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

data_wydrgd2a
_database_code_depnum_ccdc_archive 'CCDC 2267812'
loop_
_audit_author_name
_audit_author_address
'Karol Wydra'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2023-07-28 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Gd4, (C45 H64 N6 O3)2, (C O3)2, (N O3)2, (H2 O)4], (N O3)2, 9.7(C H4 O), 3.2(H2 O)'
_chemical_formula_sum            'C101.70 H181.20 Gd4 N16 O40.90'
_chemical_formula_weight         2911.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   19.967(4)
_cell_length_b                   16.817(3)
_cell_length_c                   19.356(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.33(2)
_cell_angle_gamma                90
_cell_volume                     6297(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14462
_cell_measurement_theta_min      3.5640
_cell_measurement_theta_max      28.8450

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             2973
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.185
_exptl_absorpt_coefficient_mu    2.164
_shelx_estimated_absorpt_T_min   0.468
_shelx_estimated_absorpt_T_max   0.690
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            25214
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.306
_diffrn_reflns_theta_max         28.838
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14375
_reflns_number_gt                13286
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_max     0.828
_reflns_Friedel_fraction_full    0.998

_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       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
For the H-bonds between atoms, that were assigned to different PARTs, 
the RTAB instructions were utilized:

'RTAB HBOND H2W1 O7_$1,
RTAB HBOND O2W H2W1 O7_$1,
RTAB HBOND O2W O7_$1,
RTAB HBOND H3W2 O10_$1,
RTAB HBOND O3W H3W2 O10_$1,
RTAB HBOND O3W O10_$1'

The obtained distances and angles values for given 
H-bonds were added to the H-bonds list in the CIF file:

'O2W^a H2W1^a O7^b 0.84 1.94 2.776(10) 170.5 2_656 yes,
O3W^a H3W2^a O10^b 0.84 1.87 2.700(10) 171.4  2_656 yes'
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+10.4707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_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 5747 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         14375
_refine_ls_number_parameters     969
_refine_ls_number_restraints     621
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.60815(2) 0.36882(5) 0.73597(2) 0.01184(5) Uani 1 1 d . . . . .
Gd2 Gd 0.44680(2) 0.36597(5) 0.57912(2) 0.01077(5) Uani 1 1 d . . . . .
O1 O 0.5664(2) 0.4229(2) 0.82439(17) 0.0168(7) Uani 1 1 d . . . . .
O3 O 0.5136(2) 0.4450(2) 0.6711(2) 0.0120(8) Uani 1 1 d . . . . .
N3 N 0.3557(3) 0.4438(3) 0.6266(3) 0.0155(10) Uani 1 1 d . . . . .
H3N H 0.345525 0.493952 0.598207 0.019 Uiso 1 1 calc R U . . .
N4 N 0.6563(2) 0.5258(3) 0.7281(2) 0.0162(9) Uani 1 1 d . . . . .
H4N H 0.695890 0.514464 0.706361 0.019 Uiso 1 1 calc R U . . .
N5 N 0.5998(2) 0.5766(2) 0.8492(2) 0.0195(9) Uani 1 1 d . . . . .
H5A H 0.577903 0.543488 0.813569 0.023 Uiso 1 1 calc R U . . .
H5B H 0.587881 0.627157 0.834425 0.023 Uiso 1 1 calc R U . . .
N9 N 0.6309(2) 0.2644(2) 0.8401(2) 0.0173(9) Uani 1 1 d . . . . .
H9N H 0.670972 0.286012 0.877079 0.021 Uiso 1 1 calc R U . . .
C1 C 0.5722(3) 0.2647(3) 0.8740(3) 0.0196(10) Uani 1 1 d . . . . .
H1A H 0.572253 0.214934 0.901287 0.023 Uiso 1 1 calc R U . . .
H1B H 0.528162 0.267612 0.836838 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5759(3) 0.4128(3) 0.8947(3) 0.0151(10) Uani 1 1 d . . . . .
C3 C 0.5826(3) 0.4776(3) 0.9411(3) 0.0171(10) Uani 1 1 d . . . . .
C4 C 0.5936(3) 0.4650(3) 1.0146(3) 0.0199(11) Uani 1 1 d . . . . .
H4 H 0.599600 0.509500 1.045730 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5960(3) 0.3886(3) 1.0431(3) 0.0223(12) Uani 1 1 d . . . . .
C6 C 0.5877(3) 0.3249(3) 0.9967(3) 0.0194(11) Uani 1 1 d . . . . .
H6 H 0.588486 0.272509 1.015239 0.023 Uiso 1 1 calc R U . . .
C7 C 0.5781(3) 0.3354(3) 0.9234(3) 0.0181(11) Uani 1 1 d . . . . .
C8 C 0.6069(3) 0.3760(5) 1.1230(2) 0.0282(13) Uani 1 1 d . . . . .
H8A H 0.654347 0.390710 1.147417 0.042 Uiso 1 1 calc R U . . .
H8B H 0.599027 0.319965 1.132376 0.042 Uiso 1 1 calc R U . . .
H8C H 0.574353 0.409253 1.140556 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6525(3) 0.1829(3) 0.8241(3) 0.0192(11) Uani 1 1 d . . . . .
H9 H 0.610689 0.152016 0.799174 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6890(4) 0.1389(3) 0.8919(3) 0.0279(13) Uani 1 1 d . . . . .
H10A H 0.655850 0.130595 0.921740 0.033 Uiso 1 1 calc R U . . .
H10B H 0.727208 0.172338 0.919246 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7180(4) 0.0584(4) 0.8769(3) 0.0365(16) Uani 1 1 d . . . . .
H11A H 0.742770 0.033488 0.922366 0.044 Uiso 1 1 calc R U . . .
H11B H 0.679617 0.022798 0.853433 0.044 Uiso 1 1 calc R U . . .
C12 C 0.7672(4) 0.0687(4) 0.8291(3) 0.0328(14) Uani 1 1 d . . . . .
H12A H 0.784490 0.016173 0.818229 0.039 Uiso 1 1 calc R U . . .
H12B H 0.807362 0.101297 0.853700 0.039 Uiso 1 1 calc R U . . .
C13 C 0.7293(3) 0.1098(3) 0.7596(3) 0.0253(12) Uani 1 1 d . . . . .
H13A H 0.761383 0.116709 0.728458 0.030 Uiso 1 1 calc R U . . .
H13B H 0.690481 0.075815 0.734154 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7015(3) 0.1905(3) 0.7745(3) 0.0196(11) Uani 1 1 d . . . . .
H14 H 0.742209 0.221777 0.801376 0.024 Uiso 1 1 calc R U . A 1
N1A N 0.6692(2) 0.2382(3) 0.7105(2) 0.0143(8) Uani 0.63(2) 1 d D U P B 2
H1A1 H 0.709106 0.257095 0.692240 0.017 Uiso 0.63(2) 1 calc R U P B 2
N2A N 0.3650(3) 0.2790(3) 0.6414(3) 0.0178(10) Uani 0.63(2) 1 d D U P B 2
H2A H 0.346769 0.235714 0.606366 0.021 Uiso 0.63(2) 1 calc R U P B 2
O2A O 0.5192(2) 0.2893(2) 0.6756(2) 0.0147(9) Uani 0.63(2) 1 d D U P B 2
C15A C 0.6264(6) 0.1903(8) 0.6503(5) 0.0148(16) Uani 0.63(2) 1 d D U P B 2
H15A H 0.612104 0.224294 0.607383 0.018 Uiso 0.63(2) 1 calc R U P B 2
H15B H 0.654402 0.145931 0.638886 0.018 Uiso 0.63(2) 1 calc R U P B 2
C16A C 0.5637(5) 0.1577(5) 0.6691(4) 0.0156(15) Uani 0.63(2) 1 d D U P B 2
C17A C 0.5545(5) 0.0763(5) 0.6743(7) 0.0198(18) Uani 0.63(2) 1 d D U P B 2
H17A H 0.588037 0.041080 0.664190 0.024 Uiso 0.63(2) 1 calc R U P B 2
C18A C 0.4979(6) 0.0452(5) 0.6937(7) 0.0231(18) Uani 0.63(2) 1 d D U P B 2
C19A C 0.4475(5) 0.0974(5) 0.7057(7) 0.0211(18) Uani 0.63(2) 1 d D U P B 2
H19A H 0.408335 0.076558 0.719166 0.025 Uiso 0.63(2) 1 calc R U P B 2
C20A C 0.4534(5) 0.1801(5) 0.6984(7) 0.0195(16) Uani 0.63(2) 1 d D U P B 2
C21A C 0.5128(6) 0.2096(4) 0.6811(9) 0.0159(16) Uani 0.63(2) 1 d D U P B 2
C22A C 0.4914(7) -0.0446(5) 0.7019(9) 0.037(3) Uani 0.63(2) 1 d D U P B 2
H22A H 0.521640 -0.071947 0.676659 0.056 Uiso 0.63(2) 1 calc R U P B 2
H22B H 0.443393 -0.060775 0.681689 0.056 Uiso 0.63(2) 1 calc R U P B 2
H22C H 0.504990 -0.058715 0.752575 0.056 Uiso 0.63(2) 1 calc R U P B 2
C23A C 0.3999(7) 0.2362(7) 0.7080(5) 0.0197(17) Uani 0.63(2) 1 d D U P B 2
H23A H 0.421307 0.275754 0.744764 0.024 Uiso 0.63(2) 1 calc R U P B 2
H23B H 0.364641 0.206720 0.725899 0.024 Uiso 0.63(2) 1 calc R U P B 2
N1B N 0.6692(2) 0.2382(3) 0.7105(2) 0.0143(8) Uani 0.37(2) 1 d D U P B 1
H1B1 H 0.709535 0.257745 0.693302 0.017 Uiso 0.37(2) 1 calc R U P B 1
N2B N 0.3650(3) 0.2790(3) 0.6414(3) 0.0178(10) Uani 0.37(2) 1 d D U P B 1
H2B H 0.345463 0.238198 0.604302 0.021 Uiso 0.37(2) 1 calc R U P B 1
O2B O 0.5192(2) 0.2893(2) 0.6756(2) 0.0147(9) Uani 0.37(2) 1 d D U P B 1
C15B C 0.6267(9) 0.1932(14) 0.6478(8) 0.015(2) Uani 0.37(2) 1 d D U P B 1
H15C H 0.614491 0.229600 0.606317 0.017 Uiso 0.37(2) 1 calc R U P B 1
H15D H 0.655256 0.149821 0.635528 0.017 Uiso 0.37(2) 1 calc R U P B 1
C16B C 0.5620(7) 0.1585(7) 0.6600(6) 0.0155(19) Uani 0.37(2) 1 d D U P B 1
C17B C 0.5490(8) 0.0770(7) 0.6562(11) 0.019(2) Uani 0.37(2) 1 d D U P B 1
H17B H 0.582570 0.042773 0.644686 0.023 Uiso 0.37(2) 1 calc R U P B 1
C18B C 0.4899(9) 0.0434(7) 0.6683(12) 0.023(2) Uani 0.37(2) 1 d D U P B 1
C19B C 0.4403(9) 0.0944(7) 0.6839(11) 0.023(2) Uani 0.37(2) 1 d D U P B 1
H19B H 0.398601 0.072967 0.691411 0.027 Uiso 0.37(2) 1 calc R U P B 1
C20B C 0.4514(7) 0.1769(7) 0.6887(12) 0.019(2) Uani 0.37(2) 1 d D U P B 1
C21B C 0.5114(10) 0.2091(5) 0.6749(15) 0.0158(19) Uani 0.37(2) 1 d D U P B 1
C22B C 0.4778(11) -0.0464(7) 0.6650(14) 0.033(4) Uani 0.37(2) 1 d D U P B 1
H22D H 0.515834 -0.072948 0.698944 0.049 Uiso 0.37(2) 1 calc R U P B 1
H22E H 0.475571 -0.065608 0.616721 0.049 Uiso 0.37(2) 1 calc R U P B 1
H22F H 0.434100 -0.058302 0.677389 0.049 Uiso 0.37(2) 1 calc R U P B 1
C23B C 0.3982(11) 0.2299(12) 0.7040(7) 0.021(2) Uani 0.37(2) 1 d D U P B 1
H23C H 0.419638 0.265230 0.744350 0.025 Uiso 0.37(2) 1 calc R U P B 1
H23D H 0.362534 0.197557 0.718474 0.025 Uiso 0.37(2) 1 calc R U P B 1
C24 C 0.3016(3) 0.3195(3) 0.6525(3) 0.0212(11) Uani 1 1 d . . . . .
H24 H 0.309737 0.331488 0.704560 0.025 Uiso 1 1 calc R U . B 1
C25 C 0.2368(3) 0.2677(4) 0.6311(4) 0.0243(14) Uani 1 1 d . . . . .
H25A H 0.228062 0.254187 0.579869 0.029 Uiso 1 1 calc R U . . .
H25B H 0.244681 0.217445 0.658604 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1739(3) 0.3095(4) 0.6446(4) 0.0345(14) Uani 1 1 d . . . . .
H26A H 0.179802 0.316282 0.696608 0.041 Uiso 1 1 calc R U . . .
H26B H 0.132323 0.276389 0.626174 0.041 Uiso 1 1 calc R U . . .
C27 C 0.1638(3) 0.3904(3) 0.6085(4) 0.0298(13) Uani 1 1 d . . . . .
H27A H 0.124602 0.418062 0.620889 0.036 Uiso 1 1 calc R U . . .
H27B H 0.152276 0.383130 0.556110 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2289(4) 0.4416(4) 0.6313(4) 0.0286(15) Uani 1 1 d . . . . .
H28A H 0.239172 0.451980 0.683263 0.034 Uiso 1 1 calc R U . . .
H28B H 0.221557 0.493332 0.606144 0.034 Uiso 1 1 calc R U . . .
C29 C 0.2901(3) 0.3973(3) 0.6131(3) 0.0178(10) Uani 1 1 d . . . . .
H29 H 0.276407 0.384746 0.560991 0.021 Uiso 1 1 calc R U . . .
C30 C 0.3850(3) 0.4673(3) 0.7026(3) 0.0164(11) Uani 1 1 d . . . . .
H30A H 0.409087 0.421410 0.729916 0.020 Uiso 1 1 calc R U . . .
H30B H 0.347302 0.484006 0.724362 0.020 Uiso 1 1 calc R U . . .
C31 C 0.4346(3) 0.5343(3) 0.7049(3) 0.0158(11) Uani 1 1 d . . . . .
C32 C 0.4180(3) 0.6120(3) 0.7204(3) 0.0235(11) Uani 1 1 d . . . . .
H32 H 0.376132 0.621149 0.734108 0.028 Uiso 1 1 calc R U . . .
C33 C 0.4607(3) 0.6764(3) 0.7166(3) 0.0269(13) Uani 1 1 d . . . . .
C34 C 0.5223(3) 0.6602(3) 0.6965(3) 0.0226(12) Uani 1 1 d . . . . .
H34 H 0.551886 0.703298 0.692388 0.027 Uiso 1 1 calc R U . . .
C35 C 0.5417(3) 0.5835(3) 0.6826(3) 0.0174(11) Uani 1 1 d . . . . .
C36 C 0.4969(3) 0.5199(3) 0.6861(3) 0.0129(11) Uani 1 1 d . . . . .
C37 C 0.4400(4) 0.7597(3) 0.7300(4) 0.0424(17) Uani 1 1 d . . . . .
H37A H 0.468556 0.797607 0.711634 0.064 Uiso 1 1 d R U . . .
H37B H 0.446524 0.767923 0.781413 0.064 Uiso 1 1 d R U . . .
H37C H 0.391212 0.767902 0.705813 0.064 Uiso 1 1 d R U . . .
C38 C 0.6090(3) 0.5662(3) 0.6664(3) 0.0165(11) Uani 1 1 d . . . . .
H38A H 0.630357 0.616412 0.655807 0.020 Uiso 1 1 calc R U . . .
H38B H 0.601579 0.531677 0.623736 0.020 Uiso 1 1 calc R U . . .
C39 C 0.6908(3) 0.5842(3) 0.7841(3) 0.0161(10) Uani 1 1 d . . . . .
H39 H 0.671791 0.637999 0.768197 0.019 Uiso 1 1 calc R U . . .
C40 C 0.7681(3) 0.5870(3) 0.7909(3) 0.0225(11) Uani 1 1 d . . . . .
H40A H 0.776394 0.601094 0.744038 0.027 Uiso 1 1 calc R U . . .
H40B H 0.787846 0.533480 0.803967 0.027 Uiso 1 1 calc R U . . .
C41 C 0.8051(4) 0.6466(4) 0.8463(3) 0.0308(14) Uani 1 1 d . . . . .
H41A H 0.787735 0.700861 0.832226 0.037 Uiso 1 1 calc R U . . .
H41B H 0.855301 0.645539 0.849325 0.037 Uiso 1 1 calc R U . . .
C42 C 0.7922(4) 0.6254(4) 0.9189(3) 0.0357(15) Uani 1 1 d . . . . .
H42A H 0.812556 0.572737 0.934361 0.043 Uiso 1 1 calc R U . . .
H42B H 0.814906 0.665224 0.954804 0.043 Uiso 1 1 calc R U . . .
C43 C 0.7155(4) 0.6237(4) 0.9147(3) 0.0303(14) Uani 1 1 d . . . . .
H43A H 0.696548 0.678067 0.904871 0.036 Uiso 1 1 calc R U . . .
H43B H 0.708464 0.606853 0.961383 0.036 Uiso 1 1 calc R U . . .
C44 C 0.6757(3) 0.5679(3) 0.8573(3) 0.0183(11) Uani 1 1 d . . . . .
H44 H 0.689305 0.511923 0.871657 0.022 Uiso 1 1 calc R U . . .
C45 C 0.5712(3) 0.5605(3) 0.9129(3) 0.0214(11) Uani 1 1 d . . . . .
H45A H 0.592839 0.597990 0.951451 0.026 Uiso 1 1 calc R U . . .
H45B H 0.520944 0.571414 0.899666 0.026 Uiso 1 1 calc R U . . .
O4 O 0.65322(17) 0.38691(19) 0.63537(16) 0.0160(8) Uani 1 1 d . . . . .
O5 O 0.55587(14) 0.3695(3) 0.54905(13) 0.0143(5) Uani 1 1 d . . . . .
O6 O 0.65580(14) 0.3700(3) 0.52149(13) 0.0166(6) Uani 1 1 d . . . . .
C46 C 0.6222(2) 0.3756(3) 0.5699(2) 0.0132(9) Uani 1 1 d . . . . .
O1W O 0.72837(19) 0.3838(2) 0.79867(19) 0.0268(9) Uani 1 1 d . . . . .
H1W1 H 0.753223 0.358163 0.777263 0.040 Uiso 1 1 d R U . . .
H1W2 H 0.734311 0.366248 0.840379 0.040 Uiso 1 1 d R U . . .
O1M O 0.7703(3) 0.3326(3) 0.9339(2) 0.0394(11) Uani 1 1 d . . . . .
H1M H 0.803407 0.300337 0.944796 0.059 Uiso 1 1 calc R U . . .
C1M C 0.7692(4) 0.3806(5) 0.9937(3) 0.048(2) Uani 1 1 d . . . . .
H1M1 H 0.816001 0.400048 1.015306 0.072 Uiso 1 1 calc R U . . .
H1M2 H 0.752784 0.349016 1.028793 0.072 Uiso 1 1 calc R U . . .
H1M3 H 0.738199 0.425831 0.978494 0.072 Uiso 1 1 calc R U . . .
O15 O 0.6382(5) 0.7822(4) 0.8110(4) 0.086(2) Uani 1 1 d . . . . .
O14 O 0.5708(3) 0.7409(3) 0.8774(3) 0.0511(14) Uani 1 1 d . . . . .
O13 O 0.5878(3) 0.8690(5) 0.8612(3) 0.0843(19) Uani 1 1 d . . . . .
N8 N 0.5996(4) 0.7972(4) 0.8503(4) 0.0585(19) Uani 1 1 d . . . . .
O2W O 0.4446(3) 0.2298(2) 0.5314(2) 0.0180(10) Uani 0.5 1 d . . P B 1
H2W1 H 0.477109 0.224180 0.511364 0.027 Uiso 0.5 1 d R U P B 1
H2W2 H 0.406697 0.221992 0.501561 0.027 Uiso 0.5 1 d R U P B 1
O3M O 0.3472(6) 0.1141(5) 0.5308(6) 0.048(3) Uani 0.5 1 d D U P C 1
H3MB H 0.320043 0.134523 0.484995 0.072 Uiso 0.5 1 d R U P C 1
C3M C 0.3865(9) 0.0461(8) 0.5196(10) 0.065(4) Uani 0.5 1 d D U P C 1
H3M1 H 0.379421 0.036845 0.468262 0.097 Uiso 0.5 1 calc R U P C 1
H3M2 H 0.371365 -0.000695 0.541751 0.097 Uiso 0.5 1 calc R U P C 1
H3M3 H 0.435713 0.055723 0.540955 0.097 Uiso 0.5 1 calc R U P C 1
O7 O 0.4446(3) 0.2298(2) 0.5314(2) 0.0180(10) Uani 0.5 1 d D . P B 2
O8 O 0.4325(7) 0.1032(5) 0.4980(6) 0.038(3) Uani 0.5 1 d D U P B 2
O9 O 0.3463(5) 0.1663(8) 0.5241(7) 0.040(3) Uani 0.5 1 d D U P B 2
N6 N 0.4090(5) 0.1659(4) 0.5205(6) 0.026(2) Uani 0.5 1 d D U P B 2
O5W O 0.7595(6) 0.1492(6) 0.5799(5) 0.041(2) Uani 0.5 1 d . . P D 2
H5W1 H 0.776204 0.193564 0.595048 0.062 Uiso 0.5 1 d R U P D 2
H5W2 H 0.727012 0.160024 0.544298 0.062 Uiso 0.5 1 d R U P D 2
O7MA O 0.7742(12) 0.2966(11) 0.6053(14) 0.045(4) Uani 0.35 1 d D U P E 2
H7MA H 0.732843 0.291475 0.582323 0.067 Uiso 0.35 1 d R U P E 2
C7MA C 0.7965(8) 0.3725(11) 0.5956(10) 0.044(3) Uani 0.35 1 d D U P E 2
H7M1 H 0.813677 0.398136 0.642087 0.066 Uiso 0.35 1 calc R U P E 2
H7M2 H 0.757934 0.403443 0.566940 0.066 Uiso 0.35 1 calc R U P E 2
H7M3 H 0.833763 0.369808 0.570880 0.066 Uiso 0.35 1 calc R U P E 2
O2MB O 0.8946(15) 0.2543(16) 0.9694(17) 0.039(5) Uani 0.25 1 d D U P F 2
H2MB H 0.907932 0.265018 1.013018 0.059 Uiso 0.25 1 calc R U P F 2
C2MB C 0.8458(17) 0.1936(18) 0.9594(19) 0.060(6) Uani 0.25 1 d D U P F 2
H2M4 H 0.828222 0.188365 1.002169 0.090 Uiso 0.25 1 calc R U P F 2
H2M5 H 0.867326 0.143407 0.950651 0.090 Uiso 0.25 1 calc R U P F 2
H2M6 H 0.807511 0.206148 0.918341 0.090 Uiso 0.25 1 calc R U P F 2
O6MA O 0.9739(10) 0.3692(17) 0.9312(10) 0.041(4) Uiso 0.2 1 d D U P G 2
H6MA H 0.954105 0.326862 0.914379 0.062 Uiso 0.2 1 d R U P G 2
C6MA C 0.937(2) 0.4354(18) 0.895(2) 0.059(8) Uiso 0.2 1 d D U P G 2
H6M1 H 0.909243 0.459478 0.924396 0.089 Uiso 0.2 1 calc R U P G 2
H6M2 H 0.906838 0.417599 0.849579 0.089 Uiso 0.2 1 calc R U P G 2
H6M3 H 0.970022 0.474686 0.885406 0.089 Uiso 0.2 1 calc R U P G 2
O3W O 0.4471(3) 0.5060(2) 0.5319(2) 0.0207(10) Uani 0.5 1 d . U P B 1
H3W1 H 0.408531 0.515875 0.504006 0.031 Uiso 0.5 1 d R U P B 1
H3W2 H 0.478287 0.510453 0.509979 0.031 Uiso 0.5 1 d R U P B 1
O4MB O 0.3721(11) 0.6441(12) 0.5366(11) 0.045(4) Uiso 0.25 1 d D U P H 1
H4MB H 0.336385 0.663788 0.545101 0.067 Uiso 0.25 1 d R U P H 1
C4MB C 0.4134(14) 0.7080(14) 0.5227(17) 0.046(6) Uiso 0.25 1 d D U P H 1
H4M1 H 0.384648 0.755701 0.510461 0.070 Uiso 0.25 1 calc R U P H 1
H4M2 H 0.433190 0.694008 0.482743 0.070 Uiso 0.25 1 calc R U P H 1
H4M3 H 0.450713 0.718509 0.565165 0.070 Uiso 0.25 1 calc R U P H 1
O4X O 0.818(2) 0.407(2) 0.7285(17) 0.029(3) Uani 0.25 1 d . U P I 1
O5X O 0.7744(19) 0.1965(19) 0.5892(18) 0.043(8) Uiso 0.2 1 d . . P J 1
O5MB O 0.7728(17) 0.545(3) 0.6201(12) 0.050(3) Uani 0.25 1 d D U P K 1
H5MB H 0.775046 0.498754 0.637915 0.075 Uiso 0.25 1 calc R U P K 1
C5MB C 0.7404(18) 0.540(2) 0.5465(12) 0.060(5) Uani 0.25 1 d D U P K 1
H5M4 H 0.692243 0.557946 0.538330 0.090 Uiso 0.25 1 calc R U P K 1
H5M5 H 0.741569 0.485473 0.529932 0.090 Uiso 0.25 1 calc R U P K 1
H5M6 H 0.764841 0.574967 0.520093 0.090 Uiso 0.25 1 calc R U P K 1
O6MC O 0.921(2) 0.422(2) 0.838(2) 0.062(8) Uiso 0.15 1 d D U P L 1
H6MC H 0.894465 0.437305 0.800004 0.093 Uiso 0.15 1 d R U P L 1
C6MC C 0.954(3) 0.489(2) 0.876(3) 0.066(8) Uiso 0.15 1 d D U P L 1
H6M7 H 0.919792 0.527886 0.881658 0.098 Uiso 0.15 1 calc R U P L 1
H6M8 H 0.985040 0.512527 0.849277 0.098 Uiso 0.15 1 calc R U P L 1
H6M9 H 0.981655 0.472076 0.923173 0.098 Uiso 0.15 1 calc R U P L 1
O10 O 0.4471(3) 0.5060(2) 0.5319(2) 0.0207(10) Uani 0.5 1 d D U P B 2
O11 O 0.4421(6) 0.6319(5) 0.5036(6) 0.035(2) Uani 0.5 1 d D U P B 2
O12 O 0.3488(4) 0.5697(7) 0.5201(6) 0.034(2) Uani 0.5 1 d D U P B 2
N7 N 0.4123(4) 0.5700(4) 0.5187(6) 0.0219(18) Uani 0.5 1 d D U P B 2
O2MA O 0.8766(6) 0.2316(7) 0.9735(6) 0.025(2) Uani 0.5 1 d D U P M -1
H2MA H 0.897287 0.249799 1.013489 0.038 Uiso 0.5 1 d R U P M -1
C2MA C 0.9241(8) 0.2201(10) 0.9322(8) 0.053(3) Uani 0.5 1 d D U P M -1
H2M1 H 0.923411 0.266162 0.901082 0.079 Uiso 0.5 1 calc R U P M -1
H2M2 H 0.911694 0.172134 0.903065 0.079 Uiso 0.5 1 calc R U P M -1
H2M3 H 0.970525 0.213775 0.963577 0.079 Uiso 0.5 1 calc R U P M -1
O4MA O 0.3924(6) 0.7784(7) 0.5385(6) 0.063(3) Uani 0.5 1 d D U P N 2
H4MA H 0.398059 0.728946 0.541869 0.095 Uiso 0.5 1 d R U P N 2
C4MA C 0.4566(7) 0.8156(9) 0.5395(10) 0.066(3) Uani 0.5 1 d D U P N 2
H4M4 H 0.469234 0.851502 0.580558 0.099 Uiso 0.5 1 calc R U P N 2
H4M5 H 0.452257 0.846064 0.495442 0.099 Uiso 0.5 1 calc R U P N 2
H4M6 H 0.492420 0.774938 0.543190 0.099 Uiso 0.5 1 calc R U P N 2
O5MA O 0.7629(14) 0.537(2) 0.6025(12) 0.050(3) Uani 0.3 1 d D U P O 3
H5MA H 0.722192 0.541463 0.577411 0.075 Uiso 0.3 1 d R U P O 3
C5MA C 0.8060(14) 0.5096(18) 0.5592(14) 0.061(4) Uani 0.3 1 d D U P O 3
H5M1 H 0.845382 0.545710 0.563874 0.092 Uiso 0.3 1 calc R U P O 3
H5M2 H 0.779548 0.507910 0.509280 0.092 Uiso 0.3 1 calc R U P O 3
H5M3 H 0.822882 0.456096 0.574505 0.092 Uiso 0.3 1 calc R U P O 3
O6MD O 0.9244(18) 0.475(2) 0.842(2) 0.062(10) Uiso 0.15 1 d D . P P 3
H6MD H 0.938554 0.430344 0.833229 0.094 Uiso 0.15 1 d R U P P 3
C6MD C 0.981(2) 0.528(3) 0.867(3) 0.066(8) Uiso 0.15 1 d D . P P 3
H6MX H 0.984749 0.541211 0.916730 0.098 Uiso 0.15 1 calc R U P P 3
H6MY H 0.974029 0.576182 0.837849 0.098 Uiso 0.15 1 calc R U P P 3
H6MZ H 1.023865 0.501491 0.862557 0.098 Uiso 0.15 1 calc R U P P 3
O7MB O 0.7862(14) 0.3169(14) 0.5934(16) 0.040(4) Uani 0.3 1 d D U P Q 3
H7MB H 0.748560 0.339441 0.574619 0.059 Uiso 0.3 1 d R U P Q 3
C7MB C 0.7769(14) 0.2328(14) 0.5856(16) 0.046(4) Uani 0.3 1 d D U P Q 3
H7M4 H 0.802534 0.212883 0.552025 0.069 Uiso 0.3 1 calc R U P Q 3
H7M5 H 0.727673 0.220800 0.567412 0.069 Uiso 0.3 1 calc R U P Q 3
H7M6 H 0.794238 0.207003 0.632010 0.069 Uiso 0.3 1 calc R U P Q 3
O4W O 0.8131(8) 0.4200(9) 0.7096(6) 0.029(3) Uani 0.5 1 d . U P R 3
H4W1 H 0.842189 0.421310 0.749268 0.043 Uiso 0.5 1 d R U P R 3
H4W2 H 0.822666 0.378412 0.689946 0.043 Uiso 0.5 1 d R U P R 3
O6MB O 0.9930(14) 0.4185(16) 0.9296(13) 0.032(6) Uiso 0.15 1 d D . P S 4
H6MB H 1.032105 0.415226 0.920949 0.048 Uiso 0.15 1 d R U P S 4
C6MB C 0.941(2) 0.389(4) 0.871(2) 0.08(2) Uiso 0.15 1 d D . P S 4
H6M4 H 0.955851 0.397429 0.826758 0.114 Uiso 0.15 1 calc R U P S 4
H6M5 H 0.897725 0.416222 0.868434 0.114 Uiso 0.15 1 calc R U P S 4
H6M6 H 0.935396 0.331502 0.877543 0.114 Uiso 0.15 1 calc R U P S 4
O4Y O 0.839(2) 0.404(2) 0.762(2) 0.058(10) Uiso 0.15 1 d . . P T 4


