# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_pld1903sm_sq
_database_code_depnum_ccdc_archive 'CCDC 2049815'
loop_
_audit_author_name
_audit_author_address
'Paula Diaconescu' 'University of California, Los Angeles'
_audit_update_record             
;
2020-12-12 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H110 Fe2 N4 O6 Y2'
_chemical_formula_weight         1657.35

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'
Y Y -2.7962 3.5667 '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                   14.8170(17)
_cell_length_b                   15.3498(18)
_cell_length_c                   33.240(4)
_cell_angle_alpha                84.575(2)
_cell_angle_beta                 81.112(2)
_cell_angle_gamma                62.305(2)
_cell_volume                     6611.2(13)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      4.533
_cell_measurement_theta_max      56.117

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             2604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.678
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
'Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79549
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.596
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             23299
_reflns_number_gt                14889
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0717P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23299
_refine_ls_number_parameters     1402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.002
_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
Y1 Y 0.78468(3) 0.22903(3) 0.12972(2) 0.01323(11) Uani 1 1 d . . . . .
Fe1 Fe 0.56963(5) 0.26819(5) 0.05686(2) 0.01733(17) Uani 1 1 d . . . . .
Y3 Y 0.14145(3) 0.93389(3) 0.47876(2) 0.01202(11) Uani 1 1 d . . . . .
Fe3 Fe 0.26790(5) 0.98659(5) 0.57205(2) 0.01438(16) Uani 1 1 d . . . . .
C60 C 0.2574(4) 0.9538(3) 0.34698(13) 0.0156(11) Uani 1 1 d . . . . .
C61 C 0.8169(4) 0.4277(4) 0.23536(13) 0.0176(5) Uani 1 1 d . . . . .
C62 C 0.3459(4) 0.9314(3) 0.40637(12) 0.0132(10) Uani 1 1 d . . . . .
C63 C 0.9975(4) -0.0971(3) 0.12362(13) 0.0163(11) Uani 1 1 d . . . . .
C64 C 0.4462(4) 0.8906(3) 0.33923(13) 0.0168(11) Uani 1 1 d . . . . .
C65 C 0.3012(4) 0.5738(3) 0.53216(13) 0.0170(11) Uani 1 1 d . . . . .
H65 H 0.2988 0.5627 0.5608 0.020 Uiso 1 1 calc R U . . .
C66 C 0.5661(4) 0.7234(3) 0.18202(12) 0.0145(11) Uani 1 1 d . . . . .
H66 H 0.6237 0.7357 0.1743 0.017 Uiso 1 1 calc R U . . .
C68 C 0.4204(4) 0.8956(4) 0.11094(14) 0.0270(13) Uani 1 1 d . . . . .
H68A H 0.4040 0.9598 0.0974 0.040 Uiso 1 1 calc R U . . .
H68B H 0.3603 0.8835 0.1137 0.040 Uiso 1 1 calc R U . . .
H68C H 0.4781 0.8440 0.0947 0.040 Uiso 1 1 calc R U . . .
C69 C 0.3635(4) 0.9808(3) 0.17794(14) 0.0219(12) Uani 1 1 d . . . . .
H69A H 0.3551 1.0430 0.1642 0.033 Uiso 1 1 calc R U . . .
H69B H 0.3804 0.9785 0.2055 0.033 Uiso 1 1 calc R U . . .
H69C H 0.2994 0.9759 0.1795 0.033 Uiso 1 1 calc R U . . .
C70 C 0.5457(4) 0.9107(4) 0.14798(15) 0.0263(12) Uani 1 1 d . . . . .
H70A H 0.6010 0.8586 0.1310 0.039 Uiso 1 1 calc R U . . .
H70B H 0.5676 0.9087 0.1745 0.039 Uiso 1 1 calc R U . . .
H70C H 0.5299 0.9749 0.1345 0.039 Uiso 1 1 calc R U . . .
C71 C 0.4501(4) 0.8949(3) 0.15394(13) 0.0185(11) Uani 1 1 d . . . . .
C72 C 0.3860(4) 0.7755(3) 0.18950(12) 0.0143(10) Uani 1 1 d . . . . .
H72 H 0.3189 0.8255 0.1860 0.017 Uiso 1 1 calc R U . . .
C73 C 0.4698(4) 0.7961(3) 0.17560(13) 0.0132(10) Uani 1 1 d . . . . .
C74 C 0.5816(3) 0.6306(3) 0.19987(12) 0.0137(10) Uani 1 1 d . . . . .
C75 C 0.4962(3) 0.6103(3) 0.21129(12) 0.0119(10) Uani 1 1 d . . . . .
C76 C 0.3957(3) 0.6878(3) 0.20777(12) 0.0123(10) Uani 1 1 d . . . . .
C77 C 0.2985(4) 0.5929(4) 0.20081(14) 0.0222(12) Uani 1 1 d . . . . .
H77A H 0.2919 0.6150 0.1723 0.033 Uiso 1 1 calc R U . . .
H77B H 0.2396 0.5819 0.2125 0.033 Uiso 1 1 calc R U . . .
H77C H 0.3621 0.5314 0.2023 0.033 Uiso 1 1 calc R U . . .
C78 C 0.3077(4) 0.6412(4) 0.27025(13) 0.0277(13) Uani 1 1 d . . . . .
H78A H 0.3703 0.5794 0.2729 0.042 Uiso 1 1 calc R U . . .
H78B H 0.2475 0.6321 0.2816 0.042 Uiso 1 1 calc R U . . .
H78C H 0.3094 0.6925 0.2851 0.042 Uiso 1 1 calc R U . . .
C79 C 0.3014(3) 0.6723(3) 0.22501(13) 0.0149(10) Uani 1 1 d . . . . .
C80 C 0.2001(4) 0.7654(3) 0.22251(14) 0.0204(11) Uani 1 1 d . . . . .
H80A H 0.1927 0.7864 0.1939 0.031 Uiso 1 1 calc R U . . .
H80B H 0.1995 0.8177 0.2375 0.031 Uiso 1 1 calc R U . . .
H80C H 0.1430 0.7519 0.2345 0.031 Uiso 1 1 calc R U . . .
C81 C 0.5656(4) 0.7568(4) 0.29133(17) 0.0423(16) Uani 1 1 d . . . . .
H81A H 0.5108 0.7713 0.2747 0.063 Uiso 1 1 calc R U . . .
H81B H 0.5657 0.7087 0.3129 0.063 Uiso 1 1 calc R U . . .
H81C H 0.6320 0.7298 0.2741 0.063 Uiso 1 1 calc R U . . .
C82 C 0.5406(4) 0.9285(5) 0.27646(15) 0.0398(16) Uani 1 1 d . . . . .
H82A H 0.6048 0.9032 0.2578 0.060 Uiso 1 1 calc R U . . .
H82B H 0.5297 0.9889 0.2886 0.060 Uiso 1 1 calc R U . . .
H82C H 0.4831 0.9429 0.2614 0.060 Uiso 1 1 calc R U . . .
C83 C 0.6396(4) 0.8302(4) 0.33197(14) 0.0292(13) Uani 1 1 d . . . . .
H83A H 0.7021 0.8062 0.3123 0.044 Uiso 1 1 calc R U . . .
H83B H 0.6471 0.7802 0.3536 0.044 Uiso 1 1 calc R U . . .
H83C H 0.6288 0.8909 0.3438 0.044 Uiso 1 1 calc R U . . .
C84 C 0.5472(4) 0.8510(4) 0.31030(13) 0.0208(12) Uani 1 1 d . . . . .
C85 C 0.3521(4) 0.9199(3) 0.32383(13) 0.0166(11) Uani 1 1 d . . . . .
H85 H 0.3545 0.9160 0.2953 0.020 Uiso 1 1 calc R U . . .
C86 C 0.1796(4) 0.9987(4) 0.27998(13) 0.0238(12) Uani 1 1 d . . . . .
H86A H 0.2262 0.9337 0.2688 0.036 Uiso 1 1 calc R U . . .
H86B H 0.2116 1.0424 0.2734 0.036 Uiso 1 1 calc R U . . .
H86C H 0.1150 1.0262 0.2681 0.036 Uiso 1 1 calc R U . . .
C87 C 0.1577(4) 0.9889(4) 0.32661(13) 0.0176(11) Uani 1 1 d . . . . .
C88 C 0.1156(4) 0.9147(4) 0.33624(14) 0.0228(12) Uani 1 1 d . . . . .
H88A H 0.0521 0.9377 0.3239 0.034 Uiso 1 1 calc R U . . .
H88B H 0.1011 0.9078 0.3658 0.034 Uiso 1 1 calc R U . . .
H88C H 0.1664 0.8508 0.3252 0.034 Uiso 1 1 calc R U . . .
C89 C 0.0760(4) 1.0903(4) 0.34184(14) 0.0246(12) Uani 1 1 d . . . . .
H89A H 0.1028 1.1382 0.3353 0.037 Uiso 1 1 calc R U . . .
H89B H 0.0587 1.0864 0.3714 0.037 Uiso 1 1 calc R U . . .
H89C H 0.0142 1.1111 0.3286 0.037 Uiso 1 1 calc R U . . .
C90 C 0.2523(4) 0.9544(3) 0.39084(13) 0.0145(11) Uani 1 1 d . . . . .
C91 C 0.4398(4) 0.8994(3) 0.38026(13) 0.0145(10) Uani 1 1 d . . . . .
H91 H 0.5007 0.8834 0.3917 0.017 Uiso 1 1 calc R U . . .
C92 C 0.2156(4) 0.6745(4) 0.38706(14) 0.0306(14) Uani 1 1 d . . . . .
H92A H 0.2216 0.6782 0.3572 0.046 Uiso 1 1 calc R U . . .
H92B H 0.1786 0.7411 0.3978 0.046 Uiso 1 1 calc R U . . .
H92C H 0.1779 0.6372 0.3975 0.046 Uiso 1 1 calc R U . . .
C93 C 0.3794(4) 0.6843(4) 0.38644(14) 0.0288(13) Uani 1 1 d . . . . .
H93A H 0.3826 0.6944 0.3568 0.043 Uiso 1 1 calc R U . . .
H93B H 0.4493 0.6494 0.3940 0.043 Uiso 1 1 calc R U . . .
H93C H 0.3428 0.7482 0.3996 0.043 Uiso 1 1 calc R U . . .
C94 C 0.3224(4) 0.6231(4) 0.40048(13) 0.0200(11) Uani 1 1 d . . . . .
C95 C 0.3830(5) 0.5248(4) 0.37865(14) 0.0350(15) Uani 1 1 d . . . . .
