# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_Fc6SubPcSQ
_database_code_depnum_ccdc_archive 'CCDC 1531248'
_audit_update_record             
;
2017-05-22 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C94 H73 B Fe6 N6 O, C60, 3.125 C7H8'
_chemical_formula_sum            'C175.88 H98 B Fe6 N6 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         2657.01

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.5020(12)
_cell_length_b                   24.5206(13)
_cell_length_c                   26.9051(17)
_cell_angle_alpha                90
_cell_angle_beta                 107.644(2)
_cell_angle_gamma                90
_cell_volume                     11632.1(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.2294
_cell_measurement_theta_max      25.9354
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5457

_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.962

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            145221
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32

_refine_special_details          ', SQUEEZE'

_reflns_number_total             21316
_reflns_number_gt                14038
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1981
_refine_ls_R_factor_gt           0.1581
_refine_ls_wR_factor_gt          0.4650
_refine_ls_wR_factor_ref         0.5416
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_number_reflns         21316
_refine_ls_number_parameters     1087
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.5000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         6.232
_refine_diff_density_min         -1.849
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 '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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.73262(7) 0.46064(5) 0.62721(5) 0.0465(4) Uani d . . . 1 . .
Fe Fe2 0.40132(7) 0.54410(4) 0.61987(5) 0.0360(4) Uani d . . . 1 . .
Fe Fe3 0.06711(8) 0.37829(6) 0.72926(6) 0.0561(5) Uani d . . . 1 . .
Fe Fe4 0.06883(10) 0.10939(7) 0.68902(7) 0.0693(6) Uani d . . . 1 . .
Fe Fe5 0.40975(7) -0.04825(4) 0.63018(5) 0.0396(4) Uani d . . . 1 . .
Fe Fe6 0.70922(10) 0.09211(7) 0.58752(7) 0.0682(5) Uani d . . . 1 . .
N N1 0.5292(3) 0.2973(2) 0.7612(2) 0.0218(12) Uani d . . . 1 . .
N N2 0.4107(3) 0.3419(2) 0.7517(2) 0.0254(12) Uani d . . . 1 . .
N N3 0.4288(4) 0.2488(2) 0.7776(2) 0.0259(13) Uani d . . . 1 . .
N N4 0.4176(3) 0.1539(2) 0.7595(2) 0.0257(12) Uani d . . . 1 . .
N N5 0.5324(3) 0.2016(2) 0.7645(2) 0.0237(12) Uani d . . . 1 . .
N N6 0.6105(3) 0.2491(2) 0.7232(2) 0.0264(13) Uani d . . . 1 . .
O O1 0.5444(3) 0.25203(19) 0.8486(2) 0.0326(12) Uani d . . . 1 . .
B B1 0.5137(5) 0.2505(3) 0.7929(3) 0.0272(17) Uani d . . . 1 . .
C C1 0.5791(4) 0.2954(3) 0.7326(3) 0.0273(15) Uani d . . . 1 . .
C C2 0.5727(4) 0.3472(3) 0.7063(3) 0.0287(15) Uani d . . . 1 . .
C C3 0.6070(4) 0.3676(3) 0.6702(3) 0.0304(16) Uani d . . . 1 . .
H H3 0.6471 0.3475 0.6638 0.037 Uiso calc U . R 1 . .
C C4 0.5842(5) 0.4160(3) 0.6436(3) 0.0362(18) Uani d . . . 1 . .
C C5 0.5250(4) 0.4459(3) 0.6538(3) 0.0290(16) Uani d . . . 1 . .
C C6 0.4894(4) 0.4263(3) 0.6894(3) 0.0278(15) Uani d . . . 1 . .
H H6 0.4496 0.4466 0.6961 0.033 Uiso calc U . R 1 . .
C C7 0.5131(4) 0.3764(3) 0.7153(3) 0.0292(16) Uani d . . . 1 . .
C C8 0.4820(4) 0.3425(2) 0.7467(3) 0.0261(15) Uani d . . . 1 . .
C C9 0.3846(4) 0.2941(3) 0.7636(3) 0.0242(14) Uani d . . . 1 . .
C C10 0.3075(4) 0.2753(3) 0.7537(3) 0.0284(15) Uani d . . . 1 . .
C C11 0.2368(4) 0.3024(3) 0.7378(3) 0.0334(17) Uani d . . . 1 . .
H H11 0.2347 0.3409 0.7334 0.04 Uiso calc U . R 1 . .
C C12 0.1713(5) 0.2728(4) 0.7288(3) 0.0389(18) Uani d . . . 1 . .
C C13 0.1734(4) 0.2138(3) 0.7344(3) 0.0379(18) Uani d . . . 1 . .
C C14 0.2433(4) 0.1875(3) 0.7463(3) 0.0338(17) Uani d . . . 1 . .
H H14 0.2453 0.1488 0.7469 0.041 Uiso calc U . R 1 . .
C C15 0.3108(4) 0.2177(3) 0.7575(3) 0.0294(16) Uani d . . . 1 . .
C C16 0.3888(4) 0.2018(3) 0.7689(3) 0.0248(14) Uani d . . . 1 . .
C C17 0.4882(4) 0.1557(3) 0.7540(3) 0.0262(15) Uani d . . . 1 . .
C C18 0.5202(4) 0.1203(3) 0.7236(3) 0.0254(14) Uani d . . . 1 . .
C C19 0.4973(5) 0.0695(3) 0.6988(3) 0.0320(16) Uani d . . . 1 . .
H H19 0.4575 0.0496 0.706 0.038 Uiso calc U . R 1 . .
C C20 0.5322(5) 0.0487(3) 0.6644(3) 0.0348(17) Uani d . . . 1 . .
C C21 0.5939(5) 0.0782(3) 0.6551(3) 0.040(2) Uani d . . . 1 . .
C C22 0.6167(5) 0.1270(3) 0.6792(3) 0.0388(19) Uani d . . . 1 . .
H H22 0.6577 0.146 0.6728 0.047 Uiso calc U . R 1 . .
C C23 0.5800(4) 0.1493(3) 0.7133(3) 0.0294(16) Uani d . . . 1 . .
C C24 0.5827(4) 0.2019(3) 0.7360(3) 0.0293(15) Uani d . . . 1 . .
C C25 0.6231(5) 0.4324(3) 0.6050(3) 0.0390(18) Uani d . . . 1 . .
C C26 0.6725(7) 0.3967(4) 0.5868(4) 0.061(3) Uani d . . . 1 . .
H H26 0.6824 0.3575 0.5968 0.073 Uiso calc U . R 1 . .
C C27 0.7054(8) 0.4250(4) 0.5546(5) 0.074(4) Uani d . . . 1 . .
H H27 0.7416 0.4102 0.5369 0.088 Uiso calc U . R 1 . .
C C28 0.6759(5) 0.4796(4) 0.5507(4) 0.049(2) Uani d . . . 1 . .
H H28 0.6898 0.5099 0.5305 0.059 Uiso calc U . R 1 . .
C C29 0.6279(5) 0.4848(4) 0.5817(4) 0.046(2) Uani d . . . 1 . .
H H29 0.6008 0.5187 0.5865 0.055 Uiso calc U . R 1 . .
C C30 0.7604(9) 0.4659(6) 0.7059(5) 0.083(4) Uani d . . . 1 . .
H H30 0.7282 0.4558 0.7284 0.1 Uiso calc U . R 1 . .
C C31 0.8099(9) 0.4366(8) 0.6948(8) 0.125(8) Uani d . . . 1 . .
H H31 0.8184 0.3975 0.7053 0.15 Uiso calc U . R 1 . .
C C32 0.8471(7) 0.4628(7) 0.6608(6) 0.093(5) Uani d . . . 1 . .
H H32 0.8862 0.4462 0.6467 0.111 Uiso calc U . R 1 . .
C C33 0.8208(7) 0.5138(6) 0.6535(7) 0.092(4) Uani d . . . 1 . .
H H33 0.8363 0.5422 0.632 0.111 Uiso calc U . R 1 . .
C C34 0.7670(8) 0.5215(7) 0.6827(6) 0.093(4) Uani d . . . 1 . .
H H34 0.7391 0.5557 0.6858 0.112 Uiso calc U . R 1 . .
C C35 0.4985(5) 0.4997(3) 0.6287(3) 0.0349(17) Uani d . . . 1 . .
C C36 0.5157(5) 0.5511(3) 0.6549(4) 0.0382(18) Uani d . . . 1 . .
H H36 0.5413 0.5564 0.693 0.046 Uiso calc U . R 1 . .
C C37 0.4899(5) 0.5931(3) 0.6173(4) 0.041(2) Uani d . . . 1 . .
H H37 0.4941 0.6332 0.6244 0.05 Uiso calc U . R 1 . .
C C38 0.4557(5) 0.5683(3) 0.5686(4) 0.044(2) Uani d . . . 1 . .
H H38 0.432 0.5879 0.535 0.053 Uiso calc U . R 1 . .
C C39 0.4618(4) 0.5102(3) 0.5752(3) 0.0345(17) Uani d . . . 1 . .
H H39 0.4429 0.4822 0.5472 0.041 Uiso calc U . R 1 . .
C C40 0.3198(5) 0.4981(3) 0.6385(4) 0.049(2) Uani d . . . 1 . .
H H40 0.3222 0.4581 0.6462 0.059 Uiso calc U . R 1 . .
C C41 0.3451(6) 0.5408(4) 0.6747(4) 0.056(3) Uani d . . . 1 . .
H H41 0.3692 0.5363 0.7131 0.067 Uiso calc U . R 1 . .
C C42 0.3300(7) 0.5913(4) 0.6474(5) 0.065(3) Uani d . . . 1 . .
H H42 0.3425 0.6281 0.6636 0.079 Uiso calc U . R 1 . .
C C43 0.2979(6) 0.5816(4) 0.5959(6) 0.070(3) Uani d . . . 1 . .
H H43 0.2821 0.61 0.5681 0.084 Uiso calc U . R 1 . .
C C44 0.2895(5) 0.5234(4) 0.5880(4) 0.053(2) Uani d . . . 1 . .
H H44 0.2665 0.5043 0.554 0.063 Uiso calc U . R 1 . .
C C45 0.0958(5) 0.3012(4) 0.7147(4) 0.054(2) Uani d . . . 1 . .
C C46 0.0672(7) 0.3321(5) 0.6669(4) 0.072(3) Uani d . . . 1 . .
H H46 0.096 0.3403 0.6418 0.086 Uiso calc U . R 1 . .
C C47 -0.0065(7) 0.3498(6) 0.6624(6) 0.096(5) Uani d . . . 1 . .
H H47 -0.0404 0.3719 0.6334 0.115 Uiso calc U . R 1 . .
C C48 -0.0252(6) 0.3273(6) 0.7093(7) 0.095(5) Uani d . . . 1 . .
H H48 -0.0737 0.333 0.7177 0.115 Uiso calc U . R 1 . .
C C49 0.0402(6) 0.2986(6) 0.7408(5) 0.074(3) Uani d . . . 1 . .
H H49 0.0457 0.2806 0.7751 0.088 Uiso calc U . R 1 . .
C C50 0.1554(8) 0.4170(4) 0.7834(4) 0.074(4) Uani d . . . 1 . .
H H50 0.2057 0.4007 0.8026 0.088 Uiso calc U . R 1 . .
C C51 0.1374(8) 0.4446(5) 0.7362(5) 0.075(3) Uani d . . . 1 . .
H H51 0.1727 0.4512 0.7151 0.09 Uiso calc U . R 1 . .
C C52 0.0624(10) 0.4600(5) 0.7224(6) 0.090(4) Uani d . . . 1 . .
H H52 0.0346 0.4809 0.6903 0.108 Uiso calc U . R 1 . .
C C53 0.0335(8) 0.4448(5) 0.7618(6) 0.088(4) Uani d . . . 1 . .
H H53 -0.0188 0.4523 0.7635 0.105 Uiso calc U . R 1 . .
C C54 0.0915(9) 0.4178(6) 0.7997(5) 0.102(6) Uani d . . . 1 . .
H H54 0.0873 0.4018 0.8329 0.122 Uiso calc U . R 1 . .
C C55 0.1036(5) 0.1798(4) 0.7303(4) 0.053(2) Uani d . . . 1 . .
C C56 0.0998(7) 0.1366(5) 0.7637(5) 0.074(4) Uani d . . . 1 . .
H H56 0.1448 0.1224 0.7917 0.089 Uiso calc U . R 1 . .
C C57 0.0272(9) 0.1137(6) 0.7521(7) 0.092(5) Uani d . . . 1 . .
H H57 0.0107 0.0828 0.7704 0.111 Uiso calc U . R 1 . .
C C58 -0.0164(8) 0.1424(8) 0.7085(8) 0.108(6) Uani d . . . 1 . .
H H58 -0.0713 0.1357 0.6901 0.129 Uiso calc U . R 1 . .
C C59 0.0305(6) 0.1849(6) 0.6941(7) 0.102(5) Uani d . . . 1 . .
H H59 0.0135 0.2124 0.6653 0.122 Uiso calc U . R 1 . .
C C60 0.1417(8) 0.0922(5) 0.6444(5) 0.103(6) Uani d . . G 1 . .
H H60 0.1855 0.1151 0.6426 0.124 Uiso calc U . R 1 . .
C C61 0.1439(11) 0.0506(6) 0.6816(5) 0.165(11) Uani d . . G 1 . .
H H61 0.19 0.0381 0.7096 0.197 Uiso calc U . R 1 . .
C C62 0.0692(14) 0.0300(5) 0.6720(8) 0.24(2) Uani d . . G 1 . .
H H62 0.0538 -0.0005 0.6913 0.292 Uiso calc U . R 1 . .
C C63 0.0208(8) 0.0589(8) 0.6290(8) 0.26(2) Uani d . . G 1 . .
H H63 -0.0348 0.0526 0.6129 0.312 Uiso calc U . R 1 . .
C C64 0.0656(10) 0.0974(6) 0.6120(5) 0.125(7) Uani d . . G 1 . .
H H64 0.0466 0.1241 0.5828 0.15 Uiso calc U . R 1 . .
C C75 0.6402(4) 0.0542(3) 0.6228(3) 0.058(3) Uani d . . G 1 . .
C C79 0.6139(4) 0.0451(4) 0.5681(3) 0.073(3) Uani d . . G 1 . .
H H79 0.5631 0.0557 0.5441 0.088 Uiso calc U . R 1 . .
C C78 0.6729(6) 0.0192(4) 0.5534(3) 0.093(3) Uani d . . G 1 . .
H H78 0.6708 0.0082 0.5172 0.112 Uiso calc U . R 1 . .
C C77 0.7357(5) 0.0124(4) 0.5989(4) 0.093(3) Uani d . . G 1 . .
H H77 0.783 -0.0038 0.6004 0.112 Uiso calc U . R 1 . .
C C76 0.7155(5) 0.0340(4) 0.6418(3) 0.093(3) Uani d . . G 1 . .
H H76 0.7469 0.0348 0.677 0.112 Uiso calc U . R 1 . .
C C65 0.5091(5) -0.0046(3) 0.6389(3) 0.0355(18) Uani d . . . 1 . .
C C66 0.4708(5) -0.0144(3) 0.5850(3) 0.0413(19) Uani d . . . 1 . .
H H66 0.4521 0.0142 0.5575 0.05 Uiso calc U . R 1 . .
C C67 0.4631(7) -0.0717(4) 0.5771(4) 0.058(3) Uani d . . . 1 . .
H H67 0.4392 -0.0907 0.5432 0.07 Uiso calc U . R 1 . .
C C68 0.4982(6) -0.0978(3) 0.6275(4) 0.048(2) Uani d . . . 1 . .
H H68 0.5019 -0.138 0.6343 0.057 Uiso calc U . R 1 . .
C C69 0.5246(5) -0.0567(3) 0.6649(3) 0.0391(19) Uani d . . . 1 . .
H H69 0.5503 -0.0625 0.703 0.047 Uiso calc U . R 1 . .
C C70 0.3288(6) -0.0008(5) 0.6455(5) 0.065(3) Uani d . . . 1 . .
H H70 0.3306 0.0396 0.6504 0.078 Uiso calc U . R 1 . .
C C71 0.2985(7) -0.0297(5) 0.5972(5) 0.067(3) Uani d . . . 1 . .
H H71 0.2744 -0.0135 0.5619 0.08 Uiso calc U . R 1 . .
C C72 0.3081(7) -0.0875(5) 0.6106(5) 0.071(3) Uani d . . . 1 . .
H H72 0.2933 -0.1181 0.585 0.085 Uiso calc U . R 1 . .
C C73 0.3427(6) -0.0936(4) 0.6632(4) 0.056(3) Uani d . . . 1 . .
H H73 0.357 -0.1289 0.6822 0.068 Uiso calc U . R 1 . .
C C74 0.3560(6) -0.0416(4) 0.6854(4) 0.053(2) Uani d . . . 1 . .
H H74 0.3814 -0.0338 0.7232 0.064 Uiso calc U . R 1 . .
C C80 0.6963(10) 0.1753(6) 0.5848(6) 0.094(3) Uani d . . . 1 . .
H H80 0.6568 0.195 0.5963 0.113 Uiso calc U . R 1 . .
C C81 0.7690(9) 0.1605(6) 0.6190(6) 0.097(5) Uani d . . . 1 . .
H H81 0.7892 0.1694 0.657 0.116 Uiso calc U . R 1 . .
C C82 0.8071(8) 0.1316(9) 0.5898(8) 0.134(8) Uani d . . . 1 . .
H H82 0.8597 0.1164 0.6028 0.161 Uiso calc U . R 1 . .
