 1 1 calc R . .
C124 C 0.9095(4) 0.9693(3) 0.8576(3) 0.0179(14) Uani 1 1 d U A .
H12J H 0.9083 1.0055 0.8789 0.022 Uiso 1 1 calc R . .
H12K H 0.8750 0.9779 0.8292 0.022 Uiso 1 1 calc R . .
C125 C 1.0614(4) 0.9734(3) 0.9121(3) 0.0186(15) Uani 1 1 d U . .
H12L H 1.0978 0.9982 0.8934 0.028 Uiso 1 1 calc R A .
H12M H 1.0871 0.9547 0.9410 0.028 Uiso 1 1 calc R . .
H12N H 1.0143 0.9980 0.9248 0.028 Uiso 1 1 calc R . .
C126 C 0.9973(4) 0.8576(3) 1.0213(2) 0.0178(14) Uani 1 1 d U A .
H12O H 0.9951 0.8977 1.0367 0.021 Uiso 1 1 calc R . .
H12P H 1.0339 0.8309 1.0402 0.021 Uiso 1 1 calc R . .
C127 C 0.9161(4) 0.8350(3) 1.0249(3) 0.0202(14) Uani 1 1 d U . .
H12Q H 0.9202 0.7917 1.0183 0.024 Uiso 1 1 calc R A .
H12R H 0.8909 0.8424 1.0596 0.024 Uiso 1 1 calc R . .
C128 C 0.8016(4) 0.8330(3) 0.9729(3) 0.0176(14) Uani 1 1 d U . .
H12S H 0.7658 0.8588 0.9527 0.021 Uiso 1 1 calc R A .
H12T H 0.7717 0.8210 1.0043 0.021 Uiso 1 1 calc R . .
C129 C 0.8321(4) 0.7784(3) 0.9418(2) 0.0133(13) Uani 1 1 d U A .
H12U H 0.8523 0.7467 0.9648 0.016 Uiso 1 1 calc R . .
H12V H 0.7888 0.7633 0.9235 0.016 Uiso 1 1 calc R . .
C130 C 0.8413(4) 0.9268(3) 1.0037(3) 0.0241(16) Uani 1 1 d U . .
H13E H 0.8051 0.9252 1.0341 0.036 Uiso 1 1 calc R A .
H13F H 0.8140 0.9475 0.9763 0.036 Uiso 1 1 calc R . .
H13G H 0.8866 0.9482 1.0119 0.036 Uiso 1 1 calc R . .
Fe2 Fe 0.97409(5) 0.75674(4) 0.35176(3) 0.0111(2) Uani 1 1 d . B .
Fe21 Fe 0.97962(5) 0.76305(4) 0.22963(4) 0.0129(2) Uani 1 1 d . B .
Fe22 Fe 0.99234(6) 0.62859(4) 0.40353(4) 0.0150(2) Uani 1 1 d . B .
Fe23 Fe 0.95512(5) 0.87550(4) 0.41887(3) 0.0095(2) Uani 1 1 d . B .
N201 N 1.0583(3) 0.8331(2) 0.1976(2) 0.0243(12) Uani 1 1 d DU . .
N202 N 0.9014(3) 0.6966(2) 0.1968(2) 0.0185(11) Uani 1 1 d U . .
N203 N 1.0900(3) 0.5688(3) 0.3615(2) 0.0247(12) Uani 1 1 d U B .
N204 N 0.9057(3) 0.6218(2) 0.4735(2) 0.0220(11) Uani 1 1 d U . .
N205 N 1.0337(3) 0.8678(2) 0.4892(2) 0.0138(11) Uani 1 1 d U B .
N206 N 0.8681(3) 0.9474(2) 0.38433(19) 0.0130(11) Uani 1 1 d U B .
O201 O 1.0340(2) 0.78753(18) 0.29120(16) 0.0162(11) Uani 1 1 d U . .
O202 O 0.9035(3) 0.8215(2) 0.20632(17) 0.0224(11) Uani 1 1 d U . .
O203 O 1.0568(3) 0.70488(19) 0.20037(17) 0.0206(11) Uani 1 1 d U . .
O204 O 0.9179(2) 0.73458(18) 0.29144(15) 0.0128(10) Uani 1 1 d U . .
O205 O 1.0470(2) 0.68419(19) 0.35567(16) 0.0156(10) Uani 1 1 d U . .
O206 O 0.9321(3) 0.5744(2) 0.37067(18) 0.0278(12) Uani 1 1 d U . .
O207 O 1.0613(3) 0.6274(2) 0.45777(16) 0.0219(11) Uani 1 1 d U . .
O208 O 0.9194(2) 0.70285(18) 0.39941(16) 0.0144(10) Uani 1 1 d U . .
O209 O 1.0249(2) 0.80066(19) 0.40468(16) 0.0144(10) Uani 1 1 d U . .
O210 O 0.8789(2) 0.87191(19) 0.47419(16) 0.0150(10) Uani 1 1 d U . .
O211 O 1.0248(2) 0.93114(19) 0.39287(16) 0.0144(10) Uani 1 1 d U . .
O212 O 0.9035(2) 0.82984(18) 0.36655(15) 0.0116(10) Uani 1 1 d U . .
C201 C 1.0913(4) 0.8289(3) 0.2870(3) 0.0211(14) Uani 1 1 d U B .
H20A H 1.1445 0.8085 0.2803 0.025 Uiso 0.657(7) 1 calc PR B 1
H20B H 1.0905 0.8525 0.3188 0.025 Uiso 0.657(7) 1 calc PR B 1
H20C H 1.0654 0.8692 0.2930 0.025 Uiso 0.343(7) 1 calc PR B 2
H20D H 1.1289 0.8208 0.3138 0.025 Uiso 0.343(7) 1 calc PR B 2
C202 C 1.0678(6) 0.8716(5) 0.2389(4) 0.0200(15) Uani 0.657(7) 1 d PU B 1
H20E H 1.0183 0.8963 0.2476 0.024 Uiso 0.657(7) 1 calc PR B 1
H20F H 1.1100 0.8980 0.2299 0.024 Uiso 0.657(7) 1 calc PR B 1
C203 C 1.0073(4) 0.8647(4) 0.1594(3) 0.0226(17) Uani 0.657(7) 1 d PDU B 1
H20G H 1.0282 0.9028 0.1493 0.027 Uiso 0.657(7) 1 calc PR B 1
H20H H 1.0056 0.8400 0.1284 0.027 Uiso 0.657(7) 1 calc PR B 1
C232 C 1.1317(11) 0.8271(9) 0.2403(7) 0.019(2) Uani 0.343(7) 1 d PU B 2
H23A H 1.1648 0.7893 0.2353 0.023 Uiso 0.343(7) 1 calc PR B 2
H23B H 1.1657 0.8605 0.2364 0.023 Uiso 0.343(7) 1 calc PR B 2
C233 C 1.0103(9) 0.8889(7) 0.2079(8) 0.0225(19) Uani 0.343(7) 1 d PDU B 2
H23C H 1.0334 0.9224 0.1897 0.027 Uiso 0.343(7) 1 calc PR B 2
H23D H 1.0043 0.8979 0.2449 0.027 Uiso 0.343(7) 1 calc PR B 2
C204 C 0.9264(4) 0.8752(3) 0.1858(3) 0.0260(15) Uani 1 1 d DU B .
H20I H 0.9270 0.9049 0.2134 0.031 Uiso 0.657(7) 1 calc PR B 1
H20J H 0.8885 0.8906 0.1610 0.031 Uiso 0.657(7) 1 calc PR B 1
H20K H 0.8859 0.9077 0.1954 0.031 Uiso 0.343(7) 1 calc PR B 2
H20L H 0.9321 0.8724 0.1480 0.031 Uiso 0.343(7) 1 calc PR B 2
C205 C 1.1206(5) 0.8143(3) 0.1621(3) 0.0441(19) Uani 1 1 d U B .
H20M H 1.1501 0.8482 0.1519 0.066 Uiso 1 1 calc R . .
H20N H 1.0993 0.7976 0.1319 0.066 Uiso 1 1 calc R . .
H20O H 1.1556 0.7841 0.1777 0.066 Uiso 1 1 calc R . .
C206 C 1.0345(4) 0.6542(3) 0.1767(3) 0.0252(14) Uani 1 1 d U B .
H20P H 1.0722 0.6201 0.1837 0.030 Uiso 1 1 calc R . .
H20Q H 1.0359 0.6602 0.1393 0.030 Uiso 1 1 calc R . .
C207 C 0.9527(4) 0.6410(3) 0.1961(3) 0.0222(14) Uani 1 1 d U B .
H20R H 0.9323 0.6116 0.1736 0.027 Uiso 1 1 calc R . .
H20S H 0.9538 0.6243 0.2310 0.027 Uiso 1 1 calc R . .
C208 C 0.8329(4) 0.6957(3) 0.2339(2) 0.0161(13) Uani 1 1 d U B .
H20T H 0.8045 0.6602 0.2278 0.019 Uiso 1 1 calc R . .
H20U H 0.7964 0.7312 0.2292 0.019 Uiso 1 1 calc R . .
C209 C 0.8586(4) 0.6946(3) 0.2884(2) 0.0162(13) Uani 1 1 d U B .
H20V H 0.8133 0.7066 0.3126 0.019 Uiso 1 1 calc R . .
H20W H 0.8794 0.6541 0.2973 0.019 Uiso 1 1 calc R . .
C210 C 0.8772(4) 0.7105(3) 0.1452(3) 0.0250(16) Uani 1 1 d U B .
H21A H 0.8441 0.6802 0.1341 0.037 Uiso 1 1 calc R . .
H21B H 0.9240 0.7114 0.1216 0.037 Uiso 1 1 calc R . .
H21C H 0.8473 0.7494 0.1455 0.037 Uiso 1 1 calc R . .
C211 C 1.1144(4) 0.6657(3) 0.3234(3) 0.0198(14) Uani 1 1 d U B .
H21D H 1.1525 0.6965 0.3225 0.024 Uiso 1 1 calc R . .
H21E H 1.0992 0.6594 0.2882 0.024 Uiso 1 1 calc R . .
C212 C 1.1514(4) 0.6083(3) 0.3446(3) 0.0229(14) Uani 1 1 d U . .
H21F H 1.1876 0.5881 0.3179 0.027 Uiso 1 1 calc R B .
H21G H 1.1824 0.6173 0.3738 0.027 Uiso 1 1 calc R . .
C213 C 1.0488(4) 0.5456(3) 0.3188(3) 0.0308(15) Uani 1 1 d U . .
H21H H 1.0799 0.5106 0.3032 0.037 Uiso 1 1 calc R B .
H21I H 1.0423 0.5763 0.2921 0.037 Uiso 1 1 calc R . .
C214 C 0.9693(4) 0.5285(3) 0.3396(3) 0.0315(15) Uani 1 1 d U B .
H21J H 0.9363 0.5210 0.3110 0.038 Uiso 1 1 calc R . .
H21K H 0.9758 0.4916 0.3597 0.038 Uiso 1 1 calc R . .
C215 C 1.1230(4) 0.5194(3) 0.3925(3) 0.0306(17) Uani 1 1 d U . .
H21L H 1.1642 0.4960 0.3719 0.046 Uiso 1 1 calc R B .
H21M H 1.0812 0.4942 0.4036 0.046 Uiso 1 1 calc R . .
H21N H 1.1455 0.5354 0.4225 0.046 Uiso 1 1 calc R . .
C216 C 1.0332(4) 0.6239(3) 0.5089(3) 0.0243(14) Uani 1 1 d U B .
H21O H 1.0638 0.6481 0.5306 0.029 Uiso 0.693(6) 1 calc PR C 1
H21P H 1.0391 0.5823 0.5207 0.029 Uiso 0.693(6) 1 calc PR C 1
H21Q H 1.0249 0.6646 0.5232 0.029 Uiso 0.307(6) 1 d PR C 2
H21R H 1.0738 0.6018 0.5284 0.029 Uiso 0.307(6) 1 d PR C 2
C217 C 0.9457(6) 0.6472(5) 0.5135(4) 0.0238(15) Uani 0.693(6) 1 d PU B 1
H21S H 0.9214 0.6364 0.5471 0.029 Uiso 0.693(6) 1 calc PR C 1
H21T H 0.9409 0.6910 0.5107 0.029 Uiso 0.693(6) 1 calc PR C 1
C218 C 0.8341(6) 0.6583(4) 0.4600(4) 0.0208(16) Uani 0.693(6) 1 d PU B 1
H21U H 0.7995 0.6673 0.4913 0.025 Uiso 0.693(6) 1 calc PR C 1
H21V H 0.8047 0.6357 0.4364 0.025 Uiso 0.693(6) 1 calc PR C 1
C237 C 0.9619(13) 0.5985(11) 0.5165(9) 0.0231(19) Uani 0.307(6) 1 d PU B 2
H23E H 0.9371 0.6095 0.5507 0.028 Uiso 0.307(6) 1 calc PR C 2
H23F H 0.9708 0.5548 0.5147 0.028 Uiso 0.307(6) 1 calc PR C 2
C238 C 0.8775(14) 0.6829(10) 0.4875(9) 0.0223(17) Uani 0.307(6) 1 d PU B 2
H23G H 0.9191 0.7031 0.5034 0.027 Uiso 0.307(6) 1 calc PR C 2
H23H H 0.8308 0.6834 0.5120 0.027 Uiso 0.307(6) 1 calc PR C 2
C219 C 0.8551(4) 0.7149(3) 0.4353(3) 0.0197(13) Uani 1 1 d U B .
H21W H 0.8095 0.7334 0.4180 0.024 Uiso 0.693(6) 1 calc PR C 1
H21X H 0.8692 0.7430 0.4615 0.024 Uiso 0.693(6) 1 calc PR C 1
H21Y H 0.8071 0.6996 0.4229 0.024 Uiso 0.307(6) 1 d PR C 2
H21Z H 0.8452 0.7582 0.4408 0.024 Uiso 0.307(6) 1 d PR C 2
C220 C 0.8864(7) 0.5608(5) 0.4839(4) 0.0270(19) Uani 0.693(6) 1 d PU C 1
H22A H 0.8590 0.5461 0.4553 0.041 Uiso 0.693(6) 1 calc PR C 1
H22B H 0.8524 0.5600 0.5154 0.041 Uiso 0.693(6) 1 calc PR C 1
H22C H 0.9350 0.5355 0.4878 0.041 Uiso 0.693(6) 1 calc PR C 1
C240 C 0.8416(14) 0.5809(11) 0.4742(9) 0.024(2) Uiso 0.307(6) 1 d PU C 2
H24A H 0.8641 0.5407 0.4652 0.037 Uiso 0.307(6) 1 calc PR C 2
H24B H 0.8037 0.5943 0.4493 0.037 Uiso 0.307(6) 1 calc PR C 2
H24C H 0.8150 0.5808 0.5084 0.037 Uiso 0.307(6) 1 calc PR C 2
C221 C 1.0879(4) 0.7841(3) 0.4352(2) 0.0170(13) Uani 1 1 d U B .
H22D H 1.1357 0.8030 0.4224 0.020 Uiso 1 1 calc R . .
H22E H 1.0998 0.7406 0.4343 0.020 Uiso 1 1 calc R . .
C222 C 1.0627(4) 0.8050(3) 0.4897(3) 0.0178(14) Uani 1 1 d U . .
H22F H 1.0207 0.7810 0.5043 0.021 Uiso 1 1 calc R B .
H22G H 1.1080 0.7995 0.5114 0.021 Uiso 1 1 calc R . .
C223 C 0.9776(4) 0.8839(3) 0.5326(2) 0.0157(13) Uani 1 1 d U . .
H22H H 0.9706 0.9276 0.5363 0.019 Uiso 1 1 calc R B .
H22I H 0.9981 0.8672 0.5645 0.019 Uiso 1 1 calc R . .
C224 C 0.8999(4) 0.8600(3) 0.5238(2) 0.0144(13) Uani 1 1 d U B .
H22J H 0.9037 0.8166 0.5295 0.017 Uiso 1 1 calc R . .
H22K H 0.8587 0.8784 0.5485 0.017 Uiso 1 1 calc R . .
C225 C 1.1006(4) 0.9063(3) 0.4885(3) 0.0175(15) Uani 1 1 d U . .
H22L H 1.1292 0.8993 0.5194 0.026 Uiso 1 1 calc R B .
H22M H 1.0803 0.9480 0.4873 0.026 Uiso 1 1 calc R . .
H22N H 1.1362 0.8968 0.4583 0.026 Uiso 1 1 calc R . .
C226 C 0.9994(4) 0.9802(3) 0.3634(2) 0.0132(13) Uani 1 1 d U B .
H22O H 1.0046 0.9694 0.3267 0.016 Uiso 1 1 calc R . .
H22P H 1.0324 1.0133 0.3687 0.016 Uiso 1 1 calc R . .
C227 C 0.9146(4) 0.9992(3) 0.3791(3) 0.0149(13) Uani 1 1 d U . .
H22Q H 0.9116 1.0208 0.4120 0.018 Uiso 1 1 calc R B .
H22R H 0.8926 1.0263 0.3531 0.018 Uiso 1 1 calc R . .
C228 C 0.8524(4) 0.9219(3) 0.3344(2) 0.0148(13) Uani 1 1 d U . .
H22S H 0.8973 0.9271 0.3094 0.018 Uiso 1 1 calc R B .
H22T H 0.8047 0.9430 0.3214 0.018 Uiso 1 1 calc R . .
C229 C 0.8405(4) 0.8566(3) 0.3403(2) 0.0140(13) Uani 1 1 d U B .
H22U H 0.7899 0.8515 0.3598 0.017 Uiso 1 1 calc R . .
H22V H 0.8392 0.8379 0.3063 0.017 Uiso 1 1 calc R . .
C230 C 0.7934(4) 0.9632(3) 0.4147(3) 0.0177(15) Uani 1 1 d U . .
H23I H 0.7617 0.9934 0.3966 0.027 Uiso 1 1 calc R B .
H23J H 0.8047 0.9788 0.4480 0.027 Uiso 1 1 calc R . .
H23K H 0.7643 0.9279 0.4196 0.027 Uiso 1 1 calc R . .
Fe3 Fe 0.47347(5) 0.74372(4) 0.34378(3) 0.0105(2) Uani 1 1 d . E .
Fe31 Fe 0.47839(5) 0.75390(4) 0.22202(4) 0.0121(2) Uani 1 1 d . E .
Fe32 Fe 0.45656(5) 0.86391(4) 0.40887(3) 0.0099(2) Uani 1 1 d . E .
Fe33 Fe 0.49341(6) 0.61805(4) 0.39942(4) 0.0136(2) Uani 1 1 d . E .
N301 N 0.5757(3) 0.6882(2) 0.18296(19) 0.0143(11) Uani 1 1 d U E .
N302 N 0.3845(3) 0.8264(2) 0.1977(2) 0.0183(11) Uani 1 1 d U . .
N303 N 0.5390(3) 0.9312(2) 0.37559(19) 0.0114(11) Uani 1 1 d U E .
N304 N 0.3674(3) 0.8591(2) 0.4772(2) 0.0155(11) Uani 1 1 d U E .
N305 N 0.5751(3) 0.6202(3) 0.4657(2) 0.0204(11) Uani 1 1 d U . .
N306 N 0.4251(3) 0.5501(2) 0.3607(2) 0.0219(12) Uani 1 1 d U . .
O301 O 0.5384(2) 0.72048(18) 0.28035(15) 0.0133(10) Uani 1 1 d U . .
O302 O 0.4175(3) 0.70008(19) 0.18971(17) 0.0207(11) Uani 1 1 d U . .
O303 O 0.5421(3) 0.81512(19) 0.19994(17) 0.0198(11) Uani 1 1 d U . .
O304 O 0.4098(2) 0.77209(18) 0.28651(16) 0.0149(10) Uani 1 1 d U . .
O305 O 0.5263(2) 0.81725(18) 0.35545(15) 0.0122(10) Uani 1 1 d U . .
O306 O 0.3838(2) 0.92077(18) 0.38123(16) 0.0159(10) Uani 1 1 d U . .
O307 O 0.5243(2) 0.85833(19) 0.46377(16) 0.0155(10) Uani 1 1 d U . .
O308 O 0.4037(2) 0.78928(18) 0.39605(16) 0.0130(10) Uani 1 1 d U . .
O309 O 0.5397(2) 0.69626(19) 0.39112(16) 0.0163(10) Uani 1 1 d U . .
O310 O 0.4208(2) 0.6124(2) 0.45689(16) 0.0201(11) Uani 1 1 d U . .
O311 O 0.5770(3) 0.5686(2) 0.36616(18) 0.0243(11) Uani 1 1 d U . .
O312 O 0.4230(2) 0.66783(18) 0.35430(16) 0.0152(10) Uani 1 1 d U . .
C301 C 0.6054(4) 0.6800(3) 0.2725(2) 0.0162(13) Uani 1 1 d U E .
H30A H 0.6094 0.6525 0.3017 0.019 Uiso 1 1 calc R . .
H30B H 0.6537 0.7015 0.2691 0.019 Uiso 1 1 calc R . .
C302 C 0.5963(4) 0.6459(3) 0.2239(2) 0.0167(13) Uani 1 1 d U . .
H30C H 0.6461 0.6222 0.2137 0.020 Uiso 1 1 calc R E .
H30D H 0.5544 0.6184 0.2297 0.020 Uiso 1 1 calc R . .
C303 C 0.5344(4) 0.6613(3) 0.1423(3) 0.0195(14) Uani 1 1 d U . .
H30E H 0.5630 0.6231 0.1314 0.023 Uiso 1 1 calc R E .
H30F H 0.5328 0.6879 0.1124 0.023 Uiso 1 1 calc R . .
C304 C 0.4518(4) 0.6509(3) 0.1621(3) 0.0225(14) Uani 1 1 d U E .
H30G H 0.4197 0.6433 0.1331 0.027 Uiso 1 1 calc R . .
H30H H 0.4529 0.6156 0.1844 0.027 Uiso 1 1 calc R . .
C305 C 0.6461(4) 0.7137(3) 0.1614(3) 0.0192(15) Uani 1 1 d U . .
H30I H 0.6828 0.6822 0.1460 0.029 Uiso 1 1 calc R E .
H30J H 0.6712 0.7335 0.1884 0.029 Uiso 1 1 calc R . .
H30K H 0.6315 0.7426 0.1351 0.029 Uiso 1 1 calc R . .
C306 C 0.5089(4) 0.8705(3) 0.1848(3) 0.0193(13) Uani 1 1 d U E .