H95A H 0.3930 0.5374 0.3493 0.053 Uiso 1 1 calc R U . . .
H95B H 0.3447 0.4864 0.3842 0.053 Uiso 1 1 calc R U . . .
H95C H 0.4501 0.4878 0.3886 0.053 Uiso 1 1 calc R U . . .
C96 C 0.3119(4) 0.6087(3) 0.44737(14) 0.0179(11) Uani 1 1 d . . . . .
C97 C 0.2679(3) 0.6904(3) 0.47366(13) 0.0135(10) Uani 1 1 d . . . . .
C98 C 0.2683(4) 0.6703(3) 0.51649(12) 0.0145(11) Uani 1 1 d . . . . .
C99 C 0.3422(4) 0.5165(3) 0.46509(13) 0.0180(11) Uani 1 1 d . . . . .
H99 H 0.3691 0.4626 0.4474 0.022 Uiso 1 1 calc R U . . .
C100 C 0.3367(4) 0.4950(3) 0.50755(13) 0.0174(11) Uani 1 1 d . . . . .
C101 C 0.3738(4) 0.3877(4) 0.52328(14) 0.0213(12) Uani 1 1 d . . . . .
C102 C 0.3122(5) 0.3445(4) 0.50700(17) 0.0414(16) Uani 1 1 d . . . . .
H10A H 0.3226 0.3466 0.4771 0.062 Uiso 1 1 calc R U . . .
H10B H 0.2390 0.3832 0.5166 0.062 Uiso 1 1 calc R U . . .
H10C H 0.3355 0.2761 0.5168 0.062 Uiso 1 1 calc R U . . .
C103 C 0.4876(4) 0.3269(4) 0.50926(17) 0.0423(16) Uani 1 1 d . . . . .
H10D H 0.4994 0.3274 0.4794 0.063 Uiso 1 1 calc R U . . .
H10E H 0.5103 0.2590 0.5197 0.063 Uiso 1 1 calc R U . . .
H10F H 0.5266 0.3551 0.5196 0.063 Uiso 1 1 calc R U . . .
C104 C 0.3564(5) 0.3814(4) 0.56981(14) 0.0328(14) Uani 1 1 d . . . . .
H10G H 0.2830 0.4194 0.5793 0.049 Uiso 1 1 calc R U . . .
H10H H 0.3951 0.4084 0.5812 0.049 Uiso 1 1 calc R U . . .
H10I H 0.3799 0.3125 0.5788 0.049 Uiso 1 1 calc R U . . .
C105 C 0.0239(4) 0.7637(4) 0.47329(16) 0.0285(13) Uani 1 1 d . . . . .
H105 H 0.0281 0.7876 0.4460 0.034 Uiso 1 1 calc R U . . .
C106 C 0.0385(4) 0.6680(4) 0.4810(2) 0.0408(16) Uani 1 1 d . . . . .
H106 H 0.0534 0.6266 0.4588 0.049 Uiso 1 1 calc R U . . .
C107 C 0.0316(4) 0.6321(4) 0.5202(2) 0.0454(17) Uani 1 1 d . . . . .
H107 H 0.0418 0.5663 0.5252 0.054 Uiso 1 1 calc R U . . .
C108 C 0.0097(4) 0.6930(4) 0.55248(19) 0.0377(15) Uani 1 1 d . . . . .
H108 H 0.0041 0.6693 0.5797 0.045 Uiso 1 1 calc R U . . .
C109 C -0.0043(4) 0.7890(4) 0.54486(15) 0.0235(12) Uani 1 1 d . . . . .
H109 H -0.0191 0.8304 0.5670 0.028 Uiso 1 1 calc R U . . .
C110 C 0.3034(3) 1.0127(3) 0.51210(11) 0.0108(10) Uani 1 1 d . . . . .
C111 C 0.2374(4) 1.1038(3) 0.53157(13) 0.0167(11) Uani 1 1 d . . . . .
H111 H 0.1682 1.1533 0.5245 0.020 Uiso 1 1 calc R U . . .
C112 C 0.2890(4) 1.1108(4) 0.56326(13) 0.0197(12) Uani 1 1 d . . . . .
H112 H 0.2613 1.1660 0.5826 0.024 Uiso 1 1 calc R U . . .
C113 C 0.3841(4) 1.0251(4) 0.56334(13) 0.0206(12) Uani 1 1 d . . . . .
H113 H 0.4357 1.0098 0.5825 0.025 Uiso 1 1 calc R U . . .
C114 C 0.3946(4) 0.9640(4) 0.53108(13) 0.0163(11) Uani 1 1 d . . . . .
H114 H 0.4545 0.8991 0.5235 0.020 Uiso 1 1 calc R U . . .
C115 C 0.2963(4) 0.8520(4) 0.59773(12) 0.0205(5) Uani 1 1 d . . . . .
H115 H 0.3620 0.7897 0.5933 0.025 Uiso 1 1 calc R U . . .
C116 C 0.2687(4) 0.9215(4) 0.62888(13) 0.0205(5) Uani 1 1 d . . . . .
H116 H 0.3129 0.9169 0.6497 0.025 Uiso 1 1 calc R U . . .
C117 C 0.1707(4) 0.9980(4) 0.62483(13) 0.0205(5) Uani 1 1 d . . . . .
H117 H 0.1329 1.0572 0.6422 0.025 Uiso 1 1 calc R U . . .
C118 C 0.1344(4) 0.9778(4) 0.59103(12) 0.0205(5) Uani 1 1 d . . . . .
H118 H 0.0666 1.0201 0.5809 0.025 Uiso 1 1 calc R U . . .
C119 C 0.2114(4) 0.8875(4) 0.57452(13) 0.0205(5) Uani 1 1 d . . . . .
C120 C 1.0351(5) -0.3787(4) 0.17234(19) 0.0457(8) Uani 1 1 d . . . . .
H12A H 1.0703 -0.3946 0.1446 0.068 Uiso 1 1 calc R U . . .
H12B H 1.0352 -0.4380 0.1863 0.068 Uiso 1 1 calc R U . . .
H12C H 1.0707 -0.3544 0.1872 0.068 Uiso 1 1 calc R U . . .
C121 C 0.8746(5) -0.3351(4) 0.14325(18) 0.0457(8) Uani 1 1 d . . . . .
H12D H 0.9128 -0.3458 0.1158 0.068 Uiso 1 1 calc R U . . .
H12E H 0.8033 -0.2852 0.1418 0.068 Uiso 1 1 calc R U . . .
H12F H 0.8757 -0.3969 0.1545 0.068 Uiso 1 1 calc R U . . .
C122 C 0.9246(5) -0.2996(4) 0.17078(19) 0.0457(8) Uani 1 1 d . . . . .
C123 C 0.8666(5) -0.2881(4) 0.21391(18) 0.0457(8) Uani 1 1 d . . . . .
H12G H 0.7930 -0.2460 0.2128 0.068 Uiso 1 1 calc R U . . .
H12H H 0.8921 -0.2580 0.2311 0.068 Uiso 1 1 calc R U . . .
H12I H 0.8776 -0.3530 0.2254 0.068 Uiso 1 1 calc R U . . .
C124 C 1.1884(4) -0.1881(4) 0.09610(15) 0.0263(12) Uani 1 1 d . . . . .
H12J H 1.1749 -0.2311 0.0806 0.039 Uiso 1 1 calc R U . . .
H12K H 1.2058 -0.2184 0.1229 0.039 Uiso 1 1 calc R U . . .
H12L H 1.2459 -0.1785 0.0814 0.039 Uiso 1 1 calc R U . . .
C125 C 1.0689(4) -0.0429(4) 0.05842(14) 0.0248(12) Uani 1 1 d . . . . .
H12M H 1.1247 -0.0287 0.0453 0.037 Uiso 1 1 calc R U . . .
H12N H 1.0041 0.0182 0.0606 0.037 Uiso 1 1 calc R U . . .
H12O H 1.0630 -0.0895 0.0421 0.037 Uiso 1 1 calc R U . . .
C126 C 1.0922(4) -0.0881(4) 0.10134(14) 0.0212(12) Uani 1 1 d . . . . .
C127 C 1.0028(4) -0.1874(4) 0.13741(14) 0.0208(12) Uani 1 1 d . . . . .
H127 H 1.0681 -0.2438 0.1347 0.025 Uiso 1 1 calc R U . . .
C128 C 0.9165(4) -0.2003(4) 0.15531(14) 0.0231(12) Uani 1 1 d . . . . .
C129 C 0.8235(4) -0.1182(4) 0.15630(13) 0.0198(11) Uani 1 1 d . . . . .
H129 H 0.7635 -0.1250 0.1664 0.024 Uiso 1 1 calc R U . . .
C130 C 0.8120(4) -0.0242(3) 0.14311(13) 0.0173(11) Uani 1 1 d . . . . .
C131 C 0.9009(4) -0.0115(4) 0.12935(13) 0.0170(11) Uani 1 1 d . . . . .
C132 C 0.6878(4) 0.5651(4) 0.08327(14) 0.0247(12) Uani 1 1 d . . . . .
H132 H 0.7416 0.5783 0.0696 0.030 Uiso 1 1 calc R U . . .
C133 C 0.7114(4) 0.4830(4) 0.10888(13) 0.0199(11) Uani 1 1 d . . . . .
H133 H 0.7806 0.4411 0.1132 0.024 Uiso 1 1 calc R U . . .
C134 C 0.5316(4) 0.5258(3) 0.12264(13) 0.0164(11) Uani 1 1 d . . . . .
H134 H 0.4775 0.5130 0.1362 0.020 Uiso 1 1 calc R U . . .
C135 C 0.5097(4) 0.6078(4) 0.09719(13) 0.0213(12) Uani 1 1 d . . . . .
H135 H 0.4404 0.6510 0.0933 0.026 Uiso 1 1 calc R U . . .
C136 C 0.5877(4) 0.6279(4) 0.07719(14) 0.0249(12) Uani 1 1 d . . . . .
H136 H 0.5722 0.6842 0.0596 0.030 Uiso 1 1 calc R U . . .
C137 C 0.9051(4) 0.0759(4) 0.21858(13) 0.0203(11) Uani 1 1 d . . . . .
H137 H 0.9500 0.0993 0.2037 0.024 Uiso 1 1 calc R U . . .
C138 C 0.7350(4) 0.0988(4) 0.24384(13) 0.0212(12) Uani 1 1 d . . . . .
H138 H 0.6626 0.1382 0.2461 0.025 Uiso 1 1 calc R U . . .
C139 C 0.7762(4) 0.0075(4) 0.26345(14) 0.0253(12) Uani 1 1 d . . . . .
