# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1519456'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

_audit_creation_date             2017-01-17T16:40:18-00:00
_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         'C20 H23 Cr Eu O11'
_chemical_formula_sum            'C20 H23 Cr Eu O11'
_chemical_formula_weight         643.34

#----------------------------------------------------------------------------#
#                   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                   6.4895(2)
_cell_length_b                   13.6285(5)
_cell_length_c                   15.0080(5)
_cell_angle_alpha                116.9370(10)
_cell_angle_beta                 99.2120(10)
_cell_angle_gamma                91.9390(10)
_cell_volume                     1159.51(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6666
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      31.99

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

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             636

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

_exptl_absorpt_coefficient_mu    3.205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.5738
_exptl_absorpt_correction_T_max  0.7465

#----------------------------------------------------------------------------#
#                   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  0.035
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_number            17561
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.761
_diffrn_reflns_theta_max         32.861
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.913
_reflns_Friedel_coverage         0
_reflns_number_total             7891
_reflns_number_gt                7012
_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  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   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)+(0.0330P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7891
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.961
_refine_diff_density_min         -1.737
_refine_diff_density_rms         0.15

#----------------------------------------------------------------------------#
#                   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'
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'
Eu Eu -0.1578 3.6682 '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
Eu1 Eu 0.23387(2) 0.47926(2) 0.17210(2) 0.01187(4) Uani 1 1 d . . . . .
Cr1 Cr 0.06491(7) 0.22257(4) 0.39046(3) 0.01607(9) Uani 1 1 d . . . . .
O1 O 0.3235(3) 0.46250(18) 0.32901(16) 0.0209(4) Uani 1 1 d . . . . .
O2 O -0.0114(3) 0.41605(18) 0.24950(15) 0.0187(4) Uani 1 1 d . . . . .
O3 O -0.0347(3) 0.35695(16) 0.03160(15) 0.0168(4) Uani 1 1 d . . . . .
O4 O 0.3347(3) 0.30192(17) 0.11475(17) 0.0215(4) Uani 1 1 d . . . . .
O5 O -0.0290(3) 0.59967(16) 0.17835(16) 0.0203(4) Uani 1 1 d . . . . .
O6 O 0.3790(3) 0.66282(17) 0.29172(16) 0.0217(4) Uani 1 1 d . . . . .
O7 O 0.2934(4) 0.5251(2) 0.03642(19) 0.0274(5) Uani 1 1 d . . . . .
H1 H 0.21499 0.571076 0.021805 0.033 Uiso 1 1 d R U . . .
H2A H 0.4254 0.518549 0.024955 0.033 Uiso 0.5 1 d R U P A 1
H2B H 0.2439 0.465969 -0.024545 0.033 Uiso 0.5 1 d R U P B 2
O8 O 0.6106(3) 0.48109(17) 0.17779(17) 0.0208(4) Uani 1 1 d . . . . .
H3 H 0.708436 0.449183 0.201865 0.025 Uiso 1 1 d R U . . .
H4 H 0.702936 0.527264 0.171505 0.025 Uiso 1 1 d R U . . .
O9 O 0.4409(4) 0.1041(2) 0.3321(2) 0.0460(7) Uani 1 1 d . . . . .
O10 O -0.1381(5) 0.0905(3) 0.1698(2) 0.0497(8) Uani 1 1 d . . . . .
O11 O -0.0991(5) 0.0292(2) 0.4144(2) 0.0480(8) Uani 1 1 d . . . . .
C1 C 0.1366(4) 0.4238(2) 0.3202(2) 0.0166(5) Uani 1 1 d . . . . .
C2 C 0.0878(4) 0.3884(2) 0.3965(2) 0.0161(5) Uani 1 1 d . . . . .
C3 C 0.2545(5) 0.3881(2) 0.4693(2) 0.0182(5) Uani 1 1 d . . . . .
H3A H 0.395295 0.407431 0.467636 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2142(5) 0.3594(2) 0.5445(2) 0.0223(6) Uani 1 1 d . . . . .
H4A H 0.326465 0.361034 0.594516 0.027 Uiso 1 1 calc R U . . .
C5 C 0.0057(5) 0.3283(2) 0.5446(2) 0.0229(6) Uani 1 1 d . . . . .
H5A H -0.02252 0.306962 0.593979 0.027 Uiso 1 1 calc R U . . .
C6 C -0.1619(5) 0.3285(3) 0.4724(2) 0.0225(6) Uani 1 1 d . . . . .
H6A H -0.302414 0.309206 0.474529 0.027 Uiso 1 1 calc R U . . .
C7 C -0.1222(5) 0.3570(2) 0.3977(2) 0.0186(5) Uani 1 1 d . . . . .
H7A H -0.235155 0.355336 0.347975 0.022 Uiso 1 1 calc R U . . .
C8 C -0.3122(5) 0.2109(3) -0.0646(3) 0.0251(6) Uani 1 1 d . . . . .
H8A H -0.337402 0.130367 -0.091133 0.038 Uiso 1 1 calc R U . . .
H8B H -0.328823 0.228584 -0.121585 0.038 Uiso 1 1 calc R U . . .
H8C H -0.413474 0.246502 -0.021444 0.038 Uiso 1 1 calc R U . . .
C9 C -0.0928(4) 0.2525(2) -0.0028(2) 0.0178(5) Uani 1 1 d . . . . .
C10 C 0.0304(5) 0.1786(2) 0.0131(2) 0.0227(6) Uani 1 1 d . . . . .
H10A H -0.029718 0.103486 -0.016855 0.027 Uiso 1 1 calc R U . . .
C11 C 0.2360(5) 0.2056(2) 0.0698(2) 0.0184(5) Uani 1 1 d . . . . .
C12 C 0.3515(5) 0.1160(3) 0.0796(3) 0.0288(7) Uani 1 1 d . . . . .
H12A H 0.292976 0.043964 0.021549 0.043 Uiso 1 1 calc R U . . .
H12B H 0.335665 0.115032 0.14308 0.043 Uiso 1 1 calc R U . . .
H12C H 0.500939 0.130553 0.080591 0.043 Uiso 1 1 calc R U . . .
C13 C -0.2286(5) 0.7424(3) 0.1796(3) 0.0267(7) Uani 1 1 d . . . . .
H13A H -0.224466 0.822679 0.221165 0.04 Uiso 1 1 calc R U . . .
H13B H -0.350496 0.704306 0.186972 0.04 Uiso 1 1 calc R U . . .
H13C H -0.239827 0.72479 0.10791 0.04 Uiso 1 1 calc R U . . .
C14 C -0.0315(4) 0.7051(2) 0.2144(2) 0.0168(5) Uani 1 1 d . . . . .
C15 C 0.1346(5) 0.7835(2) 0.2822(2) 0.0203(6) Uani 1 1 d . . . . .
H15A H 0.115625 0.859416 0.305199 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3294(5) 0.7595(2) 0.3196(2) 0.0196(5) Uani 1 1 d . . . . .
C17 C 0.4868(6) 0.8555(3) 0.3985(3) 0.0318(8) Uani 1 1 d . . . . .
H17A H 0.488257 0.915773 0.379975 0.048 Uiso 1 1 calc R U . . .
H17B H 0.627038 0.831224 0.401667 0.048 Uiso 1 1 calc R U . . .
H17C H 0.447378 0.881831 0.465295 0.048 Uiso 1 1 calc R U . . .
C18 C 0.2993(5) 0.1522(3) 0.3560(3) 0.0263(7) Uani 1 1 d . . . . .
C19 C -0.0602(5) 0.1430(3) 0.2542(3) 0.0286(7) Uani 1 1 d . . . . .
C20 C -0.0340(5) 0.1037(3) 0.4056(3) 0.0271(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
Eu1 O4 2.326(2) . ?
Eu1 O6 2.366(2) . ?
Eu1 O3 2.388(2) . ?
Eu1 O5 2.3904(19) . ?
Eu1 O8 2.432(2) . ?
Eu1 O1 2.448(2) . ?
Eu1 O2 2.456(2) . ?
Eu1 O7 2.465(2) . ?
Eu1 C1 2.801(3) . ?
Cr1 C20 1.843(3) . ?
Cr1 C18 1.844(3) . ?
Cr1 C19 1.848(3) . ?
Cr1 C7 2.204(3) . ?
Cr1 C6 2.209(3) . ?
Cr1 C5 2.209(3) . ?
Cr1 C2 2.219(3) . ?
Cr1 C3 2.220(3) . ?
Cr1 C4 2.240(3) . ?
O1 C1 1.268(3) . ?
O2 C1 1.274(3) . ?
O3 C9 1.292(3) . ?
O4 C11 1.262(3) . ?
O5 C14 1.287(3) . ?
O6 C16 1.260(3) . ?
O7 H1 0.8999 . ?
O7 H2A 0.9 . ?
O7 H2B 0.9 . ?
O8 H3 0.9 . ?
O8 H4 0.9 . ?
O9 C18 1.156(4) . ?
O10 C19 1.150(4) . ?
O11 C20 1.156(4) . ?
C1 C2 1.500(4) . ?
C2 C3 1.411(4) . ?
C2 C7 1.420(4) . ?
C3 C4 1.408(4) . ?
C3 H3A 0.95 . ?
C4 C5 1.404(4) . ?
C4 H4A 0.95 . ?
C5 C6 1.408(5) . ?
C5 H5A 0.95 . ?
C6 C7 1.399(4) . ?
C6 H6A 0.95 . ?
C7 H7A 0.95 . ?
C8 C9 1.502(4) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.386(4) . ?
C10 C11 1.399(4) . ?
C10 H10A 0.95 . ?
C11 C12 1.505(4) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.496(4) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C15 1.388(4) . ?
C15 C16 1.410(4) . ?
C15 H15A 0.95 . ?
C16 C17 1.509(4) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 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
O4 Eu1 O6 137.70(7) . . ?
O4 Eu1 O3 73.05(7) . . ?
O6 Eu1 O3 148.76(7) . . ?
O4 Eu1 O5 150.52(7) . . ?
O6 Eu1 O5 71.50(7) . . ?
O3 Eu1 O5 78.59(7) . . ?
O4 Eu1 O8 68.25(7) . . ?
O6 Eu1 O8 75.12(7) . . ?
O3 Eu1 O8 125.91(7) . . ?
O5 Eu1 O8 138.22(7) . . ?
O4 Eu1 O1 77.01(8) . . ?
O6 Eu1 O1 78.48(7) . . ?
O3 Eu1 O1 122.78(7) . . ?
O5 Eu1 O1 113.12(7) . . ?
O8 Eu1 O1 83.36(7) . . ?
O4 Eu1 O2 84.73(7) . . ?
O6 Eu1 O2 107.42(7) . . ?
O3 Eu1 O2 75.57(7) . . ?
O5 Eu1 O2 80.55(7) . . ?
O8 Eu1 O2 134.08(7) . . ?
O1 Eu1 O2 53.90(7) . . ?
O4 Eu1 O7 102.14(8) . . ?
O6 Eu1 O7 87.90(8) . . ?
O3 Eu1 O7 77.65(8) . . ?
O5 Eu1 O7 79.09(7) . . ?
O8 Eu1 O7 75.26(7) . . ?
O1 Eu1 O7 157.04(8) . . ?
O2 Eu1 O7 148.99(7) . . ?
O4 Eu1 C1 78.63(8) . . ?
O6 Eu1 C1 94.12(8) . . ?
O3 Eu1 C1 98.97(8) . . ?
O5 Eu1 C1 98.30(8) . . ?
O8 Eu1 C1 108.54(8) . . ?
O1 Eu1 C1 26.90(7) . . ?
O2 Eu1 C1 27.05(7) . . ?
O7 Eu1 C1 176.04(8) . . ?
C20 Cr1 C18 87.79(15) . . ?
C20 Cr1 C19 87.07(16) . . ?
C18 Cr1 C19 86.96(14) . . ?
C20 Cr1 C7 123.53(13) . . ?
C18 Cr1 C7 147.93(13) . . ?
C19 Cr1 C7 87.87(13) . . ?
C20 Cr1 C6 93.21(13) . . ?
C18 Cr1 C6 164.75(14) . . ?
C19 Cr1 C6 108.28(13) . . ?
C7 Cr1 C6 36.97(11) . . ?
C20 Cr1 C5 86.48(13) . . ?
C18 Cr1 C5 127.90(14) . . ?
C19 Cr1 C5 144.17(14) . . ?
C7 Cr1 C5 66.94(11) . . ?
C6 Cr1 C5 37.17(12) . . ?
C20 Cr1 C2 159.85(13) . . ?
C18 Cr1 C2 112.10(13) . . ?
C19 Cr1 C2 96.86(13) . . ?
C7 Cr1 C2 37.45(10) . . ?
C6 Cr1 C2 66.76(11) . . ?
C5 Cr1 C2 78.77(11) . . ?
C20 Cr1 C3 144.80(13) . . ?
C18 Cr1 C3 91.73(13) . . ?
C19 Cr1 C3 128.07(14) . . ?
C7 Cr1 C3 67.17(11) . . ?
C6 Cr1 C3 78.71(11) . . ?
C5 Cr1 C3 66.35(11) . . ?
C2 Cr1 C3 37.07(10) . . ?
C20 Cr1 C4 108.57(13) . . ?
C18 Cr1 C4 98.59(13) . . ?
C19 Cr1 C4 163.49(14) . . ?
C7 Cr1 C4 79.15(11) . . ?
C6 Cr1 C4 66.67(12) . . ?
C5 Cr1 C4 36.79(12) . . ?
C2 Cr1 C4 66.64(11) . . ?
C3 Cr1 C4 36.80(11) . . ?
C1 O1 Eu1 92.26(17) . . ?
C1 O2 Eu1 91.77(16) . . ?
C9 O3 Eu1 130.19(18) . . ?
C11 O4 Eu1 134.13(18) . . ?
C14 O5 Eu1 135.75(18) . . ?
C16 O6 Eu1 137.95(19) . . ?
Eu1 O7 H1 120.7 . . ?
Eu1 O7 H2A 112.9 . . ?
H1 O7 H2A 121 . . ?
Eu1 O7 H2B 108.9 . . ?
H1 O7 H2B 93.8 . . ?
Eu1 O8 H3 132.2 . . ?
Eu1 O8 H4 130.6 . . ?
H3 O8 H4 95.6 . . ?
O1 C1 O2 121.9(3) . . ?
O1 C1 C2 119.0(3) . . ?
O2 C1 C2 119.2(3) . . ?
O1 C1 Eu1 60.84(14) . . ?
O2 C1 Eu1 61.19(14) . . ?
C2 C1 Eu1 177.11(19) . . ?
C3 C2 C7 119.6(3) . . ?
C3 C2 C1 119.0(3) . . ?
C7 C2 C1 121.3(2) . . ?
C3 C2 Cr1 71.50(16) . . ?
C7 C2 Cr1 70.67(16) . . ?
C1 C2 Cr1 130.94(19) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 Cr1 72.36(17) . . ?
C2 C3 Cr1 71.43(16) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
Cr1 C3 H3A 128.9 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 Cr1 70.40(17) . . ?
C3 C4 Cr1 70.85(16) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
Cr1 C4 H4A 130.9 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 Cr1 72.81(17) . . ?
C6 C5 Cr1 71.41(17) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
Cr1 C5 H5A 128.4 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 Cr1 71.32(17) . . ?
C5 C6 Cr1 71.42(17) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
Cr1 C6 H6A 129.9 . . ?
C6 C7 C2 119.6(3) . . ?
C6 C7 Cr1 71.72(17) . . ?
C2 C7 Cr1 71.88(16) . . ?
C6 C7 H7A 120.2 . . ?
C2 C7 H7A 120.2 . . ?
Cr1 C7 H7A 128.4 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 125.2(3) . . ?
O3 C9 C8 115.7(3) . . ?
C10 C9 C8 119.0(3) . . ?
C9 C10 C11 125.4(3) . . ?
C9 C10 H10A 117.3 . . ?
C11 C10 H10A 117.3 . . ?
O4 C11 C10 124.3(3) . . ?
O4 C11 C12 116.3(3) . . ?
C10 C11 C12 119.4(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 C15 124.2(3) . . ?
O5 C14 C13 116.4(3) . . ?
C15 C14 C13 119.5(3) . . ?
C14 C15 C16 125.1(3) . . ?
C14 C15 H15A 117.4 . . ?
C16 C15 H15A 117.4 . . ?
O6 C16 C15 124.0(3) . . ?
O6 C16 C17 118.2(3) . . ?
C15 C16 C17 117.9(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9 C18 Cr1 177.2(3) . . ?
O10 C19 Cr1 177.8(3) . . ?
O11 C20 Cr1 179.0(3) . . ?

