# 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_Dy
_database_code_depnum_ccdc_archive 'CCDC 2041524'
loop_
_audit_author_name
_audit_author_address
'Mukul Raizada'
;INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH Bhopal
India
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2020-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C52 H108 Dy4 Fe4 N12 O28), 4(N1 O3), 4(O)'
_chemical_formula_sum            'C156 H324 Dy12 Fe12 N40 O100'
_chemical_formula_weight         6980.73
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Dy Dy -0.1892 4.4098 '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'
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'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   30.106(3)
_cell_length_b                   30.106(3)
_cell_length_c                   30.106(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27287(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2586
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      4.98
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.939
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             13776
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20491
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.687
_diffrn_reflns_theta_max         24.687
_diffrn_reflns_theta_min         4.976
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                3513
_reflns_number_total             3838
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.736
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 
;
 Flack x determined using 1436 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3838
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0722P)²+142.0516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1256
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(OW1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C6(H6A,H6B), C4(H4A,H4B), C7(H7A,H7B), C5(H5A,H5B), C8(H8A,
 H8B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C9(H9A,H9B), C2(H2A,H2B),
  C54(H54A,H54B)
3.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Dy1 Dy 0.33782(2) 0.96547(2) 0.38827(2) 0.0220(2) Uani 1 1 d . . . . .
Fe1 Fe 0.37012(7) 0.87824(7) 0.31999(7) 0.0221(5) Uani 1 1 d . . . . .
O1 O 0.3334(3) 0.9333(3) 0.3200(3) 0.023(2) Uani 1 1 d . . . . .
O5 O 0.3150(4) 1.0109(4) 0.4504(4) 0.039(3) Uani 1 1 d . . . . .
O4 O 0.3793(4) 0.9010(3) 0.3810(3) 0.029(2) Uani 1 1 d . . . . .
O3 O 0.3287(3) 1.0357(3) 0.3533(3) 0.024(2) Uani 1 1 d . . . . .
O6 O 0.4005(3) 1.0071(3) 0.3895(3) 0.025(2) Uani 1 1 d . . . . .
O7 O 0.4011(4) 0.8205(4) 0.3333(4) 0.035(3) Uani 1 1 d . . . . .
O2 O 0.2821(4) 0.9100(4) 0.4124(4) 0.041(3) Uani 1 1 d . . . . .
O8 O 0.3148(6) 0.7188(5) 0.2440(5) 0.068(5) Uani 1 1 d . . . . .
N3 N 0.2563(6) 0.9844(5) 0.3703(6) 0.050(4) Uani 1 1 d . U . . .
N1 N 0.3686(5) 0.9391(4) 0.4627(4) 0.034(3) Uani 1 1 d . . . . .
N5 N 0.2841(5) 0.7159(5) 0.2159(5) 0.041(6) Uani 1 3 d S T P . .
C13 C 0.2883(6) 1.0530(5) 0.3413(6) 0.036(4) Uani 1 1 d . . . . .
H13A H 0.284693 1.050467 0.309355 0.043 Uiso 1 1 calc R . . . .
H13B H 0.287494 1.084319 0.348854 0.043 Uiso 1 1 calc R . . . .
N2 N 0.3114(5) 0.8369(5) 0.3349(5) 0.043(4) Uani 1 1 d . . . . .
C6 C 0.3748(7) 0.7886(6) 0.3554(7) 0.047(5) Uani 1 1 d . . . . .
H6A H 0.374434 0.794895 0.387007 0.056 Uiso 1 1 calc R . . . .
H6B H 0.387341 0.759285 0.351095 0.056 Uiso 1 1 calc R . . . .
C4 C 0.3804(6) 0.8910(5) 0.4597(5) 0.034(4) Uani 1 1 d . . . . .
H4A H 0.353767 0.872906 0.459950 0.041 Uiso 1 1 calc R . . . .
H4B H 0.398790 0.882480 0.484752 0.041 Uiso 1 1 calc R . . . .
C1 C 0.3224(7) 0.9545(7) 0.2802(7) 0.051(5) Uani 1 1 d . . . . .
H1A H 0.304687 0.980244 0.286423 0.076 Uiso 1 1 calc R . . . .
H1B H 0.349099 0.963304 0.265159 0.076 Uiso 1 1 calc R . . . .
H1C H 0.305896 0.934444 0.261677 0.076 Uiso 1 1 calc R . . . .
C7 C 0.3301(10) 0.7898(8) 0.3382(10) 0.081(8) Uani 1 1 d . . . . .
H7A H 0.311024 0.772291 0.357342 0.097 Uiso 1 1 calc R . . . .
H7B H 0.329773 0.776300 0.308938 0.097 Uiso 1 1 calc R . . . .
C5 C 0.4057(5) 0.8840(5) 0.4165(5) 0.029(3) Uani 1 1 d . U . . .
H5A H 0.433965 0.899451 0.417634 0.035 Uiso 1 1 calc R . . . .
H5B H 0.411405 0.852648 0.411959 0.035 Uiso 1 1 calc R . . . .
OW1 O 0.589(2) 0.911(2) 0.089(2) 0.295(3) Uani 1 3 d S TU P . .
C8 C 0.2826(8) 0.8424(10) 0.2964(8) 0.071(7) Uani 1 1 d . . . . .
H8A H 0.264851 0.868917 0.300592 0.085 Uiso 1 1 calc R . . . .
H8B H 0.262403 0.817284 0.295110 0.085 Uiso 1 1 calc R . . . .
C11 C 0.2241(7) 0.9615(7) 0.3955(10) 0.063(6) Uani 1 1 d . . . . .
H11A H 0.221408 0.975708 0.424251 0.076 Uiso 1 1 calc R . . . .
H11B H 0.195661 0.963997 0.380584 0.076 Uiso 1 1 calc R . . . .
C12 C 0.2498(7) 1.0294(7) 0.3643(11) 0.067(7) Uani 1 1 d . . . . .
H12A H 0.244990 1.043084 0.393010 0.080 Uiso 1 1 calc R . . . .
H12B H 0.223120 1.033678 0.346773 0.080 Uiso 1 1 calc R . . . .
C14 C 0.2338(8) 0.9164(10) 0.4018(13) 0.102(12) Uani 1 1 d . . . . .
H14A H 0.226405 0.899949 0.375145 0.123 Uiso 1 1 calc R . . . .
H14B H 0.215947 0.904871 0.425999 0.123 Uiso 1 1 calc R . . . .
C9 C 0.4440(5) 1.0035(6) 0.4042(6) 0.036(4) Uani 1 1 d . . . . .
H9A H 0.460262 0.984387 0.383934 0.043 Uiso 1 1 calc R . . . .
H9B H 0.444038 0.989268 0.433122 0.043 Uiso 1 1 calc R . . . .
C2 C 0.3378(7) 0.9501(6) 0.4981(5) 0.042(5) Uani 1 1 d . . . . .
H2A H 0.350960 0.943378 0.526749 0.051 Uiso 1 1 calc R . . . .
H2B H 0.310700 0.932927 0.495059 0.051 Uiso 1 1 calc R . . . .
C54 C 0.3275(8) 1.0000(7) 0.4948(6) 0.052(5) Uani 1 1 d . . . . .
H54A H 0.303515 1.007526 0.514937 0.062 Uiso 1 1 calc R . . . .
H54B H 0.353477 1.017053 0.503223 0.062 Uiso 1 1 calc R . . . .


_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
Dy1 Fe1 3.428(2) 18_556 ?
Dy1 Fe1 3.474(2) . ?
Dy1 O1 2.277(9) . ?
Dy1 O5 2.417(11) . ?
Dy1 O4 2.317(10) . ?
Dy1 O3 2.377(10) . ?
Dy1 O6 2.266(10) . ?
Dy1 O2 2.476(12) . ?
Dy1 N3 2.575(17) . ?
Dy1 N1 2.549(13) . ?
Fe1 O1 1.992(10) . ?
Fe1 O4 1.981(10) . ?
Fe1 O3 1.936(10) 43_553 ?
Fe1 O6 2.063(10) 43_553 ?
Fe1 O7 2.015(11) . ?
Fe1 N2 2.207(15) . ?
O1 C1 1.40(2) . ?
O5 C54 1.42(2) . ?
O4 C5 1.426(18) . ?
O3 C13 1.374(19) . ?
O6 C9 1.386(19) . ?
O7 C6 1.41(2) . ?
O2 C14 1.50(3) . ?
O8 N5 1.256(14) . ?
N3 C11 1.41(3) . ?
N3 C12 1.38(2) . ?
N1 C4 1.50(2) . ?
N1 C2 1.45(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.52(3) . ?
N2 C7 1.53(3) . ?
N2 C8 1.46(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.44(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.52(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.48(3) 43_553 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C14 1.40(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C54 1.54(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?

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
Fe1 Dy1 Fe1 120.31(6) 18_556 . ?
O1 Dy1 Fe1 106.4(3) . 18_556 ?
O1 Dy1 Fe1 32.9(2) . . ?
O1 Dy1 O5 157.4(4) . . ?
O1 Dy1 O4 65.8(3) . . ?
O1 Dy1 O3 88.4(3) . . ?
O1 Dy1 O2 86.4(4) . . ?
O1 Dy1 N3 81.3(5) . . ?
O1 Dy1 N1 133.0(4) . . ?
O5 Dy1 Fe1 164.8(3) . . ?
O5 Dy1 Fe1 72.4(3) . 18_556 ?
O5 Dy1 O2 87.8(4) . . ?
O5 Dy1 N3 76.5(5) . . ?
O5 Dy1 N1 66.4(4) . . ?
O4 Dy1 Fe1 32.9(3) . . ?
O4 Dy1 Fe1 123.7(3) . 18_556 ?
O4 Dy1 O5 134.4(4) . . ?
O4 Dy1 O3 139.8(4) . . ?
O4 Dy1 O2 80.1(4) . . ?
O4 Dy1 N3 132.7(5) . . ?
O4 Dy1 N1 68.1(4) . . ?
O3 Dy1 Fe1 33.1(2) . 18_556 ?
O3 Dy1 Fe1 116.2(2) . . ?
O3 Dy1 O5 78.9(4) . . ?
O3 Dy1 O2 130.7(4) . . ?
O3 Dy1 N3 66.5(5) . . ?
O3 Dy1 N1 135.0(4) . . ?
O6 Dy1 Fe1 35.6(3) . 18_556 ?
O6 Dy1 Fe1 101.2(3) . . ?
O6 Dy1 O1 107.4(4) . . ?
O6 Dy1 O5 84.9(4) . . ?
O6 Dy1 O4 90.9(4) . . ?
O6 Dy1 O3 67.1(3) . . ?
O6 Dy1 O2 158.9(4) . . ?
O6 Dy1 N3 132.4(4) . . ?
O6 Dy1 N1 81.7(4) . . ?
O2 Dy1 Fe1 155.8(3) . 18_556 ?
O2 Dy1 Fe1 81.6(3) . . ?
O2 Dy1 N3 64.2(5) . . ?
O2 Dy1 N1 77.2(5) . . ?
N3 Dy1 Fe1 96.8(4) . 18_556 ?
N3 Dy1 Fe1 108.0(4) . . ?
