# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_05
_database_code_depnum_ccdc_archive 'CCDC 2019425'
loop_
_audit_author_name
_audit_author_address
'Maxim Shmelev'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2021-11-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H42 Cr2 Gd2 O33, 8.5(H2 O)'
_chemical_formula_sum            'C30 H59 Cr2 Gd2 O41.50'
_chemical_formula_weight         1502.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   16.2257(6)
_cell_length_b                   16.2257(6)
_cell_length_c                   38.4293(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10117.4(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.745
_exptl_absorpt_coefficient_mu    3.123
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1367 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.7866.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5976
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            50195
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.775
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                9054
_reflns_number_total             9940
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Flack x determined using 3532 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         9940
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0670
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Gd1-H1A \\sim Gd1-H1B
 with sigma of 0.02
 Gd1-H5A \\sim Gd1-H5B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O8S) = Uanis(O8S')
4. Others
 Sof(O8S')=Sof(H8SC)=Sof(H8SD)=1-FVAR(1)
 Sof(O8S)=Sof(H8SA)=Sof(H8SB)=FVAR(1)
 Sof(O9S')=Sof(H9SC)=Sof(H9SD)=1-FVAR(2)
 Sof(O9S)=Sof(H9SA)=Sof(H9SB)=FVAR(2)
 Fixed Sof: H1SA(0.5) H1SB(0.5)
5.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B),
 O7(H7A,H7B), O8(H8A,H8B), O9(H9A,H9B), O1S(H1SA,H1SB), O2S(H2SA,H2SB),
 O3S(H3SA,H3SB), O4S(H4SA,H4SB), O5S(H5SA,H5SB), O6S(H6SA,H6SB), O7S(H7SA,H7SB),
  O8S(H8SA,H8SB), O8S'(H8SC,H8SD), O9S(H9SA,H9SB), O9S'(H9SC,H9SD)
5.b Secondary CH2 refined with riding coordinates:
 C4B(H4BA,H4BB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C5B(H5BA,H5BB), C9B(H9BA,
 H9BB), C9A(H9AA,H9AB), C10A(H10A,H10B), C10B(H10C,H10D), C14A(H14A,H14B),
 C14B(H14C,H14D), C15A(H15A,H15B), C15B(H15C,H15D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.93164(2) 0.66524(2) 0.22119(2) 0.01339(9) Uani 1 1 d D . . . .
Cr1 Cr 0.24137(7) 0.32772(7) 0.36893(3) 0.0110(2) Uani 1 1 d . . . . .
O1A O 0.3286(3) 0.4108(3) 0.36511(11) 0.0144(11) Uani 1 1 d . . . . .
O1B O 0.6940(3) 0.7083(3) 0.35822(12) 0.0199(12) Uani 1 1 d . . . . .
O1 O 1.0239(3) 0.6213(3) 0.26639(12) 0.0232(13) Uani 1 1 d . . . . .
H1A H 1.015904 0.569720 0.271542 0.035 Uiso 1 1 d DR U . . .
H1B H 1.063514 0.636840 0.280162 0.035 Uiso 1 1 d DR U . . .
C1A C 0.3381(4) 0.4701(4) 0.34382(18) 0.0115(15) Uani 1 1 d . . . . .
C1B C 0.6792(4) 0.6513(4) 0.33640(18) 0.0146(16) Uani 1 1 d . . . . .
Gd2 Gd 0.50939(2) 0.56933(2) 0.37830(2) 0.01187(8) Uani 1 1 d . . . . .
Cr2 Cr 0.78335(7) 0.78792(7) 0.36276(3) 0.0134(3) Uani 1 1 d . . . . .
O2A O 0.1920(3) 0.3676(3) 0.32590(12) 0.0165(12) Uani 1 1 d . . . . .
O2B O 0.8364(3) 0.7397(3) 0.32124(12) 0.0154(11) Uani 1 1 d . . . . .
O2 O 0.9087(3) 0.5215(3) 0.22766(13) 0.0201(12) Uani 1 1 d . . . . .
H2A H 0.890304 0.472419 0.214837 0.12(5) Uiso 1 1 d R . . . .
H2B H 0.940174 0.487729 0.244207 0.16(6) Uiso 1 1 d R . . . .
C2A C 0.2863(4) 0.4776(4) 0.31176(17) 0.0122(15) Uani 1 1 d . . . . .
C2B C 0.7362(5) 0.6356(5) 0.30628(18) 0.0154(16) Uani 1 1 d . . . . .
O3A O 0.3912(3) 0.5241(3) 0.34865(13) 0.0204(12) Uani 1 1 d . . . . .
O3B O 0.6166(3) 0.6062(3) 0.33917(13) 0.0198(12) Uani 1 1 d . . . . .
C3A C 0.2129(4) 0.4243(5) 0.30401(18) 0.0160(16) Uani 1 1 d . . . . .
C3B C 0.8128(5) 0.6838(5) 0.29978(19) 0.0175(17) Uani 1 1 d . . . . .
O3 O 1.0102(3) 0.7818(3) 0.23933(15) 0.0330(14) Uani 1 1 d . . . . .
H3A H 0.985633 0.805593 0.256797 0.049 Uiso 1 1 d R U . . .
H3B H 1.056973 0.765023 0.247767 0.049 Uiso 1 1 d R U . . .
O4A O 0.1727(3) 0.4362(3) 0.27757(13) 0.0256(12) Uani 1 1 d . . . . .
O4 O 0.8208(3) 0.7625(3) 0.21619(12) 0.0231(12) Uani 1 1 d . . . . .
H4A H 0.796140 0.766789 0.236196 0.035 Uiso 1 1 d R U . . .
H4B H 0.783360 0.742889 0.202306 0.035 Uiso 1 1 d R U . . .
O4B O 0.8539(3) 0.6675(3) 0.27327(12) 0.0208(12) Uani 1 1 d . . . . .
C4B C 0.7377(5) 0.5459(5) 0.2935(2) 0.026(2) Uani 1 1 d . . . . .
H4BA H 0.789850 0.524969 0.283496 0.032 Uiso 1 1 calc R U . . .
H4BB H 0.705881 0.504811 0.306997 0.032 Uiso 1 1 calc R U . . .
C4A C 0.3345(5) 0.5058(5) 0.27947(19) 0.0227(18) Uani 1 1 d . . . . .
H4AA H 0.394749 0.513318 0.281862 0.027 Uiso 1 1 calc R U . . .
H4AB H 0.316342 0.484632 0.256559 0.027 Uiso 1 1 calc R U . . .
O5A O 0.1795(3) 0.4084(3) 0.39559(11) 0.0126(11) Uani 1 1 d . . . . .
O5B O 0.7265(3) 0.8326(3) 0.40267(12) 0.0196(12) Uani 1 1 d . . . . .
O5 O 0.9526(4) 0.7551(4) 0.17064(14) 0.0338(16) Uani 1 1 d . . . . .
H5A H 0.996886 0.731032 0.162841 0.051 Uiso 1 1 d DR U . . .
H5B H 0.943436 0.794813 0.155971 0.051 Uiso 1 1 d DR U . . .
C5A C 0.2809(5) 0.5651(5) 0.29710(19) 0.0214(17) Uani 1 1 d . . . . .
H5AA H 0.229160 0.581161 0.285222 0.026 Uiso 1 1 calc R U . . .
H5AB H 0.307544 0.609838 0.310518 0.026 Uiso 1 1 calc R U . . .
C5B C 0.6917(5) 0.6059(5) 0.27338(19) 0.0247(19) Uani 1 1 d . . . . .
H5BA H 0.630797 0.602643 0.274128 0.030 Uiso 1 1 calc R U . . .
H5BB H 0.714759 0.622799 0.250629 0.030 Uiso 1 1 calc R U . . .
O6A O 0.1495(3) 0.2504(3) 0.37379(12) 0.0158(11) Uani 1 1 d . . . . .
O6B O 0.7286(3) 0.8650(3) 0.33183(12) 0.0217(13) Uani 1 1 d . . . . .
C6A C 0.0954(4) 0.2462(4) 0.39757(17) 0.0130(16) Uani 1 1 d . . . . .
O6 O 0.6183(3) 0.5215(3) 0.41380(14) 0.0264(14) Uani 1 1 d . . . . .
H6A H 0.648562 0.563091 0.420236 0.040 Uiso 1 1 d R U . . .
H6B H 0.651202 0.491071 0.401356 0.040 Uiso 1 1 d R U . . .
C6B C 0.6658(5) 0.8822(5) 0.40479(19) 0.0191(17) Uani 1 1 d . . . . .
O7A O 0.1151(3) 0.4489(3) 0.44318(13) 0.0190(12) Uani 1 1 d . . . . .
O7B O 0.6291(4) 0.8920(4) 0.43287(14) 0.0319(15) Uani 1 1 d . . . . .
O7 O 0.5706(4) 0.6881(3) 0.40669(13) 0.0225(12) Uani 1 1 d . . . . .
H7A H 0.540109 0.736498 0.413352 0.05(3) Uiso 1 1 d R . . . .
H7B H 0.611649 0.698398 0.396542 0.04(3) Uiso 1 1 d R . . . .
C7B C 0.6386(4) 0.9303(5) 0.37366(19) 0.0201(16) Uani 1 1 d . . . . .
C7A C 0.0902(5) 0.3122(4) 0.42486(17) 0.0148(16) Uani 1 1 d . . . . .
O8A O 0.0478(3) 0.1865(3) 0.40026(13) 0.0210(13) Uani 1 1 d . . . . .
O8B O 0.6488(4) 0.9670(4) 0.31464(15) 0.0433(18) Uani 1 1 d . . . . .
O8 O 0.4136(3) 0.6172(3) 0.42261(14) 0.0272(14) Uani 1 1 d . . . . .
H8A H 0.437069 0.613638 0.442916 0.041 Uiso 1 1 d R U . . .
H8B H 0.404489 0.669578 0.419806 0.041 Uiso 1 1 d R U . . .
C8B C 0.6746(5) 0.9216(5) 0.33788(19) 0.0206(17) Uani 1 1 d . . . . .
C8A C 0.1302(5) 0.3943(4) 0.42116(18) 0.0146(16) Uani 1 1 d . . . . .
O9A O 0.3032(3) 0.2481(3) 0.34175(11) 0.0149(11) Uani 1 1 d . . . . .
O9B O 0.8416(3) 0.7136(3) 0.39379(13) 0.0172(11) Uani 1 1 d . . . . .
O9 O 0.4564(3) 0.4536(3) 0.41311(14) 0.0247(13) Uani 1 1 d . . . . .
H9A H 0.406615 0.423139 0.406222 0.05(3) Uiso 1 1 d R . . . .
H9B H 0.488045 0.430959 0.432722 0.04(2) Uiso 1 1 d R . . . .
C9B C 0.5480(5) 0.9571(5) 0.3739(2) 0.031(2) Uani 1 1 d . . . . .
H9BA H 0.519776 0.962569 0.351189 0.038 Uiso 1 1 calc R U . . .
H9BB H 0.512688 0.936383 0.393022 0.038 Uiso 1 1 calc R U . . .
C9A C 0.0895(6) 0.2798(5) 0.4628(2) 0.036(2) Uani 1 1 d . . . . .
H9AA H 0.093916 0.219513 0.466329 0.043 Uiso 1 1 calc R U . . .
H9AB H 0.117202 0.313645 0.480740 0.043 Uiso 1 1 calc R U . . .
O10A O 0.2918(3) 0.2872(3) 0.41123(12) 0.0159(11) Uani 1 1 d . . . . .
O10B O 0.8728(3) 0.8680(3) 0.36863(12) 0.0179(11) Uani 1 1 d . . . . .
C10A C 0.0132(5) 0.3116(5) 0.4477(2) 0.032(2) Uani 1 1 d . . . . .
H10A H -0.007235 0.365304 0.456361 0.038 Uiso 1 1 calc R U . . .
H10B H -0.030496 0.271273 0.441965 0.038 Uiso 1 1 calc R U . . .
C10B C 0.6106(5) 1.0187(5) 0.3827(2) 0.028(2) Uani 1 1 d . . . . .
H10C H 0.614643 1.036430 0.407278 0.034 Uiso 1 1 calc R U . . .
H10D H 0.621734 1.062630 0.365424 0.034 Uiso 1 1 calc R U . . .
O11A O 0.3860(3) 0.1467(3) 0.32760(12) 0.0199(13) Uani 1 1 d . . . . .
O11B O 0.9044(4) 0.6789(4) 0.44209(16) 0.0385(16) Uani 1 1 d . . . . .
C11B C 0.8886(5) 0.7311(5) 0.4199(2) 0.0197(18) Uani 1 1 d . . . . .
C11A C 0.3536(4) 0.1921(5) 0.35019(18) 0.0153(16) Uani 1 1 d . . . . .
O12A O 0.3644(3) 0.2129(3) 0.44730(12) 0.0218(12) Uani 1 1 d . . . . .
O12B O 0.9500(3) 0.9491(3) 0.40143(13) 0.0208(13) Uani 1 1 d . . . . .
C12B C 0.9239(5) 0.8159(4) 0.42349(17) 0.0142(15) Uani 1 1 d . . . . .
C12A C 0.3781(4) 0.1792(4) 0.38761(17) 0.0136(16) Uani 1 1 d . . . . .
C13A C 0.3431(4) 0.2297(4) 0.41718(18) 0.0130(15) Uani 1 1 d . . . . .
C13B C 0.9140(4) 0.8820(4) 0.39660(18) 0.0151(16) Uani 1 1 d . . . . .
C14A C 0.4684(5) 0.1526(5) 0.39207(19) 0.0191(17) Uani 1 1 d . . . . .
H14A H 0.502964 0.148983 0.370890 0.023 Uiso 1 1 calc R U . . .
H14B H 0.497854 0.171411 0.413190 0.023 Uiso 1 1 calc R U . . .
C14B C 0.9304(5) 0.8484(5) 0.46047(19) 0.0285(19) Uani 1 1 d . . . . .
H14C H 0.923615 0.908449 0.464004 0.034 Uiso 1 1 calc R U . . .
H14D H 0.907527 0.813747 0.479354 0.034 Uiso 1 1 calc R U . . .
C15A C 0.4033(5) 0.0913(5) 0.39646(19) 0.0189(17) Uani 1 1 d . . . . .
H15A H 0.392041 0.071420 0.420347 0.023 Uiso 1 1 calc R U . . .
H15B H 0.397147 0.049008 0.378076 0.023 Uiso 1 1 calc R U . . .
C15B C 1.0051(5) 0.8205(5) 0.44375(18) 0.0221(18) Uani 1 1 d . . . . .
H15C H 1.029522 0.768061 0.451939 0.027 Uiso 1 1 calc R U . . .
H15D H 1.045620 0.862820 0.436580 0.027 Uiso 1 1 calc R U . . .
O1S O 0.3275(4) 0.3275(4) 0.500000 0.0293(19) Uani 1 2 d S T P . .
H1SA H 0.308500 0.298770 0.482340 0.044 Uiso 0.5 1 d R U P . .
H1SB H 0.298670 0.308610 0.517660 0.044 Uiso 0.5 1 d R U P . .
O2S O 0.7302(4) 0.6233(4) 0.43930(18) 0.053(2) Uani 1 1 d . . . . .
H2SA H 0.742800 0.599444 0.457394 0.080 Uiso 1 1 d R U . . .
H2SB H 0.705530 0.666694 0.447574 0.080 Uiso 1 1 d R U . . .
O3S O 0.4563(4) 0.7848(4) 0.43740(16) 0.053(2) Uani 1 1 d . . . . .
H3SA H 0.407511 0.802414 0.431680 0.079 Uiso 1 1 d R U . . .
H3SB H 0.479841 0.822444 0.449990 0.079 Uiso 1 1 d R U . . .
O4S O 0.7111(4) 0.8182(4) 0.26212(15) 0.0463(19) Uani 1 1 d . . . . .
H4SA H 0.722177 0.802533 0.283232 0.069 Uiso 1 1 d R U . . .
H4SB H 0.661847 0.799313 0.258132 0.069 Uiso 1 1 d R U . . .
O5S O 0.5003(4) 0.9636(3) 0.46787(15) 0.0360(15) Uani 1 1 d . . . . .
H5SA H 0.526915 0.943829 0.450049 0.054 Uiso 1 1 d R U . . .
H5SB H 0.454475 0.938269 0.473259 0.054 Uiso 1 1 d R U . . .
O6S O 0.5543(4) 0.3623(4) 0.45712(14) 0.0363(16) Uani 1 1 d . . . . .
H6SA H 0.592288 0.394976 0.465229 0.054 Uiso 1 1 d R U . . .
H6SB H 0.581188 0.326706 0.444469 0.054 Uiso 1 1 d R U . . .
O7S O 0.7759(6) 0.5115(5) 0.49711(18) 0.088(3) Uani 1 1 d . . . . .
H7SA H 0.796101 0.461433 0.485148 0.131 Uiso 1 1 d R U . . .
H7SB H 0.830031 0.529303 0.487928 0.131 Uiso 1 1 d R U . . .
O8S O 0.4626(6) 0.6176(7) 0.4926(2) 0.082(4) Uani 0.812(7) 1 d . . P A 1
H8SA H 0.506237 0.604396 0.491192 0.123 Uiso 0.812(7) 1 d R U P A 1
H8SB H 0.480847 0.665136 0.501652 0.123 Uiso 0.812(7) 1 d R U P A 1
O8S' O 0.6204(11) 0.6204(11) 0.500000 0.082(4) Uani 0.376(14) 2 d S T P A 2
H8SC H 0.639190 0.650660 0.517680 0.123 Uiso 0.188(7) 1 d R U P A 2
H8SD H 0.648580 0.641240 0.482320 0.123 Uiso 0.188(7) 1 d R U P A 2
O9S O 0.6989(14) 0.8119(11) 0.4910(5) 0.069(6) Uani 0.56(4) 1 d . . P B 1
H9SA H 0.702417 0.848516 0.511326 0.103 Uiso 0.56(4) 1 d R U P B 1
H9SB H 0.640037 0.798436 0.489306 0.103 Uiso 0.56(4) 1 d R U P B 1
O9S' O 0.6691(15) 0.768(2) 0.4802(6) 0.064(11) Uani 0.44(4) 1 d . . P B 2
H9SC H 0.624851 0.786556 0.469981 0.096 Uiso 0.44(4) 1 d R U P B 2
H9SD H 0.703821 0.809226 0.478851 0.096 Uiso 0.44(4) 1 d R U P B 2