H30L H 0.5100 0.8724 0.1471 0.023 Uiso 0.67 1 calc PR D 1
H30M H 0.5398 0.9023 0.1970 0.023 Uiso 0.67 1 calc PR D 1
H30N H 0.5482 0.8906 0.1632 0.023 Uiso 0.33 1 d PR D 2
H30O H 0.4945 0.8954 0.2156 0.023 Uiso 0.33 1 d PR D 2
C307 C 0.4199(6) 0.8802(4) 0.2084(4) 0.0186(15) Uani 0.67 1 d PU E 1
H30P H 0.4185 0.8872 0.2457 0.022 Uiso 0.67 1 calc PR E 1
H30Q H 0.3917 0.9145 0.1923 0.022 Uiso 0.67 1 calc PR E 1
C308 C 0.3129(6) 0.8192(5) 0.2375(4) 0.0166(16) Uani 0.67 1 d PU E 1
H30R H 0.2747 0.8544 0.2366 0.020 Uiso 0.67 1 calc PR E 1
H30S H 0.2858 0.7838 0.2288 0.020 Uiso 0.67 1 calc PR E 1
C337 C 0.4400(11) 0.8645(9) 0.1584(8) 0.0176(18) Uani 0.33 1 d PU E 2
H33A H 0.4529 0.8430 0.1257 0.021 Uiso 0.33 1 calc PR E 2
H33B H 0.4133 0.9039 0.1513 0.021 Uiso 0.33 1 calc PR E 2
C338 C 0.3579(12) 0.8587(9) 0.2394(7) 0.0175(16) Uani 0.33 1 d PU E 2
H33C H 0.3087 0.8827 0.2325 0.021 Uiso 0.33 1 calc PR E 2
H33D H 0.3975 0.8860 0.2482 0.021 Uiso 0.33 1 calc PR E 2
C309 C 0.3414(4) 0.8127(3) 0.2875(3) 0.0186(13) Uani 1 1 d U E .
H30T H 0.3543 0.8518 0.3001 0.022 Uiso 0.67 1 calc PR F 1
H30U H 0.2999 0.7981 0.3113 0.022 Uiso 0.67 1 calc PR F 1
H30V H 0.3338 0.8342 0.3205 0.022 Uiso 0.33 1 d PR F 2
H30W H 0.2941 0.7915 0.2824 0.022 Uiso 0.33 1 d PR F 2
C310 C 0.3582(6) 0.8197(5) 0.1492(4) 0.0182(17) Uani 0.67 1 d PU E 1
H31A H 0.3356 0.7815 0.1469 0.027 Uiso 0.67 1 calc PR E 1
H31B H 0.4025 0.8212 0.1237 0.027 Uiso 0.67 1 calc PR E 1
H31C H 0.3180 0.8518 0.1429 0.027 Uiso 0.67 1 calc PR E 1
C340 C 0.3225(12) 0.8079(9) 0.1631(8) 0.019(2) Uiso 0.33 1 d PU E 2
H34A H 0.3484 0.7852 0.1340 0.028 Uiso 0.33 1 calc PR E 2
H34B H 0.2930 0.8433 0.1506 0.028 Uiso 0.33 1 calc PR E 2
H34C H 0.2864 0.7833 0.1824 0.028 Uiso 0.33 1 calc PR E 2
C311 C 0.5899(4) 0.8409(3) 0.3285(2) 0.0117(13) Uani 1 1 d U E .
H31D H 0.5757 0.8516 0.2935 0.014 Uiso 1 1 calc R . .
H31E H 0.6358 0.8111 0.3259 0.014 Uiso 1 1 calc R . .
C312 C 0.6104(4) 0.8958(3) 0.3568(2) 0.0128(13) Uani 1 1 d U . .
H31F H 0.6419 0.8836 0.3860 0.015 Uiso 1 1 calc R E .
H31G H 0.6425 0.9201 0.3336 0.015 Uiso 1 1 calc R . .
C313 C 0.4932(4) 0.9577(3) 0.3346(2) 0.0137(13) Uani 1 1 d U . .
H31H H 0.4958 0.9301 0.3052 0.016 Uiso 1 1 calc R E .
H31I H 0.5153 0.9949 0.3228 0.016 Uiso 1 1 calc R . .
C314 C 0.4084(4) 0.9707(3) 0.3549(3) 0.0176(13) Uani 1 1 d U E .
H31J H 0.4039 1.0054 0.3782 0.021 Uiso 1 1 calc R . .
H31K H 0.3745 0.9800 0.3262 0.021 Uiso 1 1 calc R . .
C315 C 0.5576(4) 0.9760(3) 0.4127(2) 0.0173(14) Uani 1 1 d U . .
H31L H 0.5929 1.0032 0.3959 0.026 Uiso 1 1 calc R E .
H31M H 0.5834 0.9563 0.4411 0.026 Uiso 1 1 calc R . .
H31N H 0.5089 0.9984 0.4257 0.026 Uiso 1 1 calc R . .
C316 C 0.4940(4) 0.8521(3) 0.5144(2) 0.0176(13) Uani 1 1 d U E .
H31O H 0.4894 0.8911 0.5319 0.021 Uiso 1 1 calc R . .
H31P H 0.5306 0.8250 0.5330 0.021 Uiso 1 1 calc R . .
C317 C 0.4144(4) 0.8277(3) 0.5157(2) 0.0164(13) Uani 1 1 d U . .
H31Q H 0.4205 0.7847 0.5080 0.020 Uiso 1 1 calc R E .
H31R H 0.3874 0.8335 0.5501 0.020 Uiso 1 1 calc R . .
C318 C 0.3049(4) 0.8246(3) 0.4594(3) 0.0181(13) Uani 1 1 d U . .
H31S H 0.2705 0.8499 0.4379 0.022 Uiso 1 1 calc R E .
H31T H 0.2722 0.8113 0.4891 0.022 Uiso 1 1 calc R . .
C319 C 0.3415(4) 0.7706(3) 0.4285(2) 0.0164(13) Uani 1 1 d U E .
H31U H 0.3616 0.7393 0.4518 0.020 Uiso 1 1 calc R . .
H31V H 0.3015 0.7543 0.4081 0.020 Uiso 1 1 calc R . .
C320 C 0.3343(4) 0.9181(3) 0.4966(3) 0.0186(15) Uani 1 1 d U . .
H32A H 0.2967 0.9130 0.5258 0.028 Uiso 1 1 calc R E .
H32B H 0.3074 0.9396 0.4694 0.028 Uiso 1 1 calc R . .
H32C H 0.3769 0.9408 0.5073 0.028 Uiso 1 1 calc R . .
C321 C 0.5974(4) 0.7148(3) 0.4230(3) 0.0197(13) Uani 1 1 d U E .
H32D H 0.5722 0.7421 0.4498 0.024 Uiso 0.799(6) 1 calc PR G 1
H32E H 0.6369 0.7360 0.4025 0.024 Uiso 0.799(6) 1 calc PR G 1
H32F H 0.5918 0.7583 0.4277 0.024 Uiso 0.201(6) 1 calc PR G 2
H32G H 0.6511 0.7029 0.4081 0.024 Uiso 0.201(6) 1 calc PR G 2
C322 C 0.6359(5) 0.6621(4) 0.4467(3) 0.0182(14) Uani 0.799(6) 1 d PU E 1
H32H H 0.6652 0.6745 0.4757 0.022 Uiso 0.799(6) 1 calc PR G 1
H32I H 0.6741 0.6414 0.4215 0.022 Uiso 0.799(6) 1 calc PR G 1
C323 C 0.5224(5) 0.6461(4) 0.5064(3) 0.0222(14) Uani 0.799(6) 1 d PU E 1
H32J H 0.5120 0.6892 0.5009 0.027 Uiso 0.799(6) 1 calc PR G 1
H32K H 0.5460 0.6400 0.5397 0.027 Uiso 0.799(6) 1 calc PR G 1
C332 C 0.581(2) 0.6813(15) 0.4772(13) 0.0200(16) Uani 0.201(6) 1 d PU E 2
H33L H 0.6241 0.6858 0.4997 0.024 Uiso 0.201(6) 1 calc PR G 2
H33M H 0.5309 0.6984 0.4948 0.024 Uiso 0.201(6) 1 calc PR G 2
C333 C 0.5154(19) 0.5978(17) 0.5147(13) 0.0218(18) Uani 0.201(6) 1 d PU E 2
H33N H 0.5213 0.5541 0.5176 0.026 Uiso 0.201(6) 1 calc PR G 2
H33O H 0.5295 0.6151 0.5472 0.026 Uiso 0.201(6) 1 calc PR G 2
C335 C 0.644(2) 0.5800(16) 0.4683(14) 0.022(2) Uani 0.201(6) 1 d PU G 2
H33E H 0.6310 0.5400 0.4591 0.033 Uiso 0.201(6) 1 calc PR G 2
H33F H 0.6611 0.5797 0.5032 0.033 Uiso 0.201(6) 1 calc PR G 2
H33G H 0.6856 0.5926 0.4445 0.033 Uiso 0.201(6) 1 calc PR G 2
C324 C 0.4448(4) 0.6150(3) 0.5061(3) 0.0249(13) Uani 1 1 d U E .
H32L H 0.4530 0.5744 0.5199 0.030 Uiso 0.799(6) 1 calc PR G 1
H32M H 0.4034 0.6373 0.5283 0.030 Uiso 0.799(6) 1 calc PR G 1
H32N H 0.4351 0.6567 0.5178 0.030 Uiso 0.201(6) 1 calc PR G 2
H32O H 0.4099 0.5914 0.5281 0.030 Uiso 0.201(6) 1 calc PR G 2
C325 C 0.6144(5) 0.5631(4) 0.4772(4) 0.0223(17) Uani 0.799(6) 1 d PU G 1
H32P H 0.6477 0.5673 0.5058 0.033 Uiso 0.799(6) 1 calc PR G 1
H32Q H 0.6470 0.5482 0.4471 0.033 Uiso 0.799(6) 1 calc PR G 1
H32R H 0.5750 0.5351 0.4865 0.033 Uiso 0.799(6) 1 calc PR G 1
C326 C 0.5631(4) 0.5205(3) 0.3354(3) 0.0259(14) Uani 1 1 d U E .
H32S H 0.5692 0.4833 0.3550 0.031 Uiso 1 1 calc R . .
H32T H 0.6017 0.5176 0.3055 0.031 Uiso 1 1 calc R . .
C327 C 0.4819(4) 0.5291(3) 0.3179(3) 0.0295(15) Uani 1 1 d U E .
H32U H 0.4805 0.5585 0.2899 0.035 Uiso 1 1 calc R . .
H32V H 0.4665 0.4912 0.3044 0.035 Uiso 1 1 calc R . .
C328 C 0.3557(4) 0.5813(3) 0.3433(3) 0.0257(14) Uani 1 1 d U E .
H32W H 0.3152 0.5859 0.3720 0.031 Uiso 1 1 calc R . .
H32X H 0.3348 0.5576 0.3163 0.031 Uiso 1 1 calc R . .
C329 C 0.3709(4) 0.6419(3) 0.3222(3) 0.0217(14) Uani 1 1 d U E .
H32Y H 0.3948 0.6383 0.2868 0.026 Uiso 1 1 calc R . .
H32Z H 0.3208 0.6672 0.3217 0.026 Uiso 1 1 calc R . .
C330 C 0.4053(5) 0.5007(3) 0.3942(3) 0.0327(17) Uani 1 1 d U G .
H33H H 0.3759 0.4732 0.3756 0.049 Uiso 1 1 calc R . .
H33I H 0.3730 0.5161 0.4243 0.049 Uiso 1 1 calc R . .
H33J H 0.4538 0.4798 0.4051 0.049 Uiso 1 1 calc R . .
Fe4 Fe 0.53970(5) 0.25031(4) 0.15956(3) 0.0093(2) Uani 1 1 d . H .
Fe41 Fe 0.52929(5) 0.24165(4) 0.28139(3) 0.0091(2) Uani 1 1 d . . .
Fe42 Fe 0.53784(5) 0.37574(4) 0.10262(4) 0.0116(2) Uani 1 1 d . . .
Fe43 Fe 0.54779(5) 0.13493(4) 0.08852(3) 0.0092(2) Uani 1 1 d . H .
N401 N 0.4489(3) 0.1682(2) 0.30996(19) 0.0113(11) Uani 1 1 d U . .
N402 N 0.6040(3) 0.3117(2) 0.3175(2) 0.0167(11) Uani 1 1 d U . .
N403 N 0.4444(3) 0.4430(2) 0.1392(2) 0.0203(12) Uani 1 1 d U . .
N404 N 0.6299(3) 0.3720(2) 0.0356(2) 0.0168(11) Uani 1 1 d U . .
N405 N 0.4642(3) 0.1480(2) 0.0236(2) 0.0156(11) Uani 1 1 d U H .
N406 N 0.6325(3) 0.0603(2) 0.1161(2) 0.0131(10) Uani 1 1 d U . .
O401 O 0.4769(2) 0.21922(19) 0.21879(15) 0.0132(10) Uani 1 1 d U . .
O402 O 0.6041(2) 0.18371(19) 0.30647(16) 0.0168(10) Uani 1 1 d U . .
O403 O 0.4495(2) 0.29632(18) 0.31172(16) 0.0159(10) Uani 1 1 d U . .
O404 O 0.5937(2) 0.27161(18) 0.22108(15) 0.0126(10) Uani 1 1 d U . .
O405 O 0.4759(2) 0.32752(18) 0.15310(15) 0.0123(10) Uani 1 1 d U . .
O406 O 0.6019(3) 0.4302(2) 0.13203(18) 0.0245(11) Uani 1 1 d U . .
O407 O 0.4726(2) 0.37414(19) 0.04684(16) 0.0169(10) Uani 1 1 d U . .
O408 O 0.6037(2) 0.29896(18) 0.11269(16) 0.0120(10) Uani 1 1 d U . .
O409 O 0.4822(2) 0.20991(18) 0.10757(15) 0.0104(10) Uani 1 1 d U . .
O410 O 0.6202(2) 0.1428(2) 0.03168(16) 0.0179(11) Uani 1 1 d U . .
O411 O 0.4759(2) 0.07996(18) 0.11382(17) 0.0162(10) Uani 1 1 d U . .
O412 O 0.6041(2) 0.17490(18) 0.14255(15) 0.0083(9) Uani 1 1 d U . .
C401 C 0.4203(4) 0.1772(3) 0.2205(2) 0.0147(13) Uani 1 1 d U . .
H40A H 0.4227 0.1556 0.1876 0.018 Uiso 1 1 calc R . .
H40B H 0.3669 0.1973 0.2266 0.018 Uiso 1 1 calc R . .
C402 C 0.4378(4) 0.1344(3) 0.2634(2) 0.0131(13) Uani 1 1 d U . .
H40C H 0.3936 0.1090 0.2697 0.016 Uiso 1 1 calc R . .
H40D H 0.4860 0.1084 0.2539 0.016 Uiso 1 1 calc R . .
C403 C 0.4972(4) 0.1343(3) 0.3452(2) 0.0147(13) Uani 1 1 d U . .
H40E H 0.4783 0.0943 0.3498 0.018 Uiso 1 1 calc R . .
H40F H 0.4926 0.1543 0.3789 0.018 Uiso 1 1 calc R . .
C404 C 0.5824(4) 0.1289(3) 0.3248(3) 0.0148(13) Uani 1 1 d U . .
H40G H 0.6165 0.1152 0.3523 0.018 Uiso 1 1 calc R . .
H40H H 0.5898 0.0992 0.2969 0.018 Uiso 1 1 calc R . .
C405 C 0.3721(4) 0.1891(3) 0.3361(2) 0.0156(15) Uani 1 1 d U . .
H40I H 0.3433 0.1548 0.3464 0.023 Uiso 1 1 calc R . .
H40J H 0.3413 0.2138 0.3127 0.023 Uiso 1 1 calc R . .
H40K H 0.3809 0.2123 0.3663 0.023 Uiso 1 1 calc R . .
C406 C 0.4669(4) 0.3480(3) 0.3362(3) 0.0203(14) Uani 1 1 d U . .
H40L H 0.4274 0.3573 0.3649 0.024 Uiso 1 1 calc R . .
H40M H 0.4637 0.3814 0.3118 0.024 Uiso 1 1 calc R . .
C407 C 0.5477(4) 0.3414(3) 0.3560(3) 0.0248(14) Uani 1 1 d U . .
H40N H 0.5647 0.3809 0.3641 0.030 Uiso 1 1 calc R . .
H40O H 0.5465 0.3178 0.3878 0.030 Uiso 1 1 calc R . .
C408 C 0.6220(4) 0.3513(3) 0.2745(3) 0.0236(14) Uani 1 1 d U . .
H40P H 0.6639 0.3766 0.2832 0.028 Uiso 1 1 calc R . .
H40Q H 0.5745 0.3774 0.2677 0.028 Uiso 1 1 calc R . .
C409 C 0.6490(4) 0.3142(3) 0.2272(3) 0.0188(14) Uani 1 1 d U . .
H40R H 0.6522 0.3399 0.1967 0.023 Uiso 1 1 calc R . .
H40S H 0.7018 0.2940 0.2313 0.023 Uiso 1 1 calc R . .
C410 C 0.6746(4) 0.2905(3) 0.3425(3) 0.0251(16) Uani 1 1 d U . .
H41A H 0.6993 0.3243 0.3559 0.038 Uiso 1 1 calc R . .
H41B H 0.7116 0.2687 0.3178 0.038 Uiso 1 1 calc R . .
H41C H 0.6603 0.2641 0.3707 0.038 Uiso 1 1 calc R . .
C411 C 0.4091(4) 0.3517(3) 0.1828(3) 0.0191(14) Uani 1 1 d U . .
H41D H 0.4233 0.3601 0.2179 0.023 Uiso 1 1 calc R . .
H41E H 0.3679 0.3233 0.1848 0.023 Uiso 1 1 calc R . .
C412 C 0.3791(4) 0.4086(3) 0.1573(3) 0.0196(14) Uani 1 1 d U . .
H41F H 0.3485 0.3988 0.1281 0.024 Uiso 1 1 calc R . .
H41G H 0.3436 0.4326 0.1820 0.024 Uiso 1 1 calc R . .
C413 C 0.4858(4) 0.4680(3) 0.1802(3) 0.0266(15) Uani 1 1 d U . .
H41H H 0.4884 0.4399 0.2091 0.032 Uiso 1 1 calc R . .
H41I H 0.4570 0.5055 0.1926 0.032 Uiso 1 1 calc R . .
C414 C 0.5681(4) 0.4796(3) 0.1599(3) 0.0269(15) Uani 1 1 d U . .
H41J H 0.5661 0.5150 0.1377 0.032 Uiso 1 1 calc R . .
H41K H 0.6006 0.4873 0.1887 0.032 Uiso 1 1 calc R . .
C415 C 0.4171(4) 0.4898(3) 0.1033(3) 0.0270(16) Uani 1 1 d U . .
H41L H 0.3771 0.5172 0.1211 0.040 Uiso 1 1 calc R . .
H41M H 0.3943 0.4715 0.0745 0.040 Uiso 1 1 calc R . .
H41N H 0.4617 0.5115 0.0907 0.040 Uiso 1 1 calc R . .
C416 C 0.5046(4) 0.3693(3) -0.0037(2) 0.0191(14) Uani 1 1 d U . .
H41O H 0.5035 0.4090 -0.0196 0.023 Uiso 1 1 calc R . .
H41P H 0.4729 0.3441 -0.0236 0.023 Uiso 1 1 calc R . .
C417 C 0.5884(4) 0.3421(3) -0.0042(3) 0.0189(14) Uani 1 1 d U . .
H41Q H 0.5889 0.2991 0.0029 0.023 Uiso 1 1 calc R . .
H41R H 0.6155 0.3473 -0.0383 0.023 Uiso 1 1 calc R . .
C418 C 0.6983(4) 0.3368(3) 0.0530(2) 0.0147(13) Uani 1 1 d U . .
H41S H 0.7267 0.3610 0.0760 0.018 Uiso 1 1 calc R . .
H41T H 0.7347 0.3245 0.0233 0.018 Uiso 1 1 calc R . .
C419 C 0.6723(4) 0.2819(3) 0.0814(2) 0.0141(13) Uani 1 1 d U . .
H41U H 0.6612 0.2511 0.0567 0.017 Uiso 1 1 calc R . .
H41V H 0.7145 0.2653 0.1027 0.017 Uiso 1 1 calc R . .
C420 C 0.6502(4) 0.4309(3) 0.0173(3) 0.0259(16) Uani 1 1 d U . .
H42A H 0.6899 0.4261 -0.0114 0.039 Uiso 1 1 calc R . .
H42B H 0.6714 0.4523 0.0451 0.039 Uiso 1 1 calc R . .
H42C H 0.6030 0.4533 0.0062 0.039 Uiso 1 1 calc R . .
C421 C 0.4187(4) 0.2324(3) 0.0788(2) 0.0143(13) Uani 1 1 d U H .
H42D H 0.4353 0.2652 0.0567 0.017 Uiso 1 1 calc R . .
H42E H 0.3738 0.2478 0.1020 0.017 Uiso 1 1 calc R . .
C422 C 0.3946(4) 0.1826(3) 0.0465(2) 0.0146(13) Uani 1 1 d U . .
H42F H 0.3623 0.1565 0.0679 0.018 Uiso 1 1 calc R H .
H42G H 0.3621 0.1993 0.0191 0.018 Uiso 1 1 calc R . .
C423 C 0.5112(4) 0.1813(3) -0.0142(2) 0.0177(13) Uani 1 1 d U . .
H42H H 0.5106 0.2232 -0.0034 0.021 Uiso 1 1 calc R H .
H42I H 0.4888 0.1801 -0.0480 0.021 Uiso 1 1 calc R . .
C424 C 0.5950(4) 0.1527(3) -0.0175(2) 0.0186(14) Uani 1 1 d U H .
H42J H 0.5972 0.1147 -0.0363 0.022 Uiso 1 1 calc R . .
H42K H 0.6302 0.1790 -0.0364 0.022 Uiso 1 1 calc R . .
C425 C 0.4418(4) 0.0925(3) 0.0017(3) 0.0213(15) Uani 1 1 d U . .
H42L H 0.4061 0.1017 -0.0255 0.032 Uiso 1 1 calc R H .
H42M H 0.4153 0.0697 0.0285 0.032 Uiso 1 1 calc R . .
H42N H 0.4891 0.0692 -0.0124 0.032 Uiso 1 1 calc R . .
C426 C 0.5015(3) 0.0262(3) 0.1354(2) 0.0181(13) Uani 1 1 d U H .
H42O H 0.4686 -0.0050 0.1247 0.022 Uiso 0.554(5) 1 calc PR H 1
H42P H 0.4949 0.0296 0.1731 0.022 Uiso 0.554(5) 1 calc PR H 1
H42Q H 0.5041 -0.0058 0.1095 0.022 Uiso 0.446(5) 1 d PR H 2
H42R H 0.4637 0.0164 0.1638 0.022 Uiso 0.446(5) 1 d PR H 2
C427 C 0.5900(3) 0.0079(3) 0.1190(2) 0.0167(15) Uani 0.554(5) 1 d PRU H 1
H42S H 0.6127 -0.0199 0.1443 0.020 Uiso 0.554(5) 1 d PR H 1
H42T H 0.5941 -0.0124 0.0854 0.020 Uiso 0.554(5) 1 d PR H 1
C428 C 0.6523(7) 0.0797(5) 0.1695(5) 0.0149(16) Uani 0.554(5) 1 d PU H 1
H42U H 0.6086 0.0721 0.1947 0.018 Uiso 0.554(5) 1 calc PR H 1
H42V H 0.7005 0.0567 0.1795 0.018 Uiso 0.554(5) 1 calc PR H 1
C429 C 0.6643(3) 0.1433(2) 0.1688(2) 0.0121(12) Uani 1 1 d U H .
