# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

 
data_cl131
_publ_requested_journal          ?
_publ_contact_author_name        'Birgit Weber'
_publ_contact_author_address     
;Inorganic Chemistry II, 
Universität Bayreuth, 
Universitätsstraße 30, NW I, 
95440 Bayreuth, Germany.
;
_publ_contact_author_email       weber@uni-bayreuth.de
loop_
_publ_author_name
_publ_author_address
'Weihermüller Johannes'
;Inorganic Chemistry II, 
Universität Bayreuth, 
Universitätsstraße 30, NW I, 
95440 Bayreuth, Germany.
;
# start Validation Reply Form
_vrf_PLAT029_cl131
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.897 Note  
RESPONSE: air-sensitive crystal badly diffracting
;
_vrf_PLAT410_cl131
;
PROBLEM: Short Intra H...H Contact  H3     ..  H5      ..       1.89 Ang.  
RESPONSE: in agreement with structure
;
# end Validation Reply Form

_audit_author_name               'Weihermüller, J.'
_audit_creation_date             2016-07-19 
_audit_creation_method            'SHELXL-2016/4'
_chemical_name_systematic         ?
_chemical_name_common             '[FeL12i(C20)(MeOH)2]'
_chemical_melting_point           ?
_chemical_formula_moiety          'C60 H106 Fe N2 O10'
_chemical_formula_sum
 'C60 H106 Fe N2 O10' 
_chemical_formula_weight          1071.31

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'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    8.1994(6)
_cell_length_b                    10.9932(8)
_cell_length_c                    35.441(2)
_cell_angle_alpha                 87.909(5)
_cell_angle_beta                  84.165(5)
_cell_angle_gamma                 68.887(5)
_cell_volume                      2964.7(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     133(2)
_cell_measurement_reflns_used     10698
_cell_measurement_theta_min       1.99
_cell_measurement_theta_max       28.4
 
_exptl_crystal_description        platelet
_exptl_crystal_colour             brown
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_density_diffrn     1.200          
_exptl_crystal_F_000              1172
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.459
_exptl_crystal_size_mid           0.189
_exptl_crystal_size_min           0.169
_exptl_absorpt_coefficient_mu     0.311

_exptl_absorpt_correction_type    'none'
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?


_diffrn_ambient_temperature       133(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   STOE-STADIVARI
_diffrn_measurement_method        omega-scan
_diffrn_detector_area_resol_mean  9
_diffrn_reflns_number             25667
_diffrn_reflns_av_unetI/netI      0.1361
_diffrn_reflns_av_R_equivalents   0.1165
_diffrn_reflns_limit_h_min        -5
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -46
_diffrn_reflns_limit_l_max        46
_diffrn_reflns_theta_min          1.155
_diffrn_reflns_theta_max          28.503
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.807
_diffrn_measured_fraction_theta_full  0.897
_diffrn_reflns_Laue_measured_fraction_max    0.807
_diffrn_reflns_Laue_measured_fraction_full   0.897
_diffrn_reflns_point_group_measured_fraction_max   0.807
_diffrn_reflns_point_group_measured_fraction_full  0.897
_reflns_number_total              12111
_reflns_number_gt                 5320
_reflns_threshold_expression      'I > 2σ(I)'

 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        X-AREA-STOE
_computing_cell_refinement        X-AREA-STOE
_computing_data_reduction         X-AREA-STOE
_computing_structure_solution     'SIR2014'
_computing_structure_refinement 'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics     ORTEP-III
_computing_publication_material   PLATON
_refine_special_details           
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1410P)²] where P=(Fo²+2Fc²)/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          12111
_refine_ls_number_parameters      660
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1714
_refine_ls_R_factor_gt            0.0919
_refine_ls_wR_factor_ref          0.2604
_refine_ls_wR_factor_gt           0.2127
_refine_ls_goodness_of_fit_ref    0.882
_refine_ls_restrained_S_all       0.882
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.3918(7) 0.7471(5) 0.94810(12) 0.0441(13) Uani 1 1 d . . . . .
C2 C 0.2451(6) 0.7802(5) 0.92393(12) 0.0450(13) Uani 1 1 d . . . . .
C3 C 0.2009(6) 0.8929(5) 0.90060(11) 0.0417(13) Uani 1 1 d . . . . .
H3 H 0.106687 0.905077 0.885584 0.050 Uiso 1 1 calc R U . . .
C4 C 0.2000(6) 1.0939(5) 0.87358(10) 0.0428(13) Uani 1 1 d . . . . .
C5 C 0.0622(6) 1.1061(6) 0.85064(12) 0.0503(14) Uani 1 1 d . . . . .
H5 H 0.014560 1.039202 0.850173 0.060 Uiso 1 1 calc R U . . .