C C83 0.7543(9) 0.1283(6) 0.5346(6) 0.094(3) Uani d . . . 1 . .
H H83 0.7645 0.1109 0.5038 0.113 Uiso calc U . R 1 . .
C C84 0.6860(10) 0.1578(5) 0.5356(6) 0.093(5) Uani d . . . 1 . .
H H84 0.639 0.1628 0.5055 0.111 Uiso calc U . R 1 . .
C C85 0.6198(5) 0.2470(3) 0.8771(3) 0.0320(17) Uani d . . . 1 . .
C C86 0.6808(5) 0.2526(3) 0.8602(3) 0.042(2) Uani d . . . 1 . .
H H86 0.6732 0.26 0.8243 0.05 Uiso calc U . R 1 . .
C C87 0.7532(6) 0.2480(4) 0.8927(4) 0.052(2) Uani d . . . 1 . .
H H87 0.7944 0.253 0.879 0.063 Uiso calc U . R 1 . .
C C88 0.7686(5) 0.2359(4) 0.9464(4) 0.048(2) Uani d . . . 1 . .
C C89 0.7055(6) 0.2272(5) 0.9630(4) 0.059(2) Uani d . . . 1 . .
H H89 0.7124 0.2172 0.9982 0.07 Uiso calc U . R 1 . .
C C90 0.6325(5) 0.2329(5) 0.9293(3) 0.056(3) Uani d . . . 1 . .
H H90 0.5904 0.227 0.942 0.067 Uiso calc U . R 1 . .
C C91 0.8515(6) 0.2314(5) 0.9818(5) 0.071(3) Uani d . . . 1 . .
C C92 0.8933(7) 0.1869(8) 0.9583(7) 0.110(5) Uani d . . . 1 . .
H H92A 0.887 0.1954 0.9217 0.165 Uiso calc U . R 1 . .
H H92B 0.8714 0.151 0.9608 0.165 Uiso calc U . R 1 . .
H H92C 0.9474 0.1867 0.9779 0.165 Uiso calc U . R 1 . .
C C93 0.8941(7) 0.2859(6) 0.9806(7) 0.100(5) Uani d . . . 1 . .
H H93A 0.8724 0.3148 0.9968 0.15 Uiso calc U . R 1 . .
H H93B 0.8889 0.2958 0.9444 0.15 Uiso calc U . R 1 . .
H H93C 0.948 0.2815 1.0 0.15 Uiso calc U . R 1 . .
C C94 0.8548(7) 0.2123(9) 1.0357(6) 0.118(6) Uani d . . . 1 . .
H H94A 0.8281 0.1774 1.0332 0.177 Uiso calc U . R 1 . .
H H94B 0.8305 0.2394 1.0522 0.177 Uiso calc U . R 1 . .
H H94C 0.9078 0.2076 1.0567 0.177 Uiso calc U . R 1 . .
C C95 0.4511(7) 0.1596(6) 0.5058(5) 0.130(6) Uiso d . . G 1 . .
C C96 0.3870(8) 0.1253(5) 0.4857(5) 0.102(5) Uiso d . . G 1 . .
C C97 0.3490(7) 0.1420(6) 0.4338(5) 0.135(7) Uiso d . . G 1 . .
C C98 0.3897(9) 0.1867(6) 0.4218(5) 0.130(6) Uiso d . . G 1 . .
C C99 0.4528(8) 0.1975(5) 0.4663(6) 0.128(6) Uiso d . . G 1 . .
C C100 0.3556(7) 0.1255(6) 0.5709(5) 0.129(7) Uiso d . . G 1 . .
C C101 0.3369(7) 0.1077(6) 0.5183(6) 0.113(5) Uiso d . . G 1 . .
C C102 0.2567(8) 0.1073(6) 0.4972(4) 0.124(6) Uiso d . . G 1 . .
C C103 0.2258(6) 0.1249(6) 0.5368(6) 0.106(5) Uiso d . . G 1 . .
C C104 0.2869(9) 0.1361(6) 0.5823(5) 0.146(8) Uiso d . . G 1 . .
C C105 0.2912(9) 0.1802(4) 0.6173(7) 0.147(8) Uiso d . . G 1 . .
C C106 0.3541(6) 0.2157(6) 0.6370(7) 0.147(8) Uiso d . . G 1 . .
C C107 0.3260(8) 0.2697(5) 0.6354(6) 0.115(5) Uiso d . . G 1 . .
C C108 0.2457(8) 0.2677(5) 0.6148(7) 0.142(7) Uiso d . . G 1 . .
C C109 0.2242(7) 0.2124(6) 0.6035(6) 0.110(5) Uiso d . . G 1 . .
C C110 0.4340(10) 0.2997(6) 0.6121(7) 0.147(8) Uiso d . . G 1 . .
C C111 0.4399(9) 0.3374(8) 0.5734(7) 0.144(7) Uiso d . . G 1 . .
C C112 0.3744(11) 0.3711(6) 0.5604(7) 0.157(9) Uiso d . . G 1 . .
C C113 0.3281(9) 0.3543(8) 0.5911(8) 0.162(9) Uiso d . . G 1 . .
C C114 0.3649(11) 0.3101(8) 0.6230(7) 0.162(9) Uiso d . . G 1 . .
C C115 0.4241(9) 0.1589(5) 0.5897(7) 0.128(6) Uiso d . . G 1 . .
C C116 0.4663(10) 0.1752(7) 0.5561(6) 0.146(7) Uiso d . . G 1 . .
C C117 0.4892(10) 0.2302(7) 0.5680(7) 0.157(8) Uiso d . . G 1 . .
C C118 0.4613(11) 0.2478(5) 0.6090(7) 0.135(7) Uiso d . . G 1 . .
C C119 0.4210(10) 0.2037(7) 0.6224(6) 0.155(8) Uiso d . . G 1 . .
C C120 0.4970(10) 0.2626(7) 0.5324(6) 0.133(7) Uiso d . . G 1 . .
C C121 0.4756(11) 0.2488(5) 0.4787(7) 0.151(9) Uiso d . . G 1 . .
C C122 0.4381(9) 0.2945(7) 0.4497(5) 0.129(6) Uiso d . . G 1 . .
C C123 0.4363(10) 0.3366(5) 0.4856(7) 0.151(8) Uiso d . . G 1 . .
C C124 0.4727(10) 0.3169(7) 0.5367(6) 0.158(9) Uiso d . . G 1 . .
C C125 0.3718(8) 0.2822(6) 0.4019(7) 0.124(6) Uiso d . . G 1 . .
C C126 0.3480(8) 0.2275(5) 0.3892(7) 0.130(6) Uiso d . . G 1 . .
C C127 0.2675(8) 0.2269(6) 0.3712(6) 0.117(6) Uiso d . . G 1 . .
C C128 0.2415(8) 0.2811(7) 0.3728(8) 0.165(6) Uiso d . . G 1 . .
C C129 0.3060(11) 0.3153(4) 0.3918(8) 0.165(6) Uiso d . . G 1 . .
C C130 0.1582(9) 0.1574(7) 0.4344(7) 0.145(7) Uiso d . . G 1 . .
C C131 0.1635(9) 0.1940(6) 0.3947(6) 0.130(6) Uiso d . . G 1 . .
C C132 0.2314(10) 0.1821(7) 0.3826(6) 0.135(7) Uiso d . . G 1 . .
C C133 0.2680(8) 0.1381(7) 0.4147(7) 0.163(9) Uiso d . . G 1 . .
C C134 0.2229(11) 0.1229(6) 0.4467(6) 0.141(7) Uiso d . . G 1 . .
C C135 0.1024(10) 0.2311(7) 0.4723(5) 0.154(8) Uiso d . . G 1 . .
C C136 0.1216(9) 0.2475(5) 0.5254(6) 0.126(7) Uiso d . . G 1 . .
C C137 0.1584(8) 0.2030(6) 0.5567(4) 0.097(4) Uiso d . . G 1 . .
C C138 0.1620(9) 0.1592(5) 0.5231(7) 0.138(7) Uiso d . . G 1 . .
C C139 0.1274(11) 0.1766(7) 0.4709(5) 0.170(9) Uiso d . . G 1 . .
C C140 0.1463(6) 0.2965(4) 0.5407(5) 0.100(4) Uiso d . . G 1 . .
C C141 0.2085(8) 0.3080(5) 0.5855(4) 0.116(6) Uiso d . . G 1 . .
C C142 0.2490(6) 0.3528(5) 0.5736(5) 0.114(5) Uiso d . . G 1 . .
C C143 0.2118(8) 0.3690(5) 0.5215(5) 0.112(5) Uiso d . . G 1 . .
C C144 0.1483(7) 0.3343(6) 0.5011(4) 0.121(6) Uiso d . . G 1 . .
C C145 0.1074(9) 0.2639(6) 0.4382(6) 0.126(6) Uiso d . . G 1 . .
C C146 0.1360(10) 0.2472(5) 0.3972(7) 0.117(6) Uiso d . . G 1 . .
C C147 0.1745(10) 0.2923(7) 0.3837(7) 0.186(11) Uiso d . . G 1 . .
C C148 0.1695(9) 0.3368(5) 0.4162(7) 0.141(7) Uiso d . . G 1 . .
C C149 0.1281(9) 0.3193(6) 0.4499(6) 0.128(6) Uiso d . . G 1 . .
C C150 0.3381(8) 0.3869(6) 0.5125(4) 0.131(7) Uiso d . . G 1 . .
C C151 0.3695(6) 0.3709(6) 0.4727(6) 0.114(5) Uiso d . . G 1 . .
C C152 0.3088(9) 0.3616(7) 0.4264(5) 0.152(8) Uiso d . . G 1 . .
C C153 0.2398(7) 0.3719(6) 0.4376(5) 0.114(5) Uiso d . . G 1 . .
C C154 0.2579(7) 0.3875(5) 0.4908(5) 0.103(5) Uiso d . . G 1 . .
C C155 0.9271(8) 0.2956(7) 0.8340(7) 0.057(5) Uiso d . P G 0.5 . .
C C156 0.9263(10) 0.2430(7) 0.8145(9) 0.164(19) Uiso d . P G 0.5 . .
C C157 0.8621(12) 0.2236(6) 0.7769(9) 0.100(9) Uiso d . P G 0.5 . .
C C158 0.7986(9) 0.2568(7) 0.7588(7) 0.099(9) Uiso d . P G 0.5 . .
C C159 0.7994(8) 0.3094(7) 0.7783(7) 0.065(5) Uiso d . P G 0.5 . .
C C160 0.8636(10) 0.3288(5) 0.8159(7) 0.143(14) Uiso d . P DG 0.5 . .
C C161 0.857(2) 0.3857(10) 0.8370(15) 0.113(11) Uiso d . P D 0.5 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C30 . 2.026(13) ?
Fe1 C31 . 2.030(14) ?
Fe1 C32 . 2.036(12) ?
Fe1 C26 . 2.036(11) ?
Fe1 C29 . 2.041(9) ?
Fe1 C33 . 2.041(12) ?
Fe1 C25 . 2.051(8) ?
Fe1 C27 . 2.059(11) ?
Fe1 C28 . 2.060(10) ?
Fe1 C34 . 2.072(16) ?
Fe2 C38 . 2.026(9) ?
Fe2 C43 . 2.043(10) ?
Fe2 C36 . 2.046(8) ?
Fe2 C41 . 2.048(10) ?
Fe2 C44 . 2.049(10) ?
Fe2 C39 . 2.050(8) ?
Fe2 C37 . 2.050(8) ?
Fe2 C42 . 2.054(10) ?
Fe2 C35 . 2.054(8) ?
Fe2 C40 . 2.062(9) ?
Fe3 C52 . 2.012(12) ?
Fe3 C47 . 2.023(12) ?
Fe3 C46 . 2.024(10) ?
Fe3 C45 . 2.034(10) ?
Fe3 C53 . 2.037(10) ?
Fe3 C48 . 2.052(13) ?
Fe3 C54 . 2.053(12) ?
Fe3 C51 . 2.054(14) ?
Fe3 C50 . 2.062(12) ?
Fe3 C49 . 2.064(14) ?
Fe4 C58 . 1.978(15) ?
Fe4 C59 . 2.003(15) ?
Fe4 C62 . 2.000(12) ?
Fe4 C63 . 2.015(12) ?
Fe4 C56 . 2.028(11) ?
Fe4 C55 . 2.048(10) ?
Fe4 C61 . 2.054(13) ?
Fe4 C57 . 2.068(13) ?
Fe4 C64 . 2.077(13) ?
Fe4 C60 . 2.101(10) ?
Fe5 C71 . 2.032(12) ?
Fe5 C72 . 2.034(11) ?
Fe5 C74 . 2.031(9) ?
Fe5 C70 . 2.034(11) ?
Fe5 C67 . 2.049(9) ?
Fe5 C69 . 2.055(9) ?
Fe5 C73 . 2.058(10) ?
Fe5 C68 . 2.057(9) ?
Fe5 C66 . 2.069(8) ?
Fe5 C65 . 2.079(8) ?
Fe6 C77 . 2.017(9) ?
Fe6 C76 . 2.018(9) ?
Fe6 C78 . 2.030(9) ?
Fe6 C82 . 2.039(15) ?
Fe6 C75 . 2.031(7) ?
Fe6 C79 . 2.039(9) ?
Fe6 C81 . 2.045(14) ?
Fe6 C80 . 2.053(16) ?
Fe6 C83 . 2.056(15) ?
Fe6 C84 . 2.090(12) ?
N1 C1 . 1.371(9) ?
N1 C8 . 1.389(8) ?
N1 B1 . 1.508(9) ?
N2 C9 . 1.341(9) ?
N2 C8 . 1.367(9) ?
N3 C16 . 1.350(9) ?
N3 C9 . 1.364(8) ?
N3 B1 . 1.500(11) ?
N4 C16 . 1.345(9) ?
N4 C17 . 1.361(9) ?
N5 C17 . 1.367(9) ?
N5 C24 . 1.376(9) ?
N5 B1 . 1.517(9) ?
N6 C1 . 1.334(9) ?
N6 C24 . 1.351(9) ?
O1 C85 . 1.379(10) ?
O1 B1 . 1.433(10) ?
C1 C2 . 1.439(10) ?
C2 C7 . 1.397(10) ?
C2 C3 . 1.404(10) ?
C3 C4 . 1.383(11) ?
C3 H3 . 0.95 ?
C4 C5 . 1.413(11) ?
C4 C25 . 1.488(11) ?
C5 C6 . 1.400(11) ?
C5 C35 . 1.495(10) ?
C6 C7 . 1.411(9) ?
C6 H6 . 0.95 ?
C7 C8 . 1.425(10) ?
C9 C10 . 1.445(10) ?
C10 C11 . 1.412(10) ?
C10 C15 . 1.418(11) ?
C11 C12 . 1.369(12) ?
C11 H11 . 0.95 ?
C12 C13 . 1.454(13) ?
C12 C45 . 1.502(11) ?
C13 C14 . 1.393(11) ?
C13 C55 . 1.513(12) ?
C14 C15 . 1.403(11) ?
C14 H14 . 0.95 ?
C15 C16 . 1.435(10) ?
C17 C18 . 1.437(10) ?
C18 C23 . 1.410(10) ?
C18 C19 . 1.417(10) ?
C19 C20 . 1.377(11) ?
C19 H19 . 0.95 ?
C20 C21 . 1.435(12) ?
C20 C65 . 1.478(11) ?
C21 C22 . 1.364(12) ?
C21 C75 . 1.514(9) ?
C22 C23 . 1.407(10) ?
C22 H22 . 0.95 ?
C23 C24 . 1.423(10) ?
C25 C29 . 1.444(11) ?
C25 C26 . 1.454(13) ?
C26 C27 . 1.386(14) ?
C26 H26 . 1.0 ?
C27 C28 . 1.437(15) ?
C27 H27 . 1.0 ?
C28 C29 . 1.396(13) ?
C28 H28 . 1.0 ?
C29 H29 . 1.0 ?
C30 C31 . 1.27(2) ?
C30 C34 . 1.52(2) ?
C30 H30 . 1.0 ?
C31 C32 . 1.45(2) ?
C31 H31 . 1.0 ?
C32 C33 . 1.34(2) ?
C32 H32 . 1.0 ?
C33 C34 . 1.46(2) ?
C33 H33 . 1.0 ?
C34 H34 . 1.0 ?
C35 C39 . 1.415(12) ?
C35 C36 . 1.432(11) ?
C36 C37 . 1.421(12) ?
C36 H36 . 1.0 ?
C37 C38 . 1.408(13) ?
C37 H37 . 1.0 ?
C38 C39 . 1.437(11) ?
C38 H38 . 1.0 ?
C39 H39 . 1.0 ?
C40 C41 . 1.410(14) ?
C40 C44 . 1.443(15) ?
C40 H40 . 1.0 ?
C41 C42 . 1.424(16) ?
C41 H41 . 1.0 ?
C42 C43 . 1.351(18) ?
C42 H42 . 1.0 ?
C43 C44 . 1.445(15) ?
C43 H43 . 1.0 ?
C44 H44 . 1.0 ?
C45 C49 . 1.411(15) ?
C45 C46 . 1.447(16) ?
C46 C47 . 1.401(16) ?
C46 H46 . 1.0 ?
C47 C48 . 1.51(2) ?
C47 H47 . 1.0 ?
C48 C49 . 1.435(18) ?
C48 H48 . 1.0 ?
C49 H49 . 1.0 ?
C50 C54 . 1.38(2) ?
C50 C51 . 1.387(17) ?