_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 2.271(3) . ?
Gd1 O2B 2.299(5) . ?
Gd1 O2A 2.299(5) . ?
Gd1 O4 2.358(3) . ?
Gd1 O3 2.368(4) . ?
Gd1 O1W 2.420(4) . ?
Gd1 N1A 2.618(4) . ?
Gd1 N1B 2.618(4) . ?
Gd1 N9 2.627(4) . ?
Gd1 N4 2.826(4) . ?
Gd1 Gd2 3.8414(11) . ?
Gd2 O3 2.353(4) . ?
Gd2 O5 2.390(3) . ?
Gd2 O2B 2.429(4) . ?
Gd2 O2A 2.429(4) . ?
Gd2 O6 2.453(3) 2_656 ?
Gd2 O7 2.466(4) . ?
Gd2 O2W 2.466(4) . ?
Gd2 O5 2.469(3) 2_656 ?
Gd2 O10 2.527(4) . ?
Gd2 O3W 2.527(4) . ?
Gd2 N3 2.588(5) . ?
Gd2 N2A 2.691(5) . ?
O1 C2 1.337(6) . ?
O3 C36 1.353(7) . ?
N3 C29 1.491(7) . ?
N3 C30 1.494(7) . ?
N3 H3N 1.0000 . ?
N4 C38 1.491(6) . ?
N4 C39 1.499(6) . ?
N4 H4N 1.0000 . ?
N5 C44 1.492(7) . ?
N5 C45 1.505(6) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N9 C1 1.479(7) . ?
N9 C9 1.493(6) . ?
N9 H9N 1.0000 . ?
C1 C7 1.511(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.399(7) . ?
C2 C7 1.412(7) . ?
C3 C4 1.400(7) . ?
C3 C45 1.494(7) . ?
C4 C5 1.394(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(7) . ?
C5 C8 1.522(6) . ?
C6 C7 1.395(7) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.525(8) . ?
C9 C14 1.535(8) . ?
C9 H9 1.0000 . ?
C10 C11 1.529(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.517(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.534(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.520(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N1B 1.482(6) . ?
C14 N1A 1.482(6) . ?
C14 H14 1.0000 . ?
N1A C15A 1.498(7) . ?
N1A H1A1 1.0000 . ?
N2A C23A 1.490(9) . ?
N2A C24 1.499(8) . ?
N2A H2A 1.0000 . ?
O2A C21A 1.353(8) . ?
C15A C16A 1.492(9) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.389(9) . ?
C16A C21A 1.400(9) . ?
C17A C18A 1.378(10) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.399(11) . ?
C18A C22A 1.527(9) . ?
C19A C20A 1.405(9) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.402(10) . ?
C20A C23A 1.472(9) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
N1B C15B 1.501(9) . ?
N1B H1B1 1.0000 . ?
N2B C23B 1.480(10) . ?
N2B C24 1.499(8) . ?
N2B H2B 1.0000 . ?
O2B C21B 1.357(9) . ?
C15B C16B 1.490(10) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.394(10) . ?
C16B C21B 1.404(11) . ?
C17B C18B 1.379(12) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.400(12) . ?
C18B C22B 1.530(11) . ?
C19B C20B 1.404(11) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.400(11) . ?
C20B C23B 1.472(11) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24 C29 1.503(7) . ?
C24 C25 1.530(8) . ?
C24 H24 1.0000 . ?
C25 C26 1.518(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.530(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.545(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 1.0000 . ?
C30 C31 1.495(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.398(7) . ?
C31 C36 1.401(8) . ?
C32 C33 1.391(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.405(9) . ?
C33 C37 1.502(8) . ?
C34 C35 1.393(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.408(7) . ?
C35 C38 1.482(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.517(8) . ?
C39 C44 1.543(7) . ?
C39 H39 1.0000 . ?
C40 C41 1.519(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.534(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.513(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.519(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O4 C46 1.280(5) . ?
O5 C46 1.289(5) . ?
O6 C46 1.284(5) . ?
O1W H1W1 0.8401 . ?
O1W H1W2 0.8401 . ?
O1M C1M 1.416(8) . ?
O1M H1M 0.8400 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O15 N8 1.235(10) . ?
O14 N8 1.286(9) . ?
O13 N8 1.258(10) . ?
O2W H2W1 0.8401 . ?
O2W H2W2 0.8401 . ?
O3M C3M 1.435(6) . ?
O3M H3MB 0.9800 . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?
O7 N6 1.276(6) . ?
O8 N6 1.274(6) . ?
O9 N6 1.272(6) . ?
O5W H5W1 0.8401 . ?
O5W H5W2 0.8408 . ?
O7MA C7MA 1.380(14) . ?
O7MA H7MA 0.8401 . ?
C7MA H7M1 0.9800 . ?
C7MA H7M2 0.9800 . ?
C7MA H7M3 0.9800 . ?
O2MB C2MB 1.392(11) . ?
O2MB H2MB 0.8400 . ?
C2MB H2M4 0.9800 . ?
C2MB H2M5 0.9800 . ?
C2MB H2M6 0.9800 . ?
O6MA C6MA 1.4201(15) . ?
O6MA H6MA 0.8400 . ?
C6MA H6M1 0.9800 . ?
C6MA H6M2 0.9800 . ?
C6MA H6M3 0.9800 . ?
O3W H3W1 0.8401 . ?
O3W H3W2 0.8401 . ?
O4MB C4MB 1.4202(15) . ?
O4MB H4MB 0.8400 . ?
C4MB H4M1 0.9800 . ?
C4MB H4M2 0.9800 . ?
C4MB H4M3 0.9800 . ?
O5MB C5MB 1.414(4) . ?
O5MB H5MB 0.8400 . ?
C5MB H5M4 0.9800 . ?
C5MB H5M5 0.9800 . ?
C5MB H5M6 0.9800 . ?
O6MC C6MC 1.4201(15) . ?
O6MC H6MC 0.8401 . ?
C6MC H6M7 0.9800 . ?
C6MC H6M8 0.9800 . ?
C6MC H6M9 0.9800 . ?
O10 N7 1.271(5) . ?
O11 N7 1.269(5) . ?
O12 N7 1.274(5) . ?
O2MA C2MA 1.396(10) . ?
O2MA H2MA 0.8400 . ?
C2MA H2M1 0.9800 . ?
C2MA H2M2 0.9800 . ?
C2MA H2M3 0.9800 . ?
O4MA C4MA 1.4205(15) . ?
O4MA H4MA 0.8400 . ?
C4MA H4M4 0.9800 . ?
C4MA H4M5 0.9800 . ?
C4MA H4M6 0.9800 . ?
O5MA C5MA 1.420(4) . ?
O5MA H5MA 0.8402 . ?
C5MA H5M1 0.9800 . ?
C5MA H5M2 0.9800 . ?
C5MA H5M3 0.9800 . ?
O6MD C6MD 1.4201(16) . ?
O6MD H6MD 0.8400 . ?
C6MD H6MX 0.9800 . ?
C6MD H6MY 0.9800 . ?
C6MD H6MZ 0.9800 . ?
O7MB C7MB 1.429(14) . ?
O7MB H7MB 0.8399 . ?
C7MB H7M4 0.9800 . ?
C7MB H7M5 0.9800 . ?
C7MB H7M6 0.9800 . ?
O4W H4W1 0.8399 . ?
O4W H4W2 0.8402 . ?
O6MB C6MB 1.4201(15) . ?
O6MB H6MB 0.8400 . ?
C6MB H6M4 0.9800 . ?
C6MB H6M5 0.9800 . ?
C6MB H6M6 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O2B 103.59(16) . . ?
O1 Gd1 O2A 103.59(16) . . ?
O1 Gd1 O4 148.95(11) . . ?
O2B Gd1 O4 93.43(14) . . ?
O2A Gd1 O4 93.43(14) . . ?
O1 Gd1 O3 77.87(14) . . ?
O2B Gd1 O3 68.33(9) . . ?
O2A Gd1 O3 68.33(9) . . ?
O4 Gd1 O3 84.80(14) . . ?
O1 Gd1 O1W 94.80(13) . . ?
O2B Gd1 O1W 149.49(14) . . ?
O2A Gd1 O1W 149.49(14) . . ?
O4 Gd1 O1W 82.34(12) . . ?
O3 Gd1 O1W 140.46(14) . . ?
O1 Gd1 N1A 138.85(12) . . ?
O2A Gd1 N1A 75.71(15) . . ?
O4 Gd1 N1A 70.25(12) . . ?
O3 Gd1 N1A 134.53(13) . . ?
O1W Gd1 N1A 74.43(13) . . ?
O1 Gd1 N1B 138.85(12) . . ?
O2B Gd1 N1B 75.71(15) . . ?
O4 Gd1 N1B 70.25(12) . . ?
O3 Gd1 N1B 134.53(13) . . ?
O1W Gd1 N1B 74.43(13) . . ?
O1 Gd1 N9 73.49(12) . . ?
O2B Gd1 N9 88.09(14) . . ?
O2A Gd1 N9 88.09(14) . . ?
O4 Gd1 N9 133.69(12) . . ?
O3 Gd1 N9 137.10(15) . . ?
O1W Gd1 N9 73.91(13) . . ?
N1A Gd1 N9 65.36(13) . . ?
N1B Gd1 N9 65.36(13) . . ?
O1 Gd1 N4 81.95(13) . . ?
O2B Gd1 N4 138.29(14) . . ?
O2A Gd1 N4 138.29(14) . . ?
O4 Gd1 N4 68.29(12) . . ?
O3 Gd1 N4 72.77(14) . . ?
O1W Gd1 N4 67.73(12) . . ?
N1A Gd1 N4 126.35(15) . . ?
N1B Gd1 N4 126.35(15) . . ?
N9 Gd1 N4 132.00(13) . . ?
O1 Gd1 Gd2 102.02(9) . . ?
O2B Gd1 Gd2 36.81(10) . . ?
O2A Gd1 Gd2 36.81(10) . . ?
O4 Gd1 Gd2 76.46(8) . . ?
O3 Gd1 Gd2 35.42(10) . . ?
O1W Gd1 Gd2 158.65(9) . . ?
N1A Gd1 Gd2 100.32(9) . . ?
N1B Gd1 Gd2 100.32(9) . . ?
N9 Gd1 Gd2 123.39(10) . . ?
N4 Gd1 Gd2 101.48(9) . . ?
O3 Gd2 O5 77.89(15) . . ?
O3 Gd2 O2B 66.45(9) . . ?
O5 Gd2 O2B 78.21(15) . . ?
O3 Gd2 O2A 66.45(9) . . ?
O5 Gd2 O2A 78.21(15) . . ?
O3 Gd2 O6 142.21(16) . 2_656 ?
O5 Gd2 O6 115.99(9) . 2_656 ?
O2B Gd2 O6 147.76(16) . 2_656 ?
O3 Gd2 O7 139.66(15) . . ?
O5 Gd2 O7 82.23(16) . . ?
O2A Gd2 O7 75.35(15) . . ?
O6 Gd2 O7 78.13(16) 2_656 . ?
O3 Gd2 O2W 139.66(15) . . ?
O5 Gd2 O2W 82.23(16) . . ?
O2B Gd2 O2W 75.35(15) . . ?
O6 Gd2 O2W 78.13(16) 2_656 . ?
O3 Gd2 O5 127.87(15) . 2_656 ?
O5 Gd2 O5 63.20(10) . 2_656 ?
O2B Gd2 O5 130.22(15) . 2_656 ?
O6 Gd2 O5 52.82(9) 2_656 2_656 ?
O2W Gd2 O5 69.62(16) . 2_656 ?
O3 Gd2 O10 72.28(15) . . ?
O5 Gd2 O10 78.77(16) . . ?
O2A Gd2 O10 135.94(16) . . ?
O6 Gd2 O10 76.30(16) 2_656 . ?
O7 Gd2 O10 137.03(9) . . ?
O5 Gd2 O10 67.41(16) 2_656 . ?
O3 Gd2 O3W 72.28(15) . . ?
O5 Gd2 O3W 78.77(16) . . ?
O2B Gd2 O3W 135.94(16) . . ?
O6 Gd2 O3W 76.30(16) 2_656 . ?
O2W Gd2 O3W 137.03(9) . . ?
O5 Gd2 O3W 67.41(16) 2_656 . ?
O3 Gd2 N3 76.24(16) . . ?
O5 Gd2 N3 146.83(16) . . ?
O2B Gd2 N3 109.40(16) . . ?
O2A Gd2 N3 109.40(16) . . ?
O6 Gd2 N3 75.27(13) 2_656 . ?
O7 Gd2 N3 130.83(16) . . ?
O2W Gd2 N3 130.83(16) . . ?
O5 Gd2 N3 120.18(14) 2_656 . ?
O10 Gd2 N3 73.83(15) . . ?
O3W Gd2 N3 73.83(15) . . ?
O3 Gd2 N2A 105.14(16) . . ?
O5 Gd2 N2A 144.44(16) . . ?
O2A Gd2 N2A 71.24(16) . . ?
O6 Gd2 N2A 83.72(14) 2_656 . ?
O7 Gd2 N2A 72.92(16) . . ?
O5 Gd2 N2A 126.80(15) 2_656 . ?
O10 Gd2 N2A 136.45(16) . . ?
N3 Gd2 N2A 63.74(12) . . ?
C2 O1 Gd1 136.9(3) . . ?
C36 O3 Gd2 124.4(3) . . ?
C36 O3 Gd1 126.6(3) . . ?
Gd2 O3 Gd1 108.90(16) . . ?
C29 N3 C30 115.1(5) . . ?
C29 N3 Gd2 109.6(3) . . ?
C30 N3 Gd2 110.2(3) . . ?
C29 N3 H3N 107.2 . . ?
C30 N3 H3N 107.2 . . ?
Gd2 N3 H3N 107.2 . . ?
C38 N4 C39 111.5(4) . . ?
C38 N4 Gd1 108.2(3) . . ?
C39 N4 Gd1 132.4(3) . . ?
C38 N4 H4N 99.2 . . ?
C39 N4 H4N 99.2 . . ?
Gd1 N4 H4N 99.2 . . ?
C44 N5 C45 118.5(4) . . ?
C44 N5 H5A 107.7 . . ?
C45 N5 H5A 107.7 . . ?
C44 N5 H5B 107.7 . . ?
C45 N5 H5B 107.7 . . ?
H5A N5 H5B 107.1 . . ?
C1 N9 C9 113.4(4) . . ?
C1 N9 Gd1 109.4(3) . . ?
C9 N9 Gd1 117.3(3) . . ?
C1 N9 H9N 105.2 . . ?
C9 N9 H9N 105.2 . . ?
Gd1 N9 H9N 105.2 . . ?
N9 C1 C7 109.8(4) . . ?
N9 C1 H1A 109.7 . . ?
C7 C1 H1A 109.7 . . ?
N9 C1 H1B 109.7 . . ?
C7 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
O1 C2 C3 121.4(5) . . ?
O1 C2 C7 120.1(4) . . ?
C3 C2 C7 118.5(4) . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 C45 120.7(4) . . ?
C4 C3 C45 119.0(4) . . ?
C5 C4 C3 121.6(5) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 C8 121.1(5) . . ?
C4 C5 C8 120.8(5) . . ?
C5 C6 C7 121.8(5) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C2 120.0(4) . . ?
C6 C7 C1 121.0(5) . . ?
C2 C7 C1 119.0(4) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N9 C9 C10 111.6(4) . . ?
N9 C9 C14 108.3(4) . . ?
C10 C9 C14 109.7(5) . . ?
N9 C9 H9 109.1 . . ?
C10 C9 H9 109.1 . . ?
C14 C9 H9 109.1 . . ?
C9 C10 C11 112.9(5) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 110.4(5) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 109.4(5) . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 111.1(5) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N1B C14 C13 115.3(4) . . ?
N1A C14 C13 115.3(4) . . ?
N1B C14 C9 110.8(4) . . ?
N1A C14 C9 110.8(4) . . ?
C13 C14 C9 111.2(5) . . ?
N1B C14 H14 106.3 . . ?
C13 C14 H14 106.3 . . ?
C9 C14 H14 106.3 . . ?
C14 N1A C15A 114.0(7) . . ?
C14 N1A Gd1 115.0(3) . . ?
C15A N1A Gd1 113.2(6) . . ?
C14 N1A H1A1 104.4 . . ?
C15A N1A H1A1 104.4 . . ?
Gd1 N1A H1A1 104.4 . . ?
C23A N2A C24 109.0(6) . . ?
C23A N2A Gd2 116.4(6) . . ?
C24 N2A Gd2 116.4(3) . . ?
C23A N2A H2A 104.5 . . ?
C24 N2A H2A 104.5 . . ?
Gd2 N2A H2A 104.5 . . ?
C21A O2A Gd1 127.7(7) . . ?
C21A O2A Gd2 122.5(8) . . ?
Gd1 O2A Gd2 108.65(16) . . ?
C16A C15A N1A 111.1(6) . . ?
C16A C15A H15A 109.4 . . ?
N1A C15A H15A 109.4 . . ?
C16A C15A H15B 109.4 . . ?
N1A C15A H15B 109.4 . . ?
H15A C15A H15B 108.0 . . ?
C17A C16A C21A 119.2(7) . . ?
C17A C16A C15A 120.9(7) . . ?
C21A C16A C15A 119.9(7) . . ?
C18A C17A C16A 121.7(7) . . ?
C18A C17A H17A 119.1 . . ?
C16A C17A H17A 119.1 . . ?
C17A C18A C19A 118.6(7) . . ?
C17A C18A C22A 120.0(8) . . ?
C19A C18A C22A 121.4(8) . . ?
C18A C19A C20A 121.5(7) . . ?
C18A C19A H19A 119.2 . . ?
C20A C19A H19A 119.2 . . ?
C21A C20A C19A 118.1(7) . . ?
C21A C20A C23A 119.2(7) . . ?
C19A C20A C23A 122.7(8) . . ?
O2A C21A C16A 121.2(8) . . ?
O2A C21A C20A 118.1(7) . . ?
C16A C21A C20A 120.7(7) . . ?
C18A C22A H22A 109.5 . . ?
C18A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C18A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20A C23A N2A 113.5(7) . . ?
C20A C23A H23A 108.9 . . ?
N2A C23A H23A 108.9 . . ?
C20A C23A H23B 108.9 . . ?
N2A C23A H23B 108.9 . . ?
H23A C23A H23B 107.7 . . ?
C14 N1B C15B 116.5(10) . . ?
C14 N1B Gd1 115.0(3) . . ?
C15B N1B Gd1 112.2(10) . . ?
C14 N1B H1B1 103.7 . . ?
C15B N1B H1B1 103.7 . . ?
Gd1 N1B H1B1 103.7 . . ?
C23B N2B C24 111.1(8) . . ?
C23B N2B Gd2 118.1(10) . . ?
C24 N2B Gd2 116.4(3) . . ?
C23B N2B H2B 102.8 . . ?
C24 N2B H2B 102.8 . . ?
Gd2 N2B H2B 102.8 . . ?
C21B O2B Gd1 130.9(11) . . ?
C21B O2B Gd2 118.4(12) . . ?
Gd1 O2B Gd2 108.65(16) . . ?
C16B C15B N1B 114.0(8) . . ?
C16B C15B H15C 108.7 . . ?
N1B C15B H15C 108.7 . . ?
C16B C15B H15D 108.7 . . ?
N1B C15B H15D 108.7 . . ?
H15C C15B H15D 107.6 . . ?
C17B C16B C21B 118.2(9) . . ?
C17B C16B C15B 122.3(11) . . ?
C21B C16B C15B 119.4(10) . . ?
C18B C17B C16B 123.3(10) . . ?
C18B C17B H17B 118.4 . . ?
C16B C17B H17B 118.4 . . ?
C17B C18B C19B 117.9(9) . . ?
C17B C18B C22B 122.1(11) . . ?
C19B C18B C22B 120.0(11) . . ?
C18B C19B C20B 120.7(10) . . ?
C18B C19B H19B 119.7 . . ?
C20B C19B H19B 119.7 . . ?
C21B C20B C19B 119.9(10) . . ?
C21B C20B C23B 119.9(10) . . ?
C19B C20B C23B 120.1(11) . . ?
O2B C21B C20B 118.9(10) . . ?
O2B C21B C16B 121.2(10) . . ?
C20B C21B C16B 119.9(8) . . ?
C18B C22B H22D 109.5 . . ?
C18B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C18B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20B C23B N2B 111.9(10) . . ?
C20B C23B H23C 109.2 . . ?
N2B C23B H23C 109.2 . . ?
C20B C23B H23D 109.2 . . ?
N2B C23B H23D 109.2 . . ?
H23C C23B H23D 107.9 . . ?
N2B C24 C29 110.6(4) . . ?
N2A C24 C29 110.6(4) . . ?
N2B C24 C25 112.9(5) . . ?
N2A C24 C25 112.9(5) . . ?
C29 C24 C25 110.3(5) . . ?
N2B C24 H24 107.6 . . ?
C29 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C26 C25 C24 111.7(5) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 110.9(5) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 111.4(5) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 109.0(5) . . ?
C27 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
N3 C29 C24 110.5(4) . . ?
N3 C29 C28 114.6(4) . . ?
C24 C29 C28 109.5(5) . . ?
N3 C29 H29 107.3 . . ?
C24 C29 H29 107.3 . . ?
C28 C29 H29 107.3 . . ?
N3 C30 C31 108.9(4) . . ?
N3 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
N3 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C36 119.4(5) . . ?
C32 C31 C30 121.4(5) . . ?
C36 C31 C30 119.1(5) . . ?
C33 C32 C31 122.3(6) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 117.0(5) . . ?
C32 C33 C37 121.1(6) . . ?
C34 C33 C37 121.8(6) . . ?
C35 C34 C33 122.5(5) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C34 C35 C36 118.9(6) . . ?
C34 C35 C38 122.3(5) . . ?
C36 C35 C38 118.8(5) . . ?
O3 C36 C31 119.9(5) . . ?
O3 C36 C35 120.2(5) . . ?
C31 C36 C35 119.8(5) . . ?
C33 C37 H37A 109.4 . . ?
C33 C37 H37B 109.6 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.4 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 N4 110.4(4) . . ?
C35 C38 H38A 109.6 . . ?
N4 C38 H38A 109.6 . . ?
C35 C38 H38B 109.6 . . ?
N4 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
N4 C39 C40 110.9(4) . . ?
N4 C39 C44 112.9(4) . . ?
C40 C39 C44 110.6(4) . . ?
N4 C39 H39 107.4 . . ?
C40 C39 H39 107.4 . . ?
C44 C39 H39 107.4 . . ?
C39 C40 C41 112.8(5) . . ?
C39 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 C42 109.4(5) . . ?
C40 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
C40 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C43 C42 C41 110.6(5) . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 C44 113.0(5) . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
C44 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
N5 C44 C43 110.5(5) . . ?
N5 C44 C39 108.1(4) . . ?
C43 C44 C39 112.0(4) . . ?
N5 C44 H44 108.7 . . ?
C43 C44 H44 108.7 . . ?
C39 C44 H44 108.7 . . ?
C3 C45 N5 114.4(4) . . ?
C3 C45 H45A 108.7 . . ?
N5 C45 H45A 108.7 . . ?
C3 C45 H45B 108.7 . . ?
N5 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C46 O4 Gd1 127.5(3) . . ?
C46 O5 Gd2 148.5(2) . . ?
C46 O5 Gd2 94.7(2) . 2_656 ?
Gd2 O5 Gd2 116.72(11) . 2_656 ?
C46 O6 Gd2 95.5(2) . 2_656 ?
O4 C46 O6 121.4(4) . . ?
O4 C46 O5 122.0(4) . . ?
O6 C46 O5 116.6(3) . . ?
O4 C46 Gd2 174.6(4) . 2_656 ?
O6 C46 Gd2 58.1(2) . 2_656 ?
O5 C46 Gd2 58.81(19) . 2_656 ?
Gd1 O1W H1W1 109.4 . . ?
Gd1 O1W H1W2 109.4 . . ?
H1W1 O1W H1W2 109.5 . . ?
C1M O1M H1M 109.5 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
O15 N8 O13 118.2(8) . . ?
O15 N8 O14 120.7(7) . . ?
O13 N8 O14 121.1(8) . . ?
Gd2 O2W H2W1 109.4 . . ?
Gd2 O2W H2W2 109.4 . . ?
H2W1 O2W H2W2 109.5 . . ?
C3M O3M H3MB 110.0 . . ?
O3M C3M H3M1 109.5 . . ?
O3M C3M H3M2 109.5 . . ?
H3M1 C3M H3M2 109.5 . . ?
O3M C3M H3M3 109.5 . . ?
H3M1 C3M H3M3 109.5 . . ?
H3M2 C3M H3M3 109.5 . . ?
N6 O7 Gd2 143.3(5) . . ?
O9 N6 O8 118.3(10) . . ?
O9 N6 O7 120.1(9) . . ?
O8 N6 O7 121.1(9) . . ?
H5W1 O5W H5W2 104.7 . . ?
C7MA O7MA H7MA 109.3 . . ?
O7MA C7MA H7M1 109.5 . . ?
O7MA C7MA H7M2 109.5 . . ?
H7M1 C7MA H7M2 109.5 . . ?
O7MA C7MA H7M3 109.5 . . ?
H7M1 C7MA H7M3 109.5 . . ?
H7M2 C7MA H7M3 109.5 . . ?
C2MB O2MB H2MB 109.5 . . ?
O2MB C2MB H2M4 109.5 . . ?
O2MB C2MB H2M5 109.5 . . ?
H2M4 C2MB H2M5 109.5 . . ?
O2MB C2MB H2M6 109.5 . . ?
H2M4 C2MB H2M6 109.5 . . ?
H2M5 C2MB H2M6 109.5 . . ?
C6MA O6MA H6MA 109.6 . . ?
O6MA C6MA H6M1 109.5 . . ?
O6MA C6MA H6M2 109.5 . . ?
H6M1 C6MA H6M2 109.5 . . ?
O6MA C6MA H6M3 109.5 . . ?
H6M1 C6MA H6M3 109.5 . . ?
H6M2 C6MA H6M3 109.5 . . ?
Gd2 O3W H3W1 109.4 . . ?
Gd2 O3W H3W2 109.5 . . ?
H3W1 O3W H3W2 109.5 . . ?
C4MB O4MB H4MB 107.4 . . ?
O4MB C4MB H4M1 109.5 . . ?
O4MB C4MB H4M2 109.5 . . ?
H4M1 C4MB H4M2 109.5 . . ?
O4MB C4MB H4M3 109.5 . . ?
H4M1 C4MB H4M3 109.5 . . ?
H4M2 C4MB H4M3 109.5 . . ?
C5MB O5MB H5MB 109.5 . . ?
O5MB C5MB H5M4 109.5 . . ?
O5MB C5MB H5M5 109.5 . . ?
H5M4 C5MB H5M5 109.5 . . ?
O5MB C5MB H5M6 109.5 . . ?
H5M4 C5MB H5M6 109.5 . . ?
H5M5 C5MB H5M6 109.5 . . ?
C6MC O6MC H6MC 108.4 . . ?
O6MC C6MC H6M7 109.5 . . ?
O6MC C6MC H6M8 109.5 . . ?
H6M7 C6MC H6M8 109.5 . . ?
O6MC C6MC H6M9 109.5 . . ?
H6M7 C6MC H6M9 109.5 . . ?
H6M8 C6MC H6M9 109.5 . . ?
N7 O10 Gd2 144.2(5) . . ?
O11 N7 O10 118.5(8) . . ?
O11 N7 O12 122.2(9) . . ?
O10 N7 O12 119.3(8) . . ?
C2MA O2MA H2MA 109.2 . . ?
O2MA C2MA H2M1 109.5 . . ?
O2MA C2MA H2M2 109.5 . . ?
H2M1 C2MA H2M2 109.5 . . ?
O2MA C2MA H2M3 109.5 . . ?
H2M1 C2MA H2M3 109.5 . . ?
H2M2 C2MA H2M3 109.5 . . ?
C4MA O4MA H4MA 109.4 . . ?
O4MA C4MA H4M4 109.5 . . ?
O4MA C4MA H4M5 109.5 . . ?
H4M4 C4MA H4M5 109.5 . . ?
O4MA C4MA H4M6 109.5 . . ?
H4M4 C4MA H4M6 109.5 . . ?
H4M5 C4MA H4M6 109.5 . . ?
C5MA O5MA H5MA 109.2 . . ?
O5MA C5MA H5M1 109.5 . . ?
O5MA C5MA H5M2 109.5 . . ?
H5M1 C5MA H5M2 109.5 . . ?
O5MA C5MA H5M3 109.5 . . ?
H5M1 C5MA H5M3 109.5 . . ?
H5M2 C5MA H5M3 109.5 . . ?
C6MD O6MD H6MD 110.2 . . ?
O6MD C6MD H6MX 109.5 . . ?
O6MD C6MD H6MY 109.5 . . ?
H6MX C6MD H6MY 109.5 . . ?
O6MD C6MD H6MZ 109.5 . . ?
H6MX C6MD H6MZ 109.5 . . ?
H6MY C6MD H6MZ 109.5 . . ?
C7MB O7MB H7MB 108.8 . . ?
O7MB C7MB H7M4 109.5 . . ?
O7MB C7MB H7M5 109.5 . . ?
H7M4 C7MB H7M5 109.5 . . ?
O7MB C7MB H7M6 109.5 . . ?
H7M4 C7MB H7M6 109.5 . . ?
H7M5 C7MB H7M6 109.5 . . ?
H4W1 O4W H4W2 104.7 . . ?
C6MB O6MB H6MB 110.1 . . ?
O6MB C6MB H6M4 109.5 . . ?
O6MB C6MB H6M5 109.5 . . ?
H6M4 C6MB H6M5 109.5 . . ?
O6MB C6MB H6M6 109.5 . . ?
H6M4 C6MB H6M6 109.5 . . ?
H6M5 C6MB H6M6 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A^b H1A1^b O7MA^b 1.00 2.46 3.41(2) 158.4 . yes
N2A^b H2A^b O9^b 1.00 1.97 2.910(13) 155.1 . yes
N3 H3N O12^b 1.00 1.99 2.936(11) 156.6 . yes
N5 H5A O1 0.91 2.06 2.682(5) 124.8 . yes
N5 H5B O14 0.91 2.15 2.903(6) 139.9 . yes
N9 H9N O1M 1.00 2.16 3.139(7) 164.9 . yes
C27 H27B O4MA^b 0.99 2.54 3.364(13) 140.9 4_546 yes
C29 H29 O6 1.00 2.35 3.091(6) 130.4 2_656 yes
C37 H37B O14 0.98 2.75 3.373(9) 122.3 . yes
C40 H40A O5MB^a 0.99 2.56 3.41(3) 142.7 . yes
C43 H43A O15 0.99 2.58 3.461(10) 147.7 . yes
O1M H1M O2MA^a 0.84 1.84 2.677(13) 177.0 . yes
O1M H1M O2MB^b 0.84 1.93 2.74(3) 163.3 . yes
O2MA^a H2MA^a O14 0.84 2.05 2.821(13) 151.4 4_647 yes
O2MB^b H2MB^b O14 0.84 2.10 2.88(3) 155.5 4_647 yes
O3M^a H3MB^a O5X^a 0.98 2.32 3.23(4) 154.4 2_656 yes
O4MA^b H4MA^b O11^b 0.84 2.08 2.801(15) 144.2 . yes
O4MB^a H4MB^a O5X^a 0.84 1.76 2.57(4) 162.7 3_455 yes
O5MB^a H5MB^a O4X^a 0.84 2.34 3.11(5) 152.5 . yes
C5MB^a H5M4^a O4MB^a 0.98 2.22 2.98(4) 133.4 2_656 yes
C5MB^a H5M6^a O3M^a 0.98 1.74 2.55(4) 137.9 3 yes
O6MA^b H6MA^b O2MB^b 0.84 2.16 2.71(4) 123.5 . yes
O6MB^d H6MB^d O13 0.84 1.95 2.70(3) 146.9 3_545 yes
O6MC^a H6MC^a O4X^a 0.84 1.86 2.57(5) 142.0 . yes
O7MA^b H7MA^b O6 0.84 2.15 2.80(3) 134.8 . yes
C7MA^b H7M2^b O6 0.98 2.09 2.821(15) 130.1 . yes
C7MA^b H7M3^b O4MA^b 0.98 2.12 2.91(2) 136.0 3_545 yes
O7MB^c H7MB^c O6 0.84 1.95 2.78(3) 167.9 . yes
O1W H1W1 O4X^a 0.84 1.96 2.53(4) 124.4 . yes
O1W H1W1 O4W^c 0.84 2.24 2.766(15) 121.1 . yes
O1W H1W1 O4Y^d 0.84 1.97 2.51(4) 121.0 . yes
O1W H1W2 O1M 0.84 1.86 2.686(6) 165.8 . yes
O2W^a H2W1^a O7^b 0.84 1.94 2.776(10) 170.5 2_656 yes
O2W^a H2W2^a O3M^a 0.84 2.31 2.748(11) 112.6 . yes
O3W^a H3W1^a O4MB^a 0.84 2.41 2.77(2) 107.2 . yes
O3W^a H3W2^a O10^b 0.84 1.87 2.700(10) 171.4 2_656 yes
O4W^c H4W1^c O6MD^c 0.84 2.30 3.09(4) 157.3 . yes
O4W^c H4W2^c O7MB^c 0.84 2.10 2.78(3) 138.2 . yes
O5W^b H5W1^b O7MA^b 0.84 1.75 2.53(2) 154.6 . yes
O5W^b H5W2^b O9^b 0.84 1.72 2.548(16) 169.3 2_656 yes

