# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2073761'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;

_audit_creation_date             2017-05-17T22:08:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'C56 H64 Cr2 Fe4 N4 O22 Tb2, 2(C7 H8), 2(C4 H8 O)'
_chemical_formula_sum            'C78 H96 Cr2 Fe4 N4 O24 Tb2'
_chemical_formula_weight         2118.82

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0231(4)
_cell_length_b                   17.2324(5)
_cell_length_c                   15.6619(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.7370(10)
_cell_angle_gamma                90
_cell_volume                     3996.21(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      26.3

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2132

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_T_max  0.7459

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_number            53330
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.101
_diffrn_reflns_theta_max         29.603
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             11218
_reflns_number_gt                8491
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11218
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.117

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'

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 0.54638(2) 0.60959(2) 0.50881(2) 0.02081(5) Uani 1 1 d . . . . .
Fe1 Fe 0.09202(9) 0.30047(7) 0.48723(8) 0.0276(2) Uani 0.56 1 d . . P A 1
O1 O 0.2392(4) 0.4897(3) 0.4908(4) 0.0218(11) Uani 0.56 1 d . . P A 1
O2 O 0.3180(7) 0.3851(6) 0.5463(7) 0.0277(18) Uani 0.56 1 d . . P A 1
C1 C 0.2459(6) 0.4220(5) 0.5266(6) 0.0222(16) Uani 0.56 1 d . . P A 1
C2 C 0.1608(4) 0.3913(4) 0.5486(5) 0.0242(12) Uani 0.56 1 d . . P A 1
C3 C 0.0730(5) 0.4154(4) 0.5110(5) 0.0298(13) Uani 0.56 1 d . . P A 1
H3A H 0.0586 0.455502 0.469289 0.036 Uiso 0.56 1 calc R U P A 1
C4 C 0.0099(5) 0.3689(5) 0.5470(5) 0.0333(15) Uani 0.56 1 d . . P A 1
H4A H -0.054058 0.371799 0.532588 0.04 Uiso 0.56 1 calc R U P A 1
C5 C 0.0593(5) 0.3180(4) 0.6076(5) 0.0355(15) Uani 0.56 1 d . . P A 1
H5A H 0.034036 0.281037 0.641652 0.043 Uiso 0.56 1 calc R U P A 1
C6 C 0.1540(5) 0.3308(4) 0.6095(4) 0.0277(13) Uani 0.56 1 d . . P A 1
H6A H 0.202496 0.304355 0.644343 0.033 Uiso 0.56 1 calc R U P A 1
C7 C 0.1653(5) 0.2562(5) 0.3984(6) 0.0334(16) Uani 0.56 1 d . . P A 1
H7A H 0.224373 0.271261 0.391262 0.04 Uiso 0.56 1 calc R U P A 1
C8 C 0.1432(6) 0.1973(4) 0.4552(6) 0.043(2) Uani 0.56 1 d . . P A 1
H8A H 0.184957 0.167238 0.493923 0.052 Uiso 0.56 1 calc R U P A 1
C9 C 0.0494(6) 0.1917(5) 0.4438(7) 0.046(2) Uani 0.56 1 d . . P A 1
H9A H 0.016405 0.155997 0.472604 0.055 Uiso 0.56 1 calc R U P A 1
C10 C 0.0121(5) 0.2465(5) 0.3836(6) 0.0413(18) Uani 0.56 1 d . . P A 1
H10A H -0.05056 0.255063 0.364533 0.05 Uiso 0.56 1 calc R U P A 1
C11 C 0.0842(6) 0.2879(4) 0.3551(6) 0.0374(17) Uani 0.56 1 d . . P A 1
H11A H 0.078238 0.329217 0.314336 0.045 Uiso 0.56 1 calc R U P A 1
Fe1B Fe 0.07977(10) 0.31250(9) 0.44933(9) 0.0231(3) Uani 0.44 1 d . . P A 2
O1B O 0.2356(6) 0.4981(5) 0.4645(4) 0.0201(19) Uiso 0.44 1 d . . P A 2
O2B O 0.3066(10) 0.3923(8) 0.5317(8) 0.021(3) Uiso 0.44 1 d . . P A 2
C1B C 0.2382(8) 0.4346(8) 0.5043(7) 0.021(3) Uiso 0.44 1 d . . P A 2
C2B C 0.1461(6) 0.4028(5) 0.5171(6) 0.021(2) Uiso 0.44 1 d . . P A 2
C3B C 0.0607(5) 0.4278(5) 0.4705(6) 0.0228(17) Uiso 0.44 1 d . . P A 2
H3BA H 0.051352 0.467217 0.427459 0.027 Uiso 0.44 1 calc R U P A 2
C4B C -0.0075(6) 0.3835(5) 0.4999(6) 0.0268(17) Uiso 0.44 1 d . . P A 2
H4BA H -0.070526 0.388181 0.479685 0.032 Uiso 0.44 1 calc R U P A 2
C5B C 0.0336(6) 0.3308(6) 0.5645(6) 0.0265(18) Uiso 0.44 1 d . . P A 2
H5BA H 0.003071 0.294631 0.595125 0.032 Uiso 0.44 1 calc R U P A 2
C6B C 0.1301(6) 0.3420(5) 0.5752(6) 0.0220(18) Uiso 0.44 1 d . . P A 2
H6BA H 0.174695 0.314233 0.613627 0.026 Uiso 0.44 1 calc R U P A 2
C7B C 0.1593(9) 0.2741(7) 0.3659(7) 0.035(3) Uiso 0.44 1 d . . P A 2
H7BA H 0.217213 0.293922 0.361074 0.042 Uiso 0.44 1 calc R U P A 2
C8B C 0.1422(8) 0.2131(7) 0.4213(7) 0.035(3) Uiso 0.44 1 d . . P A 2
H8BA H 0.185968 0.184502 0.459679 0.042 Uiso 0.44 1 calc R U P A 2
C9B C 0.0456(9) 0.2027(8) 0.4082(8) 0.038(3) Uiso 0.44 1 d . . P A 2
H9BA H 0.014162 0.165358 0.436386 0.046 Uiso 0.44 1 calc R U P A 2
C10B C 0.0055(8) 0.2580(6) 0.3459(7) 0.035(3) Uiso 0.44 1 d . . P A 2
H10B H -0.057267 0.265009 0.325813 0.042 Uiso 0.44 1 calc R U P A 2
C11B C 0.0768(8) 0.3006(6) 0.3192(7) 0.036(3) Uiso 0.44 1 d . . P A 2
H11B H 0.069962 0.340486 0.2768 0.044 Uiso 0.44 1 calc R U P A 2
Fe2 Fe 0.29018(4) 0.86103(3) 0.53154(3) 0.03327(12) Uani 1 1 d . . . . .
Cr1 Cr 0.33732(3) 0.55028(3) 0.43742(4) 0.02647(12) Uani 1 1 d . . . . .
O3 O 0.43579(15) 0.68209(13) 0.56502(16) 0.0300(5) Uani 1 1 d . . . . .
O4 O 0.29946(16) 0.64408(14) 0.49522(18) 0.0359(6) Uani 1 1 d . . . . .
O5 O 0.43265(16) 0.60810(13) 0.39350(16) 0.0306(5) Uani 1 1 d . . . . .
O6 O 0.36660(15) 0.45457(13) 0.38044(14) 0.0261(5) Uani 1 1 d . . . . .
O7 O 0.1103(5) 0.7149(4) 0.2599(4) 0.0492(16) Uani 0.56 1 d . . P A 1
H1 H 0.112726 0.735693 0.2076 0.059 Uiso 0.56 1 d R U P A 1
O7B O 0.1116(5) 0.7419(4) 0.2802(5) 0.0360(19) Uiso 0.44 1 d . . P A 2
H1B H 0.113982 0.753686 0.224651 0.043 Uiso 0.44 1 d R U P A 2
O8 O 0.61885(16) 0.72030(13) 0.59588(16) 0.0312(5) Uani 1 1 d . . . . .
O9 O 0.55857(18) 0.74671(14) 0.46366(17) 0.0362(6) Uani 1 1 d . . . . .
O10 O 0.6103(3) 0.84014(16) 0.5520(2) 0.0678(10) Uani 1 1 d . . . . .
O11 O 0.43013(14) 0.52079(12) 0.53573(14) 0.0218(4) Uani 1 1 d . . . . .
H2 H 0.413551 0.525341 0.588099 0.026 Uiso 1 1 d R U . . .
N1 N 0.2533(4) 0.5771(3) 0.3257(4) 0.0233(11) Uani 0.56 1 d . . P A 1
N1B N 0.2712(5) 0.5735(5) 0.3002(5) 0.0209(18) Uiso 0.44 1 d . . P A 2
N2 N 0.5961(2) 0.77145(17) 0.5372(2) 0.0388(7) Uani 1 1 d . . . . .
C12 C 0.3524(2) 0.68903(19) 0.5455(2) 0.0290(7) Uani 1 1 d . . . . .
C13 C 0.3092(2) 0.75384(19) 0.5849(2) 0.0285(7) Uani 1 1 d . . . . .
C14 C 0.3556(2) 0.81097(19) 0.6423(2) 0.0285(7) Uani 1 1 d . . . . .
H14A H 0.41878 0.812619 0.663048 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2908(3) 0.8646(2) 0.6625(2) 0.0336(8) Uani 1 1 d . . . . .
H15A H 0.303039 0.908565 0.699206 0.04 Uiso 1 1 calc R U . . .
C16 C 0.2051(3) 0.8414(2) 0.6189(3) 0.0384(9) Uani 1 1 d . . . . .
H16A H 0.149735 0.867142 0.621464 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2153(2) 0.7732(2) 0.5705(3) 0.0382(9) Uani 1 1 d . . . . .
H17A H 0.168234 0.745558 0.535011 0.046 Uiso 1 1 calc R U . . .
C18 C 0.3401(4) 0.8594(3) 0.4189(3) 0.0617(13) Uani 1 1 d . . . . .
H18A H 0.369764 0.816785 0.397318 0.074 Uiso 1 1 calc R U . . .
C19 C 0.3825(4) 0.9185(3) 0.4731(3) 0.0596(13) Uani 1 1 d . . . . .
H19A H 0.445331 0.922913 0.494679 0.072 Uiso 1 1 calc R U . . .
C20 C 0.3144(4) 0.9700(3) 0.4895(3) 0.0665(15) Uani 1 1 d . . . . .
H20A H 0.323471 1.015725 0.523743 0.08 Uiso 1 1 calc R U . . .
C21 C 0.2307(5) 0.9423(4) 0.4464(3) 0.0784(19) Uani 1 1 d . . . . .
H21A H 0.173375 0.965393 0.447079 0.094 Uiso 1 1 calc R U . . .
C22 C 0.2473(5) 0.8738(4) 0.4019(3) 0.0766(18) Uani 1 1 d . . . . .
H22A H 0.203077 0.842927 0.366791 0.092 Uiso 1 1 calc R U . . .
C23 C 0.4005(12) 0.6360(10) 0.3127(12) 0.042(3) Uani 0.56 1 d . . P A 1
H23A H 0.41714 0.599534 0.269209 0.05 Uiso 0.56 1 calc R U P A 1
H23B H 0.430056 0.686339 0.305231 0.05 Uiso 0.56 1 calc R U P A 1
C24 C 0.3001(4) 0.6473(4) 0.2956(4) 0.0341(14) Uani 0.56 1 d . . P A 1
H24A H 0.27923 0.655369 0.232861 0.041 Uiso 0.56 1 calc R U P A 1
H24B H 0.284309 0.694074 0.326639 0.041 Uiso 0.56 1 calc R U P A 1
C25 C 0.2864(5) 0.4375(4) 0.3170(4) 0.0306(13) Uani 0.56 1 d . . P A 1
H25A H 0.236389 0.421371 0.346896 0.037 Uiso 0.56 1 calc R U P A 1
H25B H 0.299134 0.394541 0.278878 0.037 Uiso 0.56 1 calc R U P A 1
C26 C 0.2601(7) 0.5090(7) 0.2642(6) 0.034(2) Uani 0.56 1 d . . P A 1
H26A H 0.201277 0.500756 0.226052 0.041 Uiso 0.56 1 calc R U P A 1
H26B H 0.305941 0.520399 0.227359 0.041 Uiso 0.56 1 calc R U P A 1
C27 C 0.0998(5) 0.6336(4) 0.2588(4) 0.0379(15) Uani 0.56 1 d . . P A 1
H27A H 0.115821 0.612595 0.204512 0.045 Uiso 0.56 1 calc R U P A 1
H27B H 0.035773 0.620618 0.259748 0.045 Uiso 0.56 1 calc R U P A 1
C28 C 0.1592(4) 0.5960(4) 0.3360(4) 0.0318(14) Uani 0.56 1 d . . P A 1
H28A H 0.161702 0.631098 0.386416 0.038 Uiso 0.56 1 calc R U P A 1
H28B H 0.129538 0.547413 0.35008 0.038 Uiso 0.56 1 calc R U P A 1
C29 C 0.5865(6) 0.9470(5) 0.2787(5) 0.0398(17) Uiso 0.56 1 d . . P B 1
C30 C 0.5868(7) 0.8891(6) 0.3118(7) 0.053(3) Uiso 0.56 1 d . . P B 1
H30A H 0.533074 0.871833 0.330187 0.064 Uiso 0.56 1 calc R U P B 1
C31 C 0.6737(5) 0.8349(5) 0.3290(6) 0.0487(18) Uiso 0.56 1 d . . P B 1
H31A H 0.690956 0.803275 0.378792 0.058 Uiso 0.56 1 calc R U P B 1
C32 C 0.7195(5) 0.8408(5) 0.2615(5) 0.0467(18) Uiso 0.56 1 d . . P B 1
H32A H 0.764497 0.803665 0.254739 0.056 Uiso 0.56 1 calc R U P B 1
C33 C 0.7004(6) 0.9010(5) 0.2024(6) 0.046(2) Uiso 0.56 1 d . . P B 1
H33A H 0.734034 0.906063 0.156506 0.055 Uiso 0.56 1 calc R U P B 1
C34 C 0.6336(5) 0.9529(5) 0.2100(5) 0.0431(17) Uiso 0.56 1 d . . P B 1
H34A H 0.619459 0.993104 0.168412 0.052 Uiso 0.56 1 calc R U P B 1
C35 C 0.5153(6) 1.0059(5) 0.2913(6) 0.057(2) Uiso 0.56 1 d . . P B 1
H35A H 0.523699 1.053134 0.258693 0.086 Uiso 0.56 1 calc R U P B 1
H35B H 0.455217 0.984358 0.270445 0.086 Uiso 0.56 1 calc R U P B 1
H35C H 0.520879 1.018534 0.353022 0.086 Uiso 0.56 1 calc R U P B 1
C23B C 0.4093(16) 0.6511(11) 0.3130(16) 0.026(3) Uiso 0.44 1 d . . P A 2
H23C H 0.463973 0.659131 0.286539 0.032 Uiso 0.44 1 calc R U P A 2
H23D H 0.384679 0.702533 0.324635 0.032 Uiso 0.44 1 calc R U P A 2
C24B C 0.3399(5) 0.6059(5) 0.2517(5) 0.0290(16) Uiso 0.44 1 d . . P A 2
H24C H 0.310179 0.640385 0.204897 0.035 Uiso 0.44 1 calc R U P A 2
H24D H 0.369722 0.563199 0.22506 0.035 Uiso 0.44 1 calc R U P A 2
C25B C 0.3269(6) 0.4381(5) 0.2933(5) 0.0242(16) Uiso 0.44 1 d . . P A 2
H25C H 0.307452 0.383227 0.287218 0.029 Uiso 0.44 1 calc R U P A 2
H25D H 0.370499 0.448097 0.253725 0.029 Uiso 0.44 1 calc R U P A 2
C26B C 0.2438(10) 0.4936(9) 0.2723(10) 0.028(3) Uiso 0.44 1 d . . P A 2
H26C H 0.220501 0.492908 0.209332 0.033 Uiso 0.44 1 calc R U P A 2
H26D H 0.195072 0.475676 0.302947 0.033 Uiso 0.44 1 calc R U P A 2
C27B C 0.1966(6) 0.7060(5) 0.3013(6) 0.0358(18) Uiso 0.44 1 d . . P A 2
H27C H 0.22262 0.71675 0.362563 0.043 Uiso 0.44 1 calc R U P A 2
H27D H 0.238198 0.726945 0.264307 0.043 Uiso 0.44 1 calc R U P A 2
C28B C 0.1852(5) 0.6185(4) 0.2872(5) 0.0291(16) Uiso 0.44 1 d . . P A 2
H28C H 0.146543 0.598284 0.327437 0.035 Uiso 0.44 1 calc R U P A 2
H28D H 0.153162 0.609366 0.227461 0.035 Uiso 0.44 1 calc R U P A 2
C29B C 0.5471(8) 0.9562(6) 0.2716(7) 0.043(2) Uiso 0.44 1 d . . P C 2
H29A H 0.493608 0.976812 0.287657 0.051 Uiso 0.44 1 calc R U P C 2
C30B C 0.6062(7) 0.8884(6) 0.3385(7) 0.033(2) Uiso 0.44 1 d . . P C 2
H30B H 0.609472 0.878279 0.398586 0.04 Uiso 0.44 1 calc R U P C 2
C31B C 0.6496(7) 0.8515(6) 0.2731(6) 0.043(2) Uiso 0.44 1 d . . P C 2
C32B C 0.6747(9) 0.8809(7) 0.1961(8) 0.050(3) Uiso 0.44 1 d . . P C 2
H32B H 0.720355 0.85528 0.171555 0.06 Uiso 0.44 1 calc R U P C 2
C33B C 0.6349(6) 0.9447(6) 0.1572(7) 0.042(2) Uiso 0.44 1 d . . P C 2
H33B H 0.650157 0.962786 0.104149 0.05 Uiso 0.44 1 calc R U P C 2
C34B C 0.5722(6) 0.9831(6) 0.1954(6) 0.043(2) Uiso 0.44 1 d . . P C 2
H34B H 0.545224 1.029077 0.169312 0.051 Uiso 0.44 1 calc R U P C 2
C35B C 0.6909(9) 0.7767(8) 0.3143(9) 0.072(3) Uiso 0.44 1 d . . P C 2
H35D H 0.665565 0.765487 0.366717 0.107 Uiso 0.44 1 calc R U P C 2
H35E H 0.677129 0.733756 0.273187 0.107 Uiso 0.44 1 calc R U P C 2
H35F H 0.756514 0.782775 0.329646 0.107 Uiso 0.44 1 calc R U P C 2
O12 O 0.5969(4) 0.4458(3) 0.2971(4) 0.0395(14) Uiso 0.56 1 d . . P D 1
C36 C 0.5592(7) 0.3784(5) 0.2491(6) 0.053(2) Uiso 0.56 1 d . . P D 1
H36A H 0.509996 0.355611 0.275766 0.063 Uiso 0.56 1 calc R U P D 1
H36B H 0.606279 0.338398 0.247551 0.063 Uiso 0.56 1 calc R U P D 1
C37 C 0.5207(9) 0.4099(7) 0.1522(8) 0.072(3) Uiso 0.56 1 d . . P D 1
H37A H 0.544172 0.377591 0.108677 0.086 Uiso 0.56 1 calc R U P D 1
H37B H 0.453924 0.407086 0.14075 0.086 Uiso 0.56 1 calc R U P D 1
C38 C 0.5498(8) 0.4892(7) 0.1465(8) 0.081(3) Uiso 0.56 1 d . . P D 1
H38A H 0.589542 0.493636 0.102353 0.097 Uiso 0.56 1 calc R U P D 1
H38B H 0.496744 0.523285 0.129097 0.097 Uiso 0.56 1 calc R U P D 1
C39 C 0.5980(7) 0.5124(5) 0.2300(6) 0.038(2) Uiso 0.56 1 d . . P D 1
H39A H 0.569458 0.559387 0.249874 0.046 Uiso 0.56 1 calc R U P D 1
H39B H 0.661144 0.525355 0.225214 0.046 Uiso 0.56 1 calc R U P D 1
O12B O 0.5711(5) 0.4607(4) 0.2877(5) 0.0382(18) Uiso 0.44 1 d . . P E 2
C36B C 0.5181(7) 0.4037(6) 0.2439(6) 0.040(2) Uiso 0.44 1 d . . P E 2
H36C H 0.453669 0.419036 0.233792 0.048 Uiso 0.44 1 calc R U P E 2
H36D H 0.524957 0.354218 0.276434 0.048 Uiso 0.44 1 calc R U P E 2
C37B C 0.5553(9) 0.3962(7) 0.1547(8) 0.049(3) Uiso 0.44 1 d . . P E 2
H37C H 0.595559 0.350658 0.155223 0.059 Uiso 0.44 1 calc R U P E 2
H37D H 0.505112 0.391685 0.105075 0.059 Uiso 0.44 1 calc R U P E 2
C38B C 0.6052(9) 0.4689(7) 0.1508(8) 0.062(3) Uiso 0.44 1 d . . P E 2
H38C H 0.569988 0.505111 0.10906 0.074 Uiso 0.44 1 calc R U P E 2
H38D H 0.663722 0.458635 0.131896 0.074 Uiso 0.44 1 calc R U P E 2
C39B C 0.6214(10) 0.5053(9) 0.2444(10) 0.063(4) Uiso 0.44 1 d . . P E 2
H39C H 0.685973 0.502865 0.270913 0.076 Uiso 0.44 1 calc R U P E 2
H39D H 0.601046 0.559998 0.242946 0.076 Uiso 0.44 1 calc R U P E 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O5 2.267(2) . ?
Tb1 O6 2.274(2) 3_666 ?
Tb1 O2 2.345(11) 3_666 ?
Tb1 O3 2.365(2) . ?
Tb1 O11 2.396(2) 3_666 ?
Tb1 O2B 2.399(16) 3_666 ?
Tb1 O11 2.412(2) . ?
Tb1 O9 2.482(2) . ?
Tb1 O8 2.486(2) . ?
Tb1 N2 2.902(3) . ?
Tb1 Cr1 3.2944(5) 3_666 ?
Tb1 Cr1 3.3122(5) . ?
Fe1 C2 2.026(7) . ?
Fe1 C8 2.033(7) . ?
Fe1 C4 2.045(7) . ?
Fe1 C3 2.045(7) . ?
Fe1 C5 2.049(7) . ?
Fe1 C6 2.050(7) . ?
Fe1 C9 2.060(7) . ?
Fe1 C7 2.060(7) . ?
Fe1 C11 2.065(8) . ?
Fe1 C10 2.069(8) . ?
O1 C1 1.291(10) . ?
O1 Cr1 2.093(6) . ?
O2 C1 1.249(15) . ?
C1 C2 1.477(10) . ?
C2 C3 1.413(10) . ?
C2 C6 1.428(10) . ?
C3 C4 1.429(10) . ?
C3 H3A 0.95 . ?
C4 C5 1.409(11) . ?
C4 H4A 0.95 . ?
C5 C6 1.435(9) . ?
C5 H5A 0.95 . ?
C6 H6A 0.95 . ?
C7 C11 1.401(12) . ?
C7 C8 1.425(12) . ?
C7 H7A 0.95 . ?
C8 C9 1.393(12) . ?
C8 H8A 0.95 . ?
C9 C10 1.384(14) . ?
C9 H9A 0.95 . ?
C10 C11 1.431(11) . ?
C10 H10A 0.95 . ?
C11 H11A 0.95 . ?
Fe1B C7B 2.025(12) . ?
Fe1B C10B 2.035(11) . ?
Fe1B C9B 2.036(13) . ?
Fe1B C8B 2.036(12) . ?
Fe1B C11B 2.041(11) . ?
Fe1B C3B 2.043(8) . ?
Fe1B C2B 2.045(9) . ?
Fe1B C4B 2.047(8) . ?
Fe1B C6B 2.053(9) . ?
Fe1B C5B 2.063(9) . ?
O1B C1B 1.258(13) . ?
O1B Cr1 1.882(8) . ?
O2B C1B 1.273(18) . ?
C1B C2B 1.533(16) . ?
C2B C3B 1.431(12) . ?
C2B C6B 1.436(11) . ?
C3B C4B 1.416(12) . ?
C3B H3BA 0.95 . ?
C4B C5B 1.421(12) . ?
C4B H4BA 0.95 . ?
C5B C6B 1.444(12) . ?
C5B H5BA 0.95 . ?
C6B H6BA 0.95 . ?
C7B C11B 1.404(16) . ?
C7B C8B 1.413(14) . ?
C7B H7BA 0.95 . ?
C8B C9B 1.443(17) . ?
C8B H8BA 0.95 . ?
C9B C10B 1.423(15) . ?
C9B H9BA 0.95 . ?
C10B C11B 1.419(16) . ?
C10B H10B 0.95 . ?
C11B H11B 0.95 . ?
Fe2 C13 2.028(3) . ?
Fe2 C18 2.031(5) . ?
Fe2 C21 2.033(5) . ?
Fe2 C22 2.035(5) . ?
Fe2 C14 2.035(3) . ?
Fe2 C17 2.040(4) . ?
Fe2 C19 2.043(5) . ?
Fe2 C20 2.043(5) . ?
Fe2 C15 2.051(4) . ?
Fe2 C16 2.052(4) . ?
Cr1 O6 1.960(2) . ?
Cr1 O11 1.961(2) . ?
Cr1 O5 1.962(2) . ?
Cr1 O4 1.982(2) . ?
Cr1 N1 2.030(5) . ?
Cr1 N1B 2.246(8) . ?
O3 C12 1.244(4) . ?
O4 C12 1.281(4) . ?
O5 C23 1.363(18) . ?
O5 C23B 1.45(2) . ?
O6 C25B 1.422(8) . ?
O6 C25 1.456(6) . ?
O7 C27 1.410(9) . ?
O7 H1 0.9 . ?
O7B C27B 1.406(11) . ?
O7B H1B 0.9 . ?
O8 N2 1.278(4) . ?
O9 N2 1.267(4) . ?
O10 N2 1.218(4) . ?
O11 H2 0.9 . ?
N1 C28 1.486(8) . ?
N1 C24 1.514(8) . ?
N1 C26 1.533(12) . ?
N1B C26B 1.482(16) . ?
N1B C24B 1.489(10) . ?
N1B C28B 1.491(11) . ?
C12 C13 1.478(5) . ?
C13 C17 1.430(5) . ?
C13 C14 1.432(5) . ?
C14 C15 1.416(5) . ?
C14 H14A 0.95 . ?
C15 C16 1.409(5) . ?
C15 H15A 0.95 . ?
C16 C17 1.420(5) . ?
C16 H16A 0.95 . ?
C17 H17A 0.95 . ?
C18 C22 1.397(8) . ?
C18 C19 1.408(8) . ?
C18 H18A 0.95 . ?
C19 C20 1.411(7) . ?
C19 H19A 0.95 . ?
C20 C21 1.406(8) . ?
C20 H20A 0.95 . ?
C21 C22 1.414(8) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.50(2) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.499(13) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.522(8) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C30 1.124(11) . ?
C29 C34 1.388(11) . ?
C29 C35 1.512(12) . ?
C30 C31 1.591(13) . ?
C30 H30A 0.95 . ?
C31 C32 1.359(11) . ?
C31 H31A 0.95 . ?
C32 C33 1.387(12) . ?
C32 H32A 0.95 . ?
C33 C34 1.365(12) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C23B C24B 1.51(2) . ?
C23B H23C 0.99 . ?
C23B H23D 0.99 . ?
C24B H24C 0.99 . ?
C24B H24D 0.99 . ?
C25B C26B 1.562(18) . ?
C25B H25C 0.99 . ?
C25B H25D 0.99 . ?
C26B H26C 0.99 . ?
C26B H26D 0.99 . ?
C27B C28B 1.530(11) . ?
C27B H27C 0.99 . ?
C27B H27D 0.99 . ?
C28B H28C 0.99 . ?
C28B H28D 0.99 . ?
C29B C34B 1.391(13) . ?
C29B C30B 1.714(15) . ?
C29B H29A 0.95 . ?
C30B C31B 1.451(14) . ?
C30B H30B 0.95 . ?
C31B C32B 1.417(15) . ?
C31B C35B 1.526(16) . ?
C32B C33B 1.347(15) . ?
C32B H32B 0.95 . ?
C33B C34B 1.370(13) . ?
C33B H33B 0.95 . ?
C34B H34B 0.95 . ?
C35B H35D 0.98 . ?
C35B H35E 0.98 . ?
C35B H35F 0.98 . ?
O12 C36 1.445(10) . ?
O12 C39 1.559(11) . ?
C36 C37 1.623(14) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.442(16) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.440(14) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
O12B C39B 1.340(16) . ?
O12B C36B 1.372(12) . ?
C36B C37B 1.596(15) . ?
C36B H36C 0.99 . ?
C36B H36D 0.99 . ?
C37B C38B 1.467(16) . ?
C37B H37C 0.99 . ?
C37B H37D 0.99 . ?
C38B C39B 1.574(19) . ?
C38B H38C 0.99 . ?
C38B H38D 0.99 . ?
C39B H39C 0.99 . ?
C39B H39D 0.99 . ?