C50 H50 . 1.0 ?
C51 C52 . 1.38(2) ?
C51 H51 . 1.0 ?
C52 C53 . 1.38(2) ?
C52 H52 . 1.0 ?
C53 C54 . 1.402(17) ?
C53 H53 . 1.0 ?
C54 H54 . 1.0 ?
C55 C56 . 1.404(17) ?
C55 C59 . 1.413(16) ?
C56 C57 . 1.400(17) ?
C56 H56 . 1.0 ?
C57 C58 . 1.40(2) ?
C57 H57 . 1.0 ?
C58 C59 . 1.48(2) ?
C58 H58 . 1.0 ?
C59 H59 . 1.0 ?
C60 C64 . 1.42 ?
C60 C61 . 1.42 ?
C60 H60 . 1.0 ?
C61 C62 . 1.42 ?
C61 H61 . 1.0 ?
C62 C63 . 1.42 ?
C62 H62 . 1.0 ?
C63 C64 . 1.42 ?
C63 H63 . 1.0 ?
C64 H64 . 1.0 ?
C75 C79 . 1.42 ?
C75 C76 . 1.42 ?
C79 C78 . 1.42 ?
C79 H79 . 1.0 ?
C78 C77 . 1.42 ?
C78 H78 . 1.0 ?
C77 C76 . 1.42 ?
C77 H77 . 0.95 ?
C76 H76 . 0.95 ?
C65 C66 . 1.429(12) ?
C65 C69 . 1.442(11) ?
C66 C67 . 1.422(12) ?
C66 H66 . 1.0 ?
C67 C68 . 1.461(15) ?
C67 H67 . 1.0 ?
C68 C69 . 1.403(12) ?
C68 H68 . 1.0 ?
C69 H69 . 1.0 ?
C70 C71 . 1.435(18) ?
C70 C74 . 1.443(15) ?
C70 H70 . 1.0 ?
C71 C72 . 1.460(17) ?
C71 H71 . 1.0 ?
C72 C73 . 1.375(17) ?
C72 H72 . 1.0 ?
C73 C74 . 1.397(15) ?
C73 H73 . 1.0 ?
C74 H74 . 1.0 ?
C80 C84 . 1.35(2) ?
C80 C81 . 1.43(2) ?
C80 H80 . 1.0 ?
C81 C82 . 1.40(2) ?
C81 H81 . 1.0 ?
C82 C83 . 1.51(2) ?
C82 H82 . 1.0 ?
C83 C84 . 1.46(2) ?
C83 H83 . 1.0 ?
C84 H84 . 1.0 ?
C85 C86 . 1.344(13) ?
C85 C90 . 1.397(12) ?
C86 C87 . 1.365(14) ?
C86 H86 . 0.95 ?
C87 C88 . 1.416(14) ?
C87 H87 . 0.95 ?
C88 C89 . 1.387(14) ?
C88 C91 . 1.544(12) ?
C89 C90 . 1.386(14) ?
C89 H89 . 0.95 ?
C90 H90 . 0.95 ?
C91 C94 . 1.51(2) ?
C91 C93 . 1.557(19) ?
C91 C92 . 1.57(2) ?
C92 H92A . 0.98 ?
C92 H92B . 0.98 ?
C92 H92C . 0.98 ?
C93 H93A . 0.98 ?
C93 H93B . 0.98 ?
C93 H93C . 0.98 ?
C94 H94A . 0.98 ?
C94 H94B . 0.98 ?
C94 H94C . 0.98 ?
C95 C116 . 1.353(19) ?
C95 C96 . 1.42 ?
C95 C99 . 1.42 ?
C96 C97 . 1.42 ?
C96 C101 . 1.518(16) ?
C97 C98 . 1.42 ?
C97 C133 . 1.433(19) ?
C98 C126 . 1.400(17) ?
C98 C99 . 1.42 ?
C99 C121 . 1.336(17) ?
C100 C101 . 1.42 ?
C100 C104 . 1.42 ?
C100 C115 . 1.464(18) ?
C101 C102 . 1.42 ?
C102 C134 . 1.366(18) ?
C102 C103 . 1.42 ?
C103 C138 . 1.404(16) ?
C103 C104 . 1.42 ?
C104 C105 . 1.419(17) ?
C105 C106 . 1.42 ?
C105 C109 . 1.42 ?
C106 C107 . 1.42 ?
C106 C119 . 1.438(19) ?
C107 C114 . 1.325(19) ?
C107 C108 . 1.42 ?
C108 C141 . 1.319(16) ?
C108 C109 . 1.42 ?
C109 C137 . 1.480(17) ?
C110 C118 . 1.381(19) ?
C110 C114 . 1.42 ?
C110 C111 . 1.42 ?
C111 C124 . 1.40(2) ?
C111 C112 . 1.42 ?
C112 C150 . 1.320(19) ?
C112 C113 . 1.42 ?
C113 C142 . 1.395(18) ?
C113 C114 . 1.42 ?
C115 C116 . 1.42 ?
C115 C119 . 1.42 ?
C116 C117 . 1.42 ?
C117 C120 . 1.29(2) ?
C117 C118 . 1.42 ?
C118 C119 . 1.42 ?
C120 C121 . 1.42 ?
C120 C124 . 1.42 ?
C121 C122 . 1.42 ?
C122 C123 . 1.42 ?
C122 C125 . 1.514(19) ?
C123 C124 . 1.42 ?
C123 C151 . 1.448(17) ?
C125 C126 . 1.42 ?
C125 C129 . 1.42 ?
C126 C127 . 1.42 ?
C127 C132 . 1.368(18) ?
C127 C128 . 1.42 ?
C128 C147 . 1.39(2) ?
C128 C129 . 1.42 ?
C129 C152 . 1.459(18) ?
C130 C139 . 1.362(18) ?
C130 C131 . 1.42 ?
C130 C134 . 1.42 ?
C131 C146 . 1.410(17) ?
C131 C132 . 1.42 ?
C132 C133 . 1.42 ?
C133 C134 . 1.42 ?
C135 C145 . 1.245(18) ?
C135 C139 . 1.42 ?
C135 C136 . 1.42 ?
C136 C140 . 1.308(16) ?
C136 C137 . 1.42 ?
C137 C138 . 1.42 ?
C138 C139 . 1.42 ?
C140 C144 . 1.42 ?
C140 C141 . 1.42 ?
C141 C142 . 1.42 ?
C142 C143 . 1.42 ?
C143 C144 . 1.42 ?
C143 C154 . 1.428(15) ?
C144 C149 . 1.364(17) ?
C145 C146 . 1.42 ?
C145 C149 . 1.42 ?
C146 C147 . 1.42 ?
C147 C148 . 1.42 ?
C148 C149 . 1.42 ?
C148 C153 . 1.519(17) ?
C150 C151 . 1.42 ?
C150 C154 . 1.42 ?
C151 C152 . 1.42 ?
C152 C153 . 1.42 ?
C153 C154 . 1.42 ?
C155 C156 . 1.39 ?
C155 C160 . 1.39 ?
C156 C157 . 1.39 ?
C157 C158 . 1.39 ?
C158 C159 . 1.39 ?
C159 C160 . 1.39 ?
C160 C161 . 1.524(18) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C30 Fe1 C31 . . 36.5(7) ?
C30 Fe1 C32 . . 68.5(6) ?
C31 Fe1 C32 . . 41.8(6) ?
C30 Fe1 C26 . . 122.2(5) ?
C31 Fe1 C26 . . 112.2(7) ?
C32 Fe1 C26 . . 125.7(6) ?
C30 Fe1 C29 . . 120.1(6) ?
C31 Fe1 C29 . . 154.7(7) ?
C32 Fe1 C29 . . 158.4(5) ?
C26 Fe1 C29 . . 68.7(4) ?
C30 Fe1 C33 . . 71.0(6) ?
C31 Fe1 C33 . . 66.6(7) ?
C32 Fe1 C33 . . 38.3(6) ?
C26 Fe1 C33 . . 158.0(6) ?
C29 Fe1 C33 . . 122.4(5) ?
C30 Fe1 C25 . . 104.0(5) ?
C31 Fe1 C25 . . 121.9(5) ?
C32 Fe1 C25 . . 160.2(5) ?
C26 Fe1 C25 . . 41.7(4) ?
C29 Fe1 C25 . . 41.3(3) ?
C33 Fe1 C25 . . 158.8(5) ?
C30 Fe1 C27 . . 158.6(5) ?
C31 Fe1 C27 . . 129.1(8) ?
C32 Fe1 C27 . . 110.8(7) ?
C26 Fe1 C27 . . 39.6(4) ?
C29 Fe1 C27 . . 68.8(5) ?
C33 Fe1 C27 . . 122.6(6) ?
C25 Fe1 C27 . . 69.2(4) ?
C30 Fe1 C28 . . 157.0(6) ?
C31 Fe1 C28 . . 165.4(8) ?
C32 Fe1 C28 . . 125.8(5) ?
C26 Fe1 C28 . . 67.0(4) ?
C29 Fe1 C28 . . 39.8(4) ?
C33 Fe1 C28 . . 108.3(5) ?
C25 Fe1 C28 . . 68.0(3) ?
C27 Fe1 C28 . . 40.8(4) ?
C30 Fe1 C34 . . 43.5(6) ?
C31 Fe1 C34 . . 65.4(8) ?
C32 Fe1 C34 . . 67.1(7) ?
C26 Fe1 C34 . . 160.0(5) ?
C29 Fe1 C34 . . 104.6(5) ?
C33 Fe1 C34 . . 41.5(6) ?
C25 Fe1 C34 . . 120.9(5) ?
C27 Fe1 C34 . . 157.5(5) ?
C28 Fe1 C34 . . 120.7(5) ?
C38 Fe2 C43 . . 105.3(4) ?
C38 Fe2 C36 . . 68.4(4) ?
C43 Fe2 C36 . . 147.8(4) ?
C38 Fe2 C41 . . 165.2(4) ?
C43 Fe2 C41 . . 67.3(5) ?
C36 Fe2 C41 . . 110.6(4) ?
C38 Fe2 C44 . . 115.7(4) ?
C43 Fe2 C44 . . 41.4(4) ?
C36 Fe2 C44 . . 170.3(3) ?
C41 Fe2 C44 . . 67.9(4) ?
C38 Fe2 C39 . . 41.3(3) ?
C43 Fe2 C39 . . 128.6(5) ?
C36 Fe2 C39 . . 68.4(3) ?
C41 Fe2 C39 . . 153.2(3) ?
C44 Fe2 C39 . . 108.4(3) ?
C38 Fe2 C37 . . 40.4(4) ?
C43 Fe2 C37 . . 114.0(4) ?
C36 Fe2 C37 . . 40.6(3) ?
C41 Fe2 C37 . . 129.3(4) ?
C44 Fe2 C37 . . 147.9(4) ?
C39 Fe2 C37 . . 68.5(3) ?
C38 Fe2 C42 . . 125.9(4) ?
C43 Fe2 C42 . . 38.5(5) ?
C36 Fe2 C42 . . 118.4(4) ?
C41 Fe2 C42 . . 40.6(4) ?
C44 Fe2 C42 . . 67.2(4) ?
C39 Fe2 C42 . . 164.6(4) ?
C37 Fe2 C42 . . 106.8(4) ?
C38 Fe2 C35 . . 68.7(3) ?
C43 Fe2 C35 . . 168.1(5) ?
C36 Fe2 C35 . . 40.9(3) ?
C41 Fe2 C35 . . 120.9(4) ?
C44 Fe2 C35 . . 130.9(3) ?
C39 Fe2 C35 . . 40.4(3) ?
C37 Fe2 C35 . . 68.5(3) ?
C42 Fe2 C35 . . 153.2(4) ?
C38 Fe2 C40 . . 151.1(4) ?
C43 Fe2 C40 . . 68.8(4) ?
C36 Fe2 C40 . . 131.6(4) ?
C41 Fe2 C40 . . 40.1(4) ?
C44 Fe2 C40 . . 41.1(4) ?
C39 Fe2 C40 . . 119.3(3) ?
C37 Fe2 C40 . . 168.3(4) ?
C42 Fe2 C40 . . 67.9(4) ?
C35 Fe2 C40 . . 111.2(3) ?
C52 Fe3 C47 . . 105.3(6) ?
C52 Fe3 C46 . . 119.5(6) ?
C47 Fe3 C46 . . 40.5(5) ?
C52 Fe3 C45 . . 156.2(6) ?
C47 Fe3 C45 . . 69.6(4) ?
C46 Fe3 C45 . . 41.8(4) ?
C52 Fe3 C53 . . 39.7(6) ?
C47 Fe3 C53 . . 116.7(5) ?
C46 Fe3 C53 . . 151.9(5) ?
C45 Fe3 C53 . . 163.6(6) ?
C52 Fe3 C48 . . 124.9(6) ?
C47 Fe3 C48 . . 43.5(7) ?
C46 Fe3 C48 . . 69.6(6) ?
C45 Fe3 C48 . . 68.2(4) ?
C53 Fe3 C48 . . 105.2(6) ?
C52 Fe3 C54 . . 66.8(6) ?
C47 Fe3 C54 . . 152.1(6) ?
C46 Fe3 C54 . . 166.8(5) ?
C45 Fe3 C54 . . 128.3(5) ?
C53 Fe3 C54 . . 40.1(5) ?
C48 Fe3 C54 . . 117.5(7) ?
C52 Fe3 C51 . . 39.6(6) ?
C47 Fe3 C51 . . 126.2(7) ?
C46 Fe3 C51 . . 111.0(6) ?
C45 Fe3 C51 . . 123.9(4) ?
C53 Fe3 C51 . . 66.1(6) ?
C48 Fe3 C51 . . 163.6(6) ?
C54 Fe3 C51 . . 65.6(6) ?
C52 Fe3 C50 . . 67.0(6) ?
C47 Fe3 C50 . . 164.4(7) ?
C46 Fe3 C50 . . 130.1(5) ?
C45 Fe3 C50 . . 111.5(4) ?
C53 Fe3 C50 . . 66.8(5) ?
C48 Fe3 C50 . . 152.2(7) ?
C54 Fe3 C50 . . 39.2(6) ?
C51 Fe3 C50 . . 39.4(5) ?
C52 Fe3 C49 . . 162.1(6) ?
C47 Fe3 C49 . . 71.2(6) ?
C46 Fe3 C49 . . 69.8(5) ?
C45 Fe3 C49 . . 40.3(4) ?
C53 Fe3 C49 . . 125.1(6) ?
C48 Fe3 C49 . . 40.8(5) ?
C54 Fe3 C49 . . 107.7(6) ?
C51 Fe3 C49 . . 155.6(5) ?
C50 Fe3 C49 . . 120.4(5) ?
C58 Fe4 C59 . . 43.7(7) ?
C58 Fe4 C62 . . 121.1(7) ?
C59 Fe4 C62 . . 160.3(8) ?
C58 Fe4 C63 . . 105.7(7) ?
C59 Fe4 C63 . . 122.9(8) ?
C62 Fe4 C63 . . 41.4(2) ?
C58 Fe4 C56 . . 67.2(7) ?
C59 Fe4 C56 . . 68.2(7) ?
C62 Fe4 C56 . . 121.8(7) ?
C63 Fe4 C56 . . 156.9(7) ?
C58 Fe4 C55 . . 69.9(6) ?
C59 Fe4 C55 . . 40.8(4) ?
C62 Fe4 C55 . . 157.2(8) ?
C63 Fe4 C55 . . 160.4(8) ?
C56 Fe4 C55 . . 40.3(5) ?
C58 Fe4 C61 . . 158.4(7) ?
C59 Fe4 C61 . . 156.9(7) ?
C62 Fe4 C61 . . 41.0(2) ?
C63 Fe4 C61 . . 68.7(3) ?
C56 Fe4 C61 . . 109.4(6) ?
C55 Fe4 C61 . . 122.3(6) ?
C58 Fe4 C57 . . 40.3(7) ?
C59 Fe4 C57 . . 70.7(7) ?
C62 Fe4 C57 . . 105.4(5) ?
C63 Fe4 C57 . . 120.4(6) ?
C56 Fe4 C57 . . 40.0(5) ?
C55 Fe4 C57 . . 69.2(4) ?
C61 Fe4 C57 . . 123.2(7) ?
C58 Fe4 C64 . . 122.5(8) ?
C59 Fe4 C64 . . 107.2(7) ?
C62 Fe4 C64 . . 68.6(3) ?
C63 Fe4 C64 . . 40.6(2) ?
C56 Fe4 C64 . . 161.7(6) ?
C55 Fe4 C64 . . 124.8(6) ?
C61 Fe4 C64 . . 67.6(2) ?
C57 Fe4 C64 . . 157.1(7) ?
C58 Fe4 C60 . . 159.0(8) ?
C59 Fe4 C60 . . 121.7(6) ?
C62 Fe4 C60 . . 68.1(3) ?
C63 Fe4 C60 . . 67.8(3) ?
C56 Fe4 C60 . . 126.4(5) ?
C55 Fe4 C60 . . 109.2(4) ?
C61 Fe4 C60 . . 39.95(19) ?
C57 Fe4 C60 . . 160.3(7) ?
C64 Fe4 C60 . . 39.74(18) ?
C71 Fe5 C72 . . 42.1(5) ?
C71 Fe5 C74 . . 69.2(5) ?
C72 Fe5 C74 . . 67.0(5) ?
C71 Fe5 C70 . . 41.3(5) ?
C72 Fe5 C70 . . 69.1(5) ?
C74 Fe5 C70 . . 41.6(4) ?
C71 Fe5 C67 . . 113.4(5) ?