H139 H 0.7318 -0.0159 0.2789 0.030 Uiso 1 1 calc R U . . .
C140 C 0.8819(4) -0.0502(4) 0.26071(15) 0.0294(13) Uani 1 1 d . . . . .
H140 H 0.9098 -0.1127 0.2743 0.035 Uiso 1 1 calc R U . . .
C141 C 0.9460(4) -0.0164(4) 0.23818(14) 0.0259(13) Uani 1 1 d . . . . .
H141 H 1.0183 -0.0561 0.2360 0.031 Uiso 1 1 calc R U . . .
C142 C 0.4333(4) 0.3199(4) 0.09451(13) 0.0223(12) Uani 1 1 d . . . . .
H142 H 0.3731 0.3863 0.0923 0.027 Uiso 1 1 calc R U . . .
C143 C 0.5154(3) 0.2963(4) 0.11682(13) 0.0182(11) Uani 1 1 d . . . . .
H143 H 0.5233 0.3428 0.1334 0.022 Uiso 1 1 calc R U . . .
C144 C 0.5848(4) 0.1946(4) 0.11190(12) 0.0171(11) Uani 1 1 d . . . . .
C145 C 0.5459(4) 0.1549(4) 0.08572(13) 0.0234(12) Uani 1 1 d . . . . .
H145 H 0.5785 0.0854 0.0767 0.028 Uiso 1 1 calc R U . . .
C146 C 0.4511(4) 0.2335(4) 0.07524(14) 0.0259(13) Uani 1 1 d . . . . .
H146 H 0.4057 0.2288 0.0571 0.031 Uiso 1 1 calc R U . . .
C147 C 0.6008(4) 0.2605(4) -0.00492(13) 0.0206(12) Uani 1 1 d . . . . .
H147 H 0.5744 0.2307 -0.0227 0.025 Uiso 1 1 calc R U . . .
C148 C 0.6931(4) 0.2105(4) 0.01246(12) 0.0177(11) Uani 1 1 d . . . . .
H148 H 0.7433 0.1394 0.0093 0.021 Uiso 1 1 calc R U . . .
C149 C 0.7022(4) 0.2788(4) 0.03531(12) 0.0163(11) Uani 1 1 d . . . . .
C150 C 0.6142(4) 0.3720(4) 0.03243(13) 0.0189(11) Uani 1 1 d . . . . .
H150 H 0.5998 0.4338 0.0456 0.023 Uiso 1 1 calc R U . . .
C151 C 0.5512(4) 0.3611(4) 0.00688(13) 0.0223(12) Uani 1 1 d . . . . .
H151 H 0.4846 0.4139 -0.0012 0.027 Uiso 1 1 calc R U . . .
O11 O 0.9105(2) 0.2651(2) 0.11301(8) 0.0154(7) Uani 1 1 d . . . . .
C11 C 0.8729(4) 0.2389(3) 0.03336(13) 0.0168(11) Uani 1 1 d . . . . .
H11 H 0.8717 0.2307 0.0055 0.020 Uiso 1 1 calc R U . . .
N11 N 0.7866(3) 0.2614(3) 0.05651(11) 0.0166(9) Uani 1 1 d . . . . .
O12 O 0.8915(2) 0.0770(2) 0.12026(9) 0.0170(7) Uani 1 1 d . . . . .
C12 C 0.7105(4) 0.0515(4) 0.13755(12) 0.0162(11) Uani 1 1 d . . . . .
H12 H 0.6576 0.0318 0.1421 0.019 Uiso 1 1 calc R U . . .
N12 N 0.6819(3) 0.1438(3) 0.12709(10) 0.0144(9) Uani 1 1 d . . . . .
C196 C 0.8832(4) 0.3249(4) 0.23534(13) 0.0176(5) Uani 1 1 d . . . . .
H196 H 0.8723 0.2741 0.2230 0.021 Uiso 1 1 calc R U . . .
O13 O 0.6568(2) 0.3795(2) 0.15321(8) 0.0147(7) Uani 1 1 d . . . . .
C13 C 0.6330(4) 0.4620(3) 0.12839(12) 0.0154(11) Uani 1 1 d . . . . .
C195 C 0.9699(4) 0.2246(3) 0.04331(12) 0.0135(10) Uani 1 1 d . . . . .
C194 C 1.0773(4) 0.2479(3) 0.08584(13) 0.0159(11) Uani 1 1 d . . . . .
C193 C 0.9678(4) 0.3065(4) 0.25581(12) 0.0176(5) Uani 1 1 d . . . . .
H193 H 1.0267 0.2406 0.2605 0.021 Uiso 1 1 calc R U . . .
C192 C 0.6976(4) 0.4442(4) 0.33026(13) 0.0210(12) Uani 1 1 d . . . . .
H192 H 0.6415 0.5117 0.3255 0.025 Uiso 1 1 calc R U . . .
C191 C 1.1473(4) 0.1840(3) 0.01637(13) 0.0150(11) Uani 1 1 d . . . . .
O21 O 0.5117(2) 0.5218(2) 0.22462(8) 0.0156(7) Uani 1 1 d . . . . .
C21 C 0.6835(4) 0.5638(3) 0.20877(12) 0.0162(11) Uani 1 1 d . . . . .
H21 H 0.7314 0.5896 0.2051 0.019 Uiso 1 1 calc R U . . .
N21 N 0.7188(3) 0.4715(3) 0.22140(10) 0.0136(9) Uani 1 1 d . . . . .
O22 O 0.5195(2) 0.3146(2) 0.24197(8) 0.0154(7) Uani 1 1 d . . . . .
C22 C 0.5710(4) 0.3224(3) 0.32166(13) 0.0155(11) Uani 1 1 d . . . . .
H22 H 0.5784 0.3214 0.3496 0.019 Uiso 1 1 calc R U . . .
N22 N 0.6344(3) 0.3434(3) 0.29642(10) 0.0141(9) Uani 1 1 d . . . . .
O23 O 0.7590(2) 0.2222(2) 0.19944(8) 0.0158(7) Uani 1 1 d . . . . .
C23 C 0.7997(4) 0.1337(3) 0.22057(12) 0.0141(11) Uani 1 1 d . . . . .
C190 C 0.9828(4) 0.2465(3) 0.08212(13) 0.0175(11) Uani 1 1 d . . . . .
C189 C 0.9540(4) 0.3974(3) 0.26861(13) 0.0176(5) Uani 1 1 d . . . . .
H189 H 1.0013 0.4069 0.2841 0.021 Uiso 1 1 calc R U . . .
C188 C 1.1541(4) 0.2157(3) 0.05358(13) 0.0177(11) Uani 1 1 d . . . . .
H188 H 1.2172 0.2147 0.0567 0.021 Uiso 1 1 calc R U . . .
Y2 Y 0.62800(3) 0.37177(3) 0.22272(2) 0.01214(11) Uani 1 1 d . . . . .
Fe2 Fe 0.83269(5) 0.37219(5) 0.29356(2) 0.01384(16) Uani 1 1 d . . . . .
C187 C 1.0926(4) 0.2806(4) 0.12559(13) 0.0174(11) Uani 1 1 d . . . . .
C186 C 1.0987(4) 0.2038(4) 0.15988(13) 0.0219(12) Uani 1 1 d . . . . .
H18A H 1.1547 0.1393 0.1517 0.033 Uiso 1 1 calc R U . . .
H18B H 1.0336 0.2002 0.1649 0.033 Uiso 1 1 calc R U . . .
H18C H 1.1117 0.2232 0.1848 0.033 Uiso 1 1 calc R U . . .
C185 C 1.0522(4) 0.1930(3) 0.01162(13) 0.0195(11) Uani 1 1 d . . . . .
H185 H 1.0421 0.1774 -0.0138 0.023 Uiso 1 1 calc R U . . .
C184 C 1.2407(4) 0.1437(4) -0.01618(14) 0.0212(12) Uani 1 1 d . . . . .
O31 O 0.2303(2) 0.7825(2) 0.45993(8) 0.0135(7) Uani 1 1 d . . . . .
C31 C 0.2444(3) 0.7444(4) 0.54542(13) 0.0156(11) Uani 1 1 d . . . . .
H31 H 0.2566 0.7202 0.5725 0.019 Uiso 1 1 calc R U . . .
N31 N 0.2086(3) 0.8398(3) 0.54040(10) 0.0138(9) Uani 1 1 d . . . . .
O32 O 0.1680(2) 0.9763(2) 0.41566(8) 0.0139(7) Uani 1 1 d . . . . .
C32 C 0.3497(4) 0.9527(3) 0.44727(12) 0.0149(11) Uani 1 1 d . . . . .
H32 H 0.4146 0.9439 0.4526 0.018 Uiso 1 1 calc R U . . .
N32 N 0.2778(3) 0.9820(3) 0.47757(10) 0.0117(8) Uani 1 1 d . . . . .
O33 O -0.0074(2) 0.9182(2) 0.49797(9) 0.0153(7) Uani 1 1 d . . . . .
C33 C 0.0033(4) 0.8244(4) 0.50528(14) 0.0197(11) Uani 1 1 d . . . . .
C183 C 1.0043(4) 0.3817(4) 0.13801(14) 0.0226(12) Uani 1 1 d . . . . .
H18D H 0.9993 0.4299 0.1158 0.034 Uiso 1 1 calc R U . . .
H18E H 1.0176 0.4025 0.1625 0.034 Uiso 1 1 calc R U . . .
H18F H 0.9396 0.3773 0.1437 0.034 Uiso 1 1 calc R U . . .
C182 C 1.1177(4) -0.0214(4) 0.12487(15) 0.0262(12) Uani 1 1 d . . . . .
H18G H 1.1765 -0.0148 0.1097 0.039 Uiso 1 1 calc R U . . .
H18H H 1.1346 -0.0510 0.1519 0.039 Uiso 1 1 calc R U . . .
H18I H 1.0581 0.0437 0.1279 0.039 Uiso 1 1 calc R U . . .
C181 C 1.2186(4) 0.1074(4) -0.05335(14) 0.0285(13) Uani 1 1 d . . . . .
H18J H 1.1631 0.1625 -0.0660 0.043 Uiso 1 1 calc R U . . .
H18K H 1.1979 0.0558 -0.0446 0.043 Uiso 1 1 calc R U . . .
H18L H 1.2807 0.0808 -0.0731 0.043 Uiso 1 1 calc R U . . .
C180 C 1.1933(4) 0.2888(4) 0.12100(14) 0.0267(13) Uani 1 1 d . . . . .
H18M H 1.1934 0.3347 0.0984 0.040 Uiso 1 1 calc R U . . .
H18N H 1.2517 0.2239 0.1154 0.040 Uiso 1 1 calc R U . . .