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.084



# start Validation Reply Form

_vrf_PLAT910_wydrgd2a            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note

RESPONSE:
Some of the low-order reflections were affected by the beamstop due to large 
unit cell dimensions. Two of these reflections, with the highest Error/esd 
values, were omitted from the final least-squares refinement using 
the following instructions: "omit -4 0 2" and "omit -2 0 5".
;
# end Validation Reply Form
####################################################################### 
# 
# 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_wydr11eua
_database_code_depnum_ccdc_archive 'CCDC 2267813'
loop_
_audit_author_name
_audit_author_address
'Karol Wydra'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2023-07-28 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Eu4, (C45 H64 N6 O3)2, (C O3)2, (N O3)2, (H2 O)4]0.5, [Eu4, (C45 H63 N6 O3)2, (C O3)2, (N O3)2, (H2 O)4]0.5, (N O3), 6.1(C H4 O), 7.7(H2 O)'
_chemical_formula_sum            'C98.10 H174.80 Eu4 N15 O38.80'
_chemical_formula_weight         2793.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   20.085(3)
_cell_length_b                   16.869(2)
_cell_length_c                   19.367(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.93(2)
_cell_angle_gamma                90
_cell_volume                     6368.8(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35663
_cell_measurement_theta_min      2.3660
_cell_measurement_theta_max      74.8060

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             2862
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    14.550
_shelx_estimated_absorpt_T_min   0.276
_shelx_estimated_absorpt_T_max   0.536
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            55479
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.350
_diffrn_reflns_theta_max         75.741
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12922
_reflns_number_gt                12310
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_max     0.958
_reflns_Friedel_fraction_full    0.994

_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
For the H-bonds between atoms, that were assigned to different PARTs, 
the RTAB instructions were utilized:

'RTAB hbond h2w1 o7_$1
RTAB hbond o2w h2w1 o7_$1
RTAB hbond o2w o7_$1
RTAB hbond h3w1 o10_$1
RTAB hbond o3w h3w1 o10_$1
RTAB hbond o3w o10_$1'

The obtained distances and angles values for given 
H-bonds were added to the H-bonds list in the CIF file:

'O2W^a H2W1^a O7^b 0.84 1.94 2.751(8) 161.4 2_656 yes
O3W^a H3W1^a O10^b 0.84 1.89 2.721(9) 169.5 2_656 yes
O5M^b H5M^b O11^b 0.84 2.30 2.809(19) 119.6 . yes'
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0776P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_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 5464 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(2)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         12922
_refine_ls_number_parameters     839
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0991
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.60905(2) 0.36911(2) 0.73600(2) 0.02115(9) Uani 1 1 d . . . . .
Eu2 Eu 0.44773(2) 0.36530(2) 0.57997(2) 0.01838(9) Uani 1 1 d . . . . .
O1 O 0.5665(2) 0.4219(2) 0.82464(19) 0.0275(8) Uani 1 1 d . . . . .
O2 O 0.52009(19) 0.2888(2) 0.6755(2) 0.0235(7) Uani 1 1 d . . . . .
O3 O 0.51396(19) 0.4447(2) 0.6725(2) 0.0220(7) Uani 1 1 d . . . . .
N1 N 0.6686(2) 0.2384(3) 0.7094(2) 0.0255(9) Uani 1 1 d . . . . .
H1 H 0.707782 0.257816 0.690518 0.031 Uiso 1 1 calc R U . . .
N2 N 0.3668(2) 0.2784(3) 0.6440(2) 0.0265(9) Uani 1 1 d . . . . .
H2 H 0.348106 0.235707 0.608808 0.032 Uiso 1 1 calc R U . . .
N3 N 0.3568(2) 0.4429(3) 0.6276(2) 0.0250(9) Uani 1 1 d . . . . .
H3 H 0.346315 0.492461 0.598713 0.030 Uiso 1 1 calc R U . . .
N4 N 0.6556(2) 0.5263(3) 0.7279(2) 0.0259(9) Uani 1 1 d . . . . .
H4 H 0.695212 0.515527 0.706351 0.031 Uiso 1 1 calc R U . . .
N5 N 0.5986(3) 0.5768(3) 0.8495(3) 0.0326(10) Uani 1 1 d . . . . .
H5A H 0.576758 0.544909 0.813202 0.039 Uiso 0.5 1 calc R U P . .
H5B H 0.587175 0.627616 0.835986 0.039 Uiso 1 1 calc R U . . .
N9 N 0.6332(2) 0.2651(3) 0.8400(2) 0.0276(9) Uani 1 1 d . . . . .
H9N H 0.672799 0.287190 0.876462 0.033 Uiso 1 1 calc R U . . .
C1 C 0.5741(3) 0.2648(3) 0.8751(3) 0.0310(11) Uani 1 1 d . . . . .
H1A H 0.530311 0.267087 0.838386 0.037 Uiso 1 1 calc R U . . .
H1B H 0.574735 0.215273 0.902599 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5766(3) 0.4119(3) 0.8949(3) 0.0263(10) Uani 1 1 d . . . . .
C3 C 0.5820(3) 0.4773(3) 0.9412(3) 0.0293(11) Uani 1 1 d . . . . .
C4 C 0.5927(3) 0.4646(4) 1.0141(3) 0.0326(12) Uani 1 1 d . . . . .
H4A H 0.597753 0.509254 1.044895 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5963(3) 0.3897(4) 1.0434(3) 0.0351(13) Uani 1 1 d . . . . .
C6 C 0.5889(3) 0.3240(4) 0.9972(3) 0.0311(11) Uani 1 1 d . . . . .
H6 H 0.590238 0.271899 1.016103 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5794(3) 0.3347(3) 0.9237(3) 0.0299(11) Uani 1 1 d . . . . .
C8 C 0.6057(3) 0.3769(5) 1.1226(3) 0.0413(14) Uani 1 1 d . . . . .
H8A H 0.650543 0.397366 1.148026 0.062 Uiso 1 1 calc R U . . .
H8B H 0.603080 0.320090 1.132298 0.062 Uiso 1 1 calc R U . . .
H8C H 0.569441 0.404932 1.138748 0.062 Uiso 1 1 calc R U . . .
C9 C 0.6550(3) 0.1842(3) 0.8246(3) 0.0300(12) Uani 1 1 d . . . . .
H9 H 0.613416 0.153023 0.800952 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6918(4) 0.1412(4) 0.8921(3) 0.0410(15) Uani 1 1 d . . . . .
H10A H 0.659185 0.132599 0.922460 0.049 Uiso 1 1 calc R U . . .
H10B H 0.729499 0.175058 0.918883 0.049 Uiso 1 1 calc R U . . .
C11 C 0.7213(5) 0.0614(4) 0.8772(4) 0.0504(18) Uani 1 1 d . . . . .
H11A H 0.747051 0.037664 0.922535 0.060 Uiso 1 1 calc R U . . .
H11B H 0.683269 0.024972 0.855638 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7686(4) 0.0706(4) 0.8273(4) 0.0451(16) Uani 1 1 d . . . . .
H12A H 0.785252 0.017905 0.816480 0.054 Uiso 1 1 calc R U . . .
H12B H 0.808767 0.103212 0.850293 0.054 Uiso 1 1 calc R U . . .
C13 C 0.7296(3) 0.1104(4) 0.7586(3) 0.0346(13) Uani 1 1 d . . . . .
H13A H 0.760595 0.116515 0.726133 0.041 Uiso 1 1 calc R U . . .
H13B H 0.690842 0.076198 0.734702 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7024(3) 0.1912(4) 0.7728(3) 0.0301(11) Uani 1 1 d . . . . .
H14 H 0.743118 0.222706 0.798284 0.036 Uiso 1 1 calc R U . . .
C15 C 0.6267(3) 0.1910(3) 0.6492(3) 0.0258(10) Uani 1 1 d . . . . .
H15A H 0.613123 0.225162 0.606491 0.031 Uiso 1 1 calc R U . . .
H15B H 0.654889 0.147002 0.637807 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5641(3) 0.1581(3) 0.6669(3) 0.0248(11) Uani 1 1 d . . . . .
C17 C 0.5530(4) 0.0766(4) 0.6703(4) 0.0373(13) Uani 1 1 d . . . . .
H17 H 0.585826 0.041364 0.659330 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4962(4) 0.0450(4) 0.6891(5) 0.0505(18) Uani 1 1 d . . . . .
C19 C 0.4469(4) 0.0964(4) 0.7025(4) 0.0424(15) Uani 1 1 d . . . . .
H19 H 0.407514 0.075641 0.715068 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4546(3) 0.1787(3) 0.6976(3) 0.0296(12) Uani 1 1 d . . . . .
C49 C 0.5139(3) 0.2097(3) 0.6804(3) 0.0243(10) Uani 1 1 d . . . . .
C22 C 0.4880(5) -0.0440(4) 0.6945(7) 0.079(3) Uani 1 1 d . . . . .
H22A H 0.480546 -0.057213 0.741375 0.119 Uiso 1 1 calc R U . . .
H22B H 0.529578 -0.070466 0.688356 0.119 Uiso 1 1 calc R U . . .
H22C H 0.448534 -0.061717 0.657394 0.119 Uiso 1 1 calc R U . . .
C23 C 0.4013(3) 0.2348(4) 0.7095(3) 0.0302(12) Uani 1 1 d . . . . .
H23A H 0.422966 0.273485 0.746578 0.036 Uiso 1 1 calc R U . . .
H23B H 0.366476 0.204943 0.727390 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3048(3) 0.3184(3) 0.6564(3) 0.0301(11) Uani 1 1 d . . . . .
H24 H 0.313266 0.330819 0.708315 0.036 Uiso 1 1 calc R U . . .
C25 C 0.2402(3) 0.2672(4) 0.6357(4) 0.0376(14) Uani 1 1 d . . . . .
H25A H 0.231488 0.253694 0.584534 0.045 Uiso 1 1 calc R U . . .
H25B H 0.247972 0.217093 0.663056 0.045 Uiso 1 1 calc R U . . .
C26 C 0.1773(4) 0.3086(4) 0.6495(5) 0.0492(17) Uani 1 1 d . . . . .
H26A H 0.183243 0.316023 0.701356 0.059 Uiso 1 1 calc R U . . .
H26B H 0.136264 0.275138 0.631778 0.059 Uiso 1 1 calc R U . . .
C27 C 0.1670(3) 0.3891(4) 0.6123(4) 0.0431(15) Uani 1 1 d . . . . .
H27A H 0.154737 0.381024 0.560102 0.052 Uiso 1 1 calc R U . . .
H27B H 0.128503 0.417234 0.625296 0.052 Uiso 1 1 calc R U . . .
C28 C 0.2312(3) 0.4396(4) 0.6327(4) 0.0355(13) Uani 1 1 d . . . . .
H28A H 0.241449 0.451423 0.684299 0.043 Uiso 1 1 calc R U . . .
H28B H 0.223426 0.490520 0.606591 0.043 Uiso 1 1 calc R U . . .
C29 C 0.2924(3) 0.3965(3) 0.6153(3) 0.0270(10) Uani 1 1 d . . . . .
H29 H 0.279117 0.382885 0.563537 0.032 Uiso 1 1 calc R U . . .
C30 C 0.3853(3) 0.4673(3) 0.7025(3) 0.0271(11) Uani 1 1 d . . . . .
H30A H 0.409245 0.421980 0.730250 0.032 Uiso 1 1 calc R U . . .
H30B H 0.347730 0.484270 0.724130 0.032 Uiso 1 1 calc R U . . .
C31 C 0.4349(3) 0.5347(3) 0.7044(3) 0.0252(10) Uani 1 1 d . . . . .
C32 C 0.4177(3) 0.6118(3) 0.7184(3) 0.0343(12) Uani 1 1 d . . . . .
H32 H 0.375636 0.620848 0.731509 0.041 Uiso 1 1 calc R U . . .
C33 C 0.4596(3) 0.6758(4) 0.7141(4) 0.0396(14) Uani 1 1 d . . . . .
C34 C 0.5212(3) 0.6602(3) 0.6949(3) 0.0329(12) Uani 1 1 d . . . . .
H34 H 0.550239 0.703321 0.690165 0.039 Uiso 1 1 calc R U . . .
C35 C 0.5417(3) 0.5829(3) 0.6823(3) 0.0240(10) Uani 1 1 d . . . . .
C36 C 0.4969(3) 0.5193(3) 0.6866(3) 0.0226(10) Uani 1 1 d . . . . .
C37 C 0.4390(4) 0.7590(4) 0.7258(5) 0.057(2) Uani 1 1 d . . . . .
H37A H 0.477966 0.787166 0.755983 0.086 Uiso 1 1 calc R U . . .
H37B H 0.400757 0.758242 0.749091 0.086 Uiso 1 1 calc R U . . .
H37C H 0.424644 0.786220 0.679849 0.086 Uiso 1 1 calc R U . . .
C38 C 0.6091(3) 0.5654(3) 0.6668(3) 0.0266(10) Uani 1 1 d . . . . .
H38A H 0.602306 0.530552 0.624534 0.032 Uiso 1 1 calc R U . . .
H38B H 0.630225 0.615436 0.655754 0.032 Uiso 1 1 calc R U . . .
C39 C 0.6892(3) 0.5843(3) 0.7840(3) 0.0261(11) Uani 1 1 d . . . . .
H39 H 0.670482 0.637950 0.768160 0.031 Uiso 1 1 calc R U . . .
C40 C 0.7660(3) 0.5867(4) 0.7901(3) 0.0336(12) Uani 1 1 d . . . . .
H40A H 0.774447 0.600947 0.743377 0.040 Uiso 1 1 calc R U . . .
H40B H 0.785617 0.533341 0.803079 0.040 Uiso 1 1 calc R U . . .
C41 C 0.8023(4) 0.6466(5) 0.8459(3) 0.0454(16) Uani 1 1 d . . . . .
H41A H 0.785003 0.700577 0.831717 0.055 Uiso 1 1 calc R U . . .
H41B H 0.852180 0.645733 0.849042 0.055 Uiso 1 1 calc R U . . .
C42 C 0.7892(4) 0.6262(5) 0.9185(3) 0.0520(19) Uani 1 1 d . . . . .
H42A H 0.808918 0.573502 0.934007 0.062 Uiso 1 1 calc R U . . .
H42B H 0.811985 0.665840 0.954117 0.062 Uiso 1 1 calc R U . . .
C43 C 0.7131(4) 0.6255(5) 0.9142(3) 0.0442(16) Uani 1 1 d . . . . .
H43A H 0.694675 0.679754 0.903588 0.053 Uiso 1 1 calc R U . . .
H43B H 0.705596 0.609803 0.961029 0.053 Uiso 1 1 calc R U . . .
C44 C 0.6734(3) 0.5680(4) 0.8565(3) 0.0289(11) Uani 1 1 d . . . . .
H44 H 0.687098 0.512319 0.871203 0.035 Uiso 1 1 calc R U . . .
C45 C 0.5697(3) 0.5590(3) 0.9126(3) 0.0347(12) Uani 1 1 d . . . . .
H45A H 0.589649 0.596880 0.951073 0.042 Uiso 1 1 calc R U . . .
H45B H 0.519547 0.568440 0.898856 0.042 Uiso 1 1 calc R U . . .
O4 O 0.65227(17) 0.3866(2) 0.63357(17) 0.0259(8) Uani 1 1 d . . . . .
O5 O 0.55576(15) 0.3691(3) 0.54893(16) 0.0245(6) Uani 1 1 d . . . . .
O6 O 0.65481(16) 0.3685(3) 0.52011(17) 0.0276(7) Uani 1 1 d . . . . .
C46 C 0.6228(2) 0.3752(3) 0.5696(2) 0.0231(9) Uani 1 1 d . . . . .
O1W O 0.7285(2) 0.3836(3) 0.7966(2) 0.0397(10) Uani 1 1 d . . . . .
H1WA H 0.753902 0.378016 0.768206 0.060 Uiso 1 1 d R U . . .
H1WB H 0.751971 0.366477 0.835646 0.060 Uiso 1 1 d R U . . .
O10W O 0.3148(3) 0.9163(5) 0.7112(5) 0.088(2) Uani 1 1 d . . . . .
H10C H 0.307472 0.877557 0.683028 0.132 Uiso 1 1 d R U . . .
H10D H 0.299712 0.955646 0.685685 0.132 Uiso 1 1 d R U . . .
O2W O 0.4462(2) 0.2291(2) 0.5326(2) 0.0284(8) Uani 0.5 1 d . . P A 1
H2W1 H 0.482507 0.220878 0.519333 0.043 Uiso 0.5 1 d R U P A 1
H2W2 H 0.412296 0.223770 0.497748 0.043 Uiso 0.5 1 d R U P A 1
O11W O 0.7703(9) 0.5442(10) 0.6121(7) 0.120(5) Uani 0.7 1 d . . P B 1
H11C H 0.746569 0.515125 0.631992 0.180 Uiso 0.7 1 d R U P B 1
H11D H 0.742320 0.562852 0.576435 0.180 Uiso 0.7 1 d R U P B 1
O3M O 0.8517(7) 0.6124(8) 0.5281(7) 0.072(4) Uani 0.5 1 d D U P C 1
H3M H 0.824413 0.598642 0.552625 0.108 Uiso 0.5 1 d R U P C 1
C3M C 0.8903(11) 0.5425(9) 0.5147(11) 0.090(7) Uani 0.5 1 d D U P C 1
H3MA H 0.931241 0.536082 0.553761 0.135 Uiso 0.5 1 d R U P C 1
H3MB H 0.904099 0.549657 0.469888 0.135 Uiso 0.5 1 d R U P C 1
H3MC H 0.861389 0.495264 0.511547 0.135 Uiso 0.5 1 d R U P C 1
O7 O 0.4462(2) 0.2291(2) 0.5326(2) 0.0284(8) Uani 0.5 1 d . . P A 2
O8 O 0.4385(8) 0.1043(6) 0.5014(7) 0.063(3) Uani 0.5 1 d . . P A 2
O9 O 0.3520(7) 0.1617(9) 0.5299(7) 0.058(3) Uani 0.5 1 d . . P A 2
N6 N 0.4127(6) 0.1660(7) 0.5216(6) 0.038(3) Uani 0.5 1 d . . P A 2
O3W O 0.4468(2) 0.5056(2) 0.5322(2) 0.0303(8) Uani 0.5 1 d . . P A 1
H3W1 H 0.476792 0.509900 0.508737 0.046 Uiso 0.5 1 d R U P A 1
H3W2 H 0.408004 0.515550 0.505668 0.046 Uiso 0.5 1 d R U P A 1
O10 O 0.4468(2) 0.5056(2) 0.5322(2) 0.0303(8) Uani 0.5 1 d . . P A 2
O11 O 0.4391(6) 0.6313(6) 0.5021(6) 0.053(3) Uani 0.5 1 d . . P A 2
O12 O 0.3506(6) 0.5711(8) 0.5210(7) 0.057(3) Uani 0.5 1 d . . P A 2
N7 N 0.4125(6) 0.5717(6) 0.5211(5) 0.031(2) Uani 0.5 1 d . . P A 2
O8W O 0.2940(16) 0.848(2) 0.5867(18) 0.084(10) Uiso 0.25 1 d . . P D 2
O9W O 0.2604(6) 0.6527(8) 0.5787(6) 0.060(3) Uani 0.5 1 d . . P E 2
H9WA H 0.225064 0.652737 0.546884 0.091 Uiso 0.5 1 d R U P E 2
H9WB H 0.284775 0.615697 0.572770 0.091 Uiso 0.5 1 d R U P E 2
O11X O 0.750(2) 0.529(3) 0.573(3) 0.117(14) Uiso 0.25 1 d . . P F 2
H11E H 0.716104 0.541664 0.537711 0.176 Uiso 0.25 1 d R U P F 2
H11F H 0.786494 0.544372 0.559674 0.176 Uiso 0.25 1 d R U P F 2
O5M O 0.3911(8) 0.7790(10) 0.5362(9) 0.091(4) Uani 0.5 1 d D U P G -2
H5M H 0.379904 0.747841 0.501575 0.137 Uiso 0.5 1 calc R U P G -2
C5M C 0.4564(11) 0.8134(16) 0.5372(16) 0.122(10) Uani 0.5 1 d D U P G -2
H5MA H 0.465252 0.809362 0.489732 0.183 Uiso 0.5 1 calc R U P G -2
H5MB H 0.492250 0.785121 0.571597 0.183 Uiso 0.5 1 calc R U P G -2
H5MC H 0.456295 0.869334 0.550884 0.183 Uiso 0.5 1 calc R U P G -2
O13 O 0.5717(15) 0.7406(14) 0.8758(14) 0.078(9) Uani 0.5 1 d . . P H 1
O14 O 0.5912(8) 0.8695(10) 0.8588(8) 0.100(5) Uani 0.5 1 d . . P H 1
O15 O 0.6398(12) 0.7829(12) 0.8095(9) 0.114(7) Uani 0.5 1 d . . P H 1
N8 N 0.6009(10) 0.8014(8) 0.8465(9) 0.074(5) Uani 0.5 1 d . . P H 1
O1M O 0.7701(3) 0.3368(4) 0.9323(3) 0.0408(14) Uani 0.75 1 d . . P I 1
H1M H 0.796983 0.298713 0.946000 0.061 Uiso 0.75 1 d R U P I 1
C1M C 0.7692(5) 0.3858(6) 0.9906(5) 0.049(2) Uani 0.75 1 d . . P I 1
H1MA H 0.810532 0.418885 1.001312 0.073 Uiso 0.75 1 calc R U P I 1
H1MB H 0.768115 0.352941 1.032025 0.073 Uiso 0.75 1 calc R U P I 1
H1MC H 0.728461 0.419721 0.979096 0.073 Uiso 0.75 1 calc R U P I 1
O2M O 0.3735(5) 0.7304(6) 0.9706(5) 0.048(2) Uani 0.5 1 d D U P J 1
H2M H 0.391312 0.756727 1.007183 0.072 Uiso 0.5 1 d R U P J 1
C2M C 0.4200(9) 0.7165(13) 0.9317(9) 0.073(5) Uani 0.5 1 d D U P J 1
H2MB H 0.445684 0.765236 0.928441 0.110 Uiso 0.5 1 calc R U P J 1
H2MC H 0.396249 0.699213 0.883773 0.110 Uiso 0.5 1 calc R U P J 1
H2MD H 0.451866 0.674975 0.954651 0.110 Uiso 0.5 1 calc R U P J 1
O4M O 0.2766(5) 0.8030(7) 0.6013(6) 0.069(3) Uani 0.6 1 d D U P K 1
H4M H 0.240592 0.823077 0.576187 0.104 Uiso 0.6 1 calc R U P K 1
C4M C 0.2857(14) 0.7262(9) 0.5757(12) 0.113(7) Uani 0.6 1 d D U P K 1
H4MA H 0.250548 0.716335 0.531778 0.170 Uiso 0.6 1 calc R U P K 1
H4MB H 0.281481 0.686775 0.611581 0.170 Uiso 0.6 1 calc R U P K 1
H4MC H 0.331267 0.722303 0.566054 0.170 Uiso 0.6 1 calc R U P K 1
O6M O 0.475(4) 0.892(5) 0.936(4) 0.11(3) Uiso 0.1 1 d D . P L 1
H6M H 0.492905 0.853443 0.918962 0.161 Uiso 0.1 1 calc R U P L 1
C6M C 0.432(5) 0.939(6) 0.878(5) 0.07(2) Uiso 0.1 1 d D . P L 1
H6MA H 0.389028 0.952595 0.889808 0.098 Uiso 0.1 1 calc R U P L 1
H6MB H 0.422668 0.907803 0.833714 0.098 Uiso 0.1 1 calc R U P L 1
H6MC H 0.456710 0.987478 0.871158 0.098 Uiso 0.1 1 calc R U P L 1
O4W O 0.5612(19) 0.7347(17) 0.8695(16) 0.106(12) Uani 0.5 1 d . . P M 2
H4WA H 0.577599 0.755375 0.835836 0.159 Uiso 0.5 1 d R U P M 2
H4WB H 0.543371 0.770624 0.885230 0.159 Uiso 0.5 1 d R U P M 2
O5W O 0.641(3) 0.866(5) 0.813(3) 0.067(13) Uiso 0.1 1 d . . P N 2
O6W O 0.415(3) 0.765(3) 0.891(3) 0.117(15) Uani 0.2 1 d . U P O 2
O7W O 0.4090(15) 0.9202(16) 0.8398(12) 0.076(8) Uani 0.25 1 d . . P P 2
O12W O 0.786(4) 0.380(5) 0.923(4) 0.07(2) Uiso 0.1 1 d . . P Q 2
O7M O 0.532(3) 0.033(4) 0.896(4) 0.074(17) Uiso 0.1 1 d D . P R -2
H7M H 0.544960 -0.010264 0.915640 0.112 Uiso 0.1 1 d R U P R -2
C7M C 0.469(5) 0.058(9) 0.917(8) 0.11(5) Uiso 0.1 1 d D . P R -2
H7MB H 0.475458 0.110588 0.938475 0.170 Uiso 0.1 1 calc R U P R -2
H7MC H 0.458290 0.019766 0.950662 0.170 Uiso 0.1 1 calc R U P R -2
H7MA H 0.430602 0.059665 0.874153 0.170 Uiso 0.1 1 calc R U P R -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 O1 2.275(4) . ?
Eu1 O2 2.322(4) . ?
Eu1 O4 2.367(3) . ?
Eu1 O3 2.378(4) . ?
Eu1 O1W 2.417(4) . ?
Eu1 N1 2.617(5) . ?
Eu1 N9 2.626(4) . ?
Eu1 N4 2.829(5) . ?
Eu1 Eu2 3.8626(10) . ?
Eu2 O3 2.372(4) . ?
Eu2 O5 2.388(3) . ?
Eu2 O2 2.430(4) . ?
Eu2 O6 2.466(3) 2_656 ?
Eu2 O7 2.472(4) . ?
Eu2 O2W 2.472(4) . ?
Eu2 O5 2.481(3) 2_656 ?
Eu2 O10 2.540(4) . ?
Eu2 O3W 2.540(4) . ?
Eu2 N3 2.591(5) . ?
Eu2 N2 2.702(5) . ?
Eu2 C46 2.906(5) 2_656 ?
O1 C2 1.338(6) . ?
O2 C49 1.346(6) . ?
O3 C36 1.349(6) . ?
N1 C14 1.485(7) . ?
N1 C15 1.495(7) . ?
N1 H1 1.0000 . ?
N2 C24 1.487(7) . ?
N2 C23 1.487(7) . ?
N2 H2 1.0000 . ?
N3 C29 1.480(7) . ?
N3 C30 1.484(7) . ?
N3 H3 1.0000 . ?
N4 C38 1.476(7) . ?
N4 C39 1.495(7) . ?
N4 H4 1.0000 . ?
N5 C44 1.482(8) . ?
N5 C45 1.504(7) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N9 C9 1.485(7) . ?
N9 C1 1.503(7) . ?
N9 H9N 1.0000 . ?
C1 C7 1.496(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.409(7) . ?
C2 C7 1.411(8) . ?
C3 C4 1.394(7) . ?
C3 C45 1.484(8) . ?
C4 C5 1.381(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.409(8) . ?
C5 C8 1.515(7) . ?
C6 C7 1.403(7) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.523(8) . ?
C9 C14 1.544(8) . ?
C9 H9 1.0000 . ?
C10 C11 1.526(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.517(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.528(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.518(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 1.0000 . ?
C15 C16 1.489(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.397(8) . ?
C16 C49 1.403(8) . ?
C17 C18 1.385(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(10) . ?
C18 C22 1.516(9) . ?
C19 C20 1.401(8) . ?
C19 H19 0.9500 . ?
C20 C49 1.413(8) . ?
C20 C23 1.487(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.528(7) . ?
C24 C25 1.529(8) . ?
C24 H24 1.0000 . ?
C25 C26 1.522(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.529(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.516(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.535(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 1.0000 . ?
C30 C31 1.506(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.389(8) . ?
C31 C36 1.395(7) . ?
C32 C33 1.386(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(10) . ?
C33 C37 1.496(9) . ?
C34 C35 1.406(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.415(7) . ?
C35 C38 1.486(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.520(8) . ?
C39 C44 1.537(7) . ?
C39 H39 1.0000 . ?
C40 C41 1.529(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.530(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.510(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.549(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O4 C46 1.253(6) . ?
O5 C46 1.313(6) . ?
O6 C46 1.281(6) . ?
O1W H1WA 0.8399 . ?
O1W H1WB 0.8400 . ?
O10W H10C 0.8403 . ?
O10W H10D 0.8396 . ?
O2W H2W1 0.8401 . ?
O2W H2W2 0.8401 . ?
O11W H11C 0.8400 . ?
O11W H11D 0.8400 . ?
O3M C3M 1.467(13) . ?
O3M H3M 0.8398 . ?
C3M H3MA 0.9797 . ?
C3M H3MB 0.9804 . ?
C3M H3MC 0.9794 . ?
O7 N6 1.250(13) . ?
O8 N6 1.266(16) . ?
O9 N6 1.269(17) . ?
O3W H3W1 0.8400 . ?
O3W H3W2 0.8401 . ?
O10 N7 1.301(11) . ?
O11 N7 1.236(15) . ?
O12 N7 1.242(16) . ?
O9W H9WA 0.8200 . ?
O9W H9WB 0.8187 . ?
O11X H11E 0.8700 . ?
O11X H11F 0.8695 . ?
O5M C5M 1.429(14) . ?
O5M H5M 0.8400 . ?
C5M H5MA 0.9800 . ?
C5M H5MB 0.9800 . ?
C5M H5MC 0.9800 . ?
O13 N8 1.37(4) . ?
O14 N8 1.20(2) . ?
O15 N8 1.22(3) . ?
O1M C1M 1.401(10) . ?
O1M H1M 0.8402 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
O2M C2M 1.355(12) . ?
O2M H2M 0.8400 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
C2M H2MD 0.9800 . ?
O4M C4M 1.413(7) . ?
O4M H4M 0.8400 . ?
C4M H4MA 0.9800 . ?
C4M H4MB 0.9800 . ?
C4M H4MC 0.9800 . ?
O6M C6M 1.48(3) . ?
O6M H6M 0.8400 . ?
C6M H6MA 0.9800 . ?
C6M H6MB 0.9800 . ?
C6M H6MC 0.9800 . ?
O4W H4WA 0.8718 . ?
O4W H4WB 0.8004 . ?
O7M C7M 1.47(3) . ?
O7M H7M 0.8401 . ?
C7M H7MB 0.9800 . ?
C7M H7MC 0.9800 . ?
C7M H7MA 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O2 103.07(14) . . ?
O1 Eu1 O4 149.71(13) . . ?
O2 Eu1 O4 92.45(13) . . ?
O1 Eu1 O3 77.28(13) . . ?
O2 Eu1 O3 68.09(11) . . ?
O4 Eu1 O3 84.88(13) . . ?
O1 Eu1 O1W 95.93(15) . . ?
O2 Eu1 O1W 149.04(14) . . ?
O4 Eu1 O1W 82.69(14) . . ?
O3 Eu1 O1W 141.00(14) . . ?
O1 Eu1 N1 138.64(14) . . ?
O2 Eu1 N1 75.04(14) . . ?
O4 Eu1 N1 70.30(13) . . ?
O3 Eu1 N1 134.23(13) . . ?
O1W Eu1 N1 74.54(14) . . ?
O1 Eu1 N9 73.54(13) . . ?
O2 Eu1 N9 88.56(14) . . ?
O4 Eu1 N9 133.49(13) . . ?
O3 Eu1 N9 137.04(14) . . ?
O1W Eu1 N9 73.54(15) . . ?
N1 Eu1 N9 65.13(14) . . ?
O1 Eu1 N4 82.16(14) . . ?
O2 Eu1 N4 138.03(13) . . ?
O4 Eu1 N4 69.17(13) . . ?
O3 Eu1 N4 72.79(13) . . ?
O1W Eu1 N4 68.23(14) . . ?
N1 Eu1 N4 127.30(15) . . ?
N9 Eu1 N4 131.76(13) . . ?
O1 Eu1 Eu2 101.56(10) . . ?
O2 Eu1 Eu2 36.57(9) . . ?
O4 Eu1 Eu2 75.78(8) . . ?
O3 Eu1 Eu2 35.53(9) . . ?
O1W Eu1 Eu2 158.36(11) . . ?
N1 Eu1 Eu2 99.72(10) . . ?
N9 Eu1 Eu2 123.64(10) . . ?
N4 Eu1 Eu2 101.46(9) . . ?
O3 Eu2 O5 78.26(13) . . ?
O3 Eu2 O2 66.46(10) . . ?
O5 Eu2 O2 78.05(13) . . ?
O3 Eu2 O6 142.37(14) . 2_656 ?
O5 Eu2 O6 116.05(10) . 2_656 ?
O2 Eu2 O6 147.51(14) . 2_656 ?
O3 Eu2 O7 139.45(13) . . ?
O5 Eu2 O7 82.08(14) . . ?
O2 Eu2 O7 74.99(13) . . ?
O6 Eu2 O7 78.18(14) 2_656 . ?
O3 Eu2 O2W 139.45(13) . . ?
O5 Eu2 O2W 82.08(14) . . ?
O2 Eu2 O2W 74.99(13) . . ?
O6 Eu2 O2W 78.18(14) 2_656 . ?
O3 Eu2 O5 128.33(13) . 2_656 ?
O5 Eu2 O5 63.46(12) . 2_656 ?
O2 Eu2 O5 130.30(13) . 2_656 ?
O6 Eu2 O5 52.60(10) 2_656 2_656 ?
O2W Eu2 O5 69.86(14) . 2_656 ?
O3 Eu2 O10 72.71(13) . . ?
O5 Eu2 O10 79.07(14) . . ?
O2 Eu2 O10 136.28(13) . . ?
O6 Eu2 O10 76.20(14) 2_656 . ?
O7 Eu2 O10 137.09(10) . . ?
O5 Eu2 O10 67.24(14) 2_656 . ?
O3 Eu2 O3W 72.71(13) . . ?
O5 Eu2 O3W 79.07(14) . . ?
O2 Eu2 O3W 136.28(13) . . ?
O6 Eu2 O3W 76.20(14) 2_656 . ?
O2W Eu2 O3W 137.09(10) . . ?
O5 Eu2 O3W 67.24(14) 2_656 . ?
O3 Eu2 N3 76.18(13) . . ?
O5 Eu2 N3 146.86(15) . . ?
O2 Eu2 N3 109.92(14) . . ?
O6 Eu2 N3 75.03(13) 2_656 . ?
O7 Eu2 N3 130.93(14) . . ?
O2W Eu2 N3 130.93(14) . . ?
O5 Eu2 N3 119.57(13) 2_656 . ?
O10 Eu2 N3 73.45(14) . . ?
O3W Eu2 N3 73.45(14) . . ?
O3 Eu2 N2 104.47(14) . . ?
O5 Eu2 N2 144.49(14) . . ?
O2 Eu2 N2 71.24(14) . . ?
O6 Eu2 N2 83.77(13) 2_656 . ?
O7 Eu2 N2 73.22(14) . . ?
O2W Eu2 N2 73.22(14) . . ?
O5 Eu2 N2 126.97(14) 2_656 . ?
O10 Eu2 N2 136.08(14) . . ?
O3W Eu2 N2 136.08(14) . . ?
N3 Eu2 N2 63.70(13) . . ?
O3 Eu2 C46 140.40(14) . 2_656 ?
O5 Eu2 C46 90.12(12) . 2_656 ?
O2 Eu2 C46 147.99(14) . 2_656 ?
O6 Eu2 C46 25.96(11) 2_656 2_656 ?
O7 Eu2 C46 73.96(14) . 2_656 ?
O2W Eu2 C46 73.96(14) . 2_656 ?
O5 Eu2 C46 26.75(12) 2_656 2_656 ?
O10 Eu2 C46 67.93(14) . 2_656 ?
O3W Eu2 C46 67.93(14) . 2_656 ?
N3 Eu2 C46 96.28(14) . 2_656 ?
N2 Eu2 C46 106.59(14) . 2_656 ?
C2 O1 Eu1 136.6(3) . . ?
C49 O2 Eu1 128.0(3) . . ?
C49 O2 Eu2 122.1(3) . . ?
Eu1 O2 Eu2 108.73(15) . . ?
C36 O3 Eu2 123.8(3) . . ?
C36 O3 Eu1 127.3(3) . . ?
Eu2 O3 Eu1 108.83(14) . . ?
C14 N1 C15 114.7(4) . . ?
C14 N1 Eu1 115.4(3) . . ?
C15 N1 Eu1 114.0(3) . . ?
C14 N1 H1 103.5 . . ?
C15 N1 H1 103.5 . . ?
Eu1 N1 H1 103.5 . . ?
C24 N2 C23 108.9(4) . . ?
C24 N2 Eu2 116.6(3) . . ?
C23 N2 Eu2 116.8(3) . . ?
C24 N2 H2 104.3 . . ?
C23 N2 H2 104.3 . . ?
Eu2 N2 H2 104.3 . . ?
C29 N3 C30 114.9(4) . . ?
C29 N3 Eu2 109.8(3) . . ?
C30 N3 Eu2 110.4(3) . . ?
C29 N3 H3 107.1 . . ?
C30 N3 H3 107.1 . . ?
Eu2 N3 H3 107.1 . . ?
C38 N4 C39 112.2(4) . . ?
C38 N4 Eu1 108.0(3) . . ?
C39 N4 Eu1 132.0(3) . . ?
C38 N4 H4 99.1 . . ?
C39 N4 H4 99.1 . . ?
Eu1 N4 H4 99.1 . . ?
C44 N5 C45 119.2(5) . . ?
C44 N5 H5A 107.5 . . ?
C45 N5 H5A 107.5 . . ?
C44 N5 H5B 107.5 . . ?
C45 N5 H5B 107.5 . . ?
H5A N5 H5B 107.0 . . ?
C9 N9 C1 113.0(4) . . ?
C9 N9 Eu1 117.9(3) . . ?
C1 N9 Eu1 109.2(3) . . ?
C9 N9 H9N 105.2 . . ?
C1 N9 H9N 105.2 . . ?
Eu1 N9 H9N 105.2 . . ?
C7 C1 N9 109.8(5) . . ?
C7 C1 H1A 109.7 . . ?
N9 C1 H1A 109.7 . . ?
C7 C1 H1B 109.7 . . ?
N9 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
O1 C2 C3 121.1(5) . . ?
O1 C2 C7 120.0(5) . . ?
C3 C2 C7 118.9(5) . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 C45 119.4(5) . . ?
C2 C3 C45 120.7(5) . . ?
C5 C4 C3 122.5(5) . . ?
C5 C4 H4A 118.8 . . ?
C3 C4 H4A 118.8 . . ?
C4 C5 C6 118.2(5) . . ?
C4 C5 C8 121.8(6) . . ?
C6 C5 C8 120.0(6) . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 120.1(5) . . ?
C6 C7 C1 120.6(5) . . ?
C2 C7 C1 119.3(5) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N9 C9 C10 111.8(5) . . ?
N9 C9 C14 108.6(5) . . ?
C10 C9 C14 110.3(5) . . ?
N9 C9 H9 108.7 . . ?
C10 C9 H9 108.7 . . ?
C14 C9 H9 108.7 . . ?
C9 C10 C11 112.8(5) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 111.2(6) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 109.4(6) . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 111.5(5) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N1 C14 C13 116.4(5) . . ?
N1 C14 C9 110.3(4) . . ?
C13 C14 C9 110.8(5) . . ?
N1 C14 H14 106.2 . . ?
C13 C14 H14 106.2 . . ?
C9 C14 H14 106.2 . . ?
C16 C15 N1 111.5(4) . . ?
C16 C15 H15A 109.3 . . ?
N1 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
N1 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C49 118.1(5) . . ?
C17 C16 C15 122.1(5) . . ?
C49 C16 C15 119.8(5) . . ?
C18 C17 C16 122.9(6) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C17 C18 C19 118.6(6) . . ?
C17 C18 C22 120.6(7) . . ?
C19 C18 C22 120.8(7) . . ?
C18 C19 C20 120.9(6) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C49 119.6(5) . . ?
C19 C20 C23 121.7(6) . . ?
C49 C20 C23 118.6(5) . . ?
O2 C49 C16 121.3(5) . . ?
O2 C49 C20 118.8(5) . . ?
C16 C49 C20 119.9(5) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 N2 112.9(5) . . ?
C20 C23 H23A 109.0 . . ?
N2 C23 H23A 109.0 . . ?
C20 C23 H23B 109.0 . . ?
N2 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N2 C24 C29 110.1(4) . . ?
N2 C24 C25 113.0(5) . . ?
C29 C24 C25 109.2(5) . . ?
N2 C24 H24 108.1 . . ?
C29 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
C26 C25 C24 112.4(5) . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 110.4(5) . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 111.4(6) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 110.6(5) . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
N3 C29 C24 110.2(4) . . ?
N3 C29 C28 115.4(4) . . ?
C24 C29 C28 109.4(5) . . ?
N3 C29 H29 107.2 . . ?
C24 C29 H29 107.2 . . ?
C28 C29 H29 107.2 . . ?
N3 C30 C31 109.3(4) . . ?
N3 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
N3 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C36 120.2(5) . . ?
C32 C31 C30 121.1(5) . . ?
C36 C31 C30 118.5(5) . . ?
C33 C32 C31 122.3(6) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 117.3(5) . . ?
C32 C33 C37 121.8(6) . . ?
C34 C33 C37 120.8(6) . . ?
C33 C34 C35 122.3(5) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C36 118.4(5) . . ?
C34 C35 C38 122.5(5) . . ?
C36 C35 C38 119.0(5) . . ?
O3 C36 C31 120.6(5) . . ?
O3 C36 C35 120.0(5) . . ?
C31 C36 C35 119.4(5) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C35 111.0(4) . . ?
N4 C38 H38A 109.4 . . ?
C35 C38 H38A 109.4 . . ?
N4 C38 H38B 109.4 . . ?
C35 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
N4 C39 C40 110.2(5) . . ?
N4 C39 C44 113.0(4) . . ?
C40 C39 C44 111.3(5) . . ?
N4 C39 H39 107.4 . . ?
C40 C39 H39 107.4 . . ?
C44 C39 H39 107.4 . . ?
C39 C40 C41 112.0(5) . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 C42 110.1(5) . . ?
C40 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.2 . . ?
C43 C42 C41 110.3(6) . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 C44 112.5(6) . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
N5 C44 C39 109.0(5) . . ?
N5 C44 C43 109.7(5) . . ?
C39 C44 C43 111.3(5) . . ?
N5 C44 H44 108.9 . . ?
C39 C44 H44 108.9 . . ?
C43 C44 H44 108.9 . . ?
C3 C45 N5 115.1(5) . . ?
C3 C45 H45A 108.5 . . ?
N5 C45 H45A 108.5 . . ?
C3 C45 H45B 108.5 . . ?
N5 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C46 O4 Eu1 128.9(3) . . ?
C46 O5 Eu2 148.5(3) . . ?
C46 O5 Eu2 95.0(2) . 2_656 ?
Eu2 O5 Eu2 116.44(12) . 2_656 ?
C46 O6 Eu2 96.6(3) . 2_656 ?
O4 C46 O6 123.4(4) . . ?
O4 C46 O5 121.2(4) . . ?
O6 C46 O5 115.3(4) . . ?
O4 C46 Eu2 174.5(4) . 2_656 ?
O6 C46 Eu2 57.4(2) . 2_656 ?
O5 C46 Eu2 58.3(2) . 2_656 ?
Eu1 O1W H1WA 111.0 . . ?
Eu1 O1W H1WB 132.7 . . ?
H1WA O1W H1WB 104.7 . . ?
H10C O10W H10D 104.6 . . ?
Eu2 O2W H2W1 109.4 . . ?
Eu2 O2W H2W2 109.4 . . ?
H2W1 O2W H2W2 109.5 . . ?
H11C O11W H11D 104.7 . . ?
C3M O3M H3M 108.9 . . ?
O3M C3M H3MA 109.5 . . ?
O3M C3M H3MB 109.4 . . ?
H3MA C3M H3MB 109.5 . . ?
O3M C3M H3MC 109.5 . . ?
H3MA C3M H3MC 109.5 . . ?
H3MB C3M H3MC 109.5 . . ?
N6 O7 Eu2 144.3(6) . . ?
O7 N6 O8 120.6(12) . . ?
O7 N6 O9 121.4(12) . . ?
O8 N6 O9 118.0(13) . . ?
Eu2 O3W H3W1 109.5 . . ?
Eu2 O3W H3W2 109.4 . . ?
H3W1 O3W H3W2 109.5 . . ?
N7 O10 Eu2 144.6(5) . . ?
O11 N7 O12 120.8(12) . . ?
O11 N7 O10 119.6(11) . . ?
O12 N7 O10 118.9(10) . . ?
H9WA O9W H9WB 109.5 . . ?
H11E O11X H11F 104.5 . . ?
C5M O5M H5M 109.5 . . ?
O5M C5M H5MA 109.5 . . ?
O5M C5M H5MB 109.5 . . ?
H5MA C5M H5MB 109.5 . . ?
O5M C5M H5MC 109.5 . . ?
H5MA C5M H5MC 109.5 . . ?
H5MB C5M H5MC 109.5 . . ?
O14 N8 O15 121(2) . . ?
O14 N8 O13 122(2) . . ?
O15 N8 O13 116.8(18) . . ?
C1M O1M H1M 109.2 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C2M O2M H2M 110.5 . . ?
O2M C2M H2MB 109.5 . . ?
O2M C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
O2M C2M H2MD 109.5 . . ?
H2MB C2M H2MD 109.5 . . ?
H2MC C2M H2MD 109.5 . . ?
C4M O4M H4M 109.5 . . ?
O4M C4M H4MA 109.5 . . ?
O4M C4M H4MB 109.5 . . ?
H4MA C4M H4MB 109.5 . . ?
O4M C4M H4MC 109.5 . . ?
H4MA C4M H4MC 109.5 . . ?
H4MB C4M H4MC 109.5 . . ?
C6M O6M H6M 109.5 . . ?
O6M C6M H6MA 109.5 . . ?
O6M C6M H6MB 109.5 . . ?
H6MA C6M H6MB 109.5 . . ?
O6M C6M H6MC 109.5 . . ?
H6MA C6M H6MC 109.5 . . ?
H6MB C6M H6MC 109.5 . . ?
H4WA O4W H4WB 105.4 . . ?
C7M O7M H7M 109.1 . . ?
O7M C7M H7MB 109.5 . . ?
O7M C7M H7MC 109.5 . . ?
H7MB C7M H7MC 109.5 . . ?
O7M C7M H7MA 109.5 . . ?
H7MB C7M H7MA 109.5 . . ?
H7MC C7M H7MA 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O9^b 1.00 1.99 2.920(13) 153.8 . yes
N3 H3 O12^b 1.00 2.02 2.973(13) 157.5 . yes
N5 H5A O1 0.91 2.10 2.706(6) 122.9 . yes
N5 H5B O13^a 0.91 2.11 2.88(2) 142.8 . yes
N5 H5B O4W^b 0.91 2.03 2.82(3) 144.4 . yes
N9 H9N O1M^a 1.00 2.16 3.139(8) 165.3 . yes
O1W H1WA O10W 0.84 1.95 2.725(9) 153.9 3_545 yes
O1W H1WB O1M^a 0.84 1.89 2.679(7) 156.5 . yes
O1W H1WB O12W^b 0.84 1.68 2.45(8) 149.7 . yes
O2W^a H2W1^a O7^b 0.84 1.94 2.751(8) 161.4 2_656 yes
O3W^a H3W1^a O10^b 0.84 1.89 2.721(9) 169.5 2_656 yes
O4W^b H4WA^b O5W^b 0.87 2.36 3.09(8) 140.9 . yes
O9W^b H9WA^b O9^b 0.82 1.88 2.693(19) 174.1 4_556 yes
O9W^b H9WB^b O12^b 0.82 1.99 2.720(16) 148.4 . yes
O10W H10C O8W^b 0.84 1.89 2.61(3) 143.9 . yes
O10W H10C O4M^a 0.84 2.00 2.826(12) 167.0 . yes
O10W H10D O11W^a 0.84 2.05 2.883(18) 171.0 3_455 yes
O11X^b H11E^b O12^b 0.87 1.61 2.48(5) 173.4 2_656 yes
O1M^a H1M^a O2M^a 0.84 1.89 2.710(10) 165.7 3_545 yes
O2M^a H2M^a O13^a 0.84 2.23 2.92(3) 139.9 2_657 yes
C2M^a H2MB^a O6M^a 0.98 2.21 3.15(9) 160.5 . yes
O3M^a H3M^a O11W^a 0.84 1.99 2.81(2) 167.7 . yes
O4M^a H4M^a O4 0.84 2.55 3.061(10) 120.8 3_455 yes
O4M^a H4M^a O6 0.84 1.96 2.798(9) 178.0 3_455 yes
O5M^b H5M^b O11^b 0.84 2.30 2.809(19) 119.6 . yes
C26 H26A O15^a 0.99 2.52 3.388(19) 146.6 3_445 yes
C27 H27A O5M^b 0.99 2.54 3.386(18) 143.1 4_546 yes
C29 H29 O6 1.00 2.34 3.092(6) 131.2 2_656 yes
C37 H37A O4W^b 0.98 2.58 3.26(3) 127.2 . yes
C43 H43A O15^a 0.99 2.57 3.45(2) 148.1 . yes

_refine_diff_density_max         0.612
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.105



# start Validation Reply Form
_vrf_PLAT430_wydr11eua           
;
PROBLEM:  Short Inter D...A Contact  O6       ..O8W      .       2.80 Ang.  
                                             1/2+x,-1/2+y,z  =      3_545 Check 
RESPONSE:
Hydrogen bond between O6 and O8W atoms should be considered. However,  
H-atomes of the water molecule with O8W O-atom were not found in the difference 
Fourier map, due to their too small occupancies (25 %).
;
# end Validation Reply Form

####################################################################### 
# 
# 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_wydrsm2a
_database_code_depnum_ccdc_archive 'CCDC 2267814'
loop_
_audit_author_name
_audit_author_address
'Karol Wydra'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2023-07-28 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Sm4, (C45 H64 N6 O3)2, (C O3)2, (N O3)2, (H2 O)4], (N O3)2, 5.4(C H4 O), 6(H2 O)'
_chemical_formula_sum            'C97.40 H169.60 N16 O39.40 Sm4'
_chemical_formula_weight         2796.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   19.801(4)
_cell_length_b                   16.681(3)
_cell_length_c                   19.381(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.09(2)
_cell_angle_gamma                90
_cell_volume                     6209(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35175
_cell_measurement_theta_min      2.3710
_cell_measurement_theta_max      75.2100

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             2858
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    14.676
_shelx_estimated_absorpt_T_min   0.141
_shelx_estimated_absorpt_T_max   0.322
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.090
_exptl_absorpt_correction_T_max  0.409
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            57173
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.350
_diffrn_reflns_theta_max         75.612
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12550
_reflns_number_gt                12060
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_max     0.960
_reflns_Friedel_fraction_full    0.995

_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       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
For the H-bonds between atoms, that were assigned to different PARTs, 
the RTAB instructions were utilized:

'RTAB HBOND H2A O9A
RTAB HBOND N2A H2A O9A
RTAB HBOND N2A O9A
RTAB HBOND H2A O6W
RTAB HBOND N2A H2A O6W
RTAB HBOND N2A O6W
RTAB HBOND H2B O9B
RTAB HBOND N2B H2B O9B
RTAB HBOND N2B O9B
RTAB HBOND H2B O6X
RTAB HBOND N2B H2B O6X
RTAB HBOND N2B O6X
RTAB HBOND H2W1 O7A_$1
RTAB HBOND O2W H2W1 O7A_$1
RTAB HBOND O2W O7A_$1
RTAB HBOND H2W1 O7B_$1
RTAB HBOND O2W H2W1 O7B_$1
RTAB HBOND O2W O7B_$1
RTAB HBOND H3W2 O10_$1
RTAB HBOND O3W H3W2 O10_$1
RTAB HBOND O3W O10_$1'

The obtained distances and angles values for given 
H-bonds were added to the H-bonds list in the CIF file:

'N2A^e H2A^e O9A^b 1.00 1.92 2.86(3) 156.1 . yes
N2A^e H2A^e O6W^a 1.00 2.29 3.28(3) 171.0 . yes
N2B^d H2B^d O9B^d 1.00 2.11 3.04(3) 153.9 . yes
N2B^d H2B^d O6X^c 1.00 2.41 3.39(4) 164.4 . yes
O2W^a H2W1^a O7A^b 0.84 2.08 2.80(1) 143.9 2_656 yes
O2W^a H2W1^a O7B^d 0.84 2.08 2.80(1) 143.9 2_656 yes
O3W^a H3W2^a O10^b 0.84 1.91 2.71(1) 159.1 2_656 yes'
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+11.1033P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_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 5336 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0083(19)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         12550
_refine_ls_number_parameters     885
_refine_ls_number_restraints     470
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.60594(2) 0.36766(3) 0.73799(2) 0.01989(8) Uani 1 1 d . . . . .
Sm2 Sm 0.44435(2) 0.36584(3) 0.57784(2) 0.01866(8) Uani 1 1 d . . . . .
O1 O 0.5631(2) 0.4217(2) 0.8270(2) 0.0244(8) Uani 1 1 d . . . . .
O3 O 0.5096(2) 0.4445(2) 0.6725(2) 0.0210(8) Uani 1 1 d . . . . .
N3 N 0.3505(2) 0.4439(3) 0.6242(3) 0.0227(10) Uani 1 1 d . . . . .
H3N H 0.340815 0.494978 0.596587 0.027 Uiso 1 1 calc R U . . .
N4 N 0.6545(2) 0.5267(3) 0.7308(2) 0.0243(10) Uani 1 1 d . . . . .
H4N H 0.694292 0.515771 0.708766 0.029 Uiso 1 1 calc R U . . .
N5 N 0.5984(3) 0.5769(3) 0.8527(3) 0.0281(10) Uani 1 1 d . . . . .
H5A H 0.575372 0.544661 0.816724 0.034 Uiso 1 1 calc R U . . .
H5B H 0.587286 0.628430 0.838925 0.034 Uiso 1 1 calc R U . . .
N9 N 0.6285(2) 0.2602(3) 0.8417(2) 0.0237(9) Uani 1 1 d . . . . .
H9N H 0.669412 0.280528 0.878556 0.028 Uiso 1 1 calc R U . . .
C1 C 0.5684(3) 0.2620(3) 0.8758(3) 0.0255(11) Uani 1 1 d . . . . .
H1A H 0.566922 0.211640 0.902414 0.031 Uiso 1 1 calc R U . . .
H1B H 0.524188 0.266869 0.838846 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5739(3) 0.4106(4) 0.8972(3) 0.0229(11) Uani 1 1 d . . . . .
C3 C 0.5822(3) 0.4757(4) 0.9446(3) 0.0257(11) Uani 1 1 d . . . . .
C4 C 0.5942(3) 0.4627(4) 1.0173(3) 0.0263(11) Uani 1 1 d . . . . .
H4 H 0.600765 0.507512 1.048439 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5969(3) 0.3861(3) 1.0457(3) 0.0263(12) Uani 1 1 d . . . . .
C6 C 0.5874(3) 0.3213(4) 0.9985(3) 0.0245(11) Uani 1 1 d . . . . .
H6 H 0.588343 0.268386 1.016697 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5765(3) 0.3324(3) 0.9258(3) 0.0223(11) Uani 1 1 d . . . . .
C8 C 0.6087(3) 0.3724(5) 1.1246(3) 0.0346(12) Uani 1 1 d . . . . .
H8A H 0.656073 0.388943 1.148655 0.052 Uiso 1 1 calc R U . . .
H8B H 0.602575 0.315414 1.133724 0.052 Uiso 1 1 calc R U . . .
H8C H 0.575069 0.404052 1.142856 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6476(3) 0.1776(4) 0.8242(3) 0.0263(12) Uani 1 1 d . . . . .
H9 H 0.604703 0.148182 0.798847 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6828(4) 0.1321(4) 0.8907(4) 0.0368(15) Uani 1 1 d . . . . .
H10A H 0.648810 0.123517 0.919980 0.044 Uiso 1 1 calc R U . . .
H10B H 0.721323 0.165055 0.918872 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7121(4) 0.0501(4) 0.8753(4) 0.0439(17) Uani 1 1 d . . . . .
H11A H 0.736955 0.024833 0.920572 0.053 Uiso 1 1 calc R U . . .
H11B H 0.673240 0.014356 0.852106 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7614(4) 0.0597(5) 0.8275(4) 0.0446(18) Uani 1 1 d . . . . .
H12A H 0.777759 0.006354 0.816112 0.054 Uiso 1 1 calc R U . . .
H12B H 0.802421 0.091367 0.852222 0.054 Uiso 1 1 calc R U . . .
C13 C 0.7240(3) 0.1024(4) 0.7587(3) 0.0354(14) Uani 1 1 d . . . . .
H13A H 0.756442 0.108474 0.727359 0.042 Uiso 1 1 calc R U . . .
H13B H 0.684088 0.069470 0.733193 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6979(3) 0.1851(4) 0.7747(3) 0.0280(12) Uani 1 1 d . . . . .
H14 H 0.739578 0.215162 0.802132 0.034 Uiso 1 1 calc R U . A 4
N1A N 0.6670(2) 0.2345(3) 0.7110(2) 0.0230(9) Uani 0.472(17) 1 d D U P B 5
H1A1 H 0.708452 0.254279 0.695225 0.028 Uiso 0.472(17) 1 calc R U P B 5
N2A N 0.3591(3) 0.2769(3) 0.6380(3) 0.0259(10) Uani 0.472(17) 1 d D U P B 5
H2A H 0.339680 0.236915 0.599833 0.031 Uiso 0.472(17) 1 d R U P B 5
O2A O 0.5161(2) 0.2876(2) 0.6753(2) 0.0208(8) Uani 0.472(17) 1 d D U P B 5
C15A C 0.6254(9) 0.1920(13) 0.6474(7) 0.024(2) Uani 0.472(17) 1 d D U P B 5
H15A H 0.654396 0.148907 0.634486 0.029 Uiso 0.472(17) 1 calc R U P B 5
H15B H 0.614226 0.230299 0.607177 0.029 Uiso 0.472(17) 1 calc R U P B 5
C16A C 0.5583(6) 0.1556(7) 0.6566(6) 0.0224(19) Uani 0.472(17) 1 d D U P B 5
C17A C 0.5449(7) 0.0741(7) 0.6487(9) 0.029(2) Uani 0.472(17) 1 d D U P B 5
H17A H 0.578825 0.040719 0.636074 0.034 Uiso 0.472(17) 1 calc R U P B 5
C18A C 0.4833(7) 0.0383(7) 0.6585(10) 0.032(2) Uani 0.472(17) 1 d D U P B 5
C19A C 0.4347(7) 0.0889(7) 0.6746(10) 0.031(2) Uani 0.472(17) 1 d D U P B 5
H19A H 0.391866 0.067089 0.679931 0.037 Uiso 0.472(17) 1 calc R U P B 5
C20A C 0.4462(7) 0.1726(6) 0.6837(9) 0.025(2) Uani 0.472(17) 1 d D U P B 5
C21A C 0.5080(8) 0.2065(6) 0.6731(13) 0.022(2) Uani 0.472(17) 1 d D U P B 5
C22A C 0.4711(9) -0.0505(7) 0.6493(12) 0.048(4) Uani 0.472(17) 1 d D U P B 5
H22A H 0.433567 -0.066410 0.671353 0.073 Uiso 0.472(17) 1 calc R U P B 5
H22B H 0.513836 -0.079272 0.672111 0.073 Uiso 0.472(17) 1 calc R U P B 5
H22C H 0.457938 -0.063516 0.598491 0.073 Uiso 0.472(17) 1 calc R U P B 5
C23A C 0.3915(9) 0.2249(10) 0.6991(7) 0.026(2) Uani 0.472(17) 1 d D U P B 5
H23A H 0.412080 0.258963 0.740706 0.031 Uiso 0.472(17) 1 calc R U P B 5
H23B H 0.355100 0.191169 0.711504 0.031 Uiso 0.472(17) 1 calc R U P B 5
N1B N 0.6670(2) 0.2345(3) 0.7110(2) 0.0230(9) Uani 0.528(17) 1 d D U P B 4
H1B1 H 0.707877 0.253412 0.693750 0.028 Uiso 0.528(17) 1 calc R U P B 4
N2B N 0.3591(3) 0.2769(3) 0.6380(3) 0.0259(10) Uani 0.528(17) 1 d D U P B 4
H2B H 0.341840 0.232657 0.603311 0.031 Uiso 0.528(17) 1 calc R U P B 4
O2B O 0.5161(2) 0.2876(2) 0.6753(2) 0.0208(8) Uani 0.528(17) 1 d D U P B 4
C15B C 0.6249(8) 0.1878(12) 0.6509(6) 0.023(2) Uani 0.528(17) 1 d D U P B 4
H15C H 0.653230 0.143142 0.639437 0.028 Uiso 0.528(17) 1 calc R U P B 4
H15D H 0.611356 0.222686 0.608423 0.028 Uiso 0.528(17) 1 calc R U P B 4
C16B C 0.5602(6) 0.1545(6) 0.6687(5) 0.0216(18) Uani 0.528(17) 1 d D U P B 4
C17B C 0.5501(6) 0.0732(7) 0.6717(8) 0.027(2) Uani 0.528(17) 1 d D U P B 4
H17B H 0.583546 0.037559 0.660863 0.032 Uiso 0.528(17) 1 calc R U P B 4
C18B C 0.4911(6) 0.0418(6) 0.6906(9) 0.033(2) Uani 0.528(17) 1 d D U P B 4
C19B C 0.4412(6) 0.0941(7) 0.7022(9) 0.028(2) Uani 0.528(17) 1 d D U P B 4
H19B H 0.400551 0.073185 0.713405 0.034 Uiso 0.528(17) 1 calc R U P B 4
C20B C 0.4488(6) 0.1784(6) 0.6979(8) 0.026(2) Uani 0.528(17) 1 d D U P B 4
C21B C 0.5091(8) 0.2074(5) 0.6800(11) 0.0221(19) Uani 0.528(17) 1 d D U P B 4
C22B C 0.4850(8) -0.0477(7) 0.6968(11) 0.048(3) Uani 0.528(17) 1 d D U P B 4
H22D H 0.480244 -0.061269 0.744594 0.072 Uiso 0.528(17) 1 calc R U P B 4
H22E H 0.526819 -0.073409 0.688511 0.072 Uiso 0.528(17) 1 calc R U P B 4
H22F H 0.443959 -0.066660 0.661382 0.072 Uiso 0.528(17) 1 calc R U P B 4
C23B C 0.3944(8) 0.2357(9) 0.7058(6) 0.026(2) Uani 0.528(17) 1 d D U P B 4
H23C H 0.415748 0.276821 0.741321 0.031 Uiso 0.528(17) 1 calc R U P B 4
H23D H 0.358934 0.206849 0.724430 0.031 Uiso 0.528(17) 1 calc R U P B 4
C24 C 0.2953(3) 0.3173(4) 0.6485(3) 0.0261(11) Uani 1 1 d . . . . .
H24 H 0.302972 0.329352 0.700347 0.031 Uiso 1 1 calc R U . B 4
C25 C 0.2308(3) 0.2656(4) 0.6271(4) 0.0356(15) Uani 1 1 d . . . . .
H25A H 0.237972 0.215792 0.655749 0.043 Uiso 1 1 calc R U . . .
H25B H 0.223422 0.250361 0.576429 0.043 Uiso 1 1 calc R U . . .
C26 C 0.1660(4) 0.3088(5) 0.6378(5) 0.0445(17) Uani 1 1 d . . . . .
H26A H 0.170649 0.317814 0.689266 0.053 Uiso 1 1 calc R U . . .
H26B H 0.124498 0.274860 0.619668 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1563(3) 0.3895(4) 0.5988(4) 0.0395(16) Uani 1 1 d . . . . .
H27A H 0.146791 0.380259 0.546882 0.047 Uiso 1 1 calc R U . . .
H27B H 0.115807 0.417926 0.608783 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2211(3) 0.4410(4) 0.6226(4) 0.0350(15) Uani 1 1 d . . . . .
H28A H 0.228991 0.453234 0.673939 0.042 Uiso 1 1 calc R U . . .
H28B H 0.214491 0.492335 0.596127 0.042 Uiso 1 1 calc R U . . .
C29 C 0.2848(3) 0.3967(3) 0.6089(3) 0.0245(11) Uani 1 1 d . . . . .
H29 H 0.273501 0.383537 0.557005 0.029 Uiso 1 1 calc R U . . .
C30 C 0.3786(3) 0.4656(4) 0.7007(3) 0.0254(11) Uani 1 1 d . . . . .
H30A H 0.339910 0.481526 0.722021 0.031 Uiso 1 1 calc R U . . .
H30B H 0.402361 0.418738 0.727302 0.031 Uiso 1 1 calc R U . . .
C31 C 0.4286(3) 0.5332(3) 0.7057(3) 0.0252(11) Uani 1 1 d . . . . .
C32 C 0.4131(3) 0.6110(4) 0.7231(4) 0.0331(13) Uani 1 1 d . . . . .
H32 H 0.370638 0.619964 0.736603 0.040 Uiso 1 1 calc R U . . .
C33 C 0.4562(4) 0.6758(4) 0.7219(4) 0.0391(15) Uani 1 1 d . . . . .
C34 C 0.5189(3) 0.6610(4) 0.7030(4) 0.0355(14) Uani 1 1 d . . . . .
H34 H 0.549343 0.704558 0.701406 0.043 Uiso 1 1 calc R U . . .
C35 C 0.5381(3) 0.5842(4) 0.6863(3) 0.0264(12) Uani 1 1 d . . . . .
C36 C 0.4925(3) 0.5194(3) 0.6879(3) 0.0234(11) Uani 1 1 d . . . . .
C37 C 0.4358(5) 0.7588(5) 0.7391(6) 0.064(3) Uani 1 1 d . . . . .
H37A H 0.472045 0.780998 0.778140 0.096 Uiso 1 1 calc R U . . .
H37B H 0.391630 0.756458 0.753429 0.096 Uiso 1 1 calc R U . . .
H37C H 0.430313 0.793063 0.697048 0.096 Uiso 1 1 calc R U . . .
C38 C 0.6060(3) 0.5675(4) 0.6693(3) 0.0276(12) Uani 1 1 d . . . . .
H38A H 0.627062 0.618448 0.658606 0.033 Uiso 1 1 calc R U . . .
H38B H 0.598583 0.532853 0.626661 0.033 Uiso 1 1 calc R U . . .
C39 C 0.6889(3) 0.5844(4) 0.7867(3) 0.0262(12) Uani 1 1 d . . . . .
H39 H 0.669753 0.638878 0.771757 0.031 Uiso 1 1 calc R U . . .
C40 C 0.7674(3) 0.5867(4) 0.7920(3) 0.0332(13) Uani 1 1 d . . . . .
H40A H 0.787163 0.532525 0.804058 0.040 Uiso 1 1 calc R U . . .
H40B H 0.775347 0.601890 0.745251 0.040 Uiso 1 1 calc R U . . .
C41 C 0.8050(4) 0.6461(5) 0.8482(4) 0.0447(18) Uani 1 1 d . . . . .
H41A H 0.855450 0.645776 0.850356 0.054 Uiso 1 1 calc R U . . .
H41B H 0.787032 0.700903 0.835453 0.054 Uiso 1 1 calc R U . . .
C42 C 0.7932(4) 0.6228(5) 0.9204(4) 0.0474(19) Uani 1 1 d . . . . .
H42A H 0.813458 0.569181 0.934149 0.057 Uiso 1 1 calc R U . . .
H42B H 0.816805 0.661802 0.956797 0.057 Uiso 1 1 calc R U . . .
C43 C 0.7163(4) 0.6214(5) 0.9173(3) 0.0392(16) Uani 1 1 d . . . . .
H43A H 0.709776 0.603578 0.964032 0.047 Uiso 1 1 d R U . . .
H43B H 0.697609 0.676477 0.908795 0.047 Uiso 1 1 d R U . . .
C44 C 0.6748(3) 0.5663(4) 0.8596(3) 0.0270(12) Uani 1 1 d . . . . .
H44 H 0.687778 0.509364 0.872631 0.032 Uiso 1 1 calc R U . . .
C45 C 0.5704(3) 0.5602(4) 0.9167(3) 0.0298(12) Uani 1 1 d . . . . .
H45A H 0.519729 0.571162 0.904266 0.036 Uiso 1 1 calc R U . . .
H45B H 0.592476 0.597752 0.955160 0.036 Uiso 1 1 calc R U . . .
O4 O 0.65277(19) 0.3867(2) 0.63722(19) 0.0251(9) Uani 1 1 d . . . . .
O5 O 0.55619(16) 0.3699(3) 0.55027(17) 0.0243(7) Uani 1 1 d . . . . .
O6 O 0.65780(17) 0.3718(4) 0.52400(18) 0.0308(8) Uani 1 1 d . . . . .
C46 C 0.6230(2) 0.3765(4) 0.5721(3) 0.0234(11) Uani 1 1 d . . . . .
O1W O 0.7278(2) 0.3822(3) 0.8016(2) 0.0359(10) Uani 1 1 d . . . . .
H1W1 H 0.753322 0.363838 0.776425 0.054 Uiso 1 1 d R U . . .
H1W2 H 0.735058 0.356643 0.840032 0.054 Uiso 1 1 d R U . . .
O3W O 0.4461(2) 0.5088(3) 0.5318(3) 0.0334(10) Uani 0.5 1 d . . P B 1
H3W1 H 0.415202 0.507222 0.493468 0.050 Uiso 0.5 1 d R U P B 1
H3W2 H 0.483184 0.518238 0.519409 0.050 Uiso 0.5 1 d R U P B 1
O3X O 0.312(3) 0.632(3) 0.549(3) 0.081(14) Uiso 0.15 1 d . . P C 1
O10 O 0.4461(2) 0.5088(3) 0.5318(3) 0.0334(10) Uani 0.5 1 d D . P B 2
O11 O 0.4449(7) 0.6368(6) 0.5043(9) 0.079(4) Uani 0.5 1 d D U P B 2
O12 O 0.3504(5) 0.5809(8) 0.5249(8) 0.068(4) Uani 0.5 1 d D U P B 2
N7 N 0.4135(5) 0.5750(6) 0.5196(9) 0.059(3) Uani 0.5 1 d D U P B 2
O13 O 0.5837(4) 0.8699(6) 0.8597(5) 0.102(3) Uani 1 1 d . . . . .
O14 O 0.5737(4) 0.7422(4) 0.8776(4) 0.0687(18) Uani 1 1 d . . . . .
O15 O 0.6441(6) 0.7849(5) 0.8140(4) 0.098(3) Uani 1 1 d . . . . .
N8 N 0.6006(5) 0.8003(5) 0.8497(5) 0.070(2) Uani 1 1 d . . . . .
O1M O 0.7718(3) 0.3236(4) 0.9332(3) 0.0572(15) Uani 1 1 d . . . . .
H1M H 0.808791 0.296636 0.941979 0.086 Uiso 1 1 d R U . . .
C1M C 0.7709(4) 0.3732(8) 0.9938(4) 0.060(2) Uani 1 1 d . . . . .
H1M1 H 0.759031 0.340406 1.031149 0.090 Uiso 1 1 calc R U . . .
H1M2 H 0.736042 0.415676 0.979579 0.090 Uiso 1 1 calc R U . . .
H1M3 H 0.816893 0.397388 1.011996 0.090 Uiso 1 1 calc R U . . .
O2W O 0.4416(2) 0.2273(3) 0.5287(3) 0.0336(10) Uani 0.5 1 d . . P B 1
H2W1 H 0.461701 0.226819 0.495209 0.050 Uiso 0.5 1 d R U P B 1
H2W2 H 0.400089 0.212563 0.513530 0.050 Uiso 0.5 1 d R U P B 1
O6W O 0.3130(15) 0.1417(18) 0.5126(15) 0.039(6) Uiso 0.2 1 d . . P D 1
O7W O 0.110(2) 0.272(3) 0.455(2) 0.062(10) Uiso 0.15 1 d . . P E 1
O8W O 0.4243(19) 0.029(2) 0.512(2) 0.074(9) Uiso 0.2 1 d . . P F 1
O3MB O 0.2689(11) 0.0489(14) 0.6014(12) 0.049(5) Uiso 0.15 1 d D . P G 1
H3MB H 0.286082 0.095048 0.602347 0.074 Uiso 0.15 1 calc R U P G 1
C3MB C 0.293(6) 0.001(6) 0.553(5) 0.12(3) Uiso 0.15 1 d D . P G 1
H3M4 H 0.258259 -0.039901 0.533017 0.173 Uiso 0.15 1 calc R U P G 1
H3M5 H 0.336610 -0.025848 0.577878 0.173 Uiso 0.15 1 calc R U P G 1
H3M6 H 0.302187 0.034204 0.514697 0.173 Uiso 0.15 1 calc R U P G 1
O7A O 0.4416(2) 0.2273(3) 0.5287(3) 0.0336(10) Uani 0.25 1 d D . P B 2
O8A O 0.4279(13) 0.1008(8) 0.4940(19) 0.086(11) Uiso 0.25 1 d D . P B 2
O9A O 0.3410(7) 0.1655(13) 0.5226(16) 0.052(7) Uiso 0.25 1 d D . P B 2
N6A N 0.4045(8) 0.1635(7) 0.518(2) 0.063(5) Uiso 0.25 1 d D . P B 2
O4MD O 0.240(2) 0.152(2) 0.418(2) 0.040(9) Uiso 0.15 1 d D . P H 2
H4MD H 0.275498 0.148657 0.452104 0.061 Uiso 0.15 1 calc R U P H 2
C4MD C 0.208(4) 0.227(3) 0.419(4) 0.059(16) Uiso 0.15 1 d D . P H 2
H4MX H 0.210299 0.257465 0.376318 0.089 Uiso 0.15 1 calc R U P H 2
H4MY H 0.232689 0.257329 0.461423 0.089 Uiso 0.15 1 calc R U P H 2
H4MZ H 0.159331 0.220189 0.420545 0.089 Uiso 0.15 1 calc R U P H 2
O2MB O 0.4723(10) 0.8756(13) 0.9287(10) 0.042(4) Uiso 0.25 1 d D . P I 2
H2MB H 0.499074 0.857506 0.904742 0.064 Uiso 0.25 1 d R U P I 2
C2MB C 0.442(2) 0.9473(19) 0.896(2) 0.076(11) Uiso 0.25 1 d D . P I 2
H2M4 H 0.425789 0.979894 0.931126 0.114 Uiso 0.25 1 calc R U P I 2
H2M5 H 0.401798 0.934028 0.856641 0.114 Uiso 0.25 1 calc R U P I 2
H2M6 H 0.476045 0.977468 0.877795 0.114 Uiso 0.25 1 calc R U P I 2
O5X O 0.6134(15) 0.7359(17) 1.0258(13) 0.038(5) Uani 0.3 1 d . U P J 2
O5W O 0.6009(14) 0.7475(18) 1.0372(15) 0.096(10) Uani 0.5 1 d D U P K 3
H5W1 H 0.627007 0.746082 1.008929 0.143 Uiso 0.5 1 d DR U P K 3
H5W2 H 0.571246 0.782955 1.020590 0.143 Uiso 0.5 1 d DR U P K 3
O2MC O 0.490(3) 0.837(3) 0.929(3) 0.088(16) Uiso 0.15 1 d D . P L 3
H2MC H 0.518888 0.813237 0.911192 0.132 Uiso 0.15 1 calc R U P L 3
C2MC C 0.447(3) 0.886(3) 0.877(3) 0.051(12) Uiso 0.15 1 d D . P L 3
H2M7 H 0.414943 0.916805 0.899171 0.076 Uiso 0.15 1 calc R U P L 3
H2M8 H 0.419503 0.853221 0.838638 0.076 Uiso 0.15 1 calc R U P L 3
H2M9 H 0.475728 0.923738 0.858125 0.076 Uiso 0.15 1 calc R U P L 3
O3MA O 0.2689(11) 0.0489(14) 0.6014(12) 0.049(5) Uiso 0.15 1 d D . P M 3
H3MA H 0.315593 0.050703 0.595453 0.074 Uiso 0.15 1 d R U P M 3
C3MA C 0.220(4) 0.051(5) 0.535(3) 0.09(2) Uiso 0.15 1 d D . P M 3
H3M1 H 0.229625 0.007610 0.504354 0.138 Uiso 0.15 1 d R U P M 3
H3M2 H 0.222224 0.102552 0.511838 0.138 Uiso 0.15 1 d R U P M 3
H3M3 H 0.172760 0.043316 0.542154 0.138 Uiso 0.15 1 d R U P M 3
O6X O 0.333(2) 0.119(2) 0.525(2) 0.036(8) Uiso 0.15 1 d . . P N 3
O7B O 0.4416(2) 0.2273(3) 0.5287(3) 0.0336(10) Uani 0.25 1 d D . P B 4
O8B O 0.4543(14) 0.0985(8) 0.5160(17) 0.064(7) Uiso 0.25 1 d D . P B 4
O9B O 0.3534(10) 0.1432(15) 0.5301(18) 0.054(8) Uiso 0.25 1 d D . P B 4
N6B N 0.4167(11) 0.1567(6) 0.528(2) 0.063(5) Uiso 0.25 1 d D . P B 4
O4MC O 0.228(2) 0.281(2) 0.393(2) 0.059(5) Uiso 0.2 1 d D . P O 4
H4MC H 0.260996 0.309220 0.415860 0.089 Uiso 0.2 1 calc R U P O 4
C4MC C 0.234(4) 0.202(3) 0.421(4) 0.074(19) Uiso 0.2 1 d D . P O 4
H4M7 H 0.207533 0.197521 0.457540 0.111 Uiso 0.2 1 calc R U P O 4
H4M8 H 0.283571 0.190515 0.443219 0.111 Uiso 0.2 1 calc R U P O 4
H4M9 H 0.216711 0.163376 0.383195 0.111 Uiso 0.2 1 calc R U P O 4
O2MA O 0.4291(17) 0.9660(19) 0.837(2) 0.070(9) Uiso 0.2 1 d D . P P 4
H2MA H 0.412143 0.971302 0.793405 0.105 Uiso 0.2 1 d R U P P 4
C2MA C 0.479(2) 1.027(2) 0.861(3) 0.059(11) Uiso 0.2 1 d D . P P 4
H2M1 H 0.457856 1.071134 0.881788 0.088 Uiso 0.2 1 calc R U P P 4
H2M2 H 0.495909 1.047365 0.820699 0.088 Uiso 0.2 1 calc R U P P 4
H2M3 H 0.518448 1.005276 0.897065 0.088 Uiso 0.2 1 calc R U P P 4
O4MA O 0.2227(16) 0.3034(13) 0.3786(16) 0.059(5) Uiso 0.25 1 d D . P Q 5
H4MA H 0.266327 0.301672 0.386281 0.089 Uiso 0.25 1 d R U P Q 5
C4MA C 0.2025(11) 0.3784(14) 0.4012(12) 0.029(5) Uiso 0.25 1 d D . P Q 5
H4M1 H 0.241573 0.401796 0.436482 0.043 Uiso 0.25 1 calc R U P Q 5
H4M2 H 0.162916 0.370825 0.422614 0.043 Uiso 0.25 1 calc R U P Q 5
H4M3 H 0.189013 0.414472 0.360270 0.043 Uiso 0.25 1 calc R U P Q 5
O4X O 0.329(2) -0.089(2) 0.750(3) 0.078(10) Uiso 0.30(5) 1 d . . P R 5
O10W O 0.225(2) 0.177(3) 0.406(2) 0.040(9) Uiso 0.15 1 d . . P S 5
O4W O 0.3131(8) -0.0823(7) 0.7156(13) 0.069(5) Uani 0.70(5) 1 d D U P R 6
H4W1 H 0.308109 -0.123012 0.689206 0.104 Uiso 0.70(5) 1 d DR U P R 6
H4W2 H 0.282781 -0.049854 0.693886 0.104 Uiso 0.70(5) 1 d DR U P R 6
O4MB O 0.2072(17) 0.330(2) 0.4059(18) 0.059(5) Uiso 0.2 1 d D . P T 6
H4MB H 0.239225 0.361205 0.425978 0.089 Uiso 0.2 1 d R U P T 6
C4MB C 0.232(3) 0.249(2) 0.417(4) 0.065(14) Uiso 0.2 1 d D . P T 6
H4M4 H 0.266762 0.245199 0.462253 0.098 Uiso 0.2 1 d R U P T 6
H4M5 H 0.252263 0.232100 0.378119 0.098 Uiso 0.2 1 d R U P T 6
H4M6 H 0.192238 0.214044 0.418315 0.098 Uiso 0.2 1 d R U P T 6
O9W O 0.2596(16) 0.016(2) 0.5937(17) 0.047(7) Uiso 0.2 1 d . . P U 6


