#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:25:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179059 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302173.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302173
loop_
_publ_author_name
'Erin M. Broderick'
'Paula L. Diaconescu'
_publ_section_title
;
Cerium(IV) Catalysts for the Ring-Opening Polymerization of Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4701
_journal_page_last               4706
_journal_paper_doi               10.1021/ic802047u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C48 H67 Fe N2 O4 Y'
_chemical_formula_sum            'C48 H67 Fe N2 O4 Y'
_chemical_formula_weight         880.80
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.440(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.379(3)
_cell_length_b                   10.4326(16)
_cell_length_c                   24.566(4)
_cell_measurement_reflns_used    2375
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      3.84
_cell_volume                     4653.9(13)
_computing_cell_refinement       'Bruker APEX11'
_computing_data_collection       'Bruker APEX11'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40635
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.8830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.660
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         11496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0589P)²+8.5760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                7312
_reflns_number_total             11496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802047u_si_002_2.cif
_cod_data_source_block           Y(salfen)(OtBu)(THF)
_cod_original_cell_volume        4653.9(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4302173
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.47920(2) 0.04688(4) 0.180298(17) 0.02527(11) Uani 1 1 d . . .
Fe1 Fe 0.61034(3) 0.23243(6) 0.11290(2) 0.02233(14) Uani 1 1 d . . .
C5 C 0.5705(2) 0.0683(5) 0.0679(2) 0.0375(11) Uani 1 1 d . . .
H5A H 0.5778 -0.0205 0.0843 0.045 Uiso 1 1 calc R . .
N2 N 0.59804(16) 0.1498(3) 0.23327(13) 0.0226(7) Uani 1 1 d . . .
N1 N 0.45030(16) 0.1152(3) 0.08037(14) 0.0231(7) Uani 1 1 d . . .
O2 O 0.49248(14) 0.0259(3) 0.27154(11) 0.0252(6) Uani 1 1 d . . .
O1 O 0.36164(13) 0.0152(3) 0.13956(11) 0.0240(6) Uani 1 1 d . . .
O4 O 0.44030(15) 0.2655(3) 0.19322(11) 0.0267(6) Uani 1 1 d . . .
O3 O 0.53177(15) -0.1166(3) 0.17018(13) 0.0331(7) Uani 1 1 d . . .
C37 C 0.7258(2) -0.0365(4) 0.48986(16) 0.0266(9) Uani 1 1 d . . .
C6 C 0.6321(2) 0.2239(4) 0.20155(16) 0.0237(8) Uani 1 1 d . . .
C27 C 0.61869(19) 0.0530(4) 0.32923(16) 0.0209(8) Uani 1 1 d . . .
C31 C 0.6646(2) -0.0176(4) 0.43065(16) 0.0228(8) Uani 1 1 d . . .
C32 C 0.6760(2) 0.0375(4) 0.38348(16) 0.0214(8) Uani 1 1 d . . .
H32A H 0.7241 0.0660 0.3875 0.026 Uiso 1 1 calc R . .
C10 C 0.6968(2) 0.1921(5) 0.18868(18) 0.0327(10) Uani 1 1 d . . .
H10A H 0.7250 0.1099 0.1984 0.039 Uiso 1 1 calc R . .
C28 C 0.5463(2) 0.0105(4) 0.32162(16) 0.0212(8) Uani 1 1 d . . .
C29 C 0.5332(2) -0.0465(4) 0.37024(16) 0.0218(8) Uani 1 1 d . . .
C17 C 0.3060(2) 0.0318(4) 0.09105(16) 0.0213(8) Uani 1 1 d . . .
C3 C 0.5876(3) 0.2547(6) 0.02564(18) 0.0460(14) Uani 1 1 d . . .
H3A H 0.6090 0.3216 0.0071 0.055 Uiso 1 1 calc R . .
C14 C 0.1863(2) 0.0592(4) -0.01682(19) 0.0310(10) Uani 1 1 d . . .
C1 C 0.5107(2) 0.1499(4) 0.06368(17) 0.0286(9) Uani 1 1 d . . .
C18 C 0.2185(2) -0.0611(5) 0.13968(19) 0.0348(10) Uani 1 1 d . . .
