# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
# 
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data_14eik
_database_code_depnum_ccdc_archive 'CCDC 1430759'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C99 H99 Fe6 N6 O39 Tb3, 4(H2 O), 7(C H4 O)'
_chemical_formula_sum            'C106 H135 Fe6 N6 O50 Tb3'
_chemical_formula_weight         3105.05

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.189(3)
_cell_length_b                   26.117(3)
_cell_length_c                   20.479(2)
_cell_angle_alpha                90
_cell_angle_beta                 124.572(2)
_cell_angle_gamma                90
_cell_volume                     12854(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11004
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.81

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             6256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.371
_shelx_estimated_absorpt_T_min   0.557
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, ω-scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            30941
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.972
_diffrn_reflns_theta_max         28.094
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14288
_reflns_number_gt                11040
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2000)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'

_refine_special_details          
;
 Similarity restraints were applied to the C-O distances in the 
 disordered lattice MeOH molecules. 
 Geometrical restraints were applied to the O-H bonds in the lattice
 water molecule.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0779P)²+33.8442P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14288
_refine_ls_number_parameters     770
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.5000 0.73068(2) 0.2500 0.02319(9) Uani 1 2 d S T P . .
Tb2 Tb 0.33702(2) 0.43547(2) 0.22946(2) 0.02097(8) Uani 1 1 d . . . . .
Fe1 Fe 0.39216(3) 0.67239(3) 0.24074(4) 0.02182(16) Uani 1 1 d . . . . .
Fe2 Fe 0.33088(3) 0.56567(3) 0.23132(4) 0.02182(16) Uani 1 1 d . . . . .
Fe3 Fe 0.44174(3) 0.36533(3) 0.24510(4) 0.01939(15) Uani 1 1 d . . . . .
O1 O 0.47307(14) 0.67776(13) 0.3102(2) 0.0244(7) Uani 1 1 d . . . . .
C1 C 0.5033(2) 0.6531(2) 0.3845(3) 0.0358(13) Uani 1 1 d . . . . .
H1A H 0.4971 0.6709 0.4210 0.054 Uiso 1 1 calc R U . . .
H1B H 0.5430 0.6537 0.4059 0.054 Uiso 1 1 calc R U . . .
H1C H 0.4908 0.6175 0.3782 0.054 Uiso 1 1 calc R U . . .
O2 O 0.39644(13) 0.59596(13) 0.2392(2) 0.0243(7) Uani 1 1 d . . . . .
C2 C 0.4226(3) 0.5747(3) 0.2057(6) 0.063(2) Uani 1 1 d . . . . .
H2A H 0.4281 0.5379 0.2171 0.095 Uiso 1 1 calc R U . . .
H2B H 0.4588 0.5913 0.2284 0.095 Uiso 1 1 calc R U . . .
H2C H 0.3993 0.5800 0.1482 0.095 Uiso 1 1 calc R U . . .
O3 O 0.32134(14) 0.50958(13) 0.1605(2) 0.0248(7) Uani 1 1 d . . . . .
C3 C 0.2859(3) 0.5203(2) 0.0777(3) 0.0399(14) Uani 1 1 d . . . . .
H3A H 0.2481 0.5272 0.0629 0.060 Uiso 1 1 calc R U . . .
H3B H 0.2853 0.4907 0.0478 0.060 Uiso 1 1 calc R U . . .
H3C H 0.3000 0.5503 0.0656 0.060 Uiso 1 1 calc R U . . .
O4 O 0.42920(13) 0.41561(13) 0.3038(2) 0.0244(7) Uani 1 1 d . . . . .
C4 C 0.4732(2) 0.4277(3) 0.3833(4) 0.0407(15) Uani 1 1 d . . . . .
H4A H 0.4762 0.4008 0.4189 0.061 Uiso 1 1 calc R U . . .
H4B H 0.4654 0.4605 0.3983 0.061 Uiso 1 1 calc R U . . .
H4C H 0.5083 0.4300 0.3874 0.061 Uiso 1 1 calc R U . . .
O5 O 0.5000 0.40906(18) 0.2500 0.0228(10) Uani 1 2 d S T P . .
C5 C 0.5000 0.4615(3) 0.2500 0.066(3) Uani 1 2 d S T P . .
H5A H 0.4904 0.4740 0.1985 0.099 Uiso 0.5 1 calc R U P . .
H5B H 0.5370 0.4740 0.2920 0.099 Uiso 0.5 1 calc R U P . .
H5C H 0.4726 0.4740 0.2595 0.099 Uiso 0.5 1 calc R U P . .
O6 O 0.40885(13) 0.69535(13) 0.1614(2) 0.0237(7) Uani 1 1 d . . . . .
C6 C 0.3723(2) 0.71486(19) 0.0886(3) 0.0240(10) Uani 1 1 d . . . . .
C7 C 0.3918(2) 0.7492(2) 0.0565(3) 0.0275(11) Uani 1 1 d . . . . .
C8 C 0.3580(2) 0.7688(2) -0.0181(3) 0.0337(13) Uani 1 1 d . . . . .
H8 H 0.3722 0.7920 -0.0382 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3020(2) 0.7542(2) -0.0646(4) 0.0389(14) Uani 1 1 d . . . . .
H9 H 0.2781 0.7674 -0.1168 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2815(2) 0.7211(2) -0.0353(3) 0.0334(12) Uani 1 1 d . . . . .
H10 H 0.2434 0.7113 -0.0678 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3155(2) 0.7017(2) 0.0412(3) 0.0284(11) Uani 1 1 d . . . . .
C12 C 0.2899(2) 0.6669(2) 0.0679(3) 0.0282(11) Uani 1 1 d . . . . .
H12 H 0.2544 0.6530 0.0292 0.034 Uiso 1 1 calc R U . . .
N1 N 0.31275(17) 0.65419(15) 0.1400(3) 0.0237(9) Uani 1 1 d . . . . .
O7 O 0.28429(14) 0.61929(13) 0.1547(2) 0.0264(8) Uani 1 1 d . . . . .
O8 O 0.44829(15) 0.76104(14) 0.1083(2) 0.0298(8) Uani 1 1 d . . . . .
C13 C 0.4731(3) 0.7866(3) 0.0733(4) 0.0529(19) Uani 1 1 d . . . . .
H13A H 0.4624 0.7690 0.0242 0.079 Uiso 1 1 calc R U . . .
H13B H 0.5137 0.7860 0.1105 0.079 Uiso 1 1 calc R U . . .
H13C H 0.4603 0.8222 0.0613 0.079 Uiso 1 1 calc R U . . .
O9 O 0.36699(14) 0.50837(13) 0.3149(2) 0.0227(7) Uani 1 1 d . . . . .
C14 C 0.3686(2) 0.50774(18) 0.3820(3) 0.0222(10) Uani 1 1 d . . . . .
C15 C 0.3664(2) 0.46081(19) 0.4127(3) 0.0250(10) Uani 1 1 d . . . . .
C16 C 0.3697(2) 0.4571(2) 0.4829(3) 0.0314(12) Uani 1 1 d . . . . .
H16 H 0.3681 0.4245 0.5022 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3755(3) 0.5011(2) 0.5244(3) 0.0345(13) Uani 1 1 d . . . . .
H17 H 0.3783 0.4988 0.5729 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3770(2) 0.5483(2) 0.4953(3) 0.0313(12) Uani 1 1 d . . . . .
H18 H 0.3811 0.5784 0.5243 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3728(2) 0.55271(19) 0.4240(3) 0.0262(11) Uani 1 1 d . . . . .
C20 C 0.3774(2) 0.6043(2) 0.4006(3) 0.0277(11) Uani 1 1 d . . . . .
H20 H 0.3910 0.6310 0.4387 0.033 Uiso 1 1 calc R U . . .
N2 N 0.36389(17) 0.61502(16) 0.3304(3) 0.0253(9) Uani 1 1 d . . . . .
O10 O 0.37342(15) 0.66419(13) 0.3187(2) 0.0277(8) Uani 1 1 d . . . . .
O11 O 0.36097(15) 0.41828(13) 0.3680(2) 0.0259(7) Uani 1 1 d . . . . .
C21 C 0.3782(3) 0.3702(2) 0.4107(4) 0.0438(15) Uani 1 1 d . . . . .
H21A H 0.4129 0.3752 0.4630 0.066 Uiso 1 1 calc R U . . .
H21B H 0.3840 0.3448 0.3809 0.066 Uiso 1 1 calc R U . . .
H21C H 0.3492 0.3580 0.4172 0.066 Uiso 1 1 calc R U . . .
O12 O 0.36638(13) 0.39381(12) 0.15338(19) 0.0209(7) Uani 1 1 d . . . . .
C22 C 0.3299(2) 0.36588(18) 0.0892(3) 0.0223(10) Uani 1 1 d . . . . .
C23 C 0.2724(2) 0.3730(2) 0.0527(3) 0.0290(11) Uani 1 1 d . . . . .
C24 C 0.2332(2) 0.3470(2) -0.0149(4) 0.0392(14) Uani 1 1 d . . . . .
H24 H 0.1947 0.3525 -0.0381 0.047 Uiso 1 1 calc R U . . .
C25 C 0.2498(2) 0.3125(2) -0.0494(4) 0.0426(15) Uani 1 1 d . . . . .
H25 H 0.2227 0.2945 -0.0961 0.051 Uiso 1 1 calc R U . . .
C26 C 0.3052(2) 0.3046(2) -0.0156(3) 0.0345(13) Uani 1 1 d . . . . .
H26 H 0.3164 0.2814 -0.0398 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3457(2) 0.33008(19) 0.0537(3) 0.0239(10) Uani 1 1 d . . . . .
C28 C 0.4036(2) 0.31955(18) 0.0841(3) 0.0244(10) Uani 1 1 d . . . . .
H28A H 0.4113 0.3025 0.0503 0.029 Uiso 1 1 calc R U . . .
N3 N 0.44460(16) 0.33209(15) 0.1540(2) 0.0212(8) Uani 1 1 d . . . . .
O13 O 0.49696(13) 0.32172(13) 0.1725(2) 0.0249(7) Uani 1 1 d D . . . .
O14 O 0.25940(14) 0.40849(15) 0.0905(2) 0.0334(9) Uani 1 1 d . . . . .
C29 C 0.2009(2) 0.4190(3) 0.0522(4) 0.061(2) Uani 1 1 d . . . . .
H29A H 0.1851 0.4320 -0.0014 0.091 Uiso 1 1 calc R U . . .
H29B H 0.1962 0.4446 0.0829 0.091 Uiso 1 1 calc R U . . .
H29C H 0.1816 0.3874 0.0491 0.091 Uiso 1 1 calc R U . . .
O15 O 0.43798(14) 0.79120(13) 0.2405(2) 0.0285(8) Uani 1 1 d . . . . .
O16 O 0.37281(15) 0.74778(13) 0.2436(2) 0.0297(8) Uani 1 1 d . . . . .
C30 C 0.3913(2) 0.7878(2) 0.2301(3) 0.0258(11) Uani 1 1 d . . . . .
C31 C 0.3537(2) 0.8335(2) 0.1978(3) 0.0312(12) Uani 1 1 d . . . . .
C32 C 0.3592(3) 0.8694(2) 0.1520(4) 0.0427(15) Uani 1 1 d . . . . .
H32 H 0.3878 0.8655 0.1435 0.051 Uiso 1 1 calc R U . . .
C33 C 0.3232(3) 0.9105(3) 0.1193(5) 0.063(2) Uani 1 1 d . . . . .
H33 H 0.3273 0.9348 0.0884 0.075 Uiso 1 1 calc R U . . .
C34 C 0.2817(3) 0.9164(3) 0.1309(5) 0.066(2) Uani 1 1 d . . . . .
H34 H 0.2570 0.9447 0.1078 0.079 Uiso 1 1 calc R U . . .
C35 C 0.2756(3) 0.8814(3) 0.1759(5) 0.056(2) Uani 1 1 d . . . . .
H35 H 0.2474 0.8861 0.1852 0.067 Uiso 1 1 calc R U . . .
C36 C 0.3109(3) 0.8392(2) 0.2075(4) 0.0440(15) Uani 1 1 d . . . . .
H36 H 0.3054 0.8141 0.2361 0.053 Uiso 1 1 calc R U . . .
O17 O 0.26065(15) 0.54913(14) 0.2278(2) 0.0314(9) Uani 1 1 d . . . . .
O18 O 0.25765(13) 0.46326(13) 0.2206(2) 0.0259(8) Uani 1 1 d . . . . .
C37 C 0.2405(2) 0.5062(2) 0.2261(4) 0.0309(12) Uani 1 1 d . . . . .
C38 C 0.19275(19) 0.50784(19) 0.2347(4) 0.061(2) Uani 1 1 d G . . . .
C39 C 0.1906(2) 0.54516(19) 0.2812(4) 0.091(3) Uani 1 1 d G . . . .
H39 H 0.2199 0.5693 0.3091 0.109 Uiso 1 1 calc R U . . .
C40 C 0.1454(3) 0.5472(2) 0.2869(5) 0.097(4) Uani 1 1 d G . . . .
H40 H 0.1439 0.5727 0.3187 0.117 Uiso 1 1 calc R U . . .
C41 C 0.1024(2) 0.5119(3) 0.2461(5) 0.123(5) Uani 1 1 d G . . . .
H41 H 0.0715 0.5133 0.2500 0.148 Uiso 1 1 calc R U . . .
C42 C 0.1046(2) 0.4746(3) 0.1996(4) 0.122(5) Uani 1 1 d G . . . .
H42 H 0.0752 0.4505 0.1717 0.146 Uiso 1 1 calc R U . . .
C43 C 0.1497(2) 0.4726(2) 0.1938(4) 0.080(3) Uani 1 1 d G . . . .
H43 H 0.1512 0.4471 0.1620 0.096 Uiso 1 1 calc R U . . .
O19 O 0.32305(14) 0.34950(13) 0.2345(2) 0.0274(8) Uani 1 1 d . . . . .
O20 O 0.39561(14) 0.30707(13) 0.2499(2) 0.0245(7) Uani 1 1 d . . . . .
C44 C 0.3493(2) 0.30931(18) 0.2421(3) 0.0223(10) Uani 1 1 d . . . . .
C45 C 0.3256(2) 0.2595(2) 0.2470(3) 0.0271(11) Uani 1 1 d . . . . .
C46 C 0.2703(2) 0.2586(2) 0.2240(3) 0.0323(12) Uani 1 1 d . . . . .
H46 H 0.2483 0.2888 0.2048 0.039 Uiso 1 1 calc R U . . .
C47 C 0.2479(3) 0.2133(2) 0.2295(4) 0.0397(14) Uani 1 1 d . . . . .
H47 H 0.2102 0.2124 0.2132 0.048 Uiso 1 1 calc R U . . .
C48 C 0.2793(3) 0.1700(2) 0.2581(4) 0.0415(15) Uani 1 1 d . . . . .
H48 H 0.2638 0.1391 0.2619 0.050 Uiso 1 1 calc R U . . .
C49 C 0.3346(3) 0.1712(2) 0.2818(4) 0.0431(15) Uani 1 1 d . . . . .
H49 H 0.3567 0.1411 0.3021 0.052 Uiso 1 1 calc R U . . .
C50 C 0.3573(2) 0.2164(2) 0.2759(4) 0.0361(13) Uani 1 1 d . . . . .
H50 H 0.3949 0.2171 0.2919 0.043 Uiso 1 1 calc R U . . .
O61 O 0.5156(2) 0.2562(3) 0.0784(3) 0.0796(19) Uani 1 1 d D . . . .
H611 H 0.512(4) 0.275(3) 0.116(5) 0.119 Uiso 1 1 d D U . . .
H612 H 0.482(2) 0.262(4) 0.029(4) 0.119 Uiso 1 1 d D U . . .
O62 O 0.41137(18) 0.73662(16) 0.4386(2) 0.0415(10) Uani 1 1 d D . . . .
H62 H 0.3951 0.7183 0.3977 0.062 Uiso 1 1 calc R U . . .
C62 C 0.3888(4) 0.7877(3) 0.4183(5) 0.069(2) Uani 1 1 d D . . . .
H62A H 0.4029 0.8074 0.4669 0.104 Uiso 1 1 calc R U . . .
H62B H 0.3481 0.7860 0.3876 0.104 Uiso 1 1 calc R U . . .
H62C H 0.4000 0.8044 0.3866 0.104 Uiso 1 1 calc R U . . .
O63A O 0.4230(5) 0.1536(5) 0.1946(7) 0.079(3) Uiso 0.5 1 d D U P A 1
O63B O 0.4154(7) 0.1494(6) 0.1211(10) 0.115(5) Uiso 0.5 1 d D U P A 2
C63 C 0.4188(5) 0.2009(4) 0.1598(7) 0.104(4) Uani 1 1 d D U . . .
O64A O 0.0808(8) 0.5864(8) -0.0122(11) 0.136(6) Uiso 0.5 1 d D . P B 1
C64A C 0.1412(9) 0.5824(11) 0.0490(14) 0.087(7) Uiso 0.5 1 d D . P B 1
O64B O 0.1572(11) 0.5904(11) 0.0442(16) 0.168(11) Uiso 0.5 1 d . . P C 2
O65A O 0.5149(7) 0.1589(6) 0.1290(10) 0.109(5) Uiso 0.5 1 d . . P D 1
O65B O 0.5171(7) 0.1480(6) 0.0742(11) 0.122(5) Uiso 0.5 1 d D . P E 2
C65B C 0.5048(10) 0.0986(8) 0.0280(13) 0.102(7) Uiso 0.5 1 d D . P E 2
O66 O 0.0296(12) 0.5467(10) -0.1724(16) 0.224(12) Uiso 0.5 1 d D . P F -1
C66 C -0.0009(11) 0.5916(9) -0.2232(13) 0.105(7) Uiso 0.5 1 d D . P F -1


_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
Tb1 O1 2.269(3) 2_655 ?
Tb1 O1 2.269(3) . ?
Tb1 O15 2.327(3) . ?
Tb1 O15 2.327(3) 2_655 ?
Tb1 O6 2.397(3) . ?
Tb1 O6 2.397(3) 2_655 ?
Tb1 O8 2.522(4) 2_655 ?
Tb1 O8 2.522(4) . ?
Tb1 Fe1 3.4036(7) . ?
Tb1 Fe1 3.4036(7) 2_655 ?
Tb2 O4 2.275(3) . ?
Tb2 O3 2.283(3) . ?
Tb2 O19 2.295(3) . ?
Tb2 O18 2.335(3) . ?
Tb2 O9 2.391(3) . ?
Tb2 O12 2.421(3) . ?
Tb2 O14 2.532(4) . ?
Tb2 O11 2.547(3) . ?
Tb2 Fe2 3.4063(8) . ?
Tb2 Fe3 3.4192(7) . ?
Fe1 O1 1.951(3) . ?
Fe1 O10 1.970(3) . ?
Fe1 O2 2.001(3) . ?
Fe1 O6 2.034(3) . ?
Fe1 O16 2.058(4) . ?
Fe1 N1 2.104(4) . ?
Fe2 O7 1.962(3) . ?
Fe2 O3 1.966(3) . ?
Fe2 O2 1.991(3) . ?
Fe2 O17 2.056(3) . ?
Fe2 O9 2.058(3) . ?
Fe2 N2 2.118(4) . ?
Fe3 O4 1.950(3) . ?
Fe3 O13 1.980(3) 2_655 ?
Fe3 O5 2.003(3) . ?
Fe3 O12 2.057(3) . ?
Fe3 O20 2.071(3) . ?
Fe3 N3 2.103(4) . ?
O1 C1 1.408(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 C2 1.399(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C3 1.426(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C4 1.423(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O5 C5 1.370(10) . ?
O5 Fe3 2.003(3) 2_655 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O6 C6 1.347(6) . ?
C6 C11 1.409(7) . ?
C6 C7 1.410(7) . ?
C7 C8 1.364(8) . ?
C7 O8 1.397(6) . ?
C8 C9 1.397(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.464(7) . ?
C12 N1 1.273(7) . ?
C12 H12 0.9500 . ?
N1 O7 1.376(5) . ?
O8 C13 1.440(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O9 C14 1.347(6) . ?
C14 C15 1.396(7) . ?
C14 C19 1.420(7) . ?
C15 C16 1.388(7) . ?
C15 O11 1.390(6) . ?
C16 C17 1.383(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.461(7) . ?
C20 N2 1.287(7) . ?
C20 H20 0.9500 . ?
N2 O10 1.364(5) . ?
O11 C21 1.449(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O12 C22 1.344(6) . ?
C22 C23 1.410(7) . ?
C22 C27 1.412(7) . ?
C23 C24 1.375(8) . ?
C23 O14 1.391(6) . ?
C24 C25 1.390(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.458(7) . ?
C28 N3 1.283(6) . ?
C28 H28A 0.9500 . ?
N3 O13 1.377(5) . ?
O13 Fe3 1.980(3) 2_655 ?
O14 C29 1.445(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O15 C30 1.258(6) . ?
O16 C30 1.275(6) . ?
C30 C31 1.499(7) . ?
C31 C36 1.380(8) . ?
C31 C32 1.399(8) . ?
C32 C33 1.380(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.370(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O17 C37 1.256(6) . ?
O18 C37 1.259(6) . ?
C37 C38 1.502(6) . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
O19 C44 1.257(6) . ?
O20 C44 1.268(6) . ?
C44 C45 1.503(6) . ?
C45 C50 1.362(8) . ?
C45 C46 1.402(7) . ?
C46 C47 1.387(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.362(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.395(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(8) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
O61 H611 0.97(3) . ?
O61 H612 0.93(3) . ?
O62 C62 1.440(8) . ?
O62 H62 0.8400 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O63A C63 1.397(12) . ?
O63B C63 1.535(13) . ?
O64A C64A 1.477(16) . ?
O65B C65B 1.516(15) . ?
O66 C66 1.484(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O1 104.94(18) 2_655 . ?
O1 Tb1 O15 149.47(13) 2_655 . ?
O1 Tb1 O15 88.07(12) . . ?
O1 Tb1 O15 88.07(12) 2_655 2_655 ?
O1 Tb1 O15 149.47(13) . 2_655 ?
O15 Tb1 O15 94.41(17) . 2_655 ?
O1 Tb1 O6 86.11(11) 2_655 . ?
O1 Tb1 O6 66.34(12) . . ?
O15 Tb1 O6 73.83(12) . . ?
O15 Tb1 O6 143.29(12) 2_655 . ?
O1 Tb1 O6 66.35(12) 2_655 2_655 ?
O1 Tb1 O6 86.11(11) . 2_655 ?
O15 Tb1 O6 143.29(12) . 2_655 ?
O15 Tb1 O6 73.83(12) 2_655 2_655 ?
O6 Tb1 O6 134.71(16) . 2_655 ?
O1 Tb1 O8 130.63(12) 2_655 2_655 ?
O1 Tb1 O8 74.44(12) . 2_655 ?
O15 Tb1 O8 79.16(12) . 2_655 ?
O15 Tb1 O8 76.17(12) 2_655 2_655 ?
O6 Tb1 O8 132.44(11) . 2_655 ?
O6 Tb1 O8 64.36(11) 2_655 2_655 ?
O1 Tb1 O8 74.44(12) 2_655 . ?
O1 Tb1 O8 130.63(12) . . ?
O15 Tb1 O8 76.17(12) . . ?
O15 Tb1 O8 79.16(12) 2_655 . ?
O6 Tb1 O8 64.36(11) . . ?
O6 Tb1 O8 132.43(11) 2_655 . ?
O8 Tb1 O8 143.36(17) 2_655 . ?
O1 Tb1 Fe1 106.97(9) 2_655 . ?
O1 Tb1 Fe1 33.19(8) . . ?
O15 Tb1 Fe1 69.40(8) . . ?
O15 Tb1 Fe1 163.66(8) 2_655 . ?
O6 Tb1 Fe1 36.03(8) . . ?
O6 Tb1 Fe1 117.66(8) 2_655 . ?
O8 Tb1 Fe1 97.78(8) 2_655 . ?
O8 Tb1 Fe1 98.39(8) . . ?
O1 Tb1 Fe1 33.19(8) 2_655 2_655 ?
O1 Tb1 Fe1 106.97(9) . 2_655 ?
O15 Tb1 Fe1 163.66(8) . 2_655 ?
O15 Tb1 Fe1 69.40(8) 2_655 2_655 ?
O6 Tb1 Fe1 117.66(8) . 2_655 ?
O6 Tb1 Fe1 36.03(8) 2_655 2_655 ?
O8 Tb1 Fe1 98.39(8) 2_655 2_655 ?
O8 Tb1 Fe1 97.78(8) . 2_655 ?
Fe1 Tb1 Fe1 126.85(3) . 2_655 ?
O4 Tb2 O3 110.68(12) . . ?
O4 Tb2 O19 85.39(12) . . ?
O3 Tb2 O19 151.47(13) . . ?
O4 Tb2 O18 150.13(12) . . ?
O3 Tb2 O18 81.18(12) . . ?
O19 Tb2 O18 96.54(12) . . ?
O4 Tb2 O9 83.63(11) . . ?
O3 Tb2 O9 68.86(12) . . ?
O19 Tb2 O9 138.33(12) . . ?
O18 Tb2 O9 75.16(11) . . ?
O4 Tb2 O12 67.18(11) . . ?
O3 Tb2 O12 90.18(11) . . ?
O19 Tb2 O12 74.08(11) . . ?
O18 Tb2 O12 142.00(11) . . ?
O9 Tb2 O12 135.47(11) . . ?
O4 Tb2 O14 130.76(11) . . ?
O3 Tb2 O14 78.66(13) . . ?
O19 Tb2 O14 73.12(13) . . ?
O18 Tb2 O14 77.52(12) . . ?
O9 Tb2 O14 140.06(12) . . ?
O12 Tb2 O14 64.49(11) . . ?
O4 Tb2 O11 75.02(12) . . ?
O3 Tb2 O11 132.06(11) . . ?
O19 Tb2 O11 73.81(12) . . ?
O18 Tb2 O11 76.95(12) . . ?
O9 Tb2 O11 64.52(11) . . ?
O12 Tb2 O11 131.60(11) . . ?
O14 Tb2 O11 135.06(12) . . ?
O4 Tb2 Fe2 105.65(9) . . ?
O3 Tb2 Fe2 33.64(9) . . ?
O19 Tb2 Fe2 164.67(8) . . ?
O18 Tb2 Fe2 68.56(8) . . ?
O9 Tb2 Fe2 36.55(8) . . ?
O12 Tb2 Fe2 119.73(8) . . ?
O14 Tb2 Fe2 105.73(9) . . ?
O11 Tb2 Fe2 98.42(8) . . ?
O4 Tb2 Fe3 32.90(8) . . ?
O3 Tb2 Fe3 111.53(8) . . ?
O19 Tb2 Fe3 69.13(8) . . ?
O18 Tb2 Fe3 165.66(9) . . ?
O9 Tb2 Fe3 114.95(8) . . ?
O12 Tb2 Fe3 36.43(8) . . ?
O14 Tb2 Fe3 97.95(8) . . ?
O11 Tb2 Fe3 97.78(8) . . ?
Fe2 Tb2 Fe3 125.706(17) . . ?
O1 Fe1 O10 101.23(15) . . ?
O1 Fe1 O2 91.30(14) . . ?
O10 Fe1 O2 87.33(14) . . ?
O1 Fe1 O6 79.74(14) . . ?
O10 Fe1 O6 169.00(14) . . ?
O2 Fe1 O6 103.63(14) . . ?
O1 Fe1 O16 98.55(15) . . ?
O10 Fe1 O16 82.77(14) . . ?
O2 Fe1 O16 167.20(14) . . ?
O6 Fe1 O16 86.25(14) . . ?
O1 Fe1 N1 159.26(15) . . ?
O10 Fe1 N1 96.41(16) . . ?
O2 Fe1 N1 78.64(15) . . ?
O6 Fe1 N1 85.03(15) . . ?
O16 Fe1 N1 94.38(15) . . ?
O1 Fe1 Tb1 39.54(10) . . ?
O10 Fe1 Tb1 132.57(11) . . ?
O2 Fe1 Tb1 112.51(9) . . ?
O6 Fe1 Tb1 43.89(10) . . ?
O16 Fe1 Tb1 80.24(10) . . ?
N1 Fe1 Tb1 128.69(11) . . ?
O7 Fe2 O3 101.43(15) . . ?
O7 Fe2 O2 88.80(14) . . ?
O3 Fe2 O2 94.77(14) . . ?
O7 Fe2 O17 84.09(14) . . ?
O3 Fe2 O17 95.52(15) . . ?
O2 Fe2 O17 168.48(14) . . ?
O7 Fe2 O9 168.44(14) . . ?
O3 Fe2 O9 82.13(14) . . ?
O2 Fe2 O9 101.94(14) . . ?
O17 Fe2 O9 84.62(14) . . ?
O7 Fe2 N2 93.66(16) . . ?
O3 Fe2 N2 163.04(16) . . ?
O2 Fe2 N2 77.70(15) . . ?
O17 Fe2 N2 93.68(16) . . ?
O9 Fe2 N2 84.59(15) . . ?
O7 Fe2 Tb2 136.09(11) . . ?
O3 Fe2 Tb2 40.04(10) . . ?
O2 Fe2 Tb2 110.08(10) . . ?
O17 Fe2 Tb2 81.23(10) . . ?
O9 Fe2 Tb2 43.78(9) . . ?
N2 Fe2 Tb2 128.31(12) . . ?
O4 Fe3 O13 104.88(15) . 2_655 ?
O4 Fe3 O5 92.08(14) . . ?
O13 Fe3 O5 87.39(12) 2_655 . ?
O4 Fe3 O12 80.90(13) . . ?
O13 Fe3 O12 165.31(13) 2_655 . ?
O5 Fe3 O12 106.09(12) . . ?
O4 Fe3 O20 96.37(14) . . ?
O13 Fe3 O20 80.47(13) 2_655 . ?
O5 Fe3 O20 166.64(14) . . ?
O12 Fe3 O20 85.51(13) . . ?
O4 Fe3 N3 160.25(16) . . ?
O13 Fe3 N3 92.72(15) 2_655 . ?
O5 Fe3 N3 79.61(13) . . ?
O12 Fe3 N3 84.22(14) . . ?
O20 Fe3 N3 95.34(14) . . ?
O4 Fe3 Tb2 39.32(10) . . ?
O13 Fe3 Tb2 135.68(10) 2_655 . ?
O5 Fe3 Tb2 112.81(11) . . ?
O12 Fe3 Tb2 44.34(9) . . ?
O20 Fe3 Tb2 80.05(10) . . ?
N3 Fe3 Tb2 128.44(11) . . ?
C1 O1 Fe1 120.8(3) . . ?
C1 O1 Tb1 131.9(3) . . ?
Fe1 O1 Tb1 107.27(15) . . ?
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 . . ?
C2 O2 Fe2 124.7(3) . . ?
C2 O2 Fe1 117.4(4) . . ?
Fe2 O2 Fe1 109.37(15) . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 O3 Fe2 115.8(3) . . ?
C3 O3 Tb2 131.0(3) . . ?
Fe2 O3 Tb2 106.32(15) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 O4 Fe3 119.4(3) . . ?
C4 O4 Tb2 132.2(3) . . ?
Fe3 O4 Tb2 107.78(15) . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 O5 Fe3 124.76(11) . . ?
C5 O5 Fe3 124.76(11) . 2_655 ?
Fe3 O5 Fe3 110.5(2) . 2_655 ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O6 Fe1 126.7(3) . . ?
C6 O6 Tb1 122.3(3) . . ?
Fe1 O6 Tb1 100.07(14) . . ?
O6 C6 C11 123.7(4) . . ?
O6 C6 C7 118.7(4) . . ?
C11 C6 C7 117.6(5) . . ?
C8 C7 O8 124.1(5) . . ?
C8 C7 C6 122.2(5) . . ?
O8 C7 C6 113.7(4) . . ?
C7 C8 C9 119.0(5) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.9(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 119.8(5) . . ?
C10 C11 C12 117.3(5) . . ?
C6 C11 C12 122.9(5) . . ?
N1 C12 C11 123.6(5) . . ?
N1 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C12 N1 O7 116.3(4) . . ?
C12 N1 Fe1 129.7(3) . . ?
O7 N1 Fe1 113.6(3) . . ?
N1 O7 Fe2 114.6(3) . . ?
C7 O8 C13 115.8(4) . . ?
C7 O8 Tb1 118.8(3) . . ?
C13 O8 Tb1 125.2(3) . . ?
O8 C13 H13A 109.5 . . ?
O8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 O9 Fe2 124.2(3) . . ?
C14 O9 Tb2 121.6(3) . . ?
Fe2 O9 Tb2 99.68(14) . . ?
O9 C14 C15 119.1(4) . . ?
O9 C14 C19 123.3(4) . . ?
C15 C14 C19 117.6(5) . . ?
C16 C15 O11 122.7(5) . . ?
C16 C15 C14 122.3(5) . . ?
O11 C15 C14 114.9(4) . . ?
C17 C16 C15 119.5(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 121.3(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 119.4(5) . . ?
C18 C19 C20 116.7(5) . . ?
C14 C19 C20 123.7(5) . . ?
N2 C20 C19 122.8(5) . . ?
N2 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 N2 O10 116.0(4) . . ?
C20 N2 Fe2 128.4(4) . . ?
O10 N2 Fe2 115.6(3) . . ?
N2 O10 Fe1 115.0(3) . . ?
C15 O11 C21 115.1(4) . . ?
C15 O11 Tb2 116.7(3) . . ?
C21 O11 Tb2 127.4(3) . . ?
O11 C21 H21A 109.5 . . ?
O11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O12 Fe3 122.7(3) . . ?
C22 O12 Tb2 120.0(3) . . ?
Fe3 O12 Tb2 99.24(13) . . ?
O12 C22 C23 119.4(4) . . ?
O12 C22 C27 123.6(4) . . ?
C23 C22 C27 116.9(4) . . ?
C24 C23 O14 123.8(5) . . ?
C24 C23 C22 121.9(5) . . ?
O14 C23 C22 114.3(4) . . ?
C23 C24 C25 120.0(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.2(5) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 120.2(5) . . ?
C26 C27 C28 116.8(4) . . ?
C22 C27 C28 122.9(4) . . ?
N3 C28 C27 123.4(4) . . ?
N3 C28 H28A 118.3 . . ?
C27 C28 H28A 118.3 . . ?
C28 N3 O13 116.4(4) . . ?
C28 N3 Fe3 127.9(3) . . ?
O13 N3 Fe3 115.7(3) . . ?
N3 O13 Fe3 116.5(3) . 2_655 ?
C23 O14 C29 115.8(4) . . ?
C23 O14 Tb2 117.3(3) . . ?
C29 O14 Tb2 125.9(3) . . ?
O14 C29 H29A 109.5 . . ?
O14 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O14 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O15 Tb1 133.0(3) . . ?
C30 O16 Fe1 128.3(3) . . ?
O15 C30 O16 125.0(5) . . ?
O15 C30 C31 118.0(5) . . ?
O16 C30 C31 117.0(4) . . ?
C36 C31 C32 118.9(5) . . ?
C36 C31 C30 121.3(5) . . ?
C32 C31 C30 119.7(5) . . ?
C33 C32 C31 120.0(6) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.5(7) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.3(7) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.5(7) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 120.6(7) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C37 O17 Fe2 129.0(3) . . ?
C37 O18 Tb2 134.1(3) . . ?
O17 C37 O18 126.5(5) . . ?
O17 C37 C38 115.0(4) . . ?
O18 C37 C38 118.5(4) . . ?
C39 C38 C43 120.0 . . ?
C39 C38 C37 120.4(4) . . ?
C43 C38 C37 119.5(4) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C44 O19 Tb2 135.4(3) . . ?
C44 O20 Fe3 129.4(3) . . ?
O19 C44 O20 125.9(4) . . ?
O19 C44 C45 117.3(4) . . ?
O20 C44 C45 116.8(4) . . ?
C50 C45 C46 120.0(5) . . ?
C50 C45 C44 121.2(5) . . ?
C46 C45 C44 118.7(5) . . ?
C47 C46 C45 119.6(6) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 C46 120.6(5) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 119.7(5) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 120.2(6) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C45 C50 C49 119.9(5) . . ?
C45 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
H611 O61 H612 105(9) . . ?
C62 O62 H62 109.5 . . ?
O62 C62 H62A 109.5 . . ?
O62 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O62 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O61 H611 O13 0.97(3) 1.89(3) 2.851(6) 168(9) .
O61 H612 O62 0.93(3) 1.84(3) 2.756(7) 169(10) 6_565
O62 H62 O10 0.84 1.96 2.785(5) 165.6 .

_refine_diff_density_max         2.875
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.166

_shelxl_version_number           2013-2


_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_ikfe6dy3_sq
_database_code_depnum_ccdc_archive 'CCDC 1430760'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 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         'C99 H99 Dy3 Fe6 N6 O39, 2(H2 O), 10(C H4 O)'
_chemical_formula_sum            'C109 H143 Dy3 Fe6 N6 O51'
_chemical_formula_weight         3175.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0043 0.0021 '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 0.0082 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0142 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3536 1.0498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1899 5.4020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.2726(9)
_cell_length_b                   26.0163(8)
_cell_length_c                   20.8386(6)
_cell_angle_alpha                90
_cell_angle_beta                 125.139(1)
_cell_angle_gamma                90
_cell_volume                     12977.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9754
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      32.34

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             6404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.348
_shelx_estimated_absorpt_T_min   0.689
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.80000
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, ω-scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            82251
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.370
_diffrn_reflns_theta_max         30.419
_diffrn_reflns_theta_full        28.685
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             13684
_reflns_number_gt                11049
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were measured on the SCD beamline at the ANKA Synchrotron,
 Karlsruhe, Germany, using Si-monochromated radiation of
 wavelength 0.80000 Angstrom.

 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       'Apex2 (Bruker AXS Inc., 2005)'
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS Inc., 2005)'
_computing_structure_solution    'Apex2 (Bruker AXS Inc., 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          SQUEEZE

# start Validation Reply Form
_vrf_PLAT602_ikfe6dy3_sq         
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure         
RESPONSE: Badly disordered lattice MeOH molecules were SQUEEZEd. See
_refine_special_details above.
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0907P)²+35.6064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13684
_refine_ls_number_parameters     696
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.2114
_refine_ls_wR_factor_gt          0.1926
_refine_ls_goodness_of_fit_ref   1.549
_refine_ls_restrained_S_all      1.547
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.5000 0.72741(2) 0.2500 0.04048(14) Uani 1 2 d S T P . .
Dy2 Dy 0.33641(2) 0.43113(2) 0.23012(2) 0.03585(12) Uani 1 1 d . . . . .
Fe1 Fe 0.39203(4) 0.66905(4) 0.23953(6) 0.0379(2) Uani 1 1 d . . . . .
Fe2 Fe 0.33013(4) 0.56186(4) 0.22986(6) 0.0370(2) Uani 1 1 d . . . . .
Fe3 Fe 0.44144(4) 0.36278(3) 0.24478(5) 0.0342(2) Uani 1 1 d . . . . .
O1 O 0.4734(2) 0.67410(19) 0.3086(3) 0.0428(10) Uani 1 1 d . . . . .
C1 C 0.5031(4) 0.6492(4) 0.3826(4) 0.057(2) Uani 1 1 d . . . . .
H1A H 0.4944 0.6658 0.4166 0.085 Uiso 1 1 calc R U . . .
H1B H 0.5433 0.6517 0.4068 0.085 Uiso 1 1 calc R U . . .
H1C H 0.4921 0.6129 0.3755 0.085 Uiso 1 1 calc R U . . .
O2 O 0.39556(19) 0.59206(17) 0.2373(3) 0.0379(10) Uani 1 1 d . . . . .
C2 C 0.4237(5) 0.5712(4) 0.2088(9) 0.091(4) Uani 1 1 d . . . . .
H2A H 0.4630 0.5660 0.2522 0.136 Uiso 1 1 calc R U . . .
H2B H 0.4214 0.5946 0.1703 0.136 Uiso 1 1 calc R U . . .
H2C H 0.4069 0.5381 0.1838 0.136 Uiso 1 1 calc R U . . .
O3 O 0.3208(2) 0.50446(17) 0.1616(3) 0.0373(10) Uani 1 1 d . . . . .
C3 C 0.2868(4) 0.5128(4) 0.0791(4) 0.058(2) Uani 1 1 d . . . . .
H3A H 0.2478 0.5170 0.0609 0.086 Uiso 1 1 calc R U . . .
H3B H 0.2899 0.4833 0.0526 0.086 Uiso 1 1 calc R U . . .
H3C H 0.2993 0.5439 0.0669 0.086 Uiso 1 1 calc R U . . .
O4 O 0.4291(2) 0.41289(19) 0.3032(3) 0.0416(10) Uani 1 1 d . . . . .
C4 C 0.4736(4) 0.4252(4) 0.3825(5) 0.066(3) Uani 1 1 d . . . . .
H4A H 0.4757 0.3990 0.4179 0.100 Uiso 1 1 calc R U . . .
H4B H 0.4666 0.4589 0.3963 0.100 Uiso 1 1 calc R U . . .
H4C H 0.5090 0.4262 0.3874 0.100 Uiso 1 1 calc R U . . .
O5 O 0.5000 0.4066(2) 0.2500 0.0325(12) Uani 1 2 d S T P . .
C5 C 0.5000 0.4574(5) 0.2500 0.103(7) Uani 1 2 d S T P . .
H5A H 0.5327 0.4700 0.2529 0.155 Uiso 0.5 1 calc R U P . .
H5B H 0.4659 0.4700 0.2017 0.155 Uiso 0.5 1 calc R U P . .
H5C H 0.5014 0.4700 0.2954 0.155 Uiso 0.5 1 calc R U P . .
O6 O 0.4081(2) 0.69202(18) 0.1609(3) 0.0414(10) Uani 1 1 d . . . . .
C6 C 0.3722(3) 0.7115(3) 0.0900(4) 0.0413(15) Uani 1 1 d . . . . .
C7 C 0.3919(3) 0.7469(3) 0.0588(4) 0.0469(16) Uani 1 1 d . . . . .
C8 C 0.3572(4) 0.7668(3) -0.0156(5) 0.057(2) Uani 1 1 d . . . . .
H8 H 0.3713 0.7904 -0.0349 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3015(4) 0.7525(4) -0.0622(5) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.2776 0.7656 -0.1140 0.073 Uiso 1 1 calc R U . . .
C10 C 0.2805(4) 0.7191(3) -0.0336(5) 0.0539(18) Uani 1 1 d . . . . .
H10 H 0.2421 0.7098 -0.0658 0.065 Uiso 1 1 calc R U . . .
C11 C 0.3150(3) 0.6990(3) 0.0423(4) 0.0439(15) Uani 1 1 d . . . . .
C12 C 0.2890(3) 0.6642(3) 0.0674(5) 0.0476(16) Uani 1 1 d . . . . .
H12 H 0.2532 0.6506 0.0285 0.057 Uiso 1 1 calc R U . . .
N1 N 0.3117(2) 0.6511(2) 0.1385(4) 0.0426(13) Uani 1 1 d . . . . .
O7 O 0.2835(2) 0.61584(19) 0.1531(3) 0.0460(11) Uani 1 1 d . . . . .
O8 O 0.4478(2) 0.7588(2) 0.1100(3) 0.0533(13) Uani 1 1 d . . . . .
C13 C 0.4732(5) 0.7857(6) 0.0767(7) 0.095(4) Uani 1 1 d . . . . .
H13A H 0.4647 0.7673 0.0299 0.142 Uiso 1 1 calc R U . . .
H13B H 0.5138 0.7871 0.1155 0.142 Uiso 1 1 calc R U . . .
H13C H 0.4582 0.8207 0.0622 0.142 Uiso 1 1 calc R U . . .
O9 O 0.3658(2) 0.50442(16) 0.3129(3) 0.0358(10) Uani 1 1 d . . . . .
C14 C 0.3682(3) 0.5043(2) 0.3794(4) 0.0361(13) Uani 1 1 d . . . . .
C15 C 0.3666(3) 0.4574(3) 0.4114(4) 0.0402(14) Uani 1 1 d . . . . .
C16 C 0.3702(3) 0.4541(3) 0.4800(4) 0.0488(17) Uani 1 1 d . . . . .
H16 H 0.3688 0.4216 0.4996 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3761(4) 0.4992(3) 0.5208(5) 0.055(2) Uani 1 1 d . . . . .
H17 H 0.3792 0.4974 0.5686 0.066 Uiso 1 1 calc R U . . .
C18 C 0.3774(3) 0.5459(3) 0.4916(4) 0.0487(17) Uani 1 1 d . . . . .
H18 H 0.3818 0.5763 0.5199 0.058 Uiso 1 1 calc R U . . .
C19 C 0.3724(3) 0.5498(3) 0.4204(4) 0.0414(15) Uani 1 1 d . . . . .
C20 C 0.3766(3) 0.6008(3) 0.3969(4) 0.0440(16) Uani 1 1 d . . . . .
H20 H 0.3898 0.6278 0.4343 0.053 Uiso 1 1 calc R U . . .
N2 N 0.3630(3) 0.6114(2) 0.3274(4) 0.0415(13) Uani 1 1 d . . . . .
O10 O 0.3719(2) 0.66134(18) 0.3141(3) 0.0458(11) Uani 1 1 d . . . . .
O11 O 0.3605(2) 0.41443(18) 0.3667(3) 0.0435(11) Uani 1 1 d . . . . .
C21 C 0.3756(6) 0.3660(3) 0.4088(6) 0.084(4) Uani 1 1 d . . . . .
H21A H 0.4088 0.3710 0.4625 0.126 Uiso 1 1 calc R U . . .
H21B H 0.3838 0.3405 0.3820 0.126 Uiso 1 1 calc R U . . .
H21C H 0.3446 0.3539 0.4103 0.126 Uiso 1 1 calc R U . . .
O12 O 0.36509(19) 0.39149(17) 0.1543(3) 0.0372(9) Uani 1 1 d . . . . .
C22 C 0.3285(3) 0.3641(3) 0.0895(4) 0.0395(14) Uani 1 1 d . . . . .
C23 C 0.2713(3) 0.3701(3) 0.0547(5) 0.0490(17) Uani 1 1 d . . . . .
C24 C 0.2314(4) 0.3455(4) -0.0148(6) 0.070(3) Uani 1 1 d . . . . .
H24 H 0.1928 0.3507 -0.0374 0.084 Uiso 1 1 calc R U . . .
C25 C 0.2479(4) 0.3132(5) -0.0514(7) 0.088(4) Uani 1 1 d . . . . .
H25 H 0.2207 0.2965 -0.0993 0.106 Uiso 1 1 calc R U . . .
C26 C 0.3037(4) 0.3057(4) -0.0176(5) 0.073(3) Uani 1 1 d . . . . .
H26 H 0.3149 0.2832 -0.0421 0.087 Uiso 1 1 calc R U . . .
C27 C 0.3447(3) 0.3306(3) 0.0523(4) 0.0465(16) Uani 1 1 d . . . . .
C28 C 0.4029(3) 0.3203(3) 0.0832(4) 0.0431(15) Uani 1 1 d . . . . .
H28A H 0.4109 0.3052 0.0492 0.052 Uiso 1 1 calc R U . . .
N3 N 0.4434(2) 0.3304(2) 0.1532(3) 0.0385(12) Uani 1 1 d . . . . .
O13 O 0.4960(2) 0.31947(19) 0.1729(3) 0.0433(11) Uani 1 1 d . . . . .
O14 O 0.2575(2) 0.4031(2) 0.0940(3) 0.0533(13) Uani 1 1 d . . . . .
C29 C 0.1991(4) 0.4104(6) 0.0580(8) 0.115(6) Uani 1 1 d . . . . .
H29A H 0.1791 0.4095 0.0008 0.172 Uiso 1 1 calc R U . . .
H29B H 0.1931 0.4438 0.0738 0.172 Uiso 1 1 calc R U . . .
H29C H 0.1852 0.3830 0.0747 0.172 Uiso 1 1 calc R U . . .
O15 O 0.4388(2) 0.7882(2) 0.2402(3) 0.0496(12) Uani 1 1 d . . . . .
O16 O 0.3726(2) 0.74512(19) 0.2423(3) 0.0507(12) Uani 1 1 d . . . . .
C30 C 0.3920(3) 0.7860(3) 0.2306(4) 0.0412(14) Uani 1 1 d . . . . .
C31 C 0.3542(3) 0.8311(3) 0.1979(5) 0.0530(18) Uani 1 1 d . . . . .
C32 C 0.3608(4) 0.8682(3) 0.1541(6) 0.062(2) Uani 1 1 d . . . . .
H32 H 0.3903 0.8647 0.1478 0.075 Uiso 1 1 calc R U . . .
C33 C 0.3244(5) 0.9097(4) 0.1203(7) 0.081(3) Uani 1 1 d . . . . .
H33 H 0.3285 0.9339 0.0900 0.097 Uiso 1 1 calc R U . . .
C34 C 0.2829(5) 0.9157(5) 0.1306(9) 0.102(4) Uani 1 1 d . . . . .
H34 H 0.2576 0.9437 0.1066 0.123 Uiso 1 1 calc R U . . .
C35 C 0.2775(5) 0.8790(5) 0.1784(8) 0.087(3) Uani 1 1 d . . . . .
H35 H 0.2501 0.8842 0.1886 0.104 Uiso 1 1 calc R U . . .
C36 C 0.3114(4) 0.8376(4) 0.2083(6) 0.065(2) Uani 1 1 d . . . . .
H36 H 0.3061 0.8125 0.2367 0.078 Uiso 1 1 calc R U . . .
O17 O 0.2596(2) 0.5450(2) 0.2252(3) 0.0517(13) Uani 1 1 d . . . . .
O18 O 0.2569(2) 0.4589(2) 0.2200(3) 0.0464(11) Uani 1 1 d . . . . .
C37 C 0.2389(4) 0.5011(3) 0.2231(6) 0.060(2) Uani 1 1 d D U . . .
C38A C 0.1849(6) 0.5026(7) 0.2184(12) 0.079(6) Uiso 0.5 1 d DG U P A 1
C39A C 0.1793(7) 0.5405(7) 0.2605(11) 0.096(7) Uiso 0.5 1 d G U P A 1
H39A H 0.2079 0.5655 0.2890 0.115 Uiso 0.5 1 calc R U P A 1
C40A C 0.1320(9) 0.5418(8) 0.2607(12) 0.109(8) Uiso 0.5 1 d G U P A 1
H40A H 0.1281 0.5677 0.2895 0.131 Uiso 0.5 1 calc R U P A 1
C41A C 0.0902(7) 0.5052(9) 0.2189(15) 0.134(11) Uiso 0.5 1 d G U P A 1
H41A H 0.0578 0.5061 0.2191 0.161 Uiso 0.5 1 calc R U P A 1
C42A C 0.0958(8) 0.4674(9) 0.1769(15) 0.160(13) Uiso 0.5 1 d G U P A 1
H42A H 0.0673 0.4424 0.1483 0.192 Uiso 0.5 1 calc R U P A 1
C43A C 0.1432(9) 0.4660(7) 0.1766(13) 0.110(8) Uiso 0.5 1 d G U P A 1
H43A H 0.1470 0.4401 0.1479 0.132 Uiso 0.5 1 calc R U P A 1
C38B C 0.1991(7) 0.5067(7) 0.2487(11) 0.077(6) Uiso 0.5 1 d DG U P A 2
C39B C 0.2008(7) 0.5432(6) 0.2987(10) 0.081(6) Uiso 0.5 1 d G U P A 2
H39B H 0.2319 0.5657 0.3273 0.098 Uiso 0.5 1 calc R U P A 2
C40B C 0.1570(8) 0.5467(7) 0.3069(11) 0.105(8) Uiso 0.5 1 d G U P A 2
H40B H 0.1582 0.5717 0.3411 0.126 Uiso 0.5 1 calc R U P A 2
C41B C 0.1116(7) 0.5137(9) 0.2651(14) 0.130(10) Uiso 0.5 1 d G U P A 2
H41B H 0.0816 0.5162 0.2707 0.156 Uiso 0.5 1 calc R U P A 2
C42B C 0.1099(8) 0.4773(9) 0.2150(14) 0.136(10) Uiso 0.5 1 d G U P A 2
H42B H 0.0788 0.4547 0.1864 0.163 Uiso 0.5 1 calc R U P A 2
C43B C 0.1537(9) 0.4737(8) 0.2068(12) 0.136(10) Uiso 0.5 1 d G U P A 2
H43B H 0.1525 0.4488 0.1726 0.163 Uiso 0.5 1 calc R U P A 2
O19 O 0.3239(2) 0.34465(19) 0.2359(3) 0.0458(11) Uani 1 1 d . . . . .
O20 O 0.3966(2) 0.30351(19) 0.2501(3) 0.0438(11) Uani 1 1 d . . . . .
C44 C 0.3493(3) 0.3042(2) 0.2423(4) 0.0403(15) Uani 1 1 d . . . . .
C45 C 0.3283(3) 0.2550(3) 0.2506(4) 0.0448(16) Uani 1 1 d . . . . .
C46 C 0.2740(4) 0.2532(3) 0.2310(5) 0.055(2) Uani 1 1 d . . . . .
H46 H 0.2514 0.2832 0.2130 0.065 Uiso 1 1 calc R U . . .
C47 C 0.2531(5) 0.2067(4) 0.2384(6) 0.068(3) Uani 1 1 d . . . . .
H47 H 0.2155 0.2046 0.2224 0.082 Uiso 1 1 calc R U . . .
C48 C 0.2863(5) 0.1650(4) 0.2681(8) 0.089(4) Uani 1 1 d . . . . .
H48 H 0.2725 0.1345 0.2762 0.107 Uiso 1 1 calc R U . . .
C49 C 0.3414(6) 0.1658(4) 0.2876(8) 0.095(4) Uani 1 1 d . . . . .
H49 H 0.3635 0.1354 0.3055 0.114 Uiso 1 1 calc R U . . .
C50 C 0.3627(4) 0.2112(3) 0.2803(6) 0.066(2) Uani 1 1 d . . . . .
H50 H 0.4000 0.2127 0.2951 0.079 Uiso 1 1 calc R U . . .
O61A O 0.5147(6) 0.2585(6) 0.0739(8) 0.101(4) Uiso 0.71 1 d . . P . .
O61B O 0.5254(19) 0.2835(17) 0.066(3) 0.131(14) Uiso 0.29 1 d . . P . .
O62 O 0.4100(4) 0.7322(3) 0.4352(4) 0.090(2) Uani 1 1 d . . . . .
H62 H 0.3898 0.7128 0.3966 0.134 Uiso 1 1 calc R U . . .
C62 C 0.3881(6) 0.7826(5) 0.4158(8) 0.093(4) Uani 1 1 d . . . . .
H62A H 0.4018 0.8020 0.4641 0.139 Uiso 1 1 calc R U . . .
H62B H 0.3472 0.7811 0.3841 0.139 Uiso 1 1 calc R U . . .
H62C H 0.4000 0.7997 0.3859 0.139 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
Dy1 O1 2.263(4) . ?
Dy1 O1 2.263(4) 2_655 ?
Dy1 O15 2.310(5) 2_655 ?
Dy1 O15 2.310(5) . ?
Dy1 O6 2.405(5) . ?
Dy1 O6 2.405(5) 2_655 ?
Dy1 O8 2.527(5) . ?
Dy1 O8 2.527(5) 2_655 ?
Dy1 Fe1 3.3982(9) . ?
Dy1 Fe1 3.3982(9) 2_655 ?
Dy2 O3 2.267(4) . ?
Dy2 O4 2.268(5) . ?
Dy2 O19 2.294(5) . ?
Dy2 O18 2.327(5) . ?
Dy2 O9 2.376(4) . ?
Dy2 O12 2.407(4) . ?
Dy2 O14 2.525(5) . ?
Dy2 O11 2.545(5) . ?
Dy2 Fe2 3.4060(10) . ?
Dy2 Fe3 3.4099(9) . ?
Fe1 O1 1.952(5) . ?
Fe1 O10 1.964(5) . ?
Fe1 O2 2.008(4) . ?
Fe1 O6 2.037(5) . ?
Fe1 O16 2.069(5) . ?
Fe1 N1 2.117(6) . ?
Fe2 O3 1.970(4) . ?
Fe2 O7 1.970(5) . ?
Fe2 O2 1.992(5) . ?
Fe2 O17 2.058(5) . ?
Fe2 O9 2.059(5) . ?
Fe2 N2 2.114(6) . ?
Fe3 O4 1.955(4) . ?
Fe3 O13 1.987(5) 2_655 ?
Fe3 O5 2.009(3) . ?
Fe3 O12 2.064(5) . ?
Fe3 O20 2.069(5) . ?
Fe3 N3 2.117(5) . ?
O1 C1 1.417(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 C2 1.375(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C3 1.423(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C4 1.433(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O5 C5 1.321(15) . ?
O5 Fe3 2.009(3) 2_655 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O6 C6 1.325(8) . ?
C6 C11 1.407(11) . ?
C6 C7 1.424(10) . ?
C7 C8 1.375(11) . ?
C7 O8 1.380(10) . ?
C8 C9 1.385(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.459(10) . ?
C12 N1 1.272(10) . ?
C12 H12 0.9500 . ?
N1 O7 1.381(7) . ?
O8 C13 1.454(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O9 C14 1.347(7) . ?
C14 C15 1.404(9) . ?
C14 C19 1.421(9) . ?
C15 C16 1.375(9) . ?
C15 O11 1.399(8) . ?
C16 C17 1.399(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.408(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.444(10) . ?
C20 N2 1.293(9) . ?
C20 H20 0.9500 . ?
N2 O10 1.383(7) . ?
O11 C21 1.450(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O12 C22 1.346(8) . ?
C22 C23 1.397(10) . ?
C22 C27 1.418(9) . ?
C23 C24 1.386(11) . ?
C23 O14 1.398(8) . ?
C24 C25 1.395(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.458(10) . ?
C28 N3 1.268(9) . ?
C28 H28A 0.9500 . ?
N3 O13 1.376(7) . ?
O13 Fe3 1.987(5) 2_655 ?
O14 C29 1.429(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O15 C30 1.266(8) . ?
O16 C30 1.294(8) . ?
C30 C31 1.482(10) . ?
C31 C36 1.399(11) . ?
C31 C32 1.416(12) . ?
C32 C33 1.391(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.357(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.452(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.351(14) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O17 C37 1.283(10) . ?
O18 C37 1.236(9) . ?
C37 C38A 1.525(14) . ?
C37 C38B 1.541(14) . ?
C38A C39A 1.3900 . ?
C38A C43A 1.3900 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A H43A 0.9500 . ?
C38B C39B 1.3900 . ?
C38B C43B 1.3900 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B H43B 0.9500 . ?
O19 C44 1.251(9) . ?
O20 C44 1.296(8) . ?
C44 C45 1.473(9) . ?
C45 C46 1.398(11) . ?
C45 C50 1.406(12) . ?
C46 C47 1.403(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.345(16) . ?
C47 H47 0.9500 . ?
C48 C49 1.419(17) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(12) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
O61A O61B 0.78(4) . ?
O62 C62 1.412(13) . ?
O62 H62 0.8400 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O1 104.4(2) . 2_655 ?
O1 Dy1 O15 149.68(18) . 2_655 ?
O1 Dy1 O15 88.64(18) 2_655 2_655 ?
O1 Dy1 O15 88.64(18) . . ?
O1 Dy1 O15 149.68(18) 2_655 . ?
O15 Dy1 O15 93.6(3) 2_655 . ?
O1 Dy1 O6 66.55(16) . . ?
O1 Dy1 O6 85.91(17) 2_655 . ?
O15 Dy1 O6 142.81(18) 2_655 . ?
O15 Dy1 O6 74.19(18) . . ?
O1 Dy1 O6 85.91(17) . 2_655 ?
O1 Dy1 O6 66.55(16) 2_655 2_655 ?
O15 Dy1 O6 74.19(18) 2_655 2_655 ?
O15 Dy1 O6 142.81(18) . 2_655 ?
O6 Dy1 O6 135.0(2) . 2_655 ?
O1 Dy1 O8 130.87(17) . . ?
O1 Dy1 O8 75.02(18) 2_655 . ?
O15 Dy1 O8 78.65(18) 2_655 . ?
O15 Dy1 O8 75.79(18) . . ?
O6 Dy1 O8 64.40(16) . . ?
O6 Dy1 O8 132.79(16) 2_655 . ?
O1 Dy1 O8 75.02(18) . 2_655 ?
O1 Dy1 O8 130.87(17) 2_655 2_655 ?
O15 Dy1 O8 75.79(18) 2_655 2_655 ?
O15 Dy1 O8 78.64(18) . 2_655 ?
O6 Dy1 O8 132.79(16) . 2_655 ?
O6 Dy1 O8 64.40(16) 2_655 2_655 ?
O8 Dy1 O8 142.3(3) . 2_655 ?
O1 Dy1 Fe1 33.28(13) . . ?
O1 Dy1 Fe1 106.76(13) 2_655 . ?
O15 Dy1 Fe1 163.21(13) 2_655 . ?
O15 Dy1 Fe1 69.79(13) . . ?
O6 Dy1 Fe1 36.25(11) . . ?
O6 Dy1 Fe1 117.68(11) 2_655 . ?
O8 Dy1 Fe1 98.54(12) . . ?
O8 Dy1 Fe1 98.05(12) 2_655 . ?
O1 Dy1 Fe1 106.76(13) . 2_655 ?
O1 Dy1 Fe1 33.28(13) 2_655 2_655 ?
O15 Dy1 Fe1 69.78(13) 2_655 2_655 ?
O15 Dy1 Fe1 163.21(13) . 2_655 ?
O6 Dy1 Fe1 117.68(11) . 2_655 ?
O6 Dy1 Fe1 36.25(11) 2_655 2_655 ?
O8 Dy1 Fe1 98.05(12) . 2_655 ?
O8 Dy1 Fe1 98.54(12) 2_655 2_655 ?
Fe1 Dy1 Fe1 126.93(3) . 2_655 ?
O3 Dy2 O4 109.20(18) . . ?
O3 Dy2 O19 151.44(18) . . ?
O4 Dy2 O19 85.68(18) . . ?
O3 Dy2 O18 81.57(17) . . ?
O4 Dy2 O18 150.75(17) . . ?
O19 Dy2 O18 97.33(17) . . ?
O3 Dy2 O9 68.86(16) . . ?
O4 Dy2 O9 83.49(16) . . ?
O19 Dy2 O9 138.70(17) . . ?
O18 Dy2 O9 75.09(17) . . ?
O3 Dy2 O12 88.11(15) . . ?
O4 Dy2 O12 67.50(15) . . ?
O19 Dy2 O12 74.97(16) . . ?
O18 Dy2 O12 141.43(17) . . ?
O9 Dy2 O12 134.68(15) . . ?
O3 Dy2 O14 79.23(18) . . ?
O4 Dy2 O14 131.40(16) . . ?
O19 Dy2 O14 72.83(19) . . ?
O18 Dy2 O14 76.53(17) . . ?
O9 Dy2 O14 139.73(17) . . ?
O12 Dy2 O14 65.03(16) . . ?
O3 Dy2 O11 132.38(15) . . ?
O4 Dy2 O11 76.01(16) . . ?
O19 Dy2 O11 73.97(17) . . ?
O18 Dy2 O11 76.91(17) . . ?
O9 Dy2 O11 64.75(15) . . ?
O12 Dy2 O11 133.17(15) . . ?
O14 Dy2 O11 133.85(17) . . ?
O3 Dy2 Fe2 33.62(11) . . ?
O4 Dy2 Fe2 104.63(13) . . ?
O19 Dy2 Fe2 165.82(12) . . ?
O18 Dy2 Fe2 68.91(13) . . ?
O9 Dy2 Fe2 36.52(11) . . ?
O12 Dy2 Fe2 117.75(11) . . ?
O14 Dy2 Fe2 105.86(14) . . ?
O11 Dy2 Fe2 98.76(11) . . ?
O3 Dy2 Fe3 109.87(11) . . ?
O4 Dy2 Fe3 33.16(11) . . ?
O19 Dy2 Fe3 69.30(12) . . ?
O18 Dy2 Fe3 166.62(13) . . ?
O9 Dy2 Fe3 114.97(11) . . ?
O12 Dy2 Fe3 36.69(11) . . ?
O14 Dy2 Fe3 98.33(12) . . ?
O11 Dy2 Fe3 98.94(11) . . ?
Fe2 Dy2 Fe3 124.47(2) . . ?
O1 Fe1 O10 102.6(2) . . ?
O1 Fe1 O2 91.6(2) . . ?
O10 Fe1 O2 87.68(18) . . ?
O1 Fe1 O6 79.96(19) . . ?
O10 Fe1 O6 168.4(2) . . ?
O2 Fe1 O6 103.60(19) . . ?
O1 Fe1 O16 98.8(2) . . ?
O10 Fe1 O16 82.11(19) . . ?
O2 Fe1 O16 166.79(19) . . ?
O6 Fe1 O16 86.37(19) . . ?
O1 Fe1 N1 158.9(2) . . ?
O10 Fe1 N1 95.6(2) . . ?
O2 Fe1 N1 78.4(2) . . ?
O6 Fe1 N1 84.4(2) . . ?
O16 Fe1 N1 94.2(2) . . ?
O1 Fe1 Dy1 39.49(13) . . ?
O10 Fe1 Dy1 133.35(16) . . ?
O2 Fe1 Dy1 112.88(13) . . ?
O6 Fe1 Dy1 44.28(14) . . ?
O16 Fe1 Dy1 80.30(14) . . ?
N1 Fe1 Dy1 128.45(15) . . ?
O3 Fe2 O7 102.2(2) . . ?
O3 Fe2 O2 94.74(18) . . ?
O7 Fe2 O2 88.17(19) . . ?
O3 Fe2 O17 94.9(2) . . ?
O7 Fe2 O17 84.6(2) . . ?
O2 Fe2 O17 169.0(2) . . ?
O3 Fe2 O9 81.34(18) . . ?
O7 Fe2 O9 168.30(19) . . ?
O2 Fe2 O9 102.76(19) . . ?
O17 Fe2 O9 83.99(19) . . ?
O3 Fe2 N2 162.5(2) . . ?
O7 Fe2 N2 93.7(2) . . ?
O2 Fe2 N2 78.4(2) . . ?
O17 Fe2 N2 93.7(2) . . ?
O9 Fe2 N2 84.5(2) . . ?
O3 Fe2 Dy2 39.57(13) . . ?
O7 Fe2 Dy2 136.43(16) . . ?
O2 Fe2 Dy2 110.19(13) . . ?
O17 Fe2 Dy2 80.74(15) . . ?
O9 Fe2 Dy2 43.37(12) . . ?
N2 Fe2 Dy2 127.84(16) . . ?
O4 Fe3 O13 104.5(2) . 2_655 ?
O4 Fe3 O5 92.64(19) . . ?
O13 Fe3 O5 86.63(17) 2_655 . ?
O4 Fe3 O12 80.59(19) . . ?
O13 Fe3 O12 165.79(19) 2_655 . ?
O5 Fe3 O12 106.59(15) . . ?
O4 Fe3 O20 96.5(2) . . ?
O13 Fe3 O20 80.2(2) 2_655 . ?
O5 Fe3 O20 165.50(19) . . ?
O12 Fe3 O20 86.08(19) . . ?
O4 Fe3 N3 159.7(2) . . ?
O13 Fe3 N3 93.6(2) 2_655 . ?
O5 Fe3 N3 79.05(17) . . ?
O12 Fe3 N3 84.1(2) . . ?
O20 Fe3 N3 95.7(2) . . ?
O4 Fe3 Dy2 39.39(14) . . ?
O13 Fe3 Dy2 135.13(13) 2_655 . ?
O5 Fe3 Dy2 113.95(14) . . ?
O12 Fe3 Dy2 44.19(11) . . ?
O20 Fe3 Dy2 79.99(14) . . ?
N3 Fe3 Dy2 128.12(16) . . ?
C1 O1 Fe1 119.7(4) . . ?
C1 O1 Dy1 132.9(5) . . ?
Fe1 O1 Dy1 107.2(2) . . ?
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 . . ?
C2 O2 Fe2 126.8(5) . . ?
C2 O2 Fe1 117.1(5) . . ?
Fe2 O2 Fe1 109.6(2) . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 O3 Fe2 117.8(4) . . ?
C3 O3 Dy2 129.6(5) . . ?
Fe2 O3 Dy2 106.81(19) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 O4 Fe3 119.7(4) . . ?
C4 O4 Dy2 132.1(4) . . ?
Fe3 O4 Dy2 107.5(2) . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 O5 Fe3 124.60(14) . . ?
C5 O5 Fe3 124.60(14) . 2_655 ?
Fe3 O5 Fe3 110.8(3) . 2_655 ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O6 Fe1 127.4(4) . . ?
C6 O6 Dy1 122.0(4) . . ?
Fe1 O6 Dy1 99.47(19) . . ?
O6 C6 C11 123.7(6) . . ?
O6 C6 C7 119.1(7) . . ?
C11 C6 C7 117.2(6) . . ?
C8 C7 O8 124.3(7) . . ?
C8 C7 C6 121.8(7) . . ?
O8 C7 C6 113.9(6) . . ?
C7 C8 C9 119.8(7) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 120.2(7) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.8(8) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C6 120.1(7) . . ?
C10 C11 C12 116.8(7) . . ?
C6 C11 C12 123.1(6) . . ?
N1 C12 C11 123.5(7) . . ?
N1 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C12 N1 O7 117.2(6) . . ?
C12 N1 Fe1 129.5(5) . . ?
O7 N1 Fe1 113.0(4) . . ?
N1 O7 Fe2 115.4(4) . . ?
C7 O8 C13 116.4(7) . . ?
C7 O8 Dy1 118.6(4) . . ?
C13 O8 Dy1 124.8(6) . . ?
O8 C13 H13A 109.5 . . ?
O8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 O9 Fe2 124.5(4) . . ?
C14 O9 Dy2 121.9(4) . . ?
Fe2 O9 Dy2 100.10(18) . . ?
O9 C14 C15 119.6(6) . . ?
O9 C14 C19 123.5(6) . . ?
C15 C14 C19 117.0(6) . . ?
C16 C15 O11 123.1(6) . . ?
C16 C15 C14 122.9(6) . . ?
O11 C15 C14 113.9(5) . . ?
C15 C16 C17 119.2(7) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 119.9(7) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 121.3(7) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 119.6(6) . . ?
C18 C19 C20 116.4(6) . . ?
C14 C19 C20 123.8(6) . . ?
N2 C20 C19 123.0(6) . . ?
N2 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C20 N2 O10 116.9(5) . . ?
C20 N2 Fe2 128.6(5) . . ?
O10 N2 Fe2 114.5(4) . . ?
N2 O10 Fe1 115.5(3) . . ?
C15 O11 C21 114.4(6) . . ?
C15 O11 Dy2 117.1(4) . . ?
C21 O11 Dy2 128.1(5) . . ?
O11 C21 H21A 109.5 . . ?
O11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O12 Fe3 122.9(4) . . ?
C22 O12 Dy2 120.5(4) . . ?
Fe3 O12 Dy2 99.11(17) . . ?
O12 C22 C23 119.1(6) . . ?
O12 C22 C27 123.3(6) . . ?
C23 C22 C27 117.5(6) . . ?
C24 C23 C22 121.9(7) . . ?
C24 C23 O14 122.7(7) . . ?
C22 C23 O14 115.4(6) . . ?
C23 C24 C25 120.0(8) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.3(9) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 121.4(8) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 119.8(7) . . ?
C26 C27 C28 117.2(7) . . ?
C22 C27 C28 123.0(6) . . ?
N3 C28 C27 123.4(6) . . ?
N3 C28 H28A 118.3 . . ?
C27 C28 H28A 118.3 . . ?
C28 N3 O13 116.5(5) . . ?
C28 N3 Fe3 128.8(5) . . ?
O13 N3 Fe3 114.7(4) . . ?
N3 O13 Fe3 117.3(4) . 2_655 ?
C23 O14 C29 115.9(7) . . ?
C23 O14 Dy2 116.7(4) . . ?
C29 O14 Dy2 126.5(5) . . ?
O14 C29 H29A 109.5 . . ?
O14 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O14 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O15 Dy1 134.2(5) . . ?
C30 O16 Fe1 128.6(4) . . ?
O15 C30 O16 124.0(6) . . ?
O15 C30 C31 119.4(6) . . ?
O16 C30 C31 116.4(6) . . ?
C36 C31 C32 119.0(8) . . ?
C36 C31 C30 121.5(8) . . ?
C32 C31 C30 119.5(7) . . ?
C33 C32 C31 120.4(9) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.3(11) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.5(10) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 120.1(11) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.6(11) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C37 O17 Fe2 129.3(5) . . ?
C37 O18 Dy2 134.9(5) . . ?
O18 C37 O17 125.9(7) . . ?
O18 C37 C38A 118.5(10) . . ?
O17 C37 C38A 115.5(9) . . ?
O18 C37 C38B 122.2(10) . . ?
O17 C37 C38B 109.8(9) . . ?
C39A C38A C43A 120.0 . . ?
C39A C38A C37 118.2(13) . . ?
C43A C38A C37 121.8(13) . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C43A C38A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C38A C43A H43A 120.0 . . ?
C39B C38B C43B 120.0 . . ?
C39B C38B C37 128.1(13) . . ?
C43B C38B C37 111.4(13) . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C42B C43B C38B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C38B C43B H43B 120.0 . . ?
C44 O19 Dy2 136.7(4) . . ?
C44 O20 Fe3 130.3(4) . . ?
O19 C44 O20 123.5(6) . . ?
O19 C44 C45 118.7(6) . . ?
O20 C44 C45 117.4(6) . . ?
C46 C45 C50 120.5(7) . . ?
C46 C45 C44 118.5(7) . . ?
C50 C45 C44 121.0(7) . . ?
C45 C46 C47 119.3(9) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 120.1(9) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 121.4(8) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C50 C49 C48 119.3(11) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C45 119.2(10) . . ?
C49 C50 H50 120.4 . . ?
C45 C50 H50 120.4 . . ?
C62 O62 H62 109.5 . . ?
O62 C62 H62A 109.5 . . ?
O62 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O62 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O62 H62 O10 0.84 2.00 2.788(9) 157.0 .