C72 Fe5 C67 . . 106.8(5) ?
C74 Fe5 C67 . . 168.3(4) ?
C70 Fe5 C67 . . 147.2(5) ?
C71 Fe5 C69 . . 172.8(4) ?
C72 Fe5 C69 . . 144.8(4) ?
C74 Fe5 C69 . . 110.1(4) ?
C70 Fe5 C69 . . 133.5(4) ?
C67 Fe5 C69 . . 68.8(4) ?
C71 Fe5 C73 . . 69.3(4) ?
C72 Fe5 C73 . . 39.3(5) ?
C74 Fe5 C73 . . 40.0(4) ?
C70 Fe5 C73 . . 69.2(4) ?
C67 Fe5 C73 . . 129.1(4) ?
C69 Fe5 C73 . . 115.1(4) ?
C71 Fe5 C68 . . 146.0(5) ?
C72 Fe5 C68 . . 113.2(5) ?
C74 Fe5 C68 . . 130.2(4) ?
C70 Fe5 C68 . . 170.8(4) ?
C67 Fe5 C68 . . 41.7(4) ?
C69 Fe5 C68 . . 39.9(3) ?
C73 Fe5 C68 . . 106.6(4) ?
C71 Fe5 C66 . . 108.4(4) ?
C72 Fe5 C66 . . 131.6(5) ?
C74 Fe5 C66 . . 151.0(4) ?
C70 Fe5 C66 . . 117.1(4) ?
C67 Fe5 C66 . . 40.4(3) ?
C69 Fe5 C66 . . 68.5(3) ?
C73 Fe5 C66 . . 168.3(4) ?
C68 Fe5 C66 . . 68.6(3) ?
C71 Fe5 C65 . . 132.7(4) ?
C72 Fe5 C65 . . 171.6(4) ?
C74 Fe5 C65 . . 119.3(4) ?
C70 Fe5 C65 . . 111.3(4) ?
C67 Fe5 C65 . . 68.0(4) ?
C69 Fe5 C65 . . 40.8(3) ?
C73 Fe5 C65 . . 149.1(4) ?
C68 Fe5 C65 . . 67.8(3) ?
C66 Fe5 C65 . . 40.3(3) ?
C77 Fe6 C76 . . 41.21(17) ?
C77 Fe6 C78 . . 41.09(16) ?
C76 Fe6 C78 . . 69.2(2) ?
C77 Fe6 C82 . . 106.4(7) ?
C76 Fe6 C82 . . 117.2(7) ?
C78 Fe6 C82 . . 126.9(5) ?
C77 Fe6 C75 . . 69.2(2) ?
C76 Fe6 C75 . . 41.06(15) ?
C78 Fe6 C75 . . 68.9(2) ?
C82 Fe6 C75 . . 151.9(6) ?
C77 Fe6 C79 . . 69.0(2) ?
C76 Fe6 C79 . . 69.00(19) ?
C78 Fe6 C79 . . 40.86(17) ?
C82 Fe6 C79 . . 165.6(5) ?
C75 Fe6 C79 . . 40.84(15) ?
C77 Fe6 C81 . . 131.0(6) ?
C76 Fe6 C81 . . 111.9(6) ?
C78 Fe6 C81 . . 166.6(5) ?
C82 Fe6 C81 . . 40.1(6) ?
C75 Fe6 C81 . . 121.2(5) ?
C79 Fe6 C81 . . 152.5(5) ?
C77 Fe6 C80 . . 171.7(6) ?
C76 Fe6 C80 . . 135.1(5) ?
C78 Fe6 C80 . . 147.2(6) ?
C82 Fe6 C80 . . 67.8(7) ?
C75 Fe6 C80 . . 112.8(5) ?
C79 Fe6 C80 . . 118.1(5) ?
C81 Fe6 C80 . . 40.8(6) ?
C77 Fe6 C83 . . 113.1(5) ?
C76 Fe6 C83 . . 149.2(5) ?
C78 Fe6 C83 . . 102.4(5) ?
C82 Fe6 C83 . . 43.3(7) ?
C75 Fe6 C83 . . 164.7(5) ?
C79 Fe6 C83 . . 124.6(5) ?
C81 Fe6 C83 . . 69.6(6) ?
C80 Fe6 C83 . . 67.3(6) ?
C77 Fe6 C84 . . 147.2(5) ?
C76 Fe6 C84 . . 169.4(5) ?
C78 Fe6 C84 . . 113.8(5) ?
C82 Fe6 C84 . . 69.8(8) ?
C75 Fe6 C84 . . 129.3(5) ?
C79 Fe6 C84 . . 106.2(5) ?
C81 Fe6 C84 . . 67.7(6) ?
C80 Fe6 C84 . . 38.0(6) ?
C83 Fe6 C84 . . 41.3(6) ?
C1 N1 C8 . . 110.1(5) ?
C1 N1 B1 . . 124.5(6) ?
C8 N1 B1 . . 123.6(6) ?
C9 N2 C8 . . 117.4(5) ?
C16 N3 C9 . . 113.4(6) ?
C16 N3 B1 . . 123.1(6) ?
C9 N3 B1 . . 122.9(6) ?
C16 N4 C17 . . 116.1(6) ?
C17 N5 C24 . . 110.6(6) ?
C17 N5 B1 . . 122.9(6) ?
C24 N5 B1 . . 124.8(6) ?
C1 N6 C24 . . 117.4(6) ?
C85 O1 B1 . . 126.3(6) ?
O1 B1 N3 . . 109.8(6) ?
O1 B1 N1 . . 119.3(6) ?
N3 B1 N1 . . 103.2(6) ?
O1 B1 N5 . . 117.9(6) ?
N3 B1 N5 . . 102.6(6) ?
N1 B1 N5 . . 102.0(6) ?
N6 C1 N1 . . 122.8(6) ?
N6 C1 C2 . . 129.3(6) ?
N1 C1 C2 . . 106.0(6) ?
C7 C2 C3 . . 118.8(6) ?
C7 C2 C1 . . 108.6(6) ?
C3 C2 C1 . . 131.9(7) ?
C4 C3 C2 . . 122.3(7) ?
C4 C3 H3 . . 118.9 ?
C2 C3 H3 . . 118.9 ?
C3 C4 C5 . . 118.5(7) ?
C3 C4 C25 . . 117.2(7) ?
C5 C4 C25 . . 124.3(7) ?
C6 C5 C4 . . 120.5(6) ?
C6 C5 C35 . . 117.0(7) ?
C4 C5 C35 . . 122.5(7) ?
C5 C6 C7 . . 119.7(7) ?
C5 C6 H6 . . 120.1 ?
C7 C6 H6 . . 120.1 ?
C2 C7 C6 . . 120.1(7) ?
C2 C7 C8 . . 106.6(6) ?
C6 C7 C8 . . 132.8(7) ?
N2 C8 N1 . . 120.5(6) ?
N2 C8 C7 . . 129.7(6) ?
N1 C8 C7 . . 107.4(6) ?
N2 C9 N3 . . 123.3(6) ?
N2 C9 C10 . . 129.9(6) ?
N3 C9 C10 . . 105.4(6) ?
C11 C10 C15 . . 120.4(7) ?
C11 C10 C9 . . 132.7(7) ?
C15 C10 C9 . . 106.7(6) ?
C12 C11 C10 . . 119.6(7) ?
C12 C11 H11 . . 120.2 ?
C10 C11 H11 . . 120.2 ?
C11 C12 C13 . . 121.0(7) ?
C11 C12 C45 . . 120.4(8) ?
C13 C12 C45 . . 118.6(8) ?
C14 C13 C12 . . 118.5(7) ?
C14 C13 C55 . . 118.3(7) ?
C12 C13 C55 . . 123.1(7) ?
C13 C14 C15 . . 120.7(7) ?
C13 C14 H14 . . 119.7 ?
C15 C14 H14 . . 119.7 ?
C14 C15 C10 . . 119.6(6) ?
C14 C15 C16 . . 132.5(7) ?
C10 C15 C16 . . 107.7(6) ?
N4 C16 N3 . . 123.3(6) ?
N4 C16 C15 . . 128.8(6) ?
N3 C16 C15 . . 105.6(6) ?
N4 C17 N5 . . 122.5(6) ?
N4 C17 C18 . . 128.1(6) ?
N5 C17 C18 . . 107.0(6) ?
C23 C18 C19 . . 119.4(6) ?
C23 C18 C17 . . 106.9(6) ?
C19 C18 C17 . . 133.1(7) ?
C20 C19 C18 . . 120.5(7) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C19 C20 C21 . . 119.3(7) ?
C19 C20 C65 . . 120.8(7) ?
C21 C20 C65 . . 119.8(7) ?
C22 C21 C20 . . 120.5(7) ?
C22 C21 C75 . . 117.7(7) ?
C20 C21 C75 . . 121.6(7) ?
C21 C22 C23 . . 120.6(7) ?
C21 C22 H22 . . 119.7 ?
C23 C22 H22 . . 119.7 ?
C22 C23 C18 . . 119.7(7) ?
C22 C23 C24 . . 132.2(7) ?
C18 C23 C24 . . 107.5(6) ?
N6 C24 N5 . . 121.5(6) ?
N6 C24 C23 . . 129.3(7) ?
N5 C24 C23 . . 107.0(6) ?
C29 C25 C26 . . 105.2(7) ?
C29 C25 C4 . . 130.5(8) ?
C26 C25 C4 . . 124.0(7) ?
C29 C25 Fe1 . . 69.0(5) ?
C26 C25 Fe1 . . 68.6(6) ?
C4 C25 Fe1 . . 122.1(6) ?
C27 C26 C25 . . 110.4(9) ?
C27 C26 Fe1 . . 71.1(7) ?
C25 C26 Fe1 . . 69.7(5) ?
C27 C26 H26 . . 124.8 ?
C25 C26 H26 . . 124.8 ?
Fe1 C26 H26 . . 124.8 ?
C26 C27 C28 . . 106.4(9) ?
C26 C27 Fe1 . . 69.3(6) ?
C28 C27 Fe1 . . 69.6(6) ?
C26 C27 H27 . . 126.8 ?
C28 C27 H27 . . 126.8 ?
Fe1 C27 H27 . . 126.8 ?
C29 C28 C27 . . 109.8(8) ?
C29 C28 Fe1 . . 69.4(5) ?
C27 C28 Fe1 . . 69.5(6) ?
C29 C28 H28 . . 125.1 ?
C27 C28 H28 . . 125.1 ?
Fe1 C28 H28 . . 125.1 ?
C28 C29 C25 . . 108.2(8) ?
C28 C29 Fe1 . . 70.8(5) ?
C25 C29 Fe1 . . 69.7(5) ?
C28 C29 H29 . . 125.9 ?
C25 C29 H29 . . 125.9 ?
Fe1 C29 H29 . . 125.9 ?
C31 C30 C34 . . 104.9(14) ?
C31 C30 Fe1 . . 72.0(10) ?
C34 C30 Fe1 . . 69.8(8) ?
C31 C30 H30 . . 127.4 ?
C34 C30 H30 . . 127.4 ?
Fe1 C30 H30 . . 127.4 ?
C30 C31 C32 . . 114.4(15) ?
C30 C31 Fe1 . . 71.6(8) ?
C32 C31 Fe1 . . 69.3(8) ?
C30 C31 H31 . . 122.6 ?
C32 C31 H31 . . 122.6 ?
Fe1 C31 H31 . . 122.6 ?
C33 C32 C31 . . 106.7(16) ?
C33 C32 Fe1 . . 71.1(7) ?
C31 C32 Fe1 . . 68.9(7) ?
C33 C32 H32 . . 126.6 ?
C31 C32 H32 . . 126.6 ?
Fe1 C32 H32 . . 126.6 ?
C32 C33 C34 . . 108.6(14) ?
C32 C33 Fe1 . . 70.7(8) ?
C34 C33 Fe1 . . 70.4(7) ?
C32 C33 H33 . . 125.7 ?
C34 C33 H33 . . 125.7 ?
Fe1 C33 H33 . . 125.7 ?
C33 C34 C30 . . 105.0(14) ?
C33 C34 Fe1 . . 68.1(9) ?
C30 C34 Fe1 . . 66.6(8) ?
C33 C34 H34 . . 127.5 ?
C30 C34 H34 . . 127.5 ?
Fe1 C34 H34 . . 127.5 ?
C39 C35 C36 . . 107.9(7) ?
C39 C35 C5 . . 127.6(7) ?
C36 C35 C5 . . 124.0(7) ?
C39 C35 Fe2 . . 69.7(4) ?
C36 C35 Fe2 . . 69.3(5) ?
C5 C35 Fe2 . . 132.5(6) ?
C37 C36 C35 . . 108.1(8) ?
C37 C36 Fe2 . . 69.8(5) ?
C35 C36 Fe2 . . 69.9(5) ?
C37 C36 H36 . . 125.9 ?
C35 C36 H36 . . 125.9 ?
Fe2 C36 H36 . . 125.9 ?
C38 C37 C36 . . 107.9(7) ?
C38 C37 Fe2 . . 68.9(5) ?
C36 C37 Fe2 . . 69.5(5) ?
C38 C37 H37 . . 126.0 ?
C36 C37 H37 . . 126.0 ?
Fe2 C37 H37 . . 126.0 ?
C37 C38 C39 . . 108.5(7) ?
C37 C38 Fe2 . . 70.7(5) ?
C39 C38 Fe2 . . 70.2(4) ?
C37 C38 H38 . . 125.8 ?
C39 C38 H38 . . 125.8 ?
Fe2 C38 H38 . . 125.8 ?
C35 C39 C38 . . 107.6(7) ?
C35 C39 Fe2 . . 70.0(5) ?
C38 C39 Fe2 . . 68.5(5) ?
C35 C39 H39 . . 126.2 ?
C38 C39 H39 . . 126.2 ?
Fe2 C39 H39 . . 126.2 ?
C41 C40 C44 . . 106.6(8) ?
C41 C40 Fe2 . . 69.4(5) ?
C44 C40 Fe2 . . 69.0(5) ?
C41 C40 H40 . . 126.7 ?
C44 C40 H40 . . 126.7 ?
Fe2 C40 H40 . . 126.7 ?
C40 C41 C42 . . 108.4(10) ?
C40 C41 Fe2 . . 70.5(5) ?
C42 C41 Fe2 . . 69.9(6) ?
C40 C41 H41 . . 125.8 ?
C42 C41 H41 . . 125.8 ?
Fe2 C41 H41 . . 125.8 ?
C43 C42 C41 . . 109.5(9) ?
C43 C42 Fe2 . . 70.3(6) ?
C41 C42 Fe2 . . 69.5(5) ?
C43 C42 H42 . . 125.3 ?
C41 C42 H42 . . 125.3 ?
Fe2 C42 H42 . . 125.3 ?
C42 C43 C44 . . 108.6(10) ?
C42 C43 Fe2 . . 71.2(6) ?
C44 C43 Fe2 . . 69.5(5) ?
C42 C43 H43 . . 125.7 ?
C44 C43 H43 . . 125.7 ?
Fe2 C43 H43 . . 125.7 ?
C43 C44 C40 . . 106.9(9) ?
C43 C44 Fe2 . . 69.1(6) ?
C40 C44 Fe2 . . 69.9(5) ?
C43 C44 H44 . . 126.5 ?
C40 C44 H44 . . 126.5 ?
Fe2 C44 H44 . . 126.5 ?
C49 C45 C46 . . 109.8(9) ?
C49 C45 C12 . . 128.1(10) ?
C46 C45 C12 . . 121.8(9) ?
C49 C45 Fe3 . . 71.0(7) ?
C46 C45 Fe3 . . 68.7(6) ?
C12 C45 Fe3 . . 131.2(7) ?
C47 C46 C45 . . 108.9(12) ?
C47 C46 Fe3 . . 69.7(7) ?
C45 C46 Fe3 . . 69.5(6) ?
C47 C46 H46 . . 125.6 ?
C45 C46 H46 . . 125.6 ?
Fe3 C46 H46 . . 125.6 ?
C46 C47 C48 . . 106.2(11) ?
C46 C47 Fe3 . . 69.8(6) ?
C48 C47 Fe3 . . 69.3(7) ?
C46 C47 H47 . . 126.9 ?
C48 C47 H47 . . 126.9 ?
Fe3 C47 H47 . . 126.9 ?
C49 C48 C47 . . 107.8(10) ?
C49 C48 Fe3 . . 70.0(7) ?
C47 C48 Fe3 . . 67.2(8) ?
C49 C48 H48 . . 126.1 ?
C47 C48 H48 . . 126.1 ?
Fe3 C48 H48 . . 126.1 ?
C45 C49 C48 . . 107.2(13) ?
C45 C49 Fe3 . . 68.8(7) ?
C48 C49 Fe3 . . 69.2(8) ?
C45 C49 H49 . . 126.4 ?
C48 C49 H49 . . 126.4 ?
Fe3 C49 H49 . . 126.4 ?
C54 C50 C51 . . 107.1(11) ?
C54 C50 Fe3 . . 70.1(8) ?
C51 C50 Fe3 . . 70.0(8) ?
C54 C50 H50 . . 126.5 ?
C51 C50 H50 . . 126.5 ?
Fe3 C50 H50 . . 126.5 ?
C52 C51 C50 . . 108.9(13) ?
C52 C51 Fe3 . . 68.6(8) ?
C50 C51 Fe3 . . 70.6(8) ?
C52 C51 H51 . . 125.5 ?
C50 C51 H51 . . 125.5 ?
Fe3 C51 H51 . . 125.5 ?
C51 C52 C53 . . 108.2(12) ?