H42W H 0.6635 0.1584 0.2043 0.014 Uiso 0.554(5) 1 calc PR H 1
H42X H 0.7163 0.1495 0.1516 0.014 Uiso 0.554(5) 1 calc PR H 1
H42Y H 0.6435 0.1312 0.2030 0.014 Uiso 0.446(5) 1 d PR H 2
H42Z H 0.7082 0.1685 0.1731 0.014 Uiso 0.446(5) 1 d PR H 2
C430 C 0.7104(3) 0.0458(2) 0.0867(2) 0.0145(17) Uani 0.554(5) 1 d PRU H 1
H43A H 0.7396 0.0129 0.1032 0.022 Uiso 0.554(5) 1 calc PR H 1
H43B H 0.7409 0.0807 0.0860 0.022 Uiso 0.554(5) 1 calc PR H 1
H43C H 0.7013 0.0345 0.0516 0.022 Uiso 0.554(5) 1 calc PR H 1
C437 C 0.5774(8) 0.0302(7) 0.1539(6) 0.0163(18) Uani 0.446(5) 1 d PU H 2
H43D H 0.6008 -0.0101 0.1611 0.020 Uiso 0.446(5) 1 calc PR H 2
H43E H 0.5720 0.0528 0.1864 0.020 Uiso 0.446(5) 1 calc PR H 2
C438 C 0.6922(8) 0.0892(6) 0.1374(6) 0.0131(16) Uani 0.446(5) 1 d PU H 2
H43F H 0.7294 0.1009 0.1094 0.016 Uiso 0.446(5) 1 calc PR H 2
H43G H 0.7215 0.0607 0.1593 0.016 Uiso 0.446(5) 1 calc PR H 2
C440 C 0.6597(8) 0.0195(6) 0.0726(5) 0.0151(18) Uani 0.446(5) 1 d PU H 2
H44A H 0.6963 -0.0124 0.0845 0.023 Uiso 0.446(5) 1 calc PR H 2
H44B H 0.6865 0.0417 0.0455 0.023 Uiso 0.446(5) 1 calc PR H 2
H44C H 0.6143 0.0024 0.0592 0.023 Uiso 0.446(5) 1 calc PR H 2
C1 C 0.7610(6) 0.5412(5) 0.3457(4) 0.079(2) Uani 1 1 d U . .
H1A H 0.7100 0.5578 0.3619 0.095 Uiso 1 1 calc R . .
H1B H 0.8035 0.5588 0.3629 0.095 Uiso 1 1 calc R . .
Cl11 Cl 0.76638(17) 0.56020(14) 0.28346(12) 0.0882(10) Uani 1 1 d U . .
Cl12 Cl 0.76974(16) 0.46304(14) 0.35464(12) 0.0876(10) Uani 1 1 d . . .
C2 C 0.7744(5) 0.4702(4) 0.1445(4) 0.061(3) Uani 1 1 d . . .
H2A H 0.7313 0.4567 0.1251 0.073 Uiso 1 1 calc R . .
H2B H 0.8249 0.4545 0.1269 0.073 Uiso 1 1 calc R . .
Cl21 Cl 0.76943(15) 0.54692(12) 0.14415(10) 0.0648(7) Uani 1 1 d . . .
Cl22 Cl 0.76742(15) 0.44108(13) 0.20557(12) 0.0819(9) Uani 1 1 d . . .
C3 C 0.2420(4) 0.6553(3) 0.1837(3) 0.0233(18) Uani 1 1 d . . .
H3A H 0.1929 0.6762 0.1989 0.028 Uiso 1 1 calc R . .
H3B H 0.2866 0.6780 0.1921 0.028 Uiso 1 1 calc R . .
Cl31 Cl 0.25409(11) 0.58291(8) 0.20984(7) 0.0313(5) Uani 1 1 d . . .
Cl32 Cl 0.23785(11) 0.65173(9) 0.11644(7) 0.0336(5) Uani 1 1 d . . .
C4 C 0.7203(4) 0.8574(3) 0.1952(3) 0.0253(19) Uani 1 1 d . . .
H4A H 0.7677 0.8340 0.2062 0.030 Uiso 1 1 calc R . .
H4B H 0.6737 0.8366 0.2071 0.030 Uiso 1 1 calc R . .
Cl41 Cl 0.72526(12) 0.86170(9) 0.12751(7) 0.0352(5) Uani 1 1 d . . .
Cl42 Cl 0.71385(11) 0.92909(8) 0.22365(7) 0.0290(5) Uani 1 1 d . . .
C5 C 0.7612(4) 0.3644(3) 0.5141(3) 0.0274(19) Uani 1 1 d . . .
H5A H 0.7136 0.3611 0.5373 0.033 Uiso 1 1 calc R . .
H5B H 0.8076 0.3590 0.5348 0.033 Uiso 1 1 calc R . .
Cl51 Cl 0.76692(11) 0.30751(9) 0.46785(7) 0.0307(5) Uani 1 1 d . . .
Cl52 Cl 0.75735(13) 0.43532(10) 0.48723(10) 0.0579(7) Uani 1 1 d . . .
C6 C 0.2983(4) 0.1553(3) 0.5032(2) 0.0198(17) Uani 1 1 d . . .
H6A H 0.3403 0.1597 0.5269 0.024 Uiso 1 1 calc R . .
H6B H 0.2485 0.1512 0.5239 0.024 Uiso 1 1 calc R . .
Cl61 Cl 0.32219(10) 0.09065(8) 0.46520(7) 0.0257(5) Uani 1 1 d . . .
Cl62 Cl 0.28815(11) 0.21943(8) 0.46407(7) 0.0271(5) Uani 1 1 d . . .
C7 C 0.2985(4) 0.0561(3) 0.1357(2) 0.0168(17) Uani 1 1 d . . .
H7A H 0.2507 0.0816 0.1287 0.020 Uiso 1 1 calc R . .
H7B H 0.3447 0.0792 0.1282 0.020 Uiso 1 1 calc R . .
Cl71 Cl 0.29389(10) 0.03568(8) 0.20134(7) 0.0247(4) Uani 1 1 d . . .
Cl72 Cl 0.30609(10) -0.00691(8) 0.09582(7) 0.0262(5) Uani 1 1 d . . .
C8 C 0.7868(4) 0.1481(3) 0.3040(3) 0.0201(17) Uani 1 1 d . . .
H8A H 0.7384 0.1717 0.2951 0.024 Uiso 1 1 calc R . .
H8B H 0.8325 0.1683 0.2896 0.024 Uiso 1 1 calc R . .
Cl81 Cl 0.78892(11) 0.07658(8) 0.27658(7) 0.0266(5) Uani 1 1 d . . .
Cl82 Cl 0.78936(10) 0.14493(8) 0.37182(7) 0.0252(4) Uani 1 1 d . . .
C9 C 0.7983(4) 0.0523(3) 0.6382(2) 0.0205(18) Uani 1 1 d . . .
H9A H 0.7511 0.0789 0.6318 0.025 Uiso 1 1 calc R . .
H9B H 0.8454 0.0736 0.6284 0.025 Uiso 1 1 calc R . .
Cl91 Cl 0.79740(11) 0.03410(8) 0.70413(7) 0.0274(5) Uani 1 1 d . . .
Cl92 Cl 0.79944(10) -0.01219(8) 0.60044(7) 0.0249(5) Uani 1 1 d . . .
C10 C 0.2659(4) 0.3474(3) 0.3172(3) 0.022 Uani 1 1 d . . .
H10X H 0.3161 0.3237 0.3079 0.027 Uiso 1 1 calc R . .
H10Y H 0.2229 0.3271 0.3030 0.027 Uiso 1 1 calc R . .
Cl13 Cl 0.26896(11) 0.41827(8) 0.29010(7) 0.028 Uani 1 1 d . . .
Cl14 Cl 0.25062(12) 0.35143(9) 0.38457(7) 0.037 Uani 1 1 d . . .
C11 C 0.7990(4) 0.1586(3) 0.0012(2) 0.017 Uani 1 1 d . . .
H11W H 0.8441 0.1608 0.0228 0.020 Uiso 1 1 calc R . .
H11X H 0.7505 0.1583 0.0241 0.020 Uiso 1 1 calc R . .
Cl15 Cl 0.79203(10) 0.22192(8) -0.03908(6) 0.023 Uani 1 1 d . . .
Cl16 Cl 0.81156(11) 0.09251(8) -0.03534(7) 0.027 Uani 1 1 d . . .
C12 C 0.7051(4) 0.6376(3) 0.9858(3) 0.023 Uani 1 1 d . . .
H12W H 0.6612 0.6451 0.9633 0.028 Uiso 1 1 calc R . .
H12X H 0.7551 0.6365 0.9644 0.028 Uiso 1 1 calc R . .
Cl17 Cl 0.70245(11) 0.69615(8) 1.03098(7) 0.029 Uani 1 1 d . . .
Cl18 Cl 0.69753(12) 0.56911(9) 1.01612(9) 0.047 Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0106(5) 0.0070(5) 0.0074(5) 0.0002(4) -0.0012(4) -0.0012(4)
Fe11 0.0120(6) 0.0079(5) 0.0088(5) 0.0010(4) -0.0029(4) -0.0015(4)
Fe12 0.0104(5) 0.0097(5) 0.0082(5) 0.0004(4) 0.0004(4) -0.0021(4)
Fe13 0.0097(5) 0.0095(6) 0.0088(5) 0.0002(4) -0.0001(4) -0.0025(4)
N101 0.016(2) 0.011(2) 0.014(2) 0.005(2) -0.006(2) -0.003(2)
N102 0.023(2) 0.013(2) 0.012(2) -0.0008(19) -0.0017(19) -0.0084(19)
N103 0.017(2) 0.018(3) 0.015(2) -0.007(2) 0.002(2) -0.003(2)
N104 0.018(2) 0.015(2) 0.009(2) 0.002(2) -0.002(2) -0.005(2)
N105 0.014(2) 0.015(2) 0.014(2) -0.001(2) -0.001(2) -0.005(2)
N106 0.016(2) 0.019(2) 0.011(2) -0.002(2) -0.001(2) -0.001(2)
O101 0.009(2) 0.012(2) 0.016(2) 0.0034(19) -0.0061(19) -0.0046(19)
O102 0.014(2) 0.024(3) 0.008(2) 0.001(2) 0.0003(19) -0.005(2)
O103 0.022(3) 0.017(3) 0.022(3) -0.009(2) -0.003(2) 0.000(2)
O104 0.019(2) 0.010(2) 0.008(2) -0.0008(19) -0.0070(19) -0.0046(19)
O105 0.011(2) 0.013(2) 0.008(2) 0.0015(19) 0.0005(19) 0.0047(18)
O106 0.017(2) 0.016(3) 0.018(3) -0.007(2) 0.000(2) 0.001(2)
O107 0.012(2) 0.015(2) 0.015(2) 0.007(2) -0.0041(19) -0.0009(19)
O108 0.007(2) 0.017(3) 0.009(2) 0.0022(19) 0.0001(19) 0.0008(18)
O109 0.012(2) 0.011(2) 0.012(2) -0.0015(19) 0.0037(19) -0.0038(19)
O110 0.014(2) 0.015(3) 0.021(3) 0.006(2) -0.002(2) 0.0000(19)
O111 0.012(2) 0.027(3) 0.011(2) 0.003(2) -0.0009(19) -0.007(2)
O112 0.010(2) 0.008(2) 0.012(2) -0.0022(19) 0.0024(18) -0.0036(18)
C101 0.014(3) 0.015(3) 0.019(3) 0.005(2) -0.006(2) -0.003(2)
C102 0.015(3) 0.012(3) 0.020(3) 0.001(2) -0.008(3) -0.003(2)
C103 0.019(3) 0.014(3) 0.009(3) 0.005(2) -0.002(2) 0.000(2)
C104 0.017(3) 0.019(3) 0.009(3) 0.004(2) 0.000(3) -0.003(2)
C105 0.014(3) 0.018(3) 0.024(3) 0.007(3) -0.005(3) -0.004(3)
C106 0.025(3) 0.018(3) 0.020(3) -0.010(2) -0.002(2) 0.002(2)
C107 0.026(3) 0.021(3) 0.017(3) -0.007(3) -0.003(3) -0.003(3)
C108 0.027(3) 0.017(3) 0.019(3) -0.001(3) -0.010(3) -0.008(3)
C109 0.023(3) 0.015(3) 0.016(3) 0.001(2) -0.010(2) -0.006(2)
C110 0.032(4) 0.017(4) 0.018(3) 0.000(3) 0.000(3) -0.016(3)
C137 0.024(3) 0.016(4) 0.016(3) -0.007(3) -0.003(3) -0.004(3)
C138 0.025(3) 0.016(3) 0.016(3) -0.002(3) -0.006(3) -0.007(3)
C140 0.028(4) 0.017(4) 0.016(4) 0.001(4) -0.001(4) -0.010(4)
C111 0.015(3) 0.015(3) 0.015(3) -0.003(3) 0.002(2) 0.000(2)
C112 0.019(3) 0.021(3) 0.019(3) -0.006(3) 0.001(3) 0.000(3)
C113 0.024(3) 0.018(3) 0.028(3) -0.012(3) 0.001(3) -0.003(3)
C114 0.021(3) 0.018(3) 0.023(3) -0.009(3) 0.002(3) -0.004(3)
C115 0.030(4) 0.028(4) 0.017(3) -0.004(3) 0.009(3) -0.001(3)
C116 0.015(3) 0.018(3) 0.017(3) 0.007(3) -0.004(2) -0.004(3)
C117 0.016(3) 0.014(3) 0.017(3) 0.004(2) -0.007(2) -0.004(2)
C118 0.010(3) 0.013(3) 0.009(3) 0.001(2) -0.003(2) -0.001(2)
C119 0.010(3) 0.016(3) 0.011(3) 0.003(2) -0.001(2) 0.005(2)
C120 0.021(3) 0.024(3) 0.013(3) 0.002(3) -0.007(3) -0.004(3)
C121 0.011(3) 0.013(3) 0.014(3) -0.002(2) 0.004(2) -0.002(2)
C122 0.013(3) 0.015(3) 0.017(3) 0.001(2) 0.000(2) -0.003(2)
C123 0.018(3) 0.016(3) 0.017(3) 0.004(3) -0.001(2) -0.008(2)
C124 0.017(3) 0.017(3) 0.021(3) 0.008(3) -0.005(3) -0.006(2)
C125 0.020(3) 0.017(3) 0.020(3) -0.003(3) 0.001(3) -0.007(3)
C126 0.014(3) 0.028(3) 0.011(3) 0.000(3) -0.005(2) 0.000(3)
C127 0.020(3) 0.030(3) 0.011(3) 0.000(3) 0.001(2) 0.001(3)
C128 0.016(3) 0.021(3) 0.016(3) -0.003(3) 0.000(2) -0.005(2)
C129 0.012(3) 0.012(3) 0.015(3) 0.000(2) 0.002(2) -0.003(2)
C130 0.029(4) 0.023(4) 0.019(3) 0.000(3) 0.000(3) 0.004(3)
Fe2 0.0113(6) 0.0102(6) 0.0114(5) -0.0018(4) 0.0011(4) -0.0007(4)
Fe21 0.0150(6) 0.0114(6) 0.0115(5) -0.0023(4) 0.0041(4) -0.0007(4)
Fe22 0.0193(6) 0.0115(6) 0.0138(6) -0.0025(4) -0.0008(5) 0.0014(4)
Fe23 0.0096(5) 0.0110(5) 0.0077(5) -0.0011(4) -0.0009(4) 0.0002(4)
N201 0.032(3) 0.018(3) 0.022(3) -0.001(2) 0.011(2) -0.010(2)
N202 0.017(3) 0.016(2) 0.022(2) -0.006(2) -0.002(2) 0.002(2)
N203 0.037(3) 0.019(3) 0.015(3) -0.005(2) -0.007(2) 0.014(2)
N204 0.022(2) 0.021(2) 0.023(2) 0.0016(19) 0.0008(19) -0.0042(19)
N205 0.012(2) 0.015(2) 0.014(2) 0.001(2) -0.003(2) -0.001(2)
N206 0.014(2) 0.014(2) 0.011(2) -0.003(2) -0.001(2) 0.000(2)
O201 0.018(3) 0.013(2) 0.018(2) -0.002(2) 0.004(2) -0.0090(19)
O202 0.026(3) 0.020(3) 0.020(3) 0.005(2) 0.007(2) -0.003(2)
O203 0.021(3) 0.017(3) 0.023(3) -0.011(2) 0.001(2) -0.002(2)
O204 0.016(2) 0.014(2) 0.010(2) -0.0011(19) -0.0010(19) -0.0077(19)
O205 0.014(2) 0.017(2) 0.013(2) -0.003(2) 0.0045(19) 0.0046(19)
O206 0.042(3) 0.016(3) 0.025(3) -0.012(2) -0.005(2) 0.000(2)
O207 0.023(3) 0.031(3) 0.012(2) -0.002(2) -0.001(2) 0.000(2)
O208 0.012(2) 0.014(2) 0.017(2) 0.002(2) 0.0036(19) -0.0017(19)
O209 0.008(2) 0.018(2) 0.017(2) -0.001(2) -0.0045(19) 0.0011(19)
O210 0.011(2) 0.025(3) 0.009(2) 0.003(2) -0.0007(19) 0.003(2)
O211 0.011(2) 0.017(2) 0.015(2) 0.007(2) -0.0001(19) -0.0001(19)
O212 0.012(2) 0.012(2) 0.011(2) -0.0010(19) -0.0051(18) 0.0020(18)
C201 0.023(3) 0.019(3) 0.022(3) -0.003(2) 0.003(3) -0.011(2)
C202 0.026(3) 0.017(3) 0.018(3) -0.001(3) 0.005(3) -0.013(3)
C203 0.032(3) 0.017(3) 0.019(3) 0.004(3) 0.007(3) -0.009(3)
C232 0.024(4) 0.015(4) 0.018(4) -0.002(4) 0.004(4) -0.011(4)
C233 0.030(4) 0.018(4) 0.020(4) 0.001(3) 0.007(3) -0.011(3)
C204 0.034(3) 0.018(3) 0.025(3) 0.007(3) 0.006(3) -0.003(3)
C205 0.053(4) 0.034(4) 0.043(4) -0.003(3) 0.032(3) -0.014(3)
C206 0.024(3) 0.019(3) 0.032(3) -0.012(3) -0.002(3) 0.002(3)
C207 0.021(3) 0.016(3) 0.029(3) -0.013(3) -0.003(3) 0.002(3)
C208 0.013(3) 0.014(3) 0.022(3) -0.004(3) -0.005(2) -0.003(2)
C209 0.015(3) 0.017(3) 0.017(3) -0.002(3) -0.002(2) -0.008(2)
C210 0.025(4) 0.028(4) 0.021(3) -0.007(3) 0.001(3) 0.001(3)
C211 0.020(3) 0.018(3) 0.018(3) -0.003(3) 0.005(3) 0.011(3)
C212 0.024(3) 0.024(3) 0.018(3) 0.000(3) 0.001(3) 0.016(3)
C213 0.048(3) 0.022(3) 0.021(3) -0.009(3) -0.008(3) 0.013(3)
C214 0.048(3) 0.021(3) 0.025(3) -0.010(3) -0.011(3) 0.007(3)
C215 0.044(4) 0.022(4) 0.022(4) -0.001(3) -0.006(3) 0.019(3)
C216 0.025(3) 0.031(3) 0.017(3) 0.004(3) -0.002(3) -0.002(3)
C217 0.024(3) 0.027(3) 0.020(3) 0.002(3) 0.001(3) -0.005(3)
C218 0.017(3) 0.023(3) 0.022(3) 0.002(3) 0.003(3) -0.005(3)
C237 0.023(3) 0.026(3) 0.020(3) 0.002(3) 0.000(3) -0.004(3)
C238 0.020(3) 0.024(3) 0.023(3) 0.002(3) 0.003(3) -0.003(3)
C219 0.014(3) 0.022(3) 0.022(3) 0.003(2) 0.004(2) -0.001(2)
C220 0.028(3) 0.025(3) 0.028(3) 0.006(3) 0.000(3) -0.003(3)
C221 0.011(3) 0.019(3) 0.020(3) 0.001(3) -0.004(2) 0.004(2)
C222 0.014(3) 0.018(3) 0.021(3) 0.003(3) -0.002(3) 0.000(3)
C223 0.014(3) 0.021(3) 0.013(3) 0.001(3) -0.003(2) 0.000(2)
C224 0.012(3) 0.021(3) 0.010(3) 0.002(3) 0.000(2) 0.003(2)
C225 0.018(3) 0.019(3) 0.016(3) -0.001(3) -0.002(3) -0.002(3)
C226 0.012(3) 0.016(3) 0.012(3) 0.003(2) -0.001(2) -0.002(2)
C227 0.016(3) 0.016(3) 0.013(3) 0.003(2) -0.005(2) -0.002(2)
C228 0.013(3) 0.018(3) 0.013(3) -0.003(3) -0.004(2) 0.004(2)
C229 0.011(3) 0.017(3) 0.013(3) -0.003(2) -0.004(2) 0.003(2)
C230 0.019(3) 0.015(3) 0.018(3) -0.003(3) 0.001(3) 0.004(3)
Fe3 0.0107(5) 0.0089(5) 0.0118(5) -0.0033(4) -0.0011(4) 0.0007(4)
Fe31 0.0142(6) 0.0106(6) 0.0118(5) -0.0012(4) -0.0047(4) 0.0005(4)
Fe32 0.0098(5) 0.0098(6) 0.0100(5) -0.0017(4) 0.0015(4) -0.0016(4)
Fe33 0.0172(6) 0.0107(6) 0.0131(6) -0.0018(4) -0.0036(4) 0.0006(4)
N301 0.019(3) 0.014(2) 0.011(2) -0.002(2) -0.004(2) 0.001(2)
N302 0.020(2) 0.014(2) 0.021(2) 0.0006(19) -0.0086(19) 0.0008(18)
N303 0.015(2) 0.011(2) 0.008(2) -0.002(2) 0.001(2) -0.004(2)
N304 0.015(2) 0.016(2) 0.015(2) -0.003(2) 0.002(2) 0.000(2)
N305 0.017(2) 0.024(2) 0.020(2) 0.000(2) -0.007(2) 0.003(2)
N306 0.033(3) 0.016(3) 0.018(3) 0.000(2) -0.004(2) -0.006(2)
O301 0.014(2) 0.014(2) 0.011(2) -0.0027(19) -0.0001(19) 0.0073(19)
O302 0.025(3) 0.017(3) 0.021(3) -0.007(2) -0.006(2) -0.001(2)
O303 0.021(3) 0.013(2) 0.026(3) 0.006(2) -0.005(2) -0.001(2)
O304 0.015(2) 0.012(2) 0.017(2) -0.002(2) -0.003(2) 0.0069(19)
O305 0.013(2) 0.012(2) 0.011(2) -0.0050(19) 0.0039(19) -0.0016(19)
O306 0.016(2) 0.012(2) 0.020(2) 0.006(2) 0.000(2) -0.0038(19)
O307 0.015(2) 0.023(3) 0.008(2) 0.000(2) 0.0008(19) -0.002(2)
O308 0.012(2) 0.013(2) 0.015(2) -0.0001(19) 0.0012(19) -0.0058(19)
O309 0.020(3) 0.015(2) 0.016(2) -0.004(2) -0.013(2) -0.002(2)
O310 0.019(3) 0.032(3) 0.010(2) 0.002(2) -0.007(2) -0.004(2)
O311 0.026(3) 0.019(3) 0.027(3) -0.011(2) -0.003(2) 0.006(2)
O312 0.020(3) 0.014(2) 0.012(2) -0.0026(19) -0.0049(19) -0.003(2)
C301 0.019(3) 0.016(3) 0.012(3) -0.003(2) 0.000(3) 0.009(2)
C302 0.021(3) 0.012(3) 0.016(3) -0.002(2) -0.004(3) 0.007(2)