N1 Dy1 Fe1 106.2(3) . 18_556 ?
N1 Dy1 Fe1 100.5(3) . . ?
N1 Dy1 N3 126.8(5) . . ?
Dy1 Fe1 Dy1 139.13(7) 43_553 . ?
O1 Fe1 Dy1 38.4(3) . . ?
O1 Fe1 Dy1 109.0(3) . 43_553 ?
O1 Fe1 O6 92.7(4) . 43_553 ?
O1 Fe1 O7 167.3(4) . . ?
O1 Fe1 N2 91.4(5) . . ?
O4 Fe1 Dy1 148.2(3) . 43_553 ?
O4 Fe1 Dy1 39.5(3) . . ?
O4 Fe1 O1 77.8(4) . . ?
O4 Fe1 O6 169.4(4) . 43_553 ?
O4 Fe1 O7 92.8(4) . . ?
O4 Fe1 N2 96.8(5) . . ?
O3 Fe1 Dy1 108.7(3) 43_553 . ?
O3 Fe1 Dy1 42.1(3) 43_553 43_553 ?
O3 Fe1 O1 101.7(4) 43_553 . ?
O3 Fe1 O4 106.5(5) 43_553 . ?
O3 Fe1 O6 79.9(4) 43_553 43_553 ?
O3 Fe1 O7 89.2(5) 43_553 . ?
O3 Fe1 N2 155.1(5) 43_553 . ?
O6 Fe1 Dy1 39.8(3) 43_553 43_553 ?
O6 Fe1 Dy1 130.9(3) 43_553 . ?
O6 Fe1 N2 78.4(5) 43_553 . ?
O7 Fe1 Dy1 83.5(3) . 43_553 ?
O7 Fe1 Dy1 131.6(3) . . ?
O7 Fe1 O6 95.7(4) . 43_553 ?
O7 Fe1 N2 81.0(6) . . ?
N2 Fe1 Dy1 94.7(4) . . ?
N2 Fe1 Dy1 113.6(4) . 43_553 ?
Fe1 O1 Dy1 108.8(4) . . ?
C1 O1 Dy1 126.4(10) . . ?
C1 O1 Fe1 120.7(11) . . ?
C54 O5 Dy1 121.4(10) . . ?
Fe1 O4 Dy1 107.6(4) . . ?
C5 O4 Dy1 122.0(9) . . ?
C5 O4 Fe1 130.4(9) . . ?
Fe1 O3 Dy1 104.8(4) 18_556 . ?
C13 O3 Dy1 123.8(9) . . ?
C13 O3 Fe1 125.3(10) . 18_556 ?
Fe1 O6 Dy1 104.6(4) 18_556 . ?
C9 O6 Dy1 138.4(10) . . ?
C9 O6 Fe1 116.1(10) . 18_556 ?
C6 O7 Fe1 114.8(11) . . ?
C14 O2 Dy1 120.5(13) . . ?
C11 N3 Dy1 115.8(13) . . ?
C12 N3 Dy1 112.3(13) . . ?
C12 N3 C11 116.9(18) . . ?
C4 N1 Dy1 109.6(9) . . ?
C2 N1 Dy1 110.1(10) . . ?
C2 N1 C4 114.7(13) . . ?
O8 N5 O8 119.999(10) 7_564 10_655 ?
O8 N5 O8 119.999(9) 10_655 . ?
O8 N5 O8 120.000(10) 7_564 . ?
O3 C13 H13A 109.2 . . ?
O3 C13 H13B 109.2 . . ?
O3 C13 C12 112.1(14) . . ?
H13A C13 H13B 107.9 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C7 N2 Fe1 104.0(12) . . ?
C8 N2 Fe1 104.6(13) . . ?
C8 N2 C7 112(2) . . ?
O7 C6 H6A 109.7 . . ?
O7 C6 H6B 109.7 . . ?
O7 C6 C7 109.8(16) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
N1 C4 H4A 110.2 . . ?
N1 C4 H4B 110.2 . . ?
N1 C4 C5 107.7(12) . . ?
H4A C4 H4B 108.5 . . ?
C5 C4 H4A 110.2 . . ?
C5 C4 H4B 110.2 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C6 C7 N2 113(2) . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
O4 C5 C4 108.2(12) . . ?
O4 C5 H5A 110.1 . . ?
O4 C5 H5B 110.1 . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N2 C8 H8A 108.6 . . ?
N2 C8 H8B 108.6 . . ?
N2 C8 C9 114.8(17) . 43_553 ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.6 43_553 . ?
C9 C8 H8B 108.6 43_553 . ?
N3 C11 H11A 108.8 . . ?
N3 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C14 C11 N3 114(2) . . ?
C14 C11 H11A 108.8 . . ?
C14 C11 H11B 108.8 . . ?
N3 C12 C13 114.2(17) . . ?
N3 C12 H12A 108.7 . . ?
N3 C12 H12B 108.7 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
C11 C14 O2 111(2) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
O6 C9 C8 113.8(15) . 18_556 ?
O6 C9 H9A 108.8 . . ?
O6 C9 H9B 108.8 . . ?
C8 C9 H9A 108.8 18_556 . ?
C8 C9 H9B 108.8 18_556 . ?
H9A C9 H9B 107.7 . . ?
N1 C2 H2A 110.2 . . ?
N1 C2 H2B 110.2 . . ?
N1 C2 C54 107.6(14) . . ?
H2A C2 H2B 108.5 . . ?
C54 C2 H2A 110.2 . . ?
C54 C2 H2B 110.2 . . ?
O5 C54 C2 109.8(15) . . ?
O5 C54 H54A 109.7 . . ?
O5 C54 H54B 109.7 . . ?
C2 C54 H54A 109.7 . . ?
C2 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Gd
_database_code_depnum_ccdc_archive 'CCDC 2041525'
loop_
_audit_author_name
_audit_author_address
'Mukul Raizada'
;INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH Bhopal
India
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H108 Fe4 Gd4 N13.33 O37.33'
_chemical_formula_weight         2417.95

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   30.282(2)
_cell_length_b                   30.282(2)
_cell_length_c                   30.282(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27769(7)
_cell_formula_units_Z            12
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2042
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      23.99

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             14352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.515
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20784
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.647
_diffrn_reflns_theta_max         25.318
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             4135
_reflns_number_gt                3718
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_max     0.961
_reflns_Friedel_fraction_full    0.968

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0607P)²+30.8928P] 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_abs_structure_details 
;
 Flack x determined using 1533 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4135
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_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
Gd1 Gd 0.91218(2) 0.63850(2) 0.78488(2) 0.02242(19) Uani 1 1 d . . . . .
Fe1 Fe 0.87987(6) 0.57003(6) 0.87269(6) 0.0233(4) Uani 1 1 d . . . . .
O1 O 0.9161(3) 0.5693(3) 0.8170(3) 0.029(2) Uani 1 1 d . . . . .
O3 O 0.8697(3) 0.6314(3) 0.8500(3) 0.027(2) Uani 1 1 d . . . . .
O5 O 0.8500(3) 0.5831(3) 0.9303(3) 0.035(2) Uani 1 1 d . . . . .
O4 O 0.9005(3) 0.5073(3) 0.8896(3) 0.0257(19) Uani 1 1 d . . . . .
O6 O 0.8289(3) 0.5348(3) 0.8538(3) 0.0235(18) Uani 1 1 d . . . . .
O2 O 0.9344(4) 0.7019(3) 0.7399(3) 0.040(2) Uani 1 1 d . . . . .
O10 O 0.7826(4) 0.7561(4) 0.8134(4) 0.064(3) Uani 1 1 d . . . . .
N1 N 0.8797(4) 0.7126(3) 0.8123(4) 0.034(3) Uani 1 1 d . . . . .
C6 C 0.9434(5) 0.5040(4) 0.9052(5) 0.036(3) Uani 1 1 d . . . . .
H6A H 0.9604 0.4856 0.8852 0.043 Uiso 1 1 calc R U . . .
H6B H 0.9431 0.4897 0.9339 0.043 Uiso 1 1 calc R U . . .
O7 O 0.7807(3) 0.4101(3) 0.9134(4) 0.042(3) Uani 1 1 d . . . . .
N4 N 0.7839(4) 0.7839(4) 0.7839(4) 0.040(5) Uani 1 3 d S T P . .
N2 N 0.9377(4) 0.5851(4) 0.9140(4) 0.037(3) Uani 1 1 d . . . . .
C1 C 0.9279(5) 0.5296(5) 0.7954(5) 0.040(4) Uani 1 1 d . . . . .
H1A H 0.9451 0.5363 0.7696 0.059 Uiso 1 1 calc R U . . .
H1B H 0.9450 0.5116 0.8151 0.059 Uiso 1 1 calc R U . . .
H1C H 0.9016 0.5140 0.7869 0.059 Uiso 1 1 calc R U . . .
C10 C 0.7881(4) 0.5536(4) 0.8421(5) 0.036(3) Uani 1 1 d . . . . .
H10A H 0.7852 0.5537 0.8102 0.043 Uiso 1 1 calc R U . . .
H10B H 0.7872 0.5840 0.8522 0.043 Uiso 1 1 calc R U . . .
N3 N 0.7563(4) 0.4863(5) 0.8709(6) 0.061(4) Uani 1 1 d . . . . .
C4 C 0.8693(5) 0.7089(5) 0.8599(5) 0.039(3) Uani 1 1 d . . . . .
H4A H 0.8514 0.7338 0.8693 0.047 Uiso 1 1 calc R U . . .
H4B H 0.8963 0.7088 0.8772 0.047 Uiso 1 1 calc R U . . .
C9 C 0.8762(6) 0.6042(5) 0.9618(5) 0.048(4) Uani 1 1 d . . . . .
H9A H 0.8639 0.5995 0.9909 0.057 Uiso 1 1 calc R U . . .
H9B H 0.8765 0.6358 0.9561 0.057 Uiso 1 1 calc R U . . .
C12 C 0.7244(6) 0.4614(6) 0.8946(8) 0.064(6) Uani 1 1 d . . . . .
H12A H 0.7186 0.4765 0.9222 0.076 Uiso 1 1 calc R U . . .
H12B H 0.6971 0.4618 0.8777 0.076 Uiso 1 1 calc R U . . .
C5 C 0.8445(5) 0.6664(4) 0.8664(4) 0.031(3) Uani 1 1 d . . . . .
H5A H 0.8387 0.6619 0.8976 0.038 Uiso 1 1 calc R U . . .
H5B H 0.8165 0.6677 0.8510 0.038 Uiso 1 1 calc R U . . .
C8 C 0.9204(8) 0.5873(8) 0.9601(7) 0.076(6) Uani 1 1 d . . . . .
H8A H 0.9209 0.5580 0.9730 0.092 Uiso 1 1 calc R U . . .
H8B H 0.9395 0.6061 0.9777 0.092 Uiso 1 1 calc R U . . .
C3 C 0.9107(6) 0.7480(5) 0.8001(5) 0.044(4) Uani 1 1 d . . . . .
H3A H 0.9379 0.7447 0.8168 0.053 Uiso 1 1 calc R U . . .
H3B H 0.8980 0.7764 0.8074 0.053 Uiso 1 1 calc R U . . .