_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
Sm1 O1 2.284(4) . ?
Sm1 O2B 2.317(4) . ?
Sm1 O2A 2.317(4) . ?
Sm1 O4 2.378(4) . ?
Sm1 O3 2.390(4) . ?
Sm1 O1W 2.440(4) . ?
Sm1 N1A 2.640(5) . ?
Sm1 N1B 2.640(5) . ?
Sm1 N9 2.649(5) . ?
Sm1 N4 2.837(5) . ?
Sm1 Sm2 3.8778(11) . ?
Sm2 O3 2.367(4) . ?
Sm2 O5 2.402(3) . ?
Sm2 O2B 2.446(4) . ?
Sm2 O2A 2.446(4) . ?
Sm2 O6 2.460(3) 2_656 ?
Sm2 O5 2.481(3) 2_656 ?
Sm2 O7B 2.496(5) . ?
Sm2 O7A 2.496(5) . ?
Sm2 O2W 2.496(5) . ?
Sm2 O3W 2.549(5) . ?
Sm2 O10 2.549(5) . ?
Sm2 N3 2.602(5) . ?
O1 C2 1.338(7) . ?
O3 C36 1.347(7) . ?
N3 C29 1.487(7) . ?
N3 C30 1.496(7) . ?
N3 H3N 1.0000 . ?
N4 C39 1.484(7) . ?
N4 C38 1.500(7) . ?
N4 H4N 1.0000 . ?
N5 C44 1.497(8) . ?
N5 C45 1.504(7) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N9 C9 1.490(7) . ?
N9 C1 1.497(7) . ?
N9 H9N 1.0000 . ?
C1 C7 1.505(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.407(8) . ?
C2 C7 1.413(8) . ?
C3 C4 1.387(8) . ?
C3 C45 1.507(8) . ?
C4 C5 1.388(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(8) . ?
C5 C8 1.507(7) . ?
C6 C7 1.385(8) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.512(8) . ?
C9 C14 1.548(8) . ?
C9 H9 1.0000 . ?
C10 C11 1.543(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.508(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.535(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.532(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N1B 1.486(7) . ?
C14 N1A 1.486(7) . ?
C14 H14 1.0000 . ?
N1A C15A 1.486(10) . ?
N1A H1A1 1.0000 . ?
N2A C23A 1.482(11) . ?
N2A C24 1.491(7) . ?
N2A H2A 0.9999 . ?
O2A C21A 1.362(10) . ?
C15A C16A 1.510(11) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.386(12) . ?
C16A C21A 1.405(11) . ?
C17A C18A 1.411(13) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.373(14) . ?
C18A C22A 1.504(12) . ?
C19A C20A 1.420(12) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.407(11) . ?
C20A C23A 1.475(12) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
N1B C15B 1.479(10) . ?
N1B H1B1 1.0000 . ?
N2B C24 1.491(7) . ?
N2B C23B 1.497(10) . ?
N2B H2B 1.0000 . ?
O2B C21B 1.351(10) . ?
C15B C16B 1.512(10) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.375(11) . ?
C16B C21B 1.398(10) . ?
C17B C18B 1.407(12) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.378(13) . ?
C18B C22B 1.504(11) . ?
C19B C20B 1.418(12) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.408(10) . ?
C20B C23B 1.476(11) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24 C25 1.513(8) . ?
C24 C29 1.518(8) . ?
C24 H24 1.0000 . ?
C25 C26 1.530(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.533(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.519(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.540(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 1.0000 . ?
C30 C31 1.489(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.395(8) . ?
C31 C36 1.408(8) . ?
C32 C33 1.381(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.399(10) . ?
C33 C37 1.503(10) . ?
C34 C35 1.396(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.414(8) . ?
C35 C38 1.487(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.533(8) . ?
C39 C44 1.535(8) . ?
C39 H39 1.0000 . ?
C40 C41 1.525(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.524(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.509(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.525(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O4 C46 1.268(6) . ?
O5 C46 1.292(6) . ?
O6 C46 1.289(6) . ?
O1W H1W1 0.8402 . ?
O1W H1W2 0.8400 . ?
O3W H3W1 0.8401 . ?
O3W H3W2 0.8401 . ?
O10 N7 1.272(8) . ?
O11 N7 1.276(8) . ?
O12 N7 1.282(8) . ?
O13 N8 1.237(13) . ?
O14 N8 1.286(11) . ?
O15 N8 1.255(13) . ?
O1M C1M 1.441(10) . ?
O1M H1M 0.8402 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O2W H2W1 0.8400 . ?
O2W H2W2 0.8401 . ?
O3MB C3MB 1.408(15) . ?
O3MB H3MB 0.8400 . ?
C3MB H3M4 0.9800 . ?
C3MB H3M5 0.9800 . ?
C3MB H3M6 0.9800 . ?
O7A N6A 1.2798(15) . ?
O8A N6A 1.2803(15) . ?
O9A N6A 1.2802(15) . ?
O4MD C4MD 1.416(12) . ?
O4MD H4MD 0.8400 . ?
C4MD H4MX 0.9800 . ?
C4MD H4MY 0.9800 . ?
C4MD H4MZ 0.9800 . ?
O2MB C2MB 1.419(7) . ?
O2MB H2MB 0.8400 . ?
C2MB H2M4 0.9800 . ?
C2MB H2M5 0.9800 . ?
C2MB H2M6 0.9800 . ?
O5W H5W1 0.8399 . ?
O5W H5W2 0.8403 . ?
O2MC C2MC 1.419(7) . ?
O2MC H2MC 0.8400 . ?
C2MC H2M7 0.9800 . ?
C2MC H2M8 0.9800 . ?
C2MC H2M9 0.9800 . ?
O3MA C3MA 1.417(15) . ?
O3MA H3MA 0.9609 . ?
C3MA H3M1 0.9800 . ?
C3MA H3M2 0.9800 . ?
C3MA H3M3 0.9800 . ?
O7B N6B 1.276(7) . ?
O8B N6B 1.282(7) . ?
O9B N6B 1.281(7) . ?
O4MC C4MC 1.420(12) . ?
O4MC H4MC 0.8400 . ?
C4MC H4M7 0.9800 . ?
C4MC H4M8 0.9800 . ?
C4MC H4M9 0.9800 . ?
O2MA C2MA 1.419(7) . ?
O2MA H2MA 0.8401 . ?
C2MA H2M1 0.9800 . ?
C2MA H2M2 0.9800 . ?
C2MA H2M3 0.9800 . ?
O4MA C4MA 1.415(11) . ?
O4MA H4MA 0.8401 . ?
C4MA H4M1 0.9800 . ?
C4MA H4M2 0.9800 . ?
C4MA H4M3 0.9800 . ?
O4W H4W1 0.8409 . ?
O4W H4W2 0.8408 . ?
O4MB C4MB 1.434(12) . ?
O4MB H4MB 0.8401 . ?
C4MB H4M4 0.9800 . ?
C4MB H4M5 0.9800 . ?
C4MB H4M6 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O2B 104.15(14) . . ?
O1 Sm1 O2A 104.15(14) . . ?
O1 Sm1 O4 149.07(14) . . ?
O2B Sm1 O4 92.83(14) . . ?
O2A Sm1 O4 92.83(14) . . ?
O1 Sm1 O3 78.13(14) . . ?
O2B Sm1 O3 67.63(11) . . ?
O2A Sm1 O3 67.63(11) . . ?
O4 Sm1 O3 84.96(14) . . ?
O1 Sm1 O1W 94.77(15) . . ?
O2B Sm1 O1W 149.36(15) . . ?
O2A Sm1 O1W 149.36(15) . . ?
O4 Sm1 O1W 82.30(14) . . ?
O3 Sm1 O1W 141.10(15) . . ?
O1 Sm1 N1A 138.87(14) . . ?
O2A Sm1 N1A 75.01(14) . . ?
O4 Sm1 N1A 70.21(14) . . ?
O3 Sm1 N1A 133.65(14) . . ?
O1W Sm1 N1A 74.89(15) . . ?
O1 Sm1 N1B 138.87(14) . . ?
O2B Sm1 N1B 75.01(14) . . ?
O4 Sm1 N1B 70.21(14) . . ?
O3 Sm1 N1B 133.65(14) . . ?
O1W Sm1 N1B 74.89(15) . . ?
O1 Sm1 N9 73.71(14) . . ?
O2B Sm1 N9 88.51(15) . . ?
O2A Sm1 N9 88.51(15) . . ?
O4 Sm1 N9 133.32(14) . . ?
O3 Sm1 N9 137.01(14) . . ?
O1W Sm1 N9 73.77(15) . . ?
N1A Sm1 N9 65.17(14) . . ?
N1B Sm1 N9 65.17(14) . . ?
O1 Sm1 N4 81.99(14) . . ?
O2B Sm1 N4 137.68(14) . . ?
O2A Sm1 N4 137.68(14) . . ?
O4 Sm1 N4 68.30(14) . . ?
O3 Sm1 N4 73.06(14) . . ?
O1W Sm1 N4 68.07(15) . . ?
N1A Sm1 N4 126.87(15) . . ?
N1B Sm1 N4 126.87(15) . . ?
N9 Sm1 N4 132.34(14) . . ?
O1 Sm1 Sm2 102.79(10) . . ?
O2B Sm1 Sm2 36.62(10) . . ?
O2A Sm1 Sm2 36.62(10) . . ?
O4 Sm1 Sm2 75.79(9) . . ?
O3 Sm1 Sm2 35.20(10) . . ?
O1W Sm1 Sm2 157.97(11) . . ?
N1A Sm1 Sm2 99.39(10) . . ?
N1B Sm1 Sm2 99.39(10) . . ?
N9 Sm1 Sm2 123.77(10) . . ?
N4 Sm1 Sm2 101.06(10) . . ?
O3 Sm2 O5 78.32(14) . . ?
O3 Sm2 O2B 65.95(11) . . ?
O5 Sm2 O2B 78.04(13) . . ?
O3 Sm2 O2A 65.95(11) . . ?
O5 Sm2 O2A 78.04(13) . . ?
O3 Sm2 O6 141.85(17) . 2_656 ?
O5 Sm2 O6 116.28(11) . 2_656 ?
O3 Sm2 O5 128.96(14) . 2_656 ?
O5 Sm2 O5 63.66(13) . 2_656 ?
O6 Sm2 O5 52.67(11) 2_656 2_656 ?
O3 Sm2 O7B 140.01(15) . . ?
O5 Sm2 O7B 82.90(16) . . ?
O2B Sm2 O7B 75.81(15) . . ?
O6 Sm2 O7B 78.14(18) 2_656 . ?
O5 Sm2 O7B 69.45(16) 2_656 . ?
O3 Sm2 O7A 140.01(15) . . ?
O5 Sm2 O7A 82.90(16) . . ?
O6 Sm2 O7A 78.14(18) 2_656 . ?
O5 Sm2 O7A 69.45(16) 2_656 . ?
O3 Sm2 O2W 140.01(15) . . ?
O5 Sm2 O2W 82.90(16) . . ?
O6 Sm2 O2W 78.14(18) 2_656 . ?
O5 Sm2 O2W 69.45(16) 2_656 . ?
O3 Sm2 O3W 72.62(15) . . ?
O5 Sm2 O3W 78.68(16) . . ?
O6 Sm2 O3W 76.11(18) 2_656 . ?
O5 Sm2 O3W 67.74(16) 2_656 . ?
O2W Sm2 O3W 137.19(12) . . ?
O3 Sm2 O10 72.62(15) . . ?
O5 Sm2 O10 78.68(16) . . ?
O6 Sm2 O10 76.11(18) 2_656 . ?
O5 Sm2 O10 67.74(16) 2_656 . ?
O7A Sm2 O10 137.19(12) . . ?
O3 Sm2 N3 75.90(14) . . ?
O5 Sm2 N3 146.89(16) . . ?
O2B Sm2 N3 109.26(15) . . ?
O2A Sm2 N3 109.26(15) . . ?
O6 Sm2 N3 74.93(14) 2_656 . ?
O5 Sm2 N3 120.18(15) 2_656 . ?
O7B Sm2 N3 130.11(15) . . ?
O7A Sm2 N3 130.11(15) . . ?
O2W Sm2 N3 130.11(15) . . ?
O3W Sm2 N3 74.05(15) . . ?
O10 Sm2 N3 74.05(15) . . ?
C2 O1 Sm1 135.7(4) . . ?
C36 O3 Sm2 124.5(3) . . ?
C36 O3 Sm1 126.2(3) . . ?
Sm2 O3 Sm1 109.19(16) . . ?
C29 N3 C30 115.0(4) . . ?
C29 N3 Sm2 109.2(3) . . ?
C30 N3 Sm2 109.8(3) . . ?
C29 N3 H3N 107.5 . . ?
C30 N3 H3N 107.5 . . ?
Sm2 N3 H3N 107.5 . . ?
C39 N4 C38 112.2(5) . . ?
C39 N4 Sm1 132.2(3) . . ?
C38 N4 Sm1 107.7(3) . . ?
C39 N4 H4N 99.3 . . ?
C38 N4 H4N 99.3 . . ?
Sm1 N4 H4N 99.3 . . ?
C44 N5 C45 118.2(5) . . ?
C44 N5 H5A 107.8 . . ?
C45 N5 H5A 107.8 . . ?
C44 N5 H5B 107.8 . . ?
C45 N5 H5B 107.8 . . ?
H5A N5 H5B 107.1 . . ?
C9 N9 C1 113.1(4) . . ?
C9 N9 Sm1 117.3(3) . . ?
C1 N9 Sm1 108.4(3) . . ?
C9 N9 H9N 105.7 . . ?
C1 N9 H9N 105.7 . . ?
Sm1 N9 H9N 105.7 . . ?
N9 C1 C7 109.1(4) . . ?
N9 C1 H1A 109.9 . . ?
C7 C1 H1A 109.9 . . ?
N9 C1 H1B 109.9 . . ?
C7 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
O1 C2 C3 121.4(5) . . ?
O1 C2 C7 120.6(5) . . ?
C3 C2 C7 118.0(5) . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 C45 118.9(5) . . ?
C2 C3 C45 120.3(5) . . ?
C3 C4 C5 121.9(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.7(5) . . ?
C4 C5 C8 121.6(6) . . ?
C6 C5 C8 120.7(6) . . ?
C7 C6 C5 121.7(5) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C2 120.3(5) . . ?
C6 C7 C1 121.1(5) . . ?
C2 C7 C1 118.7(5) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N9 C9 C10 111.1(5) . . ?
N9 C9 C14 107.6(5) . . ?
C10 C9 C14 109.7(5) . . ?
N9 C9 H9 109.5 . . ?
C10 C9 H9 109.5 . . ?
C14 C9 H9 109.5 . . ?
C9 C10 C11 113.4(6) . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C10 110.8(6) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 109.6(6) . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 110.9(6) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.0 . . ?
N1B C14 C13 115.0(5) . . ?
N1A C14 C13 115.0(5) . . ?
N1B C14 C9 111.2(5) . . ?
N1A C14 C9 111.2(5) . . ?
C13 C14 C9 110.6(5) . . ?
N1B C14 H14 106.5 . . ?
C13 C14 H14 106.5 . . ?
C9 C14 H14 106.5 . . ?
C15A N1A C14 117.3(10) . . ?
C15A N1A Sm1 112.2(10) . . ?
C14 N1A Sm1 114.7(3) . . ?
C15A N1A H1A1 103.5 . . ?
C14 N1A H1A1 103.5 . . ?
Sm1 N1A H1A1 103.5 . . ?
C23A N2A C24 111.9(7) . . ?
C23A N2A Sm2 118.0(8) . . ?
C24 N2A Sm2 116.6(4) . . ?
C23A N2A H2A 102.4 . . ?
C24 N2A H2A 102.4 . . ?
Sm2 N2A H2A 102.4 . . ?
C21A O2A Sm1 131.2(9) . . ?
C21A O2A Sm2 117.6(10) . . ?
Sm1 O2A Sm2 108.97(16) . . ?
N1A C15A C16A 114.8(8) . . ?
N1A C15A H15A 108.6 . . ?
C16A C15A H15A 108.6 . . ?
N1A C15A H15B 108.6 . . ?
C16A C15A H15B 108.6 . . ?
H15A C15A H15B 107.5 . . ?
C17A C16A C21A 119.4(9) . . ?
C17A C16A C15A 122.2(11) . . ?
C21A C16A C15A 118.5(10) . . ?
C16A C17A C18A 123.3(11) . . ?
C16A C17A H17A 118.4 . . ?
C18A C17A H17A 118.4 . . ?
C19A C18A C17A 116.6(10) . . ?
C19A C18A C22A 122.0(11) . . ?
C17A C18A C22A 121.4(11) . . ?
C18A C19A C20A 122.1(10) . . ?
C18A C19A H19A 118.9 . . ?
C20A C19A H19A 118.9 . . ?
C21A C20A C19A 119.8(9) . . ?
C21A C20A C23A 119.9(10) . . ?
C19A C20A C23A 120.2(10) . . ?
O2A C21A C16A 121.5(10) . . ?
O2A C21A C20A 119.7(10) . . ?
C16A C21A C20A 118.7(9) . . ?
C18A C22A H22A 109.5 . . ?
C18A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C18A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20A C23A N2A 112.4(10) . . ?
C20A C23A H23A 109.1 . . ?
N2A C23A H23A 109.1 . . ?
C20A C23A H23B 109.1 . . ?
N2A C23A H23B 109.1 . . ?
H23A C23A H23B 107.9 . . ?
C15B N1B C14 113.7(9) . . ?
C15B N1B Sm1 113.7(9) . . ?
C14 N1B Sm1 114.7(3) . . ?
C15B N1B H1B1 104.4 . . ?
C14 N1B H1B1 104.4 . . ?
Sm1 N1B H1B1 104.4 . . ?
C24 N2B C23B 108.5(7) . . ?
C24 N2B Sm2 116.6(4) . . ?
C23B N2B Sm2 115.0(7) . . ?
C24 N2B H2B 105.2 . . ?
C23B N2B H2B 105.2 . . ?
Sm2 N2B H2B 105.2 . . ?
C21B O2B Sm1 127.8(9) . . ?
C21B O2B Sm2 122.1(9) . . ?
Sm1 O2B Sm2 108.97(16) . . ?
N1B C15B C16B 111.1(7) . . ?
N1B C15B H15C 109.4 . . ?
C16B C15B H15C 109.4 . . ?
N1B C15B H15D 109.4 . . ?
C16B C15B H15D 109.4 . . ?
H15C C15B H15D 108.0 . . ?
C17B C16B C21B 119.9(9) . . ?
C17B C16B C15B 120.8(10) . . ?
C21B C16B C15B 119.3(9) . . ?
C16B C17B C18B 121.1(10) . . ?
C16B C17B H17B 119.5 . . ?
C18B C17B H17B 119.5 . . ?
C19B C18B C17B 118.7(9) . . ?
C19B C18B C22B 122.7(10) . . ?
C17B C18B C22B 118.6(10) . . ?
C18B C19B C20B 121.9(9) . . ?
C18B C19B H19B 119.1 . . ?
C20B C19B H19B 119.1 . . ?
C21B C20B C19B 117.6(9) . . ?
C21B C20B C23B 119.1(9) . . ?
C19B C20B C23B 123.1(10) . . ?
O2B C21B C16B 121.6(9) . . ?
O2B C21B C20B 117.7(9) . . ?
C16B C21B C20B 120.7(8) . . ?
C18B C22B H22D 109.5 . . ?
C18B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C18B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20B C23B N2B 113.7(9) . . ?
C20B C23B H23C 108.8 . . ?
N2B C23B H23C 108.8 . . ?
C20B C23B H23D 108.8 . . ?
N2B C23B H23D 108.8 . . ?
H23C C23B H23D 107.7 . . ?
N2B C24 C25 113.1(5) . . ?
N2A C24 C25 113.1(5) . . ?
N2B C24 C29 110.0(4) . . ?
N2A C24 C29 110.0(4) . . ?
C25 C24 C29 110.9(5) . . ?
N2B C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C29 C24 H24 107.6 . . ?
C24 C25 C26 111.9(6) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 110.8(5) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 110.6(6) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 C29 110.0(5) . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N3 C29 C24 110.8(5) . . ?
N3 C29 C28 115.1(5) . . ?
C24 C29 C28 110.4(5) . . ?
N3 C29 H29 106.7 . . ?
C24 C29 H29 106.7 . . ?
C28 C29 H29 106.7 . . ?
C31 C30 N3 109.2(5) . . ?
C31 C30 H30A 109.8 . . ?
N3 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
N3 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C36 118.4(6) . . ?
C32 C31 C30 122.5(5) . . ?
C36 C31 C30 118.9(5) . . ?
C33 C32 C31 123.3(6) . . ?
C33 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C32 C33 C34 117.3(6) . . ?
C32 C33 C37 121.0(7) . . ?
C34 C33 C37 121.7(7) . . ?
C35 C34 C33 122.1(6) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 119.0(6) . . ?
C34 C35 C38 122.3(5) . . ?
C36 C35 C38 118.6(5) . . ?
O3 C36 C31 119.8(5) . . ?
O3 C36 C35 120.4(5) . . ?
C31 C36 C35 119.8(5) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 N4 110.3(5) . . ?
C35 C38 H38A 109.6 . . ?
N4 C38 H38A 109.6 . . ?
C35 C38 H38B 109.6 . . ?
N4 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
N4 C39 C40 110.1(5) . . ?
N4 C39 C44 112.9(5) . . ?
C40 C39 C44 110.6(5) . . ?
N4 C39 H39 107.7 . . ?
C40 C39 H39 107.7 . . ?
C44 C39 H39 107.7 . . ?
C41 C40 C39 112.0(6) . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 109.4(5) . . ?
C42 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C43 C42 C41 110.3(6) . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 C44 113.3(6) . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
N5 C44 C43 110.3(5) . . ?
N5 C44 C39 107.5(5) . . ?
C43 C44 C39 111.8(5) . . ?
N5 C44 H44 109.1 . . ?
C43 C44 H44 109.1 . . ?
C39 C44 H44 109.1 . . ?
N5 C45 C3 114.4(5) . . ?
N5 C45 H45A 108.7 . . ?
C3 C45 H45A 108.7 . . ?
N5 C45 H45B 108.7 . . ?
C3 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C46 O4 Sm1 128.3(3) . . ?
C46 O5 Sm2 148.8(3) . . ?
C46 O5 Sm2 94.8(3) . 2_656 ?
Sm2 O5 Sm2 116.24(13) . 2_656 ?
C46 O6 Sm2 95.9(3) . 2_656 ?
O4 C46 O6 121.8(4) . . ?
O4 C46 O5 121.9(4) . . ?
O6 C46 O5 116.3(4) . . ?
O4 C46 Sm2 175.8(5) . 2_656 ?
O6 C46 Sm2 57.8(2) . 2_656 ?
O5 C46 Sm2 58.7(2) . 2_656 ?
Sm1 O1W H1W1 109.4 . . ?
Sm1 O1W H1W2 109.4 . . ?
H1W1 O1W H1W2 109.5 . . ?
Sm2 O3W H3W1 102.2 . . ?
Sm2 O3W H3W2 111.3 . . ?
H3W1 O3W H3W2 104.7 . . ?
N7 O10 Sm2 145.8(5) . . ?
O10 N7 O11 119.4(8) . . ?
O10 N7 O12 120.9(8) . . ?
O11 N7 O12 119.7(8) . . ?
O13 N8 O15 121.8(10) . . ?
O13 N8 O14 119.0(10) . . ?
O15 N8 O14 119.2(9) . . ?
C1M O1M H1M 109.1 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
Sm2 O2W H2W1 109.4 . . ?
Sm2 O2W H2W2 109.4 . . ?
H2W1 O2W H2W2 109.5 . . ?
C3MB O3MB H3MB 109.5 . . ?
O3MB C3MB H3M4 109.5 . . ?
O3MB C3MB H3M5 109.5 . . ?
H3M4 C3MB H3M5 109.5 . . ?
O3MB C3MB H3M6 109.5 . . ?
H3M4 C3MB H3M6 109.5 . . ?
H3M5 C3MB H3M6 109.5 . . ?
N6A O7A Sm2 141.9(7) . . ?
O7A N6A O9A 120.3(5) . . ?
O7A N6A O8A 119.4(5) . . ?
O9A N6A O8A 119.5(5) . . ?
C4MD O4MD H4MD 109.5 . . ?
O4MD C4MD H4MX 109.5 . . ?
O4MD C4MD H4MY 109.5 . . ?
H4MX C4MD H4MY 109.5 . . ?
O4MD C4MD H4MZ 109.5 . . ?
H4MX C4MD H4MZ 109.5 . . ?
H4MY C4MD H4MZ 109.5 . . ?
C2MB O2MB H2MB 108.4 . . ?
O2MB C2MB H2M4 109.5 . . ?
O2MB C2MB H2M5 109.5 . . ?
H2M4 C2MB H2M5 109.5 . . ?
O2MB C2MB H2M6 109.5 . . ?
H2M4 C2MB H2M6 109.5 . . ?
H2M5 C2MB H2M6 109.5 . . ?
H5W1 O5W H5W2 104.7 . . ?
C2MC O2MC H2MC 109.5 . . ?
O2MC C2MC H2M7 109.5 . . ?
O2MC C2MC H2M8 109.5 . . ?
H2M7 C2MC H2M8 109.5 . . ?
O2MC C2MC H2M9 109.5 . . ?
H2M7 C2MC H2M9 109.5 . . ?
H2M8 C2MC H2M9 109.5 . . ?
C3MA O3MA H3MA 111.0 . . ?
O3MA C3MA H3M1 109.8 . . ?
O3MA C3MA H3M2 109.3 . . ?
H3M1 C3MA H3M2 109.5 . . ?
O3MA C3MA H3M3 109.3 . . ?
H3M1 C3MA H3M3 109.5 . . ?
H3M2 C3MA H3M3 109.5 . . ?
N6B O7B Sm2 145.9(13) . . ?
O7B N6B O9B 122.8(12) . . ?
O7B N6B O8B 117.2(11) . . ?
O9B N6B O8B 119.3(12) . . ?
C4MC O4MC H4MC 109.5 . . ?
O4MC C4MC H4M7 109.5 . . ?
O4MC C4MC H4M8 109.5 . . ?
H4M7 C4MC H4M8 109.5 . . ?
O4MC C4MC H4M9 109.5 . . ?
H4M7 C4MC H4M9 109.5 . . ?
H4M8 C4MC H4M9 109.5 . . ?
C2MA O2MA H2MA 109.2 . . ?
O2MA C2MA H2M1 109.5 . . ?
O2MA C2MA H2M2 109.5 . . ?
H2M1 C2MA H2M2 109.5 . . ?
O2MA C2MA H2M3 109.5 . . ?
H2M1 C2MA H2M3 109.5 . . ?
H2M2 C2MA H2M3 109.5 . . ?
C4MA O4MA H4MA 109.4 . . ?
O4MA C4MA H4M1 109.5 . . ?
O4MA C4MA H4M2 109.5 . . ?
H4M1 C4MA H4M2 109.5 . . ?
O4MA C4MA H4M3 109.5 . . ?
H4M1 C4MA H4M3 109.5 . . ?
H4M2 C4MA H4M3 109.5 . . ?
H4W1 O4W H4W2 104.6 . . ?
C4MB O4MB H4MB 109.0 . . ?
O4MB C4MB H4M4 109.5 . . ?
O4MB C4MB H4M5 110.2 . . ?
H4M4 C4MB H4M5 109.5 . . ?
O4MB C4MB H4M6 108.7 . . ?
H4M4 C4MB H4M6 109.5 . . ?
H4M5 C4MB H4M6 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A^e H1A1^e O4MA^e 1.00 2.35 3.31(3) 160.5 2_656 yes
N1B^d H1B1^d O4MC^d 1.00 2.39 3.32(4) 155.5 2_656 yes
N2A^e H2A^e O9A^b 1.00 1.92 2.86(3) 156.1 . yes
N2A^e H2A^e O6W^a 1.00 2.29 3.28(3) 171.0 . yes
N2B^d H2B^d O9B^d 1.00 2.11 3.04(3) 153.9 . yes
N2B^d H2B^d O6X^c 1.00 2.41 3.39(4) 164.4 . yes
N3 H3N O12^b 1.00 2.04 2.989(13) 158.1 . yes
N3 H3N O3X^a 1.00 2.48 3.46(6) 168.9 . yes
N5 H5A O1 0.91 2.08 2.697(6) 124.0 . yes
N5 H5B O14 0.91 2.08 2.861(8) 143.0 . yes
N9 H9N O1M 1.00 2.17 3.141(7) 163.7 . yes
C27 H27A O7W^a 0.99 2.52 3.35(4) 141.7 . yes
C29 H29 O6 1.00 2.32 3.086(6) 132.4 2_656 yes
C37 H37A O14 0.98 2.51 3.342(13) 142.7 . yes
C40 H40A O4X^e 0.99 2.52 3.36(3) 142.1 3 yes
O1M H1M O5X^b 0.84 1.82 2.66(2) 171.3 4_647 yes
O1M H1M O5W^c 0.84 1.92 2.75(3) 172.9 4_647 yes
O2MC^c H2MC^c O13 0.84 2.04 2.61(6) 124.5 . yes
O2MC^c H2MC^c O14 0.84 1.83 2.66(6) 167.3 . yes
C2MC^c H2M9^c O13 0.98 2.31 2.83(5) 112.0 . yes
O2MB^b H2MB^b O13 0.84 2.08 2.84(2) 151.2 . yes
O3MA^c H3MA^c O6X^c 0.96 1.88 2.48(5) 117.7 . yes
O3MB^a H3MB^a O6W^a 0.84 2.09 2.62(4) 120.6 . yes
C3MB^a H3M4^a O6 0.98 2.45 3.38(12) 158.3 3_445 yes
C3MB^a H3M6^a O6W^a 0.98 1.81 2.54(12) 128.8 . yes
O4MA^e H4MA^e O4 0.84 2.27 2.91(3) 133.5 2_656 yes
O4MA^e H4MA^e O6 0.84 2.32 2.88(3) 124.5 2_656 yes
C4MA^e H4M1^e O6 0.98 2.02 2.80(2) 134.9 2_656 yes
C4MA^e H4M3^e O4X^e 0.98 2.07 2.89(6) 139.4 4_556 yes
O4MB^f H4MB^f O6 0.84 2.04 2.78(3) 145.9 2_656 yes
O4MC^d H4MC^d O6 0.84 2.03 2.87(4) 176.1 2_656 yes
C4MC^d H4M8^d O9B^d 0.98 2.06 2.92(7) 145.6 . yes
O4MD^b H4MD^b O9A^b 0.84 1.66 2.49(5) 166.2 . yes
O1W H1W1 O4X^e 0.84 1.88 2.50(3) 130.1 3 yes
O1W H1W1 O4W^f 0.84 2.07 2.711(15) 132.9 3 yes
O1W H1W2 O1M 0.84 1.86 2.673(7) 162.7 . yes
O2W^a H2W1^a O7A^b 0.84 2.08 2.80(1) 143.9 2_656 yes
O2W^a H2W1^a O7B^d 0.84 2.08 2.80(1) 143.9 2_656 yes
O2W^a H2W2^a O6W^a 0.84 2.09 2.87(3) 154.8 . yes
O3W^a H3W2^a O10^b 0.84 1.91 2.71(1) 159.1 2_656 yes
O4W^f H4W1^f O4MB^f 0.84 1.96 2.72(4) 149.8 4_546 yes
O4W^f H4W2^f O9W^f 0.84 2.18 2.86(4) 137.7 . yes
O5W^c H5W2^c O2MC^c 0.84 2.27 3.03(5) 151.0 . yes
O5W^c H5W2^c O2MC^c 0.84 1.94 2.53(6) 126.4 2_657 yes
O5W^c H5W1^c O14 0.84 2.51 3.01(3) 119.3 . yes