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 O3 0.9 1.86 2.750(3) 169.4 2_565
O7 H2B O5 0.9 2.26 3.048(3) 146.7 2_565
O7 H2A O7 0.9 2.16 3.040(4) 167 2_665
O8 H3 O2 0.9 1.99 2.851(3) 160 1_655
O8 H4 O5 0.9 1.94 2.794(3) 158.9 1_655
C4 H4A O6 0.95 2.48 3.428(4) 171.9 2_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_3a
_database_code_depnum_ccdc_archive 'CCDC 1519458'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

_audit_creation_date             2017-01-17T19:16:08-00:00
_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         'C20 H23 Cr O11 Tb'
_chemical_formula_sum            'C20 H23 Cr O11 Tb'
_chemical_formula_weight         650.3

#----------------------------------------------------------------------------#
#                   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                   6.4691(3)
_cell_length_b                   13.6049(6)
_cell_length_c                   14.9858(7)
_cell_angle_alpha                116.9850(10)
_cell_angle_beta                 99.0760(10)
_cell_angle_gamma                91.9810(10)
_cell_volume                     1152.13(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7989
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      30.47

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             640

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

_exptl_absorpt_coefficient_mu    3.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.4892
_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  0.0295
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_number            15965
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.764
_diffrn_reflns_theta_max         30.543
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_reflns_Friedel_coverage         0
_reflns_number_total             6885
_reflns_number_gt                6241
_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  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   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] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6885
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.066
_refine_ls_wR_factor_gt          0.063
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_restrained_S_all      0.857
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.536
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.115

#----------------------------------------------------------------------------#
#                   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'
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'
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 0.23283(2) 0.47924(2) 0.17157(2) 0.01293(4) Uani 1 1 d . . . . .
Cr1 Cr 0.06549(6) 0.22257(3) 0.38968(3) 0.01670(8) Uani 1 1 d . . . . .
O1 O 0.3243(3) 0.46334(16) 0.32774(14) 0.0219(4) Uani 1 1 d . . . . .
O2 O -0.0103(3) 0.41655(15) 0.24837(14) 0.0197(4) Uani 1 1 d . . . . .
O3 O -0.0340(3) 0.35823(14) 0.03199(13) 0.0174(3) Uani 1 1 d . . . . .
O4 O 0.3327(3) 0.30346(15) 0.11537(15) 0.0225(4) Uani 1 1 d . . . . .
O5 O -0.0288(3) 0.59823(15) 0.17746(14) 0.0216(4) Uani 1 1 d . . . . .
O6 O 0.3796(3) 0.66086(15) 0.29019(15) 0.0226(4) Uani 1 1 d . . . . .
O7 O 0.2921(4) 0.5246(2) 0.03762(17) 0.0270(4) Uani 1 1 d . . . . .
H1 H 0.220(6) 0.569(3) 0.023(3) 0.032 Uiso 1 1 d . U . . .
H2A H 0.397(12) 0.520(7) 0.028(6) 0.032 Uiso 0.5 1 d . U P A 1
H2B H 0.257(11) 0.461(6) -0.020(6) 0.032 Uiso 0.5 1 d . U P B 2
O8 O 0.6070(3) 0.48044(17) 0.17612(16) 0.0228(4) Uani 1 1 d . . . . .
H3 H 0.662(6) 0.436(3) 0.181(3) 0.027 Uiso 1 1 d . U . . .
H4 H 0.700(6) 0.523(3) 0.184(3) 0.027 Uiso 1 1 d . U . . .
O9 O 0.4415(4) 0.1027(2) 0.3307(2) 0.0467(6) Uani 1 1 d . . . . .
O10 O -0.1391(4) 0.0894(2) 0.16885(18) 0.0499(7) Uani 1 1 d . . . . .
O11 O -0.0991(5) 0.0294(2) 0.4143(2) 0.0494(7) Uani 1 1 d . . . . .
C1 C 0.1378(4) 0.4239(2) 0.31843(19) 0.0174(4) Uani 1 1 d . . . . .
C2 C 0.0889(4) 0.3884(2) 0.39498(18) 0.0164(4) Uani 1 1 d . . . . .
C3 C 0.2552(4) 0.3885(2) 0.46825(19) 0.0190(5) Uani 1 1 d . . . . .
H3A H 0.396425 0.408286 0.466735 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2149(4) 0.3598(2) 0.54365(19) 0.0226(5) Uani 1 1 d . . . . .
H4A H 0.327845 0.361304 0.593344 0.027 Uiso 1 1 calc R U . . .
C5 C 0.0064(5) 0.3291(2) 0.5446(2) 0.0239(5) Uani 1 1 d . . . . .
H5A H -0.02154 0.308232 0.594515 0.029 Uiso 1 1 calc R U . . .
C6 C -0.1630(4) 0.3288(2) 0.4718(2) 0.0227(5) Uani 1 1 d . . . . .
H6A H -0.303999 0.309209 0.47375 0.027 Uiso 1 1 calc R U . . .
C7 C -0.1220(4) 0.3574(2) 0.3971(2) 0.0201(5) Uani 1 1 d . . . . .
H7A H -0.23521 0.356059 0.34767 0.024 Uiso 1 1 calc R U . . .
C8 C -0.3132(4) 0.2120(2) -0.0648(2) 0.0279(6) Uani 1 1 d . . . . .
H8A H -0.33951 0.131436 -0.090922 0.042 Uiso 1 1 calc R U . . .
H8B H -0.328111 0.229083 -0.122257 0.042 Uiso 1 1 calc R U . . .
H8C H -0.415176 0.248431 -0.022024 0.042 Uiso 1 1 calc R U . . .
C9 C -0.0930(4) 0.2536(2) -0.00234(19) 0.0195(5) Uani 1 1 d . . . . .
C10 C 0.0296(4) 0.1793(2) 0.0138(2) 0.0238(5) Uani 1 1 d . . . . .
H10A H -0.030705 0.104079 -0.016086 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2353(4) 0.2069(2) 0.0706(2) 0.0203(5) Uani 1 1 d . . . . .
C12 C 0.3513(5) 0.1166(2) 0.0801(3) 0.0300(6) Uani 1 1 d . . . . .
H12A H 0.300321 0.045409 0.019228 0.045 Uiso 1 1 calc R U . . .
H12B H 0.326235 0.111587 0.140766 0.045 Uiso 1 1 calc R U . . .
H12C H 0.502797 0.134289 0.086408 0.045 Uiso 1 1 calc R U . . .
C13 C -0.2293(4) 0.7418(2) 0.1796(2) 0.0267(6) Uani 1 1 d . . . . .
H13A H -0.222214 0.822676 0.219143 0.04 Uiso 1 1 calc R U . . .
H13B H -0.350754 0.706235 0.190226 0.04 Uiso 1 1 calc R U . . .
H13C H -0.244435 0.72101 0.106919 0.04 Uiso 1 1 calc R U . . .
C14 C -0.0305(4) 0.7042(2) 0.21405(19) 0.0183(5) Uani 1 1 d . . . . .
C15 C 0.1345(4) 0.7826(2) 0.2823(2) 0.0222(5) Uani 1 1 d . . . . .
H15A H 0.115009 0.858659 0.306191 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3297(4) 0.7579(2) 0.31906(19) 0.0201(5) Uani 1 1 d . . . . .
C17 C 0.4879(5) 0.8533(2) 0.3985(2) 0.0329(7) Uani 1 1 d . . . . .
H17A H 0.490042 0.914207 0.380635 0.049 Uiso 1 1 calc R U . . .
H17B H 0.628167 0.828586 0.401194 0.049 Uiso 1 1 calc R U . . .
H17C H 0.44819 0.879143 0.465337 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3006(4) 0.1518(2) 0.3550(2) 0.0262(6) Uani 1 1 d . . . . .
C19 C -0.0604(5) 0.1423(2) 0.2531(2) 0.0279(6) Uani 1 1 d . . . . .
C20 C -0.0335(5) 0.1039(2) 0.4058(2) 0.0275(6) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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 O4 2.3015(18) . ?
Tb1 O6 2.3423(18) . ?
Tb1 O5 2.3665(18) . ?
Tb1 O3 2.3674(17) . ?
Tb1 O8 2.4102(19) . ?
Tb1 O2 2.4279(17) . ?
Tb1 O1 2.4302(18) . ?
Tb1 O7 2.430(2) . ?
Tb1 C1 2.772(2) . ?
Cr1 C18 1.846(3) . ?
Cr1 C20 1.846(3) . ?
Cr1 C19 1.851(3) . ?
Cr1 C7 2.204(3) . ?
Cr1 C6 2.212(3) . ?
Cr1 C5 2.214(3) . ?
Cr1 C2 2.221(2) . ?
Cr1 C3 2.221(2) . ?
Cr1 C4 2.238(3) . ?
O1 C1 1.264(3) . ?
O2 C1 1.269(3) . ?
O3 C9 1.294(3) . ?
O4 C11 1.258(3) . ?
O5 C14 1.290(3) . ?
O6 C16 1.260(3) . ?
O7 H1 0.85(4) . ?
O7 H2A 0.71(7) . ?
O7 H2B 0.88(8) . ?
O8 H3 0.73(4) . ?
O8 H4 0.77(4) . ?
O9 C18 1.155(4) . ?
O10 C19 1.149(4) . ?
O11 C20 1.153(4) . ?
C1 C2 1.502(3) . ?
C2 C3 1.410(3) . ?
C2 C7 1.424(3) . ?
C3 C4 1.408(4) . ?
C3 H3A 0.95 . ?
C4 C5 1.403(4) . ?
C4 H4A 0.95 . ?
C5 C6 1.418(4) . ?
C5 H5A 0.95 . ?
C6 C7 1.399(4) . ?
C6 H6A 0.95 . ?
C7 H7A 0.95 . ?
C8 C9 1.506(4) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.387(4) . ?
C10 C11 1.398(4) . ?
C10 H10A 0.95 . ?
C11 C12 1.511(4) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.503(3) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C15 1.382(4) . ?
C15 C16 1.410(4) . ?
C15 H15A 0.95 . ?
C16 C17 1.507(4) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 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
O4 Tb1 O6 137.14(6) . . ?
O4 Tb1 O5 150.39(6) . . ?
O6 Tb1 O5 72.16(6) . . ?
O4 Tb1 O3 73.33(6) . . ?
O6 Tb1 O3 149.00(6) . . ?
O5 Tb1 O3 78.26(6) . . ?
O4 Tb1 O8 68.18(7) . . ?
O6 Tb1 O8 74.86(7) . . ?
O5 Tb1 O8 138.41(7) . . ?
O3 Tb1 O8 125.65(7) . . ?
O4 Tb1 O2 84.45(6) . . ?
O6 Tb1 O2 107.67(7) . . ?
O5 Tb1 O2 80.60(6) . . ?
O3 Tb1 O2 75.74(6) . . ?
O8 Tb1 O2 134.14(6) . . ?
O4 Tb1 O1 76.77(7) . . ?
O6 Tb1 O1 78.05(7) . . ?
O5 Tb1 O1 113.41(7) . . ?
O3 Tb1 O1 123.37(6) . . ?
O8 Tb1 O1 83.18(7) . . ?
O2 Tb1 O1 54.28(6) . . ?
O4 Tb1 O7 102.45(7) . . ?
O6 Tb1 O7 87.86(8) . . ?
O5 Tb1 O7 79.02(7) . . ?
O3 Tb1 O7 77.49(7) . . ?
O8 Tb1 O7 75.09(7) . . ?
O2 Tb1 O7 149.06(7) . . ?
O1 Tb1 O7 156.60(7) . . ?
O4 Tb1 C1 78.16(7) . . ?
O6 Tb1 C1 94.16(7) . . ?
O5 Tb1 C1 98.62(7) . . ?
O3 Tb1 C1 99.27(7) . . ?
O8 Tb1 C1 108.45(7) . . ?
O2 Tb1 C1 27.22(7) . . ?
O1 Tb1 C1 27.11(7) . . ?
O7 Tb1 C1 176.28(7) . . ?
C18 Cr1 C20 87.74(13) . . ?
C18 Cr1 C19 86.99(13) . . ?
C20 Cr1 C19 87.22(14) . . ?
C18 Cr1 C7 148.02(12) . . ?
C20 Cr1 C7 123.53(12) . . ?
C19 Cr1 C7 88.01(11) . . ?
C18 Cr1 C6 164.86(12) . . ?
C20 Cr1 C6 93.03(12) . . ?
C19 Cr1 C6 108.16(12) . . ?
C7 Cr1 C6 36.93(9) . . ?
C18 Cr1 C5 127.78(12) . . ?
C20 Cr1 C5 86.22(11) . . ?
C19 Cr1 C5 144.22(12) . . ?
C7 Cr1 C5 66.96(10) . . ?
C6 Cr1 C5 37.36(10) . . ?
C18 Cr1 C2 112.03(11) . . ?
C20 Cr1 C2 159.94(11) . . ?
C19 Cr1 C2 96.82(11) . . ?
C7 Cr1 C2 37.54(9) . . ?
C6 Cr1 C2 67.02(9) . . ?
C5 Cr1 C2 79.02(9) . . ?
C18 Cr1 C3 91.86(11) . . ?
C20 Cr1 C3 144.61(12) . . ?
C19 Cr1 C3 128.12(12) . . ?
C7 Cr1 C3 67.02(10) . . ?
C6 Cr1 C3 78.79(10) . . ?
C5 Cr1 C3 66.35(10) . . ?
C2 Cr1 C3 37.02(9) . . ?
C18 Cr1 C4 98.61(11) . . ?
C20 Cr1 C4 108.33(12) . . ?
C19 Cr1 C4 163.57(12) . . ?
C7 Cr1 C4 79.05(10) . . ?
C6 Cr1 C4 66.79(10) . . ?
C5 Cr1 C4 36.73(10) . . ?
C2 Cr1 C4 66.75(9) . . ?
C3 Cr1 C4 36.83(9) . . ?
C1 O1 Tb1 91.71(15) . . ?
C1 O2 Tb1 91.69(14) . . ?
C9 O3 Tb1 130.05(16) . . ?
C11 O4 Tb1 134.54(17) . . ?
C14 O5 Tb1 135.33(16) . . ?
C16 O6 Tb1 137.73(17) . . ?
Tb1 O7 H1 122(2) . . ?
Tb1 O7 H2A 114(6) . . ?
H1 O7 H2A 118(7) . . ?
Tb1 O7 H2B 105(5) . . ?
H1 O7 H2B 102(5) . . ?
Tb1 O8 H3 121(3) . . ?
Tb1 O8 H4 136(3) . . ?
H3 O8 H4 102(4) . . ?
O1 C1 O2 122.1(2) . . ?
O1 C1 C2 118.8(2) . . ?
O2 C1 C2 119.1(2) . . ?
O1 C1 Tb1 61.18(13) . . ?
O2 C1 Tb1 61.09(12) . . ?
C2 C1 Tb1 177.23(17) . . ?
C3 C2 C7 119.1(2) . . ?
C3 C2 C1 119.3(2) . . ?
C7 C2 C1 121.6(2) . . ?
C3 C2 Cr1 71.49(14) . . ?
C7 C2 Cr1 70.59(14) . . ?
C1 C2 Cr1 131.29(17) . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 Cr1 72.24(15) . . ?
C2 C3 Cr1 71.49(14) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
Cr1 C3 H3A 129.2 . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 Cr1 70.73(15) . . ?
C3 C4 Cr1 70.93(14) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
Cr1 C4 H4A 130.6 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 Cr1 72.54(15) . . ?
C6 C5 Cr1 71.25(15) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
Cr1 C5 H5A 128.8 . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 Cr1 71.20(14) . . ?
C5 C6 Cr1 71.39(15) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
Cr1 C6 H6A 129.8 . . ?
C6 C7 C2 120.2(2) . . ?
C6 C7 Cr1 71.87(15) . . ?
C2 C7 Cr1 71.87(14) . . ?
C6 C7 H7A 119.9 . . ?
C2 C7 H7A 119.9 . . ?
Cr1 C7 H7A 128.7 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 125.3(2) . . ?
O3 C9 C8 115.7(2) . . ?
C10 C9 C8 119.1(2) . . ?
C9 C10 C11 124.9(2) . . ?
C9 C10 H10A 117.5 . . ?
C11 C10 H10A 117.5 . . ?
O4 C11 C10 124.1(2) . . ?
O4 C11 C12 116.8(2) . . ?
C10 C11 C12 119.1(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 C15 124.5(2) . . ?
O5 C14 C13 116.1(2) . . ?
C15 C14 C13 119.4(2) . . ?
C14 C15 C16 124.8(2) . . ?
C14 C15 H15A 117.6 . . ?
C16 C15 H15A 117.6 . . ?
O6 C16 C15 124.1(2) . . ?
O6 C16 C17 117.9(2) . . ?
C15 C16 C17 118.0(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9 C18 Cr1 176.7(3) . . ?
O10 C19 Cr1 177.7(3) . . ?
O11 C20 Cr1 178.5(3) . . ?