H18O H 1.1989 0.3130 0.1463 0.040 Uiso 1 1 calc R U . . .
C176 C 1.2740(4) 0.2231(4) -0.03041(16) 0.0372(15) Uani 1 1 d . . . . .
H17A H 1.3366 0.1953 -0.0499 0.056 Uiso 1 1 calc R U . . .
H17B H 1.2874 0.2474 -0.0069 0.056 Uiso 1 1 calc R U . . .
H17C H 1.2192 0.2776 -0.0436 0.056 Uiso 1 1 calc R U . . .
C175 C 1.3299(4) 0.0547(4) 0.00229(16) 0.0350(14) Uani 1 1 d . . . . .
H17D H 1.3908 0.0294 -0.0181 0.053 Uiso 1 1 calc R U . . .
H17E H 1.3094 0.0029 0.0107 0.053 Uiso 1 1 calc R U . . .
H17F H 1.3459 0.0757 0.0260 0.053 Uiso 1 1 calc R U . . .
C41 C 0.4696(4) 0.2936(3) 0.27423(13) 0.0137(10) Uani 1 1 d . . . . .
C42 C 0.4909(3) 0.3003(3) 0.31380(12) 0.0130(10) Uani 1 1 d . . . . .
C43 C 0.4347(4) 0.2822(3) 0.34892(13) 0.0160(11) Uani 1 1 d . . . . .
H43 H 0.4500 0.2881 0.3749 0.019 Uiso 1 1 calc R U . . .
C44 C 0.3579(4) 0.2562(3) 0.34663(13) 0.0169(11) Uani 1 1 d . . . . .
C45 C 0.3418(4) 0.2454(3) 0.30744(13) 0.0178(11) Uani 1 1 d . . . . .
H45 H 0.2913 0.2250 0.3052 0.021 Uiso 1 1 calc R U . . .
C46 C 0.3937(4) 0.2622(3) 0.27146(13) 0.0166(11) Uani 1 1 d . . . . .
C47 C 0.3697(4) 0.2474(3) 0.22984(13) 0.0168(11) Uani 1 1 d . . . . .
C48 C 0.4679(4) 0.1690(3) 0.20596(13) 0.0201(11) Uani 1 1 d . . . . .
H48A H 0.4530 0.1619 0.1791 0.030 Uiso 1 1 calc R U . . .
H48B H 0.4908 0.1059 0.2210 0.030 Uiso 1 1 calc R U . . .
H48C H 0.5221 0.1897 0.2027 0.030 Uiso 1 1 calc R U . . .
C49 C 0.3299(4) 0.3457(4) 0.20516(14) 0.0220(12) Uani 1 1 d . . . . .
H49A H 0.3818 0.3694 0.2014 0.033 Uiso 1 1 calc R U . . .
H49B H 0.2663 0.3946 0.2199 0.033 Uiso 1 1 calc R U . . .
H49C H 0.3163 0.3356 0.1785 0.033 Uiso 1 1 calc R U . . .
C50 C 0.2873(4) 0.2123(4) 0.23412(14) 0.0226(12) Uani 1 1 d . . . . .
H50A H 0.2749 0.2036 0.2070 0.034 Uiso 1 1 calc R U . . .
H50B H 0.2234 0.2614 0.2486 0.034 Uiso 1 1 calc R U . . .
H50C H 0.3108 0.1495 0.2494 0.034 Uiso 1 1 calc R U . . .
C51 C 0.2939(4) 0.2421(4) 0.38561(13) 0.0205(11) Uani 1 1 d . . . . .
C52 C 0.3651(4) 0.1729(4) 0.41600(14) 0.0268(13) Uani 1 1 d . . . . .
H52A H 0.4053 0.1072 0.4046 0.040 Uiso 1 1 calc R U . . .
H52B H 0.3239 0.1690 0.4415 0.040 Uiso 1 1 calc R U . . .
H52C H 0.4117 0.1983 0.4214 0.040 Uiso 1 1 calc R U . . .
C53 C 0.2243(4) 0.3439(4) 0.40476(14) 0.0243(12) Uani 1 1 d . . . . .
H53A H 0.1772 0.3872 0.3856 0.036 Uiso 1 1 calc R U . . .
H53B H 0.2671 0.3731 0.4107 0.036 Uiso 1 1 calc R U . . .
H53C H 0.1847 0.3360 0.4300 0.036 Uiso 1 1 calc R U . . .
C54 C 0.2260(4) 0.1979(4) 0.37621(14) 0.0259(13) Uani 1 1 d . . . . .
H54A H 0.1737 0.2452 0.3598 0.039 Uiso 1 1 calc R U . . .
H54B H 0.1925 0.1828 0.4018 0.039 Uiso 1 1 calc R U . . .
H54C H 0.2685 0.1373 0.3611 0.039 Uiso 1 1 calc R U . . .
C55 C 0.7071(4) 0.3542(3) 0.31765(12) 0.0158(11) Uani 1 1 d . . . . .
C56 C 0.7973(4) 0.2750(4) 0.33079(13) 0.0215(12) Uani 1 1 d . . . . .
H56 H 0.8232 0.2034 0.3261 0.026 Uiso 1 1 calc R U . . .
C57 C 0.8432(4) 0.3171(4) 0.35217(13) 0.0236(12) Uani 1 1 d . . . . .
H57 H 0.9084 0.2797 0.3647 0.028 Uiso 1 1 calc R U . . .
C58 C 0.7836(4) 0.4189(4) 0.35217(13) 0.0247(13) Uani 1 1 d . . . . .
H58 H 0.7986 0.4666 0.3648 0.030 Uiso 1 1 calc R U . . .
C59 C 0.8606(4) 0.4729(4) 0.25650(12) 0.0176(5) Uani 1 1 d . . . . .
H59 H 0.8310 0.5447 0.2616 0.021 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O12 2.145(3) . ?
Y1 O11 2.162(3) . ?
Y1 O23 2.290(3) . ?
Y1 O13 2.313(3) . ?
Y1 N11 2.436(4) . ?
Y1 N12 2.439(4) . ?
Y1 Y2 3.7524(7) . ?
Fe1 C147 2.036(4) . ?
Fe1 C143 2.037(4) . ?
Fe1 C144 2.043(4) . ?
Fe1 C142 2.048(5) . ?
Fe1 C151 2.049(5) . ?
Fe1 C150 2.050(5) . ?
Fe1 C145 2.053(5) . ?
Fe1 C148 2.053(5) . ?
Fe1 C146 2.054(5) . ?
Fe1 C149 2.058(5) . ?
Y3 O31 2.168(3) . ?
Y3 O32 2.169(3) . ?
Y3 O33 2.315(3) . ?
Y3 O33 2.316(3) 2_576 ?
Y3 N32 2.447(4) . ?
Y3 N31 2.451(4) . ?
Y3 Y3 3.8064(10) 2_576 ?
Fe3 C110 2.032(4) . ?
Fe3 C115 2.035(5) . ?
Fe3 C113 2.039(5) . ?
Fe3 C119 2.040(5) . ?
Fe3 C118 2.043(5) . ?
Fe3 C114 2.048(4) . ?
Fe3 C116 2.050(4) . ?
Fe3 C117 2.056(4) . ?
Fe3 C111 2.056(4) . ?
Fe3 C112 2.058(5) . ?
C60 C85 1.377(6) . ?
C60 C90 1.449(6) . ?
C60 C87 1.560(6) . ?
C61 C196 1.419(7) . ?
C61 N21 1.421(6) . ?
C61 C59 1.430(6) . ?
C61 Fe2 2.041(4) . ?
C62 C91 1.415(6) . ?
C62 C90 1.431(6) . ?
C62 C32 1.444(6) . ?
C63 C127 1.388(6) . ?
C63 C131 1.424(7) . ?
C63 C126 1.542(6) . ?
C64 C91 1.368(6) . ?
C64 C85 1.415(6) . ?
C64 C84 1.534(6) . ?
C65 C100 1.368(6) . ?
C65 C98 1.401(6) . ?
C65 H65 0.9500 . ?
C66 C73 1.377(6) . ?
C66 C74 1.418(6) . ?
C66 H66 0.9500 . ?
C68 C71 1.557(6) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C71 1.526(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.526(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C73 1.533(6) . ?
C72 C76 1.377(6) . ?
C72 C73 1.420(6) . ?
C72 H72 0.9500 . ?
C74 C75 1.427(6) . ?
C74 C21 1.435(6) . ?
C75 O21 1.312(5) . ?
C75 C76 1.424(6) . ?
C76 C79 1.540(6) . ?
C77 C79 1.542(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.537(6) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.525(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C84 1.521(7) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C84 1.538(7) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.534(7) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C85 H85 0.9500 . ?
C86 C87 1.541(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.522(6) . ?
C87 C89 1.534(7) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 O32 1.303(5) . ?
C91 H91 0.9500 . ?
C92 C94 1.522(7) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.532(7) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.535(7) . ?
C94 C96 1.547(6) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C99 1.373(6) . ?
C96 C97 1.426(6) . ?
C97 O31 1.319(5) . ?
C97 C98 1.428(6) . ?
C98 C31 1.439(6) . ?
C99 C100 1.417(6) . ?
C99 H99 0.9500 . ?
C100 C101 1.541(7) . ?
C101 C103 1.520(7) . ?
C101 C104 1.530(6) . ?
C101 C102 1.532(7) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 C33 1.384(7) . ?
C105 C106 1.386(7) . ?
C105 H105 0.9500 . ?
C106 C107 1.376(8) . ?
C106 H106 0.9500 . ?
C107 C108 1.390(8) . ?
C107 H107 0.9500 . ?
C108 C109 1.392(7) . ?
C108 H108 0.9500 . ?
C109 C33 1.384(6) . ?
C109 H109 0.9500 . ?
C110 C114 1.421(6) . ?
C110 C111 1.426(6) . ?
C110 N32 1.444(5) . ?
C111 C112 1.432(6) . ?
C111 H111 1.0000 . ?
C112 C113 1.412(7) . ?
C112 H112 1.0000 . ?
C113 C114 1.434(6) . ?
C113 H113 1.0000 . ?
C114 H114 1.0000 . ?
C115 C116 1.432(6) . ?
C115 C119 1.435(7) . ?
C115 H115 1.0000 . ?
C116 C117 1.396(7) . ?
C116 H116 1.0000 . ?
C117 C118 1.433(6) . ?
C117 H117 1.0000 . ?
C118 C119 1.416(7) . ?
C118 H118 1.0000 . ?
C119 N31 1.423(5) . ?
C120 C122 1.524(8) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C122 1.536(8) . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C128 1.518(7) . ?