C7 C 0.9651(7) 0.5480(7) 0.9091(10) 0.101(10) Uani 1 1 d . . . . .
H7A H 0.9849 0.5471 0.9343 0.121 Uiso 1 1 calc R U . . .
H7B H 0.9832 0.5525 0.8830 0.121 Uiso 1 1 calc R U . . .
C2 C 0.9210(7) 0.7462(5) 0.7507(5) 0.050(5) Uani 1 1 d . . . . .
H2A H 0.8950 0.7543 0.7338 0.060 Uiso 1 1 calc R U . . .
H2B H 0.9444 0.7668 0.7436 0.060 Uiso 1 1 calc R U . . .
C11 C 0.7507(6) 0.5292(6) 0.8616(10) 0.092(9) Uani 1 1 d . . . . .
H11A H 0.7423 0.5441 0.8887 0.111 Uiso 1 1 calc R U . . .
H11B H 0.7259 0.5317 0.8414 0.111 Uiso 1 1 calc R U . . .
C14 C 0.7422(10) 0.3100(6) 0.9340(17) 0.20(2) Uani 1 1 d . . . . .
H14A H 0.7202 0.3026 0.9556 0.237 Uiso 1 1 calc R U . . .
H14B H 0.7544 0.2833 0.9218 0.237 Uiso 1 1 calc R U . . .
H14C H 0.7290 0.3271 0.9109 0.237 Uiso 1 1 calc R U . . .
O9 O 0.8647(16) 0.8647(16) 0.8647(16) 0.26(4) Uani 1 3 d S T P . .
O8 O 0.7740(7) 0.3332(8) 0.9531(12) 0.217(18) Uani 1 1 d . . . . .
C13 C 0.7345(7) 0.4170(8) 0.9043(11) 0.114(12) Uani 1 1 d . . . . .
H13A H 0.7259 0.3986 0.8795 0.137 Uiso 1 1 calc R U . . .
H13B H 0.7174 0.4077 0.9298 0.137 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
Gd1 O4 2.287(8) 18_646 ?
Gd1 O1 2.312(9) . ?
Gd1 O3 2.364(8) . ?
Gd1 O6 2.374(8) 18_646 ?
Gd1 O2 2.449(9) . ?
Gd1 O7 2.517(10) 18_646 ?
Gd1 N1 2.587(11) . ?
Gd1 N3 2.605(14) 18_646 ?
Gd1 Fe1 3.4560(18) 18_646 ?
Gd1 Fe1 3.5107(18) . ?
Fe1 O6 1.962(8) . ?
Fe1 O3 2.004(8) . ?
Fe1 O5 2.004(9) . ?
Fe1 O1 2.011(9) . ?
Fe1 O4 2.064(8) . ?
Fe1 N2 2.199(12) . ?
Fe1 Gd1 3.4562(18) 43_654 ?
O1 C1 1.416(17) . ?
O3 C5 1.397(15) . ?
O5 C9 1.395(18) . ?
O4 C6 1.387(16) . ?
O4 Gd1 2.287(8) 43_654 ?
O6 C10 1.405(15) . ?
O6 Gd1 2.374(8) 43_654 ?
O2 C2 1.439(18) . ?
O10 N4 1.228(12) . ?
N1 C3 1.472(18) . ?
N1 C4 1.478(18) . ?
C6 C7 1.49(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
O7 C13 1.44(2) . ?
O7 Gd1 2.517(10) 43_654 ?
N4 O10 1.228(12) 9 ?
N4 O10 1.228(12) 5 ?
N2 C7 1.40(2) . ?
N2 C8 1.49(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C10 C11 1.47(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
N3 C11 1.34(2) . ?
N3 C12 1.42(2) . ?
N3 Gd1 2.605(13) 43_654 ?
C4 C5 1.50(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C9 C8 1.43(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 C13 1.41(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C3 C2 1.53(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C14 O8 1.32(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?

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
O4 Gd1 O1 106.9(3) 18_646 . ?
O4 Gd1 O3 90.9(3) 18_646 . ?
O1 Gd1 O3 66.0(3) . . ?
O4 Gd1 O6 66.7(3) 18_646 18_646 ?
O1 Gd1 O6 88.1(3) . 18_646 ?
O3 Gd1 O6 139.8(3) . 18_646 ?
O4 Gd1 O2 84.6(3) 18_646 . ?
O1 Gd1 O2 158.5(3) . . ?
O3 Gd1 O2 133.3(3) . . ?
O6 Gd1 O2 79.7(3) 18_646 . ?
O4 Gd1 O7 159.3(3) 18_646 18_646 ?
O1 Gd1 O7 87.6(3) . 18_646 ?
O3 Gd1 O7 81.3(3) . 18_646 ?
O6 Gd1 O7 130.0(3) 18_646 18_646 ?
O2 Gd1 O7 86.8(3) . 18_646 ?
O4 Gd1 N1 81.5(3) 18_646 . ?
O1 Gd1 N1 132.0(3) . . ?
O3 Gd1 N1 66.7(3) . . ?
O6 Gd1 N1 135.5(3) 18_646 . ?
O2 Gd1 N1 66.6(3) . . ?
O7 Gd1 N1 77.8(4) 18_646 . ?
O4 Gd1 N3 130.7(4) 18_646 18_646 ?
O1 Gd1 N3 82.5(5) . 18_646 ?
O3 Gd1 N3 134.5(4) . 18_646 ?
O6 Gd1 N3 65.3(4) 18_646 18_646 ?
O2 Gd1 N3 76.3(5) . 18_646 ?
O7 Gd1 N3 64.7(4) 18_646 18_646 ?
N1 Gd1 N3 128.1(5) . 18_646 ?
O4 Gd1 Fe1 35.2(2) 18_646 18_646 ?
O1 Gd1 Fe1 106.3(2) . 18_646 ?
O3 Gd1 Fe1 123.6(2) . 18_646 ?
O6 Gd1 Fe1 33.2(2) 18_646 18_646 ?
O2 Gd1 Fe1 72.4(2) . 18_646 ?
O7 Gd1 Fe1 154.6(2) 18_646 18_646 ?
N1 Gd1 Fe1 106.0(3) . 18_646 ?
N3 Gd1 Fe1 95.4(3) 18_646 18_646 ?
O4 Gd1 Fe1 101.5(2) 18_646 . ?
O1 Gd1 Fe1 32.9(2) . . ?
O3 Gd1 Fe1 33.1(2) . . ?
O6 Gd1 Fe1 116.4(2) 18_646 . ?
O2 Gd1 Fe1 164.0(2) . . ?
O7 Gd1 Fe1 82.4(2) 18_646 . ?
N1 Gd1 Fe1 99.4(2) . . ?
N3 Gd1 Fe1 109.2(4) 18_646 . ?
Fe1 Gd1 Fe1 120.78(5) 18_646 . ?
O6 Fe1 O3 106.4(4) . . ?
O6 Fe1 O5 90.3(4) . . ?
O3 Fe1 O5 92.6(4) . . ?
O6 Fe1 O1 100.3(4) . . ?
O3 Fe1 O1 78.8(3) . . ?
O5 Fe1 O1 167.8(4) . . ?
O6 Fe1 O4 79.0(3) . . ?
O3 Fe1 O4 169.9(4) . . ?
O5 Fe1 O4 95.9(4) . . ?
O1 Fe1 O4 91.9(3) . . ?
O6 Fe1 N2 154.8(4) . . ?
O3 Fe1 N2 97.2(4) . . ?
O5 Fe1 N2 79.8(4) . . ?
O1 Fe1 N2 92.6(4) . . ?
O4 Fe1 N2 79.0(4) . . ?
O6 Fe1 Gd1 41.5(2) . 43_654 ?
O3 Fe1 Gd1 147.5(3) . 43_654 ?
O5 Fe1 Gd1 84.0(3) . 43_654 ?
O1 Fe1 Gd1 107.9(3) . 43_654 ?
O4 Fe1 Gd1 39.7(2) . 43_654 ?
N2 Fe1 Gd1 113.9(3) . 43_654 ?
O6 Fe1 Gd1 108.6(3) . . ?
O3 Fe1 Gd1 40.2(2) . . ?
O5 Fe1 Gd1 131.9(3) . . ?
O1 Fe1 Gd1 38.7(2) . . ?
O4 Fe1 Gd1 130.3(3) . . ?
N2 Fe1 Gd1 95.0(3) . . ?
Gd1 Fe1 Gd1 138.63(6) 43_654 . ?
C1 O1 Fe1 122.3(8) . . ?
C1 O1 Gd1 126.0(8) . . ?
Fe1 O1 Gd1 108.4(4) . . ?
C5 O3 Fe1 131.7(7) . . ?
C5 O3 Gd1 121.6(7) . . ?
Fe1 O3 Gd1 106.7(3) . . ?
C9 O5 Fe1 115.4(9) . . ?
C6 O4 Fe1 115.8(8) . . ?
C6 O4 Gd1 137.9(8) . 43_654 ?
Fe1 O4 Gd1 105.1(3) . 43_654 ?
C10 O6 Fe1 123.0(8) . . ?
C10 O6 Gd1 124.9(7) . 43_654 ?
Fe1 O6 Gd1 105.3(3) . 43_654 ?
C2 O2 Gd1 121.8(8) . . ?
C3 N1 C4 115.9(11) . . ?
C3 N1 Gd1 107.9(9) . . ?
C4 N1 Gd1 109.2(8) . . ?
O4 C6 C7 112.0(12) . . ?
O4 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
O4 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C13 O7 Gd1 121.0(10) . 43_654 ?
O10 N4 O10 120.01(2) . 9 ?
O10 N4 O10 119.99(2) . 5 ?
O10 N4 O10 120.00(2) 9 5 ?
C7 N2 C8 110.0(18) . . ?
C7 N2 Fe1 104.2(10) . . ?
C8 N2 Fe1 105.1(10) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O6 C10 C11 111.8(12) . . ?
O6 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
O6 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C11 N3 C12 122.3(16) . . ?
C11 N3 Gd1 113.7(11) . 43_654 ?
C12 N3 Gd1 114.3(11) . 43_654 ?
N1 C4 C5 107.3(11) . . ?
N1 C4 H4A 110.2 . . ?
C5 C4 H4A 110.2 . . ?
N1 C4 H4B 110.2 . . ?
C5 C4 H4B 110.3 . . ?
H4A C4 H4B 108.5 . . ?
O5 C9 C8 110.0(14) . . ?
O5 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
O5 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C13 C12 N3 117.6(16) . . ?
C13 C12 H12A 107.9 . . ?
N3 C12 H12A 107.9 . . ?
C13 C12 H12B 107.9 . . ?
N3 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
O3 C5 C4 109.4(11) . . ?
O3 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
O3 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C9 C8 N2 112.1(16) . . ?
C9 C8 H8A 109.2 . . ?
N2 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
N2 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N1 C3 C2 110.5(12) . . ?
N1 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N2 C7 C6 117.6(17) . . ?
N2 C7 H7A 107.9 . . ?
C6 C7 H7A 107.9 . . ?
N2 C7 H7B 107.9 . . ?
C6 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
O2 C2 C3 108.3(12) . . ?
O2 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
O2 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N3 C11 C10 118.2(16) . . ?
N3 C11 H11A 107.8 . . ?