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 O3 0.85(4) 1.91(4) 2.750(3) 169(3) 2_565
O7 H2B O5 0.88(8) 2.35(7) 3.044(3) 136(6) 2_565
O7 H2A O7 0.71(7) 2.36(7) 3.058(4) 168(8) 2_665
O8 H3 O2 0.73(4) 2.28(4) 2.866(3) 138(4) 1_655
O8 H4 O5 0.77(4) 2.04(4) 2.795(3) 164(4) 1_655


# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1519453'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

_audit_creation_date             2016-02-02T19:15:17-00:00
_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         'C20 H21 Cr Dy O10'
_chemical_formula_sum            'C20 H21 Cr Dy O10'
_chemical_formula_weight         635.87

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.2279(7)
_cell_length_b                   10.5289(3)
_cell_length_c                   18.9114(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.0750(10)
_cell_angle_gamma                90
_cell_volume                     4613.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5029
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      26.84

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

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2488

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

_exptl_absorpt_coefficient_mu    3.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.5928
_exptl_absorpt_correction_T_max  0.7457

#----------------------------------------------------------------------------#
#                   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  0.0724
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_number            27720
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.355
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             5701
_reflns_number_gt                4197
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5701
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0674
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.926
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.145

#----------------------------------------------------------------------------#
#                   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'
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'
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 0.25188(2) 0.59174(2) 0.23488(2) 0.01291(6) Uani 1 1 d . . . . .
Cr1 Cr 0.39427(3) 0.27799(6) 0.04399(3) 0.01849(15) Uani 1 1 d . . . . .
O1 O 0.27389(12) 0.4441(2) 0.15322(14) 0.0183(6) Uani 1 1 d . . . . .
O2 O 0.27256(12) 0.2425(2) 0.18910(14) 0.0192(6) Uani 1 1 d . . . . .
O3 O 0.32547(12) 0.7224(3) 0.20060(15) 0.0219(6) Uani 1 1 d . . . . .
O4 O 0.33718(12) 0.5251(3) 0.29562(14) 0.0200(6) Uani 1 1 d . . . . .
O5 O 0.21150(12) 0.7103(3) 0.14181(15) 0.0232(7) Uani 1 1 d . . . . .
O6 O 0.15681(12) 0.5256(3) 0.21679(15) 0.0225(7) Uani 1 1 d . . . . .
O7 O 0.45109(15) 0.5340(3) 0.0571(2) 0.0445(9) Uani 1 1 d . . . . .
O8 O 0.50184(14) 0.1749(4) -0.01394(19) 0.0475(10) Uani 1 1 d . . . . .
O9 O 0.44375(16) 0.2155(4) 0.19058(19) 0.0540(11) Uani 1 1 d . . . . .
O10 O 0.23259(12) 0.4417(2) 0.32396(14) 0.0193(6) Uani 1 1 d . . . . .
H1 H 0.2617 0.3841 0.3345 0.023 Uiso 1 1 d R U . . .
H2 H 0.209 0.3815 0.3052 0.023 Uiso 1 1 d R U . . .
C1 C 0.28270(16) 0.3273(4) 0.1446(2) 0.0141(8) Uani 1 1 d . . . . .
C2 C 0.30534(16) 0.2862(4) 0.0756(2) 0.0163(8) Uani 1 1 d . . . . .
C3 C 0.31150(17) 0.3762(4) 0.0219(2) 0.0177(9) Uani 1 1 d . . . . .
H3A H 0.3022 0.4627 0.0295 0.021 Uiso 1 1 calc R U . . .
C4 C 0.33162(18) 0.3375(4) -0.0434(2) 0.0244(10) Uani 1 1 d . . . . .
H4A H 0.3352 0.3975 -0.0804 0.029 Uiso 1 1 calc R U . . .
C5 C 0.34624(18) 0.2108(5) -0.0534(2) 0.0293(11) Uani 1 1 d . . . . .
H5A H 0.3608 0.1853 -0.0969 0.035 Uiso 1 1 calc R U . . .
C6 C 0.33984(18) 0.1206(4) -0.0001(2) 0.0254(10) Uani 1 1 d . . . . .
H6A H 0.3492 0.0341 -0.0079 0.03 Uiso 1 1 calc R U . . .
C7 C 0.31971(17) 0.1577(4) 0.0640(2) 0.0206(9) Uani 1 1 d . . . . .
H7A H 0.3156 0.0967 0.1003 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4093(2) 0.8025(4) 0.1522(3) 0.0314(11) Uani 1 1 d . . . . .
H8A H 0.4128 0.8834 0.1756 0.038 Uiso 1 1 d R U . . .
H8B H 0.4467 0.7707 0.1427 0.038 Uiso 1 1 d R U . . .
H8C H 0.3861 0.8103 0.1083 0.038 Uiso 1 1 d R U . . .
C9 C 0.37998(18) 0.7092(4) 0.1980(2) 0.0221(9) Uani 1 1 d . . . . .
C10 C 0.41203(18) 0.6163(4) 0.2348(2) 0.0276(11) Uani 1 1 d . . . . .
H10A H 0.4517 0.609 0.2261 0.033 Uiso 1 1 calc R U . . .
C11 C 0.39041(18) 0.5333(4) 0.2834(2) 0.0221(9) Uani 1 1 d . . . . .
C12 C 0.4309(2) 0.4464(5) 0.3255(3) 0.0403(13) Uani 1 1 d . . . . .
H12A H 0.4159 0.3614 0.3232 0.048 Uiso 1 1 d R U . . .
H12B H 0.434 0.4744 0.3739 0.048 Uiso 1 1 d R U . . .
H12C H 0.4685 0.4473 0.3074 0.048 Uiso 1 1 d R U . . .
C13 C 0.1629(2) 0.7907(5) 0.0380(2) 0.0388(13) Uani 1 1 d . . . . .
H13A H 0.1241 0.7923 0.0168 0.047 Uiso 1 1 d R U . . .
H13B H 0.1736 0.8748 0.0534 0.047 Uiso 1 1 d R U . . .
H13C H 0.1883 0.7643 0.0029 0.047 Uiso 1 1 d R U . . .
C14 C 0.1654(2) 0.7049(4) 0.1012(2) 0.0231(10) Uani 1 1 d . . . . .
C15 C 0.11842(19) 0.6269(4) 0.1126(2) 0.0237(10) Uani 1 1 d . . . . .
H15A H 0.0862 0.6293 0.0788 0.028 Uiso 1 1 calc R U . . .
C16 C 0.11585(18) 0.5455(4) 0.1705(2) 0.0220(10) Uani 1 1 d . . . . .
C17 C 0.06000(18) 0.4752(5) 0.1795(3) 0.0321(11) Uani 1 1 d . . . . .
H17A H 0.0678 0.3864 0.1868 0.039 Uiso 1 1 d R U . . .
H17B H 0.0347 0.4861 0.1376 0.039 Uiso 1 1 d R U . . .
H17C H 0.0417 0.5085 0.2195 0.039 Uiso 1 1 d R U . . .
C18 C 0.4291(2) 0.4352(4) 0.0519(2) 0.0281(11) Uani 1 1 d . . . . .
C19 C 0.4605(2) 0.2157(5) 0.0079(2) 0.0297(11) Uani 1 1 d . . . . .
C20 C 0.4252(2) 0.2389(5) 0.1345(2) 0.0300(11) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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 O2 2.242(3) 4 ?
Dy1 O1 2.275(3) . ?
Dy1 O5 2.302(3) . ?
Dy1 O6 2.318(3) . ?
Dy1 O3 2.322(3) . ?
Dy1 O4 2.327(3) . ?
Dy1 O10 2.375(3) . ?
Cr1 C18 1.844(5) . ?
Cr1 C19 1.847(5) . ?
Cr1 C20 1.855(5) . ?
Cr1 C2 2.193(4) . ?
Cr1 C3 2.197(4) . ?
Cr1 C7 2.200(4) . ?
Cr1 C5 2.200(4) . ?
Cr1 C6 2.212(4) . ?
Cr1 C4 2.214(4) . ?
O1 C1 1.258(4) . ?
O2 C1 1.260(4) . ?
O2 Dy1 2.242(3) 4_545 ?
O3 C9 1.278(5) . ?
O4 C11 1.277(5) . ?
O5 C14 1.274(5) . ?
O6 C16 1.263(5) . ?
O7 C18 1.160(5) . ?
O8 C19 1.155(5) . ?
O9 C20 1.142(5) . ?
O10 H1 0.9197 . ?
O10 H2 0.8951 . ?
C1 C2 1.505(5) . ?
C2 C3 1.404(5) . ?
C2 C7 1.414(5) . ?
C3 C4 1.412(6) . ?
C3 H3A 0.95 . ?
C4 C5 1.393(6) . ?
C4 H4A 0.95 . ?
C5 C6 1.400(6) . ?
C5 H5A 0.95 . ?
C6 C7 1.388(6) . ?
C6 H6A 0.95 . ?
C7 H7A 0.95 . ?
C8 C9 1.504(6) . ?
C8 H8A 0.9601 . ?
C8 H8B 0.9601 . ?
C8 H8C 0.96 . ?
C9 C10 1.386(6) . ?
C10 C11 1.388(6) . ?
C10 H10A 0.95 . ?
C11 C12 1.499(6) . ?
C12 H12A 0.9599 . ?
C12 H12B 0.96 . ?
C12 H12C 0.9602 . ?
C13 C14 1.496(6) . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 C15 1.394(6) . ?
C15 C16 1.396(6) . ?
C15 H15A 0.95 . ?
C16 C17 1.514(6) . ?
C17 H17A 0.9601 . ?
C17 H17B 0.9599 . ?
C17 H17C 0.9599 . ?

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
O2 Dy1 O1 177.02(10) 4 . ?
O2 Dy1 O5 89.90(10) 4 . ?
O1 Dy1 O5 87.17(10) . . ?
O2 Dy1 O6 91.45(10) 4 . ?
O1 Dy1 O6 87.26(10) . . ?
O5 Dy1 O6 73.61(10) . . ?
O2 Dy1 O3 89.11(10) 4 . ?
O1 Dy1 O3 90.58(10) . . ?
O5 Dy1 O3 74.53(10) . . ?
O6 Dy1 O3 148.14(10) . . ?
O2 Dy1 O4 98.20(10) 4 . ?
O1 Dy1 O4 84.52(10) . . ?
O5 Dy1 O4 145.82(10) . . ?
O6 Dy1 O4 138.70(10) . . ?
O3 Dy1 O4 72.47(10) . . ?
O2 Dy1 O10 86.96(9) 4 . ?
O1 Dy1 O10 95.15(9) . . ?
O5 Dy1 O10 144.64(10) . . ?
O6 Dy1 O10 71.28(10) . . ?
O3 Dy1 O10 140.52(10) . . ?
O4 Dy1 O10 69.28(9) . . ?
C18 Cr1 C19 88.6(2) . . ?
C18 Cr1 C20 89.1(2) . . ?
C19 Cr1 C20 89.0(2) . . ?
C18 Cr1 C2 111.04(18) . . ?
C19 Cr1 C2 160.11(18) . . ?
C20 Cr1 C2 93.89(18) . . ?
C18 Cr1 C3 88.08(17) . . ?
C19 Cr1 C3 146.90(18) . . ?
C20 Cr1 C3 123.82(18) . . ?
C2 Cr1 C3 37.30(14) . . ?
C18 Cr1 C7 148.10(18) . . ?
C19 Cr1 C7 123.09(18) . . ?
C20 Cr1 C7 88.36(18) . . ?
C2 Cr1 C7 37.56(14) . . ?
C3 Cr1 C7 67.33(15) . . ?
C18 Cr1 C5 123.4(2) . . ?
C19 Cr1 C5 87.89(18) . . ?
C20 Cr1 C5 147.2(2) . . ?
C2 Cr1 C5 79.02(15) . . ?
C3 Cr1 C5 66.88(16) . . ?
C7 Cr1 C5 66.47(16) . . ?
C18 Cr1 C6 159.94(19) . . ?
C19 Cr1 C6 93.64(19) . . ?
C20 Cr1 C6 110.82(19) . . ?
C2 Cr1 C6 66.94(15) . . ?
C3 Cr1 C6 79.15(16) . . ?
C7 Cr1 C6 36.67(15) . . ?
C5 Cr1 C6 36.99(17) . . ?
C18 Cr1 C4 93.92(18) . . ?
C19 Cr1 C4 110.21(18) . . ?
C20 Cr1 C4 160.55(18) . . ?
C2 Cr1 C4 67.08(15) . . ?
C3 Cr1 C4 37.33(15) . . ?
C7 Cr1 C4 78.92(16) . . ?
C5 Cr1 C4 36.77(16) . . ?
C6 Cr1 C4 66.58(17) . . ?
C1 O1 Dy1 143.3(3) . . ?
C1 O2 Dy1 176.0(3) . 4_545 ?
C9 O3 Dy1 134.2(3) . . ?
C11 O4 Dy1 133.8(3) . . ?
C14 O5 Dy1 135.7(3) . . ?
C16 O6 Dy1 135.6(3) . . ?
Dy1 O10 H1 114.8 . . ?
Dy1 O10 H2 109.3 . . ?
H1 O10 H2 92.3 . . ?
O1 C1 O2 124.4(4) . . ?
O1 C1 C2 117.6(3) . . ?
O2 C1 C2 117.9(3) . . ?
C3 C2 C7 119.7(4) . . ?
C3 C2 C1 119.6(4) . . ?
C7 C2 C1 120.7(4) . . ?
C3 C2 Cr1 71.5(2) . . ?
C7 C2 Cr1 71.5(2) . . ?
C1 C2 Cr1 129.9(3) . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 Cr1 71.2(2) . . ?
C4 C3 Cr1 72.0(2) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
Cr1 C3 H3A 129 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 Cr1 71.1(3) . . ?
C3 C4 Cr1 70.7(2) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
Cr1 C4 H4A 130.6 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 Cr1 72.1(3) . . ?
C6 C5 Cr1 71.9(3) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
Cr1 C5 H5A 128.7 . . ?
C7 C6 C5 119.8(4) . . ?
C7 C6 Cr1 71.2(2) . . ?
C5 C6 Cr1 71.1(3) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
Cr1 C6 H6A 130.2 . . ?
C6 C7 C2 120.2(4) . . ?
C6 C7 Cr1 72.1(2) . . ?
C2 C7 Cr1 70.9(2) . . ?
C6 C7 H7A 119.9 . . ?
C2 C7 H7A 119.9 . . ?
Cr1 C7 H7A 129.4 . . ?
C9 C8 H8A 110 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 110.3 . . ?
C9 C8 H8C 107.8 . . ?
H8A C8 H8C 110.3 . . ?
H8B C8 H8C 109 . . ?
O3 C9 C10 123.8(4) . . ?
O3 C9 C8 116.1(4) . . ?
C10 C9 C8 120.1(4) . . ?
C9 C10 C11 124.8(4) . . ?
C9 C10 H10A 117.6 . . ?
C11 C10 H10A 117.6 . . ?
O4 C11 C10 124.2(4) . . ?
O4 C11 C12 116.2(4) . . ?
C10 C11 C12 119.5(4) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 109.3 . . ?
C11 C12 H12C 111 . . ?
H12A C12 H12C 109.3 . . ?
H12B C12 H12C 109.1 . . ?
C14 C13 H13A 109 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 H13C 112.8 . . ?
H13A C13 H13C 108.9 . . ?
H13B C13 H13C 108.7 . . ?
O5 C14 C15 124.5(4) . . ?
O5 C14 C13 116.0(4) . . ?
C15 C14 C13 119.5(4) . . ?
C14 C15 C16 124.1(4) . . ?
C14 C15 H15A 117.9 . . ?
C16 C15 H15A 117.9 . . ?
O6 C16 C15 125.0(4) . . ?
O6 C16 C17 116.7(4) . . ?
C15 C16 C17 118.3(4) . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.9 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.1 . . ?
O7 C18 Cr1 179.9(5) . . ?
O8 C19 Cr1 178.8(5) . . ?
O9 C20 Cr1 179.2(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H1 O5 0.92 1.97 2.815(4) 151.1 4_545
O10 H2 O3 0.9 1.86 2.697(4) 155.8 4_545
C15 H15A O8 0.95 2.58 3.520(6) 170.7 3_455


# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1519455'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

_audit_creation_date             2015-11-21T23:30:24-00:00
_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         'C20 H21 Cr O10 Yb'
_chemical_formula_sum            'C20 H21 Cr O10 Yb'
_chemical_formula_weight         646.41

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.0974(9)
_cell_length_b                   10.4746(4)
_cell_length_c                   18.9178(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.9870(10)
_cell_angle_gamma                90
_cell_volume                     4565.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5239
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      24.9

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2520

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

_exptl_absorpt_coefficient_mu    4.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.5843
_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  0.0626
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_number            30982
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         30.058
_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             6684
_reflns_number_gt                5170
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6684
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.152

#----------------------------------------------------------------------------#
#                   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'
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'
Yb Yb -0.385 5.5486 '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
Yb1 Yb 0.25212(2) 0.59276(2) 0.23467(2) 0.01308(5) Uani 1 1 d . . . . .
Cr1 Cr 0.39436(3) 0.27836(6) 0.04525(3) 0.02039(13) Uani 1 1 d . . . . .
O1 O 0.27403(11) 0.4455(2) 0.15555(13) 0.0194(5) Uani 1 1 d . . . . .
O2 O 0.27235(11) 0.2431(2) 0.19100(13) 0.0200(5) Uani 1 1 d . . . . .
O3 O 0.32438(10) 0.7224(2) 0.20069(14) 0.0210(5) Uani 1 1 d . . . . .
O4 O 0.33598(11) 0.5271(2) 0.29585(13) 0.0211(5) Uani 1 1 d . . . . .
O5 O 0.21326(11) 0.7099(2) 0.14322(13) 0.0223(6) Uani 1 1 d . . . . .
O6 O 0.15821(11) 0.5269(3) 0.21842(14) 0.0222(6) Uani 1 1 d . . . . .
O7 O 0.45123(14) 0.5362(3) 0.05660(19) 0.0461(9) Uani 1 1 d . . . . .
O8 O 0.50192(14) 0.1729(4) -0.01337(18) 0.0489(9) Uani 1 1 d . . . . .
O9 O 0.44436(16) 0.2161(4) 0.19197(17) 0.0554(10) Uani 1 1 d . . . . .
O10 O 0.23289(12) 0.4447(2) 0.32156(14) 0.0187(5) Uani 1 1 d . . . . .
H1 H 0.2045(18) 0.390(4) 0.309(2) 0.022 Uiso 1 1 d . U . . .
H2 H 0.2650(18) 0.399(4) 0.333(2) 0.022 Uiso 1 1 d . U . . .
C1 C 0.28284(15) 0.3280(3) 0.14697(18) 0.0156(7) Uani 1 1 d . . . . .
C2 C 0.30471(14) 0.2866(3) 0.07791(19) 0.0168(7) Uani 1 1 d . . . . .
C3 C 0.31112(16) 0.3765(3) 0.02405(19) 0.0201(8) Uani 1 1 d . . . . .
H3A H 0.3019 0.4636 0.0318 0.024 Uiso 1 1 calc R U . . .
C4 C 0.33123(17) 0.3382(4) -0.0418(2) 0.0274(9) Uani 1 1 d . . . . .
H4A H 0.3348 0.3989 -0.0785 0.033 Uiso 1 1 calc R U . . .
C5 C 0.34580(17) 0.2104(4) -0.0521(2) 0.0303(9) Uani 1 1 d . . . . .
H5A H 0.3601 0.1846 -0.0957 0.036 Uiso 1 1 calc R U . . .
C6 C 0.33938(18) 0.1190(4) 0.0020(2) 0.0293(9) Uani 1 1 d . . . . .
H6A H 0.3486 0.0319 -0.0057 0.035 Uiso 1 1 calc R U . . .
C7 C 0.31947(17) 0.1576(4) 0.0664(2) 0.0240(8) Uani 1 1 d . . . . .
H7A H 0.3158 0.0967 0.103 0.029 Uiso 1 1 calc R U . . .
C8 C 0.40807(18) 0.8034(4) 0.1508(2) 0.0315(10) Uani 1 1 d . . . . .
H8A H 0.4015 0.8902 0.1678 0.047 Uiso 1 1 calc R U . . .
H8B H 0.3917 0.7952 0.1017 0.047 Uiso 1 1 calc R U . . .
H8C H 0.4499 0.7861 0.1527 0.047 Uiso 1 1 calc R U . . .
C9 C 0.37883(16) 0.7083(4) 0.1972(2) 0.0217(8) Uani 1 1 d . . . . .
C10 C 0.41128(16) 0.6160(4) 0.2339(2) 0.0274(9) Uani 1 1 d . . . . .
H10A H 0.4511 0.6083 0.225 0.033 Uiso 1 1 calc R U . . .
C11 C 0.38914(16) 0.5331(4) 0.2834(2) 0.0230(8) Uani 1 1 d . . . . .
C12 C 0.43035(18) 0.4478(5) 0.3265(3) 0.0379(11) Uani 1 1 d . . . . .
H12A H 0.4177 0.3588 0.3208 0.057 Uiso 1 1 calc R U . . .
H12B H 0.4307 0.4718 0.3766 0.057 Uiso 1 1 calc R U . . .
H12C H 0.4695 0.4571 0.3102 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1649(2) 0.7897(4) 0.0380(2) 0.0401(11) Uani 1 1 d . . . . .
H13A H 0.1259 0.7877 0.0141 0.06 Uiso 1 1 calc R U . . .
H13B H 0.1932 0.7602 0.0053 0.06 Uiso 1 1 calc R U . . .
H13C H 0.1744 0.8772 0.0531 0.06 Uiso 1 1 calc R U . . .
C14 C 0.16694(17) 0.7037(3) 0.1019(2) 0.0237(8) Uani 1 1 d . . . . .
C15 C 0.12005(17) 0.6257(4) 0.1133(2) 0.0245(8) Uani 1 1 d . . . . .
H15A H 0.0878 0.6276 0.0794 0.029 Uiso 1 1 calc R U . . .
C16 C 0.11720(16) 0.5446(4) 0.1713(2) 0.0210(8) Uani 1 1 d . . . . .
C17 C 0.06116(17) 0.4737(4) 0.1806(2) 0.0335(10) Uani 1 1 d . . . . .
H17A H 0.0697 0.3833 0.1899 0.05 Uiso 1 1 calc R U . . .
H17B H 0.0356 0.4815 0.1372 0.05 Uiso 1 1 calc R U . . .
H17C H 0.042 0.5102 0.2205 0.05 Uiso 1 1 calc R U . . .
C18 C 0.42957(18) 0.4365(4) 0.0527(2) 0.0296(9) Uani 1 1 d . . . . .
C19 C 0.46080(17) 0.2138(4) 0.0095(2) 0.0294(9) Uani 1 1 d . . . . .
C20 C 0.42559(18) 0.2400(4) 0.1358(2) 0.0322(10) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
Yb1 O2 2.211(2) 4 ?
Yb1 O1 2.232(2) . ?
Yb1 O5 2.256(2) . ?
Yb1 O6 2.277(2) . ?
Yb1 O3 2.279(2) . ?
Yb1 O4 2.292(2) . ?
Yb1 O10 2.325(3) . ?
Yb1 H2 2.76(4) . ?
Cr1 C18 1.846(4) . ?
Cr1 C19 1.848(4) . ?
Cr1 C20 1.856(5) . ?
Cr1 C3 2.192(4) . ?
Cr1 C7 2.202(4) . ?
Cr1 C2 2.204(3) . ?
Cr1 C5 2.207(4) . ?
Cr1 C4 2.212(4) . ?
Cr1 C6 2.219(4) . ?
O1 C1 1.260(4) . ?
O2 C1 1.254(4) . ?
O2 Yb1 2.211(2) 4_545 ?
O3 C9 1.273(4) . ?
O4 C11 1.268(4) . ?
O5 C14 1.282(4) . ?
O6 C16 1.268(4) . ?
O7 C18 1.158(5) . ?
O8 C19 1.153(5) . ?
O9 C20 1.147(5) . ?
O10 H1 0.89(4) . ?
O10 H2 0.90(4) . ?
C1 C2 1.497(5) . ?
C2 C3 1.402(5) . ?
C2 C7 1.414(5) . ?
C3 C4 1.417(5) . ?
C3 H3A 0.95 . ?
C4 C5 1.397(6) . ?
C4 H4A 0.95 . ?
C5 C6 1.416(6) . ?
C5 H5A 0.95 . ?
C6 C7 1.392(5) . ?
C6 H6A 0.95 . ?
C7 H7A 0.95 . ?
C8 C9 1.518(5) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.380(5) . ?
C10 C11 1.400(5) . ?
C10 H10A 0.95 . ?
C11 C12 1.504(5) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.506(5) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C15 1.386(5) . ?
C15 C16 1.392(5) . ?
C15 H15A 0.95 . ?
C16 C17 1.513(5) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 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
O2 Yb1 O1 177.23(9) 4 . ?
O2 Yb1 O5 89.70(9) 4 . ?
O1 Yb1 O5 87.61(9) . . ?
O2 Yb1 O6 91.06(9) 4 . ?
O1 Yb1 O6 87.61(9) . . ?
O5 Yb1 O6 74.73(9) . . ?
O2 Yb1 O3 88.83(9) 4 . ?
O1 Yb1 O3 91.04(9) . . ?
O5 Yb1 O3 73.72(9) . . ?
O6 Yb1 O3 148.46(9) . . ?
O2 Yb1 O4 97.87(9) 4 . ?
O1 Yb1 O4 84.74(9) . . ?
O5 Yb1 O4 145.88(9) . . ?
O6 Yb1 O4 137.82(9) . . ?
O3 Yb1 O4 73.23(9) . . ?
O2 Yb1 O10 87.46(9) 4 . ?
O1 Yb1 O10 94.38(9) . . ?
O5 Yb1 O10 145.04(9) . . ?
O6 Yb1 O10 70.50(9) . . ?
O3 Yb1 O10 140.96(9) . . ?
O4 Yb1 O10 68.85(9) . . ?
O2 Yb1 H2 96.6(8) 4 . ?
O1 Yb1 H2 85.8(8) . . ?
O5 Yb1 H2 159.6(8) . . ?
O6 Yb1 H2 85.7(9) . . ?
O3 Yb1 H2 125.6(9) . . ?
O4 Yb1 H2 52.4(9) . . ?
O10 Yb1 H2 17.9(9) . . ?
C18 Cr1 C19 89.06(19) . . ?
C18 Cr1 C20 89.02(19) . . ?
C19 Cr1 C20 88.84(19) . . ?
C18 Cr1 C3 88.25(16) . . ?
C19 Cr1 C3 147.62(16) . . ?
C20 Cr1 C3 123.36(17) . . ?
C18 Cr1 C7 148.09(16) . . ?
C19 Cr1 C7 122.64(17) . . ?
C20 Cr1 C7 88.16(17) . . ?
C3 Cr1 C7 67.19(14) . . ?
C18 Cr1 C2 111.16(16) . . ?
C19 Cr1 C2 159.65(16) . . ?
C20 Cr1 C2 93.57(16) . . ?
C3 Cr1 C2 37.21(13) . . ?
C7 Cr1 C2 37.44(13) . . ?
C18 Cr1 C5 123.28(18) . . ?
C19 Cr1 C5 87.88(16) . . ?
C20 Cr1 C5 147.45(18) . . ?
C3 Cr1 C5 67.05(15) . . ?
C7 Cr1 C5 66.80(15) . . ?
C2 Cr1 C5 79.25(14) . . ?
C18 Cr1 C4 93.82(17) . . ?
C19 Cr1 C4 110.62(17) . . ?
C20 Cr1 C4 160.35(17) . . ?
C3 Cr1 C4 37.52(14) . . ?
C7 Cr1 C4 79.18(15) . . ?
C2 Cr1 C4 67.28(14) . . ?
C5 Cr1 C4 36.87(15) . . ?
C18 Cr1 C6 160.16(18) . . ?
C19 Cr1 C6 93.33(17) . . ?
C20 Cr1 C6 110.71(18) . . ?
C3 Cr1 C6 79.22(15) . . ?
C7 Cr1 C6 36.71(14) . . ?
C2 Cr1 C6 66.92(14) . . ?
C5 Cr1 C6 37.32(16) . . ?
C4 Cr1 C6 66.92(16) . . ?
C1 O1 Yb1 143.9(2) . . ?
C1 O2 Yb1 176.2(2) . 4_545 ?
C9 O3 Yb1 133.7(2) . . ?
C11 O4 Yb1 133.4(2) . . ?
C14 O5 Yb1 135.3(2) . . ?
C16 O6 Yb1 135.1(2) . . ?
Yb1 O10 H1 115(3) . . ?
Yb1 O10 H2 109(3) . . ?
H1 O10 H2 108(3) . . ?
O2 C1 O1 124.5(3) . . ?
O2 C1 C2 117.8(3) . . ?
O1 C1 C2 117.6(3) . . ?
C3 C2 C7 119.4(3) . . ?
C3 C2 C1 119.9(3) . . ?
C7 C2 C1 120.7(3) . . ?
C3 C2 Cr1 71.0(2) . . ?
C7 C2 Cr1 71.2(2) . . ?
C1 C2 Cr1 129.5(2) . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 Cr1 71.8(2) . . ?
C4 C3 Cr1 72.0(2) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
Cr1 C3 H3A 128.7 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 Cr1 71.3(2) . . ?
C3 C4 Cr1 70.5(2) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
Cr1 C4 H4A 130.4 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 Cr1 71.8(2) . . ?
C6 C5 Cr1 71.8(2) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
Cr1 C5 H5A 129 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 Cr1 71.0(2) . . ?
C5 C6 Cr1 70.9(2) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
Cr1 C6 H6A 130.5 . . ?
C6 C7 C2 120.7(4) . . ?
C6 C7 Cr1 72.3(2) . . ?
C2 C7 Cr1 71.3(2) . . ?
C6 C7 H7A 119.7 . . ?
C2 C7 H7A 119.7 . . ?
Cr1 C7 H7A 129.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 124.0(3) . . ?
O3 C9 C8 115.7(3) . . ?
C10 C9 C8 120.2(3) . . ?
C9 C10 C11 124.1(4) . . ?
C9 C10 H10A 118 . . ?
C11 C10 H10A 118 . . ?
O4 C11 C10 123.9(4) . . ?
O4 C11 C12 117.0(4) . . ?
C10 C11 C12 119.0(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 C15 124.3(4) . . ?
O5 C14 C13 115.9(4) . . ?
C15 C14 C13 119.8(4) . . ?
C14 C15 C16 124.2(4) . . ?
C14 C15 H15A 117.9 . . ?
C16 C15 H15A 117.9 . . ?
O6 C16 C15 124.7(3) . . ?
O6 C16 C17 116.8(4) . . ?
C15 C16 C17 118.5(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C18 Cr1 179.1(4) . . ?
O8 C19 Cr1 179.3(4) . . ?
O9 C20 Cr1 179.3(4) . . ?