_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 O1 2.401(5) . ?
Gd1 O2 2.375(5) . ?
Gd1 O3 2.385(6) . ?
Gd1 O4 2.400(5) . ?
Gd1 O4B 2.366(5) . ?
Gd1 O5 2.452(5) . ?
Gd1 O7A 2.362(5) 3_654 ?
Gd1 O11A 2.413(5) 8_665 ?
Cr1 O1A 1.960(5) . ?
Cr1 O2A 1.948(5) . ?
Cr1 O5A 1.943(5) . ?
Cr1 O6A 1.957(5) . ?
Cr1 O9A 1.941(5) . ?
Cr1 O10A 1.935(5) . ?
O1A C1A 1.273(8) . ?
O1B C1B 1.272(8) . ?
O1B Cr2 1.950(5) . ?
O1 H1A 0.8700 . ?
O1 H1B 0.8701 . ?
C1A C2A 1.496(9) . ?
C1A O3A 1.243(8) . ?
C1B C2B 1.503(10) . ?
C1B O3B 1.257(8) . ?
Gd2 O3A 2.348(5) . ?
Gd2 O3B 2.376(5) . ?
Gd2 O6 2.364(5) . ?
Gd2 O7 2.427(5) . ?
Gd2 O8A 2.384(5) 5 ?
Gd2 O8 2.433(5) . ?
Gd2 O9 2.461(5) . ?
Gd2 O12B 2.355(5) 5_645 ?
Cr2 O2B 1.974(5) . ?
Cr2 O5B 1.931(5) . ?
Cr2 O6B 1.941(5) . ?
Cr2 O9B 1.941(5) . ?
Cr2 O10B 1.962(5) . ?
O2A C3A 1.292(8) . ?
O2B C3B 1.284(8) . ?
O2 H2A 0.9829 . ?
O2 H2B 0.9832 . ?
C2A C3A 1.503(10) . ?
C2A C4A 1.536(9) . ?
C2A C5A 1.530(10) . ?
C2B C3B 1.489(10) . ?
C2B C4B 1.535(10) . ?
C2B C5B 1.533(9) . ?
C3A O4A 1.223(8) . ?
C3B O4B 1.246(8) . ?
O3 H3A 0.8705 . ?
O3 H3B 0.8698 . ?
O4 H4A 0.8698 . ?
O4 H4B 0.8694 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.450(11) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.463(10) . ?
O5A C8A 1.286(8) . ?
O5B C6B 1.275(9) . ?
O5 H5A 0.8707 . ?
O5 H5B 0.8695 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
O6A C6A 1.270(8) . ?
O6B C8B 1.291(9) . ?
C6A C7A 1.501(9) . ?
C6A O8A 1.242(8) . ?
O6 H6A 0.8702 . ?
O6 H6B 0.8697 . ?
C6B O7B 1.242(9) . ?
C6B C7B 1.495(10) . ?
O7A C8A 1.249(8) . ?
O7 H7A 0.9634 . ?
O7 H7B 0.7893 . ?
C7B C8B 1.501(10) . ?
C7B C9B 1.533(10) . ?
C7B C10B 1.544(10) . ?
C7A C8A 1.490(10) . ?
C7A C9A 1.549(10) . ?
C7A C10A 1.527(10) . ?
O8B C8B 1.231(9) . ?
O8 H8A 0.8703 . ?
O8 H8B 0.8697 . ?
O9A C11A 1.265(8) . ?
O9B C11B 1.290(9) . ?
O9 H9A 0.9834 . ?
O9 H9B 0.9829 . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.464(11) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.461(13) . ?
O10A C13A 1.272(8) . ?
O10B C13B 1.286(8) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
O11A C11A 1.253(8) . ?
O11B C11B 1.230(9) . ?
C11B C12B 1.497(10) . ?
C11A C12A 1.506(9) . ?
O12A C13A 1.238(8) . ?
O12B C13B 1.250(8) . ?
C12B C13B 1.498(9) . ?
C12B C14B 1.519(10) . ?
C12B C15B 1.532(10) . ?
C12A C13A 1.511(9) . ?
C12A C14A 1.538(10) . ?
C12A C15A 1.523(10) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.460(10) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.445(11) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
O1S H1SA 0.8787 . ?
O1S H1SB 0.8790 . ?
O2S H2SA 0.8215 . ?
O2S H2SB 0.8701 . ?
O3S H3SA 0.8699 . ?
O3S H3SB 0.8679 . ?
O4S H4SA 0.8689 . ?
O4S H4SB 0.8700 . ?
O5S H5SA 0.8702 . ?
O5S H5SB 0.8748 . ?
O6S H6SA 0.8703 . ?
O6S H6SB 0.8714 . ?
O7S H7SA 0.9891 . ?
O7S H7SB 0.9902 . ?
O8S H8SA 0.7417 . ?
O8S H8SB 0.8958 . ?
O8S' H8SC 0.8918 . ?
O8S' H8SD 0.8859 . ?
O9S H9SA 0.9835 . ?
O9S H9SB 0.9827 . ?
O9S' H9SC 0.8704 . ?
O9S' H9SD 0.8702 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O5 131.53(19) . . ?
O1 Gd1 O11A 142.03(17) . 8_665 ?
O2 Gd1 O1 74.38(17) . . ?
O2 Gd1 O3 146.34(19) . . ?
O2 Gd1 O4 122.46(18) . . ?
O2 Gd1 O5 133.49(18) . . ?
O2 Gd1 O11A 70.14(17) . 8_665 ?
O3 Gd1 O1 72.00(19) . . ?
O3 Gd1 O4 84.37(19) . . ?
O3 Gd1 O5 71.7(2) . . ?
O3 Gd1 O11A 141.42(19) . 8_665 ?
O4 Gd1 O1 136.06(17) . . ?
O4 Gd1 O5 69.48(17) . . ?
O4 Gd1 O11A 76.68(16) . 8_665 ?
O4B Gd1 O1 74.04(17) . . ?
O4B Gd1 O2 80.98(18) . . ?
O4B Gd1 O3 91.45(18) . . ?
O4B Gd1 O4 70.01(17) . . ?
O4B Gd1 O5 137.29(18) . . ?
O4B Gd1 O11A 112.44(17) . 8_665 ?
O7A Gd1 O1 73.49(18) 3_654 . ?
O7A Gd1 O2 80.69(17) 3_654 . ?
O7A Gd1 O3 88.17(18) 3_654 . ?
O7A Gd1 O4 143.59(17) 3_654 . ?
O7A Gd1 O4B 145.94(18) 3_654 . ?
O7A Gd1 O5 74.33(17) 3_654 . ?
O7A Gd1 O11A 87.69(17) 3_654 8_665 ?
O11A Gd1 O5 70.26(19) 8_665 . ?
O2A Cr1 O1A 90.3(2) . . ?
O2A Cr1 O6A 88.9(2) . . ?
O5A Cr1 O1A 87.1(2) . . ?
O5A Cr1 O2A 90.6(2) . . ?
O5A Cr1 O6A 89.3(2) . . ?
O6A Cr1 O1A 176.3(2) . . ?
O9A Cr1 O1A 92.6(2) . . ?
O9A Cr1 O2A 88.7(2) . . ?
O9A Cr1 O5A 179.2(2) . . ?
O9A Cr1 O6A 91.0(2) . . ?
O10A Cr1 O1A 89.5(2) . . ?
O10A Cr1 O2A 179.1(2) . . ?
O10A Cr1 O5A 90.3(2) . . ?
O10A Cr1 O6A 91.4(2) . . ?
O10A Cr1 O9A 90.4(2) . . ?
C1A O1A Cr1 131.0(5) . . ?
C1B O1B Cr2 132.9(5) . . ?
Gd1 O1 H1A 111.0 . . ?
Gd1 O1 H1B 144.6 . . ?
H1A O1 H1B 104.5 . . ?
O1A C1A C2A 121.5(6) . . ?
O3A C1A O1A 121.4(7) . . ?
O3A C1A C2A 117.1(6) . . ?
O1B C1B C2B 121.0(6) . . ?
O3B C1B O1B 121.3(7) . . ?
O3B C1B C2B 117.7(6) . . ?
O3A Gd2 O3B 111.68(18) . . ?
O3A Gd2 O6 142.00(18) . . ?
O3A Gd2 O7 143.20(19) . . ?
O3A Gd2 O8A 73.01(18) . 5 ?
O3A Gd2 O8 85.28(19) . . ?
O3A Gd2 O9 74.93(17) . . ?
O3A Gd2 O12B 74.57(17) . 5_645 ?
O3B Gd2 O7 77.57(18) . . ?
O3B Gd2 O8A 78.04(18) . 5 ?
O3B Gd2 O8 146.13(18) . . ?
O3B Gd2 O9 142.38(18) . . ?
O6 Gd2 O3B 84.3(2) . . ?
O6 Gd2 O7 72.25(18) . . ?
O6 Gd2 O8A 144.98(19) . 5 ?
O6 Gd2 O8 100.29(19) . . ?
O6 Gd2 O9 72.36(19) . . ?
O7 Gd2 O8 72.16(18) . . ?
O7 Gd2 O9 120.30(17) . . ?
O8A Gd2 O7 74.53(18) 5 . ?
O8A Gd2 O8 79.56(18) 5 . ?
O8A Gd2 O9 136.30(18) 5 . ?
O8 Gd2 O9 68.89(18) . . ?
O12B Gd2 O3B 72.37(18) 5_645 . ?
O12B Gd2 O6 78.39(18) 5_645 . ?
O12B Gd2 O7 139.59(18) 5_645 . ?
O12B Gd2 O8A 123.13(18) 5_645 5 ?
O12B Gd2 O8 141.49(18) 5_645 . ?
O12B Gd2 O9 74.27(18) 5_645 . ?
O1B Cr2 O2B 89.4(2) . . ?
O1B Cr2 O10B 178.5(2) . . ?
O5B Cr2 O1B 88.0(2) . . ?
O5B Cr2 O2B 177.2(2) . . ?
O5B Cr2 O6B 91.5(2) . . ?
O5B Cr2 O9B 88.7(2) . . ?
O5B Cr2 O10B 90.8(2) . . ?
O6B Cr2 O1B 91.8(2) . . ?
O6B Cr2 O2B 87.7(2) . . ?
O6B Cr2 O9B 177.9(2) . . ?
O6B Cr2 O10B 89.0(2) . . ?
O9B Cr2 O1B 90.3(2) . . ?
O9B Cr2 O2B 92.2(2) . . ?
O9B Cr2 O10B 88.9(2) . . ?
O10B Cr2 O2B 91.9(2) . . ?
C3A O2A Cr1 132.9(5) . . ?
C3B O2B Cr2 132.0(5) . . ?
Gd1 O2 H2A 142.3 . . ?
Gd1 O2 H2B 122.2 . . ?
H2A O2 H2B 91.7 . . ?
C1A C2A C3A 124.2(6) . . ?
C1A C2A C4A 113.8(6) . . ?
C1A C2A C5A 114.3(6) . . ?
C3A C2A C4A 114.5(6) . . ?
C3A C2A C5A 114.6(6) . . ?
C5A C2A C4A 57.0(5) . . ?
C1B C2B C4B 114.6(7) . . ?
C1B C2B C5B 113.5(6) . . ?
C3B C2B C1B 123.6(6) . . ?
C3B C2B C4B 115.5(6) . . ?
C3B C2B C5B 114.8(6) . . ?
C5B C2B C4B 56.4(5) . . ?
C1A O3A Gd2 149.2(5) . . ?
C1B O3B Gd2 142.4(5) . . ?
O2A C3A C2A 119.3(6) . . ?
O4A C3A O2A 120.9(7) . . ?
O4A C3A C2A 119.8(7) . . ?
O2B C3B C2B 120.8(6) . . ?
O4B C3B O2B 121.0(7) . . ?
O4B C3B C2B 118.2(7) . . ?
Gd1 O3 H3A 109.4 . . ?
Gd1 O3 H3B 109.1 . . ?
H3A O3 H3B 104.5 . . ?
Gd1 O4 H4A 109.0 . . ?
Gd1 O4 H4B 109.4 . . ?
H4A O4 H4B 104.4 . . ?
C3B O4B Gd1 168.6(5) . . ?
C2B C4B H4BA 117.6 . . ?
C2B C4B H4BB 117.6 . . ?
H4BA C4B H4BB 114.7 . . ?
C5B C4B C2B 61.7(5) . . ?
C5B C4B H4BA 117.6 . . ?
C5B C4B H4BB 117.6 . . ?
C2A C4A H4AA 117.6 . . ?
C2A C4A H4AB 117.6 . . ?
H4AA C4A H4AB 114.7 . . ?
C5A C4A C2A 61.3(5) . . ?
C5A C4A H4AA 117.6 . . ?
C5A C4A H4AB 117.6 . . ?
C8A O5A Cr1 127.1(4) . . ?
C6B O5B Cr2 131.1(5) . . ?
Gd1 O5 H5A 97.0 . . ?
Gd1 O5 H5B 158.6 . . ?
H5A O5 H5B 104.5 . . ?
C2A C5A H5AA 117.6 . . ?
C2A C5A H5AB 117.6 . . ?
C4A C5A C2A 61.7(5) . . ?
C4A C5A H5AA 117.6 . . ?
C4A C5A H5AB 117.6 . . ?
H5AA C5A H5AB 114.7 . . ?
C2B C5B H5BA 117.6 . . ?
C2B C5B H5BB 117.6 . . ?
C4B C5B C2B 61.9(5) . . ?
C4B C5B H5BA 117.6 . . ?
C4B C5B H5BB 117.6 . . ?
H5BA C5B H5BB 114.7 . . ?
C6A O6A Cr1 129.1(4) . . ?
C8B O6B Cr2 131.3(5) . . ?
O6A C6A C7A 120.2(6) . . ?
O8A C6A O6A 122.1(7) . . ?
O8A C6A C7A 117.6(6) . . ?
Gd2 O6 H6A 109.3 . . ?
Gd2 O6 H6B 109.1 . . ?
H6A O6 H6B 104.5 . . ?
O5B C6B C7B 120.4(6) . . ?
O7B C6B O5B 120.4(7) . . ?
O7B C6B C7B 119.1(7) . . ?
C8A O7A Gd1 145.3(5) . 4_465 ?
Gd2 O7 H7A 123.8 . . ?
Gd2 O7 H7B 106.9 . . ?
H7A O7 H7B 113.1 . . ?
C6B C7B C8B 124.7(6) . . ?
C6B C7B C9B 115.2(7) . . ?
C6B C7B C10B 113.1(6) . . ?
C8B C7B C9B 113.9(6) . . ?
C8B C7B C10B 114.1(6) . . ?
C9B C7B C10B 56.8(5) . . ?
C6A C7A C9A 114.5(6) . . ?
C6A C7A C10A 116.3(6) . . ?
C8A C7A C6A 123.2(6) . . ?
C8A C7A C9A 113.4(6) . . ?
C8A C7A C10A 114.7(6) . . ?
C10A C7A C9A 56.7(5) . . ?
C6A O8A Gd2 145.6(5) . 5_545 ?
Gd2 O8 H8A 109.1 . . ?
Gd2 O8 H8B 109.5 . . ?
H8A O8 H8B 104.5 . . ?
O6B C8B C7B 119.7(7) . . ?
O8B C8B O6B 121.8(7) . . ?
O8B C8B C7B 118.4(7) . . ?
O5A C8A C7A 120.2(6) . . ?
O7A C8A O5A 120.9(7) . . ?
O7A C8A C7A 118.9(6) . . ?
C11A O9A Cr1 132.4(4) . . ?
C11B O9B Cr2 128.9(5) . . ?
Gd2 O9 H9A 121.6 . . ?
Gd2 O9 H9B 121.3 . . ?
H9A O9 H9B 116.6 . . ?
C7B C9B H9BA 117.6 . . ?
C7B C9B H9BB 117.6 . . ?
H9BA C9B H9BB 114.7 . . ?
C10B C9B C7B 62.0(5) . . ?
C10B C9B H9BA 117.6 . . ?
C10B C9B H9BB 117.6 . . ?
C7A C9A H9AA 117.7 . . ?
C7A C9A H9AB 117.7 . . ?
H9AA C9A H9AB 114.8 . . ?
C10A C9A C7A 60.9(5) . . ?
C10A C9A H9AA 117.7 . . ?
C10A C9A H9AB 117.7 . . ?
C13A O10A Cr1 132.6(5) . . ?
C13B O10B Cr2 126.7(4) . . ?
C7A C10A H10A 117.5 . . ?
C7A C10A H10B 117.5 . . ?
C9A C10A C7A 62.4(5) . . ?
C9A C10A H10A 117.5 . . ?
C9A C10A H10B 117.5 . . ?
H10A C10A H10B 114.6 . . ?
C7B C10B H10C 117.6 . . ?
C7B C10B H10D 117.6 . . ?
C9B C10B C7B 61.2(5) . . ?
C9B C10B H10C 117.6 . . ?
C9B C10B H10D 117.6 . . ?
H10C C10B H10D 114.8 . . ?
C11A O11A Gd1 134.7(5) . 8_665 ?
O9B C11B C12B 120.0(6) . . ?
O11B C11B O9B 120.8(8) . . ?
O11B C11B C12B 119.2(7) . . ?
O9A C11A C12A 121.0(6) . . ?
O11A C11A O9A 121.0(6) . . ?
O11A C11A C12A 118.0(6) . . ?
C13B O12B Gd2 141.3(5) . 5_655 ?
C11B C12B C13B 123.5(6) . . ?
C11B C12B C14B 115.7(6) . . ?
C11B C12B C15B 114.9(6) . . ?
C13B C12B C14B 113.8(6) . . ?
C13B C12B C15B 114.1(6) . . ?
C14B C12B C15B 56.5(5) . . ?
C11A C12A C13A 123.0(6) . . ?
C11A C12A C14A 113.4(6) . . ?
C11A C12A C15A 114.4(6) . . ?
C13A C12A C14A 115.2(6) . . ?
C13A C12A C15A 116.1(6) . . ?
C15A C12A C14A 57.0(5) . . ?
O10A C13A C12A 120.5(6) . . ?
O12A C13A O10A 120.8(6) . . ?
O12A C13A C12A 118.7(6) . . ?
O10B C13B C12B 120.5(6) . . ?
O12B C13B O10B 121.3(6) . . ?
O12B C13B C12B 118.1(6) . . ?
C12A C14A H14A 117.7 . . ?
C12A C14A H14B 117.7 . . ?
H14A C14A H14B 114.8 . . ?
C15A C14A C12A 61.0(5) . . ?
C15A C14A H14A 117.7 . . ?
C15A C14A H14B 117.7 . . ?
C12B C14B H14C 117.5 . . ?
C12B C14B H14D 117.5 . . ?
H14C C14B H14D 114.6 . . ?
C15B C14B C12B 62.2(5) . . ?
C15B C14B H14C 117.5 . . ?
C15B C14B H14D 117.5 . . ?
C12A C15A H15A 117.6 . . ?
C12A C15A H15B 117.6 . . ?
C14A C15A C12A 62.0(5) . . ?
C14A C15A H15A 117.6 . . ?
C14A C15A H15B 117.6 . . ?
H15A C15A H15B 114.7 . . ?
C12B C15B H15C 117.6 . . ?
C12B C15B H15D 117.6 . . ?
C14B C15B C12B 61.3(5) . . ?
C14B C15B H15C 117.6 . . ?
C14B C15B H15D 117.6 . . ?
H15C C15B H15D 114.7 . . ?
H1SA O1S H1SB 103.0 . . ?
H2SA O2S H2SB 100.8 . . ?
H3SA O3S H3SB 108.1 . . ?
H4SA O4S H4SB 104.5 . . ?
H5SA O5S H5SB 115.8 . . ?
H6SA O6S H6SB 104.5 . . ?
H7SA O7S H7SB 77.3 . . ?
H8SA O8S H8SB 87.8 . . ?
H8SC O8S' H8SD 101.4 . . ?
H9SA O9S H9SB 104.0 . . ?
H9SC O9S' H9SD 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O7A C8A O5A -27.1(13) 4_465 . . . ?
Gd1 O7A C8A C7A 153.0(6) 4_465 . . . ?
Gd1 O11A C11A O9A -48.3(11) 8_665 . . . ?
Gd1 O11A C11A C12A 133.2(6) 8_665 . . . ?
Cr1 O1A C1A C2A -11.4(10) . . . . ?
Cr1 O1A C1A O3A 169.0(5) . . . . ?
Cr1 O2A C3A C2A -4.6(11) . . . . ?
Cr1 O2A C3A O4A 177.1(5) . . . . ?
Cr1 O5A C8A O7A 156.4(5) . . . . ?
Cr1 O5A C8A C7A -23.7(9) . . . . ?
Cr1 O6A C6A C7A 7.5(9) . . . . ?
Cr1 O6A C6A O8A -169.0(5) . . . . ?
Cr1 O9A C11A O11A 179.4(5) . . . . ?
Cr1 O9A C11A C12A -2.2(11) . . . . ?
Cr1 O10A C13A O12A -177.1(5) . . . . ?
Cr1 O10A C13A C12A 1.7(11) . . . . ?
O1A C1A C2A C3A 8.2(11) . . . . ?
O1A C1A C2A C4A -139.8(7) . . . . ?
O1A C1A C2A C5A 157.2(6) . . . . ?
O1A C1A O3A Gd2 13.8(14) . . . . ?
O1B C1B C2B C3B 0.4(11) . . . . ?
O1B C1B C2B C4B 151.2(7) . . . . ?
O1B C1B C2B C5B -146.5(7) . . . . ?
O1B C1B O3B Gd2 -12.9(13) . . . . ?
C1A C2A C3A O2A -0.3(11) . . . . ?
C1A C2A C3A O4A 178.0(7) . . . . ?
C1A C2A C4A C5A -104.4(7) . . . . ?
C1A C2A C5A C4A 103.6(7) . . . . ?
C1B C2B C3B O2B 3.7(11) . . . . ?
C1B C2B C3B O4B -177.4(7) . . . . ?
C1B C2B C4B C5B 102.8(7) . . . . ?
C1B C2B C5B C4B -104.8(7) . . . . ?
Gd2 O12B C13B O10B -12.6(12) 5_655 . . . ?
Gd2 O12B C13B C12B 164.1(5) 5_655 . . . ?
Cr2 O1B C1B C2B -1.1(10) . . . . ?
Cr2 O1B C1B O3B 179.1(5) . . . . ?
Cr2 O2B C3B C2B -7.3(11) . . . . ?
Cr2 O2B C3B O4B 173.9(5) . . . . ?
Cr2 O5B C6B O7B 167.2(5) . . . . ?
Cr2 O5B C6B C7B -13.8(11) . . . . ?
Cr2 O6B C8B C7B -5.9(12) . . . . ?
Cr2 O6B C8B O8B 177.4(6) . . . . ?
Cr2 O9B C11B O11B 161.6(6) . . . . ?
Cr2 O9B C11B C12B -17.9(10) . . . . ?
Cr2 O10B C13B O12B -156.9(5) . . . . ?
Cr2 O10B C13B C12B 26.6(9) . . . . ?
O2B C3B O4B Gd1 -50(3) . . . . ?
C2A C1A O3A Gd2 -165.8(6) . . . . ?
C2B C1B O3B Gd2 167.3(5) . . . . ?
C2B C3B O4B Gd1 131(2) . . . . ?
O3A C1A C2A C3A -172.2(7) . . . . ?
O3A C1A C2A C4A 39.8(9) . . . . ?
O3A C1A C2A C5A -23.2(9) . . . . ?
O3B C1B C2B C3B -179.8(7) . . . . ?
O3B C1B C2B C4B -29.0(10) . . . . ?
O3B C1B C2B C5B 33.3(10) . . . . ?
C3A C2A C4A C5A 104.4(7) . . . . ?
C3A C2A C5A C4A -104.3(7) . . . . ?
C3B C2B C4B C5B -104.0(7) . . . . ?
C3B C2B C5B C4B 105.2(8) . . . . ?
C4B C2B C3B O2B -146.8(7) . . . . ?
C4B C2B C3B O4B 32.1(10) . . . . ?
C4A C2A C3A O2A 147.5(7) . . . . ?
C4A C2A C3A O4A -34.2(10) . . . . ?
O5B C6B C7B C8B 4.0(12) . . . . ?
O5B C6B C7B C9B 154.6(7) . . . . ?
O5B C6B C7B C10B -142.5(7) . . . . ?
C5A C2A C3A O2A -149.3(7) . . . . ?
C5A C2A C3A O4A 29.1(10) . . . . ?
C5B C2B C3B O2B 150.2(7) . . . . ?
C5B C2B C3B O4B -30.9(10) . . . . ?
O6A C6A C7A C8A 16.3(10) . . . . ?
O6A C6A C7A C9A -128.6(7) . . . . ?
O6A C6A C7A C10A 167.9(7) . . . . ?
O6A C6A O8A Gd2 -16.9(14) . . . 5_545 ?
C6A C7A C8A O5A -8.0(11) . . . . ?
C6A C7A C8A O7A 171.9(7) . . . . ?
C6A C7A C9A C10A -106.5(7) . . . . ?
C6A C7A C10A C9A 103.3(7) . . . . ?
C6B C7B C8B O6B 5.6(12) . . . . ?
C6B C7B C8B O8B -177.5(8) . . . . ?
C6B C7B C9B C10B 102.2(7) . . . . ?
C6B C7B C10B C9B -105.9(7) . . . . ?
O7B C6B C7B C8B -177.0(7) . . . . ?
O7B C6B C7B C9B -26.4(10) . . . . ?
O7B C6B C7B C10B 36.5(10) . . . . ?
C7A C6A O8A Gd2 166.5(6) . . . 5_545 ?
O8A C6A C7A C8A -167.0(7) . . . . ?
O8A C6A C7A C9A 48.0(10) . . . . ?
O8A C6A C7A C10A -15.4(10) . . . . ?
C8B C7B C9B C10B -104.0(8) . . . . ?
C8B C7B C10B C9B 103.8(7) . . . . ?
C8A C7A C9A C10A 105.1(7) . . . . ?
C8A C7A C10A C9A -102.7(7) . . . . ?
O9A C11A C12A C13A 1.7(11) . . . . ?
O9A C11A C12A C14A -144.8(7) . . . . ?
O9A C11A C12A C15A 152.3(7) . . . . ?
O9B C11B C12B C13B -5.5(11) . . . . ?
O9B C11B C12B C14B 143.4(7) . . . . ?
O9B C11B C12B C15B -153.4(7) . . . . ?
C9B C7B C8B O6B -145.3(7) . . . . ?
C9B C7B C8B O8B 31.6(11) . . . . ?
C9A C7A C8A O5A 137.3(7) . . . . ?
C9A C7A C8A O7A -42.8(10) . . . . ?
C10A C7A C8A O5A -160.0(7) . . . . ?
C10A C7A C8A O7A 19.9(10) . . . . ?
C10B C7B C8B O6B 151.9(7) . . . . ?
C10B C7B C8B O8B -31.2(11) . . . . ?
O11A C11A C12A C13A -179.7(7) . . . . ?
O11A C11A C12A C14A 33.7(9) . . . . ?
O11A C11A C12A C15A -29.2(10) . . . . ?
O11B C11B C12B C13B 175.1(7) . . . . ?
O11B C11B C12B C14B -36.0(10) . . . . ?
O11B C11B C12B C15B 27.1(10) . . . . ?
C11B C12B C13B O10B 0.6(11) . . . . ?
C11B C12B C13B O12B -176.0(7) . . . . ?
C11B C12B C14B C15B 104.1(7) . . . . ?
C11B C12B C15B C14B -105.4(7) . . . . ?
C11A C12A C13A O10A -1.5(11) . . . . ?
C11A C12A C13A O12A 177.3(7) . . . . ?
C11A C12A C14A C15A -104.9(7) . . . . ?
C11A C12A C15A C14A 103.0(7) . . . . ?
C13A C12A C14A C15A 105.9(7) . . . . ?
C13A C12A C15A C14A -104.3(7) . . . . ?
C13B C12B C14B C15B -104.0(7) . . . . ?
C13B C12B C15B C14B 103.6(7) . . . . ?
C14A C12A C13A O10A 144.5(7) . . . . ?
C14A C12A C13A O12A -36.7(10) . . . . ?
C14B C12B C13B O10B -148.7(7) . . . . ?
C14B C12B C13B O12B 34.6(10) . . . . ?
C15A C12A C13A O10A -151.6(7) . . . . ?
C15A C12A C13A O12A 27.2(10) . . . . ?
C15B C12B C13B O10B 148.9(7) . . . . ?
C15B C12B C13B O12B -27.8(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_b
_database_code_depnum_ccdc_archive 'CCDC 2217990'
loop_
_audit_author_name
_audit_author_address
'Julia Voronina'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-11-07 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H48 Cr2 Ho2 O37'
_chemical_formula_weight         1434.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_H-M_alt        'I 4'
_space_group_name_Hall           'I 4'

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

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

_cell_length_a                   16.2371(6)
_cell_length_b                   16.2371(6)
_cell_length_c                   20.3655(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5369.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      30.41