C303 0.025(3) 0.017(3) 0.016(3) -0.007(3) -0.005(3) 0.004(3)
C304 0.029(3) 0.019(3) 0.020(3) -0.007(3) -0.008(3) -0.001(3)
C305 0.023(3) 0.018(3) 0.015(3) -0.001(3) -0.001(3) 0.006(3)
C306 0.022(3) 0.012(3) 0.024(3) 0.006(2) -0.005(2) 0.000(2)
C307 0.021(3) 0.012(3) 0.023(3) 0.002(3) -0.005(3) 0.000(3)
C308 0.016(3) 0.013(3) 0.021(3) 0.001(3) -0.006(3) 0.002(3)
C337 0.020(3) 0.012(3) 0.021(3) 0.003(3) -0.007(3) 0.001(3)
C338 0.017(3) 0.013(3) 0.022(3) 0.000(3) -0.005(3) 0.002(3)
C309 0.018(3) 0.015(3) 0.023(3) -0.001(2) -0.003(2) 0.002(2)
C310 0.019(3) 0.020(3) 0.016(3) -0.001(3) -0.006(3) 0.001(3)
C311 0.011(3) 0.012(3) 0.012(3) -0.001(2) 0.004(2) -0.004(2)
C312 0.014(3) 0.013(3) 0.011(3) -0.002(2) 0.001(2) -0.004(2)
C313 0.016(3) 0.009(3) 0.016(3) 0.003(2) 0.000(2) -0.003(2)
C314 0.020(3) 0.011(3) 0.022(3) 0.004(2) -0.003(2) -0.004(2)
C315 0.023(3) 0.018(3) 0.011(3) -0.003(3) 0.000(3) -0.001(3)
C316 0.019(3) 0.020(3) 0.012(3) -0.002(2) 0.002(2) 0.003(2)
C317 0.018(3) 0.018(3) 0.012(3) 0.001(2) 0.004(2) 0.001(2)
C318 0.014(3) 0.020(3) 0.019(3) 0.002(2) 0.004(2) 0.001(2)
C319 0.013(3) 0.018(3) 0.018(3) 0.003(2) 0.004(2) -0.002(2)
C320 0.016(3) 0.020(3) 0.019(3) -0.005(3) 0.004(3) -0.001(3)
C321 0.019(3) 0.022(3) 0.020(3) 0.000(2) -0.010(2) -0.003(2)
C322 0.016(3) 0.020(3) 0.020(3) 0.000(3) -0.009(3) -0.001(3)
C323 0.020(3) 0.030(3) 0.018(3) -0.001(2) -0.008(2) 0.000(2)
C332 0.018(3) 0.024(3) 0.019(3) -0.001(3) -0.010(3) -0.001(3)
C333 0.020(3) 0.028(3) 0.017(3) 0.001(3) -0.007(3) 0.000(3)
C335 0.017(4) 0.025(4) 0.023(4) 0.003(4) -0.006(4) 0.002(4)
C324 0.026(3) 0.032(3) 0.017(3) 0.003(2) -0.006(2) -0.002(2)
C325 0.017(3) 0.026(3) 0.024(3) 0.004(3) -0.006(3) 0.001(3)
C326 0.033(3) 0.017(3) 0.026(3) -0.008(3) 0.004(3) 0.000(3)
C327 0.041(3) 0.021(3) 0.026(3) -0.009(3) 0.001(3) -0.002(3)
C328 0.031(3) 0.023(3) 0.025(3) -0.004(3) -0.010(3) -0.006(3)
C329 0.026(3) 0.020(3) 0.021(3) -0.002(3) -0.008(3) -0.008(3)
C330 0.047(4) 0.022(3) 0.031(3) -0.001(3) -0.005(3) -0.008(3)
Fe4 0.0106(5) 0.0099(5) 0.0074(5) 0.0018(4) -0.0007(4) -0.0010(4)
Fe41 0.0089(5) 0.0107(5) 0.0078(5) 0.0002(4) -0.0010(4) -0.0008(4)
Fe42 0.0141(6) 0.0087(5) 0.0119(5) 0.0007(4) -0.0011(4) 0.0002(4)
Fe43 0.0094(5) 0.0093(5) 0.0090(5) 0.0008(4) -0.0001(4) -0.0024(4)
N401 0.013(2) 0.015(2) 0.006(2) 0.003(2) -0.0029(19) -0.001(2)
N402 0.015(2) 0.024(3) 0.012(2) 0.000(2) -0.005(2) -0.007(2)
N403 0.028(3) 0.017(3) 0.015(2) 0.002(2) -0.004(2) 0.007(2)
N404 0.017(2) 0.016(2) 0.018(2) 0.008(2) -0.004(2) -0.006(2)
N405 0.016(2) 0.017(2) 0.015(2) 0.000(2) -0.006(2) -0.005(2)
N406 0.012(2) 0.009(2) 0.018(2) 0.0002(19) 0.0011(19) -0.0017(18)
O401 0.013(2) 0.021(3) 0.007(2) 0.0006(19) -0.0014(19) -0.0056(19)
O402 0.016(2) 0.013(2) 0.023(3) 0.003(2) -0.003(2) -0.0036(19)
O403 0.016(2) 0.013(2) 0.020(2) -0.009(2) -0.003(2) 0.0000(19)
O404 0.011(2) 0.017(2) 0.011(2) -0.0002(19) -0.0014(19) -0.0082(19)
O405 0.014(2) 0.013(2) 0.008(2) 0.0008(19) 0.0028(18) 0.0046(19)
O406 0.026(3) 0.018(3) 0.030(3) -0.008(2) -0.002(2) -0.002(2)
O407 0.010(2) 0.026(3) 0.015(2) 0.004(2) -0.0019(19) -0.002(2)
O408 0.012(2) 0.009(2) 0.014(2) 0.0020(19) 0.0016(19) 0.0035(18)
O409 0.009(2) 0.012(2) 0.010(2) 0.0007(19) -0.0075(18) 0.0009(18)
O410 0.016(2) 0.028(3) 0.011(2) 0.006(2) -0.002(2) -0.006(2)
O411 0.016(2) 0.009(2) 0.024(3) 0.006(2) -0.002(2) -0.0009(19)
O412 0.008(2) 0.011(2) 0.007(2) 0.0002(18) -0.0061(18) 0.0034(18)
C401 0.011(3) 0.023(3) 0.011(3) 0.000(2) 0.000(2) -0.007(2)
C402 0.013(3) 0.018(3) 0.009(3) -0.002(2) -0.002(2) -0.005(2)
C403 0.019(3) 0.014(3) 0.011(3) 0.004(2) -0.004(2) 0.000(2)
C404 0.018(3) 0.012(3) 0.016(3) 0.001(2) -0.007(2) -0.002(2)
C405 0.013(3) 0.020(3) 0.014(3) 0.003(3) -0.001(3) -0.002(3)
C406 0.019(3) 0.020(3) 0.021(3) -0.007(3) 0.001(3) 0.000(3)
C407 0.022(3) 0.028(3) 0.024(3) -0.007(3) -0.004(3) -0.001(3)
C408 0.026(3) 0.027(3) 0.020(3) -0.001(3) -0.002(3) -0.010(3)
C409 0.019(3) 0.021(3) 0.017(3) -0.001(3) 0.000(3) -0.012(3)
C410 0.026(4) 0.031(4) 0.020(3) 0.003(3) -0.011(3) -0.003(3)
C411 0.023(3) 0.019(3) 0.013(3) -0.001(3) 0.002(3) 0.007(3)
C412 0.024(3) 0.021(3) 0.012(3) -0.003(3) -0.002(3) 0.007(3)
C413 0.035(3) 0.018(3) 0.025(3) -0.003(3) -0.006(3) 0.009(3)
C414 0.034(3) 0.018(3) 0.030(3) -0.005(3) -0.010(3) 0.000(3)
C415 0.034(4) 0.018(4) 0.027(4) 0.002(3) -0.004(3) 0.009(3)
C416 0.016(3) 0.028(3) 0.014(3) 0.006(3) -0.002(3) -0.008(3)
C417 0.017(3) 0.025(3) 0.016(3) 0.002(3) -0.002(3) -0.006(3)
C418 0.014(3) 0.012(3) 0.018(3) 0.002(2) 0.000(2) -0.001(2)
C419 0.014(3) 0.010(3) 0.017(3) 0.001(2) 0.003(2) 0.001(2)
C420 0.025(4) 0.025(4) 0.029(4) 0.015(3) -0.003(3) -0.007(3)
C421 0.012(3) 0.017(3) 0.014(3) 0.005(2) -0.005(2) -0.001(2)
C422 0.011(3) 0.018(3) 0.016(3) 0.003(2) -0.006(2) -0.004(2)
C423 0.016(3) 0.025(3) 0.013(3) 0.002(3) -0.006(2) -0.006(3)
C424 0.016(3) 0.027(3) 0.013(3) 0.002(3) -0.002(3) -0.007(3)
C425 0.024(3) 0.019(3) 0.022(3) -0.007(3) -0.011(3) -0.001(3)
C426 0.016(3) 0.011(3) 0.027(3) 0.002(2) 0.000(2) -0.001(2)
C427 0.015(3) 0.011(3) 0.023(3) 0.001(3) 0.001(3) 0.000(3)
C428 0.013(3) 0.013(3) 0.018(3) 0.000(3) -0.002(3) 0.001(3)
C429 0.010(3) 0.012(3) 0.013(3) 0.000(2) -0.003(2) 0.002(2)
C430 0.012(3) 0.012(3) 0.020(3) 0.000(3) 0.001(3) 0.001(3)
C437 0.015(3) 0.011(3) 0.023(3) 0.004(3) 0.000(3) 0.000(3)
C438 0.011(3) 0.011(3) 0.018(3) 0.001(3) -0.001(3) -0.001(3)
C440 0.013(3) 0.011(3) 0.021(3) 0.000(3) 0.001(3) 0.000(3)
C1 0.070(4) 0.080(5) 0.093(5) 0.030(4) -0.027(4) -0.021(4)
Cl11 0.078(2) 0.089(2) 0.104(2) 0.0440(19) -0.0299(18) -0.0276(17)
Cl12 0.067(2) 0.102(2) 0.093(2) 0.0493(19) -0.0023(16) -0.0008(17)
C2 0.041(6) 0.073(8) 0.068(7) -0.028(6) 0.002(5) -0.010(5)
Cl21 0.0582(17) 0.0738(19) 0.0601(17) 0.0262(15) 0.0015(13) 0.0046(14)
Cl22 0.0548(18) 0.073(2) 0.116(3) 0.0341(18) -0.0028(17) 0.0004(15)
C3 0.024(4) 0.021(4) 0.026(4) -0.009(4) 0.002(4) -0.006(3)
Cl31 0.0418(13) 0.0308(12) 0.0215(11) 0.0027(9) -0.0014(9) -0.0043(10)
Cl32 0.0338(12) 0.0403(13) 0.0259(12) 0.0111(10) 0.0039(9) -0.0035(10)
C4 0.024(5) 0.023(5) 0.028(5) 0.011(4) 0.001(4) 0.000(3)
Cl41 0.0489(14) 0.0304(12) 0.0238(11) 0.0063(9) 0.0079(10) 0.0040(10)
Cl42 0.0322(12) 0.0274(12) 0.0273(11) 0.0015(9) -0.0065(9) 0.0023(9)
C5 0.033(5) 0.023(5) 0.027(5) -0.002(4) -0.011(4) -0.001(4)
Cl51 0.0330(12) 0.0371(13) 0.0216(11) -0.0040(9) 0.0030(9) -0.0047(9)
Cl52 0.0491(15) 0.0318(14) 0.094(2) 0.0233(13) -0.0078(14) -0.0072(11)
C6 0.024(4) 0.023(4) 0.012(4) -0.001(3) -0.002(3) 0.002(3)
Cl61 0.0254(11) 0.0226(11) 0.0295(11) -0.0062(9) -0.0041(9) -0.0022(8)
Cl62 0.0377(12) 0.0226(11) 0.0195(10) 0.0019(8) 0.0061(9) 0.0009(9)
C7 0.013(4) 0.017(4) 0.021(4) 0.002(3) -0.002(3) -0.004(3)
Cl71 0.0268(11) 0.0290(12) 0.0181(10) 0.0029(9) -0.0003(8) -0.0014(9)
Cl72 0.0227(11) 0.0273(12) 0.0292(11) -0.0104(9) -0.0052(9) -0.0023(9)
C8 0.021(4) 0.012(4) 0.026(4) 0.007(3) -0.001(3) 0.003(3)
Cl81 0.0300(12) 0.0257(12) 0.0240(11) 0.0020(9) -0.0067(9) 0.0017(9)
Cl82 0.0260(11) 0.0259(11) 0.0229(11) 0.0013(9) -0.0019(9) 0.0031(9)
C9 0.028(5) 0.012(4) 0.022(4) -0.001(3) 0.004(3) -0.008(3)
Cl91 0.0399(12) 0.0254(12) 0.0167(10) -0.0002(8) 0.0013(9) -0.0045(9)
Cl92 0.0276(11) 0.0224(11) 0.0250(11) -0.0096(9) -0.0042(9) -0.0018(9)
C10 0.019 0.025 0.023 -0.004 0.000 -0.002
Cl13 0.030 0.029 0.024 0.002 0.001 0.001
Cl14 0.034 0.048 0.026 0.010 0.003 -0.002
C11 0.024 0.020 0.006 -0.001 -0.001 -0.004
Cl15 0.028 0.021 0.018 0.002 0.004 -0.003
Cl16 0.028 0.022 0.032 -0.010 0.001 -0.007
C12 0.024 0.016 0.029 0.002 -0.003 -0.003
Cl17 0.034 0.029 0.023 -0.001 0.001 0.000
Cl18 0.041 0.028 0.077 0.020 -0.020 -0.008

_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 O105 1.983(4) . ?
Fe1 O109 1.988(4) . ?
Fe1 O104 1.990(4) . ?
Fe1 O108 1.994(4) . ?
Fe1 O112 1.997(4) . ?
Fe1 O101 1.998(4) . ?
Fe11 O102 1.883(4) . ?
Fe11 O103 1.891(4) . ?
Fe11 O101 1.997(4) . ?
Fe11 O104 2.031(4) . ?
Fe11 N102 2.319(5) . ?
Fe11 N101 2.383(5) . ?
Fe12 O107 1.904(4) . ?
Fe12 O106 1.910(4) . ?
Fe12 O108 2.015(4) . ?
Fe12 O105 2.016(4) . ?
Fe12 N104 2.264(6) . ?
Fe12 N103 2.278(5) . ?
Fe13 O110 1.902(4) . ?
Fe13 O111 1.905(4) . ?
Fe13 O109 2.006(4) . ?
Fe13 O112 2.022(4) . ?
Fe13 N106 2.278(5) . ?
Fe13 N105 2.287(5) . ?
N101 C103 1.457(7) . ?
N101 C105 1.473(8) . ?
N101 C102 1.492(8) . ?
N102 C110 1.445(7) . ?
N102 C107 1.459(9) . ?
N102 C108 1.471(10) . ?
N102 C138 1.539(7) . ?
N102 C137 1.599(8) . ?
N102 C140 1.615(7) . ?
N103 C115 1.451(8) . ?
N103 C113 1.463(8) . ?
N103 C112 1.484(8) . ?
N104 C118 1.462(7) . ?
N104 C120 1.480(8) . ?
N104 C117 1.496(8) . ?
N105 C123 1.465(8) . ?
N105 C125 1.472(8) . ?
N105 C122 1.478(8) . ?
N106 C127 1.470(8) . ?
N106 C130 1.476(8) . ?
N106 C128 1.482(8) . ?
O101 C101 1.420(7) . ?
O102 C104 1.411(7) . ?
O103 C106 1.408(7) . ?
O104 C109 1.407(6) . ?
O105 C111 1.415(7) . ?
O106 C114 1.407(7) . ?
O107 C116 1.391(7) . ?
O108 C119 1.412(7) . ?
O109 C121 1.416(7) . ?
O110 C124 1.402(7) . ?
O111 C126 1.417(7) . ?
O112 C129 1.403(7) . ?
C101 C102 1.500(9) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.508(9) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C106 C107 1.490(10) . ?
C106 C137 1.513(8) . ?
C106 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C106 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 C109 1.468(9) . ?
C108 H10R 0.9900 . ?
C108 H10S 0.9900 . ?
C109 C138 1.5212 . ?
C109 H10T 0.9900 . ?
C109 H10U 0.9900 . ?
C109 H10V 0.9900 . ?
C109 H10W 0.9899 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C137 H13A 0.9900 . ?
C137 H13B 0.9900 . ?
C138 H13C 0.9900 . ?
C138 H13D 0.9900 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C111 C112 1.507(8) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C113 C114 1.531(9) . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C115 H11L 0.9800 . ?
C115 H11M 0.9800 . ?
C115 H11N 0.9800 . ?
C116 C117 1.514(9) . ?
C116 H11O 0.9900 . ?
C116 H11P 0.9900 . ?
C117 H11Q 0.9900 . ?
C117 H11R 0.9900 . ?
C118 C119 1.521(8) . ?
C118 H11S 0.9900 . ?
C118 H11T 0.9900 . ?
C119 H11U 0.9900 . ?
C119 H11V 0.9900 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C122 1.520(8) . ?
C121 H12D 0.9900 . ?
C121 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C123 C124 1.522(9) . ?
C123 H12H 0.9900 . ?
C123 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C124 H12K 0.9900 . ?
C125 H12L 0.9800 . ?
C125 H12M 0.9800 . ?
C125 H12N 0.9800 . ?
C126 C127 1.514(9) . ?
C126 H12O 0.9900 . ?
C126 H12P 0.9900 . ?
C127 H12Q 0.9900 . ?
C127 H12R 0.9900 . ?
C128 C129 1.519(9) . ?
C128 H12S 0.9900 . ?
C128 H12T 0.9900 . ?
C129 H12U 0.9900 . ?
C129 H12V 0.9900 . ?
C130 H13E 0.9800 . ?
C130 H13F 0.9800 . ?
C130 H13G 0.9800 . ?
Fe2 O205 1.985(4) . ?
Fe2 O208 1.988(4) . ?
Fe2 O204 1.988(4) . ?
Fe2 O201 1.990(4) . ?
Fe2 O212 1.990(4) . ?
Fe2 O209 1.992(4) . ?
Fe21 O202 1.908(5) . ?
Fe21 O203 1.910(4) . ?
Fe21 O204 2.010(4) . ?
Fe21 O201 2.015(4) . ?
Fe21 N201 2.284(5) . ?
Fe21 N202 2.295(5) . ?
Fe22 O206 1.904(4) . ?
Fe22 O207 1.905(5) . ?
Fe22 O205 2.016(4) . ?
Fe22 O208 2.017(4) . ?
Fe22 N203 2.285(6) . ?
Fe22 N204 2.294(5) . ?
Fe23 O210 1.892(4) . ?
Fe23 O211 1.898(4) . ?
Fe23 O212 2.009(4) . ?
Fe23 O209 2.011(4) . ?
Fe23 N206 2.337(5) . ?
Fe23 N205 2.349(5) . ?
N201 C233 1.464(15) . ?
N201 C205 1.408(8) . ?
N201 C202 1.415(11) . ?
N201 C203 1.512(8) . ?
N201 C232 1.73(2) . ?
N202 C210 1.468(8) . ?
N202 C207 1.475(8) . ?
N202 C208 1.474(8) . ?
N203 C215 1.477(9) . ?
N203 C212 1.479(8) . ?
N203 C213 1.481(9) . ?
N204 C217 1.433(11) . ?
N204 C238 1.47(2) . ?
N204 C220 1.466(11) . ?
N204 C218 1.483(11) . ?
N204 C240 1.49(2) . ?
N204 C237 1.59(2) . ?
N205 C222 1.468(8) . ?
N205 C223 1.467(8) . ?
N205 C225 1.490(7) . ?
N206 C227 1.469(8) . ?
N206 C230 1.478(8) . ?
N206 C228 1.480(8) . ?
O201 C201 1.407(7) . ?
O202 C204 1.403(7) . ?
O203 C206 1.395(7) . ?
O204 C209 1.418(7) . ?
O205 C211 1.420(7) . ?
O206 C214 1.406(8) . ?
O207 C216 1.399(7) . ?
O208 C219 1.408(7) . ?
O209 C221 1.410(7) . ?
O210 C224 1.392(7) . ?
O211 C226 1.408(7) . ?
O212 C229 1.411(7) . ?
C201 C232 1.366(19) . ?
C201 C202 1.640(12) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 H20C 0.9900 . ?
C201 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
C202 H20F 0.9900 . ?
C203 C204 1.505(8) . ?
C203 H20G 0.9900 . ?
C203 H20H 0.9900 . ?
C232 H23A 0.9900 . ?
C232 H23B 0.9900 . ?
C233 C204 1.634(15) . ?
C233 H23C 0.9900 . ?
C233 H23D 0.9900 . ?
C204 H20I 0.9900 . ?
C204 H20J 0.9900 . ?
C204 H20K 0.9900 . ?
C204 H20L 0.9900 . ?
C205 H20M 0.9800 . ?
C205 H20N 0.9800 . ?
C205 H20O 0.9800 . ?
C206 C207 1.509(9) . ?
C206 H20P 0.9900 . ?
C206 H20Q 0.9900 . ?
C207 H20R 0.9900 . ?
C207 H20S 0.9900 . ?
C208 C209 1.520(9) . ?
C208 H20T 0.9900 . ?
C208 H20U 0.9900 . ?
C209 H20V 0.9900 . ?
C209 H20W 0.9900 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 C212 1.520(9) . ?
C211 H21D 0.9900 . ?
C211 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C212 H21G 0.9900 . ?
C213 C214 1.511(10) . ?
C213 H21H 0.9900 . ?
C213 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C214 H21K 0.9900 . ?
C215 H21L 0.9800 . ?
C215 H21M 0.9800 . ?
C215 H21N 0.9800 . ?
C216 C237 1.39(2) . ?
C216 C217 1.543(12) . ?
C216 H21O 0.9900 . ?
C216 H21P 0.9900 . ?
C216 H21Q 0.9900 . ?
C216 H21R 0.9900 . ?
C217 H21S 0.9900 . ?
C217 H21T 0.9900 . ?
C218 C219 1.495(11) . ?
C218 H21U 0.9900 . ?
C218 H21V 0.9900 . ?