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
O10 H2 O5 0.90(4) 2.09(4) 2.815(3) 138(3) 4_545
O10 H1 O3 0.89(4) 1.88(4) 2.696(3) 151(4) 4_545
C15 H15A O8 0.95 2.6 3.539(5) 170.7 3_455


# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 1519454'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

_audit_creation_date             2015-11-16T22:11:18-00:00
_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         'C20 H21 Cr Ho O10'
_chemical_formula_sum            'C20 H21 Cr Ho O10'
_chemical_formula_weight         638.3

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.2334(8)
_cell_length_b                   10.5294(4)
_cell_length_c                   18.9043(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.0130(10)
_cell_angle_gamma                90
_cell_volume                     4613.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      32.99

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2496

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

_exptl_absorpt_coefficient_mu    3.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.5209
_exptl_absorpt_correction_T_max  0.7465

#----------------------------------------------------------------------------#
#                   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  0.0336
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_number            47696
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.355
_diffrn_reflns_theta_max         33.148
_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             8510
_reflns_number_gt                7155
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8510
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0452
_refine_ls_wR_factor_gt          0.0422
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.128

#----------------------------------------------------------------------------#
#                   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'
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'
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 0.25197(2) 0.59172(2) 0.23468(2) 0.01235(2) Uani 1 1 d . . . . .
Cr1 Cr 0.39416(2) 0.27818(3) 0.04433(2) 0.01840(6) Uani 1 1 d . . . . .
O1 O 0.27403(6) 0.44319(11) 0.15424(6) 0.0189(2) Uani 1 1 d . . . . .
O2 O 0.27261(5) 0.24213(11) 0.18972(7) 0.0196(2) Uani 1 1 d . . . . .
O3 O 0.32503(5) 0.72206(11) 0.20033(7) 0.0219(3) Uani 1 1 d . . . . .
O4 O 0.33697(5) 0.52498(12) 0.29597(6) 0.0204(2) Uani 1 1 d . . . . .
O5 O 0.21228(5) 0.70990(11) 0.14205(7) 0.0222(3) Uani 1 1 d . . . . .
O6 O 0.15707(5) 0.52553(12) 0.21699(7) 0.0228(3) Uani 1 1 d . . . . .
O7 O 0.45077(7) 0.53471(15) 0.05704(10) 0.0454(4) Uani 1 1 d . . . . .
O8 O 0.50161(7) 0.17490(19) -0.01397(9) 0.0481(4) Uani 1 1 d . . . . .
O9 O 0.44356(8) 0.21616(19) 0.19119(9) 0.0553(5) Uani 1 1 d . . . . .
O10 O 0.23262(6) 0.44182(11) 0.32284(7) 0.0187(2) Uani 1 1 d . . . . .
H1 H 0.2639(10) 0.3905(18) 0.3390(12) 0.022 Uiso 1 1 d . U . . .
H2 H 0.2073(10) 0.3877(19) 0.3121(12) 0.022 Uiso 1 1 d . U . . .
C1 C 0.28262(7) 0.32710(14) 0.14549(8) 0.0134(3) Uani 1 1 d . . . . .
C2 C 0.30467(7) 0.28633(15) 0.07660(8) 0.0150(3) Uani 1 1 d . . . . .
C3 C 0.31120(7) 0.37613(17) 0.02269(9) 0.0187(3) Uani 1 1 d . . . . .
H3A H 0.302 0.4627 0.0305 0.022 Uiso 1 1 calc R U . . .
C4 C 0.33136(8) 0.33871(19) -0.04334(9) 0.0248(4) Uani 1 1 d . . . . .
H4A H 0.3348 0.3992 -0.0801 0.03 Uiso 1 1 calc R U . . .
C5 C 0.34610(8) 0.2112(2) -0.05369(10) 0.0293(4) Uani 1 1 d . . . . .
H5A H 0.3605 0.1858 -0.0973 0.035 Uiso 1 1 calc R U . . .
C6 C 0.33969(9) 0.12022(19) 0.00002(11) 0.0288(4) Uani 1 1 d . . . . .
H6A H 0.3491 0.0338 -0.0079 0.035 Uiso 1 1 calc R U . . .
C7 C 0.31957(8) 0.15710(16) 0.06472(10) 0.0215(3) Uani 1 1 d . . . . .
H7A H 0.3158 0.0959 0.101 0.026 Uiso 1 1 calc R U . . .
C8 C 0.40876(9) 0.8032(2) 0.15232(12) 0.0330(5) Uani 1 1 d . . . . .
H8A H 0.4015 0.8896 0.1687 0.049 Uiso 1 1 calc R U . . .
H8B H 0.3935 0.7941 0.1029 0.049 Uiso 1 1 calc R U . . .
H8C H 0.4504 0.787 0.1556 0.049 Uiso 1 1 calc R U . . .
C9 C 0.37945(8) 0.70941(17) 0.19789(10) 0.0218(4) Uani 1 1 d . . . . .
C10 C 0.41179(8) 0.61725(19) 0.23511(12) 0.0280(4) Uani 1 1 d . . . . .
H10A H 0.4516 0.6109 0.227 0.034 Uiso 1 1 calc R U . . .
C11 C 0.38988(8) 0.53309(18) 0.28371(10) 0.0222(4) Uani 1 1 d . . . . .
C12 C 0.43095(9) 0.4475(2) 0.32672(13) 0.0384(5) Uani 1 1 d . . . . .
H12A H 0.4179 0.3593 0.3216 0.058 Uiso 1 1 calc R U . . .
H12B H 0.4319 0.4722 0.3768 0.058 Uiso 1 1 calc R U . . .
H12C H 0.4697 0.4554 0.3097 0.058 Uiso 1 1 calc R U . . .
C13 C 0.16389(11) 0.7903(2) 0.03781(12) 0.0406(6) Uani 1 1 d . . . . .
H13A H 0.1248 0.7898 0.0146 0.061 Uiso 1 1 calc R U . . .
H13B H 0.1913 0.7604 0.0044 0.061 Uiso 1 1 calc R U . . .
H13C H 0.1741 0.8769 0.053 0.061 Uiso 1 1 calc R U . . .
C14 C 0.16609(8) 0.70437(16) 0.10129(10) 0.0231(4) Uani 1 1 d . . . . .
C15 C 0.11898(8) 0.62720(18) 0.11271(10) 0.0248(4) Uani 1 1 d . . . . .
H15A H 0.0867 0.6306 0.0791 0.03 Uiso 1 1 calc R U . . .
C16 C 0.11618(7) 0.54520(17) 0.17039(10) 0.0215(3) Uani 1 1 d . . . . .
C17 C 0.06023(8) 0.4753(2) 0.17918(12) 0.0332(5) Uani 1 1 d . . . . .
H17A H 0.0683 0.385 0.1877 0.05 Uiso 1 1 calc R U . . .
H17B H 0.0347 0.4847 0.136 0.05 Uiso 1 1 calc R U . . .
H17C H 0.0414 0.5109 0.2195 0.05 Uiso 1 1 calc R U . . .
C18 C 0.42927(9) 0.43617(19) 0.05227(11) 0.0282(4) Uani 1 1 d . . . . .
C19 C 0.46061(8) 0.2156(2) 0.00835(11) 0.0300(4) Uani 1 1 d . . . . .
C20 C 0.42477(9) 0.2399(2) 0.13524(11) 0.0311(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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 O2 2.2341(12) 4 ?
Ho1 O1 2.2651(12) . ?
Ho1 O5 2.2889(12) . ?
Ho1 O3 2.3111(12) . ?
Ho1 O6 2.3141(12) . ?
Ho1 O4 2.3273(12) . ?
Ho1 O10 2.3613(12) . ?
Cr1 C19 1.851(2) . ?
Cr1 C18 1.854(2) . ?
Cr1 C20 1.858(2) . ?
Cr1 C3 2.1990(18) . ?
Cr1 C7 2.2068(18) . ?
Cr1 C2 2.2089(16) . ?
Cr1 C5 2.2108(19) . ?
Cr1 C6 2.2183(19) . ?
Cr1 C4 2.2232(18) . ?
O1 C1 1.2514(19) . ?
O2 C1 1.2573(19) . ?
O2 Ho1 2.2342(11) 4_545 ?
O3 C9 1.275(2) . ?
O4 C11 1.270(2) . ?
O5 C14 1.278(2) . ?
O6 C16 1.267(2) . ?
O7 C18 1.152(2) . ?
O8 C19 1.151(2) . ?
O9 C20 1.143(2) . ?
O10 H1 0.94(2) . ?
O10 H2 0.83(2) . ?
C1 C2 1.495(2) . ?
C2 C3 1.406(2) . ?
C2 C7 1.426(2) . ?
C3 C4 1.419(2) . ?
C3 H3A 0.95 . ?
C4 C5 1.403(3) . ?
C4 H4A 0.95 . ?
C5 C6 1.411(3) . ?
C5 H5A 0.95 . ?
C6 C7 1.395(3) . ?
C6 H6A 0.95 . ?
C7 H7A 0.95 . ?
C8 C9 1.504(3) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.388(3) . ?
C10 C11 1.398(3) . ?
C10 H10A 0.95 . ?
C11 C12 1.508(3) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.501(3) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C15 1.392(3) . ?
C15 C16 1.396(3) . ?
C15 H15A 0.95 . ?
C16 C17 1.513(3) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 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
O2 Ho1 O1 177.39(4) 4 . ?
O2 Ho1 O5 89.81(5) 4 . ?
O1 Ho1 O5 87.69(4) . . ?
O2 Ho1 O3 89.11(4) 4 . ?
O1 Ho1 O3 90.93(4) . . ?
O5 Ho1 O3 74.14(4) . . ?
O2 Ho1 O6 91.28(5) 4 . ?
O1 Ho1 O6 87.32(5) . . ?
O5 Ho1 O6 74.00(4) . . ?
O3 Ho1 O6 148.14(4) . . ?
O2 Ho1 O4 98.14(4) 4 . ?
O1 Ho1 O4 84.36(4) . . ?
O5 Ho1 O4 145.83(4) . . ?
O3 Ho1 O4 72.83(4) . . ?
O6 Ho1 O4 138.39(5) . . ?
O2 Ho1 O10 87.28(4) 4 . ?
O1 Ho1 O10 94.34(4) . . ?
O5 Ho1 O10 144.79(5) . . ?
O3 Ho1 O10 140.82(5) . . ?
O6 Ho1 O10 70.99(5) . . ?
O4 Ho1 O10 69.12(4) . . ?
C19 Cr1 C18 88.59(9) . . ?
C19 Cr1 C20 89.28(9) . . ?
C18 Cr1 C20 88.97(9) . . ?
C19 Cr1 C3 147.27(8) . . ?
C18 Cr1 C3 88.24(8) . . ?
C20 Cr1 C3 123.22(8) . . ?
C19 Cr1 C7 122.95(8) . . ?
C18 Cr1 C7 148.27(8) . . ?
C20 Cr1 C7 88.14(8) . . ?
C3 Cr1 C7 67.34(6) . . ?
C19 Cr1 C2 160.15(8) . . ?
C18 Cr1 C2 111.11(8) . . ?
C20 Cr1 C2 93.43(8) . . ?
C3 Cr1 C2 37.21(6) . . ?
C7 Cr1 C2 37.67(6) . . ?
C19 Cr1 C5 87.93(8) . . ?
C18 Cr1 C5 123.20(9) . . ?
C20 Cr1 C5 147.60(9) . . ?
C3 Cr1 C5 66.98(7) . . ?
C7 Cr1 C5 66.76(7) . . ?
C2 Cr1 C5 79.28(6) . . ?
C19 Cr1 C6 93.61(8) . . ?
C18 Cr1 C6 159.94(9) . . ?
C20 Cr1 C6 110.98(9) . . ?
C3 Cr1 C6 79.16(7) . . ?
C7 Cr1 C6 36.74(7) . . ?
C2 Cr1 C6 67.07(6) . . ?
C5 Cr1 C6 37.16(8) . . ?
C19 Cr1 C4 110.41(8) . . ?
C18 Cr1 C4 93.74(8) . . ?
C20 Cr1 C4 160.16(8) . . ?
C3 Cr1 C4 37.44(6) . . ?
C7 Cr1 C4 79.25(7) . . ?
C2 Cr1 C4 67.27(6) . . ?
C5 Cr1 C4 36.88(7) . . ?
C6 Cr1 C4 66.81(8) . . ?
C1 O1 Ho1 143.98(11) . . ?
C1 O2 Ho1 175.79(12) . 4_545 ?
C9 O3 Ho1 134.24(11) . . ?
C11 O4 Ho1 133.44(12) . . ?
C14 O5 Ho1 135.47(11) . . ?
C16 O6 Ho1 135.40(12) . . ?
Ho1 O10 H1 115.7(13) . . ?
Ho1 O10 H2 116.8(15) . . ?
H1 O10 H2 101.6(18) . . ?
O1 C1 O2 124.65(15) . . ?
O1 C1 C2 117.58(14) . . ?
O2 C1 C2 117.74(14) . . ?
C3 C2 C7 119.20(15) . . ?
C3 C2 C1 119.94(14) . . ?
C7 C2 C1 120.86(15) . . ?
C3 C2 Cr1 71.01(10) . . ?
C7 C2 Cr1 71.08(10) . . ?
C1 C2 Cr1 129.65(11) . . ?
C2 C3 C4 120.64(16) . . ?
C2 C3 Cr1 71.78(10) . . ?
C4 C3 Cr1 72.21(11) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
Cr1 C3 H3A 128.6 . . ?
C5 C4 C3 119.15(17) . . ?
C5 C4 Cr1 71.08(11) . . ?
C3 C4 Cr1 70.35(10) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
Cr1 C4 H4A 130.7 . . ?
C4 C5 C6 120.69(17) . . ?
C4 C5 Cr1 72.04(11) . . ?
C6 C5 Cr1 71.71(11) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
Cr1 C5 H5A 129 . . ?
C7 C6 C5 120.04(18) . . ?
C7 C6 Cr1 71.18(11) . . ?
C5 C6 Cr1 71.13(11) . . ?
C7 C6 H6A 120 . . ?
C5 C6 H6A 120 . . ?
Cr1 C6 H6A 130.3 . . ?
C6 C7 C2 120.26(17) . . ?
C6 C7 Cr1 72.08(11) . . ?
C2 C7 Cr1 71.25(9) . . ?
C6 C7 H7A 119.9 . . ?
C2 C7 H7A 119.9 . . ?
Cr1 C7 H7A 129.2 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 123.88(17) . . ?
O3 C9 C8 116.21(16) . . ?
C10 C9 C8 119.90(17) . . ?
C9 C10 C11 124.55(17) . . ?
C9 C10 H10A 117.7 . . ?
C11 C10 H10A 117.7 . . ?
O4 C11 C10 124.36(17) . . ?
O4 C11 C12 116.45(17) . . ?
C10 C11 C12 119.17(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 C15 124.70(17) . . ?
O5 C14 C13 115.77(18) . . ?
C15 C14 C13 119.52(18) . . ?
C14 C15 C16 124.21(17) . . ?
C14 C15 H15A 117.9 . . ?
C16 C15 H15A 117.9 . . ?
O6 C16 C15 124.80(17) . . ?
O6 C16 C17 116.90(17) . . ?
C15 C16 C17 118.29(17) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C18 Cr1 179.6(2) . . ?
O8 C19 Cr1 179.0(2) . . ?
O9 C20 Cr1 179.9(3) . . ?