C10 C11 H11A 107.8 . . ?
N3 C11 H11B 107.8 . . ?
C10 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
O8 C14 H14A 109.5 . . ?
O8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 O7 112.9(18) . . ?
C12 C13 H13A 109.0 . . ?
O7 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
O7 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?

_refine_diff_density_max         1.263
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.142

####################################################################### 
# 
# 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_Y
_database_code_depnum_ccdc_archive 'CCDC 2041526'
loop_
_audit_author_name
_audit_author_address
'Mukul Raizada'
;INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH Bhopal
India
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C168 H333 Fe12 N40 O109 Y12'
_chemical_formula_weight         6394.84

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'
Fe Fe 0.3463 0.8444 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   42.5407(3)
_cell_length_b                   42.5407(3)
_cell_length_c                   26.0507(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     40828.1(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7348
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      18.88

_exptl_crystal_description       cubic
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             19638
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.232
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81756
_diffrn_reflns_av_unetI/netI     0.1102
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.533
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.878
_reflns_number_total             16211
_reflns_number_gt                11571
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_max     0.741
_reflns_Friedel_fraction_full    0.757

_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       'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.1090P)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_abs_structure_details 
;
 Flack x determined using 3745 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16211
_refine_ls_number_parameters     1029
_refine_ls_number_restraints     2701
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1846
_refine_ls_wR_factor_gt          0.1624
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001

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
Y3 Y 0.08415(3) 0.36540(3) 0.39757(5) 0.0210(3) Uani 1 1 d . U . . .
Y2 Y 0.22608(3) 0.40168(3) 0.53166(5) 0.0212(3) Uani 1 1 d . U . . .
Y1 Y 0.19925(3) 0.52632(3) 0.62778(5) 0.0211(3) Uani 1 1 d . U . . .
Y4 Y 0.15720(3) 0.53996(3) 0.39379(5) 0.0215(3) Uani 1 1 d . U . . .
Fe2 Fe 0.15276(5) 0.35582(5) 0.44963(8) 0.0220(4) Uani 1 1 d . U . . .
Fe1 Fe 0.22698(5) 0.46251(5) 0.61855(8) 0.0218(4) Uani 1 1 d . U . . .
Fe3 Fe 0.09961(5) 0.45071(5) 0.36381(8) 0.0216(4) Uani 1 1 d . U . . .
Fe4 Fe 0.18743(5) 0.56425(5) 0.51893(8) 0.0222(4) Uani 1 1 d . U . . .
O18 O 0.0934(2) 0.4058(2) 0.3315(4) 0.0242(17) Uani 1 1 d . U . . .
O12 O 0.1747(2) 0.3477(2) 0.5125(4) 0.0262(18) Uani 1 1 d . U . . .
O14 O 0.1959(2) 0.4049(2) 0.4629(4) 0.0230(17) Uani 1 1 d . U . . .
O32 O 0.2462(2) 0.5145(2) 0.6372(4) 0.0240(18) Uani 1 1 d . U . . .
O7 O 0.1844(2) 0.4691(2) 0.6063(4) 0.0227(18) Uani 1 1 d . U . . .
O26 O 0.1529(2) 0.5663(2) 0.4693(4) 0.0251(18) Uani 1 1 d . U . . .
O21 O 0.0936(2) 0.4200(2) 0.4248(4) 0.0223(17) Uani 1 1 d . U . . .
O33 O 0.1584(2) 0.5234(2) 0.5648(4) 0.0224(17) Uani 1 1 d . U . . .
O17 O 0.1131(2) 0.3625(2) 0.4727(4) 0.0223(17) Uani 1 1 d . U . . .
O27 O 0.1931(2) 0.5396(2) 0.4575(4) 0.0243(17) Uani 1 1 d . U . . .
O24 O 0.1513(2) 0.4853(2) 0.3649(4) 0.0217(17) Uani 1 1 d . U . . .
O10 O 0.2435(2) 0.4622(2) 0.5493(4) 0.0213(17) Uani 1 1 d . U . . .
O29 O 0.2273(2) 0.5615(2) 0.5591(4) 0.0257(18) Uani 1 1 d . U . . .
O23 O 0.1014(2) 0.4916(2) 0.4074(4) 0.0249(18) Uani 1 1 d . U . . .
O15 O 0.1395(2) 0.3720(2) 0.3833(4) 0.0248(18) Uani 1 1 d . U . . .
O8 O 0.1987(3) 0.4084(2) 0.6016(4) 0.0250(18) Uani 1 1 d . U . . .
O22 O 0.0962(3) 0.4712(3) 0.2958(4) 0.034(2) Uani 1 1 d . U . . .
O13 O 0.2766(3) 0.4187(3) 0.5882(4) 0.034(2) Uani 1 1 d . U . . .
O16 O 0.1175(3) 0.3024(2) 0.4402(4) 0.032(2) Uani 1 1 d . U . . .
O30 O 0.1818(3) 0.5973(3) 0.5693(4) 0.033(2) Uani 1 1 d . U . . .
O9 O 0.2709(3) 0.4624(3) 0.6460(4) 0.033(2) Uani 1 1 d . U . . .
O19 O 0.0637(3) 0.3014(2) 0.4011(4) 0.036(2) Uani 1 1 d . U . . .
O31 O 0.1900(3) 0.5755(3) 0.6539(4) 0.033(2) Uani 1 1 d . U . . .
N14 N 0.3333 0.6667 0.6393(9) 0.037(5) Uani 1 3 d S TU P . .
O25 O 0.1365(3) 0.5379(3) 0.3070(4) 0.036(2) Uani 1 1 d . U . . .
O20 O 0.0205(3) 0.3488(3) 0.3818(4) 0.037(2) Uani 1 1 d . U . . .
O34 O 0.1890(3) 0.5054(3) 0.7174(4) 0.035(2) Uani 1 1 d . U . . .
O28 O 0.2048(3) 0.6034(3) 0.3774(4) 0.038(2) Uani 1 1 d . U . . .
N13 N 0.1210(4) 0.3101(4) 0.2146(6) 0.043(3) Uani 1 1 d . U . . .
N1 N 0.2533(3) 0.5772(3) 0.6737(5) 0.033(2) Uani 1 1 d . U . . .
O40 O 0.1221(4) 0.3394(3) 0.2109(6) 0.063(4) Uani 1 1 d . U . . .
O37 O 0.3028(3) 0.6635(4) 0.6402(6) 0.065(4) Uani 1 1 d . U . . .
O11 O 0.2523(3) 0.3750(3) 0.4741(4) 0.038(2) Uani 1 1 d . U . . .
N7 N 0.0708(3) 0.3346(3) 0.3100(5) 0.032(2) Uani 1 1 d . U . . .
O42 O 0.1302(4) 0.2983(4) 0.1789(5) 0.063(4) Uani 1 1 d . U . . .
N5 N 0.1205(3) 0.5720(3) 0.3826(5) 0.032(2) Uani 1 1 d . U . . .
N6 N 0.0428(3) 0.4363(3) 0.3666(5) 0.034(2) Uani 1 1 d . U . . .
O41 O 0.1110(4) 0.2933(3) 0.2554(6) 0.062(4) Uani 1 1 d . U . . .
N10 N 0.2217(3) 0.3491(3) 0.5831(5) 0.031(2) Uani 1 1 d . U . . .
N12 N 0.2065(4) 0.4380(3) 0.6935(5) 0.034(2) Uani 1 1 d . U . . .
C7 C 0.2760(4) 0.5630(4) 0.6967(6) 0.035(3) Uani 1 1 d . U . . .
H7A H 0.2640 0.5483 0.7267 0.041 Uiso 1 1 calc R U . . .
H7B H 0.2994 0.5829 0.7070 0.041 Uiso 1 1 calc R U . . .
C33 C 0.0634(4) 0.3570(4) 0.2721(6) 0.033(3) Uani 1 1 d . U . . .
H33A H 0.0396 0.3541 0.2780 0.040 Uiso 1 1 calc R U . . .
H33B H 0.0643 0.3494 0.2372 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1967(4) 0.3142(4) 0.5575(7) 0.034(3) Uani 1 1 d . U . . .
H16A H 0.1895 0.2941 0.5812 0.041 Uiso 1 1 calc R U . . .
H16B H 0.2085 0.3104 0.5282 0.041 Uiso 1 1 calc R U . . .
N9 N 0.1823(4) 0.3431(4) 0.3924(5) 0.037(2) Uani 1 1 d . U . . .
N3 N 0.2355(3) 0.6153(3) 0.4983(5) 0.037(2) Uani 1 1 d . U . . .
C34 C 0.0929(4) 0.3962(4) 0.2804(6) 0.028(3) Uani 1 1 d . U . . .
H34A H 0.1163 0.3992 0.2711 0.034 Uiso 1 1 calc R U . . .
H34B H 0.0883 0.4120 0.2586 0.034 Uiso 1 1 calc R U . . .
C43 C 0.1297(5) 0.5992(4) 0.4243(6) 0.034(3) Uani 1 1 d . U . . .
H43A H 0.1116 0.6068 0.4258 0.040 Uiso 1 1 calc R U . . .
H43B H 0.1532 0.6205 0.4180 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1641(4) 0.3165(4) 0.5406(6) 0.027(3) Uani 1 1 d . U . . .
H17A H 0.1484 0.2954 0.5198 0.033 Uiso 1 1 calc R U . . .
H17B H 0.1504 0.3164 0.5705 0.033 Uiso 1 1 calc R U . . .
C42 C 0.1303(4) 0.5813(4) 0.4746(6) 0.029(3) Uani 1 1 d . U . . .
H42A H 0.1391 0.5991 0.5020 0.034 Uiso 1 1 calc R U . . .
H42B H 0.1059 0.5623 0.4833 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2805(4) 0.5402(4) 0.6555(6) 0.030(3) Uani 1 1 d . U . . .
H8A H 0.2951 0.5557 0.6276 0.036 Uiso 1 1 calc R U . . .
H8B H 0.2927 0.5281 0.6698 0.036 Uiso 1 1 calc R U . . .
C0AA C 0.0683(4) 0.4843(4) 0.4303(7) 0.038(4) Uani 1 1 d . U . . .
H0A1 H 0.0629 0.5031 0.4206 0.046 Uiso 1 1 calc R U . . .
H0A2 H 0.0708 0.4849 0.4674 0.046 Uiso 1 1 calc R U . . .
C52 C 0.2634(4) 0.5846(4) 0.5433(7) 0.036(3) Uani 1 1 d . U . . .
H52A H 0.2742 0.5701 0.5333 0.043 Uiso 1 1 calc R U . . .
H52B H 0.2774 0.5999 0.5718 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1716(4) 0.3850(4) 0.6368(7) 0.037(3) Uani 1 1 d . U . . .
H13A H 0.1761 0.3656 0.6469 0.044 Uiso 1 1 calc R U . . .
H13B H 0.1479 0.3741 0.6207 0.044 Uiso 1 1 calc R U . . .
N2 N 0.1323(4) 0.4940(4) 0.6565(5) 0.044(3) Uani 1 1 d . U . . .
C53 C 0.1222(4) 0.5085(4) 0.5707(6) 0.031(3) Uani 1 1 d . U . . .