C39 C 0.7386(2) -0.1807(4) 0.50109(19) 0.0351(10) Uani 1 1 d . . .
H39A H 0.7501 -0.2200 0.4690 0.053 Uiso 1 1 calc R . .
H39B H 0.6940 -0.2200 0.5039 0.053 Uiso 1 1 calc R . .
H39C H 0.7798 -0.1941 0.5376 0.053 Uiso 1 1 calc R . .
C30 C 0.5922(2) -0.0597(4) 0.42159(17) 0.0241(8) Uani 1 1 d . . .
H30A H 0.5833 -0.1002 0.4532 0.029 Uiso 1 1 calc R . .
C15 C 0.1764(2) 0.0113(4) 0.03369(19) 0.0293(9) Uani 1 1 d . . .
H15A H 0.1278 -0.0109 0.0312 0.035 Uiso 1 1 calc R . .
C26 C 0.6391(2) 0.1190(4) 0.28534(16) 0.0217(8) Uani 1 1 d . . .
H26A H 0.6894 0.1428 0.2963 0.026 Uiso 1 1 calc R . .
C12 C 0.3158(2) 0.0848(4) 0.04134(17) 0.0224(8) Uani 1 1 d . . .
C22 C 0.1201(2) 0.0685(4) -0.0741(2) 0.0394(12) Uani 1 1 d . . .
C11 C 0.3867(2) 0.1222(4) 0.03946(17) 0.0254(9) Uani 1 1 d . . .
H11A H 0.3865 0.1563 0.0036 0.031 Uiso 1 1 calc R . .
C35 C 0.4029(2) 0.0268(4) 0.3512(2) 0.0349(11) Uani 1 1 d . . .
H35A H 0.4003 0.0647 0.3140 0.052 Uiso 1 1 calc R . .
H35B H 0.4219 0.0905 0.3822 0.052 Uiso 1 1 calc R . .
H35C H 0.3537 -0.0006 0.3490 0.052 Uiso 1 1 calc R . .
C2 C 0.5219(2) 0.2669(5) 0.03822(18) 0.0403(12) Uani 1 1 d . . .
H2A H 0.4890 0.3437 0.0303 0.048 Uiso 1 1 calc R . .
C40 C 0.7021(2) 0.0241(5) 0.53741(18) 0.0411(12) Uani 1 1 d . . .
H40A H 0.6927 0.1157 0.5294 0.062 Uiso 1 1 calc R . .
H40B H 0.7414 0.0131 0.5752 0.062 Uiso 1 1 calc R . .
H40C H 0.6572 -0.0178 0.5380 0.062 Uiso 1 1 calc R . .
C36 C 0.4530(2) -0.1519(4) 0.42071(19) 0.0327(10) Uani 1 1 d . . .
H36A H 0.4877 -0.2237 0.4316 0.049 Uiso 1 1 calc R . .
H36B H 0.4031 -0.1831 0.4145 0.049 Uiso 1 1 calc R . .
H36C H 0.4668 -0.0879 0.4519 0.049 Uiso 1 1 calc R . .
C38 C 0.7977(2) 0.0278(4) 0.49175(19) 0.0333(10) Uani 1 1 d . . .
H38A H 0.7888 0.1192 0.4829 0.050 Uiso 1 1 calc R . .
H38B H 0.8153 -0.0123 0.4630 0.050 Uiso 1 1 calc R . .
H38C H 0.8348 0.0176 0.5306 0.050 Uiso 1 1 calc R . .
C13 C 0.2556(2) 0.0964(4) -0.01140(18) 0.0278(9) Uani 1 1 d . . .
H13A H 0.2639 0.1314 -0.0443 0.033 Uiso 1 1 calc R . .
C16 C 0.2325(2) -0.0055(4) 0.08666(18) 0.0261(9) Uani 1 1 d . . .
C20 C 0.2614(3) -0.1866(5) 0.1596(2) 0.0391(11) Uani 1 1 d . . .
H20A H 0.2432 -0.2513 0.1290 0.059 Uiso 1 1 calc R . .
H20B H 0.2545 -0.2172 0.1950 0.059 Uiso 1 1 calc R . .
H20C H 0.3139 -0.1713 0.1674 0.059 Uiso 1 1 calc R . .