C237 H23E 0.9900 . ?
C237 H23F 0.9900 . ?
C238 C219 1.60(2) . ?
C238 H23G 0.9900 . ?
C238 H23H 0.9900 . ?
C219 H21W 0.9900 . ?
C219 H21X 0.9900 . ?
C219 H21Y 0.9900 . ?
C219 H21Z 0.9900 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
C221 C222 1.531(9) . ?
C221 H22D 0.9900 . ?
C221 H22E 0.9900 . ?
C222 H22F 0.9900 . ?
C222 H22G 0.9900 . ?
C223 C224 1.506(8) . ?
C223 H22H 0.9900 . ?
C223 H22I 0.9900 . ?
C224 H22J 0.9900 . ?
C224 H22K 0.9900 . ?
C225 H22L 0.9800 . ?
C225 H22M 0.9800 . ?
C225 H22N 0.9800 . ?
C226 C227 1.507(9) . ?
C226 H22O 0.9900 . ?
C226 H22P 0.9900 . ?
C227 H22Q 0.9900 . ?
C227 H22R 0.9900 . ?
C228 C229 1.514(9) . ?
C228 H22S 0.9900 . ?
C228 H22T 0.9900 . ?
C229 H22U 0.9900 . ?
C229 H22V 0.9900 . ?
C230 H23I 0.9800 . ?
C230 H23J 0.9800 . ?
C230 H23K 0.9800 . ?
Fe3 O301 1.986(4) . ?
Fe3 O304 1.987(4) . ?
Fe3 O308 1.989(4) . ?
Fe3 O305 1.989(4) . ?
Fe3 O309 1.990(4) . ?
Fe3 O312 1.994(4) . ?
Fe31 O303 1.897(4) . ?
Fe31 O302 1.899(4) . ?
Fe31 O301 2.011(4) . ?
Fe31 O304 2.017(4) . ?
Fe31 N302 2.319(6) . ?
Fe31 N301 2.326(5) . ?
Fe32 O306 1.893(5) . ?
Fe32 O307 1.903(4) . ?
Fe32 O308 2.017(4) . ?
Fe32 O305 2.020(4) . ?
Fe32 N304 2.284(5) . ?
Fe32 N303 2.291(5) . ?
Fe33 O310 1.900(4) . ?
Fe33 O311 1.906(4) . ?
Fe33 O309 2.002(4) . ?
Fe33 O312 2.021(5) . ?
Fe33 N306 2.282(5) . ?
Fe33 N305 2.303(6) . ?
N301 C305 1.456(8) . ?
N301 C303 1.474(8) . ?
N301 C302 1.478(8) . ?
N302 C338 1.349(19) . ?
N302 C310 1.389(11) . ?
N302 C307 1.438(10) . ?
N302 C340 1.52(2) . ?
N302 C308 1.573(11) . ?
N302 C337 1.65(2) . ?
N303 C312 1.462(8) . ?
N303 C313 1.470(8) . ?
N303 C315 1.474(8) . ?
N304 C318 1.472(8) . ?
N304 C317 1.476(8) . ?
N304 C320 1.485(8) . ?
N305 C335 1.43(4) . ?
N305 C332 1.43(3) . ?
N305 C323 1.445(10) . ?
N305 C325 1.448(10) . ?
N305 C322 1.522(9) . ?
N305 C333 1.69(3) . ?
N306 C328 1.430(9) . ?
N306 C330 1.470(8) . ?
N306 C327 1.487(8) . ?
O301 C301 1.411(7) . ?
O302 C304 1.394(7) . ?
O303 C306 1.402(7) . ?
O304 C309 1.426(7) . ?
O305 C311 1.400(7) . ?
O306 C314 1.403(7) . ?
O307 C316 1.406(7) . ?
O308 C319 1.408(7) . ?
O309 C321 1.423(7) . ?
O310 C324 1.383(8) . ?
O311 C326 1.401(7) . ?
O312 C329 1.424(7) . ?
C301 C302 1.515(8) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 C304 1.509(9) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 H30I 0.9800 . ?
C305 H30J 0.9800 . ?
C305 H30K 0.9800 . ?
C306 C337 1.42(2) . ?
C306 C307 1.602(12) . ?
C306 H30L 0.9900 . ?
C306 H30M 0.9900 . ?
C306 H30N 0.9897 . ?
C306 H30O 0.9901 . ?
C307 H30P 0.9900 . ?
C307 H30Q 0.9900 . ?
C308 C309 1.432(11) . ?
C308 H30R 0.9900 . ?
C308 H30S 0.9900 . ?
C337 H33A 0.9900 . ?
C337 H33B 0.9900 . ?
C338 C309 1.66(2) . ?
C338 H33C 0.9900 . ?
C338 H33D 0.9900 . ?
C309 H30T 0.9900 . ?
C309 H30U 0.9900 . ?
C309 H30V 0.9899 . ?
C309 H30W 0.9900 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C340 H34A 0.9800 . ?
C340 H34B 0.9800 . ?
C340 H34C 0.9800 . ?
C311 C312 1.526(8) . ?
C311 H31D 0.9900 . ?
C311 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C312 H31G 0.9900 . ?
C313 C314 1.517(9) . ?
C313 H31H 0.9900 . ?
C313 H31I 0.9900 . ?
C314 H31J 0.9900 . ?
C314 H31K 0.9900 . ?
C315 H31L 0.9800 . ?
C315 H31M 0.9800 . ?
C315 H31N 0.9800 . ?
C316 C317 1.507(9) . ?
C316 H31O 0.9900 . ?
C316 H31P 0.9900 . ?
C317 H31Q 0.9900 . ?
C317 H31R 0.9900 . ?
C318 C319 1.536(9) . ?
C318 H31S 0.9900 . ?
C318 H31T 0.9900 . ?
C319 H31U 0.9900 . ?
C319 H31V 0.9900 . ?
C320 H32A 0.9800 . ?
C320 H32B 0.9800 . ?
C320 H32C 0.9800 . ?
C321 C322 1.471(10) . ?
C321 C332 1.63(3) . ?
C321 H32D 0.9900 . ?
C321 H32E 0.9900 . ?
C321 H32F 0.9900 . ?
C321 H32G 0.9900 . ?
C322 H32H 0.9900 . ?
C322 H32I 0.9900 . ?
C323 C324 1.550(11) . ?
C323 H32J 0.9900 . ?
C323 H32K 0.9900 . ?
C332 H33L 0.9900 . ?
C332 H33M 0.9900 . ?
C333 C324 1.27(3) . ?
C333 H33N 0.9900 . ?
C333 H33O 0.9900 . ?
C335 H33E 0.9800 . ?
C335 H33F 0.9800 . ?
C335 H33G 0.9800 . ?
C324 H32L 0.9900 . ?
C324 H32M 0.9900 . ?
C324 H32N 0.9900 . ?
C324 H32O 0.9900 . ?
C325 H32P 0.9800 . ?
C325 H32Q 0.9800 . ?
C325 H32R 0.9800 . ?
C326 C327 1.488(10) . ?
C326 H32S 0.9900 . ?
C326 H32T 0.9900 . ?
C327 H32U 0.9900 . ?
C327 H32V 0.9900 . ?
C328 C329 1.514(9) . ?
C328 H32W 0.9900 . ?
C328 H32X 0.9900 . ?
C329 H32Y 0.9900 . ?
C329 H32Z 0.9900 . ?
C330 H33H 0.9800 . ?
C330 H33I 0.9800 . ?
C330 H33J 0.9800 . ?
Fe4 O408 1.984(4) . ?
Fe4 O404 1.989(4) . ?
Fe4 O412 1.989(4) . ?
Fe4 O401 1.990(4) . ?
Fe4 O405 1.996(4) . ?
Fe4 O409 1.996(4) . ?
Fe41 O403 1.900(4) . ?
Fe41 O402 1.904(5) . ?
Fe41 O401 2.006(4) . ?
Fe41 O404 2.016(4) . ?
Fe41 N401 2.333(5) . ?
Fe41 N402 2.351(5) . ?
Fe42 O407 1.899(4) . ?
Fe42 O406 1.908(4) . ?
Fe42 O405 2.016(4) . ?
Fe42 O408 2.019(4) . ?
Fe42 N404 2.278(5) . ?
Fe42 N403 2.279(6) . ?
Fe43 O410 1.892(4) . ?
Fe43 O411 1.906(4) . ?
Fe43 O409 2.002(4) . ?
Fe43 O412 2.019(4) . ?
Fe43 N406 2.283(5) . ?
Fe43 N405 2.298(5) . ?
N401 C403 1.456(8) . ?
N401 C402 1.473(7) . ?
N401 C405 1.482(8) . ?
N402 C410 1.457(8) . ?
N402 C407 1.472(8) . ?
N402 C408 1.473(8) . ?
N403 C413 1.463(8) . ?
N403 C412 1.465(8) . ?
N403 C415 1.482(8) . ?
N404 C418 1.460(8) . ?
N404 C420 1.476(8) . ?
N404 C417 1.492(8) . ?
N405 C422 1.465(8) . ?
N405 C425 1.470(8) . ?
N405 C423 1.478(8) . ?
N406 C438 1.400(14) . ?
N406 C427 1.440(7) . ?
N406 C440 1.495(14) . ?
N406 C430 1.507(7) . ?
N406 C437 1.521(14) . ?
N406 C428 1.534(12) . ?
O401 C401 1.408(7) . ?
O402 C404 1.399(7) . ?
O403 C406 1.397(7) . ?
O404 C409 1.419(7) . ?
O405 C411 1.412(7) . ?
O406 C414 1.400(8) . ?
O407 C416 1.401(7) . ?
O408 C419 1.413(7) . ?
O409 C421 1.422(7) . ?
O410 C424 1.400(7) . ?
O411 C426 1.391(7) . ?
O412 C429 1.420(7) . ?
C401 C402 1.514(9) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 C404 1.514(9) . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
C405 H40I 0.9800 . ?
C405 H40J 0.9800 . ?
C405 H40K 0.9800 . ?
C406 C407 1.504(9) . ?
C406 H40L 0.9900 . ?
C406 H40M 0.9900 . ?
C407 H40N 0.9900 . ?
C407 H40O 0.9900 . ?
C408 C409 1.526(9) . ?
C408 H40P 0.9900 . ?
C408 H40Q 0.9900 . ?
C409 H40R 0.9900 . ?
C409 H40S 0.9900 . ?
C410 H41A 0.9800 . ?
C410 H41B 0.9800 . ?
C410 H41C 0.9800 . ?
C411 C412 1.518(9) . ?
C411 H41D 0.9900 . ?
C411 H41E 0.9900 . ?
C412 H41F 0.9900 . ?
C412 H41G 0.9900 . ?
C413 C414 1.514(9) . ?
C413 H41H 0.9900 . ?
C413 H41I 0.9900 . ?
C414 H41J 0.9900 . ?
C414 H41K 0.9900 . ?
C415 H41L 0.9800 . ?
C415 H41M 0.9800 . ?
C415 H41N 0.9800 . ?
C416 C417 1.512(9) . ?
C416 H41O 0.9900 . ?
C416 H41P 0.9900 . ?
C417 H41Q 0.9900 . ?
C417 H41R 0.9900 . ?
C418 C419 1.530(8) . ?
C418 H41S 0.9900 . ?
C418 H41T 0.9900 . ?
C419 H41U 0.9900 . ?
C419 H41V 0.9900 . ?
C420 H42A 0.9800 . ?
C420 H42B 0.9800 . ?
C420 H42C 0.9800 . ?
C421 C422 1.509(8) . ?
C421 H42D 0.9900 . ?
C421 H42E 0.9900 . ?
C422 H42F 0.9900 . ?
C422 H42G 0.9900 . ?
C423 C424 1.519(9) . ?
C423 H42H 0.9900 . ?
C423 H42I 0.9900 . ?
C424 H42J 0.9900 . ?
C424 H42K 0.9900 . ?
C425 H42L 0.9800 . ?
C425 H42M 0.9800 . ?
C425 H42N 0.9800 . ?
C426 C437 1.424(15) . ?
C426 C427 1.5681 . ?
C426 H42O 0.9900 . ?
C426 H42P 0.9900 . ?
C426 H42Q 0.9900 . ?
C426 H42R 0.9900 . ?
C427 H42S 0.9901 . ?
C427 H42T 0.9899 . ?
C428 C429 1.470(12) . ?
C428 H42U 0.9900 . ?
C428 H42V 0.9900 . ?
C429 C438 1.503(15) . ?
C429 H42W 0.9900 . ?
C429 H42X 0.9900 . ?
C429 H42Y 0.9897 . ?
C429 H42Z 0.9899 . ?
C430 H43A 0.9800 . ?
C430 H43B 0.9800 . ?
C430 H43C 0.9800 . ?
C437 H42S 1.2595 . ?
C437 H43D 0.9900 . ?
C437 H43E 0.9900 . ?
C438 H43F 0.9900 . ?
C438 H43G 0.9900 . ?
C440 H44A 0.9800 . ?
C440 H44B 0.9800 . ?
C440 H44C 0.9800 . ?
C1 Cl11 1.686(11) . ?
C1 Cl12 1.779(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Cl22 1.732(10) . ?
C2 Cl21 1.732(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 Cl32 1.771(7) . ?
C3 Cl31 1.777(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 Cl41 1.776(7) . ?
C4 Cl42 1.778(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 Cl52 1.751(7) . ?
C5 Cl51 1.763(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 Cl61 1.776(7) . ?
C6 Cl62 1.781(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 Cl72 1.762(7) . ?
C7 Cl71 1.780(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 Cl81 1.769(7) . ?
C8 Cl82 1.783(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 Cl92 1.761(7) . ?
C9 Cl91 1.778(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 Cl13 1.756(7) . ?
C10 Cl14 1.771(7) . ?
C10 H10X 0.9900 . ?
C10 H10Y 0.9900 . ?
C11 Cl16 1.769(6) . ?
C11 Cl15 1.780(7) . ?
C11 H11W 0.9900 . ?
C11 H11X 0.9900 . ?
C12 Cl18 1.751(7) . ?
C12 Cl17 1.773(7) . ?
C12 H12W 0.9900 . ?
C12 H12X 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O105 Fe1 O109 92.83(17) . . ?
O105 Fe1 O104 97.83(17) . . ?
O109 Fe1 O104 165.56(17) . . ?
O105 Fe1 O108 74.16(17) . . ?
O109 Fe1 O108 98.84(17) . . ?
O104 Fe1 O108 93.43(17) . . ?
O105 Fe1 O112 161.62(17) . . ?
O109 Fe1 O112 74.91(16) . . ?
O104 Fe1 O112 96.79(17) . . ?
O108 Fe1 O112 93.92(17) . . ?
O105 Fe1 O101 97.42(18) . . ?
O109 Fe1 O101 94.97(17) . . ?
O104 Fe1 O101 74.08(17) . . ?
O108 Fe1 O101 164.11(17) . . ?
O112 Fe1 O101 97.25(18) . . ?
O102 Fe11 O103 132.6(2) . . ?
O102 Fe11 O101 117.69(18) . . ?
O103 Fe11 O101 100.30(18) . . ?
O102 Fe11 O104 99.92(18) . . ?
O103 Fe11 O104 118.39(19) . . ?
O101 Fe11 O104 73.21(17) . . ?
O102 Fe11 N102 85.77(18) . . ?
O103 Fe11 N102 78.45(19) . . ?
O101 Fe11 N102 143.59(18) . . ?
O104 Fe11 N102 75.64(18) . . ?
O102 Fe11 N101 77.50(18) . . ?
O103 Fe11 N101 86.13(19) . . ?
O101 Fe11 N101 75.84(17) . . ?
O104 Fe11 N101 143.26(17) . . ?
N102 Fe11 N101 139.41(19) . . ?
O107 Fe12 O106 138.44(19) . . ?
O107 Fe12 O108 112.97(18) . . ?
O106 Fe12 O108 100.35(17) . . ?
O107 Fe12 O105 100.45(17) . . ?
O106 Fe12 O105 112.91(18) . . ?
O108 Fe12 O105 73.01(17) . . ?
O107 Fe12 N104 79.35(18) . . ?
O106 Fe12 N104 85.62(19) . . ?
O108 Fe12 N104 76.08(18) . . ?
O105 Fe12 N104 146.23(18) . . ?
O107 Fe12 N103 85.55(19) . . ?
O106 Fe12 N103 79.30(18) . . ?
O108 Fe12 N103 146.47(19) . . ?
O105 Fe12 N103 76.34(18) . . ?
N104 Fe12 N103 136.62(19) . . ?
O110 Fe13 O111 138.7(2) . . ?
O110 Fe13 O109 114.91(18) . . ?
O111 Fe13 O109 97.39(18) . . ?
O110 Fe13 O112 98.06(18) . . ?
O111 Fe13 O112 115.84(18) . . ?
O109 Fe13 O112 73.96(16) . . ?
O110 Fe13 N106 87.97(19) . . ?
O111 Fe13 N106 78.58(18) . . ?
O109 Fe13 N106 144.52(18) . . ?
O112 Fe13 N106 76.31(17) . . ?
O110 Fe13 N105 78.85(19) . . ?
O111 Fe13 N105 85.02(18) . . ?
O109 Fe13 N105 76.33(17) . . ?
O112 Fe13 N105 145.45(17) . . ?
N106 Fe13 N105 137.20(19) . . ?
C103 N101 C105 111.4(5) . . ?
C103 N101 C102 112.2(5) . . ?
C105 N101 C102 110.1(5) . . ?
C103 N101 Fe11 103.2(4) . . ?
C105 N101 Fe11 116.6(4) . . ?
C102 N101 Fe11 103.0(4) . . ?
C110 N102 C107 113.3(5) . . ?
C110 N102 C108 108.5(5) . . ?
C107 N102 C108 112.0(6) . . ?
C110 N102 C138 142.2(5) . . ?
C107 N102 C138 67.0(5) . . ?
C108 N102 C138 47.5(4) . . ?
C110 N102 C137 71.4(3) . . ?
C107 N102 C137 46.0(4) . . ?
C108 N102 C137 146.5(5) . . ?
C138 N102 C137 111.6(4) . . ?
C107 N102 C140 143.2(5) . . ?
C108 N102 C140 67.7(4) . . ?
C138 N102 C140 112.5(5) . . ?
C137 N102 C140 113.1(4) . . ?
C110 N102 Fe11 115.1(3) . . ?
C107 N102 Fe11 101.5(4) . . ?
C108 N102 Fe11 106.2(4) . . ?
C138 N102 Fe11 101.1(3) . . ?
C137 N102 Fe11 103.6(3) . . ?
C140 N102 Fe11 114.1(3) . . ?
C115 N103 C113 112.7(5) . . ?
C115 N103 C112 110.0(5) . . ?
C113 N103 C112 111.7(5) . . ?
C115 N103 Fe12 114.4(4) . . ?
C113 N103 Fe12 102.8(4) . . ?
C112 N103 Fe12 104.8(4) . . ?
C118 N104 C120 110.9(5) . . ?
C118 N104 C117 112.5(5) . . ?
C120 N104 C117 110.4(5) . . ?
C118 N104 Fe12 105.9(4) . . ?
C120 N104 Fe12 114.0(4) . . ?
C117 N104 Fe12 103.0(4) . . ?
C123 N105 C125 111.9(5) . . ?
C123 N105 C122 113.9(5) . . ?
C125 N105 C122 110.0(5) . . ?
C123 N105 Fe13 101.9(4) . . ?
C125 N105 Fe13 113.9(4) . . ?
C122 N105 Fe13 104.9(4) . . ?
C127 N106 C130 111.5(5) . . ?
C127 N106 C128 112.9(5) . . ?
C130 N106 C128 110.8(5) . . ?
C127 N106 Fe13 103.0(4) . . ?
C130 N106 Fe13 112.2(4) . . ?
C128 N106 Fe13 106.2(4) . . ?
C101 O101 Fe11 122.2(4) . . ?
C101 O101 Fe1 130.5(4) . . ?
Fe11 O101 Fe1 106.71(19) . . ?
C104 O102 Fe11 122.7(4) . . ?
C106 O103 Fe11 122.0(4) . . ?
C109 O104 Fe1 127.2(3) . . ?
C109 O104 Fe11 122.4(3) . . ?
Fe1 O104 Fe11 105.73(18) . . ?
C111 O105 Fe1 130.6(4) . . ?
C111 O105 Fe12 122.6(4) . . ?
Fe1 O105 Fe12 106.52(19) . . ?
C114 O106 Fe12 120.0(4) . . ?
C116 O107 Fe12 120.9(4) . . ?
C119 O108 Fe1 129.6(4) . . ?
C119 O108 Fe12 122.6(4) . . ?
Fe1 O108 Fe12 106.12(19) . . ?
C121 O109 Fe1 129.7(4) . . ?
C121 O109 Fe13 122.4(3) . . ?
Fe1 O109 Fe13 106.03(18) . . ?
C124 O110 Fe13 121.2(4) . . ?
C126 O111 Fe13 121.6(4) . . ?
C129 O112 Fe1 129.9(4) . . ?
C129 O112 Fe13 122.1(4) . . ?
Fe1 O112 Fe13 105.10(17) . . ?
O101 C101 C102 107.5(5) . . ?
O101 C101 H10A 110.2 . . ?
C102 C101 H10A 110.2 . . ?
O101 C101 H10B 110.2 . . ?
C102 C101 H10B 110.2 . . ?
H10A C101 H10B 108.5 . . ?
N101 C102 C101 109.7(5) . . ?
N101 C102 H10C 109.7 . . ?
C101 C102 H10C 109.7 . . ?
N101 C102 H10D 109.7 . . ?
C101 C102 H10D 109.7 . . ?
H10C C102 H10D 108.2 . . ?
N101 C103 C104 110.8(5) . . ?
N101 C103 H10E 109.5 . . ?
C104 C103 H10E 109.5 . . ?
N101 C103 H10F 109.5 . . ?
C104 C103 H10F 109.5 . . ?
H10E C103 H10F 108.1 . . ?
O102 C104 C103 108.9(5) . . ?
O102 C104 H10G 109.9 . . ?
C103 C104 H10G 109.9 . . ?
O102 C104 H10H 109.9 . . ?
C103 C104 H10H 109.9 . . ?
H10G C104 H10H 108.3 . . ?
N101 C105 H10I 109.5 . . ?
N101 C105 H10J 109.5 . . ?
H10I C105 H10J 109.5 . . ?
N101 C105 H10K 109.5 . . ?
H10I C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
O103 C106 C107 110.9(6) . . ?
O103 C106 C137 111.5(5) . . ?
C107 C106 C137 47.2(4) . . ?
O103 C106 H10L 109.5 . . ?
C107 C106 H10L 109.5 . . ?
C137 C106 H10L 65.1 . . ?
O103 C106 H10M 109.5 . . ?
C107 C106 H10M 109.5 . . ?
C137 C106 H10M 138.2 . . ?
H10L C106 H10M 108.1 . . ?
O103 C106 H10N 109.3 . . ?
C107 C106 H10N 139.0 . . ?
C137 C106 H10N 109.3 . . ?
H10L C106 H10N 47.8 . . ?
H10M C106 H10N 63.1 . . ?
O103 C106 H10O 109.4 . . ?
C107 C106 H10O 65.4 . . ?