_exptl_crystal_description       plates
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_F_000             2824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.407
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.2566
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20459
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.604
_diffrn_reflns_theta_max         25.982
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5215
_reflns_number_gt                4997
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0706P)²+57.5947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2133 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.039(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5215
_refine_ls_number_parameters     287
_refine_ls_number_restraints     269
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1629
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho -0.5000 1.5000 1.01273(4) 0.02286(18) Uani 1 4 d S TU P . .
Ho2 Ho 0.0000 2.0000 0.98891(5) 0.0352(3) Uani 1 4 d S TU P . .
Cr1 Cr -0.22993(13) 1.72877(14) 1.0021(2) 0.0427(5) Uani 1 1 d . U . . .
O2S O 0.0560(18) 1.7466(17) 0.7632(15) 0.186(8) Uani 1 1 d . U . . .
H2SA H 0.0439 1.7392 0.7220 0.223 Uiso 0.5 1 d R U P C .
H2SB H 0.1094 1.7431 0.7648 0.223 Uiso 0.5 1 d R U P . .
O100 O 0.1098(15) 1.5778(16) 0.7801(12) 0.152(6) Uani 1 1 d . U . . .
H10C H 0.0815 1.5515 0.8098 0.183 Uiso 0.5 1 d R U P A 1
H10D H 0.1310 1.6194 0.8011 0.183 Uiso 0.5 1 d R U P A 1
H10A H 0.1179 1.5916 0.7394 0.183 Uiso 0.5 1 d R U P B -2
H10B H 0.1038 1.5245 0.7791 0.183 Uiso 0.5 1 d R U P B -2
Ho3 Ho 0.0055(2) 1.63391(15) 0.68198(11) 0.0418(6) Uani 0.25 1 d . U P C 1
Ho4 Ho -0.00703(19) 1.63082(19) 0.81928(12) 0.0454(7) Uani 0.25 1 d D U P C 2
O1A O -0.1622(5) 1.6661(6) 0.9472(5) 0.0382(17) Uani 1 1 d . U . . .
O2A O -0.3138(5) 1.6467(6) 0.9916(5) 0.0382(17) Uani 1 1 d . U . . .
O3A O -0.1342(5) 1.5979(5) 0.8586(5) 0.0322(15) Uani 1 1 d . U . . .
O4A O -0.3873(5) 1.5426(6) 0.9528(5) 0.0322(15) Uani 1 1 d . U . . .
O1B O -0.1811(6) 1.6692(7) 1.0827(6) 0.048(2) Uani 1 1 d . U . . .
O2B O -0.1386(6) 1.8131(6) 1.0023(6) 0.048(2) Uani 1 1 d . U . . .
O3B O -0.1085(9) 1.6487(8) 1.1700(6) 0.066(3) Uani 1 1 d . U . . .
O4B O -0.0414(9) 1.8869(8) 1.0494(6) 0.066(3) Uani 1 1 d . U . . .
O1C O -0.2831(8) 1.7992(7) 0.9292(5) 0.050(3) Uani 1 1 d . U . . .
O2C O -0.2888(8) 1.7816(7) 1.0641(5) 0.050(3) Uani 1 1 d . U . . .
O5 O -0.4454(7) 1.6161(7) 1.0747(6) 0.052(3) Uani 1 1 d . U . . .
H5A H -0.3999 1.6279 1.0446 0.063 Uiso 1 1 d R U . . .
H5B H -0.4798 1.6598 1.0934 0.063 Uiso 1 1 d R U . . .
O6 O 0.1050(6) 2.0510(6) 0.9226(5) 0.045(3) Uani 1 1 d . U . . .
H6A H 0.1162 2.0999 0.9494 0.054 Uiso 1 1 d R U . . .
H6B H 0.1537 2.0215 0.9067 0.054 Uiso 1 1 d R U . . .
C1A C -0.1871(9) 1.6277(9) 0.8844(8) 0.046(2) Uani 1 1 d . U . . .
C2A C -0.2723(10) 1.5802(9) 0.8902(8) 0.0416(17) Uani 1 1 d . U . . .
C3A C -0.3217(7) 1.5876(7) 0.9534(6) 0.024(3) Uani 1 1 d . U . . .
C4A C -0.3229(13) 1.5546(12) 0.8337(11) 0.087(4) Uani 1 1 d D U . . .
H4AA H -0.3824 1.5453 0.8412 0.104 Uiso 1 1 calc R U . . .
H4AB H -0.3089 1.5777 0.7901 0.104 Uiso 1 1 calc R U . . .
C5A C -0.2672(12) 1.4985(15) 0.8619(10) 0.087(4) Uani 1 1 d D U . . .
H5AA H -0.2171 1.4846 0.8365 0.104 Uiso 1 1 calc R U . . .
H5AB H -0.2904 1.4522 0.8876 0.104 Uiso 1 1 calc R U . . .
C1B C -0.1147(10) 1.6835(9) 1.1053(8) 0.046(2) Uani 1 1 d . U . . .
C2B C -0.0762(10) 1.7664(9) 1.1000(8) 0.0416(17) Uani 1 1 d . U . . .
C3B C -0.0885(10) 1.8287(10) 1.0565(8) 0.046(2) Uani 1 1 d . U . . .
C4B C -0.0040(12) 1.7717(7) 1.1437(6) 0.041(2) Uani 1 1 d . U . . .
H4BA H 0.0151 1.7197 1.1640 0.050 Uiso 1 1 calc R U . . .
H4BB H 0.0413 1.8085 1.1297 0.050 Uiso 1 1 calc R U . . .
C5B C -0.0681(9) 1.8065(8) 1.1698(7) 0.041(2) Uani 1 1 d . U . . .
H5BA H -0.0686 1.8673 1.1726 0.050 Uiso 1 1 calc R U . . .
H5BB H -0.0949 1.7780 1.2071 0.050 Uiso 1 1 calc R U . . .
C1C C -0.3264(10) 1.8524(11) 0.9304(7) 0.054(3) Uani 1 1 d D U . . .
C2C C -0.3754(6) 1.8705(8) 0.9905(6) 0.0416(17) Uani 1 1 d D U . . .
C3C C -0.3511(9) 1.8387(11) 1.0579(6) 0.054(3) Uani 1 1 d D U . . .
O3C O -0.3477(8) 1.8804(7) 0.8813(6) 0.061(3) Uani 1 1 d . U . . .
O4C O -0.4051(8) 1.8657(9) 1.1053(4) 0.092(5) Uani 1 1 d D U . . .
C4C C -0.4667(9) 1.8969(16) 0.9900(6) 0.055(3) Uani 0.5 1 d D U P D 1
H4CA H -0.5110 1.9031 1.0420 0.066 Uiso 0.5 1 d R U P D 1
H4CB H -0.5244 1.8816 0.9620 0.066 Uiso 0.5 1 d R U P D 1
C5C C -0.387(2) 1.9749(19) 0.9761(18) 0.055(3) Uani 0.5 1 d . U P D 1
H5CA H -0.3785 1.9958 0.9309 0.066 Uiso 0.5 1 calc R U P D 1
H5CB H -0.3740 2.0139 1.0120 0.066 Uiso 0.5 1 calc R U P D 1
C4' C -0.4577(10) 1.9140(12) 0.9919(6) 0.055(3) Uani 0.5 1 d D U P D 2
H4'A H -0.4559 1.9265 0.9585 0.066 Uiso 0.5 1 d R U P D 2
H4'B H -0.4699 1.8633 1.0212 0.066 Uiso 0.5 1 d R U P D 2
C5' C -0.4028(16) 1.9611(17) 1.0341(13) 0.055(3) Uani 0.5 1 d D U P D 2
H5'A H -0.4064 1.9546 1.0823 0.066 Uiso 0.5 1 d R U P D 2
H5'B H -0.3936 2.0181 1.0184 0.066 Uiso 0.5 1 d R U P D 2
O2HO O 0.0373(10) 1.7618(10) 0.6261(7) 0.0240(18) Uani 0.5 1 d . U P C 1
H2HA H -0.0070 1.7217 0.6190 0.029 Uiso 0.5 1 d R U P C 1
H2HB H 0.0028 1.8055 0.6075 0.029 Uiso 0.5 1 d R U P C 1
O1HO O -0.1302(14) 1.7065(14) 0.7456(13) 0.059(2) Uani 0.5 1 d . U P C 1
H1HA H -0.1306 1.6698 0.7838 0.071 Uiso 0.5 1 d R U P C 1
H1HB H -0.0711 1.7184 0.7487 0.071 Uiso 0.5 1 d R U P C 1
O4HO O -0.001(2) 1.4899(13) 0.8563(6) 0.046(4) Uani 0.5 1 d . U P C -2
H4HA H -0.0429 1.4631 0.8289 0.055 Uiso 0.5 1 d R U P C -2
H4HB H 0.0477 1.4543 0.8553 0.055 Uiso 0.5 1 d R U P C -2
O3HO O -0.111(2) 1.7282(19) 0.8112(16) 0.122(11) Uani 0.5 1 d . U P C -2
H3HA H -0.1560 1.6985 0.8331 0.147 Uiso 0.5 1 d DR U P C -2
H3HB H -0.0817 1.7768 0.8274 0.147 Uiso 0.5 1 d DR U P C -2
O9 O -0.012(3) 1.582(3) 0.7081(19) 0.152(6) Uani 0.5 1 d . U P C -2
H9A H -0.0511 1.6230 0.7209 0.183 Uiso 0.5 1 d R U P C -2
H9B H 0.0006 1.5233 0.7081 0.183 Uiso 0.5 1 d R U P C -2


_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 O4A 2.306(9) . ?
Ho1 O4A 2.306(9) 2_485 ?
Ho1 O4A 2.306(9) 4_365 ?
Ho1 O4A 2.306(9) 3_675 ?
Ho1 O5 2.435(11) . ?
Ho1 O5 2.435(11) 4_365 ?
Ho1 O5 2.435(11) 2_485 ?
Ho1 O5 2.435(11) 3_675 ?
Ho2 O4B 2.312(13) . ?
Ho2 O4B 2.312(13) 2_595 ?
Ho2 O4B 2.312(13) 3_775 ?
Ho2 O4B 2.312(13) 4_375 ?
Ho2 O6 2.326(10) . ?
Ho2 O6 2.326(10) 2_595 ?
Ho2 O6 2.326(10) 4_375 ?
Ho2 O6 2.326(10) 3_775 ?
Cr1 O2C 1.802(11) . ?
Cr1 O1A 1.869(10) . ?
Cr1 O2A 1.918(9) . ?
Cr1 O2B 2.017(10) . ?
Cr1 O1C 2.063(12) . ?
Cr1 O1B 2.064(12) . ?
O2S Ho4 2.43(3) . ?
O2S Ho3 2.60(3) . ?
O2S H2SA 0.8699 . ?
O2S H2SB 0.8702 . ?
O100 Ho4 2.23(2) . ?
O100 Ho3 2.77(2) . ?
O100 H10C 0.8700 . ?
O100 H10D 0.8698 . ?
O100 H10A 0.8700 . ?
O100 H10B 0.8699 . ?
Ho3 O4C 2.259(12) 6_484 ?
Ho3 O3B 2.373(13) 8_364 ?
Ho3 O2HO 2.423(16) . ?
Ho3 O1HO 2.81(2) . ?
Ho3 H2SA 1.9939 . ?
Ho3 H2HA 1.9278 . ?
Ho3 H1HB 2.2969 . ?
Ho4 O3A 2.278(8) . ?
Ho4 O3HO 2.32(3) . ?
Ho4 O9 2.40(4) . ?
Ho4 O4HO 2.41(2) . ?
Ho4 O3C 2.438(12) 3_775 ?
O1A C1A 1.48(2) . ?
O2A C3A 1.242(15) . ?
O3A C1A 1.118(17) . ?
O4A C3A 1.290(14) . ?
O1B C1B 1.196(19) . ?
O2B C3B 1.39(2) . ?
O3B C1B 1.44(2) . ?
O3B Ho3 2.373(13) 7_665 ?
O4B C3B 1.22(2) . ?
O1C C1C 1.11(2) . ?
O2C C3C 1.377(19) . ?
O5 H5A 0.9796 . ?
O5 H5B 0.9796 . ?
O6 H6A 0.9799 . ?
O6 H6B 0.9801 . ?
C1A C2A 1.59(2) . ?
C2A C5A 1.45(3) . ?
C2A C4A 1.47(3) . ?
C2A C3A 1.52(2) . ?
C4A C5A 1.41(2) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C1B C2B 1.49(2) . ?
C2B C3B 1.36(2) . ?
C2B C4B 1.48(2) . ?
C2B C5B 1.57(2) . ?
C4B C5B 1.30(2) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C1C O3C 1.151(19) . ?
C1C C2C 1.489(17) . ?
C2C C4' 1.511(17) . ?
C2C C3C 1.518(15) . ?
C2C C4C 1.543(16) . ?
C2C C5C 1.73(3) . ?
C2C C5' 1.77(3) . ?
C3C O4C 1.376(19) . ?
O3C Ho4 2.438(12) 4_375 ?
O4C Ho3 2.259(12) 6_485 ?
C4C C5C 1.83(4) . ?
C4C H4CA 1.2844 . ?
C4C H4CB 1.1241 . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C4' C5' 1.46(2) . ?
C4' H4'A 0.7112 . ?
C4' H4'B 1.0361 . ?
C5' H5'A 0.9898 . ?
C5' H5'B 0.9898 . ?
O2HO H2HA 0.9803 . ?
O2HO H2HB 0.9801 . ?
O1HO H1HA 0.9801 . ?
O1HO H1HB 0.9797 . ?
O4HO H4HA 0.9800 . ?
O4HO H4HB 0.9801 . ?
O3HO H3HA 0.9795 . ?
O3HO H3HB 0.9807 . ?
O9 H9A 0.9500 . ?
O9 H9B 0.9806 . ?

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
O4A Ho1 O4A 116.1(5) . 2_485 ?
O4A Ho1 O4A 73.7(2) . 4_365 ?
O4A Ho1 O4A 73.7(2) 2_485 4_365 ?
O4A Ho1 O4A 73.7(2) . 3_675 ?
O4A Ho1 O4A 73.7(2) 2_485 3_675 ?
O4A Ho1 O4A 116.1(5) 4_365 3_675 ?
O4A Ho1 O5 75.7(4) . . ?
O4A Ho1 O5 142.7(3) 2_485 . ?
O4A Ho1 O5 141.2(3) 4_365 . ?
O4A Ho1 O5 76.7(4) 3_675 . ?
O4A Ho1 O5 76.7(4) . 4_365 ?
O4A Ho1 O5 141.2(3) 2_485 4_365 ?
O4A Ho1 O5 75.7(4) 4_365 4_365 ?
O4A Ho1 O5 142.7(4) 3_675 4_365 ?
O5 Ho1 O5 74.4(3) . 4_365 ?
O4A Ho1 O5 142.7(3) . 2_485 ?
O4A Ho1 O5 75.7(4) 2_485 2_485 ?
O4A Ho1 O5 76.7(4) 4_365 2_485 ?
O4A Ho1 O5 141.2(3) 3_675 2_485 ?
O5 Ho1 O5 117.5(6) . 2_485 ?
O5 Ho1 O5 74.4(3) 4_365 2_485 ?
O4A Ho1 O5 141.2(3) . 3_675 ?
O4A Ho1 O5 76.7(4) 2_485 3_675 ?
O4A Ho1 O5 142.7(4) 4_365 3_675 ?
O4A Ho1 O5 75.7(4) 3_675 3_675 ?
O5 Ho1 O5 74.4(3) . 3_675 ?
O5 Ho1 O5 117.5(6) 4_365 3_675 ?
O5 Ho1 O5 74.4(3) 2_485 3_675 ?
O4B Ho2 O4B 115.6(7) . 2_595 ?
O4B Ho2 O4B 73.5(3) . 3_775 ?
O4B Ho2 O4B 73.5(3) 2_595 3_775 ?
O4B Ho2 O4B 73.5(3) . 4_375 ?
O4B Ho2 O4B 73.5(3) 2_595 4_375 ?
O4B Ho2 O4B 115.6(7) 3_775 4_375 ?
O4B Ho2 O6 143.6(5) . . ?
O4B Ho2 O6 79.2(4) 2_595 . ?
O4B Ho2 O6 80.2(4) 3_775 . ?
O4B Ho2 O6 142.0(5) 4_375 . ?
O4B Ho2 O6 79.2(4) . 2_595 ?
O4B Ho2 O6 143.6(5) 2_595 2_595 ?
O4B Ho2 O6 142.0(5) 3_775 2_595 ?
O4B Ho2 O6 80.2(4) 4_375 2_595 ?
O6 Ho2 O6 109.1(5) . 2_595 ?
O4B Ho2 O6 80.2(4) . 4_375 ?
O4B Ho2 O6 142.0(5) 2_595 4_375 ?
O4B Ho2 O6 79.2(4) 3_775 4_375 ?
O4B Ho2 O6 143.6(5) 4_375 4_375 ?
O6 Ho2 O6 70.3(3) . 4_375 ?
O6 Ho2 O6 70.3(3) 2_595 4_375 ?
O4B Ho2 O6 142.0(5) . 3_775 ?
O4B Ho2 O6 80.2(4) 2_595 3_775 ?
O4B Ho2 O6 143.6(5) 3_775 3_775 ?
O4B Ho2 O6 79.2(4) 4_375 3_775 ?
O6 Ho2 O6 70.3(3) . 3_775 ?
O6 Ho2 O6 70.3(3) 2_595 3_775 ?
O6 Ho2 O6 109.1(5) 4_375 3_775 ?
O2C Cr1 O1A 172.2(5) . . ?
O2C Cr1 O2A 91.8(5) . . ?
O1A Cr1 O2A 88.5(4) . . ?
O2C Cr1 O2B 93.8(5) . . ?
O1A Cr1 O2B 86.5(5) . . ?
O2A Cr1 O2B 173.5(6) . . ?
O2C Cr1 O1C 91.1(4) . . ?
O1A Cr1 O1C 96.7(5) . . ?
O2A Cr1 O1C 90.5(5) . . ?
O2B Cr1 O1C 86.2(5) . . ?
O2C Cr1 O1B 82.5(5) . . ?
O1A Cr1 O1B 89.7(5) . . ?
O2A Cr1 O1B 92.0(4) . . ?
O2B Cr1 O1B 91.9(5) . . ?
O1C Cr1 O1B 173.2(5) . . ?
Ho4 O2S H2SA 104.6 . . ?
Ho3 O2S H2SA 38.5 . . ?
Ho4 O2S H2SB 110.6 . . ?
Ho3 O2S H2SB 106.9 . . ?
H2SA O2S H2SB 104.5 . . ?
Ho3 O100 H10C 109.8 . . ?
Ho3 O100 H10D 109.8 . . ?
H10C O100 H10D 104.5 . . ?
Ho4 O100 H10A 111.7 . . ?
Ho4 O100 H10B 107.3 . . ?
H10A O100 H10B 104.5 . . ?
O4C Ho3 O3B 129.5(4) 6_484 8_364 ?
O4C Ho3 O2HO 80.0(5) 6_484 . ?
O3B Ho3 O2HO 83.8(5) 8_364 . ?
O4C Ho3 O2S 131.7(7) 6_484 . ?
O3B Ho3 O2S 83.1(7) 8_364 . ?
O2HO Ho3 O2S 68.2(7) . . ?
O4C Ho3 O100 160.1(7) 6_484 . ?
O3B Ho3 O100 54.5(6) 8_364 . ?
O2HO Ho3 O100 119.4(7) . . ?
O2S Ho3 O100 65.2(9) . . ?
O4C Ho3 O1HO 75.6(6) 6_484 . ?
O3B Ho3 O1HO 152.5(6) 8_364 . ?
O2HO Ho3 O1HO 91.4(6) . . ?
O2S Ho3 O1HO 70.1(8) . . ?
O100 Ho3 O1HO 106.5(7) . . ?
O4C Ho3 H2SA 120.4 6_484 . ?
O3B Ho3 H2SA 83.4 8_364 . ?
O2HO Ho3 H2SA 52.5 . . ?
O2S Ho3 H2SA 15.8 . . ?
O100 Ho3 H2SA 78.2 . . ?
O1HO Ho3 H2SA 72.4 . . ?
O4C Ho3 H2HA 57.4 6_484 . ?
O3B Ho3 H2HA 99.4 8_364 . ?
O2HO Ho3 H2HA 22.6 . . ?
O2S Ho3 H2HA 86.3 . . ?
O100 Ho3 H2HA 141.9 . . ?
O1HO Ho3 H2HA 85.1 . . ?
H2SA Ho3 H2HA 70.8 . . ?
O4C Ho3 H1HB 90.9 6_484 . ?
O3B Ho3 H1HB 134.1 8_364 . ?
O2HO Ho3 H1HB 83.2 . . ?
O2S Ho3 H1HB 51.2 . . ?
O100 Ho3 H1HB 95.8 . . ?
O1HO Ho3 H1HB 18.8 . . ?
H2SA Ho3 H1HB 54.3 . . ?
H2HA Ho3 H1HB 84.0 . . ?
O100 Ho4 O3A 143.7(7) . . ?
O100 Ho4 O3HO 149.0(10) . . ?
O3A Ho4 O3HO 61.6(7) . . ?
O100 Ho4 O9 64.3(15) . . ?
O3A Ho4 O9 102.9(14) . . ?
O3HO Ho4 O9 97.5(15) . . ?
O100 Ho4 O4HO 73.2(10) . . ?
O3A Ho4 O4HO 72.8(8) . . ?
O3HO Ho4 O4HO 134.2(11) . . ?
O9 Ho4 O4HO 89.1(13) . . ?
O100 Ho4 O2S 76.9(10) . . ?
O3A Ho4 O2S 136.8(7) . . ?
O3HO Ho4 O2S 75.3(10) . . ?
O9 Ho4 O2S 79.9(15) . . ?
O4HO Ho4 O2S 150.0(11) . . ?
O100 Ho4 O3C 61.5(7) . 3_775 ?
O3A Ho4 O3C 128.0(4) . 3_775 ?
O3HO Ho4 O3C 123.6(8) . 3_775 ?
O9 Ho4 O3C 124.4(14) . 3_775 ?
O4HO Ho4 O3C 86.6(8) . 3_775 ?
O2S Ho4 O3C 77.1(8) . 3_775 ?
C1A O1A Cr1 125.8(8) . . ?
C3A O2A Cr1 132.9(8) . . ?
C1A O3A Ho4 139.5(10) . . ?
C3A O4A Ho1 145.0(8) . . ?
C1B O1B Cr1 124.2(11) . . ?
C3B O2B Cr1 123.7(10) . . ?
C1B O3B Ho3 117.8(10) . 7_665 ?
C3B O4B Ho2 149.1(13) . . ?
C1C O1C Cr1 132.6(11) . . ?
C3C O2C Cr1 130.2(9) . . ?
Ho1 O5 H5A 95.8 . . ?
Ho1 O5 H5B 123.7 . . ?
H5A O5 H5B 122.0 . . ?
Ho2 O6 H6A 95.9 . . ?
Ho2 O6 H6B 127.6 . . ?
H6A O6 H6B 115.4 . . ?
O3A C1A O1A 112.3(13) . . ?
O3A C1A C2A 119.6(14) . . ?
O1A C1A C2A 112.3(12) . . ?
C5A C2A C4A 57.5(11) . . ?
C5A C2A C3A 116.0(14) . . ?
C4A C2A C3A 112.9(14) . . ?
C5A C2A C1A 111.5(14) . . ?
C4A C2A C1A 124.4(15) . . ?
C3A C2A C1A 118.9(12) . . ?
O2A C3A O4A 121.9(11) . . ?
O2A C3A C2A 122.4(11) . . ?
O4A C3A C2A 112.5(11) . . ?
C5A C4A C2A 60.4(14) . . ?
C5A C4A H4AA 117.7 . . ?
C2A C4A H4AA 117.7 . . ?
C5A C4A H4AB 117.7 . . ?
C2A C4A H4AB 117.7 . . ?
H4AA C4A H4AB 114.9 . . ?
C4A C5A C2A 62.1(14) . . ?
C4A C5A H5AA 117.5 . . ?
C2A C5A H5AA 117.5 . . ?
C4A C5A H5AB 117.6 . . ?
C2A C5A H5AB 117.5 . . ?
H5AA C5A H5AB 114.6 . . ?
O1B C1B O3B 109.8(14) . . ?
O1B C1B C2B 121.8(14) . . ?
O3B C1B C2B 113.1(14) . . ?
C3B C2B C4B 117.8(14) . . ?
C3B C2B C1B 131.3(15) . . ?
C4B C2B C1B 110.1(13) . . ?
C3B C2B C5B 107.1(13) . . ?
C4B C2B C5B 50.3(10) . . ?
C1B C2B C5B 110.2(13) . . ?
O4B C3B C2B 124.1(17) . . ?
O4B C3B O2B 114.4(15) . . ?
C2B C3B O2B 117.7(14) . . ?
C5B C4B C2B 68.6(13) . . ?
C5B C4B H4BA 116.8 . . ?
C2B C4B H4BA 116.8 . . ?
C5B C4B H4BB 116.8 . . ?
C2B C4B H4BB 116.8 . . ?
H4BA C4B H4BB 113.8 . . ?
C4B C5B C2B 61.1(11) . . ?
C4B C5B H5BA 117.7 . . ?
C2B C5B H5BA 117.7 . . ?
C4B C5B H5BB 117.7 . . ?
C2B C5B H5BB 117.7 . . ?
H5BA C5B H5BB 114.8 . . ?
O1C C1C O3C 118.4(15) . . ?
O1C C1C C2C 120.6(14) . . ?
O3C C1C C2C 118.4(15) . . ?
C1C C2C C4' 125.4(11) . . ?
C1C C2C C3C 122.5(10) . . ?
C4' C2C C3C 111.8(10) . . ?
C1C C2C C4C 124.2(11) . . ?
C3C C2C C4C 110.5(10) . . ?
C1C C2C C5C 96.4(16) . . ?
C3C C2C C5C 121.0(16) . . ?
C4C C2C C5C 67.8(15) . . ?
C1C C2C C5' 135.2(15) . . ?
C4' C2C C5' 51.8(9) . . ?
C3C C2C C5' 84.0(12) . . ?
O4C C3C O2C 128.1(12) . . ?
O4C C3C C2C 111.1(11) . . ?
O2C C3C C2C 120.2(12) . . ?
C1C O3C Ho4 145.6(12) . 4_375 ?
C3C O4C Ho3 161.2(13) . 6_485 ?
C2C C4C C5C 60.9(13) . . ?
C2C C4C H4CA 123.7 . . ?
C5C C4C H4CA 118.0 . . ?
C2C C4C H4CB 138.0 . . ?
C5C C4C H4CB 131.5 . . ?
H4CA C4C H4CB 88.1 . . ?
C2C C5C C4C 51.2(11) . . ?
C2C C5C H5CA 118.6 . . ?
C4C C5C H5CA 118.6 . . ?
C2C C5C H5CB 118.6 . . ?
C4C C5C H5CB 118.6 . . ?
H5CA C5C H5CB 115.9 . . ?
C5' C4' C2C 73.5(14) . . ?
C5' C4' H4'A 112.9 . . ?
C2C C4' H4'A 94.7 . . ?
C5' C4' H4'B 101.2 . . ?
C2C C4' H4'B 79.0 . . ?
H4'A C4' H4'B 142.0 . . ?
C4' C5' C2C 54.7(11) . . ?
C4' C5' H5'A 119.5 . . ?
C2C C5' H5'A 114.9 . . ?
C4' C5' H5'B 113.1 . . ?
C2C C5' H5'B 125.1 . . ?
H5'A C5' H5'B 115.5 . . ?
Ho3 O2HO H2HA 49.0 . . ?
Ho3 O2HO H2HB 132.9 . . ?
H2HA O2HO H2HB 90.4 . . ?
Ho3 O1HO H1HA 96.6 . . ?
Ho3 O1HO H1HB 49.2 . . ?
H1HA O1HO H1HB 94.3 . . ?
Ho4 O4HO H4HA 102.4 . . ?
Ho4 O4HO H4HB 125.7 . . ?
H4HA O4HO H4HB 106.6 . . ?
Ho4 O3HO H3HA 100.0 . . ?
Ho4 O3HO H3HB 99.7 . . ?
H3HA O3HO H3HB 127.4 . . ?
Ho4 O9 H9A 62.4 . . ?
Ho4 O9 H9B 108.3 . . ?
H9A O9 H9B 145.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2A Cr1 O1A C1A 45.5(11) . . . . ?
O2B Cr1 O1A C1A -130.5(11) . . . . ?
O1C Cr1 O1A C1A -44.8(11) . . . . ?
O1B Cr1 O1A C1A 137.6(11) . . . . ?
O2A Cr1 O2C C3C -83.6(14) . . . . ?
O2B Cr1 O2C C3C 93.1(14) . . . . ?
O1C Cr1 O2C C3C 6.9(15) . . . . ?
O1B Cr1 O2C C3C -175.5(14) . . . . ?
Ho4 O3A C1A O1A -57(2) . . . . ?
Ho4 O3A C1A C2A 168.8(10) . . . . ?
Cr1 O1A C1A O3A 175.2(10) . . . . ?
Cr1 O1A C1A C2A -46.7(15) . . . . ?
O3A C1A C2A C5A 3(2) . . . . ?
O1A C1A C2A C5A -132.0(14) . . . . ?
O3A C1A C2A C4A -62(2) . . . . ?
O1A C1A C2A C4A 163.6(14) . . . . ?
O3A C1A C2A C3A 141.9(15) . . . . ?
O1A C1A C2A C3A 7.2(17) . . . . ?
Cr1 O2A C3A O4A -175.7(9) . . . . ?
Cr1 O2A C3A C2A -17.4(18) . . . . ?
Ho1 O4A C3A O2A -22(2) . . . . ?
Ho1 O4A C3A C2A 177.4(10) . . . . ?
C5A C2A C3A O2A 160.6(13) . . . . ?
C4A C2A C3A O2A -135.7(14) . . . . ?
C1A C2A C3A O2A 23.3(19) . . . . ?
C5A C2A C3A O4A -39.3(17) . . . . ?
C4A C2A C3A O4A 24.4(17) . . . . ?
C1A C2A C3A O4A -176.6(11) . . . . ?
C3A C2A C4A C5A -107.2(16) . . . . ?
C1A C2A C4A C5A 95.2(18) . . . . ?
C3A C2A C5A C4A 101.6(17) . . . . ?
C1A C2A C5A C4A -117.9(17) . . . . ?
Cr1 O1B C1B O3B 164.5(9) . . . . ?
Cr1 O1B C1B C2B 29(2) . . . . ?
Ho3 O3B C1B O1B 55.9(15) 7_665 . . . ?
Ho3 O3B C1B C2B -164.4(10) 7_665 . . . ?
O1B C1B C2B C3B -24(3) . . . . ?
O3B C1B C2B C3B -158.0(17) . . . . ?
O1B C1B C2B C4B 167.8(15) . . . . ?
O3B C1B C2B C4B 33.4(18) . . . . ?
O1B C1B C2B C5B 113.9(17) . . . . ?
O3B C1B C2B C5B -20.4(17) . . . . ?
Ho2 O4B C3B C2B 167.6(16) . . . . ?
Ho2 O4B C3B O2B 10(3) . . . . ?
C4B C2B C3B O4B 3(3) . . . . ?
C1B C2B C3B O4B -164.4(17) . . . . ?
C5B C2B C3B O4B 57(2) . . . . ?
C4B C2B C3B O2B 160.0(13) . . . . ?
C1B C2B C3B O2B -8(3) . . . . ?
C5B C2B C3B O2B -146.4(13) . . . . ?
Cr1 O2B C3B O4B -173.8(11) . . . . ?
Cr1 O2B C3B C2B 27.4(19) . . . . ?
C3B C2B C4B C5B 89.7(15) . . . . ?
C1B C2B C4B C5B -100.0(14) . . . . ?
C3B C2B C5B C4B -112.2(14) . . . . ?
C1B C2B C5B C4B 99.8(14) . . . . ?
Cr1 O1C C1C O3C -179.1(12) . . . . ?
Cr1 O1C C1C C2C -18(3) . . . . ?
O1C C1C C2C C4' -153.1(17) . . . . ?
O3C C1C C2C C4' 8(3) . . . . ?
O1C C1C C2C C3C 20(3) . . . . ?
O3C C1C C2C C3C -178.2(14) . . . . ?
O1C C1C C2C C4C -138.8(19) . . . . ?
O3C C1C C2C C4C 23(3) . . . . ?
O1C C1C C2C C5C 154(2) . . . . ?
O3C C1C C2C C5C -45(2) . . . . ?
O1C C1C C2C C5' 138.0(19) . . . . ?
O3C C1C C2C C5' -60(2) . . . . ?
Cr1 O2C C3C O4C 166.2(13) . . . . ?
Cr1 O2C C3C C2C -4(2) . . . . ?
C1C C2C C3C O4C 178.5(14) . . . . ?
C4' C2C C3C O4C -7.3(19) . . . . ?
C4C C2C C3C O4C -20(2) . . . . ?
C5C C2C C3C O4C 56(2) . . . . ?
C5' C2C C3C O4C 37.4(16) . . . . ?
C1C C2C C3C O2C -9(2) . . . . ?
C4' C2C C3C O2C 164.8(15) . . . . ?
C4C C2C C3C O2C 152.2(16) . . . . ?
C5C C2C C3C O2C -132.0(19) . . . . ?
C5' C2C C3C O2C -150.5(16) . . . . ?
O1C C1C O3C Ho4 -133.2(18) . . . 4_375 ?
C2C C1C O3C Ho4 65(3) . . . 4_375 ?
O2C C3C O4C Ho3 -63(3) . . . 6_485 ?
C2C C3C O4C Ho3 109(3) . . . 6_485 ?
C1C C2C C4C C5C -83(2) . . . . ?
C3C C2C C4C C5C 116.2(17) . . . . ?
C1C C2C C5C C4C 124.4(12) . . . . ?
C3C C2C C5C C4C -101.3(14) . . . . ?
C1C C2C C4' C5' -123.2(19) . . . . ?
C3C C2C C4' C5' 62.8(17) . . . . ?
C1C C2C C5' C4' 104.7(18) . . . . ?
C3C C2C C5' C4' -123.9(14) . . . . ?