_refine_diff_density_max         3.644
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.181



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ik1796_sq
_database_code_depnum_ccdc_archive 'CCDC 1430761'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 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         'C99 H99 Fe6 Ho3 N6 O39, 2(H2 O), 10(C H4 O)'
_chemical_formula_sum            'C109 H143 Fe6 Ho3 N6 O51'
_chemical_formula_weight         3183.18

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.211(2)
_cell_length_b                   25.894(2)
_cell_length_c                   20.7929(16)
_cell_angle_alpha                90
_cell_angle_beta                 124.970(5)
_cell_angle_gamma                90
_cell_volume                     12888.1(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25111
_cell_measurement_theta_min      1.57
_cell_measurement_theta_max      27.85

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             6416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.562
_shelx_estimated_absorpt_T_min   0.451
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.309
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector, ω-scans'
_diffrn_detector_area_resol_mean 6.667
_diffrn_reflns_number            41101
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.114
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             13580
_reflns_number_gt                8992
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0978P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13580
_refine_ls_number_parameters     703
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1768
_refine_ls_wR_factor_gt          0.1628
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.016
_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
Ho1 Ho 0.5000 0.72744(2) 0.2500 0.03641(14) Uani 1 2 d S T P . .
Ho2 Ho 0.33729(2) 0.43090(2) 0.23189(2) 0.03505(11) Uani 1 1 d . . . . .
Fe1 Fe 0.39242(4) 0.66896(4) 0.23941(6) 0.0357(2) Uani 1 1 d . . . . .
Fe2 Fe 0.33033(4) 0.56154(4) 0.22989(6) 0.0352(2) Uani 1 1 d . . . . .
Fe3 Fe 0.44174(4) 0.36286(4) 0.24555(6) 0.0337(2) Uani 1 1 d . . . . .
O1 O 0.47354(19) 0.6739(2) 0.3084(3) 0.0362(11) Uani 1 1 d . . . . .
C1 C 0.5042(3) 0.6495(4) 0.3840(5) 0.048(2) Uani 1 1 d . . . . .
H1A H 0.5030 0.6713 0.4215 0.073 Uiso 1 1 calc R U . . .
H1B H 0.5431 0.6446 0.4020 0.073 Uiso 1 1 calc R U . . .
H1C H 0.4874 0.6158 0.3802 0.073 Uiso 1 1 calc R U . . .
O2 O 0.3963(2) 0.5921(2) 0.2380(3) 0.0367(11) Uani 1 1 d . . . . .
C2 C 0.4221(5) 0.5703(4) 0.2054(9) 0.088(4) Uani 1 1 d . . . . .
H2A H 0.4210 0.5326 0.2080 0.132 Uiso 1 1 calc R U . . .
H2B H 0.4611 0.5818 0.2347 0.132 Uiso 1 1 calc R U . . .
H2C H 0.4025 0.5811 0.1505 0.132 Uiso 1 1 calc R U . . .
O3 O 0.3210(2) 0.5045(2) 0.1617(3) 0.0360(11) Uani 1 1 d . . . . .
C3 C 0.2871(4) 0.5118(4) 0.0796(5) 0.056(2) Uani 1 1 d . . . . .
H3A H 0.2480 0.5150 0.0614 0.084 Uiso 1 1 calc R U . . .
H3B H 0.2912 0.4821 0.0539 0.084 Uiso 1 1 calc R U . . .
H3C H 0.2987 0.5433 0.0664 0.084 Uiso 1 1 calc R U . . .
O4 O 0.42915(19) 0.4131(2) 0.3035(3) 0.0402(12) Uani 1 1 d . . . . .
C4 C 0.4734(4) 0.4254(4) 0.3828(5) 0.059(3) Uani 1 1 d . . . . .
H4A H 0.4756 0.3988 0.4180 0.089 Uiso 1 1 calc R U . . .
H4B H 0.4661 0.4590 0.3968 0.089 Uiso 1 1 calc R U . . .
H4C H 0.5089 0.4268 0.3878 0.089 Uiso 1 1 calc R U . . .
O5 O 0.5000 0.4057(3) 0.2500 0.0444(18) Uani 1 2 d S T P . .
C5 C 0.5000 0.4553(8) 0.2500 0.094(6) Uani 1 2 d S T P . .
H5A H 0.5326 0.4679 0.2525 0.141 Uiso 0.5 1 calc R U P . .
H5B H 0.4658 0.4679 0.2018 0.141 Uiso 0.5 1 calc R U P . .
H5C H 0.5016 0.4679 0.2957 0.141 Uiso 0.5 1 calc R U P . .
O6 O 0.40929(19) 0.6920(2) 0.1615(3) 0.0366(11) Uani 1 1 d . . . . .
C6 C 0.3727(3) 0.7122(3) 0.0898(4) 0.0374(17) Uani 1 1 d . . . . .
C7 C 0.3930(3) 0.7469(3) 0.0602(5) 0.0396(17) Uani 1 1 d . . . . .
C8 C 0.3582(3) 0.7678(4) -0.0157(5) 0.048(2) Uani 1 1 d . . . . .
H8 H 0.3725 0.7912 -0.0352 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3026(3) 0.7532(4) -0.0612(5) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.2784 0.7668 -0.1127 0.065 Uiso 1 1 calc R U . . .
C10 C 0.2819(3) 0.7194(4) -0.0333(5) 0.046(2) Uani 1 1 d . . . . .
H10 H 0.2436 0.7098 -0.0660 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3156(3) 0.6987(3) 0.0423(5) 0.0405(18) Uani 1 1 d . . . . .
C12 C 0.2895(3) 0.6638(3) 0.0668(5) 0.0427(18) Uani 1 1 d . . . . .
H12 H 0.2537 0.6502 0.0279 0.051 Uiso 1 1 calc R U . . .
N1 N 0.3125(2) 0.6505(3) 0.1388(4) 0.0379(14) Uani 1 1 d . . . . .
O7 O 0.28439(19) 0.6149(2) 0.1534(3) 0.0399(12) Uani 1 1 d . . . . .
O8 O 0.4492(2) 0.7593(2) 0.1115(3) 0.0421(13) Uani 1 1 d . . . . .
C13 C 0.4743(4) 0.7863(5) 0.0775(6) 0.069(3) Uani 1 1 d . . . . .
H13A H 0.4667 0.7672 0.0317 0.103 Uiso 1 1 calc R U . . .
H13B H 0.5148 0.7888 0.1166 0.103 Uiso 1 1 calc R U . . .
H13C H 0.4584 0.8211 0.0615 0.103 Uiso 1 1 calc R U . . .
O9 O 0.3667(2) 0.50448(19) 0.3140(3) 0.0337(11) Uani 1 1 d . . . . .
C14 C 0.3683(3) 0.5043(3) 0.3803(4) 0.0343(16) Uani 1 1 d . . . . .
C15 C 0.3667(3) 0.4572(3) 0.4110(5) 0.0366(16) Uani 1 1 d . . . . .
C16 C 0.3700(4) 0.4541(4) 0.4814(5) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.3682 0.4217 0.5011 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3760(4) 0.4995(3) 0.5211(5) 0.049(2) Uani 1 1 d . . . . .
H17 H 0.3791 0.4980 0.5692 0.058 Uiso 1 1 calc R U . . .
C18 C 0.3773(4) 0.5458(4) 0.4923(5) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.3814 0.5764 0.5205 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3728(3) 0.5498(3) 0.4213(5) 0.0395(17) Uani 1 1 d . . . . .
C20 C 0.3769(3) 0.6016(3) 0.3981(5) 0.0406(18) Uani 1 1 d . . . . .
H20 H 0.3899 0.6289 0.4352 0.049 Uiso 1 1 calc R U . . .
N2 N 0.3630(3) 0.6115(2) 0.3280(4) 0.0376(14) Uani 1 1 d . . . . .
O10 O 0.3724(2) 0.6616(2) 0.3146(3) 0.0399(12) Uani 1 1 d . . . . .
O11 O 0.3610(2) 0.4143(2) 0.3672(3) 0.0417(12) Uani 1 1 d . . . . .
C21 C 0.3777(5) 0.3657(4) 0.4098(6) 0.067(3) Uani 1 1 d . . . . .
H21A H 0.4101 0.3714 0.4638 0.100 Uiso 1 1 calc R U . . .
H21B H 0.3876 0.3409 0.3839 0.100 Uiso 1 1 calc R U . . .
H21C H 0.3467 0.3519 0.4103 0.100 Uiso 1 1 calc R U . . .
O12 O 0.36547(19) 0.3914(2) 0.1554(3) 0.0352(11) Uani 1 1 d . . . . .
C22 C 0.3286(3) 0.3640(3) 0.0908(4) 0.0345(16) Uani 1 1 d . . . . .
C23 C 0.2714(3) 0.3696(3) 0.0565(5) 0.0430(19) Uani 1 1 d . . . . .
C24 C 0.2312(3) 0.3448(4) -0.0127(6) 0.060(3) Uani 1 1 d . . . . .
H24 H 0.1926 0.3500 -0.0353 0.072 Uiso 1 1 calc R U . . .
C25 C 0.2481(4) 0.3123(5) -0.0487(6) 0.070(3) Uani 1 1 d . . . . .
H25 H 0.2211 0.2950 -0.0960 0.084 Uiso 1 1 calc R U . . .
C26 C 0.3038(3) 0.3054(4) -0.0155(5) 0.060(3) Uani 1 1 d . . . . .
H26 H 0.3152 0.2831 -0.0403 0.073 Uiso 1 1 calc R U . . .
C27 C 0.3444(3) 0.3304(3) 0.0540(4) 0.0387(17) Uani 1 1 d . . . . .
C28 C 0.4030(3) 0.3200(3) 0.0839(4) 0.0371(17) Uani 1 1 d . . . . .
H28 H 0.4108 0.3044 0.0498 0.045 Uiso 1 1 calc R U . . .
N3 N 0.4438(2) 0.3310(3) 0.1539(4) 0.0356(14) Uani 1 1 d . . . . .
O13 O 0.49615(19) 0.3196(2) 0.1729(3) 0.0385(12) Uani 1 1 d . . . . .
O14 O 0.2580(2) 0.4027(2) 0.0972(3) 0.0466(14) Uani 1 1 d . . . . .
C29 C 0.1990(4) 0.4103(6) 0.0610(8) 0.101(5) Uani 1 1 d . . . . .
H29A H 0.1813 0.4232 0.0074 0.151 Uiso 1 1 calc R U . . .
H29B H 0.1938 0.4355 0.0915 0.151 Uiso 1 1 calc R U . . .
H29C H 0.1818 0.3774 0.0595 0.151 Uiso 1 1 calc R U . . .
O15 O 0.4385(2) 0.7886(2) 0.2392(3) 0.0441(13) Uani 1 1 d . . . . .
O16 O 0.3733(2) 0.7450(2) 0.2422(3) 0.0435(13) Uani 1 1 d . . . . .
C30 C 0.3910(3) 0.7851(3) 0.2288(5) 0.0434(19) Uani 1 1 d . . . . .
C31 C 0.3553(3) 0.8313(3) 0.1989(5) 0.0457(19) Uani 1 1 d . . . . .
C32 C 0.3611(4) 0.8686(4) 0.1554(6) 0.063(3) Uani 1 1 d . . . . .
H32 H 0.3894 0.8651 0.1465 0.076 Uiso 1 1 calc R U . . .
C33 C 0.3255(5) 0.9108(5) 0.1254(8) 0.087(4) Uani 1 1 d . . . . .
H33 H 0.3293 0.9361 0.0956 0.104 Uiso 1 1 calc R U . . .
C34 C 0.2849(5) 0.9161(5) 0.1386(9) 0.091(4) Uani 1 1 d . . . . .
H34 H 0.2613 0.9456 0.1187 0.110 Uiso 1 1 calc R U . . .
C35 C 0.2773(4) 0.8793(5) 0.1804(8) 0.084(4) Uani 1 1 d . . . . .
H35 H 0.2490 0.8835 0.1890 0.100 Uiso 1 1 calc R U . . .
C36 C 0.3118(4) 0.8367(4) 0.2090(6) 0.058(2) Uani 1 1 d . . . . .
H36 H 0.3061 0.8106 0.2359 0.070 Uiso 1 1 calc R U . . .
O17 O 0.2592(2) 0.5453(2) 0.2246(4) 0.0453(13) Uani 1 1 d . . . . .
O18 O 0.2585(2) 0.4587(2) 0.2241(3) 0.0397(12) Uani 1 1 d . . . . .
C37 C 0.2405(3) 0.5014(4) 0.2255(5) 0.047(2) Uani 1 1 d D . . . .
C38A C 0.1947(14) 0.5086(14) 0.242(2) 0.232(16) Uiso 0.68 1 d DG U P A 1
C39A C 0.1960(9) 0.5418(11) 0.2956(17) 0.213(15) Uiso 0.68 1 d G U P A 1
H39A H 0.2283 0.5621 0.3298 0.255 Uiso 0.68 1 calc R U P A 1
C40A C 0.1500(12) 0.5455(9) 0.2991(14) 0.131(9) Uiso 0.68 1 d G U P A 1
H40A H 0.1509 0.5682 0.3357 0.157 Uiso 0.68 1 calc R U P A 1
C41A C 0.1027(9) 0.5158(12) 0.2492(18) 0.258(18) Uiso 0.68 1 d G U P A 1
H41A H 0.0712 0.5183 0.2515 0.309 Uiso 0.68 1 calc R U P A 1
C42A C 0.1014(13) 0.4826(11) 0.1957(17) 0.250(17) Uiso 0.68 1 d G U P A 1
H42A H 0.0691 0.4623 0.1615 0.300 Uiso 0.68 1 calc R U P A 1
C43A C 0.1474(18) 0.4789(12) 0.1922(18) 0.306(18) Uiso 0.68 1 d G U P A 1
H43A H 0.1465 0.4562 0.1556 0.367 Uiso 0.68 1 calc R U P A 1
C38B C 0.178(2) 0.486(5) 0.160(4) 0.34(3) Uiso 0.32 1 d DG U P A 2
C39B C 0.176(4) 0.434(5) 0.174(4) 0.35(3) Uiso 0.32 1 d G U P A 2
H39B H 0.2089 0.4130 0.1970 0.423 Uiso 0.32 1 calc R U P A 2
C40B C 0.127(6) 0.411(3) 0.156(5) 0.35(3) Uiso 0.32 1 d G U P A 2
H40B H 0.1254 0.3757 0.1651 0.415 Uiso 0.32 1 calc R U P A 2
C41B C 0.079(3) 0.441(4) 0.123(5) 0.25(2) Uiso 0.32 1 d G U P A 2
H41B H 0.0448 0.4262 0.1096 0.300 Uiso 0.32 1 calc R U P A 2
C42B C 0.080(3) 0.494(4) 0.108(4) 0.28(2) Uiso 0.32 1 d G U P A 2
H42B H 0.0477 0.5141 0.0859 0.337 Uiso 0.32 1 calc R U P A 2
C43B C 0.130(5) 0.516(3) 0.127(4) 0.31(2) Uiso 0.32 1 d G U P A 2
H43B H 0.1313 0.5514 0.1178 0.377 Uiso 0.32 1 calc R U P A 2
O19 O 0.3246(2) 0.3448(2) 0.2380(3) 0.0426(13) Uani 1 1 d . . . . .
O20 O 0.3972(2) 0.3034(2) 0.2514(3) 0.0415(12) Uani 1 1 d . . . . .
C44 C 0.3518(3) 0.3046(3) 0.2459(5) 0.0396(18) Uani 1 1 d . . . . .
C45 C 0.3281(3) 0.2543(3) 0.2503(5) 0.0395(17) Uani 1 1 d . . . . .
C46 C 0.2740(3) 0.2536(4) 0.2305(5) 0.048(2) Uani 1 1 d . . . . .
H46 H 0.2520 0.2841 0.2129 0.058 Uiso 1 1 calc R U . . .
C47 C 0.2521(4) 0.2069(4) 0.2369(5) 0.050(2) Uani 1 1 d . . . . .
H47 H 0.2150 0.2056 0.2230 0.060 Uiso 1 1 calc R U . . .
C48 C 0.2845(5) 0.1636(4) 0.2631(7) 0.070(3) Uani 1 1 d . . . . .
H48 H 0.2696 0.1322 0.2677 0.084 Uiso 1 1 calc R U . . .
C49 C 0.3388(4) 0.1644(4) 0.2832(7) 0.075(3) Uani 1 1 d . . . . .
H49 H 0.3610 0.1339 0.3017 0.090 Uiso 1 1 calc R U . . .
C50 C 0.3606(4) 0.2104(4) 0.2761(6) 0.057(2) Uani 1 1 d . . . . .
H50 H 0.3974 0.2114 0.2888 0.068 Uiso 1 1 calc R U . . .
O61 O 0.5164(3) 0.2614(4) 0.0741(5) 0.101(3) Uani 1 1 d D . . . .
H611 H 0.537(6) 0.236(5) 0.073(10) 0.151 Uiso 1 1 d D U . . .
H612 H 0.485(4) 0.266(7) 0.026(5) 0.151 Uiso 1 1 d D U . . .
O62 O 0.4106(3) 0.7320(3) 0.4362(4) 0.0612(17) Uani 1 1 d . . . . .
H62 H 0.3982 0.7150 0.3950 0.092 Uiso 1 1 calc R U . . .
C62 C 0.3881(4) 0.7825(4) 0.4165(6) 0.069(3) Uani 1 1 d . . . . .
H62A H 0.4086 0.8046 0.4632 0.104 Uiso 1 1 calc R U . . .
H62B H 0.3486 0.7813 0.3970 0.104 Uiso 1 1 calc R U . . .
H62C H 0.3915 0.7966 0.3757 0.104 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
Ho1 O1 2.252(5) . ?
Ho1 O1 2.252(5) 2_655 ?
Ho1 O15 2.308(5) 2_655 ?
Ho1 O15 2.308(5) . ?
Ho1 O6 2.379(5) 2_655 ?
Ho1 O6 2.379(5) . ?
Ho1 O8 2.506(5) . ?
Ho1 O8 2.506(5) 2_655 ?
Ho1 Fe1 3.3798(11) . ?
Ho1 Fe1 3.3798(11) 2_655 ?
Ho2 O4 2.247(5) . ?
Ho2 O19 2.276(6) . ?
Ho2 O3 2.280(5) . ?
Ho2 O18 2.326(5) . ?
Ho2 O9 2.366(5) . ?
Ho2 O12 2.399(5) . ?
Ho2 O14 2.511(5) . ?
Ho2 O11 2.519(6) . ?
Ho2 Fe2 3.3877(12) . ?
Ho2 Fe3 3.3914(11) . ?
Fe1 O1 1.947(5) . ?
Fe1 O10 1.967(5) . ?
Fe1 O2 1.995(6) . ?
Fe1 O6 2.035(5) . ?
Fe1 O16 2.057(6) . ?
Fe1 N1 2.111(6) . ?
Fe2 O7 1.948(5) . ?
Fe2 O3 1.956(5) . ?
Fe2 O2 2.001(5) . ?
Fe2 O9 2.059(5) . ?
Fe2 O17 2.059(5) . ?
Fe2 N2 2.124(7) . ?
Fe3 O4 1.946(6) . ?
Fe3 O13 1.974(5) 2_655 ?
Fe3 O5 1.989(5) . ?
Fe3 O12 2.058(5) . ?
Fe3 O20 2.063(5) . ?
Fe3 N3 2.109(7) . ?
O1 C1 1.435(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 C2 1.389(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C3 1.411(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C4 1.432(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O5 C5 1.28(2) . ?
O5 Fe3 1.989(5) 2_655 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O6 C6 1.346(9) . ?
C6 C7 1.399(11) . ?
C6 C11 1.412(10) . ?
C7 O8 1.388(9) . ?
C7 C8 1.406(11) . ?
C8 C9 1.385(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.449(11) . ?
C12 N1 1.288(10) . ?
C12 H12 0.9500 . ?
N1 O7 1.379(8) . ?
O8 C13 1.456(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O9 C14 1.353(9) . ?
C14 C15 1.390(11) . ?
C14 C19 1.415(11) . ?
C15 O11 1.386(9) . ?
C15 C16 1.412(11) . ?
C16 C17 1.389(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.352(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.408(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.454(12) . ?
C20 N2 1.296(10) . ?
C20 H20 0.9500 . ?
N2 O10 1.385(8) . ?
O11 C21 1.453(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O12 C22 1.345(8) . ?
C22 C23 1.399(10) . ?
C22 C27 1.402(10) . ?
C23 C24 1.388(11) . ?
C23 O14 1.408(9) . ?
C24 C25 1.391(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.473(10) . ?
C28 N3 1.277(9) . ?
C28 H28 0.9500 . ?
N3 O13 1.375(7) . ?
O13 Fe3 1.974(5) 2_655 ?
O14 C29 1.445(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O15 C30 1.277(9) . ?
O16 C30 1.259(10) . ?
C30 C31 1.472(12) . ?
C31 C32 1.397(13) . ?
C31 C36 1.411(12) . ?
C32 C33 1.385(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(14) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O17 C37 1.267(10) . ?
O18 C37 1.232(10) . ?
C37 C38A 1.57(2) . ?
C37 C38B 1.58(3) . ?
C38A C39A 1.3900 . ?
C38A C43A 1.3900 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A H43A 0.9500 . ?
C38B C39B 1.3900 . ?
C38B C43B 1.3900 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B H43B 0.9500 . ?
O19 C44 1.260(10) . ?
O20 C44 1.266(9) . ?
C44 C45 1.502(11) . ?
C45 C50 1.377(12) . ?
C45 C46 1.386(11) . ?
C46 C47 1.410(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.363(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(14) . ?
C48 H48 0.9500 . ?
C49 C50 1.399(13) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
O61 H611 0.90(4) . ?
O61 H612 0.90(4) . ?
O62 C62 1.413(12) . ?
O62 H62 0.8400 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho1 O1 104.0(3) . 2_655 ?
O1 Ho1 O15 149.22(19) . 2_655 ?
O1 Ho1 O15 89.2(2) 2_655 2_655 ?
O1 Ho1 O15 89.20(19) . . ?
O1 Ho1 O15 149.23(19) 2_655 . ?
O15 Ho1 O15 93.4(3) 2_655 . ?
O1 Ho1 O6 85.38(17) . 2_655 ?
O1 Ho1 O6 66.76(17) 2_655 2_655 ?
O15 Ho1 O6 74.31(19) 2_655 2_655 ?
O15 Ho1 O6 143.10(19) . 2_655 ?
O1 Ho1 O6 66.76(17) . . ?
O1 Ho1 O6 85.38(17) 2_655 . ?
O15 Ho1 O6 143.10(19) 2_655 . ?
O15 Ho1 O6 74.31(19) . . ?
O6 Ho1 O6 134.6(3) 2_655 . ?
O1 Ho1 O8 131.48(17) . . ?
O1 Ho1 O8 75.13(18) 2_655 . ?
O15 Ho1 O8 78.51(19) 2_655 . ?
O15 Ho1 O8 75.36(19) . . ?
O6 Ho1 O8 132.81(17) 2_655 . ?
O6 Ho1 O8 64.81(17) . . ?
O1 Ho1 O8 75.13(18) . 2_655 ?
O1 Ho1 O8 131.48(17) 2_655 2_655 ?
O15 Ho1 O8 75.36(19) 2_655 2_655 ?
O15 Ho1 O8 78.50(19) . 2_655 ?
O6 Ho1 O8 64.81(17) 2_655 2_655 ?
O6 Ho1 O8 132.82(17) . 2_655 ?
O8 Ho1 O8 141.5(3) . 2_655 ?
O1 Ho1 Fe1 33.44(12) . . ?
O1 Ho1 Fe1 106.41(13) 2_655 . ?
O15 Ho1 Fe1 163.14(14) 2_655 . ?
O15 Ho1 Fe1 69.99(14) . . ?
O6 Ho1 Fe1 117.34(13) 2_655 . ?
O6 Ho1 Fe1 36.41(12) . . ?
O8 Ho1 Fe1 99.01(12) . . ?
O8 Ho1 Fe1 97.97(12) 2_655 . ?
O1 Ho1 Fe1 106.41(13) . 2_655 ?
O1 Ho1 Fe1 33.44(12) 2_655 2_655 ?
O15 Ho1 Fe1 69.99(14) 2_655 2_655 ?
O15 Ho1 Fe1 163.13(14) . 2_655 ?
O6 Ho1 Fe1 36.41(12) 2_655 2_655 ?
O6 Ho1 Fe1 117.34(13) . 2_655 ?
O8 Ho1 Fe1 97.96(12) . 2_655 ?
O8 Ho1 Fe1 99.01(12) 2_655 2_655 ?
Fe1 Ho1 Fe1 126.76(4) . 2_655 ?
O4 Ho2 O19 86.13(19) . . ?
O4 Ho2 O3 109.1(2) . . ?
O19 Ho2 O3 150.95(19) . . ?
O4 Ho2 O18 150.2(2) . . ?
O19 Ho2 O18 96.95(18) . . ?
O3 Ho2 O18 82.10(19) . . ?
O4 Ho2 O9 83.38(18) . . ?
O19 Ho2 O9 138.79(19) . . ?
O3 Ho2 O9 69.20(18) . . ?
O18 Ho2 O9 74.78(18) . . ?
O4 Ho2 O12 67.57(18) . . ?
O19 Ho2 O12 75.34(19) . . ?
O3 Ho2 O12 87.54(18) . . ?
O18 Ho2 O12 141.95(18) . . ?
O9 Ho2 O12 134.48(17) . . ?
O4 Ho2 O14 131.87(18) . . ?
O19 Ho2 O14 72.7(2) . . ?
O3 Ho2 O14 78.95(19) . . ?
O18 Ho2 O14 76.63(18) . . ?
O9 Ho2 O14 139.46(18) . . ?
O12 Ho2 O14 65.46(16) . . ?
O4 Ho2 O11 76.41(19) . . ?
O19 Ho2 O11 73.72(19) . . ?
O3 Ho2 O11 132.96(18) . . ?
O18 Ho2 O11 76.04(19) . . ?
O9 Ho2 O11 65.09(17) . . ?
O12 Ho2 O11 133.45(17) . . ?
O14 Ho2 O11 133.10(19) . . ?
O4 Ho2 Fe2 104.69(15) . . ?
O19 Ho2 Fe2 165.60(13) . . ?
O3 Ho2 Fe2 33.71(13) . . ?
O18 Ho2 Fe2 68.93(13) . . ?
O9 Ho2 Fe2 36.81(12) . . ?
O12 Ho2 Fe2 117.33(13) . . ?
O14 Ho2 Fe2 105.42(14) . . ?
O11 Ho2 Fe2 99.25(12) . . ?
O4 Ho2 Fe3 33.13(14) . . ?
O19 Ho2 Fe3 69.72(13) . . ?
O3 Ho2 Fe3 109.58(13) . . ?
O18 Ho2 Fe3 166.67(13) . . ?
O9 Ho2 Fe3 114.84(12) . . ?
O12 Ho2 Fe3 36.84(12) . . ?
O14 Ho2 Fe3 98.82(12) . . ?
O11 Ho2 Fe3 99.14(12) . . ?
Fe2 Ho2 Fe3 124.37(3) . . ?
O1 Fe1 O10 102.2(2) . . ?
O1 Fe1 O2 91.2(2) . . ?
O10 Fe1 O2 87.8(2) . . ?
O1 Fe1 O6 79.6(2) . . ?
O10 Fe1 O6 168.3(2) . . ?
O2 Fe1 O6 103.8(2) . . ?
O1 Fe1 O16 98.7(2) . . ?
O10 Fe1 O16 82.0(2) . . ?
O2 Fe1 O16 167.1(2) . . ?
O6 Fe1 O16 86.3(2) . . ?
O1 Fe1 N1 158.8(2) . . ?
O10 Fe1 N1 95.9(2) . . ?
O2 Fe1 N1 78.4(2) . . ?
O6 Fe1 N1 85.0(2) . . ?
O16 Fe1 N1 94.7(2) . . ?
O1 Fe1 Ho1 39.59(15) . . ?
O10 Fe1 Ho1 132.87(16) . . ?
O2 Fe1 Ho1 112.88(14) . . ?
O6 Fe1 Ho1 43.94(13) . . ?
O16 Fe1 Ho1 79.99(15) . . ?
N1 Fe1 Ho1 128.66(18) . . ?
O7 Fe2 O3 101.5(2) . . ?
O7 Fe2 O2 88.1(2) . . ?
O3 Fe2 O2 94.9(2) . . ?
O7 Fe2 O9 168.9(2) . . ?
O3 Fe2 O9 82.2(2) . . ?
O2 Fe2 O9 102.0(2) . . ?
O7 Fe2 O17 84.2(2) . . ?
O3 Fe2 O17 95.2(2) . . ?
O2 Fe2 O17 168.4(2) . . ?
O9 Fe2 O17 85.0(2) . . ?
O7 Fe2 N2 94.1(2) . . ?
O3 Fe2 N2 162.8(2) . . ?
O2 Fe2 N2 78.3(2) . . ?
O9 Fe2 N2 83.9(2) . . ?
O17 Fe2 N2 93.5(2) . . ?
O7 Fe2 Ho2 136.64(17) . . ?
O3 Fe2 Ho2 40.32(15) . . ?
O2 Fe2 Ho2 110.22(16) . . ?
O9 Fe2 Ho2 43.52(13) . . ?
O17 Fe2 Ho2 81.29(16) . . ?
N2 Fe2 Ho2 127.29(18) . . ?
O4 Fe3 O13 104.7(2) . 2_655 ?
O4 Fe3 O5 93.4(2) . . ?
O13 Fe3 O5 86.4(2) 2_655 . ?
O4 Fe3 O12 80.4(2) . . ?
O13 Fe3 O12 165.5(2) 2_655 . ?
O5 Fe3 O12 107.0(2) . . ?
O4 Fe3 O20 96.5(2) . . ?
O13 Fe3 O20 79.9(2) 2_655 . ?
O5 Fe3 O20 164.8(2) . . ?
O12 Fe3 O20 86.1(2) . . ?
O4 Fe3 N3 159.2(2) . . ?
O13 Fe3 N3 93.8(2) 2_655 . ?
O5 Fe3 N3 78.1(2) . . ?
O12 Fe3 N3 83.9(2) . . ?
O20 Fe3 N3 96.1(2) . . ?
O4 Fe3 Ho2 39.13(13) . . ?
O13 Fe3 Ho2 134.97(16) 2_655 . ?
O5 Fe3 Ho2 114.7(2) . . ?
O12 Fe3 Ho2 44.34(14) . . ?
O20 Fe3 Ho2 79.97(15) . . ?
N3 Fe3 Ho2 128.15(16) . . ?
C1 O1 Fe1 120.7(4) . . ?
C1 O1 Ho1 132.1(4) . . ?
Fe1 O1 Ho1 107.0(2) . . ?
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 . . ?
C2 O2 Fe1 117.7(6) . . ?
C2 O2 Fe2 124.3(6) . . ?
Fe1 O2 Fe2 109.6(2) . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 O3 Fe2 119.1(5) . . ?
C3 O3 Ho2 129.1(5) . . ?
Fe2 O3 Ho2 106.0(2) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 O4 Fe3 119.7(5) . . ?
C4 O4 Ho2 131.7(5) . . ?
Fe3 O4 Ho2 107.7(2) . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 O5 Fe3 123.9(2) . . ?
C5 O5 Fe3 123.9(2) . 2_655 ?
Fe3 O5 Fe3 112.1(4) . 2_655 ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O6 Fe1 126.5(4) . . ?
C6 O6 Ho1 122.2(5) . . ?
Fe1 O6 Ho1 99.6(2) . . ?
O6 C6 C7 117.9(7) . . ?
O6 C6 C11 123.2(7) . . ?
C7 C6 C11 118.8(7) . . ?
O8 C7 C6 115.1(7) . . ?
O8 C7 C8 123.3(7) . . ?
C6 C7 C8 121.6(7) . . ?
C9 C8 C7 118.3(8) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C10 C9 C8 121.0(8) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 121.7(8) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C6 118.6(7) . . ?
C10 C11 C12 117.4(7) . . ?
C6 C11 C12 124.0(7) . . ?
N1 C12 C11 123.0(7) . . ?
N1 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 N1 O7 117.0(6) . . ?
C12 N1 Fe1 129.5(5) . . ?
O7 N1 Fe1 113.2(4) . . ?
N1 O7 Fe2 115.8(4) . . ?
C7 O8 C13 116.2(6) . . ?
C7 O8 Ho1 117.9(4) . . ?
C13 O8 Ho1 125.8(5) . . ?
O8 C13 H13A 109.5 . . ?
O8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 O9 Fe2 124.5(4) . . ?
C14 O9 Ho2 121.2(4) . . ?
Fe2 O9 Ho2 99.7(2) . . ?
O9 C14 C15 118.7(7) . . ?
O9 C14 C19 123.3(7) . . ?
C15 C14 C19 118.0(7) . . ?
O11 C15 C14 115.1(7) . . ?
O11 C15 C16 123.1(7) . . ?
C14 C15 C16 121.7(7) . . ?
C17 C16 C15 118.6(8) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C18 C17 C16 120.9(8) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 121.3(8) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 119.5(8) . . ?
C18 C19 C20 116.0(7) . . ?
C14 C19 C20 124.4(7) . . ?
N2 C20 C19 121.6(7) . . ?
N2 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 N2 O10 116.1(6) . . ?
C20 N2 Fe2 129.6(6) . . ?
O10 N2 Fe2 114.2(4) . . ?
N2 O10 Fe1 115.7(4) . . ?
C15 O11 C21 115.0(6) . . ?
C15 O11 Ho2 116.7(5) . . ?
C21 O11 Ho2 127.6(5) . . ?
O11 C21 H21A 109.5 . . ?
O11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O12 Fe3 123.4(4) . . ?
C22 O12 Ho2 120.3(4) . . ?
Fe3 O12 Ho2 98.8(2) . . ?
O12 C22 C23 119.6(6) . . ?
O12 C22 C27 123.1(6) . . ?
C23 C22 C27 117.2(7) . . ?
C24 C23 C22 122.3(7) . . ?
C24 C23 O14 123.0(7) . . ?
C22 C23 O14 114.7(6) . . ?
C23 C24 C25 119.2(7) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 119.7(8) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 121.3(8) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 120.3(7) . . ?
C26 C27 C28 116.3(7) . . ?
C22 C27 C28 123.4(7) . . ?
N3 C28 C27 122.6(7) . . ?
N3 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C28 N3 O13 115.9(6) . . ?
C28 N3 Fe3 128.8(5) . . ?
O13 N3 Fe3 115.3(4) . . ?
N3 O13 Fe3 116.6(4) . 2_655 ?
C23 O14 C29 115.4(7) . . ?
C23 O14 Ho2 116.8(4) . . ?
C29 O14 Ho2 127.2(6) . . ?
O14 C29 H29A 109.5 . . ?
O14 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O14 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O15 Ho1 132.5(5) . . ?
C30 O16 Fe1 129.0(5) . . ?
O16 C30 O15 124.4(8) . . ?
O16 C30 C31 118.8(7) . . ?
O15 C30 C31 116.8(7) . . ?
C32 C31 C36 118.8(8) . . ?
C32 C31 C30 121.1(8) . . ?
C36 C31 C30 119.9(8) . . ?
C33 C32 C31 119.9(10) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.1(12) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 121.5(10) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 118.7(11) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C31 120.8(11) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C37 O17 Fe2 127.8(5) . . ?
C37 O18 Ho2 134.0(5) . . ?
O18 C37 O17 127.7(7) . . ?
O18 C37 C38A 122.6(14) . . ?
O17 C37 C38A 109.0(15) . . ?
O18 C37 C38B 93(5) . . ?
O17 C37 C38B 121(5) . . ?
C39A C38A C43A 120.0 . . ?
C39A C38A C37 128(3) . . ?
C43A C38A C37 112(3) . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C43A C38A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C38A C43A H43A 120.0 . . ?
C39B C38B C43B 120.0 . . ?
C39B C38B C37 103(9) . . ?
C43B C38B C37 128(9) . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C42B C43B C38B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C38B C43B H43B 120.0 . . ?
C44 O19 Ho2 134.8(5) . . ?
C44 O20 Fe3 129.7(5) . . ?
O19 C44 O20 125.6(7) . . ?
O19 C44 C45 116.5(6) . . ?
O20 C44 C45 117.9(8) . . ?
C50 C45 C46 121.2(8) . . ?
C50 C45 C44 120.1(7) . . ?
C46 C45 C44 118.7(8) . . ?
C45 C46 C47 119.0(9) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C48 C47 C46 119.7(8) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 121.3(9) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C48 C49 C50 119.4(10) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C45 C50 C49 119.4(9) . . ?
C45 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
H611 O61 H612 109(10) . . ?
C62 O62 H62 109.5 . . ?
O62 C62 H62A 109.5 . . ?
O62 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O62 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O61 H612 O62 0.90(4) 1.88(6) 2.764(11) 166(17) 6_565
O62 H62 O10 0.84 1.96 2.781(9) 166.6 .