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
O10 H1 O5 0.94(2) 2.01(2) 2.8149(17) 143.2(17) 4_545
O10 H2 O3 0.83(2) 1.91(2) 2.6941(17) 157(2) 4_545
C15 H15A O8 0.95 2.59 3.537(2) 171.6 3_455


# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1519459'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

_audit_creation_date             2017-01-17T19:24:12-00:00
_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         'C20 H23 Cr Dy O11'
_chemical_formula_sum            'C20 H23 Cr Dy O11'
_chemical_formula_weight         653.88

#----------------------------------------------------------------------------#
#                   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                   6.4695(2)
_cell_length_b                   13.5666(5)
_cell_length_c                   14.9597(5)
_cell_angle_alpha                63.1180(10)
_cell_angle_beta                 79.2450(10)
_cell_angle_gamma                88.0100(10)
_cell_volume                     1148.70(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      32.8

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.89
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             642

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

_exptl_absorpt_coefficient_mu    3.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.4979
_exptl_absorpt_correction_T_max  0.7465

#----------------------------------------------------------------------------#
#                   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  0.0271
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_number            17469
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.765
_diffrn_reflns_theta_max         32.861
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.917
_reflns_Friedel_coverage         0
_reflns_number_total             7849
_reflns_number_gt                7179
_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  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   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)+(0.0300P)²+0.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7849
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.17
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.129

#----------------------------------------------------------------------------#
#                   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'
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'
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 0.26774(2) 0.30775(2) 0.17146(2) 0.01330(3) Uani 1 1 d . . . . .
Cr1 Cr 0.43364(6) -0.16720(3) 0.38954(3) 0.01865(8) Uani 1 1 d . . . . .
O1 O 0.1756(3) 0.13651(15) 0.32666(15) 0.0228(4) Uani 1 1 d . . . . .
O2 O 0.5114(3) 0.16926(15) 0.24825(14) 0.0212(4) Uani 1 1 d . . . . .
O3 O 0.5334(3) 0.32650(14) 0.03269(13) 0.0174(3) Uani 1 1 d . . . . .
O4 O 0.1683(3) 0.18909(16) 0.11514(15) 0.0229(4) Uani 1 1 d . . . . .
O5 O 0.5280(3) 0.42064(16) 0.17691(15) 0.0214(4) Uani 1 1 d . . . . .
O6 O 0.1218(3) 0.36997(16) 0.28957(15) 0.0234(4) Uani 1 1 d . . . . .
O7 O 0.2080(3) 0.48602(15) 0.03774(17) 0.0270(4) Uani 1 1 d . . . . .
H1 H 0.29381 0.547789 0.006589 0.032 Uiso 1 1 d R U . . .
H2A H 0.09578 0.501346 0.006979 0.032 Uiso 0.5 1 d R U P A 1
H2B H 0.23879 0.472708 -0.016881 0.032 Uiso 0.5 1 d R U P B 2
O8 O -0.1051(3) 0.30478(15) 0.17578(15) 0.0221(4) Uani 1 1 d . . . . .
H3 H -0.21507 0.348233 0.1631 0.026 Uiso 1 1 d R U . . .
H4 H -0.16456 0.241214 0.18465 0.026 Uiso 1 1 d R U . . .
O9 O 0.0579(4) -0.2278(3) 0.3298(2) 0.0483(7) Uani 1 1 d . . . . .
O10 O 0.6400(5) -0.0799(3) 0.1691(2) 0.0513(7) Uani 1 1 d . . . . .
O11 O 0.5981(5) -0.3856(2) 0.4150(2) 0.0505(7) Uani 1 1 d . . . . .
C1 C 0.3621(4) 0.1060(2) 0.31849(19) 0.0186(4) Uani 1 1 d . . . . .
C2 C 0.4107(4) -0.0058(2) 0.39462(19) 0.0186(4) Uani 1 1 d . . . . .
C3 C 0.2434(4) -0.0784(2) 0.4669(2) 0.0209(5) Uani 1 1 d . . . . .
H3A H 0.102412 -0.056934 0.464281 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2831(5) -0.1832(2) 0.5434(2) 0.0253(5) Uani 1 1 d . . . . .
H4A H 0.170042 -0.231156 0.593018 0.03 Uiso 1 1 calc R U . . .
C5 C 0.4921(5) -0.2153(2) 0.5448(2) 0.0260(5) Uani 1 1 d . . . . .
H5A H 0.519659 -0.286086 0.59483 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6615(5) -0.1434(2) 0.4728(2) 0.0248(5) Uani 1 1 d . . . . .
H6A H 0.802266 -0.165216 0.475355 0.03 Uiso 1 1 calc R U . . .
C7 C 0.6213(4) -0.0393(2) 0.3971(2) 0.0216(5) Uani 1 1 d . . . . .
H7A H 0.734678 0.008528 0.347767 0.026 Uiso 1 1 calc R U . . .
C8 C 0.8126(4) 0.2775(2) -0.0645(2) 0.0270(5) Uani 1 1 d . . . . .
H8A H 0.835991 0.2252 -0.093529 0.041 Uiso 1 1 calc R U . . .
H8B H 0.915068 0.267278 -0.020799 0.041 Uiso 1 1 calc R U . . .
H8C H 0.829663 0.353349 -0.119868 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5934(4) 0.2569(2) -0.00226(19) 0.0184(4) Uani 1 1 d . . . . .
C10 C 0.4718(4) 0.1660(2) 0.0138(2) 0.0237(5) Uani 1 1 d . . . . .
H10A H 0.53282 0.120239 -0.015729 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2660(4) 0.1368(2) 0.0703(2) 0.0200(5) Uani 1 1 d . . . . .
C12 C 0.1493(5) 0.0373(3) 0.0794(3) 0.0308(6) Uani 1 1 d . . . . .
H12A H 0.204673 0.024651 0.020088 0.046 Uiso 1 1 calc R U . . .
H12B H -0.001087 0.050544 0.08225 0.046 Uiso 1 1 calc R U . . .
H12C H 0.168577 -0.028004 0.1419 0.046 Uiso 1 1 calc R U . . .
C13 C 0.7282(4) 0.5619(2) 0.1797(2) 0.0269(5) Uani 1 1 d . . . . .
H13A H 0.722576 0.602266 0.220298 0.04 Uiso 1 1 calc R U . . .
H13B H 0.741102 0.614771 0.107427 0.04 Uiso 1 1 calc R U . . .
H13C H 0.850168 0.515863 0.188939 0.04 Uiso 1 1 calc R U . . .
C14 C 0.5300(4) 0.4895(2) 0.21429(19) 0.0185(4) Uani 1 1 d . . . . .
C15 C 0.3652(4) 0.4998(2) 0.2827(2) 0.0233(5) Uani 1 1 d . . . . .
H15A H 0.384698 0.551922 0.306917 0.028 Uiso 1 1 calc R U . . .
C16 C 0.1713(4) 0.4385(2) 0.3189(2) 0.0205(5) Uani 1 1 d . . . . .
C17 C 0.0120(5) 0.4540(3) 0.3984(2) 0.0328(7) Uani 1 1 d . . . . .
H17A H 0.011861 0.532542 0.382106 0.049 Uiso 1 1 calc R U . . .
H17B H 0.049013 0.411001 0.465739 0.049 Uiso 1 1 calc R U . . .
H17C H -0.128426 0.428421 0.399147 0.049 Uiso 1 1 calc R U . . .
C18 C 0.1996(5) -0.2032(3) 0.3540(2) 0.0285(6) Uani 1 1 d . . . . .
C19 C 0.5605(5) -0.1114(3) 0.2533(2) 0.0302(6) Uani 1 1 d . . . . .
C20 C 0.5335(5) -0.3021(3) 0.4057(2) 0.0303(6) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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 O4 2.2838(18) . ?
Dy1 O6 2.3232(18) . ?
Dy1 O5 2.3516(17) . ?
Dy1 O3 2.3557(17) . ?
Dy1 O8 2.4019(18) . ?
Dy1 O1 2.4176(18) . ?
Dy1 O7 2.4184(19) . ?
Dy1 O2 2.4191(18) . ?
Dy1 C1 2.764(2) . ?
Cr1 C18 1.844(3) . ?
Cr1 C20 1.844(3) . ?
Cr1 C19 1.851(3) . ?
Cr1 C7 2.207(3) . ?
Cr1 C5 2.215(3) . ?
Cr1 C6 2.216(3) . ?
Cr1 C3 2.220(3) . ?
Cr1 C2 2.224(2) . ?
Cr1 C4 2.240(3) . ?
O1 C1 1.264(3) . ?
O2 C1 1.279(3) . ?
O3 C9 1.289(3) . ?
O4 C11 1.262(3) . ?
O5 C14 1.290(3) . ?
O6 C16 1.266(3) . ?
O7 H1 0.9 . ?
O7 H2A 0.9 . ?
O7 H2B 0.9001 . ?
O8 H3 0.9 . ?
O8 H4 0.9 . ?
O9 C18 1.156(4) . ?
O10 C19 1.149(4) . ?
O11 C20 1.150(4) . ?
C1 C2 1.495(3) . ?
C2 C3 1.409(3) . ?
C2 C7 1.423(4) . ?
C3 C4 1.418(4) . ?
C3 H3A 0.95 . ?
C4 C5 1.407(4) . ?
C4 H4A 0.95 . ?
C5 C6 1.413(4) . ?
C5 H5A 0.95 . ?
C6 C7 1.407(4) . ?
C6 H6A 0.95 . ?
C7 H7A 0.95 . ?
C8 C9 1.502(3) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.388(4) . ?
C10 C11 1.399(4) . ?
C10 H10A 0.95 . ?
C11 C12 1.509(4) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.502(4) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C15 1.384(4) . ?
C15 C16 1.403(4) . ?
C15 H15A 0.95 . ?
C16 C17 1.508(4) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 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
O4 Dy1 O6 136.96(6) . . ?
O4 Dy1 O5 150.24(6) . . ?
O6 Dy1 O5 72.52(6) . . ?
O4 Dy1 O3 73.52(6) . . ?
O6 Dy1 O3 149.00(6) . . ?
O5 Dy1 O3 77.85(6) . . ?
O4 Dy1 O8 68.21(6) . . ?
O6 Dy1 O8 74.68(6) . . ?
O5 Dy1 O8 138.35(6) . . ?
O3 Dy1 O8 125.84(6) . . ?
O4 Dy1 O1 76.79(7) . . ?
O6 Dy1 O1 77.79(7) . . ?
O5 Dy1 O1 113.83(7) . . ?
O3 Dy1 O1 123.65(6) . . ?
O8 Dy1 O1 82.94(6) . . ?
O4 Dy1 O7 102.09(7) . . ?
O6 Dy1 O7 88.21(7) . . ?
O5 Dy1 O7 79.04(7) . . ?
O3 Dy1 O7 77.30(7) . . ?
O8 Dy1 O7 74.98(7) . . ?
O1 Dy1 O7 156.37(7) . . ?
O4 Dy1 O2 84.90(7) . . ?
O6 Dy1 O2 107.42(7) . . ?
O5 Dy1 O2 80.34(6) . . ?
O3 Dy1 O2 75.76(6) . . ?
O8 Dy1 O2 134.47(6) . . ?
O1 Dy1 O2 54.69(6) . . ?
O7 Dy1 O2 148.89(7) . . ?
O4 Dy1 C1 78.42(7) . . ?
O6 Dy1 C1 93.80(7) . . ?
O5 Dy1 C1 98.74(7) . . ?
O3 Dy1 C1 99.55(7) . . ?
O8 Dy1 C1 108.39(7) . . ?
O1 Dy1 C1 27.19(7) . . ?
O7 Dy1 C1 176.43(7) . . ?
O2 Dy1 C1 27.55(7) . . ?
C18 Cr1 C20 87.88(13) . . ?
C18 Cr1 C19 86.96(13) . . ?
C20 Cr1 C19 87.01(15) . . ?
C18 Cr1 C7 148.01(12) . . ?
C20 Cr1 C7 123.34(12) . . ?
C19 Cr1 C7 87.84(12) . . ?
C18 Cr1 C5 127.95(12) . . ?
C20 Cr1 C5 86.28(12) . . ?
C19 Cr1 C5 144.07(12) . . ?
C7 Cr1 C5 67.00(10) . . ?
C18 Cr1 C6 164.90(12) . . ?
C20 Cr1 C6 92.84(12) . . ?
C19 Cr1 C6 108.14(12) . . ?
C7 Cr1 C6 37.10(10) . . ?
C5 Cr1 C6 37.21(11) . . ?
C18 Cr1 C3 91.85(11) . . ?
C20 Cr1 C3 145.04(12) . . ?
C19 Cr1 C3 127.90(13) . . ?
C7 Cr1 C3 67.08(10) . . ?
C5 Cr1 C3 66.61(10) . . ?
C6 Cr1 C3 78.96(10) . . ?
C18 Cr1 C2 112.18(12) . . ?
C20 Cr1 C2 159.71(12) . . ?
C19 Cr1 C2 96.78(12) . . ?
C7 Cr1 C2 37.46(9) . . ?
C5 Cr1 C2 78.96(10) . . ?
C6 Cr1 C2 67.01(10) . . ?
C3 Cr1 C2 36.97(9) . . ?
C18 Cr1 C4 98.70(12) . . ?
C20 Cr1 C4 108.52(12) . . ?
C19 Cr1 C4 163.55(12) . . ?
C7 Cr1 C4 79.17(10) . . ?
C5 Cr1 C4 36.82(11) . . ?
C6 Cr1 C4 66.78(11) . . ?
C3 Cr1 C4 37.06(10) . . ?
C2 Cr1 C4 66.78(9) . . ?
C1 O1 Dy1 91.87(15) . . ?
C1 O2 Dy1 91.43(15) . . ?
C9 O3 Dy1 130.40(15) . . ?
C11 O4 Dy1 134.51(16) . . ?
C14 O5 Dy1 135.20(16) . . ?
C16 O6 Dy1 137.73(17) . . ?
Dy1 O7 H1 128 . . ?
Dy1 O7 H2A 125.2 . . ?
H1 O7 H2A 106.8 . . ?
Dy1 O7 H2B 100.4 . . ?
H1 O7 H2B 92.2 . . ?
Dy1 O8 H3 143.1 . . ?
Dy1 O8 H4 116.1 . . ?
H3 O8 H4 100 . . ?
O1 C1 O2 121.8(2) . . ?
O1 C1 C2 119.1(2) . . ?
O2 C1 C2 119.1(2) . . ?
O1 C1 Dy1 60.94(13) . . ?
O2 C1 Dy1 61.02(13) . . ?
C2 C1 Dy1 176.96(17) . . ?
C3 C2 C7 119.5(2) . . ?
C3 C2 C1 118.8(2) . . ?
C7 C2 C1 121.6(2) . . ?
C3 C2 Cr1 71.38(14) . . ?
C7 C2 Cr1 70.64(14) . . ?
C1 C2 Cr1 131.48(17) . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 Cr1 71.65(14) . . ?
C4 C3 Cr1 72.24(15) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
Cr1 C3 H3A 128.8 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 Cr1 70.61(16) . . ?
C3 C4 Cr1 70.70(15) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
Cr1 C4 H4A 130.8 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 Cr1 72.58(16) . . ?
C6 C5 Cr1 71.44(16) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
Cr1 C5 H5A 128.7 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 Cr1 71.12(15) . . ?
C5 C6 Cr1 71.36(16) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
Cr1 C6 H6A 129.9 . . ?
C6 C7 C2 120.0(2) . . ?
C6 C7 Cr1 71.78(15) . . ?
C2 C7 Cr1 71.90(14) . . ?
C6 C7 H7A 120 . . ?
C2 C7 H7A 120 . . ?
Cr1 C7 H7A 128.6 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 125.0(2) . . ?
O3 C9 C8 116.3(2) . . ?
C10 C9 C8 118.7(2) . . ?
C9 C10 C11 124.8(2) . . ?
C9 C10 H10A 117.6 . . ?
C11 C10 H10A 117.6 . . ?
O4 C11 C10 124.0(2) . . ?
O4 C11 C12 116.7(2) . . ?
C10 C11 C12 119.4(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 C15 124.6(2) . . ?
O5 C14 C13 116.0(2) . . ?
C15 C14 C13 119.4(2) . . ?
C14 C15 C16 124.6(2) . . ?
C14 C15 H15A 117.7 . . ?
C16 C15 H15A 117.7 . . ?
O6 C16 C15 124.0(2) . . ?
O6 C16 C17 117.6(2) . . ?
C15 C16 C17 118.4(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9 C18 Cr1 177.3(3) . . ?
O10 C19 Cr1 178.0(3) . . ?
O11 C20 Cr1 179.2(3) . . ?