_refine_diff_density_max         1.717
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.194

####################################################################### 
# 
# 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_A_A
_database_code_depnum_ccdc_archive 'CCDC 2161695'
loop_
_audit_author_name
_audit_author_address
'Julia Voronina'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H17 Cr O12'
_chemical_formula_weight         381.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.3636(4)
_cell_length_b                   12.1817(6)
_cell_length_c                   14.0600(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.025(2)
_cell_angle_gamma                90
_cell_volume                     1421.72(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4603
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.48

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.871
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3228
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7680
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.454
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             2749
_reflns_number_gt                2464
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+0.8408P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2749
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.75219(4) 0.51557(3) 0.61922(3) 0.01915(13) Uani 1 1 d . . . . .
O1 O 0.89406(19) 0.63972(14) 0.65477(13) 0.0273(4) Uani 1 1 d . . . . .
O1S O 0.7303(2) 0.60094(18) 0.88510(15) 0.0480(6) Uani 1 1 d . . . . .
H1S' H 0.6361 0.6194 0.8981 0.058 Uiso 1 1 d R U . . .
H1S H 0.7920 0.6553 0.9017 0.058 Uiso 1 1 d R U . . .
O2 O 0.57035(19) 0.60422(13) 0.64995(12) 0.0257(4) Uani 1 1 d . . . . .
O2S O 0.2094(2) 0.61209(17) 0.63524(15) 0.0438(5) Uani 1 1 d . . . . .
H2S' H 0.2253 0.5570 0.6007 0.053 Uiso 1 1 d R U . . .
H2S H 0.1038 0.6216 0.6336 0.053 Uiso 1 1 d R U . . .
O3 O 0.93341(19) 0.42988(13) 0.59088(12) 0.0240(4) Uani 1 1 d . . . . .
O4 O 0.60656(19) 0.39546(13) 0.58041(12) 0.0253(4) Uani 1 1 d . . . . .
O5 O 0.7828(2) 0.45968(15) 0.75341(12) 0.0307(4) Uani 1 1 d . . . . .
H5' H 0.7624 0.5012 0.8009 0.037 Uiso 1 1 d R U . . .
H5 H 0.8631 0.4127 0.7703 0.037 Uiso 1 1 d R U . . .
O6 O 0.71519(19) 0.56808(13) 0.48291(11) 0.0246(4) Uani 1 1 d . . . . .
H6 H 0.6217 0.5873 0.4626 0.029 Uiso 1 1 d R U . . .
H6' H 0.7719 0.6188 0.4715 0.029 Uiso 1 1 d R U . . .
O7 O 0.9793(2) 0.80769(16) 0.68629(15) 0.0416(5) Uani 1 1 d . . . . .
O8 O 0.4234(2) 0.74685(16) 0.67417(16) 0.0440(5) Uani 1 1 d . . . . .
H8 H 0.3645 0.8073 0.6947 0.053 Uiso 1 1 d R U . . .
O9 O 1.0808(2) 0.28658(14) 0.56528(13) 0.0301(4) Uani 1 1 d . . . . .
O10 O 0.5259(2) 0.22487(16) 0.56714(16) 0.0442(5) Uani 1 1 d . . . . .
C1 C 0.8686(3) 0.7419(2) 0.67180(17) 0.0268(5) Uani 1 1 d . . . . .
C2 C 0.6990(3) 0.7809(2) 0.67386(18) 0.0274(5) Uani 1 1 d . . . . .
C3 C 0.5607(3) 0.7044(2) 0.66540(18) 0.0268(5) Uani 1 1 d . . . . .
C4 C 0.6808(4) 0.8862(2) 0.7318(2) 0.0402(7) Uani 1 1 d . . . . .
H4A H 0.5843 0.8938 0.7632 0.048 Uiso 1 1 calc R U . . .
H4B H 0.7773 0.9169 0.7671 0.048 Uiso 1 1 calc R U . . .
C5 C 0.6631(4) 0.8945(2) 0.6273(2) 0.0403(7) Uani 1 1 d . . . . .
H5A H 0.7488 0.9301 0.5983 0.048 Uiso 1 1 calc R U . . .
H5B H 0.5558 0.9070 0.5944 0.048 Uiso 1 1 calc R U . . .
C6 C 0.9476(3) 0.32632(19) 0.57753(16) 0.0214(5) Uani 1 1 d . . . . .
C7 C 0.8061(3) 0.25151(19) 0.57658(17) 0.0222(5) Uani 1 1 d . . . . .
C8 C 0.6361(3) 0.2911(2) 0.57558(17) 0.0241(5) Uani 1 1 d . . . . .
C9 C 0.8412(3) 0.1421(2) 0.6291(2) 0.0328(6) Uani 1 1 d . . . . .
H9A H 0.9489 0.1308 0.6618 0.039 Uiso 1 1 calc R U . . .
H9B H 0.7557 0.1099 0.6607 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8212(3) 0.1427(2) 0.5241(2) 0.0326(6) Uani 1 1 d . . . . .
H10A H 0.7234 0.1108 0.4913 0.039 Uiso 1 1 calc R U . . .
H10B H 0.9166 0.1316 0.4924 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O3 1.9218(16) . ?
Cr1 O4 1.9389(16) . ?
Cr1 O1 1.9494(17) . ?
Cr1 O2 1.9562(17) . ?
Cr1 O5 1.9928(17) . ?
Cr1 O6 2.0081(16) . ?
O1 C1 1.290(3) . ?
O1S H1S' 0.8600 . ?
O1S H1S 0.8539 . ?
O2 C3 1.243(3) . ?
O2S H2S' 0.8479 . ?
O2S H2S 0.8879 . ?
O3 C6 1.283(3) . ?
O4 C8 1.298(3) . ?
O5 H5' 0.8709 . ?
O5 H5 0.8921 . ?
O6 H6 0.8323 . ?
O6 H6' 0.8067 . ?
O7 C1 1.223(3) . ?
O8 C3 1.280(3) . ?
O8 H8 0.9501 . ?
O9 C6 1.246(3) . ?
O10 C8 1.220(3) . ?
C1 C2 1.499(3) . ?
C2 C3 1.479(3) . ?
C2 C4 1.537(3) . ?
C2 C5 1.545(3) . ?
C4 C5 1.462(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.492(3) . ?
C7 C8 1.500(3) . ?
C7 C10 1.529(3) . ?
C7 C9 1.534(3) . ?
C9 C10 1.464(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cr1 O4 90.91(7) . . ?
O3 Cr1 O1 90.22(7) . . ?
O4 Cr1 O1 177.91(7) . . ?
O3 Cr1 O2 178.92(7) . . ?
O4 Cr1 O2 90.01(7) . . ?
O1 Cr1 O2 88.87(7) . . ?
O3 Cr1 O5 89.86(7) . . ?
O4 Cr1 O5 90.69(7) . . ?
O1 Cr1 O5 91.07(8) . . ?
O2 Cr1 O5 89.58(7) . . ?
O3 Cr1 O6 90.49(7) . . ?
O4 Cr1 O6 87.34(7) . . ?
O1 Cr1 O6 90.89(7) . . ?
O2 Cr1 O6 90.10(7) . . ?
O5 Cr1 O6 178.01(7) . . ?
C1 O1 Cr1 133.38(16) . . ?
H1S' O1S H1S 106.2 . . ?
C3 O2 Cr1 130.48(16) . . ?
H2S' O2S H2S 108.3 . . ?
C6 O3 Cr1 130.82(15) . . ?
C8 O4 Cr1 129.55(15) . . ?
Cr1 O5 H5' 120.8 . . ?
Cr1 O5 H5 118.4 . . ?
H5' O5 H5 112.4 . . ?
Cr1 O6 H6 116.4 . . ?
Cr1 O6 H6' 114.1 . . ?
H6 O6 H6' 105.5 . . ?
C3 O8 H8 147.9 . . ?
O7 C1 O1 121.6(2) . . ?
O7 C1 C2 119.2(2) . . ?
O1 C1 C2 119.1(2) . . ?
C3 C2 C1 122.1(2) . . ?
C3 C2 C4 116.2(2) . . ?
C1 C2 C4 115.5(2) . . ?
C3 C2 C5 114.9(2) . . ?
C1 C2 C5 114.3(2) . . ?
C4 C2 C5 56.65(18) . . ?
O2 C3 O8 119.5(2) . . ?
O2 C3 C2 124.4(2) . . ?
O8 C3 C2 116.1(2) . . ?
C5 C4 C2 61.93(17) . . ?
C5 C4 H4A 117.6 . . ?
C2 C4 H4A 117.6 . . ?
C5 C4 H4B 117.6 . . ?
C2 C4 H4B 117.6 . . ?
H4A C4 H4B 114.7 . . ?
C4 C5 C2 61.42(18) . . ?
C4 C5 H5A 117.6 . . ?
C2 C5 H5A 117.6 . . ?
C4 C5 H5B 117.6 . . ?
C2 C5 H5B 117.6 . . ?
H5A C5 H5B 114.7 . . ?
O9 C6 O3 120.2(2) . . ?
O9 C6 C7 118.9(2) . . ?
O3 C6 C7 121.0(2) . . ?
C6 C7 C8 123.6(2) . . ?
C6 C7 C10 114.9(2) . . ?
C8 C7 C10 114.1(2) . . ?
C6 C7 C9 114.9(2) . . ?
C8 C7 C9 114.2(2) . . ?
C10 C7 C9 57.13(17) . . ?
O10 C8 O4 120.5(2) . . ?
O10 C8 C7 119.5(2) . . ?
O4 C8 C7 120.0(2) . . ?
C10 C9 C7 61.27(16) . . ?
C10 C9 H9A 117.6 . . ?
C7 C9 H9A 117.6 . . ?
C10 C9 H9B 117.6 . . ?
C7 C9 H9B 117.6 . . ?
H9A C9 H9B 114.7 . . ?
C9 C10 C7 61.60(16) . . ?
C9 C10 H10A 117.6 . . ?
C7 C10 H10A 117.6 . . ?
C9 C10 H10B 117.6 . . ?
C7 C10 H10B 117.6 . . ?
H10A C10 H10B 114.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O1 C1 O7 -174.39(18) . . . . ?
Cr1 O1 C1 C2 5.6(3) . . . . ?
O7 C1 C2 C3 -174.5(2) . . . . ?
O1 C1 C2 C3 5.4(4) . . . . ?
O7 C1 C2 C4 -23.4(3) . . . . ?
O1 C1 C2 C4 156.6(2) . . . . ?
O7 C1 C2 C5 39.6(3) . . . . ?
O1 C1 C2 C5 -140.4(2) . . . . ?
Cr1 O2 C3 O8 172.50(17) . . . . ?
Cr1 O2 C3 C2 -6.9(4) . . . . ?
C1 C2 C3 O2 -4.8(4) . . . . ?
C4 C2 C3 O2 -155.7(3) . . . . ?
C5 C2 C3 O2 140.9(3) . . . . ?
C1 C2 C3 O8 175.8(2) . . . . ?
C4 C2 C3 O8 24.9(3) . . . . ?
C5 C2 C3 O8 -38.6(3) . . . . ?
C3 C2 C4 C5 -103.7(3) . . . . ?
C1 C2 C4 C5 103.4(3) . . . . ?
C3 C2 C5 C4 106.1(3) . . . . ?
C1 C2 C5 C4 -105.5(2) . . . . ?
Cr1 O3 C6 O9 -175.80(16) . . . . ?
Cr1 O3 C6 C7 4.1(3) . . . . ?
O9 C6 C7 C8 -170.4(2) . . . . ?
O3 C6 C7 C8 9.7(3) . . . . ?
O9 C6 C7 C10 -22.3(3) . . . . ?
O3 C6 C7 C10 157.9(2) . . . . ?
O9 C6 C7 C9 41.3(3) . . . . ?
O3 C6 C7 C9 -138.5(2) . . . . ?
Cr1 O4 C8 O10 166.03(19) . . . . ?
Cr1 O4 C8 C7 -16.3(3) . . . . ?
C6 C7 C8 O10 174.2(2) . . . . ?
C10 C7 C8 O10 25.8(3) . . . . ?
C9 C7 C8 O10 -37.3(3) . . . . ?
C6 C7 C8 O4 -3.5(3) . . . . ?
C10 C7 C8 O4 -151.8(2) . . . . ?
C9 C7 C8 O4 145.0(2) . . . . ?
C6 C7 C9 C10 -104.7(2) . . . . ?
C8 C7 C9 C10 104.0(2) . . . . ?
C6 C7 C10 C9 104.6(2) . . . . ?
C8 C7 C10 C9 -104.2(2) . . . . ?