_refine_diff_density_max         0.943
_refine_diff_density_min         -3.553
_refine_diff_density_rms         0.213




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_22cik
_database_code_depnum_ccdc_archive 'CCDC 1430762'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 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         'C99 H99 Fe6 N6 O39 Tm3, 2(H2 O), 9(C H4 O)'
_chemical_formula_sum            'C108 H139 Fe6 N6 O50 Tm3'
_chemical_formula_weight         3163.13

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'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.069(4)
_cell_length_b                   25.935(4)
_cell_length_c                   20.683(3)
_cell_angle_alpha                90
_cell_angle_beta                 124.822(2)
_cell_angle_gamma                90
_cell_volume                     12801(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13117
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.88

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             6368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.803
_shelx_estimated_absorpt_T_min   0.346
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, ω-scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            29204
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.839
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12537
_reflns_number_gt                8646
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2000)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          
;
 One phenyl group was disordered, and refined as two rigid hexagons of 
 50% occupancy isotropic carbon atoms, with the C-C bonds between the
 carboxylate and phenyl groups restrained to be equal.
 Several lattice MeOH were disordered, and the partial occupancy
 C and O atoms were refined with similarity restraints on the 
 O-C distances.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0721P)²+46.1043P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12537
_refine_ls_number_parameters     747
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1427
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.005
_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
Tm1 Tm 0.5000 0.72615(2) 0.2500 0.02816(15) Uani 1 2 d S T P . .
Tm2 Tm 0.33571(2) 0.43170(2) 0.22980(2) 0.02499(11) Uani 1 1 d . . . . .
Fe1 Fe 0.39229(5) 0.66817(5) 0.23914(7) 0.0274(3) Uani 1 1 d . . . . .
Fe2 Fe 0.32914(5) 0.56133(5) 0.22864(7) 0.0263(3) Uani 1 1 d . . . . .
Fe3 Fe 0.44117(5) 0.36513(5) 0.24478(7) 0.0232(3) Uani 1 1 d . . . . .
O1 O 0.4737(2) 0.6736(2) 0.3085(3) 0.0263(13) Uani 1 1 d . . . . .
C1 C 0.5037(4) 0.6484(4) 0.3829(5) 0.039(2) Uani 1 1 d . . . . .
H1A H 0.4997 0.6681 0.4199 0.059 Uiso 1 1 calc R U . . .
H1B H 0.5434 0.6462 0.4031 0.059 Uiso 1 1 calc R U . . .
H1C H 0.4886 0.6136 0.3769 0.059 Uiso 1 1 calc R U . . .
O2 O 0.3959(2) 0.5913(2) 0.2377(3) 0.0274(13) Uani 1 1 d . . . . .
C2 C 0.4200(5) 0.5710(5) 0.2024(9) 0.077(4) Uani 1 1 d . . . . .
H2A H 0.4289 0.5346 0.2168 0.115 Uiso 1 1 calc R U . . .
H2B H 0.4545 0.5900 0.2202 0.115 Uiso 1 1 calc R U . . .
H2C H 0.3938 0.5741 0.1451 0.115 Uiso 1 1 calc R U . . .
O3 O 0.3200(2) 0.5037(2) 0.1604(3) 0.0264(12) Uani 1 1 d . . . . .
C3 C 0.2854(4) 0.5128(4) 0.0781(6) 0.047(3) Uani 1 1 d . . . . .
H3A H 0.2467 0.5179 0.0612 0.071 Uiso 1 1 calc R U . . .
H3B H 0.2873 0.4830 0.0504 0.071 Uiso 1 1 calc R U . . .
H3C H 0.2985 0.5437 0.0658 0.071 Uiso 1 1 calc R U . . .
O4 O 0.4273(2) 0.4151(2) 0.3023(3) 0.0275(13) Uani 1 1 d . . . . .
C4 C 0.4726(4) 0.4294(5) 0.3830(6) 0.054(3) Uani 1 1 d . . . . .
H4A H 0.4801 0.4006 0.4185 0.081 Uiso 1 1 calc R U . . .
H4B H 0.4615 0.4598 0.3991 0.081 Uiso 1 1 calc R U . . .
H4C H 0.5066 0.4372 0.3854 0.081 Uiso 1 1 calc R U . . .
O5 O 0.5000 0.4083(4) 0.2500 0.033(2) Uani 1 2 d S T P . .
C5 C 0.5000 0.4565(8) 0.2500 0.092(7) Uani 1 2 d S T P . .
H5A H 0.5329 0.4691 0.2529 0.138 Uiso 0.5 1 calc R U P . .
H5B H 0.4659 0.4691 0.2015 0.138 Uiso 0.5 1 calc R U P . .
H5C H 0.5012 0.4691 0.2956 0.138 Uiso 0.5 1 calc R U P . .
O6 O 0.4100(2) 0.6915(2) 0.1615(3) 0.0280(13) Uani 1 1 d . . . . .
C6 C 0.3733(4) 0.7119(3) 0.0897(5) 0.0296(19) Uani 1 1 d . . . . .
C7 C 0.3936(3) 0.7475(3) 0.0600(5) 0.0302(19) Uani 1 1 d . . . . .
C8 C 0.3597(4) 0.7682(4) -0.0136(5) 0.038(2) Uani 1 1 d . . . . .
H8 H 0.3745 0.7918 -0.0325 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3032(4) 0.7544(4) -0.0610(6) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.2795 0.7684 -0.1125 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2818(4) 0.7212(4) -0.0341(5) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.2432 0.7123 -0.0670 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3158(3) 0.6995(4) 0.0421(5) 0.031(2) Uani 1 1 d . . . . .
C12 C 0.2895(3) 0.6639(3) 0.0668(5) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.2537 0.6501 0.0277 0.037 Uiso 1 1 calc R U . . .
N1 N 0.3121(3) 0.6505(3) 0.1380(4) 0.0271(15) Uani 1 1 d . . . . .
O7 O 0.2834(2) 0.6153(2) 0.1520(3) 0.0331(14) Uani 1 1 d . . . . .
O8 O 0.4506(2) 0.7580(2) 0.1118(4) 0.0343(15) Uani 1 1 d . . . . .
C13 C 0.4764(4) 0.7836(5) 0.0776(6) 0.059(3) Uani 1 1 d . . . . .
H13A H 0.4612 0.7693 0.0252 0.088 Uiso 1 1 calc R U . . .
H13B H 0.5170 0.7781 0.1114 0.088 Uiso 1 1 calc R U . . .
H13C H 0.4684 0.8206 0.0731 0.088 Uiso 1 1 calc R U . . .
O9 O 0.3651(2) 0.5040(2) 0.3130(3) 0.0281(13) Uani 1 1 d . . . . .
C14 C 0.3667(3) 0.5041(3) 0.3790(5) 0.0265(18) Uani 1 1 d . . . . .
C15 C 0.3646(4) 0.4560(3) 0.4091(5) 0.0295(19) Uani 1 1 d . . . . .
C16 C 0.3688(4) 0.4535(4) 0.4795(6) 0.037(2) Uani 1 1 d . . . . .
H16 H 0.3681 0.4209 0.4998 0.044 Uiso 1 1 calc R U . . .
C17 C 0.3742(4) 0.4982(4) 0.5206(6) 0.044(2) Uani 1 1 d . . . . .
H17 H 0.3766 0.4962 0.5683 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3759(4) 0.5456(4) 0.4914(6) 0.038(2) Uani 1 1 d . . . . .
H18 H 0.3804 0.5762 0.5198 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3712(4) 0.5486(4) 0.4204(6) 0.034(2) Uani 1 1 d . . . . .
C20 C 0.3753(4) 0.6008(4) 0.3954(5) 0.035(2) Uani 1 1 d . . . . .
H20 H 0.3881 0.6282 0.4323 0.042 Uiso 1 1 calc R U . . .
N2 N 0.3624(3) 0.6106(3) 0.3266(4) 0.0289(16) Uani 1 1 d . . . . .
O10 O 0.3724(3) 0.6606(2) 0.3150(3) 0.0310(14) Uani 1 1 d . . . . .
O11 O 0.3593(3) 0.4141(2) 0.3650(4) 0.0340(14) Uani 1 1 d . . . . .
C21 C 0.3770(5) 0.3654(4) 0.4076(6) 0.055(3) Uani 1 1 d . . . . .
H21A H 0.4105 0.3710 0.4610 0.083 Uiso 1 1 calc R U . . .
H21B H 0.3856 0.3407 0.3800 0.083 Uiso 1 1 calc R U . . .
H21C H 0.3469 0.3516 0.4105 0.083 Uiso 1 1 calc R U . . .
O12 O 0.3643(2) 0.3931(2) 0.1549(3) 0.0231(12) Uani 1 1 d . . . . .
C22 C 0.3283(3) 0.3650(3) 0.0898(5) 0.0260(18) Uani 1 1 d . . . . .
C23 C 0.2700(4) 0.3704(4) 0.0548(5) 0.033(2) Uani 1 1 d . . . . .
C24 C 0.2309(4) 0.3452(4) -0.0137(6) 0.048(3) Uani 1 1 d . . . . .
H24 H 0.1921 0.3495 -0.0360 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2476(4) 0.3137(5) -0.0504(7) 0.062(4) Uani 1 1 d . . . . .
H25 H 0.2205 0.2969 -0.0983 0.075 Uiso 1 1 calc R U . . .
C26 C 0.3034(4) 0.3068(4) -0.0173(6) 0.048(3) Uani 1 1 d . . . . .
H26 H 0.3147 0.2849 -0.0425 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3442(4) 0.3314(3) 0.0530(5) 0.032(2) Uani 1 1 d . . . . .
C28 C 0.4027(3) 0.3219(3) 0.0838(5) 0.0274(18) Uani 1 1 d . . . . .
H28 H 0.4107 0.3065 0.0496 0.033 Uiso 1 1 calc R U . . .
N3 N 0.4437(3) 0.3328(3) 0.1535(4) 0.0266(16) Uani 1 1 d . . . . .
O13 O 0.4964(2) 0.3220(2) 0.1727(3) 0.0262(13) Uani 1 1 d D . . . .
O14 O 0.2566(2) 0.4041(3) 0.0945(4) 0.0398(16) Uani 1 1 d . . . . .
C29 C 0.1977(4) 0.4112(6) 0.0578(8) 0.086(5) Uani 1 1 d . . . . .
H29A H 0.1799 0.4227 0.0033 0.128 Uiso 1 1 calc R U . . .
H29B H 0.1920 0.4374 0.0868 0.128 Uiso 1 1 calc R U . . .
H29C H 0.1809 0.3786 0.0582 0.128 Uiso 1 1 calc R U . . .
O15 O 0.4396(2) 0.7870(2) 0.2395(4) 0.0324(14) Uani 1 1 d . . . . .
O16 O 0.3732(2) 0.7448(2) 0.2423(4) 0.0354(15) Uani 1 1 d . . . . .
C30 C 0.3915(4) 0.7845(3) 0.2280(5) 0.031(2) Uani 1 1 d . . . . .
C31 C 0.3556(4) 0.8304(3) 0.1973(6) 0.033(2) Uani 1 1 d . . . . .
C32 C 0.3622(4) 0.8673(4) 0.1543(7) 0.050(3) Uani 1 1 d . . . . .
H32 H 0.3914 0.8634 0.1470 0.060 Uiso 1 1 calc R U . . .
C33 C 0.3267(5) 0.9099(5) 0.1218(8) 0.067(4) Uani 1 1 d . . . . .
H33 H 0.3314 0.9345 0.0921 0.080 Uiso 1 1 calc R U . . .
C34 C 0.2849(5) 0.9160(5) 0.1329(8) 0.070(4) Uani 1 1 d . . . . .
H34 H 0.2608 0.9451 0.1113 0.084 Uiso 1 1 calc R U . . .
C35 C 0.2778(5) 0.8797(5) 0.1758(8) 0.069(4) Uani 1 1 d . . . . .
H35 H 0.2488 0.8842 0.1836 0.083 Uiso 1 1 calc R U . . .
C36 C 0.3127(4) 0.8367(4) 0.2075(7) 0.051(3) Uani 1 1 d . . . . .
H36 H 0.3071 0.8118 0.2361 0.061 Uiso 1 1 calc R U . . .
O17 O 0.2583(3) 0.5452(2) 0.2235(4) 0.0386(16) Uani 1 1 d . . . . .
O18 O 0.2572(2) 0.4577(2) 0.2209(3) 0.0308(14) Uani 1 1 d . . . . .
C37 C 0.2383(4) 0.5017(4) 0.2215(6) 0.045(3) Uani 1 1 d D . . . .
C38A C 0.1905(5) 0.5053(5) 0.2330(8) 0.062(5) Uiso 0.68 1 d DG U P A 1
C39A C 0.1894(5) 0.5424(5) 0.2807(7) 0.081(6) Uiso 0.68 1 d G U P A 1
H39A H 0.2199 0.5656 0.3101 0.097 Uiso 0.68 1 calc R U P A 1
C40A C 0.1436(6) 0.5456(5) 0.2854(8) 0.078(6) Uiso 0.68 1 d G U P A 1
H40A H 0.1429 0.5710 0.3180 0.093 Uiso 0.68 1 calc R U P A 1
C41A C 0.0989(5) 0.5117(6) 0.2424(9) 0.109(8) Uiso 0.68 1 d G U P A 1
H41A H 0.0677 0.5139 0.2456 0.131 Uiso 0.68 1 calc R U P A 1
C42A C 0.1000(5) 0.4746(5) 0.1947(8) 0.087(6) Uiso 0.68 1 d G U P A 1
H42A H 0.0694 0.4515 0.1654 0.105 Uiso 0.68 1 calc R U P A 1
C43A C 0.1457(6) 0.4714(5) 0.1901(7) 0.080(6) Uiso 0.68 1 d G U P A 1
H43A H 0.1465 0.4461 0.1575 0.096 Uiso 0.68 1 calc R U P A 1
C38B C 0.1726(9) 0.4891(19) 0.169(2) 0.116(14) Uiso 0.32 1 d DG U P A 2
C39B C 0.1483(14) 0.4430(15) 0.169(2) 0.114(14) Uiso 0.32 1 d G U P A 2
H39B H 0.1706 0.4129 0.1907 0.137 Uiso 0.32 1 calc R U P A 2
C40B C 0.0912(15) 0.4409(15) 0.136(2) 0.106(14) Uiso 0.32 1 d G U P A 2
H40B H 0.0745 0.4094 0.1359 0.127 Uiso 0.32 1 calc R U P A 2
C41B C 0.0585(10) 0.485(2) 0.103(2) 0.162(19) Uiso 0.32 1 d G U P A 2
H41B H 0.0195 0.4836 0.0812 0.195 Uiso 0.32 1 calc R U P A 2
C42B C 0.0829(19) 0.5311(16) 0.103(3) 0.21(3) Uiso 0.32 1 d G U P A 2
H42B H 0.0605 0.5612 0.0813 0.254 Uiso 0.32 1 calc R U P A 2
C43B C 0.140(2) 0.5332(14) 0.136(2) 0.146(17) Uiso 0.32 1 d G U P A 2
H43B H 0.1566 0.5647 0.1361 0.176 Uiso 0.32 1 calc R U P A 2
O19 O 0.3231(2) 0.3464(2) 0.2353(4) 0.0322(14) Uani 1 1 d . . . . .
O20 O 0.3963(2) 0.3055(2) 0.2495(3) 0.0287(13) Uani 1 1 d . . . . .
C44 C 0.3506(4) 0.3063(3) 0.2439(5) 0.0291(19) Uani 1 1 d . . . . .
C45 C 0.3278(4) 0.2566(3) 0.2494(5) 0.030(2) Uani 1 1 d . . . . .
C46 C 0.2732(4) 0.2540(4) 0.2299(5) 0.036(2) Uani 1 1 d . . . . .
H46 H 0.2504 0.2840 0.2114 0.043 Uiso 1 1 calc R U . . .
C47 C 0.2523(4) 0.2088(4) 0.2374(6) 0.041(2) Uani 1 1 d . . . . .
H47 H 0.2151 0.2078 0.2235 0.049 Uiso 1 1 calc R U . . .
C48 C 0.2839(5) 0.1655(5) 0.2640(7) 0.057(3) Uani 1 1 d . . . . .
H48 H 0.2690 0.1343 0.2688 0.069 Uiso 1 1 calc R U . . .
C49 C 0.3385(5) 0.1672(4) 0.2844(7) 0.062(3) Uani 1 1 d . . . . .
H49 H 0.3610 0.1370 0.3036 0.075 Uiso 1 1 calc R U . . .
C50 C 0.3606(4) 0.2131(4) 0.2769(6) 0.046(3) Uani 1 1 d . . . . .
H50 H 0.3979 0.2141 0.2907 0.056 Uiso 1 1 calc R U . . .
O61 O 0.5158(4) 0.2616(5) 0.0740(5) 0.087(3) Uani 1 1 d D . . . .
H611 H 0.509(7) 0.281(5) 0.110(7) 0.131 Uiso 1 1 d D U . . .
H612 H 0.483(3) 0.265(7) 0.022(4) 0.131 Uiso 1 1 d D U . . .
O62 O 0.4103(3) 0.7314(3) 0.4365(4) 0.0500(18) Uani 1 1 d D . . . .
H62 H 0.3963 0.7141 0.3949 0.075 Uiso 1 1 calc R U . . .
C62 C 0.3873(5) 0.7828(4) 0.4174(7) 0.058(3) Uani 1 1 d D . . . .
H62A H 0.4036 0.8029 0.4659 0.087 Uiso 1 1 calc R U . . .
H62B H 0.3465 0.7811 0.3901 0.087 Uiso 1 1 calc R U . . .
H62C H 0.3961 0.7994 0.3831 0.087 Uiso 1 1 calc R U . . .
O63 O 0.4201(8) 0.1535(8) 0.1201(11) 0.208(8) Uiso 1 1 d D . . . .
C63A C 0.4221(10) 0.1998(8) 0.1626(14) 0.061(6) Uiso 0.5 1 d D . P B 1
C63B C 0.4234(12) 0.1599(12) 0.1923(14) 0.079(8) Uiso 0.5 1 d D . P B 2
O64 O 0.0840(10) 0.5822(11) -0.0132(16) 0.301(13) Uiso 1 1 d D . . . .
C64 C 0.1443(10) 0.5819(9) 0.0440(13) 0.145(8) Uiso 1 1 d D . . . .
O65A O 0.5067(9) 0.1610(9) 0.1085(12) 0.127(7) Uiso 0.62 1 d D . P C 1
C65A C 0.5152(14) 0.1370(13) 0.0544(18) 0.127(11) Uiso 0.62 1 d D . P C 1
O65B O 0.465(2) 0.058(2) 0.020(4) 0.26(3) Uiso 0.38 1 d D . P D 2
C65B C 0.4970(19) 0.093(2) 0.006(3) 0.106(14) Uiso 0.38 1 d D . P D 2
O66 O 0.0379(11) 0.5472(11) -0.1610(15) 0.146(10) Uiso 0.5 1 d D . P E -1
C66 C 0.0018(15) 0.5791(10) -0.2304(16) 0.087(10) Uiso 0.5 1 d D . P E -1


_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
Tm1 O1 2.226(5) 2_655 ?
Tm1 O1 2.226(5) . ?
Tm1 O15 2.278(6) 2_655 ?
Tm1 O15 2.278(6) . ?
Tm1 O6 2.352(6) 2_655 ?
Tm1 O6 2.352(6) . ?
Tm1 O8 2.495(6) . ?
Tm1 O8 2.495(6) 2_655 ?
Tm1 Fe1 3.3632(12) . ?
Tm1 Fe1 3.3632(13) 2_655 ?
Tm2 O4 2.228(5) . ?
Tm2 O3 2.237(6) . ?
Tm2 O19 2.256(6) . ?
Tm2 O18 2.285(6) . ?
Tm2 O9 2.352(6) . ?
Tm2 O12 2.359(5) . ?
Tm2 O14 2.507(6) . ?
Tm2 O11 2.512(6) . ?
Tm2 Fe2 3.3668(13) . ?
Tm2 Fe3 3.3750(12) . ?
Fe1 O1 1.951(5) . ?
Fe1 O10 1.969(6) . ?
Fe1 O2 1.999(6) . ?
Fe1 O6 2.038(5) . ?
Fe1 O16 2.075(6) . ?
Fe1 N1 2.109(7) . ?
Fe2 O7 1.957(6) . ?
Fe2 O3 1.968(6) . ?
Fe2 O2 1.996(5) . ?
Fe2 O17 2.043(6) . ?
Fe2 O9 2.065(6) . ?
Fe2 N2 2.106(7) . ?
Fe3 O4 1.950(5) . ?
Fe3 O13 1.980(6) 2_655 ?
Fe3 O5 1.995(6) . ?
Fe3 O12 2.057(5) . ?
Fe3 O20 2.061(5) . ?
Fe3 N3 2.105(7) . ?
O1 C1 1.422(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 C2 1.372(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C3 1.418(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C4 1.465(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O5 C5 1.25(2) . ?
O5 Fe3 1.995(5) 2_655 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O6 C6 1.348(10) . ?
C6 C11 1.410(12) . ?
C6 C7 1.411(12) . ?
C7 C8 1.365(12) . ?
C7 O8 1.392(10) . ?
C8 C9 1.397(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.355(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.413(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.464(12) . ?
C12 N1 1.270(11) . ?
C12 H12 0.9500 . ?
N1 O7 1.377(8) . ?
O8 C13 1.453(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O9 C14 1.339(9) . ?
C14 C19 1.398(12) . ?
C14 C15 1.411(12) . ?
C15 O11 1.370(10) . ?
C15 C16 1.390(12) . ?
C16 C17 1.394(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.478(13) . ?
C20 N2 1.273(11) . ?
C20 H20 0.9500 . ?
N2 O10 1.380(9) . ?
O11 C21 1.455(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O12 C22 1.352(10) . ?
C22 C27 1.397(12) . ?
C22 C23 1.421(11) . ?
C23 C24 1.374(12) . ?
C23 O14 1.399(10) . ?
C24 C25 1.379(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.363(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.400(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.456(12) . ?
C28 N3 1.272(10) . ?
C28 H28 0.9500 . ?
N3 O13 1.375(8) . ?
O13 Fe3 1.980(6) 2_655 ?
O14 C29 1.434(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O15 C30 1.278(10) . ?
O16 C30 1.267(10) . ?
C30 C31 1.467(12) . ?
C31 C36 1.391(13) . ?
C31 C32 1.392(14) . ?
C32 C33 1.395(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.368(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(15) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O17 C37 1.258(12) . ?
O18 C37 1.270(11) . ?
C37 C38A 1.543(12) . ?
C37 C38B 1.60(2) . ?
C38A C39A 1.3900 . ?
C38A C43A 1.3900 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A H43A 0.9500 . ?
C38B C39B 1.3900 . ?
C38B C43B 1.3900 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B H43B 0.9500 . ?
O19 C44 1.261(10) . ?
O20 C44 1.264(9) . ?
C44 C45 1.482(11) . ?
C45 C50 1.373(13) . ?
C45 C46 1.399(12) . ?
C46 C47 1.368(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.353(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(15) . ?
C48 H48 0.9500 . ?
C49 C50 1.404(14) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
O61 H611 0.99(3) . ?
O61 H612 0.95(3) . ?
O62 C62 1.443(11) . ?
O62 H62 0.8400 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O63 C63B 1.451(16) . ?
O63 C63A 1.470(16) . ?
O64 C64 1.451(17) . ?
O65A C65A 1.422(17) . ?
O65B C65B 1.454(18) . ?
O66 C66 1.458(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tm1 O1 104.5(3) 2_655 . ?
O1 Tm1 O15 89.5(2) 2_655 2_655 ?
O1 Tm1 O15 149.0(2) . 2_655 ?
O1 Tm1 O15 149.0(2) 2_655 . ?
O1 Tm1 O15 89.5(2) . . ?
O15 Tm1 O15 92.3(3) 2_655 . ?
O1 Tm1 O6 67.35(19) 2_655 2_655 ?
O1 Tm1 O6 85.25(19) . 2_655 ?
O15 Tm1 O6 74.7(2) 2_655 2_655 ?
O15 Tm1 O6 142.5(2) . 2_655 ?
O1 Tm1 O6 85.25(19) 2_655 . ?
O1 Tm1 O6 67.35(19) . . ?
O15 Tm1 O6 142.5(2) 2_655 . ?
O15 Tm1 O6 74.7(2) . . ?
O6 Tm1 O6 135.1(3) 2_655 . ?
O1 Tm1 O8 74.4(2) 2_655 . ?
O1 Tm1 O8 132.31(19) . . ?
O15 Tm1 O8 77.8(2) 2_655 . ?
O15 Tm1 O8 75.7(2) . . ?
O6 Tm1 O8 132.44(18) 2_655 . ?
O6 Tm1 O8 65.05(18) . . ?
O1 Tm1 O8 132.32(19) 2_655 2_655 ?
O1 Tm1 O8 74.4(2) . 2_655 ?
O15 Tm1 O8 75.7(2) 2_655 2_655 ?
O15 Tm1 O8 77.8(2) . 2_655 ?
O6 Tm1 O8 65.05(18) 2_655 2_655 ?
O6 Tm1 O8 132.43(18) . 2_655 ?
O8 Tm1 O8 141.4(3) . 2_655 ?
O1 Tm1 Fe1 106.57(15) 2_655 . ?
O1 Tm1 Fe1 33.67(14) . . ?
O15 Tm1 Fe1 162.56(14) 2_655 . ?
O15 Tm1 Fe1 70.46(14) . . ?
O6 Tm1 Fe1 117.40(14) 2_655 . ?
O6 Tm1 Fe1 36.68(13) . . ?
O8 Tm1 Fe1 99.58(13) . . ?
O8 Tm1 Fe1 97.43(13) 2_655 . ?
O1 Tm1 Fe1 33.67(14) 2_655 2_655 ?
O1 Tm1 Fe1 106.57(15) . 2_655 ?
O15 Tm1 Fe1 70.46(14) 2_655 2_655 ?
O15 Tm1 Fe1 162.56(14) . 2_655 ?
O6 Tm1 Fe1 36.68(13) 2_655 2_655 ?
O6 Tm1 Fe1 117.40(14) . 2_655 ?
O8 Tm1 Fe1 97.43(13) . 2_655 ?
O8 Tm1 Fe1 99.59(13) 2_655 2_655 ?
Fe1 Tm1 Fe1 126.89(5) . 2_655 ?
O4 Tm2 O3 108.6(2) . . ?
O4 Tm2 O19 86.7(2) . . ?
O3 Tm2 O19 150.6(2) . . ?
O4 Tm2 O18 150.1(2) . . ?
O3 Tm2 O18 82.8(2) . . ?
O19 Tm2 O18 96.3(2) . . ?
O4 Tm2 O9 82.30(19) . . ?
O3 Tm2 O9 70.12(19) . . ?
O19 Tm2 O9 138.3(2) . . ?
O18 Tm2 O9 75.7(2) . . ?
O4 Tm2 O12 68.02(19) . . ?
O3 Tm2 O12 87.20(19) . . ?
O19 Tm2 O12 75.24(19) . . ?
O18 Tm2 O12 141.52(19) . . ?
O9 Tm2 O12 134.55(18) . . ?
O4 Tm2 O14 132.71(19) . . ?
O3 Tm2 O14 78.5(2) . . ?
O19 Tm2 O14 72.8(2) . . ?
O18 Tm2 O14 75.9(2) . . ?
O9 Tm2 O14 139.7(2) . . ?
O12 Tm2 O14 65.71(18) . . ?
O4 Tm2 O11 75.8(2) . . ?
O3 Tm2 O11 133.82(19) . . ?
O19 Tm2 O11 73.4(2) . . ?
O18 Tm2 O11 76.6(2) . . ?
O9 Tm2 O11 64.94(19) . . ?
O12 Tm2 O11 132.80(19) . . ?
O14 Tm2 O11 133.2(2) . . ?
O4 Tm2 Fe2 103.80(15) . . ?
O3 Tm2 Fe2 34.15(14) . . ?
O19 Tm2 Fe2 165.84(14) . . ?
O18 Tm2 Fe2 69.82(15) . . ?
O9 Tm2 Fe2 37.27(14) . . ?
O12 Tm2 Fe2 117.29(13) . . ?
O14 Tm2 Fe2 105.36(16) . . ?
O11 Tm2 Fe2 99.67(13) . . ?
O4 Tm2 Fe3 33.43(14) . . ?
O3 Tm2 Fe3 109.09(14) . . ?
O19 Tm2 Fe3 70.02(14) . . ?
O18 Tm2 Fe3 166.34(15) . . ?
O9 Tm2 Fe3 114.15(13) . . ?
O12 Tm2 Fe3 36.96(13) . . ?
O14 Tm2 Fe3 99.38(13) . . ?
O11 Tm2 Fe3 98.52(14) . . ?
Fe2 Tm2 Fe3 123.80(3) . . ?
O1 Fe1 O10 102.0(2) . . ?
O1 Fe1 O2 91.8(2) . . ?
O10 Fe1 O2 87.4(2) . . ?
O1 Fe1 O6 79.1(2) . . ?
O10 Fe1 O6 168.3(2) . . ?
O2 Fe1 O6 104.2(2) . . ?
O1 Fe1 O16 98.1(2) . . ?
O10 Fe1 O16 82.2(2) . . ?
O2 Fe1 O16 166.9(2) . . ?
O6 Fe1 O16 86.1(2) . . ?
O1 Fe1 N1 159.2(3) . . ?
O10 Fe1 N1 96.2(3) . . ?
O2 Fe1 N1 78.8(2) . . ?
O6 Fe1 N1 85.2(2) . . ?
O16 Fe1 N1 94.3(3) . . ?
O1 Fe1 Tm1 39.24(16) . . ?
O10 Fe1 Tm1 132.67(18) . . ?
O2 Fe1 Tm1 113.13(16) . . ?
O6 Fe1 Tm1 43.57(16) . . ?
O16 Fe1 Tm1 79.89(16) . . ?
N1 Fe1 Tm1 128.48(19) . . ?
O7 Fe2 O3 102.2(2) . . ?
O7 Fe2 O2 88.4(2) . . ?
O3 Fe2 O2 95.1(2) . . ?
O7 Fe2 O17 84.6(2) . . ?
O3 Fe2 O17 95.1(2) . . ?
O2 Fe2 O17 168.7(3) . . ?
O7 Fe2 O9 168.8(2) . . ?
O3 Fe2 O9 81.6(2) . . ?
O2 Fe2 O9 101.8(2) . . ?
O17 Fe2 O9 84.6(2) . . ?
O7 Fe2 N2 94.1(3) . . ?
O3 Fe2 N2 162.0(3) . . ?
O2 Fe2 N2 77.7(2) . . ?
O17 Fe2 N2 94.0(3) . . ?
O9 Fe2 N2 83.7(3) . . ?
O7 Fe2 Tm2 136.80(18) . . ?
O3 Fe2 Tm2 39.65(16) . . ?
O2 Fe2 Tm2 109.84(17) . . ?
O17 Fe2 Tm2 81.20(18) . . ?
O9 Fe2 Tm2 43.60(16) . . ?
N2 Fe2 Tm2 127.3(2) . . ?
O4 Fe3 O13 104.8(2) . 2_655 ?
O4 Fe3 O5 93.6(3) . . ?
O13 Fe3 O5 86.3(2) 2_655 . ?
O4 Fe3 O12 79.7(2) . . ?
O13 Fe3 O12 165.1(2) 2_655 . ?
O5 Fe3 O12 107.8(2) . . ?
O4 Fe3 O20 96.5(2) . . ?
O13 Fe3 O20 80.1(2) 2_655 . ?
O5 Fe3 O20 164.8(3) . . ?
O12 Fe3 O20 85.3(2) . . ?
O4 Fe3 N3 159.5(3) . . ?
O13 Fe3 N3 93.7(2) 2_655 . ?
O5 Fe3 N3 78.7(2) . . ?
O12 Fe3 N3 84.6(2) . . ?
O20 Fe3 N3 95.2(2) . . ?
O4 Fe3 Tm2 39.02(16) . . ?
O13 Fe3 Tm2 134.84(16) 2_655 . ?
O5 Fe3 Tm2 115.1(2) . . ?
O12 Fe3 Tm2 43.59(15) . . ?
O20 Fe3 Tm2 79.74(16) . . ?
N3 Fe3 Tm2 128.06(19) . . ?
C1 O1 Fe1 119.9(5) . . ?
C1 O1 Tm1 132.9(5) . . ?
Fe1 O1 Tm1 107.1(2) . . ?
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 . . ?
C2 O2 Fe2 124.5(6) . . ?
C2 O2 Fe1 115.9(6) . . ?
Fe2 O2 Fe1 109.5(3) . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 O3 Fe2 116.6(6) . . ?
C3 O3 Tm2 130.9(6) . . ?
Fe2 O3 Tm2 106.2(2) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 O4 Fe3 119.9(5) . . ?
C4 O4 Tm2 132.0(5) . . ?
Fe3 O4 Tm2 107.6(2) . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 O5 Fe3 124.1(2) . . ?
C5 O5 Fe3 124.1(2) . 2_655 ?
Fe3 O5 Fe3 111.7(5) . 2_655 ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O6 Fe1 126.0(5) . . ?
C6 O6 Tm1 122.4(5) . . ?
Fe1 O6 Tm1 99.8(2) . . ?
O6 C6 C11 123.8(8) . . ?
O6 C6 C7 118.1(8) . . ?
C11 C6 C7 118.1(8) . . ?
C8 C7 O8 124.4(8) . . ?
C8 C7 C6 121.8(8) . . ?
O8 C7 C6 113.8(8) . . ?
C7 C8 C9 119.5(9) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.5(9) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.2(9) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C10 118.9(8) . . ?
C6 C11 C12 123.2(8) . . ?
C10 C11 C12 117.9(8) . . ?
N1 C12 C11 123.3(8) . . ?
N1 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C12 N1 O7 116.7(7) . . ?
C12 N1 Fe1 129.7(6) . . ?
O7 N1 Fe1 113.3(5) . . ?
N1 O7 Fe2 115.5(4) . . ?
C7 O8 C13 115.6(7) . . ?
C7 O8 Tm1 118.1(5) . . ?
C13 O8 Tm1 126.1(5) . . ?
O8 C13 H13A 109.5 . . ?
O8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 O9 Fe2 124.5(5) . . ?
C14 O9 Tm2 122.3(5) . . ?
Fe2 O9 Tm2 99.1(2) . . ?
O9 C14 C19 124.3(7) . . ?
O9 C14 C15 117.6(7) . . ?
C19 C14 C15 118.2(7) . . ?
O11 C15 C16 124.6(8) . . ?
O11 C15 C14 115.2(7) . . ?
C16 C15 C14 120.2(8) . . ?
C15 C16 C17 120.8(9) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 119.5(8) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.2(9) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 121.1(8) . . ?
C14 C19 C20 122.7(8) . . ?
C18 C19 C20 116.1(8) . . ?
N2 C20 C19 122.9(8) . . ?
N2 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 N2 O10 115.2(7) . . ?
C20 N2 Fe2 129.4(6) . . ?
O10 N2 Fe2 115.4(5) . . ?
N2 O10 Fe1 114.8(4) . . ?
C15 O11 C21 114.8(7) . . ?
C15 O11 Tm2 116.8(5) . . ?
C21 O11 Tm2 127.5(5) . . ?
O11 C21 H21A 109.5 . . ?
O11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O12 Fe3 122.2(5) . . ?
C22 O12 Tm2 121.3(5) . . ?
Fe3 O12 Tm2 99.4(2) . . ?
O12 C22 C27 124.8(7) . . ?
O12 C22 C23 118.3(7) . . ?
C27 C22 C23 116.9(8) . . ?
C24 C23 O14 123.9(8) . . ?
C24 C23 C22 121.6(8) . . ?
O14 C23 C22 114.5(7) . . ?
C23 C24 C25 120.3(9) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.6(10) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.5(9) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C26 120.1(8) . . ?
C22 C27 C28 122.3(8) . . ?
C26 C27 C28 117.5(8) . . ?
N3 C28 C27 124.2(8) . . ?
N3 C28 H28 117.9 . . ?
C27 C28 H28 117.9 . . ?
C28 N3 O13 116.7(6) . . ?
C28 N3 Fe3 128.0(6) . . ?
O13 N3 Fe3 115.2(5) . . ?
N3 O13 Fe3 117.1(4) . 2_655 ?
C23 O14 C29 114.7(7) . . ?
C23 O14 Tm2 116.6(5) . . ?
C29 O14 Tm2 127.7(6) . . ?
O14 C29 H29A 109.5 . . ?
O14 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O14 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O15 Tm1 133.1(6) . . ?
C30 O16 Fe1 128.0(5) . . ?
O16 C30 O15 123.9(8) . . ?
O16 C30 C31 118.0(8) . . ?
O15 C30 C31 118.0(8) . . ?
C36 C31 C32 118.5(9) . . ?
C36 C31 C30 120.6(9) . . ?
C32 C31 C30 120.9(8) . . ?
C31 C32 C33 121.4(10) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 119.6(12) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.0(11) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.6(11) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 119.9(11) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 O17 Fe2 128.2(6) . . ?
C37 O18 Tm2 132.9(6) . . ?
O17 C37 O18 127.7(8) . . ?
O17 C37 C38A 112.4(9) . . ?
O18 C37 C38A 119.2(9) . . ?
O17 C37 C38B 124(2) . . ?
O18 C37 C38B 99.3(19) . . ?
C39A C38A C43A 120.0 . . ?
C39A C38A C37 122.6(9) . . ?
C43A C38A C37 117.3(9) . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A C38A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C38A C43A H43A 120.0 . . ?
C39B C38B C43B 120.0 . . ?
C39B C38B C37 126(3) . . ?
C43B C38B C37 112(3) . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C41B C42B C43B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C42B C43B C38B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C38B C43B H43B 120.0 . . ?
C44 O19 Tm2 135.1(5) . . ?
C44 O20 Fe3 130.0(6) . . ?
O19 C44 O20 125.0(8) . . ?
O19 C44 C45 116.9(7) . . ?
O20 C44 C45 118.1(8) . . ?
C50 C45 C46 119.0(8) . . ?
C50 C45 C44 120.7(8) . . ?
C46 C45 C44 120.2(8) . . ?
C47 C46 C45 120.8(10) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C48 C47 C46 121.1(9) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 119.2(10) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C48 C49 C50 120.7(11) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C45 C50 C49 119.2(10) . . ?
C45 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
H611 O61 H612 107(10) . . ?
C62 O62 H62 109.5 . . ?
O62 C62 H62A 109.5 . . ?
O62 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O62 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O61 H611 O13 0.99(3) 1.88(3) 2.873(10) 175(14) .
O61 H612 O62 0.95(3) 1.82(3) 2.752(12) 165(12) 6_565
O62 H62 O10 0.84 1.96 2.781(9) 166.7 .

_refine_diff_density_max         2.979
_refine_diff_density_min         -1.898
_refine_diff_density_rms         0.170



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_14jik_sq
_database_code_depnum_ccdc_archive 'CCDC 1430763'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 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         'C99 H99 Fe6 N6 O39 Yb3, 13(C H4 O)'
_chemical_formula_sum            'C112 H151 Fe6 N6 O52 Yb3'
_chemical_formula_weight         3267.60

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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.6191(15)
_cell_length_b                   22.3573(17)
_cell_length_c                   31.163(3)
_cell_angle_alpha                77.520(2)
_cell_angle_beta                 80.860(2)
_cell_angle_gamma                71.740(1)
_cell_volume                     12612.6(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14378
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.09

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             6588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.963
_shelx_estimated_absorpt_T_min   0.415
_shelx_estimated_absorpt_T_max   0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, ω-scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            47034
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.916
_reflns_number_total             42242
_reflns_number_gt                25814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 The crystal was found to be twinned by a 180 deg rotation about a*,
 as is generally the case for crystals of this structural isotype. 
 This twinning is not particularly clean, giving in rather
 "streaky" reflections, and this resulted in problems with the
 integration, in particular the 91.6% completeness of the dataset.
 All attempts to integrate the data taking the twinning into account
 also resulted in a similar lack of completeness. Other crystals
 of this isotype showed much heavier twinning, and datasets that
 only allowed anisotropic refinement of the metal atoms, and it is
 concluded that the dataset and structural refinement presented here
 are the best that can be obtained for this compound.