C47 C 0.4325(3) 0.4543(5) 0.2417(2) 0.0440(12) Uani 1 1 d . . .
H47A H 0.4716 0.5095 0.2369 0.053 Uiso 1 1 calc R . .
H47B H 0.4186 0.4871 0.2743 0.053 Uiso 1 1 calc R . .
C34 C 0.4262(2) -0.1905(4) 0.31580(19) 0.0345(10) Uani 1 1 d . . .
H34A H 0.4587 -0.2655 0.3250 0.052 Uiso 1 1 calc R . .
H34B H 0.4253 -0.1532 0.2789 0.052 Uiso 1 1 calc R . .
H34C H 0.3763 -0.2165 0.3125 0.052 Uiso 1 1 calc R . .
C33 C 0.4551(2) -0.0905(4) 0.36443(17) 0.0249(9) Uani 1 1 d . . .
C7 C 0.6094(2) 0.3491(4) 0.17960(18) 0.0323(10) Uani 1 1 d . . .
H7A H 0.5660 0.3969 0.1821 0.039 Uiso 1 1 calc R . .
C8 C 0.6606(3) 0.3949(4) 0.15426(19) 0.0357(11) Uani 1 1 d . . .
H8A H 0.6589 0.4807 0.1357 0.043 Uiso 1 1 calc R . .
C9 C 0.7134(2) 0.2997(5) 0.15926(18) 0.0356(11) Uani 1 1 d . . .
H9A H 0.7556 0.3059 0.1449 0.043 Uiso 1 1 calc R . .
C41 C 0.5668(3) -0.2376(5) 0.1764(2) 0.0437(12) Uani 1 1 d . . .
C4 C 0.6176(3) 0.1330(6) 0.0438(2) 0.0480(14) Uani 1 1 d . . .
H4A H 0.6637 0.0976 0.0401 0.058 Uiso 1 1 calc R . .
C44 C 0.5807(3) -0.2863(5) 0.2367(2) 0.0564(15) Uani 1 1 d . . .
H44A H 0.5338 -0.2929 0.2434 0.085 Uiso 1 1 calc R . .
H44B H 0.6134 -0.2268 0.2649 0.085 Uiso 1 1 calc R . .
H44C H 0.6039 -0.3710 0.2412 0.085 Uiso 1 1 calc R . .
C19 C 0.2418(3) 0.0370(5) 0.1900(2) 0.0452(12) Uani 1 1 d . . .
H19A H 0.2947 0.0541 0.2014 0.068 Uiso 1 1 calc R . .
H19B H 0.2311 0.0021 0.2232 0.068 Uiso 1 1 calc R . .
H19C H 0.2143 0.1169 0.1772 0.068 Uiso 1 1 calc R . .
C46 C 0.3663(3) 0.4457(6) 0.1859(2) 0.0656(18) Uani 1 1 d . . .
H46A H 0.3213 0.4236 0.1942 0.079 Uiso 1 1 calc R . .
H46B H 0.3582 0.5280 0.1645 0.079 Uiso 1 1 calc R . .
C24 C 0.1467(3) 0.0877(5) -0.1256(2) 0.0522(14) Uani 1 1 d . . .
H24A H 0.1044 0.0842 -0.1621 0.078 Uiso 1 1 calc R . .
H24B H 0.1817 0.0198 -0.1255 0.078 Uiso 1 1 calc R . .
H24C H 0.1709 0.1714 -0.1222 0.078 Uiso 1 1 calc R . .
C25 C 0.0754(3) -0.0561(5) -0.0852(2) 0.0644(18) Uani 1 1 d . . .
H25A H 0.0570 -0.0710 -0.0533 0.097 Uiso 1 1 calc R . .
H25B H 0.1068 -0.1279 -0.0875 0.097 Uiso 1 1 calc R . .
H25C H 0.0337 -0.0492 -0.1219 0.097 Uiso 1 1 calc R . .
C45 C 0.3854(3) 0.3421(5) 0.1519(2) 0.0503(14) Uani 1 1 d . . .
H45A H 0.3414 0.2898 0.1311 0.060 Uiso 1 1 calc R . .
H45B H 0.4049 0.3790 0.1230 0.060 Uiso 1 1 calc R . .