_refine_diff_density_max         0.503
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2161693'
loop_
_audit_author_name
_audit_author_address
'Julia Voronina'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2021-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H42 Cr2 Eu2 O33, 8.5(H2 O)'
_chemical_formula_sum            'C30 H59 Cr2 Eu2 O41.50'
_chemical_formula_weight         1491.69
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   16.2441(3)
_cell_length_b                   16.2441(3)
_cell_length_c                   38.4605(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10148.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9166
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.717
_exptl_absorpt_coefficient_mu    2.971
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.2979
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             5960
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            105349
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         1.850
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                12821
_reflns_number_total             13498
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.901
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Flack x determined using 5357 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         13498
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+10.8920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0570
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, {H6SA,H6SB} of O6S, {H4SA,H4SB} of O4S, {H7'A,H7'B} of
  O7', {H7SA,H7SB} of O7S, {H8'A,H8'B} of O8', {H9'A,H9'B} of O9', {H5SA,H5SB}
  of O5S, {H9SA,H9SB} of O9S, {H8SA,H8SB} of O8S, {H3SA,H3SB} of O3S, {H2SA,
  H2SB} of O2S, {H6A,H6B} of O6, {H8A,H8B} of O8, {H5A,H5B} of O5, {H7A,H7B} of
  O7, {H9A,H9B} of O9, {H2A,H2B} of O2, {H3A,H3B} of O3, {H1A,H1B} of O1, {H4A,
  H4B} of O4
 At 1.5 times of:
  {H1SA,H1SB} of O1S
2. Restrained distances
 H4SA-H4B_$1
 2.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O1S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7S) = Uanis(O7')
4. Others
 Sof(O7')=Sof(H7'A)=Sof(H7'B)=1-FVAR(1)
 Sof(O7S)=Sof(H7SA)=Sof(H7SB)=FVAR(1)
 Sof(O8')=Sof(H8'A)=Sof(H8'B)=1-FVAR(2)
 Sof(O8S)=Sof(H8SA)=Sof(H8SB)=FVAR(2)
 Sof(O9')=Sof(H9'A)=Sof(H9'B)=1-FVAR(3)
 Sof(O9S)=Sof(H9SA)=Sof(H9SB)=FVAR(3)
 Fixed Sof: H1SA(0.5) H1SB(0.5)
5.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B),
 O7(H7A,H7B), O8(H8A,H8B), O9(H9A,H9B), O2S(H2SA,H2SB), O3S(H3SA,H3SB),
 O4S(H4SA,H4SB), O5S(H5SA,H5SB), O6S(H6SA,H6SB), O7S(H7SA,H7SB), O7'(H7'A,H7'B),
  O8S(H8SA,H8SB), O8'(H8'A,H8'B), O9S(H9SA,H9SB), O9'(H9'A,H9'B)
5.b Free rotating group:
 O1S(H1SA,H1SB)
5.c Secondary CH2 refined with riding coordinates:
 C4A(H4AA,H4AB), C5A(H5AA,H5AB), C9A(H9AA,H9AB), C10A(H10A,H10B), C14A(H14A,
 H14B), C15A(H15A,H15B), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C9B(H9BA,H9BB),
 C10B(H10C,H10D), C14B(H14C,H14D), C15B(H15C,H15D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.43229(2) 0.16501(2) 0.22107(2) 0.01211(5) Uani 1 1 d . . . . .
Eu2 Eu 0.43188(2) 0.50941(2) 0.12775(2) 0.01207(5) Uani 1 1 d . . . . .
Cr1 Cr 0.67324(4) 0.24104(4) 0.11885(2) 0.01105(13) Uani 1 1 d . . . . .
Cr2 Cr 0.71265(4) 0.71699(4) 0.13729(2) 0.01290(14) Uani 1 1 d . . . . .
O1A O 0.59047(19) 0.3283(2) 0.11472(8) 0.0152(6) Uani 1 1 d . . . . .
O2A O 0.6339(2) 0.1916(2) 0.07587(8) 0.0166(7) Uani 1 1 d . . . . .
O3A O 0.4778(2) 0.3911(2) 0.09796(9) 0.0219(7) Uani 1 1 d . . . . .
O4A O 0.5644(2) 0.1712(2) 0.02760(9) 0.0257(7) Uani 1 1 d . . . . .
O5A O 0.59219(18) 0.17905(19) 0.14534(8) 0.0134(6) Uani 1 1 d . . . . .
O6A O 0.75059(18) 0.1499(2) 0.12365(8) 0.0160(6) Uani 1 1 d . . . . .
O7A O 0.5518(2) 0.1150(2) 0.19257(9) 0.0207(7) Uani 1 1 d . . . . .
O8A O 0.8145(2) 0.0489(2) 0.15070(9) 0.0214(8) Uani 1 1 d . . . . .
O9A O 0.75272(19) 0.3026(2) 0.09178(8) 0.0157(6) Uani 1 1 d . . . . .
O10A O 0.7129(2) 0.2912(2) 0.16119(8) 0.0168(7) Uani 1 1 d . . . . .
O11A O 0.8532(2) 0.3865(2) 0.07765(8) 0.0209(7) Uani 1 1 d . . . . .
O12A O 0.7874(2) 0.3639(2) 0.19722(8) 0.0215(7) Uani 1 1 d . . . . .
O1B O 0.63273(19) 0.6277(2) 0.13108(8) 0.0172(6) Uani 1 1 d . . . . .
O2B O 0.78722(19) 0.6592(2) 0.10644(9) 0.0178(7) Uani 1 1 d . . . . .
O3B O 0.5528(2) 0.5512(2) 0.09797(9) 0.0219(8) Uani 1 1 d . . . . .
O4B O 0.8224(2) 0.5966(3) 0.05789(11) 0.0367(10) Uani 1 1 d . . . . .
O5B O 0.6349(2) 0.7714(2) 0.16818(8) 0.0210(7) Uani 1 1 d . . . . .
O6B O 0.6682(2) 0.7743(2) 0.09762(8) 0.0201(7) Uani 1 1 d . . . . .
O7B O 0.5339(3) 0.8509(3) 0.18568(11) 0.0400(11) Uani 1 1 d . . . . .
O8B O 0.6082(3) 0.8708(2) 0.06735(9) 0.0301(9) Uani 1 1 d . . . . .
O9B O 0.76040(19) 0.66357(19) 0.17872(8) 0.0162(6) Uani 1 1 d . . . . .
O10B O 0.7924(2) 0.8063(2) 0.14229(9) 0.0205(7) Uani 1 1 d . . . . .
O11B O 0.8323(2) 0.6449(2) 0.22663(8) 0.0204(7) Uani 1 1 d . . . . .
O12B O 0.8938(2) 0.8831(2) 0.16157(9) 0.0210(7) Uani 1 1 d . . . . .
O1 O 0.5252(2) 0.1205(2) 0.26641(9) 0.0237(8) Uani 1 1 d . . . . .
H1A H 0.558456 0.159017 0.280224 0.028 Uiso 1 1 d R U . . .
H1B H 0.516856 0.070987 0.275014 0.028 Uiso 1 1 d R U . . .
O2 O 0.4096(2) 0.0204(2) 0.22791(8) 0.0200(7) Uani 1 1 d . . . . .
H2A H 0.437916 -0.020200 0.242668 0.024 Uiso 1 1 d R U . . .
H2B H 0.382136 -0.009830 0.213918 0.024 Uiso 1 1 d R U . . .
O3 O 0.3207(2) 0.2619(2) 0.21622(8) 0.0220(7) Uani 1 1 d . . . . .
H3A H 0.340195 0.308886 0.202515 0.026 Uiso 1 1 d R U . . .
H3B H 0.280445 0.281316 0.233275 0.026 Uiso 1 1 d R U . . .
O4 O 0.5123(2) 0.2802(2) 0.23911(10) 0.0291(8) Uani 1 1 d . . . . .
H4A H 0.570196 0.295530 0.242770 0.035 Uiso 1 1 d R U . . .
H4B H 0.497406 0.310420 0.254250 0.035 Uiso 1 1 d R U . . .
O5 O 0.4522(2) 0.2542(2) 0.16977(9) 0.0278(9) Uani 1 1 d . . . . .
H5A H 0.494384 0.239131 0.158863 0.033 Uiso 1 1 d R U . . .
H5B H 0.430734 0.302491 0.169213 0.033 Uiso 1 1 d R U . . .
O6 O 0.5476(2) 0.4557(2) 0.16293(10) 0.0243(8) Uani 1 1 d . . . . .
H6A H 0.568096 0.494020 0.174782 0.029 Uiso 1 1 d R U . . .
H6B H 0.577976 0.422750 0.150972 0.029 Uiso 1 1 d R U . . .
O7 O 0.4790(2) 0.6196(2) 0.16302(10) 0.0262(8) Uani 1 1 d . . . . .
H7A H 0.533057 0.622337 0.151780 0.031 Uiso 1 1 d R U . . .
H7B H 0.440397 0.659297 0.173210 0.031 Uiso 1 1 d R U . . .
O8 O 0.3126(2) 0.5707(2) 0.15607(9) 0.0235(7) Uani 1 1 d . . . . .
H8A H 0.283960 0.533582 0.165296 0.028 Uiso 1 1 d R U . . .
H8B H 0.296070 0.613352 0.146196 0.028 Uiso 1 1 d R U . . .
O9 O 0.3837(2) 0.4135(2) 0.17259(10) 0.0267(8) Uani 1 1 d . . . . .
H9A H 0.339910 0.392650 0.157405 0.032 Uiso 1 1 d R U . . .
H9B H 0.381660 0.441550 0.195175 0.032 Uiso 1 1 d R U . . .
C1A C 0.5310(3) 0.3377(3) 0.09351(12) 0.0139(8) Uani 1 1 d . . . . .
C2A C 0.5236(3) 0.2851(3) 0.06147(11) 0.0143(9) Uani 1 1 d . . . . .
C3A C 0.5773(3) 0.2117(3) 0.05438(12) 0.0157(9) Uani 1 1 d . . . . .
C4A C 0.4364(3) 0.2797(3) 0.04681(12) 0.0209(10) Uani 1 1 d . . . . .
H4AA H 0.420283 0.228078 0.034982 0.025 Uiso 1 1 calc R U . . .
H4AB H 0.391763 0.306570 0.060174 0.025 Uiso 1 1 calc R U . . .
C5A C 0.4962(3) 0.3334(3) 0.02907(13) 0.0253(11) Uani 1 1 d . . . . .
H5AA H 0.488923 0.393621 0.031432 0.030 Uiso 1 1 calc R U . . .
H5AB H 0.517458 0.315088 0.006227 0.030 Uiso 1 1 calc R U . . .
C6A C 0.7547(3) 0.0969(3) 0.14782(11) 0.0137(9) Uani 1 1 d . . . . .
C7A C 0.6884(3) 0.0905(3) 0.17501(11) 0.0153(9) Uani 1 1 d . . . . .
C8A C 0.6065(3) 0.1313(3) 0.17088(11) 0.0135(8) Uani 1 1 d . . . . .
C9A C 0.7202(3) 0.0906(4) 0.21253(13) 0.0330(14) Uani 1 1 d . . . . .
H9AA H 0.780382 0.095783 0.216106 0.040 Uiso 1 1 calc R U . . .
H9AB H 0.686038 0.118081 0.230395 0.040 Uiso 1 1 calc R U . . .
C10A C 0.6893(3) 0.0134(4) 0.19759(15) 0.0313(13) Uani 1 1 d . . . . .
H10A H 0.635821 -0.007489 0.206176 0.038 Uiso 1 1 calc R U . . .
H10B H 0.730123 -0.029777 0.191893 0.038 Uiso 1 1 calc R U . . .
C11A C 0.8083(3) 0.3540(3) 0.10028(11) 0.0148(9) Uani 1 1 d . . . . .
C12A C 0.8205(3) 0.3785(3) 0.13762(11) 0.0133(8) Uani 1 1 d . . . . .
C13A C 0.7707(3) 0.3425(3) 0.16715(12) 0.0149(9) Uani 1 1 d . . . . .
C14A C 0.8477(3) 0.4681(3) 0.14249(13) 0.0228(11) Uani 1 1 d . . . . .
H14A H 0.851640 0.503024 0.121470 0.027 Uiso 1 1 calc R U . . .
H14B H 0.828810 0.497109 0.163665 0.027 Uiso 1 1 calc R U . . .
C15A C 0.9086(3) 0.4030(3) 0.14674(13) 0.0203(10) Uani 1 1 d . . . . .
H15A H 0.928150 0.391122 0.170598 0.024 Uiso 1 1 calc R U . . .
H15B H 0.950974 0.397035 0.128413 0.024 Uiso 1 1 calc R U . . .
C1B C 0.6200(3) 0.5862(3) 0.10329(12) 0.0142(9) Uani 1 1 d . . . . .
C2B C 0.6856(3) 0.5768(3) 0.07633(11) 0.0150(9) Uani 1 1 d . . . . .
C3B C 0.7702(3) 0.6127(3) 0.08036(13) 0.0191(10) Uani 1 1 d . . . . .
C4B C 0.6813(3) 0.4957(3) 0.05600(13) 0.0247(11) Uani 1 1 d . . . . .
H4BA H 0.733731 0.471249 0.047943 0.030 Uiso 1 1 calc R U . . .
H4BB H 0.638805 0.455185 0.062999 0.030 Uiso 1 1 calc R U . . .
C5B C 0.6534(3) 0.5714(4) 0.03913(12) 0.0298(12) Uani 1 1 d . . . . .
H5BA H 0.593517 0.578332 0.035475 0.036 Uiso 1 1 calc R U . . .
H5BB H 0.688406 0.594389 0.020426 0.036 Uiso 1 1 calc R U . . .
C6B C 0.5793(3) 0.8259(3) 0.16236(12) 0.0217(10) Uani 1 1 d . . . . .
C7B C 0.5701(3) 0.8616(3) 0.12648(12) 0.0198(9) Uani 1 1 d . . . . .
C8B C 0.6179(3) 0.8350(3) 0.09544(12) 0.0183(9) Uani 1 1 d . . . . .
C9B C 0.4816(3) 0.8904(3) 0.11748(15) 0.0293(12) Uani 1 1 d . . . . .
H9BA H 0.463987 0.886910 0.092887 0.035 Uiso 1 1 calc R U . . .
H9BB H 0.437650 0.879180 0.134670 0.035 Uiso 1 1 calc R U . . .
C10B C 0.5439(3) 0.9526(3) 0.12655(15) 0.0292(12) Uani 1 1 d . . . . .
H10C H 0.538675 0.980376 0.149357 0.035 Uiso 1 1 calc R U . . .
H10D H 0.564998 0.988102 0.107597 0.035 Uiso 1 1 calc R U . . .
C11B C 0.8161(3) 0.6866(3) 0.19997(11) 0.0140(9) Uani 1 1 d . . . . .
C12B C 0.8647(3) 0.7636(3) 0.19387(11) 0.0140(9) Uani 1 1 d . . . . .
C13B C 0.8491(3) 0.8211(3) 0.16414(12) 0.0146(9) Uani 1 1 d . . . . .
C14B C 0.8946(3) 0.8071(3) 0.22684(13) 0.0260(11) Uani 1 1 d . . . . .
H14C H 0.898355 0.867920 0.226288 0.031 Uiso 1 1 calc R U . . .
H14D H 0.877359 0.783835 0.249494 0.031 Uiso 1 1 calc R U . . .
C15B C 0.9543(3) 0.7608(3) 0.20654(14) 0.0251(11) Uani 1 1 d . . . . .
H15C H 0.974723 0.708267 0.216373 0.030 Uiso 1 1 calc R U . . .
H15D H 0.995725 0.792373 0.193161 0.030 Uiso 1 1 calc R U . . .
O1S O 0.6745(2) 0.3255(2) 0.250000 0.0257(11) Uani 1 2 d GS TU P . .
H1SA H 0.715291 0.315461 0.236051 0.038 Uiso 0.5 1 d G U P . .
H1SB H 0.641914 0.357665 0.237307 0.038 Uiso 0.5 1 d G U P . .
O2S O 1.0356(2) 0.5009(2) 0.21733(11) 0.0342(9) Uani 1 1 d . . . . .
H2SA H 1.067378 0.531318 0.199788 0.041 Uiso 1 1 d R U . . .
H2SB H 1.065718 0.448918 0.220408 0.041 Uiso 1 1 d R U . . .
O3S O 0.3766(3) 0.7273(3) 0.19031(13) 0.0505(13) Uani 1 1 d . . . . .
H3SA H 0.348810 0.758676 0.173049 0.061 Uiso 1 1 d R U . . .
H3SB H 0.361860 0.742206 0.214179 0.061 Uiso 1 1 d R U . . .
O4S O 0.6370(2) 0.5564(3) 0.20630(10) 0.0334(9) Uani 1 1 d . . . . .
H4SA H 0.600030 0.573276 0.218013 0.040 Uiso 1 1 d DR U . . .
H4SB H 0.660600 0.579086 0.190753 0.040 Uiso 1 1 d R U . . .
O5S O 0.2155(3) 0.4570(3) 0.18693(11) 0.0494(14) Uani 1 1 d . . . . .
H5SA H 0.166466 0.424086 0.181415 0.059 Uiso 1 1 d R U . . .
H5SB H 0.196686 0.480486 0.208145 0.059 Uiso 1 1 d R U . . .
O6S O 0.6851(3) 0.7889(3) 0.23738(10) 0.0450(13) Uani 1 1 d . . . . .
H6SA H 0.670950 0.787106 0.212536 0.054 Uiso 1 1 d R U . . .
H6SB H 0.679220 0.847897 0.242566 0.054 Uiso 1 1 d R U . . .
O7S O 0.4919(8) 0.7722(11) 0.2471(2) 0.063(4) Uani 0.79(3) 1 d . . P A 1
H7SA H 0.503924 0.815325 0.225890 0.076 Uiso 0.79(3) 1 d R U P A 1
H7SB H 0.549335 0.780955 0.244260 0.076 Uiso 0.79(3) 1 d R U P A 1
O7' O 0.473(3) 0.810(4) 0.2487(10) 0.063(4) Uani 0.21(3) 1 d . . P A 2
H7'A H 0.438718 0.787532 0.230907 0.076 Uiso 0.21(3) 1 d R U P A 2
H7'B H 0.476748 0.862262 0.259527 0.076 Uiso 0.21(3) 1 d R U P A 2
O8S O 0.5273(12) 0.6024(17) 0.2558(3) 0.055(4) Uani 0.58(5) 1 d . . P B 1
H8SA H 0.499158 0.645380 0.249377 0.066 Uiso 0.58(5) 1 d R U P B 1
H8SB H 0.498708 0.560730 0.248337 0.066 Uiso 0.58(5) 1 d R U P B 1
O8' O 0.5523(15) 0.6382(17) 0.2599(4) 0.041(5) Uani 0.42(5) 1 d . . P B 2
H8'A H 0.556118 0.675718 0.243762 0.049 Uiso 0.42(5) 1 d R U P B 2
H8'B H 0.512208 0.654888 0.273072 0.049 Uiso 0.42(5) 1 d R U P B 2
O9S O 0.6881(8) 0.8032(9) 0.0102(3) 0.066(4) Uani 0.57(2) 1 d . . P C 1
H9SA H 0.655383 0.833533 0.027454 0.079 Uiso 0.57(2) 1 d R U P C 1
H9SB H 0.713653 0.825753 -0.009926 0.079 Uiso 0.57(2) 1 d R U P C 1
O9' O 0.7343(12) 0.8317(8) 0.0204(4) 0.049(5) Uani 0.43(2) 1 d . . P C 2
H9'A H 0.703522 0.859436 0.038983 0.058 Uiso 0.43(2) 1 d R U P C 2
H9'B H 0.744142 0.775026 0.012393 0.058 Uiso 0.43(2) 1 d R U P C 2


_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 O7A 2.373(3) . ?
Eu1 O11A 2.421(3) 6_455 ?
Eu1 O11B 2.371(3) 8_665 ?
Eu1 O1 2.418(3) . ?
Eu1 O2 2.393(3) . ?
Eu1 O3 2.407(3) . ?
Eu1 O4 2.382(4) . ?
Eu1 O5 2.469(3) . ?
Eu2 O3A 2.359(3) . ?
Eu2 O8A 2.394(3) 6_455 ?
Eu2 O3B 2.373(3) . ?
Eu2 O12B 2.391(3) 6_465 ?
Eu2 O6 2.476(3) . ?
Eu2 O7 2.373(3) . ?
Eu2 H7A 2.6307 . ?
Eu2 O8 2.436(3) . ?
Eu2 O9 2.452(3) . ?
Eu2 H9A 2.6703 . ?
Cr1 O1A 1.960(3) . ?
Cr1 O2A 1.946(3) . ?
Cr1 O5A 1.945(3) . ?
Cr1 O6A 1.950(3) . ?
Cr1 O9A 1.937(3) . ?
Cr1 O10A 1.932(3) . ?
Cr2 O1B 1.961(3) . ?
Cr2 O2B 1.938(3) . ?
Cr2 O5B 1.947(3) . ?
Cr2 O6B 1.928(3) . ?
Cr2 O9B 1.973(3) . ?
Cr2 O10B 1.954(3) . ?
O1A C1A 1.273(5) . ?
O2A C3A 1.280(6) . ?
O3A C1A 1.236(5) . ?
O4A C3A 1.240(5) . ?
O5A C8A 1.273(5) . ?
O6A C6A 1.270(5) . ?
O7A C8A 1.247(5) . ?
O8A C6A 1.250(5) . ?
O9A C11A 1.272(5) . ?
O10A C13A 1.275(5) . ?
O11A C11A 1.252(5) . ?
O12A C13A 1.238(5) . ?
O1B C1B 1.281(5) . ?
O2B C3B 1.286(6) . ?
O3B C1B 1.247(5) . ?
O4B C3B 1.239(6) . ?
O5B C6B 1.283(6) . ?
O6B C8B 1.282(6) . ?
O7B C6B 1.231(6) . ?
O8B C8B 1.237(6) . ?
O9B C11B 1.275(6) . ?
O10B C13B 1.270(6) . ?
O11B C11B 1.257(5) . ?
O12B C13B 1.245(5) . ?
O1 H1A 0.9828 . ?
O1 H1B 0.8796 . ?
O2 H2A 0.9838 . ?
O2 H2B 0.8539 . ?
O3 H3A 0.9801 . ?
O3 H3B 0.9788 . ?
O4 H4A 0.9829 . ?
O4 H4B 0.7991 . ?
O5 H5A 0.8400 . ?
O5 H5B 0.8586 . ?
O6 H6A 0.8405 . ?
O6 H6B 0.8606 . ?
O7 H7A 0.9801 . ?
O7 H7B 0.9808 . ?
O8 H8A 0.8396 . ?
O8 H8B 0.8344 . ?
O9 H9A 0.9802 . ?
O9 H9B 0.9814 . ?
C1A C2A 1.504(6) . ?
C2A C3A 1.501(6) . ?
C2A C4A 1.527(6) . ?
C2A C5A 1.539(6) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.472(7) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.506(6) . ?
C7A C8A 1.495(6) . ?
C7A C9A 1.533(7) . ?
C7A C10A 1.523(7) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.468(9) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.504(6) . ?
C12A C13A 1.512(6) . ?
C12A C14A 1.531(6) . ?
C12A C15A 1.527(6) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.457(7) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C1B C2B 1.495(6) . ?
C2B C3B 1.500(6) . ?
C2B C4B 1.534(7) . ?
C2B C5B 1.526(6) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.462(8) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.504(6) . ?
C7B C8B 1.488(7) . ?
C7B C9B 1.551(7) . ?
C7B C10B 1.539(6) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.473(8) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.497(6) . ?
C12B C13B 1.498(6) . ?
C12B C14B 1.531(6) . ?
C12B C15B 1.536(6) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.456(8) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
O1S H1SA 0.8688 . ?
O1S H1SA 0.87(9) 8_665 ?
O1S H1SB 0.89(7) 8_665 ?
O1S H1SB 0.8887 . ?
O2S H2SA 0.9826 . ?
O2S H2SB 0.9835 . ?
O3S H3SA 0.9511 . ?
O3S H3SB 0.9792 . ?
O4S H4SA 0.7995 . ?
O4S H4SB 0.8005 . ?
O5S H5SA 0.9823 . ?
O5S H5SB 0.9508 . ?
O6S H6SA 0.9832 . ?
O6S H6SB 0.9835 . ?
O7S H7SA 1.0934 . ?
O7S H7SB 0.9498 . ?
O7' H7'A 0.9493 . ?
O7' H7'B 0.9501 . ?
O8S H8SA 0.8700 . ?
O8S H8SB 0.8699 . ?
O8' H8'A 0.8713 . ?
O8' H8'B 0.8693 . ?
O9S H9SA 0.9821 . ?
O9S H9SB 0.9520 . ?
O9' H9'A 0.9830 . ?
O9' H9'B 0.9829 . ?