C51 C52 Fe3 . . 71.9(7) ?
C53 C52 Fe3 . . 71.1(7) ?
C51 C52 H52 . . 125.8 ?
C53 C52 H52 . . 125.8 ?
Fe3 C52 H52 . . 125.8 ?
C52 C53 C54 . . 107.4(13) ?
C52 C53 Fe3 . . 69.2(7) ?
C54 C53 Fe3 . . 70.6(6) ?
C52 C53 H53 . . 126.3 ?
C54 C53 H53 . . 126.3 ?
Fe3 C53 H53 . . 126.3 ?
C50 C54 C53 . . 108.4(13) ?
C50 C54 Fe3 . . 70.7(7) ?
C53 C54 Fe3 . . 69.3(7) ?
C50 C54 H54 . . 125.8 ?
C53 C54 H54 . . 125.8 ?
Fe3 C54 H54 . . 125.8 ?
C56 C55 C59 . . 106.6(11) ?
C56 C55 C13 . . 125.2(9) ?
C59 C55 C13 . . 128.2(11) ?
C56 C55 Fe4 . . 69.1(6) ?
C59 C55 Fe4 . . 67.9(7) ?
C13 C55 Fe4 . . 128.7(6) ?
C57 C56 C55 . . 112.9(14) ?
C57 C56 Fe4 . . 71.5(8) ?
C55 C56 Fe4 . . 70.6(7) ?
C57 C56 H56 . . 123.5 ?
C55 C56 H56 . . 123.5 ?
Fe4 C56 H56 . . 123.5 ?
C58 C57 C56 . . 104.9(14) ?
C58 C57 Fe4 . . 66.4(9) ?
C56 C57 Fe4 . . 68.5(7) ?
C58 C57 H57 . . 127.5 ?
C56 C57 H57 . . 127.5 ?
Fe4 C57 H57 . . 127.5 ?
C57 C58 C59 . . 109.9(13) ?
C57 C58 Fe4 . . 73.3(8) ?
C59 C58 Fe4 . . 69.1(8) ?
C57 C58 H58 . . 125.1 ?
C59 C58 H58 . . 125.1 ?
Fe4 C58 H58 . . 125.1 ?
C55 C59 C58 . . 105.7(15) ?
C55 C59 Fe4 . . 71.3(7) ?
C58 C59 Fe4 . . 67.3(9) ?
C55 C59 H59 . . 127.2 ?
C58 C59 H59 . . 127.2 ?
Fe4 C59 H59 . . 127.2 ?
C64 C60 C61 . . 108.0 ?
C64 C60 Fe4 . . 69.2(5) ?
C61 C60 Fe4 . . 68.3(5) ?
C64 C60 H60 . . 126.0 ?
C61 C60 H60 . . 126.0 ?
Fe4 C60 H60 . . 126.0 ?
C60 C61 C62 . . 108.0 ?
C60 C61 Fe4 . . 71.8(5) ?
C62 C61 Fe4 . . 67.5(4) ?
C60 C61 H61 . . 126.0 ?
C62 C61 H61 . . 126.0 ?
Fe4 C61 H61 . . 126.0 ?
C63 C62 C61 . . 108.0 ?
C63 C62 Fe4 . . 69.8(6) ?
C61 C62 Fe4 . . 71.6(5) ?
C63 C62 H62 . . 126.0 ?
C61 C62 H62 . . 126.0 ?
Fe4 C62 H62 . . 126.0 ?
C62 C63 C64 . . 108.0 ?
C62 C63 Fe4 . . 68.8(5) ?
C64 C63 Fe4 . . 72.1(4) ?
C62 C63 H63 . . 126.0 ?
C64 C63 H63 . . 126.0 ?
Fe4 C63 H63 . . 126.0 ?
C60 C64 C63 . . 108.0 ?
C60 C64 Fe4 . . 71.0(5) ?
C63 C64 Fe4 . . 67.4(4) ?
C60 C64 H64 . . 126.0 ?
C63 C64 H64 . . 126.0 ?
Fe4 C64 H64 . . 126.0 ?
C79 C75 C76 . . 108.0 ?
C79 C75 C21 . . 125.5(6) ?
C76 C75 C21 . . 126.4(6) ?
C79 C75 Fe6 . . 69.9(4) ?
C76 C75 Fe6 . . 69.0(3) ?
C21 C75 Fe6 . . 129.6(5) ?
C78 C79 C75 . . 108.0 ?
C78 C79 Fe6 . . 69.2(3) ?
C75 C79 Fe6 . . 69.3(3) ?
C78 C79 H79 . . 126.0 ?
C75 C79 H79 . . 126.0 ?
Fe6 C79 H79 . . 126.0 ?
C79 C78 C77 . . 108.0 ?
C79 C78 Fe6 . . 69.9(3) ?
C77 C78 Fe6 . . 69.0(4) ?
C79 C78 H78 . . 126.0 ?
C77 C78 H78 . . 126.0 ?
Fe6 C78 H78 . . 126.0 ?
C76 C77 C78 . . 108.0 ?
C76 C77 Fe6 . . 69.4(3) ?
C78 C77 Fe6 . . 69.9(4) ?
C76 C77 H77 . . 126.0 ?
C78 C77 H77 . . 126.0 ?
Fe6 C77 H77 . . 126.2 ?
C77 C76 C75 . . 108.0 ?
C77 C76 Fe6 . . 69.3(3) ?
C75 C76 Fe6 . . 70.0(3) ?
C77 C76 H76 . . 126.0 ?
C75 C76 H76 . . 126.0 ?
Fe6 C76 H76 . . 126.2 ?
C66 C65 C69 . . 108.0(7) ?
C66 C65 C20 . . 127.2(7) ?
C69 C65 C20 . . 124.8(7) ?
C66 C65 Fe5 . . 69.5(5) ?
C69 C65 Fe5 . . 68.7(5) ?
C20 C65 Fe5 . . 128.9(6) ?
C67 C66 C65 . . 108.2(7) ?
C67 C66 Fe5 . . 69.1(5) ?
C65 C66 Fe5 . . 70.2(5) ?
C67 C66 H66 . . 125.9 ?
C65 C66 H66 . . 125.9 ?
Fe5 C66 H66 . . 125.9 ?
C66 C67 C68 . . 107.4(8) ?
C66 C67 Fe5 . . 70.5(5) ?
C68 C67 Fe5 . . 69.4(5) ?
C66 C67 H67 . . 126.3 ?
C68 C67 H67 . . 126.3 ?
Fe5 C67 H67 . . 126.3 ?
C69 C68 C67 . . 108.1(7) ?
C69 C68 Fe5 . . 70.0(5) ?
C67 C68 Fe5 . . 68.9(5) ?
C69 C68 H68 . . 126.0 ?
C67 C68 H68 . . 126.0 ?
Fe5 C68 H68 . . 126.0 ?
C68 C69 C65 . . 108.3(8) ?
C68 C69 Fe5 . . 70.1(6) ?
C65 C69 Fe5 . . 70.4(5) ?
C68 C69 H69 . . 125.9 ?
C65 C69 H69 . . 125.9 ?
Fe5 C69 H69 . . 125.9 ?
C71 C70 C74 . . 106.6(10) ?
C71 C70 Fe5 . . 69.2(7) ?
C74 C70 Fe5 . . 69.1(6) ?
C71 C70 H70 . . 126.7 ?
C74 C70 H70 . . 126.7 ?
Fe5 C70 H70 . . 126.7 ?
C70 C71 C72 . . 105.7(10) ?
C70 C71 Fe5 . . 69.4(6) ?
C72 C71 Fe5 . . 69.0(6) ?
C70 C71 H71 . . 127.1 ?
C72 C71 H71 . . 127.1 ?
Fe5 C71 H71 . . 127.1 ?
C73 C72 C71 . . 110.1(10) ?
C73 C72 Fe5 . . 71.3(6) ?
C71 C72 Fe5 . . 68.9(6) ?
C73 C72 H72 . . 125.0 ?
C71 C72 H72 . . 125.0 ?
Fe5 C72 H72 . . 125.0 ?
C72 C73 C74 . . 107.9(9) ?
C72 C73 Fe5 . . 69.4(6) ?
C74 C73 Fe5 . . 69.0(5) ?
C72 C73 H73 . . 126.0 ?
C74 C73 H73 . . 126.0 ?
Fe5 C73 H73 . . 126.0 ?
C73 C74 C70 . . 109.7(10) ?
C73 C74 Fe5 . . 71.1(6) ?
C70 C74 Fe5 . . 69.3(6) ?
C73 C74 H74 . . 125.1 ?
C70 C74 H74 . . 125.1 ?
Fe5 C74 H74 . . 125.1 ?
C84 C80 C81 . . 112.1(15) ?
C84 C80 Fe6 . . 72.5(9) ?
C81 C80 Fe6 . . 69.3(9) ?
C84 C80 H80 . . 123.9 ?
C81 C80 H80 . . 123.9 ?
Fe6 C80 H80 . . 123.9 ?
C82 C81 C80 . . 107.7(14) ?
C82 C81 Fe6 . . 69.7(9) ?
C80 C81 Fe6 . . 69.9(8) ?
C82 C81 H81 . . 126.2 ?
C80 C81 H81 . . 126.2 ?
Fe6 C81 H81 . . 126.2 ?
C81 C82 C83 . . 107.0(14) ?
C81 C82 Fe6 . . 70.2(8) ?
C83 C82 Fe6 . . 68.9(7) ?
C81 C82 H82 . . 126.5 ?
C83 C82 H82 . . 126.5 ?
Fe6 C82 H82 . . 126.5 ?
C84 C83 C82 . . 105.1(13) ?
C84 C83 Fe6 . . 70.6(8) ?
C82 C83 Fe6 . . 67.7(9) ?
C84 C83 H83 . . 127.4 ?
C82 C83 H83 . . 127.4 ?
Fe6 C83 H83 . . 127.4 ?
C80 C84 C83 . . 108.0(15) ?
C80 C84 Fe6 . . 69.5(9) ?
C83 C84 Fe6 . . 68.1(8) ?
C80 C84 H84 . . 126.0 ?
C83 C84 H84 . . 126.0 ?
Fe6 C84 H84 . . 126.0 ?
C86 C85 O1 . . 127.9(8) ?
C86 C85 C90 . . 117.6(8) ?
O1 C85 C90 . . 114.5(8) ?
C85 C86 C87 . . 122.4(9) ?
C85 C86 H86 . . 118.8 ?
C87 C86 H86 . . 118.8 ?
C86 C87 C88 . . 121.7(9) ?
C86 C87 H87 . . 119.1 ?
C88 C87 H87 . . 119.1 ?
C89 C88 C87 . . 115.5(9) ?
C89 C88 C91 . . 124.5(9) ?
C87 C88 C91 . . 119.9(9) ?
C90 C89 C88 . . 121.6(9) ?
C90 C89 H89 . . 119.2 ?
C88 C89 H89 . . 119.2 ?
C89 C90 C85 . . 121.0(9) ?
C89 C90 H90 . . 119.5 ?
C85 C90 H90 . . 119.5 ?
C94 C91 C88 . . 111.0(10) ?
C94 C91 C93 . . 114.4(13) ?
C88 C91 C93 . . 109.9(9) ?
C94 C91 C92 . . 106.7(13) ?
C88 C91 C92 . . 108.6(10) ?
C93 C91 C92 . . 105.9(12) ?
C91 C92 H92A . . 109.5 ?
C91 C92 H92B . . 109.5 ?
H92A C92 H92B . . 109.5 ?
C91 C92 H92C . . 109.5 ?
H92A C92 H92C . . 109.5 ?
H92B C92 H92C . . 109.5 ?
C91 C93 H93A . . 109.5 ?
C91 C93 H93B . . 109.5 ?
H93A C93 H93B . . 109.5 ?
C91 C93 H93C . . 109.5 ?
H93A C93 H93C . . 109.5 ?
H93B C93 H93C . . 109.5 ?
C91 C94 H94A . . 109.5 ?
C91 C94 H94B . . 109.5 ?
H94A C94 H94B . . 109.5 ?
C91 C94 H94C . . 109.5 ?
H94A C94 H94C . . 109.5 ?
H94B C94 H94C . . 109.5 ?
C116 C95 C96 . . 116.4(14) ?
C116 C95 C99 . . 121.2(13) ?
C96 C95 C99 . . 108.0 ?
C97 C96 C95 . . 108.0 ?
C97 C96 C101 . . 116.4(11) ?
C95 C96 C101 . . 122.3(11) ?
C96 C97 C98 . . 108.0 ?
C96 C97 C133 . . 119.0(13) ?
C98 C97 C133 . . 122.6(13) ?
C126 C98 C99 . . 123.4(13) ?
C126 C98 C97 . . 117.7(13) ?
C99 C98 C97 . . 108.0 ?
C121 C99 C98 . . 120.2(14) ?
C121 C99 C95 . . 120.4(14) ?
C98 C99 C95 . . 108.0 ?
C101 C100 C104 . . 108.0 ?
C101 C100 C115 . . 116.1(13) ?
C104 C100 C115 . . 124.0(13) ?
C100 C101 C102 . . 108.0 ?
C100 C101 C96 . . 118.8(12) ?
C102 C101 C96 . . 121.2(12) ?
C134 C102 C101 . . 120.2(13) ?
C134 C102 C103 . . 119.6(14) ?
C101 C102 C103 . . 108.0 ?
C138 C103 C104 . . 119.9(13) ?
C138 C103 C102 . . 118.8(13) ?
C104 C103 C102 . . 108.0 ?
C103 C104 C100 . . 108.0 ?
C103 C104 C105 . . 126.1(13) ?
C100 C104 C105 . . 114.2(13) ?
C106 C105 C109 . . 108.0 ?
C106 C105 C104 . . 126.0(13) ?
C109 C105 C104 . . 112.4(13) ?
C107 C106 C105 . . 108.0 ?
C107 C106 C119 . . 121.3(13) ?
C105 C106 C119 . . 116.7(13) ?
C114 C107 C106 . . 118.9(15) ?
C114 C107 C108 . . 120.7(15) ?
C106 C107 C108 . . 108.0 ?
C141 C108 C107 . . 120.2(13) ?
C141 C108 C109 . . 121.7(13) ?
C107 C108 C109 . . 108.0 ?
C108 C109 C105 . . 108.0 ?
C108 C109 C137 . . 115.7(11) ?
C105 C109 C137 . . 124.3(12) ?
C118 C110 C114 . . 123.2(16) ?
C118 C110 C111 . . 116.4(16) ?
C114 C110 C111 . . 108.0 ?
C124 C111 C112 . . 123.8(16) ?
C124 C111 C110 . . 115.5(16) ?
C112 C111 C110 . . 108.0 ?
C150 C112 C111 . . 123.7(16) ?
C150 C112 C113 . . 115.8(16) ?
C111 C112 C113 . . 108.0 ?
C142 C113 C114 . . 116.5(16) ?
C142 C113 C112 . . 124.6(16) ?
C114 C113 C112 . . 108.0 ?
C107 C114 C113 . . 121.6(17) ?
C107 C114 C110 . . 120.6(16) ?
C113 C114 C110 . . 108.0 ?
C116 C115 C119 . . 108.0 ?
C116 C115 C100 . . 121.5(14) ?
C119 C115 C100 . . 117.0(14) ?
C95 C116 C115 . . 124.8(15) ?
C95 C116 C117 . . 116.9(15) ?
C115 C116 C117 . . 108.0 ?
C120 C117 C118 . . 122.6(17) ?
C120 C117 C116 . . 120.8(17) ?
C118 C117 C116 . . 108.0 ?
C110 C118 C117 . . 123.6(16) ?
C110 C118 C119 . . 117.2(16) ?
C117 C118 C119 . . 108.0 ?
C118 C119 C115 . . 108.0 ?
C118 C119 C106 . . 118.4(15) ?
C115 C119 C106 . . 121.8(15) ?
C117 C120 C121 . . 123.4(16) ?
C117 C120 C124 . . 114.2(17) ?
C121 C120 C124 . . 108.0 ?
C99 C121 C122 . . 122.8(15) ?
C99 C121 C120 . . 116.7(15) ?
C122 C121 C120 . . 108.0 ?
C123 C122 C121 . . 108.0 ?
C123 C122 C125 . . 122.9(14) ?
C121 C122 C125 . . 116.4(13) ?
C122 C123 C124 . . 108.0 ?
C122 C123 C151 . . 117.0(15) ?
C124 C123 C151 . . 123.3(14) ?
C111 C124 C120 . . 127.4(15) ?
C111 C124 C123 . . 112.4(15) ?
C120 C124 C123 . . 108.0 ?
C126 C125 C129 . . 108.0 ?
C126 C125 C122 . . 120.3(13) ?
C129 C125 C122 . . 118.4(13) ?
C98 C126 C127 . . 121.8(13) ?
C98 C126 C125 . . 116.9(13) ?
C127 C126 C125 . . 108.0 ?
C132 C127 C126 . . 117.8(14) ?
C132 C127 C128 . . 123.5(14) ?
C126 C127 C128 . . 108.0 ?
C147 C128 C129 . . 121.0(15) ?
C147 C128 C127 . . 121.7(14) ?
C129 C128 C127 . . 108.0 ?
C128 C129 C125 . . 108.0 ?
C128 C129 C152 . . 123.5(14) ?
C125 C129 C152 . . 117.4(14) ?
C139 C130 C131 . . 117.7(15) ?
C139 C130 C134 . . 122.9(15) ?
C131 C130 C134 . . 108.0 ?
C146 C131 C130 . . 116.2(14) ?