C137 C106 H10O 109.4 . . ?
H10L C106 H10O 139.6 . . ?
H10M C106 H10O 47.5 . . ?
H10N C106 H10O 108.0 . . ?
N102 C107 C106 111.2(6) . . ?
N102 C107 H10O 138.9 . . ?
N102 C107 H10P 109.4 . . ?
C106 C107 H10P 109.4 . . ?
H10O C107 H10P 72.2 . . ?
N102 C107 H10Q 109.4 . . ?
C106 C107 H10Q 109.4 . . ?
H10O C107 H10Q 108.7 . . ?
H10P C107 H10Q 108.0 . . ?
C109 C108 N102 112.9(6) . . ?
C109 C108 H10R 109.0 . . ?
N102 C108 H10R 109.0 . . ?
C109 C108 H10S 109.0 . . ?
N102 C108 H10S 109.0 . . ?
H10R C108 H10S 107.8 . . ?
N102 C108 H10W 139.8 . . ?
H10R C108 H10W 109.0 . . ?
H10S C108 H10W 70.7 . . ?
O104 C109 C108 110.5(5) . . ?
O104 C109 C138 105.1(3) . . ?
C108 C109 C138 47.9(4) . . ?
O104 C109 H10T 109.5 . . ?
C108 C109 H10T 109.5 . . ?
C138 C109 H10T 67.1 . . ?
O104 C109 H10U 109.5 . . ?
C108 C109 H10U 109.5 . . ?
C138 C109 H10U 144.2 . . ?
H10T C109 H10U 108.1 . . ?
O104 C109 H10V 110.8 . . ?
C108 C109 H10V 137.5 . . ?
C138 C109 H10V 110.8 . . ?
H10T C109 H10V 45.8 . . ?
H10U C109 H10V 64.6 . . ?
O104 C109 H10W 110.6 . . ?
C108 C109 H10W 64.5 . . ?
C138 C109 H10W 110.8 . . ?
H10T C109 H10W 138.6 . . ?
H10U C109 H10W 48.1 . . ?
H10V C109 H10W 108.9 . . ?
N102 C110 H11A 109.5 . . ?
N102 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
N102 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C106 C137 N102 102.9(4) . . ?
C106 C137 H13A 111.2 . . ?
N102 C137 H13A 111.2 . . ?
C106 C137 H13B 111.2 . . ?
N102 C137 H13B 111.2 . . ?
H13A C137 H13B 109.1 . . ?
C109 C138 N102 106.4(3) . . ?
C109 C138 H13C 110.5 . . ?
N102 C138 H13C 110.5 . . ?
C109 C138 H13D 110.5 . . ?
N102 C138 H13D 110.5 . . ?
H13C C138 H13D 108.6 . . ?
N102 C140 H14A 109.5 . . ?
N102 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
N102 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
O105 C111 C112 108.1(5) . . ?
O105 C111 H11D 110.1 . . ?
C112 C111 H11D 110.1 . . ?
O105 C111 H11E 110.1 . . ?
C112 C111 H11E 110.1 . . ?
H11D C111 H11E 108.4 . . ?
N103 C112 C111 111.1(5) . . ?
N103 C112 H11F 109.4 . . ?
C111 C112 H11F 109.4 . . ?
N103 C112 H11G 109.4 . . ?
C111 C112 H11G 109.4 . . ?
H11F C112 H11G 108.0 . . ?
N103 C113 C114 107.7(6) . . ?
N103 C113 H11H 110.2 . . ?
C114 C113 H11H 110.2 . . ?
N103 C113 H11I 110.2 . . ?
C114 C113 H11I 110.2 . . ?
H11H C113 H11I 108.5 . . ?
O106 C114 C113 110.1(5) . . ?
O106 C114 H11J 109.6 . . ?
C113 C114 H11J 109.6 . . ?
O106 C114 H11K 109.6 . . ?
C113 C114 H11K 109.6 . . ?
H11J C114 H11K 108.2 . . ?
N103 C115 H11L 109.5 . . ?
N103 C115 H11M 109.5 . . ?
H11L C115 H11M 109.5 . . ?
N103 C115 H11N 109.5 . . ?
H11L C115 H11N 109.5 . . ?
H11M C115 H11N 109.5 . . ?
O107 C116 C117 110.9(5) . . ?
O107 C116 H11O 109.5 . . ?
C117 C116 H11O 109.5 . . ?
O107 C116 H11P 109.5 . . ?
C117 C116 H11P 109.5 . . ?
H11O C116 H11P 108.1 . . ?
N104 C117 C116 107.6(5) . . ?
N104 C117 H11Q 110.2 . . ?
C116 C117 H11Q 110.2 . . ?
N104 C117 H11R 110.2 . . ?
C116 C117 H11R 110.2 . . ?
H11Q C117 H11R 108.5 . . ?
N104 C118 C119 110.5(5) . . ?
N104 C118 H11S 109.6 . . ?
C119 C118 H11S 109.6 . . ?
N104 C118 H11T 109.6 . . ?
C119 C118 H11T 109.6 . . ?
H11S C118 H11T 108.1 . . ?
O108 C119 C118 107.6(5) . . ?
O108 C119 H11U 110.2 . . ?
C118 C119 H11U 110.2 . . ?
O108 C119 H11V 110.2 . . ?
C118 C119 H11V 110.2 . . ?
H11U C119 H11V 108.5 . . ?
N104 C120 H12A 109.5 . . ?
N104 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
N104 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O109 C121 C122 108.4(5) . . ?
O109 C121 H12D 110.0 . . ?
C122 C121 H12D 110.0 . . ?
O109 C121 H12E 110.0 . . ?
C122 C121 H12E 110.0 . . ?
H12D C121 H12E 108.4 . . ?
N105 C122 C121 109.8(5) . . ?
N105 C122 H12F 109.7 . . ?
C121 C122 H12F 109.7 . . ?
N105 C122 H12G 109.7 . . ?
C121 C122 H12G 109.7 . . ?
H12F C122 H12G 108.2 . . ?
N105 C123 C124 108.4(5) . . ?
N105 C123 H12H 110.0 . . ?
C124 C123 H12H 110.0 . . ?
N105 C123 H12I 110.0 . . ?
C124 C123 H12I 110.0 . . ?
H12H C123 H12I 108.4 . . ?
O110 C124 C123 109.4(5) . . ?
O110 C124 H12J 109.8 . . ?
C123 C124 H12J 109.8 . . ?
O110 C124 H12K 109.8 . . ?
C123 C124 H12K 109.8 . . ?
H12J C124 H12K 108.2 . . ?
N105 C125 H12L 109.5 . . ?
N105 C125 H12M 109.5 . . ?
H12L C125 H12M 109.5 . . ?
N105 C125 H12N 109.5 . . ?
H12L C125 H12N 109.5 . . ?
H12M C125 H12N 109.5 . . ?
O111 C126 C127 108.9(5) . . ?
O111 C126 H12O 109.9 . . ?
C127 C126 H12O 109.9 . . ?
O111 C126 H12P 109.9 . . ?
C127 C126 H12P 109.9 . . ?
H12O C126 H12P 108.3 . . ?
N106 C127 C126 108.6(5) . . ?
N106 C127 H12Q 110.0 . . ?
C126 C127 H12Q 110.0 . . ?
N106 C127 H12R 110.0 . . ?
C126 C127 H12R 110.0 . . ?
H12Q C127 H12R 108.3 . . ?
N106 C128 C129 109.7(5) . . ?
N106 C128 H12S 109.7 . . ?
C129 C128 H12S 109.7 . . ?
N106 C128 H12T 109.7 . . ?
C129 C128 H12T 109.7 . . ?
H12S C128 H12T 108.2 . . ?
O112 C129 C128 109.2(5) . . ?
O112 C129 H12U 109.8 . . ?
C128 C129 H12U 109.8 . . ?
O112 C129 H12V 109.8 . . ?
C128 C129 H12V 109.8 . . ?
H12U C129 H12V 108.3 . . ?
N106 C130 H13E 109.5 . . ?
N106 C130 H13F 109.5 . . ?
H13E C130 H13F 109.5 . . ?
N106 C130 H13G 109.5 . . ?
H13E C130 H13G 109.5 . . ?
H13F C130 H13G 109.5 . . ?
O205 Fe2 O208 74.40(17) . . ?
O205 Fe2 O204 98.59(18) . . ?
O208 Fe2 O204 94.61(17) . . ?
O205 Fe2 O201 93.16(18) . . ?
O208 Fe2 O201 162.06(18) . . ?
O204 Fe2 O201 74.17(17) . . ?
O205 Fe2 O212 165.70(18) . . ?
O208 Fe2 O212 97.72(17) . . ?
O204 Fe2 O212 93.88(18) . . ?
O201 Fe2 O212 96.97(18) . . ?
O205 Fe2 O209 94.47(18) . . ?
O208 Fe2 O209 96.70(18) . . ?
O204 Fe2 O209 164.62(18) . . ?
O201 Fe2 O209 97.12(17) . . ?
O212 Fe2 O209 74.32(17) . . ?
O202 Fe21 O203 137.7(2) . . ?
O202 Fe21 O204 99.16(18) . . ?
O203 Fe21 O204 113.84(19) . . ?
O202 Fe21 O201 114.51(19) . . ?
O203 Fe21 O201 100.39(19) . . ?
O204 Fe21 O201 73.16(16) . . ?
O202 Fe21 N201 78.7(2) . . ?
O203 Fe21 N201 87.2(2) . . ?
O204 Fe21 N201 145.88(18) . . ?
O201 Fe21 N201 76.90(18) . . ?
O202 Fe21 N202 84.5(2) . . ?
O203 Fe21 N202 78.75(19) . . ?
O204 Fe21 N202 76.27(18) . . ?
O201 Fe21 N202 146.04(19) . . ?
N201 Fe21 N202 136.4(2) . . ?
O206 Fe22 O207 137.7(2) . . ?
O206 Fe22 O205 114.38(19) . . ?
O207 Fe22 O205 99.18(19) . . ?
O206 Fe22 O208 99.36(19) . . ?
O207 Fe22 O208 115.07(19) . . ?
O205 Fe22 O208 73.12(17) . . ?
O206 Fe22 N203 79.1(2) . . ?
O207 Fe22 N203 85.1(2) . . ?
O205 Fe22 N203 76.17(19) . . ?
O208 Fe22 N203 145.39(19) . . ?
O206 Fe22 N204 86.8(2) . . ?
O207 Fe22 N204 78.6(2) . . ?
O205 Fe22 N204 145.34(19) . . ?
O208 Fe22 N204 76.66(19) . . ?
N203 Fe22 N204 137.1(2) . . ?
O210 Fe23 O211 136.63(19) . . ?
O210 Fe23 O212 99.27(18) . . ?
O211 Fe23 O212 116.02(18) . . ?
O210 Fe23 O209 115.57(18) . . ?
O211 Fe23 O209 98.78(18) . . ?
O212 Fe23 O209 73.49(17) . . ?
O210 Fe23 N206 86.54(18) . . ?
O211 Fe23 N206 78.35(18) . . ?
O212 Fe23 N206 76.89(17) . . ?
O209 Fe23 N206 145.31(18) . . ?
O210 Fe23 N205 78.05(18) . . ?
O211 Fe23 N205 85.78(18) . . ?
O212 Fe23 N205 144.93(18) . . ?
O209 Fe23 N205 76.34(18) . . ?
N206 Fe23 N205 136.88(18) . . ?
C233 N201 C205 134.9(9) . . ?
C233 N201 C202 55.8(8) . . ?
C205 N201 C202 122.5(7) . . ?
C233 N201 C203 55.7(8) . . ?
C205 N201 C203 96.0(6) . . ?
C202 N201 C203 109.9(7) . . ?
C233 N201 C232 108.3(10) . . ?
C205 N201 C232 83.0(8) . . ?
C202 N201 C232 52.7(8) . . ?
C203 N201 C232 155.0(8) . . ?
C233 N201 Fe21 103.4(7) . . ?
C205 N201 Fe21 117.6(4) . . ?
C202 N201 Fe21 106.0(5) . . ?
C203 N201 Fe21 102.2(4) . . ?
C232 N201 Fe21 100.3(7) . . ?
C210 N202 C207 110.2(5) . . ?
C210 N202 C208 111.5(5) . . ?
C207 N202 C208 112.8(5) . . ?
C210 N202 Fe21 114.6(4) . . ?
C207 N202 Fe21 102.3(4) . . ?
C208 N202 Fe21 105.1(4) . . ?
C215 N203 C212 110.9(5) . . ?
C215 N203 C213 110.3(6) . . ?
C212 N203 C213 113.1(6) . . ?
C215 N203 Fe22 114.4(4) . . ?
C212 N203 Fe22 105.7(4) . . ?
C213 N203 Fe22 102.1(4) . . ?
C217 N204 C238 64.9(10) . . ?
C217 N204 C220 113.4(8) . . ?
C238 N204 C220 140.1(10) . . ?
C217 N204 C218 113.3(7) . . ?
C238 N204 C218 49.4(10) . . ?
C220 N204 C218 109.7(7) . . ?
C217 N204 C240 132.3(11) . . ?
C238 N204 C240 113.1(14) . . ?
C218 N204 C240 73.9(11) . . ?
C238 N204 C237 106.4(14) . . ?
C220 N204 C237 74.7(10) . . ?
C218 N204 C237 148.1(10) . . ?
C240 N204 C237 105.9(13) . . ?
C217 N204 Fe22 102.9(5) . . ?
C238 N204 Fe22 106.0(9) . . ?
C220 N204 Fe22 112.7(5) . . ?
C218 N204 Fe22 104.4(5) . . ?
C240 N204 Fe22 121.5(10) . . ?
C237 N204 Fe22 102.5(8) . . ?
C222 N205 C223 112.3(5) . . ?
C222 N205 C225 110.5(5) . . ?
C223 N205 C225 109.9(5) . . ?
C222 N205 Fe23 104.1(4) . . ?
C223 N205 Fe23 103.3(4) . . ?
C225 N205 Fe23 116.6(4) . . ?
C227 N206 C230 110.2(5) . . ?
C227 N206 C228 112.7(5) . . ?
C230 N206 C228 110.3(5) . . ?
C227 N206 Fe23 103.1(4) . . ?
C230 N206 Fe23 116.6(4) . . ?
C228 N206 Fe23 103.7(4) . . ?
C201 O201 Fe2 131.4(4) . . ?
C201 O201 Fe21 121.1(4) . . ?
Fe2 O201 Fe21 106.19(18) . . ?
C204 O202 Fe21 120.8(4) . . ?
C206 O203 Fe21 120.9(4) . . ?
C209 O204 Fe2 129.1(4) . . ?
C209 O204 Fe21 122.8(4) . . ?
Fe2 O204 Fe21 106.43(18) . . ?
C211 O205 Fe2 129.1(4) . . ?
C211 O205 Fe22 122.8(4) . . ?
Fe2 O205 Fe22 106.31(19) . . ?
C214 O206 Fe22 120.8(4) . . ?
C216 O207 Fe22 121.6(4) . . ?
C219 O208 Fe2 130.2(4) . . ?
C219 O208 Fe22 121.5(4) . . ?
Fe2 O208 Fe22 106.17(19) . . ?
C221 O209 Fe2 132.0(4) . . ?
C221 O209 Fe23 121.2(4) . . ?
Fe2 O209 Fe23 106.0(2) . . ?
C224 O210 Fe23 121.9(4) . . ?
C226 O211 Fe23 122.3(4) . . ?
C229 O212 Fe2 131.4(4) . . ?
C229 O212 Fe23 120.8(4) . . ?
Fe2 O212 Fe23 106.15(19) . . ?
C232 C201 O201 112.5(9) . . ?
C232 C201 C202 55.8(10) . . ?
O201 C201 C202 105.5(6) . . ?
C232 C201 H20A 56.2 . . ?
O201 C201 H20A 110.6 . . ?
C202 C201 H20A 110.6 . . ?
C232 C201 H20B 136.8 . . ?
O201 C201 H20B 110.6 . . ?
C202 C201 H20B 110.6 . . ?
H20A C201 H20B 108.8 . . ?
C232 C201 H20C 109.1 . . ?
O201 C201 H20C 109.1 . . ?
C202 C201 H20C 59.3 . . ?
H20A C201 H20C 140.2 . . ?
H20B C201 H20C 53.7 . . ?
C232 C201 H20D 109.1 . . ?
O201 C201 H20D 109.1 . . ?
C202 C201 H20D 145.4 . . ?
H20A C201 H20D 56.5 . . ?
H20B C201 H20D 56.3 . . ?
H20C C201 H20D 107.8 . . ?
N201 C202 C201 106.2(7) . . ?
N201 C202 H20E 110.5 . . ?
C201 C202 H20E 110.5 . . ?
N201 C202 H20F 110.5 . . ?
C201 C202 H20F 110.5 . . ?
H20E C202 H20F 108.7 . . ?
C204 C203 N201 106.2(6) . . ?
C204 C203 H20G 110.5 . . ?
N201 C203 H20G 110.5 . . ?
C204 C203 H20H 110.5 . . ?
N201 C203 H20H 110.5 . . ?
H20G C203 H20H 108.7 . . ?
C201 C232 N201 103.7(12) . . ?
C201 C232 H23A 111.0 . . ?
N201 C232 H23A 111.0 . . ?
C201 C232 H23B 111.0 . . ?
N201 C232 H23B 111.0 . . ?
H23A C232 H23B 109.0 . . ?
N201 C233 C204 102.2(9) . . ?
N201 C233 H23C 111.3 . . ?
C204 C233 H23C 111.3 . . ?
N201 C233 H23D 111.3 . . ?
C204 C233 H23D 111.3 . . ?
H23C C233 H23D 109.2 . . ?
O202 C204 C203 109.0(6) . . ?
O202 C204 C233 108.9(8) . . ?
C203 C204 C233 52.4(8) . . ?
O202 C204 H20I 109.9 . . ?
C203 C204 H20I 109.9 . . ?
C233 C204 H20I 60.7 . . ?
O202 C204 H20J 109.9 . . ?
C203 C204 H20J 109.9 . . ?
C233 C204 H20J 141.1 . . ?
H20I C204 H20J 108.3 . . ?
O202 C204 H20K 109.9 . . ?
C203 C204 H20K 140.9 . . ?
C233 C204 H20K 109.9 . . ?
H20I C204 H20K 52.1 . . ?
H20J C204 H20K 59.2 . . ?
O202 C204 H20L 109.9 . . ?
C203 C204 H20L 60.7 . . ?
C233 C204 H20L 109.9 . . ?
H20I C204 H20L 139.9 . . ?
H20J C204 H20L 52.1 . . ?
H20K C204 H20L 108.3 . . ?
N201 C205 H20M 109.5 . . ?
N201 C205 H20N 109.5 . . ?
H20M C205 H20N 109.5 . . ?
N201 C205 H20O 109.5 . . ?
H20M C205 H20O 109.5 . . ?
H20N C205 H20O 109.5 . . ?
O203 C206 C207 110.6(5) . . ?
O203 C206 H20P 109.5 . . ?
C207 C206 H20P 109.5 . . ?
O203 C206 H20Q 109.5 . . ?
C207 C206 H20Q 109.5 . . ?
H20P C206 H20Q 108.1 . . ?
N202 C207 C206 108.5(6) . . ?
N202 C207 H20R 110.0 . . ?
C206 C207 H20R 110.0 . . ?
N202 C207 H20S 110.0 . . ?
C206 C207 H20S 110.0 . . ?
H20R C207 H20S 108.4 . . ?
N202 C208 C209 110.8(5) . . ?
N202 C208 H20T 109.5 . . ?
C209 C208 H20T 109.5 . . ?
N202 C208 H20U 109.5 . . ?
C209 C208 H20U 109.5 . . ?
H20T C208 H20U 108.1 . . ?
O204 C209 C208 108.0(5) . . ?
O204 C209 H20V 110.1 . . ?
C208 C209 H20V 110.1 . . ?
O204 C209 H20W 110.1 . . ?
C208 C209 H20W 110.1 . . ?
H20V C209 H20W 108.4 . . ?
N202 C210 H21A 109.5 . . ?
N202 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
N202 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
O205 C211 C212 108.0(5) . . ?
O205 C211 H21D 110.1 . . ?
C212 C211 H21D 110.1 . . ?
O205 C211 H21E 110.1 . . ?
C212 C211 H21E 110.1 . . ?
H21D C211 H21E 108.4 . . ?
N203 C212 C211 110.5(5) . . ?
N203 C212 H21F 109.5 . . ?
C211 C212 H21F 109.5 . . ?
N203 C212 H21G 109.5 . . ?
C211 C212 H21G 109.5 . . ?
H21F C212 H21G 108.1 . . ?
N203 C213 C214 108.2(6) . . ?
N203 C213 H21H 110.0 . . ?
C214 C213 H21H 110.0 . . ?
N203 C213 H21I 110.0 . . ?
C214 C213 H21I 110.0 . . ?
H21H C213 H21I 108.4 . . ?
O206 C214 C213 109.7(6) . . ?
O206 C214 H21J 109.7 . . ?
C213 C214 H21J 109.7 . . ?
O206 C214 H21K 109.7 . . ?
C213 C214 H21K 109.7 . . ?
H21J C214 H21K 108.2 . . ?
N203 C215 H21L 109.5 . . ?
N203 C215 H21M 109.5 . . ?
H21L C215 H21M 109.5 . . ?
N203 C215 H21N 109.5 . . ?
H21L C215 H21N 109.5 . . ?
H21M C215 H21N 109.5 . . ?
C237 C216 O207 114.7(11) . . ?
O207 C216 C217 108.7(6) . . ?
C237 C216 H21O 133.9 . . ?
O207 C216 H21O 110.0 . . ?
C217 C216 H21O 110.0 . . ?
C237 C216 H21P 66.7 . . ?
O207 C216 H21P 110.0 . . ?
C217 C216 H21P 110.0 . . ?
H21O C216 H21P 108.3 . . ?
C237 C216 H21Q 106.7 . . ?
O207 C216 H21Q 108.5 . . ?
C217 C216 H21Q 67.4 . . ?
H21O C216 H21Q 45.9 . . ?
H21P C216 H21Q 139.8 . . ?
C237 C216 H21R 110.0 . . ?
O207 C216 H21R 108.9 . . ?
C217 C216 H21R 141.5 . . ?
H21O C216 H21R 63.9 . . ?
H21P C216 H21R 47.9 . . ?
H21Q C216 H21R 107.7 . . ?
N204 C217 C216 109.3(8) . . ?
N204 C217 H21Q 139.3 . . ?
N204 C217 H21S 109.8 . . ?
C216 C217 H21S 109.8 . . ?
H21Q C217 H21S 105.9 . . ?
N204 C217 H21T 109.8 . . ?
C216 C217 H21T 109.8 . . ?
H21Q C217 H21T 75.8 . . ?
H21S C217 H21T 108.3 . . ?
N204 C218 C219 110.8(7) . . ?
N204 C218 H21U 109.5 . . ?
C219 C218 H21U 109.5 . . ?
N204 C218 H21V 109.5 . . ?
C219 C218 H21V 109.5 . . ?
H21U C218 H21V 108.1 . . ?
N204 C218 H21Y 141.3 . . ?