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

_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2000)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²+61.8448P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         42242
_refine_ls_number_parameters     2721
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.2130
_refine_ls_wR_factor_gt          0.1850
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.37134(3) 0.60115(3) 0.38233(2) 0.02924(15) Uani 1 1 d . . . . .
Yb2 Yb 0.39484(3) 0.44929(3) 0.13569(2) 0.02990(15) Uani 1 1 d . . . . .
Yb3 Yb 0.79204(3) 0.47166(4) 0.22627(2) 0.04695(19) Uani 1 1 d . . . . .
Fe1 Fe 0.28243(9) 0.57114(8) 0.30982(6) 0.0266(4) Uani 1 1 d . . . . .
Fe2 Fe 0.29022(10) 0.51465(8) 0.21983(6) 0.0289(4) Uani 1 1 d . . . . .
Fe3 Fe 0.57490(10) 0.41327(9) 0.12089(6) 0.0343(5) Uani 1 1 d . . . . .
Fe4 Fe 0.71865(11) 0.42143(10) 0.15628(7) 0.0421(5) Uani 1 1 d . . . . .
Fe5 Fe 0.70291(10) 0.53757(10) 0.31396(6) 0.0409(5) Uani 1 1 d . . . . .
Fe6 Fe 0.54932(10) 0.58065(9) 0.37396(6) 0.0329(5) Uani 1 1 d . . . . .
O1 O 0.3428(5) 0.6234(4) 0.3135(2) 0.030(2) Uani 1 1 d . . . . .
C1 C 0.3565(9) 0.6681(8) 0.2774(5) 0.059(5) Uani 1 1 d . . . . .
H1A H 0.3878 0.6900 0.2850 0.088 Uiso 1 1 calc R U . . .
H1B H 0.3804 0.6463 0.2525 0.088 Uiso 1 1 calc R U . . .
H1C H 0.3109 0.6994 0.2690 0.088 Uiso 1 1 calc R U . . .
O2 O 0.3481(4) 0.5318(4) 0.2611(3) 0.0272(19) Uani 1 1 d D . . . .
C2A C 0.4202(10) 0.4965(13) 0.2682(10) 0.054(8) Uiso 0.58 1 d D . P A 1
H2A1 H 0.4451 0.4805 0.2413 0.081 Uiso 0.58 1 calc R U P A 1
H2A2 H 0.4449 0.5242 0.2759 0.081 Uiso 0.58 1 calc R U P A 1
H2A3 H 0.4207 0.4603 0.2925 0.081 Uiso 0.58 1 calc R U P A 1
C2B C 0.4224(10) 0.5241(19) 0.2527(13) 0.049(10) Uiso 0.42 1 d D . P A 2
H2B1 H 0.4414 0.5034 0.2268 0.073 Uiso 0.42 1 calc R U P A 2
H2B2 H 0.4311 0.5660 0.2470 0.073 Uiso 0.42 1 calc R U P A 2
H2B3 H 0.4467 0.4973 0.2783 0.073 Uiso 0.42 1 calc R U P A 2
O3 O 0.3640(5) 0.4369(4) 0.2074(3) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.3796(10) 0.3827(7) 0.2416(5) 0.071(6) Uani 1 1 d . . . . .
H3A H 0.4176 0.3478 0.2303 0.106 Uiso 1 1 calc R U . . .
H3B H 0.3959 0.3938 0.2662 0.106 Uiso 1 1 calc R U . . .
H3C H 0.3360 0.3691 0.2519 0.106 Uiso 1 1 calc R U . . .
O4 O 0.4888(5) 0.4868(4) 0.1183(2) 0.029(2) Uani 1 1 d . . . . .
C4 C 0.4959(8) 0.5470(7) 0.0985(5) 0.050(4) Uani 1 1 d . . . . .
H4A H 0.4485 0.5789 0.0996 0.075 Uiso 1 1 calc R U . . .
H4B H 0.5284 0.5580 0.1143 0.075 Uiso 1 1 calc R U . . .
H4C H 0.5158 0.5463 0.0676 0.075 Uiso 1 1 calc R U . . .
O5 O 0.6120(5) 0.4453(4) 0.1647(3) 0.036(2) Uani 1 1 d D . . . .
C5A C 0.5722(12) 0.4898(10) 0.1910(7) 0.063(6) Uiso 0.77 1 d D . P B 1
H5A1 H 0.5207 0.4951 0.1910 0.094 Uiso 0.77 1 calc R U P B 1
H5A2 H 0.5859 0.4748 0.2212 0.094 Uiso 0.77 1 calc R U P B 1
H5A3 H 0.5820 0.5310 0.1792 0.094 Uiso 0.77 1 calc R U P B 1
C5B C 0.570(4) 0.452(5) 0.2052(17) 0.09(3) Uiso 0.23 1 d D . P B 2
H5B1 H 0.5187 0.4642 0.2007 0.139 Uiso 0.23 1 calc R U P B 2
H5B2 H 0.5825 0.4115 0.2260 0.139 Uiso 0.23 1 calc R U P B 2
H5B3 H 0.5792 0.4855 0.2173 0.139 Uiso 0.23 1 calc R U P B 2
O6 O 0.7291(5) 0.4091(5) 0.2188(3) 0.051(3) Uani 1 1 d . . . . .
C6 C 0.7040(9) 0.3605(9) 0.2494(6) 0.072(5) Uani 1 1 d . . . . .
H6A H 0.7133 0.3607 0.2793 0.108 Uiso 1 1 calc R U . . .
H6B H 0.6520 0.3693 0.2483 0.108 Uiso 1 1 calc R U . . .
H6C H 0.7294 0.3185 0.2414 0.108 Uiso 1 1 calc R U . . .
O7 O 0.7083(5) 0.5528(5) 0.2499(3) 0.051(3) Uani 1 1 d . . . . .
C7 C 0.6631(10) 0.6099(8) 0.2272(5) 0.072(6) Uani 1 1 d . . . . .
H7A H 0.6725 0.6102 0.1953 0.108 Uiso 1 1 calc R U . . .
H7B H 0.6125 0.6119 0.2367 0.108 Uiso 1 1 calc R U . . .
H7C H 0.6732 0.6470 0.2339 0.108 Uiso 1 1 calc R U . . .
O8 O 0.5991(5) 0.5437(4) 0.3202(3) 0.041(2) Uani 1 1 d D . . . .
C8A C 0.5647(16) 0.5315(16) 0.2887(9) 0.055(8) Uiso 0.52 1 d D . P C 1
H8A1 H 0.5136 0.5376 0.2991 0.082 Uiso 0.52 1 calc R U P C 1
H8A2 H 0.5692 0.5611 0.2609 0.082 Uiso 0.52 1 calc R U P C 1
H8A3 H 0.5870 0.4874 0.2840 0.082 Uiso 0.52 1 calc R U P C 1
C8B C 0.577(2) 0.4967(17) 0.3064(14) 0.086(13) Uiso 0.48 1 d D . P C 2
H8B1 H 0.5245 0.5063 0.3116 0.129 Uiso 0.48 1 calc R U P C 2
H8B2 H 0.5921 0.4969 0.2749 0.129 Uiso 0.48 1 calc R U P C 2
H8B3 H 0.5996 0.4544 0.3233 0.129 Uiso 0.48 1 calc R U P C 2
O9 O 0.4804(4) 0.5317(4) 0.3831(3) 0.031(2) Uani 1 1 d . . . . .
C9 C 0.5049(8) 0.4647(7) 0.3961(6) 0.055(4) Uani 1 1 d . . . . .
H9A H 0.4643 0.4468 0.3994 0.082 Uiso 1 1 calc R U . . .
H9B H 0.5417 0.4464 0.3736 0.082 Uiso 1 1 calc R U . . .
H9C H 0.5256 0.4543 0.4243 0.082 Uiso 1 1 calc R U . . .
O21 O 0.3303(4) 0.5199(4) 0.3651(2) 0.0277(19) Uani 1 1 d . . . . .
C21 C 0.3007(7) 0.4818(6) 0.3969(4) 0.031(3) Uani 1 1 d . . . . .
C22 C 0.3144(7) 0.4771(7) 0.4411(4) 0.038(3) Uani 1 1 d . . . . .
C23 C 0.2863(9) 0.4394(8) 0.4750(5) 0.055(4) Uani 1 1 d . . . . .
H23A H 0.2954 0.4376 0.5044 0.066 Uiso 1 1 calc R U . . .
C24 C 0.2434(8) 0.4028(9) 0.4672(5) 0.058(5) Uani 1 1 d . . . . .
H24A H 0.2241 0.3761 0.4908 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2311(9) 0.4076(7) 0.4239(5) 0.052(4) Uani 1 1 d . . . . .
H25A H 0.2030 0.3831 0.4180 0.063 Uiso 1 1 calc R U . . .
C26 C 0.2578(7) 0.4463(6) 0.3890(4) 0.030(3) Uani 1 1 d . . . . .
C27 C 0.2406(6) 0.4470(6) 0.3455(4) 0.029(3) Uani 1 1 d . . . . .
H27A H 0.2229 0.4138 0.3415 0.035 Uiso 1 1 calc R U . . .
N1 N 0.2481(6) 0.4898(5) 0.3120(3) 0.030(3) Uani 1 1 d . . . . .
O22 O 0.2328(5) 0.4830(4) 0.2722(3) 0.034(2) Uani 1 1 d . . . . .
O23 O 0.3547(5) 0.5150(4) 0.4462(3) 0.039(2) Uani 1 1 d . . . . .
C28 C 0.3727(12) 0.5090(8) 0.4906(5) 0.079(7) Uani 1 1 d . . . . .
H28A H 0.4013 0.5379 0.4906 0.119 Uiso 1 1 calc R U . . .
H28B H 0.3283 0.5201 0.5103 0.119 Uiso 1 1 calc R U . . .
H28C H 0.4007 0.4648 0.5009 0.119 Uiso 1 1 calc R U . . .
O24 O 0.3335(4) 0.5476(4) 0.1580(3) 0.0259(19) Uani 1 1 d . . . . .
C29 C 0.2982(7) 0.5989(6) 0.1310(4) 0.033(3) Uani 1 1 d . . . . .
C30 C 0.3087(6) 0.5984(6) 0.0850(4) 0.029(3) Uani 1 1 d . . . . .
C31 C 0.2759(7) 0.6497(6) 0.0551(4) 0.036(3) Uani 1 1 d . . . . .
H31A H 0.2829 0.6470 0.0246 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2326(7) 0.7056(6) 0.0688(4) 0.042(4) Uani 1 1 d . . . . .
H32A H 0.2127 0.7422 0.0477 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2184(7) 0.7079(6) 0.1135(4) 0.036(3) Uani 1 1 d . . . . .
H33A H 0.1876 0.7458 0.1231 0.043 Uiso 1 1 calc R U . . .
C34 C 0.2494(6) 0.6544(6) 0.1447(4) 0.029(3) Uani 1 1 d . . . . .
C35 C 0.2310(6) 0.6608(6) 0.1906(4) 0.029(3) Uani 1 1 d . . . . .
H35A H 0.2116 0.7025 0.1977 0.035 Uiso 1 1 calc R U . . .
N2 N 0.2397(5) 0.6127(5) 0.2221(3) 0.027(2) Uani 1 1 d . . . . .
O25 O 0.2194(4) 0.6261(4) 0.2643(3) 0.032(2) Uani 1 1 d . . . . .
O26 O 0.3557(5) 0.5408(4) 0.0738(3) 0.035(2) Uani 1 1 d . . . . .
C36 C 0.3654(9) 0.5396(7) 0.0273(4) 0.051(4) Uani 1 1 d . . . . .
H36A H 0.3986 0.4983 0.0219 0.077 Uiso 1 1 calc R U . . .
H36B H 0.3188 0.5454 0.0169 0.077 Uiso 1 1 calc R U . . .
H36C H 0.3855 0.5741 0.0114 0.077 Uiso 1 1 calc R U . . .
O27 O 0.5008(5) 0.3708(4) 0.1567(3) 0.040(2) Uani 1 1 d . . . . .
C37 C 0.5108(9) 0.3069(6) 0.1639(4) 0.043(4) Uani 1 1 d . . . . .
C38 C 0.4500(9) 0.2867(7) 0.1626(4) 0.046(4) Uani 1 1 d . . . . .
C39 C 0.4531(11) 0.2230(7) 0.1709(5) 0.060(5) Uani 1 1 d . . . . .
H39A H 0.4113 0.2105 0.1699 0.072 Uiso 1 1 calc R U . . .
C40 C 0.5167(12) 0.1778(8) 0.1805(5) 0.066(5) Uani 1 1 d . . . . .
H40A H 0.5189 0.1337 0.1871 0.079 Uiso 1 1 calc R U . . .
C41 C 0.5772(11) 0.1955(7) 0.1808(5) 0.057(5) Uani 1 1 d . . . . .
H41A H 0.6214 0.1636 0.1869 0.068 Uiso 1 1 calc R U . . .
C42 C 0.5748(10) 0.2598(7) 0.1723(4) 0.052(4) Uani 1 1 d . . . . .
C43 C 0.6445(9) 0.2756(7) 0.1689(5) 0.052(4) Uani 1 1 d . . . . .
H43A H 0.6845 0.2442 0.1818 0.062 Uiso 1 1 calc R U . . .
N3 N 0.6518(7) 0.3294(6) 0.1495(4) 0.049(3) Uani 1 1 d . . . . .
O28 O 0.7189(6) 0.3363(5) 0.1500(4) 0.056(3) Uani 1 1 d . . . . .
O29 O 0.3865(6) 0.3360(5) 0.1538(3) 0.050(3) Uani 1 1 d D . . . .
C44A C 0.3336(14) 0.3163(14) 0.1351(10) 0.057(8) Uiso 0.58 1 d D . P D 1
H44A H 0.2907 0.3528 0.1297 0.085 Uiso 0.58 1 calc R U P D 1
H44B H 0.3553 0.3017 0.1072 0.085 Uiso 0.58 1 calc R U P D 1
H44C H 0.3200 0.2814 0.1560 0.085 Uiso 0.58 1 calc R U P D 1
C44B C 0.3206(17) 0.316(2) 0.1570(16) 0.069(13) Uiso 0.42 1 d D . P D 2
H44D H 0.2796 0.3543 0.1502 0.104 Uiso 0.42 1 calc R U P D 2
H44E H 0.3269 0.2878 0.1360 0.104 Uiso 0.42 1 calc R U P D 2
H44F H 0.3114 0.2939 0.1871 0.104 Uiso 0.42 1 calc R U P D 2
O30 O 0.7386(5) 0.5048(4) 0.1577(3) 0.037(2) Uani 1 1 d . . . . .
C45 C 0.7676(7) 0.5391(7) 0.1233(4) 0.040(4) Uani 1 1 d . . . . .
C46 C 0.8118(9) 0.5743(8) 0.1314(5) 0.057(4) Uani 1 1 d . . . . .
C47 C 0.8430(11) 0.6118(10) 0.0988(5) 0.080(6) Uani 1 1 d . . . . .
H47A H 0.8701 0.6366 0.1055 0.096 Uiso 1 1 calc R U . . .
C48 C 0.8335(11) 0.6123(10) 0.0547(6) 0.081(6) Uani 1 1 d . . . . .
H48A H 0.8565 0.6360 0.0311 0.097 Uiso 1 1 calc R U . . .
C49 C 0.7913(9) 0.5790(9) 0.0458(5) 0.062(5) Uani 1 1 d . . . . .
H49A H 0.7847 0.5814 0.0158 0.074 Uiso 1 1 calc R U . . .
C50 C 0.7580(8) 0.5419(8) 0.0781(5) 0.047(4) Uani 1 1 d . . . . .
C51 C 0.7131(8) 0.5105(7) 0.0660(5) 0.049(4) Uani 1 1 d . . . . .
H51A H 0.6978 0.5240 0.0371 0.058 Uiso 1 1 calc R U . . .
N4 N 0.6921(6) 0.4656(6) 0.0910(4) 0.039(3) Uani 1 1 d . . . . .
O31 O 0.6468(5) 0.4413(4) 0.0758(3) 0.038(2) Uani 1 1 d . . . . .
O32 O 0.8183(6) 0.5677(6) 0.1765(3) 0.063(3) Uani 1 1 d . . . . .
C52 C 0.8361(12) 0.6192(10) 0.1885(6) 0.085(7) Uani 1 1 d . . . . .
H52A H 0.8395 0.6107 0.2204 0.128 Uiso 1 1 calc R U . . .
H52B H 0.8825 0.6226 0.1727 0.128 Uiso 1 1 calc R U . . .
H52C H 0.7986 0.6594 0.1805 0.128 Uiso 1 1 calc R U . . .
O33 O 0.7540(4) 0.4474(4) 0.3025(3) 0.039(2) Uani 1 1 d . U . . .
C53 C 0.7966(7) 0.4030(7) 0.3316(5) 0.051(4) Uani 1 1 d . U . . .
C54 C 0.8556(9) 0.3586(9) 0.3113(5) 0.065(5) Uani 1 1 d . U . . .
C55 C 0.9032(11) 0.3098(10) 0.3371(6) 0.097(8) Uani 1 1 d . U . . .
H55A H 0.9437 0.2810 0.3240 0.117 Uiso 1 1 calc R U . . .
C56 C 0.8895(11) 0.3044(10) 0.3837(6) 0.100(8) Uani 1 1 d . U . . .
H56A H 0.9202 0.2706 0.4021 0.120 Uiso 1 1 calc R U . . .
C57 C 0.8344(10) 0.3459(8) 0.4016(6) 0.079(6) Uani 1 1 d . U . . .
H57A H 0.8252 0.3433 0.4327 0.094 Uiso 1 1 calc R U . . .
C58 C 0.7891(7) 0.3950(6) 0.3719(5) 0.040(3) Uani 1 1 d . U . . .
C59 C 0.7267(7) 0.4385(7) 0.3997(5) 0.046(4) Uani 1 1 d . U . . .
H59A H 0.7181 0.4251 0.4306 0.055 Uiso 1 1 calc R U . . .
N5 N 0.6883(6) 0.4910(6) 0.3809(4) 0.043(3) Uani 1 1 d . . . . .
O34 O 0.6302(4) 0.5248(4) 0.4056(3) 0.037(2) Uani 1 1 d . . . . .
O35 O 0.8618(6) 0.3673(6) 0.2658(3) 0.071(4) Uani 1 1 d D . . . .
C60A C 0.922(2) 0.321(2) 0.2454(16) 0.120(19) Uiso 0.5 1 d D . P E 1
H60A H 0.9220 0.3313 0.2133 0.180 Uiso 0.5 1 calc R U P E 1
H60B H 0.9679 0.3230 0.2534 0.180 Uiso 0.5 1 calc R U P E 1
H60C H 0.9177 0.2778 0.2561 0.180 Uiso 0.5 1 calc R U P E 1
C60B C 0.8891(18) 0.3057(12) 0.2496(10) 0.048(8) Uiso 0.5 1 d D . P E 2
H60D H 0.8928 0.3139 0.2172 0.072 Uiso 0.5 1 calc R U P E 2
H60E H 0.9369 0.2825 0.2596 0.072 Uiso 0.5 1 calc R U P E 2
H60F H 0.8559 0.2800 0.2613 0.072 Uiso 0.5 1 calc R U P E 2
O36 O 0.4611(5) 0.6523(4) 0.3517(3) 0.038(2) Uani 1 1 d . . . . .
C61 C 0.4506(7) 0.7150(6) 0.3497(4) 0.033(3) Uani 1 1 d . . . . .
C62 C 0.3787(7) 0.7525(7) 0.3582(4) 0.034(3) Uani 1 1 d . . . . .
C63 C 0.3623(8) 0.8180(7) 0.3565(5) 0.042(4) Uani 1 1 d . . . . .
H63A H 0.3140 0.8426 0.3630 0.051 Uiso 1 1 calc R U . . .
C64 C 0.4174(9) 0.8473(7) 0.3452(5) 0.048(4) Uani 1 1 d . . . . .
H64A H 0.4072 0.8921 0.3440 0.057 Uiso 1 1 calc R U . . .
C65 C 0.4859(9) 0.8110(7) 0.3360(5) 0.049(4) Uani 1 1 d . . . . .
H65A H 0.5228 0.8315 0.3270 0.059 Uiso 1 1 calc R U . . .
C66 C 0.5046(7) 0.7437(6) 0.3393(4) 0.033(3) Uani 1 1 d . . . . .
C67 C 0.5789(8) 0.7096(7) 0.3313(4) 0.042(4) Uani 1 1 d . . . . .
H67A H 0.6117 0.7335 0.3181 0.051 Uiso 1 1 calc R U . . .
N6 N 0.6042(6) 0.6475(5) 0.3413(3) 0.039(3) Uani 1 1 d . . . . .
O37 O 0.6760(5) 0.6234(5) 0.3296(3) 0.042(2) Uani 1 1 d . . . . .
O38 O 0.3273(5) 0.7220(5) 0.3678(4) 0.056(3) Uani 1 1 d D . . . .
C68A C 0.2545(12) 0.7610(11) 0.3539(11) 0.095(10) Uani 0.75 1 d D . P F 1
H68A H 0.2210 0.7349 0.3623 0.143 Uiso 0.75 1 calc R U P F 1
H68B H 0.2367 0.7983 0.3686 0.143 Uiso 0.75 1 calc R U P F 1
H68C H 0.2581 0.7753 0.3219 0.143 Uiso 0.75 1 calc R U P F 1
C68B C 0.268(4) 0.756(4) 0.399(3) 0.10(3) Uiso 0.25 1 d D . P F 2
H68D H 0.2302 0.7351 0.4065 0.157 Uiso 0.25 1 calc R U P F 2
H68E H 0.2884 0.7557 0.4261 0.157 Uiso 0.25 1 calc R U P F 2
H68F H 0.2480 0.8009 0.3849 0.157 Uiso 0.25 1 calc R U P F 2
O61 O 0.2539(5) 0.6284(4) 0.4043(3) 0.039(2) Uani 1 1 d . . . . .
O62 O 0.1960(4) 0.6090(4) 0.3535(3) 0.032(2) Uani 1 1 d . . . . .
C121 C 0.1989(8) 0.6236(6) 0.3908(4) 0.037(3) Uani 1 1 d D U . . .
C122 C 0.1290(7) 0.6392(7) 0.4200(4) 0.048(5) Uiso 0.75 1 d DG U P G 1
C123 C 0.1289(6) 0.6585(7) 0.4596(4) 0.042(5) Uiso 0.75 1 d G . P G 1
H123 H 0.1706 0.6665 0.4660 0.051 Uiso 0.75 1 calc R U P G 1
C124 C 0.0677(8) 0.6661(7) 0.4897(4) 0.062(6) Uiso 0.75 1 d G . P G 1
H124 H 0.0677 0.6792 0.5167 0.074 Uiso 0.75 1 calc R U P G 1
C125 C 0.0066(6) 0.6543(8) 0.4802(5) 0.084(8) Uiso 0.75 1 d G . P G 1
H125 H -0.0351 0.6595 0.5008 0.101 Uiso 0.75 1 calc R U P G 1
C126 C 0.0067(7) 0.6351(9) 0.4407(6) 0.094(9) Uiso 0.75 1 d G . P G 1
H126 H -0.0350 0.6271 0.4343 0.112 Uiso 0.75 1 calc R U P G 1
C127 C 0.0679(9) 0.6275(8) 0.4106(4) 0.094(10) Uiso 0.75 1 d G . P G 1
H127 H 0.0680 0.6143 0.3836 0.113 Uiso 0.75 1 calc R U P G 1
C322 C 0.1425(17) 0.613(2) 0.4297(10) 0.031(10) Uiso 0.25 1 d DG U P G 2
C323 C 0.157(2) 0.607(2) 0.4730(13) 0.085(19) Uiso 0.25 1 d G U P G 2
H323 H 0.2006 0.6111 0.4788 0.101 Uiso 0.25 1 calc R U P G 2
C324 C 0.106(3) 0.594(3) 0.5077(9) 0.11(2) Uiso 0.25 1 d G U P G 2
H324 H 0.1156 0.5903 0.5373 0.130 Uiso 0.25 1 calc R U P G 2
C325 C 0.041(2) 0.588(3) 0.4992(12) 0.11(2) Uiso 0.25 1 d G U P G 2
H325 H 0.0069 0.5795 0.5229 0.131 Uiso 0.25 1 calc R U P G 2
C326 C 0.0274(17) 0.594(2) 0.4559(15) 0.071(18) Uiso 0.25 1 d G U P G 2
H326 H -0.0167 0.5896 0.4500 0.085 Uiso 0.25 1 calc R U P G 2
C327 C 0.0779(19) 0.606(2) 0.4211(10) 0.032(12) Uiso 0.25 1 d G U P G 2
H327 H 0.0683 0.6104 0.3915 0.038 Uiso 0.25 1 calc R U P G 2
O63 O 0.2114(5) 0.5061(4) 0.1869(3) 0.035(2) Uani 1 1 d . . . . .
O64 O 0.2786(5) 0.4607(4) 0.1303(3) 0.036(2) Uani 1 1 d . . . . .
C128 C 0.2188(8) 0.4892(7) 0.1493(5) 0.042(4) Uani 1 1 d D U . . .
C129 C 0.1514(6) 0.5108(8) 0.1240(4) 0.035(5) Uiso 0.62 1 d DG U P H 1
C130 C 0.0831(8) 0.5244(8) 0.1468(4) 0.053(6) Uiso 0.62 1 d G U P H 1
H130 H 0.0779 0.5232 0.1778 0.063 Uiso 0.62 1 calc R U P H 1
C131 C 0.0223(6) 0.5399(9) 0.1244(5) 0.059(7) Uiso 0.62 1 d G U P H 1
H131 H -0.0244 0.5492 0.1400 0.070 Uiso 0.62 1 calc R U P H 1
C132 C 0.0299(7) 0.5416(9) 0.0790(5) 0.068(8) Uiso 0.62 1 d G U P H 1
H132 H -0.0116 0.5522 0.0637 0.082 Uiso 0.62 1 calc R U P H 1
C133 C 0.0982(8) 0.5280(8) 0.0562(4) 0.054(6) Uiso 0.62 1 d G U P H 1
H133 H 0.1034 0.5292 0.0252 0.064 Uiso 0.62 1 calc R U P H 1
C134 C 0.1590(6) 0.5126(8) 0.0786(4) 0.047(6) Uiso 0.62 1 d G U P H 1
H134 H 0.2057 0.5033 0.0630 0.056 Uiso 0.62 1 calc R U P H 1
C329 C 0.1555(11) 0.4775(14) 0.1357(9) 0.051(9) Uiso 0.38 1 d DG U P H 2
C330 C 0.0901(14) 0.4835(14) 0.1617(7) 0.051(9) Uiso 0.38 1 d G U P H 2
H330 H 0.0872 0.4858 0.1920 0.061 Uiso 0.38 1 calc R U P H 2
C331 C 0.0289(10) 0.4863(16) 0.1433(9) 0.076(12) Uiso 0.38 1 d G U P H 2
H331 H -0.0159 0.4904 0.1611 0.091 Uiso 0.38 1 calc R U P H 2
C332 C 0.0331(12) 0.4830(16) 0.0989(10) 0.078(12) Uiso 0.38 1 d G U P H 2
H332 H -0.0087 0.4849 0.0863 0.093 Uiso 0.38 1 calc R U P H 2
C333 C 0.0985(15) 0.4769(15) 0.0729(7) 0.071(11) Uiso 0.38 1 d G U P H 2
H333 H 0.1014 0.4747 0.0425 0.085 Uiso 0.38 1 calc R U P H 2
C334 C 0.1598(11) 0.4742(15) 0.0913(8) 0.059(10) Uiso 0.38 1 d G U P H 2
H334 H 0.2045 0.4700 0.0735 0.070 Uiso 0.38 1 calc R U P H 2
O65 O 0.4385(5) 0.4048(4) 0.0751(3) 0.040(2) Uani 1 1 d . . . . .
O66 O 0.5581(5) 0.3764(4) 0.0697(3) 0.038(2) Uani 1 1 d . . . . .
C135 C 0.4986(9) 0.3772(6) 0.0582(4) 0.037(4) Uani 1 1 d . . . . .
C136 C 0.5022(8) 0.3466(6) 0.0193(4) 0.034(3) Uani 1 1 d . . . . .
C137 C 0.4387(9) 0.3526(7) 0.0026(5) 0.047(4) Uani 1 1 d . . . . .
H13F H 0.3938 0.3745 0.0164 0.057 Uiso 1 1 calc R U . . .
C138 C 0.4407(12) 0.3263(8) -0.0347(5) 0.069(6) Uani 1 1 d . . . . .
H13G H 0.3974 0.3317 -0.0471 0.083 Uiso 1 1 calc R U . . .
C139 C 0.5061(14) 0.2925(8) -0.0531(5) 0.074(6) Uani 1 1 d . . . . .
H13H H 0.5076 0.2730 -0.0776 0.088 Uiso 1 1 calc R U . . .
C140 C 0.5697(13) 0.2864(8) -0.0364(5) 0.070(6) Uani 1 1 d . . . . .
H14A H 0.6148 0.2645 -0.0500 0.083 Uiso 1 1 calc R U . . .
C141 C 0.5667(9) 0.3127(6) 0.0003(4) 0.048(4) Uani 1 1 d . . . . .
H14B H 0.6100 0.3072 0.0127 0.058 Uiso 1 1 calc R U . . .
O67 O 0.8251(6) 0.3896(5) 0.1341(4) 0.063(3) Uani 1 1 d . . . . .
O68 O 0.8796(5) 0.4285(6) 0.1761(4) 0.065(3) Uani 1 1 d . . . . .
C142 C 0.8803(9) 0.4013(9) 0.1444(5) 0.065(5) Uani 1 1 d D U . . .
C143 C 0.9520(7) 0.3934(9) 0.1154(5) 0.050(6) Uiso 0.64 1 d DG U P I 1
C144 C 0.9556(8) 0.3792(9) 0.0737(6) 0.077(8) Uiso 0.64 1 d G U P I 1
H144 H 0.9130 0.3796 0.0627 0.093 Uiso 0.64 1 calc R U P I 1
C145 C 1.0214(10) 0.3645(10) 0.0481(5) 0.081(8) Uiso 0.64 1 d G U P I 1
H145 H 1.0238 0.3548 0.0196 0.097 Uiso 0.64 1 calc R U P I 1
C146 C 1.0837(8) 0.3640(10) 0.0643(6) 0.088(9) Uiso 0.64 1 d G U P I 1
H146 H 1.1287 0.3540 0.0468 0.106 Uiso 0.64 1 calc R U P I 1
C147 C 1.0802(7) 0.3782(9) 0.1060(6) 0.083(9) Uiso 0.64 1 d G U P I 1
H147 H 1.1228 0.3779 0.1171 0.099 Uiso 0.64 1 calc R U P I 1
C148 C 1.0143(9) 0.3929(8) 0.1316(5) 0.060(7) Uiso 0.64 1 d G U P I 1
H148 H 1.0119 0.4026 0.1601 0.073 Uiso 0.64 1 calc R U P I 1
C343 C 0.9451(14) 0.3505(14) 0.1263(10) 0.052(9) Uiso 0.36 1 d DG U P I 2
C344 C 0.9476(14) 0.3441(15) 0.0827(10) 0.069(12) Uiso 0.36 1 d G U P I 2
H344 H 0.9053 0.3613 0.0677 0.083 Uiso 0.36 1 calc R U P I 2
C345 C 1.0121(19) 0.3125(18) 0.0610(9) 0.085(13) Uiso 0.36 1 d G U P I 2
H345 H 1.0138 0.3081 0.0312 0.101 Uiso 0.36 1 calc R U P I 2
C346 C 1.0741(14) 0.2873(18) 0.0830(12) 0.102(15) Uiso 0.36 1 d G U P I 2
H346 H 1.1182 0.2657 0.0681 0.123 Uiso 0.36 1 calc R U P I 2
C347 C 1.0716(14) 0.2937(18) 0.1266(13) 0.105(16) Uiso 0.36 1 d G U P I 2
H347 H 1.1139 0.2765 0.1416 0.126 Uiso 0.36 1 calc R U P I 2
C348 C 1.0071(18) 0.3253(17) 0.1483(9) 0.096(14) Uiso 0.36 1 d G U P I 2
H348 H 1.0053 0.3297 0.1781 0.115 Uiso 0.36 1 calc R U P I 2
O69 O 0.8675(5) 0.4992(6) 0.2597(4) 0.066(3) Uani 1 1 d . . . . .
O70 O 0.8048(5) 0.5425(5) 0.3183(3) 0.052(3) Uani 1 1 d . . . . .
C149 C 0.8630(8) 0.5209(8) 0.2949(5) 0.050(4) Uani 1 1 d . . . . .
C150 C 0.9303(8) 0.5244(8) 0.3072(6) 0.056(4) Uani 1 1 d . . . . .
C151 C 0.9916(10) 0.5181(12) 0.2782(8) 0.107(9) Uani 1 1 d . . . . .
H15A H 0.9899 0.5109 0.2495 0.128 Uiso 1 1 calc R U . . .
C152 C 1.0559(12) 0.5217(13) 0.2890(9) 0.123(10) Uani 1 1 d . . . . .
H15B H 1.0973 0.5172 0.2681 0.148 Uiso 1 1 calc R U . . .
C153 C 1.0585(10) 0.5314(12) 0.3292(9) 0.111(9) Uani 1 1 d . . . . .
H15C H 1.1019 0.5352 0.3367 0.133 Uiso 1 1 calc R U . . .
C154 C 0.9994(11) 0.5362(9) 0.3602(8) 0.086(7) Uani 1 1 d . . . . .
H15D H 1.0023 0.5412 0.3893 0.103 Uiso 1 1 calc R U . . .
C155 C 0.9341(9) 0.5335(7) 0.3478(6) 0.059(5) Uani 1 1 d . . . . .
H15E H 0.8925 0.5381 0.3685 0.071 Uiso 1 1 calc R U . . .
O71 O 0.5192(5) 0.6166(4) 0.4326(3) 0.034(2) Uani 1 1 d . . . . .
O72 O 0.3999(5) 0.6312(4) 0.4400(3) 0.032(2) Uani 1 1 d . . . . .
C156 C 0.4561(7) 0.6333(6) 0.4526(4) 0.025(3) Uani 1 1 d . . . . .
C157 C 0.4500(8) 0.6563(6) 0.4955(4) 0.034(3) Uani 1 1 d . . . . .
C158 C 0.5093(8) 0.6606(6) 0.5113(5) 0.042(4) Uani 1 1 d . . . . .
H15F H 0.5557 0.6474 0.4957 0.051 Uiso 1 1 calc R U . . .
C159 C 0.5014(11) 0.6847(7) 0.5504(5) 0.059(5) Uani 1 1 d . . . . .
H15G H 0.5419 0.6885 0.5616 0.071 Uiso 1 1 calc R U . . .
C160 C 0.4321(10) 0.7030(8) 0.5726(5) 0.063(5) Uani 1 1 d . . . . .
H16A H 0.4255 0.7209 0.5986 0.076 Uiso 1 1 calc R U . . .
C161 C 0.3734(10) 0.6956(9) 0.5575(5) 0.069(5) Uani 1 1 d . . . . .
H16B H 0.3274 0.7056 0.5739 0.083 Uiso 1 1 calc R U . . .
C162 C 0.3821(8) 0.6737(6) 0.5187(4) 0.044(4) Uani 1 1 d . . . . .
H16C H 0.3415 0.6703 0.5074 0.052 Uiso 1 1 calc R U . . .
Yb4 Yb 0.39260(3) 1.10779(3) 0.37676(2) 0.03639(16) Uani 1 1 d . . . . .
Yb5 Yb 0.37154(3) 0.96396(3) 0.13406(2) 0.03656(16) Uani 1 1 d . . . . .
Yb6 Yb 0.79417(3) 0.87644(3) 0.23886(2) 0.03198(15) Uani 1 1 d . . . . .
Fe7 Fe 0.28958(11) 1.09421(11) 0.30539(7) 0.0451(5) Uani 1 1 d . . . . .
Fe8 Fe 0.28274(11) 1.04009(11) 0.21685(7) 0.0443(5) Uani 1 1 d . . . . .
Fe9 Fe 0.55022(11) 0.89303(9) 0.12090(6) 0.0362(5) Uani 1 1 d . . . . .
Fe10 Fe 0.70473(11) 0.85593(9) 0.16204(6) 0.0369(5) Uani 1 1 d . . . . .
Fe11 Fe 0.71723(10) 0.96719(9) 0.31583(6) 0.0340(5) Uani 1 1 d . . . . .
Fe12 Fe 0.57281(10) 1.05034(9) 0.36806(6) 0.0343(5) Uani 1 1 d . . . . .
O10 O 0.3618(5) 1.1362(4) 0.3084(3) 0.043(2) Uani 1 1 d . . . . .
C10 C 0.3716(10) 1.1870(9) 0.2741(5) 0.074(6) Uani 1 1 d . . . . .
H10E H 0.4095 1.2028 0.2804 0.111 Uiso 1 1 calc R U . . .
H10F H 0.3855 1.1716 0.2459 0.111 Uiso 1 1 calc R U . . .
H10G H 0.3263 1.2219 0.2722 0.111 Uiso 1 1 calc R U . . .
O11 O 0.3480(5) 1.0484(4) 0.2579(3) 0.043(2) Uani 1 1 d . . . . .
C11 C 0.4212(9) 1.0423(10) 0.2423(7) 0.090(7) Uani 1 1 d . . . . .
H11E H 0.4354 1.0170 0.2186 0.136 Uiso 1 1 calc R U . . .
H11F H 0.4274 1.0849 0.2309 0.136 Uiso 1 1 calc R U . . .
H11G H 0.4514 1.0209 0.2665 0.136 Uiso 1 1 calc R U . . .
O12 O 0.3453(5) 0.9570(4) 0.2061(3) 0.043(2) Uani 1 1 d . . . . .
C12 C 0.3630(9) 0.9069(8) 0.2423(5) 0.058(4) Uani 1 1 d . . . . .
H12F H 0.3946 0.8683 0.2318 0.087 Uiso 1 1 calc R U . . .
H12G H 0.3879 0.9194 0.2623 0.087 Uiso 1 1 calc R U . . .
H12H H 0.3188 0.8982 0.2581 0.087 Uiso 1 1 calc R U . . .
O13 O 0.4804(4) 0.9775(4) 0.1206(3) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.5042(9) 1.0315(7) 0.1047(6) 0.060(5) Uani 1 1 d . . . . .
H13I H 0.4635 1.0701 0.1066 0.090 Uiso 1 1 calc R U . . .
H13J H 0.5414 1.0310 0.1225 0.090 Uiso 1 1 calc R U . . .
H13K H 0.5244 1.0315 0.0739 0.090 Uiso 1 1 calc R U . . .
O14 O 0.6010(5) 0.9033(4) 0.1688(3) 0.036(2) Uani 1 1 d D . . . .
C14A C 0.5685(13) 0.9359(11) 0.2036(7) 0.051(6) Uiso 0.64 1 d D . P J 1
H14C H 0.5170 0.9557 0.2002 0.076 Uiso 0.64 1 calc R U P J 1
H14D H 0.5743 0.9057 0.2317 0.076 Uiso 0.64 1 calc R U P J 1
H14E H 0.5913 0.9692 0.2034 0.076 Uiso 0.64 1 calc R U P J 1
C14B C 0.584(3) 0.9642(15) 0.1813(19) 0.087(18) Uiso 0.36 1 d D . P J 2
H14F H 0.5315 0.9835 0.1837 0.130 Uiso 0.36 1 calc R U P J 2
H14G H 0.6019 0.9592 0.2099 0.130 Uiso 0.36 1 calc R U P J 2
H14H H 0.6067 0.9921 0.1589 0.130 Uiso 0.36 1 calc R U P J 2
O15 O 0.7106(4) 0.8368(4) 0.2259(3) 0.037(2) Uani 1 1 d . . . . .
C15 C 0.6682(9) 0.8016(8) 0.2532(5) 0.058(5) Uani 1 1 d . . . . .
H15H H 0.6775 0.7963 0.2840 0.087 Uiso 1 1 calc R U . . .
H15I H 0.6171 0.8241 0.2500 0.087 Uiso 1 1 calc R U . . .
H15J H 0.6800 0.7594 0.2448 0.087 Uiso 1 1 calc R U . . .
O16 O 0.7283(5) 0.9719(4) 0.2517(3) 0.035(2) Uani 1 1 d . . . . .
C16 C 0.7048(8) 1.0320(7) 0.2228(5) 0.060(5) Uani 1 1 d . . . . .
H16I H 0.7145 1.0252 0.1921 0.090 Uiso 1 1 calc R U . . .
H16J H 0.6529 1.0510 0.2296 0.090 Uiso 1 1 calc R U . . .
H16K H 0.7309 1.0609 0.2269 0.090 Uiso 1 1 calc R U . . .
O17 O 0.6103(5) 0.9985(4) 0.3200(3) 0.034(2) Uani 1 1 d . . . . .
C17 C 0.5716(10) 0.9751(13) 0.2995(7) 0.113(9) Uani 1 1 d . . . . .
H17G H 0.5201 0.9965 0.3055 0.170 Uiso 1 1 calc R U . . .
H17H H 0.5853 0.9826 0.2676 0.170 Uiso 1 1 calc R U . . .
H17I H 0.5811 0.9290 0.3104 0.170 Uiso 1 1 calc R U . . .
O18 O 0.4868(5) 1.0217(4) 0.3821(3) 0.039(2) Uani 1 1 d . . . . .
C18 C 0.4930(9) 0.9561(7) 0.4028(5) 0.055(4) Uani 1 1 d . . . . .
H18I H 0.4452 0.9493 0.4077 0.083 Uiso 1 1 calc R U . . .
H18J H 0.5250 0.9274 0.3836 0.083 Uiso 1 1 calc R U . . .
H18K H 0.5130 0.9472 0.4312 0.083 Uiso 1 1 calc R U . . .
O39 O 0.3310(5) 1.0399(5) 0.3618(3) 0.041(2) Uani 1 1 d . . . . .
C69 C 0.2939(8) 1.0094(7) 0.3941(5) 0.040(4) Uani 1 1 d . . . . .
C70 C 0.3051(9) 1.0050(7) 0.4388(5) 0.046(4) Uani 1 1 d . . . . .
C71 C 0.2706(9) 0.9734(8) 0.4728(5) 0.056(4) Uani 1 1 d . . . . .
H71A H 0.2791 0.9722 0.5021 0.067 Uiso 1 1 calc R U . . .
C72 C 0.2234(11) 0.9427(9) 0.4657(5) 0.072(6) Uani 1 1 d . . . . .
H72A H 0.2013 0.9189 0.4898 0.086 Uiso 1 1 calc R U . . .
C73 C 0.2088(9) 0.9475(8) 0.4223(6) 0.063(5) Uani 1 1 d . . . . .
H73A H 0.1747 0.9284 0.4169 0.075 Uiso 1 1 calc R U . . .
C74 C 0.2438(8) 0.9800(7) 0.3872(5) 0.048(4) Uani 1 1 d . . . . .
C75 C 0.2252(8) 0.9830(8) 0.3428(5) 0.049(4) Uani 1 1 d . . . . .
H75A H 0.2022 0.9532 0.3389 0.058 Uiso 1 1 calc R U . . .
N7 N 0.2383(7) 1.0232(7) 0.3092(4) 0.052(3) Uani 1 1 d . . . . .
O40 O 0.2206(6) 1.0178(6) 0.2695(3) 0.061(3) Uani 1 1 d . . . . .
O41 O 0.3539(5) 1.0358(5) 0.4438(3) 0.045(3) Uani 1 1 d . . . . .
C76 C 0.3671(10) 1.0319(8) 0.4888(4) 0.058(5) Uani 1 1 d . . . . .
H76A H 0.4021 1.0550 0.4890 0.087 Uiso 1 1 calc R U . . .
H76B H 0.3218 1.0513 0.5057 0.087 Uiso 1 1 calc R U . . .
H76C H 0.3863 0.9870 0.5024 0.087 Uiso 1 1 calc R U . . .
O42 O 0.3304(5) 1.0663(4) 0.1554(3) 0.039(2) Uani 1 1 d . . . . .
C77 C 0.3030(7) 1.1194(7) 0.1274(5) 0.046(4) Uani 1 1 d . . . . .
C78 C 0.3165(8) 1.1169(7) 0.0820(5) 0.047(4) Uani 1 1 d . . . . .
C79 C 0.2933(10) 1.1707(8) 0.0500(6) 0.067(5) Uani 1 1 d . . . . .
H79A H 0.3039 1.1688 0.0194 0.080 Uiso 1 1 calc R U . . .
C80 C 0.2533(12) 1.2281(10) 0.0648(6) 0.099(8) Uani 1 1 d . . . . .
H80A H 0.2362 1.2653 0.0435 0.119 Uiso 1 1 calc R U . . .
C81 C 0.2385(10) 1.2322(8) 0.1074(6) 0.073(6) Uani 1 1 d . . . . .
H81A H 0.2129 1.2722 0.1160 0.088 Uiso 1 1 calc R U . . .
C82 C 0.2610(9) 1.1770(8) 0.1398(5) 0.060(5) Uani 1 1 d . . . . .
C83 C 0.2408(9) 1.1854(8) 0.1864(5) 0.058(5) Uani 1 1 d . . . . .
H83A H 0.2227 1.2277 0.1926 0.069 Uiso 1 1 calc R U . . .
N8 N 0.2467(7) 1.1389(7) 0.2182(4) 0.056(4) Uani 1 1 d . . . . .
O43 O 0.2305(5) 1.1538(5) 0.2602(3) 0.056(3) Uani 1 1 d . . . . .
O44 O 0.3564(5) 1.0576(5) 0.0714(3) 0.047(3) Uani 1 1 d . . . . .
C84 C 0.3727(11) 1.0554(8) 0.0255(5) 0.070(6) Uani 1 1 d . . . . .
H84A H 0.4008 1.0119 0.0215 0.106 Uiso 1 1 calc R U . . .
H84B H 0.3278 1.0678 0.0115 0.106 Uiso 1 1 calc R U . . .
H84C H 0.4009 1.0851 0.0118 0.106 Uiso 1 1 calc R U . . .
O45 O 0.4604(5) 0.8684(4) 0.1547(3) 0.040(2) Uani 1 1 d . . . . .
C85 C 0.4502(7) 0.8107(7) 0.1568(4) 0.036(3) Uani 1 1 d . . . . .
C86 C 0.3798(8) 0.8088(7) 0.1586(5) 0.045(4) Uani 1 1 d . . . . .
C87 C 0.3630(8) 0.7525(7) 0.1617(4) 0.045(4) Uani 1 1 d . . . . .
H87A H 0.3146 0.7528 0.1615 0.054 Uiso 1 1 calc R U . . .
C88 C 0.4184(9) 0.6952(7) 0.1652(4) 0.046(4) Uani 1 1 d . . . . .
H88A H 0.4076 0.6560 0.1679 0.055 Uiso 1 1 calc R U . . .
C89 C 0.4870(9) 0.6952(7) 0.1648(4) 0.043(4) Uani 1 1 d . . . . .
H89A H 0.5240 0.6556 0.1676 0.051 Uiso 1 1 calc R U . . .
C90 C 0.5053(8) 0.7524(7) 0.1602(4) 0.036(3) Uani 1 1 d . . . . .
C91 C 0.5797(8) 0.7478(7) 0.1588(4) 0.040(4) Uani 1 1 d . . . . .
H91A H 0.6126 0.7071 0.1677 0.048 Uiso 1 1 calc R U . . .
N9 N 0.6045(6) 0.7969(5) 0.1460(3) 0.042(3) Uani 1 1 d . . . . .
O46 O 0.6772(5) 0.7848(4) 0.1492(3) 0.045(2) Uani 1 1 d . . . . .
O47 O 0.3269(5) 0.8676(5) 0.1575(4) 0.055(3) Uani 1 1 d . . . . .
C92 C 0.2566(9) 0.8686(10) 0.1810(6) 0.083(6) Uani 1 1 d . . . . .
H92A H 0.2249 0.9127 0.1774 0.125 Uiso 1 1 calc R U . . .
H92B H 0.2356 0.8420 0.1690 0.125 Uiso 1 1 calc R U . . .
H92C H 0.2618 0.8517 0.2124 0.125 Uiso 1 1 calc R U . . .
O48 O 0.7557(5) 0.9193(4) 0.1677(3) 0.036(2) Uani 1 1 d . . . . .
C93 C 0.8002(7) 0.9426(6) 0.1347(5) 0.037(3) Uani 1 1 d . . . . .
C94 C 0.8580(8) 0.9561(7) 0.1465(5) 0.041(4) Uani 1 1 d . . . . .
C95 C 0.9063(8) 0.9782(7) 0.1157(4) 0.041(4) Uani 1 1 d . . . . .
H95A H 0.9460 0.9866 0.1247 0.049 Uiso 1 1 calc R U . . .
C96 C 0.8968(9) 0.9886(7) 0.0701(5) 0.047(4) Uani 1 1 d . . . . .
H96A H 0.9305 1.0032 0.0483 0.056 Uiso 1 1 calc R U . . .
C97 C 0.8390(8) 0.9773(7) 0.0581(5) 0.044(4) Uani 1 1 d . . . . .
H97A H 0.8307 0.9849 0.0279 0.053 Uiso 1 1 calc R U . . .
C98 C 0.7912(7) 0.9538(5) 0.0918(4) 0.029(3) Uani 1 1 d . U . . .
C99 C 0.7294(7) 0.9443(6) 0.0742(4) 0.036(3) Uani 1 1 d . . . . .
H99A H 0.7180 0.9647 0.0451 0.043 Uiso 1 1 calc R U . . .
N10 N 0.6916(6) 0.9093(5) 0.0976(3) 0.035(3) Uani 1 1 d . . . . .
O49 O 0.6323(5) 0.9067(4) 0.0794(3) 0.039(2) Uani 1 1 d . . . . .
O50 O 0.8621(5) 0.9453(4) 0.1920(3) 0.039(2) Uani 1 1 d . . . . .
C100 C 0.8944(9) 0.9874(7) 0.2058(5) 0.051(4) Uani 1 1 d . . . . .
H10H H 0.8955 0.9772 0.2380 0.077 Uiso 1 1 calc R U . . .
H10I H 0.9438 0.9815 0.1916 0.077 Uiso 1 1 calc R U . . .
H10J H 0.8659 1.0320 0.1973 0.077 Uiso 1 1 calc R U . . .
O51 O 0.7391(5) 0.8727(4) 0.3131(3) 0.032(2) Uani 1 1 d . . . . .
C101 C 0.7673(7) 0.8248(6) 0.3449(4) 0.035(3) Uani 1 1 d . . . . .
C102 C 0.8108(8) 0.7662(6) 0.3326(4) 0.041(4) Uani 1 1 d . . . . .
C103 C 0.8408(9) 0.7151(8) 0.3619(5) 0.061(5) Uani 1 1 d . . . . .
H10A H 0.8694 0.6766 0.3522 0.074 Uiso 1 1 calc R U . . .
C104 C 0.8302(10) 0.7180(8) 0.4077(5) 0.067(5) Uani 1 1 d . . . . .
H10B H 0.8523 0.6822 0.4287 0.080 Uiso 1 1 calc R U . . .
C105 C 0.7870(9) 0.7739(8) 0.4209(5) 0.057(4) Uani 1 1 d . . . . .
H10C H 0.7779 0.7760 0.4515 0.069 Uiso 1 1 calc R U . . .
C106 C 0.7562(8) 0.8279(7) 0.3902(4) 0.044(4) Uani 1 1 d . . . . .
C107 C 0.7098(8) 0.8837(6) 0.4077(4) 0.042(4) Uani 1 1 d . . . . .
H10D H 0.6927 0.8788 0.4381 0.051 Uiso 1 1 calc R U . . .
N11 N 0.6911(6) 0.9385(5) 0.3838(4) 0.040(3) Uani 1 1 d . . . . .
O52 O 0.6452(5) 0.9864(4) 0.4043(3) 0.040(2) Uani 1 1 d . . . . .
O53 O 0.8200(5) 0.7673(4) 0.2872(3) 0.040(2) Uani 1 1 d . . . . .
C108 C 0.8387(10) 0.7064(7) 0.2734(5) 0.063(5) Uani 1 1 d . . . . .
H10K H 0.8439 0.7127 0.2411 0.095 Uiso 1 1 calc R U . . .
H10L H 0.8844 0.6792 0.2846 0.095 Uiso 1 1 calc R U . . .
H10M H 0.8007 0.6857 0.2852 0.095 Uiso 1 1 calc R U . . .
O54 O 0.4987(5) 1.1311(4) 0.3415(3) 0.035(2) Uani 1 1 d . . . . .
C109 C 0.5065(8) 1.1899(6) 0.3349(4) 0.036(3) Uani 1 1 d . . . . .
C110 C 0.4465(9) 1.2425(6) 0.3438(4) 0.043(4) Uani 1 1 d . . . . .
C111 C 0.4502(10) 1.3028(7) 0.3360(5) 0.052(4) Uani 1 1 d . . . . .
H11A H 0.4089 1.3365 0.3427 0.062 Uiso 1 1 calc R U . . .
C112 C 0.5155(10) 1.3159(7) 0.3178(5) 0.057(5) Uani 1 1 d . . . . .
H11B H 0.5186 1.3585 0.3116 0.069 Uiso 1 1 calc R U . . .
C113 C 0.5743(9) 1.2664(7) 0.3092(5) 0.054(4) Uani 1 1 d . . . . .
H11C H 0.6182 1.2752 0.2965 0.064 Uiso 1 1 calc R U . . .
C114 C 0.5718(8) 1.2034(6) 0.3184(4) 0.040(4) Uani 1 1 d . . . . .
C115 C 0.6395(8) 1.1542(7) 0.3108(5) 0.043(4) Uani 1 1 d . . . . .
H11D H 0.6778 1.1659 0.2917 0.051 Uiso 1 1 calc R U . . .
N12 N 0.6487(6) 1.0950(5) 0.3296(4) 0.040(3) Uani 1 1 d . . . . .
O55 O 0.7161(5) 1.0535(4) 0.3208(3) 0.045(2) Uani 1 1 d . . . . .
O56 O 0.3844(5) 1.2246(4) 0.3603(3) 0.047(3) Uani 1 1 d . . . . .
C116 C 0.3260(10) 1.2766(8) 0.3726(8) 0.116(10) Uani 1 1 d . . . . .
H11H H 0.2836 1.2617 0.3840 0.173 Uiso 1 1 calc R U . . .
H11I H 0.3396 1.2935 0.3955 0.173 Uiso 1 1 calc R U . . .
H11J H 0.3148 1.3105 0.3467 0.173 Uiso 1 1 calc R U . . .
O73 O 0.2766(5) 1.1566(5) 0.3953(3) 0.047(3) Uani 1 1 d . . . . .
O74 O 0.2104(6) 1.1447(6) 0.3467(4) 0.072(4) Uani 1 1 d . . . . .
C163 C 0.2191(11) 1.1596(11) 0.3823(7) 0.089(6) Uani 1 1 d . U . . .
C164 C 0.1519(7) 1.1635(8) 0.4186(5) 0.099(6) Uani 1 1 d G U . . .
C165 C 0.1577(7) 1.1777(11) 0.4589(6) 0.175(15) Uani 1 1 d G U . . .
H165 H 0.2019 1.1818 0.4648 0.209 Uiso 1 1 calc R U . . .
C166 C 0.0987(9) 1.1858(11) 0.4907(5) 0.22(2) Uani 1 1 d G U . . .
H166 H 0.1026 1.1955 0.5182 0.269 Uiso 1 1 calc R U . . .
C167 C 0.0340(7) 1.1797(10) 0.4821(5) 0.135(10) Uani 1 1 d G U . . .
H167 H -0.0063 1.1852 0.5038 0.162 Uiso 1 1 calc R U . . .
C168 C 0.0283(7) 1.1655(9) 0.4418(5) 0.126(9) Uani 1 1 d G U . . .
H168 H -0.0159 1.1614 0.4359 0.151 Uiso 1 1 calc R U . . .
C169 C 0.0872(8) 1.1574(8) 0.4100(4) 0.107(7) Uani 1 1 d G U . . .
H169 H 0.0833 1.1478 0.3824 0.129 Uiso 1 1 calc R U . . .
O75 O 0.1984(6) 1.0435(6) 0.1845(4) 0.060(3) Uani 1 1 d . . . . .
O76 O 0.2526(6) 0.9974(5) 0.1260(3) 0.049(3) Uani 1 1 d . . . . .
C170 C 0.1984(9) 1.0298(8) 0.1467(6) 0.056(4) Uani 1 1 d . . . . .
C171 C 0.1294(9) 1.0524(8) 0.1255(6) 0.056(4) Uani 1 1 d . . . . .
C172 C 0.0659(11) 1.0847(14) 0.1476(8) 0.140(13) Uani 1 1 d . . . . .
H17A H 0.0664 1.0926 0.1763 0.168 Uiso 1 1 calc R U . . .
C173 C 0.0015(12) 1.1055(13) 0.1281(9) 0.126(10) Uani 1 1 d . . . . .
H17B H -0.0419 1.1269 0.1437 0.152 Uiso 1 1 calc R U . . .
C174 C 0.0006(10) 1.0953(10) 0.0873(7) 0.074(6) Uani 1 1 d . . . . .
H17C H -0.0426 1.1125 0.0730 0.089 Uiso 1 1 calc R U . . .
C175 C 0.0616(10) 1.0602(9) 0.0663(7) 0.071(5) Uani 1 1 d . . . . .
H17D H 0.0607 1.0506 0.0381 0.085 Uiso 1 1 calc R U . . .
C176 C 0.1240(10) 1.0392(8) 0.0863(6) 0.059(5) Uani 1 1 d . . . . .
H17E H 0.1659 1.0139 0.0717 0.071 Uiso 1 1 calc R U . . .
O77 O 0.4005(5) 0.9186(4) 0.0739(3) 0.041(2) Uani 1 1 d . . . . .
O78 O 0.5200(5) 0.8732(4) 0.0664(3) 0.036(2) Uani 1 1 d . . . . .
C177 C 0.4584(8) 0.8887(6) 0.0533(4) 0.031(3) Uani 1 1 d . . . . .
C178 C 0.4500(8) 0.8705(7) 0.0114(4) 0.041(4) Uani 1 1 d . . . . .
C179 C 0.3835(9) 0.8888(7) -0.0044(5) 0.045(4) Uani 1 1 d . . . . .
H17F H 0.3427 0.9139 0.0112 0.054 Uiso 1 1 calc R U . . .
C180 C 0.3753(10) 0.8710(8) -0.0429(5) 0.061(5) Uani 1 1 d . . . . .
H18A H 0.3290 0.8838 -0.0533 0.073 Uiso 1 1 calc R U . . .
C181 C 0.4334(12) 0.8351(8) -0.0660(5) 0.064(5) Uani 1 1 d . . . . .
H18B H 0.4277 0.8229 -0.0923 0.076 Uiso 1 1 calc R U . . .
C182 C 0.5013(11) 0.8168(7) -0.0503(5) 0.057(5) Uani 1 1 d . . . . .
H18C H 0.5418 0.7919 -0.0661 0.068 Uiso 1 1 calc R U . . .
C183 C 0.5101(9) 0.8344(7) -0.0121(5) 0.046(4) Uani 1 1 d . . . . .
H18D H 0.5564 0.8221 -0.0019 0.055 Uiso 1 1 calc R U . . .
O79 O 0.8061(5) 0.7988(4) 0.1459(3) 0.039(2) Uani 1 1 d . . . . .
O80 O 0.8700(5) 0.8095(4) 0.1963(3) 0.037(2) Uani 1 1 d . . . . .
C184 C 0.8651(7) 0.7887(6) 0.1625(5) 0.034(3) Uani 1 1 d . . . . .
C185 C 0.9318(8) 0.7479(8) 0.1421(5) 0.052(4) Uani 1 1 d . . . . .
C186 C 0.9343(10) 0.7381(11) 0.0993(6) 0.081(6) Uani 1 1 d . . . . .
H18E H 0.8933 0.7567 0.0832 0.097 Uiso 1 1 calc R U . . .
C187 C 0.9979(12) 0.7007(12) 0.0807(8) 0.102(8) Uani 1 1 d . . . . .
H18F H 1.0009 0.6954 0.0509 0.122 Uiso 1 1 calc R U . . .
C188 C 1.0556(12) 0.6716(14) 0.1038(8) 0.124(11) Uani 1 1 d . . . . .
H18G H 1.0981 0.6451 0.0906 0.149 Uiso 1 1 calc R U . . .
C189 C 1.0529(9) 0.6805(12) 0.1474(8) 0.107(9) Uani 1 1 d . . . . .
H18H H 1.0935 0.6609 0.1639 0.128 Uiso 1 1 calc R U . . .
C190 C 0.9903(8) 0.7182(9) 0.1656(6) 0.072(6) Uani 1 1 d . . . . .
H19A H 0.9874 0.7239 0.1952 0.086 Uiso 1 1 calc R U . . .
O81 O 0.8805(4) 0.8763(4) 0.2797(3) 0.037(2) Uani 1 1 d . . . . .
O82 O 0.8239(5) 0.9460(5) 0.3244(3) 0.045(2) Uani 1 1 d . . . . .
C191 C 0.8779(8) 0.9021(7) 0.3120(5) 0.040(3) Uani 1 1 d D U . . .
C192 C 0.9505(11) 0.8934(15) 0.3281(9) 0.067(9) Uiso 0.5 1 d DG U P K 1
C193 C 1.0124(16) 0.8486(15) 0.3139(9) 0.100(12) Uiso 0.5 1 d G U P K 1
H193 H 1.0118 0.8283 0.2902 0.120 Uiso 0.5 1 calc R U P K 1
C194 C 1.0752(12) 0.8336(15) 0.3343(11) 0.131(14) Uiso 0.5 1 d G U P K 1
H194 H 1.1175 0.8030 0.3245 0.157 Uiso 0.5 1 calc R U P K 1
C195 C 1.0762(13) 0.8633(17) 0.3689(11) 0.131(14) Uiso 0.5 1 d G U P K 1
H195 H 1.1191 0.8531 0.3828 0.157 Uiso 0.5 1 calc R U P K 1
C196 C 1.0143(17) 0.9081(15) 0.3831(9) 0.094(11) Uiso 0.5 1 d G U P K 1
H196 H 1.0150 0.9284 0.4068 0.113 Uiso 0.5 1 calc R U P K 1
C197 C 0.9515(12) 0.9231(13) 0.3628(10) 0.095(12) Uiso 0.5 1 d G U P K 1
H197 H 0.9092 0.9537 0.3725 0.114 Uiso 0.5 1 calc R U P K 1
C392 C 0.9383(11) 0.8778(12) 0.3418(7) 0.038(6) Uiso 0.5 1 d DG U P K 2
C393 C 0.9939(15) 0.8249(13) 0.3315(8) 0.120(13) Uiso 0.5 1 d G U P K 2
H393 H 0.9924 0.8066 0.3070 0.144 Uiso 0.5 1 calc R U P K 2
C394 C 1.0516(13) 0.7989(13) 0.3571(11) 0.143(15) Uiso 0.5 1 d G U P K 2
H394 H 1.0896 0.7628 0.3501 0.171 Uiso 0.5 1 calc R U P K 2
C395 C 1.0538(13) 0.8256(15) 0.3930(10) 0.107(12) Uiso 0.5 1 d G U P K 2
H395 H 1.0933 0.8078 0.4105 0.129 Uiso 0.5 1 calc R U P K 2
C396 C 0.9983(16) 0.8785(15) 0.4033(7) 0.098(12) Uiso 0.5 1 d G U P K 2
H396 H 0.9998 0.8968 0.4279 0.117 Uiso 0.5 1 calc R U P K 2
C397 C 0.9405(12) 0.9045(12) 0.3777(8) 0.086(11) Uiso 0.5 1 d G U P K 2
H397 H 0.9025 0.9406 0.3848 0.103 Uiso 0.5 1 calc R U P K 2
O83 O 0.5580(5) 1.0950(4) 0.4217(3) 0.041(2) Uani 1 1 d . . . . .
O84 O 0.4378(6) 1.1295(4) 0.4317(3) 0.038(2) Uani 1 1 d . . . . .
C198 C 0.4984(9) 1.1244(6) 0.4417(4) 0.041(4) Uani 1 1 d . . . . .
C199 C 0.5037(9) 1.1525(6) 0.4802(4) 0.041(4) Uani 1 1 d . . . . .
C200 C 0.5697(10) 1.1498(6) 0.4910(5) 0.051(4) Uani 1 1 d . . . . .
H20A H 0.6124 1.1311 0.4736 0.061 Uiso 1 1 calc R U . . .
C201 C 0.5737(13) 1.1746(8) 0.5278(6) 0.073(6) Uani 1 1 d . . . . .
H20B H 0.6190 1.1738 0.5355 0.088 Uiso 1 1 calc R U . . .
C202 C 0.5105(14) 1.2004(8) 0.5528(6) 0.077(7) Uani 1 1 d . . . . .
H20C H 0.5130 1.2170 0.5779 0.092 Uiso 1 1 calc R U . . .
C203 C 0.4455(13) 1.2026(7) 0.5423(5) 0.070(6) Uani 1 1 d . . . . .
H20D H 0.4026 1.2209 0.5596 0.084 Uiso 1 1 calc R U . . .
C204 C 0.4426(10) 1.1775(7) 0.5056(5) 0.055(4) Uani 1 1 d . . . . .
H20E H 0.3972 1.1778 0.4984 0.066 Uiso 1 1 calc R U . . .
O501 O 0.8734(8) 0.5646(7) 0.4466(5) 0.057(4) Uani 0.75 1 d . . P L 1
H501 H 0.8345 0.5754 0.4349 0.086 Uiso 0.75 1 calc DR U P L 1
C501 C 0.8896(14) 0.5004(12) 0.4660(9) 0.091(9) Uani 0.75 1 d . . P L 1
H50A H 0.9375 0.4865 0.4766 0.136 Uiso 0.75 1 calc R U P L 1
H50B H 0.8892 0.4748 0.4442 0.136 Uiso 0.75 1 calc R U P L 1
H50C H 0.8535 0.4945 0.4909 0.136 Uiso 0.75 1 calc R U P L 1
O502 O 0.7473(7) 0.6050(6) 0.4087(4) 0.078(4) Uani 1 1 d D . . . .
H502 H 0.7446 0.5982 0.3836 0.117 Uiso 1 1 calc R U . . .
C502 C 0.6903(9) 0.6607(9) 0.4178(6) 0.067(5) Uani 1 1 d . . . . .
H50D H 0.6970 0.6717 0.4454 0.101 Uiso 1 1 calc R U . . .
H50E H 0.6438 0.6519 0.4209 0.101 Uiso 1 1 calc R U . . .
H50F H 0.6913 0.6966 0.3935 0.101 Uiso 1 1 calc R U . . .
O503 O 0.0878(8) 0.7153(7) 0.2628(6) 0.112(6) Uani 1 1 d . . . . .
H503 H 0.1250 0.6893 0.2734 0.169 Uiso 1 1 calc R U . . .
C503 C 0.0318(17) 0.7001(16) 0.2834(11) 0.179(15) Uani 1 1 d . . . . .
H50G H 0.0358 0.6908 0.3153 0.269 Uiso 1 1 calc R U . . .
H50H H 0.0283 0.6622 0.2739 0.269 Uiso 1 1 calc R U . . .
H50I H -0.0114 0.7359 0.2768 0.269 Uiso 1 1 calc R U . . .
O504 O 0.8674(9) 0.7495(8) 0.0077(5) 0.114(6) Uani 1 1 d . . . . .
H504 H 0.8230 0.7558 0.0150 0.170 Uiso 1 1 calc R U . . .
C504 C 0.8815(18) 0.8103(16) -0.0128(9) 0.179(17) Uani 1 1 d . . . . .
H50J H 0.8936 0.8289 0.0097 0.269 Uiso 1 1 calc R U . . .
H50K H 0.8384 0.8398 -0.0259 0.269 Uiso 1 1 calc R U . . .
H50L H 0.9219 0.8030 -0.0358 0.269 Uiso 1 1 calc R U . . .
O505 O 0.7427(12) 0.7683(9) 0.0605(5) 0.128(7) Uani 1 1 d . . . . .
H505 H 0.7411 0.7759 0.0860 0.192 Uiso 1 1 calc R U . . .
C505 C 0.6899(12) 0.7384(11) 0.0599(7) 0.095(7) Uani 1 1 d . . . . .
H50M H 0.6420 0.7692 0.0627 0.142 Uiso 1 1 calc R U . . .
H50N H 0.6937 0.7023 0.0846 0.142 Uiso 1 1 calc R U . . .
H50O H 0.6972 0.7228 0.0320 0.142 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
Yb1 O1 2.214(7) . ?
Yb1 O9 2.215(8) . ?
Yb1 O61 2.225(9) . ?
Yb1 O72 2.253(8) . ?
Yb1 O36 2.362(9) . ?
Yb1 O21 2.391(8) . ?
Yb1 O23 2.511(9) . ?
Yb1 O38 2.528(10) . ?
Yb1 Fe6 3.351(2) . ?
Yb1 Fe1 3.3526(18) . ?
Yb2 O3 2.202(8) . ?
Yb2 O4 2.203(9) . ?
Yb2 O64 2.243(9) . ?
Yb2 O65 2.248(8) . ?
Yb2 O27 2.340(9) . ?
Yb2 O24 2.345(7) . ?
Yb2 O26 2.506(8) . ?
Yb2 O29 2.524(10) . ?
Yb2 Fe3 3.347(2) . ?
Yb2 Fe2 3.3602(18) . ?
Yb3 O6 2.203(11) . ?
Yb3 O7 2.203(9) . ?
Yb3 O69 2.235(11) . ?
Yb3 O68 2.256(10) . ?
Yb3 O33 2.373(9) . ?
Yb3 O30 2.401(9) . ?
Yb3 O35 2.475(11) . ?
Yb3 O32 2.507(11) . ?
Yb3 Fe4 3.341(2) . ?
Yb3 Fe5 3.362(2) . ?
Fe1 O1 1.936(9) . ?
Fe1 O25 1.975(8) . ?
Fe1 O2 1.996(8) . ?
Fe1 O21 2.036(8) . ?
Fe1 O62 2.076(8) . ?
Fe1 N1 2.112(11) . ?
Fe2 O3 1.951(8) . ?
Fe2 O22 1.961(8) . ?
Fe2 O2 2.010(8) . ?
Fe2 O24 2.059(8) . ?
Fe2 O63 2.063(9) . ?
Fe2 N2 2.116(10) . ?
Fe3 O4 1.952(8) . ?
Fe3 O31 1.975(9) . ?
Fe3 O5 1.992(9) . ?
Fe3 O27 2.037(9) . ?
Fe3 O66 2.058(9) . ?
Fe3 N3 2.125(12) . ?
Fe4 O6 1.941(10) . ?
Fe4 O28 1.954(10) . ?
Fe4 O5 1.980(9) . ?
Fe4 O30 2.030(9) . ?
Fe4 O67 2.042(11) . ?
Fe4 N4 2.129(11) . ?
Fe5 O7 1.943(9) . ?
Fe5 O37 1.971(10) . ?
Fe5 O8 1.978(9) . ?
Fe5 O33 2.031(9) . ?
Fe5 O70 2.063(10) . ?
Fe5 N5 2.140(11) . ?
Fe6 O34 1.942(8) . ?
Fe6 O9 1.944(9) . ?
Fe6 O8 2.004(9) . ?
Fe6 O36 2.051(9) . ?
Fe6 O71 2.079(9) . ?
Fe6 N6 2.106(11) . ?
O1 C1 1.388(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 C2B 1.401(17) . ?
O2 C2A 1.415(15) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
O3 C3 1.416(16) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C4 1.392(16) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O5 C5A 1.390(15) . ?
O5 C5B 1.404(18) . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
O6 C6 1.439(18) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O7 C7 1.419(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O8 C8A 1.390(16) . ?
O8 C8B 1.419(17) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
O9 C9 1.410(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O21 C21 1.345(15) . ?
C21 C26 1.402(19) . ?
C21 C22 1.419(17) . ?
C22 C23 1.36(2) . ?
C22 O23 1.374(17) . ?
C23 C24 1.42(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.38(2) . ?
C24 H24A 0.9500 . ?
C25 C26 1.380(18) . ?
C25 H25A 0.9500 . ?
C26 C27 1.444(17) . ?
C27 N1 1.278(15) . ?
C27 H27A 0.9500 . ?
N1 O22 1.373(12) . ?
O23 C28 1.451(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O24 C29 1.331(14) . ?
C29 C34 1.413(17) . ?
C29 C30 1.416(17) . ?
C30 C31 1.367(17) . ?
C30 O26 1.407(14) . ?
C31 C32 1.386(18) . ?
C31 H31A 0.9500 . ?
C32 C33 1.384(18) . ?
C32 H32A 0.9500 . ?
C33 C34 1.405(17) . ?
C33 H33A 0.9500 . ?
C34 C35 1.446(17) . ?
C35 N2 1.277(15) . ?
C35 H35A 0.9500 . ?
N2 O25 1.381(12) . ?
O26 C36 1.435(14) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O27 C37 1.353(15) . ?
C37 C42 1.38(2) . ?
C37 C38 1.41(2) . ?
C38 C39 1.38(2) . ?
C38 O29 1.400(17) . ?
C39 C40 1.37(2) . ?
C39 H39A 0.9500 . ?
C40 C41 1.37(2) . ?
C40 H40A 0.9500 . ?
C41 C42 1.39(2) . ?
C41 H41A 0.9500 . ?
C42 C43 1.50(2) . ?
C43 N3 1.265(18) . ?
C43 H43A 0.9500 . ?
N3 O28 1.375(16) . ?
O29 C44B 1.47(2) . ?
O29 C44A 1.48(2) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
O30 C45 1.336(15) . ?
C45 C46 1.42(2) . ?
C45 C50 1.436(19) . ?
C46 C47 1.37(2) . ?
C46 O32 1.401(17) . ?
C47 C48 1.41(2) . ?
C47 H47A 0.9500 . ?
C48 C49 1.37(2) . ?
C48 H48A 0.9500 . ?
C49 C50 1.38(2) . ?
C49 H49A 0.9500 . ?
C50 C51 1.42(2) . ?
C51 N4 1.265(17) . ?
C51 H51A 0.9500 . ?
N4 O31 1.363(14) . ?
O32 C52 1.438(19) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O33 C53 1.355(16) . ?
C53 C58 1.221(19) . ?
C53 C54 1.43(2) . ?
C54 O35 1.382(18) . ?
C54 C55 1.39(2) . ?
C55 C56 1.42(2) . ?
C55 H55A 0.9500 . ?
C56 C57 1.32(2) . ?
C56 H56A 0.9500 . ?
C57 C58 1.44(2) . ?
C57 H57A 0.9500 . ?
C58 C59 1.575(19) . ?
C59 N5 1.255(16) . ?
C59 H59A 0.9500 . ?
N5 O34 1.376(13) . ?
O35 C60A 1.47(3) . ?
O35 C60B 1.48(2) . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
O36 C61 1.341(15) . ?
C61 C66 1.365(18) . ?
C61 C62 1.413(18) . ?
C62 O38 1.350(16) . ?
C62 C63 1.388(19) . ?
C63 C64 1.39(2) . ?
C63 H63A 0.9500 . ?
C64 C65 1.36(2) . ?
C64 H64A 0.9500 . ?
C65 C66 1.418(19) . ?
C65 H65A 0.9500 . ?
C66 C67 1.428(19) . ?
C67 N6 1.305(17) . ?
C67 H67A 0.9500 . ?
N6 O37 1.361(13) . ?
O38 C68A 1.49(2) . ?
O38 C68B 1.51(3) . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
O61 C121 1.260(16) . ?
O62 C121 1.286(15) . ?
C121 C122 1.509(16) . ?
C121 C322 1.54(2) . ?
C122 C123 1.3900 . ?
C122 C127 1.3900 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 C125 1.3900 . ?
C124 H124 0.9500 . ?
C125 C126 1.3900 . ?
C125 H125 0.9500 . ?
C126 C127 1.3900 . ?
C126 H126 0.9500 . ?
C127 H127 0.9500 . ?
C322 C323 1.3900 . ?
C322 C327 1.3900 . ?
C323 C324 1.3900 . ?
C323 H323 0.9500 . ?
C324 C325 1.3900 . ?
C324 H324 0.9500 . ?
C325 C326 1.3900 . ?
C325 H325 0.9500 . ?
C326 C327 1.3900 . ?
C326 H326 0.9500 . ?
C327 H327 0.9500 . ?
O63 C128 1.281(15) . ?
O64 C128 1.266(15) . ?
C128 C329 1.49(2) . ?
C128 C129 1.541(17) . ?
C129 C130 1.3900 . ?
C129 C134 1.3900 . ?
C130 C131 1.3900 . ?
C130 H130 0.9500 . ?
C131 C132 1.3900 . ?
C131 H131 0.9500 . ?
C132 C133 1.3900 . ?
C132 H132 0.9500 . ?
C133 C134 1.3900 . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C329 C330 1.3900 . ?
C329 C334 1.3900 . ?
C330 C331 1.3900 . ?
C330 H330 0.9500 . ?
C331 C332 1.3900 . ?
C331 H331 0.9500 . ?
C332 C333 1.3900 . ?
C332 H332 0.9500 . ?
C333 C334 1.3900 . ?
C333 H333 0.9500 . ?
C334 H334 0.9500 . ?
O65 C135 1.238(15) . ?
O66 C135 1.270(17) . ?
C135 C136 1.498(18) . ?
C136 C141 1.369(19) . ?
C136 C137 1.38(2) . ?
C137 C138 1.40(2) . ?
C137 H13F 0.9500 . ?
C138 C139 1.37(3) . ?
C138 H13G 0.9500 . ?
C139 C140 1.38(3) . ?
C139 H13H 0.9500 . ?
C140 C141 1.38(2) . ?
C140 H14A 0.9500 . ?
C141 H14B 0.9500 . ?
O67 C142 1.29(2) . ?
O68 C142 1.26(2) . ?
C142 C143 1.529(18) . ?
C142 C343 1.54(2) . ?
C143 C144 1.3900 . ?
C143 C148 1.3900 . ?
C144 C145 1.3900 . ?
C144 H144 0.9500 . ?
C145 C146 1.3900 . ?
C145 H145 0.9500 . ?
C146 C147 1.3900 . ?
C146 H146 0.9500 . ?
C147 C148 1.3900 . ?
C147 H147 0.9500 . ?
C148 H148 0.9500 . ?
C343 C344 1.3900 . ?
C343 C348 1.3900 . ?
C344 C345 1.3900 . ?
C344 H344 0.9500 . ?
C345 C346 1.3900 . ?
C345 H345 0.9500 . ?
C346 C347 1.3900 . ?
C346 H346 0.9500 . ?
C347 C348 1.3900 . ?
C347 H347 0.9500 . ?
C348 H348 0.9500 . ?
O69 C149 1.270(18) . ?
O70 C149 1.269(17) . ?
C149 C150 1.46(2) . ?
C150 C155 1.34(2) . ?
C150 C151 1.37(2) . ?
C151 C152 1.39(3) . ?
C151 H15A 0.9500 . ?
C152 C153 1.33(3) . ?
C152 H15B 0.9500 . ?
C153 C154 1.38(3) . ?
C153 H15C 0.9500 . ?
C154 C155 1.42(2) . ?
C154 H15D 0.9500 . ?
C155 H15E 0.9500 . ?
O71 C156 1.276(14) . ?
O72 C156 1.244(13) . ?
C156 C157 1.508(16) . ?
C157 C158 1.371(19) . ?
C157 C162 1.391(19) . ?
C158 C159 1.41(2) . ?
C158 H15F 0.9500 . ?
C159 C160 1.40(2) . ?
C159 H15G 0.9500 . ?
C160 C161 1.38(2) . ?
C160 H16A 0.9500 . ?
C161 C162 1.369(19) . ?
C161 H16B 0.9500 . ?
C162 H16C 0.9500 . ?
Yb4 O18 2.209(9) . ?
Yb4 O10 2.212(8) . ?
Yb4 O73 2.237(10) . ?
Yb4 O84 2.249(9) . ?
Yb4 O54 2.348(9) . ?
Yb4 O39 2.370(10) . ?
Yb4 O56 2.508(10) . ?
Yb4 O41 2.517(9) . ?
Yb4 Fe12 3.350(2) . ?
Yb4 Fe7 3.351(2) . ?
Yb5 O12 2.204(9) . ?
Yb5 O13 2.213(8) . ?
Yb5 O77 2.233(9) . ?
Yb5 O76 2.253(10) . ?
Yb5 O45 2.334(9) . ?
Yb5 O42 2.379(9) . ?
Yb5 O47 2.497(10) . ?
Yb5 O44 2.512(9) . ?
Yb5 Fe8 3.347(2) . ?
Yb5 Fe9 3.364(2) . ?
Yb6 O16 2.206(8) . ?
Yb6 O15 2.216(8) . ?
Yb6 O80 2.246(9) . ?
Yb6 O81 2.274(9) . ?
Yb6 O48 2.359(8) . ?
Yb6 O51 2.390(8) . ?
Yb6 O50 2.444(9) . ?
Yb6 O53 2.523(9) . ?
Yb6 Fe11 3.3439(19) . ?
Yb6 Fe10 3.367(2) . ?
Fe7 O10 1.952(10) . ?
Fe7 O43 1.961(10) . ?
Fe7 O11 1.983(9) . ?
Fe7 O39 2.033(9) . ?
Fe7 O74 2.059(10) . ?
Fe7 N7 2.104(14) . ?
Fe8 O12 1.944(10) . ?
Fe8 O40 1.954(10) . ?
Fe8 O11 2.021(10) . ?
Fe8 O42 2.044(9) . ?
Fe8 O75 2.045(11) . ?
Fe8 N8 2.105(13) . ?
Fe9 O13 1.954(9) . ?
Fe9 O49 1.958(9) . ?
Fe9 O14 2.010(9) . ?
Fe9 O78 2.060(9) . ?
Fe9 O45 2.070(9) . ?
Fe9 N9 2.113(11) . ?
Fe10 O15 1.958(9) . ?
Fe10 O46 1.964(10) . ?
Fe10 O14 1.979(9) . ?
Fe10 O48 2.023(9) . ?
Fe10 O79 2.052(10) . ?
Fe10 N10 2.112(10) . ?