C146 C131 C132 . . 124.0(14) ?
C130 C131 C132 . . 108.0 ?
C127 C132 C133 . . 124.8(14) ?
C127 C132 C131 . . 114.4(14) ?
C133 C132 C131 . . 108.0 ?
C134 C133 C132 . . 108.0 ?
C134 C133 C97 . . 123.0(15) ?
C132 C133 C97 . . 115.0(14) ?
C102 C134 C133 . . 120.0(15) ?
C102 C134 C130 . . 119.9(15) ?
C133 C134 C130 . . 108.0 ?
C145 C135 C139 . . 119.4(17) ?
C145 C135 C136 . . 120.5(16) ?
C139 C135 C136 . . 108.0 ?
C140 C136 C137 . . 117.4(13) ?
C140 C136 C135 . . 122.3(13) ?
C137 C136 C135 . . 108.0 ?
C136 C137 C138 . . 108.0 ?
C136 C137 C109 . . 120.6(12) ?
C138 C137 C109 . . 118.4(12) ?
C103 C138 C139 . . 122.1(13) ?
C103 C138 C137 . . 118.9(13) ?
C139 C138 C137 . . 108.0 ?
C130 C139 C138 . . 116.6(15) ?
C130 C139 C135 . . 123.8(15) ?
C138 C139 C135 . . 108.0 ?
C136 C140 C144 . . 116.7(12) ?
C136 C140 C141 . . 124.4(12) ?
C144 C140 C141 . . 108.0 ?
C108 C141 C142 . . 119.8(12) ?
C108 C141 C140 . . 120.1(12) ?
C142 C141 C140 . . 108.0 ?
C113 C142 C141 . . 121.0(13) ?
C113 C142 C143 . . 118.1(13) ?
C141 C142 C143 . . 108.0 ?
C142 C143 C144 . . 108.0 ?
C142 C143 C154 . . 117.7(11) ?
C144 C143 C154 . . 122.5(11) ?
C149 C144 C140 . . 121.3(12) ?
C149 C144 C143 . . 119.6(12) ?
C140 C144 C143 . . 108.0 ?
C135 C145 C146 . . 121.0(16) ?
C135 C145 C149 . . 121.9(16) ?
C146 C145 C149 . . 108.0 ?
C131 C146 C147 . . 119.5(14) ?
C131 C146 C145 . . 121.9(14) ?
C147 C146 C145 . . 108.0 ?
C128 C147 C146 . . 116.8(15) ?
C128 C147 C148 . . 120.7(16) ?
C146 C147 C148 . . 108.0 ?
C149 C148 C147 . . 108.0 ?
C149 C148 C153 . . 119.7(13) ?
C147 C148 C153 . . 117.5(13) ?
C144 C149 C145 . . 117.1(13) ?
C144 C149 C148 . . 121.8(14) ?
C145 C149 C148 . . 108.0 ?
C112 C150 C151 . . 116.9(14) ?
C112 C150 C154 . . 124.3(14) ?
C151 C150 C154 . . 108.0 ?
C152 C151 C150 . . 108.0 ?
C152 C151 C123 . . 120.5(13) ?
C150 C151 C123 . . 119.7(13) ?
C153 C152 C151 . . 108.0 ?
C153 C152 C129 . . 114.4(13) ?
C151 C152 C129 . . 123.4(13) ?
C152 C153 C154 . . 108.0 ?
C152 C153 C148 . . 122.7(12) ?
C154 C153 C148 . . 116.6(12) ?
C153 C154 C150 . . 108.0 ?
C153 C154 C143 . . 119.7(12) ?
C150 C154 C143 . . 119.5(11) ?
C156 C155 C160 . . 120.0 ?
C157 C156 C155 . . 120.0 ?
C156 C157 C158 . . 120.0 ?
C159 C158 C157 . . 120.0 ?
C158 C159 C160 . . 120.0 ?
C159 C160 C155 . . 120.0 ?
C159 C160 C161 . . 116.0(19) ?
C155 C160 C161 . . 123.9(19) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C85 O1 B1 N3 . . . . 171.3(5) ?
C85 O1 B1 N1 . . . . -70.0(9) ?
C85 O1 B1 N5 . . . . 54.4(9) ?
C16 N3 B1 O1 . . . . -92.9(7) ?
C9 N3 B1 O1 . . . . 97.1(7) ?
C16 N3 B1 N1 . . . . 138.9(6) ?
C9 N3 B1 N1 . . . . -31.0(9) ?
C16 N3 B1 N5 . . . . 33.2(9) ?
C9 N3 B1 N5 . . . . -136.7(6) ?
C1 N1 B1 O1 . . . . 105.3(8) ?
C8 N1 B1 O1 . . . . -91.4(9) ?
C1 N1 B1 N3 . . . . -132.6(7) ?
C8 N1 B1 N3 . . . . 30.6(8) ?
C1 N1 B1 N5 . . . . -26.5(9) ?
C8 N1 B1 N5 . . . . 136.8(6) ?
C17 N5 B1 O1 . . . . 90.5(9) ?
C24 N5 B1 O1 . . . . -105.6(8) ?
C17 N5 B1 N3 . . . . -30.2(8) ?
C24 N5 B1 N3 . . . . 133.7(7) ?
C17 N5 B1 N1 . . . . -136.8(6) ?
C24 N5 B1 N1 . . . . 27.0(9) ?
C24 N6 C1 N1 . . . . 10.0(11) ?
C24 N6 C1 C2 . . . . -152.0(7) ?
C8 N1 C1 N6 . . . . -154.3(7) ?
B1 N1 C1 N6 . . . . 10.9(11) ?
C8 N1 C1 C2 . . . . 11.4(8) ?
B1 N1 C1 C2 . . . . 176.6(6) ?
N6 C1 C2 C7 . . . . 157.8(7) ?
N1 C1 C2 C7 . . . . -6.5(8) ?
N6 C1 C2 C3 . . . . -12.3(14) ?
N1 C1 C2 C3 . . . . -176.7(8) ?
C7 C2 C3 C4 . . . . 0.7(11) ?
C1 C2 C3 C4 . . . . 170.0(8) ?
C2 C3 C4 C5 . . . . 0.6(11) ?
C2 C3 C4 C25 . . . . -177.9(7) ?
C3 C4 C5 C6 . . . . -1.0(11) ?
C25 C4 C5 C6 . . . . 177.4(7) ?
C3 C4 C5 C35 . . . . 177.5(7) ?
C25 C4 C5 C35 . . . . -4.0(12) ?
C4 C5 C6 C7 . . . . 0.1(11) ?
C35 C5 C6 C7 . . . . -178.6(7) ?
C3 C2 C7 C6 . . . . -1.7(11) ?
C1 C2 C7 C6 . . . . -173.4(7) ?
C3 C2 C7 C8 . . . . 171.1(6) ?
C1 C2 C7 C8 . . . . -0.5(8) ?
C5 C6 C7 C2 . . . . 1.4(11) ?
C5 C6 C7 C8 . . . . -169.2(7) ?
C9 N2 C8 N1 . . . . -9.5(9) ?
C9 N2 C8 C7 . . . . 150.6(7) ?
C1 N1 C8 N2 . . . . 152.2(6) ?
B1 N1 C8 N2 . . . . -13.2(10) ?
C1 N1 C8 C7 . . . . -11.9(8) ?
B1 N1 C8 C7 . . . . -177.3(6) ?
C2 C7 C8 N2 . . . . -154.7(7) ?
C6 C7 C8 N2 . . . . 16.8(13) ?
C2 C7 C8 N1 . . . . 7.4(8) ?
C6 C7 C8 N1 . . . . 178.9(8) ?
C8 N2 C9 N3 . . . . 9.1(10) ?
C8 N2 C9 C10 . . . . -155.3(7) ?
C16 N3 C9 N2 . . . . -156.6(6) ?
B1 N3 C9 N2 . . . . 14.3(10) ?
C16 N3 C9 C10 . . . . 11.1(8) ?
B1 N3 C9 C10 . . . . -178.0(6) ?
N2 C9 C10 C11 . . . . -13.1(13) ?
N3 C9 C10 C11 . . . . -179.6(8) ?
N2 C9 C10 C15 . . . . 160.7(7) ?
N3 C9 C10 C15 . . . . -5.9(7) ?
C15 C10 C11 C12 . . . . 3.5(11) ?
C9 C10 C11 C12 . . . . 176.6(7) ?
C10 C11 C12 C13 . . . . -1.2(11) ?
C10 C11 C12 C45 . . . . 176.6(7) ?
C11 C12 C13 C14 . . . . -3.5(11) ?
C45 C12 C13 C14 . . . . 178.6(8) ?
C11 C12 C13 C55 . . . . 173.6(8) ?
C45 C12 C13 C55 . . . . -4.2(12) ?
C12 C13 C14 C15 . . . . 5.9(11) ?
C55 C13 C14 C15 . . . . -171.4(8) ?
C13 C14 C15 C10 . . . . -3.7(11) ?
C13 C14 C15 C16 . . . . -177.3(7) ?
C11 C10 C15 C14 . . . . -1.1(10) ?
C9 C10 C15 C14 . . . . -175.8(6) ?
C11 C10 C15 C16 . . . . 173.9(6) ?
C9 C10 C15 C16 . . . . -0.7(7) ?
C17 N4 C16 N3 . . . . -6.3(9) ?
C17 N4 C16 C15 . . . . 154.1(7) ?
C9 N3 C16 N4 . . . . 152.6(6) ?
B1 N3 C16 N4 . . . . -18.2(10) ?
C9 N3 C16 C15 . . . . -11.6(8) ?
B1 N3 C16 C15 . . . . 177.6(6) ?
C14 C15 C16 N4 . . . . 18.3(13) ?
C10 C15 C16 N4 . . . . -155.9(7) ?
C14 C15 C16 N3 . . . . -178.7(8) ?
C10 C15 C16 N3 . . . . 7.1(7) ?
C16 N4 C17 N5 . . . . 9.1(9) ?
C16 N4 C17 C18 . . . . -150.9(7) ?
C24 N5 C17 N4 . . . . -153.8(6) ?
B1 N5 C17 N4 . . . . 12.1(10) ?
C24 N5 C17 C18 . . . . 9.8(7) ?
B1 N5 C17 C18 . . . . 175.7(6) ?
N4 C17 C18 C23 . . . . 157.5(7) ?
N5 C17 C18 C23 . . . . -4.9(7) ?
N4 C17 C18 C19 . . . . -13.1(12) ?
N5 C17 C18 C19 . . . . -175.5(7) ?
C23 C18 C19 C20 . . . . -0.8(11) ?
C17 C18 C19 C20 . . . . 168.8(7) ?
C18 C19 C20 C21 . . . . 1.9(11) ?
C18 C19 C20 C65 . . . . 179.3(7) ?
C19 C20 C21 C22 . . . . -1.4(12) ?
C65 C20 C21 C22 . . . . -178.8(8) ?
C19 C20 C21 C75 . . . . 172.7(7) ?
C65 C20 C21 C75 . . . . -4.7(12) ?
C20 C21 C22 C23 . . . . -0.3(13) ?
C75 C21 C22 C23 . . . . -174.7(7) ?
C21 C22 C23 C18 . . . . 1.4(12) ?
C21 C22 C23 C24 . . . . -167.6(8) ?
C19 C18 C23 C22 . . . . -0.9(11) ?
C17 C18 C23 C22 . . . . -173.0(7) ?
C19 C18 C23 C24 . . . . 170.6(6) ?
C17 C18 C23 C24 . . . . -1.5(8) ?
C1 N6 C24 N5 . . . . -9.5(10) ?
C1 N6 C24 C23 . . . . 151.2(8) ?
C17 N5 C24 N6 . . . . 153.7(7) ?
B1 N5 C24 N6 . . . . -11.9(11) ?
C17 N5 C24 C23 . . . . -10.8(8) ?
B1 N5 C24 C23 . . . . -176.4(6) ?
C22 C23 C24 N6 . . . . 14.5(14) ?
C18 C23 C24 N6 . . . . -155.5(7) ?
C22 C23 C24 N5 . . . . 177.3(8) ?
C18 C23 C24 N5 . . . . 7.3(8) ?
C3 C4 C25 C29 . . . . -161.6(9) ?
C5 C4 C25 C29 . . . . 19.9(14) ?
C3 C4 C25 C26 . . . . 11.7(13) ?
C5 C4 C25 C26 . . . . -166.8(9) ?
C3 C4 C25 Fe1 . . . . -72.8(9) ?
C5 C4 C25 Fe1 . . . . 108.7(8) ?
C29 C25 C26 C27 . . . . 0.0(13) ?
C4 C25 C26 C27 . . . . -174.7(10) ?
Fe1 C25 C26 C27 . . . . -59.6(9) ?
C29 C25 C26 Fe1 . . . . 59.6(6) ?
C4 C25 C26 Fe1 . . . . -115.1(8) ?
C25 C26 C27 C28 . . . . -1.3(14) ?
Fe1 C26 C27 C28 . . . . -60.1(8) ?
C25 C26 C27 Fe1 . . . . 58.8(8) ?
C26 C27 C28 C29 . . . . 2.1(14) ?
Fe1 C27 C28 C29 . . . . -57.7(7) ?
C26 C27 C28 Fe1 . . . . 59.9(9) ?
C27 C28 C29 C25 . . . . -2.2(12) ?
Fe1 C28 C29 C25 . . . . -60.0(6) ?
C27 C28 C29 Fe1 . . . . 57.8(8) ?
C26 C25 C29 C28 . . . . 1.3(11) ?
C4 C25 C29 C28 . . . . 175.6(9) ?
Fe1 C25 C29 C28 . . . . 60.7(7) ?
C26 C25 C29 Fe1 . . . . -59.4(7) ?
C4 C25 C29 Fe1 . . . . 114.9(9) ?
C34 C30 C31 C32 . . . . -6.5(19) ?
Fe1 C30 C31 C32 . . . . 56.0(13) ?
C34 C30 C31 Fe1 . . . . -62.5(9) ?
C30 C31 C32 C33 . . . . 4.(2) ?
Fe1 C31 C32 C33 . . . . 61.4(11) ?
C30 C31 C32 Fe1 . . . . -57.2(13) ?
C31 C32 C33 C34 . . . . 0.4(17) ?
Fe1 C32 C33 C34 . . . . 60.4(9) ?
C31 C32 C33 Fe1 . . . . -60.0(10) ?
C32 C33 C34 C30 . . . . -4.0(15) ?
Fe1 C33 C34 C30 . . . . 56.6(9) ?
C32 C33 C34 Fe1 . . . . -60.6(11) ?
C31 C30 C34 C33 . . . . 6.4(16) ?
Fe1 C30 C34 C33 . . . . -57.6(9) ?
C31 C30 C34 Fe1 . . . . 64.0(11) ?
C6 C5 C35 C39 . . . . -115.1(9) ?
C4 C5 C35 C39 . . . . 66.3(11) ?
C6 C5 C35 C36 . . . . 73.5(10) ?
C4 C5 C35 C36 . . . . -105.1(9) ?
C6 C5 C35 Fe2 . . . . -18.7(11) ?
C4 C5 C35 Fe2 . . . . 162.6(6) ?
C39 C35 C36 C37 . . . . -0.4(9) ?
C5 C35 C36 C37 . . . . 172.4(7) ?
Fe2 C35 C36 C37 . . . . -59.6(6) ?
C39 C35 C36 Fe2 . . . . 59.2(6) ?
C5 C35 C36 Fe2 . . . . -128.0(8) ?
C35 C36 C37 C38 . . . . 1.2(10) ?
Fe2 C36 C37 C38 . . . . -58.4(6) ?
C35 C36 C37 Fe2 . . . . 59.6(6) ?
C36 C37 C38 C39 . . . . -1.6(10) ?
Fe2 C37 C38 C39 . . . . -60.3(6) ?
C36 C37 C38 Fe2 . . . . 58.8(6) ?
C36 C35 C39 C38 . . . . -0.6(9) ?
C5 C35 C39 C38 . . . . -173.1(8) ?
Fe2 C35 C39 C38 . . . . 58.4(6) ?
C36 C35 C39 Fe2 . . . . -58.9(6) ?
C5 C35 C39 Fe2 . . . . 128.6(8) ?
C37 C38 C39 C35 . . . . 1.3(10) ?
Fe2 C38 C39 C35 . . . . -59.3(6) ?
C37 C38 C39 Fe2 . . . . 60.6(6) ?
C44 C40 C41 C42 . . . . 0.7(11) ?
Fe2 C40 C41 C42 . . . . 59.9(7) ?
C44 C40 C41 Fe2 . . . . -59.2(6) ?
C40 C41 C42 C43 . . . . -1.2(13) ?
Fe2 C41 C42 C43 . . . . 59.1(8) ?
C40 C41 C42 Fe2 . . . . -60.2(7) ?
C41 C42 C43 C44 . . . . 1.2(13) ?
Fe2 C42 C43 C44 . . . . 59.7(7) ?
C41 C42 C43 Fe2 . . . . -58.5(8) ?
C42 C43 C44 C40 . . . . -0.7(12) ?
Fe2 C43 C44 C40 . . . . 60.0(7) ?
C42 C43 C44 Fe2 . . . . -60.7(8) ?
C41 C40 C44 C43 . . . . 0.0(11) ?
Fe2 C40 C44 C43 . . . . -59.5(7) ?
C41 C40 C44 Fe2 . . . . 59.5(7) ?
C11 C12 C45 C49 . . . . -122.4(12) ?
C13 C12 C45 C49 . . . . 55.5(14) ?
C11 C12 C45 C46 . . . . 64.0(12) ?