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
O5 Tb1 O6 149.40(8) . 3_666 ?
O5 Tb1 O2 107.0(2) . 3_666 ?
O6 Tb1 O2 82.9(2) 3_666 3_666 ?
O5 Tb1 O3 79.64(9) . . ?
O6 Tb1 O3 108.81(8) 3_666 . ?
O2 Tb1 O3 145.6(3) 3_666 . ?
O5 Tb1 O11 83.44(8) . 3_666 ?
O6 Tb1 O11 70.87(8) 3_666 3_666 ?
O2 Tb1 O11 75.5(3) 3_666 3_666 ?
O3 Tb1 O11 138.69(8) . 3_666 ?
O5 Tb1 O2B 113.1(3) . 3_666 ?
O6 Tb1 O2B 76.0(3) 3_666 3_666 ?
O2 Tb1 O2B 6.9(4) 3_666 3_666 ?
O3 Tb1 O2B 147.3(3) . 3_666 ?
O11 Tb1 O2B 73.9(3) 3_666 3_666 ?
O5 Tb1 O11 70.22(8) . . ?
O6 Tb1 O11 84.15(8) 3_666 . ?
O2 Tb1 O11 142.1(3) 3_666 . ?
O3 Tb1 O11 72.24(8) . . ?
O11 Tb1 O11 66.59(8) 3_666 . ?
O2B Tb1 O11 139.8(3) 3_666 . ?
O5 Tb1 O9 82.28(8) . . ?
O6 Tb1 O9 128.27(8) 3_666 . ?
O2 Tb1 O9 75.4(3) 3_666 . ?
O3 Tb1 O9 72.15(9) . . ?
O11 Tb1 O9 142.00(8) 3_666 . ?
O2B Tb1 O9 79.7(3) 3_666 . ?
O11 Tb1 O9 138.09(8) . . ?
O5 Tb1 O8 130.30(8) . . ?
O6 Tb1 O8 79.21(8) 3_666 . ?
O2 Tb1 O8 81.1(3) 3_666 . ?
O3 Tb1 O8 70.15(8) . . ?
O11 Tb1 O8 143.77(7) 3_666 . ?
O2B Tb1 O8 79.5(3) 3_666 . ?
O11 Tb1 O8 130.82(8) . . ?
O9 Tb1 O8 51.63(8) . . ?
O5 Tb1 N2 105.81(9) . . ?
O6 Tb1 N2 104.52(9) 3_666 . ?
O2 Tb1 N2 78.6(3) 3_666 . ?
O3 Tb1 N2 67.29(9) . . ?
O11 Tb1 N2 154.02(8) 3_666 . ?
O2B Tb1 N2 80.1(3) 3_666 . ?
O11 Tb1 N2 139.29(8) . . ?
O9 Tb1 N2 25.74(9) . . ?
O8 Tb1 N2 26.00(8) . . ?
O5 Tb1 Cr1 119.34(6) . 3_666 ?
O6 Tb1 Cr1 35.61(6) 3_666 3_666 ?
O2 Tb1 Cr1 70.8(2) 3_666 3_666 ?
O3 Tb1 Cr1 136.25(6) . 3_666 ?
O11 Tb1 Cr1 36.15(5) 3_666 3_666 ?
O11 Tb1 Cr1 78.06(5) . 3_666 ?
O9 Tb1 Cr1 143.84(6) . 3_666 ?
O8 Tb1 Cr1 109.71(6) . 3_666 ?
N2 Tb1 Cr1 130.77(7) . 3_666 ?
O5 Tb1 Cr1 35.28(6) . . ?
O6 Tb1 Cr1 119.82(6) 3_666 . ?
O2 Tb1 Cr1 136.1(3) 3_666 . ?
O3 Tb1 Cr1 66.60(6) . . ?
O11 Tb1 Cr1 77.90(5) 3_666 . ?
O2B Tb1 Cr1 140.3(3) 3_666 . ?
O11 Tb1 Cr1 35.91(5) . . ?
O9 Tb1 Cr1 108.00(6) . . ?
O8 Tb1 Cr1 136.40(6) . . ?
N2 Tb1 Cr1 123.57(7) . . ?
Cr1 Tb1 Cr1 105.060(12) 3_666 . ?
C2 Fe1 C8 127.5(3) . . ?
C2 Fe1 C4 68.7(3) . . ?
C8 Fe1 C4 154.2(4) . . ?
C2 Fe1 C3 40.6(3) . . ?
C8 Fe1 C3 164.2(3) . . ?
C4 Fe1 C3 40.9(3) . . ?
C2 Fe1 C5 68.4(3) . . ?
C8 Fe1 C5 121.0(4) . . ?
C4 Fe1 C5 40.3(3) . . ?
C3 Fe1 C5 68.1(3) . . ?
C2 Fe1 C6 41.0(3) . . ?
C8 Fe1 C6 108.8(3) . . ?
C4 Fe1 C6 68.9(3) . . ?
C3 Fe1 C6 68.8(3) . . ?
C5 Fe1 C6 41.0(3) . . ?
C2 Fe1 C9 164.8(4) . . ?
C8 Fe1 C9 39.8(4) . . ?
C4 Fe1 C9 119.9(3) . . ?
C3 Fe1 C9 153.8(4) . . ?
C5 Fe1 C9 109.2(3) . . ?
C6 Fe1 C9 127.4(4) . . ?
C2 Fe1 C7 108.6(3) . . ?
C8 Fe1 C7 40.7(3) . . ?
C4 Fe1 C7 162.8(4) . . ?
C3 Fe1 C7 126.1(3) . . ?
C5 Fe1 C7 156.1(4) . . ?
C6 Fe1 C7 121.0(3) . . ?
C9 Fe1 C7 67.1(3) . . ?
C2 Fe1 C11 119.6(3) . . ?
C8 Fe1 C11 67.7(3) . . ?
C4 Fe1 C11 125.7(4) . . ?
C3 Fe1 C11 107.3(3) . . ?
C5 Fe1 C11 162.9(3) . . ?
C6 Fe1 C11 154.5(3) . . ?
C9 Fe1 C11 67.1(4) . . ?
C7 Fe1 C11 39.7(3) . . ?
C2 Fe1 C10 154.3(4) . . ?
C8 Fe1 C10 66.8(4) . . ?
C4 Fe1 C10 107.7(3) . . ?
C3 Fe1 C10 119.9(3) . . ?
C5 Fe1 C10 126.2(3) . . ?
C6 Fe1 C10 163.5(3) . . ?
C9 Fe1 C10 39.2(4) . . ?
C7 Fe1 C10 67.0(3) . . ?
C11 Fe1 C10 40.5(3) . . ?
C1 O1 Cr1 128.0(5) . . ?
C1 O2 Tb1 131.4(7) . 3_666 ?
O2 C1 O1 124.6(8) . . ?
O2 C1 C2 120.6(8) . . ?
O1 C1 C2 114.7(8) . . ?
C3 C2 C6 109.0(6) . . ?
C3 C2 C1 125.5(7) . . ?
C6 C2 C1 125.5(7) . . ?
C3 C2 Fe1 70.4(4) . . ?
C6 C2 Fe1 70.4(4) . . ?
C1 C2 Fe1 124.0(5) . . ?
C2 C3 C4 107.8(7) . . ?
C2 C3 Fe1 69.0(4) . . ?
C4 C3 Fe1 69.5(4) . . ?
C2 C3 H3A 126.1 . . ?
C4 C3 H3A 126.1 . . ?
Fe1 C3 H3A 127 . . ?
C5 C4 C3 107.8(6) . . ?
C5 C4 Fe1 70.0(4) . . ?
C3 C4 Fe1 69.6(4) . . ?
C5 C4 H4A 126.1 . . ?
C3 C4 H4A 126.1 . . ?
Fe1 C4 H4A 125.9 . . ?
C4 C5 C6 109.0(6) . . ?
C4 C5 Fe1 69.7(4) . . ?
C6 C5 Fe1 69.6(4) . . ?
C4 C5 H5A 125.5 . . ?
C6 C5 H5A 125.5 . . ?
Fe1 C5 H5A 126.8 . . ?
C2 C6 C5 106.4(7) . . ?
C2 C6 Fe1 68.6(4) . . ?
C5 C6 Fe1 69.5(4) . . ?
C2 C6 H6A 126.8 . . ?
C5 C6 H6A 126.8 . . ?
Fe1 C6 H6A 126.7 . . ?
C11 C7 C8 107.8(7) . . ?
C11 C7 Fe1 70.3(4) . . ?
C8 C7 Fe1 68.6(4) . . ?
C11 C7 H7A 126.1 . . ?
C8 C7 H7A 126.1 . . ?
Fe1 C7 H7A 126.5 . . ?
C9 C8 C7 107.9(8) . . ?
C9 C8 Fe1 71.1(5) . . ?
C7 C8 Fe1 70.7(4) . . ?
C9 C8 H8A 126.1 . . ?
C7 C8 H8A 126.1 . . ?
Fe1 C8 H8A 123.8 . . ?
C10 C9 C8 108.9(8) . . ?
C10 C9 Fe1 70.8(5) . . ?
C8 C9 Fe1 69.1(4) . . ?
C10 C9 H9A 125.6 . . ?
C8 C9 H9A 125.6 . . ?
Fe1 C9 H9A 126.1 . . ?
C9 C10 C11 108.2(8) . . ?
C9 C10 Fe1 70.0(5) . . ?
C11 C10 Fe1 69.6(5) . . ?
C9 C10 H10A 125.9 . . ?
C11 C10 H10A 125.9 . . ?
Fe1 C10 H10A 126.1 . . ?
C7 C11 C10 107.2(8) . . ?
C7 C11 Fe1 70.0(5) . . ?
C10 C11 Fe1 69.9(5) . . ?
C7 C11 H11A 126.4 . . ?
C10 C11 H11A 126.4 . . ?
Fe1 C11 H11A 125.3 . . ?
C7B Fe1B C10B 68.8(5) . . ?
C7B Fe1B C9B 68.7(5) . . ?
C10B Fe1B C9B 40.9(4) . . ?
C7B Fe1B C8B 40.7(4) . . ?
C10B Fe1B C8B 69.5(5) . . ?
C9B Fe1B C8B 41.5(5) . . ?
C7B Fe1B C11B 40.4(4) . . ?
C10B Fe1B C11B 40.7(4) . . ?
C9B Fe1B C11B 68.2(5) . . ?
C8B Fe1B C11B 68.5(4) . . ?
C7B Fe1B C3B 122.5(4) . . ?
C10B Fe1B C3B 120.3(4) . . ?
C9B Fe1B C3B 157.0(4) . . ?
C8B Fe1B C3B 159.3(4) . . ?
C11B Fe1B C3B 106.3(4) . . ?
C7B Fe1B C2B 107.1(4) . . ?
C10B Fe1B C2B 156.6(4) . . ?
C9B Fe1B C2B 161.0(5) . . ?
C8B Fe1B C2B 123.4(4) . . ?
C11B Fe1B C2B 121.4(4) . . ?
C3B Fe1B C2B 41.0(3) . . ?
C7B Fe1B C4B 158.6(4) . . ?
C10B Fe1B C4B 106.5(4) . . ?
C9B Fe1B C4B 122.3(4) . . ?
C8B Fe1B C4B 159.1(5) . . ?
C11B Fe1B C4B 122.6(4) . . ?
C3B Fe1B C4B 40.5(3) . . ?
C2B Fe1B C4B 68.4(4) . . ?
C7B Fe1B C6B 122.6(4) . . ?
C10B Fe1B C6B 160.4(4) . . ?
C9B Fe1B C6B 124.5(4) . . ?
C8B Fe1B C6B 107.9(4) . . ?
C11B Fe1B C6B 157.8(4) . . ?
C3B Fe1B C6B 69.1(3) . . ?
C2B Fe1B C6B 41.0(3) . . ?
C4B Fe1B C6B 68.7(3) . . ?
C7B Fe1B C5B 159.4(4) . . ?
C10B Fe1B C5B 123.1(4) . . ?
C9B Fe1B C5B 108.3(4) . . ?
C8B Fe1B C5B 123.5(5) . . ?
C11B Fe1B C5B 159.2(4) . . ?
C3B Fe1B C5B 68.5(4) . . ?
C2B Fe1B C5B 68.7(4) . . ?
C4B Fe1B C5B 40.4(3) . . ?
C6B Fe1B C5B 41.1(3) . . ?
C1B O1B Cr1 124.7(8) . . ?
O1B C1B O2B 128.4(13) . . ?
O1B C1B C2B 115.0(10) . . ?
O2B C1B C2B 116.5(12) . . ?
C3B C2B C6B 108.2(8) . . ?
C3B C2B C1B 125.3(8) . . ?
C6B C2B C1B 126.5(8) . . ?
C3B C2B Fe1B 69.4(5) . . ?
C6B C2B Fe1B 69.8(5) . . ?
C1B C2B Fe1B 125.2(7) . . ?
C4B C3B C2B 107.9(8) . . ?
C4B C3B Fe1B 69.9(5) . . ?
C2B C3B Fe1B 69.6(5) . . ?
C4B C3B H3BA 126.1 . . ?
C2B C3B H3BA 126.1 . . ?
Fe1B C3B H3BA 126 . . ?
C3B C4B C5B 109.0(8) . . ?
C3B C4B Fe1B 69.6(5) . . ?
C5B C4B Fe1B 70.4(5) . . ?
C3B C4B H4BA 125.5 . . ?
C5B C4B H4BA 125.5 . . ?
Fe1B C4B H4BA 126.1 . . ?
C4B C5B C6B 107.7(8) . . ?
C4B C5B Fe1B 69.2(5) . . ?
C6B C5B Fe1B 69.1(5) . . ?
C4B C5B H5BA 126.1 . . ?
C6B C5B H5BA 126.1 . . ?
Fe1B C5B H5BA 127.2 . . ?
C2B C6B C5B 107.2(8) . . ?
C2B C6B Fe1B 69.2(5) . . ?
C5B C6B Fe1B 69.9(5) . . ?
C2B C6B H6BA 126.4 . . ?
C5B C6B H6BA 126.4 . . ?
Fe1B C6B H6BA 126.1 . . ?
C11B C7B C8B 109.0(11) . . ?
C11B C7B Fe1B 70.4(7) . . ?
C8B C7B Fe1B 70.1(7) . . ?
C11B C7B H7BA 125.5 . . ?
C8B C7B H7BA 125.5 . . ?
Fe1B C7B H7BA 125.6 . . ?
C7B C8B C9B 106.7(11) . . ?
C7B C8B Fe1B 69.2(7) . . ?
C9B C8B Fe1B 69.2(7) . . ?
C7B C8B H8BA 126.6 . . ?
C9B C8B H8BA 126.6 . . ?
Fe1B C8B H8BA 126.5 . . ?
C10B C9B C8B 108.3(11) . . ?
C10B C9B Fe1B 69.5(7) . . ?
C8B C9B Fe1B 69.3(7) . . ?
C10B C9B H9BA 125.9 . . ?
C8B C9B H9BA 125.9 . . ?
Fe1B C9B H9BA 126.9 . . ?
C11B C10B C9B 107.1(10) . . ?
C11B C10B Fe1B 69.8(6) . . ?
C9B C10B Fe1B 69.6(7) . . ?
C11B C10B H10B 126.4 . . ?
C9B C10B H10B 126.4 . . ?
Fe1B C10B H10B 125.7 . . ?
C7B C11B C10B 108.8(10) . . ?
C7B C11B Fe1B 69.2(7) . . ?
C10B C11B Fe1B 69.4(6) . . ?
C7B C11B H11B 125.6 . . ?
C10B C11B H11B 125.6 . . ?
Fe1B C11B H11B 127.4 . . ?
C13 Fe2 C18 107.39(19) . . ?
C13 Fe2 C21 156.0(2) . . ?
C18 Fe2 C21 68.0(2) . . ?
C13 Fe2 C22 120.5(2) . . ?
C18 Fe2 C22 40.2(2) . . ?
C21 Fe2 C22 40.7(2) . . ?
C13 Fe2 C14 41.28(13) . . ?
C18 Fe2 C14 122.57(19) . . ?
C21 Fe2 C14 161.1(2) . . ?
C22 Fe2 C14 157.2(2) . . ?
C13 Fe2 C17 41.16(14) . . ?
C18 Fe2 C17 123.6(2) . . ?
C21 Fe2 C17 120.2(2) . . ?
C22 Fe2 C17 106.3(2) . . ?
C14 Fe2 C17 69.03(15) . . ?
C13 Fe2 C19 124.59(19) . . ?
C18 Fe2 C19 40.4(2) . . ?
C21 Fe2 C19 68.2(3) . . ?
C22 Fe2 C19 68.0(3) . . ?
C14 Fe2 C19 108.70(18) . . ?
C17 Fe2 C19 160.84(19) . . ?
C13 Fe2 C20 161.8(2) . . ?
C18 Fe2 C20 67.7(2) . . ?
C21 Fe2 C20 40.3(2) . . ?
C22 Fe2 C20 67.8(3) . . ?
C14 Fe2 C20 125.3(2) . . ?
C17 Fe2 C20 156.3(2) . . ?
C19 Fe2 C20 40.4(2) . . ?
C13 Fe2 C15 68.78(14) . . ?
C18 Fe2 C15 158.4(2) . . ?
C21 Fe2 C15 124.2(2) . . ?
C22 Fe2 C15 160.3(2) . . ?
C14 Fe2 C15 40.56(14) . . ?
C17 Fe2 C15 68.43(15) . . ?
C19 Fe2 C15 123.02(19) . . ?
C20 Fe2 C15 108.92(19) . . ?
C13 Fe2 C16 68.58(15) . . ?
C18 Fe2 C16 160.1(2) . . ?
C21 Fe2 C16 107.2(2) . . ?
C22 Fe2 C16 123.7(2) . . ?
C14 Fe2 C16 68.12(15) . . ?
C17 Fe2 C16 40.62(14) . . ?
C19 Fe2 C16 157.71(19) . . ?
C20 Fe2 C16 122.10(19) . . ?
C15 Fe2 C16 40.18(15) . . ?
O1B Cr1 O6 87.4(3) . . ?
O1B Cr1 O11 101.3(2) . . ?
O6 Cr1 O11 87.42(9) . . ?
O1B Cr1 O5 171.9(2) . . ?
O6 Cr1 O5 91.97(10) . . ?
O11 Cr1 O5 86.72(9) . . ?
O1B Cr1 O4 88.8(3) . . ?
O6 Cr1 O4 176.10(10) . . ?
O11 Cr1 O4 94.22(10) . . ?
O5 Cr1 O4 91.65(11) . . ?
O6 Cr1 N1 87.37(18) . . ?
O11 Cr1 N1 172.50(19) . . ?
O5 Cr1 N1 88.08(18) . . ?
O4 Cr1 N1 91.32(19) . . ?
O6 Cr1 O1 89.42(16) . . ?
O11 Cr1 O1 90.73(17) . . ?
O5 Cr1 O1 177.03(18) . . ?
O4 Cr1 O1 87.03(17) . . ?
N1 Cr1 O1 94.6(2) . . ?
O1B Cr1 N1B 93.2(3) . . ?
O6 Cr1 N1B 79.1(2) . . ?
O11 Cr1 N1B 159.7(2) . . ?
O5 Cr1 N1B 78.8(2) . . ?
O4 Cr1 N1B 100.2(2) . . ?
O6 Cr1 Tb1 42.50(6) . 3_666 ?
O11 Cr1 Tb1 46.12(6) . 3_666 ?
O5 Cr1 Tb1 97.32(7) . 3_666 ?
O4 Cr1 Tb1 138.23(8) . 3_666 ?
N1 Cr1 Tb1 129.53(17) . 3_666 ?
O1 Cr1 Tb1 81.95(15) . 3_666 ?
O1B Cr1 Tb1 146.2(2) . . ?
O6 Cr1 Tb1 98.07(7) . . ?
O11 Cr1 Tb1 46.16(6) . . ?
O5 Cr1 Tb1 41.85(7) . . ?
O4 Cr1 Tb1 85.60(7) . . ?
N1 Cr1 Tb1 129.53(16) . . ?
O1 Cr1 Tb1 135.32(16) . . ?
N1B Cr1 Tb1 120.6(2) . . ?
Tb1 Cr1 Tb1 74.939(12) 3_666 . ?
C12 O3 Tb1 134.5(2) . . ?
C12 O4 Cr1 125.3(2) . . ?
C23 O5 Cr1 109.8(7) . . ?
C23B O5 Cr1 118.7(9) . . ?
C23 O5 Tb1 146.8(7) . . ?
C23B O5 Tb1 136.4(8) . . ?
Cr1 O5 Tb1 102.88(10) . . ?
C25B O6 Cr1 121.0(3) . . ?
C25 O6 Cr1 104.9(3) . . ?
C25 O6 Tb1 136.4(3) . 3_666 ?
Cr1 O6 Tb1 101.89(9) . 3_666 ?
C27 O7 H1 113.9 . . ?
C27B O7B H1B 98.3 . . ?
N2 O8 Tb1 95.48(19) . . ?
N2 O9 Tb1 95.98(19) . . ?
Cr1 O11 Tb1 97.73(9) . 3_666 ?
Cr1 O11 Tb1 97.93(9) . . ?
Tb1 O11 Tb1 113.41(8) 3_666 . ?
Cr1 O11 H2 115 . . ?
Tb1 O11 H2 115.1 3_666 . ?
Tb1 O11 H2 115.1 . . ?
C28 N1 C24 111.1(5) . . ?
C28 N1 C26 113.7(6) . . ?
C24 N1 C26 109.4(7) . . ?
C28 N1 Cr1 114.9(4) . . ?
C24 N1 Cr1 101.3(4) . . ?
C26 N1 Cr1 105.6(5) . . ?
C26B N1B C24B 112.4(8) . . ?
C26B N1B C28B 104.6(8) . . ?
C24B N1B C28B 113.2(7) . . ?
C26B N1B Cr1 99.9(7) . . ?
C24B N1B Cr1 108.8(5) . . ?
C28B N1B Cr1 117.1(5) . . ?
O10 N2 O9 122.5(3) . . ?
O10 N2 O8 121.1(3) . . ?
O9 N2 O8 116.5(3) . . ?
O10 N2 Tb1 174.5(3) . . ?
O9 N2 Tb1 58.29(16) . . ?
O8 N2 Tb1 58.53(16) . . ?
O3 C12 O4 126.0(3) . . ?
O3 C12 C13 117.7(3) . . ?
O4 C12 C13 116.3(3) . . ?
C17 C13 C14 107.6(3) . . ?
C17 C13 C12 127.0(3) . . ?
C14 C13 C12 125.4(3) . . ?
C17 C13 Fe2 69.9(2) . . ?
C14 C13 Fe2 69.64(19) . . ?
C12 C13 Fe2 123.8(3) . . ?
C15 C14 C13 108.0(3) . . ?
C15 C14 Fe2 70.3(2) . . ?
C13 C14 Fe2 69.1(2) . . ?
C15 C14 H14A 126 . . ?
C13 C14 H14A 126 . . ?
Fe2 C14 H14A 126.1 . . ?
C16 C15 C14 108.2(3) . . ?
C16 C15 Fe2 69.9(2) . . ?
C14 C15 Fe2 69.1(2) . . ?
C16 C15 H15A 125.9 . . ?
C14 C15 H15A 125.9 . . ?
Fe2 C15 H15A 126.6 . . ?
C15 C16 C17 108.8(3) . . ?
C15 C16 Fe2 69.9(2) . . ?
C17 C16 Fe2 69.2(2) . . ?
C15 C16 H16A 125.6 . . ?
C17 C16 H16A 125.6 . . ?
Fe2 C16 H16A 126.9 . . ?
C16 C17 C13 107.5(3) . . ?
C16 C17 Fe2 70.1(2) . . ?
C13 C17 Fe2 69.0(2) . . ?
C16 C17 H17A 126.3 . . ?
C13 C17 H17A 126.3 . . ?
Fe2 C17 H17A 126.2 . . ?
C22 C18 C19 108.8(5) . . ?
C22 C18 Fe2 70.0(3) . . ?
C19 C18 Fe2 70.2(3) . . ?
C22 C18 H18A 125.6 . . ?
C19 C18 H18A 125.6 . . ?
Fe2 C18 H18A 125.7 . . ?
C18 C19 C20 107.2(5) . . ?
C18 C19 Fe2 69.3(3) . . ?
C20 C19 Fe2 69.8(3) . . ?
C18 C19 H19A 126.4 . . ?
C20 C19 H19A 126.4 . . ?
Fe2 C19 H19A 126 . . ?
C21 C20 C19 108.5(5) . . ?
C21 C20 Fe2 69.4(3) . . ?
C19 C20 Fe2 69.8(3) . . ?
C21 C20 H20A 125.8 . . ?
C19 C20 H20A 125.8 . . ?
Fe2 C20 H20A 126.6 . . ?
C20 C21 C22 107.6(5) . . ?
C20 C21 Fe2 70.2(3) . . ?
C22 C21 Fe2 69.7(3) . . ?
C20 C21 H21A 126.2 . . ?
C22 C21 H21A 126.2 . . ?
Fe2 C21 H21A 125.5 . . ?
C18 C22 C21 107.9(6) . . ?
C18 C22 Fe2 69.8(3) . . ?
C21 C22 Fe2 69.6(3) . . ?
C18 C22 H22A 126 . . ?
C21 C22 H22A 126 . . ?
Fe2 C22 H22A 126.2 . . ?
O5 C23 C24 113.5(12) . . ?
O5 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
O5 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 N1 110.3(8) . . ?
C23 C24 H24A 109.6 . . ?
N1 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
N1 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
O6 C25 C26 108.7(6) . . ?
O6 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
O6 C25 H25B 109.9 . . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C25 C26 N1 108.8(7) . . ?
C25 C26 H26A 109.9 . . ?
N1 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
N1 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O7 C27 C28 111.4(6) . . ?
O7 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
O7 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108 . . ?
N1 C28 C27 116.6(5) . . ?
N1 C28 H28A 108.2 . . ?
C27 C28 H28A 108.2 . . ?
N1 C28 H28B 108.2 . . ?
C27 C28 H28B 108.2 . . ?
H28A C28 H28B 107.3 . . ?
C30 C29 C34 117.4(9) . . ?
C30 C29 C35 119.0(9) . . ?
C34 C29 C35 121.1(7) . . ?
C29 C30 C31 122.7(10) . . ?
C29 C30 H30A 118.7 . . ?
C31 C30 H30A 118.7 . . ?
C32 C31 C30 109.4(8) . . ?
C32 C31 H31A 125.3 . . ?
C30 C31 H31A 125.3 . . ?
C31 C32 C33 120.1(8) . . ?
C31 C32 H32A 120 . . ?
C33 C32 H32A 120 . . ?
C34 C33 C32 120.3(8) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C29 119.9(8) . . ?
C33 C34 H34A 120.1 . . ?
C29 C34 H34A 120.1 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 C23B C24B 109.2(12) . . ?
O5 C23B H23C 109.8 . . ?
C24B C23B H23C 109.8 . . ?
O5 C23B H23D 109.8 . . ?
C24B C23B H23D 109.8 . . ?
H23C C23B H23D 108.3 . . ?
N1B C24B C23B 109.5(10) . . ?
N1B C24B H24C 109.8 . . ?
C23B C24B H24C 109.8 . . ?
N1B C24B H24D 109.8 . . ?
C23B C24B H24D 109.8 . . ?
H24C C24B H24D 108.2 . . ?
O6 C25B C26B 105.7(8) . . ?
O6 C25B H25C 110.6 . . ?
C26B C25B H25C 110.6 . . ?
O6 C25B H25D 110.6 . . ?
C26B C25B H25D 110.6 . . ?
H25C C25B H25D 108.7 . . ?
N1B C26B C25B 109.5(10) . . ?
N1B C26B H26C 109.8 . . ?
C25B C26B H26C 109.8 . . ?
N1B C26B H26D 109.8 . . ?
C25B C26B H26D 109.8 . . ?
H26C C26B H26D 108.2 . . ?
O7B C27B C28B 109.0(7) . . ?
O7B C27B H27C 109.9 . . ?
C28B C27B H27C 109.9 . . ?
O7B C27B H27D 109.9 . . ?
C28B C27B H27D 109.9 . . ?
H27C C27B H27D 108.3 . . ?
N1B C28B C27B 114.9(7) . . ?
N1B C28B H28C 108.5 . . ?
C27B C28B H28C 108.5 . . ?
N1B C28B H28D 108.5 . . ?
C27B C28B H28D 108.5 . . ?
H28C C28B H28D 107.5 . . ?
C34B C29B C30B 124.3(9) . . ?
C34B C29B H29A 117.8 . . ?
C30B C29B H29A 117.8 . . ?
C31B C30B C29B 96.6(8) . . ?
C31B C30B H30B 131.7 . . ?
C29B C30B H30B 131.7 . . ?
C32B C31B C30B 131.3(10) . . ?
C32B C31B C35B 121.0(10) . . ?
C30B C31B C35B 105.7(9) . . ?
C33B C32B C31B 121.1(11) . . ?
C33B C32B H32B 119.5 . . ?
C31B C32B H32B 119.5 . . ?
C32B C33B C34B 118.8(10) . . ?
C32B C33B H33B 120.6 . . ?
C34B C33B H33B 120.6 . . ?
C33B C34B C29B 121.4(10) . . ?
C33B C34B H34B 119.3 . . ?
C29B C34B H34B 119.3 . . ?
C31B C35B H35D 109.5 . . ?
C31B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C31B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C36 O12 C39 106.8(6) . . ?
O12 C36 C37 105.3(7) . . ?
O12 C36 H36A 110.7 . . ?
C37 C36 H36A 110.7 . . ?
O12 C36 H36B 110.7 . . ?
C37 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
C38 C37 C36 108.2(9) . . ?
C38 C37 H37A 110.1 . . ?
C36 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
C36 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
C39 C38 C37 108.5(10) . . ?
C39 C38 H38A 110 . . ?
C37 C38 H38A 110 . . ?
C39 C38 H38B 110 . . ?
C37 C38 H38B 110 . . ?
H38A C38 H38B 108.4 . . ?
C38 C39 O12 110.2(8) . . ?
C38 C39 H39A 109.6 . . ?
O12 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
O12 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C39B O12B C36B 119.1(10) . . ?
O12B C36B C37B 103.7(8) . . ?
O12B C36B H36C 111 . . ?
C37B C36B H36C 111 . . ?
O12B C36B H36D 111 . . ?
C37B C36B H36D 111 . . ?
H36C C36B H36D 109 . . ?
C38B C37B C36B 102.9(9) . . ?
C38B C37B H37C 111.2 . . ?
C36B C37B H37C 111.2 . . ?
C38B C37B H37D 111.2 . . ?
C36B C37B H37D 111.2 . . ?
H37C C37B H37D 109.1 . . ?
C37B C38B C39B 107.5(10) . . ?
C37B C38B H38C 110.2 . . ?
C39B C38B H38C 110.2 . . ?
C37B C38B H38D 110.2 . . ?
C39B C38B H38D 110.2 . . ?
H38C C38B H38D 108.5 . . ?
O12B C39B C38B 103.4(11) . . ?
O12B C39B H39C 111.1 . . ?
C38B C39B H39C 111.1 . . ?
O12B C39B H39D 111.1 . . ?
C38B C39B H39D 111.1 . . ?
H39C C39B H39D 109 . . ?

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
O7 H1 O8 0.9 1.92 2.823(6) 179.6 4_575
O7 H1 N2 0.9 2.64 3.466(7) 152.8 4_575
O7B H1B O8 0.9 2.08 2.979(8) 179.4 4_575
O11 H2 O12 0.9 1.9 2.777(6) 165.1 3_666
O11 H2 O12B 0.9 1.93 2.787(8) 157.3 3_666


# END of CIF
_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_1a
_database_code_depnum_ccdc_archive 'CCDC 2073766'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;

_audit_creation_date             2017-05-17T22:53:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'C56 H64 Cr2 Fe4 N4 O22 Tb2, 2(C7 H8), 2(C4 H8 O)'
_chemical_formula_sum            'C78 H96 Cr2 Fe4 N4 O24 Tb2'
_chemical_formula_weight         2118.82

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0901(18)
_cell_length_b                   12.780(3)
_cell_length_c                   16.698(3)
_cell_angle_alpha                105.437(6)
_cell_angle_beta                 96.248(6)
_cell_angle_gamma                95.977(6)
_cell_volume                     2043.2(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1220
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      16.74

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1066
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71122   10.110   12.800   16.718  105.432   96.233   96.005
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_correction_T_min  0.0223
_exptl_absorpt_correction_T_max  0.0439

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1715
_diffrn_reflns_av_unetI/netI     0.2107
_diffrn_reflns_number            26431
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.371
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             7475
_reflns_number_gt                3774
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7475
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1655
_refine_ls_wR_factor_gt          0.129
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.928
_refine_diff_density_rms         0.187

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Cr Cr 0.3209 0.6236 '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'

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 0.55504(6) 0.27475(5) 0.00354(4) 0.0289(2) Uani 1 1 d . . . . .
Fe1 Fe 0.30201(18) 0.30094(16) 0.30370(12) 0.0393(5) Uani 1 1 d . . . . .
Fe2 Fe 0.41511(18) 0.86716(15) 0.34186(11) 0.0366(5) Uani 1 1 d . . . . .
Cr1 Cr 0.46328(18) 0.52263(14) 0.09131(11) 0.0264(5) Uani 1 1 d . . . . .
O1 O 0.3335(7) 0.4417(6) 0.1394(5) 0.031(2) Uani 1 1 d . . . . .
O2 O 0.3721(7) 0.2678(6) 0.0832(5) 0.030(2) Uani 1 1 d . . . . .
O3 O 0.5309(8) 0.6358(6) 0.1964(5) 0.034(2) Uani 1 1 d . . . . .
O4 O 0.5482(7) 0.7806(6) 0.1424(5) 0.0274(19) Uani 1 1 d . . . . .
O5 O 0.6684(7) 0.3851(6) -0.0639(5) 0.031(2) Uani 1 1 d . . . . .
O6 O 0.5990(7) 0.4315(6) 0.1106(4) 0.0276(19) Uani 1 1 d . . . . .
O7 O 0.6301(7) 0.1908(6) 0.1117(5) 0.034(2) Uani 1 1 d . . . . .
H1 H 0.569965 0.140668 0.122165 0.041 Uiso 1 1 d R U . . .
O8 O 0.4219(7) 0.4102(6) -0.0207(5) 0.031(2) Uani 1 1 d . . . . .
H2 H 0.340835 0.370946 -0.043301 0.037 Uiso 1 1 d R U . . .
O9 O 0.4577(8) 0.0732(6) -0.0495(5) 0.038(2) Uani 1 1 d . . . . .
O10 O 0.6581(8) 0.1191(6) -0.0775(5) 0.034(2) Uani 1 1 d . . . . .
O11 O 0.5475(9) -0.0422(6) -0.1429(6) 0.048(3) Uani 1 1 d . . . . .
N1 N 0.8122(9) 0.3229(8) 0.0644(5) 0.026(2) Uani 1 1 d . . . . .
N2 N 0.5527(10) 0.0510(8) -0.0916(6) 0.029(2) Uani 1 1 d . . . . .
C1 C 0.3170(11) 0.3367(11) 0.1312(7) 0.033(3) Uani 1 1 d . . . . .
C2 C 0.2284(11) 0.3025(9) 0.1866(8) 0.030(3) Uani 1 1 d . . . . .
C3 C 0.1623(12) 0.3720(11) 0.2466(8) 0.038(3) Uani 1 1 d . . . . .
H3A H 0.161597 0.448448 0.254993 0.045 Uiso 1 1 calc R U . . .
C4 C 0.0971(14) 0.3059(12) 0.2919(9) 0.050(4) Uani 1 1 d . . . . .
H4A H 0.044927 0.330006 0.335587 0.06 Uiso 1 1 calc R U . . .
C5 C 0.1251(13) 0.1987(11) 0.2592(8) 0.043(4) Uani 1 1 d . . . . .
H5A H 0.09475 0.137903 0.278321 0.052 Uiso 1 1 calc R U . . .
C6 C 0.2046(12) 0.1935(10) 0.1939(8) 0.037(3) Uani 1 1 d . . . . .
H6A H 0.235869 0.130283 0.16145 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4767(15) 0.4016(14) 0.3415(9) 0.061(5) Uani 1 1 d . . . . .
H7A H 0.502086 0.459559 0.318102 0.073 Uiso 1 1 calc R U . . .
C8 C 0.5028(14) 0.2925(14) 0.3118(9) 0.059(5) Uani 1 1 d . . . . .
H8A H 0.551686 0.263778 0.267279 0.071 Uiso 1 1 calc R U . . .
C9 C 0.4430(15) 0.2375(13) 0.3605(10) 0.057(5) Uani 1 1 d . . . . .
H9A H 0.44248 0.161215 0.353426 0.069 Uiso 1 1 calc R U . . .
C10 C 0.3831(16) 0.3038(19) 0.4212(11) 0.079(6) Uani 1 1 d . . . . .
H10A H 0.33541 0.283088 0.461824 0.094 Uiso 1 1 calc R U . . .
C11 C 0.4084(17) 0.4107(15) 0.4099(11) 0.072(5) Uani 1 1 d . . . . .
H11A H 0.382981 0.476099 0.443249 0.086 Uiso 1 1 calc R U . . .
C12 C 0.5515(11) 0.7413(10) 0.2027(8) 0.028(3) Uani 1 1 d . . . . .
C13 C 0.5747(11) 0.8116(9) 0.2894(7) 0.032(3) Uani 1 1 d . . . . .
C14 C 0.5902(11) 0.9291(10) 0.3128(8) 0.035(3) Uani 1 1 d . . . . .
H14A H 0.597964 0.974355 0.276193 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5917(12) 0.9644(11) 0.4000(8) 0.042(4) Uani 1 1 d . . . . .
H15A H 0.604849 1.0388 0.432804 0.05 Uiso 1 1 calc R U . . .
C16 C 0.5710(13) 0.8739(11) 0.4313(8) 0.043(4) Uani 1 1 d . . . . .
H16A H 0.562712 0.875379 0.487742 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5648(13) 0.7799(12) 0.3630(8) 0.047(4) Uani 1 1 d . . . . .
H17A H 0.555371 0.706448 0.366341 0.057 Uiso 1 1 calc R U . . .
C18 C 0.2682(12) 0.9143(11) 0.2757(8) 0.047(4) Uani 1 1 d . . . . .
H18A H 0.283364 0.961109 0.240997 0.057 Uiso 1 1 calc R U . . .
C19 C 0.2584(12) 0.8011(11) 0.2487(8) 0.041(3) Uani 1 1 d . . . . .
H19A H 0.263232 0.75797 0.19343 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2405(13) 0.7633(13) 0.3161(9) 0.056(4) Uani 1 1 d . . . . .
H20A H 0.231886 0.688573 0.316199 0.067 Uiso 1 1 calc R U . . .
C21 C 0.2531(11) 0.9506(12) 0.3595(9) 0.042(4) Uani 1 1 d . . . . .
H21A H 0.253454 1.024097 0.391696 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2370(13) 0.8551(13) 0.3871(9) 0.051(4) Uani 1 1 d . . . . .
H22A H 0.22585 0.852303 0.442323 0.062 Uiso 1 1 calc R U . . .
C23 C 0.8080(11) 0.4234(10) -0.0434(8) 0.034(3) Uani 1 1 d . . . . .
H23A H 0.823041 0.49718 -0.002817 0.041 Uiso 1 1 calc R U . . .
H23B H 0.846121 0.428759 -0.094617 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8770(12) 0.3444(11) -0.0056(8) 0.039(3) Uani 1 1 d . . . . .
H24A H 0.874391 0.274388 -0.049552 0.047 Uiso 1 1 calc R U . . .
H24B H 0.972557 0.375262 0.01485 0.047 Uiso 1 1 calc R U . . .
C25 C 0.7078(11) 0.4437(10) 0.1749(8) 0.037(3) Uani 1 1 d . . . . .
H25A H 0.688149 0.39074 0.207303 0.045 Uiso 1 1 calc R U . . .
H25B H 0.718966 0.518541 0.213798 0.045 Uiso 1 1 calc R U . . .
C26 C 0.8342(11) 0.4247(10) 0.1388(7) 0.037(3) Uani 1 1 d . . . . .
H26A H 0.903634 0.416231 0.182453 0.044 Uiso 1 1 calc R U . . .
H26B H 0.867502 0.489104 0.120644 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7676(13) 0.1914(12) 0.1450(8) 0.047(4) Uani 1 1 d . . . . .
H27A H 0.781975 0.117265 0.148756 0.056 Uiso 1 1 calc R U . . .
H27B H 0.789432 0.243022 0.202023 0.056 Uiso 1 1 calc R U . . .
C28 C 0.8573(11) 0.2265(10) 0.0868(7) 0.031(3) Uani 1 1 d . . . . .
H28A H 0.951723 0.2452 0.114868 0.038 Uiso 1 1 calc R U . . .
H28B H 0.853385 0.16542 0.035248 0.038 Uiso 1 1 calc R U . . .
O12 O 0.1630(8) 0.2851(7) -0.0921(6) 0.046(2) Uani 1 1 d . . . . .
C29 C 0.1132(14) 0.2684(11) -0.1785(9) 0.053(4) Uani 1 1 d . . . . .
H29A H 0.179636 0.304147 -0.205787 0.063 Uiso 1 1 calc R U . . .
H29B H 0.028072 0.299672 -0.184122 0.063 Uiso 1 1 calc R U . . .
C30 C 0.0891(14) 0.1433(12) -0.2192(10) 0.065(5) Uani 1 1 d . . . . .
H30A H 0.171886 0.115354 -0.237788 0.078 Uiso 1 1 calc R U . . .
H30B H 0.015655 0.121866 -0.267288 0.078 Uiso 1 1 calc R U . . .
C31 C 0.0488(15) 0.1037(11) -0.1439(10) 0.064(5) Uani 1 1 d . . . . .
H31A H -0.046178 0.111565 -0.13707 0.076 Uiso 1 1 calc R U . . .
H31B H 0.061885 0.026183 -0.151088 0.076 Uiso 1 1 calc R U . . .
C32 C 0.1451(14) 0.1801(12) -0.0692(9) 0.053(4) Uiso 1 1 d . . . . .
H32A H 0.105271 0.189488 -0.016563 0.064 Uiso 1 1 calc R U . . .
H32B H 0.232 0.15175 -0.06247 0.064 Uiso 1 1 calc R U . . .
C33 C 0.018(2) 0.3186(19) 0.5397(14) 0.08(3) Uiso 0.61 1 d G . P A 1
C34 C 0.0307(19) 0.2123(18) 0.4950(14) 0.063(8) Uiso 0.61 1 d G . P A 1
H34A H 0.103635 0.177813 0.511736 0.076 Uiso 0.61 1 calc R U P A 1
C35 C -0.064(2) 0.1566(13) 0.4258(13) 0.063(7) Uiso 0.61 1 d G . P A 1
H35A H -0.055436 0.083941 0.395259 0.076 Uiso 0.61 1 calc R U P A 1
C36 C -0.1705(19) 0.2071(17) 0.4014(12) 0.069(8) Uiso 0.61 1 d G . P A 1
H36A H -0.235094 0.168944 0.354078 0.083 Uiso 0.61 1 calc R U P A 1
C37 C -0.183(2) 0.3133(17) 0.4461(14) 0.067(8) Uiso 0.61 1 d G . P A 1
H37A H -0.255681 0.34782 0.429375 0.08 Uiso 0.61 1 calc R U P A 1
C38 C -0.088(3) 0.3691(14) 0.5153(16) 0.134(18) Uiso 0.61 1 d G . P A 1
H38A H -0.09661 0.441695 0.545853 0.161 Uiso 0.61 1 calc R U P A 1
C39 C 0.130(4) 0.374(3) 0.610(2) 0.098(13) Uiso 0.61 1 d . . P A 1
H39A H 0.111744 0.447981 0.637342 0.147 Uiso 0.61 1 calc R U P A 1
H39B H 0.13513 0.331629 0.651018 0.147 Uiso 0.61 1 calc R U P A 1
H39C H 0.215364 0.378545 0.587572 0.147 Uiso 0.61 1 calc R U P A 1
C33B C 0.027(4) 0.313(3) 0.544(2) 0.10(5) Uiso 0.39 1 d G . P B 2
C34B C -0.082(3) 0.340(2) 0.4995(19) 0.032(9) Uiso 0.39 1 d G . P B 2
H34B H -0.106567 0.411138 0.516848 0.038 Uiso 0.39 1 calc R U P B 2
C35B C -0.154(3) 0.262(2) 0.4293(19) 0.087(15) Uiso 0.39 1 d G . P B 2
H35B H -0.229005 0.281083 0.398733 0.104 Uiso 0.39 1 calc R U P B 2
C36B C -0.118(3) 0.158(2) 0.4040(18) 0.073(13) Uiso 0.39 1 d G . P B 2
H36B H -0.167684 0.105216 0.356002 0.088 Uiso 0.39 1 calc R U P B 2
C37B C -0.009(3) 0.131(2) 0.449(2) 0.048(10) Uiso 0.39 1 d G . P B 2
H37B H 0.016074 0.059401 0.431386 0.057 Uiso 0.39 1 calc R U P B 2
C38B C 0.064(3) 0.208(3) 0.519(2) 0.14(3) Uiso 0.39 1 d G . P B 2
H38B H 0.138513 0.189454 0.549501 0.167 Uiso 0.39 1 calc R U P B 2
C39B C 0.074(7) 0.403(5) 0.622(4) 0.12(2) Uiso 0.39 1 d . . P B 2
H39D H 0.150671 0.385018 0.653746 0.175 Uiso 0.39 1 calc R U P B 2
H39E H 0.100537 0.470569 0.606503 0.175 Uiso 0.39 1 calc R U P B 2
H39F H 0.000264 0.413912 0.65552 0.175 Uiso 0.39 1 calc R U P B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O6 2.268(7) . ?
Tb1 O5 2.314(8) . ?
Tb1 O8 2.388(8) . ?
Tb1 O2 2.398(7) . ?
Tb1 O7 2.427(8) . ?
Tb1 O4 2.429(7) 2_665 ?
Tb1 O10 2.485(7) . ?
Tb1 O9 2.540(7) . ?
Tb1 N1 2.627(8) . ?
Tb1 N2 2.874(9) . ?
Tb1 Cr1 3.386(2) 2_665 ?
Tb1 Cr1 3.388(2) . ?
Fe1 C9 1.984(16) . ?
Fe1 C7 2.003(15) . ?
Fe1 C2 2.021(13) . ?
Fe1 C10 2.032(16) . ?
Fe1 C8 2.032(14) . ?
Fe1 C5 2.039(13) . ?
Fe1 C3 2.039(13) . ?
Fe1 C6 2.049(12) . ?
Fe1 C11 2.052(14) . ?
Fe1 C4 2.065(14) . ?
Fe2 C18 1.991(15) . ?
Fe2 C13 2.020(12) . ?
Fe2 C14 2.021(12) . ?
Fe2 C20 2.023(14) . ?
Fe2 C17 2.024(14) . ?
Fe2 C16 2.026(13) . ?
Fe2 C19 2.030(13) . ?
Fe2 C22 2.031(13) . ?
Fe2 C15 2.045(12) . ?
Fe2 C21 2.048(13) . ?
Cr1 O6 1.942(8) . ?
Cr1 O1 1.954(8) . ?
Cr1 O3 1.954(7) . ?
Cr1 O5 1.961(8) 2_665 ?
Cr1 O8 2.003(7) . ?
Cr1 O8 2.025(8) 2_665 ?
O1 C1 1.303(14) . ?
O2 C1 1.244(13) . ?
O3 C12 1.318(14) . ?
O4 C12 1.237(14) . ?
O5 C23 1.416(12) . ?
O6 C25 1.414(13) . ?
O7 C27 1.436(14) . ?
O7 H1 0.9 . ?
O8 H2 0.9 . ?
O9 N2 1.262(11) . ?
O10 N2 1.259(11) . ?
O11 N2 1.260(11) . ?
N1 C24 1.473(14) . ?
N1 C28 1.479(14) . ?
N1 C26 1.518(13) . ?
C1 C2 1.470(16) . ?
C2 C3 1.426(16) . ?
C2 C6 1.428(16) . ?
C3 C4 1.432(18) . ?
C3 H3A 0.95 . ?
C4 C5 1.405(18) . ?
C4 H4A 0.95 . ?
C5 C6 1.414(16) . ?
C5 H5A 0.95 . ?
C6 H6A 0.95 . ?
C7 C11 1.38(2) . ?
C7 C8 1.41(2) . ?
C7 H7A 0.95 . ?
C8 C9 1.36(2) . ?
C8 H8A 0.95 . ?
C9 C10 1.38(2) . ?
C9 H9A 0.95 . ?
C10 C11 1.43(2) . ?
C10 H10A 0.95 . ?
C11 H11A 0.95 . ?
C12 C13 1.465(15) . ?
C13 C17 1.405(17) . ?
C13 C14 1.434(15) . ?
C14 C15 1.403(16) . ?
C14 H14A 0.95 . ?
C15 C16 1.398(18) . ?
C15 H15A 0.95 . ?
C16 C17 1.410(16) . ?
C16 H16A 0.95 . ?
C17 H17A 0.95 . ?
C18 C21 1.382(17) . ?
C18 C19 1.385(17) . ?
C18 H18A 0.95 . ?
C19 C20 1.360(18) . ?
C19 H19A 0.95 . ?
C20 C22 1.436(18) . ?
C20 H20A 0.95 . ?
C21 C22 1.415(19) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.514(16) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.484(15) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.519(17) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
O12 C29 1.426(16) . ?
O12 C32 1.488(16) . ?
C29 C30 1.544(18) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.55(2) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.531(17) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.39 . ?
C33 C38 1.39 . ?
C33 C39 1.50(4) . ?
C34 C35 1.39 . ?
C34 H34A 0.95 . ?
C35 C36 1.39 . ?
C35 H35A 0.95 . ?
C36 C37 1.39 . ?
C36 H36A 0.95 . ?
C37 C38 1.39 . ?
C37 H37A 0.95 . ?
C38 H38A 0.95 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C33B C34B 1.39 . ?
C33B C38B 1.39 . ?
C33B C39B 1.48(6) . ?
C34B C35B 1.39 . ?
C34B H34B 0.95 . ?
C35B C36B 1.39 . ?
C35B H35B 0.95 . ?
C36B C37B 1.39 . ?
C36B H36B 0.95 . ?
C37B C38B 1.39 . ?
C37B H37B 0.95 . ?
C38B H38B 0.95 . ?
C39B H39D 0.98 . ?
C39B H39E 0.98 . ?
C39B H39F 0.98 . ?