Fe11 O16 1.957(9) . ?
Fe11 O55 1.961(9) . ?
Fe11 O17 1.984(9) . ?
Fe11 O51 2.037(8) . ?
Fe11 O82 2.044(10) . ?
Fe11 N11 2.104(11) . ?
Fe12 O18 1.942(10) . ?
Fe12 O52 1.969(8) . ?
Fe12 O17 1.999(8) . ?
Fe12 O54 2.037(8) . ?
Fe12 O83 2.064(9) . ?
Fe12 N12 2.121(12) . ?
O10 C10 1.421(19) . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C10 H10G 0.9800 . ?
O11 C11 1.415(18) . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C11 H11G 0.9800 . ?
O12 C12 1.410(16) . ?
C12 H12F 0.9800 . ?
C12 H12G 0.9800 . ?
C12 H12H 0.9800 . ?
O13 C13 1.393(17) . ?
C13 H13I 0.9800 . ?
C13 H13J 0.9800 . ?
C13 H13K 0.9800 . ?
O14 C14A 1.394(15) . ?
O14 C14B 1.423(18) . ?
C14A H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C14B H14G 0.9800 . ?
C14B H14H 0.9800 . ?
O15 C15 1.391(16) . ?
C15 H15H 0.9800 . ?
C15 H15I 0.9800 . ?
C15 H15J 0.9800 . ?
O16 C16 1.432(16) . ?
C16 H16I 0.9800 . ?
C16 H16J 0.9800 . ?
C16 H16K 0.9800 . ?
O17 C17 1.35(2) . ?
C17 H17G 0.9800 . ?
C17 H17H 0.9800 . ?
C17 H17I 0.9800 . ?
O18 C18 1.444(16) . ?
C18 H18I 0.9800 . ?
C18 H18J 0.9800 . ?
C18 H18K 0.9800 . ?
O39 C69 1.338(16) . ?
C69 C74 1.41(2) . ?
C69 C70 1.423(19) . ?
C70 C71 1.35(2) . ?
C70 O41 1.386(18) . ?
C71 C72 1.38(2) . ?
C71 H71A 0.9500 . ?
C72 C73 1.40(2) . ?
C72 H72A 0.9500 . ?
C73 C74 1.39(2) . ?
C73 H73A 0.9500 . ?
C74 C75 1.47(2) . ?
C75 N7 1.273(19) . ?
C75 H75A 0.9500 . ?
N7 O40 1.377(14) . ?
O41 C76 1.449(16) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
O42 C77 1.327(16) . ?
C77 C82 1.39(2) . ?
C77 C78 1.41(2) . ?
C78 C79 1.39(2) . ?
C78 O44 1.392(17) . ?
C79 C80 1.41(2) . ?
C79 H79A 0.9500 . ?
C80 C81 1.33(2) . ?
C80 H80A 0.9500 . ?
C81 C82 1.41(2) . ?
C81 H81A 0.9500 . ?
C82 C83 1.48(2) . ?
C83 N8 1.263(19) . ?
C83 H83A 0.9500 . ?
N8 O43 1.384(15) . ?
O44 C84 1.423(16) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O45 C85 1.354(16) . ?
C85 C86 1.39(2) . ?
C85 C90 1.404(19) . ?
C86 C87 1.38(2) . ?
C86 O47 1.395(17) . ?
C87 C88 1.39(2) . ?
C87 H87A 0.9500 . ?
C88 C89 1.34(2) . ?
C88 H88A 0.9500 . ?
C89 C90 1.406(18) . ?
C89 H89A 0.9500 . ?
C90 C91 1.426(19) . ?
C91 N9 1.298(17) . ?
C91 H91A 0.9500 . ?
N9 O46 1.384(14) . ?
O47 C92 1.452(18) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O48 C93 1.362(15) . ?
C93 C98 1.336(18) . ?
C93 C94 1.382(19) . ?
C94 C95 1.363(19) . ?
C94 O50 1.397(16) . ?
C95 C96 1.424(19) . ?
C95 H95A 0.9500 . ?
C96 C97 1.36(2) . ?
C96 H96A 0.9500 . ?
C97 C98 1.419(17) . ?
C97 H97A 0.9500 . ?
C98 C99 1.495(19) . ?
C99 N10 1.281(16) . ?
C99 H99A 0.9500 . ?
N10 O49 1.393(13) . ?
O50 C100 1.455(16) . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C100 H10J 0.9800 . ?
O51 C101 1.333(14) . ?
C101 C106 1.406(18) . ?
C101 C102 1.418(17) . ?
C102 C103 1.337(19) . ?
C102 O53 1.392(15) . ?
C103 C104 1.42(2) . ?
C103 H10A 0.9500 . ?
C104 C105 1.38(2) . ?
C104 H10B 0.9500 . ?
C105 C106 1.40(2) . ?
C105 H10C 0.9500 . ?
C106 C107 1.451(18) . ?
C107 N11 1.266(16) . ?
C107 H10D 0.9500 . ?
N11 O52 1.369(13) . ?
O53 C108 1.436(16) . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C108 H10M 0.9800 . ?
O54 C109 1.338(15) . ?
C109 C114 1.40(2) . ?
C109 C110 1.419(18) . ?
C110 C111 1.34(2) . ?
C110 O56 1.388(18) . ?
C111 C112 1.41(2) . ?
C111 H11A 0.9500 . ?
C112 C113 1.36(2) . ?
C112 H11B 0.9500 . ?
C113 C114 1.390(19) . ?
C113 H11C 0.9500 . ?
C114 C115 1.458(19) . ?
C115 N12 1.296(16) . ?
C115 H11D 0.9500 . ?
N12 O55 1.381(13) . ?
O56 C116 1.425(18) . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C116 H11J 0.9800 . ?
O73 C163 1.23(2) . ?
O74 C163 1.28(2) . ?
C163 C164 1.59(2) . ?
C164 C165 1.3900 . ?
C164 C169 1.3900 . ?
C165 C166 1.3900 . ?
C165 H165 0.9500 . ?
C166 C167 1.3900 . ?
C166 H166 0.9500 . ?
C167 C168 1.3900 . ?
C167 H167 0.9500 . ?
C168 C169 1.3900 . ?
C168 H168 0.9500 . ?
C169 H169 0.9500 . ?
O75 C170 1.278(18) . ?
O76 C170 1.257(18) . ?
C170 C171 1.49(2) . ?
C171 C176 1.35(2) . ?
C171 C172 1.39(2) . ?
C172 C173 1.39(3) . ?
C172 H17A 0.9500 . ?
C173 C174 1.35(3) . ?
C173 H17B 0.9500 . ?
C174 C175 1.36(3) . ?
C174 H17C 0.9500 . ?
C175 C176 1.37(2) . ?
C175 H17D 0.9500 . ?
C176 H17E 0.9500 . ?
O77 C177 1.276(15) . ?
O78 C177 1.256(15) . ?
C177 C178 1.498(18) . ?
C178 C179 1.38(2) . ?
C178 C183 1.40(2) . ?
C179 C180 1.389(19) . ?
C179 H17F 0.9500 . ?
C180 C181 1.37(2) . ?
C180 H18A 0.9500 . ?
C181 C182 1.40(2) . ?
C181 H18B 0.9500 . ?
C182 C183 1.38(2) . ?
C182 H18C 0.9500 . ?
C183 H18D 0.9500 . ?
O79 C184 1.278(15) . ?
O80 C184 1.269(15) . ?
C184 C185 1.48(2) . ?
C185 C190 1.37(2) . ?
C185 C186 1.39(2) . ?
C186 C187 1.39(3) . ?
C186 H18E 0.9500 . ?
C187 C188 1.35(3) . ?
C187 H18F 0.9500 . ?
C188 C189 1.41(3) . ?
C188 H18G 0.9500 . ?
C189 C190 1.37(2) . ?
C189 H18H 0.9500 . ?
C190 H19A 0.9500 . ?
O81 C191 1.250(16) . ?
O82 C191 1.271(16) . ?
C191 C392 1.514(19) . ?
C191 C192 1.53(2) . ?
C192 C193 1.3900 . ?
C192 C197 1.3900 . ?
C193 C194 1.3900 . ?
C193 H193 0.9500 . ?
C194 C195 1.3900 . ?
C194 H194 0.9500 . ?
C195 C196 1.3900 . ?
C195 H195 0.9500 . ?
C196 C197 1.3900 . ?
C196 H196 0.9500 . ?
C197 H197 0.9500 . ?
C392 C393 1.3900 . ?
C392 C397 1.3900 . ?
C393 C394 1.3900 . ?
C393 H393 0.9500 . ?
C394 C395 1.3900 . ?
C394 H394 0.9500 . ?
C395 C396 1.3900 . ?
C395 H395 0.9500 . ?
C396 C397 1.3900 . ?
C396 H396 0.9500 . ?
C397 H397 0.9500 . ?
O83 C198 1.285(17) . ?
O84 C198 1.242(17) . ?
C198 C199 1.500(18) . ?
C199 C204 1.36(2) . ?
C199 C200 1.37(2) . ?
C200 C201 1.40(2) . ?
C200 H20A 0.9500 . ?
C201 C202 1.38(3) . ?
C201 H20B 0.9500 . ?
C202 C203 1.35(3) . ?
C202 H20C 0.9500 . ?
C203 C204 1.39(2) . ?
C203 H20D 0.9500 . ?
C204 H20E 0.9500 . ?
O501 C501 1.39(3) . ?
O501 H501 0.8400 . ?
C501 H50A 0.9800 . ?
C501 H50B 0.9800 . ?
C501 H50C 0.9800 . ?
O502 C502 1.436(19) . ?
O502 H502 0.8400 . ?
C502 H50D 0.9800 . ?
C502 H50E 0.9800 . ?
C502 H50F 0.9800 . ?
O503 C503 1.28(3) . ?
O503 H503 0.8400 . ?
C503 H50G 0.9800 . ?
C503 H50H 0.9800 . ?
C503 H50I 0.9800 . ?
O504 C504 1.46(3) . ?
O504 H504 0.8400 . ?
C504 H50J 0.9800 . ?
C504 H50K 0.9800 . ?
C504 H50L 0.9800 . ?
O505 C505 1.40(2) . ?
O505 H505 0.8400 . ?
C505 H50M 0.9800 . ?
C505 H50N 0.9800 . ?
C505 H50O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O9 106.9(3) . . ?
O1 Yb1 O61 88.0(3) . . ?
O9 Yb1 O61 151.6(3) . . ?
O1 Yb1 O72 150.3(3) . . ?
O9 Yb1 O72 85.5(3) . . ?
O61 Yb1 O72 93.3(3) . . ?
O1 Yb1 O36 83.9(3) . . ?
O9 Yb1 O36 68.9(3) . . ?
O61 Yb1 O36 138.2(3) . . ?
O72 Yb1 O36 75.5(3) . . ?
O1 Yb1 O21 67.8(3) . . ?
O9 Yb1 O21 87.4(3) . . ?
O61 Yb1 O21 75.7(3) . . ?
O72 Yb1 O21 141.0(3) . . ?
O36 Yb1 O21 136.0(3) . . ?
O1 Yb1 O23 131.9(3) . . ?
O9 Yb1 O23 77.5(3) . . ?
O61 Yb1 O23 74.6(3) . . ?
O72 Yb1 O23 76.5(3) . . ?
O36 Yb1 O23 137.3(3) . . ?
O21 Yb1 O23 64.5(3) . . ?
O1 Yb1 O38 77.4(3) . . ?
O9 Yb1 O38 133.0(3) . . ?
O61 Yb1 O38 73.2(3) . . ?
O72 Yb1 O38 74.7(3) . . ?
O36 Yb1 O38 65.1(3) . . ?
O21 Yb1 O38 133.5(3) . . ?
O23 Yb1 O38 134.9(3) . . ?
O1 Yb1 Fe6 105.5(2) . . ?
O9 Yb1 Fe6 33.6(2) . . ?
O61 Yb1 Fe6 163.1(2) . . ?
O72 Yb1 Fe6 69.9(2) . . ?
O36 Yb1 Fe6 37.2(2) . . ?
O21 Yb1 Fe6 118.49(19) . . ?
O23 Yb1 Fe6 102.4(2) . . ?
O38 Yb1 Fe6 99.4(2) . . ?
O1 Yb1 Fe1 33.4(2) . . ?
O9 Yb1 Fe1 108.6(2) . . ?
O61 Yb1 Fe1 70.8(2) . . ?
O72 Yb1 Fe1 164.1(2) . . ?
O36 Yb1 Fe1 116.0(2) . . ?
O21 Yb1 Fe1 36.96(18) . . ?
O23 Yb1 Fe1 98.8(2) . . ?
O38 Yb1 Fe1 99.5(2) . . ?
Fe6 Yb1 Fe1 125.96(5) . . ?
O3 Yb2 O4 111.0(3) . . ?
O3 Yb2 O64 85.1(3) . . ?
O4 Yb2 O64 149.6(3) . . ?
O3 Yb2 O65 148.7(3) . . ?
O4 Yb2 O65 83.4(3) . . ?
O64 Yb2 O65 95.9(3) . . ?
O3 Yb2 O27 82.9(3) . . ?
O4 Yb2 O27 68.7(3) . . ?
O64 Yb2 O27 140.8(3) . . ?
O65 Yb2 O27 76.7(3) . . ?
O3 Yb2 O24 68.6(3) . . ?
O4 Yb2 O24 85.8(3) . . ?
O64 Yb2 O24 76.1(3) . . ?
O65 Yb2 O24 142.0(3) . . ?
O27 Yb2 O24 131.8(3) . . ?
O3 Yb2 O26 132.4(3) . . ?
O4 Yb2 O26 77.0(3) . . ?
O64 Yb2 O26 73.3(3) . . ?
O65 Yb2 O26 76.8(3) . . ?
O27 Yb2 O26 138.5(3) . . ?
O24 Yb2 O26 65.3(3) . . ?
O3 Yb2 O29 77.7(3) . . ?
O4 Yb2 O29 131.2(3) . . ?
O64 Yb2 O29 76.2(3) . . ?
O65 Yb2 O29 72.3(3) . . ?
O27 Yb2 O29 64.9(3) . . ?
O24 Yb2 O29 137.7(3) . . ?
O26 Yb2 O29 133.5(3) . . ?
O3 Yb2 Fe3 107.0(2) . . ?
O4 Yb2 Fe3 33.9(2) . . ?
O64 Yb2 Fe3 165.0(2) . . ?
O65 Yb2 Fe3 69.1(2) . . ?
O27 Yb2 Fe3 36.9(2) . . ?
O24 Yb2 Fe3 116.2(2) . . ?
O26 Yb2 Fe3 103.1(2) . . ?
O29 Yb2 Fe3 97.3(2) . . ?
O3 Yb2 Fe2 33.5(2) . . ?
O4 Yb2 Fe2 109.1(2) . . ?
O64 Yb2 Fe2 69.8(2) . . ?
O65 Yb2 Fe2 165.7(3) . . ?
O27 Yb2 Fe2 113.8(2) . . ?
O24 Yb2 Fe2 37.22(19) . . ?
O26 Yb2 Fe2 98.90(18) . . ?
O29 Yb2 Fe2 102.5(2) . . ?
Fe3 Yb2 Fe2 125.20(5) . . ?
O6 Yb3 O7 102.6(4) . . ?
O6 Yb3 O69 154.0(4) . . ?
O7 Yb3 O69 85.5(4) . . ?
O6 Yb3 O68 90.2(4) . . ?
O7 Yb3 O68 152.5(4) . . ?
O69 Yb3 O68 93.5(4) . . ?
O6 Yb3 O33 84.2(3) . . ?
O7 Yb3 O33 67.7(3) . . ?
O69 Yb3 O33 76.1(3) . . ?
O68 Yb3 O33 138.7(4) . . ?
O6 Yb3 O30 67.8(3) . . ?
O7 Yb3 O30 87.5(3) . . ?
O69 Yb3 O30 137.9(4) . . ?
O68 Yb3 O30 74.8(4) . . ?
O33 Yb3 O30 137.6(3) . . ?
O6 Yb3 O35 79.0(4) . . ?
O7 Yb3 O35 132.0(3) . . ?
O69 Yb3 O35 77.4(4) . . ?
O68 Yb3 O35 74.0(4) . . ?
O33 Yb3 O35 64.7(3) . . ?
O30 Yb3 O35 133.7(3) . . ?
O6 Yb3 O32 131.9(3) . . ?
O7 Yb3 O32 76.5(4) . . ?
O69 Yb3 O32 73.9(4) . . ?
O68 Yb3 O32 76.9(4) . . ?
O33 Yb3 O32 134.4(3) . . ?
O30 Yb3 O32 64.1(3) . . ?
O35 Yb3 O32 137.2(4) . . ?
O6 Yb3 Fe4 33.7(3) . . ?
O7 Yb3 Fe4 107.0(3) . . ?
O69 Yb3 Fe4 164.3(3) . . ?
O68 Yb3 Fe4 71.0(3) . . ?
O33 Yb3 Fe4 117.0(2) . . ?
O30 Yb3 Fe4 37.0(2) . . ?
O35 Yb3 Fe4 99.9(3) . . ?
O32 Yb3 Fe4 99.5(2) . . ?
O6 Yb3 Fe5 103.4(3) . . ?
O7 Yb3 Fe5 33.3(2) . . ?
O69 Yb3 Fe5 70.0(3) . . ?
O68 Yb3 Fe5 163.3(3) . . ?
O33 Yb3 Fe5 36.6(2) . . ?
O30 Yb3 Fe5 119.0(2) . . ?
O35 Yb3 Fe5 98.9(2) . . ?
O32 Yb3 Fe5 100.2(3) . . ?
Fe4 Yb3 Fe5 125.51(5) . . ?
O1 Fe1 O25 102.2(3) . . ?
O1 Fe1 O2 92.9(3) . . ?
O25 Fe1 O2 87.2(3) . . ?
O1 Fe1 O21 80.7(3) . . ?
O25 Fe1 O21 168.9(3) . . ?
O2 Fe1 O21 103.5(3) . . ?
O1 Fe1 O62 98.3(3) . . ?
O25 Fe1 O62 83.8(3) . . ?
O2 Fe1 O62 166.9(3) . . ?
O21 Fe1 O62 85.1(3) . . ?
O1 Fe1 N1 160.7(4) . . ?
O25 Fe1 N1 94.7(4) . . ?
O2 Fe1 N1 78.6(4) . . ?
O21 Fe1 N1 84.5(4) . . ?
O62 Fe1 N1 92.7(4) . . ?
O1 Fe1 Yb1 39.0(2) . . ?
O25 Fe1 Yb1 133.6(3) . . ?
O2 Fe1 Yb1 112.8(2) . . ?
O21 Fe1 Yb1 44.9(2) . . ?
O62 Fe1 Yb1 80.3(2) . . ?
N1 Fe1 Yb1 129.2(3) . . ?
O3 Fe2 O22 102.8(4) . . ?
O3 Fe2 O2 93.7(3) . . ?
O22 Fe2 O2 87.6(3) . . ?
O3 Fe2 O24 79.5(3) . . ?
O22 Fe2 O24 168.1(4) . . ?
O2 Fe2 O24 103.9(3) . . ?
O3 Fe2 O63 97.1(4) . . ?
O22 Fe2 O63 83.1(4) . . ?
O2 Fe2 O63 167.1(3) . . ?
O24 Fe2 O63 85.0(3) . . ?
O3 Fe2 N2 159.8(4) . . ?
O22 Fe2 N2 95.2(4) . . ?
O2 Fe2 N2 77.8(3) . . ?
O24 Fe2 N2 84.7(3) . . ?
O63 Fe2 N2 94.0(4) . . ?
O3 Fe2 Yb2 38.6(2) . . ?
O22 Fe2 Yb2 134.4(3) . . ?
O2 Fe2 Yb2 112.2(2) . . ?
O24 Fe2 Yb2 43.5(2) . . ?
O63 Fe2 Yb2 80.7(2) . . ?
N2 Fe2 Yb2 128.1(3) . . ?
O4 Fe3 O31 104.9(4) . . ?
O4 Fe3 O5 91.0(3) . . ?
O31 Fe3 O5 88.2(4) . . ?
O4 Fe3 O27 80.0(3) . . ?
O31 Fe3 O27 166.0(4) . . ?
O5 Fe3 O27 105.0(4) . . ?
O4 Fe3 O66 97.5(4) . . ?
O31 Fe3 O66 81.8(4) . . ?
O5 Fe3 O66 168.2(4) . . ?
O27 Fe3 O66 84.6(4) . . ?
O4 Fe3 N3 157.9(4) . . ?
O31 Fe3 N3 93.8(5) . . ?
O5 Fe3 N3 77.8(4) . . ?
O27 Fe3 N3 84.6(5) . . ?
O66 Fe3 N3 96.7(4) . . ?
O4 Fe3 Yb2 39.0(2) . . ?
O31 Fe3 Yb2 136.0(3) . . ?
O5 Fe3 Yb2 110.9(3) . . ?
O27 Fe3 Yb2 43.6(3) . . ?
O66 Fe3 Yb2 80.8(3) . . ?
N3 Fe3 Yb2 128.2(4) . . ?
O6 Fe4 O28 101.8(5) . . ?
O6 Fe4 O5 94.2(4) . . ?
O28 Fe4 O5 88.4(4) . . ?
O6 Fe4 O30 80.7(4) . . ?
O28 Fe4 O30 168.9(4) . . ?
O5 Fe4 O30 102.3(4) . . ?
O6 Fe4 O67 98.4(4) . . ?
O28 Fe4 O67 82.8(5) . . ?
O5 Fe4 O67 165.9(4) . . ?
O30 Fe4 O67 86.1(4) . . ?
O6 Fe4 N4 161.7(4) . . ?
O28 Fe4 N4 95.0(5) . . ?
O5 Fe4 N4 78.7(4) . . ?
O30 Fe4 N4 84.3(4) . . ?
O67 Fe4 N4 91.0(4) . . ?
O6 Fe4 Yb3 39.0(3) . . ?
O28 Fe4 Yb3 132.5(3) . . ?
O5 Fe4 Yb3 114.0(3) . . ?
O30 Fe4 Yb3 45.4(2) . . ?
O67 Fe4 Yb3 80.0(3) . . ?
N4 Fe4 Yb3 129.2(3) . . ?
O7 Fe5 O37 104.9(4) . . ?
O7 Fe5 O8 92.5(4) . . ?
O37 Fe5 O8 88.4(4) . . ?
O7 Fe5 O33 79.9(4) . . ?
O37 Fe5 O33 166.2(4) . . ?
O8 Fe5 O33 104.5(4) . . ?
O7 Fe5 O70 96.7(4) . . ?
O37 Fe5 O70 81.3(4) . . ?
O8 Fe5 O70 167.7(4) . . ?
O33 Fe5 O70 85.2(4) . . ?
O7 Fe5 N5 159.2(5) . . ?
O37 Fe5 N5 93.7(4) . . ?
O8 Fe5 N5 78.6(4) . . ?
O33 Fe5 N5 84.2(4) . . ?
O70 Fe5 N5 95.1(4) . . ?
O7 Fe5 Yb3 38.5(3) . . ?
O37 Fe5 Yb3 135.3(3) . . ?
O8 Fe5 Yb3 111.9(3) . . ?
O33 Fe5 Yb3 44.2(3) . . ?
O70 Fe5 Yb3 80.3(3) . . ?
N5 Fe5 Yb3 128.2(3) . . ?
O34 Fe6 O9 104.8(4) . . ?
O34 Fe6 O8 87.8(4) . . ?
O9 Fe6 O8 91.9(4) . . ?
O34 Fe6 O36 166.5(4) . . ?
O9 Fe6 O36 80.8(4) . . ?
O8 Fe6 O36 104.4(4) . . ?
O34 Fe6 O71 82.4(3) . . ?
O9 Fe6 O71 97.1(3) . . ?
O8 Fe6 O71 168.1(4) . . ?
O36 Fe6 O71 84.8(3) . . ?
O34 Fe6 N6 94.7(4) . . ?
O9 Fe6 N6 157.6(4) . . ?
O8 Fe6 N6 77.7(4) . . ?
O36 Fe6 N6 82.6(4) . . ?
O71 Fe6 N6 96.3(4) . . ?
O34 Fe6 Yb1 136.4(3) . . ?
O9 Fe6 Yb1 39.2(2) . . ?
O8 Fe6 Yb1 111.2(3) . . ?
O36 Fe6 Yb1 44.2(3) . . ?
O71 Fe6 Yb1 80.6(2) . . ?
N6 Fe6 Yb1 126.8(3) . . ?
C1 O1 Fe1 120.3(8) . . ?
C1 O1 Yb1 131.9(8) . . ?
Fe1 O1 Yb1 107.6(3) . . ?
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 . . ?
C2B O2 Fe1 126.4(17) . . ?
C2A O2 Fe1 119.5(13) . . ?
C2B O2 Fe2 123.3(17) . . ?
C2A O2 Fe2 124.4(13) . . ?
Fe1 O2 Fe2 109.9(4) . . ?
O2 C2A H2A1 109.5 . . ?
O2 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
O2 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
O2 C2B H2B1 109.5 . . ?
O2 C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
O2 C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C3 O3 Fe2 119.2(8) . . ?
C3 O3 Yb2 132.1(8) . . ?
Fe2 O3 Yb2 107.9(4) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 O4 Fe3 118.7(8) . . ?
C4 O4 Yb2 132.5(8) . . ?
Fe3 O4 Yb2 107.2(3) . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5A O5 Fe4 121.6(11) . . ?
C5B O5 Fe4 125(4) . . ?
C5A O5 Fe3 126.8(11) . . ?
C5B O5 Fe3 117(4) . . ?
Fe4 O5 Fe3 110.1(4) . . ?
O5 C5A H5A1 109.5 . . ?
O5 C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
O5 C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
O5 C5B H5B1 109.5 . . ?
O5 C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
O5 C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C6 O6 Fe4 120.0(10) . . ?
C6 O6 Yb3 132.4(10) . . ?
Fe4 O6 Yb3 107.3(5) . . ?
O6 C6 H6A 109.5 . . ?
O6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 O7 Fe5 119.7(9) . . ?
C7 O7 Yb3 132.1(9) . . ?
Fe5 O7 Yb3 108.2(4) . . ?
O7 C7 H7A 109.5 . . ?
O7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O7 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8A O8 Fe5 124.3(14) . . ?
C8B O8 Fe5 119.3(19) . . ?
C8A O8 Fe6 125.0(14) . . ?
C8B O8 Fe6 120.9(19) . . ?
Fe5 O8 Fe6 110.2(4) . . ?
O8 C8A H8A1 109.5 . . ?
O8 C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
O8 C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
O8 C8B H8B1 109.5 . . ?
O8 C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
O8 C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C9 O9 Fe6 118.9(8) . . ?
C9 O9 Yb1 132.8(8) . . ?
Fe6 O9 Yb1 107.2(4) . . ?
O9 C9 H9A 109.5 . . ?
O9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O9 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C21 O21 Fe1 123.8(8) . . ?
C21 O21 Yb1 121.1(7) . . ?
Fe1 O21 Yb1 98.1(3) . . ?
O21 C21 C26 124.0(11) . . ?
O21 C21 C22 117.6(12) . . ?
C26 C21 C22 118.4(13) . . ?
C23 C22 O23 124.3(13) . . ?
C23 C22 C21 120.9(15) . . ?
O23 C22 C21 114.7(12) . . ?
C22 C23 C24 121.1(15) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C25 C24 C23 117.2(15) . . ?
C25 C24 H24A 121.4 . . ?
C23 C24 H24A 121.4 . . ?
C26 C25 C24 123.0(16) . . ?
C26 C25 H25A 118.5 . . ?
C24 C25 H25A 118.5 . . ?
C25 C26 C21 119.4(13) . . ?
C25 C26 C27 117.3(13) . . ?
C21 C26 C27 123.3(12) . . ?
N1 C27 C26 123.5(12) . . ?
N1 C27 H27A 118.3 . . ?
C26 C27 H27A 118.3 . . ?
C27 N1 O22 117.3(10) . . ?
C27 N1 Fe1 128.0(9) . . ?
O22 N1 Fe1 114.7(7) . . ?
N1 O22 Fe2 116.0(7) . . ?
C22 O23 C28 116.1(11) . . ?
C22 O23 Yb1 117.6(8) . . ?
C28 O23 Yb1 125.3(8) . . ?
O23 C28 H28A 109.5 . . ?
O23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 O24 Fe2 123.5(8) . . ?
C29 O24 Yb2 123.4(7) . . ?
Fe2 O24 Yb2 99.3(3) . . ?
O24 C29 C34 124.8(11) . . ?
O24 C29 C30 118.6(11) . . ?
C34 C29 C30 116.5(11) . . ?
C31 C30 O26 124.2(11) . . ?
C31 C30 C29 122.2(12) . . ?
O26 C30 C29 113.6(11) . . ?
C30 C31 C32 120.5(12) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C33 C32 C31 119.6(12) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C32 C33 C34 120.3(12) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C33 C34 C29 120.6(12) . . ?
C33 C34 C35 116.5(11) . . ?
C29 C34 C35 122.8(11) . . ?
N2 C35 C34 122.8(11) . . ?
N2 C35 H35A 118.6 . . ?
C34 C35 H35A 118.6 . . ?
C35 N2 O25 116.4(9) . . ?
C35 N2 Fe2 129.2(8) . . ?
O25 N2 Fe2 114.1(7) . . ?
N2 O25 Fe1 115.7(6) . . ?
C30 O26 C36 113.9(10) . . ?
C30 O26 Yb2 117.4(7) . . ?
C36 O26 Yb2 127.9(7) . . ?
O26 C36 H36A 109.5 . . ?
O26 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O26 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 O27 Fe3 123.1(9) . . ?
C37 O27 Yb2 125.4(9) . . ?
Fe3 O27 Yb2 99.5(3) . . ?
O27 C37 C42 126.2(15) . . ?
O27 C37 C38 116.6(13) . . ?
C42 C37 C38 117.2(13) . . ?
C39 C38 O29 122.9(16) . . ?
C39 C38 C37 121.9(15) . . ?
O29 C38 C37 115.2(12) . . ?
C40 C39 C38 119.3(18) . . ?
C40 C39 H39A 120.4 . . ?
C38 C39 H39A 120.4 . . ?
C41 C40 C39 120.4(16) . . ?
C41 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
C40 C41 C42 120.7(16) . . ?
C40 C41 H41A 119.6 . . ?
C42 C41 H41A 119.6 . . ?
C37 C42 C41 120.4(17) . . ?
C37 C42 C43 121.5(14) . . ?
C41 C42 C43 117.9(15) . . ?
N3 C43 C42 122.2(14) . . ?
N3 C43 H43A 118.9 . . ?
C42 C43 H43A 118.9 . . ?
C43 N3 O28 114.6(12) . . ?
C43 N3 Fe3 130.4(12) . . ?
O28 N3 Fe3 114.8(9) . . ?
N3 O28 Fe4 114.8(7) . . ?
C38 O29 C44B 116(2) . . ?
C38 O29 C44A 113.6(15) . . ?
C38 O29 Yb2 117.4(9) . . ?
C44B O29 Yb2 126.3(19) . . ?
C44A O29 Yb2 122.1(13) . . ?
O29 C44A H44A 109.5 . . ?
O29 C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
O29 C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
O29 C44B H44D 109.5 . . ?
O29 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
O29 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C45 O30 Fe4 124.7(9) . . ?
C45 O30 Yb3 119.9(8) . . ?
Fe4 O30 Yb3 97.5(3) . . ?
O30 C45 C46 118.7(12) . . ?
O30 C45 C50 124.0(13) . . ?
C46 C45 C50 117.3(13) . . ?
C47 C46 O32 123.8(16) . . ?
C47 C46 C45 123.5(15) . . ?
O32 C46 C45 112.7(13) . . ?
C46 C47 C48 117.4(18) . . ?
C46 C47 H47A 121.3 . . ?
C48 C47 H47A 121.3 . . ?
C49 C48 C47 120.5(17) . . ?
C49 C48 H48A 119.8 . . ?
C47 C48 H48A 119.8 . . ?
C48 C49 C50 123.2(15) . . ?
C48 C49 H49A 118.4 . . ?
C50 C49 H49A 118.4 . . ?
C49 C50 C51 119.6(14) . . ?
C49 C50 C45 118.0(14) . . ?
C51 C50 C45 122.4(13) . . ?
N4 C51 C50 124.6(15) . . ?
N4 C51 H51A 117.7 . . ?
C50 C51 H51A 117.7 . . ?
C51 N4 O31 118.5(12) . . ?
C51 N4 Fe4 127.7(11) . . ?
O31 N4 Fe4 113.8(8) . . ?
N4 O31 Fe3 115.3(7) . . ?
C46 O32 C52 115.0(13) . . ?
C46 O32 Yb3 116.8(10) . . ?
C52 O32 Yb3 128.1(9) . . ?
O32 C52 H52A 109.5 . . ?
O32 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O32 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 O33 Fe5 122.0(9) . . ?
C53 O33 Yb3 122.9(8) . . ?
Fe5 O33 Yb3 99.2(4) . . ?
C58 C53 O33 128.5(14) . . ?
C58 C53 C54 117.4(14) . . ?
O33 C53 C54 114.0(13) . . ?
O35 C54 C55 123.2(15) . . ?
O35 C54 C53 116.5(13) . . ?
C55 C54 C53 120.3(16) . . ?
C54 C55 C56 117.9(16) . . ?
C54 C55 H55A 121.1 . . ?
C56 C55 H55A 121.1 . . ?
C57 C56 C55 120.7(16) . . ?
C57 C56 H56A 119.6 . . ?
C55 C56 H56A 119.6 . . ?
C56 C57 C58 116.8(16) . . ?
C56 C57 H57A 121.6 . . ?
C58 C57 H57A 121.6 . . ?
C53 C58 C57 126.8(15) . . ?
C53 C58 C59 124.4(13) . . ?
C57 C58 C59 108.8(13) . . ?
N5 C59 C58 119.8(13) . . ?
N5 C59 H59A 120.1 . . ?
C58 C59 H59A 120.1 . . ?
C59 N5 O34 118.0(11) . . ?
C59 N5 Fe5 127.8(10) . . ?
O34 N5 Fe5 114.1(8) . . ?
N5 O34 Fe6 116.8(7) . . ?
C54 O35 C60A 116(2) . . ?
C54 O35 C60B 111.9(17) . . ?
C54 O35 Yb3 117.1(9) . . ?
C60A O35 Yb3 125(2) . . ?
C60B O35 Yb3 127.4(14) . . ?
O35 C60A H60A 109.5 . . ?
O35 C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
O35 C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
O35 C60B H60D 109.5 . . ?
O35 C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
O35 C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C61 O36 Fe6 125.4(8) . . ?
C61 O36 Yb1 122.7(8) . . ?
Fe6 O36 Yb1 98.6(3) . . ?
O36 C61 C66 123.7(12) . . ?
O36 C61 C62 116.7(12) . . ?
C66 C61 C62 119.6(13) . . ?
O38 C62 C63 121.8(12) . . ?
O38 C62 C61 117.2(12) . . ?
C63 C62 C61 121.0(13) . . ?
C62 C63 C64 119.4(13) . . ?
C62 C63 H63A 120.3 . . ?
C64 C63 H63A 120.3 . . ?
C65 C64 C63 119.0(14) . . ?
C65 C64 H64A 120.5 . . ?
C63 C64 H64A 120.5 . . ?
C64 C65 C66 122.7(15) . . ?
C64 C65 H65A 118.6 . . ?
C66 C65 H65A 118.6 . . ?
C61 C66 C65 118.3(13) . . ?
C61 C66 C67 123.6(12) . . ?
C65 C66 C67 118.1(13) . . ?
N6 C67 C66 123.4(12) . . ?
N6 C67 H67A 118.3 . . ?
C66 C67 H67A 118.3 . . ?
C67 N6 O37 115.0(11) . . ?
C67 N6 Fe6 128.7(9) . . ?
O37 N6 Fe6 116.3(8) . . ?
N6 O37 Fe5 114.0(8) . . ?
C62 O38 C68A 115.5(14) . . ?
C62 O38 C68B 108(4) . . ?
C62 O38 Yb1 116.1(8) . . ?
C68A O38 Yb1 124.9(12) . . ?
C68B O38 Yb1 120(4) . . ?
O38 C68A H68A 109.5 . . ?
O38 C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
O38 C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
O38 C68B H68D 109.5 . . ?
O38 C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
O38 C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C121 O61 Yb1 134.6(8) . . ?
C121 O62 Fe1 127.1(9) . . ?
O61 C121 O62 126.2(12) . . ?
O61 C121 C122 117.2(12) . . ?
O62 C121 C122 116.5(13) . . ?
O61 C121 C322 110.8(18) . . ?
O62 C121 C322 119.6(19) . . ?
C123 C122 C127 120.0 . . ?
C123 C122 C121 118.5(11) . . ?
C127 C122 C121 121.1(11) . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 C127 120.0 . . ?
C125 C126 H126 120.0 . . ?
C127 C126 H126 120.0 . . ?
C126 C127 C122 120.0 . . ?
C126 C127 H127 120.0 . . ?
C122 C127 H127 120.0 . . ?
C323 C322 C327 120.0 . . ?
C323 C322 C121 121(3) . . ?
C327 C322 C121 119(3) . . ?
C324 C323 C322 120.0 . . ?
C324 C323 H323 120.0 . . ?
C322 C323 H323 120.0 . . ?
C323 C324 C325 120.0 . . ?
C323 C324 H324 120.0 . . ?
C325 C324 H324 120.0 . . ?
C324 C325 C326 120.0 . . ?
C324 C325 H325 120.0 . . ?
C326 C325 H325 120.0 . . ?
C327 C326 C325 120.0 . . ?
C327 C326 H326 120.0 . . ?
C325 C326 H326 120.0 . . ?
C326 C327 C322 120.0 . . ?
C326 C327 H327 120.0 . . ?
C322 C327 H327 120.0 . . ?
C128 O63 Fe2 127.8(9) . . ?
C128 O64 Yb2 135.2(8) . . ?
O64 C128 O63 124.3(13) . . ?
O64 C128 C329 113.8(15) . . ?
O63 C128 C329 117.3(15) . . ?
O64 C128 C129 118.3(12) . . ?
O63 C128 C129 117.1(12) . . ?
C130 C129 C134 120.0 . . ?
C130 C129 C128 120.0(10) . . ?
C134 C129 C128 119.9(10) . . ?
C131 C130 C129 120.0 . . ?
C131 C130 H130 120.0 . . ?
C129 C130 H130 120.0 . . ?
C130 C131 C132 120.0 . . ?
C130 C131 H131 120.0 . . ?
C132 C131 H131 120.0 . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H132 120.0 . . ?
C133 C132 H132 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C133 C134 C129 120.0 . . ?
C133 C134 H134 120.0 . . ?
C129 C134 H134 120.0 . . ?
C330 C329 C334 120.0 . . ?
C330 C329 C128 123.4(18) . . ?
C334 C329 C128 115.1(18) . . ?
C331 C330 C329 120.0 . . ?
C331 C330 H330 120.0 . . ?
C329 C330 H330 120.0 . . ?
C330 C331 C332 120.0 . . ?
C330 C331 H331 120.0 . . ?
C332 C331 H331 120.0 . . ?
C333 C332 C331 120.0 . . ?
C333 C332 H332 120.0 . . ?
C331 C332 H332 120.0 . . ?
C332 C333 C334 120.0 . . ?
C332 C333 H333 120.0 . . ?
C334 C333 H333 120.0 . . ?
C333 C334 C329 120.0 . . ?
C333 C334 H334 120.0 . . ?
C329 C334 H334 120.0 . . ?
C135 O65 Yb2 136.7(10) . . ?
C135 O66 Fe3 128.2(8) . . ?
O65 C135 O66 124.4(13) . . ?
O65 C135 C136 118.5(15) . . ?
O66 C135 C136 116.9(12) . . ?
C141 C136 C137 119.8(13) . . ?
C141 C136 C135 121.5(14) . . ?
C137 C136 C135 118.7(13) . . ?
C136 C137 C138 120.0(16) . . ?
C136 C137 H13F 120.0 . . ?
C138 C137 H13F 120.0 . . ?
C139 C138 C137 119.0(19) . . ?
C139 C138 H13G 120.5 . . ?
C137 C138 H13G 120.5 . . ?
C138 C139 C140 121.0(16) . . ?
C138 C139 H13H 119.5 . . ?
C140 C139 H13H 119.5 . . ?
C141 C140 C139 119.1(18) . . ?
C141 C140 H14A 120.5 . . ?
C139 C140 H14A 120.5 . . ?
C136 C141 C140 121.1(18) . . ?
C136 C141 H14B 119.5 . . ?
C140 C141 H14B 119.5 . . ?
C142 O67 Fe4 129.7(10) . . ?
C142 O68 Yb3 133.5(11) . . ?
O68 C142 O67 124.9(14) . . ?
O68 C142 C143 110.6(17) . . ?
O67 C142 C143 123.9(16) . . ?
O68 C142 C343 125.6(19) . . ?
O67 C142 C343 103.9(19) . . ?
C144 C143 C148 120.0 . . ?
C144 C143 C142 117.9(14) . . ?
C148 C143 C142 121.7(13) . . ?
C145 C144 C143 120.0 . . ?
C145 C144 H144 120.0 . . ?
C143 C144 H144 120.0 . . ?
C144 C145 C146 120.0 . . ?
C144 C145 H145 120.0 . . ?
C146 C145 H145 120.0 . . ?
C147 C146 C145 120.0 . . ?
C147 C146 H146 120.0 . . ?
C145 C146 H146 120.0 . . ?
C146 C147 C148 120.0 . . ?
C146 C147 H147 120.0 . . ?
C148 C147 H147 120.0 . . ?
C147 C148 C143 120.0 . . ?
C147 C148 H148 120.0 . . ?
C143 C148 H148 120.0 . . ?
C344 C343 C348 120.0 . . ?
C344 C343 C142 118(2) . . ?
C348 C343 C142 120(2) . . ?
C343 C344 C345 120.0 . . ?
C343 C344 H344 120.0 . . ?
C345 C344 H344 120.0 . . ?
C346 C345 C344 120.0 . . ?
C346 C345 H345 120.0 . . ?
C344 C345 H345 120.0 . . ?
C345 C346 C347 120.0 . . ?
C345 C346 H346 120.0 . . ?
C347 C346 H346 120.0 . . ?
C348 C347 C346 120.0 . . ?
C348 C347 H347 120.0 . . ?
C346 C347 H347 120.0 . . ?
C347 C348 C343 120.0 . . ?
C347 C348 H348 120.0 . . ?
C343 C348 H348 120.0 . . ?
C149 O69 Yb3 135.3(10) . . ?
C149 O70 Fe5 128.5(10) . . ?
O70 C149 O69 125.1(14) . . ?
O70 C149 C150 118.4(15) . . ?
O69 C149 C150 116.3(14) . . ?
C155 C150 C151 117.7(18) . . ?
C155 C150 C149 120.5(16) . . ?
C151 C150 C149 121.8(17) . . ?
C150 C151 C152 123(2) . . ?
C150 C151 H15A 118.6 . . ?
C152 C151 H15A 118.6 . . ?
C153 C152 C151 119(2) . . ?
C153 C152 H15B 120.6 . . ?
C151 C152 H15B 120.6 . . ?
C152 C153 C154 121(2) . . ?
C152 C153 H15C 119.4 . . ?
C154 C153 H15C 119.4 . . ?
C153 C154 C155 119(2) . . ?
C153 C154 H15D 120.7 . . ?
C155 C154 H15D 120.7 . . ?
C150 C155 C154 120.9(19) . . ?
C150 C155 H15E 119.5 . . ?
C154 C155 H15E 119.5 . . ?
C156 O71 Fe6 127.9(8) . . ?
C156 O72 Yb1 136.0(8) . . ?
O72 C156 O71 125.5(11) . . ?
O72 C156 C157 117.8(12) . . ?
O71 C156 C157 116.7(11) . . ?
C158 C157 C162 120.6(12) . . ?
C158 C157 C156 121.2(13) . . ?
C162 C157 C156 118.2(13) . . ?
C157 C158 C159 119.8(15) . . ?
C157 C158 H15F 120.1 . . ?
C159 C158 H15F 120.1 . . ?
C160 C159 C158 118.2(16) . . ?
C160 C159 H15G 120.9 . . ?
C158 C159 H15G 120.9 . . ?
C161 C160 C159 121.3(15) . . ?
C161 C160 H16A 119.4 . . ?
C159 C160 H16A 119.4 . . ?
C162 C161 C160 119.3(17) . . ?
C162 C161 H16B 120.3 . . ?
C160 C161 H16B 120.3 . . ?
C161 C162 C157 120.6(16) . . ?
C161 C162 H16C 119.7 . . ?
C157 C162 H16C 119.7 . . ?
O18 Yb4 O10 110.3(3) . . ?
O18 Yb4 O73 150.5(3) . . ?
O10 Yb4 O73 84.6(4) . . ?
O18 Yb4 O84 83.4(3) . . ?
O10 Yb4 O84 148.5(3) . . ?
O73 Yb4 O84 97.0(4) . . ?
O18 Yb4 O54 68.3(3) . . ?
O10 Yb4 O54 81.8(3) . . ?
O73 Yb4 O54 140.7(3) . . ?
O84 Yb4 O54 77.2(3) . . ?
O18 Yb4 O39 85.3(3) . . ?
O10 Yb4 O39 68.8(3) . . ?
O73 Yb4 O39 76.4(3) . . ?
O84 Yb4 O39 142.3(3) . . ?
O54 Yb4 O39 130.5(3) . . ?
O18 Yb4 O56 131.1(3) . . ?
O10 Yb4 O56 78.0(3) . . ?
O73 Yb4 O56 75.8(3) . . ?
O84 Yb4 O56 72.0(3) . . ?
O54 Yb4 O56 65.4(3) . . ?
O39 Yb4 O56 138.1(3) . . ?
O18 Yb4 O41 77.1(3) . . ?
O10 Yb4 O41 132.7(4) . . ?
O73 Yb4 O41 74.2(3) . . ?
O84 Yb4 O41 77.0(3) . . ?
O54 Yb4 O41 138.7(3) . . ?
O39 Yb4 O41 65.3(3) . . ?
O56 Yb4 O41 133.3(3) . . ?
O18 Yb4 Fe12 33.6(2) . . ?
O10 Yb4 Fe12 106.0(2) . . ?
O73 Yb4 Fe12 166.4(3) . . ?
O84 Yb4 Fe12 69.4(3) . . ?
O54 Yb4 Fe12 36.9(2) . . ?
O39 Yb4 Fe12 115.2(2) . . ?
O56 Yb4 Fe12 97.6(2) . . ?
O41 Yb4 Fe12 103.3(2) . . ?
O18 Yb4 Fe7 107.9(2) . . ?
O10 Yb4 Fe7 33.9(3) . . ?
O73 Yb4 Fe7 70.0(3) . . ?
O84 Yb4 Fe7 167.0(3) . . ?
O54 Yb4 Fe7 112.5(2) . . ?
O39 Yb4 Fe7 36.8(2) . . ?
O56 Yb4 Fe7 103.5(2) . . ?
O41 Yb4 Fe7 98.8(2) . . ?
Fe12 Yb4 Fe7 123.54(5) . . ?
O12 Yb5 O13 105.3(3) . . ?
O12 Yb5 O77 150.3(3) . . ?
O13 Yb5 O77 85.8(3) . . ?
O12 Yb5 O76 89.2(4) . . ?
O13 Yb5 O76 151.6(3) . . ?
O77 Yb5 O76 93.5(3) . . ?
O12 Yb5 O45 82.8(3) . . ?
O13 Yb5 O45 68.6(3) . . ?
O77 Yb5 O45 75.8(3) . . ?
O76 Yb5 O45 138.6(3) . . ?
O12 Yb5 O42 68.0(3) . . ?
O13 Yb5 O42 87.1(3) . . ?
O77 Yb5 O42 141.1(3) . . ?
O76 Yb5 O42 75.6(3) . . ?
O45 Yb5 O42 135.6(3) . . ?
O12 Yb5 O47 75.6(3) . . ?
O13 Yb5 O47 133.5(3) . . ?
O77 Yb5 O47 77.0(3) . . ?
O76 Yb5 O47 73.3(3) . . ?
O45 Yb5 O47 65.4(3) . . ?
O42 Yb5 O47 131.7(3) . . ?
O12 Yb5 O44 132.5(3) . . ?
O13 Yb5 O44 77.2(3) . . ?
O77 Yb5 O44 76.3(3) . . ?
O76 Yb5 O44 75.1(3) . . ?
O45 Yb5 O44 136.9(3) . . ?
O42 Yb5 O44 64.8(3) . . ?
O47 Yb5 O44 136.7(3) . . ?
O12 Yb5 Fe8 33.6(2) . . ?
O13 Yb5 Fe8 108.2(2) . . ?
O77 Yb5 Fe8 164.4(2) . . ?
O76 Yb5 Fe8 70.9(3) . . ?
O45 Yb5 Fe8 115.3(2) . . ?
O42 Yb5 Fe8 37.2(2) . . ?
O47 Yb5 Fe8 97.2(2) . . ?
O44 Yb5 Fe8 99.5(2) . . ?
O12 Yb5 Fe9 104.6(2) . . ?
O13 Yb5 Fe9 33.6(2) . . ?
O77 Yb5 Fe9 69.6(2) . . ?
O76 Yb5 Fe9 163.0(3) . . ?
O45 Yb5 Fe9 37.4(2) . . ?
O42 Yb5 Fe9 118.5(2) . . ?
O47 Yb5 Fe9 100.2(2) . . ?
O44 Yb5 Fe9 101.6(2) . . ?
Fe8 Yb5 Fe9 125.99(5) . . ?
O16 Yb6 O15 101.2(3) . . ?
O16 Yb6 O80 153.2(3) . . ?
O15 Yb6 O80 85.3(3) . . ?
O16 Yb6 O81 91.3(3) . . ?
O15 Yb6 O81 151.8(3) . . ?
O80 Yb6 O81 94.8(3) . . ?
O16 Yb6 O48 82.2(3) . . ?
O15 Yb6 O48 67.9(3) . . ?
O80 Yb6 O48 76.3(3) . . ?
O81 Yb6 O48 139.5(3) . . ?
O16 Yb6 O51 68.0(3) . . ?
O15 Yb6 O51 86.9(3) . . ?
O80 Yb6 O51 138.7(3) . . ?
O81 Yb6 O51 74.5(3) . . ?
O48 Yb6 O51 136.3(3) . . ?
O16 Yb6 O50 78.4(3) . . ?
O15 Yb6 O50 132.8(3) . . ?
O80 Yb6 O50 78.3(3) . . ?
O81 Yb6 O50 74.3(3) . . ?
O48 Yb6 O50 65.3(3) . . ?
O51 Yb6 O50 132.8(3) . . ?
O16 Yb6 O53 132.0(3) . . ?
O15 Yb6 O53 76.2(3) . . ?
O80 Yb6 O53 74.7(3) . . ?
O81 Yb6 O53 76.7(3) . . ?
O48 Yb6 O53 135.1(3) . . ?
O51 Yb6 O53 64.1(3) . . ?
O50 Yb6 O53 138.1(3) . . ?
O16 Yb6 Fe11 34.1(2) . . ?
O15 Yb6 Fe11 106.3(2) . . ?
O80 Yb6 Fe11 165.7(2) . . ?
O81 Yb6 Fe11 71.1(2) . . ?
O48 Yb6 Fe11 115.5(2) . . ?
O51 Yb6 Fe11 37.11(19) . . ?
O50 Yb6 Fe11 98.9(2) . . ?
O53 Yb6 Fe11 99.6(2) . . ?
O16 Yb6 Fe10 101.0(2) . . ?
O15 Yb6 Fe10 33.7(2) . . ?
O80 Yb6 Fe10 70.2(2) . . ?
O81 Yb6 Fe10 164.7(2) . . ?
O48 Yb6 Fe10 36.3(2) . . ?
O51 Yb6 Fe10 118.4(2) . . ?
O50 Yb6 Fe10 99.3(2) . . ?
O53 Yb6 Fe10 100.9(2) . . ?
Fe11 Yb6 Fe10 124.05(5) . . ?
O10 Fe7 O43 103.1(4) . . ?
O10 Fe7 O11 93.4(4) . . ?
O43 Fe7 O11 87.9(4) . . ?
O10 Fe7 O39 81.1(4) . . ?
O43 Fe7 O39 167.1(4) . . ?
O11 Fe7 O39 104.2(4) . . ?
O10 Fe7 O74 96.1(4) . . ?
O43 Fe7 O74 81.9(4) . . ?
O11 Fe7 O74 167.4(4) . . ?
O39 Fe7 O74 85.5(4) . . ?
O10 Fe7 N7 161.7(5) . . ?
O43 Fe7 N7 93.3(5) . . ?
O11 Fe7 N7 79.1(4) . . ?
O39 Fe7 N7 84.7(5) . . ?
O74 Fe7 N7 94.1(5) . . ?
O10 Fe7 Yb4 39.1(2) . . ?
O43 Fe7 Yb4 135.1(3) . . ?
O11 Fe7 Yb4 111.9(3) . . ?
O39 Fe7 Yb4 44.3(3) . . ?
O74 Fe7 Yb4 80.6(3) . . ?
N7 Fe7 Yb4 128.9(4) . . ?
O12 Fe8 O40 102.8(4) . . ?
O12 Fe8 O11 93.3(4) . . ?
O40 Fe8 O11 87.3(4) . . ?
O12 Fe8 O42 80.1(4) . . ?
O40 Fe8 O42 168.7(4) . . ?
O11 Fe8 O42 103.6(4) . . ?
O12 Fe8 O75 97.9(4) . . ?
O40 Fe8 O75 83.5(4) . . ?
O11 Fe8 O75 166.8(4) . . ?
O42 Fe8 O75 85.3(4) . . ?
O12 Fe8 N8 160.4(5) . . ?
O40 Fe8 N8 94.5(5) . . ?
O11 Fe8 N8 78.1(4) . . ?
O42 Fe8 N8 84.9(5) . . ?
O75 Fe8 N8 93.3(5) . . ?
O12 Fe8 Yb5 38.9(3) . . ?
O40 Fe8 Yb5 133.5(3) . . ?
O11 Fe8 Yb5 113.6(3) . . ?
O42 Fe8 Yb5 44.7(2) . . ?
O75 Fe8 Yb5 79.5(3) . . ?
N8 Fe8 Yb5 129.3(4) . . ?
O13 Fe9 O49 105.8(4) . . ?
O13 Fe9 O14 92.5(4) . . ?
O49 Fe9 O14 87.5(4) . . ?
O13 Fe9 O78 97.0(4) . . ?
O49 Fe9 O78 82.6(4) . . ?
O14 Fe9 O78 167.8(4) . . ?
O13 Fe9 O45 79.1(4) . . ?
O49 Fe9 O45 167.7(4) . . ?
O14 Fe9 O45 103.6(4) . . ?
O78 Fe9 O45 85.7(4) . . ?
O13 Fe9 N9 157.6(4) . . ?
O49 Fe9 N9 94.2(4) . . ?
O14 Fe9 N9 78.3(4) . . ?
O78 Fe9 N9 95.3(4) . . ?
O45 Fe9 N9 83.3(4) . . ?
O13 Fe9 Yb5 38.9(2) . . ?
O49 Fe9 Yb5 137.0(3) . . ?
O14 Fe9 Yb5 111.8(3) . . ?
O78 Fe9 Yb5 80.4(3) . . ?
O45 Fe9 Yb5 43.2(3) . . ?
N9 Fe9 Yb5 126.4(3) . . ?
O15 Fe10 O46 104.9(4) . . ?
O15 Fe10 O14 92.3(4) . . ?
O46 Fe10 O14 88.3(4) . . ?
O15 Fe10 O48 79.9(3) . . ?
O46 Fe10 O48 166.4(4) . . ?
O14 Fe10 O48 104.3(4) . . ?
O15 Fe10 O79 96.0(4) . . ?
O46 Fe10 O79 81.6(4) . . ?
O14 Fe10 O79 168.3(4) . . ?
O48 Fe10 O79 85.3(4) . . ?
O15 Fe10 N10 159.8(4) . . ?
O46 Fe10 N10 93.5(4) . . ?
O14 Fe10 N10 79.6(4) . . ?
O48 Fe10 N10 84.1(4) . . ?
O79 Fe10 N10 94.9(4) . . ?
O15 Fe10 Yb6 38.9(2) . . ?
O46 Fe10 Yb6 136.0(3) . . ?
O14 Fe10 Yb6 111.5(3) . . ?
O48 Fe10 Yb6 43.6(2) . . ?
O79 Fe10 Yb6 80.1(3) . . ?
N10 Fe10 Yb6 127.6(3) . . ?
O16 Fe11 O55 101.9(4) . . ?
O16 Fe11 O17 94.3(4) . . ?
O55 Fe11 O17 87.5(4) . . ?
O16 Fe11 O51 80.2(3) . . ?
O55 Fe11 O51 168.7(4) . . ?
O17 Fe11 O51 103.5(4) . . ?
O16 Fe11 O82 97.7(4) . . ?
O55 Fe11 O82 82.9(4) . . ?
O17 Fe11 O82 166.0(4) . . ?
O51 Fe11 O82 85.8(4) . . ?
O16 Fe11 N11 161.5(4) . . ?
O55 Fe11 N11 95.1(4) . . ?
O17 Fe11 N11 79.0(4) . . ?
O51 Fe11 N11 84.6(4) . . ?
O82 Fe11 N11 91.6(4) . . ?
O16 Fe11 Yb6 39.2(2) . . ?
O55 Fe11 Yb6 132.3(3) . . ?
O17 Fe11 Yb6 115.2(3) . . ?
O51 Fe11 Yb6 45.1(2) . . ?
O82 Fe11 Yb6 78.9(3) . . ?
N11 Fe11 Yb6 128.9(3) . . ?
O18 Fe12 O52 105.3(4) . . ?
O18 Fe12 O17 92.1(4) . . ?
O52 Fe12 O17 87.9(4) . . ?
O18 Fe12 O54 80.1(4) . . ?
O52 Fe12 O54 165.2(4) . . ?
O17 Fe12 O54 105.8(3) . . ?
O18 Fe12 O83 97.0(4) . . ?
O52 Fe12 O83 80.5(4) . . ?
O17 Fe12 O83 166.8(4) . . ?
O54 Fe12 O83 85.2(3) . . ?
O18 Fe12 N12 158.0(4) . . ?
O52 Fe12 N12 93.8(4) . . ?
O17 Fe12 N12 77.6(4) . . ?
O54 Fe12 N12 84.0(4) . . ?
O83 Fe12 N12 96.7(4) . . ?
O18 Fe12 Yb4 39.0(3) . . ?
O52 Fe12 Yb4 135.9(3) . . ?
O17 Fe12 Yb4 112.2(3) . . ?
O54 Fe12 Yb4 43.8(3) . . ?
O83 Fe12 Yb4 80.7(3) . . ?
N12 Fe12 Yb4 127.8(3) . . ?
C10 O10 Fe7 119.5(9) . . ?
C10 O10 Yb4 131.3(9) . . ?
Fe7 O10 Yb4 107.0(4) . . ?
O10 C10 H10E 109.5 . . ?
O10 C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
O10 C10 H10G 109.5 . . ?
H10E C10 H10G 109.5 . . ?
H10F C10 H10G 109.5 . . ?
C11 O11 Fe7 127.9(10) . . ?
C11 O11 Fe8 118.3(10) . . ?
Fe7 O11 Fe8 110.0(4) . . ?
O11 C11 H11E 109.5 . . ?
O11 C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
O11 C11 H11G 109.5 . . ?
H11E C11 H11G 109.5 . . ?
H11F C11 H11G 109.5 . . ?
C12 O12 Fe8 118.9(9) . . ?
C12 O12 Yb5 133.7(9) . . ?
Fe8 O12 Yb5 107.4(4) . . ?
O12 C12 H12F 109.5 . . ?
O12 C12 H12G 109.5 . . ?
H12F C12 H12G 109.5 . . ?
O12 C12 H12H 109.5 . . ?
H12F C12 H12H 109.5 . . ?
H12G C12 H12H 109.5 . . ?
C13 O13 Fe9 118.7(8) . . ?
C13 O13 Yb5 132.4(8) . . ?
Fe9 O13 Yb5 107.5(4) . . ?
O13 C13 H13I 109.5 . . ?
O13 C13 H13J 109.5 . . ?
H13I C13 H13J 109.5 . . ?
O13 C13 H13K 109.5 . . ?
H13I C13 H13K 109.5 . . ?
H13J C13 H13K 109.5 . . ?
C14A O14 Fe10 123.7(12) . . ?
C14B O14 Fe10 116(2) . . ?
C14A O14 Fe9 125.9(12) . . ?
C14B O14 Fe9 119(2) . . ?
Fe10 O14 Fe9 110.3(4) . . ?
O14 C14A H14C 109.5 . . ?
O14 C14A H14D 109.5 . . ?
H14C C14A H14D 109.5 . . ?
O14 C14A H14E 109.5 . . ?
H14C C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
O14 C14B H14F 109.5 . . ?
O14 C14B H14G 109.5 . . ?
H14F C14B H14G 109.5 . . ?
O14 C14B H14H 109.5 . . ?
H14F C14B H14H 109.5 . . ?
H14G C14B H14H 109.5 . . ?
C15 O15 Fe10 119.7(8) . . ?
C15 O15 Yb6 132.8(8) . . ?
Fe10 O15 Yb6 107.4(4) . . ?
O15 C15 H15H 109.5 . . ?
O15 C15 H15I 109.5 . . ?
H15H C15 H15I 109.5 . . ?
O15 C15 H15J 109.5 . . ?
H15H C15 H15J 109.5 . . ?
H15I C15 H15J 109.5 . . ?
C16 O16 Fe11 120.8(9) . . ?
C16 O16 Yb6 131.8(8) . . ?
Fe11 O16 Yb6 106.7(3) . . ?
O16 C16 H16I 109.5 . . ?
O16 C16 H16J 109.5 . . ?
H16I C16 H16J 109.5 . . ?
O16 C16 H16K 109.5 . . ?
H16I C16 H16K 109.5 . . ?
H16J C16 H16K 109.5 . . ?
C17 O17 Fe11 121.9(10) . . ?
C17 O17 Fe12 126.4(10) . . ?
Fe11 O17 Fe12 110.2(4) . . ?
O17 C17 H17G 109.5 . . ?
O17 C17 H17H 109.5 . . ?
H17G C17 H17H 109.5 . . ?
O17 C17 H17I 109.5 . . ?
H17G C17 H17I 109.5 . . ?
H17H C17 H17I 109.5 . . ?
C18 O18 Fe12 119.4(8) . . ?
C18 O18 Yb4 131.3(8) . . ?
Fe12 O18 Yb4 107.5(4) . . ?
O18 C18 H18I 109.5 . . ?
O18 C18 H18J 109.5 . . ?
H18I C18 H18J 109.5 . . ?
O18 C18 H18K 109.5 . . ?
H18I C18 H18K 109.5 . . ?
H18J C18 H18K 109.5 . . ?
C69 O39 Fe7 123.7(9) . . ?
C69 O39 Yb4 121.3(8) . . ?
Fe7 O39 Yb4 98.8(4) . . ?
O39 C69 C74 124.5(13) . . ?
O39 C69 C70 119.4(14) . . ?
C74 C69 C70 116.2(14) . . ?
C71 C70 O41 124.1(14) . . ?
C71 C70 C69 122.1(16) . . ?
O41 C70 C69 113.8(13) . . ?
C70 C71 C72 121.5(16) . . ?
C70 C71 H71A 119.2 . . ?
C72 C71 H71A 119.2 . . ?
C71 C72 C73 118.5(16) . . ?
C71 C72 H72A 120.7 . . ?
C73 C72 H72A 120.7 . . ?
C74 C73 C72 120.4(17) . . ?
C74 C73 H73A 119.8 . . ?
C72 C73 H73A 119.8 . . ?
C73 C74 C69 121.3(15) . . ?
C73 C74 C75 117.0(15) . . ?
C69 C74 C75 121.7(14) . . ?
N7 C75 C74 123.7(15) . . ?
N7 C75 H75A 118.2 . . ?
C74 C75 H75A 118.2 . . ?
C75 N7 O40 116.5(13) . . ?
C75 N7 Fe7 128.5(11) . . ?
O40 N7 Fe7 114.9(9) . . ?
N7 O40 Fe8 116.6(8) . . ?
C70 O41 C76 115.4(11) . . ?
C70 O41 Yb4 117.4(8) . . ?
C76 O41 Yb4 126.2(9) . . ?
O41 C76 H76A 109.5 . . ?
O41 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O41 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C77 O42 Fe8 124.7(9) . . ?
C77 O42 Yb5 122.1(9) . . ?
Fe8 O42 Yb5 98.0(4) . . ?
O42 C77 C82 124.5(14) . . ?
O42 C77 C78 117.5(13) . . ?
C82 C77 C78 117.9(14) . . ?
C79 C78 O44 122.4(14) . . ?
C79 C78 C77 122.0(15) . . ?
O44 C78 C77 115.6(13) . . ?
C78 C79 C80 117.2(16) . . ?
C78 C79 H79A 121.4 . . ?
C80 C79 H79A 121.4 . . ?
C81 C80 C79 122.6(17) . . ?
C81 C80 H80A 118.7 . . ?
C79 C80 H80A 118.7 . . ?
C80 C81 C82 119.9(17) . . ?
C80 C81 H81A 120.1 . . ?
C82 C81 H81A 120.1 . . ?
C77 C82 C81 120.2(16) . . ?
C77 C82 C83 123.3(14) . . ?
C81 C82 C83 116.4(15) . . ?
N8 C83 C82 122.7(15) . . ?
N8 C83 H83A 118.6 . . ?
C82 C83 H83A 118.6 . . ?
C83 N8 O43 116.5(13) . . ?
C83 N8 Fe8 129.1(11) . . ?
O43 N8 Fe8 114.4(10) . . ?
N8 O43 Fe7 115.8(8) . . ?
C78 O44 C84 115.7(11) . . ?
C78 O44 Yb5 116.2(8) . . ?
C84 O44 Yb5 127.1(9) . . ?
O44 C84 H84A 109.5 . . ?
O44 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O44 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C85 O45 Fe9 123.0(8) . . ?
C85 O45 Yb5 121.8(8) . . ?
Fe9 O45 Yb5 99.4(4) . . ?
O45 C85 C86 117.4(13) . . ?
O45 C85 C90 124.5(12) . . ?
C86 C85 C90 118.0(13) . . ?
C87 C86 C85 122.3(14) . . ?
C87 C86 O47 122.1(14) . . ?
C85 C86 O47 115.6(13) . . ?
C86 C87 C88 118.8(14) . . ?
C86 C87 H87A 120.6 . . ?
C88 C87 H87A 120.6 . . ?
C89 C88 C87 120.4(14) . . ?
C89 C88 H88A 119.8 . . ?
C87 C88 H88A 119.8 . . ?
C88 C89 C90 121.5(14) . . ?
C88 C89 H89A 119.2 . . ?
C90 C89 H89A 119.2 . . ?
C85 C90 C89 119.0(13) . . ?
C85 C90 C91 123.4(13) . . ?
C89 C90 C91 117.6(13) . . ?
N9 C91 C90 122.8(13) . . ?
N9 C91 H91A 118.6 . . ?
C90 C91 H91A 118.6 . . ?
C91 N9 O46 115.4(11) . . ?
C91 N9 Fe9 129.7(10) . . ?
O46 N9 Fe9 114.9(8) . . ?
N9 O46 Fe10 115.2(8) . . ?
C86 O47 C92 118.1(12) . . ?
C86 O47 Yb5 115.6(8) . . ?
C92 O47 Yb5 123.9(10) . . ?
O47 C92 H92A 109.5 . . ?
O47 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O47 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 O48 Fe10 124.0(8) . . ?
C93 O48 Yb6 120.1(8) . . ?
Fe10 O48 Yb6 100.1(3) . . ?
C98 C93 O48 124.4(13) . . ?
C98 C93 C94 117.8(13) . . ?
O48 C93 C94 117.8(13) . . ?
C95 C94 C93 122.0(14) . . ?
C95 C94 O50 123.8(13) . . ?
C93 C94 O50 114.2(13) . . ?
C94 C95 C96 119.5(14) . . ?
C94 C95 H95A 120.3 . . ?
C96 C95 H95A 120.3 . . ?
C97 C96 C95 119.1(14) . . ?
C97 C96 H96A 120.4 . . ?
C95 C96 H96A 120.4 . . ?
C96 C97 C98 118.5(14) . . ?
C96 C97 H97A 120.8 . . ?
C98 C97 H97A 120.8 . . ?
C93 C98 C97 123.1(13) . . ?
C93 C98 C99 123.9(12) . . ?
C97 C98 C99 113.0(12) . . ?
N10 C99 C98 121.3(12) . . ?
N10 C99 H99A 119.4 . . ?
C98 C99 H99A 119.4 . . ?
C99 N10 O49 117.1(10) . . ?
C99 N10 Fe10 128.6(9) . . ?
O49 N10 Fe10 114.3(7) . . ?
N10 O49 Fe9 116.8(7) . . ?
C94 O50 C100 114.0(10) . . ?
C94 O50 Yb6 117.4(8) . . ?
C100 O50 Yb6 127.3(8) . . ?
O50 C100 H10H 109.5 . . ?
O50 C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
O50 C100 H10J 109.5 . . ?
H10H C100 H10J 109.5 . . ?
H10I C100 H10J 109.5 . . ?
C101 O51 Fe11 124.4(8) . . ?
C101 O51 Yb6 120.4(7) . . ?
Fe11 O51 Yb6 97.8(3) . . ?
O51 C101 C106 124.6(12) . . ?
O51 C101 C102 118.1(11) . . ?
C106 C101 C102 117.2(12) . . ?
C103 C102 O53 123.5(12) . . ?
C103 C102 C101 122.7(13) . . ?
O53 C102 C101 113.7(11) . . ?
C102 C103 C104 120.3(15) . . ?
C102 C103 H10A 119.8 . . ?
C104 C103 H10A 119.8 . . ?
C105 C104 C103 118.4(14) . . ?
C105 C104 H10B 120.8 . . ?
C103 C104 H10B 120.8 . . ?
C104 C105 C106 121.5(14) . . ?
C104 C105 H10C 119.2 . . ?
C106 C105 H10C 119.2 . . ?
C105 C106 C101 119.8(13) . . ?
C105 C106 C107 117.0(12) . . ?
C101 C106 C107 123.1(12) . . ?
N11 C107 C106 122.3(12) . . ?
N11 C107 H10D 118.8 . . ?
C106 C107 H10D 118.8 . . ?
C107 N11 O52 116.1(11) . . ?
C107 N11 Fe11 129.6(9) . . ?
O52 N11 Fe11 114.3(8) . . ?
N11 O52 Fe12 115.5(7) . . ?
C102 O53 C108 116.3(10) . . ?
C102 O53 Yb6 116.2(7) . . ?
C108 O53 Yb6 127.4(8) . . ?
O53 C108 H10K 109.5 . . ?
O53 C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
O53 C108 H10M 109.5 . . ?
H10K C108 H10M 109.5 . . ?
H10L C108 H10M 109.5 . . ?
C109 O54 Fe12 123.9(8) . . ?
C109 O54 Yb4 122.4(8) . . ?
Fe12 O54 Yb4 99.4(3) . . ?
O54 C109 C114 123.3(12) . . ?
O54 C109 C110 120.0(13) . . ?
C114 C109 C110 116.7(13) . . ?
C111 C110 O56 124.5(14) . . ?
C111 C110 C109 122.8(16) . . ?
O56 C110 C109 112.8(12) . . ?
C110 C111 C112 119.8(15) . . ?
C110 C111 H11A 120.1 . . ?
C112 C111 H11A 120.1 . . ?
C113 C112 C111 118.8(15) . . ?
C113 C112 H11B 120.6 . . ?
C111 C112 H11B 120.6 . . ?
C112 C113 C114 121.9(16) . . ?
C112 C113 H11C 119.0 . . ?
C114 C113 H11C 119.0 . . ?
C113 C114 C109 119.8(13) . . ?
C113 C114 C115 116.7(14) . . ?
C109 C114 C115 123.4(12) . . ?
N12 C115 C114 121.6(13) . . ?
N12 C115 H11D 119.2 . . ?
C114 C115 H11D 119.2 . . ?
C115 N12 O55 115.9(11) . . ?
C115 N12 Fe12 129.4(10) . . ?
O55 N12 Fe12 114.5(8) . . ?
N12 O55 Fe11 115.6(7) . . ?
C110 O56 C116 112.5(12) . . ?
C110 O56 Yb4 118.6(7) . . ?
C116 O56 Yb4 128.0(10) . . ?
O56 C116 H11H 109.5 . . ?
O56 C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
O56 C116 H11J 109.5 . . ?
H11H C116 H11J 109.5 . . ?
H11I C116 H11J 109.5 . . ?
C163 O73 Yb4 134.3(11) . . ?
C163 O74 Fe7 126.5(12) . . ?
O73 C163 O74 127.3(17) . . ?
O73 C163 C164 116.3(17) . . ?
O74 C163 C164 114.1(18) . . ?
C165 C164 C169 120.0 . . ?
C165 C164 C163 117.8(13) . . ?
C169 C164 C163 122.1(13) . . ?
C164 C165 C166 120.0 . . ?
C164 C165 H165 120.0 . . ?
C166 C165 H165 120.0 . . ?
C167 C166 C165 120.0 . . ?
C167 C166 H166 120.0 . . ?
C165 C166 H166 120.0 . . ?
C166 C167 C168 120.0 . . ?
C166 C167 H167 120.0 . . ?
C168 C167 H167 120.0 . . ?
C169 C168 C167 120.0 . . ?
C169 C168 H168 120.0 . . ?
C167 C168 H168 120.0 . . ?
C168 C169 C164 120.0 . . ?
C168 C169 H169 120.0 . . ?
C164 C169 H169 120.0 . . ?
C170 O75 Fe8 130.1(11) . . ?
C170 O76 Yb5 133.6(10) . . ?
O76 C170 O75 124.4(16) . . ?
O76 C170 C171 116.7(15) . . ?
O75 C170 C171 118.9(15) . . ?
C176 C171 C172 116.6(17) . . ?
C176 C171 C170 122.9(17) . . ?
C172 C171 C170 120.4(17) . . ?
C171 C172 C173 121(2) . . ?
C171 C172 H17A 119.7 . . ?
C173 C172 H17A 119.7 . . ?
C174 C173 C172 120(2) . . ?
C174 C173 H17B 120.0 . . ?
C172 C173 H17B 120.0 . . ?
C173 C174 C175 120.0(19) . . ?
C173 C174 H17C 120.0 . . ?
C175 C174 H17C 120.0 . . ?
C174 C175 C176 118.9(19) . . ?
C174 C175 H17D 120.5 . . ?
C176 C175 H17D 120.5 . . ?
C171 C176 C175 123.6(18) . . ?
C171 C176 H17E 118.2 . . ?
C175 C176 H17E 118.2 . . ?
C177 O77 Yb5 136.3(9) . . ?
C177 O78 Fe9 129.1(9) . . ?
O78 C177 O77 124.5(12) . . ?
O78 C177 C178 119.4(12) . . ?
O77 C177 C178 116.1(13) . . ?
C179 C178 C183 119.3(13) . . ?
C179 C178 C177 120.5(13) . . ?
C183 C178 C177 120.1(13) . . ?
C178 C179 C180 120.7(15) . . ?
C178 C179 H17F 119.7 . . ?
C180 C179 H17F 119.7 . . ?
C181 C180 C179 120.6(16) . . ?
C181 C180 H18A 119.7 . . ?
C179 C180 H18A 119.7 . . ?
C180 C181 C182 119.0(15) . . ?
C180 C181 H18B 120.5 . . ?
C182 C181 H18B 120.5 . . ?
C183 C182 C181 120.9(16) . . ?
C183 C182 H18C 119.5 . . ?
C181 C182 H18C 119.5 . . ?
C182 C183 C178 119.5(16) . . ?
C182 C183 H18D 120.3 . . ?
C178 C183 H18D 120.3 . . ?
C184 O79 Fe10 129.8(9) . . ?
C184 O80 Yb6 135.2(8) . . ?
O80 C184 O79 124.5(12) . . ?
O80 C184 C185 117.5(13) . . ?
O79 C184 C185 118.0(13) . . ?
C190 C185 C186 119.7(16) . . ?
C190 C185 C184 120.5(14) . . ?
C186 C185 C184 119.8(16) . . ?
C187 C186 C185 119(2) . . ?
C187 C186 H18E 120.7 . . ?
C185 C186 H18E 120.7 . . ?
C188 C187 C186 122(2) . . ?
C188 C187 H18F 119.2 . . ?
C186 C187 H18F 119.2 . . ?
C187 C188 C189 120(2) . . ?
C187 C188 H18G 120.0 . . ?
C189 C188 H18G 120.0 . . ?
C190 C189 C188 118.4(19) . . ?
C190 C189 H18H 120.8 . . ?
C188 C189 H18H 120.8 . . ?
C185 C190 C189 121.7(18) . . ?
C185 C190 H19A 119.2 . . ?
C189 C190 H19A 119.2 . . ?
C191 O81 Yb6 132.4(9) . . ?
C191 O82 Fe11 130.2(9) . . ?
O81 C191 O82 124.1(13) . . ?
O81 C191 C392 120.6(15) . . ?
O82 C191 C392 115.1(15) . . ?
O81 C191 C192 115.6(17) . . ?
O82 C191 C192 117.9(17) . . ?
C193 C192 C197 120.0 . . ?
C193 C192 C191 121(2) . . ?
C197 C192 C191 118(2) . . ?
C192 C193 C194 120.0 . . ?
C192 C193 H193 120.0 . . ?
C194 C193 H193 120.0 . . ?
C193 C194 C195 120.0 . . ?
C193 C194 H194 120.0 . . ?
C195 C194 H194 120.0 . . ?
C194 C195 C196 120.0 . . ?
C194 C195 H195 120.0 . . ?
C196 C195 H195 120.0 . . ?
C197 C196 C195 120.0 . . ?
C197 C196 H196 120.0 . . ?
C195 C196 H196 120.0 . . ?
C196 C197 C192 120.0 . . ?
C196 C197 H197 120.0 . . ?
C192 C197 H197 120.0 . . ?
C393 C392 C397 120.0 . . ?
C393 C392 C191 115.7(18) . . ?
C397 C392 C191 124.3(18) . . ?
C392 C393 C394 120.0 . . ?
C392 C393 H393 120.0 . . ?
C394 C393 H393 120.0 . . ?
C395 C394 C393 120.0 . . ?
C395 C394 H394 120.0 . . ?
C393 C394 H394 120.0 . . ?
C396 C395 C394 120.0 . . ?
C396 C395 H395 120.0 . . ?
C394 C395 H395 120.0 . . ?
C395 C396 C397 120.0 . . ?
C395 C396 H396 120.0 . . ?
C397 C396 H396 120.0 . . ?
C396 C397 C392 120.0 . . ?
C396 C397 H397 120.0 . . ?
C392 C397 H397 120.0 . . ?
C198 O83 Fe12 128.3(9) . . ?
C198 O84 Yb4 136.9(9) . . ?
O84 C198 O83 124.1(13) . . ?
O84 C198 C199 119.0(14) . . ?
O83 C198 C199 116.9(14) . . ?
C204 C199 C200 120.4(14) . . ?
C204 C199 C198 119.2(15) . . ?
C200 C199 C198 120.3(14) . . ?
C199 C200 C201 119.4(17) . . ?
C199 C200 H20A 120.3 . . ?
C201 C200 H20A 120.3 . . ?
C202 C201 C200 119(2) . . ?
C202 C201 H20B 120.6 . . ?
C200 C201 H20B 120.6 . . ?
C203 C202 C201 121.6(17) . . ?
C203 C202 H20C 119.2 . . ?
C201 C202 H20C 119.2 . . ?
C202 C203 C204 118.8(19) . . ?
C202 C203 H20D 120.6 . . ?
C204 C203 H20D 120.6 . . ?
C199 C204 C203 120.9(18) . . ?
C199 C204 H20E 119.5 . . ?
C203 C204 H20E 119.5 . . ?
C501 O501 H501 109.5 . . ?
O501 C501 H50A 109.5 . . ?
O501 C501 H50B 109.5 . . ?
H50A C501 H50B 109.5 . . ?
O501 C501 H50C 109.5 . . ?
H50A C501 H50C 109.5 . . ?
H50B C501 H50C 109.5 . . ?
C502 O502 H502 109.5 . . ?
O502 C502 H50D 109.5 . . ?
O502 C502 H50E 109.5 . . ?
H50D C502 H50E 109.5 . . ?
O502 C502 H50F 109.5 . . ?
H50D C502 H50F 109.5 . . ?
H50E C502 H50F 109.5 . . ?
C503 O503 H503 109.5 . . ?
O503 C503 H50G 109.5 . . ?
O503 C503 H50H 109.5 . . ?
H50G C503 H50H 109.5 . . ?
O503 C503 H50I 109.5 . . ?
H50G C503 H50I 109.5 . . ?
H50H C503 H50I 109.5 . . ?
C504 O504 H504 109.5 . . ?
O504 C504 H50J 109.5 . . ?
O504 C504 H50K 109.5 . . ?
H50J C504 H50K 109.5 . . ?
O504 C504 H50L 109.5 . . ?
H50J C504 H50L 109.5 . . ?
H50K C504 H50L 109.5 . . ?
C505 O505 H505 109.5 . . ?
O505 C505 H50M 109.5 . . ?
O505 C505 H50N 109.5 . . ?
H50M C505 H50N 109.5 . . ?
O505 C505 H50O 109.5 . . ?
H50M C505 H50O 109.5 . . ?
H50N C505 H50O 109.5 . . ?