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
O7A Eu1 O11A 87.63(12) . 6_455 ?
O7A Eu1 O1 73.73(12) . . ?
O7A Eu1 O2 80.84(12) . . ?
O7A Eu1 O3 143.51(11) . . ?
O7A Eu1 O4 87.53(12) . . ?
O7A Eu1 O5 74.01(11) . . ?
O11A Eu1 O5 69.74(13) 6_455 . ?
O11B Eu1 O7A 146.20(12) 8_665 . ?
O11B Eu1 O11A 112.49(12) 8_665 6_455 ?
O11B Eu1 O1 73.96(12) 8_665 . ?
O11B Eu1 O2 80.99(12) 8_665 . ?
O11B Eu1 O3 69.84(12) 8_665 . ?
O11B Eu1 O4 91.54(13) 8_665 . ?
O11B Eu1 O5 137.42(12) 8_665 . ?
O1 Eu1 O11A 141.85(12) . 6_455 ?
O1 Eu1 O5 132.09(12) . . ?
O2 Eu1 O11A 70.38(11) . 6_455 ?
O2 Eu1 O1 73.91(12) . . ?
O2 Eu1 O3 122.32(12) . . ?
O2 Eu1 O5 133.18(12) . . ?
O3 Eu1 O11A 76.49(11) . 6_455 ?
O3 Eu1 O1 136.18(12) . . ?
O3 Eu1 O5 69.70(11) . . ?
O4 Eu1 O11A 141.86(13) . 6_455 ?
O4 Eu1 O1 71.59(13) . . ?
O4 Eu1 O2 145.44(12) . . ?
O4 Eu1 O3 85.39(13) . . ?
O4 Eu1 O5 72.55(13) . . ?
O3A Eu2 O8A 73.01(12) . 6_455 ?
O3A Eu2 O3B 74.76(12) . . ?
O3A Eu2 O12B 111.71(12) . 6_465 ?
O3A Eu2 O6 74.81(12) . . ?
O3A Eu2 O7 142.23(12) . . ?
O3A Eu2 H7A 122.8 . . ?
O3A Eu2 O8 143.30(13) . . ?
O3A Eu2 O9 85.70(13) . . ?
O3A Eu2 H9A 78.8 . . ?
O8A Eu2 O6 135.69(12) 6_455 . ?
O8A Eu2 H7A 159.1 6_455 . ?
O8A Eu2 O8 74.45(12) 6_455 . ?
O8A Eu2 O9 79.39(12) 6_455 . ?
O8A Eu2 H9A 57.9 6_455 . ?
O3B Eu2 O8A 123.50(12) . 6_455 ?
O3B Eu2 O12B 72.53(12) . 6_465 ?
O3B Eu2 O6 74.71(13) . . ?
O3B Eu2 H7A 56.8 . . ?
O3B Eu2 O8 139.23(12) . . ?
O3B Eu2 O9 141.79(12) . . ?
O3B Eu2 H9A 150.8 . . ?
O12B Eu2 O8A 78.09(12) 6_465 6_455 ?
O12B Eu2 O6 143.09(13) 6_465 . ?
O12B Eu2 H7A 82.8 6_465 . ?
O12B Eu2 O8 77.20(12) 6_465 . ?
O12B Eu2 O9 145.67(12) 6_465 . ?
O12B Eu2 H9A 130.1 6_465 . ?
O6 Eu2 H7A 65.1 . . ?
O6 Eu2 H9A 86.6 . . ?
O7 Eu2 O8A 144.74(13) . 6_455 ?
O7 Eu2 O3B 78.06(12) . . ?
O7 Eu2 O12B 83.91(13) . 6_465 ?
O7 Eu2 O6 73.06(13) . . ?
O7 Eu2 H7A 21.8 . . ?
O7 Eu2 O8 72.10(12) . . ?
O7 Eu2 O9 100.38(13) . . ?
O7 Eu2 H9A 118.2 . . ?
H7A Eu2 H9A 134.0 . . ?
O8 Eu2 O6 120.27(12) . . ?
O8 Eu2 H7A 93.2 . . ?
O8 Eu2 O9 72.00(12) . . ?
O8 Eu2 H9A 69.8 . . ?
O9 Eu2 O6 68.54(12) . . ?
O9 Eu2 H7A 113.3 . . ?
O9 Eu2 H9A 21.5 . . ?
O2A Cr1 O1A 90.26(13) . . ?
O2A Cr1 O5A 90.53(13) . . ?
O2A Cr1 O6A 88.77(14) . . ?
O5A Cr1 O1A 87.29(13) . . ?
O5A Cr1 O6A 89.64(13) . . ?
O6A Cr1 O1A 176.77(14) . . ?
O9A Cr1 O1A 92.29(13) . . ?
O9A Cr1 O2A 88.58(14) . . ?
O9A Cr1 O5A 179.00(13) . . ?
O9A Cr1 O6A 90.77(13) . . ?
O10A Cr1 O1A 89.55(14) . . ?
O10A Cr1 O2A 179.26(15) . . ?
O10A Cr1 O5A 90.18(13) . . ?
O10A Cr1 O6A 91.45(14) . . ?
O10A Cr1 O9A 90.72(13) . . ?
O1B Cr2 O9B 91.91(14) . . ?
O2B Cr2 O1B 88.90(14) . . ?
O2B Cr2 O5B 177.79(15) . . ?
O2B Cr2 O9B 92.04(14) . . ?
O2B Cr2 O10B 90.34(15) . . ?
O5B Cr2 O1B 88.90(15) . . ?
O5B Cr2 O9B 87.81(14) . . ?
O5B Cr2 O10B 91.86(16) . . ?
O6B Cr2 O1B 90.74(15) . . ?
O6B Cr2 O2B 89.09(14) . . ?
O6B Cr2 O5B 91.16(14) . . ?
O6B Cr2 O9B 177.15(15) . . ?
O6B Cr2 O10B 88.14(15) . . ?
O10B Cr2 O1B 178.65(14) . . ?
O10B Cr2 O9B 89.23(14) . . ?
C1A O1A Cr1 131.2(3) . . ?
C3A O2A Cr1 132.8(3) . . ?
C1A O3A Eu2 149.3(3) . . ?
C8A O5A Cr1 126.6(3) . . ?
C6A O6A Cr1 128.2(3) . . ?
C8A O7A Eu1 145.0(3) . . ?
C6A O8A Eu2 145.6(3) . 6 ?
C11A O9A Cr1 132.4(3) . . ?
C13A O10A Cr1 132.3(3) . . ?
C11A O11A Eu1 134.6(3) . 6 ?
C1B O1B Cr2 126.7(3) . . ?
C3B O2B Cr2 128.9(3) . . ?
C1B O3B Eu2 140.9(3) . . ?
C6B O5B Cr2 131.5(3) . . ?
C8B O6B Cr2 131.4(3) . . ?
C11B O9B Cr2 131.8(3) . . ?
C13B O10B Cr2 133.3(3) . . ?
C11B O11B Eu1 168.9(3) . 8_665 ?
C13B O12B Eu2 142.3(3) . 6_565 ?
Eu1 O1 H1A 122.8 . . ?
Eu1 O1 H1B 116.6 . . ?
H1A O1 H1B 117.6 . . ?
Eu1 O2 H2A 130.5 . . ?
Eu1 O2 H2B 125.1 . . ?
H2A O2 H2B 102.9 . . ?
Eu1 O3 H3A 108.0 . . ?
Eu1 O3 H3B 131.5 . . ?
H3A O3 H3B 109.0 . . ?
Eu1 O4 H4A 139.7 . . ?
Eu1 O4 H4B 122.0 . . ?
H4A O4 H4B 91.7 . . ?
Eu1 O5 H5A 109.6 . . ?
Eu1 O5 H5B 120.2 . . ?
H5A O5 H5B 125.8 . . ?
Eu2 O6 H6A 109.6 . . ?
Eu2 O6 H6B 111.2 . . ?
H6A O6 H6B 121.6 . . ?
Eu2 O7 H7A 94.1 . . ?
Eu2 O7 H7B 121.2 . . ?
H7A O7 H7B 136.0 . . ?
Eu2 O8 H8A 109.6 . . ?
Eu2 O8 H8B 113.0 . . ?
H8A O8 H8B 127.7 . . ?
Eu2 O9 H9A 91.9 . . ?
Eu2 O9 H9B 109.8 . . ?
H9A O9 H9B 131.6 . . ?
O1A C1A C2A 121.1(4) . . ?
O3A C1A O1A 121.7(4) . . ?
O3A C1A C2A 117.2(4) . . ?
C1A C2A C4A 114.1(4) . . ?
C1A C2A C5A 113.4(4) . . ?
C3A C2A C1A 123.6(4) . . ?
C3A C2A C4A 115.2(4) . . ?
C3A C2A C5A 115.2(4) . . ?
C4A C2A C5A 57.4(3) . . ?
O2A C3A C2A 120.2(4) . . ?
O4A C3A O2A 121.5(4) . . ?
O4A C3A C2A 118.3(4) . . ?
C2A C4A H4AA 117.6 . . ?
C2A C4A H4AB 117.6 . . ?
H4AA C4A H4AB 114.7 . . ?
C5A C4A C2A 61.7(3) . . ?
C5A C4A H4AA 117.6 . . ?
C5A C4A H4AB 117.6 . . ?
C2A C5A H5AA 117.7 . . ?
C2A C5A H5AB 117.7 . . ?
C4A C5A C2A 60.9(3) . . ?
C4A C5A H5AA 117.7 . . ?
C4A C5A H5AB 117.7 . . ?
H5AA C5A H5AB 114.8 . . ?
O6A C6A C7A 121.1(4) . . ?
O8A C6A O6A 122.0(4) . . ?
O8A C6A C7A 116.9(4) . . ?
C6A C7A C9A 114.3(4) . . ?
C6A C7A C10A 116.4(4) . . ?
C8A C7A C6A 122.2(4) . . ?
C8A C7A C9A 113.6(4) . . ?
C8A C7A C10A 115.7(4) . . ?
C10A C7A C9A 57.4(4) . . ?
O5A C8A C7A 121.0(4) . . ?
O7A C8A O5A 121.1(4) . . ?
O7A C8A C7A 117.9(4) . . ?
C7A C9A H9AA 117.7 . . ?
C7A C9A H9AB 117.7 . . ?
H9AA C9A H9AB 114.8 . . ?
C10A C9A C7A 61.0(3) . . ?
C10A C9A H9AA 117.7 . . ?
C10A C9A H9AB 117.7 . . ?
C7A C10A H10A 117.6 . . ?
C7A C10A H10B 117.6 . . ?
C9A C10A C7A 61.6(3) . . ?
C9A C10A H10A 117.6 . . ?
C9A C10A H10B 117.6 . . ?
H10A C10A H10B 114.7 . . ?
O9A C11A C12A 120.8(4) . . ?
O11A C11A O9A 120.7(4) . . ?
O11A C11A C12A 118.4(4) . . ?
C11A C12A C13A 123.0(4) . . ?
C11A C12A C14A 114.0(4) . . ?
C11A C12A C15A 114.3(4) . . ?
C13A C12A C14A 115.5(4) . . ?
C13A C12A C15A 115.4(4) . . ?
C15A C12A C14A 56.9(3) . . ?
O10A C13A C12A 120.7(4) . . ?
O12A C13A O10A 120.8(4) . . ?
O12A C13A C12A 118.4(4) . . ?
C12A C14A H14A 117.6 . . ?
C12A C14A H14B 117.6 . . ?
H14A C14A H14B 114.7 . . ?
C15A C14A C12A 61.4(3) . . ?
C15A C14A H14A 117.6 . . ?
C15A C14A H14B 117.6 . . ?
C12A C15A H15A 117.6 . . ?
C12A C15A H15B 117.6 . . ?
C14A C15A C12A 61.7(3) . . ?
C14A C15A H15A 117.6 . . ?
C14A C15A H15B 117.6 . . ?
H15A C15A H15B 114.7 . . ?
O1B C1B C2B 121.1(4) . . ?
O3B C1B O1B 121.2(4) . . ?
O3B C1B C2B 117.7(4) . . ?
C1B C2B C3B 122.8(4) . . ?
C1B C2B C4B 114.1(4) . . ?
C1B C2B C5B 114.3(4) . . ?
C3B C2B C4B 115.4(4) . . ?
C3B C2B C5B 115.7(4) . . ?
C5B C2B C4B 57.1(3) . . ?
O2B C3B C2B 120.4(4) . . ?
O4B C3B O2B 121.4(5) . . ?
O4B C3B C2B 118.2(4) . . ?
C2B C4B H4BA 117.6 . . ?
C2B C4B H4BB 117.6 . . ?
H4BA C4B H4BB 114.8 . . ?
C5B C4B C2B 61.2(3) . . ?
C5B C4B H4BA 117.6 . . ?
C5B C4B H4BB 117.6 . . ?
C2B C5B H5BA 117.6 . . ?
C2B C5B H5BB 117.6 . . ?
C4B C5B C2B 61.7(3) . . ?
C4B C5B H5BA 117.6 . . ?
C4B C5B H5BB 117.6 . . ?
H5BA C5B H5BB 114.7 . . ?
O5B C6B C7B 119.7(4) . . ?
O7B C6B O5B 121.5(5) . . ?
O7B C6B C7B 118.8(4) . . ?
C6B C7B C9B 114.4(4) . . ?
C6B C7B C10B 113.4(4) . . ?
C8B C7B C6B 124.9(4) . . ?
C8B C7B C9B 113.1(4) . . ?
C8B C7B C10B 115.1(4) . . ?
C10B C7B C9B 56.9(3) . . ?
O6B C8B C7B 120.2(4) . . ?
O8B C8B O6B 120.0(5) . . ?
O8B C8B C7B 119.8(4) . . ?
C7B C9B H9BA 117.7 . . ?
C7B C9B H9BB 117.7 . . ?
H9BA C9B H9BB 114.8 . . ?
C10B C9B C7B 61.1(3) . . ?
C10B C9B H9BA 117.7 . . ?
C10B C9B H9BB 117.7 . . ?
C7B C10B H10C 117.6 . . ?
C7B C10B H10D 117.6 . . ?
C9B C10B C7B 61.9(3) . . ?
C9B C10B H10C 117.6 . . ?
C9B C10B H10D 117.6 . . ?
H10C C10B H10D 114.7 . . ?
O9B C11B C12B 121.3(4) . . ?
O11B C11B O9B 120.8(4) . . ?
O11B C11B C12B 117.9(4) . . ?
C11B C12B C13B 123.4(4) . . ?
C11B C12B C14B 115.0(4) . . ?
C11B C12B C15B 115.2(4) . . ?
C13B C12B C14B 113.4(4) . . ?
C13B C12B C15B 114.9(4) . . ?
C14B C12B C15B 56.7(3) . . ?
O10B C13B C12B 120.7(4) . . ?
O12B C13B O10B 121.5(4) . . ?
O12B C13B C12B 117.8(4) . . ?
C12B C14B H14C 117.6 . . ?
C12B C14B H14D 117.6 . . ?
H14C C14B H14D 114.7 . . ?
C15B C14B C12B 61.8(3) . . ?
C15B C14B H14C 117.6 . . ?
C15B C14B H14D 117.6 . . ?
C12B C15B H15C 117.6 . . ?
C12B C15B H15D 117.6 . . ?
C14B C15B C12B 61.5(3) . . ?
C14B C15B H15C 117.6 . . ?
C14B C15B H15D 117.6 . . ?
H15C C15B H15D 114.7 . . ?
H1SA O1S H1SA 95.4 . 8_665 ?
H1SA O1S H1SB 103.0 . . ?
H1SA O1S H1SB 154.1 . 8_665 ?
H1SA O1S H1SB 103.0 8_665 8_665 ?
H1SB O1S H1SA 154.1 . 8_665 ?
H1SB O1S H1SB 66.6 . 8_665 ?
H2SA O2S H2SB 104.6 . . ?
H3SA O3S H3SB 113.9 . . ?
H4SA O4S H4SB 128.5 . . ?
H5SA O5S H5SB 98.3 . . ?
H6SA O6S H6SB 101.7 . . ?
H7SA O7S H7SB 69.1 . . ?
H7'A O7' H7'B 134.4 . . ?
H8SA O8S H8SB 104.5 . . ?
H8'A O8' H8'B 104.5 . . ?
H9SA O9S H9SB 126.3 . . ?
H9'A O9' H9'B 137.7 . . ?