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 O3 0.9 1.87 2.755(3) 168.9 2_665
O7 H2A O7 0.9 2.17 3.056(4) 168.6 2_565
O7 H2B O5 0.9 2.4 3.043(3) 128.2 2_665
O8 H3 O5 0.9 1.93 2.803(3) 164 1_455
O8 H4 O2 0.9 2.19 2.868(3) 131.2 1_455


# 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 1519457'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;


_audit_creation_date             2017-01-17T18:45:23-00:00
_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         'C20 H23 Cr Gd O11'
_chemical_formula_sum            'C20 H23 Cr Gd O11'
_chemical_formula_weight         648.63

#----------------------------------------------------------------------------#
#                   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                   6.4819(5)
_cell_length_b                   13.6371(10)
_cell_length_c                   14.9951(11)
_cell_angle_alpha                116.9023(19)
_cell_angle_beta                 99.170(2)
_cell_angle_gamma                91.939(2)
_cell_volume                     1158.45(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3500
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      27.29
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.12
_exptl_crystal_density_diffrn    1.86
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             638

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

_exptl_absorpt_coefficient_mu    3.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5664
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'TWINABS 2012 (Sheldrick, 2012)'


#----------------------------------------------------------------------------#
#                   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  0.0603
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_number            5427
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.763
_diffrn_reflns_theta_max         27.786
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             5427
_reflns_number_gt                4601
_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  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   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+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5427
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.039
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.256

#----------------------------------------------------------------------------#
#                   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'
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'
Gd Gd -0.1653 3.9035 '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
Gd1 Gd 0.23357(5) 0.47931(3) 0.17191(2) 0.01251(10) Uani 1 1 d . . . . .
Cr1 Cr 0.06525(16) 0.22267(9) 0.39011(8) 0.0175(2) Uani 1 1 d . . . . .
O1 O 0.3235(7) 0.4623(4) 0.3282(4) 0.0217(10) Uani 1 1 d . . . . .
O2 O -0.0097(7) 0.4167(4) 0.2489(3) 0.0192(9) Uani 1 1 d . . . . .
O3 O -0.0345(7) 0.3581(4) 0.0325(3) 0.0151(9) Uani 1 1 d . . . . .
O4 O 0.3342(7) 0.3024(4) 0.1147(4) 0.0220(10) Uani 1 1 d . . . . .
O5 O -0.0294(7) 0.5986(4) 0.1777(4) 0.0214(10) Uani 1 1 d . . . . .
O6 O 0.3790(7) 0.6625(4) 0.2911(4) 0.0218(10) Uani 1 1 d . . . . .
O7 O 0.2922(8) 0.5248(4) 0.0367(4) 0.0265(11) Uani 1 1 d . . . . .
H1 H 0.220486 0.568846 0.022012 0.032 Uiso 1 1 d R U . . .
H2A H 0.396688 0.5204 0.026922 0.032 Uiso 0.5 1 d R U P A 1
H2B H 0.257549 0.461472 -0.020518 0.032 Uiso 0.5 1 d R U P B 2
O8 O 0.6066(7) 0.4812(4) 0.1759(4) 0.0270(11) Uani 1 1 d . . . . .
H3 H 0.661952 0.437049 0.180678 0.032 Uiso 1 1 d R U . . .
H4 H 0.699134 0.523917 0.184083 0.032 Uiso 1 1 d R U . . .
O9 O 0.4409(10) 0.1041(6) 0.3309(5) 0.0482(16) Uani 1 1 d . . . . .
O10 O -0.1395(11) 0.0904(6) 0.1694(5) 0.0522(18) Uani 1 1 d . . . . .
O11 O -0.0975(11) 0.0291(5) 0.4139(6) 0.0510(17) Uani 1 1 d . . . . .
C1 C 0.1374(10) 0.4248(5) 0.3191(5) 0.0173(13) Uani 1 1 d . . . . .
C2 C 0.0885(10) 0.3880(5) 0.3955(5) 0.0179(13) Uani 1 1 d . . . . .
C3 C 0.2534(11) 0.3881(5) 0.4686(5) 0.0192(13) Uani 1 1 d . . . . .
H3A H 0.394256 0.407841 0.467046 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2143(11) 0.3593(6) 0.5442(5) 0.0229(14) Uani 1 1 d . . . . .
H4A H 0.327098 0.360942 0.593992 0.028 Uiso 1 1 calc R U . . .
C5 C 0.0079(12) 0.3287(6) 0.5446(5) 0.0253(15) Uani 1 1 d . . . . .
H5A H -0.019152 0.307405 0.594291 0.03 Uiso 1 1 calc R U . . .
C6 C -0.1627(12) 0.3283(6) 0.4729(6) 0.0250(15) Uani 1 1 d . . . . .
H6A H -0.303205 0.308975 0.47519 0.03 Uiso 1 1 calc R U . . .
C7 C -0.1209(10) 0.3573(5) 0.3975(5) 0.0192(13) Uani 1 1 d . . . . .
H7A H -0.233834 0.356213 0.347989 0.023 Uiso 1 1 calc R U . . .
C8 C -0.3127(11) 0.2113(6) -0.0651(5) 0.0249(15) Uani 1 1 d . . . . .
H8A H -0.337517 0.131084 -0.08999 0.037 Uiso 1 1 calc R U . . .
H8B H -0.329307 0.227143 -0.123204 0.037 Uiso 1 1 calc R U . . .
H8C H -0.414524 0.247682 -0.022418 0.037 Uiso 1 1 calc R U . . .
C9 C -0.0933(10) 0.2540(5) -0.0032(5) 0.0179(13) Uani 1 1 d . . . . .
C10 C 0.0291(11) 0.1792(6) 0.0136(6) 0.0236(14) Uani 1 1 d . . . . .
H10A H -0.032823 0.104553 -0.015368 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2370(11) 0.2056(5) 0.0701(5) 0.0204(13) Uani 1 1 d . . . . .
C12 C 0.3511(12) 0.1160(6) 0.0793(6) 0.0306(17) Uani 1 1 d . . . . .
H12A H 0.289548 0.044075 0.021966 0.046 Uiso 1 1 calc R U . . .
H12B H 0.338348 0.115923 0.143509 0.046 Uiso 1 1 calc R U . . .
H12C H 0.500092 0.129171 0.078318 0.046 Uiso 1 1 calc R U . . .
C13 C -0.2293(11) 0.7411(6) 0.1791(6) 0.0266(15) Uani 1 1 d . . . . .
H13A H -0.222507 0.821842 0.217696 0.04 Uiso 1 1 calc R U . . .
H13B H -0.350523 0.706157 0.190195 0.04 Uiso 1 1 calc R U . . .
H13C H -0.244217 0.719365 0.10634 0.04 Uiso 1 1 calc R U . . .
C14 C -0.0304(10) 0.7043(5) 0.2148(5) 0.0184(13) Uani 1 1 d . . . . .
C15 C 0.1336(11) 0.7826(5) 0.2818(5) 0.0222(14) Uani 1 1 d . . . . .
H15A H 0.113703 0.858294 0.304495 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3298(11) 0.7590(5) 0.3194(5) 0.0183(13) Uani 1 1 d . . . . .
C17 C 0.4865(13) 0.8551(6) 0.3982(6) 0.0328(17) Uani 1 1 d . . . . .
H17A H 0.467471 0.920212 0.387365 0.049 Uiso 1 1 calc R U . . .
H17B H 0.629635 0.835951 0.392021 0.049 Uiso 1 1 calc R U . . .
H17C H 0.464093 0.87179 0.466501 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2997(11) 0.1527(6) 0.3556(6) 0.0275(15) Uani 1 1 d . . . . .
C19 C -0.0616(12) 0.1425(6) 0.2536(6) 0.0291(16) Uani 1 1 d . . . . .
C20 C -0.0337(13) 0.1038(6) 0.4062(6) 0.0294(16) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
Gd1 O4 2.322(5) . ?
Gd1 O6 2.364(5) . ?
Gd1 O3 2.375(4) . ?
Gd1 O5 2.380(4) . ?
Gd1 O8 2.408(5) . ?
Gd1 O2 2.435(4) . ?
Gd1 O1 2.439(4) . ?
Gd1 O7 2.450(5) . ?
Gd1 C1 2.775(6) . ?
Cr1 C18 1.841(8) . ?
Cr1 C20 1.852(7) . ?
Cr1 C19 1.855(8) . ?
Cr1 C7 2.202(6) . ?
Cr1 C5 2.208(7) . ?
Cr1 C6 2.216(7) . ?
Cr1 C3 2.217(7) . ?
Cr1 C2 2.218(6) . ?
Cr1 C4 2.240(7) . ?
O1 C1 1.256(8) . ?
O2 C1 1.263(7) . ?
O3 C9 1.287(8) . ?
O4 C11 1.265(8) . ?
O5 C14 1.290(8) . ?
O6 C16 1.257(8) . ?
O7 H1 0.8558 . ?
O7 H2A 0.7148 . ?
O7 H2B 0.8872 . ?
O8 H3 0.7356 . ?
O8 H4 0.7766 . ?
O9 C18 1.158(9) . ?
O10 C19 1.146(10) . ?
O11 C20 1.148(9) . ?
C1 C2 1.514(8) . ?
C2 C3 1.403(9) . ?
C2 C7 1.415(9) . ?
C3 C4 1.411(9) . ?
C3 H3A 0.95 . ?
C4 C5 1.390(10) . ?
C4 H4A 0.95 . ?
C5 C6 1.413(10) . ?
C5 H5A 0.95 . ?
C6 C7 1.415(9) . ?
C6 H6A 0.95 . ?
C7 H7A 0.95 . ?
C8 C9 1.502(9) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.400(9) . ?
C10 C11 1.411(10) . ?
C10 H10A 0.95 . ?
C11 C12 1.496(9) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.506(9) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C15 1.375(10) . ?
C15 C16 1.415(9) . ?
C15 H15A 0.95 . ?
C16 C17 1.507(10) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 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
O4 Gd1 O6 137.68(16) . . ?
O4 Gd1 O3 73.17(15) . . ?
O6 Gd1 O3 148.65(15) . . ?
O4 Gd1 O5 150.30(16) . . ?
O6 Gd1 O5 71.74(16) . . ?
O3 Gd1 O5 78.24(15) . . ?
O4 Gd1 O8 68.37(16) . . ?
O6 Gd1 O8 75.15(17) . . ?
O3 Gd1 O8 125.73(16) . . ?
O5 Gd1 O8 138.15(16) . . ?
O4 Gd1 O2 84.68(16) . . ?
O6 Gd1 O2 107.53(17) . . ?
O3 Gd1 O2 75.50(15) . . ?
O5 Gd1 O2 80.50(15) . . ?
O8 Gd1 O2 134.54(16) . . ?
O4 Gd1 O1 76.87(17) . . ?
O6 Gd1 O1 78.62(16) . . ?
O3 Gd1 O1 122.74(15) . . ?
O5 Gd1 O1 113.32(17) . . ?
O8 Gd1 O1 83.81(17) . . ?
O2 Gd1 O1 53.92(15) . . ?
O4 Gd1 O7 102.19(17) . . ?
O6 Gd1 O7 87.85(17) . . ?
O3 Gd1 O7 77.62(16) . . ?
O5 Gd1 O7 79.02(16) . . ?
O8 Gd1 O7 74.82(17) . . ?
O2 Gd1 O7 148.94(16) . . ?
O1 Gd1 O7 157.08(16) . . ?
O4 Gd1 C1 78.67(18) . . ?
O6 Gd1 C1 94.13(18) . . ?
O3 Gd1 C1 98.99(17) . . ?
O5 Gd1 C1 98.27(18) . . ?
O8 Gd1 C1 109.05(18) . . ?
O2 Gd1 C1 27.06(17) . . ?
O1 Gd1 C1 26.90(17) . . ?
O7 Gd1 C1 176.00(18) . . ?
C18 Cr1 C20 87.9(3) . . ?
C18 Cr1 C19 87.1(3) . . ?
C20 Cr1 C19 87.0(4) . . ?
C18 Cr1 C7 147.6(3) . . ?
C20 Cr1 C7 123.7(3) . . ?
C19 Cr1 C7 88.0(3) . . ?
C18 Cr1 C5 127.7(3) . . ?
C20 Cr1 C5 86.4(3) . . ?
C19 Cr1 C5 144.2(3) . . ?
C7 Cr1 C5 67.1(2) . . ?
C18 Cr1 C6 164.6(3) . . ?
C20 Cr1 C6 92.8(3) . . ?
C19 Cr1 C6 108.2(3) . . ?
C7 Cr1 C6 37.4(2) . . ?
C5 Cr1 C6 37.3(3) . . ?
C18 Cr1 C3 91.9(3) . . ?
C20 Cr1 C3 144.7(3) . . ?
C19 Cr1 C3 128.3(3) . . ?
C7 Cr1 C3 66.7(2) . . ?
C5 Cr1 C3 66.1(3) . . ?
C6 Cr1 C3 78.7(3) . . ?
C18 Cr1 C2 111.9(3) . . ?
C20 Cr1 C2 159.9(3) . . ?
C19 Cr1 C2 97.0(3) . . ?
C7 Cr1 C2 37.3(2) . . ?
C5 Cr1 C2 78.9(2) . . ?
C6 Cr1 C2 67.2(2) . . ?
C3 Cr1 C2 36.9(2) . . ?
C18 Cr1 C4 98.6(3) . . ?
C20 Cr1 C4 108.3(3) . . ?
C19 Cr1 C4 163.7(3) . . ?
C7 Cr1 C4 79.0(3) . . ?
C5 Cr1 C4 36.4(3) . . ?
C6 Cr1 C4 66.6(3) . . ?
C3 Cr1 C4 36.9(2) . . ?
C2 Cr1 C4 66.8(2) . . ?
C1 O1 Gd1 91.7(4) . . ?
C1 O2 Gd1 91.6(4) . . ?
C9 O3 Gd1 131.0(4) . . ?
C11 O4 Gd1 134.8(4) . . ?
C14 O5 Gd1 135.0(4) . . ?
C16 O6 Gd1 138.1(4) . . ?
Gd1 O7 H1 122.4 . . ?
Gd1 O7 H2A 114.3 . . ?
H1 O7 H2A 117.8 . . ?
Gd1 O7 H2B 105.1 . . ?
H1 O7 H2B 102 . . ?
Gd1 O8 H3 120.2 . . ?
Gd1 O8 H4 136.4 . . ?
H3 O8 H4 102.2 . . ?
O1 C1 O2 122.6(6) . . ?
O1 C1 C2 118.4(5) . . ?
O2 C1 C2 118.9(6) . . ?
O1 C1 Gd1 61.4(3) . . ?
O2 C1 Gd1 61.3(3) . . ?
C2 C1 Gd1 176.5(4) . . ?
C3 C2 C7 119.1(6) . . ?
C3 C2 C1 119.4(6) . . ?
C7 C2 C1 121.5(6) . . ?
C3 C2 Cr1 71.5(4) . . ?
C7 C2 Cr1 70.7(4) . . ?
C1 C2 Cr1 131.7(4) . . ?
C2 C3 C4 121.4(6) . . ?
C2 C3 Cr1 71.6(4) . . ?
C4 C3 Cr1 72.4(4) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
Cr1 C3 H3A 129.1 . . ?
C5 C4 C3 118.9(6) . . ?
C5 C4 Cr1 70.6(4) . . ?
C3 C4 Cr1 70.7(4) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
Cr1 C4 H4A 130.7 . . ?
C4 C5 C6 121.5(6) . . ?
C4 C5 Cr1 73.0(4) . . ?
C6 C5 Cr1 71.7(4) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
Cr1 C5 H5A 128.4 . . ?
C5 C6 C7 118.9(6) . . ?
C5 C6 Cr1 71.1(4) . . ?
C7 C6 Cr1 70.8(4) . . ?
C5 C6 H6A 120.5 . . ?
C7 C6 H6A 120.5 . . ?
Cr1 C6 H6A 130 . . ?
C6 C7 C2 120.3(6) . . ?
C6 C7 Cr1 71.8(4) . . ?
C2 C7 Cr1 71.9(4) . . ?
C6 C7 H7A 119.9 . . ?
C2 C7 H7A 119.9 . . ?
Cr1 C7 H7A 128.6 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 125.0(6) . . ?
O3 C9 C8 116.9(6) . . ?
C10 C9 C8 118.0(6) . . ?
C9 C10 C11 125.3(6) . . ?
C9 C10 H10A 117.3 . . ?
C11 C10 H10A 117.3 . . ?
O4 C11 C10 123.3(6) . . ?
O4 C11 C12 117.3(6) . . ?
C10 C11 C12 119.4(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 C15 125.2(6) . . ?
O5 C14 C13 115.4(6) . . ?
C15 C14 C13 119.4(6) . . ?
C14 C15 C16 124.9(6) . . ?
C14 C15 H15A 117.5 . . ?
C16 C15 H15A 117.5 . . ?
O6 C16 C15 123.5(6) . . ?
O6 C16 C17 118.6(6) . . ?
C15 C16 C17 117.9(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9 C18 Cr1 176.8(7) . . ?
O10 C19 Cr1 178.2(7) . . ?
O11 C20 Cr1 178.5(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 O3 0.86 1.9 2.747(6) 169.1 2_565
O7 H2B O5 0.89 2.34 3.039(7) 135.8 2_565
O7 H2A O7 0.71 2.35 3.054(9) 168.4 2_665
O8 H3 O2 0.74 2.29 2.883(6) 138.1 1_655
O8 H4 O5 0.78 2.04 2.796(7) 164.3 1_655