C6 C -0.0010(6) 1.2178(5) 0.82901(10) 0.0449(14) Uani 1 1 d . . . . .
C7 C 0.0696(6) 1.3134(5) 0.82915(11) 0.0431(13) Uani 1 1 d . . . . .
C8 C 0.2044(6) 1.3019(6) 0.85143(12) 0.0483(13) Uani 1 1 d . . . . .
H8 H 0.251796 1.368975 0.851674 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2697(6) 1.1888(6) 0.87367(10) 0.0423(13) Uani 1 1 d . . . . .
C10 C 0.4882(6) 1.2493(6) 0.89776(11) 0.0440(13) Uani 1 1 d . . . . .
H10 H 0.444694 1.324974 0.882544 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6368(6) 1.2393(5) 0.91848(12) 0.0455(13) Uani 1 1 d . . . . .
C12 C 0.7117(6) 1.1355(5) 0.94356(11) 0.0382(12) Uani 1 1 d . . . . .
C13 C 0.4394(7) 0.6265(5) 0.97238(15) 0.0592(16) Uani 1 1 d . . . . .
H13A H 0.549903 0.613381 0.983153 0.089 Uiso 1 1 calc R U . . .
H13B H 0.453165 0.550807 0.956857 0.089 Uiso 1 1 calc R U . . .
H13C H 0.346000 0.636697 0.992942 0.089 Uiso 1 1 calc R U . . .
C14 C 0.8789(6) 1.1155(6) 0.96096(13) 0.0520(14) Uani 1 1 d . . . . .
H14A H 0.853294 1.171769 0.983275 0.078 Uiso 1 1 calc R U . . .
H14B H 0.960941 1.137582 0.942385 0.078 Uiso 1 1 calc R U . . .
H14C H 0.931685 1.024117 0.968580 0.078 Uiso 1 1 calc R U . . .
C15 C 0.1350(6) 0.7051(5) 0.92187(12) 0.0461(13) Uani 1 1 d . . . . .
C16 C 0.0457(10) 0.5296(6) 0.9426(2) 0.080(2) Uani 1 1 d . . . . .
H16A H -0.077687 0.587547 0.946083 0.120 Uiso 1 1 calc R U . . .
H16B H 0.069024 0.462614 0.962401 0.120 Uiso 1 1 calc R U . . .
H16C H 0.070110 0.487884 0.917636 0.120 Uiso 1 1 calc R U . . .
C17 C 0.7062(6) 1.3417(6) 0.91292(12) 0.0493(14) Uani 1 1 d . . . . .
C18 C 0.6869(8) 1.5366(6) 0.87826(15) 0.0596(15) Uani 1 1 d . . . . .
H18A H 0.643535 1.594749 0.900282 0.089 Uiso 1 1 calc R U . . .
H18B H 0.637449 1.583419 0.855596 0.089 Uiso 1 1 calc R U . . .
H18C H 0.815351 1.507508 0.874626 0.089 Uiso 1 1 calc R U . . .
C19 C -0.2320(6) 1.1553(5) 0.81003(11) 0.0465(14) Uani 1 1 d . . . . .
H19A H -0.269187 1.143226 0.836919 0.056 Uiso 1 1 calc R U . . .
H19B H -0.157194 1.069260 0.799169 0.056 Uiso 1 1 calc R U . . .
C20 C -0.3912(6) 1.2168(6) 0.78794(12) 0.0492(14) Uani 1 1 d . . . . .
H20A H -0.456257 1.306859 0.797175 0.059 Uiso 1 1 calc R U . . .
H20B H -0.470256 1.166703 0.792706 0.059 Uiso 1 1 calc R U . . .
C21 C -0.3408(6) 1.2203(5) 0.74502(12) 0.0475(13) Uani 1 1 d . . . . .
H21A H -0.241713 1.251912 0.740510 0.057 Uiso 1 1 calc R U . . .
H21B H -0.301371 1.130836 0.734623 0.057 Uiso 1 1 calc R U . . .
C22 C -0.4955(6) 1.3092(5) 0.72432(11) 0.0453(13) Uani 1 1 d . . . . .
H22A H -0.597235 1.281351 0.730620 0.054 Uiso 1 1 calc R U . . .
H22B H -0.529130 1.399554 0.733633 0.054 Uiso 1 1 calc R U . . .
C23 C -0.4556(6) 1.3081(5) 0.68132(11) 0.0455(13) Uani 1 1 d . . . . .
H23A H -0.432783 1.219654 0.671565 0.055 Uiso 1 1 calc R U . . .
H23B H -0.348150 1.328849 0.674915 0.055 Uiso 1 1 calc R U . . .
C24 C -0.6077(6) 1.4069(5) 0.66199(11) 0.0432(12) Uani 1 1 d . . . . .
H24A H -0.716235 1.388835 0.669779 0.052 Uiso 1 1 calc R U . . .