_refine_diff_density_max         0.701
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.104



# start Validation Reply Form
_vrf_PLAT430_wydrsm2a            
;
PROBLEM: Short Inter D...A Contact O14  ..O5X . 2.79 Ang.
					x,y,z = 1_555 Check
RESPONSE: 
Hydrogen bond between O5X and O14 atoms should be considered. However,  
H-atomes of the water molecule with O5X O-atom were not found in the difference 
Fourier map, due to their too small occupancies (30 %). 
;

_vrf_PLAT420_wydrsm2a            
;
PROBLEM:  D-H Bond Without Acceptor  O3W      --H3W1     .     Please Check
RESPONSE: For water molecule with O3W O-atom only one H-bond may be found
and it is formed between O3W and O10 atoms. This H-bond was added to the H-bonds
list in the CIF file:
'O3W^a H3W2^a O10^b 0.84 1.91 2.71(1) 159.1 2_656 yes'
the distances and angle values were copied from the RTAB list in the LST file:
'1.9086  H3W2^a - O10^b_$1, 
159.06  O3W^a - H3W2^a - O10^b_$1, 
2.7098 (0.0094)  O3W^a - O10^b_$1'
;
# end Validation Reply Form



####################################################################### 
# 
# 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_wydrgd1ab
_database_code_depnum_ccdc_archive 'CCDC 2267815'
loop_
_audit_author_name
_audit_author_address
'Karol Wydra'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2023-07-28 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Gd4, (C45 H64 N6 O3)2, (C O3)2, (N O3)2, (H2 O)4]0.5, [Gd4, (C45 H63 N6 O3)2, (C O3)2, (N O3)2, (H2 O)4]0.5, (N O3), 6.38(C H4 O), 6.7(H2 O)'
_chemical_formula_sum            'C98.38 H173.92 Gd4 N15 O38.08'
_chemical_formula_weight         2805.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   20.134(5)
_cell_length_b                   16.859(4)
_cell_length_c                   19.337(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.91(3)
_cell_angle_gamma                90
_cell_volume                     6371(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    67113
_cell_measurement_theta_min      2.3430
_cell_measurement_theta_max      75.6250

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             2860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.139
_exptl_absorpt_coefficient_mu    13.910
_shelx_estimated_absorpt_T_min   0.109
_shelx_estimated_absorpt_T_max   0.248
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.067
_exptl_absorpt_correction_T_max  0.445
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            107537
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.354
_diffrn_reflns_theta_max         75.738
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             12557
_reflns_number_gt                12130
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_max     0.895
_reflns_Friedel_fraction_full    0.945

_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
For the H-bonds between atoms, that were assigned to different PARTs, 
the RTAB instructions were utilized:

RTAB hbond h2w1 o7_$1
RTAB hbond o2w h2w1 o7_$1
RTAB hbond o2w o7_$1
RTAB hbond h3w2 o10_$1
RTAB hbond o3w h3w2 o10_$1
RTAB hbond o3w o10_$1

The obtained distances and angles values for given 
H-bonds were added to the H-bonds list in the CIF file:

O2W^a H2W1^a O7^b 0.84 1.95 2.750(10) 158.6 2_656 yes
O3W^a H3W2^a O10^b 0.84 1.89 2.692(11) 160.7 2_656 yes
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²+18.8747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5077 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         12557
_refine_ls_number_parameters     843
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.034
_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
Gd1 Gd 0.60947(2) 0.36869(2) 0.73505(2) 0.01913(10) Uani 1 1 d . . . . .
Gd2 Gd 0.44858(2) 0.36447(2) 0.58026(2) 0.01706(10) Uani 1 1 d . . . . .
O1 O 0.5679(2) 0.4220(3) 0.8238(2) 0.0231(9) Uani 1 1 d . . . . .
O2 O 0.5212(2) 0.2884(3) 0.6756(3) 0.0193(9) Uani 1 1 d . . . . .
O3 O 0.5151(3) 0.4438(3) 0.6720(3) 0.0193(9) Uani 1 1 d . . . . .
N1 N 0.6698(3) 0.2384(4) 0.7085(3) 0.0233(11) Uani 1 1 d . . . . .
H1N H 0.708586 0.258002 0.689223 0.028 Uiso 1 1 calc R U . . .
N2 N 0.3687(3) 0.2773(4) 0.6449(3) 0.0225(11) Uani 1 1 d . . . . .
H2N H 0.350168 0.234384 0.609799 0.027 Uiso 1 1 calc R U . . .
N3 N 0.3582(3) 0.4416(3) 0.6284(3) 0.0199(11) Uani 1 1 d . . . . .
H3N H 0.347682 0.491214 0.599466 0.024 Uiso 1 1 calc R U . . .
N4 N 0.6556(3) 0.5252(4) 0.7272(3) 0.0225(11) Uani 1 1 d . . . . .
H4N H 0.695185 0.514301 0.705731 0.027 Uiso 1 1 calc R U . . .
N5 N 0.5983(3) 0.5758(4) 0.8480(3) 0.0288(13) Uani 1 1 d . . . . .
H5A H 0.577303 0.542269 0.812580 0.12(6) Uiso 1 1 calc R . . . .
H5B H 0.585912 0.625990 0.832934 0.02(4) Uiso 0.5 1 calc R . P . .
N9 N 0.6339(3) 0.2653(3) 0.8394(3) 0.0242(11) Uani 1 1 d . . . . .
H9N H 0.673278 0.287943 0.875813 0.029 Uiso 1 1 calc R U . . .
C1 C 0.5756(4) 0.2650(4) 0.8746(4) 0.0285(15) Uani 1 1 d . . . . .
H1A H 0.531864 0.266927 0.837918 0.034 Uiso 1 1 calc R U . . .
H1B H 0.576503 0.215505 0.902285 0.034 Uiso 1 1 calc R U . . .
C2 C 0.5772(3) 0.4115(4) 0.8943(3) 0.0214(13) Uani 1 1 d . . . . .
C3 C 0.5820(3) 0.4770(4) 0.9407(4) 0.0256(14) Uani 1 1 d . . . . .
C4 C 0.5924(4) 0.4649(5) 1.0135(4) 0.0273(14) Uani 1 1 d . . . . .
H4 H 0.597554 0.509480 1.044374 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5956(3) 0.3888(5) 1.0426(4) 0.0293(16) Uani 1 1 d . . . . .
C6 C 0.5896(4) 0.3246(4) 0.9962(4) 0.0258(14) Uani 1 1 d . . . . .
H6 H 0.591845 0.272381 1.015017 0.031 Uiso 1 1 calc R U . . .
C7 C 0.5804(4) 0.3347(4) 0.9229(4) 0.0247(14) Uani 1 1 d . . . . .
C8 C 0.6056(4) 0.3762(6) 1.1224(3) 0.0379(17) Uani 1 1 d . . . . .
H8A H 0.651699 0.393443 1.147190 0.057 Uiso 1 1 calc R U . . .
H8B H 0.600125 0.319761 1.131953 0.057 Uiso 1 1 calc R U . . .
H8C H 0.571597 0.407130 1.139495 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6564(4) 0.1852(4) 0.8244(4) 0.0268(15) Uani 1 1 d . . . . .
H9 H 0.615270 0.153166 0.801156 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6945(5) 0.1426(5) 0.8923(4) 0.0367(18) Uani 1 1 d . . . . .
H10A H 0.732297 0.176932 0.918075 0.044 Uiso 1 1 calc R U . . .
H10B H 0.662713 0.134471 0.923524 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7238(5) 0.0628(5) 0.8780(4) 0.045(2) Uani 1 1 d . . . . .
H11A H 0.685984 0.026155 0.856847 0.053 Uiso 1 1 calc R U . . .
H11B H 0.749802 0.039604 0.923542 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7712(5) 0.0724(5) 0.8270(4) 0.0389(19) Uani 1 1 d . . . . .
H12A H 0.810925 0.105900 0.849527 0.047 Uiso 1 1 calc R U . . .
H12B H 0.788512 0.019841 0.816695 0.047 Uiso 1 1 calc R U . . .
C13 C 0.7317(4) 0.1108(5) 0.7582(4) 0.0309(16) Uani 1 1 d . . . . .
H13A H 0.693241 0.075883 0.735004 0.037 Uiso 1 1 calc R U . . .
H13B H 0.762244 0.116713 0.725278 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7036(4) 0.1927(5) 0.7720(4) 0.0277(14) Uani 1 1 d . . . . .
H14 H 0.743952 0.224902 0.797065 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6277(3) 0.1910(4) 0.6487(4) 0.0236(13) Uani 1 1 d . . . . .
H15A H 0.655697 0.147033 0.637108 0.028 Uiso 1 1 calc R U . . .
H15B H 0.613827 0.225147 0.606028 0.028 Uiso 1 1 calc R U . . .
C16 C 0.5650(4) 0.1575(4) 0.6667(4) 0.0219(13) Uani 1 1 d . . . . .
C17 C 0.5550(4) 0.0763(4) 0.6708(4) 0.0309(15) Uani 1 1 d . . . . .
H17 H 0.588000 0.041389 0.659739 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4986(5) 0.0442(5) 0.6904(5) 0.0379(18) Uani 1 1 d . . . . .
C19 C 0.4499(4) 0.0952(5) 0.7037(5) 0.0374(18) Uani 1 1 d . . . . .
H19 H 0.410663 0.074094 0.716406 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4569(4) 0.1787(4) 0.6989(4) 0.0258(14) Uani 1 1 d . . . . .
C21 C 0.5152(4) 0.2099(4) 0.6810(4) 0.0210(13) Uani 1 1 d . . . . .
C22 C 0.4918(6) -0.0435(5) 0.6964(8) 0.061(3) Uani 1 1 d . . . . .
H22A H 0.456164 -0.062982 0.656194 0.092 Uiso 1 1 calc R U . . .
H22B H 0.479443 -0.056234 0.741148 0.092 Uiso 1 1 calc R U . . .
H22C H 0.535504 -0.068881 0.695872 0.092 Uiso 1 1 calc R U . . .
C23 C 0.4030(4) 0.2343(4) 0.7103(4) 0.0266(14) Uani 1 1 d . . . . .
H23A H 0.368284 0.203932 0.727986 0.032 Uiso 1 1 calc R U . . .
H23B H 0.423943 0.273222 0.747498 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3066(3) 0.3175(4) 0.6573(4) 0.0249(13) Uani 1 1 d . . . . .
H24 H 0.315153 0.329803 0.709261 0.030 Uiso 1 1 calc R U . . .
C25 C 0.2429(4) 0.2655(5) 0.6371(5) 0.0353(18) Uani 1 1 d . . . . .
H25A H 0.233857 0.251920 0.585839 0.042 Uiso 1 1 calc R U . . .
H25B H 0.251054 0.215550 0.664650 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1807(4) 0.3071(5) 0.6516(6) 0.043(2) Uani 1 1 d . . . . .
H26A H 0.187401 0.314888 0.703533 0.052 Uiso 1 1 calc R U . . .
H26B H 0.139798 0.273285 0.634769 0.052 Uiso 1 1 calc R U . . .
C27 C 0.1688(4) 0.3879(5) 0.6138(5) 0.0390(19) Uani 1 1 d . . . . .
H27A H 0.156401 0.379800 0.561602 0.047 Uiso 1 1 calc R U . . .
H27B H 0.130237 0.415411 0.627212 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2327(4) 0.4389(4) 0.6344(4) 0.0297(16) Uani 1 1 d . . . . .
H28A H 0.243049 0.450663 0.686056 0.036 Uiso 1 1 calc R U . . .
H28B H 0.224875 0.489873 0.608234 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2938(3) 0.3956(4) 0.6166(4) 0.0232(13) Uani 1 1 d . . . . .
H29 H 0.280190 0.382027 0.564732 0.028 Uiso 1 1 calc R U . . .
C30 C 0.3870(4) 0.4663(4) 0.7034(4) 0.0234(13) Uani 1 1 d . . . . .
H30A H 0.411102 0.421108 0.731183 0.028 Uiso 1 1 calc R U . . .
H30B H 0.349594 0.483241 0.725255 0.028 Uiso 1 1 calc R U . . .
C31 C 0.4360(3) 0.5337(4) 0.7043(4) 0.0223(13) Uani 1 1 d . . . . .
C32 C 0.4188(4) 0.6110(4) 0.7183(4) 0.0297(15) Uani 1 1 d . . . . .
H32 H 0.377061 0.620405 0.731535 0.036 Uiso 1 1 calc R U . . .
C33 C 0.4613(4) 0.6750(5) 0.7133(5) 0.0348(17) Uani 1 1 d . . . . .
C34 C 0.5223(4) 0.6593(4) 0.6940(4) 0.0277(15) Uani 1 1 d . . . . .
H34 H 0.551252 0.702402 0.688993 0.033 Uiso 1 1 calc R U . . .
C35 C 0.5425(4) 0.5823(4) 0.6817(4) 0.0225(13) Uani 1 1 d . . . . .
C36 C 0.4979(3) 0.5185(4) 0.6861(3) 0.0198(13) Uani 1 1 d . . . . .
C37 C 0.4401(5) 0.7585(5) 0.7246(6) 0.049(2) Uani 1 1 d . . . . .
H37A H 0.470816 0.795783 0.708882 0.073 Uiso 1 1 calc R U . . .
H37B H 0.442649 0.766903 0.775349 0.073 Uiso 1 1 calc R U . . .
H37C H 0.393087 0.767241 0.697064 0.073 Uiso 1 1 calc R U . . .
C38 C 0.6092(4) 0.5651(4) 0.6651(4) 0.0242(14) Uani 1 1 d . . . . .
H38A H 0.630327 0.615150 0.654254 0.029 Uiso 1 1 calc R U . . .
H38B H 0.602134 0.530336 0.622733 0.029 Uiso 1 1 calc R U . . .
C39 C 0.6891(4) 0.5835(4) 0.7832(3) 0.0238(14) Uani 1 1 d . . . . .
H39 H 0.670520 0.637076 0.766900 0.029 Uiso 1 1 calc R U . . .
C40 C 0.7665(4) 0.5862(5) 0.7900(4) 0.0290(15) Uani 1 1 d . . . . .
H40A H 0.786082 0.532900 0.803248 0.035 Uiso 1 1 calc R U . . .
H40B H 0.775164 0.600215 0.743204 0.035 Uiso 1 1 calc R U . . .
C41 C 0.8025(5) 0.6464(6) 0.8458(4) 0.042(2) Uani 1 1 d . . . . .
H41A H 0.852408 0.644943 0.849542 0.050 Uiso 1 1 calc R U . . .
H41B H 0.785883 0.700511 0.830793 0.050 Uiso 1 1 calc R U . . .
C42 C 0.7885(5) 0.6277(7) 0.9183(5) 0.050(2) Uani 1 1 d . . . . .
H42A H 0.808717 0.575596 0.935222 0.061 Uiso 1 1 calc R U . . .
H42B H 0.810144 0.668485 0.953286 0.061 Uiso 1 1 calc R U . . .
C43 C 0.7120(5) 0.6259(6) 0.9126(4) 0.042(2) Uani 1 1 d . . . . .
H43A H 0.693195 0.679872 0.901097 0.050 Uiso 1 1 calc R U . . .
H43B H 0.703957 0.610712 0.959337 0.050 Uiso 1 1 calc R U . . .
C44 C 0.6736(4) 0.5684(5) 0.8562(4) 0.0275(15) Uani 1 1 d . . . . .
H44 H 0.687879 0.513112 0.871591 0.033 Uiso 1 1 calc R U . . .
C45 C 0.5702(4) 0.5593(5) 0.9123(4) 0.0307(15) Uani 1 1 d . . . . .
H45A H 0.591258 0.596886 0.950656 0.037 Uiso 1 1 calc R U . . .
H45B H 0.520294 0.569598 0.899494 0.037 Uiso 1 1 calc R U . . .
O4 O 0.6519(2) 0.3868(3) 0.6332(2) 0.0231(10) Uani 1 1 d . . . . .
O5 O 0.5554(2) 0.3685(3) 0.5484(2) 0.0220(8) Uani 1 1 d . . . . .
O6 O 0.6543(2) 0.3677(4) 0.5193(2) 0.0258(9) Uani 1 1 d . . . . .
C46 C 0.6216(3) 0.3750(4) 0.5689(3) 0.0204(11) Uani 1 1 d . . . . .
O1W O 0.7289(3) 0.3840(3) 0.7943(3) 0.0344(12) Uani 1 1 d . . . . .
H1WA H 0.753615 0.355567 0.774781 0.052 Uiso 1 1 d R U . . .
H1WB H 0.734165 0.370037 0.836798 0.052 Uiso 1 1 d R U . . .
O1M O 0.7711(4) 0.3403(4) 0.9301(3) 0.0563(19) Uani 1 1 d . . . . .
H1MA H 0.808127 0.314324 0.938206 0.084 Uiso 1 1 d R U . . .
C1M C 0.7684(5) 0.3870(7) 0.9903(6) 0.062(3) Uani 1 1 d . . . . .
H1M1 H 0.795217 0.435444 0.990310 0.093 Uiso 1 1 calc R U . . .
H1M2 H 0.787266 0.356685 1.033813 0.093 Uiso 1 1 calc R U . . .
H1M3 H 0.720712 0.401003 0.988314 0.093 Uiso 1 1 calc R U . . .
O2W O 0.4468(3) 0.2303(3) 0.5333(3) 0.0253(10) Uani 0.5 1 d . . P A 1
H2W1 H 0.483570 0.221500 0.521233 0.038 Uiso 0.5 1 d R U P A 1
H2W2 H 0.442712 0.197627 0.564815 0.038 Uiso 0.5 1 d R U P A 1
O3M O 0.3519(9) 0.1130(9) 0.5281(9) 0.062(4) Uani 0.5 1 d D U P B 1
H3M H 0.323322 0.099413 0.551186 0.093 Uiso 0.5 1 calc R U P B 1
C3M C 0.3882(13) 0.0448(11) 0.5137(14) 0.075(7) Uani 0.5 1 d D U P B 1
H3M1 H 0.384578 0.041097 0.462320 0.113 Uiso 0.5 1 calc R U P B 1
H3M2 H 0.368607 -0.002868 0.529873 0.113 Uiso 0.5 1 calc R U P B 1
H3M3 H 0.436513 0.049384 0.538896 0.113 Uiso 0.5 1 calc R U P B 1
O7 O 0.4468(3) 0.2303(3) 0.5333(3) 0.0253(10) Uani 0.5 1 d D . P A 2
O8 O 0.4458(8) 0.1040(6) 0.5057(8) 0.047(3) Uani 0.5 1 d D U P A 2
O9 O 0.3555(7) 0.1570(9) 0.5345(8) 0.045(3) Uani 0.5 1 d D U P A 2
N6 N 0.4158(7) 0.1635(6) 0.5253(9) 0.042(3) Uani 0.5 1 d D U P A 2
O3W O 0.4477(3) 0.5048(3) 0.5322(3) 0.0273(11) Uani 0.5 1 d . . P A 1
H3W1 H 0.407563 0.517257 0.511008 0.041 Uiso 0.5 1 d R U P A 1
H3W2 H 0.473093 0.507121 0.503575 0.041 Uiso 0.5 1 d R U P A 1
O3Y O 0.424(3) 0.703(4) 0.502(3) 0.071(15) Uiso 0.15 1 d . . P C 1
O10 O 0.4477(3) 0.5048(3) 0.5322(3) 0.0273(11) Uani 0.5 1 d D . P A 2
O11 O 0.4415(8) 0.6306(7) 0.5023(8) 0.052(3) Uani 0.5 1 d D U P A 2
O12 O 0.3504(6) 0.5706(10) 0.5211(8) 0.053(4) Uani 0.5 1 d D U P A 2
N7 N 0.4133(5) 0.5704(6) 0.5208(7) 0.027(2) Uani 0.5 1 d D U P A 2
O3X O 0.3907(12) 0.7767(15) 0.5325(13) 0.067(6) Uiso 0.35 1 d . . P D 2
H3X1 H 0.381939 0.770270 0.489222 0.101 Uiso 0.35 1 d R U P D 2
H3X2 H 0.416824 0.741665 0.552036 0.101 Uiso 0.35 1 d R U P D 2
O13 O 0.6378(11) 0.7816(12) 0.8077(10) 0.097(6) Uani 0.5 1 d D U P E 1
O14 O 0.5897(9) 0.8725(10) 0.8577(9) 0.088(5) Uani 0.5 1 d D U P E 1
O15 O 0.5625(14) 0.7445(14) 0.8669(16) 0.067(7) Uani 0.5 1 d D U P E 1
N8 N 0.5981(10) 0.7993(9) 0.8479(10) 0.074(5) Uani 0.5 1 d D U P E 1
O4W O 0.5703(15) 0.7309(17) 0.8820(16) 0.045(6) Uani 0.4 1 d . U P F 2
H4W1 H 0.530231 0.739698 0.858333 0.068 Uiso 0.4 1 d R U P F 2
H4W2 H 0.595091 0.759466 0.862862 0.068 Uiso 0.4 1 d R U P F 2
O5W O 0.642(3) 0.870(5) 0.814(3) 0.085(15) Uiso 0.15 1 d . . P G 2
O2M O 0.8717(7) 0.2337(9) 0.9729(7) 0.046(3) Uani 0.5 1 d D U P H 1
H2M H 0.892711 0.254841 1.011238 0.069 Uiso 0.5 1 calc R U P H 1
C2M C 0.9171(10) 0.2208(14) 0.9293(10) 0.052(4) Uani 0.5 1 d D U P H 1
H2M1 H 0.916633 0.266832 0.898283 0.077 Uiso 0.5 1 calc R U P H 1
H2M2 H 0.902957 0.173429 0.900043 0.077 Uiso 0.5 1 calc R U P H 1
H2M3 H 0.963385 0.212983 0.959102 0.077 Uiso 0.5 1 calc R U P H 1
O2X O 0.889(2) 0.225(2) 0.956(3) 0.056(12) Uiso 0.2 1 d D . P I 2
H2X H 0.898683 0.239630 0.998911 0.085 Uiso 0.2 1 calc R U P I 2
C2X C 0.942(2) 0.174(3) 0.945(3) 0.041(9) Uiso 0.2 1 d D . P I 2
H2X1 H 0.978925 0.205392 0.934096 0.062 Uiso 0.2 1 calc R U P I 2
H2X2 H 0.923155 0.138248 0.904476 0.062 Uiso 0.2 1 calc R U P I 2
H2X3 H 0.959717 0.141836 0.987614 0.062 Uiso 0.2 1 calc R U P I 2
O6M O 0.7796(9) 0.3109(11) 0.5935(10) 0.054(4) Uani 0.5 1 d D U P J 1
H6M H 0.800875 0.318845 0.635960 0.081 Uiso 0.5 1 calc R U P J 1
C6M C 0.7856(15) 0.2294(12) 0.5760(12) 0.075(7) Uani 0.5 1 d D U P J 1
H6M1 H 0.831033 0.209842 0.600262 0.113 Uiso 0.5 1 calc R U P J 1
H6M2 H 0.779305 0.224081 0.524371 0.113 Uiso 0.5 1 calc R U P J 1
H6M3 H 0.750502 0.198462 0.591342 0.113 Uiso 0.5 1 calc R U P J 1
O6X O 0.768(2) 0.288(2) 0.610(2) 0.055(12) Uiso 0.25 1 d D . P K 2
H6X H 0.731192 0.298814 0.621150 0.082 Uiso 0.25 1 calc R U P K 2
C6X C 0.794(2) 0.357(3) 0.585(2) 0.055(10) Uiso 0.25 1 d D . P K 2
H6X1 H 0.806031 0.396131 0.623474 0.082 Uiso 0.25 1 calc R U P K 2
H6X2 H 0.759917 0.379435 0.545109 0.082 Uiso 0.25 1 calc R U P K 2
H6X3 H 0.835566 0.343509 0.568791 0.082 Uiso 0.25 1 calc R U P K 2
O6W O 0.7605(8) 0.1547(10) 0.5776(8) 0.059(4) Uani 0.5 1 d . U P L 2
H6W1 H 0.729670 0.139363 0.544496 0.088 Uiso 0.5 1 d R U P L 2
H6W2 H 0.794513 0.127035 0.580213 0.088 Uiso 0.5 1 d R U P L 2
O4M O 0.928(3) 0.456(4) 0.889(4) 0.063(16) Uiso 0.12 1 d D . P M 2
H4M H 0.892168 0.465546 0.857600 0.094 Uiso 0.12 1 calc R U P M 2
C4M C 0.964(6) 0.528(5) 0.909(7) 0.08(3) Uiso 0.12 1 d D . P M 2
H4M1 H 0.951074 0.566935 0.871073 0.122 Uiso 0.12 1 calc R U P M 2
H4M2 H 1.013605 0.517875 0.918749 0.122 Uiso 0.12 1 calc R U P M 2
H4M3 H 0.953243 0.548510 0.952772 0.122 Uiso 0.12 1 calc R U P M 2
O7W O 0.7639(11) 0.5431(17) 0.6107(12) 0.053(6) Uani 0.35 1 d . U P N 1
H7W1 H 0.760475 0.516007 0.574815 0.079 Uiso 0.35 1 d R U P N 1
H7W2 H 0.780159 0.516227 0.646033 0.079 Uiso 0.35 1 d R U P N 1
O7X O 0.7971(18) 0.5454(18) 0.6165(16) 0.044(7) Uani 0.25 1 d . U P O 2
H7X1 H 0.772616 0.507786 0.596135 0.065 Uiso 0.25 1 d R U P O 2
H7X2 H 0.812783 0.566327 0.584327 0.065 Uiso 0.25 1 d R U P O 2
O7Y O 0.747(2) 0.535(3) 0.567(3) 0.073(12) Uiso 0.2 1 d . . P P 3
O8W O 0.8145(4) 0.4157(5) 0.7085(5) 0.046(2) Uani 0.75 1 d . . P Q 1
H8W1 H 0.850151 0.391336 0.728982 0.069 Uiso 0.75 1 d R U P Q 1
H8W2 H 0.811900 0.453856 0.735720 0.069 Uiso 0.75 1 d R U P Q 1
O9W O 0.9033(15) 0.4225(19) 0.8415(16) 0.062(8) Uani 0.25 1 d . . P R 1
H9W1 H 0.897123 0.382929 0.865647 0.093 Uiso 0.25 1 d R U P R 1
H9W2 H 0.944748 0.419890 0.840466 0.093 Uiso 0.25 1 d R U P R 1
O5M O 1.045(4) 0.533(5) 0.907(4) 0.08(2) Uiso 0.12 1 d D . P S 1
H5M H 1.042289 0.485869 0.919322 0.119 Uiso 0.12 1 calc R U P S 1
C5M C 0.989(4) 0.577(6) 0.918(6) 0.07(2) Uiso 0.12 1 d D . P S 1
H5M1 H 0.954047 0.581483 0.872660 0.100 Uiso 0.12 1 calc R U P S 1
H5M2 H 1.003616 0.630049 0.935531 0.100 Uiso 0.12 1 calc R U P S 1
H5M3 H 0.968771 0.549500 0.952833 0.100 Uiso 0.12 1 calc R U P S 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.268(4) . ?
Gd1 O2 2.309(5) . ?
Gd1 O4 2.347(4) . ?
Gd1 O3 2.363(5) . ?
Gd1 O1W 2.415(5) . ?
Gd1 N1 2.619(6) . ?
Gd1 N9 2.622(6) . ?
Gd1 N4 2.814(6) . ?
Gd1 Gd2 3.8465(15) . ?
Gd2 O3 2.363(5) . ?
Gd2 O5 2.377(4) . ?
Gd2 O2 2.425(5) . ?
Gd2 O7 2.435(5) . ?
Gd2 O2W 2.435(5) . ?
Gd2 O6 2.466(4) 2_656 ?
Gd2 O5 2.470(4) 2_656 ?
Gd2 O10 2.540(5) . ?
Gd2 O3W 2.540(5) . ?
Gd2 N3 2.585(6) . ?
Gd2 N2 2.697(6) . ?
Gd2 C46 2.896(6) 2_656 ?
O1 C2 1.344(8) . ?
O2 C21 1.336(9) . ?
O3 C36 1.352(8) . ?
N1 C14 1.470(9) . ?
N1 C15 1.491(9) . ?
N1 H1N 1.0000 . ?
N2 C23 1.478(9) . ?
N2 C24 1.492(8) . ?
N2 H2N 1.0000 . ?
N3 C29 1.482(8) . ?
N3 C30 1.485(8) . ?
N3 H3N 1.0000 . ?
N4 C38 1.492(9) . ?
N4 C39 1.497(9) . ?
N4 H4N 1.0000 . ?
N5 C44 1.491(10) . ?
N5 C45 1.513(9) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N9 C9 1.477(9) . ?
N9 C1 1.491(9) . ?
N9 H9N 1.0000 . ?
C1 C7 1.489(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.403(10) . ?
C2 C3 1.411(9) . ?
C3 C4 1.389(10) . ?
C3 C45 1.489(10) . ?
C4 C5 1.395(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(10) . ?
C5 C8 1.523(9) . ?
C6 C7 1.395(9) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.531(10) . ?
C9 C14 1.552(10) . ?
C9 H9 1.0000 . ?
C10 C11 1.520(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.537(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.522(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.541(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 1.0000 . ?
C15 C16 1.498(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.389(10) . ?
C16 C21 1.411(9) . ?
C17 C18 1.391(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(12) . ?
C18 C22 1.491(11) . ?
C19 C20 1.421(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.404(10) . ?
C20 C23 1.490(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.523(9) . ?
C24 C25 1.525(10) . ?
C24 H24 1.0000 . ?
C25 C26 1.518(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.537(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.520(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.539(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 1.0000 . ?
C30 C31 1.503(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.390(10) . ?
C31 C36 1.399(10) . ?
C32 C33 1.395(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(12) . ?
C33 C37 1.501(11) . ?
C34 C35 1.397(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.416(9) . ?
C35 C38 1.483(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.533(10) . ?
C39 C44 1.537(9) . ?
C39 H39 1.0000 . ?
C40 C41 1.531(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.528(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.518(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.522(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O4 C46 1.264(7) . ?
O5 C46 1.300(7) . ?
O6 C46 1.292(7) . ?
O1W H1WA 0.8425 . ?
O1W H1WB 0.8369 . ?
O1M C1M 1.416(12) . ?
O1M H1MA 0.8470 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O2W H2W1 0.8400 . ?
O2W H2W2 0.8403 . ?
O3M C3M 1.426(13) . ?
O3M H3M 0.8400 . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?
O7 N6 1.279(10) . ?
O8 N6 1.274(11) . ?
O9 N6 1.272(11) . ?
O3W H3W1 0.8400 . ?
O3W H3W2 0.8399 . ?
O10 N7 1.295(9) . ?
O11 N7 1.256(11) . ?
O12 N7 1.270(11) . ?
O3X H3X1 0.8196 . ?
O3X H3X2 0.8196 . ?
O13 N8 1.277(13) . ?
O14 N8 1.267(14) . ?
O15 N8 1.276(15) . ?
O4W H4W1 0.8400 . ?
O4W H4W2 0.8400 . ?
O2M C2M 1.402(10) . ?
O2M H2M 0.8400 . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
O2X C2X 1.425(11) . ?
O2X H2X 0.8400 . ?
C2X H2X1 0.9800 . ?
C2X H2X2 0.9800 . ?
C2X H2X3 0.9800 . ?
O6M C6M 1.426(13) . ?
O6M H6M 0.8400 . ?
C6M H6M1 0.9800 . ?
C6M H6M2 0.9800 . ?
C6M H6M3 0.9800 . ?
O6X C6X 1.416(14) . ?
O6X H6X 0.8400 . ?
C6X H6X1 0.9800 . ?
C6X H6X2 0.9800 . ?
C6X H6X3 0.9800 . ?
O6W H6W1 0.8196 . ?
O6W H6W2 0.8196 . ?
O4M C4M 1.421(15) . ?
O4M H4M 0.8400 . ?
C4M H4M1 0.9800 . ?
C4M H4M2 0.9800 . ?
C4M H4M3 0.9800 . ?
O7W H7W1 0.8196 . ?
O7W H7W2 0.8196 . ?
O7X H7X1 0.8400 . ?
O7X H7X2 0.8400 . ?
O8W H8W1 0.8401 . ?
O8W H8W2 0.8401 . ?
O9W H9W1 0.8401 . ?
O9W H9W2 0.8401 . ?
O5M C5M 1.419(14) . ?
O5M H5M 0.8400 . ?
C5M H5M1 0.9800 . ?
C5M H5M2 0.9800 . ?
C5M H5M3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O2 103.23(17) . . ?
O1 Gd1 O4 149.13(16) . . ?
O2 Gd1 O4 92.89(16) . . ?
O1 Gd1 O3 77.34(17) . . ?
O2 Gd1 O3 68.25(14) . . ?
O4 Gd1 O3 84.69(16) . . ?
O1 Gd1 O1W 96.05(18) . . ?
O2 Gd1 O1W 149.11(18) . . ?
O4 Gd1 O1W 82.08(17) . . ?
O3 Gd1 O1W 140.60(17) . . ?
O1 Gd1 N1 138.87(17) . . ?
O2 Gd1 N1 75.45(17) . . ?
O4 Gd1 N1 70.44(17) . . ?
O3 Gd1 N1 134.51(17) . . ?
O1W Gd1 N1 74.16(18) . . ?
O1 Gd1 N9 73.49(17) . . ?
O2 Gd1 N9 88.49(18) . . ?
O4 Gd1 N9 133.89(16) . . ?
O3 Gd1 N9 137.04(17) . . ?
O1W Gd1 N9 74.02(18) . . ?
N1 Gd1 N9 65.39(17) . . ?
O1 Gd1 N4 81.72(17) . . ?
O2 Gd1 N4 138.37(16) . . ?
O4 Gd1 N4 68.99(16) . . ?
O3 Gd1 N4 72.84(16) . . ?
O1W Gd1 N4 67.76(17) . . ?
N1 Gd1 N4 126.96(18) . . ?
N9 Gd1 N4 131.40(17) . . ?
O1 Gd1 Gd2 101.60(12) . . ?
O2 Gd1 Gd2 36.68(12) . . ?
O4 Gd1 Gd2 76.00(11) . . ?
O3 Gd1 Gd2 35.53(11) . . ?
O1W Gd1 Gd2 157.97(13) . . ?
N1 Gd1 Gd2 100.10(12) . . ?
N9 Gd1 Gd2 123.63(13) . . ?
N4 Gd1 Gd2 101.69(11) . . ?
O3 Gd2 O5 78.09(16) . . ?
O3 Gd2 O2 66.38(13) . . ?
O5 Gd2 O2 78.15(16) . . ?
O3 Gd2 O7 139.49(17) . . ?
O5 Gd2 O7 82.10(18) . . ?
O2 Gd2 O7 75.19(17) . . ?
O3 Gd2 O2W 139.49(17) . . ?
O5 Gd2 O2W 82.10(18) . . ?
O2 Gd2 O2W 75.19(17) . . ?
O3 Gd2 O6 142.34(18) . 2_656 ?
O5 Gd2 O6 116.06(13) . 2_656 ?
O2 Gd2 O6 147.62(18) . 2_656 ?
O2W Gd2 O6 78.17(19) . 2_656 ?
O3 Gd2 O5 128.00(16) . 2_656 ?
O5 Gd2 O5 63.29(16) . 2_656 ?
O2 Gd2 O5 130.36(16) . 2_656 ?
O2W Gd2 O5 69.86(18) . 2_656 ?
O6 Gd2 O5 52.79(13) 2_656 2_656 ?
O3 Gd2 O10 72.58(17) . . ?
O5 Gd2 O10 78.80(18) . . ?
O2 Gd2 O10 136.08(17) . . ?
O7 Gd2 O10 136.93(13) . . ?
O6 Gd2 O10 76.30(19) 2_656 . ?
O5 Gd2 O10 67.07(18) 2_656 . ?
O3 Gd2 O3W 72.58(17) . . ?
O5 Gd2 O3W 78.80(18) . . ?
O2 Gd2 O3W 136.08(17) . . ?
O2W Gd2 O3W 136.93(13) . . ?
O6 Gd2 O3W 76.30(19) 2_656 . ?
O5 Gd2 O3W 67.07(18) 2_656 . ?
O3 Gd2 N3 76.48(17) . . ?
O5 Gd2 N3 146.96(18) . . ?
O2 Gd2 N3 109.88(17) . . ?
O7 Gd2 N3 130.80(17) . . ?
O2W Gd2 N3 130.80(17) . . ?
O6 Gd2 N3 74.84(16) 2_656 . ?
O5 Gd2 N3 119.56(17) 2_656 . ?
O10 Gd2 N3 73.71(17) . . ?
O3W Gd2 N3 73.71(17) . . ?
O3 Gd2 N2 104.72(18) . . ?
O5 Gd2 N2 144.42(18) . . ?
O2 Gd2 N2 71.18(17) . . ?
O7 Gd2 N2 73.12(17) . . ?
O2W Gd2 N2 73.12(17) . . ?
O6 Gd2 N2 83.76(17) 2_656 . ?
O5 Gd2 N2 127.06(17) 2_656 . ?
O10 Gd2 N2 136.44(17) . . ?
O3W Gd2 N2 136.44(17) . . ?
N3 Gd2 N2 63.76(16) . . ?
O3 Gd2 C46 139.97(18) . 2_656 ?
O5 Gd2 C46 89.73(15) . 2_656 ?
O2 Gd2 C46 148.19(18) . 2_656 ?
O7 Gd2 C46 74.07(18) . 2_656 ?
O2W Gd2 C46 74.07(18) . 2_656 ?
O6 Gd2 C46 26.36(15) 2_656 2_656 ?
O5 Gd2 C46 26.55(15) 2_656 2_656 ?
O10 Gd2 C46 67.65(18) . 2_656 ?
O3W Gd2 C46 67.65(18) . 2_656 ?
N3 Gd2 C46 96.35(17) . 2_656 ?
N2 Gd2 C46 106.99(18) . 2_656 ?
C2 O1 Gd1 136.9(4) . . ?
C21 O2 Gd1 128.0(4) . . ?
C21 O2 Gd2 122.3(4) . . ?
Gd1 O2 Gd2 108.66(19) . . ?
C36 O3 Gd2 123.5(4) . . ?
C36 O3 Gd1 127.5(4) . . ?
Gd2 O3 Gd1 108.94(18) . . ?
C14 N1 C15 115.4(6) . . ?
C14 N1 Gd1 114.8(4) . . ?
C15 N1 Gd1 113.4(4) . . ?
C14 N1 H1N 103.7 . . ?
C15 N1 H1N 103.7 . . ?
Gd1 N1 H1N 103.7 . . ?
C23 N2 C24 108.8(5) . . ?
C23 N2 Gd2 117.2(4) . . ?
C24 N2 Gd2 116.3(4) . . ?
C23 N2 H2N 104.3 . . ?
C24 N2 H2N 104.3 . . ?
Gd2 N2 H2N 104.3 . . ?
C29 N3 C30 114.7(5) . . ?
C29 N3 Gd2 110.3(4) . . ?
C30 N3 Gd2 110.4(4) . . ?
C29 N3 H3N 107.0 . . ?
C30 N3 H3N 107.0 . . ?
Gd2 N3 H3N 107.0 . . ?
C38 N4 C39 111.9(6) . . ?
C38 N4 Gd1 108.3(4) . . ?
C39 N4 Gd1 132.3(4) . . ?
C38 N4 H4N 99.0 . . ?
C39 N4 H4N 99.0 . . ?
Gd1 N4 H4N 99.0 . . ?
C44 N5 C45 118.0(6) . . ?
C44 N5 H5A 107.8 . . ?
C45 N5 H5A 107.8 . . ?
C44 N5 H5B 107.8 . . ?
C45 N5 H5B 107.8 . . ?
H5A N5 H5B 107.1 . . ?
C9 N9 C1 113.5(6) . . ?
C9 N9 Gd1 117.8(4) . . ?
C1 N9 Gd1 109.3(4) . . ?
C9 N9 H9N 105.0 . . ?
C1 N9 H9N 105.0 . . ?
Gd1 N9 H9N 105.0 . . ?
C7 C1 N9 110.2(6) . . ?
C7 C1 H1A 109.6 . . ?
N9 C1 H1A 109.6 . . ?
C7 C1 H1B 109.6 . . ?
N9 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
O1 C2 C7 120.2(6) . . ?
O1 C2 C3 120.9(6) . . ?
C7 C2 C3 118.9(6) . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 C45 118.8(6) . . ?
C2 C3 C45 121.0(6) . . ?
C3 C4 C5 121.7(6) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 117.8(6) . . ?
C6 C5 C8 120.9(7) . . ?
C4 C5 C8 121.3(7) . . ?
C5 C6 C7 122.0(7) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 119.6(6) . . ?
C6 C7 C1 120.9(6) . . ?
C2 C7 C1 119.4(6) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N9 C9 C10 112.0(6) . . ?
N9 C9 C14 108.6(6) . . ?
C10 C9 C14 109.8(6) . . ?
N9 C9 H9 108.8 . . ?
C10 C9 H9 108.8 . . ?
C14 C9 H9 108.8 . . ?
C11 C10 C9 113.3(6) . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 C12 110.6(7) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 109.4(7) . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 C14 111.5(6) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N1 C14 C13 116.2(6) . . ?
N1 C14 C9 110.7(6) . . ?
C13 C14 C9 110.3(6) . . ?
N1 C14 H14 106.3 . . ?
C13 C14 H14 106.3 . . ?
C9 C14 H14 106.3 . . ?
N1 C15 C16 112.1(5) . . ?
N1 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C21 119.1(7) . . ?
C17 C16 C15 121.7(6) . . ?
C21 C16 C15 119.2(6) . . ?
C16 C17 C18 122.6(7) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C17 118.2(7) . . ?
C19 C18 C22 121.5(8) . . ?
C17 C18 C22 120.2(8) . . ?
C18 C19 C20 121.4(7) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 119.3(7) . . ?
C21 C20 C23 119.0(6) . . ?
C19 C20 C23 121.7(7) . . ?
O2 C21 C20 119.1(6) . . ?
O2 C21 C16 121.5(6) . . ?
C20 C21 C16 119.3(6) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C20 112.8(6) . . ?
N2 C23 H23A 109.0 . . ?
C20 C23 H23A 109.0 . . ?
N2 C23 H23B 109.0 . . ?
C20 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N2 C24 C29 110.8(5) . . ?
N2 C24 C25 112.5(6) . . ?
C29 C24 C25 109.6(6) . . ?
N2 C24 H24 107.9 . . ?
C29 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C26 C25 C24 111.6(7) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 111.3(7) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 110.6(7) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 C29 110.2(6) . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
N3 C29 C24 109.8(5) . . ?
N3 C29 C28 115.7(6) . . ?
C24 C29 C28 109.9(6) . . ?
N3 C29 H29 107.0 . . ?
C24 C29 H29 107.0 . . ?
C28 C29 H29 107.0 . . ?
N3 C30 C31 109.0(5) . . ?
N3 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
N3 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C36 119.9(6) . . ?
C32 C31 C30 121.3(6) . . ?
C36 C31 C30 118.7(6) . . ?
C31 C32 C33 121.8(7) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 117.8(7) . . ?
C34 C33 C37 121.2(8) . . ?
C32 C33 C37 121.0(8) . . ?
C33 C34 C35 122.2(7) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 118.8(6) . . ?
C34 C35 C38 122.2(6) . . ?
C36 C35 C38 119.0(6) . . ?
O3 C36 C31 120.6(6) . . ?
O3 C36 C35 119.9(6) . . ?
C31 C36 C35 119.5(6) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 N4 109.9(5) . . ?
C35 C38 H38A 109.7 . . ?
N4 C38 H38A 109.7 . . ?
C35 C38 H38B 109.7 . . ?
N4 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
N4 C39 C40 110.7(6) . . ?
N4 C39 C44 113.6(6) . . ?
C40 C39 C44 110.7(6) . . ?
N4 C39 H39 107.2 . . ?
C40 C39 H39 107.2 . . ?
C44 C39 H39 107.2 . . ?
C41 C40 C39 112.3(7) . . ?
C41 C40 H40A 109.1 . . ?
C39 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 110.4(7) . . ?
C42 C41 H41A 109.6 . . ?
C40 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C43 C42 C41 110.2(8) . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 C44 113.3(8) . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
N5 C44 C43 110.5(7) . . ?
N5 C44 C39 108.3(6) . . ?
C43 C44 C39 111.9(6) . . ?
N5 C44 H44 108.7 . . ?
C43 C44 H44 108.7 . . ?
C39 C44 H44 108.7 . . ?
C3 C45 N5 114.5(6) . . ?
C3 C45 H45A 108.6 . . ?
N5 C45 H45A 108.6 . . ?
C3 C45 H45B 108.6 . . ?
N5 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C46 O4 Gd1 128.2(4) . . ?
C46 O5 Gd2 148.0(4) . . ?
C46 O5 Gd2 95.3(3) . 2_656 ?
Gd2 O5 Gd2 116.61(16) . 2_656 ?
C46 O6 Gd2 95.7(3) . 2_656 ?
O4 C46 O6 122.3(5) . . ?
O4 C46 O5 122.1(5) . . ?
O6 C46 O5 115.7(5) . . ?
O4 C46 Gd2 174.5(5) . 2_656 ?
O6 C46 Gd2 57.9(3) . 2_656 ?
O5 C46 Gd2 58.2(3) . 2_656 ?
Gd1 O1W H1WA 110.8 . . ?
Gd1 O1W H1WB 108.2 . . ?
H1WA O1W H1WB 109.3 . . ?
C1M O1M H1MA 110.0 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
Gd2 O2W H2W1 109.4 . . ?
Gd2 O2W H2W2 109.4 . . ?
H2W1 O2W H2W2 109.5 . . ?
C3M O3M H3M 109.5 . . ?
O3M C3M H3M1 109.5 . . ?
O3M C3M H3M2 109.5 . . ?
H3M1 C3M H3M2 109.5 . . ?
O3M C3M H3M3 109.5 . . ?
H3M1 C3M H3M3 109.5 . . ?
H3M2 C3M H3M3 109.5 . . ?
N6 O7 Gd2 145.6(6) . . ?
O9 N6 O8 120.7(12) . . ?
O9 N6 O7 120.9(11) . . ?
O8 N6 O7 118.4(10) . . ?
Gd2 O3W H3W1 109.4 . . ?
Gd2 O3W H3W2 109.4 . . ?
H3W1 O3W H3W2 109.5 . . ?
N7 O10 Gd2 144.5(6) . . ?
O11 N7 O12 121.3(13) . . ?
O11 N7 O10 118.6(11) . . ?
O12 N7 O10 119.6(11) . . ?
H3X1 O3X H3X2 109.5 . . ?
O14 N8 O13 116.5(16) . . ?
O14 N8 O15 123.8(18) . . ?
O13 N8 O15 118.9(17) . . ?
H4W1 O4W H4W2 104.7 . . ?
C2M O2M H2M 109.5 . . ?
O2M C2M H2M1 109.5 . . ?
O2M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
O2M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
C2X O2X H2X 109.5 . . ?
O2X C2X H2X1 109.5 . . ?
O2X C2X H2X2 109.5 . . ?
H2X1 C2X H2X2 109.5 . . ?
O2X C2X H2X3 109.5 . . ?
H2X1 C2X H2X3 109.5 . . ?
H2X2 C2X H2X3 109.5 . . ?
C6M O6M H6M 109.5 . . ?
O6M C6M H6M1 109.5 . . ?
O6M C6M H6M2 109.5 . . ?
H6M1 C6M H6M2 109.5 . . ?
O6M C6M H6M3 109.5 . . ?
H6M1 C6M H6M3 109.5 . . ?
H6M2 C6M H6M3 109.5 . . ?
C6X O6X H6X 109.5 . . ?
O6X C6X H6X1 109.5 . . ?
O6X C6X H6X2 109.5 . . ?
H6X1 C6X H6X2 109.5 . . ?
O6X C6X H6X3 109.5 . . ?
H6X1 C6X H6X3 109.5 . . ?
H6X2 C6X H6X3 109.5 . . ?
H6W1 O6W H6W2 109.5 . . ?
C4M O4M H4M 109.5 . . ?
O4M C4M H4M1 109.5 . . ?
O4M C4M H4M2 109.5 . . ?
H4M1 C4M H4M2 109.5 . . ?
O4M C4M H4M3 109.5 . . ?
H4M1 C4M H4M3 109.5 . . ?
H4M2 C4M H4M3 109.5 . . ?
H7W1 O7W H7W2 109.5 . . ?
H7X1 O7X H7X2 104.7 . . ?
H8W1 O8W H8W2 104.7 . . ?
H9W1 O9W H9W2 104.7 . . ?
C5M O5M H5M 109.5 . . ?
O5M C5M H5M1 109.5 . . ?
O5M C5M H5M2 109.5 . . ?
H5M1 C5M H5M2 109.5 . . ?
O5M C5M H5M3 109.5 . . ?
H5M1 C5M H5M3 109.5 . . ?
H5M2 C5M H5M3 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N O6X^b 1.00 2.22 3.17(4) 159.0 . yes
N2 H2N O9^b 1.00 1.98 2.910(15) 154.0 . yes
N2 H2N O3M^a 1.00 2.59 3.537(17) 158.0 . yes
N3 H3N O12^b 1.00 2.03 2.984(16) 158.1 . yes
N5 H5A O1 0.91 2.05 2.680(8) 124.9 . yes
N5 H5B O15^a 0.91 2.19 2.98(3) 144.6 . yes
N5 H5B O4W^b 0.91 2.07 2.79(3) 135.2 . yes
N9 H9N O1M 1.00 2.18 3.158(9) 164.4 . yes
C26 H26A O13^a 0.99 2.52 3.36(2) 143.0 3_445 yes
C27 H27A O3X^b 0.99 2.53 3.37(3) 141.9 4_546 yes
C29 H29 O6 1.00 2.34 3.089(8) 131.0 2_656 yes
C38 H38B O4 0.99 2.61 3.227(9) 120.6 . yes
C43 H43A O13^a 0.99 2.55 3.43(2) 148.9 . yes
C43 H43A O4W^b 0.99 2.56 3.29(3) 130.2 . yes
O1M H1MA O2M^a 0.85 1.88 2.686(13) 159.4 . yes
O1M H1MA O2X^b 0.85 2.19 3.02(4) 167.6 . yes
O2M^a H2M^a O15^a 0.84 2.32 3.07(3) 148.9 4_647 yes
O2X^b H2X^b O4W^b 0.84 2.24 3.04(6) 158.7 4_647 yes
C2X^b H2X1^b O4W^b 0.98 2.34 3.26(5) 155.2 3_545 yes
O3M^a H3M^a O7W^a 0.84 2.08 2.91(3) 167.8 3_445 yes
O5M^a H5M^a O14^a 0.84 2.56 3.07(8) 121.1 3_545 yes
O6M^a H6M^a O8W^a 0.84 2.13 2.794(17) 136.1 . yes
O6X^b H6X^b O4 0.84 2.23 2.99(5) 150.5 . yes
C6X^b H6X1^b O7X^b 0.98 2.52 3.23(6) 128.9 . yes
C6X^b H6X2^b O6 0.98 2.07 2.81(4) 130.1 . yes
C6X^b H6X3^b O3X^b 0.98 1.84 2.75(5) 154.2 3_545 yes
O1W H1WA O8W^a 0.84 2.22 2.717(10) 117.8 . yes
O1W H1WB O1M 0.84 1.85 2.662(8) 164.1 . yes
O2W^a H2W1^a O7^b 0.84 1.95 2.750(10) 158.6 2_656 yes
O2W^a H2W2^a O3M^a 0.84 2.29 2.735(18) 113.2 . yes
O3W^a H3W2^a O10^b 0.84 1.89 2.692(11) 160.7 2_656 yes
O3X^b H3X2^b O11^b 0.82 2.22 2.78(3) 126.4 . yes
O4W^b H4W2^b O5W^b 0.84 2.38 3.19(8) 163.0 . yes
O6W^b H6W1^b O9^b 0.82 2.03 2.78(2) 152.7 2_656 yes
O6W^b H6W2^b O12^b 0.82 2.02 2.724(18) 143.3 3_545 yes
O7W^a H7W2^a O8W^a 0.82 2.10 2.88(3) 159.4 . yes
O7X^b H7X2^b O9^b 0.84 2.10 2.89(3) 156.2 3 yes
O8W^a H8W1^a O9W^a 0.84 2.24 2.76(3) 119.8 . yes