C122 C123 1.533(8) . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 C126 1.536(7) . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C125 C126 1.542(6) . ?
C125 H12M 0.9800 . ?
C125 H12N 0.9800 . ?
C125 H12O 0.9800 . ?
C126 C182 1.550(6) . ?
C127 C128 1.418(7) . ?
C127 H127 0.9500 . ?
C128 C129 1.366(7) . ?
C129 C130 1.407(6) . ?
C129 H129 0.9500 . ?
C130 C131 1.421(6) . ?
C130 C12 1.438(7) . ?
C131 O12 1.310(5) . ?
C132 C136 1.378(7) . ?
C132 C133 1.383(7) . ?
C132 H132 0.9500 . ?
C133 C13 1.396(6) . ?
C133 H133 0.9500 . ?
C134 C135 1.381(6) . ?
C134 C13 1.392(6) . ?
C134 H134 0.9500 . ?
C135 C136 1.389(7) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C137 C23 1.386(6) . ?
C137 C141 1.396(7) . ?
C137 H137 0.9500 . ?
C138 C139 1.385(7) . ?
C138 C23 1.405(6) . ?
C138 H138 0.9500 . ?
C139 C140 1.388(7) . ?
C139 H139 0.9500 . ?
C140 C141 1.378(7) . ?
C140 H140 0.9500 . ?
C141 H141 0.9500 . ?
C142 C143 1.407(6) . ?
C142 C146 1.422(7) . ?
C142 H142 1.0000 . ?
C143 C144 1.423(7) . ?
C143 H143 1.0000 . ?
C144 N12 1.428(6) . ?
C144 C145 1.429(6) . ?
C145 C146 1.431(7) . ?
C145 H145 1.0000 . ?
C146 H146 1.0000 . ?
C147 C148 1.405(6) . ?
C147 C151 1.432(7) . ?
C147 H147 1.0000 . ?
C148 C149 1.416(6) . ?
C148 H148 1.0000 . ?
C149 C150 1.426(7) . ?
C149 N11 1.434(6) . ?
C150 C151 1.428(6) . ?
C150 H150 1.0000 . ?
C151 H151 1.0000 . ?
O11 C190 1.309(5) . ?
C11 N11 1.297(6) . ?
C11 C195 1.437(6) . ?
C11 H11 0.9500 . ?
C12 N12 1.305(6) . ?
C12 H12 0.9500 . ?
C196 C193 1.419(6) . ?
C196 Fe2 2.036(4) . ?
C196 H196 1.0000 . ?
O13 C13 1.374(5) . ?
O13 Y2 2.286(3) . ?
C195 C185 1.408(6) . ?
C195 C190 1.426(6) . ?
C194 C188 1.375(6) . ?
C194 C190 1.435(7) . ?
C194 C187 1.541(6) . ?
C193 C189 1.410(6) . ?
C193 Fe2 2.046(5) . ?
C193 H193 1.0000 . ?
C192 C55 1.419(6) . ?
C192 C58 1.441(6) . ?
C192 Fe2 2.039(5) . ?
C192 H192 1.0000 . ?
C191 C185 1.383(6) . ?
C191 C188 1.405(6) . ?
C191 C184 1.529(6) . ?
O21 Y2 2.141(3) . ?
C21 N21 1.313(6) . ?
C21 H21 0.9500 . ?
N21 Y2 2.457(4) . ?
O22 C41 1.308(5) . ?
O22 Y2 2.156(3) . ?
C22 N22 1.296(5) . ?
C22 C42 1.442(6) . ?
C22 H22 0.9500 . ?
N22 C55 1.452(6) . ?
N22 Y2 2.456(3) . ?
O23 C23 1.375(5) . ?
O23 Y2 2.317(3) . ?
C189 C59 1.419(6) . ?
C189 Fe2 2.048(5) . ?
C189 H189 1.0000 . ?
C188 H188 0.9500 . ?
Fe2 C55 2.038(5) . ?
Fe2 C59 2.038(5) . ?
Fe2 C58 2.045(4) . ?
Fe2 C57 2.048(4) . ?
Fe2 C56 2.052(5) . ?
C187 C183 1.536(7) . ?
C187 C180 1.537(6) . ?
C187 C186 1.541(6) . ?
C186 H18A 0.9800 . ?
C186 H18B 0.9800 . ?
C186 H18C 0.9800 . ?
C185 H185 0.9500 . ?
C184 C176 1.526(7) . ?
C184 C181 1.539(6) . ?
C184 C175 1.550(7) . ?
C31 N31 1.308(6) . ?
C31 H31 0.9500 . ?
C32 N32 1.288(5) . ?
C32 H32 0.9500 . ?
O33 C33 1.375(5) . ?
O33 Y3 2.316(3) 2_576 ?
C183 H18D 0.9800 . ?
C183 H18E 0.9800 . ?
C183 H18F 0.9800 . ?
C182 H18G 0.9800 . ?
C182 H18H 0.9800 . ?
C182 H18I 0.9800 . ?
C181 H18J 0.9800 . ?
C181 H18K 0.9800 . ?
C181 H18L 0.9800 . ?
C180 H18M 0.9800 . ?
C180 H18N 0.9800 . ?
C180 H18O 0.9800 . ?
C176 H17A 0.9800 . ?
C176 H17B 0.9800 . ?
C176 H17C 0.9800 . ?
C175 H17D 0.9800 . ?
C175 H17E 0.9800 . ?
C175 H17F 0.9800 . ?
C41 C42 1.423(6) . ?
C41 C46 1.432(6) . ?
C42 C43 1.409(6) . ?
C43 C44 1.384(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(6) . ?
C44 C51 1.543(6) . ?
C45 C46 1.389(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.542(6) . ?
C47 C50 1.532(6) . ?
C47 C49 1.544(6) . ?
C47 C48 1.547(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C54 1.531(7) . ?
C51 C52 1.532(7) . ?
C51 C53 1.549(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.423(7) . ?
C56 C57 1.426(7) . ?
C56 H56 1.0000 . ?
C57 C58 1.393(7) . ?
C57 H57 1.0000 . ?
C58 H58 1.0000 . ?
C59 H59 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Y1 O11 88.76(12) . . ?
O12 Y1 O23 97.89(11) . . ?
O11 Y1 O23 106.63(11) . . ?
O12 Y1 O13 167.21(11) . . ?
O11 Y1 O13 99.98(11) . . ?
O23 Y1 O13 70.76(10) . . ?
O12 Y1 N11 90.97(12) . . ?
O11 Y1 N11 76.16(12) . . ?
O23 Y1 N11 170.73(12) . . ?
O13 Y1 N11 100.14(11) . . ?
O12 Y1 N12 73.71(12) . . ?
O11 Y1 N12 157.44(11) . . ?
O23 Y1 N12 90.07(11) . . ?
O13 Y1 N12 99.81(12) . . ?
N11 Y1 N12 89.79(12) . . ?
O12 Y1 Y2 133.19(8) . . ?
O11 Y1 Y2 107.18(8) . . ?
O23 Y1 Y2 35.70(8) . . ?
O13 Y1 Y2 35.08(7) . . ?
N11 Y1 Y2 135.14(9) . . ?
N12 Y1 Y2 95.24(8) . . ?
C147 Fe1 C143 170.2(2) . . ?
C147 Fe1 C144 147.7(2) . . ?
C143 Fe1 C144 40.83(19) . . ?
C147 Fe1 C142 131.34(19) . . ?
C143 Fe1 C142 40.30(18) . . ?
C144 Fe1 C142 68.14(19) . . ?
C147 Fe1 C151 41.03(19) . . ?
C143 Fe1 C151 131.0(2) . . ?
C144 Fe1 C151 170.59(19) . . ?
C142 Fe1 C151 108.4(2) . . ?
C147 Fe1 C150 68.61(19) . . ?
C143 Fe1 C150 108.88(19) . . ?
C144 Fe1 C150 131.86(18) . . ?
C142 Fe1 C150 115.8(2) . . ?
C151 Fe1 C150 40.76(18) . . ?
C147 Fe1 C145 115.12(19) . . ?
C143 Fe1 C145 68.89(19) . . ?
C144 Fe1 C145 40.84(17) . . ?
C142 Fe1 C145 68.6(2) . . ?
C151 Fe1 C145 147.25(19) . . ?
C150 Fe1 C145 170.85(19) . . ?
C147 Fe1 C148 40.20(18) . . ?
C143 Fe1 C148 148.76(18) . . ?
C144 Fe1 C148 116.51(19) . . ?
C142 Fe1 C148 169.98(18) . . ?
C151 Fe1 C148 68.4(2) . . ?
C150 Fe1 C148 68.46(19) . . ?
C145 Fe1 C148 108.5(2) . . ?
C147 Fe1 C146 108.46(19) . . ?
C143 Fe1 C146 68.22(19) . . ?
C144 Fe1 C146 68.22(19) . . ?
C142 Fe1 C146 40.58(19) . . ?
C151 Fe1 C146 115.3(2) . . ?
C150 Fe1 C146 147.6(2) . . ?
C145 Fe1 C146 40.8(2) . . ?
C148 Fe1 C146 131.20(19) . . ?
C147 Fe1 C149 67.72(18) . . ?
C143 Fe1 C149 117.04(18) . . ?
C144 Fe1 C149 109.89(18) . . ?
C142 Fe1 C149 148.50(19) . . ?
C151 Fe1 C149 68.13(18) . . ?
C150 Fe1 C149 40.63(18) . . ?
C145 Fe1 C149 131.7(2) . . ?
C148 Fe1 C149 40.29(17) . . ?
C146 Fe1 C149 170.3(2) . . ?
O31 Y3 O32 86.98(11) . . ?
O31 Y3 O33 93.32(11) . . ?
O32 Y3 O33 116.43(11) . . ?
O31 Y3 O33 162.73(11) . 2_576 ?
O32 Y3 O33 99.43(11) . 2_576 ?
O33 Y3 O33 69.45(12) . 2_576 ?
O31 Y3 N32 100.87(12) . . ?
O32 Y3 N32 75.82(11) . . ?
O33 Y3 N32 161.92(11) . . ?
O33 Y3 N32 96.26(11) 2_576 . ?
O31 Y3 N31 74.93(11) . . ?
O32 Y3 N31 149.83(12) . . ?
O33 Y3 N31 88.99(11) . . ?
O33 Y3 N31 104.94(11) 2_576 . ?
N32 Y3 N31 83.99(12) . . ?
O31 Y3 Y3 128.04(8) . 2_576 ?
O32 Y3 Y3 111.74(8) . 2_576 ?
O33 Y3 Y3 34.73(7) . 2_576 ?