C48 C 0.4559(3) 0.3179(5) 0.2506(2) 0.0444(12) Uani 1 1 d . . .
H48A H 0.5092 0.3115 0.2735 0.053 Uiso 1 1 calc R . .
H48B H 0.4281 0.2714 0.2714 0.053 Uiso 1 1 calc R . .
C21 C 0.1367(2) -0.0918(6) 0.1262(2) 0.0554(15) Uani 1 1 d . . .
H21A H 0.1198 -0.1516 0.0934 0.083 Uiso 1 1 calc R . .
H21B H 0.1079 -0.0126 0.1162 0.083 Uiso 1 1 calc R . .
H21C H 0.1302 -0.1309 0.1604 0.083 Uiso 1 1 calc R . .
C23 C 0.0704(2) 0.1796(5) -0.0716(2) 0.0489(13) Uani 1 1 d . . .
H23A H 0.0530 0.1668 -0.0390 0.073 Uiso 1 1 calc R . .
H23B H 0.0281 0.1836 -0.1079 0.073 Uiso 1 1 calc R . .
H23C H 0.0982 0.2601 -0.0660 0.073 Uiso 1 1 calc R . .
C43 C 0.5149(4) -0.3246(5) 0.1317(2) 0.070(2) Uani 1 1 d . . .
H43A H 0.4680 -0.3296 0.1383 0.106 Uiso 1 1 calc R . .
H43B H 0.5366 -0.4104 0.1349 0.106 Uiso 1 1 calc R . .
H43C H 0.5065 -0.2904 0.0927 0.106 Uiso 1 1 calc R . .
C42 C 0.6403(3) -0.2242(6) 0.1669(4) 0.082(2) Uani 1 1 d . . .
H42A H 0.6313 -0.2047 0.1260 0.122 Uiso 1 1 calc R . .
H42B H 0.6679 -0.3047 0.1774 0.122 Uiso 1 1 calc R . .
H42C H 0.6689 -0.1547 0.1913 0.122 Uiso 1 1 calc R . .
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'
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
O3 Y1 O1 107.71(11) . . ?
O3 Y1 O2 99.01(11) . . ?
O1 Y1 O2 100.79(10) . . ?
O3 Y1 N1 94.05(12) . . ?
O1 Y1 N1 75.16(10) . . ?
O2 Y1 N1 166.94(11) . . ?
O3 Y1 O4 167.89(10) . . ?
O1 Y1 O4 83.16(10) . . ?
O2 Y1 O4 83.77(10) . . ?
N1 Y1 O4 83.42(10) . . ?
O3 Y1 N2 90.81(11) . . ?
O1 Y1 N2 161.47(11) . . ?
O2 Y1 N2 75.35(10) . . ?
N1 Y1 N2 104.45(10) . . ?
O4 Y1 N2 78.43(10) . . ?
C4 Fe1 C5 40.79(18) . . ?
C4 Fe1 C8 132.76(18) . . ?
C5 Fe1 C8 173.03(17) . . ?
C4 Fe1 C3 40.2(2) . . ?
C5 Fe1 C3 68.0(2) . . ?
C8 Fe1 C3 108.56(19) . . ?
C4 Fe1 C7 173.39(19) . . ?
C5 Fe1 C7 145.73(17) . . ?
C8 Fe1 C7 40.81(16) . . ?
C3 Fe1 C7 135.5(2) . . ?
C4 Fe1 C9 107.51(18) . . ?
C5 Fe1 C9 134.51(19) . . ?
C8 Fe1 C9 40.08(19) . . ?
C3 Fe1 C9 110.84(17) . . ?
C7 Fe1 C9 68.29(18) . . ?
C4 Fe1 C2 67.9(2) . . ?
C5 Fe1 C2 67.9(2) . . ?
C8 Fe1 C2 113.8(2) . . ?
C3 Fe1 C2 40.39(18) . . ?
C7 Fe1 C2 111.9(2) . . ?
C9 Fe1 C2 141.56(18) . . ?
C4 Fe1 C10 112.2(2) . . ?
C5 Fe1 C10 110.6(2) . . ?
C8 Fe1 C10 67.94(19) . . ?
C3 Fe1 C10 141.04(18) . . ?
C7 Fe1 C10 68.32(18) . . ?
C9 Fe1 C10 40.70(17) . . ?