H53A H 0.1099 0.4859 0.5519 0.037 Uiso 1 1 calc R U . . .
H53B H 0.1147 0.5248 0.5562 0.037 Uiso 1 1 calc R U . . .
C35 C 0.1075(5) 0.4363(4) 0.4727(6) 0.040(4) Uani 1 1 d . U . . .
H35A H 0.1135 0.4210 0.4925 0.060 Uiso 1 1 calc R U . . .
H35B H 0.0897 0.4396 0.4906 0.060 Uiso 1 1 calc R U . . .
H35C H 0.1290 0.4595 0.4676 0.060 Uiso 1 1 calc R U . . .
N11 N 0.2806(3) 0.4480(4) 0.4792(6) 0.043(3) Uani 1 1 d . U . . .
C48 C 0.2073(5) 0.5161(5) 0.4646(7) 0.042(4) Uani 1 1 d . U . . .
H48A H 0.1957 0.4962 0.4410 0.063 Uiso 1 1 calc R U . . .
H48B H 0.2027 0.5071 0.4991 0.063 Uiso 1 1 calc R U . . .
H48C H 0.2329 0.5292 0.4583 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1618(4) 0.3777(5) 0.3409(6) 0.037(3) Uani 1 1 d . U . . .
H23A H 0.1727 0.4029 0.3301 0.044 Uiso 1 1 calc R U . . .
H23B H 0.1472 0.3626 0.3127 0.044 Uiso 1 1 calc R U . . .
C44 C 0.1757(4) 0.4826(4) 0.3332(7) 0.035(3) Uani 1 1 d . U . . .
H44A H 0.1626 0.4651 0.3063 0.042 Uiso 1 1 calc R U . . .
H44B H 0.1892 0.4739 0.3528 0.042 Uiso 1 1 calc R U . . .
C40 C 0.1173(5) 0.5570(4) 0.2935(7) 0.043(4) Uani 1 1 d . U . . .
H40A H 0.0913 0.5401 0.2936 0.051 Uiso 1 1 calc R U . . .
H40B H 0.1242 0.5670 0.2592 0.051 Uiso 1 1 calc R U . . .
C22 C 0.1961(4) 0.4358(4) 0.4417(7) 0.043(4) Uani 1 1 d . U . . .
H22A H 0.2072 0.4556 0.4656 0.064 Uiso 1 1 calc R U . . .
H22B H 0.1717 0.4301 0.4349 0.064 Uiso 1 1 calc R U . . .
H22C H 0.2097 0.4426 0.4103 0.064 Uiso 1 1 calc R U . . .
N4 N 0.2106(4) 0.5476(3) 0.3382(6) 0.045(3) Uani 1 1 d . U . . .
C9 C 0.1559(5) 0.4452(5) 0.5725(8) 0.047(4) Uani 1 1 d . U . . .
H9A H 0.1461 0.4584 0.5553 0.071 Uiso 1 1 calc R U . . .
H9B H 0.1371 0.4257 0.5920 0.071 Uiso 1 1 calc R U . . .
H9C H 0.1654 0.4355 0.5476 0.071 Uiso 1 1 calc R U . . .
N8 N 0.0428(3) 0.3429(4) 0.4769(6) 0.047(3) Uani 1 1 d . U . . .
C29 C 0.0045(4) 0.3237(6) 0.4654(8) 0.052(4) Uani 1 1 d . U . . .
H29A H -0.0032 0.2983 0.4596 0.062 Uiso 1 1 calc R U . . .
H29B H -0.0085 0.3249 0.4951 0.062 Uiso 1 1 calc R U . . .
C27 C 0.0959(4) 0.3503(4) 0.5190(6) 0.033(3) Uani 1 1 d . U . . .
H27A H 0.1033 0.3709 0.5417 0.040 Uiso 1 1 calc R U . . .
H27B H 0.1036 0.3345 0.5344 0.040 Uiso 1 1 calc R U . . .
C49 C 0.2032(5) 0.6343(4) 0.5582(7) 0.042(4) Uani 1 1 d . U . . .
H49A H 0.2060 0.6484 0.5889 0.051 Uiso 1 1 calc R U . . .
H49B H 0.1913 0.6411 0.5323 0.051 Uiso 1 1 calc R U . . .
C36 C 0.0605(4) 0.4586(4) 0.2786(7) 0.042(3) Uani 1 1 d . U . . .
H36A H 0.0513 0.4350 0.2626 0.050 Uiso 1 1 calc R U . . .
H36B H 0.0605 0.4752 0.2531 0.050 Uiso 1 1 calc R U . . .
C3 C 0.1274(5) 0.4919(6) 0.7098(7) 0.054(4) Uani 1 1 d . U . . .
H3A H 0.1029 0.4726 0.7174 0.065 Uiso 1 1 calc R U . . .
H3B H 0.1295 0.5145 0.7219 0.065 Uiso 1 1 calc R U . . .
C41 C 0.1259(5) 0.5867(4) 0.3306(6) 0.039(3) Uani 1 1 d . U . . .
H41A H 0.1509 0.6059 0.3262 0.047 Uiso 1 1 calc R U . . .
H41B H 0.1102 0.5968 0.3247 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2726(4) 0.4920(4) 0.5265(7) 0.034(3) Uani 1 1 d . U . . .
H21A H 0.2859 0.5101 0.5526 0.041 Uiso 1 1 calc R U . . .
H21B H 0.2634 0.5026 0.5019 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2798(5) 0.3921(4) 0.6186(8) 0.045(4) Uani 1 1 d . U . . .
H14A H 0.2710 0.3916 0.6531 0.054 Uiso 1 1 calc R U . . .
H14B H 0.3050 0.3984 0.6207 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3015(5) 0.4337(5) 0.4577(8) 0.057(5) Uani 1 1 d . U . . .
H19A H 0.3185 0.4353 0.4836 0.068 Uiso 1 1 calc R U . . .
H19B H 0.3156 0.4496 0.4297 0.068 Uiso 1 1 calc R U . . .
C32 C 0.0422(4) 0.2970(4) 0.3160(7) 0.038(3) Uani 1 1 d . U . . .
H32A H 0.0384 0.2841 0.2838 0.046 Uiso 1 1 calc R U . . .
H32B H 0.0196 0.2960 0.3255 0.046 Uiso 1 1 calc R U . . .
C26 C 0.1321(5) 0.2834(4) 0.4150(8) 0.046(4) Uani 1 1 d . U . . .
H26A H 0.1125 0.2608 0.4014 0.055 Uiso 1 1 calc R U . . .
H26B H 0.1456 0.2775 0.4394 0.055 Uiso 1 1 calc R U . . .
C31 C 0.0531(5) 0.2800(4) 0.3562(7) 0.044(4) Uani 1 1 d . U . . .
H31A H 0.0329 0.2561 0.3640 0.053 Uiso 1 1 calc R U . . .
H31B H 0.0731 0.2772 0.3439 0.053 Uiso 1 1 calc R U . . .
C30 C -0.0053(5) 0.3366(7) 0.4232(9) 0.076(6) Uani 1 1 d . U . . .
H30A H -0.0086 0.3566 0.4341 0.091 Uiso 1 1 calc R U . . .
H30B H -0.0285 0.3175 0.4106 0.091 Uiso 1 1 calc R U . . .
C15 C 0.2579(4) 0.3556(4) 0.5941(7) 0.042(4) Uani 1 1 d . U . . .
H15A H 0.2695 0.3547 0.5625 0.050 Uiso 1 1 calc R U . . .
H15B H 0.2565 0.3370 0.6170 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2828(5) 0.3969(5) 0.4383(10) 0.072(6) Uani 1 1 d . U . . .
H18A H 0.2992 0.3874 0.4370 0.086 Uiso 1 1 calc R U . . .
H18B H 0.2737 0.3963 0.4040 0.086 Uiso 1 1 calc R U . . .
C4 C 0.1526(6) 0.4851(7) 0.7380(8) 0.073(6) Uani 1 1 d . U . . .
H4A H 0.1446 0.4594 0.7368 0.088 Uiso 1 1 calc R U . . .
H4B H 0.1529 0.4918 0.7737 0.088 Uiso 1 1 calc R U . . .
C10 C 0.2705(5) 0.4571(5) 0.6988(6) 0.041(3) Uani 1 1 d . U . . .
H10A H 0.2772 0.4796 0.7166 0.049 Uiso 1 1 calc R U . . .
H10B H 0.2878 0.4495 0.7077 0.049 Uiso 1 1 calc R U . . .
C47 C 0.2347(7) 0.6106(5) 0.3449(11) 0.092(8) Uani 1 1 d . U . . .
H47A H 0.2386 0.6299 0.3214 0.111 Uiso 1 1 calc R U . . .
H47B H 0.2563 0.6196 0.3660 0.111 Uiso 1 1 calc R U . . .
C6 C 0.2411(5) 0.5941(5) 0.7098(7) 0.044(4) Uani 1 1 d . U . . .
H6A H 0.2618 0.6152 0.7246 0.053 Uiso 1 1 calc R U . . .
H6B H 0.2279 0.5773 0.7373 0.053 Uiso 1 1 calc R U . . .
C46 C 0.2315(5) 0.5831(4) 0.3178(9) 0.055(5) Uani 1 1 d . U . . .
H46A H 0.2557 0.5873 0.3111 0.066 Uiso 1 1 calc R U . . .
H46B H 0.2210 0.5835 0.2848 0.066 Uiso 1 1 calc R U . . .
C5 C 0.2170(5) 0.6053(4) 0.6833(7) 0.042(4) Uani 1 1 d . U . . .
H5A H 0.2052 0.6128 0.7086 0.051 Uiso 1 1 calc R U . . .
H5B H 0.2313 0.6258 0.6609 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2978(5) 0.4826(5) 0.4999(9) 0.061(6) Uani 1 1 d . U . . .
H20A H 0.3102 0.5000 0.4726 0.073 Uiso 1 1 calc R U . . .
H20B H 0.3160 0.4846 0.5241 0.073 Uiso 1 1 calc R U . . .
C1AA C 0.0378(4) 0.4485(5) 0.4147(8) 0.050(4) Uani 1 1 d . U . . .
H1AA H 0.0345 0.4307 0.4407 0.060 Uiso 1 1 calc R U . . .
H1AB H 0.0157 0.4499 0.4135 0.060 Uiso 1 1 calc R U . . .
C54 C 0.1108(5) 0.5016(6) 0.6256(7) 0.057(5) Uani 1 1 d . U . . .
H54A H 0.1107 0.5227 0.6392 0.068 Uiso 1 1 calc R U . . .
H54B H 0.0862 0.4813 0.6272 0.068 Uiso 1 1 calc R U . . .
C51 C 0.2652(5) 0.6078(5) 0.4994(9) 0.058(4) Uani 1 1 d . U . . .
H51A H 0.2879 0.6307 0.5011 0.070 Uiso 1 1 calc R U . . .
H51B H 0.2651 0.5959 0.4676 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2338(5) 0.4290(5) 0.7146(8) 0.057(4) Uani 1 1 d . U . . .
H11A H 0.2322 0.4278 0.7517 0.069 Uiso 1 1 calc R U . . .
H11B H 0.2287 0.4055 0.7018 0.069 Uiso 1 1 calc R U . . .