_refine_diff_density_max         3.774
_refine_diff_density_min         -2.974
_refine_diff_density_rms         0.197




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_14rik_sq
_database_code_depnum_ccdc_archive 'CCDC 1430764'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 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         'C99 H99 Fe6 Lu3 N6 O39, 2(H2 O), 10(C H4 O)'
_chemical_formula_sum            'C109 H143 Fe6 Lu3 N6 O51'
_chemical_formula_weight         3213.30

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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.1226(16)
_cell_length_b                   25.811(2)
_cell_length_c                   20.8572(12)
_cell_angle_alpha                90
_cell_angle_beta                 125.126(4)
_cell_angle_gamma                90
_cell_volume                     12823.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    29468
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      28.20

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             6464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.034
_shelx_estimated_absorpt_T_min   0.530
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector, ω-scans'
_diffrn_detector_area_resol_mean 6.667
_diffrn_reflns_number            41737
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.578
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_full        25.250
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13636
_reflns_number_gt                9852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0987P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13636
_refine_ls_number_parameters     698
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1728
_refine_ls_wR_factor_gt          0.1627
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.5000 0.72467(2) 0.2500 0.04195(13) Uani 1 2 d S T P . .
Lu2 Lu 0.33587(2) 0.42988(2) 0.22978(2) 0.03948(10) Uani 1 1 d . . . . .
Fe1 Fe 0.39258(5) 0.66675(4) 0.23848(7) 0.0414(2) Uani 1 1 d . . . . .
Fe2 Fe 0.32924(5) 0.55952(4) 0.22738(7) 0.0407(2) Uani 1 1 d . . . . .
Fe3 Fe 0.44120(4) 0.36398(4) 0.24453(6) 0.0380(2) Uani 1 1 d . . . . .
O1 O 0.4740(2) 0.6718(2) 0.3070(3) 0.0439(11) Uani 1 1 d . . . . .
C1 C 0.5052(4) 0.6471(4) 0.3826(5) 0.058(2) Uani 1 1 d . . . . .
H1A H 0.5015 0.6674 0.4192 0.086 Uiso 1 1 calc R U . . .
H1B H 0.5449 0.6450 0.4024 0.086 Uiso 1 1 calc R U . . .
H1C H 0.4904 0.6122 0.3779 0.086 Uiso 1 1 calc R U . . .
O2 O 0.3962(2) 0.5893(2) 0.2364(3) 0.0432(11) Uani 1 1 d . . . . .
C2 C 0.4219(5) 0.5684(4) 0.2041(9) 0.091(4) Uani 1 1 d . . . . .
H2A H 0.4295 0.5316 0.2178 0.136 Uiso 1 1 calc R U . . .
H2B H 0.4573 0.5866 0.2245 0.136 Uiso 1 1 calc R U . . .
H2C H 0.3973 0.5721 0.1469 0.136 Uiso 1 1 calc R U . . .
O3 O 0.3205(2) 0.50151(18) 0.1610(3) 0.0407(11) Uani 1 1 d . . . . .
C3 C 0.2874(5) 0.5099(4) 0.0789(5) 0.067(3) Uani 1 1 d . . . . .
H3A H 0.2476 0.5099 0.0586 0.101 Uiso 1 1 calc R U . . .
H3B H 0.2946 0.4822 0.0535 0.101 Uiso 1 1 calc R U . . .
H3C H 0.2973 0.5434 0.0677 0.101 Uiso 1 1 calc R U . . .
O4 O 0.4277(2) 0.4147(2) 0.3010(3) 0.0444(12) Uani 1 1 d . . . . .
C4 C 0.4727(4) 0.4277(5) 0.3800(7) 0.080(3) Uani 1 1 d . . . . .
H4A H 0.4696 0.4069 0.4167 0.119 Uiso 1 1 calc R U . . .
H4B H 0.4705 0.4646 0.3893 0.119 Uiso 1 1 calc R U . . .
H4C H 0.5087 0.4206 0.3881 0.119 Uiso 1 1 calc R U . . .
O5 O 0.5000 0.4056(3) 0.2500 0.0460(17) Uani 1 2 d S T P . .
C5 C 0.5100(11) 0.4568(8) 0.2713(13) 0.081(7) Uiso 0.5 1 d . . P A -1
H5A H 0.5411 0.4692 0.2697 0.121 Uiso 0.5 1 calc R U P A -1
H5B H 0.4762 0.4771 0.2348 0.121 Uiso 0.5 1 calc R U P A -1
H5C H 0.5198 0.4606 0.3245 0.121 Uiso 0.5 1 calc R U P A -1
O6 O 0.4104(2) 0.69057(19) 0.1616(3) 0.0412(11) Uani 1 1 d . . . . .
C6 C 0.3740(3) 0.7112(3) 0.0910(4) 0.0415(16) Uani 1 1 d . . . . .
C7 C 0.3941(3) 0.7467(3) 0.0617(5) 0.0472(17) Uani 1 1 d . . . . .
C8 C 0.3599(4) 0.7681(3) -0.0118(5) 0.055(2) Uani 1 1 d . . . . .
H8 H 0.3747 0.7919 -0.0302 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3035(4) 0.7545(4) -0.0589(5) 0.058(2) Uani 1 1 d . . . . .
H9 H 0.2796 0.7692 -0.1098 0.070 Uiso 1 1 calc R U . . .
C10 C 0.2821(4) 0.7200(3) -0.0325(5) 0.055(2) Uani 1 1 d . . . . .
H10 H 0.2437 0.7105 -0.0658 0.066 Uiso 1 1 calc R U . . .
C11 C 0.3163(3) 0.6985(3) 0.0431(5) 0.0446(16) Uani 1 1 d . . . . .
C12 C 0.2891(3) 0.6631(3) 0.0663(5) 0.0478(18) Uani 1 1 d . . . . .
H12 H 0.2529 0.6497 0.0273 0.057 Uiso 1 1 calc R U . . .
N1 N 0.3127(3) 0.6496(2) 0.1377(4) 0.0443(14) Uani 1 1 d . . . . .
O7 O 0.2828(2) 0.6131(2) 0.1501(3) 0.0478(12) Uani 1 1 d . . . . .
O8 O 0.4511(2) 0.7577(2) 0.1140(3) 0.0519(13) Uani 1 1 d . . . . .
C13 C 0.4768(5) 0.7828(5) 0.0800(7) 0.088(4) Uani 1 1 d . . . . .
H13A H 0.4714 0.7614 0.0373 0.132 Uiso 1 1 calc R U . . .
H13B H 0.5171 0.7873 0.1203 0.132 Uiso 1 1 calc R U . . .
H13C H 0.4594 0.8168 0.0593 0.132 Uiso 1 1 calc R U . . .
O9 O 0.3650(2) 0.50177(17) 0.3111(3) 0.0385(11) Uani 1 1 d . . . . .
C14 C 0.3664(3) 0.5022(3) 0.3768(4) 0.0392(15) Uani 1 1 d . . . . .
C15 C 0.3645(3) 0.4551(3) 0.4068(5) 0.0442(17) Uani 1 1 d . . . . .
C16 C 0.3684(4) 0.4512(3) 0.4765(5) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.3662 0.4183 0.4952 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3756(5) 0.4962(4) 0.5183(6) 0.064(2) Uani 1 1 d . . . . .
H17 H 0.3802 0.4942 0.5672 0.077 Uiso 1 1 calc R U . . .
C18 C 0.3759(4) 0.5432(4) 0.4886(6) 0.061(2) Uani 1 1 d . . . . .
H18 H 0.3794 0.5738 0.5164 0.073 Uiso 1 1 calc R U . . .
C19 C 0.3713(4) 0.5474(3) 0.4185(5) 0.0478(18) Uani 1 1 d . . . . .
C20 C 0.3759(4) 0.5999(3) 0.3948(5) 0.0481(18) Uani 1 1 d . . . . .
H20 H 0.3892 0.6273 0.4319 0.058 Uiso 1 1 calc R U . . .
N2 N 0.3623(3) 0.6101(2) 0.3246(4) 0.0451(14) Uani 1 1 d . . . . .
O10 O 0.3715(2) 0.65947(19) 0.3129(4) 0.0491(13) Uani 1 1 d . . . . .
O11 O 0.3596(2) 0.4115(2) 0.3633(3) 0.0476(12) Uani 1 1 d . . . . .
C21 C 0.3767(6) 0.3635(4) 0.4048(6) 0.081(3) Uani 1 1 d . . . . .
H21A H 0.4136 0.3677 0.4545 0.121 Uiso 1 1 calc R U . . .
H21B H 0.3790 0.3370 0.3730 0.121 Uiso 1 1 calc R U . . .
H21C H 0.3493 0.3528 0.4152 0.121 Uiso 1 1 calc R U . . .
O12 O 0.3638(2) 0.39225(19) 0.1546(3) 0.0401(11) Uani 1 1 d . . . . .
C22 C 0.3275(3) 0.3652(3) 0.0900(4) 0.0394(15) Uani 1 1 d . . . . .
C23 C 0.2695(3) 0.3701(3) 0.0550(5) 0.0489(18) Uani 1 1 d . . . . .
C24 C 0.2295(4) 0.3457(4) -0.0135(7) 0.076(3) Uani 1 1 d . . . . .
H24 H 0.1907 0.3506 -0.0358 0.091 Uiso 1 1 calc R U . . .
C25 C 0.2467(4) 0.3134(5) -0.0501(7) 0.090(4) Uani 1 1 d . . . . .
H25 H 0.2196 0.2961 -0.0975 0.107 Uiso 1 1 calc R U . . .
C26 C 0.3029(4) 0.3067(5) -0.0172(6) 0.075(3) Uani 1 1 d . . . . .
H26 H 0.3142 0.2845 -0.0420 0.090 Uiso 1 1 calc R U . . .
C27 C 0.3436(3) 0.3320(3) 0.0522(5) 0.0487(18) Uani 1 1 d . . . . .
C28 C 0.4021(3) 0.3219(3) 0.0826(5) 0.0462(17) Uani 1 1 d . . . . .
H28A H 0.4100 0.3070 0.0483 0.055 Uiso 1 1 calc R U . . .
N3 N 0.4434(3) 0.3320(2) 0.1533(4) 0.0407(13) Uani 1 1 d . . . . .
O13 O 0.4961(2) 0.3210(2) 0.1731(3) 0.0449(12) Uani 1 1 d . . . . .
O14 O 0.2560(2) 0.4021(2) 0.0961(4) 0.0550(14) Uani 1 1 d . . . . .
C29A C 0.1959(7) 0.4179(6) 0.0523(9) 0.052(3) Uiso 0.56 1 d . . P B 1
H29A H 0.1906 0.4401 0.0857 0.078 Uiso 0.56 1 calc R U P B 1
H29B H 0.1853 0.4370 0.0051 0.078 Uiso 0.56 1 calc R U P B 1
H29C H 0.1723 0.3870 0.0374 0.078 Uiso 0.56 1 calc R U P B 1
C29B C 0.1979(11) 0.3947(11) 0.0751(16) 0.078(7) Uiso 0.44 1 d . . P B 2
H29D H 0.1918 0.4183 0.1063 0.117 Uiso 0.44 1 calc R U P B 2
H29E H 0.1705 0.4020 0.0193 0.117 Uiso 0.44 1 calc R U P B 2
H29F H 0.1934 0.3588 0.0861 0.117 Uiso 0.44 1 calc R U P B 2
O15 O 0.4400(2) 0.7863(2) 0.2386(4) 0.0518(14) Uani 1 1 d . . . . .
O16 O 0.3740(2) 0.7435(2) 0.2422(4) 0.0521(13) Uani 1 1 d . . . . .
C30 C 0.3924(4) 0.7833(3) 0.2276(5) 0.0517(19) Uani 1 1 d . . . . .
C31 C 0.3566(4) 0.8297(3) 0.1970(6) 0.053(2) Uani 1 1 d . . . . .
C32 C 0.3633(4) 0.8668(4) 0.1547(7) 0.071(3) Uani 1 1 d . . . . .
H32 H 0.3927 0.8633 0.1479 0.085 Uiso 1 1 calc R U . . .
C33 C 0.3266(5) 0.9096(4) 0.1218(9) 0.092(4) Uani 1 1 d . . . . .
H33 H 0.3303 0.9340 0.0909 0.111 Uiso 1 1 calc R U . . .
C34 C 0.2858(5) 0.9161(4) 0.1340(9) 0.093(4) Uani 1 1 d . . . . .
H34 H 0.2628 0.9461 0.1142 0.112 Uiso 1 1 calc R U . . .
C35 C 0.2771(5) 0.8795(5) 0.1752(8) 0.088(4) Uani 1 1 d . . . . .
H35 H 0.2475 0.8839 0.1814 0.106 Uiso 1 1 calc R U . . .
C36 C 0.3126(4) 0.8360(4) 0.2074(7) 0.072(3) Uani 1 1 d . . . . .
H36 H 0.3072 0.8110 0.2359 0.087 Uiso 1 1 calc R U . . .
O17 O 0.2575(2) 0.5425(2) 0.2209(4) 0.0558(15) Uani 1 1 d . . . . .
O18 O 0.2577(2) 0.4559(2) 0.2214(3) 0.0464(13) Uani 1 1 d . . . . .
C37 C 0.2394(4) 0.4979(4) 0.2218(7) 0.068(2) Uani 1 1 d D U . . .
C38A C 0.1961(8) 0.5036(9) 0.2433(13) 0.101(4) Uiso 0.5 1 d DG U P C 1
C39A C 0.1966(8) 0.5415(8) 0.2910(13) 0.118(5) Uiso 0.5 1 d G U P C 1
H39A H 0.2273 0.5650 0.3184 0.142 Uiso 0.5 1 calc R U P C 1
C40A C 0.1523(10) 0.5451(8) 0.2984(13) 0.124(6) Uiso 0.5 1 d G U P C 1
H40A H 0.1526 0.5711 0.3310 0.149 Uiso 0.5 1 calc R U P C 1
C41A C 0.1075(8) 0.5108(10) 0.2583(15) 0.142(6) Uiso 0.5 1 d G U P C 1
H41A H 0.0772 0.5133 0.2634 0.170 Uiso 0.5 1 calc R U P C 1
C42A C 0.1070(8) 0.4729(9) 0.2106(14) 0.142(5) Uiso 0.5 1 d G U P C 1
H42A H 0.0764 0.4494 0.1831 0.170 Uiso 0.5 1 calc R U P C 1
C43A C 0.1513(10) 0.4692(8) 0.2031(13) 0.125(5) Uiso 0.5 1 d G U P C 1
H43A H 0.1510 0.4433 0.1705 0.150 Uiso 0.5 1 calc R U P C 1
C38B C 0.1820(7) 0.4962(10) 0.2088(14) 0.104(4) Uiso 0.5 1 d DG U P C 2
C39B C 0.1710(9) 0.5346(8) 0.2448(13) 0.125(5) Uiso 0.5 1 d G U P C 2
H39B H 0.1986 0.5601 0.2762 0.150 Uiso 0.5 1 calc R U P C 2
C40B C 0.1195(11) 0.5358(9) 0.2350(14) 0.139(5) Uiso 0.5 1 d G U P C 2
H40B H 0.1120 0.5621 0.2596 0.167 Uiso 0.5 1 calc R U P C 2
C41B C 0.0791(8) 0.4985(11) 0.1890(16) 0.153(6) Uiso 0.5 1 d G U P C 2
H41B H 0.0440 0.4993 0.1823 0.184 Uiso 0.5 1 calc R U P C 2
C42B C 0.0901(9) 0.4600(9) 0.1529(14) 0.147(6) Uiso 0.5 1 d G U P C 2
H42B H 0.0625 0.4345 0.1215 0.176 Uiso 0.5 1 calc R U P C 2
C43B C 0.1416(10) 0.4589(8) 0.1628(14) 0.131(5) Uiso 0.5 1 d G U P C 2
H43B H 0.1491 0.4326 0.1382 0.157 Uiso 0.5 1 calc R U P C 2
O19 O 0.3233(2) 0.34497(19) 0.2352(3) 0.0466(12) Uani 1 1 d . . . . .
O20 O 0.3964(2) 0.3039(2) 0.2496(3) 0.0470(12) Uani 1 1 d . . . . .
C44 C 0.3515(3) 0.3051(3) 0.2453(5) 0.0464(18) Uani 1 1 d . . . . .
C45 C 0.3282(4) 0.2544(3) 0.2505(5) 0.0498(19) Uani 1 1 d . . . . .
C46 C 0.2742(4) 0.2519(4) 0.2328(6) 0.058(2) Uani 1 1 d . . . . .
H46 H 0.2515 0.2822 0.2156 0.070 Uiso 1 1 calc R U . . .
C47 C 0.2535(5) 0.2060(4) 0.2402(6) 0.066(3) Uani 1 1 d . . . . .
H47 H 0.2160 0.2042 0.2253 0.080 Uiso 1 1 calc R U . . .
C48 C 0.2864(5) 0.1637(4) 0.2685(7) 0.081(3) Uani 1 1 d . . . . .
H48 H 0.2725 0.1326 0.2756 0.097 Uiso 1 1 calc R U . . .
C49 C 0.3416(6) 0.1653(5) 0.2877(10) 0.104(5) Uani 1 1 d . . . . .
H49 H 0.3647 0.1353 0.3064 0.124 Uiso 1 1 calc R U . . .
C50 C 0.3611(5) 0.2115(4) 0.2787(7) 0.076(3) Uani 1 1 d . . . . .
H50 H 0.3984 0.2133 0.2924 0.091 Uiso 1 1 calc R U . . .
O61A O 0.5154(5) 0.2626(5) 0.0724(7) 0.115(4) Uani 0.84 1 d . U P D 1
O61B O 0.503(3) 0.315(3) 0.035(4) 0.130(16) Uiso 0.16 1 d D U P E 2
O62 O 0.4092(4) 0.7299(3) 0.4341(5) 0.080(2) Uani 1 1 d D . . . .
H62 H 0.4034 0.7154 0.3941 0.120 Uiso 1 1 calc R U . . .
C62 C 0.3876(6) 0.7818(5) 0.4147(8) 0.094(4) Uani 1 1 d . . . . .
H62A H 0.4051 0.8024 0.4628 0.141 Uiso 1 1 calc R U . . .
H62B H 0.3469 0.7811 0.3882 0.141 Uiso 1 1 calc R U . . .
H62C H 0.3963 0.7973 0.3799 0.141 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
Lu1 O1 2.209(5) . ?
Lu1 O1 2.209(5) 2_655 ?
Lu1 O15 2.271(5) . ?
Lu1 O15 2.271(5) 2_655 ?
Lu1 O6 2.334(5) . ?
Lu1 O6 2.334(5) 2_655 ?
Lu1 O8 2.479(6) . ?
Lu1 O8 2.480(6) 2_655 ?
Lu1 Fe1 3.3487(11) . ?
Lu1 Fe1 3.3487(11) 2_655 ?
Lu2 O3 2.222(5) . ?
Lu2 O4 2.223(5) . ?
Lu2 O19 2.236(5) . ?
Lu2 O18 2.282(5) . ?
Lu2 O9 2.320(4) . ?
Lu2 O12 2.352(5) . ?
Lu2 O14 2.497(6) . ?
Lu2 O11 2.500(5) . ?
Lu2 Fe2 3.3505(11) . ?
Lu2 Fe3 3.3632(10) . ?
Fe1 O1 1.946(5) . ?
Fe1 O10 1.979(5) . ?
Fe1 O2 2.003(5) . ?
Fe1 O6 2.042(5) . ?
Fe1 O16 2.067(5) . ?
Fe1 N1 2.097(7) . ?
Fe2 O3 1.954(5) . ?
Fe2 O7 1.957(5) . ?
Fe2 O2 2.003(5) . ?
Fe2 O17 2.063(6) . ?
Fe2 O9 2.064(5) . ?
Fe2 N2 2.119(6) . ?
Fe3 O4 1.946(5) . ?
Fe3 O5 1.969(4) . ?
Fe3 O13 1.977(5) 2_655 ?
Fe3 O12 2.065(5) . ?
Fe3 O20 2.068(5) . ?
Fe3 N3 2.110(6) . ?
O1 C1 1.439(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 C2 1.373(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C3 1.418(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C4 1.435(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O5 C5 1.37(2) . ?
O5 Fe3 1.969(4) 2_655 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O6 C6 1.333(9) . ?
C6 C7 1.402(11) . ?
C6 C11 1.415(11) . ?
C7 C8 1.375(12) . ?
C7 O8 1.394(10) . ?
C8 C9 1.389(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.407(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.463(11) . ?
C12 N1 1.278(10) . ?
C12 H12 0.9500 . ?
N1 O7 1.404(8) . ?
O8 C13 1.448(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O9 C14 1.347(8) . ?
C14 C15 1.383(10) . ?
C14 C19 1.412(10) . ?
C15 C16 1.395(11) . ?
C15 O11 1.402(9) . ?
C16 C17 1.396(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.365(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.476(11) . ?
C20 N2 1.305(10) . ?
C20 H20 0.9500 . ?
N2 O10 1.354(8) . ?
O11 C21 1.425(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O12 C22 1.336(8) . ?
C22 C23 1.408(10) . ?
C22 C27 1.414(10) . ?
C23 C24 1.371(12) . ?
C23 O14 1.399(9) . ?
C24 C25 1.405(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.460(11) . ?
C28 N3 1.284(10) . ?
C28 H28A 0.9500 . ?
N3 O13 1.370(8) . ?
O13 Fe3 1.977(5) 2_655 ?
O14 C29A 1.492(16) . ?
O14 C29B 1.50(3) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
O15 C30 1.271(10) . ?
O16 C30 1.275(10) . ?
C30 C31 1.470(12) . ?
C31 C32 1.388(13) . ?
C31 C36 1.429(13) . ?
C32 C33 1.411(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.363(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.407(15) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O17 C37 1.270(11) . ?
O18 C37 1.210(11) . ?
C37 C38B 1.533(16) . ?
C37 C38A 1.568(16) . ?
C38A C39A 1.3900 . ?
C38A C43A 1.3900 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A H43A 0.9500 . ?
C38B C39B 1.3900 . ?
C38B C43B 1.3900 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B H43B 0.9500 . ?
O19 C44 1.256(10) . ?
O20 C44 1.260(9) . ?
C44 C45 1.508(10) . ?
C45 C50 1.358(14) . ?
C45 C46 1.393(11) . ?
C46 C47 1.379(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.342(16) . ?
C47 H47 0.9500 . ?
C48 C49 1.417(17) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(14) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
O62 C62 1.434(13) . ?
O62 H62 0.8400 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 O1 103.7(3) . 2_655 ?
O1 Lu1 O15 90.5(2) . . ?
O1 Lu1 O15 149.0(2) 2_655 . ?
O1 Lu1 O15 149.0(2) . 2_655 ?
O1 Lu1 O15 90.5(2) 2_655 2_655 ?
O15 Lu1 O15 91.1(3) . 2_655 ?
O1 Lu1 O6 67.58(19) . . ?
O1 Lu1 O6 85.15(18) 2_655 . ?
O15 Lu1 O6 74.83(19) . . ?
O15 Lu1 O6 142.2(2) 2_655 . ?
O1 Lu1 O6 85.16(18) . 2_655 ?
O1 Lu1 O6 67.58(19) 2_655 2_655 ?
O15 Lu1 O6 142.2(2) . 2_655 ?
O15 Lu1 O6 74.82(19) 2_655 2_655 ?
O6 Lu1 O6 135.7(2) . 2_655 ?
O1 Lu1 O8 132.74(19) . . ?
O1 Lu1 O8 75.3(2) 2_655 . ?
O15 Lu1 O8 74.9(2) . . ?
O15 Lu1 O8 77.3(2) 2_655 . ?
O6 Lu1 O8 65.25(18) . . ?
O6 Lu1 O8 132.66(18) 2_655 . ?
O1 Lu1 O8 75.3(2) . 2_655 ?
O1 Lu1 O8 132.74(19) 2_655 2_655 ?
O15 Lu1 O8 77.3(2) . 2_655 ?
O15 Lu1 O8 74.9(2) 2_655 2_655 ?
O6 Lu1 O8 132.66(18) . 2_655 ?
O6 Lu1 O8 65.25(18) 2_655 2_655 ?
O8 Lu1 O8 139.8(3) . 2_655 ?
O1 Lu1 Fe1 33.71(14) . . ?
O1 Lu1 Fe1 106.28(14) 2_655 . ?
O15 Lu1 Fe1 71.02(14) . . ?
O15 Lu1 Fe1 161.89(14) 2_655 . ?
O6 Lu1 Fe1 36.97(12) . . ?
O6 Lu1 Fe1 117.54(12) 2_655 . ?
O8 Lu1 Fe1 100.00(13) . . ?
O8 Lu1 Fe1 97.64(13) 2_655 . ?
O1 Lu1 Fe1 106.28(14) . 2_655 ?
O1 Lu1 Fe1 33.71(14) 2_655 2_655 ?
O15 Lu1 Fe1 161.89(14) . 2_655 ?
O15 Lu1 Fe1 71.02(14) 2_655 2_655 ?
O6 Lu1 Fe1 117.54(12) . 2_655 ?
O6 Lu1 Fe1 36.96(12) 2_655 2_655 ?
O8 Lu1 Fe1 97.64(13) . 2_655 ?
O8 Lu1 Fe1 100.00(13) 2_655 2_655 ?
Fe1 Lu1 Fe1 126.97(4) . 2_655 ?
O3 Lu2 O4 107.2(2) . . ?
O3 Lu2 O19 150.5(2) . . ?
O4 Lu2 O19 87.9(2) . . ?
O3 Lu2 O18 83.38(19) . . ?
O4 Lu2 O18 150.1(2) . . ?
O19 Lu2 O18 96.11(19) . . ?
O3 Lu2 O9 70.08(18) . . ?
O4 Lu2 O9 81.92(18) . . ?
O19 Lu2 O9 138.48(19) . . ?
O18 Lu2 O9 75.51(19) . . ?
O3 Lu2 O12 86.09(18) . . ?
O4 Lu2 O12 68.15(18) . . ?
O19 Lu2 O12 76.04(18) . . ?
O18 Lu2 O12 141.56(19) . . ?
O9 Lu2 O12 134.12(17) . . ?
O3 Lu2 O14 78.8(2) . . ?
O4 Lu2 O14 133.24(18) . . ?
O19 Lu2 O14 72.6(2) . . ?
O18 Lu2 O14 75.63(19) . . ?
O9 Lu2 O14 139.45(19) . . ?
O12 Lu2 O14 66.07(18) . . ?
O3 Lu2 O11 134.54(17) . . ?
O4 Lu2 O11 76.51(19) . . ?
O19 Lu2 O11 72.87(19) . . ?
O18 Lu2 O11 76.40(19) . . ?
O9 Lu2 O11 65.62(17) . . ?
O12 Lu2 O11 133.19(17) . . ?
O14 Lu2 O11 132.2(2) . . ?
O3 Lu2 Fe2 33.99(13) . . ?
O4 Lu2 Fe2 102.90(14) . . ?
O19 Lu2 Fe2 165.94(13) . . ?
O18 Lu2 Fe2 70.06(13) . . ?
O9 Lu2 Fe2 37.42(13) . . ?
O12 Lu2 Fe2 116.20(12) . . ?
O14 Lu2 Fe2 105.17(14) . . ?
O11 Lu2 Fe2 100.56(12) . . ?
O3 Lu2 Fe3 108.30(13) . . ?
O4 Lu2 Fe3 33.52(13) . . ?
O19 Lu2 Fe3 70.57(13) . . ?
O18 Lu2 Fe3 166.67(13) . . ?
O9 Lu2 Fe3 114.02(13) . . ?
O12 Lu2 Fe3 37.33(13) . . ?
O14 Lu2 Fe3 99.86(13) . . ?
O11 Lu2 Fe3 98.58(13) . . ?
Fe2 Lu2 Fe3 123.24(3) . . ?
O1 Fe1 O10 103.1(2) . . ?
O1 Fe1 O2 91.5(2) . . ?
O10 Fe1 O2 88.1(2) . . ?
O1 Fe1 O6 78.7(2) . . ?
O10 Fe1 O6 167.7(2) . . ?
O2 Fe1 O6 104.0(2) . . ?
O1 Fe1 O16 98.2(2) . . ?
O10 Fe1 O16 81.7(2) . . ?
O2 Fe1 O16 167.3(2) . . ?
O6 Fe1 O16 86.1(2) . . ?
O1 Fe1 N1 158.6(2) . . ?
O10 Fe1 N1 95.7(3) . . ?
O2 Fe1 N1 79.0(2) . . ?
O6 Fe1 N1 85.0(2) . . ?
O16 Fe1 N1 94.4(2) . . ?
O1 Fe1 Lu1 39.06(15) . . ?
O10 Fe1 Lu1 133.19(18) . . ?
O2 Fe1 Lu1 112.83(15) . . ?
O6 Fe1 Lu1 43.41(14) . . ?
O16 Fe1 Lu1 79.84(16) . . ?
N1 Fe1 Lu1 128.19(18) . . ?
O3 Fe2 O7 102.2(2) . . ?
O3 Fe2 O2 94.8(2) . . ?
O7 Fe2 O2 88.9(2) . . ?
O3 Fe2 O17 94.4(2) . . ?
O7 Fe2 O17 84.4(2) . . ?
O2 Fe2 O17 169.6(2) . . ?
O3 Fe2 O9 80.9(2) . . ?
O7 Fe2 O9 168.5(2) . . ?
O2 Fe2 O9 102.0(2) . . ?
O17 Fe2 O9 84.3(2) . . ?
O3 Fe2 N2 162.1(2) . . ?
O7 Fe2 N2 94.1(3) . . ?
O2 Fe2 N2 78.0(2) . . ?
O17 Fe2 N2 94.6(2) . . ?
O9 Fe2 N2 84.6(2) . . ?
O3 Fe2 Lu2 39.48(14) . . ?
O7 Fe2 Lu2 136.43(17) . . ?
O2 Fe2 Lu2 109.74(15) . . ?
O17 Fe2 Lu2 80.53(16) . . ?
O9 Fe2 Lu2 43.08(13) . . ?
N2 Fe2 Lu2 127.58(19) . . ?
O4 Fe3 O5 94.0(2) . . ?
O4 Fe3 O13 105.0(2) . 2_655 ?
O5 Fe3 O13 85.38(19) . 2_655 ?
O4 Fe3 O12 79.5(2) . . ?
O5 Fe3 O12 108.54(18) . . ?
O13 Fe3 O12 165.3(2) 2_655 . ?
O4 Fe3 O20 96.9(2) . . ?
O5 Fe3 O20 163.7(2) . . ?
O13 Fe3 O20 80.1(2) 2_655 . ?
O12 Fe3 O20 85.5(2) . . ?
O4 Fe3 N3 158.6(2) . . ?
O5 Fe3 N3 77.78(19) . . ?
O13 Fe3 N3 94.2(2) 2_655 . ?
O12 Fe3 N3 84.4(2) . . ?
O20 Fe3 N3 95.8(2) . . ?
O4 Fe3 Lu2 39.12(15) . . ?
O5 Fe3 Lu2 116.50(17) . . ?
O13 Fe3 Lu2 134.49(16) 2_655 . ?
O12 Fe3 Lu2 43.68(14) . . ?
O20 Fe3 Lu2 79.36(15) . . ?
N3 Fe3 Lu2 127.97(18) . . ?
C1 O1 Fe1 120.6(5) . . ?
C1 O1 Lu1 131.9(5) . . ?
Fe1 O1 Lu1 107.2(2) . . ?
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 . . ?
C2 O2 Fe1 117.0(6) . . ?
C2 O2 Fe2 125.4(6) . . ?
Fe1 O2 Fe2 108.9(2) . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 O3 Fe2 117.4(5) . . ?
C3 O3 Lu2 130.6(5) . . ?
Fe2 O3 Lu2 106.5(2) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 O4 Fe3 118.9(5) . . ?
C4 O4 Lu2 132.7(5) . . ?
Fe3 O4 Lu2 107.4(2) . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 O5 Fe3 124.1(13) . . ?
C5 O5 Fe3 119.5(12) . 2_655 ?
Fe3 O5 Fe3 113.8(3) . 2_655 ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O6 Fe1 126.1(5) . . ?
C6 O6 Lu1 122.5(4) . . ?
Fe1 O6 Lu1 99.6(2) . . ?
O6 C6 C7 118.5(7) . . ?
O6 C6 C11 123.6(7) . . ?
C7 C6 C11 117.9(7) . . ?
C8 C7 O8 124.3(7) . . ?
C8 C7 C6 122.1(8) . . ?
O8 C7 C6 113.5(7) . . ?
C7 C8 C9 119.4(8) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 120.3(8) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.1(8) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 119.1(7) . . ?
C10 C11 C12 116.8(7) . . ?
C6 C11 C12 124.1(7) . . ?
N1 C12 C11 121.7(7) . . ?
N1 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 N1 O7 115.0(6) . . ?
C12 N1 Fe1 130.8(5) . . ?
O7 N1 Fe1 113.9(5) . . ?
N1 O7 Fe2 114.7(4) . . ?
C7 O8 C13 115.2(7) . . ?
C7 O8 Lu1 117.8(5) . . ?
C13 O8 Lu1 126.6(6) . . ?
O8 C13 H13A 109.5 . . ?
O8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 O9 Fe2 124.0(4) . . ?
C14 O9 Lu2 122.3(4) . . ?
Fe2 O9 Lu2 99.5(2) . . ?
O9 C14 C15 117.9(6) . . ?
O9 C14 C19 124.6(6) . . ?
C15 C14 C19 117.5(7) . . ?
C14 C15 C16 122.4(7) . . ?
C14 C15 O11 115.4(7) . . ?
C16 C15 O11 122.1(7) . . ?
C15 C16 C17 118.9(8) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 119.6(8) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 121.5(8) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C14 119.9(7) . . ?
C18 C19 C20 116.7(7) . . ?
C14 C19 C20 123.2(7) . . ?
N2 C20 C19 122.2(7) . . ?
N2 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 N2 O10 115.3(6) . . ?
C20 N2 Fe2 128.8(5) . . ?
O10 N2 Fe2 115.9(5) . . ?
N2 O10 Fe1 114.4(4) . . ?
C15 O11 C21 115.9(7) . . ?
C15 O11 Lu2 115.3(4) . . ?
C21 O11 Lu2 128.1(5) . . ?
O11 C21 H21A 109.5 . . ?
O11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O12 Fe3 123.3(4) . . ?
C22 O12 Lu2 120.8(4) . . ?
Fe3 O12 Lu2 99.0(2) . . ?
O12 C22 C23 119.5(6) . . ?
O12 C22 C27 123.7(7) . . ?
C23 C22 C27 116.8(7) . . ?
C24 C23 O14 122.6(7) . . ?
C24 C23 C22 123.0(8) . . ?
O14 C23 C22 114.3(6) . . ?
C23 C24 C25 119.0(9) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 119.9(9) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.1(9) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 120.2(8) . . ?
C26 C27 C28 116.7(7) . . ?
C22 C27 C28 123.1(7) . . ?
N3 C28 C27 123.4(7) . . ?
N3 C28 H28A 118.3 . . ?
C27 C28 H28A 118.3 . . ?
C28 N3 O13 116.8(6) . . ?
C28 N3 Fe3 128.4(5) . . ?
O13 N3 Fe3 114.8(4) . . ?
N3 O13 Fe3 117.3(4) . 2_655 ?
C23 O14 C29A 115.5(8) . . ?
C23 O14 C29B 114.5(12) . . ?
C23 O14 Lu2 116.4(4) . . ?
C29A O14 Lu2 128.0(7) . . ?
C29B O14 Lu2 122.2(11) . . ?
O14 C29A H29A 109.5 . . ?
O14 C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
O14 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
O14 C29B H29D 109.5 . . ?
O14 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
O14 C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C30 O15 Lu1 132.1(5) . . ?
C30 O16 Fe1 127.5(5) . . ?
O15 C30 O16 124.8(8) . . ?
O15 C30 C31 117.2(7) . . ?
O16 C30 C31 118.0(7) . . ?
C32 C31 C36 119.0(9) . . ?
C32 C31 C30 120.9(8) . . ?
C36 C31 C30 120.0(8) . . ?
C31 C32 C33 120.3(11) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 120.2(12) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 121.3(10) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 119.4(11) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 119.7(11) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C37 O17 Fe2 127.2(6) . . ?
C37 O18 Lu2 133.3(5) . . ?
O18 C37 O17 128.7(8) . . ?
O18 C37 C38B 114.3(12) . . ?
O17 C37 C38B 116.3(12) . . ?
O18 C37 C38A 120.9(11) . . ?
O17 C37 C38A 109.1(11) . . ?
C39A C38A C43A 120.0 . . ?
C39A C38A C37 126.2(16) . . ?
C43A C38A C37 113.5(16) . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A C38A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C38A C43A H43A 120.0 . . ?
C39B C38B C43B 120.0 . . ?
C39B C38B C37 116.8(17) . . ?
C43B C38B C37 123.2(17) . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C42B C43B C38B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C38B C43B H43B 120.0 . . ?
C44 O19 Lu2 134.5(5) . . ?
C44 O20 Fe3 129.6(5) . . ?
O19 C44 O20 125.8(7) . . ?
O19 C44 C45 116.4(7) . . ?
O20 C44 C45 117.7(7) . . ?
C50 C45 C46 119.1(8) . . ?
C50 C45 C44 120.2(8) . . ?
C46 C45 C44 120.4(8) . . ?
C47 C46 C45 120.6(10) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 120.0(10) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.5(9) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C50 C49 C48 118.4(12) . . ?
C50 C49 H49 120.8 . . ?
C48 C49 H49 120.8 . . ?
C45 C50 C49 121.3(11) . . ?
C45 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C62 O62 H62 109.5 . . ?
O62 C62 H62A 109.5 . . ?
O62 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O62 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O62 H62 O10 0.84 2.00 2.777(9) 153.4 .