C2 Fe1 C10 177.74(18) . . ?
C4 Fe1 C6 143.8(2) . . ?
C5 Fe1 C6 115.71(18) . . ?
C8 Fe1 C6 68.00(16) . . ?
C3 Fe1 C6 175.9(2) . . ?
C7 Fe1 C6 40.42(17) . . ?
C9 Fe1 C6 68.21(15) . . ?
C2 Fe1 C6 138.17(17) . . ?
C10 Fe1 C6 40.59(15) . . ?
C4 Fe1 C1 67.85(17) . . ?
C5 Fe1 C1 40.14(17) . . ?
C8 Fe1 C1 145.15(19) . . ?
C3 Fe1 C1 67.65(16) . . ?
C7 Fe1 C1 116.58(17) . . ?
C9 Fe1 C1 174.61(19) . . ?
C2 Fe1 C1 40.25(17) . . ?
C10 Fe1 C1 137.54(18) . . ?
C6 Fe1 C1 113.69(15) . . ?
C1 C5 C4 108.2(5) . . ?
C1 C5 Fe1 71.3(2) . . ?
C4 C5 Fe1 69.5(3) . . ?
C1 C5 H5A 125.9 . . ?
C4 C5 H5A 125.9 . . ?
Fe1 C5 H5A 125.9 . . ?
C26 N2 C6 116.0(3) . . ?
C26 N2 Y1 123.7(3) . . ?
C6 N2 Y1 118.5(2) . . ?
C11 N1 C1 114.9(3) . . ?
C11 N1 Y1 128.6(3) . . ?
C1 N1 Y1 116.5(2) . . ?
C28 O2 Y1 138.2(2) . . ?
C17 O1 Y1 142.9(2) . . ?
C45 O4 C48 109.4(3) . . ?
C45 O4 Y1 127.7(2) . . ?
C48 O4 Y1 120.6(2) . . ?
C41 O3 Y1 166.0(3) . . ?
C38 C37 C40 107.9(4) . . ?
C38 C37 C39 109.7(3) . . ?
C40 C37 C39 109.8(4) . . ?
C38 C37 C31 111.5(3) . . ?
C40 C37 C31 109.3(3) . . ?
C39 C37 C31 108.6(3) . . ?
N2 C6 C7 124.7(4) . . ?
N2 C6 C10 127.4(4) . . ?
C7 C6 C10 107.8(4) . . ?
N2 C6 Fe1 129.8(3) . . ?
C7 C6 Fe1 68.9(2) . . ?
C10 C6 Fe1 69.6(2) . . ?
C32 C27 C28 120.2(3) . . ?
C32 C27 C26 115.3(3) . . ?
C28 C27 C26 124.4(3) . . ?
C32 C31 C30 116.1(3) . . ?
C32 C31 C37 123.5(3) . . ?
C30 C31 C37 120.4(3) . . ?
C31 C32 C27 122.4(3) . . ?
C31 C32 H32A 118.8 . . ?
C27 C32 H32A 118.8 . . ?
C9 C10 C6 107.3(4) . . ?
C9 C10 Fe1 68.9(2) . . ?
C6 C10 Fe1 69.8(2) . . ?
C9 C10 H10A 126.3 . . ?
C6 C10 H10A 126.3 . . ?
Fe1 C10 H10A 126.3 . . ?
O2 C28 C27 120.6(3) . . ?
O2 C28 C29 121.1(3) . . ?
C27 C28 C29 118.3(3) . . ?
C30 C29 C28 118.1(3) . . ?
C30 C29 C33 121.8(3) . . ?
C28 C29 C33 120.0(3) . . ?
O1 C17 C12 121.5(3) . . ?
O1 C17 C16 120.6(3) . . ?
C12 C17 C16 117.9(3) . . ?
C4 C3 C2 108.4(4) . . ?
C4 C3 Fe1 69.5(3) . . ?
C2 C3 Fe1 70.3(2) . . ?
C4 C3 H3A 125.8 . . ?
C2 C3 H3A 125.8 . . ?
Fe1 C3 H3A 125.8 . . ?
C13 C14 C15 116.6(4) . . ?
C13 C14 C22 123.3(4) . . ?
C15 C14 C22 120.1(4) . . ?