O33 Y3 Y3 34.71(7) 2_576 2_576 ?
N32 Y3 Y3 130.13(9) . 2_576 ?
N31 Y3 Y3 98.41(9) . 2_576 ?
C110 Fe3 C115 125.02(18) . . ?
C110 Fe3 C113 68.65(17) . . ?
C115 Fe3 C113 118.3(2) . . ?
C110 Fe3 C119 106.64(17) . . ?
C115 Fe3 C119 41.24(19) . . ?
C113 Fe3 C119 153.0(2) . . ?
C110 Fe3 C118 119.47(17) . . ?
C115 Fe3 C118 68.8(2) . . ?
C113 Fe3 C118 165.00(18) . . ?
C119 Fe3 C118 40.59(19) . . ?
C110 Fe3 C114 40.77(17) . . ?
C115 Fe3 C114 105.7(2) . . ?
C113 Fe3 C114 41.07(17) . . ?
C119 Fe3 C114 117.91(19) . . ?
C118 Fe3 C114 153.03(17) . . ?
C110 Fe3 C116 163.29(19) . . ?
C115 Fe3 C116 41.03(17) . . ?
C113 Fe3 C116 107.79(19) . . ?
C119 Fe3 C116 68.68(18) . . ?
C118 Fe3 C116 68.14(19) . . ?
C114 Fe3 C116 125.9(2) . . ?
C110 Fe3 C117 155.11(19) . . ?
C115 Fe3 C117 68.37(19) . . ?
C113 Fe3 C117 126.89(18) . . ?
C119 Fe3 C117 68.49(18) . . ?
C118 Fe3 C117 40.94(17) . . ?
C114 Fe3 C117 163.53(18) . . ?
C116 Fe3 C117 39.76(19) . . ?
C110 Fe3 C111 40.84(17) . . ?
C115 Fe3 C111 163.35(17) . . ?
C113 Fe3 C111 68.64(19) . . ?
C119 Fe3 C111 126.13(19) . . ?
C118 Fe3 C111 108.46(19) . . ?
C114 Fe3 C111 68.85(19) . . ?
C116 Fe3 C111 154.67(18) . . ?
C117 Fe3 C111 121.10(19) . . ?
C110 Fe3 C112 68.32(17) . . ?
C115 Fe3 C112 153.51(19) . . ?
C113 Fe3 C112 40.33(19) . . ?
C119 Fe3 C112 164.7(2) . . ?
C118 Fe3 C112 128.1(2) . . ?
C114 Fe3 C112 68.43(19) . . ?
C116 Fe3 C112 120.28(18) . . ?
C117 Fe3 C112 109.59(19) . . ?
C111 Fe3 C112 40.75(17) . . ?
C85 C60 C90 118.7(4) . . ?
C85 C60 C87 120.9(4) . . ?
C90 C60 C87 120.5(4) . . ?
C196 C61 N21 123.7(4) . . ?
C196 C61 C59 107.6(4) . . ?
N21 C61 C59 128.2(4) . . ?
C196 C61 Fe2 69.5(2) . . ?
N21 C61 Fe2 120.1(3) . . ?
C59 C61 Fe2 69.4(2) . . ?
C91 C62 C90 120.9(4) . . ?
C91 C62 C32 115.2(4) . . ?
C90 C62 C32 123.3(4) . . ?
C127 C63 C131 118.5(4) . . ?
C127 C63 C126 121.8(4) . . ?
C131 C63 C126 119.7(4) . . ?
C91 C64 C85 115.9(4) . . ?
C91 C64 C84 124.2(4) . . ?
C85 C64 C84 119.9(4) . . ?
C100 C65 C98 122.2(4) . . ?
C100 C65 H65 118.9 . . ?
C98 C65 H65 118.9 . . ?
C73 C66 C74 121.8(4) . . ?
C73 C66 H66 119.1 . . ?
C74 C66 H66 119.1 . . ?
C71 C68 H68A 109.5 . . ?
C71 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C71 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C71 C69 H69A 109.5 . . ?
C71 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C71 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C70 C71 C69 108.2(4) . . ?
C70 C71 C73 111.8(4) . . ?
C69 C71 C73 111.2(4) . . ?
C70 C71 C68 107.5(4) . . ?
C69 C71 C68 109.3(4) . . ?
C73 C71 C68 108.8(4) . . ?
C76 C72 C73 124.3(4) . . ?
C76 C72 H72 117.8 . . ?
C73 C72 H72 117.8 . . ?
C66 C73 C72 116.7(4) . . ?
C66 C73 C71 123.6(4) . . ?
C72 C73 C71 119.6(4) . . ?
C66 C74 C75 120.0(4) . . ?
C66 C74 C21 117.1(4) . . ?
C75 C74 C21 122.7(4) . . ?
O21 C75 C76 121.7(4) . . ?
O21 C75 C74 119.9(4) . . ?
C76 C75 C74 118.4(4) . . ?
C72 C76 C75 118.4(4) . . ?
C72 C76 C79 121.9(4) . . ?
C75 C76 C79 119.6(4) . . ?
C79 C77 H77A 109.5 . . ?
C79 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C79 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C78 107.2(4) . . ?
C80 C79 C76 112.9(4) . . ?
C78 C79 C76 108.9(4) . . ?
C80 C79 C77 107.3(4) . . ?
C78 C79 C77 110.6(4) . . ?
C76 C79 C77 109.9(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C84 C81 H81A 109.5 . . ?
C84 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C84 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C84 C82 H82A 109.5 . . ?
C84 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C84 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 C64 109.9(4) . . ?
C81 C84 C83 109.1(4) . . ?
C64 C84 C83 112.3(4) . . ?
C81 C84 C82 109.4(4) . . ?
C64 C84 C82 109.3(4) . . ?
C83 C84 C82 106.9(4) . . ?
C60 C85 C64 125.1(4) . . ?
C60 C85 H85 117.5 . . ?
C64 C85 H85 117.5 . . ?
C87 C86 H86A 109.5 . . ?
C87 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C87 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C89 109.6(4) . . ?
C88 C87 C86 108.6(4) . . ?
C89 C87 C86 107.2(4) . . ?
C88 C87 C60 109.7(4) . . ?
C89 C87 C60 110.8(4) . . ?
C86 C87 C60 111.0(4) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O32 C90 C62 120.2(4) . . ?
O32 C90 C60 123.5(4) . . ?
C62 C90 C60 116.4(4) . . ?
C64 C91 C62 122.6(4) . . ?
C64 C91 H91 118.7 . . ?
C62 C91 H91 118.7 . . ?
C94 C92 H92A 109.5 . . ?
C94 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C94 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 C93 109.7(4) . . ?
C92 C94 C95 108.1(4) . . ?
C93 C94 C95 106.8(4) . . ?
C92 C94 C96 108.9(4) . . ?
C93 C94 C96 111.2(4) . . ?
C95 C94 C96 112.1(4) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C99 C96 C97 117.6(4) . . ?
C99 C96 C94 120.9(4) . . ?
C97 C96 C94 121.4(4) . . ?
O31 C97 C96 122.7(4) . . ?
O31 C97 C98 119.4(4) . . ?
C96 C97 C98 117.8(4) . . ?
C65 C98 C97 120.7(4) . . ?
C65 C98 C31 116.2(4) . . ?
C97 C98 C31 122.9(4) . . ?
C96 C99 C100 125.5(4) . . ?
C96 C99 H99 117.2 . . ?
C100 C99 H99 117.2 . . ?
C65 C100 C99 115.8(4) . . ?
C65 C100 C101 124.1(4) . . ?
C99 C100 C101 120.0(4) . . ?
C103 C101 C104 108.6(4) . . ?
C103 C101 C102 109.9(4) . . ?
C104 C101 C102 107.5(4) . . ?
C103 C101 C100 110.3(4) . . ?
C104 C101 C100 111.5(4) . . ?
C102 C101 C100 109.0(4) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C104 H10G 109.5 . . ?
C101 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C101 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C33 C105 C106 120.2(5) . . ?
C33 C105 H105 119.9 . . ?
C106 C105 H105 119.9 . . ?
C107 C106 C105 120.9(5) . . ?
C107 C106 H106 119.5 . . ?
C105 C106 H106 119.5 . . ?
C106 C107 C108 119.2(5) . . ?
C106 C107 H107 120.4 . . ?
C108 C107 H107 120.4 . . ?
C107 C108 C109 120.0(5) . . ?
C107 C108 H108 120.0 . . ?
C109 C108 H108 120.0 . . ?
C33 C109 C108 120.5(5) . . ?
C33 C109 H109 119.8 . . ?
C108 C109 H109 119.8 . . ?
C114 C110 C111 109.1(4) . . ?
C114 C110 N32 128.3(4) . . ?
C111 C110 N32 122.6(4) . . ?
C114 C110 Fe3 70.2(2) . . ?
C111 C110 Fe3 70.5(2) . . ?
N32 C110 Fe3 127.4(3) . . ?
C110 C111 C112 106.9(4) . . ?
C110 C111 Fe3 68.7(2) . . ?
C112 C111 Fe3 69.7(3) . . ?
C110 C111 H111 126.5 . . ?
C112 C111 H111 126.5 . . ?
Fe3 C111 H111 126.5 . . ?
C113 C112 C111 108.5(4) . . ?
C113 C112 Fe3 69.1(3) . . ?
C111 C112 Fe3 69.6(3) . . ?
C113 C112 H112 125.7 . . ?
C111 C112 H112 125.7 . . ?
Fe3 C112 H112 125.7 . . ?
C112 C113 C114 108.4(4) . . ?
C112 C113 Fe3 70.6(3) . . ?
C114 C113 Fe3 69.8(3) . . ?
C112 C113 H113 125.8 . . ?
C114 C113 H113 125.8 . . ?
Fe3 C113 H113 125.8 . . ?
C110 C114 C113 107.0(4) . . ?
C110 C114 Fe3 69.0(2) . . ?
C113 C114 Fe3 69.1(3) . . ?
C110 C114 H114 126.5 . . ?
C113 C114 H114 126.5 . . ?
Fe3 C114 H114 126.5 . . ?
C116 C115 C119 107.2(4) . . ?
C116 C115 Fe3 70.0(3) . . ?
C119 C115 Fe3 69.6(3) . . ?
C116 C115 H115 126.4 . . ?
C119 C115 H115 126.4 . . ?
Fe3 C115 H115 126.4 . . ?
C117 C116 C115 108.7(4) . . ?
C117 C116 Fe3 70.3(3) . . ?
C115 C116 Fe3 68.9(2) . . ?
C117 C116 H116 125.6 . . ?
C115 C116 H116 125.6 . . ?