_refine_diff_density_max         0.897
_refine_diff_density_min         -3.139
_refine_diff_density_rms         0.205




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ik1798_sq
_database_code_depnum_ccdc_archive 'CCDC 1430765'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 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         'C99 H99 Fe6 N6 O39 Y3, 2(H2 O), 9(C H4 O)'
_chemical_formula_sum            'C108 H139 Fe6 N6 O50 Y3'
_chemical_formula_weight         2923.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.172(4)
_cell_length_b                   25.835(3)
_cell_length_c                   20.884(3)
_cell_angle_alpha                90
_cell_angle_beta                 125.552(9)
_cell_angle_gamma                90
_cell_volume                     12805(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8510
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      22.89

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             6008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.090
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_process_details   
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector, ω-scans'
_diffrn_detector_area_resol_mean 6.667
_diffrn_reflns_number            24944
_diffrn_reflns_av_unetI/netI     0.1287
_diffrn_reflns_av_R_equivalents  0.1258
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.116
_diffrn_reflns_theta_max         21.965
_diffrn_reflns_theta_full        21.965
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7807
_reflns_number_gt                4379
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 No significant intensity could be measured at resolutions higher
 than 0.95 Angstrom (2θ = 43.9 degrees), so the data were
 truncated at this point.

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

_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0946P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7807
_refine_ls_number_parameters     690
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.1918
_refine_ls_wR_factor_gt          0.1724
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.971
_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
Y1 Y 0.5000 0.27462(6) 0.7500 0.0509(4) Uani 1 2 d S T P . .
Y2 Y 0.33640(4) 0.57184(4) 0.73109(7) 0.0456(3) Uani 1 1 d . . . . .
Fe1 Fe 0.39169(6) 0.33306(6) 0.73819(10) 0.0473(4) Uani 1 1 d . . . . .
Fe2 Fe 0.32955(6) 0.44064(6) 0.72824(9) 0.0455(4) Uani 1 1 d . . . . .
Fe3 Fe 0.44148(6) 0.63944(6) 0.74514(9) 0.0463(4) Uani 1 1 d . . . . .
O1 O 0.4731(3) 0.3274(3) 0.8075(4) 0.0508(18) Uani 1 1 d . . . . .
C1 C 0.5034(4) 0.3511(5) 0.8826(7) 0.065(3) Uani 1 1 d . . . . .
H1A H 0.4960 0.3325 0.9167 0.097 Uiso 1 1 calc R U . . .
H1B H 0.4914 0.3872 0.8773 0.097 Uiso 1 1 calc R U . . .
H1C H 0.5438 0.3499 0.9060 0.097 Uiso 1 1 calc R U . . .
O2 O 0.3956(3) 0.4104(2) 0.7375(4) 0.0426(17) Uani 1 1 d D . . . .
C2A C 0.4189(7) 0.4303(6) 0.6999(10) 0.045(4) Uiso 0.66 1 d D . P A 1
H2A1 H 0.4511 0.4090 0.7131 0.068 Uiso 0.66 1 calc R U P A 1
H2A2 H 0.3904 0.4299 0.6428 0.068 Uiso 0.66 1 calc R U P A 1
H2A3 H 0.4315 0.4659 0.7174 0.068 Uiso 0.66 1 calc R U P A 1
C2B C 0.4374(11) 0.4395(11) 0.743(2) 0.049(8) Uiso 0.34 1 d D . P A 2
H2B1 H 0.4657 0.4164 0.7469 0.073 Uiso 0.34 1 calc R U P A 2
H2B2 H 0.4209 0.4612 0.6959 0.073 Uiso 0.34 1 calc R U P A 2
H2B3 H 0.4554 0.4616 0.7897 0.073 Uiso 0.34 1 calc R U P A 2
O3 O 0.3212(2) 0.4988(2) 0.6623(4) 0.0431(16) Uani 1 1 d . . . . .
C3 C 0.2857(5) 0.4919(5) 0.5785(7) 0.065(3) Uani 1 1 d . . . . .
H3A H 0.2462 0.4961 0.5589 0.097 Uiso 1 1 calc R U . . .
H3B H 0.2914 0.4571 0.5654 0.097 Uiso 1 1 calc R U . . .
H3C H 0.2954 0.5178 0.5537 0.097 Uiso 1 1 calc R U . . .
O4 O 0.4293(3) 0.5892(3) 0.8035(4) 0.0482(18) Uani 1 1 d . . . . .
C4 C 0.4735(5) 0.5768(5) 0.8842(7) 0.077(4) Uani 1 1 d . . . . .
H4A H 0.4693 0.5980 0.9193 0.115 Uiso 1 1 calc R U . . .
H4B H 0.5102 0.5838 0.8943 0.115 Uiso 1 1 calc DR U . . .
H4C H 0.4712 0.5401 0.8939 0.115 Uiso 1 1 calc R U . . .
O5 O 0.5000 0.5955(4) 0.7500 0.048(3) Uani 1 2 d DS T P . .
C5 C 0.5111(8) 0.5449(6) 0.7732(10) 0.045(5) Uiso 0.5 1 d D . P B -1
H5A H 0.5415 0.5322 0.7704 0.068 Uiso 0.5 1 calc R U P B -1
H5B H 0.5225 0.5420 0.8275 0.068 Uiso 0.5 1 calc DR U P B -1
H5C H 0.4771 0.5241 0.7385 0.068 Uiso 0.5 1 calc R U P B -1
O6 O 0.4087(3) 0.3103(3) 0.6611(4) 0.0480(18) Uani 1 1 d . . . . .
C6 C 0.3712(4) 0.2900(4) 0.5895(7) 0.046(3) Uani 1 1 d . . . . .
C7 C 0.3910(5) 0.2544(4) 0.5603(7) 0.057(3) Uani 1 1 d . . . . .
C8 C 0.3557(6) 0.2330(5) 0.4848(8) 0.073(4) Uani 1 1 d . . . . .
H8 H 0.3697 0.2086 0.4659 0.088 Uiso 1 1 calc R U . . .
C9 C 0.2998(5) 0.2485(5) 0.4386(7) 0.068(4) Uani 1 1 d . . . . .
H9 H 0.2753 0.2352 0.3867 0.082 Uiso 1 1 calc R U . . .
C10 C 0.2798(5) 0.2817(5) 0.4657(8) 0.068(4) Uani 1 1 d . . . . .
H10 H 0.2412 0.2912 0.4333 0.082 Uiso 1 1 calc R U . . .
C11 C 0.3149(4) 0.3026(4) 0.5409(7) 0.050(3) Uani 1 1 d . . . . .
C12 C 0.2872(5) 0.3393(4) 0.5661(8) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.2511 0.3533 0.5275 0.068 Uiso 1 1 calc R U . . .
N1 N 0.3119(3) 0.3515(3) 0.6383(6) 0.046(2) Uani 1 1 d . . . . .
O7 O 0.2830(3) 0.3874(3) 0.6514(4) 0.0532(19) Uani 1 1 d . . . . .
O8 O 0.4477(3) 0.2423(3) 0.6119(5) 0.063(2) Uani 1 1 d . . . . .
C13 C 0.4722(6) 0.2125(8) 0.5788(10) 0.140(8) Uani 1 1 d . . . . .
H13A H 0.4599 0.2273 0.5279 0.210 Uiso 1 1 calc R U . . .
H13B H 0.4597 0.1764 0.5714 0.210 Uiso 1 1 calc R U . . .
H13C H 0.5134 0.2139 0.6149 0.210 Uiso 1 1 calc R U . . .
O9 O 0.3660(3) 0.4973(3) 0.8126(4) 0.0440(16) Uani 1 1 d . . . . .
C14 C 0.3679(4) 0.4978(4) 0.8787(6) 0.043(2) Uani 1 1 d . . . . .
C15 C 0.3665(4) 0.5450(4) 0.9113(6) 0.049(3) Uani 1 1 d . . . . .
C16 C 0.3698(4) 0.5477(4) 0.9780(6) 0.052(3) Uani 1 1 d . . . . .
H16 H 0.3670 0.5804 0.9965 0.062 Uiso 1 1 calc R U . . .
C17 C 0.3771(5) 0.5035(5) 1.0199(8) 0.066(3) Uani 1 1 d . . . . .
H17 H 0.3816 0.5057 1.0687 0.079 Uiso 1 1 calc R U . . .
C18 C 0.3780(5) 0.4558(5) 0.9908(7) 0.057(3) Uani 1 1 d . . . . .
H18 H 0.3821 0.4252 1.0189 0.068 Uiso 1 1 calc R U . . .
C19 C 0.3729(4) 0.4520(4) 0.9189(7) 0.053(3) Uani 1 1 d . . . . .
C20 C 0.3759(4) 0.4005(4) 0.8933(8) 0.054(3) Uani 1 1 d . . . . .
H20 H 0.3890 0.3727 0.9298 0.064 Uiso 1 1 calc R U . . .
N2 N 0.3617(3) 0.3910(3) 0.8242(6) 0.045(2) Uani 1 1 d . . . . .
O10 O 0.3719(3) 0.3403(3) 0.8130(4) 0.0541(19) Uani 1 1 d . . . . .
O11 O 0.3602(3) 0.5879(3) 0.8662(4) 0.0488(18) Uani 1 1 d . . . . .
C21 C 0.3742(7) 0.6371(5) 0.9068(8) 0.095(5) Uani 1 1 d . . . . .
H21A H 0.4096 0.6338 0.9594 0.143 Uiso 1 1 calc R U . . .
H21B H 0.3440 0.6475 0.9117 0.143 Uiso 1 1 calc R U . . .
H21C H 0.3786 0.6635 0.8769 0.143 Uiso 1 1 calc R U . . .
O12 O 0.3643(3) 0.6105(3) 0.6548(4) 0.0488(18) Uani 1 1 d . . . . .
C22 C 0.3273(4) 0.6370(4) 0.5895(7) 0.052(3) Uani 1 1 d . . . . .
C23 C 0.2699(5) 0.6317(5) 0.5557(8) 0.071(4) Uani 1 1 d . . . . .
C24 C 0.2292(5) 0.6563(6) 0.4852(9) 0.094(5) Uani 1 1 d . . . . .
H24 H 0.1904 0.6517 0.4630 0.113 Uiso 1 1 calc R U . . .
C25 C 0.2453(6) 0.6873(7) 0.4476(10) 0.108(6) Uani 1 1 d . . . . .
H25 H 0.2176 0.7037 0.3994 0.130 Uiso 1 1 calc R U . . .
C26 C 0.3018(6) 0.6944(6) 0.4803(8) 0.084(4) Uani 1 1 d . . . . .
H26 H 0.3127 0.7154 0.4538 0.101 Uiso 1 1 calc R U . . .
C27 C 0.3435(4) 0.6709(4) 0.5523(7) 0.053(3) Uani 1 1 d . . . . .
C28 C 0.4018(5) 0.6806(4) 0.5819(7) 0.050(3) Uani 1 1 d . . . . .
H28A H 0.4098 0.6942 0.5471 0.060 Uiso 1 1 calc R U . . .
N3 N 0.4426(4) 0.6712(3) 0.6534(6) 0.048(2) Uani 1 1 d . . . . .
O13 O 0.4957(3) 0.6825(3) 0.6733(4) 0.0512(19) Uani 1 1 d . . . . .
O14 O 0.2567(3) 0.6003(3) 0.5968(5) 0.061(2) Uani 1 1 d D . . . .
C29A C 0.1968(6) 0.5856(8) 0.5542(12) 0.058(5) Uiso 0.59 1 d D . P C 1
H29A H 0.1919 0.5636 0.5880 0.086 Uiso 0.59 1 calc R U P C 1
H29B H 0.1738 0.6169 0.5402 0.086 Uiso 0.59 1 calc R U P C 1
H29C H 0.1850 0.5666 0.5063 0.086 Uiso 0.59 1 calc R U P C 1
C29B C 0.2000(9) 0.6114(13) 0.5762(19) 0.066(9) Uiso 0.41 1 d D . P C 2
H29D H 0.1922 0.5886 0.6062 0.099 Uiso 0.41 1 calc R U P C 2
H29E H 0.1983 0.6476 0.5889 0.099 Uiso 0.41 1 calc R U P C 2
H29F H 0.1719 0.6056 0.5198 0.099 Uiso 0.41 1 calc R U P C 2
O15 O 0.4396(3) 0.2127(3) 0.7405(5) 0.065(2) Uani 1 1 d . . . . .
O16 O 0.3724(3) 0.2570(3) 0.7404(5) 0.056(2) Uani 1 1 d . . . . .
C30 C 0.3918(5) 0.2179(5) 0.7287(8) 0.063(3) Uani 1 1 d . . . . .
C31 C 0.3562(5) 0.1694(4) 0.7002(8) 0.062(3) Uani 1 1 d . . . . .
C32 C 0.3629(6) 0.1317(5) 0.6594(9) 0.083(4) Uani 1 1 d . . . . .
H32 H 0.3918 0.1349 0.6517 0.100 Uiso 1 1 calc R U . . .
C33 C 0.3273(6) 0.0892(6) 0.6297(12) 0.116(6) Uani 1 1 d . . . . .
H33 H 0.3316 0.0640 0.6005 0.139 Uiso 1 1 calc R U . . .
C34 C 0.2860(7) 0.0826(7) 0.6413(13) 0.121(7) Uani 1 1 d . . . . .
H34 H 0.2622 0.0531 0.6204 0.145 Uiso 1 1 calc R U . . .
C35 C 0.2791(6) 0.1192(7) 0.6837(12) 0.116(7) Uani 1 1 d . . . . .
H35 H 0.2510 0.1142 0.6927 0.139 Uiso 1 1 calc R U . . .
C36 C 0.3138(5) 0.1644(5) 0.7138(9) 0.082(4) Uani 1 1 d . . . . .
H36 H 0.3088 0.1901 0.7417 0.099 Uiso 1 1 calc R U . . .
O17 O 0.2578(3) 0.4572(3) 0.7216(4) 0.055(2) Uani 1 1 d . . . . .
O18 O 0.2573(3) 0.5448(3) 0.7219(4) 0.0484(18) Uani 1 1 d . . . . .
C37 C 0.2383(5) 0.5009(5) 0.7218(7) 0.063(3) Uani 1 1 d D U . . .
C38A C 0.1901(17) 0.4929(16) 0.740(2) 0.181(10) Uiso 0.5 1 d DG U P D 1
C39A C 0.1962(11) 0.4597(12) 0.797(2) 0.174(16) Uiso 0.5 1 d G U P D 1
H39A H 0.2301 0.4407 0.8300 0.209 Uiso 0.5 1 calc R U P D 1
C40A C 0.1527(14) 0.4543(11) 0.8057(17) 0.118(11) Uiso 0.5 1 d G U P D 1
H40A H 0.1568 0.4316 0.8446 0.142 Uiso 0.5 1 calc R U P D 1
C41A C 0.1030(11) 0.4822(15) 0.758(2) 0.23(2) Uiso 0.5 1 d G U P D 1
H41A H 0.0733 0.4785 0.7635 0.281 Uiso 0.5 1 calc R U P D 1
C42A C 0.0969(15) 0.5154(15) 0.701(2) 0.25(2) Uiso 0.5 1 d G U P D 1
H42A H 0.0630 0.5344 0.6678 0.304 Uiso 0.5 1 calc R U P D 1
C43A C 0.140(2) 0.5207(14) 0.692(2) 0.282(18) Uiso 0.5 1 d G U P D 1
H43A H 0.1362 0.5435 0.6531 0.338 Uiso 0.5 1 calc R U P D 1
C38B C 0.1695(12) 0.516(2) 0.676(3) 0.181(10) Uiso 0.5 1 d DG U P D 2
C39B C 0.134(3) 0.4765(17) 0.627(3) 0.37(3) Uiso 0.5 1 d G U P D 2
H39B H 0.1495 0.4453 0.6227 0.448 Uiso 0.5 1 calc R U P D 2
C40B C 0.076(3) 0.483(3) 0.584(3) 0.41(3) Uiso 0.5 1 d G U P D 2
H40B H 0.0517 0.4555 0.5501 0.496 Uiso 0.5 1 calc R U P D 2
C41B C 0.0533(11) 0.528(3) 0.589(3) 0.34(3) Uiso 0.5 1 d G U P D 2
H41B H 0.0136 0.5323 0.5600 0.413 Uiso 0.5 1 calc R U P D 2
C42B C 0.089(3) 0.568(2) 0.638(4) 0.28(2) Uiso 0.5 1 d G U P D 2
H42B H 0.0734 0.5989 0.6424 0.342 Uiso 0.5 1 calc R U P D 2
C43B C 0.147(2) 0.5617(18) 0.682(3) 0.29(2) Uiso 0.5 1 d G U P D 2
H43B H 0.1711 0.5888 0.7150 0.353 Uiso 0.5 1 calc R U P D 2
O19 O 0.3247(3) 0.6581(3) 0.7377(5) 0.057(2) Uani 1 1 d . . . . .
O20 O 0.3977(3) 0.6991(3) 0.7506(5) 0.055(2) Uani 1 1 d . . . . .
C44 C 0.3516(5) 0.6981(5) 0.7457(7) 0.060(3) Uani 1 1 d . . . . .
C45 C 0.3310(5) 0.7487(4) 0.7542(8) 0.067(4) Uani 1 1 d . . . . .
C46 C 0.2770(5) 0.7519(5) 0.7351(8) 0.073(4) Uani 1 1 d . . . . .
H46 H 0.2531 0.7224 0.7150 0.088 Uiso 1 1 calc R U . . .
C47 C 0.2577(6) 0.7981(6) 0.7451(9) 0.082(5) Uani 1 1 d . . . . .
H47 H 0.2209 0.8000 0.7332 0.098 Uiso 1 1 calc R U . . .
C48 C 0.2909(9) 0.8400(6) 0.7718(13) 0.127(7) Uani 1 1 d . . . . .
H48 H 0.2766 0.8716 0.7766 0.153 Uiso 1 1 calc R U . . .
C49 C 0.3458(9) 0.8389(6) 0.7926(16) 0.167(11) Uani 1 1 d . . . . .
H49 H 0.3699 0.8682 0.8141 0.201 Uiso 1 1 calc R U . . .
C50 C 0.3633(7) 0.7903(5) 0.7794(11) 0.101(5) Uani 1 1 d . . . . .
H50 H 0.3994 0.7882 0.7891 0.121 Uiso 1 1 calc R U . . .
O61A O 0.4854(11) 0.2603(10) 0.4282(16) 0.139(9) Uiso 0.5 1 d . . P . 1
O61B O 0.5162(14) 0.2149(13) 0.359(2) 0.183(12) Uiso 0.5 1 d . . P . 2
O62 O 0.4064(7) 0.2706(5) 0.9314(9) 0.144(5) Uani 1 1 d . . . . .
H62 H 0.3773 0.2891 0.9089 0.217 Uiso 1 1 calc R U . . .
C62 C 0.3905(10) 0.2170(8) 0.9181(13) 0.148(8) Uani 1 1 d . . . . .
H62A H 0.4113 0.1985 0.9685 0.222 Uiso 1 1 calc R U . . .
H62B H 0.3994 0.2019 0.8835 0.222 Uiso 1 1 calc R U . . .
H62C H 0.3500 0.2140 0.8933 0.222 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.239(7) . ?
Y1 O1 2.239(7) 2_656 ?
Y1 O15 2.303(7) . ?
Y1 O15 2.303(7) 2_656 ?
Y1 O6 2.375(7) 2_656 ?
Y1 O6 2.375(7) . ?
Y1 O8 2.495(8) 2_656 ?
Y1 O8 2.495(8) . ?
Y1 Fe1 3.3789(16) . ?
Y1 Fe1 3.3790(16) 2_656 ?
Y2 O4 2.251(6) . ?
Y2 O3 2.255(7) . ?
Y2 O19 2.270(8) . ?
Y2 O18 2.309(7) . ?
Y2 O9 2.375(7) . ?
Y2 O12 2.389(7) . ?
Y2 O14 2.496(7) . ?
Y2 O11 2.519(7) . ?
Y2 Fe3 3.3892(17) . ?
Y2 Fe2 3.3938(18) . ?
Fe1 O1 1.939(7) . ?
Fe1 O10 1.966(7) . ?
Fe1 O2 2.001(7) . ?
Fe1 O6 2.026(7) . ?
Fe1 O16 2.052(7) . ?
Fe1 N1 2.085(9) . ?
Fe2 O7 1.943(7) . ?
Fe2 O3 1.955(6) . ?
Fe2 O2 1.983(6) . ?
Fe2 O9 2.049(7) . ?
Fe2 O17 2.061(7) . ?
Fe2 N2 2.087(9) . ?
Fe3 O4 1.950(6) . ?
Fe3 O13 1.967(7) 2_656 ?
Fe3 O5 2.003(6) . ?
Fe3 O20 2.046(7) . ?
Fe3 O12 2.061(7) . ?
Fe3 N3 2.102(9) . ?
O1 C1 1.416(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 C2B 1.381(17) . ?
O2 C2A 1.401(13) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
O3 C3 1.436(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C4 1.442(13) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O5 C5 1.367(14) . ?
O5 Fe3 2.003(5) 2_656 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O6 C6 1.344(12) . ?
C6 C11 1.378(14) . ?
C6 C7 1.399(15) . ?
C7 O8 1.386(13) . ?
C7 C8 1.402(16) . ?
C8 C9 1.387(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.335(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.522(15) . ?
C12 N1 1.278(14) . ?
C12 H12 0.9500 . ?
N1 O7 1.384(10) . ?
O8 C13 1.469(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O9 C14 1.350(11) . ?
C14 C19 1.407(14) . ?
C14 C15 1.409(14) . ?
C15 C16 1.343(14) . ?
C15 O11 1.395(12) . ?
C16 C17 1.379(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.423(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.458(16) . ?
C20 N2 1.272(13) . ?
C20 H20 0.9500 . ?
N2 O10 1.391(10) . ?
O11 C21 1.449(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O12 C22 1.334(12) . ?
C22 C23 1.393(15) . ?
C22 C27 1.422(15) . ?
C23 O14 1.388(13) . ?
C23 C24 1.397(17) . ?
C24 C25 1.380(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.409(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.454(14) . ?
C28 N3 1.280(13) . ?
C28 H28A 0.9500 . ?
N3 O13 1.382(10) . ?
O13 Fe3 1.967(7) 2_656 ?
O14 C29B 1.474(19) . ?
O14 C29A 1.476(16) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
O15 C30 1.272(13) . ?
O16 C30 1.250(13) . ?
C30 C31 1.511(16) . ?
C31 C32 1.382(17) . ?
C31 C36 1.425(15) . ?
C32 C33 1.384(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.37(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.39(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.43(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O17 C37 1.263(13) . ?
O18 C37 1.262(13) . ?
C37 C38A 1.67(2) . ?
C37 C38B 1.69(3) . ?
C38A C39A 1.3900 . ?
C38A C43A 1.3900 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9500 . ?
C43A H43A 0.9500 . ?
C38B C39B 1.3900 . ?
C38B C43B 1.3900 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9500 . ?
C43B H43B 0.9500 . ?
O19 C44 1.251(14) . ?
O20 C44 1.287(13) . ?
C44 C45 1.491(16) . ?
C45 C50 1.323(18) . ?
C45 C46 1.384(15) . ?
C46 C47 1.386(17) . ?
C46 H46 0.9500 . ?
C47 C48 1.34(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.39(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.44(2) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
O62 C62 1.43(2) . ?
O62 H62 0.8400 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O1 104.9(4) . 2_656 ?
O1 Y1 O15 88.8(2) . . ?
O1 Y1 O15 150.1(3) 2_656 . ?
O1 Y1 O15 150.1(3) . 2_656 ?
O1 Y1 O15 88.9(2) 2_656 2_656 ?
O15 Y1 O15 92.0(4) . 2_656 ?
O1 Y1 O6 85.9(2) . 2_656 ?
O1 Y1 O6 66.4(2) 2_656 2_656 ?
O15 Y1 O6 142.3(3) . 2_656 ?
O15 Y1 O6 75.4(3) 2_656 2_656 ?
O1 Y1 O6 66.4(2) . . ?
O1 Y1 O6 85.9(2) 2_656 . ?
O15 Y1 O6 75.4(3) . . ?
O15 Y1 O6 142.3(3) 2_656 . ?
O6 Y1 O6 134.4(3) 2_656 . ?
O1 Y1 O8 75.8(3) . 2_656 ?
O1 Y1 O8 130.9(2) 2_656 2_656 ?
O15 Y1 O8 77.9(3) . 2_656 ?
O15 Y1 O8 75.2(3) 2_656 2_656 ?
O6 Y1 O8 64.7(2) 2_656 2_656 ?
O6 Y1 O8 133.4(2) . 2_656 ?
O1 Y1 O8 130.9(2) . . ?
O1 Y1 O8 75.8(3) 2_656 . ?
O15 Y1 O8 75.2(3) . . ?
O15 Y1 O8 77.9(3) 2_656 . ?
O6 Y1 O8 133.4(2) 2_656 . ?
O6 Y1 O8 64.7(2) . . ?
O8 Y1 O8 140.8(4) 2_656 . ?
O1 Y1 Fe1 33.13(17) . . ?
O1 Y1 Fe1 107.03(18) 2_656 . ?
O15 Y1 Fe1 70.58(18) . . ?
O15 Y1 Fe1 162.46(19) 2_656 . ?
O6 Y1 Fe1 117.42(16) 2_656 . ?
O6 Y1 Fe1 36.20(16) . . ?
O8 Y1 Fe1 98.73(16) 2_656 . ?
O8 Y1 Fe1 98.49(16) . . ?
O1 Y1 Fe1 107.03(18) . 2_656 ?
O1 Y1 Fe1 33.13(17) 2_656 2_656 ?
O15 Y1 Fe1 162.47(19) . 2_656 ?
O15 Y1 Fe1 70.58(18) 2_656 2_656 ?
O6 Y1 Fe1 36.21(16) 2_656 2_656 ?
O6 Y1 Fe1 117.42(17) . 2_656 ?
O8 Y1 Fe1 98.49(16) 2_656 2_656 ?
O8 Y1 Fe1 98.73(16) . 2_656 ?
Fe1 Y1 Fe1 126.92(7) . 2_656 ?
O4 Y2 O3 108.0(2) . . ?
O4 Y2 O19 85.9(3) . . ?
O3 Y2 O19 151.6(3) . . ?
O4 Y2 O18 150.5(2) . . ?
O3 Y2 O18 82.9(2) . . ?
O19 Y2 O18 97.1(2) . . ?
O4 Y2 O9 83.4(2) . . ?
O3 Y2 O9 68.5(2) . . ?
O19 Y2 O9 139.2(2) . . ?
O18 Y2 O9 75.2(2) . . ?
O4 Y2 O12 67.7(2) . . ?
O3 Y2 O12 86.7(2) . . ?
O19 Y2 O12 75.6(2) . . ?
O18 Y2 O12 141.4(2) . . ?
O9 Y2 O12 134.0(2) . . ?
O4 Y2 O14 131.9(2) . . ?
O3 Y2 O14 79.7(2) . . ?
O19 Y2 O14 72.8(3) . . ?
O18 Y2 O14 76.3(2) . . ?
O9 Y2 O14 139.2(2) . . ?
O12 Y2 O14 65.4(2) . . ?
O4 Y2 O11 77.0(2) . . ?
O3 Y2 O11 132.6(2) . . ?
O19 Y2 O11 73.9(2) . . ?
O18 Y2 O11 75.8(2) . . ?
O9 Y2 O11 65.3(2) . . ?
O12 Y2 O11 134.4(2) . . ?
O14 Y2 O11 132.9(2) . . ?
O4 Y2 Fe3 33.32(17) . . ?
O3 Y2 Fe3 108.62(15) . . ?
O19 Y2 Fe3 69.47(18) . . ?
O18 Y2 Fe3 166.57(17) . . ?
O9 Y2 Fe3 114.96(14) . . ?
O12 Y2 Fe3 36.93(17) . . ?
O14 Y2 Fe3 98.64(16) . . ?
O11 Y2 Fe3 99.92(15) . . ?
O4 Y2 Fe2 104.25(18) . . ?
O3 Y2 Fe2 33.38(16) . . ?
O19 Y2 Fe2 166.36(18) . . ?
O18 Y2 Fe2 69.55(17) . . ?
O9 Y2 Fe2 36.50(16) . . ?
O12 Y2 Fe2 116.47(16) . . ?
O14 Y2 Fe2 105.50(19) . . ?
O11 Y2 Fe2 99.17(16) . . ?
Fe3 Y2 Fe2 123.87(4) . . ?
O1 Fe1 O10 102.3(3) . . ?
O1 Fe1 O2 91.7(3) . . ?
O10 Fe1 O2 87.4(3) . . ?
O1 Fe1 O6 79.2(3) . . ?
O10 Fe1 O6 168.4(3) . . ?
O2 Fe1 O6 104.0(3) . . ?
O1 Fe1 O16 98.3(3) . . ?
O10 Fe1 O16 82.1(3) . . ?
O2 Fe1 O16 166.8(3) . . ?
O6 Fe1 O16 86.4(3) . . ?
O1 Fe1 N1 159.1(3) . . ?
O10 Fe1 N1 95.7(3) . . ?
O2 Fe1 N1 78.5(3) . . ?
O6 Fe1 N1 85.3(3) . . ?
O16 Fe1 N1 94.6(3) . . ?
O1 Fe1 Y1 39.1(2) . . ?
O10 Fe1 Y1 132.8(2) . . ?
O2 Fe1 Y1 113.03(17) . . ?
O6 Fe1 Y1 43.8(2) . . ?
O16 Fe1 Y1 80.09(19) . . ?
N1 Fe1 Y1 128.9(2) . . ?
O7 Fe2 O3 102.8(3) . . ?
O7 Fe2 O2 88.5(3) . . ?
O3 Fe2 O2 95.0(3) . . ?
O7 Fe2 O9 168.4(3) . . ?
O3 Fe2 O9 81.2(3) . . ?
O2 Fe2 O9 102.1(3) . . ?
O7 Fe2 O17 84.1(3) . . ?
O3 Fe2 O17 95.0(3) . . ?
O2 Fe2 O17 168.7(3) . . ?
O9 Fe2 O17 84.7(3) . . ?
O7 Fe2 N2 93.8(3) . . ?
O3 Fe2 N2 162.0(3) . . ?
O2 Fe2 N2 78.2(3) . . ?
O9 Fe2 N2 84.0(3) . . ?
O17 Fe2 N2 93.7(3) . . ?
O7 Fe2 Y2 136.6(2) . . ?
O3 Fe2 Y2 39.4(2) . . ?
O2 Fe2 Y2 110.38(19) . . ?
O9 Fe2 Y2 43.57(19) . . ?
O17 Fe2 Y2 80.8(2) . . ?
N2 Fe2 Y2 127.5(3) . . ?
O4 Fe3 O13 104.6(3) . 2_656 ?
O4 Fe3 O5 92.9(3) . . ?
O13 Fe3 O5 86.5(2) 2_656 . ?
O4 Fe3 O20 96.9(3) . . ?
O13 Fe3 O20 79.8(3) 2_656 . ?
O5 Fe3 O20 164.8(3) . . ?
O4 Fe3 O12 80.3(3) . . ?
O13 Fe3 O12 165.9(3) 2_656 . ?
O5 Fe3 O12 106.7(2) . . ?
O20 Fe3 O12 86.5(3) . . ?
O4 Fe3 N3 159.2(3) . . ?
O13 Fe3 N3 93.9(3) 2_656 . ?
O5 Fe3 N3 78.6(3) . . ?
O20 Fe3 N3 95.6(3) . . ?
O12 Fe3 N3 84.0(3) . . ?
O4 Fe3 Y2 39.3(2) . . ?
O13 Fe3 Y2 135.0(2) 2_656 . ?
O5 Fe3 Y2 114.4(2) . . ?
O20 Fe3 Y2 80.27(19) . . ?
O12 Fe3 Y2 44.13(19) . . ?
N3 Fe3 Y2 127.9(3) . . ?
C1 O1 Fe1 119.9(6) . . ?
C1 O1 Y1 132.0(6) . . ?
Fe1 O1 Y1 107.7(3) . . ?
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 . . ?
C2B O2 Fe2 123.7(14) . . ?
C2A O2 Fe2 124.1(8) . . ?
C2B O2 Fe1 126.6(14) . . ?
C2A O2 Fe1 114.8(8) . . ?
Fe2 O2 Fe1 109.7(3) . . ?
O2 C2A H2A1 109.5 . . ?
O2 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
O2 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
O2 C2B H2B1 109.5 . . ?
O2 C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
O2 C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C3 O3 Fe2 118.0(6) . . ?
C3 O3 Y2 128.0(6) . . ?
Fe2 O3 Y2 107.2(3) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 O4 Fe3 121.0(6) . . ?
C4 O4 Y2 130.6(6) . . ?
Fe3 O4 Y2 107.3(3) . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 O5 Fe3 125.4(10) . . ?
C5 O5 Fe3 120.4(9) . 2_656 ?
Fe3 O5 Fe3 111.0(5) . 2_656 ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O6 Fe1 125.6(6) . . ?
C6 O6 Y1 122.3(6) . . ?
Fe1 O6 Y1 100.0(3) . . ?
O6 C6 C11 125.2(9) . . ?
O6 C6 C7 117.9(9) . . ?
C11 C6 C7 116.9(11) . . ?
O8 C7 C6 114.7(10) . . ?
O8 C7 C8 123.2(11) . . ?
C6 C7 C8 122.1(11) . . ?
C9 C8 C7 117.7(12) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
C10 C9 C8 121.2(12) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.8(12) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C10 121.2(11) . . ?
C6 C11 C12 122.6(11) . . ?
C10 C11 C12 116.2(10) . . ?
N1 C12 C11 120.9(11) . . ?
N1 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 N1 O7 114.2(9) . . ?
C12 N1 Fe1 131.3(8) . . ?
O7 N1 Fe1 114.2(6) . . ?
N1 O7 Fe2 115.2(5) . . ?
C7 O8 C13 116.1(10) . . ?
C7 O8 Y1 118.3(6) . . ?
C13 O8 Y1 125.6(8) . . ?
O8 C13 H13A 109.5 . . ?
O8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 O9 Fe2 125.3(6) . . ?
C14 O9 Y2 120.5(6) . . ?
Fe2 O9 Y2 99.9(3) . . ?
O9 C14 C19 122.0(9) . . ?
O9 C14 C15 120.4(9) . . ?
C19 C14 C15 117.5(9) . . ?
C16 C15 O11 124.1(10) . . ?
C16 C15 C14 122.8(10) . . ?
O11 C15 C14 113.1(9) . . ?
C15 C16 C17 120.4(11) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 119.7(11) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.5(11) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 118.9(10) . . ?
C14 C19 C20 123.9(10) . . ?
C18 C19 C20 117.2(10) . . ?
N2 C20 C19 122.9(10) . . ?
N2 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 N2 O10 114.2(9) . . ?
C20 N2 Fe2 129.7(7) . . ?
O10 N2 Fe2 116.0(6) . . ?
N2 O10 Fe1 114.4(5) . . ?
C15 O11 C21 114.9(8) . . ?
C15 O11 Y2 117.9(6) . . ?
C21 O11 Y2 126.9(7) . . ?
O11 C21 H21A 109.5 . . ?
O11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O12 Fe3 123.7(6) . . ?
C22 O12 Y2 120.6(6) . . ?
Fe3 O12 Y2 98.9(3) . . ?
O12 C22 C23 119.1(10) . . ?
O12 C22 C27 123.0(9) . . ?
C23 C22 C27 117.8(10) . . ?
O14 C23 C22 115.3(11) . . ?
O14 C23 C24 123.1(11) . . ?
C22 C23 C24 121.5(11) . . ?
C25 C24 C23 120.1(12) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.0(13) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.7(11) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 119.6(10) . . ?
C26 C27 C28 116.7(10) . . ?
C22 C27 C28 123.6(10) . . ?
N3 C28 C27 121.8(10) . . ?
N3 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
C28 N3 O13 115.5(8) . . ?
C28 N3 Fe3 129.8(7) . . ?
O13 N3 Fe3 114.7(6) . . ?
N3 O13 Fe3 117.2(5) . 2_656 ?
C23 O14 C29B 111.9(14) . . ?
C23 O14 C29A 115.8(11) . . ?
C23 O14 Y2 117.0(7) . . ?
C29B O14 Y2 122.6(13) . . ?
C29A O14 Y2 127.1(9) . . ?
O14 C29A H29A 109.5 . . ?
O14 C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
O14 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
O14 C29B H29D 109.5 . . ?
O14 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
O14 C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C30 O15 Y1 129.8(7) . . ?
C30 O16 Fe1 127.4(6) . . ?
O16 C30 O15 128.1(11) . . ?
O16 C30 C31 117.4(10) . . ?
O15 C30 C31 114.5(11) . . ?
C32 C31 C36 120.6(12) . . ?
C32 C31 C30 121.0(11) . . ?
C36 C31 C30 118.4(11) . . ?
C31 C32 C33 119.8(13) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 121.8(16) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 119.7(15) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.6(14) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 117.5(14) . . ?
C31 C36 H36 121.3 . . ?
C35 C36 H36 121.3 . . ?
C37 O17 Fe2 128.8(7) . . ?
C37 O18 Y2 133.5(6) . . ?
O18 C37 O17 127.2(9) . . ?
O18 C37 C38A 122.5(17) . . ?
O17 C37 C38A 109.3(17) . . ?
O18 C37 C38B 100(2) . . ?
O17 C37 C38B 126(2) . . ?
C39A C38A C43A 120.0 . . ?
C39A C38A C37 124(3) . . ?
C43A C38A C37 116(3) . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C43A C38A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C38A C43A H43A 120.0 . . ?
C39B C38B C43B 120.0 . . ?
C39B C38B C37 112(5) . . ?
C43B C38B C37 128(5) . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C41B C42B C43B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C42B C43B C38B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C38B C43B H43B 120.0 . . ?
C44 O19 Y2 135.7(7) . . ?
C44 O20 Fe3 129.6(7) . . ?
O19 C44 O20 124.9(10) . . ?
O19 C44 C45 118.3(10) . . ?
O20 C44 C45 116.7(12) . . ?
C50 C45 C46 119.7(12) . . ?
C50 C45 C44 121.0(11) . . ?
C46 C45 C44 119.3(12) . . ?
C45 C46 C47 120.2(14) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 119.8(12) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 122.5(15) . . ?
C47 C48 H48 118.7 . . ?
C49 C48 H48 118.7 . . ?
C48 C49 C50 115.4(17) . . ?
C48 C49 H49 122.3 . . ?
C50 C49 H49 122.3 . . ?
C45 C50 C49 122.2(14) . . ?
C45 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C62 O62 H62 109.5 . . ?
O62 C62 H62A 109.5 . . ?
O62 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O62 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

_refine_diff_density_max         0.615
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.121




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ik2030
_database_code_depnum_ccdc_archive 'CCDC 1430766'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C99 H93 Cl6 Fe6 Gd3 N6 O39, 8(C H4 O)'
_chemical_formula_sum            'C107 H125 Cl6 Fe6 Gd3 N6 O47'
_chemical_formula_weight         3266.67

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.721(2)
_cell_length_b                   20.6579(18)
_cell_length_c                   26.078(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.610(2)
_cell_angle_gamma                90
_cell_volume                     12560.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18319
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.14

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_F_000             6540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.448
_shelx_estimated_absorpt_T_min   0.615
_shelx_estimated_absorpt_T_max   0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, ω-scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            164194
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.126
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             27572
_reflns_number_gt                23660
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2000)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'