C5 C1 N1 124.3(4) . . ?
C5 C1 C2 107.7(4) . . ?
N1 C1 C2 127.9(4) . . ?
C5 C1 Fe1 68.6(2) . . ?
N1 C1 Fe1 129.3(3) . . ?
C2 C1 Fe1 69.3(2) . . ?
C16 C18 C21 111.8(4) . . ?
C16 C18 C20 110.8(3) . . ?
C21 C18 C20 107.1(4) . . ?
C16 C18 C19 109.9(4) . . ?
C21 C18 C19 107.6(4) . . ?
C20 C18 C19 109.6(4) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C29 C30 C31 124.9(4) . . ?
C29 C30 H30A 117.5 . . ?
C31 C30 H30A 117.5 . . ?
C16 C15 C14 124.6(4) . . ?
C16 C15 H15A 117.7 . . ?
C14 C15 H15A 117.7 . . ?
N2 C26 C27 128.6(3) . . ?
N2 C26 H26A 115.7 . . ?
C27 C26 H26A 115.7 . . ?
C17 C12 C13 120.6(3) . . ?
C17 C12 C11 123.3(3) . . ?
C13 C12 C11 115.9(4) . . ?
C23 C22 C25 109.0(4) . . ?
C23 C22 C24 109.5(4) . . ?
C25 C22 C24 107.2(5) . . ?
C23 C22 C14 110.2(4) . . ?
C25 C22 C14 110.3(4) . . ?
C24 C22 C14 110.5(4) . . ?
N1 C11 C12 128.3(4) . . ?
N1 C11 H11A 115.9 . . ?
C12 C11 H11A 115.9 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C3 C2 C1 107.7(5) . . ?
C3 C2 Fe1 69.3(3) . . ?
C1 C2 Fe1 70.4(2) . . ?
C3 C2 H2A 126.1 . . ?
C1 C2 H2A 126.1 . . ?
Fe1 C2 H2A 126.1 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 . . ?
C14 C13 C12 122.4(4) . . ?
C14 C13 H13A 118.8 . . ?
C12 C13 H13A 118.8 . . ?
C15 C16 C17 117.8(4) . . ?
C15 C16 C18 122.1(4) . . ?
C17 C16 C18 120.1(3) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C48 C47 C46 101.2(4) . . ?
C48 C47 H47A 111.5 . . ?
C46 C47 H47A 111.5 . . ?
C48 C47 H47B 111.5 . . ?
C46 C47 H47B 111.5 . . ?
H47A C47 H47B 109.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34 C33 C36 107.4(3) . . ?
C34 C33 C29 110.7(3) . . ?
C36 C33 C29 112.0(3) . . ?
C34 C33 C35 109.9(3) . . ?
C36 C33 C35 107.3(3) . . ?
C29 C33 C35 109.4(3) . . ?
C6 C7 C8 107.7(4) . . ?
C6 C7 Fe1 70.7(2) . . ?
C8 C7 Fe1 69.4(2) . . ?
C6 C7 H7A 126.2 . . ?
C8 C7 H7A 126.2 . . ?
Fe1 C7 H7A 126.2 . . ?
C9 C8 C7 108.8(4) . . ?
C9 C8 Fe1 70.2(2) . . ?
C7 C8 Fe1 69.8(2) . . ?
C9 C8 H8A 125.6 . . ?
C7 C8 H8A 125.6 . . ?
Fe1 C8 H8A 125.6 . . ?
C8 C9 C10 108.3(4) . . ?
C8 C9 Fe1 69.7(2) . . ?
C10 C9 Fe1 70.4(2) . . ?
C8 C9 H9A 125.8 . . ?
C10 C9 H9A 125.8 . . ?
Fe1 C9 H9A 125.8 . . ?
O3 C41 C44 108.8(4) . . ?
O3 C41 C43 106.6(4) . . ?
C44 C41 C43 111.1(5) . . ?
O3 C41 C42 109.8(4) . . ?
C44 C41 C42 109.1(5) . . ?
C43 C41 C42 111.4(5) . . ?
C3 C4 C5 107.9(4) . . ?
C3 C4 Fe1 70.3(3) . . ?
C5 C4 Fe1 69.7(2) . . ?