H21U C218 H21Y 105.5 . . ?
H21V C218 H21Y 74.0 . . ?
C216 C237 N204 108.8(15) . . ?
C216 C237 H23E 109.9 . . ?
N204 C237 H23E 109.9 . . ?
C216 C237 H23F 109.9 . . ?
N204 C237 H23F 109.9 . . ?
H23E C237 H23F 108.3 . . ?
N204 C238 C219 105.9(14) . . ?
N204 C238 H23G 110.6 . . ?
C219 C238 H23G 110.6 . . ?
N204 C238 H23H 110.6 . . ?
C219 C238 H23H 110.6 . . ?
H23G C238 H23H 108.7 . . ?
O208 C219 C218 109.2(6) . . ?
O208 C219 C238 107.2(9) . . ?
C218 C219 C238 46.7(9) . . ?
O208 C219 H21W 109.9 . . ?
C218 C219 H21W 109.9 . . ?
C238 C219 H21W 141.6 . . ?
O208 C219 H21X 109.9 . . ?
C218 C219 H21X 109.8 . . ?
C238 C219 H21X 67.1 . . ?
H21W C219 H21X 108.3 . . ?
O208 C219 H21Y 110.4 . . ?
C218 C219 H21Y 66.2 . . ?
C238 C219 H21Y 110.3 . . ?
H21W C219 H21Y 46.4 . . ?
H21X C219 H21Y 138.3 . . ?
O208 C219 H21Z 110.2 . . ?
C218 C219 H21Z 139.2 . . ?
C238 C219 H21Z 110.2 . . ?
H21W C219 H21Z 65.5 . . ?
H21X C219 H21Z 45.6 . . ?
H21Y C219 H21Z 108.6 . . ?
N204 C220 H22A 109.5 . . ?
N204 C220 H22B 109.5 . . ?
H22A C220 H22B 109.5 . . ?
N204 C220 H22C 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
N204 C240 H24A 109.5 . . ?
N204 C240 H24B 109.5 . . ?
H24A C240 H24B 109.5 . . ?
N204 C240 H24C 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
O209 C221 C222 107.2(5) . . ?
O209 C221 H22D 110.3 . . ?
C222 C221 H22D 110.3 . . ?
O209 C221 H22E 110.3 . . ?
C222 C221 H22E 110.3 . . ?
H22D C221 H22E 108.5 . . ?
N205 C222 C221 109.5(5) . . ?
N205 C222 H22F 109.8 . . ?
C221 C222 H22F 109.8 . . ?
N205 C222 H22G 109.8 . . ?
C221 C222 H22G 109.8 . . ?
H22F C222 H22G 108.2 . . ?
N205 C223 C224 109.2(5) . . ?
N205 C223 H22H 109.8 . . ?
C224 C223 H22H 109.8 . . ?
N205 C223 H22I 109.8 . . ?
C224 C223 H22I 109.8 . . ?
H22H C223 H22I 108.3 . . ?
O210 C224 C223 110.6(5) . . ?
O210 C224 H22J 109.5 . . ?
C223 C224 H22J 109.5 . . ?
O210 C224 H22K 109.5 . . ?
C223 C224 H22K 109.5 . . ?
H22J C224 H22K 108.1 . . ?
N205 C225 H22L 109.5 . . ?
N205 C225 H22M 109.5 . . ?
H22L C225 H22M 109.5 . . ?
N205 C225 H22N 109.5 . . ?
H22L C225 H22N 109.5 . . ?
H22M C225 H22N 109.5 . . ?
O211 C226 C227 109.5(5) . . ?
O211 C226 H22O 109.8 . . ?
C227 C226 H22O 109.8 . . ?
O211 C226 H22P 109.8 . . ?
C227 C226 H22P 109.8 . . ?
H22O C226 H22P 108.2 . . ?
N206 C227 C226 110.6(5) . . ?
N206 C227 H22Q 109.5 . . ?
C226 C227 H22Q 109.5 . . ?
N206 C227 H22R 109.5 . . ?
C226 C227 H22R 109.5 . . ?
H22Q C227 H22R 108.1 . . ?
N206 C228 C229 110.0(5) . . ?
N206 C228 H22S 109.7 . . ?
C229 C228 H22S 109.7 . . ?
N206 C228 H22T 109.7 . . ?
C229 C228 H22T 109.7 . . ?
H22S C228 H22T 108.2 . . ?
O212 C229 C228 108.1(5) . . ?
O212 C229 H22U 110.1 . . ?
C228 C229 H22U 110.1 . . ?
O212 C229 H22V 110.1 . . ?
C228 C229 H22V 110.1 . . ?
H22U C229 H22V 108.4 . . ?
N206 C230 H23I 109.5 . . ?
N206 C230 H23J 109.5 . . ?
H23I C230 H23J 109.5 . . ?
N206 C230 H23K 109.5 . . ?
H23I C230 H23K 109.5 . . ?
H23J C230 H23K 109.5 . . ?
O301 Fe3 O304 74.29(17) . . ?
O301 Fe3 O308 163.04(18) . . ?
O304 Fe3 O308 93.42(18) . . ?
O301 Fe3 O305 95.10(17) . . ?
O304 Fe3 O305 98.52(18) . . ?
O308 Fe3 O305 74.85(16) . . ?
O301 Fe3 O309 96.13(18) . . ?
O304 Fe3 O309 165.50(18) . . ?
O308 Fe3 O309 98.00(18) . . ?
O305 Fe3 O309 93.10(18) . . ?
O301 Fe3 O312 97.46(17) . . ?
O304 Fe3 O312 95.87(18) . . ?
O308 Fe3 O312 95.37(17) . . ?
O305 Fe3 O312 163.01(18) . . ?
O309 Fe3 O312 74.25(17) . . ?
O303 Fe31 O302 135.6(2) . . ?
O303 Fe31 O301 100.55(18) . . ?
O302 Fe31 O301 115.47(19) . . ?
O303 Fe31 O304 114.92(18) . . ?
O302 Fe31 O304 100.36(18) . . ?
O301 Fe31 O304 73.12(17) . . ?
O303 Fe31 N302 78.52(19) . . ?
O302 Fe31 N302 85.28(19) . . ?
O301 Fe31 N302 145.17(18) . . ?
O304 Fe31 N302 75.87(19) . . ?
O303 Fe31 N301 86.60(19) . . ?
O302 Fe31 N301 78.36(19) . . ?
O301 Fe31 N301 75.97(18) . . ?
O304 Fe31 N301 144.92(18) . . ?
N302 Fe31 N301 137.95(19) . . ?
O306 Fe32 O307 138.10(19) . . ?
O306 Fe32 O308 99.95(18) . . ?
O307 Fe32 O308 114.26(18) . . ?
O306 Fe32 O305 113.72(18) . . ?
O307 Fe32 O305 99.15(18) . . ?
O308 Fe32 O305 73.58(16) . . ?
O306 Fe32 N304 86.89(19) . . ?
O307 Fe32 N304 78.98(18) . . ?
O308 Fe32 N304 76.22(17) . . ?
O305 Fe32 N304 145.80(18) . . ?
O306 Fe32 N303 78.86(18) . . ?
O307 Fe32 N303 85.05(18) . . ?
O308 Fe32 N303 146.04(17) . . ?
O305 Fe32 N303 75.98(17) . . ?
N304 Fe32 N303 136.91(18) . . ?
O310 Fe33 O311 136.7(2) . . ?
O310 Fe33 O309 115.27(19) . . ?
O311 Fe33 O309 98.97(19) . . ?
O310 Fe33 O312 98.34(19) . . ?
O311 Fe33 O312 117.00(19) . . ?
O309 Fe33 O312 73.43(17) . . ?
O310 Fe33 N306 86.76(19) . . ?
O311 Fe33 N306 78.8(2) . . ?
O309 Fe33 N306 144.61(19) . . ?
O312 Fe33 N306 76.31(19) . . ?
O310 Fe33 N305 78.67(19) . . ?
O311 Fe33 N305 85.0(2) . . ?
O309 Fe33 N305 76.36(19) . . ?
O312 Fe33 N305 144.83(19) . . ?
N306 Fe33 N305 137.6(2) . . ?
C305 N301 C303 110.3(5) . . ?
C305 N301 C302 110.2(5) . . ?
C303 N301 C302 112.8(5) . . ?
C305 N301 Fe31 116.5(4) . . ?
C303 N301 Fe31 102.8(4) . . ?
C302 N301 Fe31 103.9(4) . . ?
C338 N302 C310 134.5(11) . . ?
C338 N302 C307 60.6(9) . . ?
C310 N302 C307 117.6(7) . . ?
C338 N302 C340 116.5(13) . . ?
C307 N302 C340 136.4(10) . . ?
C338 N302 C308 49.0(9) . . ?
C310 N302 C308 107.6(7) . . ?
C307 N302 C308 109.5(6) . . ?
C340 N302 C308 78.7(9) . . ?
C338 N302 C337 111.2(12) . . ?
C310 N302 C337 73.1(9) . . ?
C307 N302 C337 52.4(8) . . ?
C340 N302 C337 102.0(11) . . ?
C308 N302 C337 153.9(9) . . ?
C338 N302 Fe31 108.3(9) . . ?
C310 N302 Fe31 115.6(6) . . ?
C307 N302 Fe31 102.4(5) . . ?
C340 N302 Fe31 117.7(9) . . ?
C308 N302 Fe31 103.2(5) . . ?
C337 N302 Fe31 99.5(8) . . ?
C312 N303 C313 113.5(5) . . ?
C312 N303 C315 110.6(5) . . ?
C313 N303 C315 111.9(5) . . ?
C312 N303 Fe32 105.1(4) . . ?
C313 N303 Fe32 101.4(3) . . ?
C315 N303 Fe32 114.0(4) . . ?
C318 N304 C317 113.3(5) . . ?
C318 N304 C320 110.7(5) . . ?
C317 N304 C320 110.9(5) . . ?
C318 N304 Fe32 105.5(4) . . ?
C317 N304 Fe32 102.6(4) . . ?
C320 N304 Fe32 113.5(4) . . ?
C335 N305 C332 119(2) . . ?
C335 N305 C323 129.6(16) . . ?
C332 N305 C323 62.9(14) . . ?
C332 N305 C325 138.7(15) . . ?
C323 N305 C325 115.0(7) . . ?
C335 N305 C322 82.2(15) . . ?
C332 N305 C322 49.9(14) . . ?
C323 N305 C322 112.2(6) . . ?
C325 N305 C322 109.6(6) . . ?
C335 N305 C333 103(2) . . ?
C332 N305 C333 102.8(19) . . ?
C325 N305 C333 78.9(13) . . ?
C322 N305 C333 147.8(13) . . ?
C335 N305 Fe33 122.1(15) . . ?
C332 N305 Fe33 106.2(14) . . ?
C323 N305 Fe33 101.9(5) . . ?
C325 N305 Fe33 114.0(5) . . ?
C322 N305 Fe33 103.5(4) . . ?
C333 N305 Fe33 100.7(12) . . ?
C328 N306 C330 111.2(6) . . ?
C328 N306 C327 112.5(6) . . ?
C330 N306 C327 110.8(6) . . ?
C328 N306 Fe33 107.0(4) . . ?
C330 N306 Fe33 113.2(4) . . ?
C327 N306 Fe33 101.7(4) . . ?
C301 O301 Fe3 130.7(4) . . ?
C301 O301 Fe31 122.0(4) . . ?
Fe3 O301 Fe31 106.32(19) . . ?
C304 O302 Fe31 122.3(4) . . ?
C306 O303 Fe31 121.5(4) . . ?
C309 O304 Fe3 129.2(4) . . ?
C309 O304 Fe31 122.3(4) . . ?
Fe3 O304 Fe31 106.01(19) . . ?
C311 O305 Fe3 130.7(4) . . ?
C311 O305 Fe32 122.7(4) . . ?
Fe3 O305 Fe32 105.72(18) . . ?
C314 O306 Fe32 121.8(4) . . ?
C316 O307 Fe32 121.0(4) . . ?
C319 O308 Fe3 129.7(4) . . ?
C319 O308 Fe32 122.7(4) . . ?
Fe3 O308 Fe32 105.85(18) . . ?
C321 O309 Fe3 129.5(4) . . ?
C321 O309 Fe33 122.6(4) . . ?
Fe3 O309 Fe33 106.54(19) . . ?
C324 O310 Fe33 121.1(4) . . ?
C326 O311 Fe33 122.1(4) . . ?
C329 O312 Fe3 127.8(4) . . ?
C329 O312 Fe33 121.9(4) . . ?
Fe3 O312 Fe33 105.65(19) . . ?
O301 C301 C302 107.4(5) . . ?
O301 C301 H30A 110.2 . . ?
C302 C301 H30A 110.2 . . ?
O301 C301 H30B 110.2 . . ?
C302 C301 H30B 110.2 . . ?
H30A C301 H30B 108.5 . . ?
N301 C302 C301 109.2(5) . . ?
N301 C302 H30C 109.8 . . ?
C301 C302 H30C 109.8 . . ?
N301 C302 H30D 109.8 . . ?
C301 C302 H30D 109.9 . . ?
H30C C302 H30D 108.3 . . ?
N301 C303 C304 109.5(5) . . ?
N301 C303 H30E 109.8 . . ?
C304 C303 H30E 109.8 . . ?
N301 C303 H30F 109.8 . . ?
C304 C303 H30F 109.8 . . ?
H30E C303 H30F 108.2 . . ?
O302 C304 C303 110.6(5) . . ?
O302 C304 H30G 109.5 . . ?
C303 C304 H30G 109.5 . . ?
O302 C304 H30H 109.5 . . ?
C303 C304 H30H 109.5 . . ?
H30G C304 H30H 108.1 . . ?
N301 C305 H30I 109.5 . . ?
N301 C305 H30J 109.5 . . ?
H30I C305 H30J 109.5 . . ?
N301 C305 H30K 109.5 . . ?
H30I C305 H30K 109.5 . . ?
H30J C305 H30K 109.5 . . ?
O303 C306 C337 111.0(9) . . ?
O303 C306 C307 109.3(6) . . ?
C337 C306 C307 53.7(9) . . ?
O303 C306 H30L 109.8 . . ?
C337 C306 H30L 58.7 . . ?
C307 C306 H30L 109.8 . . ?
O303 C306 H30M 109.8 . . ?
C337 C306 H30M 139.1 . . ?
C307 C306 H30M 109.8 . . ?
H30L C306 H30M 108.3 . . ?
O303 C306 H30N 109.6 . . ?
C337 C306 H30N 110.7 . . ?
C307 C306 H30N 141.1 . . ?
H30L C306 H30N 55.6 . . ?
H30M C306 H30N 55.7 . . ?
O303 C306 H30O 109.0 . . ?
C337 C306 H30O 108.6 . . ?
C307 C306 H30O 58.3 . . ?
H30L C306 H30O 141.1 . . ?
H30M C306 H30O 54.8 . . ?
H30N C306 H30O 108.0 . . ?
N302 C307 C306 105.7(7) . . ?
N302 C307 H30O 135.9 . . ?
N302 C307 H30P 110.6 . . ?
C306 C307 H30P 110.6 . . ?
H30O C307 H30P 77.0 . . ?
N302 C307 H30Q 110.6 . . ?
C306 C307 H30Q 110.6 . . ?
H30O C307 H30Q 107.1 . . ?
H30P C307 H30Q 108.7 . . ?
C309 C308 N302 108.9(7) . . ?
C309 C308 H30R 109.9 . . ?
N302 C308 H30R 109.9 . . ?
C309 C308 H30S 109.9 . . ?
N302 C308 H30S 109.9 . . ?
H30R C308 H30S 108.3 . . ?
N302 C308 H30W 141.2 . . ?
H30R C308 H30W 105.2 . . ?
H30S C308 H30W 73.1 . . ?
C306 C337 N302 104.2(13) . . ?
C306 C337 H33A 110.9 . . ?
N302 C337 H33A 110.9 . . ?
C306 C337 H33B 110.9 . . ?
N302 C337 H33B 110.9 . . ?
H33A C337 H33B 108.9 . . ?
N302 C338 C309 108.4(13) . . ?
N302 C338 H33C 110.0 . . ?
C309 C338 H33C 110.0 . . ?
N302 C338 H33D 110.0 . . ?
C309 C338 H33D 110.0 . . ?
H33C C338 H33D 108.4 . . ?
O304 C309 C308 110.6(6) . . ?
O304 C309 C338 105.0(8) . . ?
C308 C309 C338 46.2(8) . . ?
O304 C309 H30T 109.5 . . ?
C308 C309 H30T 109.5 . . ?
C338 C309 H30T 68.9 . . ?
O304 C309 H30U 109.5 . . ?
C308 C309 H30U 109.5 . . ?
C338 C309 H30U 143.8 . . ?
H30T C309 H30U 108.1 . . ?
O304 C309 H30V 110.8 . . ?
C308 C309 H30V 137.1 . . ?
C338 C309 H30V 111.3 . . ?
H30U C309 H30V 65.8 . . ?
O304 C309 H30W 110.5 . . ?
C308 C309 H30W 65.8 . . ?
C338 C309 H30W 110.5 . . ?
H30T C309 H30W 138.3 . . ?
H30U C309 H30W 46.7 . . ?
H30V C309 H30W 108.8 . . ?
N302 C310 H31A 109.5 . . ?
N302 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
N302 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
N302 C340 H34A 109.5 . . ?
N302 C340 H34B 109.5 . . ?
H34A C340 H34B 109.5 . . ?
N302 C340 H34C 109.5 . . ?
H34A C340 H34C 109.5 . . ?
H34B C340 H34C 109.5 . . ?
O305 C311 C312 108.5(5) . . ?
O305 C311 H31D 110.0 . . ?
C312 C311 H31D 110.0 . . ?
O305 C311 H31E 110.0 . . ?
C312 C311 H31E 110.0 . . ?
H31D C311 H31E 108.4 . . ?
N303 C312 C311 110.7(5) . . ?
N303 C312 H31F 109.5 . . ?
C311 C312 H31F 109.5 . . ?
N303 C312 H31G 109.5 . . ?
C311 C312 H31G 109.5 . . ?
H31F C312 H31G 108.1 . . ?
N303 C313 C314 108.9(5) . . ?
N303 C313 H31H 109.9 . . ?
C314 C313 H31H 109.9 . . ?
N303 C313 H31I 109.9 . . ?
C314 C313 H31I 109.9 . . ?
H31H C313 H31I 108.3 . . ?
O306 C314 C313 108.8(5) . . ?
O306 C314 H31J 109.9 . . ?
C313 C314 H31J 109.9 . . ?
O306 C314 H31K 109.9 . . ?
C313 C314 H31K 109.9 . . ?
H31J C314 H31K 108.3 . . ?
N303 C315 H31L 109.5 . . ?
N303 C315 H31M 109.5 . . ?
H31L C315 H31M 109.5 . . ?
N303 C315 H31N 109.5 . . ?
H31L C315 H31N 109.5 . . ?
H31M C315 H31N 109.5 . . ?
O307 C316 C317 110.5(5) . . ?
O307 C316 H31O 109.5 . . ?
C317 C316 H31O 109.5 . . ?
O307 C316 H31P 109.5 . . ?
C317 C316 H31P 109.5 . . ?
H31O C316 H31P 108.1 . . ?
N304 C317 C316 108.8(5) . . ?
N304 C317 H31Q 109.9 . . ?
C316 C317 H31Q 109.9 . . ?
N304 C317 H31R 109.9 . . ?
C316 C317 H31R 109.9 . . ?
H31Q C317 H31R 108.3 . . ?
N304 C318 C319 109.8(5) . . ?
N304 C318 H31S 109.7 . . ?
C319 C318 H31S 109.7 . . ?
N304 C318 H31T 109.7 . . ?
C319 C318 H31T 109.7 . . ?
H31S C318 H31T 108.2 . . ?
O308 C319 C318 107.9(5) . . ?
O308 C319 H31U 110.1 . . ?
C318 C319 H31U 110.1 . . ?
O308 C319 H31V 110.1 . . ?
C318 C319 H31V 110.1 . . ?
H31U C319 H31V 108.4 . . ?
N304 C320 H32A 109.5 . . ?
N304 C320 H32B 109.5 . . ?
H32A C320 H32B 109.5 . . ?
N304 C320 H32C 109.5 . . ?
H32A C320 H32C 109.5 . . ?
H32B C320 H32C 109.5 . . ?
O309 C321 C322 108.8(6) . . ?
O309 C321 C332 104.9(13) . . ?
C322 C321 C332 47.1(13) . . ?
O309 C321 H32D 109.9 . . ?
C322 C321 H32D 109.9 . . ?
C332 C321 H32D 67.7 . . ?
O309 C321 H32E 109.9 . . ?
C322 C321 H32E 109.9 . . ?
C332 C321 H32E 143.7 . . ?
H32D C321 H32E 108.3 . . ?
O309 C321 H32F 110.8 . . ?
C322 C321 H32F 138.9 . . ?
C332 C321 H32F 110.8 . . ?
H32D C321 H32F 45.1 . . ?
H32E C321 H32F 65.8 . . ?
O309 C321 H32G 110.8 . . ?
C322 C321 H32G 65.7 . . ?
C332 C321 H32G 110.8 . . ?
H32D C321 H32G 138.0 . . ?
H32E C321 H32G 46.7 . . ?
H32F C321 H32G 108.8 . . ?
C321 C322 N305 110.5(6) . . ?
C321 C322 H32H 109.6 . . ?
N305 C322 H32H 109.6 . . ?
C321 C322 H32I 109.6 . . ?
N305 C322 H32I 109.6 . . ?
H32H C322 H32I 108.1 . . ?
N305 C323 C324 107.5(7) . . ?
N305 C323 H32J 110.2 . . ?
C324 C323 H32J 110.2 . . ?
N305 C323 H32K 110.2 . . ?
C324 C323 H32K 110.2 . . ?
H32J C323 H32K 108.5 . . ?
N305 C332 C321 107(2) . . ?
N305 C332 H33L 110.3 . . ?
C321 C332 H33L 110.3 . . ?
N305 C332 H33M 110.3 . . ?
C321 C332 H33M 110.3 . . ?
H33L C332 H33M 108.6 . . ?
C324 C333 N305 108(2) . . ?
C324 C333 H33N 110.0 . . ?
N305 C333 H33N 110.0 . . ?
C324 C333 H33O 110.0 . . ?
N305 C333 H33O 110.0 . . ?
H33N C333 H33O 108.4 . . ?
N305 C335 H33E 109.5 . . ?
N305 C335 H33F 109.5 . . ?
H33E C335 H33F 109.5 . . ?
N305 C335 H33G 109.5 . . ?
H33E C335 H33G 109.5 . . ?
H33F C335 H33G 109.5 . . ?
C333 C324 O310 119.4(17) . . ?
C333 C324 C323 45.8(17) . . ?
O310 C324 C323 110.2(6) . . ?
C333 C324 H32L 64.4 . . ?
O310 C324 H32L 109.6 . . ?
C323 C324 H32L 109.6 . . ?
C333 C324 H32M 130.2 . . ?
O310 C324 H32M 109.6 . . ?
C323 C324 H32M 109.6 . . ?
H32L C324 H32M 108.1 . . ?