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
O6 Tb1 O5 81.5(3) . . ?
O6 Tb1 O8 68.1(3) . . ?
O5 Tb1 O8 69.8(3) . . ?
O6 Tb1 O2 75.1(3) . . ?
O5 Tb1 O2 142.0(3) . . ?
O8 Tb1 O2 73.8(3) . . ?
O6 Tb1 O7 83.5(3) . . ?
O5 Tb1 O7 132.5(3) . . ?
O8 Tb1 O7 141.6(3) . . ?
O2 Tb1 O7 74.3(3) . . ?
O6 Tb1 O4 137.0(3) . 2_665 ?
O5 Tb1 O4 72.7(2) . 2_665 ?
O8 Tb1 O4 70.9(3) . 2_665 ?
O2 Tb1 O4 105.4(3) . 2_665 ?
O7 Tb1 O4 138.9(3) . 2_665 ?
O6 Tb1 O10 143.6(3) . . ?
O5 Tb1 O10 88.0(3) . . ?
O8 Tb1 O10 139.4(3) . . ?
O2 Tb1 O10 128.0(3) . . ?
O7 Tb1 O10 78.2(3) . . ?
O4 Tb1 O10 70.1(3) 2_665 . ?
O6 Tb1 O9 148.7(3) . . ?
O5 Tb1 O9 129.7(3) . . ?
O8 Tb1 O9 119.7(3) . . ?
O2 Tb1 O9 78.5(3) . . ?
O7 Tb1 O9 73.4(3) . . ?
O4 Tb1 O9 66.6(3) 2_665 . ?
O10 Tb1 O9 51.4(2) . . ?
O6 Tb1 N1 67.9(3) . . ?
O5 Tb1 N1 68.5(3) . . ?
O8 Tb1 N1 122.3(3) . . ?
O2 Tb1 N1 126.1(3) . . ?
O7 Tb1 N1 64.1(3) . . ?
O4 Tb1 N1 128.4(3) 2_665 . ?
O10 Tb1 N1 75.8(3) . . ?
O9 Tb1 N1 117.4(3) . . ?
O6 Tb1 N2 160.8(3) . . ?
O5 Tb1 N2 107.4(3) . . ?
O8 Tb1 N2 130.7(3) . . ?
O2 Tb1 N2 104.4(3) . . ?
O7 Tb1 N2 77.9(3) . . ?
O4 Tb1 N2 62.1(3) 2_665 . ?
O10 Tb1 N2 25.9(2) . . ?
O9 Tb1 N2 26.0(2) . . ?
N1 Tb1 N2 99.0(3) . . ?
O6 Tb1 Cr1 75.5(2) . 2_665 ?
O5 Tb1 Cr1 34.10(19) . 2_665 ?
O8 Tb1 Cr1 36.09(18) . 2_665 ?
O2 Tb1 Cr1 109.76(19) . 2_665 ?
O7 Tb1 Cr1 156.45(18) . 2_665 ?
O4 Tb1 Cr1 63.72(19) 2_665 2_665 ?
O10 Tb1 Cr1 112.90(19) . 2_665 ?
O9 Tb1 Cr1 130.0(2) . 2_665 ?
N1 Tb1 Cr1 97.5(2) . 2_665 ?
N2 Tb1 Cr1 121.4(2) . 2_665 ?
O6 Tb1 Cr1 33.27(19) . . ?
O5 Tb1 Cr1 78.05(19) . . ?
O8 Tb1 Cr1 35.53(18) . . ?
O2 Tb1 Cr1 65.87(18) . . ?
O7 Tb1 Cr1 110.27(19) . . ?
O4 Tb1 Cr1 106.38(19) 2_665 . ?
O10 Tb1 Cr1 166.03(19) . . ?
O9 Tb1 Cr1 140.64(19) . . ?
N1 Tb1 Cr1 97.5(2) . . ?
N2 Tb1 Cr1 163.5(2) . . ?
Cr1 Tb1 Cr1 55.13(6) 2_665 . ?
C9 Fe1 C7 67.0(6) . . ?
C9 Fe1 C2 139.3(6) . . ?
C7 Fe1 C2 109.2(6) . . ?
C9 Fe1 C10 40.0(6) . . ?
C7 Fe1 C10 68.4(7) . . ?
C2 Fe1 C10 177.5(6) . . ?
C9 Fe1 C8 39.5(6) . . ?
C7 Fe1 C8 41.0(6) . . ?
C2 Fe1 C8 109.9(5) . . ?
C10 Fe1 C8 68.2(7) . . ?
C9 Fe1 C5 114.4(6) . . ?
C7 Fe1 C5 177.1(6) . . ?
C2 Fe1 C5 68.1(5) . . ?
C10 Fe1 C5 114.4(6) . . ?
C8 Fe1 C5 138.5(6) . . ?
C9 Fe1 C3 177.7(5) . . ?
C7 Fe1 C3 110.7(6) . . ?
C2 Fe1 C3 41.1(4) . . ?
C10 Fe1 C3 139.4(7) . . ?
C8 Fe1 C3 138.8(6) . . ?
C5 Fe1 C3 67.9(5) . . ?
C9 Fe1 C6 112.7(6) . . ?
C7 Fe1 C6 136.8(6) . . ?
C2 Fe1 C6 41.1(4) . . ?
C10 Fe1 C6 140.7(8) . . ?
C8 Fe1 C6 109.6(6) . . ?
C5 Fe1 C6 40.5(4) . . ?
C3 Fe1 C6 69.1(5) . . ?
C9 Fe1 C11 66.9(7) . . ?
C7 Fe1 C11 39.8(6) . . ?
C2 Fe1 C11 137.1(7) . . ?
C10 Fe1 C11 41.0(7) . . ?
C8 Fe1 C11 67.8(6) . . ?
C5 Fe1 C11 142.9(7) . . ?
C3 Fe1 C11 111.2(6) . . ?
C6 Fe1 C11 176.6(7) . . ?
C9 Fe1 C4 140.9(6) . . ?
C7 Fe1 C4 140.3(6) . . ?
C2 Fe1 C4 68.8(5) . . ?
C10 Fe1 C4 113.1(6) . . ?
C8 Fe1 C4 178.2(6) . . ?
C5 Fe1 C4 40.0(5) . . ?
C3 Fe1 C4 40.8(5) . . ?
C6 Fe1 C4 68.6(5) . . ?
C11 Fe1 C4 114.0(6) . . ?
C18 Fe2 C13 121.0(5) . . ?
C18 Fe2 C14 106.6(6) . . ?
C13 Fe2 C14 41.6(4) . . ?
C18 Fe2 C20 66.8(6) . . ?
C13 Fe2 C20 117.8(5) . . ?
C14 Fe2 C20 153.4(5) . . ?
C18 Fe2 C17 157.2(5) . . ?
C13 Fe2 C17 40.7(5) . . ?
C14 Fe2 C17 68.7(6) . . ?
C20 Fe2 C17 106.9(6) . . ?
C18 Fe2 C16 160.4(5) . . ?
C13 Fe2 C16 69.2(5) . . ?
C14 Fe2 C16 69.0(5) . . ?
C20 Fe2 C16 125.8(6) . . ?
C17 Fe2 C16 40.7(5) . . ?
C18 Fe2 C19 40.3(5) . . ?
C13 Fe2 C19 103.1(5) . . ?
C14 Fe2 C19 119.0(5) . . ?
C20 Fe2 C19 39.2(5) . . ?
C17 Fe2 C19 121.0(5) . . ?
C16 Fe2 C19 158.9(6) . . ?
C18 Fe2 C22 67.2(6) . . ?
C13 Fe2 C22 156.1(6) . . ?
C14 Fe2 C22 162.2(6) . . ?
C20 Fe2 C22 41.5(5) . . ?
C17 Fe2 C22 123.6(6) . . ?
C16 Fe2 C22 110.8(6) . . ?
C19 Fe2 C22 68.0(5) . . ?
C18 Fe2 C15 124.5(6) . . ?
C13 Fe2 C15 68.2(5) . . ?
C14 Fe2 C15 40.4(5) . . ?
C20 Fe2 C15 164.0(6) . . ?
C17 Fe2 C15 67.2(6) . . ?
C16 Fe2 C15 40.1(5) . . ?
C19 Fe2 C15 156.7(6) . . ?
C22 Fe2 C15 128.2(5) . . ?
C18 Fe2 C21 40.0(5) . . ?
C13 Fe2 C21 158.5(6) . . ?
C14 Fe2 C21 124.0(5) . . ?
C20 Fe2 C21 68.6(6) . . ?
C17 Fe2 C21 160.6(6) . . ?
C16 Fe2 C21 125.6(5) . . ?
C19 Fe2 C21 68.2(5) . . ?
C22 Fe2 C21 40.6(5) . . ?
C15 Fe2 C21 111.7(5) . . ?
O6 Cr1 O1 91.2(3) . . ?
O6 Cr1 O3 92.6(3) . . ?
O1 Cr1 O3 95.2(3) . . ?
O6 Cr1 O5 175.6(3) . 2_665 ?
O1 Cr1 O5 92.4(3) . 2_665 ?
O3 Cr1 O5 89.6(3) . 2_665 ?
O6 Cr1 O8 82.7(3) . . ?
O1 Cr1 O8 92.2(3) . . ?
O3 Cr1 O8 171.4(3) . . ?
O5 Cr1 O8 94.5(3) 2_665 . ?
O6 Cr1 O8 91.2(3) . 2_665 ?
O1 Cr1 O8 169.3(3) . 2_665 ?
O3 Cr1 O8 95.1(3) . 2_665 ?
O5 Cr1 O8 84.9(3) 2_665 2_665 ?
O8 Cr1 O8 77.8(3) . 2_665 ?
O6 Cr1 Tb1 134.9(2) . 2_665 ?
O1 Cr1 Tb1 133.7(2) . 2_665 ?
O3 Cr1 Tb1 88.0(2) . 2_665 ?
O5 Cr1 Tb1 41.4(2) 2_665 2_665 ?
O8 Cr1 Tb1 90.2(2) . 2_665 ?
O8 Cr1 Tb1 44.0(2) 2_665 2_665 ?
O6 Cr1 Tb1 39.8(2) . . ?
O1 Cr1 Tb1 85.3(2) . . ?
O3 Cr1 Tb1 132.4(3) . . ?
O5 Cr1 Tb1 138.0(2) 2_665 . ?
O8 Cr1 Tb1 43.8(2) . . ?
O8 Cr1 Tb1 89.8(2) 2_665 . ?
Tb1 Cr1 Tb1 124.87(6) 2_665 . ?
C1 O1 Cr1 127.2(7) . . ?
C1 O2 Tb1 135.4(7) . . ?
C12 O3 Cr1 123.8(8) . . ?
C12 O4 Tb1 137.0(7) . 2_665 ?
C23 O5 Cr1 122.4(7) . 2_665 ?
C23 O5 Tb1 123.3(7) . . ?
Cr1 O5 Tb1 104.5(3) 2_665 . ?
C25 O6 Cr1 133.7(7) . . ?
C25 O6 Tb1 119.3(7) . . ?
Cr1 O6 Tb1 106.9(3) . . ?
C27 O7 Tb1 125.8(7) . . ?
C27 O7 H1 115.3 . . ?
Tb1 O7 H1 116.9 . . ?
Cr1 O8 Cr1 102.2(3) . 2_665 ?
Cr1 O8 Tb1 100.6(3) . . ?
Cr1 O8 Tb1 99.9(3) 2_665 . ?
Cr1 O8 H2 125.5 . . ?
Cr1 O8 H2 120.6 2_665 . ?
Tb1 O8 H2 103.2 . . ?
N2 O9 Tb1 91.9(6) . . ?
N2 O10 Tb1 94.6(6) . . ?
C24 N1 C28 111.1(9) . . ?
C24 N1 C26 110.7(9) . . ?
C28 N1 C26 112.6(9) . . ?
C24 N1 Tb1 104.0(6) . . ?
C28 N1 Tb1 108.4(6) . . ?
C26 N1 Tb1 109.7(6) . . ?
O10 N2 O11 119.6(9) . . ?
O10 N2 O9 119.7(9) . . ?
O11 N2 O9 120.4(9) . . ?
O10 N2 Tb1 59.5(5) . . ?
O11 N2 Tb1 171.4(8) . . ?
O9 N2 Tb1 62.0(5) . . ?
O2 C1 O1 125.3(11) . . ?
O2 C1 C2 120.2(11) . . ?
O1 C1 C2 114.5(11) . . ?
C3 C2 C6 108.7(11) . . ?
C3 C2 C1 126.6(11) . . ?
C6 C2 C1 124.5(11) . . ?
C3 C2 Fe1 70.1(7) . . ?
C6 C2 Fe1 70.5(7) . . ?
C1 C2 Fe1 121.1(8) . . ?
C2 C3 C4 107.7(11) . . ?
C2 C3 Fe1 68.7(7) . . ?
C4 C3 Fe1 70.6(8) . . ?
C2 C3 H3A 126.1 . . ?
C4 C3 H3A 126.1 . . ?
Fe1 C3 H3A 126.1 . . ?
C5 C4 C3 106.8(12) . . ?
C5 C4 Fe1 69.0(8) . . ?
C3 C4 Fe1 68.6(7) . . ?
C5 C4 H4A 126.6 . . ?
C3 C4 H4A 126.6 . . ?
Fe1 C4 H4A 127.3 . . ?
C4 C5 C6 110.7(12) . . ?
C4 C5 Fe1 71.0(8) . . ?
C6 C5 Fe1 70.2(7) . . ?
C4 C5 H5A 124.6 . . ?
C6 C5 H5A 124.6 . . ?
Fe1 C5 H5A 125.8 . . ?
C5 C6 C2 106.1(11) . . ?
C5 C6 Fe1 69.4(7) . . ?
C2 C6 Fe1 68.4(7) . . ?
C5 C6 H6A 126.9 . . ?
C2 C6 H6A 126.9 . . ?
Fe1 C6 H6A 126.9 . . ?
C11 C7 C8 109.3(16) . . ?
C11 C7 Fe1 72.0(9) . . ?
C8 C7 Fe1 70.6(8) . . ?
C11 C7 H7A 125.4 . . ?
C8 C7 H7A 125.4 . . ?
Fe1 C7 H7A 123.6 . . ?
C9 C8 C7 105.2(14) . . ?
C9 C8 Fe1 68.3(9) . . ?
C7 C8 Fe1 68.4(9) . . ?
C9 C8 H8A 127.4 . . ?
C7 C8 H8A 127.4 . . ?
Fe1 C8 H8A 127.3 . . ?
C8 C9 C10 113.0(17) . . ?
C8 C9 Fe1 72.2(10) . . ?
C10 C9 Fe1 71.8(10) . . ?
C8 C9 H9A 123.5 . . ?
C10 C9 H9A 123.5 . . ?
Fe1 C9 H9A 124 . . ?
C9 C10 C11 105.0(16) . . ?
C9 C10 Fe1 68.1(9) . . ?
C11 C10 Fe1 70.3(9) . . ?
C9 C10 H10A 127.5 . . ?
C11 C10 H10A 127.5 . . ?
Fe1 C10 H10A 125.7 . . ?
C7 C11 C10 107.5(16) . . ?
C7 C11 Fe1 68.2(9) . . ?
C10 C11 Fe1 68.7(9) . . ?
C7 C11 H11A 126.3 . . ?
C10 C11 H11A 126.3 . . ?
Fe1 C11 H11A 128.4 . . ?
O4 C12 O3 124.7(10) . . ?
O4 C12 C13 121.4(11) . . ?
O3 C12 C13 113.8(11) . . ?
C17 C13 C14 107.0(11) . . ?
C17 C13 C12 127.7(12) . . ?
C14 C13 C12 124.6(12) . . ?
C17 C13 Fe2 69.8(7) . . ?
C14 C13 Fe2 69.3(7) . . ?
C12 C13 Fe2 118.4(8) . . ?
C15 C14 C13 106.9(12) . . ?
C15 C14 Fe2 70.7(7) . . ?
C13 C14 Fe2 69.2(7) . . ?
C15 C14 H14A 126.5 . . ?
C13 C14 H14A 126.5 . . ?
Fe2 C14 H14A 125.1 . . ?
C16 C15 C14 109.9(11) . . ?
C16 C15 Fe2 69.2(8) . . ?
C14 C15 Fe2 68.9(7) . . ?
C16 C15 H15A 125.1 . . ?
C14 C15 H15A 125.1 . . ?
Fe2 C15 H15A 128.5 . . ?
C15 C16 C17 106.7(12) . . ?
C15 C16 Fe2 70.6(8) . . ?
C17 C16 Fe2 69.5(7) . . ?
C15 C16 H16A 126.6 . . ?
C17 C16 H16A 126.6 . . ?
Fe2 C16 H16A 124.8 . . ?
C13 C17 C16 109.4(13) . . ?
C13 C17 Fe2 69.5(8) . . ?
C16 C17 Fe2 69.7(8) . . ?
C13 C17 H17A 125.3 . . ?
C16 C17 H17A 125.3 . . ?
Fe2 C17 H17A 127.1 . . ?
C21 C18 C19 111.5(14) . . ?
C21 C18 Fe2 72.2(8) . . ?
C19 C18 Fe2 71.4(9) . . ?
C21 C18 H18A 124.2 . . ?
C19 C18 H18A 124.2 . . ?
Fe2 C18 H18A 123.7 . . ?
C20 C19 C18 107.2(13) . . ?
C20 C19 Fe2 70.1(8) . . ?
C18 C19 Fe2 68.3(8) . . ?
C20 C19 H19A 126.4 . . ?
C18 C19 H19A 126.4 . . ?
Fe2 C19 H19A 126.6 . . ?
C19 C20 C22 108.6(14) . . ?
C19 C20 Fe2 70.7(8) . . ?
C22 C20 Fe2 69.6(8) . . ?
C19 C20 H20A 125.7 . . ?
C22 C20 H20A 125.7 . . ?
Fe2 C20 H20A 125.7 . . ?
C18 C21 C22 105.5(13) . . ?
C18 C21 Fe2 67.8(8) . . ?
C22 C21 Fe2 69.1(8) . . ?
C18 C21 H21A 127.2 . . ?
C22 C21 H21A 127.2 . . ?
Fe2 C21 H21A 127.4 . . ?
C21 C22 C20 107.1(13) . . ?
C21 C22 Fe2 70.4(7) . . ?
C20 C22 Fe2 69.0(7) . . ?
C21 C22 H22A 126.4 . . ?
C20 C22 H22A 126.4 . . ?
Fe2 C22 H22A 125.8 . . ?
O5 C23 C24 109.1(9) . . ?
O5 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
O5 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
N1 C24 C23 111.8(10) . . ?
N1 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
N1 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
O6 C25 C26 110.6(10) . . ?
O6 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 N1 111.3(9) . . ?
C25 C26 H26A 109.4 . . ?
N1 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
N1 C26 H26B 109.4 . . ?
H26A C26 H26B 108 . . ?
O7 C27 C28 108.2(10) . . ?
O7 C27 H27A 110.1 . . ?
C28 C27 H27A 110.1 . . ?
O7 C27 H27B 110.1 . . ?
C28 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
N1 C28 C27 109.8(9) . . ?
N1 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
N1 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C29 O12 C32 110.7(9) . . ?
O12 C29 C30 106.6(12) . . ?
O12 C29 H29A 110.4 . . ?
C30 C29 H29A 110.4 . . ?
O12 C29 H29B 110.4 . . ?
C30 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C29 C30 C31 100.1(11) . . ?
C29 C30 H30A 111.8 . . ?
C31 C30 H30A 111.8 . . ?
C29 C30 H30B 111.8 . . ?
C31 C30 H30B 111.8 . . ?
H30A C30 H30B 109.5 . . ?
C32 C31 C30 103.0(12) . . ?
C32 C31 H31A 111.2 . . ?
C30 C31 H31A 111.2 . . ?
C32 C31 H31B 111.2 . . ?
C30 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
O12 C32 C31 103.3(11) . . ?
O12 C32 H32A 111.1 . . ?
C31 C32 H32A 111.1 . . ?
O12 C32 H32B 111.1 . . ?
C31 C32 H32B 111.1 . . ?
H32A C32 H32B 109.1 . . ?
C34 C33 C38 120 . . ?
C34 C33 C39 116(2) . . ?
C38 C33 C39 124(2) . . ?
C33 C34 C35 120 . . ?
C33 C34 H34A 120 . . ?
C35 C34 H34A 120 . . ?
C36 C35 C34 120 . . ?
C36 C35 H35A 120 . . ?
C34 C35 H35A 120 . . ?
C37 C36 C35 120 . . ?
C37 C36 H36A 120 . . ?
C35 C36 H36A 120 . . ?
C38 C37 C36 120 . . ?
C38 C37 H37A 120 . . ?
C36 C37 H37A 120 . . ?
C37 C38 C33 120 . . ?
C37 C38 H38A 120 . . ?
C33 C38 H38A 120 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34B C33B C38B 120 . . ?
C34B C33B C39B 109(3) . . ?
C38B C33B C39B 131(3) . . ?
C35B C34B C33B 120 . . ?
C35B C34B H34B 120 . . ?
C33B C34B H34B 120 . . ?
C34B C35B C36B 120 . . ?
C34B C35B H35B 120 . . ?
C36B C35B H35B 120 . . ?
C37B C36B C35B 120 . . ?
C37B C36B H36B 120 . . ?
C35B C36B H36B 120 . . ?
C36B C37B C38B 120 . . ?
C36B C37B H37B 120 . . ?
C38B C37B H37B 120 . . ?
C37B C38B C33B 120 . . ?
C37B C38B H38B 120 . . ?
C33B C38B H38B 120 . . ?
C33B C39B H39D 109.5 . . ?
C33B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C33B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?


# END of CIF
_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_2
_database_code_depnum_ccdc_archive 'CCDC 2073762'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;

_audit_creation_date             2017-05-17T22:12:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'C56 H64 Cr2 Dy2 Fe4 N4 O22, 2(C7 H8), 2(C4 H8 O)'
_chemical_formula_sum            'C78 H96 Cr2 Dy2 Fe4 N4 O24'
_chemical_formula_weight         2125.98

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.2812(4)
_cell_length_b                   16.7770(5)
_cell_length_c                   15.8983(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.1360(10)
_cell_angle_gamma                90
_cell_volume                     3969.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      30.45

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2136

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.5241
_exptl_absorpt_correction_T_max  0.7461

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_number            55260
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.064
_diffrn_reflns_theta_max         30.544
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             12036
_reflns_number_gt                9996
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12036
_refine_ls_number_parameters     595
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.119

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.54341(2) 0.61291(2) 0.50944(2) 0.02013(4) Uani 1 1 d . . . . .
Fe1 Fe 0.09418(3) 0.29852(3) 0.48312(3) 0.03434(11) Uani 1 1 d . . . . .
Fe2 Fe 0.28406(3) 0.86313(3) 0.53423(3) 0.02788(9) Uani 1 1 d . . . . .
Cr1 Cr 0.33666(3) 0.54879(3) 0.43829(3) 0.02103(9) Uani 1 1 d . . . . .
O1 O 0.24328(13) 0.48898(13) 0.48091(15) 0.0277(4) Uani 1 1 d . . . . .
O2 O 0.32296(14) 0.38268(13) 0.54185(14) 0.0272(4) Uani 1 1 d . . . . .
O3 O 0.43804(13) 0.68519(13) 0.56693(15) 0.0277(4) Uani 1 1 d . . . . .
O4 O 0.30083(13) 0.64387(13) 0.49644(15) 0.0275(4) Uani 1 1 d . . . . .
O5 O 0.42553(14) 0.61073(12) 0.39494(14) 0.0261(4) Uani 1 1 d . . . . .
O6 O 0.36303(13) 0.45163(12) 0.37999(12) 0.0231(4) Uani 1 1 d . . . . .
O7 O 0.0983(3) 0.7122(3) 0.2573(3) 0.0447(8) Uani 0.81 1 d . . P A 1
H2 H 0.104515 0.729982 0.205524 0.054 Uiso 0.81 1 d R U P A 1
O7B O 0.1008(12) 0.7410(10) 0.2777(11) 0.037(4) Uiso 0.19 1 d . . P A 2
H2B H 0.105531 0.741004 0.211771 0.044 Uiso 0.19 1 d R U P A 2
O8 O 0.61907(14) 0.72684(13) 0.59337(15) 0.0302(4) Uani 1 1 d . . . . .
O9 O 0.54977(16) 0.75204(14) 0.46121(16) 0.0341(5) Uani 1 1 d . . . . .
O10 O 0.6065(2) 0.84941(16) 0.5467(2) 0.0590(8) Uani 1 1 d . . . . .
O11 O 0.43451(12) 0.51959(11) 0.53643(12) 0.0201(4) Uani 1 1 d . . . . .
H1 H 0.419982 0.52397 0.594498 0.024 Uiso 1 1 calc R U . . .
N1 N 0.2503(2) 0.5772(2) 0.3214(3) 0.0242(7) Uani 0.81 1 d . . P A 1
N1B N 0.2638(11) 0.5699(10) 0.2998(10) 0.018(4) Uiso 0.19 1 d . . P A 2
N2 N 0.59194(19) 0.77867(16) 0.5335(2) 0.0345(6) Uani 1 1 d . . . . .
C1 C 0.25180(18) 0.42221(18) 0.52034(19) 0.0253(5) Uani 1 1 d . . . . .
C2 C 0.1686(2) 0.39173(19) 0.5425(2) 0.0308(6) Uani 1 1 d . . . . .
C3 C 0.0794(2) 0.4176(2) 0.5038(3) 0.0395(8) Uani 1 1 d . . . . .
H3A H 0.063205 0.457397 0.460508 0.047 Uiso 1 1 calc R U . . .
C4 C 0.0187(3) 0.3726(2) 0.5420(3) 0.0492(11) Uani 1 1 d . . . . .
H4A H -0.044934 0.377254 0.52865 0.059 Uiso 1 1 calc R U . . .
C5 C 0.0701(3) 0.3204(3) 0.6029(3) 0.0498(10) Uani 1 1 d . . . . .
H5A H 0.046805 0.283633 0.637665 0.06 Uiso 1 1 calc R U . . .
C6 C 0.1626(3) 0.3314(2) 0.6041(2) 0.0395(8) Uani 1 1 d . . . . .
H6A H 0.21158 0.303571 0.639445 0.047 Uiso 1 1 calc R U . . .
C7 C 0.1623(3) 0.2479(3) 0.4002(3) 0.0530(11) Uani 1 1 d . . . . .
H7A H 0.221548 0.26122 0.395962 0.064 Uiso 1 1 calc R U . . .
C8 C 0.1386(4) 0.1896(3) 0.4547(3) 0.0623(14) Uani 1 1 d . . . . .
H8A H 0.179238 0.156345 0.493508 0.075 Uiso 1 1 calc R U . . .
C9 C 0.0437(3) 0.1892(3) 0.4417(3) 0.0513(10) Uani 1 1 d . . . . .
H9A H 0.009376 0.155872 0.470344 0.062 Uiso 1 1 calc R U . . .
C10 C 0.0097(2) 0.2468(3) 0.3789(3) 0.0460(9) Uani 1 1 d . . . . .
H10A H -0.051965 0.259399 0.357292 0.055 Uiso 1 1 calc R U . . .
C11 C 0.0830(3) 0.2828(3) 0.3534(3) 0.0452(9) Uani 1 1 d . . . . .
H11A H 0.079094 0.323849 0.311583 0.054 Uiso 1 1 calc R U . . .
C12 C 0.35379(18) 0.69018(17) 0.54771(19) 0.0242(5) Uani 1 1 d . . . . .
C13 C 0.31167(18) 0.75404(17) 0.58804(19) 0.0243(5) Uani 1 1 d . . . . .
C14 C 0.3588(2) 0.81386(18) 0.64494(19) 0.0276(6) Uani 1 1 d . . . . .
H14A H 0.422154 0.817514 0.665297 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2944(2) 0.8667(2) 0.6656(2) 0.0332(7) Uani 1 1 d . . . . .
H15A H 0.306926 0.912024 0.702139 0.04 Uiso 1 1 calc R U . . .
C16 C 0.2076(2) 0.8399(2) 0.6218(2) 0.0347(7) Uani 1 1 d . . . . .
H16A H 0.15212 0.864232 0.624353 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2177(2) 0.77072(19) 0.5738(2) 0.0294(6) Uani 1 1 d . . . . .
H17A H 0.170562 0.740821 0.538435 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3274(3) 0.8601(3) 0.4219(3) 0.0511(10) Uani 1 1 d . . . . .
H18A H 0.357309 0.817035 0.401671 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3694(3) 0.9245(3) 0.4752(3) 0.0499(10) Uani 1 1 d . . . . .
H19A H 0.432201 0.931566 0.496776 0.06 Uiso 1 1 calc R U . . .
C20 C 0.3017(3) 0.9752(3) 0.4897(3) 0.0563(11) Uani 1 1 d . . . . .
H20A H 0.31076 1.022779 0.522955 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2175(3) 0.9439(3) 0.4469(3) 0.0582(12) Uani 1 1 d . . . . .
H21A H 0.160488 0.966722 0.446353 0.07 Uiso 1 1 calc R U . . .
C22 C 0.2333(3) 0.8721(3) 0.4046(3) 0.0535(11) Uani 1 1 d . . . . .
H22A H 0.188813 0.838373 0.371014 0.064 Uiso 1 1 calc R U . . .
C23 C 0.3918(6) 0.6431(6) 0.3137(6) 0.0330(18) Uani 0.81 1 d . . P A 1
H23A H 0.408941 0.608669 0.269483 0.04 Uiso 0.81 1 calc R U P A 1
H23B H 0.418906 0.6963 0.310449 0.04 Uiso 0.81 1 calc R U P A 1
C24 C 0.2906(3) 0.6511(2) 0.2942(2) 0.0305(8) Uani 0.81 1 d . . P A 1
H24A H 0.273746 0.697583 0.32555 0.037 Uiso 0.81 1 calc R U P A 1
H24B H 0.26719 0.659943 0.231582 0.037 Uiso 0.81 1 calc R U P A 1
C25 C 0.2850(3) 0.4336(2) 0.3138(3) 0.0288(7) Uani 0.81 1 d . . P A 1
H25A H 0.235838 0.414992 0.340123 0.035 Uiso 0.81 1 calc R U P A 1
H25B H 0.298922 0.390712 0.276085 0.035 Uiso 0.81 1 calc R U P A 1
C26 C 0.2563(3) 0.5088(3) 0.2610(3) 0.0301(9) Uani 0.81 1 d . . P A 1
H26A H 0.300546 0.521581 0.226141 0.036 Uiso 0.81 1 calc R U P A 1
H26B H 0.197124 0.500245 0.221087 0.036 Uiso 0.81 1 calc R U P A 1
C27 C 0.0914(3) 0.6278(3) 0.2546(3) 0.0374(9) Uani 0.81 1 d . . P A 1
H27A H 0.104288 0.608082 0.200046 0.045 Uiso 0.81 1 calc R U P A 1
H27B H 0.029182 0.612055 0.255673 0.045 Uiso 0.81 1 calc R U P A 1
C28 C 0.1564(2) 0.5897(3) 0.3306(3) 0.0304(8) Uani 0.81 1 d . . P A 1
H28A H 0.158548 0.623293 0.382228 0.036 Uiso 0.81 1 calc R U P A 1
H28B H 0.131635 0.537246 0.341985 0.036 Uiso 0.81 1 calc R U P A 1
C23B C 0.401(3) 0.653(2) 0.310(3) 0.020(6) Uiso 0.19 1 d . . P A 2
H23C H 0.45423 0.657185 0.28389 0.024 Uiso 0.19 1 calc R U P A 2
H23D H 0.379817 0.707943 0.317625 0.024 Uiso 0.19 1 calc R U P A 2
C24B C 0.3278(11) 0.6058(9) 0.2517(10) 0.026(3) Uiso 0.19 1 d . . P A 2
H24C H 0.294065 0.640977 0.205567 0.032 Uiso 0.19 1 calc R U P A 2
H24D H 0.355316 0.562712 0.223855 0.032 Uiso 0.19 1 calc R U P A 2
C25B C 0.3206(12) 0.4329(10) 0.2924(11) 0.025(3) Uiso 0.19 1 d . . P A 2
H25C H 0.302101 0.376247 0.286774 0.031 Uiso 0.19 1 calc R U P A 2
H25D H 0.361478 0.443582 0.253586 0.031 Uiso 0.19 1 calc R U P A 2
C26B C 0.2410(13) 0.4862(12) 0.2720(14) 0.023(4) Uiso 0.19 1 d . . P A 2
H26C H 0.194658 0.465946 0.301057 0.028 Uiso 0.19 1 calc R U P A 2
H26D H 0.215386 0.485246 0.208916 0.028 Uiso 0.19 1 calc R U P A 2
C27B C 0.1864(11) 0.7066(10) 0.3011(11) 0.030(3) Uiso 0.19 1 d . . P A 2
H27C H 0.213551 0.717658 0.362657 0.036 Uiso 0.19 1 calc R U P A 2
H27D H 0.225832 0.729451 0.265793 0.036 Uiso 0.19 1 calc R U P A 2
C28B C 0.1771(10) 0.6162(9) 0.2862(10) 0.025(3) Uiso 0.19 1 d . . P A 2
H28C H 0.141152 0.594365 0.32532 0.03 Uiso 0.19 1 calc R U P A 2
H28D H 0.142836 0.606998 0.226229 0.03 Uiso 0.19 1 calc R U P A 2
C29 C 0.5821(4) 0.9216(5) 0.2852(5) 0.0571(18) Uani 0.75 1 d D . P B 1
C30 C 0.6466(6) 0.8628(5) 0.3178(5) 0.0664(19) Uani 0.75 1 d D . P B 1
H30A H 0.645997 0.83404 0.369161 0.08 Uiso 0.75 1 calc R U P B 1
C31 C 0.7099(11) 0.8497(12) 0.2711(11) 0.150(7) Uani 0.75 1 d D . P B 1
H31A H 0.752644 0.808541 0.289838 0.18 Uiso 0.75 1 calc R U P B 1
C32 C 0.7158(5) 0.8922(5) 0.1989(6) 0.065(2) Uani 0.75 1 d D . P B 1
H32A H 0.764313 0.88641 0.171169 0.078 Uiso 0.75 1 calc R U P B 1
C33 C 0.6460(6) 0.9434(4) 0.1702(6) 0.075(2) Uani 0.75 1 d D . P B 1
H33A H 0.644347 0.97171 0.118146 0.09 Uiso 0.75 1 calc R U P B 1
C34 C 0.5802(6) 0.9561(4) 0.2109(4) 0.0601(17) Uani 0.75 1 d D . P B 1
H34A H 0.531636 0.990324 0.185965 0.072 Uiso 0.75 1 calc R U P B 1
C35 C 0.5123(6) 0.9305(7) 0.3324(6) 0.095(3) Uani 0.75 1 d D . P B 1
H35A H 0.513425 0.884784 0.37099 0.143 Uiso 0.75 1 calc R U P B 1
H35B H 0.453641 0.933218 0.291682 0.143 Uiso 0.75 1 calc R U P B 1
H35C H 0.522373 0.979654 0.366631 0.143 Uiso 0.75 1 calc R U P B 1
C29B C 0.565(2) 0.9298(19) 0.255(2) 0.15(2) Uiso 0.25 1 d D . P C 2
C30B C 0.6023(11) 0.8784(10) 0.3262(10) 0.038(3) Uiso 0.25 1 d D . P C 2
H30B H 0.582272 0.882948 0.378369 0.045 Uiso 0.25 1 calc R U P C 2
C31B C 0.6667(11) 0.8225(11) 0.3207(11) 0.047(4) Uiso 0.25 1 d D . P C 2
H31B H 0.67346 0.774238 0.352844 0.056 Uiso 0.25 1 calc R U P C 2
C32B C 0.7207(11) 0.8419(10) 0.2648(11) 0.031(3) Uiso 0.25 1 d D . P C 2
H32B H 0.77995 0.821546 0.271907 0.037 Uiso 0.25 1 calc R U P C 2
C33B C 0.6843(14) 0.8912(13) 0.1998(14) 0.05 Uiso 0.25 1 d D U P C 2
H33B H 0.702966 0.887355 0.146872 0.06 Uiso 0.25 1 calc R U P C 2
C34B C 0.6248(17) 0.9435(13) 0.2072(14) 0.058(6) Uiso 0.25 1 d D . P C 2
H34B H 0.623465 0.99301 0.177827 0.069 Uiso 0.25 1 calc R U P C 2
C35B C 0.5177(13) 0.9996(11) 0.2776(13) 0.058(4) Uiso 0.25 1 d D . P C 2
H35D H 0.456596 0.984597 0.280915 0.087 Uiso 0.25 1 calc R U P C 2
H35E H 0.514901 1.04067 0.233213 0.087 Uiso 0.25 1 calc R U P C 2
H35F H 0.550059 1.020519 0.333615 0.087 Uiso 0.25 1 calc R U P C 2
O12 O 0.5688(5) 0.4661(5) 0.2934(4) 0.0428(14) Uani 0.57 1 d . . P D 1
C36 C 0.5072(5) 0.4124(5) 0.2446(4) 0.0454(17) Uani 0.57 1 d . . P D 1
H36A H 0.445263 0.433581 0.235261 0.054 Uiso 0.57 1 calc R U P D 1
H36B H 0.509831 0.360409 0.274474 0.054 Uiso 0.57 1 calc R U P D 1
C37 C 0.5346(15) 0.4034(9) 0.1596(9) 0.046(4) Uani 0.57 1 d . . P D 1
H37A H 0.481168 0.397075 0.111403 0.055 Uiso 0.57 1 calc R U P D 1
H37B H 0.574348 0.356639 0.160783 0.055 Uiso 0.57 1 calc R U P D 1
C38 C 0.5842(8) 0.4804(5) 0.1503(5) 0.056(2) Uani 0.57 1 d . . P D 1
H38A H 0.545936 0.516807 0.108489 0.068 Uiso 0.57 1 calc R U P D 1
H38B H 0.640131 0.469453 0.130846 0.068 Uiso 0.57 1 calc R U P D 1
C39 C 0.6064(12) 0.5182(10) 0.2463(10) 0.051(3) Uani 0.57 1 d . . P D 1
H39A H 0.672076 0.522289 0.269615 0.061 Uiso 0.57 1 calc R U P D 1
H39B H 0.579384 0.571869 0.246237 0.061 Uiso 0.57 1 calc R U P D 1
O12B O 0.5954(6) 0.4529(6) 0.3013(7) 0.041(2) Uiso 0.43 1 d . . P E 2
C36B C 0.5492(11) 0.3888(8) 0.2496(10) 0.066(4) Uiso 0.43 1 d . . P E 2
H36C H 0.48951 0.380792 0.262823 0.079 Uiso 0.43 1 calc R U P E 2
H36D H 0.583961 0.338859 0.26343 0.079 Uiso 0.43 1 calc R U P E 2
C37B C 0.538(3) 0.407(2) 0.159(2) 0.090(12) Uiso 0.43 1 d . . P E 2
H37C H 0.479177 0.388501 0.125747 0.108 Uiso 0.43 1 calc R U P E 2
H37D H 0.586183 0.381764 0.135941 0.108 Uiso 0.43 1 calc R U P E 2
C38B C 0.5447(10) 0.4967(10) 0.1554(11) 0.068(4) Uiso 0.43 1 d . . P E 2
H38C H 0.575711 0.512623 0.109744 0.081 Uiso 0.43 1 calc R U P E 2
H38D H 0.483884 0.520599 0.142222 0.081 Uiso 0.43 1 calc R U P E 2
C39B C 0.5909(13) 0.5212(15) 0.2321(13) 0.039(4) Uiso 0.43 1 d . . P E 2
H39C H 0.561633 0.568931 0.250082 0.047 Uiso 0.43 1 calc R U P E 2
H39D H 0.652489 0.536192 0.228162 0.047 Uiso 0.43 1 calc R U P E 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O5 2.252(2) . ?
Dy1 O6 2.2725(19) 3_666 ?
Dy1 O3 2.360(2) . ?
Dy1 O2 2.366(2) 3_666 ?
Dy1 O11 2.3874(19) 3_666 ?
Dy1 O11 2.3935(19) . ?
Dy1 O8 2.464(2) . ?
Dy1 O9 2.466(2) . ?
Dy1 N2 2.881(3) . ?
Dy1 Cr1 3.2737(5) 3_666 ?
Dy1 Cr1 3.2855(4) . ?
Fe1 C8 2.035(4) . ?
Fe1 C2 2.036(3) . ?
Fe1 C9 2.040(4) . ?
Fe1 C7 2.041(4) . ?
Fe1 C6 2.045(4) . ?
Fe1 C3 2.046(4) . ?
Fe1 C11 2.047(4) . ?
Fe1 C10 2.048(4) . ?
Fe1 C5 2.053(4) . ?
Fe1 C4 2.060(4) . ?
Fe2 C13 2.024(3) . ?
Fe2 C17 2.029(3) . ?
Fe2 C22 2.036(4) . ?
Fe2 C21 2.039(4) . ?
Fe2 C18 2.042(4) . ?
Fe2 C14 2.043(3) . ?
Fe2 C20 2.048(4) . ?
Fe2 C16 2.048(4) . ?
Fe2 C19 2.050(4) . ?
Fe2 C15 2.059(3) . ?
Cr1 O5 1.956(2) . ?
Cr1 O6 1.962(2) . ?
Cr1 O11 1.9622(19) . ?
Cr1 O4 1.982(2) . ?
Cr1 O1 1.985(2) . ?
Cr1 N1 2.075(4) . ?
Cr1 N1B 2.257(16) . ?
O1 C1 1.276(4) . ?
O2 C1 1.253(4) . ?
O3 C12 1.257(3) . ?
O4 C12 1.274(3) . ?
O5 C23 1.388(9) . ?
O5 C23B 1.50(4) . ?
O6 C25B 1.430(16) . ?
O6 C25 1.431(4) . ?
O7 C27 1.420(6) . ?
O7 H2 0.9001 . ?
O7B C27B 1.40(2) . ?
O7B H2B 1.0671 . ?
O8 N2 1.286(4) . ?
O9 N2 1.265(4) . ?
O10 N2 1.217(4) . ?
O11 H1 1 . ?
N1 C28 1.490(5) . ?
N1 C24 1.491(5) . ?
N1 C26 1.512(6) . ?
N1B C26B 1.49(3) . ?
N1B C24B 1.50(2) . ?
N1B C28B 1.51(2) . ?
C1 C2 1.485(4) . ?
C2 C6 1.425(5) . ?
C2 C3 1.431(5) . ?
C3 C4 1.434(5) . ?
C3 H3A 0.95 . ?
C4 C5 1.406(7) . ?
C4 H4A 0.95 . ?
C5 C6 1.422(5) . ?
C5 H5A 0.95 . ?
C6 H6A 0.95 . ?
C7 C11 1.398(6) . ?
C7 C8 1.407(8) . ?
C7 H7A 0.95 . ?
C8 C9 1.419(7) . ?
C8 H8A 0.95 . ?
C9 C10 1.402(7) . ?
C9 H9A 0.95 . ?
C10 C11 1.411(5) . ?
C10 H10A 0.95 . ?
C11 H11A 0.95 . ?
C12 C13 1.470(4) . ?
C13 C17 1.429(4) . ?
C13 C14 1.431(4) . ?
C14 C15 1.418(5) . ?
C14 H14A 0.95 . ?
C15 C16 1.424(5) . ?
C15 H15A 0.95 . ?
C16 C17 1.416(4) . ?
C16 H16A 0.95 . ?
C17 H17A 0.95 . ?
C18 C22 1.414(7) . ?
C18 C19 1.432(6) . ?
C18 H18A 0.95 . ?
C19 C20 1.399(7) . ?
C19 H19A 0.95 . ?
C20 C21 1.412(7) . ?
C20 H20A 0.95 . ?
C21 C22 1.428(7) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.513(10) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.525(6) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.521(5) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C23B C24B 1.51(4) . ?
C23B H23C 0.99 . ?
C23B H23D 0.99 . ?
C24B H24C 0.99 . ?
C24B H24D 0.99 . ?
C25B C26B 1.48(3) . ?
C25B H25C 0.99 . ?
C25B H25D 0.99 . ?
C26B H26C 0.99 . ?
C26B H26D 0.99 . ?
C27B C28B 1.54(2) . ?
C27B H27C 0.99 . ?
C27B H27D 0.99 . ?
C28B H28C 0.99 . ?
C28B H28D 0.99 . ?
C29 C34 1.310(11) . ?
C29 C30 1.407(9) . ?
C29 C35 1.446(10) . ?
C30 C31 1.365(15) . ?
C30 H30A 0.95 . ?
C31 C32 1.372(16) . ?
C31 H31A 0.95 . ?
C32 C33 1.365(12) . ?
C32 H32A 0.95 . ?
C33 C34 1.331(12) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C29B C34B 1.34(2) . ?
C29B C30B 1.43(2) . ?
C29B C35B 1.46(2) . ?
C30B C31B 1.377(18) . ?
C30B H30B 0.95 . ?
C31B C32B 1.38(2) . ?
C31B H31B 0.95 . ?
C32B C33B 1.341(19) . ?
C32B H32B 0.95 . ?
C33B C34B 1.29(2) . ?
C33B H33B 0.95 . ?
C34B H34B 0.95 . ?
C35B H35D 0.98 . ?
C35B H35E 0.98 . ?
C35B H35F 0.98 . ?
O12 C39 1.360(18) . ?
O12 C36 1.402(9) . ?
C36 C37 1.510(18) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.52(2) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.616(18) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
O12B C36B 1.438(18) . ?
O12B C39B 1.58(3) . ?
C36B C37B 1.44(4) . ?
C36B H36C 0.99 . ?
C36B H36D 0.99 . ?
C37B C38B 1.51(4) . ?
C37B H37C 0.99 . ?
C37B H37D 0.99 . ?
C38B C39B 1.33(3) . ?
C38B H38C 0.99 . ?
C38B H38D 0.99 . ?
C39B H39C 0.99 . ?
C39B H39D 0.99 . ?