H24B H -0.626178 1.495480 0.670998 0.052 Uiso 1 1 calc R U . . .
C25 C -0.5781(6) 1.4046(5) 0.61875(11) 0.0450(12) Uani 1 1 d . . . . .
H25A H -0.469025 1.421738 0.610889 0.054 Uiso 1 1 calc R U . . .
H25B H -0.561465 1.316460 0.609643 0.054 Uiso 1 1 calc R U . . .
C26 C -0.7287(6) 1.5040(5) 0.60012(11) 0.0428(12) Uani 1 1 d . . . . .
H26A H -0.742850 1.592236 0.608665 0.051 Uiso 1 1 calc R U . . .
H26B H -0.838376 1.488533 0.608697 0.051 Uiso 1 1 calc R U . . .
C27 C -0.7034(6) 1.4998(5) 0.55711(11) 0.0422(12) Uani 1 1 d . . . . .
H27A H -0.691285 1.412039 0.548531 0.051 Uiso 1 1 calc R U . . .
H27B H -0.592880 1.513942 0.548524 0.051 Uiso 1 1 calc R U . . .
C28 C -0.8540(6) 1.6014(5) 0.53852(11) 0.0432(12) Uani 1 1 d . . . . .
H28A H -0.964635 1.587462 0.547148 0.052 Uiso 1 1 calc R U . . .
H28B H -0.865952 1.689235 0.547029 0.052 Uiso 1 1 calc R U . . .
C29 C -0.8286(6) 1.5968(5) 0.49557(11) 0.0430(12) Uani 1 1 d . . . . .
H29A H -0.816913 1.508938 0.487115 0.052 Uiso 1 1 calc R U . . .
H29B H -0.717569 1.610217 0.487003 0.052 Uiso 1 1 calc R U . . .
C30 C -0.9780(6) 1.6982(5) 0.47664(11) 0.0434(12) Uani 1 1 d . . . . .
H30A H -1.089148 1.685132 0.485297 0.052 Uiso 1 1 calc R U . . .
H30B H -0.989226 1.786122 0.484949 0.052 Uiso 1 1 calc R U . . .
C31 C -0.9525(6) 1.6928(5) 0.43349(11) 0.0445(12) Uani 1 1 d . . . . .
H31A H -0.941204 1.604892 0.425143 0.053 Uiso 1 1 calc R U . . .
H31B H -0.841457 1.706038 0.424793 0.053 Uiso 1 1 calc R U . . .
C32 C -1.1028(6) 1.7946(5) 0.41473(11) 0.0427(12) Uani 1 1 d . . . . .
H32A H -1.213897 1.781228 0.423242 0.051 Uiso 1 1 calc R U . . .
H32B H -1.114362 1.882602 0.423013 0.051 Uiso 1 1 calc R U . . .
C33 C -1.0742(6) 1.7876(5) 0.37153(11) 0.0435(12) Uani 1 1 d . . . . .
H33A H -1.062314 1.699435 0.363325 0.052 Uiso 1 1 calc R U . . .
H33B H -0.962867 1.800774 0.363095 0.052 Uiso 1 1 calc R U . . .
C34 C -1.2239(6) 1.8892(5) 0.35224(12) 0.0451(12) Uani 1 1 d . . . . .
H34A H -1.334909 1.874960 0.360253 0.054 Uiso 1 1 calc R U . . .
H34B H -1.237262 1.977283 0.360767 0.054 Uiso 1 1 calc R U . . .
C35 C -1.1928(6) 1.8831(5) 0.30937(12) 0.0478(13) Uani 1 1 d . . . . .
H35A H -1.179971 1.795007 0.300926 0.057 Uiso 1 1 calc R U . . .
H35B H -1.081187 1.896486 0.301458 0.057 Uiso 1 1 calc R U . . .
C36 C -1.3401(6) 1.9842(5) 0.28960(12) 0.0446(12) Uani 1 1 d . . . . .
H36A H -1.450955 1.968665 0.296577 0.054 Uiso 1 1 calc R U . . .
H36B H -1.356258 2.072239 0.298711 0.054 Uiso 1 1 calc R U . . .
C37 C -1.3029(7) 1.9800(5) 0.24662(12) 0.0516(14) Uani 1 1 d . . . . .
H37A H -1.190174 1.992909 0.239672 0.062 Uiso 1 1 calc R U . . .
H37B H -1.290209 1.892789 0.237435 0.062 Uiso 1 1 calc R U . . .
C38 C -1.4470(8) 2.0832(6) 0.22705(14) 0.0656(17) Uani 1 1 d . . . . .
H38A H -1.556600 2.066222 0.231942 0.098 Uiso 1 1 calc R U . . .
H38B H -1.413259 2.080554 0.199673 0.098 Uiso 1 1 calc R U . . .