C28 C 0.0559(5) 0.3303(6) 0.5150(7) 0.053(5) Uani 1 1 d . U . . .
H28A H 0.0476 0.3049 0.5087 0.063 Uiso 1 1 calc R U . . .
H28B H 0.0457 0.3320 0.5476 0.063 Uiso 1 1 calc R U . . .
C50 C 0.2398(6) 0.6426(5) 0.5393(9) 0.063(5) Uani 1 1 d . U . . .
H50A H 0.2540 0.6415 0.5676 0.076 Uiso 1 1 calc R U . . .
H50B H 0.2525 0.6669 0.5251 0.076 Uiso 1 1 calc R U . . .
C24 C 0.1912(5) 0.3693(6) 0.3525(8) 0.053(4) Uani 1 1 d . U . . .
H24A H 0.1968 0.3604 0.3215 0.064 Uiso 1 1 calc R U . . .
H24B H 0.2129 0.3916 0.3624 0.064 Uiso 1 1 calc R U . . .
C37 C 0.0366(5) 0.4556(6) 0.3219(8) 0.061(4) Uani 1 1 d . U . . .
H37A H 0.0114 0.4421 0.3111 0.074 Uiso 1 1 calc R U . . .
H37B H 0.0419 0.4796 0.3325 0.074 Uiso 1 1 calc R U . . .
C45 C 0.2008(5) 0.5171(5) 0.3100(9) 0.062(5) Uani 1 1 d . U . . .
H45A H 0.2228 0.5167 0.3012 0.074 Uiso 1 1 calc R U . . .
H45B H 0.1902 0.5192 0.2781 0.074 Uiso 1 1 calc R U . . .
C12 C 0.1724(5) 0.4063(5) 0.6833(8) 0.055(4) Uani 1 1 d . U . . .
H12A H 0.1542 0.4134 0.6791 0.066 Uiso 1 1 calc R U . . .
H12B H 0.1657 0.3904 0.7131 0.066 Uiso 1 1 calc R U . . .
C25 C 0.1562(6) 0.3048(5) 0.3729(9) 0.063(5) Uani 1 1 d . U . . .
H25A H 0.1420 0.3059 0.3445 0.076 Uiso 1 1 calc R U . . .
H25B H 0.1698 0.2935 0.3607 0.076 Uiso 1 1 calc R U . . .
C99A C -0.0196(18) 0.361(2) 0.304(2) 0.20(2) Uani 1 1 d . U . A 1
C99B C -0.0260(10) 0.3349(17) 0.3086(16) 0.161(16) Uani 1 1 d . U . B 2
O38 O 0.2209(6) 0.6712(4) 0.3986(14) 0.176(12) Uani 1 1 d . U . . .
O39 O 0.2461(8) 0.3123(5) 0.4455(14) 0.215(16) Uani 1 1 d . U . . .
C1A C 0.2503(10) 0.3174(6) 0.3893(18) 0.194(17) Uani 1 1 d . U . . .
O36 O -0.0460(9) 0.3567(11) 0.3309(11) 0.215(15) Uani 1 1 d . U . . .
C2 C 0.2582(8) 0.6892(6) 0.4068(15) 0.149(13) Uani 1 1 d . U . . .
H2A H 0.2704 0.7042 0.3777 0.224 Uiso 1 1 calc R U . . .
H2B H 0.2660 0.6718 0.4116 0.224 Uiso 1 1 calc R U . . .
H2C H 0.2639 0.7041 0.4369 0.224 Uiso 1 1 calc R U . . .
O2W O 0.3333 0.6667 0.293(3) 0.22(3) Uani 1 3 d S T P . .
O1W O -0.0930(9) 0.3124(9) 0.4949(14) 0.184(12) 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
Y3 O15 2.257(9) . ?
Y3 O21 2.266(9) . ?
Y3 O18 2.323(9) . ?
Y3 O17 2.349(9) . ?
Y3 O19 2.411(9) . ?
Y3 O20 2.468(9) . ?
Y3 N7 2.548(12) . ?
Y3 N8 2.569(14) . ?
Y3 Fe2 3.423(2) . ?
Y3 Fe3 3.462(2) . ?
Y2 O14 2.245(9) . ?
Y2 O8 2.257(10) . ?
Y2 O12 2.297(9) . ?
Y2 O10 2.341(9) . ?
Y2 O13 2.399(10) . ?
Y2 O11 2.458(10) . ?
Y2 N10 2.533(12) . ?
Y2 N11 2.560(13) . ?
Y2 Fe1 3.424(2) . ?
Y2 Fe2 3.466(2) . ?
Y1 O29 2.252(9) . ?
Y1 O7 2.256(9) . ?
Y1 O32 2.302(9) . ?
Y1 O33 2.347(9) . ?
Y1 O31 2.412(9) . ?
Y1 O34 2.459(10) . ?
Y1 N1 2.535(12) . ?
Y1 N2 2.576(13) . ?
Y1 Fe4 3.422(2) . ?
Y1 Fe1 3.467(2) . ?
Y4 O27 2.261(9) . ?
Y4 O23 2.261(9) . ?
Y4 O26 2.317(10) . ?
Y4 O24 2.336(9) . ?
Y4 O25 2.412(10) . ?
Y4 O28 2.470(10) . ?
Y4 N5 2.548(12) . ?
Y4 N4 2.573(13) . ?
Y4 Fe3 3.424(2) . ?
Y4 Fe4 3.467(2) . ?
Fe2 O17 1.940(9) . ?
Fe2 O12 1.999(9) . ?
Fe2 O14 2.004(9) . ?
Fe2 O16 2.016(9) . ?
Fe2 O15 2.042(10) . ?
Fe2 N9 2.186(13) . ?
Fe1 O10 1.939(10) . ?
Fe1 O7 1.995(9) . ?
Fe1 O32 1.996(9) . ?
Fe1 O9 2.005(10) . ?
Fe1 O8 2.041(9) . ?
Fe1 N12 2.180(13) . ?
Fe3 O24 1.939(9) . ?
Fe3 O18 1.979(9) . ?
Fe3 O21 1.990(9) . ?
Fe3 O22 2.013(11) . ?
Fe3 O23 2.047(9) . ?
Fe3 N6 2.178(12) . ?
Fe4 O33 1.956(9) . ?
Fe4 O26 1.991(9) . ?
Fe4 O27 1.993(10) . ?
Fe4 O30 2.022(10) . ?
Fe4 O29 2.045(9) . ?
Fe4 N3 2.177(12) . ?
O18 C34 1.390(17) . ?
O12 C17 1.381(16) . ?
O14 C22 1.425(18) . ?
O32 C8 1.400(16) . ?
O7 C9 1.430(18) . ?
O26 C42 1.401(16) . ?
O21 C35 1.405(18) . ?
O33 C53 1.353(16) . ?
O17 C27 1.372(18) . ?
O27 C48 1.412(17) . ?
O24 C44 1.376(17) . ?
O10 C21 1.385(17) . ?
O29 C52 1.411(17) . ?
O23 C0AA 1.413(17) . ?
O15 C23 1.397(18) . ?
O8 C13 1.420(18) . ?
O22 C36 1.405(18) . ?
O13 C14 1.441(19) . ?
O16 C26 1.407(18) . ?
O30 C49 1.401(18) . ?
O9 C10 1.391(19) . ?
O19 C31 1.411(19) . ?
O31 C5 1.434(18) . ?
N14 O37 1.236(12) 3_565 ?
N14 O37 1.236(12) 2_665 ?
N14 O37 1.236(12) . ?
O25 C40 1.452(18) . ?
O20 C30 1.44(2) . ?
O34 C4 1.45(2) . ?
O28 C47 1.43(2) . ?
N13 O42 1.212(19) . ?
N13 O40 1.228(17) . ?
N13 O41 1.23(2) . ?
N1 C6 1.43(2) . ?
N1 C7 1.495(18) . ?
O11 C18 1.49(2) . ?
N7 C32 1.456(18) . ?
N7 C33 1.508(19) . ?
N5 C41 1.46(2) . ?
N5 C43 1.49(2) . ?
N6 C1AA 1.41(2) . ?
N6 C37 1.52(2) . ?
N10 C15 1.453(19) . ?
N10 C16 1.484(19) . ?
N12 C12 1.43(2) . ?
N12 C11 1.50(2) . ?
C7 C8 1.52(2) . ?
C33 C34 1.52(2) . ?
C16 C17 1.50(2) . ?
N9 C24 1.43(2) . ?
N9 C25 1.53(2) . ?
N3 C51 1.45(2) . ?
N3 C50 1.52(2) . ?
C43 C42 1.52(2) . ?
C0AA C1AA 1.48(2) . ?
C52 C51 1.49(2) . ?
C13 C12 1.50(2) . ?
N2 C54 1.37(2) . ?
N2 C3 1.40(2) . ?
C53 C54 1.49(2) . ?
N11 C20 1.38(2) . ?
N11 C19 1.42(2) . ?
C23 C24 1.49(2) . ?
C44 C45 1.45(2) . ?
C40 C41 1.48(2) . ?
N4 C45 1.36(2) . ?
N4 C46 1.42(2) . ?
N8 C28 1.37(2) . ?
N8 C29 1.44(2) . ?
C29 C30 1.38(3) . ?
C27 C28 1.48(2) . ?
C49 C50 1.50(3) . ?
C36 C37 1.48(3) . ?
C3 C4 1.44(3) . ?
C21 C20 1.49(2) . ?
C14 C15 1.50(2) . ?
C19 C18 1.45(3) . ?
C32 C31 1.47(2) . ?
C26 C25 1.47(3) . ?
C10 C11 1.47(3) . ?
C47 C46 1.31(3) . ?
C6 C5 1.50(2) . ?
C99A O36 1.25(6) . ?
C99B O36 1.65(6) . ?
O38 C2 1.39(4) . ?
O39 C1A 1.48(6) . ?

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
O15 Y3 O21 106.6(3) . . ?
O15 Y3 O18 90.4(3) . . ?
O21 Y3 O18 66.1(3) . . ?
O15 Y3 O17 66.6(3) . . ?
O21 Y3 O17 88.0(3) . . ?
O18 Y3 O17 139.3(3) . . ?
O15 Y3 O19 84.9(4) . . ?
O21 Y3 O19 157.7(4) . . ?
O18 Y3 O19 134.2(4) . . ?
O17 Y3 O19 79.1(3) . . ?
O15 Y3 O20 159.2(4) . . ?
O21 Y3 O20 87.3(3) . . ?
O18 Y3 O20 81.0(3) . . ?
O17 Y3 O20 130.8(3) . . ?
O19 Y3 O20 87.6(3) . . ?
O15 Y3 N7 82.4(4) . . ?
O21 Y3 N7 133.4(4) . . ?
O18 Y3 N7 68.2(4) . . ?
O17 Y3 N7 135.0(3) . . ?
O19 Y3 N7 66.0(4) . . ?
O20 Y3 N7 76.8(4) . . ?
O15 Y3 N8 130.9(4) . . ?
O21 Y3 N8 82.4(4) . . ?
O18 Y3 N8 134.7(4) . . ?
O17 Y3 N8 65.7(4) . . ?