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
O5 Dy1 O6 149.85(7) . 3_666 ?
O5 Dy1 O3 80.24(8) . . ?
O6 Dy1 O3 108.06(7) 3_666 . ?
O5 Dy1 O2 108.45(8) . 3_666 ?
O6 Dy1 O2 80.85(7) 3_666 3_666 ?
O3 Dy1 O2 146.71(7) . 3_666 ?
O5 Dy1 O11 83.14(7) . 3_666 ?
O6 Dy1 O11 71.63(7) 3_666 3_666 ?
O3 Dy1 O11 138.87(7) . 3_666 ?
O2 Dy1 O11 74.39(7) 3_666 3_666 ?
O5 Dy1 O11 70.93(7) . . ?
O6 Dy1 O11 83.71(7) 3_666 . ?
O3 Dy1 O11 72.74(7) . . ?
O2 Dy1 O11 140.53(7) 3_666 . ?
O11 Dy1 O11 66.30(8) 3_666 . ?
O5 Dy1 O8 129.89(7) . . ?
O6 Dy1 O8 79.36(7) 3_666 . ?
O3 Dy1 O8 70.67(7) . . ?
O2 Dy1 O8 80.03(7) 3_666 . ?
O11 Dy1 O8 143.74(7) 3_666 . ?
O11 Dy1 O8 132.08(7) . . ?
O5 Dy1 O9 81.07(8) . . ?
O6 Dy1 O9 129.00(7) 3_666 . ?
O3 Dy1 O9 73.29(8) . . ?
O2 Dy1 O9 76.41(8) 3_666 . ?
O11 Dy1 O9 140.19(8) 3_666 . ?
O11 Dy1 O9 138.86(7) . . ?
O8 Dy1 O9 52.21(8) . . ?
O5 Dy1 N2 104.92(8) . . ?
O6 Dy1 N2 105.04(8) 3_666 . ?
O3 Dy1 N2 68.30(8) . . ?
O2 Dy1 N2 78.42(8) 3_666 . ?
O11 Dy1 N2 152.79(7) 3_666 . ?
O11 Dy1 N2 140.89(7) . . ?
O8 Dy1 N2 26.40(8) . . ?
O9 Dy1 N2 25.90(8) . . ?
O5 Dy1 Cr1 119.38(5) . 3_666 ?
O6 Dy1 Cr1 36.03(5) 3_666 3_666 ?
O3 Dy1 Cr1 136.01(6) . 3_666 ?
O2 Dy1 Cr1 68.66(5) 3_666 3_666 ?
O11 Dy1 Cr1 36.49(4) 3_666 3_666 ?
O11 Dy1 Cr1 77.55(5) . 3_666 ?
O8 Dy1 Cr1 109.80(5) . 3_666 ?
O9 Dy1 Cr1 143.52(6) . 3_666 ?
N2 Dy1 Cr1 130.83(6) . 3_666 ?
O5 Dy1 Cr1 35.54(5) . . ?
O6 Dy1 Cr1 119.80(5) 3_666 . ?
O3 Dy1 Cr1 67.30(5) . . ?
O2 Dy1 Cr1 136.84(5) 3_666 . ?
O11 Dy1 Cr1 77.38(4) 3_666 . ?
O11 Dy1 Cr1 36.31(4) . . ?
O8 Dy1 Cr1 137.45(5) . . ?
O9 Dy1 Cr1 107.80(6) . . ?
N2 Dy1 Cr1 124.06(6) . . ?
Cr1 Dy1 Cr1 104.782(10) 3_666 . ?
C8 Fe1 C2 127.80(17) . . ?
C8 Fe1 C9 40.7(2) . . ?
C2 Fe1 C9 166.15(17) . . ?
C8 Fe1 C7 40.4(2) . . ?
C2 Fe1 C7 107.81(14) . . ?
C9 Fe1 C7 68.20(18) . . ?
C8 Fe1 C6 108.99(18) . . ?
C2 Fe1 C6 40.88(14) . . ?
C9 Fe1 C6 128.39(17) . . ?
C7 Fe1 C6 119.51(16) . . ?
C8 Fe1 C3 165.23(19) . . ?
C2 Fe1 C3 41.04(14) . . ?
C9 Fe1 C3 151.93(17) . . ?
C7 Fe1 C3 126.95(18) . . ?
C6 Fe1 C3 68.74(16) . . ?
C8 Fe1 C11 67.5(2) . . ?
C2 Fe1 C11 118.44(15) . . ?
C9 Fe1 C11 67.69(18) . . ?
C7 Fe1 C11 40.01(18) . . ?
C6 Fe1 C11 152.84(15) . . ?
C3 Fe1 C11 107.48(18) . . ?
C8 Fe1 C10 67.74(18) . . ?
C2 Fe1 C10 152.14(17) . . ?
C9 Fe1 C10 40.12(18) . . ?
C7 Fe1 C10 67.77(15) . . ?
C6 Fe1 C10 165.67(16) . . ?
C3 Fe1 C10 118.11(18) . . ?
C11 Fe1 C10 40.30(15) . . ?
C8 Fe1 C5 120.4(2) . . ?
C2 Fe1 C5 68.36(14) . . ?
C9 Fe1 C5 109.01(17) . . ?
C7 Fe1 C5 154.0(2) . . ?
C6 Fe1 C5 40.60(15) . . ?
C3 Fe1 C5 68.09(17) . . ?
C11 Fe1 C5 164.97(18) . . ?
C10 Fe1 C5 127.83(16) . . ?
C8 Fe1 C4 153.1(2) . . ?
C2 Fe1 C4 68.73(13) . . ?
C9 Fe1 C4 118.65(17) . . ?
C7 Fe1 C4 164.8(2) . . ?
C6 Fe1 C4 68.25(17) . . ?
C3 Fe1 C4 40.88(15) . . ?
C11 Fe1 C4 127.47(19) . . ?
C10 Fe1 C4 107.95(17) . . ?
C5 Fe1 C4 40.0(2) . . ?
C13 Fe2 C17 41.31(11) . . ?
C13 Fe2 C22 119.30(16) . . ?
C17 Fe2 C22 105.53(16) . . ?
C13 Fe2 C21 155.92(17) . . ?
C17 Fe2 C21 120.81(17) . . ?
C22 Fe2 C21 41.0(2) . . ?
C13 Fe2 C18 105.65(16) . . ?
C17 Fe2 C18 122.44(16) . . ?
C22 Fe2 C18 40.6(2) . . ?
C21 Fe2 C18 68.4(2) . . ?
C13 Fe2 C14 41.22(11) . . ?
C17 Fe2 C14 69.20(12) . . ?
C22 Fe2 C14 155.75(17) . . ?
C21 Fe2 C14 161.88(18) . . ?
C18 Fe2 C14 120.99(17) . . ?
C13 Fe2 C20 160.93(17) . . ?
C17 Fe2 C20 157.32(17) . . ?
C22 Fe2 C20 68.43(19) . . ?
C21 Fe2 C20 40.4(2) . . ?
C18 Fe2 C20 68.0(2) . . ?
C14 Fe2 C20 125.28(17) . . ?
C13 Fe2 C16 68.70(13) . . ?
C17 Fe2 C16 40.65(13) . . ?
C22 Fe2 C16 123.86(18) . . ?
C21 Fe2 C16 108.43(18) . . ?
C18 Fe2 C16 159.77(16) . . ?
C14 Fe2 C16 68.36(13) . . ?
C20 Fe2 C16 123.35(18) . . ?
C13 Fe2 C19 123.70(16) . . ?
C17 Fe2 C19 160.18(16) . . ?
C22 Fe2 C19 68.57(19) . . ?
C21 Fe2 C19 68.0(2) . . ?
C18 Fe2 C19 40.96(18) . . ?
C14 Fe2 C19 107.97(16) . . ?
C20 Fe2 C19 39.93(19) . . ?
C16 Fe2 C19 158.13(16) . . ?
C13 Fe2 C15 68.72(13) . . ?
C17 Fe2 C15 68.69(13) . . ?
C22 Fe2 C15 161.51(18) . . ?
C21 Fe2 C15 125.64(18) . . ?
C18 Fe2 C15 157.32(17) . . ?
C14 Fe2 C15 40.44(13) . . ?
C20 Fe2 C15 109.75(17) . . ?
C16 Fe2 C15 40.58(13) . . ?
C19 Fe2 C15 122.68(16) . . ?
O5 Cr1 O6 92.37(9) . . ?
O5 Cr1 O11 87.03(8) . . ?
O6 Cr1 O11 88.11(8) . . ?
O5 Cr1 O4 91.39(9) . . ?
O6 Cr1 O4 175.74(9) . . ?
O11 Cr1 O4 94.09(9) . . ?
O5 Cr1 O1 177.96(9) . . ?
O6 Cr1 O1 88.97(9) . . ?
O11 Cr1 O1 94.55(9) . . ?
O4 Cr1 O1 87.22(9) . . ?
O5 Cr1 N1 85.04(12) . . ?
O6 Cr1 N1 85.70(13) . . ?
O11 Cr1 N1 169.72(13) . . ?
O4 Cr1 N1 92.63(13) . . ?
O1 Cr1 N1 93.54(12) . . ?
O5 Cr1 N1B 78.5(4) . . ?
O6 Cr1 N1B 77.2(4) . . ?
O11 Cr1 N1B 158.8(4) . . ?
O4 Cr1 N1B 101.6(4) . . ?
O1 Cr1 N1B 100.3(4) . . ?
O5 Cr1 Dy1 97.83(6) . 3_666 ?
O6 Cr1 Dy1 42.95(6) . 3_666 ?
O11 Cr1 Dy1 46.35(6) . 3_666 ?
O4 Cr1 Dy1 138.29(7) . 3_666 ?
O1 Cr1 Dy1 84.19(6) . 3_666 ?
N1 Cr1 Dy1 128.54(12) . 3_666 ?
O5 Cr1 Dy1 42.00(6) . . ?
O6 Cr1 Dy1 98.63(6) . . ?
O11 Cr1 Dy1 46.25(6) . . ?
O4 Cr1 Dy1 85.52(6) . . ?
O1 Cr1 Dy1 139.24(7) . . ?
N1 Cr1 Dy1 126.80(11) . . ?
N1B Cr1 Dy1 120.5(4) . . ?
Dy1 Cr1 Dy1 75.219(10) 3_666 . ?
C1 O1 Cr1 127.62(18) . . ?
C1 O2 Dy1 130.8(2) . 3_666 ?
C12 O3 Dy1 133.76(19) . . ?
C12 O4 Cr1 125.91(18) . . ?
C23 O5 Cr1 113.3(4) . . ?
C23B O5 Cr1 121.4(14) . . ?
C23 O5 Dy1 143.7(4) . . ?
C23B O5 Dy1 135.2(14) . . ?
Cr1 O5 Dy1 102.46(9) . . ?
C25B O6 Cr1 123.1(7) . . ?
C25 O6 Cr1 107.3(2) . . ?
C25 O6 Dy1 137.7(2) . 3_666 ?
Cr1 O6 Dy1 101.02(8) . 3_666 ?
C27 O7 H2 109 . . ?
C27B O7B H2B 89.6 . . ?
N2 O8 Dy1 95.22(17) . . ?
N2 O9 Dy1 95.72(18) . . ?
Cr1 O11 Dy1 97.16(8) . 3_666 ?
Cr1 O11 Dy1 97.43(8) . . ?
Dy1 O11 Dy1 113.71(8) 3_666 . ?
Cr1 O11 H1 115.3 . . ?
Dy1 O11 H1 115.3 3_666 . ?
Dy1 O11 H1 115.3 . . ?
C28 N1 C24 112.5(3) . . ?
C28 N1 C26 111.6(3) . . ?
C24 N1 C26 111.0(4) . . ?
C28 N1 Cr1 112.0(3) . . ?
C24 N1 Cr1 103.3(2) . . ?
C26 N1 Cr1 106.1(2) . . ?
C26B N1B C24B 111.3(14) . . ?
C26B N1B C28B 107.8(14) . . ?
C24B N1B C28B 111.9(14) . . ?
C26B N1B Cr1 99.9(12) . . ?
C24B N1B Cr1 109.1(11) . . ?
C28B N1B Cr1 116.3(10) . . ?
O10 N2 O9 122.4(3) . . ?
O10 N2 O8 121.1(3) . . ?
O9 N2 O8 116.5(3) . . ?
O10 N2 Dy1 174.7(3) . . ?
O9 N2 Dy1 58.38(15) . . ?
O8 N2 Dy1 58.38(14) . . ?
O2 C1 O1 125.7(3) . . ?
O2 C1 C2 119.3(3) . . ?
O1 C1 C2 115.0(3) . . ?
C6 C2 C3 107.9(3) . . ?
C6 C2 C1 126.8(3) . . ?
C3 C2 C1 125.2(3) . . ?
C6 C2 Fe1 69.91(19) . . ?
C3 C2 Fe1 69.86(19) . . ?
C1 C2 Fe1 124.9(2) . . ?
C2 C3 C4 107.6(4) . . ?
C2 C3 Fe1 69.10(19) . . ?
C4 C3 Fe1 70.1(2) . . ?
C2 C3 H3A 126.2 . . ?
C4 C3 H3A 126.2 . . ?
Fe1 C3 H3A 126.2 . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 Fe1 69.7(2) . . ?
C3 C4 Fe1 69.0(2) . . ?
C5 C4 H4A 126.1 . . ?
C3 C4 H4A 126.1 . . ?
Fe1 C4 H4A 126.7 . . ?
C4 C5 C6 109.1(4) . . ?
C4 C5 Fe1 70.3(2) . . ?
C6 C5 Fe1 69.4(2) . . ?
C4 C5 H5A 125.5 . . ?
C6 C5 H5A 125.5 . . ?
Fe1 C5 H5A 126.4 . . ?
C5 C6 C2 107.6(4) . . ?
C5 C6 Fe1 70.0(2) . . ?
C2 C6 Fe1 69.2(2) . . ?
C5 C6 H6A 126.2 . . ?
C2 C6 H6A 126.2 . . ?
Fe1 C6 H6A 126.2 . . ?
C11 C7 C8 107.8(4) . . ?
C11 C7 Fe1 70.2(2) . . ?
C8 C7 Fe1 69.6(3) . . ?
C11 C7 H7A 126.1 . . ?
C8 C7 H7A 126.1 . . ?
Fe1 C7 H7A 125.7 . . ?
C7 C8 C9 108.1(4) . . ?
C7 C8 Fe1 70.0(2) . . ?
C9 C8 Fe1 69.8(2) . . ?
C7 C8 H8A 125.9 . . ?
C9 C8 H8A 125.9 . . ?
Fe1 C8 H8A 125.8 . . ?
C10 C9 C8 107.6(4) . . ?
C10 C9 Fe1 70.2(2) . . ?
C8 C9 Fe1 69.4(2) . . ?
C10 C9 H9A 126.2 . . ?
C8 C9 H9A 126.2 . . ?
Fe1 C9 H9A 125.7 . . ?
C9 C10 C11 108.0(4) . . ?
C9 C10 Fe1 69.7(2) . . ?
C11 C10 Fe1 69.8(2) . . ?
C9 C10 H10A 126 . . ?
C11 C10 H10A 126 . . ?
Fe1 C10 H10A 126.1 . . ?
C7 C11 C10 108.5(4) . . ?
C7 C11 Fe1 69.8(2) . . ?
C10 C11 Fe1 69.9(2) . . ?
C7 C11 H11A 125.8 . . ?
C10 C11 H11A 125.8 . . ?
Fe1 C11 H11A 126.2 . . ?
O3 C12 O4 125.6(3) . . ?
O3 C12 C13 117.9(2) . . ?
O4 C12 C13 116.5(2) . . ?
C17 C13 C14 107.8(3) . . ?
C17 C13 C12 126.7(3) . . ?
C14 C13 C12 125.4(3) . . ?
C17 C13 Fe2 69.53(17) . . ?
C14 C13 Fe2 70.10(17) . . ?
C12 C13 Fe2 123.0(2) . . ?
C15 C14 C13 108.0(3) . . ?
C15 C14 Fe2 70.38(19) . . ?
C13 C14 Fe2 68.68(17) . . ?
C15 C14 H14A 126 . . ?
C13 C14 H14A 126 . . ?
Fe2 C14 H14A 126.5 . . ?
C14 C15 C16 108.0(3) . . ?
C14 C15 Fe2 69.17(18) . . ?
C16 C15 Fe2 69.3(2) . . ?
C14 C15 H15A 126 . . ?
C16 C15 H15A 126 . . ?
Fe2 C15 H15A 127 . . ?
C17 C16 C15 108.6(3) . . ?
C17 C16 Fe2 68.93(19) . . ?
C15 C16 Fe2 70.1(2) . . ?
C17 C16 H16A 125.7 . . ?
C15 C16 H16A 125.7 . . ?
Fe2 C16 H16A 126.8 . . ?
C16 C17 C13 107.7(3) . . ?
C16 C17 Fe2 70.42(19) . . ?
C13 C17 Fe2 69.16(17) . . ?
C16 C17 H17A 126.2 . . ?
C13 C17 H17A 126.2 . . ?
Fe2 C17 H17A 125.8 . . ?
C22 C18 C19 107.9(4) . . ?
C22 C18 Fe2 69.5(3) . . ?
C19 C18 Fe2 69.8(2) . . ?
C22 C18 H18A 126 . . ?
C19 C18 H18A 126 . . ?
Fe2 C18 H18A 126.2 . . ?
C20 C19 C18 107.9(4) . . ?
C20 C19 Fe2 70.0(2) . . ?
C18 C19 Fe2 69.2(2) . . ?
C20 C19 H19A 126.1 . . ?
C18 C19 H19A 126.1 . . ?
Fe2 C19 H19A 126.3 . . ?
C19 C20 C21 108.8(4) . . ?
C19 C20 Fe2 70.1(2) . . ?
C21 C20 Fe2 69.5(2) . . ?
C19 C20 H20A 125.6 . . ?
C21 C20 H20A 125.6 . . ?
Fe2 C20 H20A 126.4 . . ?
C20 C21 C22 107.9(4) . . ?
C20 C21 Fe2 70.1(2) . . ?
C22 C21 Fe2 69.4(2) . . ?
C20 C21 H21A 126 . . ?
C22 C21 H21A 126 . . ?
Fe2 C21 H21A 126 . . ?
C18 C22 C21 107.5(4) . . ?
C18 C22 Fe2 69.9(2) . . ?
C21 C22 Fe2 69.6(2) . . ?
C18 C22 H22A 126.2 . . ?
C21 C22 H22A 126.2 . . ?
Fe2 C22 H22A 125.8 . . ?
O5 C23 C24 111.8(6) . . ?
O5 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
O5 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
N1 C24 C23 109.7(4) . . ?
N1 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
N1 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
O6 C25 C26 108.5(3) . . ?
O6 C25 H25A 110 . . ?
C26 C25 H25A 110 . . ?
O6 C25 H25B 110 . . ?
C26 C25 H25B 110 . . ?
H25A C25 H25B 108.4 . . ?
N1 C26 C25 109.2(3) . . ?
N1 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
N1 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
O7 C27 C28 111.5(4) . . ?
O7 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
O7 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108 . . ?
N1 C28 C27 116.8(3) . . ?
N1 C28 H28A 108.1 . . ?
C27 C28 H28A 108.1 . . ?
N1 C28 H28B 108.1 . . ?
C27 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
O5 C23B C24B 107(2) . . ?
O5 C23B H23C 110.3 . . ?
C24B C23B H23C 110.3 . . ?
O5 C23B H23D 110.3 . . ?
C24B C23B H23D 110.3 . . ?
H23C C23B H23D 108.5 . . ?
N1B C24B C23B 112.4(19) . . ?
N1B C24B H24C 109.1 . . ?
C23B C24B H24C 109.1 . . ?
N1B C24B H24D 109.1 . . ?
C23B C24B H24D 109.1 . . ?
H24C C24B H24D 107.8 . . ?
O6 C25B C26B 104.4(14) . . ?
O6 C25B H25C 110.9 . . ?
C26B C25B H25C 110.9 . . ?
O6 C25B H25D 110.9 . . ?
C26B C25B H25D 110.9 . . ?
H25C C25B H25D 108.9 . . ?
C25B C26B N1B 112.2(15) . . ?
C25B C26B H26C 109.2 . . ?
N1B C26B H26C 109.2 . . ?
C25B C26B H26D 109.2 . . ?
N1B C26B H26D 109.2 . . ?
H26C C26B H26D 107.9 . . ?
O7B C27B C28B 108.6(14) . . ?
O7B C27B H27C 110 . . ?
C28B C27B H27C 110 . . ?
O7B C27B H27D 110 . . ?
C28B C27B H27D 110 . . ?
H27C C27B H27D 108.3 . . ?
N1B C28B C27B 116.1(13) . . ?
N1B C28B H28C 108.3 . . ?
C27B C28B H28C 108.3 . . ?
N1B C28B H28D 108.3 . . ?
C27B C28B H28D 108.3 . . ?
H28C C28B H28D 107.4 . . ?
C34 C29 C30 120.9(7) . . ?
C34 C29 C35 123.7(8) . . ?
C30 C29 C35 114.7(8) . . ?
C31 C30 C29 115.9(9) . . ?
C31 C30 H30A 122.1 . . ?
C29 C30 H30A 122.1 . . ?
C30 C31 C32 124.1(13) . . ?
C30 C31 H31A 118 . . ?
C32 C31 H31A 118 . . ?
C33 C32 C31 114.4(9) . . ?
C33 C32 H32A 122.8 . . ?
C31 C32 H32A 122.8 . . ?
C34 C33 C32 123.9(8) . . ?
C34 C33 H33A 118 . . ?
C32 C33 H33A 118 . . ?
C29 C34 C33 120.1(7) . . ?
C29 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34B C29B C30B 110.3(19) . . ?
C34B C29B C35B 116(2) . . ?
C30B C29B C35B 115(2) . . ?
C31B C30B C29B 121.8(15) . . ?
C31B C30B H30B 119.1 . . ?
C29B C30B H30B 119.1 . . ?
C30B C31B C32B 114.8(15) . . ?
C30B C31B H31B 122.6 . . ?
C32B C31B H31B 122.6 . . ?
C33B C32B C31B 115.9(16) . . ?
C33B C32B H32B 122 . . ?
C31B C32B H32B 122 . . ?
C34B C33B C32B 121.9(19) . . ?
C34B C33B H33B 119.1 . . ?
C32B C33B H33B 119.1 . . ?
C33B C34B C29B 121.6(19) . . ?
C33B C34B H34B 119.2 . . ?
C29B C34B H34B 119.2 . . ?
C29B C35B H35D 109.5 . . ?
C29B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C29B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C39 O12 C36 115.0(8) . . ?
O12 C36 C37 105.8(8) . . ?
O12 C36 H36A 110.6 . . ?
C37 C36 H36A 110.6 . . ?
O12 C36 H36B 110.6 . . ?
C37 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
C36 C37 C38 104.3(9) . . ?
C36 C37 H37A 110.9 . . ?
C38 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
C38 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
C37 C38 C39 104.1(9) . . ?
C37 C38 H38A 110.9 . . ?
C39 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
C39 C38 H38B 110.9 . . ?
H38A C38 H38B 109 . . ?
O12 C39 C38 104.1(11) . . ?
O12 C39 H39A 110.9 . . ?
C38 C39 H39A 110.9 . . ?
O12 C39 H39B 110.9 . . ?
C38 C39 H39B 110.9 . . ?
H39A C39 H39B 109 . . ?
C36B O12B C39B 101.9(12) . . ?
O12B C36B C37B 109.9(19) . . ?
O12B C36B H36C 109.7 . . ?
C37B C36B H36C 109.7 . . ?
O12B C36B H36D 109.7 . . ?
C37B C36B H36D 109.7 . . ?
H36C C36B H36D 108.2 . . ?
C36B C37B C38B 105(2) . . ?
C36B C37B H37C 110.7 . . ?
C38B C37B H37C 110.7 . . ?
C36B C37B H37D 110.7 . . ?
C38B C37B H37D 110.7 . . ?
H37C C37B H37D 108.8 . . ?
C39B C38B C37B 107(2) . . ?
C39B C38B H38C 110.3 . . ?
C37B C38B H38C 110.3 . . ?
C39B C38B H38D 110.3 . . ?
C37B C38B H38D 110.3 . . ?
H38C C38B H38D 108.5 . . ?
C38B C39B O12B 110.1(18) . . ?
C38B C39B H39C 109.6 . . ?
O12B C39B H39C 109.6 . . ?
C38B C39B H39D 109.6 . . ?
O12B C39B H39D 109.6 . . ?
H39C C39B H39D 108.1 . . ?

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
O7 H2 O8 0.9 1.98 2.883(4) 177.8 4_575
O7B H2B O8 1.07 2.01 3.054(17) 164.3 4_575
O11 H1 O12 1 1.76 2.728(6) 162 3_666
O11 H1 O12B 1 1.77 2.759(11) 170.2 3_666


# END of CIF
_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_3
_database_code_depnum_ccdc_archive 'CCDC 2073763'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;

_audit_creation_date             2017-05-17T22:18:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'C56 H64 Cr2 Fe4 Ho2 N4 O22, 2(C7 H8), 2(C4 H8 O)'
_chemical_formula_sum            'C78 H96 Cr2 Fe4 Ho2 N4 O24'
_chemical_formula_weight         2130.84

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.2579(5)
_cell_length_b                   16.7324(5)
_cell_length_c                   15.9113(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.0660(10)
_cell_angle_gamma                90
_cell_volume                     3957.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      28.06

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2140

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.5678
_exptl_absorpt_correction_T_max  0.7458

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_number            50647
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.067
_diffrn_reflns_theta_max         28.715
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             10141
_reflns_number_gt                8209
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10141
_refine_ls_number_parameters     594
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0785
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.102

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'