C13 C12 C45 C46 . . . . -118.1(11) ?
C11 C12 C45 Fe3 . . . . -24.6(13) ?
C13 C12 C45 Fe3 . . . . 153.2(8) ?
C49 C45 C46 C47 . . . . 0.5(14) ?
C12 C45 C46 C47 . . . . 175.1(10) ?
Fe3 C45 C46 C47 . . . . -58.7(9) ?
C49 C45 C46 Fe3 . . . . 59.2(8) ?
C12 C45 C46 Fe3 . . . . -126.2(9) ?
C45 C46 C47 C48 . . . . -1.5(14) ?
Fe3 C46 C47 C48 . . . . -60.1(9) ?
C45 C46 C47 Fe3 . . . . 58.6(8) ?
C46 C47 C48 C49 . . . . 2.0(15) ?
Fe3 C47 C48 C49 . . . . -58.4(9) ?
C46 C47 C48 Fe3 . . . . 60.4(9) ?
C46 C45 C49 C48 . . . . 0.8(14) ?
C12 C45 C49 C48 . . . . -173.4(10) ?
Fe3 C45 C49 C48 . . . . 58.7(9) ?
C46 C45 C49 Fe3 . . . . -57.8(8) ?
C12 C45 C49 Fe3 . . . . 127.9(10) ?
C47 C48 C49 C45 . . . . -1.7(14) ?
Fe3 C48 C49 C45 . . . . -58.4(8) ?
C47 C48 C49 Fe3 . . . . 56.7(9) ?
C54 C50 C51 C52 . . . . -2.6(15) ?
Fe3 C50 C51 C52 . . . . 58.0(10) ?
C54 C50 C51 Fe3 . . . . -60.6(10) ?
C50 C51 C52 C53 . . . . 2.9(16) ?
Fe3 C51 C52 C53 . . . . 62.2(10) ?
C50 C51 C52 Fe3 . . . . -59.2(9) ?
C51 C52 C53 C54 . . . . -2.1(16) ?
Fe3 C52 C53 C54 . . . . 60.6(10) ?
C51 C52 C53 Fe3 . . . . -62.7(9) ?
C51 C50 C54 C53 . . . . 1.3(16) ?
Fe3 C50 C54 C53 . . . . -59.3(10) ?
C51 C50 C54 Fe3 . . . . 60.6(9) ?
C52 C53 C54 C50 . . . . 0.5(17) ?
Fe3 C53 C54 C50 . . . . 60.2(10) ?
C52 C53 C54 Fe3 . . . . -59.7(10) ?
C14 C13 C55 C56 . . . . 40.5(13) ?
C12 C13 C55 C56 . . . . -136.6(10) ?
C14 C13 C55 C59 . . . . -140.7(11) ?
C12 C13 C55 C59 . . . . 42.2(15) ?
C14 C13 C55 Fe4 . . . . -49.7(12) ?
C12 C13 C55 Fe4 . . . . 133.1(8) ?
C59 C55 C56 C57 . . . . -1.4(13) ?
C13 C55 C56 C57 . . . . 177.6(9) ?
Fe4 C55 C56 C57 . . . . -59.1(8) ?
C59 C55 C56 Fe4 . . . . 57.7(8) ?
C13 C55 C56 Fe4 . . . . -123.3(9) ?
C55 C56 C57 C58 . . . . 1.9(15) ?
Fe4 C56 C57 C58 . . . . -56.6(10) ?
C55 C56 C57 Fe4 . . . . 58.6(8) ?
C56 C57 C58 C59 . . . . -1.7(17) ?
Fe4 C57 C58 C59 . . . . -59.7(11) ?
C56 C57 C58 Fe4 . . . . 58.0(9) ?
C56 C55 C59 C58 . . . . 0.3(14) ?
C13 C55 C59 C58 . . . . -178.7(11) ?
Fe4 C55 C59 C58 . . . . 58.7(10) ?
C56 C55 C59 Fe4 . . . . -58.4(8) ?
C13 C55 C59 Fe4 . . . . 122.6(10) ?
C57 C58 C59 C55 . . . . 0.9(17) ?
Fe4 C58 C59 C55 . . . . -61.4(9) ?
C57 C58 C59 Fe4 . . . . 62.3(11) ?
C64 C60 C61 C62 . . . . 0 ?
Fe4 C60 C61 C62 . . . . 57.9(5) ?
C64 C60 C61 Fe4 . . . . -57.9(5) ?
C60 C61 C62 C63 . . . . 0 ?
Fe4 C61 C62 C63 . . . . 60.6(5) ?
C60 C61 C62 Fe4 . . . . -60.6(5) ?
C61 C62 C63 C64 . . . . 0 ?
Fe4 C62 C63 C64 . . . . 61.7(4) ?
C61 C62 C63 Fe4 . . . . -61.7(4) ?
C61 C60 C64 C63 . . . . 0 ?
Fe4 C60 C64 C63 . . . . -57.3(4) ?
C61 C60 C64 Fe4 . . . . 57.3(4) ?
C62 C63 C64 C60 . . . . 0 ?
Fe4 C63 C64 C60 . . . . 59.6(5) ?
C62 C63 C64 Fe4 . . . . -59.6(5) ?
C22 C21 C75 C79 . . . . -116.4(9) ?
C20 C21 C75 C79 . . . . 69.4(10) ?
C22 C21 C75 C76 . . . . 67.7(10) ?
C20 C21 C75 C76 . . . . -106.5(9) ?
C22 C21 C75 Fe6 . . . . -24.0(12) ?
C20 C21 C75 Fe6 . . . . 161.7(6) ?
C76 C75 C79 C78 . . . . 0 ?
C21 C75 C79 C78 . . . . -176.5(8) ?
Fe6 C75 C79 C78 . . . . 58.6(3) ?
C76 C75 C79 Fe6 . . . . -58.6(3) ?
C21 C75 C79 Fe6 . . . . 124.9(7) ?
C75 C79 C78 C77 . . . . 0 ?
Fe6 C79 C78 C77 . . . . 58.6(4) ?
C75 C79 C78 Fe6 . . . . -58.6(4) ?
C79 C78 C77 C76 . . . . 0 ?
Fe6 C78 C77 C76 . . . . 59.2(3) ?
C79 C78 C77 Fe6 . . . . -59.2(3) ?
C78 C77 C76 C75 . . . . 0 ?
Fe6 C77 C76 C75 . . . . 59.5(3) ?
C78 C77 C76 Fe6 . . . . -59.5(3) ?
C79 C75 C76 C77 . . . . 0 ?
C21 C75 C76 C77 . . . . 176.5(9) ?
Fe6 C75 C76 C77 . . . . -59.1(3) ?
C79 C75 C76 Fe6 . . . . 59.1(3) ?
C21 C75 C76 Fe6 . . . . -124.4(7) ?
C19 C20 C65 C66 . . . . 111.0(10) ?
C21 C20 C65 C66 . . . . -71.6(12) ?
C19 C20 C65 C69 . . . . -71.4(11) ?
C21 C20 C65 C69 . . . . 106.0(9) ?
C19 C20 C65 Fe5 . . . . 18.2(11) ?
C21 C20 C65 Fe5 . . . . -164.4(6) ?
C69 C65 C66 C67 . . . . -0.7(10) ?
C20 C65 C66 C67 . . . . 177.3(8) ?
Fe5 C65 C66 C67 . . . . -58.8(7) ?
C69 C65 C66 Fe5 . . . . 58.1(6) ?
C20 C65 C66 Fe5 . . . . -124.0(8) ?
C65 C66 C67 C68 . . . . -0.4(11) ?
Fe5 C66 C67 C68 . . . . -59.9(7) ?
C65 C66 C67 Fe5 . . . . 59.5(6) ?
C66 C67 C68 C69 . . . . 1.4(11) ?
Fe5 C67 C68 C69 . . . . -59.2(6) ?
C66 C67 C68 Fe5 . . . . 60.6(7) ?
C67 C68 C69 C65 . . . . -1.9(11) ?
Fe5 C68 C69 C65 . . . . -60.4(6) ?
C67 C68 C69 Fe5 . . . . 58.5(7) ?
C66 C65 C69 C68 . . . . 1.6(10) ?
C20 C65 C69 C68 . . . . -176.4(8) ?
Fe5 C65 C69 C68 . . . . 60.2(6) ?
C66 C65 C69 Fe5 . . . . -58.5(6) ?
C20 C65 C69 Fe5 . . . . 123.4(8) ?
C74 C70 C71 C72 . . . . 0.6(12) ?
Fe5 C70 C71 C72 . . . . 59.8(8) ?
C74 C70 C71 Fe5 . . . . -59.3(7) ?
C70 C71 C72 C73 . . . . -0.6(13) ?
Fe5 C71 C72 C73 . . . . 59.5(8) ?
C70 C71 C72 Fe5 . . . . -60.1(8) ?
C71 C72 C73 C74 . . . . 0.3(13) ?
Fe5 C72 C73 C74 . . . . 58.4(7) ?
C71 C72 C73 Fe5 . . . . -58.1(8) ?
C72 C73 C74 C70 . . . . 0.1(12) ?
Fe5 C73 C74 C70 . . . . 58.7(7) ?
C72 C73 C74 Fe5 . . . . -58.7(8) ?
C71 C70 C74 C73 . . . . -0.4(12) ?
Fe5 C70 C74 C73 . . . . -59.8(7) ?
C71 C70 C74 Fe5 . . . . 59.4(8) ?
C84 C80 C81 C82 . . . . -0.2(19) ?
Fe6 C80 C81 C82 . . . . 59.7(13) ?
C84 C80 C81 Fe6 . . . . -60.0(11) ?
C80 C81 C82 C83 . . . . 0.(2) ?
Fe6 C81 C82 C83 . . . . 59.4(12) ?
C80 C81 C82 Fe6 . . . . -59.9(11) ?
C81 C82 C83 C84 . . . . 1.0(19) ?
Fe6 C82 C83 C84 . . . . 61.1(10) ?
C81 C82 C83 Fe6 . . . . -60.2(13) ?
C81 C80 C84 C83 . . . . 0.8(16) ?
Fe6 C80 C84 C83 . . . . -57.3(9) ?
C81 C80 C84 Fe6 . . . . 58.1(11) ?
C82 C83 C84 C80 . . . . -1.1(17) ?
Fe6 C83 C84 C80 . . . . 58.2(10) ?
C82 C83 C84 Fe6 . . . . -59.2(11) ?
B1 O1 C85 C86 . . . . 17.2(11) ?
B1 O1 C85 C90 . . . . -160.9(8) ?
O1 C85 C86 C87 . . . . 178.2(7) ?
C90 C85 C86 C87 . . . . -3.8(13) ?
C85 C86 C87 C88 . . . . 1.3(14) ?
C86 C87 C88 C89 . . . . 2.2(15) ?
C86 C87 C88 C91 . . . . -179.7(9) ?
C87 C88 C89 C90 . . . . -3.2(16) ?
C91 C88 C89 C90 . . . . 178.9(11) ?
C88 C89 C90 C85 . . . . 0.7(18) ?
C86 C85 C90 C89 . . . . 2.8(15) ?
O1 C85 C90 C89 . . . . -178.9(9) ?
C89 C88 C91 C94 . . . . 4.2(18) ?
C87 C88 C91 C94 . . . . -173.7(13) ?
C89 C88 C91 C93 . . . . -123.3(13) ?
C87 C88 C91 C93 . . . . 58.8(15) ?
C89 C88 C91 C92 . . . . 121.2(14) ?
C87 C88 C91 C92 . . . . -56.7(15) ?
C116 C95 C96 C97 . . . . 140.3(16) ?
C99 C95 C96 C97 . . . . 0 ?
C116 C95 C96 C101 . . . . 1.0(17) ?
C99 C95 C96 C101 . . . . -139.3(13) ?
C95 C96 C97 C98 . . . . 0 ?
C101 C96 C97 C98 . . . . 142.0(12) ?
C95 C96 C97 C133 . . . . -145.9(15) ?
C101 C96 C97 C133 . . . . -3.9(16) ?
C96 C97 C98 C126 . . . . -145.6(15) ?
C133 C97 C98 C126 . . . . -1.2(17) ?
C96 C97 C98 C99 . . . . 0 ?
C133 C97 C98 C99 . . . . 144.4(16) ?
C126 C98 C99 C121 . . . . -0.4(19) ?
C97 C98 C99 C121 . . . . -143.6(16) ?
C126 C98 C99 C95 . . . . 143.2(16) ?
C97 C98 C99 C95 . . . . 0 ?
C116 C95 C99 C121 . . . . 5.5(19) ?
C96 C95 C99 C121 . . . . 143.5(16) ?
C116 C95 C99 C98 . . . . -138.0(16) ?
C96 C95 C99 C98 . . . . 0 ?
C104 C100 C101 C102 . . . . 0 ?
C115 C100 C101 C102 . . . . -144.6(14) ?
C104 C100 C101 C96 . . . . 143.1(13) ?
C115 C100 C101 C96 . . . . -1.5(16) ?
C97 C96 C101 C100 . . . . -137.1(11) ?
C95 C96 C101 C100 . . . . -0.9(16) ?
C97 C96 C101 C102 . . . . 1.0(15) ?
C95 C96 C101 C102 . . . . 137.2(12) ?
C100 C101 C102 C134 . . . . 142.2(16) ?
C96 C101 C102 C134 . . . . 0.2(16) ?
C100 C101 C102 C103 . . . . 0 ?
C96 C101 C102 C103 . . . . -142.0(13) ?
C134 C102 C103 C138 . . . . -1.6(17) ?
C101 C102 C103 C138 . . . . 140.9(14) ?
C134 C102 C103 C104 . . . . -142.5(16) ?
C101 C102 C103 C104 . . . . 0 ?
C138 C103 C104 C100 . . . . -140.4(14) ?
C102 C103 C104 C100 . . . . 0 ?
C138 C103 C104 C105 . . . . 0.0(19) ?
C102 C103 C104 C105 . . . . 140.4(17) ?
C101 C100 C104 C103 . . . . 0 ?
C115 C100 C104 C103 . . . . 141.1(16) ?
C101 C100 C104 C105 . . . . -145.6(15) ?
C115 C100 C104 C105 . . . . -4.5(16) ?
C103 C104 C105 C106 . . . . -132.7(14) ?
C100 C104 C105 C106 . . . . 5.7(17) ?
C103 C104 C105 C109 . . . . 2.9(18) ?
C100 C104 C105 C109 . . . . 141.2(11) ?
C109 C105 C106 C107 . . . . 0 ?
C104 C105 C106 C107 . . . . 137.1(17) ?
C109 C105 C106 C119 . . . . -140.8(17) ?
C104 C105 C106 C119 . . . . -3.7(18) ?
C105 C106 C107 C114 . . . . -142.4(17) ?
C119 C106 C107 C114 . . . . -4.(2) ?
C105 C106 C107 C108 . . . . 0 ?
C119 C106 C107 C108 . . . . 138.6(17) ?
C114 C107 C108 C141 . . . . -4.3(19) ?
C106 C107 C108 C141 . . . . -146.0(17) ?
C114 C107 C108 C109 . . . . 141.6(17) ?
C106 C107 C108 C109 . . . . 0 ?
C141 C108 C109 C105 . . . . 145.3(17) ?
C107 C108 C109 C105 . . . . 0 ?
C141 C108 C109 C137 . . . . 0.9(17) ?
C107 C108 C109 C137 . . . . -144.5(14) ?
C106 C105 C109 C108 . . . . 0 ?
C104 C105 C109 C108 . . . . -143.5(15) ?
C106 C105 C109 C137 . . . . 140.7(15) ?
C104 C105 C109 C137 . . . . -2.8(17) ?
C118 C110 C111 C124 . . . . 0.1(19) ?
C114 C110 C111 C124 . . . . -143.4(17) ?
C118 C110 C111 C112 . . . . 143.5(18) ?
C114 C110 C111 C112 . . . . 0 ?
C124 C111 C112 C150 . . . . -1.(2) ?
C110 C111 C112 C150 . . . . -140.(2) ?
C124 C111 C112 C113 . . . . 139.6(18) ?
C110 C111 C112 C113 . . . . 0 ?
C150 C112 C113 C142 . . . . 1.(2) ?
C111 C112 C113 C142 . . . . -142.6(19) ?
C150 C112 C113 C114 . . . . 143.7(18) ?
C111 C112 C113 C114 . . . . 0 ?
C106 C107 C114 C113 . . . . 141.1(14) ?
C108 C107 C114 C113 . . . . 3.(2) ?
C106 C107 C114 C110 . . . . -1.(2) ?
C108 C107 C114 C110 . . . . -138.3(14) ?
C142 C113 C114 C107 . . . . 0.(2) ?
C112 C113 C114 C107 . . . . -146.0(19) ?
C142 C113 C114 C110 . . . . 146.0(17) ?
C112 C113 C114 C110 . . . . 0 ?
C118 C110 C114 C107 . . . . 6.(2) ?
C111 C110 C114 C107 . . . . 146.4(19) ?
C118 C110 C114 C113 . . . . -140.5(19) ?
C111 C110 C114 C113 . . . . 0 ?
C101 C100 C115 C116 . . . . 3.9(18) ?
C104 C100 C115 C116 . . . . -134.4(14) ?
C101 C100 C115 C119 . . . . 139.9(12) ?
C104 C100 C115 C119 . . . . 1.6(18) ?
C96 C95 C116 C115 . . . . 2.(2) ?
C99 C95 C116 C115 . . . . 136.3(14) ?
C96 C95 C116 C117 . . . . -139.2(12) ?