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
_geom_hbond_publ_flag
O1 H1B O2S 0.88 1.78 2.645(5) 167.4 8_665 yes
O3 H3B O6S 0.98 1.69 2.664(5) 179.9 8_665 yes
O4 H4B O4S 0.80 1.95 2.731(5) 166.6 8_665 yes
O7 H7B O3S 0.98 1.65 2.632(6) 179.1 . yes
O9 H9B O8' 0.98 1.76 2.680(17) 154.3 8_665 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O7A C8A O5A -30.3(8) . . . . ?
Eu1 O7A C8A C7A 151.9(4) . . . . ?
Eu1 O11A C11A O9A -48.3(7) 6 . . . ?
Eu1 O11A C11A C12A 133.0(4) 6 . . . ?
Eu1 O11B C11B O9B -52.2(19) 8_665 . . . ?
Eu1 O11B C11B C12B 128.4(15) 8_665 . . . ?
Eu2 O3A C1A O1A 11.3(9) . . . . ?
Eu2 O3A C1A C2A -167.5(4) . . . . ?
Eu2 O8A C6A O6A -16.1(9) 6 . . . ?
Eu2 O8A C6A C7A 165.5(4) 6 . . . ?
Eu2 O3B C1B O1B -15.7(8) . . . . ?
Eu2 O3B C1B C2B 163.4(3) . . . . ?
Eu2 O12B C13B O10B -13.3(8) 6_565 . . . ?
Eu2 O12B C13B C12B 166.3(3) 6_565 . . . ?
Cr1 O1A C1A O3A 169.5(3) . . . . ?
Cr1 O1A C1A C2A -11.8(6) . . . . ?
Cr1 O2A C3A O4A 177.9(3) . . . . ?
Cr1 O2A C3A C2A -3.0(7) . . . . ?
Cr1 O5A C8A O7A 157.3(3) . . . . ?
Cr1 O5A C8A C7A -25.0(6) . . . . ?
Cr1 O6A C6A O8A -169.1(3) . . . . ?
Cr1 O6A C6A C7A 9.2(6) . . . . ?
Cr1 O9A C11A O11A 179.9(3) . . . . ?
Cr1 O9A C11A C12A -1.4(7) . . . . ?
Cr1 O10A C13A O12A -177.0(3) . . . . ?
Cr1 O10A C13A C12A 2.9(7) . . . . ?
Cr2 O1B C1B O3B -155.9(3) . . . . ?
Cr2 O1B C1B C2B 25.0(6) . . . . ?
Cr2 O2B C3B O4B 161.5(4) . . . . ?
Cr2 O2B C3B C2B -18.1(6) . . . . ?
Cr2 O5B C6B O7B 177.5(4) . . . . ?
Cr2 O5B C6B C7B -3.7(7) . . . . ?
Cr2 O6B C8B O8B 168.0(4) . . . . ?
Cr2 O6B C8B C7B -13.0(7) . . . . ?
Cr2 O9B C11B O11B 174.0(3) . . . . ?
Cr2 O9B C11B C12B -6.6(6) . . . . ?
Cr2 O10B C13B O12B 178.9(3) . . . . ?
Cr2 O10B C13B C12B -0.6(7) . . . . ?
O1A C1A C2A C3A 8.5(7) . . . . ?
O1A C1A C2A C4A 157.6(4) . . . . ?
O1A C1A C2A C5A -139.2(4) . . . . ?
O3A C1A C2A C3A -172.8(4) . . . . ?
O3A C1A C2A C4A -23.7(6) . . . . ?
O3A C1A C2A C5A 39.6(6) . . . . ?
O6A C6A C7A C8A 14.3(7) . . . . ?
O6A C6A C7A C9A -129.2(5) . . . . ?
O6A C6A C7A C10A 166.6(4) . . . . ?
O8A C6A C7A C8A -167.3(4) . . . . ?
O8A C6A C7A C9A 49.2(6) . . . . ?
O8A C6A C7A C10A -14.9(6) . . . . ?
O9A C11A C12A C13A 2.2(7) . . . . ?
O9A C11A C12A C14A -146.0(4) . . . . ?
O9A C11A C12A C15A 151.0(4) . . . . ?
O11A C11A C12A C13A -179.1(4) . . . . ?
O11A C11A C12A C14A 32.6(6) . . . . ?
O11A C11A C12A C15A -30.3(6) . . . . ?
O1B C1B C2B C3B 1.8(7) . . . . ?
O1B C1B C2B C4B 149.7(4) . . . . ?
O1B C1B C2B C5B -147.2(5) . . . . ?
O3B C1B C2B C3B -177.3(4) . . . . ?
O3B C1B C2B C4B -29.5(6) . . . . ?
O3B C1B C2B C5B 33.7(6) . . . . ?
O5B C6B C7B C8B 4.0(8) . . . . ?
O5B C6B C7B C9B 151.3(5) . . . . ?
O5B C6B C7B C10B -145.8(5) . . . . ?
O7B C6B C7B C8B -177.2(5) . . . . ?
O7B C6B C7B C9B -29.8(7) . . . . ?
O7B C6B C7B C10B 33.0(7) . . . . ?
O9B C11B C12B C13B 3.6(7) . . . . ?
O9B C11B C12B C14B 150.1(4) . . . . ?
O9B C11B C12B C15B -146.6(4) . . . . ?
O11B C11B C12B C13B -177.0(4) . . . . ?
O11B C11B C12B C14B -30.4(6) . . . . ?
O11B C11B C12B C15B 32.8(6) . . . . ?
C1A C2A C3A O2A -1.2(7) . . . . ?
C1A C2A C3A O4A 178.0(4) . . . . ?
C1A C2A C4A C5A 103.3(4) . . . . ?
C1A C2A C5A C4A -104.6(4) . . . . ?
C3A C2A C4A C5A -104.9(5) . . . . ?
C3A C2A C5A C4A 105.0(5) . . . . ?
C4A C2A C3A O2A -150.0(4) . . . . ?
C4A C2A C3A O4A 29.2(6) . . . . ?
C5A C2A C3A O2A 145.9(4) . . . . ?
C5A C2A C3A O4A -34.9(6) . . . . ?
C6A C7A C8A O5A -6.1(7) . . . . ?
C6A C7A C8A O7A 171.7(4) . . . . ?
C6A C7A C9A C10A -106.9(5) . . . . ?
C6A C7A C10A C9A 103.2(5) . . . . ?
C8A C7A C9A C10A 106.4(5) . . . . ?
C8A C7A C10A C9A -102.7(5) . . . . ?
C9A C7A C8A O5A 137.7(5) . . . . ?
C9A C7A C8A O7A -44.6(6) . . . . ?
C10A C7A C8A O5A -158.6(5) . . . . ?
C10A C7A C8A O7A 19.2(6) . . . . ?
C11A C12A C13A O10A -2.9(7) . . . . ?
C11A C12A C13A O12A 176.9(4) . . . . ?
C11A C12A C14A C15A -104.3(4) . . . . ?
C11A C12A C15A C14A 103.8(4) . . . . ?
C13A C12A C14A C15A 104.9(4) . . . . ?
C13A C12A C15A C14A -105.0(4) . . . . ?
C14A C12A C13A O10A 144.9(5) . . . . ?
C14A C12A C13A O12A -35.2(6) . . . . ?
C15A C12A C13A O10A -151.4(4) . . . . ?
C15A C12A C13A O12A 28.5(6) . . . . ?
C1B C2B C3B O2B -5.7(7) . . . . ?
C1B C2B C3B O4B 174.7(5) . . . . ?
C1B C2B C4B C5B 104.4(5) . . . . ?
C1B C2B C5B C4B -103.9(5) . . . . ?
C3B C2B C4B C5B -105.3(5) . . . . ?
C3B C2B C5B C4B 104.8(5) . . . . ?
C4B C2B C3B O2B -153.2(4) . . . . ?
C4B C2B C3B O4B 27.2(7) . . . . ?
C5B C2B C3B O2B 142.9(5) . . . . ?
C5B C2B C3B O4B -36.7(7) . . . . ?
C6B C7B C8B O6B 4.2(8) . . . . ?
C6B C7B C8B O8B -176.9(5) . . . . ?
C6B C7B C9B C10B 102.9(5) . . . . ?
C6B C7B C10B C9B -104.8(5) . . . . ?
C8B C7B C9B C10B -105.8(5) . . . . ?
C8B C7B C10B C9B 102.2(5) . . . . ?
C9B C7B C8B O6B -143.5(5) . . . . ?
C9B C7B C8B O8B 35.4(7) . . . . ?
C10B C7B C8B O6B 153.6(5) . . . . ?
C10B C7B C8B O8B -27.5(7) . . . . ?
C11B C12B C13B O10B -0.1(7) . . . . ?
C11B C12B C13B O12B -179.6(4) . . . . ?
C11B C12B C14B C15B 104.8(4) . . . . ?
C11B C12B C15B C14B -104.5(5) . . . . ?
C13B C12B C14B C15B -105.3(5) . . . . ?
C13B C12B C15B C14B 102.7(4) . . . . ?
C14B C12B C13B O10B -147.1(4) . . . . ?
C14B C12B C13B O12B 33.3(6) . . . . ?
C15B C12B C13B O10B 150.3(4) . . . . ?
C15B C12B C13B O12B -29.3(6) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2161694'
loop_
_audit_author_name
_audit_author_address
'Julia Voronina'
;Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2021-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H42 Cr2 O33 Tb2, 17(H O0.5)'
_chemical_formula_sum            'C30 H59 Cr2 O41.50 Tb2'
_chemical_formula_weight         1505.61
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   16.2441(3)
_cell_length_b                   16.2441(3)
_cell_length_c                   38.4605(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10148.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    3.286
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0767 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.8771.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5992
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            84053
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.850
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                9384
_reflns_number_total             9976
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 3881 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9976
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      2.824
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+13.6214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0572
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H4A-H1S
 2.1 with sigma of 0.02
 H4SA-H4B
 2.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O4S) \\sim Ueq, Uanis(O4S') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O9') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O4S') = Uanis(O4S)
Uanis(O7S) = Uanis(O7')
Uanis(O6S) = Uanis(O8S)
Uanis(O8') = Uanis(O8S)
4. Others
 Sof(O7')=Sof(H7'A)=Sof(H7'B)=1-FVAR(1)
 Sof(O7S)=Sof(H7SA)=Sof(H7SB)=FVAR(1)
 Sof(O9')=Sof(H9'A)=Sof(H9'B)=1-FVAR(2)
 Sof(O9S)=Sof(H9SA)=Sof(H9SB)=FVAR(2)
 Sof(O8')=Sof(H8'A)=Sof(H8'B)=1-FVAR(3)
 Sof(O8S)=Sof(H8SA)=Sof(H8SB)=FVAR(3)
 Sof(O4S')=Sof(H4SC)=Sof(H4SD)=1-FVAR(4)
 Sof(O4S)=Sof(H4SA)=Sof(H4SB)=FVAR(4)
5.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B), O5(H5A,H5B), O6(H6A,H6B),
 O7(H7A,H7B), O8(H8A,H8B), O9(H9A,H9B), O1S(H1S), O2S(H2SA,H2SB), O3S(H3SA,
 H3SB), O4S(H4SA,H4SB), O5S(H5SA,H5SB), O4S'(H4SC,H4SD), O6S(H6SA,H6SB),
 O7S(H7SA,H7SB), O8S(H8SA,H8SB), O7'(H7'A,H7'B), O8'(H8'A,H8'B), O9S(H9SA,H9SB),
  O9'(H9'A,H9'B)
5.b Secondary CH2 refined with riding coordinates:
 C4A(H4AA,H4AB), C5A(H5AA,H5AB), C9A(H9AA,H9AB), C10A(H10A,H10B), C14A(H14A,
 H14B), C15A(H15A,H15B), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C9B(H9BA,H9BB),
 C10B(H10C,H10D), C14B(H14C,H14D), C15B(H15C,H15D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb -0.43169(2) -0.16582(2) -0.22133(2) 0.01272(7) Uani 1 1 d . . . . .
Tb2 Tb -0.43018(2) -0.50952(2) -0.12824(2) 0.01224(7) Uani 1 1 d . . . . .
Cr1 Cr -0.67220(6) -0.24085(6) -0.11898(2) 0.01118(19) Uani 1 1 d . . . . .
Cr2 Cr -0.71230(6) -0.71587(6) -0.13731(2) 0.0132(2) Uani 1 1 d . . . . .
O1A O -0.5894(2) -0.3291(3) -0.11519(10) 0.0145(8) Uani 1 1 d . . . . .
O2A O -0.6320(3) -0.1920(3) -0.07596(11) 0.0176(10) Uani 1 1 d . . . . .
O3A O -0.4748(3) -0.3909(3) -0.09931(12) 0.0204(10) Uani 1 1 d . . . . .
O4A O -0.5627(3) -0.1734(3) -0.02749(12) 0.0264(10) Uani 1 1 d . . . . .
O5A O -0.5911(2) -0.1788(3) -0.14557(10) 0.0136(9) Uani 1 1 d . . . . .
O6A O -0.7492(2) -0.1488(3) -0.12357(10) 0.0163(9) Uani 1 1 d . . . . .
O7A O -0.5509(3) -0.1160(3) -0.19342(11) 0.0202(10) Uani 1 1 d . . . . .
O8A O -0.8131(3) -0.0466(3) -0.15042(11) 0.0195(10) Uani 1 1 d . . . . .
O9A O -0.7524(2) -0.3019(3) -0.09177(10) 0.0149(9) Uani 1 1 d . . . . .
O10A O -0.7129(3) -0.2908(3) -0.16133(10) 0.0166(9) Uani 1 1 d . . . . .
O11A O -0.8551(3) -0.3844(3) -0.07760(11) 0.0231(11) Uani 1 1 d . . . . .
O12A O -0.7862(3) -0.3657(3) -0.19712(11) 0.0228(11) Uani 1 1 d . . . . .
O1B O -0.6314(3) -0.6261(3) -0.13138(11) 0.0182(9) Uani 1 1 d . . . . .
O2B O -0.7868(3) -0.6573(3) -0.10632(11) 0.0178(9) Uani 1 1 d . . . . .
O3B O -0.5509(3) -0.5491(3) -0.09872(11) 0.0205(10) Uani 1 1 d . . . . .
O4B O -0.8207(3) -0.5939(3) -0.05777(14) 0.0363(13) Uani 1 1 d . . . . .
O5B O -0.6349(3) -0.7710(3) -0.16814(11) 0.0219(10) Uani 1 1 d . . . . .
O6B O -0.6670(3) -0.7725(3) -0.09737(10) 0.0191(10) Uani 1 1 d . . . . .
O7B O -0.5340(4) -0.8510(3) -0.18556(13) 0.0413(15) Uani 1 1 d . . . . .
O8B O -0.6087(3) -0.8705(3) -0.06726(12) 0.0315(12) Uani 1 1 d . . . . .
O9B O -0.7600(3) -0.6633(3) -0.17894(10) 0.0172(9) Uani 1 1 d . . . . .
O10B O -0.7923(3) -0.8055(3) -0.14181(11) 0.0189(10) Uani 1 1 d . . . . .
O11B O -0.8322(3) -0.6458(3) -0.22695(11) 0.0220(10) Uani 1 1 d . . . . .
O12B O -0.8935(3) -0.8835(3) -0.16095(12) 0.0195(10) Uani 1 1 d . . . . .
O1 O -0.5234(3) -0.1214(3) -0.26626(11) 0.0232(11) Uani 1 1 d . . . . .
H1A H -0.5566 -0.1600 -0.2801 0.028 Uiso 1 1 d R U . . .
H1B H -0.5150 -0.0719 -0.2749 0.028 Uiso 1 1 d R U . . .
O2 O -0.4086(3) -0.0227(3) -0.22783(11) 0.0191(10) Uani 1 1 d . . . . .
H2A H -0.4369 0.0178 -0.2426 0.023 Uiso 1 1 d R U . . .
H2B H -0.3811 0.0075 -0.2138 0.023 Uiso 1 1 d R U . . .
O3 O -0.3208(3) -0.2611(3) -0.21620(11) 0.0233(10) Uani 1 1 d . . . . .
H3A H -0.3403 -0.3081 -0.2025 0.028 Uiso 1 1 d R U . . .
H3B H -0.2805 -0.2805 -0.2333 0.028 Uiso 1 1 d R U . . .
O4 O -0.5100(3) -0.2844(3) -0.23945(13) 0.0327(12) Uani 1 1 d . . . . .
H4A H -0.5627 -0.3052 -0.2395 0.039 Uiso 1 1 d DR U . . .
H4B H -0.4752 -0.2964 -0.2617 0.039 Uiso 1 1 d DR U . . .
O5 O -0.4531(3) -0.2553(3) -0.17091(13) 0.0360(14) Uani 1 1 d . . . . .
H5A H -0.4953 -0.2403 -0.1600 0.043 Uiso 1 1 d R U . . .
H5B H -0.4317 -0.3036 -0.1703 0.043 Uiso 1 1 d R U . . .
O6 O -0.5447(3) -0.4559(3) -0.16360(12) 0.0268(11) Uani 1 1 d . . . . .
H6A H -0.5652 -0.4943 -0.1755 0.032 Uiso 1 1 d R U . . .
H6B H -0.5751 -0.4230 -0.1516 0.032 Uiso 1 1 d R U . . .
O7 O -0.4775(3) -0.6191(3) -0.16291(12) 0.0255(11) Uani 1 1 d . . . . .
H7A H -0.5315 -0.6219 -0.1517 0.031 Uiso 1 1 d R U . . .
H7B H -0.4388 -0.6588 -0.1731 0.031 Uiso 1 1 d R U . . .
O8 O -0.3120(3) -0.5709(3) -0.15632(11) 0.0236(10) Uani 1 1 d . . . . .
H8A H -0.2834 -0.5338 -0.1656 0.028 Uiso 1 1 d R U . . .
H8B H -0.2955 -0.6135 -0.1465 0.028 Uiso 1 1 d R U . . .
O9 O -0.3813(3) -0.4136(3) -0.17216(12) 0.0257(11) Uani 1 1 d . . . . .
H9A H -0.3376 -0.3928 -0.1570 0.031 Uiso 1 1 d R U . . .
H9B H -0.3793 -0.4417 -0.1947 0.031 Uiso 1 1 d R U . . .
C1A C -0.5292(4) -0.3384(4) -0.09410(16) 0.0149(13) Uani 1 1 d . . . . .
C2A C -0.5213(4) -0.2865(4) -0.06197(15) 0.0150(13) Uani 1 1 d . . . . .
C3A C -0.5756(4) -0.2133(4) -0.05439(15) 0.0152(12) Uani 1 1 d . . . . .
C4A C -0.4338(4) -0.2808(4) -0.04748(16) 0.0209(14) Uani 1 1 d . . . . .
H4AA H -0.3892 -0.3074 -0.0610 0.025 Uiso 1 1 calc R U . . .
H4AB H -0.4178 -0.2292 -0.0356 0.025 Uiso 1 1 calc R U . . .
C5A C -0.4932(4) -0.3350(4) -0.02960(17) 0.0250(15) Uani 1 1 d . . . . .
H5AA H -0.5144 -0.3170 -0.0067 0.030 Uiso 1 1 calc R U . . .
H5AB H -0.4857 -0.3952 -0.0320 0.030 Uiso 1 1 calc R U . . .
C6A C -0.7539(4) -0.0953(4) -0.14793(15) 0.0139(13) Uani 1 1 d . . . . .
C7A C -0.6878(4) -0.0895(4) -0.17524(15) 0.0140(13) Uani 1 1 d . . . . .
C8A C -0.6055(4) -0.1309(4) -0.17125(15) 0.0146(13) Uani 1 1 d . . . . .
C9A C -0.7202(5) -0.0900(5) -0.21276(17) 0.0333(19) Uani 1 1 d . . . . .
H9AA H -0.6863 -0.1178 -0.2306 0.040 Uiso 1 1 calc R U . . .
H9AB H -0.7804 -0.0950 -0.2162 0.040 Uiso 1 1 calc R U . . .
C10A C -0.6887(5) -0.0126(5) -0.19797(19) 0.0334(19) Uani 1 1 d . . . . .
H10A H -0.7293 0.0308 -0.1923 0.040 Uiso 1 1 calc R U . . .
H10B H -0.6352 0.0080 -0.2067 0.040 Uiso 1 1 calc R U . . .
C11A C -0.8089(4) -0.3532(4) -0.10025(15) 0.0158(13) Uani 1 1 d . . . . .
C12A C -0.8206(4) -0.3779(4) -0.13746(15) 0.0146(13) Uani 1 1 d . . . . .
C13A C -0.7696(4) -0.3429(4) -0.16703(15) 0.0154(13) Uani 1 1 d . . . . .
C14A C -0.8484(4) -0.4686(4) -0.14230(18) 0.0221(15) Uani 1 1 d . . . . .
H14A H -0.8298 -0.4978 -0.1635 0.027 Uiso 1 1 calc R U . . .
H14B H -0.8526 -0.5035 -0.1213 0.027 Uiso 1 1 calc R U . . .
C15A C -0.9092(4) -0.4022(4) -0.14657(17) 0.0194(14) Uani 1 1 d . . . . .
H15A H -0.9515 -0.3959 -0.1282 0.023 Uiso 1 1 calc R U . . .
H15B H -0.9287 -0.3903 -0.1704 0.023 Uiso 1 1 calc R U . . .
C1B C -0.6183(4) -0.5848(4) -0.10371(15) 0.0140(13) Uani 1 1 d . . . . .
C2B C -0.6838(4) -0.5745(4) -0.07667(15) 0.0162(13) Uani 1 1 d . . . . .
C3B C -0.7688(4) -0.6099(4) -0.08039(17) 0.0198(14) Uani 1 1 d . . . . .
C4B C -0.6794(4) -0.4929(4) -0.05623(17) 0.0239(15) Uani 1 1 d . . . . .
H4BA H -0.6371 -0.4524 -0.0633 0.029 Uiso 1 1 calc R U . . .
H4BB H -0.7319 -0.4686 -0.0481 0.029 Uiso 1 1 calc R U . . .
C5B C -0.6511(4) -0.5695(5) -0.03937(16) 0.0279(16) Uani 1 1 d . . . . .
H5BA H -0.6859 -0.5927 -0.0206 0.033 Uiso 1 1 calc R U . . .
H5BB H -0.5912 -0.5765 -0.0358 0.033 Uiso 1 1 calc R U . . .
C6B C -0.5792(4) -0.8256(4) -0.16224(16) 0.0197(14) Uani 1 1 d . . . . .
C7B C -0.5700(4) -0.8615(4) -0.12652(16) 0.0198(13) Uani 1 1 d . . . . .
C8B C -0.6183(4) -0.8342(4) -0.09523(16) 0.0189(14) Uani 1 1 d . . . . .
C9B C -0.4815(4) -0.8899(4) -0.11686(18) 0.0291(16) Uani 1 1 d . . . . .
H9BA H -0.4369 -0.8786 -0.1338 0.035 Uiso 1 1 calc R U . . .
H9BB H -0.4648 -0.8862 -0.0921 0.035 Uiso 1 1 calc R U . . .
C10B C -0.5435(5) -0.9522(4) -0.1263(2) 0.0318(17) Uani 1 1 d . . . . .
H10C H -0.5652 -0.9877 -0.1075 0.038 Uiso 1 1 calc R U . . .
H10D H -0.5373 -0.9801 -0.1491 0.038 Uiso 1 1 calc R U . . .
C11B C -0.8157(4) -0.6871(4) -0.20006(16) 0.0159(13) Uani 1 1 d . . . . .
C12B C -0.8645(4) -0.7645(4) -0.19392(15) 0.0151(13) Uani 1 1 d . . . . .
C13B C -0.8495(4) -0.8208(4) -0.16373(16) 0.0152(13) Uani 1 1 d . . . . .
C14B C -0.8939(4) -0.8094(4) -0.22676(17) 0.0273(16) Uani 1 1 d . . . . .
H14C H -0.8766 -0.7868 -0.2495 0.033 Uiso 1 1 calc R U . . .
H14D H -0.8973 -0.8702 -0.2259 0.033 Uiso 1 1 calc R U . . .
C15B C -0.9547(4) -0.7623(5) -0.20661(18) 0.0271(17) Uani 1 1 d . . . . .
H15C H -0.9960 -0.7937 -0.1931 0.033 Uiso 1 1 calc R U . . .
H15D H -0.9753 -0.7102 -0.2168 0.033 Uiso 1 1 calc R U . . .
O1S O -0.6719(3) -0.3281(3) -0.2500 0.0302(16) Uani 1 2 d S T P . .
H1S H -0.6943 -0.3214 -0.2314 0.036 Uiso 1 1 d DR U . . .
O2S O -1.0366(3) -0.5008(3) -0.21788(13) 0.0361(13) Uani 1 1 d . . . . .
H2SA H -1.0684 -0.5312 -0.2003 0.043 Uiso 1 1 d R U . . .
H2SB H -1.0668 -0.4488 -0.2210 0.043 Uiso 1 1 d R U . . .
O3S O -0.3775(4) -0.7300(4) -0.19001(16) 0.0574(19) Uani 1 1 d . . . . .
H3SA H -0.3498 -0.7614 -0.1728 0.069 Uiso 1 1 d R U . . .
H3SB H -0.3628 -0.7449 -0.2139 0.069 Uiso 1 1 d R U . . .
O4S O -0.6344(3) -0.5537(3) -0.20768(13) 0.0256(13) Uani 0.867(6) 1 d . U P A 1
H4SA H -0.5975 -0.5706 -0.2194 0.031 Uiso 0.867(6) 1 d DR U P A 1
H4SB H -0.6580 -0.5764 -0.1921 0.031 Uiso 0.867(6) 1 d R U P A 1
O5S O -0.2146(4) -0.4563(4) -0.18707(15) 0.058(2) Uani 1 1 d . . . B 1
H5SA H -0.1656 -0.4234 -0.1816 0.069 Uiso 1 1 d R U . B 1
H5SB H -0.1958 -0.4798 -0.2083 0.069 Uiso 1 1 d R U . B 1
O4S' O -0.3789(11) -0.6211(11) -0.2500 0.0256(13) Uani 0.266(11) 2 d S TU P A 2
H4SC H -0.3345 -0.5821 -0.2452 0.031 Uiso 0.133(6) 1 d R U P A 2
H4SD H -0.3511 -0.6747 -0.2511 0.031 Uiso 0.133(6) 1 d R U P A 2
O6S O -0.6827(4) -0.7891(4) -0.23785(14) 0.0518(15) Uani 1 1 d . . . . .
H6SA H -0.6685 -0.7873 -0.2130 0.062 Uiso 1 1 d R U . . .
H6SB H -0.6768 -0.8481 -0.2430 0.062 Uiso 1 1 d R U . . .
O7S O -0.4875(5) -0.7760(6) -0.24729(17) 0.081(3) Uani 0.903(10) 1 d . . P C 1
H7SA H -0.4982 -0.8147 -0.2283 0.097 Uiso 0.903(10) 1 d R U P C 1
H7SB H -0.5467 -0.7851 -0.2443 0.097 Uiso 0.903(10) 1 d R U P C 1
O8S O -0.5275(8) -0.6037(9) -0.2558(3) 0.0518(15) Uani 0.584(14) 1 d . . P D 1
H8SA H -0.4993 -0.6466 -0.2494 0.062 Uiso 0.584(14) 1 d R U P D 1
H8SB H -0.4989 -0.5620 -0.2484 0.062 Uiso 0.584(14) 1 d R U P D 1
O7' O -0.493(4) -0.901(6) -0.2505(16) 0.081(3) Uani 0.097(10) 1 d . . P C 2
H7'A H -0.4589 -0.8786 -0.2327 0.097 Uiso 0.097(10) 1 d R U P C 2
H7'B H -0.4969 -0.9533 -0.2614 0.097 Uiso 0.097(10) 1 d R U P C 2
O8' O -0.5485(11) -0.6455(11) -0.2613(4) 0.0518(15) Uani 0.416(14) 1 d . . P D
2
H8'A H -0.5523 -0.6830 -0.2452 0.062 Uiso 0.416(14) 1 d R U P D 2
H8'B H -0.5084 -0.6622 -0.2745 0.062 Uiso 0.416(14) 1 d R U P D 2
O9S O -0.6860(9) -0.8011(10) -0.0099(3) 0.066(5) Uani 0.61(2) 1 d . . P E 1
H9SA H -0.6533 -0.8314 -0.0272 0.079 Uiso 0.61(2) 1 d R U P E 1
H9SB H -0.7116 -0.8236 0.0102 0.079 Uiso 0.61(2) 1 d R U P E 1
O9' O -0.7348(15) -0.8323(11) -0.0203(5) 0.049(7) Uani 0.39(2) 1 d . U P E 2
H9'A H -0.7040 -0.8600 -0.0390 0.059 Uiso 0.39(2) 1 d R U P E 2
H9'B H -0.7446 -0.7756 -0.0124 0.059 Uiso 0.39(2) 1 d R U P E 2


_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 O7A 2.358(4) . ?
Tb1 O11A 2.399(4) 5_544 ?
Tb1 O11B 2.354(4) 8_444 ?
Tb1 O1 2.393(4) . ?
Tb1 O2 2.368(4) . ?
Tb1 O3 2.383(4) . ?
Tb1 O4 2.412(5) . ?
Tb1 O5 2.449(5) . ?
Tb2 O3A 2.340(4) . ?
Tb2 O8A 2.380(4) 5_544 ?
Tb2 O3B 2.356(4) . ?
Tb2 O12B 2.376(4) 5_534 ?
Tb2 O6 2.464(4) . ?
Tb2 O7 2.353(4) . ?
Tb2 O8 2.418(4) . ?
Tb2 O9 2.431(4) . ?
Cr1 O1A 1.971(4) . ?
Cr1 O2A 1.948(4) . ?
Cr1 O5A 1.948(4) . ?
Cr1 O6A 1.957(4) . ?
Cr1 O9A 1.944(4) . ?
Cr1 O10A 1.936(4) . ?
Cr2 O1B 1.976(4) . ?
Cr2 O2B 1.947(4) . ?
Cr2 O5B 1.946(4) . ?
Cr2 O6B 1.936(4) . ?
Cr2 O9B 1.973(4) . ?
Cr2 O10B 1.960(4) . ?
O1A C1A 1.279(7) . ?
O2A C3A 1.283(7) . ?
O3A C1A 1.245(7) . ?
O4A C3A 1.238(7) . ?
O5A C8A 1.279(7) . ?
O6A C6A 1.281(7) . ?
O7A C8A 1.254(7) . ?
O8A Tb2 2.380(4) 5_444 ?
O8A C6A 1.249(7) . ?
O9A C11A 1.281(7) . ?
O10A C13A 1.270(7) . ?
O11A Tb1 2.399(4) 5_444 ?
O11A C11A 1.257(7) . ?
O12A C13A 1.244(7) . ?
O1B C1B 1.276(7) . ?
O2B C3B 1.293(8) . ?
O3B C1B 1.254(7) . ?
O4B C3B 1.239(8) . ?
O5B C6B 1.289(8) . ?
O6B C8B 1.280(8) . ?
O7B C6B 1.230(8) . ?
O8B C8B 1.236(8) . ?
O9B C11B 1.277(7) . ?
O10B C13B 1.278(7) . ?
O11B Tb1 2.354(4) 8_444 ?
O11B C11B 1.262(7) . ?
O12B Tb2 2.376(4) 5_434 ?
O12B C13B 1.250(7) . ?
O1 H1A 0.9831 . ?
O1 H1B 0.8800 . ?
O2 H2A 0.9835 . ?
O2 H2B 0.8545 . ?
O3 H3A 0.9802 . ?
O3 H3B 0.9794 . ?
O4 H4A 0.9199 . ?
O4 H4B 1.0423 . ?
O5 H5A 0.8404 . ?
O5 H5B 0.8587 . ?
O6 H6A 0.8409 . ?
O6 H6B 0.8601 . ?
O7 H7A 0.9799 . ?
O7 H7B 0.9810 . ?
O8 H8A 0.8399 . ?
O8 H8B 0.8339 . ?
O9 H9A 0.9805 . ?
O9 H9B 0.9808 . ?
C1A C2A 1.501(8) . ?
C2A C3A 1.510(8) . ?
C2A C4A 1.529(9) . ?
C2A C5A 1.542(8) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.476(9) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.505(8) . ?
C7A C8A 1.504(8) . ?
C7A C9A 1.536(8) . ?
C7A C10A 1.524(9) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.472(11) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.498(8) . ?
C12A C13A 1.517(8) . ?
C12A C14A 1.553(8) . ?
C12A C15A 1.533(8) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.471(9) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C1B C2B 1.497(8) . ?
C2B C3B 1.503(9) . ?
C2B C4B 1.542(9) . ?
C2B C5B 1.532(8) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.476(10) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.500(8) . ?
C7B C8B 1.504(9) . ?
C7B C9B 1.555(9) . ?
C7B C10B 1.535(9) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.475(10) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.504(9) . ?
C12B C13B 1.498(8) . ?
C12B C14B 1.535(8) . ?
C12B C15B 1.545(8) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.470(10) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
O1S H1S 0.8098 . ?
O2S H2SA 0.9825 . ?
O2S H2SB 0.9830 . ?
O2S O7' 1.59(8) 8_344 ?
O3S H3SA 0.9511 . ?
O3S H3SB 0.9798 . ?
O4S H4SA 0.7996 . ?
O4S H4SB 0.8000 . ?
O5S H5SA 0.9823 . ?
O5S H5SB 0.9499 . ?
O4S' H4SC 0.9788 . ?
O4S' H4SD 0.9818 . ?
O6S H6SA 0.9832 . ?
O6S H6SB 0.9836 . ?
O7S H7SA 0.9801 . ?
O7S H7SB 0.9802 . ?
O8S H8SA 0.8705 . ?
O8S H8SB 0.8703 . ?
O7' O2S 1.59(8) 8_434 ?
O7' H7'A 0.9500 . ?
O7' H7'B 0.9499 . ?
O8' H8'A 0.8710 . ?
O8' H8'B 0.8693 . ?
O9S H9SA 0.9837 . ?
O9S H9SB 0.9505 . ?
O9' H9'A 0.9822 . ?
O9' H9'B 0.9827 . ?