Fe3 C116 H116 125.6 . . ?
C116 C117 C118 108.3(4) . . ?
C116 C117 Fe3 69.9(3) . . ?
C118 C117 Fe3 69.1(3) . . ?
C116 C117 H117 125.9 . . ?
C118 C117 H117 125.9 . . ?
Fe3 C117 H117 125.9 . . ?
C119 C118 C117 108.0(5) . . ?
C119 C118 Fe3 69.6(3) . . ?
C117 C118 Fe3 70.0(3) . . ?
C119 C118 H118 126.0 . . ?
C117 C118 H118 126.0 . . ?
Fe3 C118 H118 126.0 . . ?
C118 C119 N31 127.3(4) . . ?
C118 C119 C115 107.9(4) . . ?
N31 C119 C115 124.9(4) . . ?
C118 C119 Fe3 69.8(3) . . ?
N31 C119 Fe3 125.2(3) . . ?
C115 C119 Fe3 69.2(3) . . ?
C122 C120 H12A 109.5 . . ?
C122 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C122 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C122 C121 H12D 109.5 . . ?
C122 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C122 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C128 C122 C120 113.2(5) . . ?
C128 C122 C123 108.6(5) . . ?
C120 C122 C123 108.3(5) . . ?
C128 C122 C121 109.9(5) . . ?
C120 C122 C121 108.2(5) . . ?
C123 C122 C121 108.5(5) . . ?
C122 C123 H12G 109.5 . . ?
C122 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C122 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C126 C124 H12J 109.5 . . ?
C126 C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C126 C124 H12L 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C126 C125 H12M 109.5 . . ?
C126 C125 H12N 109.5 . . ?
H12M C125 H12N 109.5 . . ?
C126 C125 H12O 109.5 . . ?
H12M C125 H12O 109.5 . . ?
H12N C125 H12O 109.5 . . ?
C124 C126 C63 112.6(4) . . ?
C124 C126 C125 107.5(4) . . ?
C63 C126 C125 108.6(4) . . ?
C124 C126 C182 107.8(4) . . ?
C63 C126 C182 110.8(4) . . ?
C125 C126 C182 109.3(4) . . ?
C63 C127 C128 123.8(5) . . ?
C63 C127 H127 118.1 . . ?
C128 C127 H127 118.1 . . ?
C129 C128 C127 115.9(5) . . ?
C129 C128 C122 121.3(5) . . ?
C127 C128 C122 122.8(5) . . ?
C128 C129 C130 123.5(5) . . ?
C128 C129 H129 118.3 . . ?
C130 C129 H129 118.3 . . ?
C129 C130 C131 119.3(4) . . ?
C129 C130 C12 117.9(4) . . ?
C131 C130 C12 121.9(4) . . ?
O12 C131 C130 119.7(4) . . ?
O12 C131 C63 122.0(4) . . ?
C130 C131 C63 118.1(4) . . ?
C136 C132 C133 121.1(5) . . ?
C136 C132 H132 119.5 . . ?
C133 C132 H132 119.5 . . ?
C132 C133 C13 119.8(5) . . ?
C132 C133 H133 120.1 . . ?
C13 C133 H133 120.1 . . ?
C135 C134 C13 119.9(5) . . ?
C135 C134 H134 120.0 . . ?
C13 C134 H134 120.0 . . ?
C134 C135 C136 120.9(5) . . ?
C134 C135 H135 119.6 . . ?
C136 C135 H135 119.6 . . ?
C132 C136 C135 119.0(5) . . ?
C132 C136 H136 120.5 . . ?
C135 C136 H136 120.5 . . ?
C23 C137 C141 120.7(5) . . ?
C23 C137 H137 119.7 . . ?
C141 C137 H137 119.7 . . ?
C139 C138 C23 120.4(5) . . ?
C139 C138 H138 119.8 . . ?
C23 C138 H138 119.8 . . ?
C138 C139 C140 120.4(5) . . ?
C138 C139 H139 119.8 . . ?
C140 C139 H139 119.8 . . ?
C141 C140 C139 119.7(5) . . ?
C141 C140 H140 120.2 . . ?
C139 C140 H140 120.2 . . ?
C140 C141 C137 120.3(5) . . ?
C140 C141 H141 119.9 . . ?
C137 C141 H141 119.9 . . ?
C143 C142 C146 108.4(5) . . ?
C143 C142 Fe1 69.4(3) . . ?
C146 C142 Fe1 69.9(3) . . ?
C143 C142 H142 125.8 . . ?
C146 C142 H142 125.8 . . ?
Fe1 C142 H142 125.8 . . ?
C142 C143 C144 108.1(4) . . ?
C142 C143 Fe1 70.3(3) . . ?
C144 C143 Fe1 69.8(2) . . ?
C142 C143 H143 125.9 . . ?
C144 C143 H143 125.9 . . ?
Fe1 C143 H143 125.9 . . ?
C143 C144 N12 125.5(4) . . ?
C143 C144 C145 108.4(4) . . ?
N12 C144 C145 125.8(4) . . ?
C143 C144 Fe1 69.4(3) . . ?
N12 C144 Fe1 121.6(3) . . ?
C145 C144 Fe1 70.0(3) . . ?
C144 C145 C146 106.9(4) . . ?
C144 C145 Fe1 69.2(3) . . ?
C146 C145 Fe1 69.6(3) . . ?
C144 C145 H145 126.6 . . ?
C146 C145 H145 126.6 . . ?
Fe1 C145 H145 126.6 . . ?
C142 C146 C145 108.2(4) . . ?
C142 C146 Fe1 69.5(3) . . ?
C145 C146 Fe1 69.6(3) . . ?
C142 C146 H146 125.9 . . ?
C145 C146 H146 125.9 . . ?
Fe1 C146 H146 125.9 . . ?
C148 C147 C151 108.7(4) . . ?
C148 C147 Fe1 70.5(3) . . ?
C151 C147 Fe1 70.0(2) . . ?
C148 C147 H147 125.6 . . ?
C151 C147 H147 125.6 . . ?
Fe1 C147 H147 125.6 . . ?
C147 C148 C149 107.9(4) . . ?
C147 C148 Fe1 69.3(3) . . ?
C149 C148 Fe1 70.1(3) . . ?
C147 C148 H148 126.0 . . ?
C149 C148 H148 126.0 . . ?
Fe1 C148 H148 126.0 . . ?
C148 C149 C150 108.6(4) . . ?
C148 C149 N11 127.2(4) . . ?
C150 C149 N11 124.1(4) . . ?
C148 C149 Fe1 69.7(3) . . ?
C150 C149 Fe1 69.4(3) . . ?
N11 C149 Fe1 129.1(3) . . ?
C149 C150 C151 107.4(4) . . ?
C149 C150 Fe1 70.0(3) . . ?
C151 C150 Fe1 69.6(3) . . ?
C149 C150 H150 126.3 . . ?
C151 C150 H150 126.3 . . ?
Fe1 C150 H150 126.3 . . ?
C150 C151 C147 107.3(4) . . ?
C150 C151 Fe1 69.7(3) . . ?
C147 C151 Fe1 69.0(3) . . ?
C150 C151 H151 126.3 . . ?
C147 C151 H151 126.3 . . ?
Fe1 C151 H151 126.3 . . ?
C190 O11 Y1 135.3(3) . . ?
N11 C11 C195 130.0(4) . . ?
N11 C11 H11 115.0 . . ?
C195 C11 H11 115.0 . . ?
C11 N11 C149 114.7(4) . . ?
C11 N11 Y1 120.2(3) . . ?
C149 N11 Y1 122.9(3) . . ?
C131 O12 Y1 141.1(3) . . ?
N12 C12 C130 128.1(4) . . ?
N12 C12 H12 116.0 . . ?
C130 C12 H12 116.0 . . ?
C12 N12 C144 115.6(4) . . ?
C12 N12 Y1 124.6(3) . . ?
C144 N12 Y1 119.8(3) . . ?
C61 C196 C193 108.3(4) . . ?
C61 C196 Fe2 69.8(2) . . ?
C193 C196 Fe2 70.0(3) . . ?
C61 C196 H196 125.9 . . ?
C193 C196 H196 125.9 . . ?
Fe2 C196 H196 125.9 . . ?
C13 O13 Y2 127.8(2) . . ?
C13 O13 Y1 119.6(2) . . ?
Y2 O13 Y1 109.37(12) . . ?
O13 C13 C134 121.1(4) . . ?
O13 C13 C133 119.6(4) . . ?
C134 C13 C133 119.3(4) . . ?
C185 C195 C190 120.6(4) . . ?
C185 C195 C11 116.4(4) . . ?
C190 C195 C11 122.9(4) . . ?
C188 C194 C190 117.9(4) . . ?
C188 C194 C187 121.7(4) . . ?
C190 C194 C187 120.4(4) . . ?
C189 C193 C196 108.0(4) . . ?
C189 C193 Fe2 69.9(3) . . ?
C196 C193 Fe2 69.3(3) . . ?
C189 C193 H193 126.0 . . ?
C196 C193 H193 126.0 . . ?
Fe2 C193 H193 126.0 . . ?
C55 C192 C58 106.5(4) . . ?
C55 C192 Fe2 69.6(3) . . ?
C58 C192 Fe2 69.5(3) . . ?
C55 C192 H192 126.8 . . ?
C58 C192 H192 126.8 . . ?
Fe2 C192 H192 126.8 . . ?
C185 C191 C188 115.8(4) . . ?
C185 C191 C184 123.7(4) . . ?
C188 C191 C184 120.5(4) . . ?
C75 O21 Y2 141.2(3) . . ?
N21 C21 C74 128.2(4) . . ?
N21 C21 H21 115.9 . . ?
C74 C21 H21 115.9 . . ?
C21 N21 C61 116.4(4) . . ?
C21 N21 Y2 124.9(3) . . ?
C61 N21 Y2 118.7(3) . . ?
C41 O22 Y2 142.9(3) . . ?
N22 C22 C42 129.9(4) . . ?
N22 C22 H22 115.1 . . ?
C42 C22 H22 115.1 . . ?
C22 N22 C55 111.2(4) . . ?
C22 N22 Y2 125.1(3) . . ?
C55 N22 Y2 123.6(3) . . ?
C23 O23 Y1 121.0(2) . . ?
C23 O23 Y2 128.0(2) . . ?
Y1 O23 Y2 109.08(12) . . ?
O23 C23 C137 120.9(4) . . ?
O23 C23 C138 120.5(4) . . ?
C137 C23 C138 118.6(4) . . ?
O11 C190 C195 120.9(4) . . ?
O11 C190 C194 121.6(4) . . ?
C195 C190 C194 117.5(4) . . ?