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 0.54295(2) 0.61289(2) 0.00915(2) 0.02169(5) Uani 1 1 d . . . . .
Fe1 Fe 0.09504(3) 0.29749(3) -0.01525(3) 0.03631(12) Uani 1 1 d . . . . .
Fe2 Fe 0.28406(3) 0.86300(3) 0.03426(3) 0.02993(11) Uani 1 1 d . . . . .
Cr1 Cr 0.33696(3) 0.54829(3) -0.06208(3) 0.02277(10) Uani 1 1 d . . . . .
O1 O 0.24379(13) 0.48814(13) -0.01938(15) 0.0287(5) Uani 1 1 d . . . . .
O2 O 0.32427(14) 0.38218(13) 0.04211(14) 0.0284(5) Uani 1 1 d . . . . .
O3 O 0.43814(14) 0.68446(13) 0.06660(14) 0.0285(5) Uani 1 1 d . . . . .
O4 O 0.30059(14) 0.64343(13) -0.00412(14) 0.0284(5) Uani 1 1 d . . . . .
O5 O 0.42599(14) 0.61079(12) -0.10518(14) 0.0270(5) Uani 1 1 d . . . . .
O6 O 0.36407(13) 0.45098(12) -0.12026(13) 0.0247(4) Uani 1 1 d . . . . .
O7 O 0.0978(3) 0.7109(3) -0.2440(3) 0.0476(10) Uani 0.83 1 d . . P A 1
H2 H 0.108(4) 0.728(4) -0.282(4) 0.057 Uiso 0.83 1 d . U P B 1
O7B O 0.1017(15) 0.7414(12) -0.2240(14) 0.045(6) Uiso 0.17 1 d . . P A 2
H2B H 0.106383 0.741419 -0.289951 0.054 Uiso 0.17 1 d R U P A 2
O8 O 0.61877(15) 0.72683(13) 0.09188(15) 0.0325(5) Uani 1 1 d . . . . .
O9 O 0.54827(16) 0.75141(14) -0.04007(16) 0.0355(5) Uani 1 1 d . . . . .
O10 O 0.6059(2) 0.84916(15) 0.0446(2) 0.0602(8) Uani 1 1 d . . . . .
O11 O 0.43496(13) 0.51912(13) 0.03579(14) 0.0222(4) Uani 1 1 d . . . . .
H1 H 0.422(2) 0.524(2) 0.078(2) 0.027 Uiso 1 1 d . U . . .
N1 N 0.2509(3) 0.5758(3) -0.1788(3) 0.0270(9) Uani 0.83 1 d . . P A 1
N1B N 0.2639(14) 0.5715(13) -0.2001(13) 0.014(5) Uiso 0.17 1 d . . P A 2
N2 N 0.5908(2) 0.77836(17) 0.0319(2) 0.0373(7) Uani 1 1 d . . . . .
C1 C 0.2525(2) 0.4217(2) 0.0209(2) 0.0277(7) Uani 1 1 d . . . . .
C2 C 0.1697(2) 0.3910(2) 0.0439(2) 0.0336(7) Uani 1 1 d . . . . .
C3 C 0.0801(2) 0.4169(2) 0.0053(3) 0.0414(9) Uani 1 1 d . . . . .
H3A H 0.06376 0.456775 -0.037838 0.05 Uiso 1 1 calc R U . . .
C4 C 0.0202(3) 0.3720(2) 0.0435(3) 0.0489(11) Uani 1 1 d . . . . .
H4A H -0.043456 0.376753 0.030207 0.059 Uiso 1 1 calc R U . . .
C5 C 0.0711(3) 0.3198(3) 0.1040(3) 0.0511(11) Uani 1 1 d . . . . .
H5A H 0.047418 0.282986 0.138652 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1640(3) 0.3305(2) 0.1055(2) 0.0408(8) Uani 1 1 d . . . . .
H6A H 0.212911 0.302621 0.140874 0.049 Uiso 1 1 calc R U . . .
C7 C 0.1629(3) 0.2467(3) -0.0982(3) 0.0555(12) Uani 1 1 d . . . . .
H7A H 0.222315 0.259718 -0.102532 0.067 Uiso 1 1 calc R U . . .
C8 C 0.1389(3) 0.1881(3) -0.0436(3) 0.0650(14) Uani 1 1 d . . . . .
H8A H 0.17917 0.154559 -0.00476 0.078 Uiso 1 1 calc R U . . .
C9 C 0.0440(3) 0.1883(3) -0.0570(3) 0.0551(11) Uani 1 1 d . . . . .
H9A H 0.009299 0.155216 -0.028418 0.066 Uiso 1 1 calc R U . . .
C10 C 0.0107(3) 0.2454(3) -0.1192(3) 0.0475(10) Uani 1 1 d . . . . .
H10A H -0.05097 0.257849 -0.140937 0.057 Uiso 1 1 calc R U . . .
C11 C 0.0838(3) 0.2819(3) -0.1446(3) 0.0471(10) Uani 1 1 d . . . . .
H11A H 0.079937 0.323296 -0.186202 0.056 Uiso 1 1 calc R U . . .
C12 C 0.3538(2) 0.68986(18) 0.0478(2) 0.0265(6) Uani 1 1 d . . . . .
C13 C 0.3115(2) 0.75350(18) 0.0885(2) 0.0258(6) Uani 1 1 d . . . . .
C14 C 0.3588(2) 0.81360(19) 0.1449(2) 0.0296(7) Uani 1 1 d . . . . .
H14A H 0.422233 0.817306 0.16496 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2945(2) 0.8666(2) 0.1655(2) 0.0352(8) Uani 1 1 d . . . . .
H15A H 0.307218 0.912144 0.201831 0.042 Uiso 1 1 calc R U . . .
C16 C 0.2077(2) 0.8397(2) 0.1224(2) 0.0357(8) Uani 1 1 d . . . . .
H16A H 0.152232 0.864058 0.125379 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2178(2) 0.7705(2) 0.0744(2) 0.0311(7) Uani 1 1 d . . . . .
H17A H 0.170488 0.740731 0.038966 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3278(3) 0.8604(3) -0.0776(3) 0.0509(10) Uani 1 1 d . . . . .
H18A H 0.358162 0.817376 -0.097751 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3691(3) 0.9244(3) -0.0251(3) 0.0512(10) Uani 1 1 d . . . . .
H19A H 0.431912 0.931524 -0.003381 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3013(3) 0.9754(2) -0.0106(3) 0.0574(12) Uani 1 1 d . . . . .
H20A H 0.310175 1.023354 0.022209 0.069 Uiso 1 1 calc R U . . .
C21 C 0.2174(3) 0.9433(3) -0.0533(3) 0.0592(12) Uani 1 1 d . . . . .
H21A H 0.160088 0.965964 -0.054141 0.071 Uiso 1 1 calc R U . . .
C22 C 0.2332(3) 0.8715(3) -0.0948(3) 0.0546(11) Uani 1 1 d . . . . .
H22A H 0.18883 0.837297 -0.1279 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3928(8) 0.6422(7) -0.1871(8) 0.034(2) Uani 0.83 1 d . . P A 1
H23A H 0.409905 0.606744 -0.230622 0.041 Uiso 0.83 1 calc R U P A 1
H23B H 0.42018 0.695265 -0.191266 0.041 Uiso 0.83 1 calc R U P A 1
C24 C 0.2914(3) 0.6504(3) -0.2063(3) 0.0322(9) Uani 0.83 1 d . . P A 1
H24A H 0.274654 0.697002 -0.174909 0.039 Uiso 0.83 1 calc R U P A 1
H24B H 0.267831 0.659254 -0.268843 0.039 Uiso 0.83 1 calc R U P A 1
C25 C 0.2862(3) 0.4322(2) -0.1862(3) 0.0305(9) Uani 0.83 1 d . . P A 1
H25A H 0.236939 0.4135 -0.159956 0.037 Uiso 0.83 1 calc R U P A 1
H25B H 0.300431 0.389173 -0.223751 0.037 Uiso 0.83 1 calc R U P A 1
C26 C 0.2573(4) 0.5078(3) -0.2394(3) 0.0328(11) Uani 0.83 1 d . . P A 1
H26A H 0.301727 0.520788 -0.274037 0.039 Uiso 0.83 1 calc R U P A 1
H26B H 0.198135 0.499089 -0.279385 0.039 Uiso 0.83 1 calc R U P A 1
C27 C 0.0916(3) 0.6259(3) -0.2472(3) 0.0398(10) Uani 0.83 1 d . . P A 1
H27A H 0.105624 0.606378 -0.301448 0.048 Uiso 0.83 1 calc R U P A 1
H27B H 0.029337 0.609402 -0.246874 0.048 Uiso 0.83 1 calc R U P A 1
C28 C 0.1566(3) 0.5887(3) -0.1706(3) 0.0329(9) Uani 0.83 1 d . . P A 1
H28A H 0.158244 0.623216 -0.119681 0.039 Uiso 0.83 1 calc R U P A 1
H28B H 0.131728 0.536391 -0.158424 0.039 Uiso 0.83 1 calc R U P A 1
C23B C 0.400(4) 0.655(3) -0.190(4) 0.022(9) Uiso 0.17 1 d . . P A 2
H23C H 0.453799 0.663149 -0.214068 0.027 Uiso 0.17 1 calc R U P A 2
H23D H 0.375014 0.708171 -0.180705 0.027 Uiso 0.17 1 calc R U P A 2
C24B C 0.3307(13) 0.6051(11) -0.2500(13) 0.030(4) Uiso 0.17 1 d . . P A 2
H24C H 0.360638 0.560707 -0.273762 0.036 Uiso 0.17 1 calc R U P A 2
H24D H 0.298436 0.638336 -0.298743 0.036 Uiso 0.17 1 calc R U P A 2
C25B C 0.3198(15) 0.4331(13) -0.2095(14) 0.029(5) Uiso 0.17 1 d . . P A 2
H25C H 0.360307 0.444027 -0.248765 0.035 Uiso 0.17 1 calc R U P A 2
H25D H 0.300497 0.376491 -0.215943 0.035 Uiso 0.17 1 calc R U P A 2
C26B C 0.2440(18) 0.4854(14) -0.2269(18) 0.023(6) Uiso 0.17 1 d . . P A 2
H26C H 0.198551 0.464629 -0.196919 0.028 Uiso 0.17 1 calc R U P A 2
H26D H 0.21702 0.484117 -0.289613 0.028 Uiso 0.17 1 calc R U P A 2
C27B C 0.1867(14) 0.7069(12) -0.1985(13) 0.035(4) Uiso 0.17 1 d . . P A 2
H27C H 0.211517 0.71682 -0.136335 0.042 Uiso 0.17 1 calc R U P A 2
H27D H 0.228063 0.730718 -0.231401 0.042 Uiso 0.17 1 calc R U P A 2
C28B C 0.1775(14) 0.6166(12) -0.2159(14) 0.034(4) Uiso 0.17 1 d . . P A 2
H28C H 0.139603 0.593645 -0.179051 0.041 Uiso 0.17 1 calc R U P A 2
H28D H 0.145555 0.608438 -0.276733 0.041 Uiso 0.17 1 calc R U P A 2
C29 C 0.5826(4) 0.9217(5) -0.2138(5) 0.069(2) Uani 0.72 1 d D . P C 1
C30 C 0.6448(6) 0.8629(5) -0.1828(5) 0.070(2) Uani 0.72 1 d D . P C 1
H30A H 0.644403 0.832897 -0.132242 0.084 Uiso 0.72 1 calc R U P C 1
C31 C 0.7104(11) 0.8512(13) -0.2340(13) 0.133(5) Uani 0.72 1 d D . P C 1
H31A H 0.7549 0.811142 -0.216032 0.16 Uiso 0.72 1 calc R U P C 1
C32 C 0.7128(6) 0.8917(4) -0.3029(5) 0.071(2) Uani 0.72 1 d D . P C 1
H32A H 0.758013 0.886194 -0.334985 0.085 Uiso 0.72 1 calc R U P C 1
C33 C 0.6419(6) 0.9431(5) -0.3233(6) 0.085(3) Uani 0.72 1 d D . P C 1
H33A H 0.640927 0.974502 -0.373207 0.102 Uiso 0.72 1 calc R U P C 1
C34 C 0.5762(7) 0.9567(4) -0.2872(5) 0.079(3) Uani 0.72 1 d D . P C 1
H34A H 0.526772 0.989962 -0.312556 0.094 Uiso 0.72 1 calc R U P C 1
C35 C 0.5139(7) 0.9269(7) -0.1694(6) 0.115(3) Uani 0.72 1 d D . P C 1
H35A H 0.530823 0.896674 -0.115399 0.173 Uiso 0.72 1 calc R U P C 1
H35B H 0.504062 0.983002 -0.15655 0.173 Uiso 0.72 1 calc R U P C 1
H35C H 0.458415 0.904553 -0.205073 0.173 Uiso 0.72 1 calc R U P C 1
C29B C 0.5570(13) 0.9295(11) -0.2430(14) 0.104(4) Uiso 0.28 1 d D U P D 2
C30B C 0.5864(18) 0.8796(13) -0.1729(13) 0.104(4) Uiso 0.28 1 d D U P D 2
H30B H 0.561645 0.88078 -0.123269 0.124 Uiso 0.28 1 calc R U P D 2
C31B C 0.6577(16) 0.8258(13) -0.1812(17) 0.104(4) Uiso 0.28 1 d D U P D 2
H31B H 0.664456 0.777049 -0.149873 0.124 Uiso 0.28 1 calc R U P D 2
C32B C 0.713(2) 0.842(2) -0.230(3) 0.104(4) Uiso 0.28 1 d D U P D 2
H32B H 0.766896 0.813438 -0.230909 0.124 Uiso 0.28 1 calc R U P D 2
C33B C 0.6811(16) 0.9062(16) -0.2810(17) 0.104(4) Uiso 0.28 1 d D U P D 2
H33B H 0.725254 0.934484 -0.302767 0.124 Uiso 0.28 1 calc R U P D 2
C34B C 0.6010(18) 0.9346(17) -0.3039(13) 0.104(4) Uiso 0.28 1 d D U P D 2
H34B H 0.576593 0.956844 -0.35914 0.124 Uiso 0.28 1 calc R U P D 2
C35B C 0.5122(15) 0.9970(12) -0.2226(16) 0.104(4) Uiso 0.28 1 d D U P D 2
H35D H 0.482363 0.984076 -0.175919 0.156 Uiso 0.28 1 calc R U P D 2
H35E H 0.555728 1.040172 -0.204056 0.156 Uiso 0.28 1 calc R U P D 2
H35F H 0.467225 1.014212 -0.273603 0.156 Uiso 0.28 1 calc R U P D 2
O12 O 0.5740(4) 0.4630(4) 0.7955(4) 0.0507(14) Uani 0.72 1 d . . P E 1
C36 C 0.5119(5) 0.4094(5) 0.7462(4) 0.0584(18) Uani 0.72 1 d . . P E 1
H36A H 0.449879 0.430567 0.736984 0.07 Uiso 0.72 1 calc R U P E 1
H36B H 0.514484 0.356852 0.775378 0.07 Uiso 0.72 1 calc R U P E 1
C37 C 0.5408(9) 0.4018(7) 0.6603(6) 0.054(2) Uani 0.72 1 d . . P E 1
H37A H 0.586062 0.358905 0.662823 0.064 Uiso 0.72 1 calc R U P E 1
H37B H 0.488646 0.390842 0.612119 0.064 Uiso 0.72 1 calc R U P E 1
C38 C 0.5805(7) 0.4823(5) 0.6510(5) 0.074(3) Uani 0.72 1 d . . P E 1
H38A H 0.536873 0.516259 0.611025 0.089 Uiso 0.72 1 calc R U P E 1
H38B H 0.63565 0.47706 0.628505 0.089 Uiso 0.72 1 calc R U P E 1
C39 C 0.6040(8) 0.5208(7) 0.7472(6) 0.054(2) Uani 0.72 1 d . . P E 1
H39A H 0.669519 0.529896 0.767645 0.065 Uiso 0.72 1 calc R U P E 1
H39B H 0.571846 0.571944 0.748823 0.065 Uiso 0.72 1 calc R U P E 1
O12B O 0.6035(10) 0.4523(11) 0.8045(12) 0.044(4) Uiso 0.28 1 d . . P F 2
C36B C 0.5586(14) 0.3868(11) 0.7519(13) 0.057(5) Uiso 0.28 1 d . . P F 2
H36C H 0.509079 0.365967 0.776486 0.069 Uiso 0.28 1 calc R U P F 2
H36D H 0.601772 0.342877 0.750873 0.069 Uiso 0.28 1 calc R U P F 2
C37B C 0.522(2) 0.417(2) 0.663(2) 0.061(10) Uiso 0.28 1 d . . P F 2
H37C H 0.550422 0.387351 0.6217 0.074 Uiso 0.28 1 calc R U P F 2
H37D H 0.45638 0.407139 0.646212 0.074 Uiso 0.28 1 calc R U P F 2
C38B C 0.5399(14) 0.4989(13) 0.6590(15) 0.058(6) Uiso 0.28 1 d . . P F 2
H38C H 0.568399 0.510514 0.610315 0.07 Uiso 0.28 1 calc R U P F 2
H38D H 0.483364 0.529938 0.650905 0.07 Uiso 0.28 1 calc R U P F 2
C39B C 0.5904(17) 0.5165(17) 0.7270(15) 0.034(5) Uiso 0.28 1 d . . P F 2
H39C H 0.568403 0.566881 0.74759 0.041 Uiso 0.28 1 calc R U P F 2
H39D H 0.650275 0.527698 0.715493 0.041 Uiso 0.28 1 calc R U P F 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O5 2.242(2) . ?
Ho1 O6 2.269(2) 3_665 ?
Ho1 O3 2.343(2) . ?
Ho1 O2 2.350(2) 3_665 ?
Ho1 O11 2.369(2) 3_665 ?
Ho1 O11 2.382(2) . ?
Ho1 O8 2.453(2) . ?
Ho1 O9 2.454(2) . ?
Ho1 N2 2.865(3) . ?
Ho1 Cr1 3.2623(5) 3_665 ?
Ho1 Cr1 3.2742(5) . ?
Fe1 C8 2.034(4) . ?
Fe1 C2 2.035(3) . ?
Fe1 C9 2.037(4) . ?
Fe1 C7 2.038(4) . ?
Fe1 C11 2.044(4) . ?
Fe1 C3 2.045(4) . ?
Fe1 C10 2.046(4) . ?
Fe1 C6 2.046(4) . ?
Fe1 C5 2.047(4) . ?
Fe1 C4 2.053(4) . ?
Fe2 C13 2.028(3) . ?
Fe2 C17 2.029(3) . ?
Fe2 C22 2.029(4) . ?
Fe2 C21 2.035(4) . ?
Fe2 C18 2.037(4) . ?
Fe2 C14 2.043(3) . ?
Fe2 C19 2.045(4) . ?
Fe2 C20 2.050(4) . ?
Fe2 C16 2.053(4) . ?
Fe2 C15 2.059(4) . ?
Cr1 O5 1.957(2) . ?
Cr1 O11 1.961(2) . ?
Cr1 O6 1.963(2) . ?
Cr1 O4 1.981(2) . ?
Cr1 O1 1.983(2) . ?
Cr1 N1 2.069(4) . ?
Cr1 N1B 2.26(2) . ?
O1 C1 1.275(4) . ?
O2 C1 1.258(4) . ?
O3 C12 1.257(4) . ?
O4 C12 1.281(4) . ?
O5 C23 1.390(12) . ?
O5 C23B 1.51(6) . ?
O6 C25 1.431(4) . ?
O6 C25B 1.46(2) . ?
O7 C27 1.425(6) . ?
O7 H2 0.72(6) . ?
O7B C27B 1.39(3) . ?
O7B H2B 1.0678 . ?
O8 N2 1.285(4) . ?
O9 N2 1.265(4) . ?
O10 N2 1.215(4) . ?
O11 H1 0.75(4) . ?
N1 C28 1.491(6) . ?
N1 C24 1.501(6) . ?
N1 C26 1.509(7) . ?
N1B C28B 1.49(3) . ?
N1B C26B 1.51(3) . ?
N1B C24B 1.53(3) . ?
C1 C2 1.485(4) . ?
C2 C6 1.425(5) . ?
C2 C3 1.433(5) . ?
C3 C4 1.420(5) . ?
C3 H3A 0.95 . ?
C4 C5 1.399(7) . ?
C4 H4A 0.95 . ?
C5 C6 1.423(5) . ?
C5 H5A 0.95 . ?
C6 H6A 0.95 . ?
C7 C11 1.395(6) . ?
C7 C8 1.412(7) . ?
C7 H7A 0.95 . ?
C8 C9 1.414(6) . ?
C8 H8A 0.95 . ?
C9 C10 1.387(6) . ?
C9 H9A 0.95 . ?
C10 C11 1.409(5) . ?
C10 H10A 0.95 . ?
C11 H11A 0.95 . ?
C12 C13 1.469(4) . ?
C13 C17 1.426(4) . ?
C13 C14 1.430(4) . ?
C14 C15 1.415(5) . ?
C14 H14A 0.95 . ?
C15 C16 1.420(5) . ?
C15 H15A 0.95 . ?
C16 C17 1.415(5) . ?
C16 H16A 0.95 . ?
C17 H17A 0.95 . ?
C18 C19 1.416(6) . ?
C18 C22 1.419(6) . ?
C18 H18A 0.95 . ?
C19 C20 1.399(6) . ?
C19 H19A 0.95 . ?
C20 C21 1.414(6) . ?
C20 H20A 0.95 . ?
C21 C22 1.417(7) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.515(12) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.530(7) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.520(5) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C23B C24B 1.51(6) . ?
C23B H23C 0.99 . ?
C23B H23D 0.99 . ?
C24B H24C 0.99 . ?
C24B H24D 0.99 . ?
C25B C26B 1.43(3) . ?
C25B H25C 0.99 . ?
C25B H25D 0.99 . ?
C26B H26C 0.99 . ?
C26B H26D 0.99 . ?
C27B C28B 1.54(3) . ?
C27B H27C 0.99 . ?
C27B H27D 0.99 . ?
C28B H28C 0.99 . ?
C28B H28D 0.99 . ?
C29 C34 1.291(9) . ?
C29 C30 1.378(10) . ?
C29 C35 1.393(11) . ?
C30 C31 1.440(15) . ?
C30 H30A 0.95 . ?
C31 C32 1.297(14) . ?
C31 H31A 0.95 . ?
C32 C33 1.363(11) . ?
C32 H32A 0.95 . ?
C33 C34 1.283(12) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C29B C34B 1.299(10) . ?
C29B C30B 1.384(11) . ?
C29B C35B 1.396(11) . ?
C30B C31B 1.440(16) . ?
C30B H30B 0.95 . ?
C31B C32B 1.303(15) . ?
C31B H31B 0.95 . ?
C32B C33B 1.367(12) . ?
C32B H32B 0.95 . ?
C33B C34B 1.286(12) . ?
C33B H33B 0.95 . ?
C34B H34B 0.95 . ?
C35B H35D 0.98 . ?
C35B H35E 0.98 . ?
C35B H35F 0.98 . ?
O12 C39 1.376(12) . ?
O12 C36 1.408(8) . ?
C36 C37 1.534(12) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.498(14) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.623(12) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
O12B C36B 1.45(3) . ?
O12B C39B 1.61(3) . ?
C36B C37B 1.49(4) . ?
C36B H36C 0.99 . ?
C36B H36D 0.99 . ?
C37B C38B 1.41(4) . ?
C37B H37C 0.99 . ?
C37B H37D 0.99 . ?
C38B C39B 1.21(3) . ?
C38B H38C 0.99 . ?
C38B H38D 0.99 . ?
C39B H39C 0.99 . ?
C39B H39D 0.99 . ?

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
O5 Ho1 O6 150.19(7) . 3_665 ?
O5 Ho1 O3 80.58(8) . . ?
O6 Ho1 O3 107.37(8) 3_665 . ?
O5 Ho1 O2 108.02(8) . 3_665 ?
O6 Ho1 O2 81.41(8) 3_665 3_665 ?
O3 Ho1 O2 146.67(7) . 3_665 ?
O5 Ho1 O11 83.22(7) . 3_665 ?
O6 Ho1 O11 71.90(7) 3_665 3_665 ?
O3 Ho1 O11 138.64(7) . 3_665 ?
O2 Ho1 O11 74.66(7) 3_665 3_665 ?
O5 Ho1 O11 71.23(7) . . ?
O6 Ho1 O11 83.50(7) 3_665 . ?
O3 Ho1 O11 72.94(7) . . ?
O2 Ho1 O11 140.37(7) 3_665 . ?
O11 Ho1 O11 65.84(9) 3_665 . ?
O5 Ho1 O8 129.78(8) . . ?
O6 Ho1 O8 79.16(7) 3_665 . ?
O3 Ho1 O8 70.98(7) . . ?
O2 Ho1 O8 79.63(7) 3_665 . ?
O11 Ho1 O8 143.57(7) 3_665 . ?
O11 Ho1 O8 132.68(8) . . ?
O5 Ho1 O9 80.42(8) . . ?
O6 Ho1 O9 129.33(8) 3_665 . ?
O3 Ho1 O9 73.53(8) . . ?
O2 Ho1 O9 76.28(8) 3_665 . ?
O11 Ho1 O9 140.10(8) 3_665 . ?
O11 Ho1 O9 138.87(7) . . ?
O8 Ho1 O9 52.52(8) . . ?
O5 Ho1 N2 104.53(8) . . ?
O6 Ho1 N2 105.08(8) 3_665 . ?
O3 Ho1 N2 68.49(8) . . ?
O2 Ho1 N2 78.18(8) 3_665 . ?
O11 Ho1 N2 152.82(8) 3_665 . ?
O11 Ho1 N2 141.33(8) . . ?
O8 Ho1 N2 26.54(8) . . ?
O9 Ho1 N2 26.07(8) . . ?
O5 Ho1 Cr1 119.61(5) . 3_665 ?
O6 Ho1 Cr1 36.25(5) 3_665 3_665 ?
O3 Ho1 Cr1 135.64(6) . 3_665 ?
O2 Ho1 Cr1 68.94(5) 3_665 3_665 ?
O11 Ho1 Cr1 36.60(5) 3_665 3_665 ?
O11 Ho1 Cr1 77.30(5) . 3_665 ?
O8 Ho1 Cr1 109.56(5) . 3_665 ?
O9 Ho1 Cr1 143.72(6) . 3_665 ?
N2 Ho1 Cr1 130.85(6) . 3_665 ?
O5 Ho1 Cr1 35.74(5) . . ?
O6 Ho1 Cr1 119.77(5) 3_665 . ?
O3 Ho1 Cr1 67.50(5) . . ?
O2 Ho1 Cr1 136.61(5) 3_665 . ?
O11 Ho1 Cr1 77.21(5) 3_665 . ?
O11 Ho1 Cr1 36.44(5) . . ?
O8 Ho1 Cr1 137.88(5) . . ?
O9 Ho1 Cr1 107.44(6) . . ?
N2 Ho1 Cr1 124.04(6) . . ?
Cr1 Ho1 Cr1 104.809(10) 3_665 . ?
C8 Fe1 C2 128.04(17) . . ?
C8 Fe1 C9 40.65(19) . . ?
C2 Fe1 C9 166.45(18) . . ?
C8 Fe1 C7 40.6(2) . . ?
C2 Fe1 C7 107.86(15) . . ?
C9 Fe1 C7 68.13(18) . . ?
C8 Fe1 C11 67.60(19) . . ?
C2 Fe1 C11 118.30(15) . . ?
C9 Fe1 C11 67.58(18) . . ?
C7 Fe1 C11 39.98(17) . . ?
C8 Fe1 C3 165.59(19) . . ?
C2 Fe1 C3 41.10(14) . . ?
C9 Fe1 C3 151.63(17) . . ?
C7 Fe1 C3 127.05(18) . . ?
C11 Fe1 C3 107.40(18) . . ?
C8 Fe1 C10 67.41(18) . . ?
C2 Fe1 C10 152.19(17) . . ?
C9 Fe1 C10 39.72(18) . . ?
C7 Fe1 C10 67.52(16) . . ?
C11 Fe1 C10 40.30(15) . . ?
C3 Fe1 C10 118.23(17) . . ?
C8 Fe1 C6 109.02(18) . . ?
C2 Fe1 C6 40.87(15) . . ?
C9 Fe1 C6 128.70(18) . . ?
C7 Fe1 C6 119.47(16) . . ?
C11 Fe1 C6 152.66(15) . . ?
C3 Fe1 C6 68.79(16) . . ?
C10 Fe1 C6 165.77(16) . . ?
C8 Fe1 C5 120.4(2) . . ?
C2 Fe1 C5 68.29(14) . . ?
C9 Fe1 C5 109.29(18) . . ?
C7 Fe1 C5 154.1(2) . . ?
C11 Fe1 C5 164.94(17) . . ?
C3 Fe1 C5 67.90(17) . . ?
C10 Fe1 C5 128.00(15) . . ?
C6 Fe1 C5 40.70(15) . . ?
C8 Fe1 C4 153.1(2) . . ?
C2 Fe1 C4 68.49(14) . . ?
C9 Fe1 C4 118.85(17) . . ?
C7 Fe1 C4 164.7(2) . . ?
C11 Fe1 C4 127.43(19) . . ?
C3 Fe1 C4 40.55(15) . . ?
C10 Fe1 C4 108.31(17) . . ?
C6 Fe1 C4 68.23(17) . . ?
C5 Fe1 C4 39.90(18) . . ?
C13 Fe2 C17 41.15(12) . . ?
C13 Fe2 C22 119.27(16) . . ?
C17 Fe2 C22 105.54(16) . . ?
C13 Fe2 C21 155.63(16) . . ?
C17 Fe2 C21 120.74(17) . . ?
C22 Fe2 C21 40.80(18) . . ?
C13 Fe2 C18 105.96(16) . . ?
C17 Fe2 C18 122.90(16) . . ?
C22 Fe2 C18 40.86(18) . . ?
C21 Fe2 C18 68.2(2) . . ?
C13 Fe2 C14 41.12(12) . . ?
C17 Fe2 C14 68.99(13) . . ?
C22 Fe2 C14 155.70(17) . . ?
C21 Fe2 C14 162.24(17) . . ?
C18 Fe2 C14 120.96(16) . . ?
C13 Fe2 C19 123.96(16) . . ?
C17 Fe2 C19 160.33(16) . . ?
C22 Fe2 C19 68.60(18) . . ?
C21 Fe2 C19 67.88(19) . . ?
C18 Fe2 C19 40.59(17) . . ?
C14 Fe2 C19 108.18(16) . . ?
C13 Fe2 C20 161.21(16) . . ?
C17 Fe2 C20 157.18(17) . . ?
C22 Fe2 C20 68.46(18) . . ?
C21 Fe2 C20 40.48(18) . . ?
C18 Fe2 C20 67.82(19) . . ?
C14 Fe2 C20 125.50(16) . . ?
C19 Fe2 C20 39.96(18) . . ?
C13 Fe2 C16 68.44(13) . . ?
C17 Fe2 C16 40.55(13) . . ?
C22 Fe2 C16 123.94(17) . . ?
C21 Fe2 C16 108.67(18) . . ?
C18 Fe2 C16 160.24(16) . . ?
C14 Fe2 C16 68.11(14) . . ?
C19 Fe2 C16 158.07(16) . . ?
C20 Fe2 C16 123.33(17) . . ?
C13 Fe2 C15 68.51(13) . . ?
C17 Fe2 C15 68.47(14) . . ?
C22 Fe2 C15 161.52(18) . . ?
C21 Fe2 C15 125.98(18) . . ?
C18 Fe2 C15 157.06(16) . . ?
C14 Fe2 C15 40.34(13) . . ?
C19 Fe2 C15 122.79(16) . . ?
C20 Fe2 C15 109.88(17) . . ?
C16 Fe2 C15 40.40(14) . . ?
O5 Cr1 O11 86.92(9) . . ?
O5 Cr1 O6 92.35(9) . . ?
O11 Cr1 O6 87.93(9) . . ?
O5 Cr1 O4 91.34(9) . . ?
O11 Cr1 O4 94.24(9) . . ?
O6 Cr1 O4 175.81(9) . . ?
O5 Cr1 O1 178.00(9) . . ?
O11 Cr1 O1 94.51(9) . . ?
O6 Cr1 O1 89.11(9) . . ?
O4 Cr1 O1 87.15(9) . . ?
O5 Cr1 N1 85.20(14) . . ?
O11 Cr1 N1 169.46(15) . . ?
O6 Cr1 N1 85.41(14) . . ?
O4 Cr1 N1 92.94(15) . . ?
O1 Cr1 N1 93.56(14) . . ?
O5 Cr1 N1B 78.3(5) . . ?
O11 Cr1 N1B 159.1(5) . . ?
O6 Cr1 N1B 78.1(5) . . ?
O4 Cr1 N1B 100.7(5) . . ?
O1 Cr1 N1B 100.7(5) . . ?
O5 Cr1 Ho1 97.95(6) . 3_665 ?
O11 Cr1 Ho1 46.08(6) . 3_665 ?
O6 Cr1 Ho1 43.11(6) . 3_665 ?
O4 Cr1 Ho1 138.10(7) . 3_665 ?
O1 Cr1 Ho1 84.05(6) . 3_665 ?
N1 Cr1 Ho1 128.39(13) . 3_665 ?
O5 Cr1 Ho1 42.00(6) . . ?
O11 Cr1 Ho1 46.17(6) . . ?
O6 Cr1 Ho1 98.57(6) . . ?
O4 Cr1 Ho1 85.50(6) . . ?
O1 Cr1 Ho1 139.05(7) . . ?
N1 Cr1 Ho1 126.99(13) . . ?
N1B Cr1 Ho1 120.3(5) . . ?
Ho1 Cr1 Ho1 75.192(10) 3_665 . ?
C1 O1 Cr1 127.82(19) . . ?
C1 O2 Ho1 130.9(2) . 3_665 ?
C12 O3 Ho1 134.1(2) . . ?
C12 O4 Cr1 125.73(19) . . ?
C23 O5 Cr1 113.3(5) . . ?
C23B O5 Cr1 121(2) . . ?
C23 O5 Ho1 144.0(5) . . ?
C23B O5 Ho1 136(2) . . ?
Cr1 O5 Ho1 102.25(9) . . ?
C25 O6 Cr1 107.4(2) . . ?
C25B O6 Cr1 121.9(8) . . ?
C25 O6 Ho1 137.5(2) . 3_665 ?
Cr1 O6 Ho1 100.64(8) . 3_665 ?
C27 O7 H2 113(5) . . ?
C27B O7B H2B 91.2 . . ?
N2 O8 Ho1 94.92(17) . . ?
N2 O9 Ho1 95.44(18) . . ?
Cr1 O11 Ho1 97.31(8) . 3_665 ?
Cr1 O11 Ho1 97.39(9) . . ?
Ho1 O11 Ho1 114.16(9) 3_665 . ?
Cr1 O11 H1 113(3) . . ?
Ho1 O11 H1 117(3) 3_665 . ?
Ho1 O11 H1 115(3) . . ?
C28 N1 C24 112.0(4) . . ?
C28 N1 C26 111.6(4) . . ?
C24 N1 C26 110.5(4) . . ?
C28 N1 Cr1 112.5(3) . . ?
C24 N1 Cr1 103.2(3) . . ?
C26 N1 Cr1 106.6(3) . . ?
C28B N1B C26B 108.8(19) . . ?
C28B N1B C24B 113.1(18) . . ?
C26B N1B C24B 108.5(16) . . ?
C28B N1B Cr1 118.3(13) . . ?
C26B N1B Cr1 97.7(15) . . ?
C24B N1B Cr1 109.0(14) . . ?
O10 N2 O9 122.5(3) . . ?
O10 N2 O8 120.8(3) . . ?
O9 N2 O8 116.7(3) . . ?
O10 N2 Ho1 175.2(3) . . ?
O9 N2 Ho1 58.49(15) . . ?
O8 N2 Ho1 58.53(14) . . ?
O2 C1 O1 125.4(3) . . ?
O2 C1 C2 119.3(3) . . ?
O1 C1 C2 115.3(3) . . ?
C6 C2 C3 108.0(3) . . ?
C6 C2 C1 127.1(3) . . ?
C3 C2 C1 124.9(3) . . ?
C6 C2 Fe1 70.0(2) . . ?
C3 C2 Fe1 69.8(2) . . ?
C1 C2 Fe1 124.8(2) . . ?
C4 C3 C2 107.5(4) . . ?
C4 C3 Fe1 70.0(2) . . ?
C2 C3 Fe1 69.1(2) . . ?
C4 C3 H3A 126.2 . . ?
C2 C3 H3A 126.2 . . ?
Fe1 C3 H3A 126.2 . . ?
C5 C4 C3 108.3(4) . . ?
C5 C4 Fe1 69.8(2) . . ?
C3 C4 Fe1 69.4(2) . . ?
C5 C4 H4A 125.8 . . ?
C3 C4 H4A 125.8 . . ?
Fe1 C4 H4A 126.5 . . ?
C4 C5 C6 109.1(4) . . ?
C4 C5 Fe1 70.3(2) . . ?
C6 C5 Fe1 69.6(2) . . ?
C4 C5 H5A 125.4 . . ?
C6 C5 H5A 125.4 . . ?
Fe1 C5 H5A 126.2 . . ?
C5 C6 C2 107.1(4) . . ?
C5 C6 Fe1 69.7(2) . . ?
C2 C6 Fe1 69.1(2) . . ?
C5 C6 H6A 126.5 . . ?
C2 C6 H6A 126.5 . . ?
Fe1 C6 H6A 126.3 . . ?
C11 C7 C8 107.8(4) . . ?
C11 C7 Fe1 70.2(2) . . ?
C8 C7 Fe1 69.5(2) . . ?
C11 C7 H7A 126.1 . . ?
C8 C7 H7A 126.1 . . ?
Fe1 C7 H7A 125.7 . . ?
C7 C8 C9 107.7(4) . . ?
C7 C8 Fe1 69.9(2) . . ?
C9 C8 Fe1 69.8(2) . . ?
C7 C8 H8A 126.1 . . ?
C9 C8 H8A 126.1 . . ?
Fe1 C8 H8A 125.8 . . ?
C10 C9 C8 107.8(4) . . ?
C10 C9 Fe1 70.5(2) . . ?
C8 C9 Fe1 69.6(2) . . ?
C10 C9 H9A 126.1 . . ?
C8 C9 H9A 126.1 . . ?
Fe1 C9 H9A 125.5 . . ?
C9 C10 C11 108.5(4) . . ?
C9 C10 Fe1 69.8(2) . . ?
C11 C10 Fe1 69.8(2) . . ?
C9 C10 H10A 125.7 . . ?
C11 C10 H10A 125.7 . . ?
Fe1 C10 H10A 126.3 . . ?
C7 C11 C10 108.1(4) . . ?
C7 C11 Fe1 69.8(2) . . ?
C10 C11 Fe1 69.9(2) . . ?
C7 C11 H11A 126 . . ?
C10 C11 H11A 126 . . ?
Fe1 C11 H11A 125.9 . . ?
O3 C12 O4 125.1(3) . . ?
O3 C12 C13 118.4(3) . . ?
O4 C12 C13 116.5(3) . . ?
C17 C13 C14 107.7(3) . . ?
C17 C13 C12 126.9(3) . . ?
C14 C13 C12 125.2(3) . . ?
C17 C13 Fe2 69.45(18) . . ?
C14 C13 Fe2 70.00(18) . . ?
C12 C13 Fe2 122.4(2) . . ?
C15 C14 C13 108.0(3) . . ?
C15 C14 Fe2 70.4(2) . . ?
C13 C14 Fe2 68.87(17) . . ?
C15 C14 H14A 126 . . ?
C13 C14 H14A 126 . . ?
Fe2 C14 H14A 126.2 . . ?
C14 C15 C16 108.1(3) . . ?
C14 C15 Fe2 69.23(19) . . ?
C16 C15 Fe2 69.6(2) . . ?
C14 C15 H15A 126 . . ?
C16 C15 H15A 126 . . ?
Fe2 C15 H15A 126.8 . . ?
C17 C16 C15 108.4(3) . . ?
C17 C16 Fe2 68.79(19) . . ?
C15 C16 Fe2 70.0(2) . . ?
C17 C16 H16A 125.8 . . ?
C15 C16 H16A 125.8 . . ?
Fe2 C16 H16A 127 . . ?
C16 C17 C13 107.8(3) . . ?
C16 C17 Fe2 70.7(2) . . ?
C13 C17 Fe2 69.40(18) . . ?
C16 C17 H17A 126.1 . . ?
C13 C17 H17A 126.1 . . ?
Fe2 C17 H17A 125.4 . . ?
C19 C18 C22 108.2(4) . . ?
C19 C18 Fe2 70.0(2) . . ?
C22 C18 Fe2 69.3(2) . . ?
C19 C18 H18A 125.9 . . ?
C22 C18 H18A 125.9 . . ?
Fe2 C18 H18A 126.4 . . ?
C20 C19 C18 108.2(4) . . ?
C20 C19 Fe2 70.2(2) . . ?
C18 C19 Fe2 69.4(2) . . ?
C20 C19 H19A 125.9 . . ?
C18 C19 H19A 125.9 . . ?
Fe2 C19 H19A 126.1 . . ?
C19 C20 C21 108.2(4) . . ?
C19 C20 Fe2 69.8(2) . . ?
C21 C20 Fe2 69.2(2) . . ?
C19 C20 H20A 125.9 . . ?
C21 C20 H20A 125.9 . . ?
Fe2 C20 H20A 126.6 . . ?
C20 C21 C22 108.3(4) . . ?
C20 C21 Fe2 70.3(2) . . ?
C22 C21 Fe2 69.4(2) . . ?
C20 C21 H21A 125.8 . . ?
C22 C21 H21A 125.8 . . ?
Fe2 C21 H21A 126.1 . . ?
C21 C22 C18 107.1(4) . . ?
C21 C22 Fe2 69.8(2) . . ?
C18 C22 Fe2 69.9(2) . . ?
C21 C22 H22A 126.4 . . ?
C18 C22 H22A 126.4 . . ?
Fe2 C22 H22A 125.5 . . ?
O5 C23 C24 111.2(7) . . ?
O5 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
O5 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108 . . ?
N1 C24 C23 109.5(5) . . ?
N1 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
N1 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
O6 C25 C26 108.2(3) . . ?
O6 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
O6 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
N1 C26 C25 108.8(4) . . ?
N1 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
N1 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O7 C27 C28 110.7(4) . . ?
O7 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
O7 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
N1 C28 C27 117.2(4) . . ?
N1 C28 H28A 108 . . ?
C27 C28 H28A 108 . . ?
N1 C28 H28B 108 . . ?
C27 C28 H28B 108 . . ?
H28A C28 H28B 107.3 . . ?
O5 C23B C24B 107(3) . . ?
O5 C23B H23C 110.3 . . ?
C24B C23B H23C 110.3 . . ?
O5 C23B H23D 110.3 . . ?
C24B C23B H23D 110.3 . . ?
H23C C23B H23D 108.5 . . ?
C23B C24B N1B 109(3) . . ?
C23B C24B H24C 109.9 . . ?
N1B C24B H24C 109.9 . . ?
C23B C24B H24D 109.9 . . ?
N1B C24B H24D 109.9 . . ?
H24C C24B H24D 108.3 . . ?
C26B C25B O6 103.8(18) . . ?
C26B C25B H25C 111 . . ?
O6 C25B H25C 111 . . ?
C26B C25B H25D 111 . . ?
O6 C25B H25D 111 . . ?
H25C C25B H25D 109 . . ?
C25B C26B N1B 115(2) . . ?
C25B C26B H26C 108.4 . . ?
N1B C26B H26C 108.4 . . ?
C25B C26B H26D 108.4 . . ?
N1B C26B H26D 108.4 . . ?
H26C C26B H26D 107.5 . . ?
O7B C27B C28B 108.3(18) . . ?
O7B C27B H27C 110 . . ?
C28B C27B H27C 110 . . ?
O7B C27B H27D 110 . . ?
C28B C27B H27D 110 . . ?
H27C C27B H27D 108.4 . . ?
N1B C28B C27B 115.3(18) . . ?
N1B C28B H28C 108.4 . . ?
C27B C28B H28C 108.4 . . ?
N1B C28B H28D 108.4 . . ?
C27B C28B H28D 108.4 . . ?
H28C C28B H28D 107.5 . . ?
C34 C29 C30 123.5(7) . . ?
C34 C29 C35 121.3(9) . . ?
C30 C29 C35 113.5(9) . . ?
C29 C30 C31 114.0(7) . . ?
C29 C30 H30A 123 . . ?
C31 C30 H30A 123 . . ?
C32 C31 C30 124.3(12) . . ?
C32 C31 H31A 117.9 . . ?
C30 C31 H31A 117.9 . . ?
C31 C32 C33 111.0(10) . . ?
C31 C32 H32A 124.5 . . ?
C33 C32 H32A 124.5 . . ?
C34 C33 C32 131.7(9) . . ?
C34 C33 H33A 114.2 . . ?
C32 C33 H33A 114.2 . . ?
C33 C34 C29 114.6(8) . . ?
C33 C34 H34A 122.7 . . ?
C29 C34 H34A 122.7 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34B C29B C30B 120.8(10) . . ?
C34B C29B C35B 118.8(12) . . ?
C30B C29B C35B 112.8(12) . . ?
C29B C30B C31B 114.6(10) . . ?
C29B C30B H30B 122.7 . . ?
C31B C30B H30B 122.7 . . ?
C32B C31B C30B 122.2(14) . . ?
C32B C31B H31B 118.9 . . ?
C30B C31B H31B 118.9 . . ?
C31B C32B C33B 108.8(12) . . ?
C31B C32B H32B 125.6 . . ?
C33B C32B H32B 125.6 . . ?
C34B C33B C32B 130.4(13) . . ?
C34B C33B H33B 114.8 . . ?
C32B C33B H33B 114.8 . . ?
C33B C34B C29B 112.5(11) . . ?
C33B C34B H34B 123.7 . . ?
C29B C34B H34B 123.7 . . ?
C29B C35B H35D 109.5 . . ?
C29B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C29B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C39 O12 C36 113.9(6) . . ?
O12 C36 C37 104.8(6) . . ?
O12 C36 H36A 110.8 . . ?
C37 C36 H36A 110.8 . . ?
O12 C36 H36B 110.8 . . ?
C37 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
C38 C37 C36 102.6(7) . . ?
C38 C37 H37A 111.2 . . ?
C36 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
C36 C37 H37B 111.2 . . ?
H37A C37 H37B 109.2 . . ?
C37 C38 C39 105.8(7) . . ?
C37 C38 H38A 110.6 . . ?
C39 C38 H38A 110.6 . . ?
C37 C38 H38B 110.6 . . ?
C39 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
O12 C39 C38 102.5(7) . . ?
O12 C39 H39A 111.3 . . ?
C38 C39 H39A 111.3 . . ?
O12 C39 H39B 111.3 . . ?
C38 C39 H39B 111.3 . . ?
H39A C39 H39B 109.2 . . ?
C36B O12B C39B 95.8(15) . . ?
O12B C36B C37B 109(2) . . ?
O12B C36B H36C 109.9 . . ?
C37B C36B H36C 109.9 . . ?
O12B C36B H36D 109.9 . . ?
C37B C36B H36D 109.9 . . ?
H36C C36B H36D 108.3 . . ?
C38B C37B C36B 109(3) . . ?
C38B C37B H37C 109.8 . . ?
C36B C37B H37C 109.8 . . ?
C38B C37B H37D 109.8 . . ?
C36B C37B H37D 109.8 . . ?
H37C C37B H37D 108.2 . . ?
C39B C38B C37B 107(3) . . ?
C39B C38B H38C 110.4 . . ?
C37B C38B H38C 110.4 . . ?
C39B C38B H38D 110.4 . . ?
C37B C38B H38D 110.4 . . ?
H38C C38B H38D 108.6 . . ?
C38B C39B O12B 118(2) . . ?
C38B C39B H39C 107.9 . . ?
O12B C39B H39C 107.9 . . ?
C38B C39B H39D 107.9 . . ?
O12B C39B H39D 107.9 . . ?
H39C C39B H39D 107.2 . . ?