H38C H -1.463939 2.169516 0.236914 0.098 Uiso 1 1 calc R U . . .
C39 C 0.0121(6) 1.4190(6) 0.76878(11) 0.0513(14) Uani 1 1 d . . . . .
H39A H 0.026745 1.329113 0.761758 0.062 Uiso 1 1 calc R U . . .
H39B H 0.115494 1.437897 0.757178 0.062 Uiso 1 1 calc R U . . .
C40 C -0.1533(6) 1.5146(5) 0.75423(11) 0.0447(13) Uani 1 1 d . . . . .
H40A H -0.173218 1.603473 0.763243 0.054 Uiso 1 1 calc R U . . .
H40B H -0.255237 1.491081 0.764227 0.054 Uiso 1 1 calc R U . . .
C41 C -0.1368(6) 1.5128(5) 0.71076(11) 0.0457(13) Uani 1 1 d . . . . .
H41A H -0.030409 1.531245 0.701171 0.055 Uiso 1 1 calc R U . . .
H41B H -0.120809 1.424220 0.702161 0.055 Uiso 1 1 calc R U . . .
C42 C -0.2947(6) 1.6109(5) 0.69342(11) 0.0433(12) Uani 1 1 d . . . . .
H42A H -0.312560 1.699539 0.702256 0.052 Uiso 1 1 calc R U . . .
H42B H -0.401043 1.591353 0.702338 0.052 Uiso 1 1 calc R U . . .
C43 C -0.2713(6) 1.6080(5) 0.64997(11) 0.0440(12) Uani 1 1 d . . . . .
H43A H -0.161864 1.623542 0.641271 0.053 Uiso 1 1 calc R U . . .
H43B H -0.257492 1.519960 0.641310 0.053 Uiso 1 1 calc R U . . .
C44 C -0.4235(6) 1.7084(5) 0.63139(11) 0.0422(12) Uani 1 1 d . . . . .
H44A H -0.533211 1.693081 0.639933 0.051 Uiso 1 1 calc R U . . .
H44B H -0.437436 1.796742 0.639872 0.051 Uiso 1 1 calc R U . . .
C45 C -0.3965(6) 1.7032(5) 0.58817(12) 0.0432(12) Uani 1 1 d . . . . .
H45A H -0.384450 1.615285 0.579711 0.052 Uiso 1 1 calc R U . . .
H45B H -0.285565 1.716905 0.579685 0.052 Uiso 1 1 calc R U . . .
C46 C -0.5473(6) 1.8053(5) 0.56918(11) 0.0416(12) Uani 1 1 d . . . . .
H46A H -0.658299 1.791770 0.577666 0.050 Uiso 1 1 calc R U . . .
H46B H -0.559221 1.893314 0.577568 0.050 Uiso 1 1 calc R U . . .
C47 C -0.5197(6) 1.7995(5) 0.52582(11) 0.0411(12) Uani 1 1 d . . . . .
H47A H -0.408094 1.812186 0.517365 0.049 Uiso 1 1 calc R U . . .
H47B H -0.508868 1.711774 0.517443 0.049 Uiso 1 1 calc R U . . .
C48 C -0.6685(6) 1.9017(5) 0.50679(11) 0.0413(12) Uani 1 1 d . . . . .
H48A H -0.678895 1.989484 0.515053 0.050 Uiso 1 1 calc R U . . .
H48B H -0.780240 1.889387 0.515370 0.050 Uiso 1 1 calc R U . . .
C49 C -0.6417(6) 1.8955(5) 0.46352(11) 0.0408(12) Uani 1 1 d . . . . .
H49A H -0.630970 1.807646 0.455270 0.049 Uiso 1 1 calc R U . . .
H49B H -0.530033 1.907995 0.454949 0.049 Uiso 1 1 calc R U . . .
C50 C -0.7909(6) 1.9977(5) 0.44435(11) 0.0404(11) Uani 1 1 d . . . . .
H50A H -0.902591 1.985142 0.452849 0.048 Uiso 1 1 calc R U . . .
H50B H -0.801843 2.085624 0.452613 0.048 Uiso 1 1 calc R U . . .
C51 C -0.7634(6) 1.9913(5) 0.40130(11) 0.0423(12) Uani 1 1 d . . . . .
H51A H -0.751061 1.903097 0.393029 0.051 Uiso 1 1 calc R U . . .
H51B H -0.652554 2.005064 0.392764 0.051 Uiso 1 1 calc R U . . .
C52 C -0.9150(6) 2.0932(5) 0.38219(11) 0.0417(12) Uani 1 1 d . . . . .
H52A H -1.025717 2.079032 0.390544 0.050 Uiso 1 1 calc R U . . .
H52B H -0.927936 2.181409 0.390587 0.050 Uiso 1 1 calc R U . . .