_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)+(0.0393P)²+13.2307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual-space direct methods'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27572
_refine_ls_number_parameters     1621
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.057
_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 0.34112(2) 0.18773(2) 0.54596(2) 0.01602(4) Uani 1 1 d . . . . .
Gd2 Gd 0.22460(2) 0.59051(2) 0.42196(2) 0.01710(4) Uani 1 1 d . . . . .
Gd3 Gd 0.36928(2) 0.53198(2) 0.76536(2) 0.01672(4) Uani 1 1 d . . . . .
Fe1 Fe 0.27185(2) 0.28104(2) 0.44481(2) 0.01620(9) Uani 1 1 d . . . . .
Fe2 Fe 0.22857(2) 0.42639(2) 0.40388(2) 0.01650(9) Uani 1 1 d . . . . .
Fe3 Fe 0.26735(2) 0.65927(2) 0.54307(2) 0.01780(9) Uani 1 1 d . . . . .
Fe4 Fe 0.31722(2) 0.63527(2) 0.66689(2) 0.01702(9) Uani 1 1 d . . . . .
Fe5 Fe 0.39061(2) 0.37183(2) 0.74605(2) 0.01721(9) Uani 1 1 d . . . . .
Fe6 Fe 0.37923(2) 0.24607(2) 0.66952(2) 0.01614(8) Uani 1 1 d . . . . .
O1 O 0.34872(9) 0.26779(10) 0.48590(8) 0.0198(4) Uani 1 1 d . . . . .
C1 C 0.39659(15) 0.29017(18) 0.46491(14) 0.0348(8) Uani 1 1 d . . . . .
H1A H 0.4024 0.2618 0.4362 0.052 Uiso 1 1 calc R U . . .
H1B H 0.4310 0.2896 0.4922 0.052 Uiso 1 1 calc R U . . .
H1C H 0.3893 0.3344 0.4519 0.052 Uiso 1 1 calc R U . . .
O2 O 0.27261(9) 0.37521(10) 0.46390(8) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.31493(19) 0.40837(18) 0.49843(15) 0.0420(10) Uani 1 1 d . . . . .
H2A H 0.3398 0.3772 0.5201 0.063 Uiso 1 1 calc R U . . .
H2B H 0.2968 0.4367 0.5208 0.063 Uiso 1 1 calc R U . . .
H2C H 0.3379 0.4345 0.4786 0.063 Uiso 1 1 calc R U . . .
O3 O 0.20079(9) 0.49027(10) 0.44890(8) 0.0213(4) Uani 1 1 d . . . . .
C3 C 0.17378(16) 0.46961(15) 0.49098(12) 0.0274(7) Uani 1 1 d . . . . .
H3A H 0.1321 0.4735 0.4805 0.041 Uiso 1 1 calc R U . . .
H3B H 0.1869 0.4968 0.5216 0.041 Uiso 1 1 calc R U . . .
H3C H 0.1839 0.4244 0.4995 0.041 Uiso 1 1 calc R U . . .
O4 O 0.30020(9) 0.61773(10) 0.48738(8) 0.0204(4) Uani 1 1 d . . . . .
C4 C 0.35988(15) 0.6238(2) 0.48677(15) 0.0387(9) Uani 1 1 d . . . . .
H4A H 0.3680 0.6676 0.4756 0.058 Uiso 1 1 calc R U . . .
H4B H 0.3709 0.5921 0.4624 0.058 Uiso 1 1 calc R U . . .
H4C H 0.3818 0.6157 0.5219 0.058 Uiso 1 1 calc R U . . .
O5 O 0.30079(9) 0.59365(10) 0.59600(8) 0.0204(4) Uani 1 1 d . . . . .
C5 C 0.3314(3) 0.5389(2) 0.58792(15) 0.0683(17) Uani 1 1 d . . . . .
H5A H 0.3270 0.5306 0.5504 0.102 Uiso 1 1 calc R U . . .
H5B H 0.3168 0.5017 0.6049 0.102 Uiso 1 1 calc R U . . .
H5C H 0.3721 0.5454 0.6027 0.102 Uiso 1 1 calc R U . . .
O6 O 0.29508(9) 0.55685(10) 0.70000(8) 0.0209(4) Uani 1 1 d . . . . .
C6 C 0.23939(14) 0.52966(17) 0.68291(13) 0.0282(7) Uani 1 1 d . . . . .
H6A H 0.2104 0.5584 0.6929 0.042 Uiso 1 1 calc R U . . .
H6B H 0.2373 0.4872 0.6992 0.042 Uiso 1 1 calc R U . . .
H6C H 0.2323 0.5247 0.6449 0.042 Uiso 1 1 calc R U . . .
O7 O 0.41537(9) 0.45612(10) 0.72432(8) 0.0210(4) Uani 1 1 d . . . . .
C7 C 0.45718(15) 0.46000(15) 0.69177(13) 0.0263(7) Uani 1 1 d . . . . .
H7A H 0.4924 0.4382 0.7088 0.039 Uiso 1 1 calc R U . . .
H7B H 0.4656 0.5056 0.6858 0.039 Uiso 1 1 calc R U . . .
H7C H 0.4425 0.4390 0.6583 0.039 Uiso 1 1 calc R U . . .
O8 O 0.36436(9) 0.34083(10) 0.67303(8) 0.0194(4) Uani 1 1 d . . . . .
C8 C 0.3263(2) 0.37755(19) 0.63798(18) 0.0657(16) Uani 1 1 d . . . . .
H8A H 0.3153 0.3535 0.6052 0.099 Uiso 1 1 calc R U . . .
H8B H 0.3446 0.4184 0.6312 0.099 Uiso 1 1 calc R U . . .
H8C H 0.2920 0.3866 0.6527 0.099 Uiso 1 1 calc R U . . .
O9 O 0.31092(9) 0.23119(10) 0.61688(8) 0.0188(4) Uani 1 1 d . . . . .
C9 C 0.25545(13) 0.24124(16) 0.62960(12) 0.0235(6) Uani 1 1 d . . . . .
H9A H 0.2368 0.1993 0.6321 0.035 Uiso 1 1 calc R U . . .
H9B H 0.2321 0.2674 0.6023 0.035 Uiso 1 1 calc R U . . .
H9C H 0.2595 0.2639 0.6631 0.035 Uiso 1 1 calc R U . . .
O10 O 0.25022(9) 0.22908(9) 0.50491(7) 0.0178(4) Uani 1 1 d . . . . .
C10 C 0.20097(13) 0.19836(14) 0.50579(11) 0.0179(6) Uani 1 1 d . . . . .
C11 C 0.20202(13) 0.13874(14) 0.53255(11) 0.0204(6) Uani 1 1 d . . . . .
O11 O 0.25678(9) 0.11387(10) 0.55206(8) 0.0203(4) Uani 1 1 d . . . . .
C17 C 0.26255(15) 0.04646(14) 0.53843(13) 0.0248(7) Uani 1 1 d . . . . .
H17A H 0.2395 0.0195 0.5576 0.037 Uiso 1 1 calc R U . . .
H17B H 0.3029 0.0336 0.5476 0.037 Uiso 1 1 calc R U . . .
H17C H 0.2492 0.0407 0.5008 0.037 Uiso 1 1 calc R U . . .
C12 C 0.15262(15) 0.10792(16) 0.54014(13) 0.0276(7) Uani 1 1 d . . . . .
H12A H 0.1549 0.0688 0.5595 0.033 Uiso 1 1 calc R U . . .
C13 C 0.09975(15) 0.13441(16) 0.51930(13) 0.0287(7) Uani 1 1 d . . . . .
H13A H 0.0655 0.1138 0.5248 0.034 Uiso 1 1 calc R U . . .
C14 C 0.09686(14) 0.19117(15) 0.49040(12) 0.0246(7) Uani 1 1 d . . . . .
H14A H 0.0605 0.2087 0.4757 0.030 Uiso 1 1 calc R U . . .
C15 C 0.14679(14) 0.22286(14) 0.48264(11) 0.0204(6) Uani 1 1 d . . . . .
C16 C 0.14086(13) 0.28021(14) 0.44932(11) 0.0205(6) Uani 1 1 d . . . . .
H16A H 0.1044 0.3005 0.4408 0.025 Uiso 1 1 calc R U . . .
N1 N 0.18306(11) 0.30433(11) 0.43114(9) 0.0180(5) Uani 1 1 d . . . . .
O12 O 0.17018(9) 0.35796(9) 0.39960(8) 0.0197(4) Uani 1 1 d D . . . .
O13 O 0.28078(9) 0.50248(9) 0.39493(8) 0.0185(4) Uani 1 1 d . . . . .
C18 C 0.31199(13) 0.51102(14) 0.35763(11) 0.0182(6) Uani 1 1 d . . . . .
C19 C 0.32383(14) 0.57490(15) 0.34331(12) 0.0211(6) Uani 1 1 d . . . . .
O14 O 0.29774(10) 0.62264(10) 0.36846(8) 0.0241(5) Uani 1 1 d . . . . .
C25 C 0.31841(19) 0.68772(16) 0.36290(16) 0.0391(9) Uani 1 1 d . . . . .
H25A H 0.3602 0.6886 0.3734 0.059 Uiso 1 1 calc R U . . .
H25B H 0.3012 0.7173 0.3851 0.059 Uiso 1 1 calc R U . . .
H25C H 0.3078 0.7014 0.3264 0.059 Uiso 1 1 calc R U . . .
C20 C 0.35836(14) 0.58822(15) 0.30739(12) 0.0236(7) Uani 1 1 d . . . . .
H20A H 0.3658 0.6318 0.2991 0.028 Uiso 1 1 calc R U . . .
C21 C 0.38213(15) 0.53751(16) 0.28350(13) 0.0265(7) Uani 1 1 d . . . . .
H21A H 0.4058 0.5463 0.2586 0.032 Uiso 1 1 calc R U . . .
C22 C 0.37116(14) 0.47412(16) 0.29611(12) 0.0248(7) Uani 1 1 d . . . . .
H22A H 0.3880 0.4396 0.2801 0.030 Uiso 1 1 calc R U . . .
C23 C 0.33557(14) 0.46011(14) 0.33221(12) 0.0209(6) Uani 1 1 d . . . . .
C24 C 0.32600(14) 0.39216(14) 0.34285(11) 0.0217(6) Uani 1 1 d . . . . .
H24A H 0.3502 0.3606 0.3315 0.026 Uiso 1 1 calc R U . . .
N2 N 0.28644(11) 0.37302(11) 0.36681(9) 0.0181(5) Uani 1 1 d . . . . .
O15 O 0.28502(9) 0.30693(9) 0.37556(8) 0.0196(4) Uani 1 1 d . . . . .
O16 O 0.19425(9) 0.61998(10) 0.50041(8) 0.0192(4) Uani 1 1 d . . . . .
C26 C 0.13908(13) 0.62873(14) 0.50365(11) 0.0193(6) Uani 1 1 d . . . . .
C27 C 0.09677(14) 0.62280(15) 0.45826(12) 0.0230(6) Uani 1 1 d . . . . .
O17 O 0.11843(9) 0.61388(10) 0.41234(8) 0.0226(5) Uani 1 1 d . . . . .
C33 C 0.08170(16) 0.6377(2) 0.36549(13) 0.0365(9) Uani 1 1 d . . . . .
H33A H 0.0501 0.6072 0.3547 0.055 Uiso 1 1 calc R U . . .
H33B H 0.1040 0.6419 0.3376 0.055 Uiso 1 1 calc R U . . .
H33C H 0.0661 0.6800 0.3725 0.055 Uiso 1 1 calc R U . . .
C28 C 0.03894(15) 0.62416(16) 0.45989(12) 0.0272(7) Uani 1 1 d . . . . .
H28A H 0.0114 0.6193 0.4287 0.033 Uiso 1 1 calc R U . . .
C29 C 0.02106(14) 0.63274(16) 0.50753(13) 0.0277(7) Uani 1 1 d . . . . .
H29A H -0.0186 0.6317 0.5093 0.033 Uiso 1 1 calc R U . . .
C30 C 0.06171(14) 0.64273(16) 0.55223(12) 0.0253(7) Uani 1 1 d . . . . .
H30A H 0.0495 0.6497 0.5845 0.030 Uiso 1 1 calc R U . . .
C31 C 0.12036(13) 0.64280(14) 0.55071(12) 0.0208(6) Uani 1 1 d . . . . .
C32 C 0.16030(14) 0.65701(15) 0.59847(11) 0.0222(6) Uani 1 1 d . . . . .
H32A H 0.1462 0.6582 0.6303 0.027 Uiso 1 1 calc R U . . .
N3 N 0.21370(11) 0.66799(12) 0.59978(9) 0.0196(5) Uani 1 1 d . . . . .
O18 O 0.24494(9) 0.67953(10) 0.64879(8) 0.0216(4) Uani 1 1 d . . . . .
O19 O 0.39629(9) 0.60275(10) 0.69988(8) 0.0189(4) Uani 1 1 d . . . . .
C34 C 0.44501(13) 0.63747(14) 0.70872(11) 0.0195(6) Uani 1 1 d . . . . .
C35 C 0.48732(13) 0.62080(14) 0.75213(12) 0.0207(6) Uani 1 1 d . . . . .
O20 O 0.47235(9) 0.56967(10) 0.78153(8) 0.0218(4) Uani 1 1 d . . . . .
C41 C 0.51899(14) 0.53530(16) 0.81337(13) 0.0257(7) Uani 1 1 d . . . . .
H41A H 0.5500 0.5291 0.7937 0.039 Uiso 1 1 calc R U . . .
H41B H 0.5054 0.4931 0.8231 0.039 Uiso 1 1 calc R U . . .
H41C H 0.5333 0.5604 0.8450 0.039 Uiso 1 1 calc R U . . .
C36 C 0.53954(14) 0.65303(15) 0.76316(13) 0.0250(7) Uani 1 1 d . . . . .
H36A H 0.5669 0.6420 0.7933 0.030 Uiso 1 1 calc R U . . .
C37 C 0.55151(14) 0.70144(15) 0.72996(14) 0.0273(7) Uani 1 1 d . . . . .
H37A H 0.5876 0.7228 0.7368 0.033 Uiso 1 1 calc R U . . .
C38 C 0.51111(15) 0.71867(16) 0.68700(13) 0.0276(7) Uani 1 1 d . . . . .
H38A H 0.5201 0.7512 0.6640 0.033 Uiso 1 1 calc R U . . .
C39 C 0.45687(14) 0.68888(14) 0.67660(12) 0.0218(6) Uani 1 1 d . . . . .
C40 C 0.41589(14) 0.71104(14) 0.63107(12) 0.0237(7) Uani 1 1 d . . . . .
H40A H 0.4295 0.7378 0.6063 0.028 Uiso 1 1 calc R U . . .
N4 N 0.36263(11) 0.69622(12) 0.62291(9) 0.0207(5) Uani 1 1 d . . . . .
O21 O 0.32933(10) 0.71886(10) 0.57758(8) 0.0232(5) Uani 1 1 d . . . . .
O22 O 0.32527(9) 0.42602(9) 0.76241(7) 0.0175(4) Uani 1 1 d . . . . .
C42 C 0.29044(13) 0.41075(14) 0.79594(11) 0.0177(6) Uani 1 1 d . . . . .
C43 C 0.26312(13) 0.46191(14) 0.81744(11) 0.0190(6) Uani 1 1 d . . . . .
O23 O 0.27952(9) 0.52355(10) 0.80403(8) 0.0209(4) Uani 1 1 d . . . . .
C49 C 0.23986(15) 0.57568(15) 0.80743(13) 0.0259(7) Uani 1 1 d . . . . .
H49A H 0.2009 0.5620 0.7917 0.039 Uiso 1 1 calc R U . . .
H49B H 0.2506 0.6136 0.7887 0.039 Uiso 1 1 calc R U . . .
H49C H 0.2411 0.5869 0.8441 0.039 Uiso 1 1 calc R U . . .
C44 C 0.22341(14) 0.45088(15) 0.84876(11) 0.0214(6) Uani 1 1 d . . . . .
H44A H 0.2041 0.4862 0.8613 0.026 Uiso 1 1 calc R U . . .
C45 C 0.21160(14) 0.38744(15) 0.86210(12) 0.0245(7) Uani 1 1 d . . . . .
H45A H 0.1845 0.3796 0.8841 0.029 Uiso 1 1 calc R U . . .
C46 C 0.23906(14) 0.33657(15) 0.84353(11) 0.0221(6) Uani 1 1 d . . . . .
H46A H 0.2315 0.2937 0.8535 0.026 Uiso 1 1 calc R U . . .
C47 C 0.27845(13) 0.34694(14) 0.80968(11) 0.0189(6) Uani 1 1 d . . . . .
C48 C 0.29957(13) 0.29009(14) 0.78615(11) 0.0193(6) Uani 1 1 d . . . . .
H48A H 0.2826 0.2493 0.7905 0.023 Uiso 1 1 calc R U . . .
N5 N 0.34015(11) 0.29277(11) 0.75979(9) 0.0184(5) Uani 1 1 d . . . . .
O24 O 0.35231(9) 0.23583(9) 0.73632(8) 0.0196(4) Uani 1 1 d . . . . .
O25 O 0.41869(9) 0.23605(9) 0.60551(7) 0.0181(4) Uani 1 1 d . . . . .
C50 C 0.47309(13) 0.21734(13) 0.60750(11) 0.0180(6) Uani 1 1 d . . . . .
C51 C 0.48737(13) 0.18215(14) 0.56507(12) 0.0208(6) Uani 1 1 d . . . . .
O26 O 0.44055(9) 0.16680(11) 0.52662(8) 0.0236(5) Uani 1 1 d . . . . .
C57 C 0.45325(16) 0.1292(2) 0.48350(14) 0.0403(10) Uani 1 1 d . . . . .
H57A H 0.4790 0.1539 0.4654 0.060 Uiso 1 1 calc R U . . .
H57B H 0.4176 0.1197 0.4592 0.060 Uiso 1 1 calc R U . . .
H57C H 0.4718 0.0886 0.4966 0.060 Uiso 1 1 calc R U . . .
C52 C 0.54294(14) 0.16606(15) 0.56227(12) 0.0253(7) Uani 1 1 d . . . . .
H52A H 0.5513 0.1446 0.5323 0.030 Uiso 1 1 calc R U . . .
C53 C 0.58701(14) 0.18153(15) 0.60374(13) 0.0259(7) Uani 1 1 d . . . . .
H53A H 0.6255 0.1704 0.6022 0.031 Uiso 1 1 calc R U . . .
C54 C 0.57453(13) 0.21282(15) 0.64665(12) 0.0223(6) Uani 1 1 d . . . . .
H54A H 0.6046 0.2221 0.6752 0.027 Uiso 1 1 calc R U . . .
C55 C 0.51815(13) 0.23138(13) 0.64927(11) 0.0187(6) Uani 1 1 d . . . . .
C56 C 0.51000(13) 0.26889(14) 0.69450(11) 0.0189(6) Uani 1 1 d . . . . .
H56A H 0.5430 0.2855 0.7169 0.023 Uiso 1 1 calc R U . . .
N6 N 0.46110(11) 0.28073(11) 0.70572(9) 0.0183(5) Uani 1 1 d . . . . .
O27 O 0.46059(9) 0.32018(10) 0.74803(8) 0.0213(4) Uani 1 1 d . . . . .
O28 O 0.32081(9) 0.12947(10) 0.46825(8) 0.0207(4) Uani 1 1 d . . . . .
O29 O 0.26783(9) 0.19120(10) 0.40671(8) 0.0208(4) Uani 1 1 d . . . . .
C58 C 0.29125(13) 0.13830(14) 0.42323(11) 0.0179(6) Uani 1 1 d . . . . .
C59 C 0.28418(13) 0.08105(14) 0.38710(11) 0.0194(6) Uani 1 1 d . . . . .
C60 C 0.25467(14) 0.08626(15) 0.33599(11) 0.0217(6) Uani 1 1 d . . . . .
H60A H 0.2382 0.1265 0.3235 0.026 Uiso 1 1 calc R U . . .
C61 C 0.24927(14) 0.03267(15) 0.30307(12) 0.0248(7) Uani 1 1 d . . . . .
H61A H 0.2295 0.0360 0.2680 0.030 Uiso 1 1 calc R U . . .
C62 C 0.27327(14) -0.02566(15) 0.32240(12) 0.0234(7) Uani 1 1 d . . . . .
C63 C 0.30256(14) -0.03202(15) 0.37309(12) 0.0247(7) Uani 1 1 d . . . . .
H63A H 0.3186 -0.0725 0.3856 0.030 Uiso 1 1 calc R U . . .
C64 C 0.30810(14) 0.02189(14) 0.40528(12) 0.0219(6) Uani 1 1 d . . . . .
H64A H 0.3284 0.0185 0.4401 0.026 Uiso 1 1 calc R U . . .
Cl1 Cl 0.26605(4) -0.09374(4) 0.28189(3) 0.03108(18) Uani 1 1 d . . . . .
O30 O 0.17555(9) 0.45414(10) 0.33623(8) 0.0216(4) Uani 1 1 d . . . . .
O31 O 0.18029(10) 0.56287(10) 0.33654(8) 0.0219(4) Uani 1 1 d . . . . .
C65 C 0.16357(13) 0.50919(15) 0.31555(11) 0.0205(6) Uani 1 1 d . . . . .
C66 C 0.12740(13) 0.50983(14) 0.26195(11) 0.0196(6) Uani 1 1 d . . . . .
C67 C 0.09968(13) 0.45391(15) 0.24124(12) 0.0212(6) Uani 1 1 d . . . . .
H67A H 0.1016 0.4159 0.2619 0.025 Uiso 1 1 calc R U . . .
C68 C 0.06930(14) 0.45334(15) 0.19068(12) 0.0245(7) Uani 1 1 d . . . . .
H68A H 0.0493 0.4156 0.1767 0.029 Uiso 1 1 calc R U . . .
C69 C 0.06844(14) 0.50892(16) 0.16065(11) 0.0232(6) Uani 1 1 d . . . . .
C70 C 0.09421(14) 0.56598(15) 0.18075(12) 0.0242(7) Uani 1 1 d . . . . .
H70A H 0.0918 0.6040 0.1600 0.029 Uiso 1 1 calc R U . . .
C71 C 0.12349(14) 0.56617(15) 0.23176(12) 0.0226(6) Uani 1 1 d . . . . .
H71A H 0.1411 0.6049 0.2464 0.027 Uiso 1 1 calc R U . . .
Cl2 Cl 0.03547(4) 0.50587(4) 0.09500(3) 0.03089(18) Uani 1 1 d . . . . .
O32 O 0.21544(10) 0.70569(10) 0.41851(8) 0.0232(5) Uani 1 1 d . . . . .
O33 O 0.24294(10) 0.74114(10) 0.50098(8) 0.0244(5) Uani 1 1 d . . . . .
C72 C 0.22064(14) 0.74872(14) 0.45338(12) 0.0213(6) Uani 1 1 d . . . . .
C73 C 0.20031(13) 0.81615(14) 0.43795(12) 0.0211(6) Uani 1 1 d . . . . .
C74 C 0.18692(14) 0.83410(15) 0.38582(12) 0.0235(6) Uani 1 1 d . . . . .
H74A H 0.1901 0.8035 0.3593 0.028 Uiso 1 1 calc R U . . .
C75 C 0.16888(14) 0.89688(15) 0.37231(13) 0.0263(7) Uani 1 1 d . . . . .
H75A H 0.1603 0.9097 0.3367 0.032 Uiso 1 1 calc R U . . .
C76 C 0.16356(14) 0.94047(15) 0.41159(14) 0.0264(7) Uani 1 1 d . . . . .
C77 C 0.17649(14) 0.92327(15) 0.46361(14) 0.0266(7) Uani 1 1 d . . . . .
H77A H 0.1725 0.9538 0.4900 0.032 Uiso 1 1 calc R U . . .
C78 C 0.19535(14) 0.86083(15) 0.47692(13) 0.0235(6) Uani 1 1 d . . . . .
H78A H 0.2049 0.8486 0.5126 0.028 Uiso 1 1 calc R U . . .
Cl3 Cl 0.13967(4) 1.01876(4) 0.39536(4) 0.0383(2) Uani 1 1 d . . . . .
O34 O 0.32651(9) 0.69731(10) 0.72988(8) 0.0215(4) Uani 1 1 d . . . . .
O35 O 0.36289(9) 0.63669(10) 0.79927(8) 0.0219(5) Uani 1 1 d . . . . .
C79 C 0.34999(13) 0.69068(14) 0.77730(11) 0.0189(6) Uani 1 1 d . . . . .
C80 C 0.36152(13) 0.75133(14) 0.80906(11) 0.0187(6) Uani 1 1 d . . . . .
C81 C 0.34642(14) 0.81081(15) 0.78615(12) 0.0231(6) Uani 1 1 d . . . . .
H81A H 0.3298 0.8129 0.7502 0.028 Uiso 1 1 calc R U . . .
C82 C 0.35530(14) 0.86719(15) 0.81500(13) 0.0255(7) Uani 1 1 d . . . . .
H82A H 0.3444 0.9079 0.7993 0.031 Uiso 1 1 calc R U . . .
C83 C 0.38038(14) 0.86328(15) 0.86736(12) 0.0229(6) Uani 1 1 d . . . . .
C84 C 0.39613(14) 0.80456(15) 0.89111(12) 0.0243(7) Uani 1 1 d . . . . .
H84A H 0.4131 0.8028 0.9270 0.029 Uiso 1 1 calc R U . . .
C85 C 0.38683(13) 0.74812(15) 0.86169(12) 0.0215(6) Uani 1 1 d . . . . .
H85A H 0.3977 0.7074 0.8774 0.026 Uiso 1 1 calc R U . . .
Cl4 Cl 0.39195(4) 0.93473(4) 0.90367(3) 0.03415(19) Uani 1 1 d . . . . .
O36 O 0.40620(9) 0.48219(10) 0.84733(8) 0.0219(4) Uani 1 1 d . . . . .
O37 O 0.42418(9) 0.38034(10) 0.82451(8) 0.0223(5) Uani 1 1 d . . . . .
C86 C 0.41851(13) 0.42340(14) 0.85757(11) 0.0199(6) Uani 1 1 d . . . . .
C87 C 0.42792(13) 0.40169(14) 0.91340(11) 0.0199(6) Uani 1 1 d . . . . .
C88 C 0.43816(13) 0.44660(15) 0.95414(12) 0.0216(6) Uani 1 1 d . . . . .
H88A H 0.4374 0.4916 0.9465 0.026 Uiso 1 1 calc R U . . .
C89 C 0.44941(14) 0.42612(16) 1.00566(12) 0.0246(7) Uani 1 1 d . . . . .
H89A H 0.4572 0.4567 1.0333 0.029 Uiso 1 1 calc R U . . .
C90 C 0.44903(14) 0.36063(16) 1.01614(12) 0.0253(7) Uani 1 1 d . . . . .
C91 C 0.43774(14) 0.31447(16) 0.97663(13) 0.0266(7) Uani 1 1 d . . . . .
H91A H 0.4371 0.2696 0.9846 0.032 Uiso 1 1 calc R U . . .
Cl5 Cl 0.46416(4) 0.33366(5) 1.08066(3) 0.03483(19) Uani 1 1 d . . . . .
C92 C 0.42749(14) 0.33581(15) 0.92529(12) 0.0246(7) Uani 1 1 d . . . . .
H92A H 0.4201 0.3051 0.8978 0.029 Uiso 1 1 calc R U . . .
O38 O 0.39939(9) 0.15007(10) 0.68297(8) 0.0211(4) Uani 1 1 d . . . . .
O39 O 0.37665(9) 0.10322(10) 0.60426(8) 0.0204(4) Uani 1 1 d . . . . .
C93 C 0.39563(13) 0.10143(14) 0.65280(11) 0.0178(6) Uani 1 1 d . . . . .
C94 C 0.41456(13) 0.03792(14) 0.67723(12) 0.0207(6) Uani 1 1 d . . . . .
C95 C 0.41793(14) -0.01646(15) 0.64625(12) 0.0238(7) Uani 1 1 d . . . . .
H95A H 0.4074 -0.0130 0.6094 0.029 Uiso 1 1 calc R U . . .
C96 C 0.43640(14) -0.07543(15) 0.66849(13) 0.0262(7) Uani 1 1 d . . . . .
H96A H 0.4385 -0.1124 0.6473 0.031 Uiso 1 1 calc R U . . .
C97 C 0.45171(14) -0.07954(14) 0.72234(13) 0.0245(7) Uani 1 1 d . . . . .
C98 C 0.44775(15) -0.02624(15) 0.75424(13) 0.0267(7) Uani 1 1 d . . . . .
H98A H 0.4575 -0.0301 0.7911 0.032 Uiso 1 1 calc R U . . .
C99 C 0.42936(14) 0.03244(14) 0.73152(12) 0.0223(6) Uani 1 1 d . . . . .
H99A H 0.4268 0.0692 0.7529 0.027 Uiso 1 1 calc R U . . .
Cl6 Cl 0.47734(4) -0.15252(4) 0.75065(3) 0.03415(19) Uani 1 1 d . . . . .
O101 O 0.33358(12) 0.22370(12) 0.30631(11) 0.0378(6) Uani 1 1 d D . . . .
H101 H 0.3163(19) 0.244(2) 0.3278(16) 0.057 Uiso 1 1 d D U . . .
C101 C 0.29420(18) 0.23076(19) 0.25874(15) 0.0413(9) Uani 1 1 d . . . . .
H10A H 0.2568 0.2133 0.2627 0.062 Uiso 1 1 calc R U . . .
H10B H 0.3084 0.2072 0.2311 0.062 Uiso 1 1 calc R U . . .
H10C H 0.2902 0.2767 0.2495 0.062 Uiso 1 1 calc R U . . .
O102 O 0.56376(11) 0.35943(12) 0.80748(9) 0.0300(5) Uani 1 1 d D . . . .
H102 H 0.5319(14) 0.350(2) 0.7919(16) 0.045 Uiso 1 1 d D U . . .
C102 C 0.56745(17) 0.34363(18) 0.86107(13) 0.0340(8) Uani 1 1 d . . . . .
H10D H 0.6077 0.3439 0.8785 0.051 Uiso 1 1 calc R U . . .
H10E H 0.5512 0.3005 0.8641 0.051 Uiso 1 1 calc R U . . .
H10F H 0.5460 0.3756 0.8775 0.051 Uiso 1 1 calc R U . . .
O103 O 0.42299(13) 0.16178(13) 0.81258(10) 0.0419(7) Uani 1 1 d D . . . .
H103 H 0.4021(19) 0.181(2) 0.7868(16) 0.063 Uiso 1 1 d D U . . .
C103 C 0.4788(2) 0.1798(2) 0.80961(18) 0.0572(13) Uani 1 1 d . . . . .
H10G H 0.4826 0.2269 0.8129 0.086 Uiso 1 1 calc R U . . .
H10H H 0.4875 0.1661 0.7759 0.086 Uiso 1 1 calc R U . . .
H10I H 0.5056 0.1590 0.8379 0.086 Uiso 1 1 calc R U . . .
O104 O 0.37977(11) 0.83464(12) 0.54815(10) 0.0346(6) Uani 1 1 d D . . . .
H104 H 0.3583(18) 0.8039(18) 0.5495(18) 0.052 Uiso 1 1 d D U . . .
C104 C 0.34701(16) 0.87738(18) 0.51255(14) 0.0341(8) Uani 1 1 d . . . . .
H10J H 0.3148 0.8940 0.5275 0.051 Uiso 1 1 calc R U . . .
H10K H 0.3322 0.8544 0.4800 0.051 Uiso 1 1 calc R U . . .
H10L H 0.3711 0.9136 0.5054 0.051 Uiso 1 1 calc R U . . .
O105 O 0.64452(11) 0.28697(12) 0.76604(9) 0.0319(5) Uani 1 1 d D . . . .
H105 H 0.6249(18) 0.3112(19) 0.7816(16) 0.048 Uiso 1 1 d D U . . .
C105 C 0.65227(17) 0.22902(18) 0.79614(15) 0.0365(8) Uani 1 1 d . . . . .
H10M H 0.6775 0.2377 0.8296 0.055 Uiso 1 1 calc R U . . .
H10N H 0.6697 0.1958 0.7772 0.055 Uiso 1 1 calc R U . . .
H10O H 0.6150 0.2137 0.8023 0.055 Uiso 1 1 calc R U . . .
O106 O 0.06158(13) 0.40275(14) 0.40669(12) 0.0488(7) Uani 1 1 d D . . . .
H106 H 0.0871 0.3877 0.3916 0.073 Uiso 1 1 calc DR U . . .
C106 C 0.0406(2) 0.4611(2) 0.3825(2) 0.0592(13) Uani 1 1 d . . . . .
H10P H 0.0044 0.4724 0.3932 0.089 Uiso 1 1 calc R U . . .
H10Q H 0.0342 0.4558 0.3445 0.089 Uiso 1 1 calc R U . . .
H10R H 0.0687 0.4957 0.3929 0.089 Uiso 1 1 calc R U . . .
O107 O 0.54487(14) 0.55672(15) 0.55539(12) 0.0509(8) Uani 1 1 d D . . . .
H107 H 0.528(2) 0.5184(19) 0.558(2) 0.076 Uiso 1 1 d D U . . .
C107 C 0.5167(2) 0.5899(2) 0.59067(17) 0.0484(10) Uani 1 1 d . . . . .
H10S H 0.5343 0.5783 0.6265 0.073 Uiso 1 1 calc R U . . .
H10T H 0.4761 0.5776 0.5843 0.073 Uiso 1 1 calc R U . . .
H10U H 0.5201 0.6366 0.5858 0.073 Uiso 1 1 calc R U . . .
O108 O 0.5024(2) 0.43441(16) 0.54865(14) 0.0787(12) Uani 1 1 d D . . . .
H108 H 0.481(3) 0.426(3) 0.5193(18) 0.118 Uiso 1 1 d D U . . .
C108 C 0.5064(2) 0.37578(19) 0.57581(16) 0.0437(10) Uani 1 1 d . . . . .
H10V H 0.5304 0.3816 0.6103 0.066 Uiso 1 1 calc R U . . .
H10W H 0.5235 0.3429 0.5563 0.066 Uiso 1 1 calc R U . . .
H10X H 0.4679 0.3617 0.5798 0.066 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 O9 2.286(2) . ?
Gd1 O1 2.308(2) . ?
Gd1 O28 2.330(2) . ?
Gd1 O39 2.366(2) . ?
Gd1 O10 2.382(2) . ?
Gd1 O25 2.396(2) . ?
Gd1 O26 2.538(2) . ?
Gd1 O11 2.544(2) . ?
Gd1 Fe6 3.4029(5) . ?
Gd1 Fe1 3.4318(5) . ?
Gd2 O3 2.290(2) . ?
Gd2 O4 2.306(2) . ?
Gd2 O31 2.352(2) . ?
Gd2 O16 2.370(2) . ?
Gd2 O32 2.390(2) . ?
Gd2 O13 2.434(2) . ?
Gd2 O14 2.508(2) . ?
Gd2 O17 2.531(2) . ?
Gd2 Fe2 3.4267(5) . ?
Gd2 Fe3 3.4411(5) . ?
Gd3 O6 2.272(2) . ?
Gd3 O7 2.286(2) . ?
Gd3 O35 2.352(2) . ?
Gd3 O36 2.389(2) . ?
Gd3 O22 2.420(2) . ?
Gd3 O19 2.422(2) . ?
Gd3 O23 2.524(2) . ?
Gd3 O20 2.526(2) . ?
Gd3 Fe4 3.3918(5) . ?
Gd3 Fe5 3.3984(5) . ?
Fe1 O1 1.957(2) . ?
Fe1 O15 1.963(2) . ?
Fe1 O2 2.007(2) . ?
Fe1 O10 2.041(2) . ?
Fe1 O29 2.099(2) . ?
Fe1 N1 2.126(3) . ?
Fe2 O3 1.959(2) . ?
Fe2 O12 1.968(2) . ?
Fe2 O2 2.014(2) . ?
Fe2 O13 2.041(2) . ?
Fe2 O30 2.051(2) . ?
Fe2 N2 2.127(3) . ?
Fe3 O4 1.967(2) . ?
Fe3 O5 1.992(2) . ?
Fe3 O21 2.000(2) . ?
Fe3 O33 2.041(2) . ?
Fe3 O16 2.048(2) . ?
Fe3 N3 2.129(3) . ?
Fe4 O18 1.924(2) . ?
Fe4 O6 1.953(2) . ?
Fe4 O5 2.011(2) . ?
Fe4 O19 2.029(2) . ?
Fe4 O34 2.063(2) . ?
Fe4 N4 2.125(3) . ?
Fe5 O7 1.955(2) . ?
Fe5 O27 1.966(2) . ?
Fe5 O8 1.997(2) . ?
Fe5 O22 2.020(2) . ?
Fe5 O37 2.062(2) . ?
Fe5 N5 2.094(3) . ?
Fe6 O9 1.946(2) . ?
Fe6 O24 1.974(2) . ?
Fe6 O8 1.994(2) . ?
Fe6 O38 2.055(2) . ?
Fe6 O25 2.069(2) . ?
Fe6 N6 2.121(3) . ?
O1 C1 1.425(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 C2 1.398(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C3 1.434(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C4 1.424(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O5 C5 1.382(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O6 C6 1.429(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O7 C7 1.421(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O8 C8 1.387(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O9 C9 1.430(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O10 C10 1.334(4) . ?
C10 C15 1.410(4) . ?
C10 C11 1.413(4) . ?
C11 C12 1.380(4) . ?
C11 O11 1.402(4) . ?
O11 C17 1.450(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 C13 1.384(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.389(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.400(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.461(4) . ?
C16 N1 1.284(4) . ?
C16 H16A 0.9500 . ?
N1 O12 1.380(3) . ?
O13 C18 1.338(3) . ?
C18 C23 1.413(4) . ?
C18 C19 1.414(4) . ?
C19 C20 1.381(4) . ?
C19 O14 1.391(4) . ?
O14 C25 1.447(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20 C21 1.390(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.386(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.405(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.457(4) . ?
C24 N2 1.282(4) . ?
C24 H24A 0.9500 . ?
N2 O15 1.386(3) . ?
O16 C26 1.339(4) . ?
C26 C27 1.409(4) . ?
C26 C31 1.410(4) . ?
C27 C28 1.381(5) . ?
C27 O17 1.399(4) . ?
O17 C33 1.450(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C28 C29 1.396(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.385(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.399(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.449(4) . ?
C32 N3 1.281(4) . ?
C32 H32A 0.9500 . ?
N3 O18 1.375(3) . ?
O19 C34 1.344(4) . ?
C34 C35 1.410(4) . ?
C34 C39 1.413(4) . ?
C35 C36 1.389(4) . ?
C35 O20 1.389(4) . ?
O20 C41 1.442(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C36 C37 1.386(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.380(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.407(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.463(4) . ?
C40 N4 1.279(4) . ?
C40 H40A 0.9500 . ?
N4 O21 1.377(3) . ?
O22 C42 1.346(3) . ?
C42 C47 1.409(4) . ?
C42 C43 1.409(4) . ?
C43 C44 1.375(4) . ?
C43 O23 1.395(3) . ?
O23 C49 1.443(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C44 C45 1.397(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.371(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.415(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.456(4) . ?
C48 N5 1.283(4) . ?
C48 H48A 0.9500 . ?
N5 O24 1.381(3) . ?
O25 C50 1.339(4) . ?
C50 C55 1.409(4) . ?
C50 C51 1.416(4) . ?
C51 C52 1.374(4) . ?
C51 O26 1.389(4) . ?
O26 C57 1.443(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C52 C53 1.396(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.371(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.405(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.454(4) . ?
C56 N6 1.271(4) . ?
C56 H56A 0.9500 . ?
N6 O27 1.373(3) . ?
O28 C58 1.265(3) . ?
O29 C58 1.265(4) . ?
C58 C59 1.502(4) . ?
C59 C60 1.391(4) . ?
C59 C64 1.393(4) . ?
C60 C61 1.392(4) . ?
C60 H60A 0.9500 . ?
C61 C62 1.387(5) . ?
C61 H61A 0.9500 . ?
C62 C63 1.382(4) . ?
C62 Cl1 1.748(3) . ?
C63 C64 1.386(4) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
O30 C65 1.268(4) . ?
O31 C65 1.267(4) . ?
C65 C66 1.499(4) . ?
C66 C67 1.388(4) . ?
C66 C71 1.399(4) . ?
C67 C68 1.381(4) . ?
C67 H67A 0.9500 . ?
C68 C69 1.388(4) . ?
C68 H68A 0.9500 . ?
C69 C70 1.386(5) . ?
C69 Cl2 1.747(3) . ?
C70 C71 1.383(4) . ?
C70 H70A 0.9500 . ?
C71 H71A 0.9500 . ?
O32 C72 1.261(4) . ?
O33 C72 1.266(4) . ?
C72 C73 1.504(4) . ?
C73 C74 1.388(4) . ?
C73 C78 1.394(4) . ?
C74 C75 1.390(4) . ?
C74 H74A 0.9500 . ?
C75 C76 1.387(5) . ?
C75 H75A 0.9500 . ?
C76 C77 1.381(5) . ?
C76 Cl3 1.740(3) . ?
C77 C78 1.388(4) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
O34 C79 1.267(4) . ?
O35 C79 1.265(4) . ?
C79 C80 1.499(4) . ?
C80 C81 1.384(4) . ?
C80 C85 1.395(4) . ?
C81 C82 1.382(4) . ?
C81 H81A 0.9500 . ?
C82 C83 1.388(4) . ?
C82 H82A 0.9500 . ?
C83 C84 1.382(5) . ?
C83 Cl4 1.748(3) . ?
C84 C85 1.391(4) . ?
C84 H84A 0.9500 . ?
C85 H85A 0.9500 . ?
O36 C86 1.266(4) . ?
O37 C86 1.263(4) . ?
C86 C87 1.500(4) . ?
C87 C92 1.396(4) . ?
C87 C88 1.398(4) . ?
C88 C89 1.387(4) . ?
C88 H88A 0.9500 . ?
C89 C90 1.381(5) . ?
C89 H89A 0.9500 . ?
C90 C91 1.393(5) . ?
C90 Cl5 1.746(3) . ?
C91 C92 1.388(4) . ?
C91 H91A 0.9500 . ?
C92 H92A 0.9500 . ?
O38 C93 1.269(3) . ?
O39 C93 1.264(3) . ?
C93 C94 1.491(4) . ?
C94 C95 1.395(4) . ?
C94 C99 1.399(4) . ?
C95 C96 1.385(4) . ?
C95 H95A 0.9500 . ?
C96 C97 1.387(5) . ?
C96 H96A 0.9500 . ?
C97 C98 1.393(4) . ?
C97 Cl6 1.738(3) . ?
C98 C99 1.384(4) . ?
C98 H98A 0.9500 . ?
C99 H99A 0.9500 . ?
O101 C101 1.416(5) . ?
O101 H101 0.86(3) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
O102 C102 1.422(4) . ?
O102 H102 0.81(3) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
O103 C103 1.391(6) . ?
O103 H103 0.86(3) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
O104 C104 1.407(4) . ?
O104 H104 0.82(3) . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
O105 C105 1.425(4) . ?
O105 H105 0.84(3) . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
O106 C106 1.408(5) . ?
O106 H106 0.8400 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
O107 C107 1.410(5) . ?
O107 H107 0.89(3) . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
O108 C108 1.397(5) . ?
O108 H108 0.86(4) . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C108 H10X 0.9800 . ?

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
O9 Gd1 O1 110.05(7) . . ?
O9 Gd1 O28 149.43(7) . . ?
O1 Gd1 O28 79.01(7) . . ?
O9 Gd1 O39 84.13(7) . . ?
O1 Gd1 O39 154.41(7) . . ?
O28 Gd1 O39 99.78(7) . . ?
O9 Gd1 O10 80.22(7) . . ?
O1 Gd1 O10 67.38(7) . . ?
O28 Gd1 O10 76.66(7) . . ?
O39 Gd1 O10 137.67(7) . . ?
O9 Gd1 O25 68.27(7) . . ?
O1 Gd1 O25 89.69(7) . . ?
O28 Gd1 O25 142.19(7) . . ?
O39 Gd1 O25 75.57(7) . . ?
O10 Gd1 O25 131.71(7) . . ?
O9 Gd1 O26 131.97(7) . . ?
O1 Gd1 O26 78.20(7) . . ?
O28 Gd1 O26 77.88(7) . . ?
O39 Gd1 O26 76.58(7) . . ?
O10 Gd1 O26 140.27(7) . . ?
O25 Gd1 O26 64.47(7) . . ?
O9 Gd1 O11 79.50(7) . . ?
O1 Gd1 O11 129.26(7) . . ?
O28 Gd1 O11 72.87(7) . . ?
O39 Gd1 O11 73.05(7) . . ?
O10 Gd1 O11 65.55(7) . . ?
O25 Gd1 O11 136.74(7) . . ?
O26 Gd1 O11 132.88(7) . . ?
O9 Gd1 Fe6 33.19(5) . . ?
O1 Gd1 Fe6 110.40(5) . . ?
O28 Gd1 Fe6 169.40(5) . . ?
O39 Gd1 Fe6 69.62(5) . . ?
O10 Gd1 Fe6 111.05(5) . . ?
O25 Gd1 Fe6 36.90(5) . . ?
O26 Gd1 Fe6 98.85(5) . . ?
O11 Gd1 Fe6 103.19(5) . . ?
O9 Gd1 Fe1 102.95(5) . . ?
O1 Gd1 Fe1 33.06(5) . . ?
O28 Gd1 Fe1 68.19(5) . . ?
O39 Gd1 Fe1 166.38(5) . . ?
O10 Gd1 Fe1 35.66(5) . . ?
O25 Gd1 Fe1 117.77(5) . . ?
O26 Gd1 Fe1 105.89(5) . . ?
O11 Gd1 Fe1 96.56(5) . . ?
Fe6 Gd1 Fe1 122.344(12) . . ?
O3 Gd2 O4 101.28(7) . . ?
O3 Gd2 O31 88.77(7) . . ?
O4 Gd2 O31 155.66(7) . . ?
O3 Gd2 O16 80.58(7) . . ?
O4 Gd2 O16 67.48(7) . . ?
O31 Gd2 O16 136.57(7) . . ?
O3 Gd2 O32 152.37(7) . . ?
O4 Gd2 O32 80.67(7) . . ?
O31 Gd2 O32 100.63(7) . . ?
O16 Gd2 O32 74.73(7) . . ?
O3 Gd2 O13 65.95(7) . . ?
O4 Gd2 O13 90.22(7) . . ?
O31 Gd2 O13 73.58(7) . . ?
O16 Gd2 O13 135.35(7) . . ?
O32 Gd2 O13 141.61(7) . . ?
O3 Gd2 O14 130.15(7) . . ?
O4 Gd2 O14 79.84(7) . . ?
O31 Gd2 O14 76.80(7) . . ?
O16 Gd2 O14 139.77(7) . . ?
O32 Gd2 O14 77.46(7) . . ?
O13 Gd2 O14 64.21(7) . . ?
O3 Gd2 O17 84.60(7) . . ?
O4 Gd2 O17 130.61(7) . . ?
O31 Gd2 O17 71.91(7) . . ?
O16 Gd2 O17 65.27(7) . . ?
O32 Gd2 O17 74.00(7) . . ?
O13 Gd2 O17 134.56(7) . . ?
O14 Gd2 O17 132.23(7) . . ?
O3 Gd2 Fe2 33.10(5) . . ?
O4 Gd2 Fe2 107.81(5) . . ?
O31 Gd2 Fe2 69.41(5) . . ?
O16 Gd2 Fe2 113.17(5) . . ?
O32 Gd2 Fe2 169.95(5) . . ?
O13 Gd2 Fe2 35.97(5) . . ?
O14 Gd2 Fe2 98.39(5) . . ?
O17 Gd2 Fe2 103.13(5) . . ?
O3 Gd2 Fe3 98.01(5) . . ?
O4 Gd2 Fe3 33.13(5) . . ?
O31 Gd2 Fe3 167.00(5) . . ?
O16 Gd2 Fe3 35.58(5) . . ?
O32 Gd2 Fe3 68.46(5) . . ?
O13 Gd2 Fe3 119.31(5) . . ?
O14 Gd2 Fe3 106.51(5) . . ?
O17 Gd2 Fe3 97.58(5) . . ?
Fe2 Gd2 Fe3 121.586(10) . . ?
O6 Gd3 O7 100.07(8) . . ?
O6 Gd3 O35 88.82(7) . . ?
O7 Gd3 O35 151.13(7) . . ?
O6 Gd3 O36 150.98(7) . . ?
O7 Gd3 O36 89.75(7) . . ?
O35 Gd3 O36 95.62(7) . . ?
O6 Gd3 O22 84.87(7) . . ?
O7 Gd3 O22 66.78(7) . . ?
O35 Gd3 O22 141.85(7) . . ?
O36 Gd3 O22 73.97(7) . . ?
O6 Gd3 O19 66.65(7) . . ?
O7 Gd3 O19 82.67(7) . . ?
O35 Gd3 O19 75.74(7) . . ?
O36 Gd3 O19 142.18(7) . . ?
O22 Gd3 O19 133.79(7) . . ?
O6 Gd3 O23 73.83(7) . . ?
O7 Gd3 O23 130.61(7) . . ?
O35 Gd3 O23 78.21(7) . . ?
O36 Gd3 O23 79.04(7) . . ?
O22 Gd3 O23 63.88(6) . . ?
O19 Gd3 O23 132.49(7) . . ?
O6 Gd3 O20 130.37(7) . . ?
O7 Gd3 O20 75.99(7) . . ?
O35 Gd3 O20 77.36(7) . . ?
O36 Gd3 O20 78.42(7) . . ?
O22 Gd3 O20 133.05(7) . . ?
O19 Gd3 O20 63.78(7) . . ?
O23 Gd3 O20 144.70(7) . . ?
O6 Gd3 Fe4 33.49(5) . . ?
O7 Gd3 Fe4 102.45(5) . . ?
O35 Gd3 Fe4 70.52(5) . . ?
O36 Gd3 Fe4 166.14(5) . . ?
O22 Gd3 Fe4 116.75(5) . . ?
O19 Gd3 Fe4 36.22(5) . . ?
O23 Gd3 Fe4 97.45(5) . . ?
O20 Gd3 Fe4 97.98(5) . . ?
O6 Gd3 Fe5 103.00(5) . . ?
O7 Gd3 Fe5 33.52(5) . . ?
O35 Gd3 Fe5 166.55(5) . . ?
O36 Gd3 Fe5 70.93(5) . . ?
O22 Gd3 Fe5 35.89(5) . . ?
O19 Gd3 Fe5 114.66(5) . . ?
O23 Gd3 Fe5 98.72(5) . . ?
O20 Gd3 Fe5 99.14(5) . . ?
Fe4 Gd3 Fe5 122.932(11) . . ?
O1 Fe1 O15 104.59(9) . . ?
O1 Fe1 O2 92.01(9) . . ?
O15 Fe1 O2 88.20(8) . . ?
O1 Fe1 O10 81.18(8) . . ?
O15 Fe1 O10 162.67(8) . . ?
O2 Fe1 O10 108.13(8) . . ?
O1 Fe1 O29 95.28(8) . . ?
O15 Fe1 O29 78.84(8) . . ?
O2 Fe1 O29 166.37(8) . . ?
O10 Fe1 O29 84.41(8) . . ?
O1 Fe1 N1 156.67(9) . . ?
O15 Fe1 N1 96.01(9) . . ?
O2 Fe1 N1 77.62(9) . . ?
O10 Fe1 N1 82.32(9) . . ?
O29 Fe1 N1 99.41(9) . . ?
O1 Fe1 Gd1 40.05(6) . . ?
O15 Fe1 Gd1 136.51(6) . . ?
O2 Fe1 Gd1 111.88(6) . . ?
O10 Fe1 Gd1 42.86(6) . . ?
O29 Fe1 Gd1 80.84(6) . . ?
N1 Fe1 Gd1 125.13(7) . . ?
O3 Fe2 O12 101.95(9) . . ?
O3 Fe2 O2 94.10(9) . . ?
O12 Fe2 O2 85.75(8) . . ?
O3 Fe2 O13 80.09(8) . . ?
O12 Fe2 O13 169.23(8) . . ?
O2 Fe2 O13 104.74(8) . . ?
O3 Fe2 O30 96.12(9) . . ?
O12 Fe2 O30 80.69(8) . . ?
O2 Fe2 O30 164.45(8) . . ?
O13 Fe2 O30 88.58(8) . . ?
O3 Fe2 N2 159.71(10) . . ?
O12 Fe2 N2 96.22(9) . . ?
O2 Fe2 N2 78.19(9) . . ?
O13 Fe2 N2 83.75(9) . . ?
O30 Fe2 N2 95.66(9) . . ?
O3 Fe2 Gd2 39.68(6) . . ?
O12 Fe2 Gd2 132.98(6) . . ?
O2 Fe2 Gd2 115.84(6) . . ?
O13 Fe2 Gd2 44.47(6) . . ?
O30 Fe2 Gd2 79.27(6) . . ?
N2 Fe2 Gd2 127.72(7) . . ?
O4 Fe3 O5 93.07(8) . . ?
O4 Fe3 O21 104.04(9) . . ?
O5 Fe3 O21 86.63(9) . . ?
O4 Fe3 O33 94.37(9) . . ?
O5 Fe3 O33 166.83(9) . . ?
O21 Fe3 O33 81.04(9) . . ?
O4 Fe3 O16 80.61(9) . . ?
O5 Fe3 O16 107.22(8) . . ?
O21 Fe3 O16 165.30(9) . . ?
O33 Fe3 O16 84.73(9) . . ?
O4 Fe3 N3 156.71(9) . . ?
O5 Fe3 N3 77.81(9) . . ?
O21 Fe3 N3 96.84(9) . . ?
O33 Fe3 N3 99.02(9) . . ?
O16 Fe3 N3 81.73(9) . . ?
O4 Fe3 Gd2 39.84(6) . . ?
O5 Fe3 Gd2 111.56(6) . . ?
O21 Fe3 Gd2 137.32(6) . . ?
O33 Fe3 Gd2 80.91(6) . . ?
O16 Fe3 Gd2 42.33(6) . . ?
N3 Fe3 Gd2 124.03(7) . . ?
O18 Fe4 O6 101.69(9) . . ?
O18 Fe4 O5 87.97(9) . . ?
O6 Fe4 O5 91.69(9) . . ?
O18 Fe4 O19 166.94(8) . . ?
O6 Fe4 O19 80.83(9) . . ?
O5 Fe4 O19 104.83(8) . . ?
O18 Fe4 O34 81.93(8) . . ?
O6 Fe4 O34 99.28(9) . . ?
O5 Fe4 O34 166.37(8) . . ?
O19 Fe4 O34 85.02(8) . . ?
O18 Fe4 N4 95.94(10) . . ?
O6 Fe4 N4 159.16(10) . . ?
O5 Fe4 N4 77.82(9) . . ?
O19 Fe4 N4 84.50(9) . . ?
O34 Fe4 N4 94.08(9) . . ?
O18 Fe4 Gd3 131.95(7) . . ?
O6 Fe4 Gd3 39.95(6) . . ?
O5 Fe4 Gd3 114.15(6) . . ?
O19 Fe4 Gd3 44.87(6) . . ?
O34 Fe4 Gd3 79.47(6) . . ?
N4 Fe4 Gd3 129.14(7) . . ?
O7 Fe5 O27 101.17(9) . . ?
O7 Fe5 O8 93.82(9) . . ?
O27 Fe5 O8 87.96(8) . . ?
O7 Fe5 O22 81.42(8) . . ?
O27 Fe5 O22 166.45(8) . . ?
O8 Fe5 O22 105.21(8) . . ?
O7 Fe5 O37 97.47(9) . . ?
O27 Fe5 O37 81.39(8) . . ?
O8 Fe5 O37 165.77(9) . . ?
O22 Fe5 O37 85.09(8) . . ?
O7 Fe5 N5 162.94(10) . . ?
O27 Fe5 N5 94.52(9) . . ?
O8 Fe5 N5 79.95(9) . . ?
O22 Fe5 N5 84.91(9) . . ?
O37 Fe5 N5 91.45(9) . . ?
O7 Fe5 Gd3 40.24(6) . . ?
O27 Fe5 Gd3 132.26(6) . . ?
O8 Fe5 Gd3 115.13(6) . . ?
O22 Fe5 Gd3 44.62(6) . . ?
O37 Fe5 Gd3 79.10(6) . . ?
N5 Fe5 Gd3 128.94(7) . . ?
O9 Fe6 O24 104.07(9) . . ?
O9 Fe6 O8 93.21(9) . . ?
O24 Fe6 O8 88.63(8) . . ?
O9 Fe6 O38 96.05(9) . . ?
O24 Fe6 O38 81.30(8) . . ?
O8 Fe6 O38 167.71(8) . . ?
O9 Fe6 O25 81.75(8) . . ?
O24 Fe6 O25 165.73(8) . . ?
O8 Fe6 O25 104.20(8) . . ?
O38 Fe6 O25 85.16(8) . . ?
O9 Fe6 N6 160.48(9) . . ?
O24 Fe6 N6 93.55(9) . . ?
O8 Fe6 N6 78.66(9) . . ?
O38 Fe6 N6 94.85(9) . . ?
O25 Fe6 N6 83.10(9) . . ?
O9 Fe6 Gd1 40.04(6) . . ?
O24 Fe6 Gd1 136.46(6) . . ?
O8 Fe6 Gd1 111.88(6) . . ?
O38 Fe6 Gd1 80.37(6) . . ?
O25 Fe6 Gd1 44.06(6) . . ?
N6 Fe6 Gd1 127.07(7) . . ?
C1 O1 Fe1 118.18(19) . . ?
C1 O1 Gd1 131.34(19) . . ?
Fe1 O1 Gd1 106.89(9) . . ?
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 . . ?
C2 O2 Fe1 127.4(2) . . ?
C2 O2 Fe2 116.83(19) . . ?
Fe1 O2 Fe2 109.65(10) . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 O3 Fe2 120.34(18) . . ?
C3 O3 Gd2 132.37(18) . . ?
Fe2 O3 Gd2 107.22(9) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 O4 Fe3 120.0(2) . . ?
C4 O4 Gd2 130.71(19) . . ?
Fe3 O4 Gd2 107.03(9) . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 O5 Fe3 127.2(2) . . ?
C5 O5 Fe4 118.2(2) . . ?
Fe3 O5 Fe4 109.34(10) . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O6 Fe4 119.77(18) . . ?
C6 O6 Gd3 133.55(18) . . ?
Fe4 O6 Gd3 106.56(9) . . ?
O6 C6 H6A 109.5 . . ?
O6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 O7 Fe5 120.23(18) . . ?
C7 O7 Gd3 133.40(18) . . ?
Fe5 O7 Gd3 106.24(9) . . ?
O7 C7 H7A 109.5 . . ?
O7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O7 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 O8 Fe6 127.3(2) . . ?
C8 O8 Fe5 120.3(2) . . ?
Fe6 O8 Fe5 109.37(10) . . ?
O8 C8 H8A 109.5 . . ?
O8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O8 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 O9 Fe6 119.71(17) . . ?
C9 O9 Gd1 133.11(17) . . ?
Fe6 O9 Gd1 106.77(9) . . ?
O9 C9 H9A 109.5 . . ?
O9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O9 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 O10 Fe1 127.47(18) . . ?
C10 O10 Gd1 123.02(17) . . ?
Fe1 O10 Gd1 101.48(8) . . ?
O10 C10 C15 123.7(3) . . ?
O10 C10 C11 119.2(3) . . ?
C15 C10 C11 117.1(3) . . ?
C12 C11 O11 122.2(3) . . ?
C12 C11 C10 122.3(3) . . ?
O11 C11 C10 115.4(3) . . ?
C11 O11 C17 112.7(2) . . ?
C11 O11 Gd1 116.37(16) . . ?
C17 O11 Gd1 116.74(18) . . ?
O11 C17 H17A 109.5 . . ?
O11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C13 C14 C15 121.0(3) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C14 C15 C10 119.9(3) . . ?
C14 C15 C16 118.3(3) . . ?
C10 C15 C16 121.8(3) . . ?
N1 C16 C15 122.5(3) . . ?
N1 C16 H16A 118.7 . . ?
C15 C16 H16A 118.7 . . ?
C16 N1 O12 115.4(2) . . ?
C16 N1 Fe1 131.7(2) . . ?
O12 N1 Fe1 112.66(17) . . ?
N1 O12 Fe2 117.82(17) . . ?
C18 O13 Fe2 127.83(18) . . ?
C18 O13 Gd2 121.18(17) . . ?
Fe2 O13 Gd2 99.56(8) . . ?
O13 C18 C23 124.3(3) . . ?
O13 C18 C19 118.6(3) . . ?
C23 C18 C19 117.1(3) . . ?
C20 C19 O14 123.3(3) . . ?
C20 C19 C18 122.5(3) . . ?
O14 C19 C18 114.2(3) . . ?
C19 O14 C25 115.0(2) . . ?
C19 O14 Gd2 119.21(17) . . ?
C25 O14 Gd2 125.69(19) . . ?
O14 C25 H25A 109.5 . . ?
O14 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O14 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C22 C23 C18 120.0(3) . . ?
C22 C23 C24 117.4(3) . . ?
C18 C23 C24 122.6(3) . . ?
N2 C24 C23 123.0(3) . . ?
N2 C24 H24A 118.5 . . ?
C23 C24 H24A 118.5 . . ?
C24 N2 O15 115.2(2) . . ?
C24 N2 Fe2 130.8(2) . . ?
O15 N2 Fe2 113.49(16) . . ?
N2 O15 Fe1 115.65(15) . . ?
C26 O16 Fe3 130.69(18) . . ?
C26 O16 Gd2 123.02(17) . . ?
Fe3 O16 Gd2 102.08(9) . . ?
O16 C26 C27 119.2(3) . . ?
O16 C26 C31 123.4(3) . . ?
C27 C26 C31 117.3(3) . . ?
C28 C27 O17 123.5(3) . . ?
C28 C27 C26 122.0(3) . . ?
O17 C27 C26 114.4(3) . . ?
C27 O17 C33 114.7(2) . . ?
C27 O17 Gd2 117.11(18) . . ?
C33 O17 Gd2 125.50(19) . . ?
O17 C33 H33A 109.5 . . ?
O17 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O17 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C28 C29 119.8(3) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 H29A 120.3 . . ?
C28 C29 H29A 120.3 . . ?
C29 C30 C31 121.2(3) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C30 C31 C26 119.9(3) . . ?
C30 C31 C32 118.2(3) . . ?
C26 C31 C32 121.9(3) . . ?
N3 C32 C31 123.1(3) . . ?
N3 C32 H32A 118.5 . . ?
C31 C32 H32A 118.5 . . ?
C32 N3 O18 114.6(2) . . ?
C32 N3 Fe3 132.9(2) . . ?
O18 N3 Fe3 111.82(18) . . ?
N3 O18 Fe4 116.68(16) . . ?
C34 O19 Fe4 126.50(18) . . ?
C34 O19 Gd3 122.15(17) . . ?
Fe4 O19 Gd3 98.91(8) . . ?
O19 C34 C35 118.0(3) . . ?
O19 C34 C39 124.0(3) . . ?
C35 C34 C39 118.0(3) . . ?
C36 C35 O20 124.0(3) . . ?
C36 C35 C34 121.7(3) . . ?
O20 C35 C34 114.3(3) . . ?
C35 O20 C41 116.4(2) . . ?
C35 O20 Gd3 118.69(17) . . ?
C41 O20 Gd3 124.10(18) . . ?
O20 C41 H41A 109.5 . . ?
O20 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O20 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C37 C38 C39 121.2(3) . . ?
C37 C38 H38A 119.4 . . ?
C39 C38 H38A 119.4 . . ?
C38 C39 C34 119.3(3) . . ?
C38 C39 C40 117.9(3) . . ?
C34 C39 C40 122.8(3) . . ?
N4 C40 C39 123.3(3) . . ?
N4 C40 H40A 118.4 . . ?
C39 C40 H40A 118.4 . . ?
C40 N4 O21 117.0(2) . . ?
C40 N4 Fe4 129.4(2) . . ?
O21 N4 Fe4 113.38(18) . . ?
N4 O21 Fe3 115.80(16) . . ?
C42 O22 Fe5 126.43(18) . . ?
C42 O22 Gd3 120.25(17) . . ?
Fe5 O22 Gd3 99.48(8) . . ?
O22 C42 C47 124.1(3) . . ?
O22 C42 C43 117.7(3) . . ?
C47 C42 C43 118.1(3) . . ?
C44 C43 O23 123.6(3) . . ?
C44 C43 C42 121.9(3) . . ?
O23 C43 C42 114.5(3) . . ?
C43 O23 C49 116.8(2) . . ?
C43 O23 Gd3 117.25(17) . . ?
C49 O23 Gd3 125.48(17) . . ?
O23 C49 H49A 109.5 . . ?
O23 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O23 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C43 C44 C45 119.6(3) . . ?
C43 C44 H44A 120.2 . . ?
C45 C44 H44A 120.2 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C47 121.0(3) . . ?
C45 C46 H46A 119.5 . . ?
C47 C46 H46A 119.5 . . ?
C42 C47 C46 119.2(3) . . ?
C42 C47 C48 123.1(3) . . ?
C46 C47 C48 117.3(3) . . ?
N5 C48 C47 122.8(3) . . ?
N5 C48 H48A 118.6 . . ?
C47 C48 H48A 118.6 . . ?
C48 N5 O24 116.1(2) . . ?
C48 N5 Fe5 129.4(2) . . ?
O24 N5 Fe5 114.57(17) . . ?
N5 O24 Fe6 115.33(16) . . ?
C50 O25 Fe6 124.99(17) . . ?
C50 O25 Gd1 121.63(17) . . ?
Fe6 O25 Gd1 99.04(8) . . ?
O25 C50 C55 124.0(3) . . ?
O25 C50 C51 119.0(3) . . ?
C55 C50 C51 117.0(3) . . ?
C52 C51 O26 123.6(3) . . ?
C52 C51 C50 122.4(3) . . ?
O26 C51 C50 114.0(3) . . ?
C51 O26 C57 115.6(2) . . ?
C51 O26 Gd1 117.80(17) . . ?
C57 O26 Gd1 125.55(19) . . ?
O26 C57 H57A 109.5 . . ?
O26 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O26 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C51 C52 C53 119.5(3) . . ?
C51 C52 H52A 120.3 . . ?
C53 C52 H52A 120.3 . . ?
C54 C53 C52 119.8(3) . . ?
C54 C53 H53A 120.1 . . ?
C52 C53 H53A 120.1 . . ?
C53 C54 C55 121.2(3) . . ?
C53 C54 H54A 119.4 . . ?
C55 C54 H54A 119.4 . . ?
C54 C55 C50 120.0(3) . . ?
C54 C55 C56 117.1(3) . . ?
C50 C55 C56 122.8(3) . . ?
N6 C56 C55 123.6(3) . . ?
N6 C56 H56A 118.2 . . ?
C55 C56 H56A 118.2 . . ?
C56 N6 O27 116.3(2) . . ?
C56 N6 Fe6 129.2(2) . . ?
O27 N6 Fe6 114.52(17) . . ?
N6 O27 Fe5 115.67(17) . . ?
C58 O28 Gd1 136.32(19) . . ?
C58 O29 Fe1 128.59(19) . . ?
O29 C58 O28 125.1(3) . . ?
O29 C58 C59 118.4(3) . . ?
O28 C58 C59 116.6(3) . . ?
C60 C59 C64 119.7(3) . . ?
C60 C59 C58 121.2(3) . . ?
C64 C59 C58 119.1(3) . . ?
C59 C60 C61 120.1(3) . . ?
C59 C60 H60A 119.9 . . ?
C61 C60 H60A 119.9 . . ?
C62 C61 C60 118.8(3) . . ?
C62 C61 H61A 120.6 . . ?
C60 C61 H61A 120.6 . . ?
C63 C62 C61 122.1(3) . . ?
C63 C62 Cl1 118.5(2) . . ?
C61 C62 Cl1 119.4(2) . . ?
C62 C63 C64 118.5(3) . . ?
C62 C63 H63A 120.7 . . ?
C64 C63 H63A 120.7 . . ?
C63 C64 C59 120.7(3) . . ?
C63 C64 H64A 119.6 . . ?
C59 C64 H64A 119.6 . . ?
C65 O30 Fe2 132.1(2) . . ?
C65 O31 Gd2 132.16(19) . . ?
O31 C65 O30 125.0(3) . . ?
O31 C65 C66 118.3(3) . . ?
O30 C65 C66 116.7(3) . . ?
C67 C66 C71 119.7(3) . . ?
C67 C66 C65 120.3(3) . . ?
C71 C66 C65 120.0(3) . . ?
C68 C67 C66 120.3(3) . . ?
C68 C67 H67A 119.8 . . ?
C66 C67 H67A 119.8 . . ?
C67 C68 C69 118.8(3) . . ?
C67 C68 H68A 120.6 . . ?
C69 C68 H68A 120.6 . . ?
C68 C69 C70 122.1(3) . . ?
C68 C69 Cl2 118.7(3) . . ?
C70 C69 Cl2 119.2(2) . . ?
C71 C70 C69 118.3(3) . . ?
C71 C70 H70A 120.8 . . ?
C69 C70 H70A 120.8 . . ?
C70 C71 C66 120.6(3) . . ?
C70 C71 H71A 119.7 . . ?
C66 C71 H71A 119.7 . . ?
C72 O32 Gd2 132.73(19) . . ?
C72 O33 Fe3 130.96(19) . . ?
O32 C72 O33 126.0(3) . . ?
O32 C72 C73 118.4(3) . . ?
O33 C72 C73 115.6(3) . . ?
C74 C73 C78 120.1(3) . . ?
C74 C73 C72 120.9(3) . . ?
C78 C73 C72 119.0(3) . . ?
C73 C74 C75 120.1(3) . . ?
C73 C74 H74A 119.9 . . ?
C75 C74 H74A 119.9 . . ?
C76 C75 C74 118.9(3) . . ?
C76 C75 H75A 120.5 . . ?
C74 C75 H75A 120.5 . . ?
C77 C76 C75 121.6(3) . . ?
C77 C76 Cl3 118.8(3) . . ?
C75 C76 Cl3 119.6(3) . . ?
C76 C77 C78 119.2(3) . . ?
C76 C77 H77A 120.4 . . ?
C78 C77 H77A 120.4 . . ?
C77 C78 C73 120.0(3) . . ?
C77 C78 H78A 120.0 . . ?
C73 C78 H78A 120.0 . . ?
C79 O34 Fe4 132.34(19) . . ?
C79 O35 Gd3 131.85(19) . . ?
O35 C79 O34 124.3(3) . . ?
O35 C79 C80 118.8(3) . . ?
O34 C79 C80 116.9(3) . . ?
C81 C80 C85 119.8(3) . . ?
C81 C80 C79 119.8(3) . . ?
C85 C80 C79 120.4(3) . . ?
C82 C81 C80 120.8(3) . . ?
C82 C81 H81A 119.6 . . ?
C80 C81 H81A 119.6 . . ?
C81 C82 C83 118.8(3) . . ?
C81 C82 H82A 120.6 . . ?
C83 C82 H82A 120.6 . . ?
C84 C83 C82 121.6(3) . . ?
C84 C83 Cl4 119.7(2) . . ?
C82 C83 Cl4 118.7(2) . . ?
C83 C84 C85 119.1(3) . . ?
C83 C84 H84A 120.4 . . ?
C85 C84 H84A 120.4 . . ?
C84 C85 C80 119.9(3) . . ?
C84 C85 H85A 120.0 . . ?
C80 C85 H85A 120.0 . . ?
C86 O36 Gd3 129.36(19) . . ?
C86 O37 Fe5 131.8(2) . . ?
O37 C86 O36 125.5(3) . . ?
O37 C86 C87 115.9(3) . . ?
O36 C86 C87 118.6(3) . . ?
C92 C87 C88 119.0(3) . . ?
C92 C87 C86 120.1(3) . . ?
C88 C87 C86 120.9(3) . . ?
C89 C88 C87 120.6(3) . . ?
C89 C88 H88A 119.7 . . ?
C87 C88 H88A 119.7 . . ?
C90 C89 C88 118.9(3) . . ?
C90 C89 H89A 120.5 . . ?
C88 C89 H89A 120.5 . . ?
C89 C90 C91 122.1(3) . . ?
C89 C90 Cl5 119.7(2) . . ?
C91 C90 Cl5 118.1(3) . . ?
C92 C91 C90 118.1(3) . . ?
C92 C91 H91A 120.9 . . ?
C90 C91 H91A 120.9 . . ?
C91 C92 C87 121.1(3) . . ?
C91 C92 H92A 119.4 . . ?
C87 C92 H92A 119.4 . . ?
C93 O38 Fe6 132.11(19) . . ?
C93 O39 Gd1 133.18(18) . . ?
O39 C93 O38 124.7(3) . . ?
O39 C93 C94 118.5(3) . . ?
O38 C93 C94 116.8(3) . . ?
C95 C94 C99 119.4(3) . . ?
C95 C94 C93 120.4(3) . . ?
C99 C94 C93 120.2(3) . . ?
C96 C95 C94 120.9(3) . . ?
C96 C95 H95A 119.6 . . ?
C94 C95 H95A 119.6 . . ?
C95 C96 C97 118.8(3) . . ?
C95 C96 H96A 120.6 . . ?
C97 C96 H96A 120.6 . . ?
C96 C97 C98 121.5(3) . . ?
C96 C97 Cl6 119.3(2) . . ?
C98 C97 Cl6 119.2(3) . . ?
C99 C98 C97 119.1(3) . . ?
C99 C98 H98A 120.4 . . ?
C97 C98 H98A 120.4 . . ?
C98 C99 C94 120.3(3) . . ?
C98 C99 H99A 119.8 . . ?
C94 C99 H99A 119.8 . . ?
C101 O101 H101 102(3) . . ?
O101 C101 H10A 109.5 . . ?
O101 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
O101 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C102 O102 H102 109(3) . . ?
O102 C102 H10D 109.5 . . ?
O102 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
O102 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C103 O103 H103 105(3) . . ?
O103 C103 H10G 109.5 . . ?
O103 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
O103 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C104 O104 H104 104(3) . . ?
O104 C104 H10J 109.5 . . ?
O104 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
O104 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C105 O105 H105 105(3) . . ?
O105 C105 H10M 109.5 . . ?
O105 C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
O105 C105 H10O 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C106 O106 H106 109.5 . . ?
O106 C106 H10P 109.5 . . ?
O106 C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
O106 C106 H10R 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C107 O107 H107 96(3) . . ?
O107 C107 H10S 109.5 . . ?
O107 C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?
O107 C107 H10U 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
C108 O108 H108 104(5) . . ?
O108 C108 H10V 109.5 . . ?
O108 C108 H10W 109.5 . . ?
H10V C108 H10W 109.5 . . ?
O108 C108 H10X 109.5 . . ?
H10V C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O101 H101 O15 0.86(3) 2.03(3) 2.883(3) 169(4) .
O102 H102 O27 0.81(3) 1.96(3) 2.766(3) 172(4) .
O103 H103 O24 0.86(3) 1.96(3) 2.807(3) 171(5) .
O104 H104 O21 0.82(3) 2.07(3) 2.842(3) 157(4) .
O105 H105 O102 0.84(3) 1.98(3) 2.800(4) 167(4) .
O106 H106 O12 0.84 2.04 2.775(4) 146.2 .
O107 H107 O108 0.89(3) 1.84(4) 2.714(4) 164(5) .
O108 H108 O107 0.86(4) 1.97(5) 2.744(5) 151(7) 3_666

_refine_diff_density_max         1.614
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.107

_shelxl_version_number           2014-3