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
O7A Tb1 O11A 87.25(16) . 5_544 ?
O7A Tb1 O1 73.37(16) . . ?
O7A Tb1 O2 80.88(15) . . ?
O7A Tb1 O3 143.72(15) . . ?
O7A Tb1 O4 88.41(16) . . ?
O7A Tb1 O5 74.12(15) . . ?
O11A Tb1 O4 140.53(17) 5_544 . ?
O11A Tb1 O5 69.78(17) 5_544 . ?
O11B Tb1 O7A 145.95(15) 8_444 . ?
O11B Tb1 O11A 112.99(16) 8_444 5_544 ?
O11B Tb1 O1 74.13(16) 8_444 . ?
O11B Tb1 O2 80.77(15) 8_444 . ?
O11B Tb1 O3 69.95(15) 8_444 . ?
O11B Tb1 O4 91.53(16) 8_444 . ?
O11B Tb1 O5 137.48(16) 8_444 . ?
O1 Tb1 O11A 141.89(15) . 5_544 ?
O1 Tb1 O4 72.77(16) . . ?
O1 Tb1 O5 131.49(17) . . ?
O2 Tb1 O11A 70.53(15) . 5_544 ?
O2 Tb1 O1 74.13(15) . . ?
O2 Tb1 O3 121.78(16) . . ?
O2 Tb1 O4 146.87(16) . . ?
O2 Tb1 O5 133.56(16) . . ?
O3 Tb1 O11A 76.36(15) . 5_544 ?
O3 Tb1 O1 136.56(15) . . ?
O3 Tb1 O4 84.47(16) . . ?
O3 Tb1 O5 69.88(16) . . ?
O4 Tb1 O5 71.30(18) . . ?
O3A Tb2 O8A 73.27(15) . 5_544 ?
O3A Tb2 O3B 74.77(15) . . ?
O3A Tb2 O12B 112.22(15) . 5_534 ?
O3A Tb2 O6 74.77(15) . . ?
O3A Tb2 O7 142.30(16) . . ?
O3A Tb2 O8 142.93(16) . . ?
O3A Tb2 O9 84.49(16) . . ?
O8A Tb2 O6 136.37(15) 5_544 . ?
O8A Tb2 O8 74.35(16) 5_544 . ?
O8A Tb2 O9 79.37(15) 5_544 . ?
O3B Tb2 O8A 123.14(15) . 5_544 ?
O3B Tb2 O12B 72.76(15) . 5_534 ?
O3B Tb2 O6 74.55(16) . . ?
O3B Tb2 O8 139.83(15) . . ?
O3B Tb2 O9 141.39(16) . . ?
O12B Tb2 O8A 77.64(15) 5_534 5_544 ?
O12B Tb2 O6 142.94(16) 5_534 . ?
O12B Tb2 O8 77.46(15) 5_534 . ?
O12B Tb2 O9 145.85(15) 5_534 . ?
O7 Tb2 O8A 144.40(16) . 5_544 ?
O7 Tb2 O3B 78.17(15) . . ?
O7 Tb2 O12B 83.56(17) . 5_534 ?
O7 Tb2 O6 73.04(16) . . ?
O7 Tb2 O8 72.20(16) . . ?
O7 Tb2 O9 101.40(17) . . ?
O8 Tb2 O6 119.92(16) . . ?
O8 Tb2 O9 72.21(15) . . ?
O9 Tb2 O6 68.68(16) . . ?
O2A Cr1 O1A 90.25(17) . . ?
O2A Cr1 O5A 90.49(18) . . ?
O2A Cr1 O6A 88.86(18) . . ?
O5A Cr1 O1A 87.35(17) . . ?
O5A Cr1 O6A 89.39(17) . . ?
O6A Cr1 O1A 176.62(18) . . ?
O9A Cr1 O1A 92.66(17) . . ?
O9A Cr1 O2A 88.60(18) . . ?
O9A Cr1 O5A 179.09(17) . . ?
O9A Cr1 O6A 90.58(17) . . ?
O10A Cr1 O1A 89.44(18) . . ?
O10A Cr1 O2A 179.08(19) . . ?
O10A Cr1 O5A 90.36(17) . . ?
O10A Cr1 O6A 91.51(19) . . ?
O10A Cr1 O9A 90.56(17) . . ?
O2B Cr2 O1B 89.00(18) . . ?
O2B Cr2 O9B 92.36(18) . . ?
O2B Cr2 O10B 90.29(19) . . ?
O5B Cr2 O1B 88.8(2) . . ?
O5B Cr2 O2B 177.8(2) . . ?
O5B Cr2 O9B 87.58(18) . . ?
O5B Cr2 O10B 91.9(2) . . ?
O6B Cr2 O1B 90.36(19) . . ?
O6B Cr2 O2B 89.01(18) . . ?
O6B Cr2 O5B 91.14(18) . . ?
O6B Cr2 O9B 177.27(19) . . ?
O6B Cr2 O10B 88.21(18) . . ?
O9B Cr2 O1B 92.03(18) . . ?
O10B Cr2 O1B 178.41(18) . . ?
O10B Cr2 O9B 89.42(18) . . ?
C1A O1A Cr1 130.8(4) . . ?
C3A O2A Cr1 132.8(4) . . ?
C1A O3A Tb2 149.4(4) . . ?
C8A O5A Cr1 126.6(4) . . ?
C6A O6A Cr1 128.5(4) . . ?
C8A O7A Tb1 145.5(4) . . ?
C6A O8A Tb2 145.3(4) . 5_444 ?
C11A O9A Cr1 132.4(4) . . ?
C13A O10A Cr1 132.2(4) . . ?
C11A O11A Tb1 135.8(4) . 5_444 ?
C1B O1B Cr2 126.5(4) . . ?
C3B O2B Cr2 128.5(4) . . ?
C1B O3B Tb2 141.2(4) . . ?
C6B O5B Cr2 131.6(4) . . ?
C8B O6B Cr2 131.2(4) . . ?
C11B O9B Cr2 131.6(4) . . ?
C13B O10B Cr2 133.1(4) . . ?
C11B O11B Tb1 168.5(4) . 8_444 ?
C13B O12B Tb2 142.6(4) . 5_434 ?
Tb1 O1 H1A 122.7 . . ?
Tb1 O1 H1B 116.8 . . ?
H1A O1 H1B 117.5 . . ?
Tb1 O2 H2A 130.1 . . ?
Tb1 O2 H2B 125.5 . . ?
H2A O2 H2B 102.9 . . ?
Tb1 O3 H3A 107.9 . . ?
Tb1 O3 H3B 131.2 . . ?
H3A O3 H3B 109.0 . . ?
Tb1 O4 H4A 141.6 . . ?
Tb1 O4 H4B 95.7 . . ?
H4A O4 H4B 115.9 . . ?
Tb1 O5 H5A 109.8 . . ?
Tb1 O5 H5B 120.4 . . ?
H5A O5 H5B 125.7 . . ?
Tb2 O6 H6A 109.6 . . ?
Tb2 O6 H6B 110.9 . . ?
H6A O6 H6B 121.6 . . ?
Tb2 O7 H7A 94.4 . . ?
Tb2 O7 H7B 121.0 . . ?
H7A O7 H7B 136.0 . . ?
Tb2 O8 H8A 109.4 . . ?
Tb2 O8 H8B 113.2 . . ?
H8A O8 H8B 127.7 . . ?
Tb2 O9 H9A 92.5 . . ?
Tb2 O9 H9B 109.2 . . ?
H9A O9 H9B 131.6 . . ?
O1A C1A C2A 121.5(5) . . ?
O3A C1A O1A 121.4(6) . . ?
O3A C1A C2A 117.1(5) . . ?
C1A C2A C3A 123.4(5) . . ?
C1A C2A C4A 114.5(5) . . ?
C1A C2A C5A 113.8(5) . . ?
C3A C2A C4A 115.1(5) . . ?
C3A C2A C5A 114.8(5) . . ?
C4A C2A C5A 57.5(4) . . ?
O2A C3A C2A 120.3(5) . . ?
O4A C3A O2A 121.3(6) . . ?
O4A C3A C2A 118.4(5) . . ?
C2A C4A H4AA 117.6 . . ?
C2A C4A H4AB 117.6 . . ?
H4AA C4A H4AB 114.7 . . ?
C5A C4A C2A 61.7(4) . . ?
C5A C4A H4AA 117.6 . . ?
C5A C4A H4AB 117.6 . . ?
C2A C5A H5AA 117.7 . . ?
C2A C5A H5AB 117.7 . . ?
C4A C5A C2A 60.8(4) . . ?
C4A C5A H5AA 117.7 . . ?
C4A C5A H5AB 117.7 . . ?
H5AA C5A H5AB 114.8 . . ?
O6A C6A C7A 120.7(5) . . ?
O8A C6A O6A 122.2(6) . . ?
O8A C6A C7A 117.2(5) . . ?
C6A C7A C9A 114.3(5) . . ?
C6A C7A C10A 116.4(5) . . ?
C8A C7A C6A 122.3(5) . . ?
C8A C7A C9A 113.4(5) . . ?
C8A C7A C10A 115.7(5) . . ?
C10A C7A C9A 57.5(5) . . ?
O5A C8A C7A 120.9(5) . . ?
O7A C8A O5A 120.9(5) . . ?
O7A C8A C7A 118.2(5) . . ?
C7A C9A H9AA 117.7 . . ?
C7A C9A H9AB 117.7 . . ?
H9AA C9A H9AB 114.8 . . ?
C10A C9A C7A 60.9(4) . . ?
C10A C9A H9AA 117.7 . . ?
C10A C9A H9AB 117.7 . . ?
C7A C10A H10A 117.6 . . ?
C7A C10A H10B 117.6 . . ?
C9A C10A C7A 61.7(5) . . ?
C9A C10A H10A 117.6 . . ?
C9A C10A H10B 117.6 . . ?
H10A C10A H10B 114.7 . . ?
O9A C11A C12A 120.5(5) . . ?
O11A C11A O9A 120.9(5) . . ?
O11A C11A C12A 118.6(5) . . ?
C11A C12A C13A 123.2(5) . . ?
C11A C12A C14A 113.9(5) . . ?
C11A C12A C15A 114.0(5) . . ?
C13A C12A C14A 115.1(5) . . ?
C13A C12A C15A 116.0(5) . . ?
C15A C12A C14A 56.9(4) . . ?
O10A C13A C12A 121.0(5) . . ?
O12A C13A O10A 121.0(5) . . ?
O12A C13A C12A 117.9(5) . . ?
C12A C14A H14A 117.7 . . ?
C12A C14A H14B 117.7 . . ?
H14A C14A H14B 114.8 . . ?
C15A C14A C12A 60.8(4) . . ?
C15A C14A H14A 117.7 . . ?
C15A C14A H14B 117.7 . . ?
C12A C15A H15A 117.5 . . ?
C12A C15A H15B 117.5 . . ?
C14A C15A C12A 62.2(4) . . ?
C14A C15A H15A 117.5 . . ?
C14A C15A H15B 117.5 . . ?
H15A C15A H15B 114.6 . . ?
O1B C1B C2B 121.4(5) . . ?
O3B C1B O1B 121.1(5) . . ?
O3B C1B C2B 117.5(5) . . ?
C1B C2B C3B 122.9(5) . . ?
C1B C2B C4B 114.7(5) . . ?
C1B C2B C5B 114.2(5) . . ?
C3B C2B C4B 114.8(5) . . ?
C3B C2B C5B 115.4(5) . . ?
C5B C2B C4B 57.4(4) . . ?
O2B C3B C2B 120.6(5) . . ?
O4B C3B O2B 120.9(6) . . ?
O4B C3B C2B 118.5(6) . . ?
C2B C4B H4BA 117.7 . . ?
C2B C4B H4BB 117.7 . . ?
H4BA C4B H4BB 114.8 . . ?
C5B C4B C2B 61.0(4) . . ?
C5B C4B H4BA 117.7 . . ?
C5B C4B H4BB 117.7 . . ?
C2B C5B H5BA 117.6 . . ?
C2B C5B H5BB 117.6 . . ?
C4B C5B C2B 61.6(4) . . ?
C4B C5B H5BA 117.6 . . ?
C4B C5B H5BB 117.6 . . ?
H5BA C5B H5BB 114.7 . . ?
O5B C6B C7B 120.0(5) . . ?
O7B C6B O5B 121.4(6) . . ?
O7B C6B C7B 118.6(6) . . ?
C6B C7B C8B 124.5(5) . . ?
C6B C7B C9B 115.2(6) . . ?
C6B C7B C10B 113.9(5) . . ?
C8B C7B C9B 112.3(5) . . ?
C8B C7B C10B 115.2(6) . . ?
C10B C7B C9B 57.0(4) . . ?
O6B C8B C7B 120.2(5) . . ?
O8B C8B O6B 120.5(6) . . ?
O8B C8B C7B 119.4(6) . . ?
C7B C9B H9BA 117.7 . . ?
C7B C9B H9BB 117.7 . . ?
H9BA C9B H9BB 114.8 . . ?
C10B C9B C7B 60.8(4) . . ?
C10B C9B H9BA 117.7 . . ?
C10B C9B H9BB 117.7 . . ?
C7B C10B H10C 117.5 . . ?
C7B C10B H10D 117.5 . . ?
C9B C10B C7B 62.2(4) . . ?
C9B C10B H10C 117.5 . . ?
C9B C10B H10D 117.5 . . ?
H10C C10B H10D 114.6 . . ?
O9B C11B C12B 121.8(5) . . ?
O11B C11B O9B 120.7(6) . . ?
O11B C11B C12B 117.5(6) . . ?
C11B C12B C14B 115.6(5) . . ?
C11B C12B C15B 115.5(5) . . ?
C13B C12B C11B 123.1(5) . . ?
C13B C12B C14B 113.5(5) . . ?
C13B C12B C15B 114.4(5) . . ?
C14B C12B C15B 57.0(4) . . ?
O10B C13B C12B 120.8(5) . . ?
O12B C13B O10B 121.1(6) . . ?
O12B C13B C12B 118.1(5) . . ?
C12B C14B H14C 117.6 . . ?
C12B C14B H14D 117.6 . . ?
H14C C14B H14D 114.7 . . ?
C15B C14B C12B 61.8(4) . . ?
C15B C14B H14C 117.6 . . ?
C15B C14B H14D 117.6 . . ?
C12B C15B H15C 117.7 . . ?
C12B C15B H15D 117.7 . . ?
C14B C15B C12B 61.2(4) . . ?
C14B C15B H15C 117.7 . . ?
C14B C15B H15D 117.7 . . ?
H15C C15B H15D 114.8 . . ?
H2SA O2S H2SB 104.7 . . ?
O7' O2S H2SA 99.0 8_344 . ?
O7' O2S H2SB 69.3 8_344 . ?
H3SA O3S H3SB 113.9 . . ?
H4SA O4S H4SB 128.5 . . ?
H5SA O5S H5SB 98.3 . . ?
H4SC O4S' H4SD 104.1 . . ?
H6SA O6S H6SB 101.7 . . ?
H7SA O7S H7SB 69.0 . . ?
H8SA O8S H8SB 104.4 . . ?
O2S O7' H7'A 146.5 8_434 . ?
O2S O7' H7'B 24.0 8_434 . ?
H7'A O7' H7'B 134.4 . . ?
H8'A O8' H8'B 104.5 . . ?
H9SA O9S H9SB 126.4 . . ?
H9'A O9' H9'B 137.7 . . ?

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 H7B O3S 0.98 1.66 2.639(7) 176.8 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O7A C8A O5A 27.5(11) . . . . ?
Tb1 O7A C8A C7A -153.8(5) . . . . ?
Tb1 O11A C11A O9A 45.8(9) 5_444 . . . ?
Tb1 O11A C11A C12A -134.8(5) 5_444 . . . ?
Tb1 O11B C11B O9B 48(2) 8_444 . . . ?
Tb1 O11B C11B C12B -132.6(19) 8_444 . . . ?
Tb2 O3A C1A O1A -16.2(12) . . . . ?
Tb2 O3A C1A C2A 163.6(6) . . . . ?
Tb2 O8A C6A O6A 13.3(11) 5_444 . . . ?
Tb2 O8A C6A C7A -167.6(5) 5_444 . . . ?
Tb2 O3B C1B O1B 13.0(10) . . . . ?
Tb2 O3B C1B C2B -164.6(4) . . . . ?
Tb2 O12B C13B O10B 13.7(11) 5_434 . . . ?
Tb2 O12B C13B C12B -167.4(4) 5_434 . . . ?
Cr1 O1A C1A O3A -167.5(4) . . . . ?
Cr1 O1A C1A C2A 12.7(8) . . . . ?
Cr1 O2A C3A O4A -177.1(4) . . . . ?
Cr1 O2A C3A C2A 4.9(9) . . . . ?
Cr1 O5A C8A O7A -155.9(4) . . . . ?
Cr1 O5A C8A C7A 25.4(8) . . . . ?
Cr1 O6A C6A O8A 169.5(4) . . . . ?
Cr1 O6A C6A C7A -9.7(8) . . . . ?
Cr1 O9A C11A O11A -178.8(4) . . . . ?
Cr1 O9A C11A C12A 1.9(9) . . . . ?
Cr1 O10A C13A O12A 178.8(4) . . . . ?
Cr1 O10A C13A C12A 0.3(9) . . . . ?
Cr2 O1B C1B O3B 156.9(4) . . . . ?
Cr2 O1B C1B C2B -25.6(8) . . . . ?
Cr2 O2B C3B O4B -161.2(5) . . . . ?
Cr2 O2B C3B C2B 17.5(9) . . . . ?
Cr2 O5B C6B O7B -177.4(5) . . . . ?
Cr2 O5B C6B C7B 4.3(9) . . . . ?
Cr2 O6B C8B O8B -166.5(5) . . . . ?
Cr2 O6B C8B C7B 15.5(9) . . . . ?
Cr2 O9B C11B O11B -174.2(4) . . . . ?
Cr2 O9B C11B C12B 6.2(9) . . . . ?
Cr2 O10B C13B O12B -179.9(4) . . . . ?
Cr2 O10B C13B C12B 1.3(9) . . . . ?
O1A C1A C2A C3A -8.4(9) . . . . ?
O1A C1A C2A C4A -157.7(5) . . . . ?
O1A C1A C2A C5A 138.8(6) . . . . ?
O3A C1A C2A C3A 171.8(6) . . . . ?
O3A C1A C2A C4A 22.5(8) . . . . ?
O3A C1A C2A C5A -41.0(8) . . . . ?
O6A C6A C7A C8A -14.2(9) . . . . ?
O6A C6A C7A C9A 129.1(6) . . . . ?
O6A C6A C7A C10A -166.7(6) . . . . ?
O8A C6A C7A C8A 166.6(6) . . . . ?
O8A C6A C7A C9A -50.1(8) . . . . ?
O8A C6A C7A C10A 14.1(8) . . . . ?
O9A C11A C12A C13A -1.9(9) . . . . ?
O9A C11A C12A C14A 145.6(6) . . . . ?
O9A C11A C12A C15A -151.5(6) . . . . ?
O11A C11A C12A C13A 178.7(6) . . . . ?
O11A C11A C12A C14A -33.7(8) . . . . ?
O11A C11A C12A C15A 29.1(8) . . . . ?
O1B C1B C2B C3B -1.3(9) . . . . ?
O1B C1B C2B C4B -149.3(6) . . . . ?
O1B C1B C2B C5B 147.0(6) . . . . ?
O3B C1B C2B C3B 176.4(6) . . . . ?
O3B C1B C2B C4B 28.3(8) . . . . ?
O3B C1B C2B C5B -35.3(8) . . . . ?
O5B C6B C7B C8B -4.3(10) . . . . ?
O5B C6B C7B C9B -150.7(6) . . . . ?
O5B C6B C7B C10B 146.0(6) . . . . ?
O7B C6B C7B C8B 177.4(6) . . . . ?
O7B C6B C7B C9B 31.1(9) . . . . ?
O7B C6B C7B C10B -32.3(9) . . . . ?
O9B C11B C12B C13B -2.5(9) . . . . ?
O9B C11B C12B C14B -149.6(6) . . . . ?
O9B C11B C12B C15B 146.6(6) . . . . ?
O11B C11B C12B C13B 177.9(6) . . . . ?
O11B C11B C12B C14B 30.9(8) . . . . ?
O11B C11B C12B C15B -33.0(8) . . . . ?
C1A C2A C3A O2A -0.3(9) . . . . ?
C1A C2A C3A O4A -178.4(6) . . . . ?
C1A C2A C4A C5A -103.7(6) . . . . ?
C1A C2A C5A C4A 104.8(6) . . . . ?
C3A C2A C4A C5A 104.5(6) . . . . ?
C3A C2A C5A C4A -105.1(6) . . . . ?
C4A C2A C3A O2A 148.8(6) . . . . ?
C4A C2A C3A O4A -29.3(8) . . . . ?
C5A C2A C3A O2A -147.2(6) . . . . ?
C5A C2A C3A O4A 34.8(8) . . . . ?
C6A C7A C8A O5A 6.1(9) . . . . ?
C6A C7A C8A O7A -172.7(6) . . . . ?
C6A C7A C9A C10A 106.9(6) . . . . ?
C6A C7A C10A C9A -103.2(6) . . . . ?
C8A C7A C9A C10A -106.5(6) . . . . ?
C8A C7A C10A C9A 102.5(6) . . . . ?
C9A C7A C8A O5A -137.5(6) . . . . ?
C9A C7A C8A O7A 43.8(8) . . . . ?
C10A C7A C8A O5A 158.7(6) . . . . ?
C10A C7A C8A O7A -20.0(9) . . . . ?
C11A C12A C13A O10A 0.8(10) . . . . ?
C11A C12A C13A O12A -177.7(6) . . . . ?
C11A C12A C14A C15A 104.0(6) . . . . ?
C11A C12A C15A C14A -103.9(6) . . . . ?
C13A C12A C14A C15A -105.8(6) . . . . ?
C13A C12A C15A C14A 104.2(6) . . . . ?
C14A C12A C13A O10A -146.4(6) . . . . ?
C14A C12A C13A O12A 35.1(8) . . . . ?
C15A C12A C13A O10A 149.9(6) . . . . ?
C15A C12A C13A O12A -28.6(8) . . . . ?
C1B C2B C3B O2B 5.8(9) . . . . ?
C1B C2B C3B O4B -175.5(6) . . . . ?
C1B C2B C4B C5B -104.0(6) . . . . ?
C1B C2B C5B C4B 104.8(6) . . . . ?
C3B C2B C4B C5B 105.3(6) . . . . ?
C3B C2B C5B C4B -104.4(6) . . . . ?
C4B C2B C3B O2B 153.8(6) . . . . ?
C4B C2B C3B O4B -27.5(9) . . . . ?
C5B C2B C3B O2B -142.2(6) . . . . ?
C5B C2B C3B O4B 36.6(9) . . . . ?
C6B C7B C8B O6B -5.4(10) . . . . ?
C6B C7B C8B O8B 176.6(6) . . . . ?
C6B C7B C9B C10B -103.2(6) . . . . ?
C6B C7B C10B C9B 105.6(6) . . . . ?
C8B C7B C9B C10B 106.4(6) . . . . ?
C8B C7B C10B C9B -101.2(6) . . . . ?
C9B C7B C8B O6B 141.8(6) . . . . ?
C9B C7B C8B O8B -36.2(9) . . . . ?
C10B C7B C8B O6B -155.4(6) . . . . ?
C10B C7B C8B O8B 26.6(9) . . . . ?
C11B C12B C13B O10B -1.2(9) . . . . ?
C11B C12B C13B O12B 179.9(6) . . . . ?
C11B C12B C14B C15B -105.0(6) . . . . ?
C11B C12B C15B C14B 105.1(6) . . . . ?
C13B C12B C14B C15B 104.8(6) . . . . ?
C13B C12B C15B C14B -103.1(6) . . . . ?
C14B C12B C13B O10B 146.5(6) . . . . ?
C14B C12B C13B O12B -32.4(8) . . . . ?
C15B C12B C13B O10B -150.6(6) . . . . ?
C15B C12B C13B O12B 30.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