C53 C -0.8858(6) 2.0869(5) 0.33873(11) 0.0434(12) Uani 1 1 d . . . . .
H53A H -0.775852 2.102218 0.330372 0.052 Uiso 1 1 calc R U . . .
H53B H -0.871342 1.998402 0.330360 0.052 Uiso 1 1 calc R U . . .
C54 C -1.0366(6) 2.1865(5) 0.31976(12) 0.0453(13) Uani 1 1 d . . . . .
H54A H -1.050582 2.275024 0.328060 0.054 Uiso 1 1 calc R U . . .
H54B H -1.146609 2.171532 0.328280 0.054 Uiso 1 1 calc R U . . .
C55 C -1.0091(6) 2.1804(5) 0.27633(12) 0.0471(13) Uani 1 1 d . . . . .
H55A H -0.899230 2.195645 0.267781 0.057 Uiso 1 1 calc R U . . .
H55B H -0.994924 2.091917 0.268006 0.057 Uiso 1 1 calc R U . . .
C56 C -1.1605(7) 2.2802(5) 0.25746(11) 0.0477(13) Uani 1 1 d . . . . .
H56A H -1.174588 2.368651 0.265784 0.057 Uiso 1 1 calc R U . . .
H56B H -1.270373 2.264994 0.266052 0.057 Uiso 1 1 calc R U . . .
C57 C -1.1337(7) 2.2744(6) 0.21410(11) 0.0515(14) Uani 1 1 d . . . . .
H57A H -1.023959 2.289540 0.205473 0.062 Uiso 1 1 calc R U . . .
H57B H -1.119895 2.185937 0.205740 0.062 Uiso 1 1 calc R U . . .
C58 C -1.2858(8) 2.3745(6) 0.19542(14) 0.0662(17) Uani 1 1 d . . . . .
H58A H -1.395729 2.362307 0.204611 0.099 Uiso 1 1 calc R U . . .
H58B H -1.265482 2.362905 0.167832 0.099 Uiso 1 1 calc R U . . .
H58C H -1.293894 2.462601 0.201812 0.099 Uiso 1 1 calc R U . . .
C59 C 0.6888(8) 0.8626(8) 0.85108(14) 0.079(2) Uani 1 1 d . . . . .
H59A H 0.629929 0.799743 0.849742 0.118 Uiso 1 1 calc R U . . .
H59B H 0.809053 0.825514 0.838965 0.118 Uiso 1 1 calc R U . . .
H59C H 0.624372 0.942970 0.837910 0.118 Uiso 1 1 calc R U . . .
C60 C 0.2125(7) 1.2087(5) 0.98717(14) 0.0544(14) Uani 1 1 d . . . . .
H60A H 0.305749 1.245255 0.985498 0.082 Uiso 1 1 calc R U . . .
H60B H 0.152575 1.221282 1.012889 0.082 Uiso 1 1 calc R U . . .
H60C H 0.127849 1.252888 0.968947 0.082 Uiso 1 1 calc R U . . .
N1 N 0.2710(5) 0.9813(4) 0.89694(9) 0.0417(11) Uani 1 1 d . . . . .
N2 N 0.4087(5) 1.1671(5) 0.89768(10) 0.0448(11) Uani 1 1 d . . . . .
O1 O 0.4775(5) 0.8198(4) 0.94957(9) 0.0519(10) Uani 1 1 d . . . . .
O2 O 0.6463(4) 1.0473(4) 0.95149(8) 0.0466(9) Uani 1 1 d . . . . .
O3 O 0.0162(5) 0.7312(4) 0.90046(11) 0.0632(11) Uani 1 1 d . . . . .
O4 O 0.1565(6) 0.6041(4) 0.94501(12) 0.0768(14) Uani 1 1 d . . . . .
O5 O 0.8153(5) 1.3620(4) 0.93021(11) 0.0622(11) Uani 1 1 d . . . . .
O6 O 0.6351(5) 1.4259(4) 0.88451(9) 0.0580(10) Uani 1 1 d . . . . .
O7 O -0.1389(5) 1.2417(4) 0.80713(9) 0.0531(10) Uani 1 1 d . . . . .
O8 O -0.0002(4) 1.4303(4) 0.80978(8) 0.0509(9) Uani 1 1 d . . . . .
O9 O 0.6928(5) 0.8896(6) 0.88749(10) 0.0999(19) Uani 1 1 d . . . . .
H9 H 0.796079 0.855735 0.893507 0.120 Uiso 1 1 calc R U . . .
O10 O 0.2879(4) 1.0714(3) 0.97863(8) 0.0441(8) Uani 1 1 d . . . . .
H10A H 0.295633 1.028499 0.998889 0.053 Uiso 1 1 calc R U . . .
FE1 Fe 0.46867(9) 0.99199(8) 0.92842(2) 0.0479(3) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 O1 1.245(6) . ?