# 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_Eu_1d
_database_code_depnum_ccdc_archive 'CCDC 1519452'
_audit_update_record             
;
2017-01-31 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;

_audit_creation_date             2015-11-16T22:15:43-00:00
_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         'C20 H21 Cr Eu O10'
_chemical_formula_sum            'C20 H21 Cr Eu O10'
_chemical_formula_weight         625.33

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.3696(10)
_cell_length_b                   10.6048(5)
_cell_length_c                   18.9372(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.2180(10)
_cell_angle_gamma                90
_cell_volume                     4680.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7893
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      28.76

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2464

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

_exptl_absorpt_coefficient_mu    3.17
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_absorpt_correction_T_min  0.5556
_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  0.0494
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_number            31667
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         30.051
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             6845
_reflns_number_gt                5291
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6845
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0614
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.114

#----------------------------------------------------------------------------#
#                   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'
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'
Eu Eu -0.1578 3.6682 '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
Eu1 Eu 0.25168(2) 0.59122(2) 0.23493(2) 0.01584(4) Uani 1 1 d . . . . .
Cr1 Cr 0.39392(2) 0.27757(4) 0.04290(2) 0.02202(10) Uani 1 1 d . . . . .
O1 O 0.27401(8) 0.44250(17) 0.15105(10) 0.0227(4) Uani 1 1 d . . . . .
O2 O 0.27320(8) 0.24333(17) 0.18724(10) 0.0237(4) Uani 1 1 d . . . . .
O3 O 0.32633(8) 0.72273(17) 0.20093(11) 0.0253(4) Uani 1 1 d . . . . .
O4 O 0.33840(8) 0.52319(18) 0.29581(10) 0.0236(4) Uani 1 1 d . . . . .
O5 O 0.21018(8) 0.71142(17) 0.14133(10) 0.0246(4) Uani 1 1 d . . . . .
O6 O 0.15569(8) 0.52493(18) 0.21543(10) 0.0254(4) Uani 1 1 d . . . . .
O7 O 0.45052(11) 0.5318(2) 0.05777(15) 0.0507(7) Uani 1 1 d . . . . .
O8 O 0.50122(10) 0.1774(3) -0.01497(14) 0.0536(7) Uani 1 1 d . . . . .
O9 O 0.44287(12) 0.2131(3) 0.18932(14) 0.0588(8) Uani 1 1 d . . . . .
O10 O 0.23221(9) 0.43897(18) 0.32509(11) 0.0224(4) Uani 1 1 d . . . . .
H1 H 0.2086(14) 0.391(3) 0.3140(18) 0.027 Uiso 1 1 d . U . . .
H2 H 0.2582(15) 0.396(3) 0.3391(18) 0.027 Uiso 1 1 d . U . . .
C1 C 0.28296(11) 0.3271(2) 0.14301(13) 0.0169(5) Uani 1 1 d . . . . .
C2 C 0.30500(11) 0.2864(2) 0.07423(14) 0.0181(5) Uani 1 1 d . . . . .
C3 C 0.31162(11) 0.3752(3) 0.02013(14) 0.0220(6) Uani 1 1 d . . . . .
H3A H 0.3023 0.4611 0.0276 0.026 Uiso 1 1 calc R U . . .
C4 C 0.33197(13) 0.3381(3) -0.04492(15) 0.0288(7) Uani 1 1 d . . . . .
H4A H 0.3358 0.3983 -0.0814 0.035 Uiso 1 1 calc R U . . .
C5 C 0.34643(13) 0.2119(3) -0.05530(17) 0.0341(7) Uani 1 1 d . . . . .
H5A H 0.361 0.1869 -0.0987 0.041 Uiso 1 1 calc R U . . .
C6 C 0.33962(13) 0.1213(3) -0.00205(17) 0.0323(7) Uani 1 1 d . . . . .
H6A H 0.3487 0.0354 -0.01 0.039 Uiso 1 1 calc R U . . .
C7 C 0.31939(12) 0.1585(3) 0.06243(16) 0.0252(6) Uani 1 1 d . . . . .
H7A H 0.3152 0.0978 0.0986 0.03 Uiso 1 1 calc R U . . .
C8 C 0.41002(14) 0.8033(3) 0.15381(18) 0.0359(7) Uani 1 1 d . . . . .
H8A H 0.4032 0.8889 0.1709 0.054 Uiso 1 1 calc R U . . .
H8B H 0.3947 0.7957 0.1044 0.054 Uiso 1 1 calc R U . . .
H8C H 0.4513 0.7863 0.157 0.054 Uiso 1 1 calc R U . . .
C9 C 0.38042(12) 0.7092(3) 0.19883(16) 0.0257(6) Uani 1 1 d . . . . .
C10 C 0.41249(12) 0.6171(3) 0.23564(18) 0.0322(7) Uani 1 1 d . . . . .
H10A H 0.4521 0.6113 0.2278 0.039 Uiso 1 1 calc R U . . .
C11 C 0.39077(12) 0.5323(3) 0.28334(16) 0.0257(6) Uani 1 1 d . . . . .
C12 C 0.43184(14) 0.4455(3) 0.3254(2) 0.0415(8) Uani 1 1 d . . . . .
H12A H 0.4189 0.358 0.3191 0.062 Uiso 1 1 calc R U . . .
H12B H 0.4329 0.4679 0.3756 0.062 Uiso 1 1 calc R U . . .
H12C H 0.4703 0.4542 0.3085 0.062 Uiso 1 1 calc R U . . .
C13 C 0.16078(17) 0.7920(3) 0.03782(18) 0.0449(9) Uani 1 1 d . . . . .
H13A H 0.1222 0.7881 0.0137 0.067 Uiso 1 1 calc R U . . .
H13B H 0.1891 0.7657 0.0051 0.067 Uiso 1 1 calc R U . . .
H13C H 0.169 0.8787 0.0535 0.067 Uiso 1 1 calc R U . . .
C14 C 0.16394(13) 0.7057(3) 0.10087(15) 0.0264(6) Uani 1 1 d . . . . .
C15 C 0.11765(13) 0.6283(3) 0.11190(16) 0.0287(6) Uani 1 1 d . . . . .
H15A H 0.0856 0.6314 0.0781 0.034 Uiso 1 1 calc R U . . .
C16 C 0.11485(12) 0.5459(3) 0.16929(16) 0.0241(6) Uani 1 1 d . . . . .
C17 C 0.05909(13) 0.4774(3) 0.17755(19) 0.0372(8) Uani 1 1 d . . . . .
H17A H 0.0669 0.3881 0.1872 0.056 Uiso 1 1 calc R U . . .
H17B H 0.0342 0.4855 0.1338 0.056 Uiso 1 1 calc R U . . .
H17C H 0.0399 0.5143 0.217 0.056 Uiso 1 1 calc R U . . .
C18 C 0.42888(13) 0.4337(3) 0.05190(17) 0.0313(7) Uani 1 1 d . . . . .
C19 C 0.45995(13) 0.2161(3) 0.00740(17) 0.0342(7) Uani 1 1 d . . . . .
C20 C 0.42424(13) 0.2382(3) 0.13323(17) 0.0335(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
Eu1 O2 2.2889(18) 4 ?
Eu1 O1 2.3247(18) . ?
Eu1 O5 2.3354(18) . ?
Eu1 O6 2.3537(19) . ?
Eu1 O3 2.3597(18) . ?
Eu1 O4 2.3693(18) . ?
Eu1 O10 2.417(2) . ?
Cr1 C19 1.847(3) . ?
Cr1 C18 1.848(3) . ?
Cr1 C20 1.851(3) . ?
Cr1 C3 2.199(3) . ?
Cr1 C7 2.205(3) . ?
Cr1 C2 2.205(3) . ?
Cr1 C5 2.207(3) . ?
Cr1 C4 2.218(3) . ?
Cr1 C6 2.219(3) . ?
O1 C1 1.252(3) . ?
O2 C1 1.253(3) . ?
O2 Eu1 2.2889(18) 4_545 ?
O3 C9 1.276(3) . ?
O4 C11 1.267(3) . ?
O5 C14 1.279(3) . ?
O6 C16 1.265(3) . ?
O7 C18 1.158(4) . ?
O8 C19 1.156(4) . ?
O9 C20 1.149(4) . ?
O10 H1 0.77(3) . ?
O10 H2 0.79(3) . ?
C1 C2 1.499(4) . ?
C2 C3 1.408(4) . ?
C2 C7 1.419(4) . ?
C3 C4 1.409(4) . ?
C3 H3A 0.95 . ?
C4 C5 1.397(4) . ?
C4 H4A 0.95 . ?
C5 C6 1.410(5) . ?
C5 H5A 0.95 . ?
C6 C7 1.398(4) . ?
C6 H6A 0.95 . ?
C7 H7A 0.95 . ?
C8 C9 1.513(4) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.387(4) . ?
C10 C11 1.397(4) . ?
C10 H10A 0.95 . ?
C11 C12 1.513(4) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.502(4) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C15 1.386(4) . ?
C15 C16 1.400(4) . ?
C15 H15A 0.95 . ?
C16 C17 1.510(4) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 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
O2 Eu1 O1 176.90(7) 4 . ?
O2 Eu1 O5 89.61(7) 4 . ?
O1 Eu1 O5 87.32(7) . . ?
O2 Eu1 O6 91.56(7) 4 . ?
O1 Eu1 O6 87.10(7) . . ?
O5 Eu1 O6 72.92(7) . . ?
O2 Eu1 O3 89.25(7) 4 . ?
O1 Eu1 O3 90.40(7) . . ?
O5 Eu1 O3 75.19(7) . . ?
O6 Eu1 O3 148.09(7) . . ?
O2 Eu1 O4 98.62(7) 4 . ?
O1 Eu1 O4 84.20(7) . . ?
O5 Eu1 O4 145.91(7) . . ?
O6 Eu1 O4 139.16(7) . . ?
O3 Eu1 O4 71.92(7) . . ?
O2 Eu1 O10 86.90(7) 4 . ?
O1 Eu1 O10 95.33(7) . . ?
O5 Eu1 O10 144.24(7) . . ?
O6 Eu1 O10 71.62(7) . . ?
O3 Eu1 O10 140.24(7) . . ?
O4 Eu1 O10 69.61(7) . . ?
C19 Cr1 C18 88.53(15) . . ?
C19 Cr1 C20 89.05(14) . . ?
C18 Cr1 C20 88.88(14) . . ?
C19 Cr1 C3 146.83(13) . . ?
C18 Cr1 C3 88.32(12) . . ?
C20 Cr1 C3 123.89(12) . . ?
C19 Cr1 C7 123.40(13) . . ?
C18 Cr1 C7 147.87(12) . . ?
C20 Cr1 C7 88.23(13) . . ?
C3 Cr1 C7 67.17(10) . . ?
C19 Cr1 C2 160.44(13) . . ?
C18 Cr1 C2 110.86(12) . . ?
C20 Cr1 C2 93.74(12) . . ?
C3 Cr1 C2 37.30(10) . . ?
C7 Cr1 C2 37.55(9) . . ?
C19 Cr1 C5 87.92(13) . . ?
C18 Cr1 C5 123.48(14) . . ?
C20 Cr1 C5 147.37(14) . . ?
C3 Cr1 C5 66.73(11) . . ?
C7 Cr1 C5 66.80(11) . . ?
C2 Cr1 C5 79.31(10) . . ?
C19 Cr1 C4 110.24(13) . . ?
C18 Cr1 C4 94.00(12) . . ?
C20 Cr1 C4 160.54(13) . . ?
C3 Cr1 C4 37.20(10) . . ?
C7 Cr1 C4 79.12(11) . . ?
C2 Cr1 C4 67.24(10) . . ?
C5 Cr1 C4 36.82(12) . . ?
C19 Cr1 C6 93.79(13) . . ?
C18 Cr1 C6 160.19(13) . . ?
C20 Cr1 C6 110.81(14) . . ?
C3 Cr1 C6 78.99(11) . . ?
C7 Cr1 C6 36.86(11) . . ?
C2 Cr1 C6 67.12(10) . . ?
C5 Cr1 C6 37.16(12) . . ?
C4 Cr1 C6 66.73(12) . . ?
C1 O1 Eu1 142.53(17) . . ?
C1 O2 Eu1 175.74(19) . 4_545 ?
C9 O3 Eu1 134.10(18) . . ?
C11 O4 Eu1 133.59(19) . . ?
C14 O5 Eu1 135.54(18) . . ?
C16 O6 Eu1 135.85(19) . . ?
Eu1 O10 H1 115(2) . . ?
Eu1 O10 H2 116(2) . . ?
H1 O10 H2 103(3) . . ?
O1 C1 O2 124.8(2) . . ?
O1 C1 C2 117.3(2) . . ?
O2 C1 C2 117.9(2) . . ?
C3 C2 C7 119.0(2) . . ?
C3 C2 C1 120.2(2) . . ?
C7 C2 C1 120.8(2) . . ?
C3 C2 Cr1 71.13(15) . . ?
C7 C2 Cr1 71.22(15) . . ?
C1 C2 Cr1 129.56(18) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 Cr1 71.57(15) . . ?
C4 C3 Cr1 72.14(17) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
Cr1 C3 H3A 129.1 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 Cr1 71.17(18) . . ?
C3 C4 Cr1 70.67(16) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
Cr1 C4 H4A 130.4 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 Cr1 72.02(18) . . ?
C6 C5 Cr1 71.87(18) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
Cr1 C5 H5A 128.8 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 Cr1 71.02(17) . . ?
C5 C6 Cr1 70.97(18) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
Cr1 C6 H6A 130.4 . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 Cr1 72.12(17) . . ?
C2 C7 Cr1 71.23(15) . . ?
C6 C7 H7A 119.8 . . ?
C2 C7 H7A 119.8 . . ?
Cr1 C7 H7A 129.3 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 124.3(3) . . ?
O3 C9 C8 116.0(3) . . ?
C10 C9 C8 119.7(3) . . ?
C9 C10 C11 124.7(3) . . ?
C9 C10 H10A 117.6 . . ?
C11 C10 H10A 117.6 . . ?
O4 C11 C10 124.9(3) . . ?
O4 C11 C12 116.1(3) . . ?
C10 C11 C12 119.0(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 C15 124.9(3) . . ?
O5 C14 C13 115.9(3) . . ?
C15 C14 C13 119.2(3) . . ?
C14 C15 C16 124.6(3) . . ?
C14 C15 H15A 117.7 . . ?
C16 C15 H15A 117.7 . . ?
O6 C16 C15 124.7(3) . . ?
O6 C16 C17 117.2(3) . . ?
C15 C16 C17 118.1(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C18 Cr1 179.6(3) . . ?
O8 C19 Cr1 179.8(4) . . ?
O9 C20 Cr1 179.6(3) . . ?

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
O10 H2 O5 0.79(3) 2.12(3) 2.813(3) 147(3) 4_545
O10 H1 O3 0.77(3) 1.98(3) 2.697(3) 157(3) 4_545
C15 H15A O8 0.95 2.59 3.534(4) 171 3_455