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
O7 H2 O8 0.72(6) 2.18(6) 2.896(5) 171(6) 4_575
O7B H2B O8 1.07 2 3.05(2) 164.5 4_575
O11 H1 O12 0.75(4) 2.01(4) 2.736(6) 164(4) 3_666
O11 H1 O12B 0.75(4) 2.03(4) 2.776(19) 174(4) 3_666


# END of CIF
_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_4
_database_code_depnum_ccdc_archive 'CCDC 2073764'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;

_audit_creation_date             2017-05-17T22:23:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'C56 H64 Cr2 Er2 Fe4 N4 O22, 2(C7 H8), 2(C4 H8 O)'
_chemical_formula_sum            'C78 H96 Cr2 Er2 Fe4 N4 O24'
_chemical_formula_weight         2135.5

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.9585(4)
_cell_length_b                   17.2006(5)
_cell_length_c                   15.6650(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.7280(10)
_cell_angle_gamma                90
_cell_volume                     3972.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      28.25

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2144

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_T_max  0.746

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_number            54182
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         30.046
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             11600
_reflns_number_gt                8876
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11600
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_restrained_S_all      0.923
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.302
_refine_diff_density_min         -0.69
_refine_diff_density_rms         0.116

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Er1 Er 0.54604(2) 0.60844(2) 0.50899(2) 0.01829(4) Uani 1 1 d . . . . .
Fe1 Fe 0.09269(8) 0.29994(7) 0.48830(7) 0.0239(2) Uani 0.55 1 d . . P A 1
O1 O 0.2400(4) 0.4895(3) 0.4891(4) 0.0208(11) Uani 0.55 1 d . . P A 1
O2 O 0.3205(6) 0.3844(5) 0.5470(6) 0.0260(16) Uani 0.55 1 d . . P A 1
C1 C 0.2479(5) 0.4217(4) 0.5269(6) 0.0191(15) Uani 0.55 1 d . . P A 1
C2 C 0.1632(4) 0.3909(3) 0.5492(4) 0.0197(11) Uani 0.55 1 d . . P A 1
C3 C 0.0738(4) 0.4159(4) 0.5108(5) 0.0257(12) Uani 0.55 1 d . . P A 1
H3A H 0.05913 0.455521 0.468549 0.031 Uiso 0.55 1 calc R U P A 1
C4 C 0.0105(4) 0.3690(4) 0.5489(5) 0.0290(13) Uani 0.55 1 d . . P A 1
H4A H -0.053795 0.372306 0.535788 0.035 Uiso 0.55 1 calc R U P A 1
C5 C 0.0608(5) 0.3174(4) 0.6089(5) 0.0334(14) Uani 0.55 1 d . . P A 1
H5A H 0.036003 0.280006 0.642934 0.04 Uiso 0.55 1 calc R U P A 1
C6 C 0.1547(4) 0.3307(4) 0.6097(4) 0.0243(11) Uani 0.55 1 d . . P A 1
H6A H 0.203321 0.30413 0.644556 0.029 Uiso 0.55 1 calc R U P A 1
C7 C 0.1663(4) 0.2557(4) 0.4000(5) 0.0286(14) Uani 0.55 1 d . . P A 1
H7A H 0.225536 0.271269 0.393104 0.034 Uiso 0.55 1 calc R U P A 1
C8 C 0.1443(6) 0.1970(4) 0.4558(6) 0.0383(18) Uani 0.55 1 d . . P A 1
H8A H 0.186558 0.166374 0.493794 0.046 Uiso 0.55 1 calc R U P A 1
C9 C 0.0496(6) 0.1915(4) 0.4458(6) 0.0387(18) Uani 0.55 1 d . . P A 1
H9A H 0.016577 0.156355 0.475367 0.046 Uiso 0.55 1 calc R U P A 1
C10 C 0.0125(5) 0.2464(5) 0.3850(5) 0.0359(16) Uani 0.55 1 d . . P A 1
H10A H -0.050357 0.255286 0.365732 0.043 Uiso 0.55 1 calc R U P A 1
C11 C 0.0845(5) 0.2867(4) 0.3567(5) 0.0340(15) Uani 0.55 1 d . . P A 1
H11A H 0.078459 0.327733 0.315446 0.041 Uiso 0.55 1 calc R U P A 1
Fe1B Fe 0.08045(9) 0.31209(8) 0.45174(9) 0.0222(3) Uani 0.45 1 d . . P A 2
O1B O 0.2376(6) 0.4968(5) 0.4646(4) 0.0194(19) Uiso 0.45 1 d . . P A 2
O2B O 0.3092(8) 0.3929(6) 0.5328(7) 0.0145(19) Uiso 0.45 1 d . . P A 2
C1B C 0.2399(7) 0.4333(7) 0.5054(6) 0.017(3) Uiso 0.45 1 d . . P A 2
C2B C 0.1469(6) 0.4026(5) 0.5184(5) 0.0192(19) Uiso 0.45 1 d . . P A 2
C3B C 0.0615(5) 0.4279(5) 0.4713(5) 0.0244(17) Uiso 0.45 1 d . . P A 2
H3BA H 0.052126 0.466617 0.427426 0.029 Uiso 0.45 1 calc R U P A 2
C4B C -0.0066(6) 0.3841(5) 0.5028(6) 0.0278(16) Uiso 0.45 1 d . . P A 2
H4BA H -0.070124 0.389063 0.484076 0.033 Uiso 0.45 1 calc R U P A 2
C5B C 0.0360(6) 0.3320(6) 0.5667(6) 0.0262(16) Uiso 0.45 1 d . . P A 2
H5BA H 0.005923 0.296181 0.598315 0.031 Uiso 0.45 1 calc R U P A 2
C6B C 0.1319(6) 0.3421(5) 0.5758(6) 0.0258(19) Uiso 0.45 1 d . . P A 2
H6BA H 0.17697 0.313701 0.613127 0.031 Uiso 0.45 1 calc R U P A 2
C7B C 0.1595(7) 0.2714(6) 0.3677(6) 0.032(2) Uiso 0.45 1 d . . P A 2
H7BA H 0.218046 0.290232 0.362505 0.039 Uiso 0.45 1 calc R U P A 2
C8B C 0.1414(8) 0.2111(7) 0.4238(7) 0.036(3) Uiso 0.45 1 d . . P A 2
H8BA H 0.184998 0.182262 0.462325 0.044 Uiso 0.45 1 calc R U P A 2
C9B C 0.0443(8) 0.2017(7) 0.4113(7) 0.036(3) Uiso 0.45 1 d . . P A 2
H9BA H 0.011988 0.165404 0.440212 0.044 Uiso 0.45 1 calc R U P A 2
C10B C 0.0058(7) 0.2566(6) 0.3479(6) 0.033(2) Uiso 0.45 1 d . . P A 2
H10B H -0.057082 0.263577 0.327049 0.04 Uiso 0.45 1 calc R U P A 2
C11B C 0.0771(6) 0.2992(6) 0.3209(6) 0.031(2) Uiso 0.45 1 d . . P A 2
H11B H 0.070453 0.339409 0.27874 0.037 Uiso 0.45 1 calc R U P A 2
Fe2 Fe 0.29168(3) 0.86050(3) 0.53214(3) 0.02996(11) Uani 1 1 d . . . . .
Cr1 Cr 0.33884(3) 0.54986(3) 0.43694(3) 0.02392(11) Uani 1 1 d . . . . .
O3 O 0.43763(14) 0.68017(12) 0.56514(14) 0.0268(5) Uani 1 1 d . . . . .
O4 O 0.30031(15) 0.64387(13) 0.49424(17) 0.0332(5) Uani 1 1 d . . . . .
O5 O 0.43517(16) 0.60746(12) 0.39411(14) 0.0283(5) Uani 1 1 d . . . . .
O6 O 0.36885(14) 0.45400(12) 0.38020(13) 0.0229(4) Uani 1 1 d . . . . .
O7 O 0.1121(4) 0.7149(3) 0.2583(4) 0.0426(13) Uani 0.55 1 d . . P A 1
H1 H 0.114567 0.735622 0.205969 0.051 Uiso 0.55 1 d R U P A 1
O7B O 0.1137(5) 0.7423(4) 0.2792(5) 0.0343(17) Uiso 0.45 1 d . . P A 2
H1B H 0.116026 0.754038 0.223651 0.041 Uiso 0.45 1 d R U P A 2
O8 O 0.61840(15) 0.71735(12) 0.59415(15) 0.0279(5) Uani 1 1 d . . . . .
O9 O 0.55765(16) 0.74301(13) 0.46173(16) 0.0326(5) Uani 1 1 d . . . . .
O10 O 0.6115(2) 0.83739(15) 0.5488(2) 0.0602(9) Uani 1 1 d . . . . .
O11 O 0.43132(13) 0.52028(11) 0.53572(13) 0.0197(4) Uani 1 1 d . . . . .
H2 H 0.414732 0.524828 0.588084 0.024 Uiso 1 1 d R U . . .
N1 N 0.2558(4) 0.5773(3) 0.3243(4) 0.0214(11) Uani 0.55 1 d . . P A 1
N1B N 0.2735(5) 0.5721(5) 0.3008(5) 0.0218(18) Uiso 0.45 1 d . . P A 2
N2 N 0.5957(2) 0.76816(16) 0.5348(2) 0.0354(7) Uani 1 1 d . . . . .
C12 C 0.3535(2) 0.68822(18) 0.5456(2) 0.0272(7) Uani 1 1 d . . . . .
C13 C 0.3104(2) 0.75286(18) 0.5850(2) 0.0259(6) Uani 1 1 d . . . . .
C14 C 0.3575(2) 0.80991(18) 0.6428(2) 0.0255(6) Uani 1 1 d . . . . .
H14A H 0.420944 0.811228 0.663675 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2929(2) 0.8637(2) 0.6631(2) 0.0306(7) Uani 1 1 d . . . . .
H15A H 0.305362 0.90772 0.699886 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2064(2) 0.8407(2) 0.6193(2) 0.0351(8) Uani 1 1 d . . . . .
H16A H 0.150761 0.866504 0.621981 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2166(2) 0.7727(2) 0.5706(2) 0.0346(8) Uani 1 1 d . . . . .
H17A H 0.169329 0.745363 0.534774 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3428(4) 0.8587(3) 0.4190(3) 0.0569(12) Uani 1 1 d . . . . .
H18A H 0.372906 0.81631 0.39714 0.068 Uiso 1 1 calc R U . . .
C19 C 0.3840(4) 0.9182(3) 0.4731(3) 0.0545(11) Uani 1 1 d . . . . .
H19A H 0.447077 0.922875 0.494682 0.065 Uiso 1 1 calc R U . . .
C20 C 0.3162(4) 0.9698(3) 0.4900(3) 0.0633(14) Uani 1 1 d . . . . .
H20A H 0.325715 1.015474 0.524395 0.076 Uiso 1 1 calc R U . . .
C21 C 0.2321(4) 0.9422(4) 0.4474(3) 0.0771(18) Uani 1 1 d . . . . .
H21A H 0.174599 0.965452 0.448223 0.093 Uiso 1 1 calc R U . . .
C22 C 0.2488(4) 0.8731(4) 0.4030(3) 0.0699(15) Uani 1 1 d . . . . .
H22A H 0.204239 0.842027 0.368369 0.084 Uiso 1 1 calc R U . . .
C23 C 0.4032(8) 0.6349(7) 0.3128(8) 0.032(2) Uani 0.55 1 d . . P A 1
H23A H 0.419405 0.5975 0.269782 0.038 Uiso 0.55 1 calc R U P A 1
H23B H 0.433753 0.684741 0.304619 0.038 Uiso 0.55 1 calc R U P A 1
C24 C 0.3027(4) 0.6474(4) 0.2954(4) 0.0285(12) Uani 0.55 1 d . . P A 1
H24A H 0.281969 0.656188 0.232744 0.034 Uiso 0.55 1 calc R U P A 1
H24B H 0.287183 0.693941 0.327087 0.034 Uiso 0.55 1 calc R U P A 1
C25 C 0.2892(4) 0.4368(3) 0.3168(4) 0.0268(12) Uani 0.55 1 d . . P A 1
H25A H 0.238539 0.420833 0.346234 0.032 Uiso 0.55 1 calc R U P A 1
H25B H 0.302176 0.393702 0.278815 0.032 Uiso 0.55 1 calc R U P A 1
C26 C 0.2636(6) 0.5091(5) 0.2637(5) 0.0274(16) Uani 0.55 1 d . . P A 1
H26A H 0.205024 0.501026 0.224665 0.033 Uiso 0.55 1 calc R U P A 1
H26B H 0.310411 0.52048 0.227618 0.033 Uiso 0.55 1 calc R U P A 1
C27 C 0.1010(4) 0.6332(4) 0.2553(4) 0.0327(14) Uani 0.55 1 d . . P A 1
H27A H 0.11797 0.612792 0.201199 0.039 Uiso 0.55 1 calc R U P A 1
H27B H 0.036522 0.620188 0.255353 0.039 Uiso 0.55 1 calc R U P A 1
C28 C 0.1606(4) 0.5950(4) 0.3339(4) 0.0294(13) Uani 0.55 1 d . . P A 1
H28A H 0.162 0.629701 0.384546 0.035 Uiso 0.55 1 calc R U P A 1
H28B H 0.131212 0.545848 0.347065 0.035 Uiso 0.55 1 calc R U P A 1
C29 C 0.5846(6) 0.9475(5) 0.2784(5) 0.0406(17) Uiso 0.55 1 d . . P B 1
C30 C 0.5845(7) 0.8895(5) 0.3118(6) 0.047(2) Uiso 0.55 1 d . . P B 1
H30A H 0.530587 0.872691 0.33074 0.057 Uiso 0.55 1 calc R U P B 1
C31 C 0.6716(5) 0.8347(5) 0.3284(5) 0.0472(17) Uiso 0.55 1 d . . P B 1
H31A H 0.688256 0.802394 0.377736 0.057 Uiso 0.55 1 calc R U P B 1
C32 C 0.7190(5) 0.8409(5) 0.2608(5) 0.0465(17) Uiso 0.55 1 d . . P B 1
H32A H 0.765049 0.804446 0.254428 0.056 Uiso 0.55 1 calc R U P B 1
C33 C 0.6987(6) 0.9009(5) 0.2024(6) 0.0425(19) Uiso 0.55 1 d . . P B 1
H33A H 0.732227 0.906429 0.156379 0.051 Uiso 0.55 1 calc R U P B 1
C34 C 0.6313(5) 0.9525(4) 0.2098(5) 0.0388(15) Uiso 0.55 1 d . . P B 1
H34A H 0.616316 0.991998 0.167451 0.047 Uiso 0.55 1 calc R U P B 1
C35 C 0.5131(6) 1.0056(5) 0.2922(6) 0.056(2) Uiso 0.55 1 d . . P B 1
H35A H 0.520758 1.053253 0.259823 0.084 Uiso 0.55 1 calc R U P B 1
H35B H 0.452871 0.983684 0.271653 0.084 Uiso 0.55 1 calc R U P B 1
H35C H 0.519215 1.017797 0.354014 0.084 Uiso 0.55 1 calc R U P B 1
C23B C 0.4144(10) 0.6518(7) 0.3141(10) 0.022(3) Uiso 0.45 1 d . . P A 2
H23C H 0.469816 0.659104 0.288358 0.026 Uiso 0.45 1 calc R U P A 2
H23D H 0.390199 0.703609 0.325721 0.026 Uiso 0.45 1 calc R U P A 2
C24B C 0.3431(5) 0.6055(4) 0.2519(5) 0.0263(14) Uiso 0.45 1 d . . P A 2
H24C H 0.312901 0.640156 0.205269 0.032 Uiso 0.45 1 calc R U P A 2
H24D H 0.373052 0.562996 0.224887 0.032 Uiso 0.45 1 calc R U P A 2
C25B C 0.3284(5) 0.4372(4) 0.2927(5) 0.0248(15) Uiso 0.45 1 d . . P A 2
H25C H 0.308745 0.38227 0.286928 0.03 Uiso 0.45 1 calc R U P A 2
H25D H 0.372176 0.446893 0.253 0.03 Uiso 0.45 1 calc R U P A 2
C26B C 0.2459(7) 0.4923(6) 0.2715(8) 0.023(3) Uiso 0.45 1 d . . P A 2
H26C H 0.223379 0.49231 0.208334 0.028 Uiso 0.45 1 calc R U P A 2
H26D H 0.196326 0.474049 0.301133 0.028 Uiso 0.45 1 calc R U P A 2
C27B C 0.1990(5) 0.7063(4) 0.3003(5) 0.0309(16) Uiso 0.45 1 d . . P A 2
H27C H 0.224959 0.716518 0.361646 0.037 Uiso 0.45 1 calc R U P A 2
H27D H 0.240981 0.727516 0.263587 0.037 Uiso 0.45 1 calc R U P A 2
C28B C 0.1871(5) 0.6193(4) 0.2852(5) 0.0295(15) Uiso 0.45 1 d . . P A 2
H28C H 0.146093 0.599311 0.323559 0.035 Uiso 0.45 1 calc R U P A 2
H28D H 0.156876 0.610829 0.224689 0.035 Uiso 0.45 1 calc R U P A 2
C29B C 0.5436(7) 0.9566(6) 0.2707(6) 0.044(2) Uiso 0.45 1 d . . P C 2
H29A H 0.489133 0.976204 0.286194 0.052 Uiso 0.45 1 calc R U P C 2
C30B C 0.6059(6) 0.8875(5) 0.3384(7) 0.034(2) Uiso 0.45 1 d . . P C 2
H30B H 0.610049 0.877107 0.398511 0.041 Uiso 0.45 1 calc R U P C 2
C31B C 0.6483(6) 0.8521(5) 0.2731(6) 0.0413(19) Uiso 0.45 1 d . . P C 2
C32B C 0.6729(9) 0.8816(7) 0.1969(8) 0.053(3) Uiso 0.45 1 d . . P C 2
H32B H 0.71824 0.855912 0.171564 0.063 Uiso 0.45 1 calc R U P C 2
C33B C 0.6329(6) 0.9458(5) 0.1595(6) 0.0379(18) Uiso 0.45 1 d . . P C 2
H33B H 0.648514 0.964955 0.107029 0.046 Uiso 0.45 1 calc R U P C 2
C34B C 0.5696(6) 0.9833(5) 0.1974(6) 0.0401(19) Uiso 0.45 1 d . . P C 2
H34B H 0.542888 1.029623 0.171637 0.048 Uiso 0.45 1 calc R U P C 2
C35B C 0.6901(9) 0.7780(8) 0.3140(8) 0.075(3) Uiso 0.45 1 d . . P C 2
H35D H 0.664828 0.766583 0.366455 0.112 Uiso 0.45 1 calc R U P C 2
H35E H 0.676591 0.734948 0.27292 0.112 Uiso 0.45 1 calc R U P C 2
H35F H 0.75596 0.784503 0.329266 0.112 Uiso 0.45 1 calc R U P C 2
O12 O 0.5982(4) 0.4458(3) 0.2976(4) 0.0379(14) Uiso 0.55 1 d . . P D 1
C36 C 0.5617(6) 0.3792(5) 0.2485(5) 0.0481(18) Uiso 0.55 1 d . . P D 1
H36A H 0.512956 0.354974 0.275036 0.058 Uiso 0.55 1 calc R U P D 1
H36B H 0.609639 0.340039 0.245892 0.058 Uiso 0.55 1 calc R U P D 1
C37 C 0.5216(8) 0.4113(6) 0.1525(6) 0.060(3) Uiso 0.55 1 d . . P D 1
H37A H 0.543304 0.37849 0.108215 0.072 Uiso 0.55 1 calc R U P D 1
H37B H 0.454529 0.40962 0.142499 0.072 Uiso 0.55 1 calc R U P D 1
C38 C 0.5519(7) 0.4886(6) 0.1465(6) 0.067(2) Uiso 0.55 1 d . . P D 1
H38A H 0.499444 0.523302 0.127663 0.08 Uiso 0.55 1 calc R U P D 1
H38B H 0.593055 0.491861 0.103415 0.08 Uiso 0.55 1 calc R U P D 1
C39 C 0.5990(7) 0.5124(6) 0.2306(6) 0.039(2) Uiso 0.55 1 d . . P D 1
H39A H 0.569346 0.559085 0.25005 0.047 Uiso 0.55 1 calc R U P D 1
H39B H 0.662454 0.526115 0.226571 0.047 Uiso 0.55 1 calc R U P D 1
O12B O 0.5742(5) 0.4604(4) 0.2888(4) 0.0317(15) Uiso 0.45 1 d . . P E 2
C36B C 0.5194(6) 0.4026(5) 0.2447(5) 0.0360(18) Uiso 0.45 1 d . . P E 2
H36C H 0.454713 0.417907 0.235554 0.043 Uiso 0.45 1 calc R U P E 2
H36D H 0.526928 0.352746 0.276569 0.043 Uiso 0.45 1 calc R U P E 2
C37B C 0.5559(8) 0.3964(6) 0.1543(7) 0.045(2) Uiso 0.45 1 d . . P E 2
H37C H 0.595166 0.350147 0.153207 0.054 Uiso 0.45 1 calc R U P E 2
H37D H 0.505011 0.393452 0.104989 0.054 Uiso 0.45 1 calc R U P E 2
C38B C 0.6079(8) 0.4685(7) 0.1513(7) 0.058(3) Uiso 0.45 1 d . . P E 2
H38C H 0.575111 0.504143 0.107111 0.069 Uiso 0.45 1 calc R U P E 2
H38D H 0.667894 0.456812 0.135629 0.069 Uiso 0.45 1 calc R U P E 2
C39B C 0.6200(9) 0.5069(8) 0.2417(9) 0.049(4) Uiso 0.45 1 d . . P E 2
H39C H 0.684938 0.509643 0.267874 0.059 Uiso 0.45 1 calc R U P E 2
H39D H 0.594416 0.560122 0.237799 0.059 Uiso 0.45 1 calc R U P E 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Er1 O5 2.232(2) . ?
Er1 O6 2.245(2) 3_666 ?
Er1 O2 2.316(10) 3_666 ?
Er1 O3 2.325(2) . ?
Er1 O11 2.364(2) 3_666 ?
Er1 O2B 2.367(13) 3_666 ?
Er1 O11 2.380(2) . ?
Er1 O8 2.444(2) . ?
Er1 O9 2.445(2) . ?
Er1 Cr1 3.2564(5) 3_666 ?
Er1 Cr1 3.2731(5) . ?
Er1 Er1 3.9703(3) 3_666 ?
Fe1 C8 2.031(7) . ?
Fe1 C2 2.033(6) . ?
Fe1 C6 2.040(7) . ?
Fe1 C5 2.047(7) . ?
Fe1 C9 2.048(7) . ?
Fe1 C3 2.053(6) . ?
Fe1 C7 2.054(7) . ?
Fe1 C4 2.054(6) . ?
Fe1 C11 2.058(8) . ?
Fe1 C10 2.062(7) . ?
O1 C1 1.304(9) . ?
O1 Cr1 2.084(6) . ?
O2 C1 1.254(12) . ?
C1 C2 1.468(9) . ?
C2 C6 1.423(9) . ?
C2 C3 1.436(9) . ?
C3 C4 1.448(9) . ?
C3 H3A 0.95 . ?
C4 C5 1.414(10) . ?
C4 H4A 0.95 . ?
C5 C6 1.421(9) . ?
C5 H5A 0.95 . ?
C6 H6A 0.95 . ?
C7 C11 1.401(10) . ?
C7 C8 1.410(11) . ?
C7 H7A 0.95 . ?
C8 C9 1.402(12) . ?
C8 H8A 0.95 . ?
C9 C10 1.388(13) . ?
C9 H9A 0.95 . ?
C10 C11 1.414(10) . ?
C10 H10A 0.95 . ?
C11 H11A 0.95 . ?
Fe1B C6B 2.032(9) . ?
Fe1B C7B 2.036(11) . ?
Fe1B C2B 2.037(8) . ?
Fe1B C3B 2.043(8) . ?
Fe1B C8B 2.044(12) . ?
Fe1B C9B 2.045(12) . ?
Fe1B C10B 2.047(10) . ?
Fe1B C5B 2.051(9) . ?
Fe1B C11B 2.053(9) . ?
Fe1B C4B 2.055(8) . ?
O1B C1B 1.263(12) . ?
O1B Cr1 1.879(8) . ?
O2B C1B 1.262(14) . ?
C1B C2B 1.534(14) . ?
C2B C6B 1.418(11) . ?
C2B C3B 1.431(11) . ?
C3B C4B 1.421(11) . ?
C3B H3BA 0.95 . ?
C4B C5B 1.413(12) . ?
C4B H4BA 0.95 . ?
C5B C6B 1.427(11) . ?
C5B H5BA 0.95 . ?
C6B H6BA 0.95 . ?
C7B C11B 1.407(13) . ?
C7B C8B 1.415(13) . ?
C7B H7BA 0.95 . ?
C8B C9B 1.442(16) . ?
C8B H8BA 0.95 . ?
C9B C10B 1.421(13) . ?
C9B H9BA 0.95 . ?
C10B C11B 1.415(14) . ?
C10B H10B 0.95 . ?
C11B H11B 0.95 . ?
Fe2 C22 2.028(5) . ?
Fe2 C13 2.029(3) . ?
Fe2 C21 2.032(4) . ?
Fe2 C17 2.033(4) . ?
Fe2 C14 2.039(3) . ?
Fe2 C19 2.044(4) . ?
Fe2 C20 2.046(4) . ?
Fe2 C18 2.046(4) . ?
Fe2 C16 2.048(4) . ?
Fe2 C15 2.050(3) . ?
Cr1 O5 1.958(2) . ?
Cr1 O11 1.961(2) . ?
Cr1 O6 1.961(2) . ?
Cr1 O4 1.982(2) . ?
Cr1 N1 2.035(5) . ?
Cr1 N1B 2.223(8) . ?
Cr1 Cr1 5.1838(9) 3_666 ?
O3 C12 1.252(4) . ?
O4 C12 1.283(4) . ?
O5 C23 1.367(11) . ?
O5 C23B 1.455(15) . ?
O6 C25B 1.431(7) . ?
O6 C25 1.447(6) . ?
O7 C27 1.414(9) . ?
O7 H1 0.8999 . ?
O7B C27B 1.406(10) . ?
O7B H1B 0.9 . ?
O8 N2 1.280(4) . ?
O9 N2 1.265(4) . ?
O10 N2 1.227(4) . ?
O11 H2 0.8996 . ?
N1 C28 1.489(8) . ?
N1 C24 1.501(8) . ?
N1 C26 1.526(10) . ?
N1B C26B 1.484(13) . ?
N1B C24B 1.507(10) . ?
N1B C28B 1.510(11) . ?
C12 C13 1.472(4) . ?
C13 C17 1.425(4) . ?
C13 C14 1.436(4) . ?
C14 C15 1.413(4) . ?
C14 H14A 0.95 . ?
C15 C16 1.415(5) . ?
C15 H15A 0.95 . ?
C16 C17 1.418(5) . ?
C16 H16A 0.95 . ?
C17 H17A 0.95 . ?
C18 C19 1.404(7) . ?
C18 C22 1.408(7) . ?
C18 H18A 0.95 . ?
C19 C20 1.406(7) . ?
C19 H19A 0.95 . ?
C20 C21 1.403(8) . ?
C20 H20A 0.95 . ?
C21 C22 1.421(8) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.499(13) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.510(10) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.541(8) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C30 1.127(11) . ?
C29 C34 1.380(10) . ?
C29 C35 1.505(11) . ?
C30 C31 1.594(12) . ?
C30 H30A 0.95 . ?
C31 C32 1.375(11) . ?
C31 H31A 0.95 . ?
C32 C33 1.378(11) . ?
C32 H32A 0.95 . ?
C33 C34 1.362(11) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C23B C24B 1.540(15) . ?
C23B H23C 0.99 . ?
C23B H23D 0.99 . ?
C24B H24C 0.99 . ?
C24B H24D 0.99 . ?
C25B C26B 1.547(14) . ?
C25B H25C 0.99 . ?
C25B H25D 0.99 . ?
C26B H26C 0.99 . ?
C26B H26D 0.99 . ?
C27B C28B 1.521(10) . ?
C27B H27C 0.99 . ?
C27B H27D 0.99 . ?
C28B H28C 0.99 . ?
C28B H28D 0.99 . ?
C29B C34B 1.354(12) . ?
C29B C30B 1.752(14) . ?
C29B H29A 0.95 . ?
C30B C31B 1.428(13) . ?
C30B H30B 0.95 . ?
C31B C32B 1.403(15) . ?
C31B C35B 1.513(15) . ?
C32B C33B 1.345(14) . ?
C32B H32B 0.95 . ?
C33B C34B 1.362(12) . ?
C33B H33B 0.95 . ?
C34B H34B 0.95 . ?
C35B H35D 0.98 . ?
C35B H35E 0.98 . ?
C35B H35F 0.98 . ?
O12 C36 1.436(10) . ?
O12 C39 1.555(11) . ?
C36 C37 1.618(12) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.413(14) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.444(13) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
O12B C39B 1.351(15) . ?
O12B C36B 1.393(10) . ?
C36B C37B 1.605(13) . ?
C36B H36C 0.99 . ?
C36B H36D 0.99 . ?
C37B C38B 1.469(14) . ?
C37B H37C 0.99 . ?
C37B H37D 0.99 . ?
C38B C39B 1.545(17) . ?
C38B H38C 0.99 . ?
C38B H38D 0.99 . ?
C39B H39C 0.99 . ?
C39B H39D 0.99 . ?