C1 C2 1.478(6) . ?
C1 C13 1.504(7) . ?
C2 C3 1.418(7) . ?
C2 C15 1.434(8) . ?
C3 N1 1.292(6) . ?
C3 H3 0.9500 . ?
C4 C9 1.359(7) . ?
C4 C5 1.424(6) . ?
C4 N1 1.435(6) . ?
C5 C6 1.385(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.371(7) . ?
C6 O7 1.378(5) . ?
C7 C8 1.389(6) . ?
C7 O8 1.391(5) . ?
C8 C9 1.410(6) . ?
C8 H8 0.9500 . ?
C9 N2 1.438(5) . ?
C10 N2 1.290(7) . ?
C10 C11 1.454(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.414(6) . ?
C11 C17 1.433(8) . ?
C12 O2 1.277(6) . ?
C12 C14 1.501(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 O3 1.241(5) . ?
C15 O4 1.326(6) . ?
C16 O4 1.435(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O5 1.221(6) . ?
C17 O6 1.369(5) . ?
C18 O6 1.431(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O7 1.411(6) . ?
C19 C20 1.519(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.538(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.532(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.525(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.533(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.527(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.517(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.524(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.516(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.524(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.523(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.527(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.526(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.532(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.515(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.527(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.522(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.519(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O8 1.453(5) . ?
C39 C40 1.511(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.533(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.524(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.532(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.527(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.525(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.535(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.531(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.526(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.527(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.531(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.520(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.540(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.535(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.523(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.533(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.525(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.530(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.527(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 O9 1.341(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 O10 1.440(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N1 FE1 2.097(4) . ?
N2 FE1 2.100(4) . ?
O1 FE1 1.990(4) . ?
O2 FE1 2.019(3) . ?
O9 FE1 2.199(4) . ?
O9 H9 0.8400 . ?
O10 FE1 2.184(3) . ?
O10 H10A 0.8400 . ?
 
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
O1 C1 C2 120.9(4) . . ?
O1 C1 C13 118.0(4) . . ?
C2 C1 C13 121.1(5) . . ?
C3 C2 C15 114.1(4) . . ?
C3 C2 C1 121.5(5) . . ?
C15 C2 C1 124.5(5) . . ?
N1 C3 C2 129.0(4) . . ?
N1 C3 H3 115.5 . . ?
C2 C3 H3 115.5 . . ?
C9 C4 C5 120.6(4) . . ?
C9 C4 N1 117.9(4) . . ?
C5 C4 N1 121.5(5) . . ?
C6 C5 C4 118.4(6) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C7 C6 O7 116.2(4) . . ?
C7 C6 C5 120.8(4) . . ?
O7 C6 C5 123.0(5) . . ?
C6 C7 C8 120.9(4) . . ?
C6 C7 O8 121.6(4) . . ?
C8 C7 O8 117.2(5) . . ?
C7 C8 C9 118.8(5) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C4 C9 C8 120.4(4) . . ?
C4 C9 N2 116.4(4) . . ?
C8 C9 N2 123.3(5) . . ?
N2 C10 C11 127.4(4) . . ?
N2 C10 H10 116.3 . . ?
C11 C10 H10 116.3 . . ?
C12 C11 C17 119.9(4) . . ?
C12 C11 C10 123.1(5) . . ?
C17 C11 C10 117.0(4) . . ?
O2 C12 C11 122.0(4) . . ?
O2 C12 C14 114.8(4) . . ?
C11 C12 C14 123.1(5) . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 O4 117.5(5) . . ?
O3 C15 C2 123.9(5) . . ?
O4 C15 C2 118.5(4) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 O6 118.5(5) . . ?
O5 C17 C11 128.5(4) . . ?
O6 C17 C11 113.0(4) . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C19 C20 106.6(4) . . ?
O7 C19 H19A 110.4 . . ?
C20 C19 H19A 110.4 . . ?
O7 C19 H19B 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
C19 C20 C21 112.4(4) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 111.6(4) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 113.5(4) . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C24 111.8(4) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 113.8(4) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C24 113.1(4) . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C27 113.6(4) . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C28 113.4(4) . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C27 113.2(4) . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 113.8(4) . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 113.6(4) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 C32 113.3(4) . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 112.4(4) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C34 113.1(4) . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C33 112.7(4) . . ?
C35 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C34 C35 C36 113.5(4) . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 112.6(4) . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C36 112.6(4) . . ?
C38 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O8 C39 C40 109.2(4) . . ?
O8 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
O8 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
C39 C40 C41 110.1(4) . . ?
C39 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C40 113.9(4) . . ?
C42 C41 H41A 108.8 . . ?
C40 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C40 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 C43 112.3(4) . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 C42 114.0(4) . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C45 C44 C43 112.8(4) . . ?