C99 C95 C116 C117 . . . . -4.5(18) ?
C119 C115 C116 C95 . . . . -143.6(19) ?
C100 C115 C116 C95 . . . . -4.(2) ?
C119 C115 C116 C117 . . . . 0 ?
C100 C115 C116 C117 . . . . 139.4(17) ?
C95 C116 C117 C120 . . . . -2.(2) ?
C115 C116 C117 C120 . . . . -149.(2) ?
C95 C116 C117 C118 . . . . 146.8(17) ?
C115 C116 C117 C118 . . . . 0 ?
C114 C110 C118 C117 . . . . 133.2(16) ?
C111 C110 C118 C117 . . . . -4.(2) ?
C114 C110 C118 C119 . . . . -6.(2) ?
C111 C110 C118 C119 . . . . -143.5(14) ?
C120 C117 C118 C110 . . . . 6.(2) ?
C116 C117 C118 C110 . . . . -142.3(19) ?
C120 C117 C118 C119 . . . . 148.(2) ?
C116 C117 C118 C119 . . . . 0 ?
C110 C118 C119 C115 . . . . 145.1(18) ?
C117 C118 C119 C115 . . . . 0 ?
C110 C118 C119 C106 . . . . 1.(2) ?
C117 C118 C119 C106 . . . . -143.7(17) ?
C116 C115 C119 C118 . . . . 0 ?
C100 C115 C119 C118 . . . . -141.5(16) ?
C116 C115 C119 C106 . . . . 142.2(18) ?
C100 C115 C119 C106 . . . . 0.7(19) ?
C107 C106 C119 C118 . . . . 3.4(19) ?
C105 C106 C119 C118 . . . . 138.7(12) ?
C107 C106 C119 C115 . . . . -135.1(14) ?
C105 C106 C119 C115 . . . . 0.2(19) ?
C118 C117 C120 C121 . . . . -136.7(16) ?
C116 C117 C120 C121 . . . . 7.(2) ?
C118 C117 C120 C124 . . . . -2.(2) ?
C116 C117 C120 C124 . . . . 142.0(14) ?
C98 C99 C121 C122 . . . . 2.(2) ?
C95 C99 C121 C122 . . . . -137.6(13) ?
C98 C99 C121 C120 . . . . 138.8(13) ?
C95 C99 C121 C120 . . . . -0.3(18) ?
C117 C120 C121 C99 . . . . -6.(2) ?
C124 C120 C121 C99 . . . . -143.1(18) ?
C117 C120 C121 C122 . . . . 137.(2) ?
C124 C120 C121 C122 . . . . 0 ?
C99 C121 C122 C123 . . . . 140.4(18) ?
C120 C121 C122 C123 . . . . 0 ?
C99 C121 C122 C125 . . . . -3.(2) ?
C120 C121 C122 C125 . . . . -142.9(15) ?
C121 C122 C123 C124 . . . . 0 ?
C125 C122 C123 C124 . . . . 140.0(16) ?
C121 C122 C123 C151 . . . . -144.4(16) ?
C125 C122 C123 C151 . . . . -4.4(19) ?
C112 C111 C124 C120 . . . . -133.6(17) ?
C110 C111 C124 C120 . . . . 3.(2) ?
C112 C111 C124 C123 . . . . 4.(2) ?
C110 C111 C124 C123 . . . . 140.9(13) ?
C117 C120 C124 C111 . . . . -2.(2) ?
C121 C120 C124 C111 . . . . 138.9(19) ?
C117 C120 C124 C123 . . . . -141.4(18) ?
C121 C120 C124 C123 . . . . 0 ?
C122 C123 C124 C111 . . . . -145.6(16) ?
C151 C123 C124 C111 . . . . -4.0(18) ?
C122 C123 C124 C120 . . . . 0 ?
C151 C123 C124 C120 . . . . 141.7(17) ?
C123 C122 C125 C126 . . . . -134.4(13) ?
C121 C122 C125 C126 . . . . 2.6(18) ?
C123 C122 C125 C129 . . . . 1.9(19) ?
C121 C122 C125 C129 . . . . 138.8(13) ?
C99 C98 C126 C127 . . . . -135.7(13) ?
C97 C98 C126 C127 . . . . 4.1(18) ?
C99 C98 C126 C125 . . . . 0.6(18) ?
C97 C98 C126 C125 . . . . 140.5(11) ?
C129 C125 C126 C98 . . . . -141.9(16) ?
C122 C125 C126 C98 . . . . -1.6(17) ?
C129 C125 C126 C127 . . . . 0 ?
C122 C125 C126 C127 . . . . 140.3(16) ?
C98 C126 C127 C132 . . . . -6.2(19) ?
C125 C126 C127 C132 . . . . -145.9(16) ?
C98 C126 C127 C128 . . . . 139.6(17) ?
C125 C126 C127 C128 . . . . 0 ?
C132 C127 C128 C147 . . . . -3.(2) ?
C126 C127 C128 C147 . . . . -147.(2) ?
C132 C127 C128 C129 . . . . 143.5(17) ?
C126 C127 C128 C129 . . . . 0 ?
C147 C128 C129 C125 . . . . 147.1(19) ?
C127 C128 C129 C125 . . . . 0 ?
C147 C128 C129 C152 . . . . 4.(2) ?
C127 C128 C129 C152 . . . . -142.7(17) ?
C126 C125 C129 C128 . . . . 0 ?
C122 C125 C129 C128 . . . . -141.1(15) ?
C126 C125 C129 C152 . . . . 145.3(16) ?
C122 C125 C129 C152 . . . . 4.2(18) ?
C139 C130 C131 C146 . . . . 0.1(18) ?
C134 C130 C131 C146 . . . . -144.5(16) ?
C139 C130 C131 C132 . . . . 144.7(18) ?
C134 C130 C131 C132 . . . . 0 ?
C126 C127 C132 C133 . . . . 6.(2) ?
C128 C127 C132 C133 . . . . -134.7(14) ?
C126 C127 C132 C131 . . . . 142.1(13) ?
C128 C127 C132 C131 . . . . 1.9(19) ?
C146 C131 C132 C127 . . . . -3.(2) ?
C130 C131 C132 C127 . . . . -143.6(16) ?
C146 C131 C132 C133 . . . . 141.1(17) ?
C130 C131 C132 C133 . . . . 0 ?
C127 C132 C133 C134 . . . . 138.9(17) ?
C131 C132 C133 C134 . . . . 0 ?
C127 C132 C133 C97 . . . . -2.6(19) ?
C131 C132 C133 C97 . . . . -141.5(16) ?
C96 C97 C133 C134 . . . . 6.0(19) ?
C98 C97 C133 C134 . . . . -134.8(14) ?
C96 C97 C133 C132 . . . . 141.1(12) ?
C98 C97 C133 C132 . . . . 0.3(18) ?
C101 C102 C134 C133 . . . . 1.6(18) ?
C103 C102 C134 C133 . . . . 139.5(13) ?
C101 C102 C134 C130 . . . . -136.5(13) ?
C103 C102 C134 C130 . . . . 1.4(19) ?
C132 C133 C134 C102 . . . . -142.5(17) ?
C97 C133 C134 C102 . . . . -4.8(19) ?
C132 C133 C134 C130 . . . . 0 ?
C97 C133 C134 C130 . . . . 137.7(17) ?
C139 C130 C134 C102 . . . . 0.(2) ?
C131 C130 C134 C102 . . . . 142.5(17) ?
C139 C130 C134 C133 . . . . -142.4(18) ?
C131 C130 C134 C133 . . . . 0 ?
C145 C135 C136 C140 . . . . -1.3(19) ?
C139 C135 C136 C140 . . . . 141.0(17) ?
C145 C135 C136 C137 . . . . -142.2(19) ?
C139 C135 C136 C137 . . . . 0 ?
C140 C136 C137 C138 . . . . -143.1(16) ?
C135 C136 C137 C138 . . . . 0 ?
C140 C136 C137 C109 . . . . -2.6(18) ?
C135 C136 C137 C109 . . . . 140.6(14) ?
C108 C109 C137 C136 . . . . 1.2(16) ?
C105 C109 C137 C136 . . . . -136.8(13) ?
C108 C109 C137 C138 . . . . 137.9(11) ?
C105 C109 C137 C138 . . . . -0.1(17) ?
C104 C103 C138 C139 . . . . 136.5(12) ?
C102 C103 C138 C139 . . . . 0.3(17) ?
C104 C103 C138 C137 . . . . -3.2(17) ?
C102 C103 C138 C137 . . . . -139.4(12) ?
C136 C137 C138 C103 . . . . 144.8(15) ?
C109 C137 C138 C103 . . . . 3.2(17) ?
C136 C137 C138 C139 . . . . 0 ?
C109 C137 C138 C139 . . . . -141.6(13) ?
C131 C130 C139 C138 . . . . -140.5(13) ?
C134 C130 C139 C138 . . . . -1.(2) ?
C131 C130 C139 C135 . . . . -2.(2) ?
C134 C130 C139 C135 . . . . 137.1(15) ?
C103 C138 C139 C130 . . . . 1.2(18) ?
C137 C138 C139 C130 . . . . 144.7(17) ?
C103 C138 C139 C135 . . . . -143.5(16) ?
C137 C138 C139 C135 . . . . 0 ?
C145 C135 C139 C130 . . . . 1.(2) ?
C136 C135 C139 C130 . . . . -141.6(18) ?
C145 C135 C139 C138 . . . . 142.7(18) ?
C136 C135 C139 C138 . . . . 0 ?
C137 C136 C140 C144 . . . . 141.6(11) ?
C135 C136 C140 C144 . . . . 4.1(16) ?
C137 C136 C140 C141 . . . . 1.9(19) ?
C135 C136 C140 C141 . . . . -135.7(12) ?
C107 C108 C141 C142 . . . . 1.6(17) ?
C109 C108 C141 C142 . . . . -139.7(11) ?
C107 C108 C141 C140 . . . . 139.6(11) ?
C109 C108 C141 C140 . . . . -1.6(18) ?
C136 C140 C141 C108 . . . . 0.2(18) ?
C144 C140 C141 C108 . . . . -142.4(15) ?
C136 C140 C141 C142 . . . . 142.6(15) ?
C144 C140 C141 C142 . . . . 0 ?
C114 C113 C142 C141 . . . . -2.7(18) ?
C112 C113 C142 C141 . . . . 137.0(14) ?
C114 C113 C142 C143 . . . . -139.6(12) ?
C112 C113 C142 C143 . . . . 0.(2) ?
C108 C141 C142 C113 . . . . 1.9(18) ?
C140 C141 C142 C113 . . . . -140.6(15) ?
C108 C141 C142 C143 . . . . 142.6(15) ?
C140 C141 C142 C143 . . . . 0 ?
C113 C142 C143 C144 . . . . 141.9(14) ?
C141 C142 C143 C144 . . . . 0 ?
C113 C142 C143 C154 . . . . -2.0(16) ?
C141 C142 C143 C154 . . . . -143.9(13) ?
C136 C140 C144 C149 . . . . -2.3(17) ?
C141 C140 C144 C149 . . . . 143.6(15) ?
C136 C140 C144 C143 . . . . -145.9(14) ?
C141 C140 C144 C143 . . . . 0 ?
C142 C143 C144 C149 . . . . -144.4(14) ?
C154 C143 C144 C149 . . . . -2.6(16) ?
C142 C143 C144 C140 . . . . 0 ?
C154 C143 C144 C140 . . . . 141.8(13) ?
C139 C135 C145 C146 . . . . 1.(2) ?
C136 C135 C145 C146 . . . . 139.4(14) ?
C139 C135 C145 C149 . . . . -141.6(14) ?
C136 C135 C145 C149 . . . . -4.(2) ?
C130 C131 C146 C147 . . . . 142.7(13) ?
C132 C131 C146 C147 . . . . 4.(2) ?
C130 C131 C146 C145 . . . . 2.3(19) ?
C132 C131 C146 C145 . . . . -136.0(14) ?
C135 C145 C146 C131 . . . . -3.(2) ?
C149 C145 C146 C131 . . . . 144.3(18) ?
C135 C145 C146 C147 . . . . -147.5(18) ?
C149 C145 C146 C147 . . . . 0 ?
C129 C128 C147 C146 . . . . -137.7(13) ?
C127 C128 C147 C146 . . . . 5.(2) ?
C129 C128 C147 C148 . . . . -3.(2) ?
C127 C128 C147 C148 . . . . 139.5(14) ?
C131 C146 C147 C128 . . . . -5.(2) ?
C145 C146 C147 C128 . . . . 140.0(19) ?
C131 C146 C147 C148 . . . . -145.3(17) ?
C145 C146 C147 C148 . . . . 0 ?
C128 C147 C148 C149 . . . . -138.1(18) ?
C146 C147 C148 C149 . . . . 0 ?
C128 C147 C148 C153 . . . . 1.1(18) ?
C146 C147 C148 C153 . . . . 139.1(15) ?
C140 C144 C149 C145 . . . . -2.1(17) ?
C143 C144 C149 C145 . . . . 137.5(11) ?
C140 C144 C149 C148 . . . . -138.6(12) ?
C143 C144 C149 C148 . . . . 1.0(17) ?
C135 C145 C149 C144 . . . . 5.(2) ?
C146 C145 C149 C144 . . . . -142.0(16) ?
C135 C145 C149 C148 . . . . 147.1(19) ?
C146 C145 C149 C148 . . . . 0 ?
C147 C148 C149 C144 . . . . 139.9(16) ?
C153 C148 C149 C144 . . . . 1.8(18) ?
C147 C148 C149 C145 . . . . 0 ?
C153 C148 C149 C145 . . . . -138.1(15) ?
C111 C112 C150 C151 . . . . -3.(2) ?
C113 C112 C150 C151 . . . . -140.4(13) ?
C111 C112 C150 C154 . . . . 136.9(14) ?
C113 C112 C150 C154 . . . . -1.(2) ?
C112 C150 C151 C152 . . . . 145.9(16) ?
C154 C150 C151 C152 . . . . 0 ?
C112 C150 C151 C123 . . . . 2.8(18) ?
C154 C150 C151 C123 . . . . -143.1(14) ?
C122 C123 C151 C152 . . . . 0.8(18) ?
C124 C123 C151 C152 . . . . -137.7(13) ?
C122 C123 C151 C150 . . . . 139.4(12) ?
C124 C123 C151 C150 . . . . 0.8(19) ?
C150 C151 C152 C153 . . . . 0 ?
C123 C151 C152 C153 . . . . 142.8(14) ?
C150 C151 C152 C129 . . . . -137.3(16) ?
C123 C151 C152 C129 . . . . 5.5(18) ?
C128 C129 C152 C153 . . . . -3.4(17) ?
C125 C129 C152 C153 . . . . -142.9(12) ?
C128 C129 C152 C151 . . . . 131.5(14) ?
C125 C129 C152 C151 . . . . -8.0(19) ?
C151 C152 C153 C154 . . . . 0 ?
C129 C152 C153 C154 . . . . 141.5(15) ?
C151 C152 C153 C148 . . . . -140.3(14) ?
C129 C152 C153 C148 . . . . 1.3(16) ?
C149 C148 C153 C152 . . . . 134.0(13) ?
C147 C148 C153 C152 . . . . -0.2(16) ?
C149 C148 C153 C154 . . . . -3.1(17) ?
C147 C148 C153 C154 . . . . -137.4(12) ?
C152 C153 C154 C150 . . . . 0 ?
C148 C153 C154 C150 . . . . 143.0(13) ?
C152 C153 C154 C143 . . . . -141.4(13) ?
C148 C153 C154 C143 . . . . 1.6(16) ?
C112 C150 C154 C153 . . . . -142.8(18) ?
C151 C150 C154 C153 . . . . 0 ?
C112 C150 C154 C143 . . . . -1.3(18) ?
C151 C150 C154 C143 . . . . 141.5(13) ?
C142 C143 C154 C153 . . . . 139.6(11) ?
C144 C143 C154 C153 . . . . 1.2(16) ?
C142 C143 C154 C150 . . . . 2.5(14) ?
C144 C143 C154 C150 . . . . -135.9(11) ?
C160 C155 C156 C157 . . . . 0 ?
C155 C156 C157 C158 . . . . 0 ?
C156 C157 C158 C159 . . . . 0 ?
C157 C158 C159 C160 . . . . 0 ?
C158 C159 C160 C155 . . . . 0 ?
C158 C159 C160 C161 . . . . -177.(2) ?
C156 C155 C160 C159 . . . . 0 ?
C156 C155 C160 C161 . . . . 176.(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C86 H86 N6 . 0.95 2.63 3.518(11) 156.3 ?



# start Validation Reply Form
_vrf_CHEMW03_Fc6SubPcSQ          
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The disordered solvent molecules that could not 
be included in the model but were found by SQUEEZE 
(10.5 in the unit cell) and the seven H atoms from the partially occupied
toluene molecule have been taken into account in the reported formula.
;
_vrf_PLAT084_Fc6SubPcSQ          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.54 Report
RESPONSE: This high value is due to the disorder found in the C60 molecule,
as well as some parts of the Fc6SubPc molecule. 
;
_vrf_PLAT097_Fc6SubPcSQ          
;
PROBLEM: Large Reported Max. (Positive) Residual Density 6.23 eA-3
RESPONSE: This electron density is located at 0.97 A from Fe6 and is 
due to the disorder exhibited by this Fc substituent.
;
_vrf_PLAT202_Fc6SubPcSQ          
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent ......... 60 Check
RESPONSE: The carbon atoms from the C60 molecule could not be anisotropically
refined.
;
# end Validation Reply Form