O19 Y3 N8 75.8(5) . . ?
O20 Y3 N8 65.1(4) . . ?
N7 Y3 N8 126.4(5) . . ?
O15 Y3 Fe2 35.1(2) . . ?
O21 Y3 Fe2 105.9(2) . . ?
O18 Y3 Fe2 122.9(2) . . ?
O17 Y3 Fe2 33.1(2) . . ?
O19 Y3 Fe2 72.4(2) . . ?
O20 Y3 Fe2 155.6(2) . . ?
N7 Y3 Fe2 106.2(3) . . ?
N8 Y3 Fe2 95.8(3) . . ?
O15 Y3 Fe3 100.9(2) . . ?
O21 Y3 Fe3 33.0(2) . . ?
O18 Y3 Fe3 33.1(2) . . ?
O17 Y3 Fe3 116.0(2) . . ?
O19 Y3 Fe3 165.0(3) . . ?
O20 Y3 Fe3 82.2(2) . . ?
N7 Y3 Fe3 100.8(3) . . ?
N8 Y3 Fe3 109.4(3) . . ?
Fe2 Y3 Fe3 119.94(6) . . ?
O14 Y2 O8 106.8(3) . . ?
O14 Y2 O12 66.5(3) . . ?
O8 Y2 O12 90.5(3) . . ?
O14 Y2 O10 88.1(3) . . ?
O8 Y2 O10 66.5(3) . . ?
O12 Y2 O10 139.6(3) . . ?
O14 Y2 O13 157.5(4) . . ?
O8 Y2 O13 84.7(4) . . ?
O12 Y2 O13 134.1(3) . . ?
O10 Y2 O13 78.7(3) . . ?
O14 Y2 O11 86.9(3) . . ?
O8 Y2 O11 159.0(4) . . ?
O12 Y2 O11 80.2(3) . . ?
O10 Y2 O11 131.3(3) . . ?
O13 Y2 O11 88.3(3) . . ?
O14 Y2 N10 133.1(4) . . ?
O8 Y2 N10 82.6(4) . . ?
O12 Y2 N10 67.6(4) . . ?
O10 Y2 N10 135.3(4) . . ?
O13 Y2 N10 66.5(4) . . ?
O11 Y2 N10 76.5(4) . . ?
O14 Y2 N11 81.5(4) . . ?
O8 Y2 N11 131.2(4) . . ?
O12 Y2 N11 134.1(4) . . ?
O10 Y2 N11 65.9(4) . . ?
O13 Y2 N11 76.5(5) . . ?
O11 Y2 N11 65.4(4) . . ?
N10 Y2 N11 126.9(4) . . ?
O14 Y2 Fe1 105.8(2) . . ?
O8 Y2 Fe1 35.1(2) . . ?
O12 Y2 Fe1 123.0(3) . . ?
O10 Y2 Fe1 33.0(2) . . ?
O13 Y2 Fe1 72.3(2) . . ?
O11 Y2 Fe1 156.3(2) . . ?
N10 Y2 Fe1 106.6(3) . . ?
N11 Y2 Fe1 96.2(3) . . ?
O14 Y2 Fe2 33.1(2) . . ?
O8 Y2 Fe2 101.1(2) . . ?
O12 Y2 Fe2 33.4(2) . . ?
O10 Y2 Fe2 116.1(2) . . ?
O13 Y2 Fe2 165.1(2) . . ?
O11 Y2 Fe2 81.5(2) . . ?
N10 Y2 Fe2 100.4(3) . . ?
N11 Y2 Fe2 108.5(4) . . ?
Fe1 Y2 Fe2 119.99(5) . . ?
O29 Y1 O7 106.8(3) . . ?
O29 Y1 O32 90.1(3) . . ?
O7 Y1 O32 66.3(3) . . ?
O29 Y1 O33 67.1(3) . . ?
O7 Y1 O33 88.1(3) . . ?
O32 Y1 O33 139.6(3) . . ?
O29 Y1 O31 84.8(4) . . ?
O7 Y1 O31 157.8(3) . . ?
O32 Y1 O31 134.0(3) . . ?
O33 Y1 O31 78.9(3) . . ?
O29 Y1 O34 159.0(4) . . ?
O7 Y1 O34 86.6(3) . . ?
O32 Y1 O34 80.5(3) . . ?
O33 Y1 O34 130.8(3) . . ?
O31 Y1 O34 88.3(3) . . ?
O29 Y1 N1 81.7(4) . . ?
O7 Y1 N1 133.1(3) . . ?
O32 Y1 N1 67.8(3) . . ?
O33 Y1 N1 135.0(4) . . ?
O31 Y1 N1 66.3(4) . . ?
O34 Y1 N1 77.4(4) . . ?
O29 Y1 N2 131.4(4) . . ?
O7 Y1 N2 81.8(4) . . ?
O32 Y1 N2 134.4(4) . . ?
O33 Y1 N2 65.4(4) . . ?
O31 Y1 N2 76.4(4) . . ?
O34 Y1 N2 65.4(4) . . ?
N1 Y1 N2 127.4(5) . . ?
O29 Y1 Fe4 35.2(2) . . ?
O7 Y1 Fe4 106.0(2) . . ?
O32 Y1 Fe4 122.6(3) . . ?
O33 Y1 Fe4 33.5(2) . . ?
O31 Y1 Fe4 72.4(3) . . ?
O34 Y1 Fe4 156.4(2) . . ?
N1 Y1 Fe4 105.8(3) . . ?
N2 Y1 Fe4 96.2(3) . . ?
O29 Y1 Fe1 101.0(2) . . ?
O7 Y1 Fe1 32.9(2) . . ?
O32 Y1 Fe1 33.3(2) . . ?
O33 Y1 Fe1 116.2(2) . . ?
O31 Y1 Fe1 164.9(3) . . ?
O34 Y1 Fe1 81.4(2) . . ?
N1 Y1 Fe1 100.5(3) . . ?
N2 Y1 Fe1 108.7(3) . . ?
Fe4 Y1 Fe1 119.97(6) . . ?
O27 Y4 O23 106.5(3) . . ?
O27 Y4 O26 66.2(3) . . ?
O23 Y4 O26 90.3(3) . . ?
O27 Y4 O24 88.1(3) . . ?
O23 Y4 O24 66.6(3) . . ?
O26 Y4 O24 139.5(3) . . ?
O27 Y4 O25 157.5(4) . . ?
O23 Y4 O25 85.1(4) . . ?
O26 Y4 O25 134.2(3) . . ?
O24 Y4 O25 78.9(3) . . ?
O27 Y4 O28 87.0(3) . . ?
O23 Y4 O28 159.3(3) . . ?
O26 Y4 O28 80.7(3) . . ?
O24 Y4 O28 130.8(3) . . ?
O25 Y4 O28 87.9(4) . . ?
O27 Y4 N5 133.1(4) . . ?
O23 Y4 N5 81.9(4) . . ?
O26 Y4 N5 67.7(4) . . ?
O24 Y4 N5 134.8(4) . . ?
O25 Y4 N5 66.5(4) . . ?
O28 Y4 N5 77.5(4) . . ?
O27 Y4 N4 81.8(4) . . ?
O23 Y4 N4 131.5(4) . . ?
O26 Y4 N4 134.0(4) . . ?
O24 Y4 N4 66.0(4) . . ?
O25 Y4 N4 76.2(5) . . ?
O28 Y4 N4 64.8(4) . . ?
N5 Y4 N4 127.3(5) . . ?
O27 Y4 Fe3 105.7(2) . . ?
O23 Y4 Fe3 35.2(2) . . ?
O26 Y4 Fe3 123.0(2) . . ?
O24 Y4 Fe3 33.0(2) . . ?
O25 Y4 Fe3 72.6(2) . . ?
O28 Y4 Fe3 155.9(3) . . ?
N5 Y4 Fe3 106.1(3) . . ?
N4 Y4 Fe3 96.3(3) . . ?
O27 Y4 Fe4 32.9(2) . . ?
O23 Y4 Fe4 100.8(3) . . ?
O26 Y4 Fe4 33.3(2) . . ?
O24 Y4 Fe4 116.1(2) . . ?
O25 Y4 Fe4 165.1(2) . . ?
O28 Y4 Fe4 81.8(3) . . ?
N5 Y4 Fe4 100.5(3) . . ?
N4 Y4 Fe4 108.6(4) . . ?
Fe3 Y4 Fe4 119.87(6) . . ?
O17 Fe2 O12 106.7(4) . . ?
O17 Fe2 O14 101.9(4) . . ?
O12 Fe2 O14 76.9(4) . . ?
O17 Fe2 O16 89.5(4) . . ?
O12 Fe2 O16 93.1(4) . . ?
O14 Fe2 O16 166.6(4) . . ?
O17 Fe2 O15 78.8(4) . . ?
O12 Fe2 O15 169.6(4) . . ?
O14 Fe2 O15 93.4(4) . . ?
O16 Fe2 O15 95.8(4) . . ?
O17 Fe2 N9 153.7(5) . . ?
O12 Fe2 N9 98.1(5) . . ?
O14 Fe2 N9 92.0(4) . . ?
O16 Fe2 N9 80.4(5) . . ?
O15 Fe2 N9 78.2(5) . . ?
O17 Fe2 Y3 41.4(3) . . ?
O12 Fe2 Y3 147.7(3) . . ?
O14 Fe2 Y3 109.7(3) . . ?
O16 Fe2 Y3 83.5(3) . . ?
O15 Fe2 Y3 39.5(3) . . ?
N9 Fe2 Y3 112.9(4) . . ?
O17 Fe2 Y2 109.3(3) . . ?
O12 Fe2 Y2 39.2(3) . . ?
O14 Fe2 Y2 37.7(3) . . ?
O16 Fe2 Y2 131.5(3) . . ?
O15 Fe2 Y2 130.9(3) . . ?
N9 Fe2 Y2 95.4(4) . . ?
Y3 Fe2 Y2 139.30(6) . . ?
O10 Fe1 O7 102.1(4) . . ?
O10 Fe1 O32 106.6(4) . . ?
O7 Fe1 O32 77.2(4) . . ?
O10 Fe1 O9 89.5(4) . . ?
O7 Fe1 O9 166.5(4) . . ?
O32 Fe1 O9 92.9(4) . . ?
O10 Fe1 O8 78.6(4) . . ?
O7 Fe1 O8 93.4(4) . . ?
O32 Fe1 O8 170.0(4) . . ?
O9 Fe1 O8 95.7(4) . . ?
O10 Fe1 N12 152.9(4) . . ?
O7 Fe1 N12 92.1(4) . . ?
O32 Fe1 N12 99.0(4) . . ?
O9 Fe1 N12 80.1(5) . . ?
O8 Fe1 N12 77.6(4) . . ?
O10 Fe1 Y2 41.1(3) . . ?
O7 Fe1 Y2 109.5(3) . . ?
O32 Fe1 Y2 147.3(3) . . ?
O9 Fe1 Y2 83.8(3) . . ?
O8 Fe1 Y2 39.4(3) . . ?
N12 Fe1 Y2 112.4(3) . . ?
O10 Fe1 Y1 109.6(3) . . ?
O7 Fe1 Y1 37.9(3) . . ?
O32 Fe1 Y1 39.3(2) . . ?