C45 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C44 C45 C46 113.2(4) . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C45 113.0(4) . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 113.2(4) . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 C49 113.3(4) . . ?
C47 C48 H48A 108.9 . . ?
C49 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
C49 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C48 C49 C50 113.4(4) . . ?
C48 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C51 C50 C49 113.2(4) . . ?
C51 C50 H50A 108.9 . . ?
C49 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 C52 112.9(4) . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C53 C52 C51 112.7(4) . . ?
C53 C52 H52A 109.0 . . ?
C51 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
C51 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C54 C53 C52 112.8(4) . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 C55 113.2(4) . . ?
C53 C54 H54A 108.9 . . ?
C55 C54 H54A 108.9 . . ?
C53 C54 H54B 108.9 . . ?
C55 C54 H54B 108.9 . . ?
H54A C54 H54B 107.8 . . ?
C56 C55 C54 113.0(4) . . ?
C56 C55 H55A 109.0 . . ?
C54 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C54 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 C57 113.2(4) . . ?
C55 C56 H56A 108.9 . . ?
C57 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
C57 C56 H56B 108.9 . . ?
H56A C56 H56B 107.8 . . ?
C58 C57 C56 112.9(4) . . ?
C58 C57 H57A 109.0 . . ?
C56 C57 H57A 109.0 . . ?
C58 C57 H57B 109.0 . . ?
C56 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O9 C59 H59A 109.5 . . ?
O9 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O9 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O10 C60 H60A 109.5 . . ?
O10 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O10 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C3 N1 C4 120.9(4) . . ?
C3 N1 FE1 125.5(3) . . ?
C4 N1 FE1 113.1(4) . . ?
C10 N2 C9 120.1(4) . . ?
C10 N2 FE1 126.2(3) . . ?
C9 N2 FE1 113.7(4) . . ?
C1 O1 FE1 136.9(3) . . ?
C12 O2 FE1 134.0(2) . . ?
C15 O4 C16 118.0(4) . . ?
C17 O6 C18 117.5(4) . . ?
C6 O7 C19 118.4(4) . . ?
C7 O8 C39 115.3(4) . . ?
C59 O9 FE1 127.5(3) . . ?
C59 O9 H9 109.5 . . ?
FE1 O9 H9 122.9 . . ?
C60 O10 FE1 123.2(3) . . ?
C60 O10 H10A 109.5 . . ?
FE1 O10 H10A 120.8 . . ?
O1 FE1 O2 109.38(14) . . ?
O1 FE1 N1 85.69(16) . . ?
O2 FE1 N1 164.93(16) . . ?
O1 FE1 N2 164.64(16) . . ?
O2 FE1 N2 85.97(16) . . ?
N1 FE1 N2 78.95(17) . . ?
O1 FE1 O10 84.61(14) . . ?
O2 FE1 O10 87.84(13) . . ?
N1 FE1 O10 93.77(13) . . ?
N2 FE1 O10 96.83(14) . . ?
O1 FE1 O9 88.8(2) . . ?
O2 FE1 O9 83.66(17) . . ?
N1 FE1 O9 97.03(15) . . ?
N2 FE1 O9 92.54(19) . . ?
O10 FE1 O9 166.88(11) . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
O1 C1 C2 C3 2.4(7) . . . . ?
C13 C1 C2 C3 -179.2(5) . . . . ?
O1 C1 C2 C15 -177.1(5) . . . . ?
C13 C1 C2 C15 1.3(7) . . . . ?
C15 C2 C3 N1 178.0(5) . . . . ?
C1 C2 C3 N1 -1.5(8) . . . . ?
C9 C4 C5 C6 -1.1(7) . . . . ?
N1 C4 C5 C6 179.5(4) . . . . ?
C4 C5 C6 C7 1.1(7) . . . . ?
C4 C5 C6 O7 -177.2(4) . . . . ?
O7 C6 C7 C8 177.4(4) . . . . ?
C5 C6 C7 C8 -1.0(7) . . . . ?
O7 C6 C7 O8 3.1(6) . . . . ?
C5 C6 C7 O8 -175.3(4) . . . . ?
C6 C7 C8 C9 0.8(7) . . . . ?
O8 C7 C8 C9 175.4(4) . . . . ?
C5 C4 C9 C8 0.9(7) . . . . ?
N1 C4 C9 C8 -179.7(4) . . . . ?
C5 C4 C9 N2 -179.8(4) . . . . ?
N1 C4 C9 N2 -0.4(6) . . . . ?
C7 C8 C9 C4 -0.8(7) . . . . ?
C7 C8 C9 N2 180.0(4) . . . . ?
N2 C10 C11 C12 -2.8(8) . . . . ?
N2 C10 C11 C17 177.9(5) . . . . ?
C17 C11 C12 O2 174.8(4) . . . . ?
C10 C11 C12 O2 -4.4(7) . . . . ?