C193 C189 C59 108.5(4) . . ?
C193 C189 Fe2 69.8(3) . . ?
C59 C189 Fe2 69.3(3) . . ?
C193 C189 H189 125.7 . . ?
C59 C189 H189 125.7 . . ?
Fe2 C189 H189 125.7 . . ?
C194 C188 C191 125.6(4) . . ?
C194 C188 H188 117.2 . . ?
C191 C188 H188 117.2 . . ?
O21 Y2 O22 93.48(12) . . ?
O21 Y2 O13 91.52(11) . . ?
O22 Y2 O13 110.38(11) . . ?
O21 Y2 O23 162.20(10) . . ?
O22 Y2 O23 94.24(11) . . ?
O13 Y2 O23 70.75(10) . . ?
O21 Y2 N22 97.45(11) . . ?
O22 Y2 N22 76.31(11) . . ?
O13 Y2 N22 168.53(12) . . ?
O23 Y2 N22 99.95(11) . . ?
O21 Y2 N21 74.08(12) . . ?
O22 Y2 N21 160.21(11) . . ?
O13 Y2 N21 85.73(11) . . ?
O23 Y2 N21 102.15(12) . . ?
N22 Y2 N21 89.85(12) . . ?
O21 Y2 Y1 127.07(8) . . ?
O22 Y2 Y1 104.14(8) . . ?
O13 Y2 Y1 35.55(7) . . ?
O23 Y2 Y1 35.22(7) . . ?
N22 Y2 Y1 134.96(9) . . ?
N21 Y2 Y1 95.65(8) . . ?
C196 Fe2 C55 112.18(18) . . ?
C196 Fe2 C59 68.71(19) . . ?
C55 Fe2 C59 136.56(19) . . ?
C196 Fe2 C192 139.31(19) . . ?
C55 Fe2 C192 40.74(18) . . ?
C59 Fe2 C192 108.8(2) . . ?
C196 Fe2 C61 40.73(18) . . ?
C55 Fe2 C61 109.84(18) . . ?
C59 Fe2 C61 41.05(18) . . ?
C192 Fe2 C61 109.8(2) . . ?
C196 Fe2 C58 179.35(19) . . ?
C55 Fe2 C58 68.29(18) . . ?
C59 Fe2 C58 111.3(2) . . ?
C192 Fe2 C58 41.33(18) . . ?
C61 Fe2 C58 139.7(2) . . ?
C196 Fe2 C193 40.67(17) . . ?
C55 Fe2 C193 141.71(19) . . ?
C59 Fe2 C193 68.43(19) . . ?
C192 Fe2 C193 177.2(2) . . ?
C61 Fe2 C193 68.48(18) . . ?
C58 Fe2 C193 138.69(19) . . ?
C196 Fe2 C57 139.9(2) . . ?
C55 Fe2 C57 68.06(18) . . ?
C59 Fe2 C57 140.39(19) . . ?
C192 Fe2 C57 68.5(2) . . ?
C61 Fe2 C57 177.9(2) . . ?
C58 Fe2 C57 39.8(2) . . ?
C193 Fe2 C57 113.2(2) . . ?
C196 Fe2 C189 68.16(18) . . ?
C55 Fe2 C189 177.11(19) . . ?
C59 Fe2 C189 40.64(18) . . ?
C192 Fe2 C189 137.18(19) . . ?
C61 Fe2 C189 68.42(18) . . ?
C58 Fe2 C189 111.39(19) . . ?
C193 Fe2 C189 40.30(18) . . ?
C57 Fe2 C189 113.67(19) . . ?
C196 Fe2 C56 111.9(2) . . ?
C55 Fe2 C56 40.71(18) . . ?
C59 Fe2 C56 177.3(2) . . ?
C192 Fe2 C56 69.0(2) . . ?
C61 Fe2 C56 137.77(19) . . ?
C58 Fe2 C56 68.1(2) . . ?
C193 Fe2 C56 113.9(2) . . ?
C57 Fe2 C56 40.70(18) . . ?
C189 Fe2 C56 142.08(19) . . ?
C183 C187 C180 107.5(4) . . ?
C183 C187 C194 111.0(4) . . ?
C180 C187 C194 111.5(4) . . ?
C183 C187 C186 109.7(4) . . ?
C180 C187 C186 107.4(4) . . ?
C194 C187 C186 109.6(4) . . ?
C187 C186 H18A 109.5 . . ?
C187 C186 H18B 109.5 . . ?
H18A C186 H18B 109.5 . . ?
C187 C186 H18C 109.5 . . ?
H18A C186 H18C 109.5 . . ?
H18B C186 H18C 109.5 . . ?
C191 C185 C195 122.0(4) . . ?
C191 C185 H185 119.0 . . ?
C195 C185 H185 119.0 . . ?
C176 C184 C191 110.1(4) . . ?
C176 C184 C181 108.8(4) . . ?
C191 C184 C181 112.0(4) . . ?
C176 C184 C175 109.4(4) . . ?
C191 C184 C175 108.8(4) . . ?
C181 C184 C175 107.6(4) . . ?
C97 O31 Y3 143.1(3) . . ?
N31 C31 C98 130.3(4) . . ?
N31 C31 H31 114.9 . . ?
C98 C31 H31 114.9 . . ?
C31 N31 C119 114.1(4) . . ?
C31 N31 Y3 125.0(3) . . ?
C119 N31 Y3 120.9(3) . . ?
C90 O32 Y3 131.7(3) . . ?
N32 C32 C62 129.4(4) . . ?
N32 C32 H32 115.3 . . ?
C62 C32 H32 115.3 . . ?
C32 N32 C110 114.6(4) . . ?
C32 N32 Y3 116.7(3) . . ?
C110 N32 Y3 126.0(3) . . ?
C33 O33 Y3 117.1(3) . . ?
C33 O33 Y3 129.1(3) . 2_576 ?
Y3 O33 Y3 110.55(12) . 2_576 ?
O33 C33 C109 120.2(4) . . ?
O33 C33 C105 120.6(4) . . ?
C109 C33 C105 119.2(5) . . ?
C187 C183 H18D 109.5 . . ?
C187 C183 H18E 109.5 . . ?
H18D C183 H18E 109.5 . . ?
C187 C183 H18F 109.5 . . ?
H18D C183 H18F 109.5 . . ?
H18E C183 H18F 109.5 . . ?
C126 C182 H18G 109.5 . . ?
C126 C182 H18H 109.5 . . ?
H18G C182 H18H 109.5 . . ?
C126 C182 H18I 109.5 . . ?
H18G C182 H18I 109.5 . . ?
H18H C182 H18I 109.5 . . ?
C184 C181 H18J 109.5 . . ?
C184 C181 H18K 109.5 . . ?
H18J C181 H18K 109.5 . . ?
C184 C181 H18L 109.5 . . ?
H18J C181 H18L 109.5 . . ?
H18K C181 H18L 109.5 . . ?
C187 C180 H18M 109.5 . . ?
C187 C180 H18N 109.5 . . ?
H18M C180 H18N 109.5 . . ?
C187 C180 H18O 109.5 . . ?
H18M C180 H18O 109.5 . . ?
H18N C180 H18O 109.5 . . ?
C184 C176 H17A 109.5 . . ?
C184 C176 H17B 109.5 . . ?
H17A C176 H17B 109.5 . . ?
C184 C176 H17C 109.5 . . ?
H17A C176 H17C 109.5 . . ?
H17B C176 H17C 109.5 . . ?
C184 C175 H17D 109.5 . . ?
C184 C175 H17E 109.5 . . ?
H17D C175 H17E 109.5 . . ?
C184 C175 H17F 109.5 . . ?
H17D C175 H17F 109.5 . . ?
H17E C175 H17F 109.5 . . ?
O22 C41 C42 120.1(4) . . ?
O22 C41 C46 122.3(4) . . ?
C42 C41 C46 117.6(4) . . ?
C43 C42 C41 120.9(4) . . ?
C43 C42 C22 114.8(4) . . ?
C41 C42 C22 124.3(4) . . ?
C44 C43 C42 122.0(4) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C43 C44 C45 116.1(4) . . ?
C43 C44 C51 120.8(4) . . ?
C45 C44 C51 123.2(4) . . ?
C46 C45 C44 125.3(4) . . ?
C46 C45 H45 117.4 . . ?
C44 C45 H45 117.4 . . ?
C45 C46 C41 118.1(4) . . ?
C45 C46 C47 120.7(4) . . ?
C41 C46 C47 121.2(4) . . ?
C50 C47 C46 112.4(4) . . ?
C50 C47 C49 107.6(4) . . ?
C46 C47 C49 109.8(4) . . ?
C50 C47 C48 107.6(4) . . ?
C46 C47 C48 109.7(4) . . ?
C49 C47 C48 109.7(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C54 C51 C52 108.2(4) . . ?
C54 C51 C44 111.4(4) . . ?
C52 C51 C44 110.1(4) . . ?
C54 C51 C53 108.8(4) . . ?
C52 C51 C53 109.7(4) . . ?
C44 C51 C53 108.5(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C192 C55 C56 109.2(4) . . ?
C192 C55 N22 125.9(4) . . ?
C56 C55 N22 124.9(4) . . ?
C192 C55 Fe2 69.7(3) . . ?
C56 C55 Fe2 70.2(3) . . ?
N22 C55 Fe2 128.5(3) . . ?
C55 C56 C57 106.8(5) . . ?
C55 C56 Fe2 69.1(3) . . ?
C57 C56 Fe2 69.5(3) . . ?
C55 C56 H56 126.6 . . ?
C57 C56 H56 126.6 . . ?
Fe2 C56 H56 126.6 . . ?
C58 C57 C56 109.1(4) . . ?
C58 C57 Fe2 70.0(3) . . ?
C56 C57 Fe2 69.8(2) . . ?
C58 C57 H57 125.5 . . ?
C56 C57 H57 125.5 . . ?
Fe2 C57 H57 125.5 . . ?
C57 C58 C192 108.5(4) . . ?
C57 C58 Fe2 70.2(3) . . ?
C192 C58 Fe2 69.1(2) . . ?
C57 C58 H58 125.7 . . ?
C192 C58 H58 125.7 . . ?
Fe2 C58 H58 125.7 . . ?
C189 C59 C61 107.6(4) . . ?
C189 C59 Fe2 70.1(3) . . ?
C61 C59 Fe2 69.6(3) . . ?
C189 C59 H59 126.2 . . ?
C61 C59 H59 126.2 . . ?
Fe2 C59 H59 126.2 . . ?

_refine_diff_density_max         1.623
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.110

_shelxl_version_number           2013-4