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
O5 Er1 O6 150.09(7) . 3_666 ?
O5 Er1 O2 105.4(2) . 3_666 ?
O6 Er1 O2 84.6(2) 3_666 3_666 ?
O5 Er1 O3 80.70(8) . . ?
O6 Er1 O3 107.58(8) 3_666 . ?
O2 Er1 O3 144.7(2) 3_666 . ?
O5 Er1 O11 83.00(7) . 3_666 ?
O6 Er1 O11 71.94(7) 3_666 3_666 ?
O2 Er1 O11 76.2(2) 3_666 3_666 ?
O3 Er1 O11 138.85(7) . 3_666 ?
O5 Er1 O2B 111.5(2) . 3_666 ?
O6 Er1 O2B 77.5(2) 3_666 3_666 ?
O2 Er1 O2B 7.1(4) 3_666 3_666 ?
O3 Er1 O2B 147.1(3) . 3_666 ?
O11 Er1 O2B 74.1(3) 3_666 3_666 ?
O5 Er1 O11 71.18(7) . . ?
O6 Er1 O11 83.72(7) 3_666 . ?
O2 Er1 O11 142.5(2) 3_666 . ?
O3 Er1 O11 72.65(7) . . ?
O11 Er1 O11 66.36(8) 3_666 . ?
O2B Er1 O11 139.8(3) 3_666 . ?
O5 Er1 O8 130.26(7) . . ?
O6 Er1 O8 78.68(7) 3_666 . ?
O2 Er1 O8 80.5(2) 3_666 . ?
O3 Er1 O8 70.11(7) . . ?
O11 Er1 O8 143.83(7) 3_666 . ?
O2B Er1 O8 79.4(3) 3_666 . ?
O11 Er1 O8 131.18(7) . . ?
O5 Er1 O9 81.04(8) . . ?
O6 Er1 O9 128.82(7) 3_666 . ?
O2 Er1 O9 74.1(2) 3_666 . ?
O3 Er1 O9 72.67(8) . . ?
O11 Er1 O9 140.88(8) 3_666 . ?
O2B Er1 O9 79.1(3) 3_666 . ?
O11 Er1 O9 138.31(7) . . ?
O8 Er1 O9 52.56(8) . . ?
O5 Er1 Cr1 119.45(6) . 3_666 ?
O6 Er1 Cr1 36.20(5) 3_666 3_666 ?
O2 Er1 Cr1 72.0(2) 3_666 3_666 ?
O3 Er1 Cr1 135.82(6) . 3_666 ?
O11 Er1 Cr1 36.67(5) 3_666 3_666 ?
O11 Er1 Cr1 77.69(5) . 3_666 ?
O8 Er1 Cr1 109.45(5) . 3_666 ?
O9 Er1 Cr1 143.98(6) . 3_666 ?
O5 Er1 Cr1 35.73(6) . . ?
O6 Er1 Cr1 119.97(5) 3_666 . ?
O2 Er1 Cr1 135.4(2) 3_666 . ?
O3 Er1 Cr1 67.27(5) . . ?
O11 Er1 Cr1 77.54(5) 3_666 . ?
O2B Er1 Cr1 139.4(3) 3_666 . ?
O11 Er1 Cr1 36.44(5) . . ?
O8 Er1 Cr1 136.93(5) . . ?
O9 Er1 Cr1 107.37(6) . . ?
Cr1 Er1 Cr1 105.104(11) 3_666 . ?
O5 Er1 Er1 74.57(5) . 3_666 ?
O6 Er1 Er1 75.52(5) 3_666 3_666 ?
O2 Er1 Er1 109.5(2) 3_666 3_666 ?
O3 Er1 Er1 105.64(5) . 3_666 ?
O11 Er1 Er1 33.30(5) 3_666 3_666 ?
O11 Er1 Er1 33.05(5) . 3_666 ?
O8 Er1 Er1 151.08(5) . 3_666 ?
O9 Er1 Er1 155.44(5) . 3_666 ?
Cr1 Er1 Er1 52.743(9) 3_666 3_666 ?
Cr1 Er1 Er1 52.360(9) . 3_666 ?
C8 Fe1 C2 126.8(3) . . ?
C8 Fe1 C6 109.1(3) . . ?
C2 Fe1 C6 40.9(3) . . ?
C8 Fe1 C5 121.1(3) . . ?
C2 Fe1 C5 68.7(3) . . ?
C6 Fe1 C5 40.7(2) . . ?
C8 Fe1 C9 40.2(3) . . ?
C2 Fe1 C9 164.5(3) . . ?
C6 Fe1 C9 127.5(3) . . ?
C5 Fe1 C9 108.9(3) . . ?
C8 Fe1 C3 163.6(3) . . ?
C2 Fe1 C3 41.2(2) . . ?
C6 Fe1 C3 69.0(3) . . ?
C5 Fe1 C3 68.8(3) . . ?
C9 Fe1 C3 153.6(3) . . ?
C8 Fe1 C7 40.4(3) . . ?
C2 Fe1 C7 107.9(3) . . ?
C6 Fe1 C7 120.9(3) . . ?
C5 Fe1 C7 155.6(3) . . ?
C9 Fe1 C7 67.5(3) . . ?
C3 Fe1 C7 125.5(3) . . ?
C8 Fe1 C4 154.5(3) . . ?
C2 Fe1 C4 69.0(2) . . ?
C6 Fe1 C4 68.5(3) . . ?
C5 Fe1 C4 40.3(3) . . ?
C9 Fe1 C4 119.8(3) . . ?
C3 Fe1 C4 41.3(3) . . ?
C7 Fe1 C4 163.0(3) . . ?
C8 Fe1 C11 67.3(3) . . ?
C2 Fe1 C11 119.6(3) . . ?
C6 Fe1 C11 154.6(3) . . ?
C5 Fe1 C11 163.2(3) . . ?
C9 Fe1 C11 67.1(3) . . ?
C3 Fe1 C11 107.0(3) . . ?
C7 Fe1 C11 39.8(3) . . ?
C4 Fe1 C11 126.0(3) . . ?
C8 Fe1 C10 67.0(3) . . ?
C2 Fe1 C10 154.1(3) . . ?
C6 Fe1 C10 163.8(3) . . ?
C5 Fe1 C10 126.5(3) . . ?
C9 Fe1 C10 39.5(3) . . ?
C3 Fe1 C10 119.4(3) . . ?
C7 Fe1 C10 67.2(3) . . ?
C4 Fe1 C10 107.9(3) . . ?
C11 Fe1 C10 40.2(3) . . ?
C1 O1 Cr1 127.4(5) . . ?
C1 O2 Er1 130.0(7) . 3_666 ?
O2 C1 O1 125.4(8) . . ?
O2 C1 C2 120.0(7) . . ?
O1 C1 C2 114.5(7) . . ?
C6 C2 C3 108.3(5) . . ?
C6 C2 C1 126.8(6) . . ?
C3 C2 C1 124.9(7) . . ?
C6 C2 Fe1 69.8(4) . . ?
C3 C2 Fe1 70.2(3) . . ?
C1 C2 Fe1 124.5(5) . . ?
C2 C3 C4 106.8(6) . . ?
C2 C3 Fe1 68.7(3) . . ?
C4 C3 Fe1 69.4(4) . . ?
C2 C3 H3A 126.6 . . ?
C4 C3 H3A 126.6 . . ?
Fe1 C3 H3A 126.9 . . ?
C5 C4 C3 108.1(6) . . ?
C5 C4 Fe1 69.6(4) . . ?
C3 C4 Fe1 69.3(3) . . ?
C5 C4 H4A 125.9 . . ?
C3 C4 H4A 125.9 . . ?
Fe1 C4 H4A 126.8 . . ?
C4 C5 C6 108.6(6) . . ?
C4 C5 Fe1 70.1(4) . . ?
C6 C5 Fe1 69.4(4) . . ?
C4 C5 H5A 125.7 . . ?
C6 C5 H5A 125.7 . . ?
Fe1 C5 H5A 126.4 . . ?
C5 C6 C2 108.1(6) . . ?
C5 C6 Fe1 69.9(4) . . ?
C2 C6 Fe1 69.3(4) . . ?
C5 C6 H6A 125.9 . . ?
C2 C6 H6A 125.9 . . ?
Fe1 C6 H6A 126.5 . . ?
C11 C7 C8 107.4(7) . . ?
C11 C7 Fe1 70.2(4) . . ?
C8 C7 Fe1 68.9(4) . . ?
C11 C7 H7A 126.3 . . ?
C8 C7 H7A 126.3 . . ?
Fe1 C7 H7A 126.1 . . ?
C9 C8 C7 108.3(8) . . ?
C9 C8 Fe1 70.5(4) . . ?
C7 C8 Fe1 70.7(4) . . ?
C9 C8 H8A 125.8 . . ?
C7 C8 H8A 125.8 . . ?
Fe1 C8 H8A 124.6 . . ?
C10 C9 C8 108.1(7) . . ?
C10 C9 Fe1 70.8(4) . . ?
C8 C9 Fe1 69.3(4) . . ?
C10 C9 H9A 125.9 . . ?
C8 C9 H9A 125.9 . . ?
Fe1 C9 H9A 125.6 . . ?
C9 C10 C11 108.1(7) . . ?
C9 C10 Fe1 69.7(4) . . ?
C11 C10 Fe1 69.8(4) . . ?
C9 C10 H10A 125.9 . . ?
C11 C10 H10A 125.9 . . ?
Fe1 C10 H10A 126.2 . . ?
C7 C11 C10 108.0(7) . . ?
C7 C11 Fe1 69.9(4) . . ?
C10 C11 Fe1 70.1(4) . . ?
C7 C11 H11A 126 . . ?
C10 C11 H11A 126 . . ?
Fe1 C11 H11A 125.6 . . ?
C6B Fe1B C7B 122.5(4) . . ?
C6B Fe1B C2B 40.8(3) . . ?
C7B Fe1B C2B 107.9(4) . . ?
C6B Fe1B C3B 69.4(3) . . ?
C7B Fe1B C3B 122.9(4) . . ?
C2B Fe1B C3B 41.1(3) . . ?
C6B Fe1B C8B 108.1(4) . . ?
C7B Fe1B C8B 40.6(4) . . ?
C2B Fe1B C8B 124.2(4) . . ?
C3B Fe1B C8B 160.0(4) . . ?
C6B Fe1B C9B 124.7(4) . . ?
C7B Fe1B C9B 68.5(4) . . ?
C2B Fe1B C9B 161.5(4) . . ?
C3B Fe1B C9B 156.3(4) . . ?
C8B Fe1B C9B 41.3(5) . . ?
C6B Fe1B C10B 161.1(4) . . ?
C7B Fe1B C10B 67.9(4) . . ?
C2B Fe1B C10B 156.5(4) . . ?
C3B Fe1B C10B 120.2(4) . . ?
C8B Fe1B C10B 68.7(4) . . ?
C9B Fe1B C10B 40.6(4) . . ?
C6B Fe1B C5B 40.9(3) . . ?
C7B Fe1B C5B 159.2(4) . . ?
C2B Fe1B C5B 68.0(3) . . ?
C3B Fe1B C5B 68.4(4) . . ?
C8B Fe1B C5B 123.5(4) . . ?
C9B Fe1B C5B 108.6(4) . . ?
C10B Fe1B C5B 124.2(4) . . ?
C6B Fe1B C11B 157.4(4) . . ?
C7B Fe1B C11B 40.3(4) . . ?
C2B Fe1B C11B 121.4(4) . . ?
C3B Fe1B C11B 105.9(4) . . ?
C8B Fe1B C11B 68.3(4) . . ?
C9B Fe1B C11B 68.3(4) . . ?
C10B Fe1B C11B 40.4(4) . . ?
C5B Fe1B C11B 159.6(4) . . ?
C6B Fe1B C4B 68.7(3) . . ?
C7B Fe1B C4B 159.1(4) . . ?
C2B Fe1B C4B 68.1(3) . . ?
C3B Fe1B C4B 40.6(3) . . ?
C8B Fe1B C4B 158.6(4) . . ?
C9B Fe1B C4B 121.9(4) . . ?
C10B Fe1B C4B 107.1(4) . . ?
C5B Fe1B C4B 40.3(3) . . ?
C11B Fe1B C4B 122.9(4) . . ?
C1B O1B Cr1 125.6(8) . . ?
O2B C1B O1B 126.9(11) . . ?
O2B C1B C2B 118.4(10) . . ?
O1B C1B C2B 114.7(9) . . ?
C6B C2B C3B 109.1(7) . . ?
C6B C2B C1B 125.6(8) . . ?
C3B C2B C1B 125.3(7) . . ?
C6B C2B Fe1B 69.4(5) . . ?
C3B C2B Fe1B 69.7(5) . . ?
C1B C2B Fe1B 124.8(6) . . ?
C4B C3B C2B 106.8(7) . . ?
C4B C3B Fe1B 70.2(5) . . ?
C2B C3B Fe1B 69.2(5) . . ?
C4B C3B H3BA 126.6 . . ?
C2B C3B H3BA 126.6 . . ?
Fe1B C3B H3BA 125.6 . . ?
C5B C4B C3B 108.6(7) . . ?
C5B C4B Fe1B 69.7(5) . . ?
C3B C4B Fe1B 69.3(5) . . ?
C5B C4B H4BA 125.7 . . ?
C3B C4B H4BA 125.7 . . ?
Fe1B C4B H4BA 126.9 . . ?
C4B C5B C6B 108.6(8) . . ?
C4B C5B Fe1B 70.0(5) . . ?
C6B C5B Fe1B 68.8(5) . . ?
C4B C5B H5BA 125.7 . . ?
C6B C5B H5BA 125.7 . . ?
Fe1B C5B H5BA 127 . . ?
C2B C6B C5B 106.9(8) . . ?
C2B C6B Fe1B 69.8(5) . . ?
C5B C6B Fe1B 70.3(5) . . ?
C2B C6B H6BA 126.6 . . ?
C5B C6B H6BA 126.6 . . ?
Fe1B C6B H6BA 125 . . ?
C11B C7B C8B 109.3(9) . . ?
C11B C7B Fe1B 70.5(6) . . ?
C8B C7B Fe1B 70.0(6) . . ?
C11B C7B H7BA 125.4 . . ?
C8B C7B H7BA 125.4 . . ?
Fe1B C7B H7BA 125.7 . . ?
C7B C8B C9B 107.0(10) . . ?
C7B C8B Fe1B 69.4(7) . . ?
C9B C8B Fe1B 69.4(7) . . ?
C7B C8B H8BA 126.5 . . ?
C9B C8B H8BA 126.5 . . ?
Fe1B C8B H8BA 126.2 . . ?
C10B C9B C8B 107.5(10) . . ?
C10B C9B Fe1B 69.7(6) . . ?
C8B C9B Fe1B 69.3(7) . . ?
C10B C9B H9BA 126.3 . . ?
C8B C9B H9BA 126.3 . . ?
Fe1B C9B H9BA 126.3 . . ?
C11B C10B C9B 108.4(9) . . ?
C11B C10B Fe1B 70.0(6) . . ?
C9B C10B Fe1B 69.6(6) . . ?
C11B C10B H10B 125.8 . . ?
C9B C10B H10B 125.8 . . ?
Fe1B C10B H10B 126.1 . . ?
C7B C11B C10B 107.9(9) . . ?
C7B C11B Fe1B 69.2(6) . . ?
C10B C11B Fe1B 69.6(6) . . ?
C7B C11B H11B 126.1 . . ?
C10B C11B H11B 126.1 . . ?
Fe1B C11B H11B 126.7 . . ?
C22 Fe2 C13 120.2(2) . . ?
C22 Fe2 C21 41.0(2) . . ?
C13 Fe2 C21 155.9(2) . . ?
C22 Fe2 C17 106.1(2) . . ?
C13 Fe2 C17 41.09(12) . . ?
C21 Fe2 C17 120.2(2) . . ?
C22 Fe2 C14 156.91(19) . . ?
C13 Fe2 C14 41.36(12) . . ?
C21 Fe2 C14 161.1(2) . . ?
C17 Fe2 C14 69.07(13) . . ?
C22 Fe2 C19 67.7(2) . . ?
C13 Fe2 C19 124.79(17) . . ?
C21 Fe2 C19 67.9(2) . . ?
C17 Fe2 C19 160.73(17) . . ?
C14 Fe2 C19 109.00(17) . . ?
C22 Fe2 C20 67.9(2) . . ?
C13 Fe2 C20 161.89(19) . . ?
C21 Fe2 C20 40.3(2) . . ?
C17 Fe2 C20 156.37(18) . . ?
C14 Fe2 C20 125.41(19) . . ?
C19 Fe2 C20 40.21(19) . . ?
C22 Fe2 C18 40.4(2) . . ?
C13 Fe2 C18 107.07(17) . . ?
C21 Fe2 C18 68.4(2) . . ?
C17 Fe2 C18 123.47(18) . . ?
C14 Fe2 C18 122.17(17) . . ?
C19 Fe2 C18 40.15(19) . . ?
C20 Fe2 C18 67.7(2) . . ?
C22 Fe2 C16 123.7(2) . . ?
C13 Fe2 C16 68.59(13) . . ?
C21 Fe2 C16 107.2(2) . . ?
C17 Fe2 C16 40.67(13) . . ?
C14 Fe2 C16 68.18(14) . . ?
C19 Fe2 C16 157.91(17) . . ?
C20 Fe2 C16 122.24(17) . . ?
C18 Fe2 C16 160.21(18) . . ?
C22 Fe2 C15 160.67(19) . . ?
C13 Fe2 C15 68.81(13) . . ?
C21 Fe2 C15 124.30(19) . . ?
C17 Fe2 C15 68.61(14) . . ?
C14 Fe2 C15 40.44(13) . . ?
C19 Fe2 C15 123.18(17) . . ?
C20 Fe2 C15 109.05(18) . . ?
C18 Fe2 C15 157.87(18) . . ?
C16 Fe2 C15 40.41(14) . . ?
O1B Cr1 O5 172.9(2) . . ?
O1B Cr1 O11 100.4(2) . . ?
O5 Cr1 O11 86.55(9) . . ?
O1B Cr1 O6 87.2(3) . . ?
O5 Cr1 O6 91.84(9) . . ?
O11 Cr1 O6 87.39(8) . . ?
O1B Cr1 O4 89.1(3) . . ?
O5 Cr1 O4 91.69(10) . . ?
O11 Cr1 O4 94.28(9) . . ?
O6 Cr1 O4 176.18(9) . . ?
O5 Cr1 N1 87.82(18) . . ?
O11 Cr1 N1 172.22(19) . . ?
O6 Cr1 N1 87.43(18) . . ?
O4 Cr1 N1 91.24(18) . . ?
O5 Cr1 O1 176.99(18) . . ?
O11 Cr1 O1 90.79(17) . . ?
O6 Cr1 O1 89.46(17) . . ?
O4 Cr1 O1 87.09(17) . . ?
N1 Cr1 O1 95.0(2) . . ?
O1B Cr1 N1B 93.6(3) . . ?
O5 Cr1 N1B 79.3(2) . . ?
O11 Cr1 N1B 159.9(2) . . ?
O6 Cr1 N1B 78.9(2) . . ?
O4 Cr1 N1B 100.3(2) . . ?
O5 Cr1 Er1 97.17(7) . 3_666 ?
O11 Cr1 Er1 46.06(6) . 3_666 ?
O6 Cr1 Er1 42.55(6) . 3_666 ?
O4 Cr1 Er1 138.24(8) . 3_666 ?
N1 Cr1 Er1 129.67(16) . 3_666 ?
O1 Cr1 Er1 81.96(15) . 3_666 ?
O1B Cr1 Er1 145.4(2) . . ?
O5 Cr1 Er1 41.73(6) . . ?
O11 Cr1 Er1 46.13(6) . . ?
O6 Cr1 Er1 98.00(6) . . ?
O4 Cr1 Er1 85.61(6) . . ?
N1 Cr1 Er1 129.14(16) . . ?
O1 Cr1 Er1 135.36(16) . . ?
N1B Cr1 Er1 121.0(2) . . ?
Er1 Cr1 Er1 74.896(11) 3_666 . ?
O5 Cr1 Cr1 66.87(6) . 3_666 ?
O11 Cr1 Cr1 29.14(6) . 3_666 ?
O6 Cr1 Cr1 67.98(6) . 3_666 ?
O4 Cr1 Cr1 114.85(7) . 3_666 ?
N1 Cr1 Cr1 143.09(17) . 3_666 ?
O1 Cr1 Cr1 111.19(16) . 3_666 ?
Er1 Cr1 Cr1 37.560(7) 3_666 3_666 ?
Er1 Cr1 Cr1 37.336(7) . 3_666 ?
C12 O3 Er1 134.7(2) . . ?
C12 O4 Cr1 124.9(2) . . ?
C23 O5 Cr1 109.4(5) . . ?
C23B O5 Cr1 119.8(6) . . ?
C23 O5 Er1 147.6(5) . . ?
C23B O5 Er1 135.4(5) . . ?
Cr1 O5 Er1 102.54(9) . . ?
C25B O6 Cr1 120.8(3) . . ?
C25 O6 Cr1 105.0(3) . . ?
C25 O6 Er1 136.6(3) . 3_666 ?
Cr1 O6 Er1 101.26(8) . 3_666 ?
C27 O7 H1 112.8 . . ?
C27B O7B H1B 98.2 . . ?
N2 O8 Er1 95.04(17) . . ?
N2 O9 Er1 95.39(18) . . ?
Cr1 O11 Er1 97.27(8) . 3_666 ?
Cr1 O11 Er1 97.43(8) . . ?
Er1 O11 Er1 113.65(8) 3_666 . ?
Cr1 O11 H2 115.5 . . ?
Er1 O11 H2 115.3 3_666 . ?
Er1 O11 H2 115 . . ?
C28 N1 C24 111.8(5) . . ?
C28 N1 C26 113.3(5) . . ?
C24 N1 C26 109.9(6) . . ?
C28 N1 Cr1 114.4(4) . . ?
C24 N1 Cr1 101.5(3) . . ?
C26 N1 Cr1 105.1(4) . . ?
C26B N1B C24B 112.0(7) . . ?
C26B N1B C28B 105.2(7) . . ?
C24B N1B C28B 111.0(6) . . ?
C26B N1B Cr1 101.1(6) . . ?
C24B N1B Cr1 108.9(5) . . ?
C28B N1B Cr1 118.3(5) . . ?
O10 N2 O9 122.5(3) . . ?
O10 N2 O8 120.9(3) . . ?
O9 N2 O8 116.6(3) . . ?
O3 C12 O4 125.4(3) . . ?
O3 C12 C13 118.3(3) . . ?
O4 C12 C13 116.3(3) . . ?
C17 C13 C14 107.5(3) . . ?
C17 C13 C12 127.1(3) . . ?
C14 C13 C12 125.3(3) . . ?
C17 C13 Fe2 69.6(2) . . ?
C14 C13 Fe2 69.70(18) . . ?
C12 C13 Fe2 123.9(2) . . ?
C15 C14 C13 108.0(3) . . ?
C15 C14 Fe2 70.21(19) . . ?
C13 C14 Fe2 68.95(18) . . ?
C15 C14 H14A 126 . . ?
C13 C14 H14A 126 . . ?
Fe2 C14 H14A 126.4 . . ?
C14 C15 C16 108.2(3) . . ?
C14 C15 Fe2 69.35(19) . . ?
C16 C15 Fe2 69.7(2) . . ?
C14 C15 H15A 125.9 . . ?
C16 C15 H15A 125.9 . . ?
Fe2 C15 H15A 126.6 . . ?
C15 C16 C17 108.6(3) . . ?
C15 C16 Fe2 69.9(2) . . ?
C17 C16 Fe2 69.1(2) . . ?
C15 C16 H16A 125.7 . . ?
C17 C16 H16A 125.7 . . ?
Fe2 C16 H16A 126.9 . . ?
C16 C17 C13 107.8(3) . . ?
C16 C17 Fe2 70.3(2) . . ?
C13 C17 Fe2 69.30(19) . . ?
C16 C17 H17A 126.1 . . ?
C13 C17 H17A 126.1 . . ?
Fe2 C17 H17A 125.9 . . ?
C19 C18 C22 107.6(5) . . ?
C19 C18 Fe2 69.9(2) . . ?
C22 C18 Fe2 69.1(3) . . ?
C19 C18 H18A 126.2 . . ?
C22 C18 H18A 126.2 . . ?
Fe2 C18 H18A 126.4 . . ?
C18 C19 C20 108.5(5) . . ?
C18 C19 Fe2 70.0(3) . . ?
C20 C19 Fe2 69.9(3) . . ?
C18 C19 H19A 125.8 . . ?
C20 C19 H19A 125.8 . . ?
Fe2 C19 H19A 125.9 . . ?
C21 C20 C19 108.4(5) . . ?
C21 C20 Fe2 69.4(3) . . ?
C19 C20 Fe2 69.9(3) . . ?
C21 C20 H20A 125.8 . . ?
C19 C20 H20A 125.8 . . ?
Fe2 C20 H20A 126.5 . . ?
C20 C21 C22 107.3(5) . . ?
C20 C21 Fe2 70.4(3) . . ?
C22 C21 Fe2 69.4(3) . . ?
C20 C21 H21A 126.4 . . ?
C22 C21 H21A 126.4 . . ?
Fe2 C21 H21A 125.5 . . ?
C18 C22 C21 108.3(5) . . ?
C18 C22 Fe2 70.5(3) . . ?
C21 C22 Fe2 69.7(3) . . ?
C18 C22 H22A 125.9 . . ?
C21 C22 H22A 125.9 . . ?
Fe2 C22 H22A 125.6 . . ?
O5 C23 C24 113.6(8) . . ?
O5 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
O5 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 N1 109.6(6) . . ?
C23 C24 H24A 109.7 . . ?
N1 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
N1 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
O6 C25 C26 108.2(5) . . ?
O6 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
O6 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C25 C26 N1 109.2(5) . . ?
C25 C26 H26A 109.8 . . ?
N1 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
N1 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
O7 C27 C28 110.4(5) . . ?
O7 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
O7 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
N1 C28 C27 116.1(5) . . ?
N1 C28 H28A 108.3 . . ?
C27 C28 H28A 108.3 . . ?
N1 C28 H28B 108.3 . . ?
C27 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C30 C29 C34 117.2(9) . . ?
C30 C29 C35 117.7(9) . . ?
C34 C29 C35 122.4(7) . . ?
C29 C30 C31 122.3(9) . . ?
C29 C30 H30A 118.8 . . ?
C31 C30 H30A 118.8 . . ?
C32 C31 C30 110.0(7) . . ?
C32 C31 H31A 125 . . ?
C30 C31 H31A 125 . . ?
C31 C32 C33 119.1(8) . . ?
C31 C32 H32A 120.5 . . ?
C33 C32 H32A 120.5 . . ?
C34 C33 C32 120.9(8) . . ?
C34 C33 H33A 119.5 . . ?
C32 C33 H33A 119.5 . . ?
C33 C34 C29 120.4(7) . . ?
C33 C34 H34A 119.8 . . ?
C29 C34 H34A 119.8 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 C23B C24B 107.4(8) . . ?
O5 C23B H23C 110.2 . . ?
C24B C23B H23C 110.2 . . ?
O5 C23B H23D 110.2 . . ?
C24B C23B H23D 110.2 . . ?
H23C C23B H23D 108.5 . . ?
N1B C24B C23B 109.8(8) . . ?
N1B C24B H24C 109.7 . . ?
C23B C24B H24C 109.7 . . ?
N1B C24B H24D 109.7 . . ?
C23B C24B H24D 109.7 . . ?
H24C C24B H24D 108.2 . . ?
O6 C25B C26B 106.0(7) . . ?
O6 C25B H25C 110.5 . . ?
C26B C25B H25C 110.5 . . ?
O6 C25B H25D 110.5 . . ?
C26B C25B H25D 110.5 . . ?
H25C C25B H25D 108.7 . . ?
N1B C26B C25B 109.3(8) . . ?
N1B C26B H26C 109.8 . . ?
C25B C26B H26C 109.8 . . ?
N1B C26B H26D 109.8 . . ?
C25B C26B H26D 109.8 . . ?
H26C C26B H26D 108.3 . . ?
O7B C27B C28B 108.6(6) . . ?
O7B C27B H27C 110 . . ?
C28B C27B H27C 110 . . ?
O7B C27B H27D 110 . . ?
C28B C27B H27D 110 . . ?
H27C C27B H27D 108.3 . . ?
N1B C28B C27B 115.5(6) . . ?
N1B C28B H28C 108.4 . . ?
C27B C28B H28C 108.4 . . ?
N1B C28B H28D 108.4 . . ?
C27B C28B H28D 108.4 . . ?
H28C C28B H28D 107.5 . . ?
C34B C29B C30B 122.9(9) . . ?
C34B C29B H29A 118.5 . . ?
C30B C29B H29A 118.5 . . ?
C31B C30B C29B 96.4(8) . . ?
C31B C30B H30B 131.8 . . ?
C29B C30B H30B 131.8 . . ?
C32B C31B C30B 131.9(9) . . ?
C32B C31B C35B 121.1(10) . . ?
C30B C31B C35B 104.9(9) . . ?
C33B C32B C31B 120.5(11) . . ?
C33B C32B H32B 119.8 . . ?
C31B C32B H32B 119.8 . . ?
C32B C33B C34B 119.4(10) . . ?
C32B C33B H33B 120.3 . . ?
C34B C33B H33B 120.3 . . ?
C29B C34B C33B 122.0(9) . . ?
C29B C34B H34B 119 . . ?
C33B C34B H34B 119 . . ?
C31B C35B H35D 109.5 . . ?
C31B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C31B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C36 O12 C39 105.8(6) . . ?
O12 C36 C37 105.9(7) . . ?
O12 C36 H36A 110.6 . . ?
C37 C36 H36A 110.6 . . ?
O12 C36 H36B 110.6 . . ?
C37 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
C38 C37 C36 108.1(8) . . ?
C38 C37 H37A 110.1 . . ?
C36 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
C36 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
C37 C38 C39 108.6(9) . . ?
C37 C38 H38A 110 . . ?
C39 C38 H38A 110 . . ?
C37 C38 H38B 110 . . ?
C39 C38 H38B 110 . . ?
H38A C38 H38B 108.3 . . ?
C38 C39 O12 110.4(8) . . ?
C38 C39 H39A 109.6 . . ?
O12 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
O12 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C39B O12B C36B 117.5(8) . . ?
O12B C36B C37B 103.1(7) . . ?
O12B C36B H36C 111.1 . . ?
C37B C36B H36C 111.1 . . ?
O12B C36B H36D 111.1 . . ?
C37B C36B H36D 111.1 . . ?
H36C C36B H36D 109.1 . . ?
C38B C37B C36B 103.4(8) . . ?
C38B C37B H37C 111.1 . . ?
C36B C37B H37C 111.1 . . ?
C38B C37B H37D 111.1 . . ?
C36B C37B H37D 111.1 . . ?
H37C C37B H37D 109 . . ?
C37B C38B C39B 108.2(9) . . ?
C37B C38B H38C 110.1 . . ?
C39B C38B H38C 110.1 . . ?
C37B C38B H38D 110.1 . . ?
C39B C38B H38D 110.1 . . ?
H38C C38B H38D 108.4 . . ?
O12B C39B C38B 104.8(10) . . ?
O12B C39B H39C 110.8 . . ?
C38B C39B H39C 110.8 . . ?
O12B C39B H39D 110.8 . . ?
C38B C39B H39D 110.8 . . ?
H39C C39B H39D 108.9 . . ?

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
O7 H1 O8 0.9 1.94 2.839(6) 178.6 4_575
O7B H1B O8 0.9 2.09 2.993(8) 178.6 4_575
O11 H2 O12 0.9 1.9 2.783(6) 165.8 3_666
O11 H2 O12B 0.9 1.93 2.785(7) 159.2 3_666


# END of CIF
_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_5
_database_code_depnum_ccdc_archive 'CCDC 2073765'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;

_audit_creation_date             2017-05-17T22:01:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'C56 H64 Cr2 Fe4 N4 O22 Y2, 2(C7 H8), 2(C4 H8 O)'
_chemical_formula_sum            'C78 H96 Cr2 Fe4 N4 O24 Y2'
_chemical_formula_weight         1978.8

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0033(5)
_cell_length_b                   17.1273(5)
_cell_length_c                   15.6663(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.1480(10)
_cell_angle_gamma                90
_cell_volume                     3962.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.57

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2028

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.5
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_T_max  0.7458

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_number            50517
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.102
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_reflns_Friedel_coverage         0
_reflns_number_total             10360
_reflns_number_gt                7040
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10360
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.08
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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 0.54567(2) 0.60923(2) 0.50871(2) 0.02086(7) Uani 1 1 d . . . . .
Fe1 Fe 0.09377(11) 0.29951(10) 0.48887(8) 0.0267(3) Uani 0.54 1 d . . P A 1
O1 O 0.2409(3) 0.4884(3) 0.4912(4) 0.0222(11) Uani 0.54 1 d . . P A 1
O2 O 0.3193(8) 0.3854(7) 0.5485(7) 0.0287(19) Uani 0.54 1 d . . P A 1
C1 C 0.2493(5) 0.4201(4) 0.5287(5) 0.0229(17) Uani 0.54 1 d . . P A 1
C2 C 0.1644(4) 0.3901(4) 0.5512(5) 0.0226(12) Uani 0.54 1 d . . P A 1
C3 C 0.0749(4) 0.4155(3) 0.5126(4) 0.0247(12) Uani 0.54 1 d . . P A 1
H3A H 0.059979 0.455583 0.470613 0.03 Uiso 0.54 1 calc R U P A 1
C4 C 0.0131(4) 0.3686(4) 0.5499(4) 0.0286(12) Uani 0.54 1 d . . P A 1
H4A H -0.05111 0.371361 0.536232 0.034 Uiso 0.54 1 calc R U P A 1
C5 C 0.0640(4) 0.3171(3) 0.6109(4) 0.0316(13) Uani 0.54 1 d . . P A 1
H5A H 0.039652 0.280333 0.645934 0.038 Uiso 0.54 1 calc R U P A 1
C6 C 0.1570(4) 0.3299(4) 0.6106(4) 0.0266(12) Uani 0.54 1 d . . P A 1
H6A H 0.205971 0.302574 0.644467 0.032 Uiso 0.54 1 calc R U P A 1
C7 C 0.1660(4) 0.2536(4) 0.4020(5) 0.0291(14) Uani 0.54 1 d . . P A 1
H7A H 0.225679 0.268255 0.395924 0.035 Uiso 0.54 1 calc R U P A 1
C8 C 0.1426(5) 0.1945(4) 0.4574(5) 0.0384(18) Uani 0.54 1 d . . P A 1
H8A H 0.184046 0.162871 0.495345 0.046 Uiso 0.54 1 calc R U P A 1
C9 C 0.0499(6) 0.1908(4) 0.4469(6) 0.044(2) Uani 0.54 1 d . . P A 1
H9A H 0.016582 0.156324 0.477005 0.053 Uiso 0.54 1 calc R U P A 1
C10 C 0.0126(5) 0.2453(5) 0.3854(5) 0.0364(16) Uani 0.54 1 d . . P A 1
H10A H -0.050125 0.253702 0.365123 0.044 Uiso 0.54 1 calc R U P A 1
C11 C 0.0856(5) 0.2866(4) 0.3578(5) 0.0350(16) Uani 0.54 1 d . . P A 1
H11A H 0.080416 0.328343 0.317248 0.042 Uiso 0.54 1 calc R U P A 1
Fe1B Fe 0.08192(13) 0.31068(11) 0.45524(10) 0.0279(3) Uani 0.46 1 d . . P A 2
O1B O 0.2379(5) 0.4969(4) 0.4665(4) 0.0177(17) Uiso 0.46 1 d . . P A 2
O2B O 0.3129(10) 0.3905(9) 0.5328(8) 0.022(2) Uiso 0.46 1 d . . P A 2
C1B C 0.2407(6) 0.4332(6) 0.5063(5) 0.0124(19) Uiso 0.46 1 d . . P A 2
C2B C 0.1506(6) 0.4015(5) 0.5216(5) 0.021(2) Uiso 0.46 1 d . . P A 2
C3B C 0.0637(5) 0.4269(4) 0.4755(5) 0.0267(18) Uiso 0.46 1 d . . P A 2
H3BA H 0.053408 0.465826 0.431693 0.032 Uiso 0.46 1 calc R U P A 2
C4B C -0.0033(5) 0.3833(4) 0.5071(5) 0.0316(17) Uiso 0.46 1 d . . P A 2
H4BA H -0.066851 0.388501 0.488565 0.038 Uiso 0.46 1 calc R U P A 2
C5B C 0.0400(6) 0.3301(5) 0.5720(6) 0.0307(19) Uiso 0.46 1 d . . P A 2
H5BA H 0.010598 0.294256 0.604096 0.037 Uiso 0.46 1 calc R U P A 2
C6B C 0.1352(6) 0.3406(5) 0.5795(5) 0.030(2) Uiso 0.46 1 d . . P A 2
H6BA H 0.180612 0.311996 0.616688 0.036 Uiso 0.46 1 calc R U P A 2
C7B C 0.1596(7) 0.2700(6) 0.3706(6) 0.034(3) Uiso 0.46 1 d . . P A 2
H7BA H 0.217589 0.288837 0.364138 0.041 Uiso 0.46 1 calc R U P A 2
C8B C 0.1441(7) 0.2104(7) 0.4271(6) 0.037(3) Uiso 0.46 1 d . . P A 2
H8BA H 0.188367 0.181819 0.465622 0.044 Uiso 0.46 1 calc R U P A 2
C9B C 0.0452(8) 0.2010(7) 0.4147(7) 0.037(3) Uiso 0.46 1 d . . P A 2
H9BA H 0.012994 0.164674 0.443652 0.045 Uiso 0.46 1 calc R U P A 2
C10B C 0.0070(7) 0.2564(6) 0.3514(6) 0.035(3) Uiso 0.46 1 d . . P A 2
H10B H -0.055864 0.263933 0.330705 0.042 Uiso 0.46 1 calc R U P A 2
C11B C 0.0767(6) 0.2978(6) 0.3247(6) 0.036(2) Uiso 0.46 1 d . . P A 2
H11B H 0.06965 0.338258 0.282542 0.043 Uiso 0.46 1 calc R U P A 2
Fe2 Fe 0.29031(3) 0.86088(2) 0.53237(3) 0.03287(11) Uani 1 1 d . . . . .
Cr1 Cr 0.33832(3) 0.54969(2) 0.43733(3) 0.02583(11) Uani 1 1 d . . . . .
O3 O 0.43770(12) 0.68122(10) 0.56551(13) 0.0288(4) Uani 1 1 d . . . . .
O4 O 0.30055(13) 0.64367(11) 0.49521(14) 0.0337(5) Uani 1 1 d . . . . .
O5 O 0.43312(13) 0.60825(10) 0.39403(12) 0.0294(4) Uani 1 1 d . . . . .
O6 O 0.36756(12) 0.45365(10) 0.38037(11) 0.0254(4) Uani 1 1 d . . . . .
O7 O 0.1100(4) 0.7128(3) 0.2573(3) 0.0521(14) Uani 0.56 1 d . . P A 1
H1 H 0.112405 0.733594 0.205053 0.063 Uiso 0.56 1 d R U P A 1
O7B O 0.1110(5) 0.7405(4) 0.2783(5) 0.0385(18) Uiso 0.44 1 d . . P A 2
H1B H 0.113328 0.752235 0.222754 0.046 Uiso 0.44 1 d R U P A 2
O8 O 0.61859(13) 0.71884(11) 0.59385(13) 0.0315(5) Uani 1 1 d . . . . .
O9 O 0.55657(14) 0.74485(11) 0.46157(14) 0.0364(5) Uani 1 1 d . . . . .
O10 O 0.61044(19) 0.83892(13) 0.54866(18) 0.0643(8) Uani 1 1 d . . . . .
O11 O 0.43175(11) 0.52029(10) 0.53593(11) 0.0218(4) Uani 1 1 d . . . . .
H2 H 0.415167 0.524844 0.588295 0.026 Uiso 1 1 d R U . . .
N1 N 0.2543(3) 0.5768(3) 0.3255(3) 0.0230(11) Uani 0.56 1 d . . P A 1
N1B N 0.2707(5) 0.5726(4) 0.3010(5) 0.0222(19) Uiso 0.44 1 d . . P A 2
N2 N 0.59537(17) 0.77007(14) 0.53442(19) 0.0385(6) Uani 1 1 d . . . . .
C12 C 0.35343(18) 0.68856(15) 0.54612(19) 0.0286(6) Uani 1 1 d . . . . .
C13 C 0.31041(18) 0.75344(15) 0.58575(18) 0.0278(6) Uani 1 1 d . . . . .
C14 C 0.35713(19) 0.81058(15) 0.64301(18) 0.0274(6) Uani 1 1 d . . . . .
H14A H 0.420552 0.812268 0.663689 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2929(2) 0.86407(17) 0.66355(19) 0.0331(7) Uani 1 1 d . . . . .
H15A H 0.305457 0.908237 0.700387 0.04 Uiso 1 1 calc R U . . .
C16 C 0.2063(2) 0.84068(17) 0.6198(2) 0.0376(7) Uani 1 1 d . . . . .
H16A H 0.15079 0.866389 0.622473 0.045 Uiso 1 1 calc R U . . .
C17 C 0.21662(19) 0.77239(17) 0.5714(2) 0.0363(7) Uani 1 1 d . . . . .
H17A H 0.169459 0.744358 0.535844 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3401(3) 0.8587(2) 0.4194(2) 0.0596(11) Uani 1 1 d . . . . .
H18A H 0.370134 0.816098 0.397847 0.071 Uiso 1 1 calc R U . . .
C19 C 0.3818(3) 0.9190(2) 0.4734(2) 0.0586(10) Uani 1 1 d . . . . .
H19A H 0.444754 0.924183 0.495074 0.07 Uiso 1 1 calc R U . . .
C20 C 0.3136(3) 0.9700(2) 0.4895(3) 0.0664(12) Uani 1 1 d . . . . .
H20A H 0.322697 1.016205 0.523468 0.08 Uiso 1 1 calc R U . . .
C21 C 0.2295(3) 0.9415(3) 0.4469(3) 0.0742(13) Uani 1 1 d . . . . .
H21A H 0.171922 0.964389 0.44762 0.089 Uiso 1 1 calc R U . . .
C22 C 0.2464(3) 0.8726(3) 0.4029(2) 0.0712(13) Uani 1 1 d . . . . .
H22A H 0.202058 0.84104 0.368239 0.085 Uiso 1 1 calc R U . . .
C23 C 0.4018(9) 0.6343(8) 0.3114(9) 0.040(3) Uani 0.56 1 d . . P A 1
H23A H 0.417095 0.595544 0.269397 0.049 Uiso 0.56 1 calc R U P A 1
H23B H 0.432625 0.683875 0.302016 0.049 Uiso 0.56 1 calc R U P A 1
C24 C 0.3002(3) 0.6474(3) 0.2948(3) 0.0294(11) Uani 0.56 1 d . . P A 1
H24A H 0.285532 0.694529 0.326271 0.035 Uiso 0.56 1 calc R U P A 1
H24B H 0.278265 0.655728 0.232058 0.035 Uiso 0.56 1 calc R U P A 1
C25 C 0.2878(4) 0.4361(3) 0.3172(3) 0.0276(11) Uani 0.56 1 d . . P A 1
H25A H 0.237332 0.421016 0.346852 0.033 Uiso 0.56 1 calc R U P A 1
H25B H 0.300181 0.39221 0.27994 0.033 Uiso 0.56 1 calc R U P A 1
C26 C 0.2624(6) 0.5095(5) 0.2621(5) 0.0341(17) Uani 0.56 1 d . . P A 1
H26A H 0.204152 0.501612 0.222174 0.041 Uiso 0.56 1 calc R U P A 1
H26B H 0.309708 0.521366 0.227176 0.041 Uiso 0.56 1 calc R U P A 1
C27 C 0.1001(4) 0.6320(3) 0.2557(4) 0.0389(13) Uani 0.56 1 d . . P A 1
H27A H 0.116445 0.611248 0.201604 0.047 Uiso 0.56 1 calc R U P A 1
H27B H 0.035934 0.618631 0.256039 0.047 Uiso 0.56 1 calc R U P A 1
C28 C 0.1597(3) 0.5940(3) 0.3335(3) 0.0289(11) Uani 0.56 1 d . . P A 1
H28A H 0.160678 0.628542 0.384299 0.035 Uiso 0.56 1 calc R U P A 1
H28B H 0.130713 0.54439 0.346147 0.035 Uiso 0.56 1 calc R U P A 1
C29 C 0.5848(5) 0.9457(4) 0.2778(5) 0.0479(17) Uiso 0.56 1 d . . P B 1
C30 C 0.5839(7) 0.8923(6) 0.3130(6) 0.066(3) Uiso 0.56 1 d . . P B 1
H30A H 0.531177 0.878474 0.33532 0.079 Uiso 0.56 1 calc R U P B 1
C31 C 0.6706(5) 0.8347(5) 0.3288(6) 0.0622(19) Uiso 0.56 1 d . . P B 1
H31A H 0.686442 0.801362 0.377612 0.075 Uiso 0.56 1 calc R U P B 1
C32 C 0.7192(5) 0.8408(4) 0.2605(4) 0.0521(16) Uiso 0.56 1 d . . P B 1
H32A H 0.765054 0.803893 0.254889 0.062 Uiso 0.56 1 calc R U P B 1
C33 C 0.7002(6) 0.8996(5) 0.2028(6) 0.053(2) Uiso 0.56 1 d . . P B 1
H33A H 0.7345 0.905358 0.157689 0.064 Uiso 0.56 1 calc R U P B 1
C34 C 0.6305(4) 0.9517(4) 0.2092(5) 0.0468(15) Uiso 0.56 1 d . . P B 1
H34A H 0.614599 0.991129 0.166606 0.056 Uiso 0.56 1 calc R U P B 1
C35 C 0.5133(5) 1.0054(5) 0.2901(5) 0.067(2) Uiso 0.56 1 d . . P B 1
H35A H 0.519932 1.051874 0.255334 0.101 Uiso 0.56 1 calc R U P B 1
H35B H 0.452967 0.982843 0.271497 0.101 Uiso 0.56 1 calc R U P B 1
H35C H 0.520864 1.019915 0.351477 0.101 Uiso 0.56 1 calc R U P B 1
C23B C 0.4089(12) 0.6517(9) 0.3141(12) 0.023(3) Uiso 0.44 1 d . . P A 2
H23C H 0.46341 0.66056 0.287781 0.028 Uiso 0.44 1 calc R U P A 2
H23D H 0.383635 0.703105 0.326045 0.028 Uiso 0.44 1 calc R U P A 2
C24B C 0.3391(5) 0.6054(4) 0.2520(5) 0.0357(15) Uiso 0.44 1 d . . P A 2
H24C H 0.30877 0.639853 0.204951 0.043 Uiso 0.44 1 calc R U P A 2
H24D H 0.369134 0.562528 0.225603 0.043 Uiso 0.44 1 calc R U P A 2
C25B C 0.3256(5) 0.4367(4) 0.2937(5) 0.0284(17) Uiso 0.44 1 d . . P A 2
H25C H 0.304837 0.381754 0.288649 0.034 Uiso 0.44 1 calc R U P A 2
H25D H 0.368703 0.445135 0.2534 0.034 Uiso 0.44 1 calc R U P A 2
C26B C 0.2458(7) 0.4920(6) 0.2728(7) 0.025(3) Uiso 0.44 1 d . . P A 2
H26C H 0.223197 0.491604 0.209477 0.031 Uiso 0.44 1 calc R U P A 2
H26D H 0.196273 0.473601 0.301964 0.031 Uiso 0.44 1 calc R U P A 2
C27B C 0.1970(5) 0.7059(4) 0.3007(5) 0.0408(17) Uiso 0.44 1 d . . P A 2
H27C H 0.222687 0.716941 0.362132 0.049 Uiso 0.44 1 calc R U P A 2
H27D H 0.238598 0.727194 0.26397 0.049 Uiso 0.44 1 calc R U P A 2
C28B C 0.1852(5) 0.6182(4) 0.2864(5) 0.0362(16) Uiso 0.44 1 d . . P A 2
H28C H 0.145591 0.598141 0.325722 0.043 Uiso 0.44 1 calc R U P A 2
H28D H 0.153746 0.609178 0.226164 0.043 Uiso 0.44 1 calc R U P A 2
C29B C 0.5441(8) 0.9547(6) 0.2686(7) 0.063(3) Uiso 0.44 1 d . . P C 2
H29A H 0.489603 0.974252 0.28356 0.076 Uiso 0.44 1 calc R U P C 2
C30B C 0.6065(6) 0.8848(5) 0.3356(7) 0.040(2) Uiso 0.44 1 d . . P C 2
H30B H 0.609232 0.87272 0.395165 0.048 Uiso 0.44 1 calc R U P C 2
C31B C 0.6485(7) 0.8543(6) 0.2760(7) 0.060(2) Uiso 0.44 1 d . . P C 2
C32B C 0.6723(9) 0.8833(8) 0.1977(9) 0.074(4) Uiso 0.44 1 d . . P C 2
H32B H 0.716451 0.856728 0.172025 0.089 Uiso 0.44 1 calc R U P C 2
C33B C 0.6347(6) 0.9448(5) 0.1620(7) 0.053(2) Uiso 0.44 1 d . . P C 2
H33B H 0.651326 0.965026 0.11057 0.064 Uiso 0.44 1 calc R U P C 2
C34B C 0.5703(6) 0.9806(5) 0.1991(6) 0.055(2) Uiso 0.44 1 d . . P C 2
H34B H 0.543089 1.02684 0.172952 0.066 Uiso 0.44 1 calc R U P C 2
C35B C 0.6912(9) 0.7772(8) 0.3147(9) 0.104(4) Uiso 0.44 1 d . . P C 2
H35D H 0.723485 0.752047 0.272923 0.156 Uiso 0.44 1 calc R U P C 2
H35E H 0.733849 0.788363 0.368284 0.156 Uiso 0.44 1 calc R U P C 2
H35F H 0.643477 0.742398 0.327504 0.156 Uiso 0.44 1 calc R U P C 2
O12 O 0.5978(3) 0.4465(3) 0.2978(3) 0.0419(13) Uiso 0.56 1 d . . P D 1
C36 C 0.5594(5) 0.3790(4) 0.2482(5) 0.0545(17) Uiso 0.56 1 d . . P D 1
H36A H 0.509492 0.356304 0.273933 0.065 Uiso 0.56 1 calc R U P D 1
H36B H 0.606136 0.338467 0.246985 0.065 Uiso 0.56 1 calc R U P D 1
C37 C 0.5227(6) 0.4103(5) 0.1538(5) 0.065(2) Uiso 0.56 1 d . . P D 1
H37A H 0.547608 0.378366 0.110856 0.078 Uiso 0.56 1 calc R U P D 1
H37B H 0.45586 0.406152 0.141036 0.078 Uiso 0.56 1 calc R U P D 1
C38 C 0.5495(6) 0.4906(5) 0.1477(5) 0.071(2) Uiso 0.56 1 d . . P D 1
H38A H 0.589186 0.496068 0.103869 0.085 Uiso 0.56 1 calc R U P D 1
H38B H 0.495457 0.523965 0.130277 0.085 Uiso 0.56 1 calc R U P D 1
C39 C 0.5971(6) 0.5136(5) 0.2315(6) 0.043(2) Uiso 0.56 1 d . . P D 1
H39A H 0.567508 0.560086 0.251676 0.052 Uiso 0.56 1 calc R U P D 1
H39B H 0.660108 0.527835 0.227289 0.052 Uiso 0.56 1 calc R U P D 1
O12B O 0.5729(4) 0.4612(3) 0.2885(4) 0.0342(15) Uiso 0.44 1 d . . P E 2
C36B C 0.5184(5) 0.4044(4) 0.2437(5) 0.0359(16) Uiso 0.44 1 d . . P E 2
H36C H 0.454063 0.42082 0.232671 0.043 Uiso 0.44 1 calc R U P E 2
H36D H 0.523972 0.354419 0.275905 0.043 Uiso 0.44 1 calc R U P E 2
C37B C 0.5574(7) 0.3970(6) 0.1543(6) 0.048(2) Uiso 0.44 1 d . . P E 2
H37C H 0.599103 0.351988 0.156004 0.058 Uiso 0.44 1 calc R U P E 2
H37D H 0.507747 0.3913 0.103924 0.058 Uiso 0.44 1 calc R U P E 2
C38B C 0.6048(7) 0.4702(5) 0.1511(6) 0.059(2) Uiso 0.44 1 d . . P E 2
H38C H 0.56923 0.505465 0.107942 0.07 Uiso 0.44 1 calc R U P E 2
H38D H 0.664338 0.460901 0.133848 0.07 Uiso 0.44 1 calc R U P E 2
C39B C 0.6181(9) 0.5076(7) 0.2421(8) 0.053(4) Uiso 0.44 1 d . . P E 2
H39C H 0.683089 0.509719 0.268184 0.064 Uiso 0.44 1 calc R U P E 2
H39D H 0.593113 0.561228 0.238967 0.064 Uiso 0.44 1 calc R U P E 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O5 2.2384(18) . ?
Y1 O6 2.2533(18) 3_666 ?
Y1 O2B 2.327(16) 3_666 ?
Y1 O3 2.3332(19) . ?
Y1 O2 2.357(12) 3_666 ?
Y1 O11 2.3684(17) 3_666 ?
Y1 O11 2.3834(17) . ?
Y1 O8 2.4466(19) . ?
Y1 O9 2.4515(19) . ?
Y1 Cr1 3.2610(5) 3_666 ?
Y1 Cr1 3.2776(5) . ?
Y1 Y1 3.9776(5) 3_666 ?
Fe1 C2 2.030(6) . ?
Fe1 C8 2.035(7) . ?
Fe1 C7 2.041(6) . ?
Fe1 C6 2.042(7) . ?
Fe1 C9 2.045(7) . ?
Fe1 C4 2.046(6) . ?
Fe1 C11 2.048(7) . ?
Fe1 C3 2.050(6) . ?
Fe1 C5 2.060(6) . ?
Fe1 C10 2.069(7) . ?
O1 C1 1.304(8) . ?
O1 Cr1 2.095(5) . ?
O2 C1 1.199(15) . ?
C1 C2 1.473(9) . ?
C2 C6 1.406(9) . ?
C2 C3 1.439(8) . ?
C3 C4 1.428(8) . ?
C3 H3A 0.95 . ?
C4 C5 1.420(9) . ?
C4 H4A 0.95 . ?
C5 C6 1.414(8) . ?
C5 H5A 0.95 . ?
C6 H6A 0.95 . ?
C7 C11 1.400(10) . ?
C7 C8 1.418(10) . ?
C7 H7A 0.95 . ?
C8 C9 1.374(11) . ?
C8 H8A 0.95 . ?
C9 C10 1.387(12) . ?
C9 H9A 0.95 . ?
C10 C11 1.433(10) . ?
C10 H10A 0.95 . ?
C11 H11A 0.95 . ?
Fe1B C9B 2.028(11) . ?
Fe1B C10B 2.032(10) . ?
Fe1B C6B 2.036(8) . ?
Fe1B C7B 2.037(10) . ?
Fe1B C8B 2.040(11) . ?
Fe1B C3B 2.041(8) . ?
Fe1B C11B 2.044(9) . ?
Fe1B C2B 2.045(8) . ?
Fe1B C4B 2.053(8) . ?
Fe1B C5B 2.063(9) . ?
O1B C1B 1.254(10) . ?
O1B Cr1 1.881(7) . ?
O2B C1B 1.313(18) . ?
C1B C2B 1.515(12) . ?
C2B C6B 1.428(11) . ?
C2B C3B 1.443(10) . ?
C3B C4B 1.410(10) . ?
C3B H3BA 0.95 . ?
C4B C5B 1.434(11) . ?
C4B H4BA 0.95 . ?
C5B C6B 1.423(12) . ?
C5B H5BA 0.95 . ?
C6B H6BA 0.95 . ?
C7B C8B 1.397(12) . ?
C7B C11B 1.406(13) . ?
C7B H7BA 0.95 . ?
C8B C9B 1.472(15) . ?
C8B H8BA 0.95 . ?
C9B C10B 1.419(13) . ?
C9B H9BA 0.95 . ?
C10B C11B 1.388(13) . ?
C10B H10B 0.95 . ?
C11B H11B 0.95 . ?
Fe2 C13 2.022(3) . ?
Fe2 C21 2.025(4) . ?
Fe2 C22 2.028(4) . ?
Fe2 C17 2.033(3) . ?
Fe2 C14 2.035(3) . ?
Fe2 C20 2.037(4) . ?
Fe2 C18 2.039(4) . ?
Fe2 C19 2.043(4) . ?
Fe2 C16 2.047(3) . ?
Fe2 C15 2.049(3) . ?
Cr1 O5 1.9568(19) . ?
Cr1 O6 1.9576(18) . ?
Cr1 O11 1.9599(18) . ?
Cr1 O4 1.9787(19) . ?
Cr1 N1 2.024(5) . ?
Cr1 N1B 2.232(7) . ?
Cr1 Cr1 5.1895(8) 3_666 ?
O3 C12 1.254(3) . ?
O4 C12 1.278(3) . ?
O5 C23 1.371(14) . ?
O5 C23B 1.446(19) . ?
O6 C25B 1.422(7) . ?
O6 C25 1.443(5) . ?
O7 C27 1.392(8) . ?
O7 H1 0.8996 . ?
O7B C27B 1.406(10) . ?
O7B H1B 0.9002 . ?
O8 N2 1.282(3) . ?
O9 N2 1.263(3) . ?
O10 N2 1.214(3) . ?
O11 H2 0.9016 . ?
N1 C28 1.476(7) . ?
N1 C24 1.511(7) . ?
N1 C26 1.541(10) . ?
N1B C26B 1.477(12) . ?
N1B C28B 1.485(10) . ?
N1B C24B 1.495(9) . ?
C12 C13 1.476(4) . ?
C13 C17 1.423(4) . ?
C13 C14 1.426(4) . ?
C14 C15 1.408(4) . ?
C14 H14A 0.95 . ?
C15 C16 1.415(4) . ?
C15 H15A 0.95 . ?
C16 C17 1.417(4) . ?
C16 H16A 0.95 . ?
C17 H17A 0.95 . ?
C18 C22 1.404(6) . ?
C18 C19 1.411(6) . ?
C18 H18A 0.95 . ?
C19 C20 1.401(6) . ?
C19 H19A 0.95 . ?
C20 C21 1.407(6) . ?
C20 H20A 0.95 . ?
C21 C22 1.412(6) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.518(15) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.535(10) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.525(7) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C30 1.068(10) . ?
C29 C34 1.377(10) . ?
C29 C35 1.518(10) . ?
C30 C31 1.617(13) . ?
C30 H30A 0.95 . ?
C31 C32 1.400(10) . ?
C31 H31A 0.95 . ?
C32 C33 1.349(11) . ?
C32 H32A 0.95 . ?
C33 C34 1.392(11) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C23B C24B 1.521(17) . ?
C23B H23C 0.99 . ?
C23B H23D 0.99 . ?
C24B H24C 0.99 . ?
C24B H24D 0.99 . ?
C25B C26B 1.517(13) . ?
C25B H25C 0.99 . ?
C25B H25D 0.99 . ?
C26B H26C 0.99 . ?
C26B H26D 0.99 . ?
C27B C28B 1.524(10) . ?
C27B H27C 0.99 . ?
C27B H27D 0.99 . ?
C28B H28C 0.99 . ?
C28B H28D 0.99 . ?
C29B C34B 1.300(13) . ?
C29B C30B 1.750(15) . ?
C29B H29A 0.95 . ?
C30B C31B 1.323(13) . ?
C30B H30B 0.95 . ?
C31B C32B 1.425(16) . ?
C31B C35B 1.544(16) . ?
C32B C33B 1.277(15) . ?
C32B H32B 0.95 . ?
C33B C34B 1.359(12) . ?
C33B H33B 0.95 . ?
C34B H34B 0.95 . ?
C35B H35D 0.98 . ?
C35B H35E 0.98 . ?
C35B H35F 0.98 . ?
O12 C36 1.454(8) . ?
O12 C39 1.548(10) . ?
C36 C37 1.577(11) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.441(11) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.435(11) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
O12B C39B 1.340(13) . ?
O12B C36B 1.380(9) . ?
C36B C37B 1.616(11) . ?
C36B H36C 0.99 . ?
C36B H36D 0.99 . ?
C37B C38B 1.447(12) . ?
C37B H37C 0.99 . ?
C37B H37D 0.99 . ?
C38B C39B 1.543(16) . ?
C38B H38C 0.99 . ?
C38B H38D 0.99 . ?
C39B H39C 0.99 . ?
C39B H39D 0.99 . ?