C17 C11 C12 C14 -9.0(7) . . . . ?
C10 C11 C12 C14 171.7(5) . . . . ?
C3 C2 C15 O3 3.2(7) . . . . ?
C1 C2 C15 O3 -177.3(5) . . . . ?
C3 C2 C15 O4 -174.4(4) . . . . ?
C1 C2 C15 O4 5.1(7) . . . . ?
C12 C11 C17 O5 -8.5(8) . . . . ?
C10 C11 C17 O5 170.8(5) . . . . ?
C12 C11 C17 O6 172.4(4) . . . . ?
C10 C11 C17 O6 -8.3(6) . . . . ?
O7 C19 C20 C21 68.0(5) . . . . ?
C19 C20 C21 C22 -166.9(5) . . . . ?
C20 C21 C22 C23 -175.9(5) . . . . ?
C21 C22 C23 C24 -175.1(5) . . . . ?
C22 C23 C24 C25 -177.0(5) . . . . ?
C23 C24 C25 C26 -179.3(5) . . . . ?
C24 C25 C26 C27 -178.2(4) . . . . ?
C25 C26 C27 C28 -179.1(5) . . . . ?
C26 C27 C28 C29 -179.8(4) . . . . ?
C27 C28 C29 C30 -179.8(5) . . . . ?
C28 C29 C30 C31 -179.7(4) . . . . ?
C29 C30 C31 C32 179.9(5) . . . . ?
C30 C31 C32 C33 179.8(4) . . . . ?
C31 C32 C33 C34 180.0(5) . . . . ?
C32 C33 C34 C35 179.0(4) . . . . ?
C33 C34 C35 C36 -179.6(5) . . . . ?
C34 C35 C36 C37 177.7(5) . . . . ?
C35 C36 C37 C38 -178.3(5) . . . . ?
O8 C39 C40 C41 175.2(4) . . . . ?
C39 C40 C41 C42 -177.4(5) . . . . ?
C40 C41 C42 C43 178.7(5) . . . . ?
C41 C42 C43 C44 -177.8(5) . . . . ?
C42 C43 C44 C45 -180.0(4) . . . . ?
C43 C44 C45 C46 -179.0(5) . . . . ?
C44 C45 C46 C47 -179.9(4) . . . . ?
C45 C46 C47 C48 -179.5(4) . . . . ?
C46 C47 C48 C49 -179.7(4) . . . . ?
C47 C48 C49 C50 179.9(4) . . . . ?
C48 C49 C50 C51 179.9(4) . . . . ?
C49 C50 C51 C52 179.3(4) . . . . ?
C50 C51 C52 C53 179.6(4) . . . . ?
C51 C52 C53 C54 179.3(5) . . . . ?
C52 C53 C54 C55 -179.7(4) . . . . ?
C53 C54 C55 C56 179.9(5) . . . . ?
C54 C55 C56 C57 -179.9(5) . . . . ?
C55 C56 C57 C58 -180.0(5) . . . . ?
C2 C3 N1 C4 -175.8(4) . . . . ?
C2 C3 N1 FE1 -4.5(7) . . . . ?
C9 C4 N1 C3 174.1(4) . . . . ?
C5 C4 N1 C3 -6.5(6) . . . . ?
C9 C4 N1 FE1 1.8(5) . . . . ?
C5 C4 N1 FE1 -178.8(3) . . . . ?
C11 C10 N2 C9 -176.3(4) . . . . ?
C11 C10 N2 FE1 0.8(7) . . . . ?
C4 C9 N2 C10 176.2(4) . . . . ?
C8 C9 N2 C10 -4.6(7) . . . . ?
C4 C9 N2 FE1 -1.3(5) . . . . ?
C8 C9 N2 FE1 178.0(3) . . . . ?
C2 C1 O1 FE1 3.9(8) . . . . ?
C13 C1 O1 FE1 -174.6(4) . . . . ?
C11 C12 O2 FE1 14.3(7) . . . . ?
C14 C12 O2 FE1 -162.1(3) . . . . ?
O3 C15 O4 C16 2.4(8) . . . . ?
C2 C15 O4 C16 -179.9(5) . . . . ?
O5 C17 O6 C18 -3.2(7) . . . . ?
C11 C17 O6 C18 176.0(4) . . . . ?
C7 C6 O7 C19 -171.4(4) . . . . ?
C5 C6 O7 C19 7.0(6) . . . . ?
C20 C19 O7 C6 171.3(4) . . . . ?
C6 C7 O8 C39 -64.7(6) . . . . ?
C8 C7 O8 C39 120.8(5) . . . . ?
C40 C39 O8 C7 142.0(5) . . . . ?
 
_refine_diff_density_max    2.018
_refine_diff_density_min   -0.669
_refine_diff_density_rms    0.109