C3 C4 H4A 126.0 . . ?
C5 C4 H4A 126.0 . . ?
Fe1 C4 H4A 126.0 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C45 C46 C47 104.6(4) . . ?
C45 C46 H46A 110.8 . . ?
C47 C46 H46A 110.8 . . ?
C45 C46 H46B 110.8 . . ?
C47 C46 H46B 110.8 . . ?
H46A C46 H46B 108.9 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C45 C46 106.0(4) . . ?
O4 C45 H45A 110.5 . . ?
C46 C45 H45A 110.5 . . ?
O4 C45 H45B 110.5 . . ?
C46 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?
O4 C48 C47 105.7(4) . . ?
O4 C48 H48A 110.6 . . ?
C47 C48 H48A 110.6 . . ?
O4 C48 H48B 110.6 . . ?
C47 C48 H48B 110.6 . . ?
H48A C48 H48B 108.7 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 O3 2.046(3) . ?
Y1 O1 2.170(2) . ?
Y1 O2 2.176(3) . ?
Y1 N1 2.426(3) . ?
Y1 O4 2.458(3) . ?
Y1 N2 2.461(3) . ?
Fe1 C4 2.035(4) . ?
Fe1 C5 2.038(4) . ?
Fe1 C8 2.040(4) . ?
Fe1 C3 2.045(4) . ?
Fe1 C7 2.046(4) . ?
Fe1 C9 2.047(4) . ?
Fe1 C2 2.059(4) . ?
Fe1 C10 2.067(4) . ?
Fe1 C6 2.070(4) . ?
Fe1 C1 2.073(4) . ?
C5 C1 1.411(6) . ?
C5 C4 1.419(6) . ?
C5 H5A 1.0000 . ?
N2 C26 1.289(5) . ?
N2 C6 1.414(5) . ?
N1 C11 1.293(5) . ?
N1 C1 1.417(5) . ?
O2 C28 1.316(4) . ?
O1 C17 1.309(4) . ?
O4 C45 1.431(5) . ?
O4 C48 1.442(5) . ?
O3 C41 1.416(5) . ?
C37 C38 1.531(6) . ?
C37 C40 1.533(6) . ?
C37 C39 1.534(6) . ?
C37 C31 1.535(5) . ?
C6 C7 1.422(6) . ?
C6 C10 1.435(5) . ?
C27 C32 1.415(5) . ?
C27 C28 1.420(5) . ?
C27 C26 1.446(5) . ?
C31 C32 1.379(5) . ?
C31 C30 1.412(5) . ?
C32 H32A 0.9500 . ?
C10 C9 1.430(6) . ?
C10 H10A 1.0000 . ?
C28 C29 1.434(5) . ?
C29 C30 1.382(5) . ?
C29 C33 1.541(5) . ?
C17 C12 1.412(5) . ?
C17 C16 1.444(5) . ?
C3 C4 1.404(8) . ?
C3 C2 1.417(6) . ?
C3 H3A 1.0000 . ?
C14 C13 1.359(6) . ?
C14 C15 1.411(6) . ?
C14 C22 1.541(6) . ?
C1 C2 1.422(6) . ?
C18 C16 1.534(6) . ?
C18 C21 1.536(6) . ?
C18 C20 1.536(7) . ?
C18 C19 1.545(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C30 H30A 0.9500 . ?
C15 C16 1.385(6) . ?
C15 H15A 0.9500 . ?
C26 H26A 0.9500 . ?
C12 C13 1.414(5) . ?
C12 C11 1.444(5) . ?
C22 C23 1.523(7) . ?
C22 C25 1.534(6) . ?
C22 C24 1.536(7) . ?
C11 H11A 0.9500 . ?
C35 C33 1.547(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C2 H2A 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C36 C33 1.537(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C13 H13A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C47 C48 1.487(7) . ?
C47 C46 1.518(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C34 C33 1.537(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C7 C8 1.425(6) . ?
C7 H7A 1.0000 . ?
C8 C9 1.400(7) . ?
C8 H8A 1.0000 . ?
C9 H9A 1.0000 . ?
C41 C44 1.499(7) . ?
C41 C43 1.506(7) . ?
C41 C42 1.527(8) . ?
C4 H4A 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C46 C45 1.490(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