O9 Fe1 Y1 131.3(3) . . ?
O8 Fe1 Y1 131.1(3) . . ?
N12 Fe1 Y1 95.8(3) . . ?
Y2 Fe1 Y1 139.28(7) . . ?
O24 Fe3 O18 107.0(4) . . ?
O24 Fe3 O21 102.2(4) . . ?
O18 Fe3 O21 78.2(4) . . ?
O24 Fe3 O22 89.1(4) . . ?
O18 Fe3 O22 92.3(4) . . ?
O21 Fe3 O22 166.9(4) . . ?
O24 Fe3 O23 78.6(4) . . ?
O18 Fe3 O23 170.3(4) . . ?
O21 Fe3 O23 93.0(4) . . ?
O22 Fe3 O23 95.7(4) . . ?
O24 Fe3 N6 153.0(4) . . ?
O18 Fe3 N6 98.5(4) . . ?
O21 Fe3 N6 91.6(4) . . ?
O22 Fe3 N6 80.9(5) . . ?
O23 Fe3 N6 77.6(4) . . ?
O24 Fe3 Y4 41.0(3) . . ?
O18 Fe3 Y4 147.5(3) . . ?
O21 Fe3 Y4 109.3(3) . . ?
O22 Fe3 Y4 83.5(3) . . ?
O23 Fe3 Y4 39.6(3) . . ?
N6 Fe3 Y4 112.5(3) . . ?
O24 Fe3 Y3 109.9(3) . . ?
O18 Fe3 Y3 39.9(3) . . ?
O21 Fe3 Y3 38.3(3) . . ?
O22 Fe3 Y3 131.4(3) . . ?
O23 Fe3 Y3 131.1(3) . . ?
N6 Fe3 Y3 95.4(3) . . ?
Y4 Fe3 Y3 139.45(7) . . ?
O33 Fe4 O26 106.5(4) . . ?
O33 Fe4 O27 102.1(4) . . ?
O26 Fe4 O27 77.8(4) . . ?
O33 Fe4 O30 88.9(4) . . ?
O26 Fe4 O30 92.5(4) . . ?
O27 Fe4 O30 166.9(4) . . ?
O33 Fe4 O29 78.9(4) . . ?
O26 Fe4 O29 170.3(4) . . ?
O27 Fe4 O29 93.4(4) . . ?
O30 Fe4 O29 95.6(4) . . ?
O33 Fe4 N3 153.8(5) . . ?
O26 Fe4 N3 98.1(4) . . ?
O27 Fe4 N3 91.6(5) . . ?
O30 Fe4 N3 81.1(5) . . ?
O29 Fe4 N3 78.0(4) . . ?
O33 Fe4 Y1 41.5(3) . . ?
O26 Fe4 Y1 147.6(3) . . ?
O27 Fe4 Y1 109.4(3) . . ?
O30 Fe4 Y1 83.5(3) . . ?
O29 Fe4 Y1 39.4(3) . . ?
N3 Fe4 Y1 112.9(4) . . ?
O33 Fe4 Y4 109.5(3) . . ?
O26 Fe4 Y4 39.7(3) . . ?
O27 Fe4 Y4 38.1(3) . . ?
O30 Fe4 Y4 131.4(3) . . ?
O29 Fe4 Y4 131.2(3) . . ?
N3 Fe4 Y4 95.1(4) . . ?
Y1 Fe4 Y4 139.35(6) . . ?
C34 O18 Fe3 131.7(8) . . ?
C34 O18 Y3 121.3(8) . . ?
Fe3 O18 Y3 106.9(4) . . ?
C17 O12 Fe2 130.1(8) . . ?
C17 O12 Y2 122.5(8) . . ?
Fe2 O12 Y2 107.4(4) . . ?
C22 O14 Fe2 118.3(8) . . ?
C22 O14 Y2 128.8(9) . . ?
Fe2 O14 Y2 109.2(4) . . ?
C8 O32 Fe1 129.6(8) . . ?
C8 O32 Y1 123.0(7) . . ?
Fe1 O32 Y1 107.3(4) . . ?
C9 O7 Fe1 120.3(9) . . ?
C9 O7 Y1 126.9(9) . . ?
Fe1 O7 Y1 109.1(4) . . ?
C42 O26 Fe4 130.3(8) . . ?
C42 O26 Y4 122.8(8) . . ?
Fe4 O26 Y4 106.9(4) . . ?
C35 O21 Fe3 120.1(9) . . ?
C35 O21 Y3 126.7(8) . . ?
Fe3 O21 Y3 108.7(4) . . ?
C53 O33 Fe4 123.3(8) . . ?
C53 O33 Y1 125.8(9) . . ?
Fe4 O33 Y1 105.0(4) . . ?
C27 O17 Fe2 123.8(8) . . ?
C27 O17 Y3 123.9(8) . . ?
Fe2 O17 Y3 105.5(4) . . ?
C48 O27 Fe4 118.3(10) . . ?
C48 O27 Y4 129.0(9) . . ?
Fe4 O27 Y4 109.0(4) . . ?
C44 O24 Fe3 123.1(8) . . ?
C44 O24 Y4 124.4(8) . . ?
Fe3 O24 Y4 106.1(4) . . ?
C21 O10 Fe1 123.6(9) . . ?
C21 O10 Y2 124.7(8) . . ?
Fe1 O10 Y2 105.9(4) . . ?
C52 O29 Fe4 117.1(9) . . ?
C52 O29 Y1 136.5(9) . . ?
Fe4 O29 Y1 105.5(4) . . ?
C0AA O23 Fe3 116.0(8) . . ?
C0AA O23 Y4 138.1(8) . . ?
Fe3 O23 Y4 105.2(4) . . ?
C23 O15 Fe2 116.7(8) . . ?
C23 O15 Y3 136.8(9) . . ?
Fe2 O15 Y3 105.4(4) . . ?
C13 O8 Fe1 117.8(8) . . ?
C13 O8 Y2 136.1(8) . . ?
Fe1 O8 Y2 105.5(4) . . ?
C36 O22 Fe3 114.3(10) . . ?
C14 O13 Y2 121.4(8) . . ?
C26 O16 Fe2 114.3(9) . . ?
C49 O30 Fe4 114.4(10) . . ?
C10 O9 Fe1 114.6(9) . . ?
C31 O19 Y3 121.0(9) . . ?
C5 O31 Y1 120.9(8) . . ?
O37 N14 O37 119.96(11) 3_565 2_665 ?
O37 N14 O37 119.96(10) 3_565 . ?
O37 N14 O37 119.96(11) 2_665 . ?
C40 O25 Y4 120.3(9) . . ?
C30 O20 Y3 120.6(10) . . ?
C4 O34 Y1 120.7(10) . . ?
C47 O28 Y4 119.6(10) . . ?
O42 N13 O40 120.5(16) . . ?
O42 N13 O41 120.6(15) . . ?
O40 N13 O41 118.9(15) . . ?
C6 N1 C7 114.2(13) . . ?
C6 N1 Y1 109.7(10) . . ?
C7 N1 Y1 109.7(8) . . ?
C18 O11 Y2 123.3(9) . . ?
C32 N7 C33 116.1(11) . . ?
C32 N7 Y3 108.6(10) . . ?
C33 N7 Y3 109.0(8) . . ?
C41 N5 C43 114.7(11) . . ?
C41 N5 Y4 109.1(9) . . ?
C43 N5 Y4 110.0(8) . . ?
C1AA N6 C37 112.4(14) . . ?
C1AA N6 Fe3 106.0(10) . . ?
C37 N6 Fe3 106.9(10) . . ?
C15 N10 C16 116.1(11) . . ?
C15 N10 Y2 109.5(9) . . ?
C16 N10 Y2 110.3(9) . . ?
C12 N12 C11 112.1(14) . . ?
C12 N12 Fe1 105.0(11) . . ?
C11 N12 Fe1 106.0(11) . . ?
N1 C7 C8 106.7(12) . . ?
N7 C33 C34 106.3(11) . . ?
N10 C16 C17 106.8(11) . . ?
C24 N9 C25 111.0(16) . . ?
C24 N9 Fe2 105.2(10) . . ?
C25 N9 Fe2 106.9(10) . . ?
C51 N3 C50 111.6(15) . . ?
C51 N3 Fe4 105.3(10) . . ?
C50 N3 Fe4 106.5(11) . . ?
O18 C34 C33 110.0(12) . . ?
N5 C43 C42 107.4(11) . . ?
O12 C17 C16 110.4(12) . . ?
O26 C42 C43 109.4(12) . . ?
O32 C8 C7 108.9(12) . . ?
O23 C0AA C1AA 112.0(13) . . ?
O29 C52 C51 111.3(13) . . ?
O8 C13 C12 109.3(12) . . ?
C54 N2 C3 120.0(14) . . ?
C54 N2 Y1 113.1(10) . . ?
C3 N2 Y1 114.4(11) . . ?
O33 C53 C54 112.5(13) . . ?
C20 N11 C19 119.8(14) . . ?
C20 N11 Y2 113.9(10) . . ?
C19 N11 Y2 113.7(11) . . ?
O15 C23 C24 112.0(14) . . ?
O24 C44 C45 111.9(13) . . ?
O25 C40 C41 110.4(13) . . ?
C45 N4 C46 122.8(16) . . ?
C45 N4 Y4 110.7(10) . . ?
C46 N4 Y4 112.9(11) . . ?
C28 N8 C29 119.6(14) . . ?
C28 N8 Y3 113.2(10) . . ?
C29 N8 Y3 114.3(11) . . ?
C30 C29 N8 115.0(16) . . ?
O17 C27 C28 113.5(13) . . ?
O30 C49 C50 110.3(14) . . ?
O22 C36 C37 110.9(15) . . ?
N2 C3 C4 114.4(16) . . ?
N5 C41 C40 108.7(12) . . ?
O10 C21 C20 112.8(13) . . ?
O13 C14 C15 109.2(13) . . ?
N11 C19 C18 118.6(16) . . ?
N7 C32 C31 108.7(12) . . ?
O16 C26 C25 111.4(14) . . ?
O19 C31 C32 110.6(12) . . ?
C29 C30 O20 114.3(16) . . ?
N10 C15 C14 109.3(12) . . ?
C19 C18 O11 107.2(16) . . ?
C3 C4 O34 112.0(16) . . ?
O9 C10 C11 109.3(14) . . ?
C46 C47 O28 116.2(17) . . ?
N1 C6 C5 109.7(14) . . ?
C47 C46 N4 118.5(18) . . ?
O31 C5 C6 109.7(12) . . ?
N11 C20 C21 113.4(14) . . ?
N6 C1AA C0AA 113.9(14) . . ?
N2 C54 C53 115.0(14) . . ?
N3 C51 C52 113.5(15) . . ?
C10 C11 N12 109.5(14) . . ?
N8 C28 C27 113.7(14) . . ?
C49 C50 N3 109.7(14) . . ?
N9 C24 C23 114.1(14) . . ?
C36 C37 N6 109.2(14) . . ?
N4 C45 C44 117.4(16) . . ?
N12 C12 C13 115.3(15) . . ?
C26 C25 N9 108.9(16) . . ?

_refine_diff_density_max         1.784
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.172