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
O5 Y1 O6 150.11(6) . 3_666 ?
O5 Y1 O2B 111.8(3) . 3_666 ?
O6 Y1 O2B 77.6(3) 3_666 3_666 ?
O5 Y1 O3 80.44(7) . . ?
O6 Y1 O3 107.70(7) 3_666 . ?
O2B Y1 O3 146.5(4) 3_666 . ?
O5 Y1 O2 105.8(3) . 3_666 ?
O6 Y1 O2 83.9(3) 3_666 3_666 ?
O3 Y1 O2 145.6(3) . 3_666 ?
O5 Y1 O11 83.27(6) . 3_666 ?
O6 Y1 O11 71.74(6) 3_666 3_666 ?
O2B Y1 O11 74.6(4) 3_666 3_666 ?
O3 Y1 O11 138.82(6) . 3_666 ?
O2 Y1 O11 75.4(3) 3_666 3_666 ?
O5 Y1 O11 71.06(6) . . ?
O6 Y1 O11 83.78(6) 3_666 . ?
O2B Y1 O11 140.3(4) 3_666 . ?
O3 Y1 O11 72.64(6) . . ?
O2 Y1 O11 141.7(3) 3_666 . ?
O11 Y1 O11 66.33(7) 3_666 . ?
O5 Y1 O8 130.17(6) . . ?
O6 Y1 O8 78.71(6) 3_666 . ?
O2B Y1 O8 79.0(4) 3_666 . ?
O3 Y1 O8 70.15(6) . . ?
O2 Y1 O8 81.1(3) 3_666 . ?
O11 Y1 O8 143.73(6) 3_666 . ?
O11 Y1 O8 131.21(6) . . ?
O5 Y1 O9 81.16(7) . . ?
O6 Y1 O9 128.69(7) 3_666 . ?
O2B Y1 O9 78.5(4) 3_666 . ?
O3 Y1 O9 72.66(7) . . ?
O2 Y1 O9 75.0(3) 3_666 . ?
O11 Y1 O9 141.07(7) 3_666 . ?
O11 Y1 O9 138.37(6) . . ?
O8 Y1 O9 52.42(7) . . ?
O5 Y1 Cr1 119.63(5) . 3_666 ?
O6 Y1 Cr1 36.07(5) 3_666 3_666 ?
O3 Y1 Cr1 135.80(5) . 3_666 ?
O2 Y1 Cr1 71.1(3) 3_666 3_666 ?
O11 Y1 Cr1 36.59(4) 3_666 3_666 ?
O11 Y1 Cr1 77.70(4) . 3_666 ?
O8 Y1 Cr1 109.40(5) . 3_666 ?
O9 Y1 Cr1 143.90(5) . 3_666 ?
O5 Y1 Cr1 35.65(5) . . ?
O6 Y1 Cr1 119.94(5) 3_666 . ?
O2B Y1 Cr1 139.7(3) 3_666 . ?
O3 Y1 Cr1 67.27(4) . . ?
O2 Y1 Cr1 135.3(3) 3_666 . ?
O11 Y1 Cr1 77.55(4) 3_666 . ?
O11 Y1 Cr1 36.36(4) . . ?
O8 Y1 Cr1 136.98(5) . . ?
O9 Y1 Cr1 107.56(5) . . ?
Cr1 Y1 Cr1 105.062(11) 3_666 . ?
O5 Y1 Y1 74.68(5) . 3_666 ?
O6 Y1 Y1 75.43(5) 3_666 3_666 ?
O3 Y1 Y1 105.62(5) . 3_666 ?
O2 Y1 Y1 108.6(3) 3_666 3_666 ?
O11 Y1 Y1 33.28(4) 3_666 3_666 ?
O11 Y1 Y1 33.05(4) . 3_666 ?
O8 Y1 Y1 151.02(5) . 3_666 ?
O9 Y1 Y1 155.66(5) . 3_666 ?
Cr1 Y1 Y1 52.720(9) 3_666 3_666 ?
Cr1 Y1 Y1 52.342(9) . 3_666 ?
C2 Fe1 C8 127.8(3) . . ?
C2 Fe1 C7 108.8(3) . . ?
C8 Fe1 C7 40.7(3) . . ?
C2 Fe1 C6 40.4(3) . . ?
C8 Fe1 C6 108.9(3) . . ?
C7 Fe1 C6 120.4(3) . . ?
C2 Fe1 C9 164.2(3) . . ?
C8 Fe1 C9 39.3(3) . . ?
C7 Fe1 C9 67.3(3) . . ?
C6 Fe1 C9 127.1(3) . . ?
C2 Fe1 C4 68.6(2) . . ?
C8 Fe1 C4 153.1(3) . . ?
C7 Fe1 C4 164.1(3) . . ?
C6 Fe1 C4 68.4(3) . . ?
C9 Fe1 C4 119.6(3) . . ?
C2 Fe1 C11 119.9(3) . . ?
C8 Fe1 C11 67.8(3) . . ?
C7 Fe1 C11 40.0(3) . . ?
C6 Fe1 C11 154.1(3) . . ?
C9 Fe1 C11 67.7(3) . . ?
C4 Fe1 C11 126.5(3) . . ?
C2 Fe1 C3 41.3(2) . . ?
C8 Fe1 C3 165.3(3) . . ?
C7 Fe1 C3 126.9(3) . . ?
C6 Fe1 C3 68.9(3) . . ?
C9 Fe1 C3 153.4(3) . . ?
C4 Fe1 C3 40.8(2) . . ?
C11 Fe1 C3 107.5(3) . . ?
C2 Fe1 C5 67.8(2) . . ?
C8 Fe1 C5 120.0(3) . . ?
C7 Fe1 C5 154.5(3) . . ?
C6 Fe1 C5 40.3(2) . . ?
C9 Fe1 C5 108.7(3) . . ?
C4 Fe1 C5 40.5(3) . . ?
C11 Fe1 C5 164.1(3) . . ?
C3 Fe1 C5 68.3(2) . . ?
C2 Fe1 C10 154.9(3) . . ?
C8 Fe1 C10 66.5(3) . . ?
C7 Fe1 C10 67.2(3) . . ?
C6 Fe1 C10 163.5(3) . . ?
C9 Fe1 C10 39.4(3) . . ?
C4 Fe1 C10 108.1(3) . . ?
C11 Fe1 C10 40.8(3) . . ?
C3 Fe1 C10 119.8(3) . . ?
C5 Fe1 C10 126.8(3) . . ?
C1 O1 Cr1 127.7(5) . . ?
C1 O2 Y1 130.9(8) . 3_666 ?
O2 C1 O1 124.9(9) . . ?
O2 C1 C2 121.3(8) . . ?
O1 C1 C2 113.6(7) . . ?
C6 C2 C3 108.9(5) . . ?
C6 C2 C1 125.9(6) . . ?
C3 C2 C1 125.2(6) . . ?
C6 C2 Fe1 70.2(4) . . ?
C3 C2 Fe1 70.1(3) . . ?
C1 C2 Fe1 123.4(4) . . ?
C4 C3 C2 106.5(6) . . ?
C4 C3 Fe1 69.5(3) . . ?
C2 C3 Fe1 68.6(3) . . ?
C4 C3 H3A 126.8 . . ?
C2 C3 H3A 126.8 . . ?
Fe1 C3 H3A 126.7 . . ?
C5 C4 C3 108.2(5) . . ?
C5 C4 Fe1 70.3(4) . . ?
C3 C4 Fe1 69.7(3) . . ?
C5 C4 H4A 125.9 . . ?
C3 C4 H4A 125.9 . . ?
Fe1 C4 H4A 125.7 . . ?
C6 C5 C4 108.4(5) . . ?
C6 C5 Fe1 69.1(4) . . ?
C4 C5 Fe1 69.2(4) . . ?
C6 C5 H5A 125.8 . . ?
C4 C5 H5A 125.8 . . ?
Fe1 C5 H5A 127.4 . . ?
C2 C6 C5 108.0(6) . . ?
C2 C6 Fe1 69.4(4) . . ?
C5 C6 Fe1 70.5(4) . . ?
C2 C6 H6A 126 . . ?
C5 C6 H6A 126 . . ?
Fe1 C6 H6A 125.7 . . ?
C11 C7 C8 107.8(6) . . ?
C11 C7 Fe1 70.2(4) . . ?
C8 C7 Fe1 69.4(4) . . ?
C11 C7 H7A 126.1 . . ?
C8 C7 H7A 126.1 . . ?
Fe1 C7 H7A 125.8 . . ?
C9 C8 C7 108.4(7) . . ?
C9 C8 Fe1 70.7(4) . . ?
C7 C8 Fe1 69.9(4) . . ?
C9 C8 H8A 125.8 . . ?
C7 C8 H8A 125.8 . . ?
Fe1 C8 H8A 125.2 . . ?
C8 C9 C10 109.1(7) . . ?
C8 C9 Fe1 69.9(4) . . ?
C10 C9 Fe1 71.2(4) . . ?
C8 C9 H9A 125.4 . . ?
C10 C9 H9A 125.4 . . ?
Fe1 C9 H9A 125 . . ?
C9 C10 C11 107.8(7) . . ?
C9 C10 Fe1 69.4(4) . . ?
C11 C10 Fe1 68.9(4) . . ?
C9 C10 H10A 126.1 . . ?
C11 C10 H10A 126.1 . . ?
Fe1 C10 H10A 127.2 . . ?
C7 C11 C10 106.8(7) . . ?
C7 C11 Fe1 69.7(4) . . ?
C10 C11 Fe1 70.4(4) . . ?
C7 C11 H11A 126.6 . . ?
C10 C11 H11A 126.6 . . ?
Fe1 C11 H11A 124.9 . . ?
C9B Fe1B C10B 40.9(4) . . ?
C9B Fe1B C6B 124.8(4) . . ?
C10B Fe1B C6B 161.7(4) . . ?
C9B Fe1B C7B 68.5(4) . . ?
C10B Fe1B C7B 67.8(4) . . ?
C6B Fe1B C7B 122.4(4) . . ?
C9B Fe1B C8B 42.4(4) . . ?
C10B Fe1B C8B 69.6(4) . . ?
C6B Fe1B C8B 107.5(4) . . ?
C7B Fe1B C8B 40.1(3) . . ?
C9B Fe1B C3B 156.2(4) . . ?
C10B Fe1B C3B 120.0(4) . . ?
C6B Fe1B C3B 69.3(3) . . ?
C7B Fe1B C3B 122.9(4) . . ?
C8B Fe1B C3B 159.0(4) . . ?
C9B Fe1B C11B 68.1(4) . . ?
C10B Fe1B C11B 39.8(4) . . ?
C6B Fe1B C11B 157.4(4) . . ?
C7B Fe1B C11B 40.3(4) . . ?
C8B Fe1B C11B 68.4(4) . . ?
C3B Fe1B C11B 106.1(3) . . ?
C9B Fe1B C2B 161.5(4) . . ?
C10B Fe1B C2B 155.9(3) . . ?
C6B Fe1B C2B 41.0(3) . . ?
C7B Fe1B C2B 107.2(4) . . ?
C8B Fe1B C2B 122.8(4) . . ?
C3B Fe1B C2B 41.3(3) . . ?
C11B Fe1B C2B 121.1(4) . . ?
C9B Fe1B C4B 122.1(4) . . ?
C10B Fe1B C4B 107.4(4) . . ?
C6B Fe1B C4B 68.6(3) . . ?
C7B Fe1B C4B 159.0(3) . . ?
C8B Fe1B C4B 159.5(4) . . ?
C3B Fe1B C4B 40.3(3) . . ?
C11B Fe1B C4B 123.0(4) . . ?
C2B Fe1B C4B 68.4(3) . . ?
C9B Fe1B C5B 108.5(4) . . ?
C10B Fe1B C5B 124.8(4) . . ?
C6B Fe1B C5B 40.6(3) . . ?
C7B Fe1B C5B 158.6(4) . . ?
C8B Fe1B C5B 123.3(4) . . ?
C3B Fe1B C5B 68.6(3) . . ?
C11B Fe1B C5B 160.1(4) . . ?
C2B Fe1B C5B 68.4(3) . . ?
C4B Fe1B C5B 40.8(3) . . ?
C1B O1B Cr1 125.4(6) . . ?
O1B C1B O2B 126.7(10) . . ?
O1B C1B C2B 116.0(7) . . ?
O2B C1B C2B 117.3(10) . . ?
C6B C2B C3B 107.8(7) . . ?
C6B C2B C1B 127.7(7) . . ?
C3B C2B C1B 124.5(7) . . ?
C6B C2B Fe1B 69.2(5) . . ?
C3B C2B Fe1B 69.2(4) . . ?
C1B C2B Fe1B 125.2(6) . . ?
C4B C3B C2B 107.6(7) . . ?
C4B C3B Fe1B 70.3(4) . . ?
C2B C3B Fe1B 69.5(4) . . ?
C4B C3B H3BA 126.2 . . ?
C2B C3B H3BA 126.2 . . ?
Fe1B C3B H3BA 125.6 . . ?
C3B C4B C5B 108.8(7) . . ?
C3B C4B Fe1B 69.4(4) . . ?
C5B C4B Fe1B 70.0(4) . . ?
C3B C4B H4BA 125.6 . . ?
C5B C4B H4BA 125.6 . . ?
Fe1B C4B H4BA 126.6 . . ?
C6B C5B C4B 107.6(7) . . ?
C6B C5B Fe1B 68.7(5) . . ?
C4B C5B Fe1B 69.2(5) . . ?
C6B C5B H5BA 126.2 . . ?
C4B C5B H5BA 126.2 . . ?
Fe1B C5B H5BA 127.5 . . ?
C5B C6B C2B 108.2(7) . . ?
C5B C6B Fe1B 70.7(5) . . ?
C2B C6B Fe1B 69.9(5) . . ?
C5B C6B H6BA 125.9 . . ?
C2B C6B H6BA 125.9 . . ?
Fe1B C6B H6BA 125.1 . . ?
C8B C7B C11B 110.0(9) . . ?
C8B C7B Fe1B 70.1(6) . . ?
C11B C7B Fe1B 70.1(6) . . ?
C8B C7B H7BA 125 . . ?
C11B C7B H7BA 125 . . ?
Fe1B C7B H7BA 126.3 . . ?
C7B C8B C9B 105.8(9) . . ?
C7B C8B Fe1B 69.8(6) . . ?
C9B C8B Fe1B 68.4(6) . . ?
C7B C8B H8BA 127.1 . . ?
C9B C8B H8BA 127.1 . . ?
Fe1B C8B H8BA 126.3 . . ?
C10B C9B C8B 107.0(9) . . ?
C10B C9B Fe1B 69.7(6) . . ?
C8B C9B Fe1B 69.2(6) . . ?
C10B C9B H9BA 126.5 . . ?
C8B C9B H9BA 126.5 . . ?
Fe1B C9B H9BA 126.2 . . ?
C11B C10B C9B 108.6(9) . . ?
C11B C10B Fe1B 70.5(6) . . ?
C9B C10B Fe1B 69.4(6) . . ?
C11B C10B H10B 125.7 . . ?
C9B C10B H10B 125.7 . . ?
Fe1B C10B H10B 125.9 . . ?
C10B C11B C7B 108.6(8) . . ?
C10B C11B Fe1B 69.6(5) . . ?
C7B C11B Fe1B 69.6(5) . . ?
C10B C11B H11B 125.7 . . ?
C7B C11B H11B 125.7 . . ?
Fe1B C11B H11B 126.7 . . ?
C13 Fe2 C21 155.65(18) . . ?
C13 Fe2 C22 120.12(16) . . ?
C21 Fe2 C22 40.78(18) . . ?
C13 Fe2 C17 41.09(11) . . ?
C21 Fe2 C17 120.11(18) . . ?
C22 Fe2 C17 106.04(17) . . ?
C13 Fe2 C14 41.15(10) . . ?
C21 Fe2 C14 161.61(17) . . ?
C22 Fe2 C14 156.62(16) . . ?
C17 Fe2 C14 68.93(12) . . ?
C13 Fe2 C20 161.75(16) . . ?
C21 Fe2 C20 40.53(18) . . ?
C22 Fe2 C20 67.92(19) . . ?
C17 Fe2 C20 156.55(16) . . ?
C14 Fe2 C20 125.59(16) . . ?
C13 Fe2 C18 106.95(14) . . ?
C21 Fe2 C18 68.29(18) . . ?
C22 Fe2 C18 40.37(17) . . ?
C17 Fe2 C18 123.31(15) . . ?
C14 Fe2 C18 122.07(15) . . ?
C20 Fe2 C18 67.68(17) . . ?
C13 Fe2 C19 124.58(14) . . ?
C21 Fe2 C19 68.24(19) . . ?
C22 Fe2 C19 68.03(19) . . ?
C17 Fe2 C19 160.69(14) . . ?
C14 Fe2 C19 108.78(14) . . ?
C20 Fe2 C19 40.15(16) . . ?
C18 Fe2 C19 40.44(16) . . ?
C13 Fe2 C16 68.53(12) . . ?
C21 Fe2 C16 107.38(17) . . ?
C22 Fe2 C16 123.77(17) . . ?
C17 Fe2 C16 40.65(12) . . ?
C14 Fe2 C16 68.12(12) . . ?
C20 Fe2 C16 122.51(15) . . ?
C18 Fe2 C16 160.11(15) . . ?
C19 Fe2 C16 157.85(15) . . ?
C13 Fe2 C15 68.56(12) . . ?
C21 Fe2 C15 124.85(16) . . ?
C22 Fe2 C15 160.94(16) . . ?
C17 Fe2 C15 68.49(12) . . ?
C14 Fe2 C15 40.32(11) . . ?
C20 Fe2 C15 109.41(15) . . ?
C18 Fe2 C15 157.80(15) . . ?
C19 Fe2 C15 122.99(15) . . ?
C16 Fe2 C15 40.41(12) . . ?
O1B Cr1 O5 173.06(19) . . ?
O1B Cr1 O6 87.7(2) . . ?
O5 Cr1 O6 92.16(8) . . ?
O1B Cr1 O11 100.23(19) . . ?
O5 Cr1 O11 86.69(7) . . ?
O6 Cr1 O11 87.53(7) . . ?
O1B Cr1 O4 88.4(2) . . ?
O5 Cr1 O4 91.51(8) . . ?
O6 Cr1 O4 176.09(8) . . ?
O11 Cr1 O4 94.05(8) . . ?
O5 Cr1 N1 87.82(16) . . ?
O6 Cr1 N1 87.34(15) . . ?
O11 Cr1 N1 172.34(17) . . ?
O4 Cr1 N1 91.43(15) . . ?
O5 Cr1 O1 176.58(16) . . ?
O6 Cr1 O1 89.47(16) . . ?
O11 Cr1 O1 90.38(16) . . ?
O4 Cr1 O1 86.94(16) . . ?
N1 Cr1 O1 95.3(2) . . ?
O1B Cr1 N1B 93.9(3) . . ?
O5 Cr1 N1B 79.27(19) . . ?
O6 Cr1 N1B 79.2(2) . . ?
O11 Cr1 N1B 160.18(18) . . ?
O4 Cr1 N1B 100.2(2) . . ?
O5 Cr1 Y1 97.49(6) . 3_666 ?
O6 Cr1 Y1 42.66(5) . 3_666 ?
O11 Cr1 Y1 46.08(5) . 3_666 ?
O4 Cr1 Y1 137.99(6) . 3_666 ?
N1 Cr1 Y1 129.68(14) . 3_666 ?
O1 Cr1 Y1 81.70(14) . 3_666 ?
O1B Cr1 Y1 145.03(18) . . ?
O5 Cr1 Y1 41.81(5) . . ?
O6 Cr1 Y1 98.14(5) . . ?
O11 Cr1 Y1 46.13(5) . . ?
O4 Cr1 Y1 85.51(6) . . ?
N1 Cr1 Y1 129.25(15) . . ?
O1 Cr1 Y1 134.94(15) . . ?
N1B Cr1 Y1 121.06(19) . . ?
Y1 Cr1 Y1 74.938(11) 3_666 . ?
O5 Cr1 Cr1 67.12(5) . 3_666 ?
O6 Cr1 Cr1 68.12(5) . 3_666 ?
O11 Cr1 Cr1 29.13(5) . 3_666 ?
O4 Cr1 Cr1 114.68(6) . 3_666 ?
N1 Cr1 Cr1 143.21(16) . 3_666 ?
O1 Cr1 Cr1 110.82(15) . 3_666 ?
Y1 Cr1 Cr1 37.580(7) 3_666 3_666 ?
Y1 Cr1 Cr1 37.358(7) . 3_666 ?
C12 O3 Y1 134.34(18) . . ?
C12 O4 Cr1 125.37(18) . . ?
C23 O5 Cr1 110.2(5) . . ?
C23B O5 Cr1 118.5(7) . . ?
C23 O5 Y1 147.1(5) . . ?
C23B O5 Y1 136.8(6) . . ?
Cr1 O5 Y1 102.55(8) . . ?
C25B O6 Cr1 120.7(3) . . ?
C25 O6 Cr1 105.2(2) . . ?
C25 O6 Y1 136.5(2) . 3_666 ?
Cr1 O6 Y1 101.27(8) . 3_666 ?
C27 O7 H1 113.5 . . ?
C27B O7B H1B 98.3 . . ?
N2 O8 Y1 95.22(15) . . ?
N2 O9 Y1 95.53(15) . . ?
Cr1 O11 Y1 97.33(7) . 3_666 ?
Cr1 O11 Y1 97.51(7) . . ?
Y1 O11 Y1 113.67(7) 3_666 . ?
Cr1 O11 H2 114.9 . . ?
Y1 O11 H2 115.2 3_666 . ?
Y1 O11 H2 115.4 . . ?
C28 N1 C24 111.5(4) . . ?
C28 N1 C26 113.0(5) . . ?
C24 N1 C26 107.6(5) . . ?
C28 N1 Cr1 115.7(4) . . ?
C24 N1 Cr1 102.1(3) . . ?
C26 N1 Cr1 106.2(4) . . ?
C26B N1B C28B 106.3(7) . . ?
C26B N1B C24B 111.0(7) . . ?
C28B N1B C24B 112.0(6) . . ?
C26B N1B Cr1 99.8(6) . . ?
C28B N1B Cr1 118.3(5) . . ?
C24B N1B Cr1 108.7(5) . . ?
O10 N2 O9 122.7(3) . . ?
O10 N2 O8 120.9(3) . . ?
O9 N2 O8 116.4(2) . . ?
O3 C12 O4 125.4(3) . . ?
O3 C12 C13 118.1(2) . . ?
O4 C12 C13 116.5(2) . . ?
C17 C13 C14 107.8(2) . . ?
C17 C13 C12 126.8(2) . . ?
C14 C13 C12 125.4(2) . . ?
C17 C13 Fe2 69.86(16) . . ?
C14 C13 Fe2 69.90(15) . . ?
C12 C13 Fe2 123.8(2) . . ?
C15 C14 C13 108.1(2) . . ?
C15 C14 Fe2 70.41(16) . . ?
C13 C14 Fe2 68.95(16) . . ?
C15 C14 H14A 126 . . ?
C13 C14 H14A 126 . . ?
Fe2 C14 H14A 126.3 . . ?
C14 C15 C16 108.2(3) . . ?
C14 C15 Fe2 69.27(17) . . ?
C16 C15 Fe2 69.72(18) . . ?
C14 C15 H15A 125.9 . . ?
C16 C15 H15A 125.9 . . ?
Fe2 C15 H15A 126.7 . . ?
C15 C16 C17 108.4(3) . . ?
C15 C16 Fe2 69.87(18) . . ?
C17 C16 Fe2 69.12(18) . . ?
C15 C16 H16A 125.8 . . ?
C17 C16 H16A 125.8 . . ?
Fe2 C16 H16A 126.8 . . ?
C16 C17 C13 107.5(3) . . ?
C16 C17 Fe2 70.24(18) . . ?
C13 C17 Fe2 69.05(16) . . ?
C16 C17 H17A 126.2 . . ?
C13 C17 H17A 126.2 . . ?
Fe2 C17 H17A 126.1 . . ?
C22 C18 C19 108.0(4) . . ?
C22 C18 Fe2 69.4(2) . . ?
C19 C18 Fe2 69.9(2) . . ?
C22 C18 H18A 126 . . ?
C19 C18 H18A 126 . . ?
Fe2 C18 H18A 126.3 . . ?
C20 C19 C18 107.7(4) . . ?
C20 C19 Fe2 69.7(2) . . ?
C18 C19 Fe2 69.6(2) . . ?
C20 C19 H19A 126.2 . . ?
C18 C19 H19A 126.2 . . ?
Fe2 C19 H19A 126.1 . . ?
C19 C20 C21 108.7(4) . . ?
C19 C20 Fe2 70.2(2) . . ?
C21 C20 Fe2 69.3(2) . . ?
C19 C20 H20A 125.6 . . ?
C21 C20 H20A 125.6 . . ?
Fe2 C20 H20A 126.5 . . ?
C20 C21 C22 107.3(4) . . ?
C20 C21 Fe2 70.2(2) . . ?
C22 C21 Fe2 69.7(2) . . ?
C20 C21 H21A 126.3 . . ?
C22 C21 H21A 126.3 . . ?
Fe2 C21 H21A 125.3 . . ?
C18 C22 C21 108.2(4) . . ?
C18 C22 Fe2 70.2(2) . . ?
C21 C22 Fe2 69.5(2) . . ?
C18 C22 H22A 125.9 . . ?
C21 C22 H22A 125.9 . . ?
Fe2 C22 H22A 126 . . ?
O5 C23 C24 112.2(9) . . ?
O5 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
O5 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N1 C24 C23 109.1(6) . . ?
N1 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
N1 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O6 C25 C26 108.0(4) . . ?
O6 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
O6 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C25 C26 N1 106.8(5) . . ?
C25 C26 H26A 110.4 . . ?
N1 C26 H26A 110.4 . . ?
C25 C26 H26B 110.4 . . ?
N1 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
O7 C27 C28 111.4(5) . . ?
O7 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
O7 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108 . . ?
N1 C28 C27 117.0(4) . . ?
N1 C28 H28A 108 . . ?
C27 C28 H28A 108 . . ?
N1 C28 H28B 108 . . ?
C27 C28 H28B 108 . . ?
H28A C28 H28B 107.3 . . ?
C30 C29 C34 121.3(9) . . ?
C30 C29 C35 115.9(9) . . ?
C34 C29 C35 120.6(7) . . ?
C29 C30 C31 121.2(10) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C32 C31 C30 110.5(7) . . ?
C32 C31 H31A 124.8 . . ?
C30 C31 H31A 124.8 . . ?
C33 C32 C31 119.4(7) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C32 C33 C34 120.2(8) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C29 C34 C33 119.5(7) . . ?
C29 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 C23B C24B 109.0(9) . . ?
O5 C23B H23C 109.9 . . ?
C24B C23B H23C 109.9 . . ?
O5 C23B H23D 109.9 . . ?
C24B C23B H23D 109.9 . . ?
H23C C23B H23D 108.3 . . ?
N1B C24B C23B 109.0(8) . . ?
N1B C24B H24C 109.9 . . ?
C23B C24B H24C 109.9 . . ?
N1B C24B H24D 109.9 . . ?
C23B C24B H24D 109.9 . . ?
H24C C24B H24D 108.3 . . ?
O6 C25B C26B 106.1(6) . . ?
O6 C25B H25C 110.5 . . ?
C26B C25B H25C 110.5 . . ?
O6 C25B H25D 110.5 . . ?
C26B C25B H25D 110.5 . . ?
H25C C25B H25D 108.7 . . ?
N1B C26B C25B 111.7(8) . . ?
N1B C26B H26C 109.3 . . ?
C25B C26B H26C 109.3 . . ?
N1B C26B H26D 109.3 . . ?
C25B C26B H26D 109.3 . . ?
H26C C26B H26D 107.9 . . ?
O7B C27B C28B 107.5(6) . . ?
O7B C27B H27C 110.2 . . ?
C28B C27B H27C 110.2 . . ?
O7B C27B H27D 110.2 . . ?
C28B C27B H27D 110.2 . . ?
H27C C27B H27D 108.5 . . ?
N1B C28B C27B 114.9(6) . . ?
N1B C28B H28C 108.5 . . ?
C27B C28B H28C 108.5 . . ?
N1B C28B H28D 108.5 . . ?
C27B C28B H28D 108.5 . . ?
H28C C28B H28D 107.5 . . ?
C34B C29B C30B 121.8(10) . . ?
C34B C29B H29A 119.1 . . ?
C30B C29B H29A 119.1 . . ?
C31B C30B C29B 96.8(8) . . ?
C31B C30B H30B 131.6 . . ?
C29B C30B H30B 131.6 . . ?
C30B C31B C32B 133.8(11) . . ?
C30B C31B C35B 106.1(10) . . ?
C32B C31B C35B 119.1(10) . . ?
C33B C32B C31B 120.4(12) . . ?
C33B C32B H32B 119.8 . . ?
C31B C32B H32B 119.8 . . ?
C32B C33B C34B 118.5(11) . . ?
C32B C33B H33B 120.7 . . ?
C34B C33B H33B 120.7 . . ?
C29B C34B C33B 123.2(10) . . ?
C29B C34B H34B 118.4 . . ?
C33B C34B H34B 118.4 . . ?
C31B C35B H35D 109.5 . . ?
C31B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C31B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C36 O12 C39 106.0(5) . . ?
O12 C36 C37 105.7(6) . . ?
O12 C36 H36A 110.6 . . ?
C37 C36 H36A 110.6 . . ?
O12 C36 H36B 110.6 . . ?
C37 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
C38 C37 C36 109.3(7) . . ?
C38 C37 H37A 109.8 . . ?
C36 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
C39 C38 C37 107.5(7) . . ?
C39 C38 H38A 110.2 . . ?
C37 C38 H38A 110.2 . . ?
C39 C38 H38B 110.2 . . ?
C37 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C38 C39 O12 110.7(7) . . ?
C38 C39 H39A 109.5 . . ?
O12 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
O12 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C39B O12B C36B 116.9(8) . . ?
O12B C36B C37B 102.9(6) . . ?
O12B C36B H36C 111.2 . . ?
C37B C36B H36C 111.2 . . ?
O12B C36B H36D 111.2 . . ?
C37B C36B H36D 111.2 . . ?
H36C C36B H36D 109.1 . . ?
C38B C37B C36B 102.6(7) . . ?
C38B C37B H37C 111.3 . . ?
C36B C37B H37C 111.3 . . ?
C38B C37B H37D 111.3 . . ?
C36B C37B H37D 111.3 . . ?
H37C C37B H37D 109.2 . . ?
C37B C38B C39B 108.1(8) . . ?
C37B C38B H38C 110.1 . . ?
C39B C38B H38C 110.1 . . ?
C37B C38B H38D 110.1 . . ?
C39B C38B H38D 110.1 . . ?
H38C C38B H38D 108.4 . . ?
O12B C39B C38B 105.1(9) . . ?
O12B C39B H39C 110.7 . . ?
C38B C39B H39C 110.7 . . ?
O12B C39B H39D 110.7 . . ?
C38B C39B H39D 110.7 . . ?
H39C C39B H39D 108.8 . . ?

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
O7 H1 O8 0.9 1.94 2.840(5) 178.4 4_575
O7B H1B O8 0.9 2.09 2.994(8) 179.2 4_575
O11 H2 O12 0.9 1.89 2.777(5) 166.1 3_666
O11 H2 O12B 0.9 1.92 2.781(6) 158.9 3_666


# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