C333 C324 H32N 107.5 . . ?
O310 C324 H32N 107.5 . . ?
C323 C324 H32N 68.4 . . ?
H32L C324 H32N 140.6 . . ?
H32M C324 H32N 45.3 . . ?
C333 C324 H32O 107.5 . . ?
O310 C324 H32O 107.5 . . ?
C323 C324 H32O 141.6 . . ?
H32L C324 H32O 48.8 . . ?
H32M C324 H32O 63.1 . . ?
H32N C324 H32O 107.0 . . ?
N305 C325 H32P 109.5 . . ?
N305 C325 H32Q 109.5 . . ?
H32P C325 H32Q 109.5 . . ?
N305 C325 H32R 109.5 . . ?
H32P C325 H32R 109.5 . . ?
H32Q C325 H32R 109.5 . . ?
O311 C326 C327 109.2(6) . . ?
O311 C326 H32S 109.8 . . ?
C327 C326 H32S 109.8 . . ?
O311 C326 H32T 109.8 . . ?
C327 C326 H32T 109.8 . . ?
H32S C326 H32T 108.3 . . ?
N306 C327 C326 110.7(6) . . ?
N306 C327 H32U 109.5 . . ?
C326 C327 H32U 109.5 . . ?
N306 C327 H32V 109.5 . . ?
C326 C327 H32V 109.5 . . ?
H32U C327 H32V 108.1 . . ?
N306 C328 C329 112.6(6) . . ?
N306 C328 H32W 109.1 . . ?
C329 C328 H32W 109.1 . . ?
N306 C328 H32X 109.1 . . ?
C329 C328 H32X 109.1 . . ?
H32W C328 H32X 107.8 . . ?
O312 C329 C328 107.9(6) . . ?
O312 C329 H32Y 110.1 . . ?
C328 C329 H32Y 110.1 . . ?
O312 C329 H32Z 110.1 . . ?
C328 C329 H32Z 110.1 . . ?
H32Y C329 H32Z 108.4 . . ?
N306 C330 H33H 109.5 . . ?
N306 C330 H33I 109.5 . . ?
H33H C330 H33I 109.5 . . ?
N306 C330 H33J 109.5 . . ?
H33H C330 H33J 109.5 . . ?
H33I C330 H33J 109.5 . . ?
O408 Fe4 O404 94.05(17) . . ?
O408 Fe4 O412 94.34(16) . . ?
O404 Fe4 O412 97.63(17) . . ?
O408 Fe4 O401 165.09(17) . . ?
O404 Fe4 O401 74.40(16) . . ?
O412 Fe4 O401 96.49(17) . . ?
O408 Fe4 O405 74.30(16) . . ?
O404 Fe4 O405 96.81(18) . . ?
O412 Fe4 O405 162.21(17) . . ?
O401 Fe4 O405 97.36(17) . . ?
O408 Fe4 O409 98.58(17) . . ?
O404 Fe4 O409 165.44(17) . . ?
O412 Fe4 O409 74.30(16) . . ?
O401 Fe4 O409 94.20(17) . . ?
O405 Fe4 O409 93.57(17) . . ?
O403 Fe41 O402 135.10(19) . . ?
O403 Fe41 O401 99.82(18) . . ?
O402 Fe41 O401 116.29(18) . . ?
O403 Fe41 O404 116.15(19) . . ?
O402 Fe41 O404 99.79(18) . . ?
O401 Fe41 O404 73.48(16) . . ?
O403 Fe41 N401 85.84(18) . . ?
O402 Fe41 N401 78.43(18) . . ?
O401 Fe41 N401 76.09(17) . . ?
O404 Fe41 N401 144.90(17) . . ?
O403 Fe41 N402 78.23(18) . . ?
O402 Fe41 N402 85.64(19) . . ?
O401 Fe41 N402 145.08(18) . . ?
O404 Fe41 N402 76.29(17) . . ?
N401 Fe41 N402 137.54(18) . . ?
O407 Fe42 O406 137.5(2) . . ?
O407 Fe42 O405 99.19(18) . . ?
O406 Fe42 O405 115.24(19) . . ?
O407 Fe42 O408 113.83(18) . . ?
O406 Fe42 O408 100.05(19) . . ?
O405 Fe42 O408 73.12(16) . . ?
O407 Fe42 N404 79.30(19) . . ?
O406 Fe42 N404 85.23(19) . . ?
O405 Fe42 N404 145.20(18) . . ?
O408 Fe42 N404 75.84(18) . . ?
O407 Fe42 N403 86.4(2) . . ?
O406 Fe42 N403 79.0(2) . . ?
O405 Fe42 N403 76.10(18) . . ?
O408 Fe42 N403 145.31(18) . . ?
N404 Fe42 N403 137.7(2) . . ?
O410 Fe43 O411 138.37(19) . . ?
O410 Fe43 O409 113.85(18) . . ?
O411 Fe43 O409 98.24(18) . . ?
O410 Fe43 O412 99.61(17) . . ?
O411 Fe43 O412 114.99(18) . . ?
O409 Fe43 O412 73.55(16) . . ?
O410 Fe43 N406 87.53(19) . . ?
O411 Fe43 N406 79.02(18) . . ?
O409 Fe43 N406 145.84(18) . . ?
O412 Fe43 N406 76.91(17) . . ?
O410 Fe43 N405 78.92(19) . . ?
O411 Fe43 N405 84.17(19) . . ?
O409 Fe43 N405 76.10(18) . . ?
O412 Fe43 N405 145.96(18) . . ?
N406 Fe43 N405 136.38(19) . . ?
C403 N401 C402 112.3(5) . . ?
C403 N401 C405 110.1(5) . . ?
C402 N401 C405 110.9(5) . . ?
C403 N401 Fe41 103.0(4) . . ?
C402 N401 Fe41 104.0(3) . . ?
C405 N401 Fe41 116.2(4) . . ?
C410 N402 C407 108.5(5) . . ?
C410 N402 C408 111.9(5) . . ?
C407 N402 C408 111.5(6) . . ?
C410 N402 Fe41 118.5(4) . . ?
C407 N402 Fe41 102.8(4) . . ?
C408 N402 Fe41 103.3(4) . . ?
C413 N403 C412 113.9(5) . . ?
C413 N403 C415 111.0(5) . . ?
C412 N403 C415 110.6(5) . . ?
C413 N403 Fe42 102.3(4) . . ?
C412 N403 Fe42 105.5(4) . . ?
C415 N403 Fe42 113.2(4) . . ?
C418 N404 C420 111.7(5) . . ?
C418 N404 C417 114.0(5) . . ?
C420 N404 C417 109.8(5) . . ?
C418 N404 Fe42 105.8(4) . . ?
C420 N404 Fe42 113.7(4) . . ?
C417 N404 Fe42 101.4(4) . . ?
C422 N405 C425 110.3(5) . . ?
C422 N405 C423 113.8(5) . . ?
C425 N405 C423 111.5(5) . . ?
C422 N405 Fe43 104.9(4) . . ?
C425 N405 Fe43 114.2(4) . . ?
C423 N405 Fe43 101.8(4) . . ?
C438 N406 C427 144.0(8) . . ?
C438 N406 C440 114.9(9) . . ?
C427 N406 C440 70.0(6) . . ?
C438 N406 C430 69.2(7) . . ?
C427 N406 C430 108.9(4) . . ?
C440 N406 C430 45.8(6) . . ?
C438 N406 C437 115.7(9) . . ?
C440 N406 C437 110.5(8) . . ?
C430 N406 C437 138.3(7) . . ?
C427 N406 C428 110.8(6) . . ?
C440 N406 C428 143.4(8) . . ?
C430 N406 C428 105.9(6) . . ?
C437 N406 C428 73.7(7) . . ?
C438 N406 Fe43 104.8(7) . . ?
C427 N406 Fe43 106.6(4) . . ?
C440 N406 Fe43 109.7(7) . . ?
C430 N406 Fe43 119.5(4) . . ?
C437 N406 Fe43 100.0(6) . . ?
C428 N406 Fe43 105.1(5) . . ?
C401 O401 Fe4 130.2(4) . . ?
C401 O401 Fe41 121.7(4) . . ?
Fe4 O401 Fe41 106.21(18) . . ?
C404 O402 Fe41 121.8(4) . . ?
C406 O403 Fe41 122.2(4) . . ?
C409 O404 Fe4 130.0(4) . . ?
C409 O404 Fe41 121.4(4) . . ?
Fe4 O404 Fe41 105.89(18) . . ?
C411 O405 Fe4 130.1(4) . . ?
C411 O405 Fe42 122.9(4) . . ?
Fe4 O405 Fe42 106.05(18) . . ?
C414 O406 Fe42 121.0(4) . . ?
C416 O407 Fe42 121.4(4) . . ?
C419 O408 Fe4 129.4(4) . . ?
C419 O408 Fe42 122.6(4) . . ?
Fe4 O408 Fe42 106.39(18) . . ?
C421 O409 Fe4 129.8(4) . . ?
C421 O409 Fe43 122.4(4) . . ?
Fe4 O409 Fe43 106.25(19) . . ?
C424 O410 Fe43 121.5(4) . . ?
C426 O411 Fe43 121.9(4) . . ?
C429 O412 Fe4 131.2(3) . . ?
C429 O412 Fe43 121.0(3) . . ?
Fe4 O412 Fe43 105.86(18) . . ?
O401 C401 C402 108.2(5) . . ?
O401 C401 H40A 110.1 . . ?
C402 C401 H40A 110.1 . . ?
O401 C401 H40B 110.1 . . ?
C402 C401 H40B 110.1 . . ?
H40A C401 H40B 108.4 . . ?
N401 C402 C401 109.1(5) . . ?
N401 C402 H40C 109.9 . . ?
C401 C402 H40C 109.9 . . ?
N401 C402 H40D 109.9 . . ?
C401 C402 H40D 109.9 . . ?
H40C C402 H40D 108.3 . . ?
N401 C403 C404 110.3(5) . . ?
N401 C403 H40E 109.6 . . ?
C404 C403 H40E 109.6 . . ?
N401 C403 H40F 109.6 . . ?
C404 C403 H40F 109.6 . . ?
H40E C403 H40F 108.1 . . ?
O402 C404 C403 110.0(5) . . ?
O402 C404 H40G 109.7 . . ?
C403 C404 H40G 109.7 . . ?
O402 C404 H40H 109.7 . . ?
C403 C404 H40H 109.7 . . ?
H40G C404 H40H 108.2 . . ?
N401 C405 H40I 109.5 . . ?
N401 C405 H40J 109.5 . . ?
H40I C405 H40J 109.5 . . ?
N401 C405 H40K 109.5 . . ?
H40I C405 H40K 109.5 . . ?
H40J C405 H40K 109.5 . . ?
O403 C406 C407 111.3(6) . . ?
O403 C406 H40L 109.4 . . ?
C407 C406 H40L 109.4 . . ?
O403 C406 H40M 109.4 . . ?
C407 C406 H40M 109.4 . . ?
H40L C406 H40M 108.0 . . ?
N402 C407 C406 110.0(5) . . ?
N402 C407 H40N 109.7 . . ?
C406 C407 H40N 109.7 . . ?
N402 C407 H40O 109.7 . . ?
C406 C407 H40O 109.7 . . ?
H40N C407 H40O 108.2 . . ?
N402 C408 C409 109.3(6) . . ?
N402 C408 H40P 109.8 . . ?
C409 C408 H40P 109.8 . . ?
N402 C408 H40Q 109.8 . . ?
C409 C408 H40Q 109.8 . . ?
H40P C408 H40Q 108.3 . . ?
O404 C409 C408 108.1(5) . . ?
O404 C409 H40R 110.1 . . ?
C408 C409 H40R 110.1 . . ?
O404 C409 H40S 110.1 . . ?
C408 C409 H40S 110.1 . . ?
H40R C409 H40S 108.4 . . ?
N402 C410 H41A 109.5 . . ?
N402 C410 H41B 109.5 . . ?
H41A C410 H41B 109.5 . . ?
N402 C410 H41C 109.5 . . ?
H41A C410 H41C 109.5 . . ?
H41B C410 H41C 109.5 . . ?
O405 C411 C412 107.7(5) . . ?
O405 C411 H41D 110.2 . . ?
C412 C411 H41D 110.2 . . ?
O405 C411 H41E 110.2 . . ?
C412 C411 H41E 110.2 . . ?
H41D C411 H41E 108.5 . . ?
N403 C412 C411 111.1(5) . . ?
N403 C412 H41F 109.4 . . ?
C411 C412 H41F 109.4 . . ?
N403 C412 H41G 109.4 . . ?
C411 C412 H41G 109.4 . . ?
H41F C412 H41G 108.0 . . ?
N403 C413 C414 109.1(6) . . ?
N403 C413 H41H 109.9 . . ?
C414 C413 H41H 109.9 . . ?
N403 C413 H41I 109.9 . . ?
C414 C413 H41I 109.9 . . ?
H41H C413 H41I 108.3 . . ?
O406 C414 C413 109.4(5) . . ?
O406 C414 H41J 109.8 . . ?
C413 C414 H41J 109.8 . . ?
O406 C414 H41K 109.8 . . ?
C413 C414 H41K 109.8 . . ?
H41J C414 H41K 108.2 . . ?
N403 C415 H41L 109.5 . . ?
N403 C415 H41M 109.5 . . ?
H41L C415 H41M 109.5 . . ?
N403 C415 H41N 109.5 . . ?
H41L C415 H41N 109.5 . . ?
H41M C415 H41N 109.5 . . ?
O407 C416 C417 109.5(5) . . ?
O407 C416 H41O 109.8 . . ?
C417 C416 H41O 109.8 . . ?
O407 C416 H41P 109.8 . . ?
C417 C416 H41P 109.8 . . ?
H41O C416 H41P 108.2 . . ?
N404 C417 C416 108.7(5) . . ?
N404 C417 H41Q 109.9 . . ?
C416 C417 H41Q 109.9 . . ?
N404 C417 H41R 109.9 . . ?
C416 C417 H41R 109.9 . . ?
H41Q C417 H41R 108.3 . . ?
N404 C418 C419 110.0(5) . . ?
N404 C418 H41S 109.7 . . ?
C419 C418 H41S 109.7 . . ?
N404 C418 H41T 109.7 . . ?
C419 C418 H41T 109.7 . . ?
H41S C418 H41T 108.2 . . ?
O408 C419 C418 108.1(5) . . ?
O408 C419 H41U 110.1 . . ?
C418 C419 H41U 110.1 . . ?
O408 C419 H41V 110.1 . . ?
C418 C419 H41V 110.1 . . ?
H41U C419 H41V 108.4 . . ?
N404 C420 H42A 109.5 . . ?
N404 C420 H42B 109.5 . . ?
H42A C420 H42B 109.5 . . ?
N404 C420 H42C 109.5 . . ?
H42A C420 H42C 109.5 . . ?
H42B C420 H42C 109.5 . . ?
O409 C421 C422 108.4(5) . . ?
O409 C421 H42D 110.0 . . ?
C422 C421 H42D 110.0 . . ?
O409 C421 H42E 110.0 . . ?
C422 C421 H42E 110.0 . . ?
H42D C421 H42E 108.4 . . ?
N405 C422 C421 110.4(5) . . ?
N405 C422 H42F 109.6 . . ?
C421 C422 H42F 109.6 . . ?
N405 C422 H42G 109.6 . . ?
C421 C422 H42G 109.6 . . ?
H42F C422 H42G 108.1 . . ?
N405 C423 C424 108.1(5) . . ?
N405 C423 H42H 110.1 . . ?
C424 C423 H42H 110.1 . . ?
N405 C423 H42I 110.1 . . ?
C424 C423 H42I 110.1 . . ?
H42H C423 H42I 108.4 . . ?
O410 C424 C423 109.8(5) . . ?
O410 C424 H42J 109.7 . . ?
C423 C424 H42J 109.7 . . ?
O410 C424 H42K 109.7 . . ?
C423 C424 H42K 109.7 . . ?
H42J C424 H42K 108.2 . . ?
N405 C425 H42L 109.5 . . ?
N405 C425 H42M 109.5 . . ?
H42L C425 H42M 109.5 . . ?
N405 C425 H42N 109.5 . . ?
H42L C425 H42N 109.5 . . ?
H42M C425 H42N 109.5 . . ?
O411 C426 C437 109.7(7) . . ?
O411 C426 C427 111.6(3) . . ?
O411 C426 H42O 109.3 . . ?
C437 C426 H42O 138.1 . . ?
C427 C426 H42O 109.3 . . ?
O411 C426 H42P 109.3 . . ?
C437 C426 H42P 72.3 . . ?
C427 C426 H42P 109.3 . . ?
H42O C426 H42P 108.0 . . ?
O411 C426 H42Q 109.9 . . ?
C437 C426 H42Q 109.4 . . ?
C427 C426 H42Q 71.0 . . ?
H42P C426 H42Q 137.1 . . ?
O411 C426 H42R 109.6 . . ?
C437 C426 H42R 110.0 . . ?
C427 C426 H42R 136.0 . . ?
H42O C426 H42R 69.6 . . ?
H42Q C426 H42R 108.2 . . ?
N406 C427 C426 108.9(3) . . ?
N406 C427 H42Q 134.6 . . ?
N406 C427 H42S 109.9 . . ?
C426 C427 H42S 109.9 . . ?
H42Q C427 H42S 110.7 . . ?
N406 C427 H42T 110.0 . . ?
C426 C427 H42T 109.9 . . ?
H42Q C427 H42T 75.2 . . ?
H42S C427 H42T 108.3 . . ?
C429 C428 N406 109.3(8) . . ?
C429 C428 H42U 109.8 . . ?
N406 C428 H42U 109.8 . . ?
C429 C428 H42V 109.8 . . ?
N406 C428 H42V 109.8 . . ?
H42U C428 H42V 108.3 . . ?
N406 C428 H42Y 140.8 . . ?
H42U C428 H42Y 74.9 . . ?
H42V C428 H42Y 104.9 . . ?
O412 C429 C428 110.0(6) . . ?
O412 C429 C438 107.3(7) . . ?
O412 C429 H42W 109.7 . . ?
C428 C429 H42W 109.7 . . ?
C438 C429 H42W 140.4 . . ?
O412 C429 H42X 109.7 . . ?
C428 C429 H42X 109.7 . . ?
C438 C429 H42X 71.2 . . ?
H42W C429 H42X 108.2 . . ?
O412 C429 H42Y 110.3 . . ?
C428 C429 H42Y 69.3 . . ?
C438 C429 H42Y 109.7 . . ?
H42X C429 H42Y 137.3 . . ?
O412 C429 H42Z 110.3 . . ?
C428 C429 H42Z 137.3 . . ?
C438 C429 H42Z 110.6 . . ?
H42W C429 H42Z 68.7 . . ?
H42Y C429 H42Z 108.6 . . ?
N406 C430 H43A 109.5 . . ?
N406 C430 H43B 109.5 . . ?
H43A C430 H43B 109.5 . . ?
N406 C430 H43C 109.5 . . ?
H43A C430 H43C 109.5 . . ?
H43B C430 H43C 109.5 . . ?
C426 C437 N406 112.4(10) . . ?
C426 C437 H42S 104.2 . . ?
N406 C437 H42S 91.9 . . ?
C426 C437 H43D 109.1 . . ?
N406 C437 H43D 109.1 . . ?
C426 C437 H43E 109.1 . . ?
N406 C437 H43E 109.1 . . ?
H42S C437 H43E 128.9 . . ?
H43D C437 H43E 107.9 . . ?
N406 C438 C429 115.0(10) . . ?
N406 C438 H43F 108.5 . . ?
C429 C438 H43F 108.5 . . ?
N406 C438 H43G 108.5 . . ?
C429 C438 H43G 108.5 . . ?
H43F C438 H43G 107.5 . . ?
N406 C440 H42T 87.6 . . ?
N406 C440 H44A 109.5 . . ?
H42T C440 H44A 92.3 . . ?
N406 C440 H44B 109.5 . . ?
H42T C440 H44B 144.7 . . ?
H44A C440 H44B 109.5 . . ?
N406 C440 H44C 109.5 . . ?
H44A C440 H44C 109.5 . . ?
H44B C440 H44C 109.5 . . ?
Cl11 C1 Cl12 112.6(7) . . ?
Cl11 C1 H1A 109.1 . . ?
Cl12 C1 H1A 109.1 . . ?
Cl11 C1 H1B 109.1 . . ?
Cl12 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
Cl22 C2 Cl21 112.8(5) . . ?
Cl22 C2 H2A 109.0 . . ?
Cl21 C2 H2A 109.0 . . ?
Cl22 C2 H2B 109.0 . . ?
Cl21 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
Cl32 C3 Cl31 110.6(4) . . ?
Cl32 C3 H3A 109.5 . . ?
Cl31 C3 H3A 109.5 . . ?
Cl32 C3 H3B 109.5 . . ?
Cl31 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
Cl41 C4 Cl42 111.4(4) . . ?
Cl41 C4 H4A 109.3 . . ?
Cl42 C4 H4A 109.3 . . ?
Cl41 C4 H4B 109.3 . . ?
Cl42 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
Cl52 C5 Cl51 112.8(4) . . ?
Cl52 C5 H5A 109.0 . . ?
Cl51 C5 H5A 109.0 . . ?
Cl52 C5 H5B 109.0 . . ?
Cl51 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
Cl61 C6 Cl62 110.7(4) . . ?
Cl61 C6 H6A 109.5 . . ?
Cl62 C6 H6A 109.5 . . ?
Cl61 C6 H6B 109.5 . . ?
Cl62 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
Cl72 C7 Cl71 111.2(4) . . ?
Cl72 C7 H7A 109.4 . . ?
Cl71 C7 H7A 109.4 . . ?
Cl72 C7 H7B 109.4 . . ?
Cl71 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
Cl81 C8 Cl82 111.8(4) . . ?
Cl81 C8 H8A 109.3 . . ?
Cl82 C8 H8A 109.3 . . ?
Cl81 C8 H8B 109.3 . . ?
Cl82 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
Cl92 C9 Cl91 110.8(4) . . ?
Cl92 C9 H9A 109.5 . . ?
Cl91 C9 H9A 109.5 . . ?
Cl92 C9 H9B 109.5 . . ?
Cl91 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
Cl13 C10 Cl14 111.4(4) . . ?
Cl13 C10 H10X 109.3 . . ?
Cl14 C10 H10X 109.3 . . ?
Cl13 C10 H10Y 109.3 . . ?
Cl14 C10 H10Y 109.3 . . ?
H10X C10 H10Y 108.0 . . ?
Cl16 C11 Cl15 110.9(3) . . ?
Cl16 C11 H11W 109.5 . . ?
Cl15 C11 H11W 109.5 . . ?
Cl16 C11 H11X 109.5 . . ?
Cl15 C11 H11X 109.5 . . ?
H11W C11 H11X 108.1 . . ?
Cl18 C12 Cl17 111.3(4) . . ?
Cl18 C12 H12W 109.4 . . ?
Cl17 C12 H12W 109.4 . . ?
Cl18 C12 H12X 109.4 . . ?
Cl17 C12 H12X 109.4 . . ?
H12W C12 H12X 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.807
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.807
_refine_diff_density_max         1.401
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.115