_refine_diff_density_max         1.083
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.124

####################################################################### 
# 
# 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_wydra11a
_database_code_depnum_ccdc_archive 'CCDC 2267816'
loop_
_audit_author_name
_audit_author_address
'Karol Wydra'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2023-07-28 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Eu4, (C45 H64 N6 O3)2, (C O3)2, (N O3)2, (H2 O)4], (N O3)2, 7.9(C H4 O), 6(H2 O)'
_chemical_formula_sum            'C99.90 H179.60 Eu4 N16 O41.90'
_chemical_formula_weight         2883.23

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   20.006(3)
_cell_length_b                   16.864(2)
_cell_length_c                   19.373(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.19(2)
_cell_angle_gamma                90
_cell_volume                     6336.7(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    82020
_cell_measurement_theta_min      2.0390
_cell_measurement_theta_max      36.1270

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             2956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.037
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            125965
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.600
_diffrn_reflns_theta_max         36.114
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             28492
_reflns_number_gt                27166
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_max     0.921
_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       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
For the H-bonds between atoms, that were assigned to different PARTs, 
the RTAB instructions were utilized:

'RTAB hbond h2w1 o7_$1,
RTAB hbond o2w h2w1 o7_$1,
RTAB hbond o2w o7_$1,
RTAB hbond h3w2 o10_$1,
RTAB hbond o3w h3w2 o10_$1,
RTAB hbond o3w o10_$1'

The obtained distances and angles values for given 
H-bonds were added to the H-bonds list in the CIF file:

'O2W^b H2W1^b O7^a 0.84 2.15 2.750(5) 128.7 2_656 yes,
O3W^b H3W2^b O10^a 0.84 1.91 2.739(5) 168.1 2_656 yes'
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+7.4220P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 12300 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(3)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         28492
_refine_ls_number_parameters     818
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0599
_refine_ls_wR_factor_gt          0.0592
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.60806(2) 0.36864(2) 0.73630(2) 0.01179(2) Uani 1 1 d . . . . .
Eu2 Eu 0.44663(2) 0.36524(2) 0.57920(2) 0.01057(2) Uani 1 1 d . . . . .
O1 O 0.56610(10) 0.42228(11) 0.82484(9) 0.0167(3) Uani 1 1 d . . . . .
O2 O 0.51902(11) 0.28883(12) 0.67527(12) 0.0137(3) Uani 1 1 d . . . . .
O3 O 0.51298(11) 0.44482(11) 0.67167(11) 0.0129(3) Uani 1 1 d . . . . .
N1 N 0.66889(11) 0.23733(13) 0.71036(11) 0.0154(3) Uani 1 1 d . . . . .
H1N H 0.708758 0.256430 0.692264 0.018 Uiso 1 1 calc R U . . .
N2 N 0.36452(12) 0.27794(15) 0.64200(13) 0.0167(4) Uani 1 1 d . . . . .
H2N H 0.345763 0.235491 0.606490 0.020 Uiso 1 1 calc R U . . .
N3 N 0.35501(12) 0.44311(14) 0.62655(12) 0.0156(4) Uani 1 1 d . . . . .
H3N H 0.344577 0.492867 0.597846 0.019 Uiso 1 1 calc R U . . .
N4 N 0.65561(11) 0.52575(13) 0.72841(11) 0.0156(3) Uani 1 1 d . . . . .
H4N H 0.695476 0.514629 0.707222 0.019 Uiso 1 1 calc R U . . .
N5 N 0.59860(12) 0.57622(14) 0.84912(12) 0.0195(4) Uani 1 1 d . . . . .
H5A H 0.576911 0.543166 0.813515 0.023 Uiso 1 1 calc R U . . .
H5B H 0.586564 0.626632 0.834416 0.023 Uiso 1 1 calc R U . . .
N9 N 0.63142(11) 0.26422(13) 0.84075(11) 0.0170(3) Uani 1 1 d . . . . .
H9N H 0.671315 0.285968 0.877506 0.020 Uiso 1 1 calc R U . . .
C1 C 0.57257(14) 0.26456(15) 0.87503(13) 0.0182(4) Uani 1 1 d . . . . .
H1A H 0.572691 0.214998 0.902442 0.022 Uiso 1 1 calc R U . . .
H1B H 0.528582 0.267355 0.838084 0.022 Uiso 1 1 calc R U . . .
C2 C 0.57568(12) 0.41176(15) 0.89478(13) 0.0153(4) Uani 1 1 d . . . . .
C3 C 0.58223(13) 0.47702(15) 0.94161(13) 0.0171(4) Uani 1 1 d . . . . .
C4 C 0.59326(14) 0.46455(17) 1.01469(13) 0.0201(4) Uani 1 1 d . . . . .
H4 H 0.598940 0.509141 1.045551 0.024 Uiso 1 1 calc R U . . .
C5 C 0.59620(13) 0.38894(17) 1.04380(13) 0.0207(5) Uani 1 1 d . . . . .
C6 C 0.58834(14) 0.32478(17) 0.99728(13) 0.0190(4) Uani 1 1 d . . . . .
H6 H 0.589629 0.272608 1.016060 0.023 Uiso 1 1 calc R U . . .
C7 C 0.57863(13) 0.33464(15) 0.92380(14) 0.0170(4) Uani 1 1 d . . . . .
C8 C 0.60686(15) 0.3760(2) 1.12305(13) 0.0286(6) Uani 1 1 d . . . . .
H8A H 0.651988 0.396953 1.148059 0.043 Uiso 1 1 calc R U . . .
H8B H 0.604896 0.319129 1.132746 0.043 Uiso 1 1 calc R U . . .
H8C H 0.570586 0.403551 1.139658 0.043 Uiso 1 1 calc R U . . .
C9 C 0.65321(15) 0.18327(16) 0.82465(14) 0.0199(4) Uani 1 1 d . . . . .
H9 H 0.611426 0.152472 0.800087 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6896(2) 0.1392(2) 0.89270(16) 0.0297(6) Uani 1 1 d . . . . .
H10A H 0.656475 0.130734 0.922506 0.036 Uiso 1 1 calc R U . . .
H10B H 0.727701 0.172460 0.920104 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7188(2) 0.0585(2) 0.87723(18) 0.0372(8) Uani 1 1 d . . . . .
H11A H 0.743924 0.033784 0.922494 0.045 Uiso 1 1 calc R U . . .
H11B H 0.680409 0.022871 0.854331 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7674(2) 0.0690(2) 0.82840(18) 0.0339(7) Uani 1 1 d . . . . .
H12A H 0.807519 0.101582 0.852548 0.041 Uiso 1 1 calc R U . . .
H12B H 0.784615 0.016613 0.817440 0.041 Uiso 1 1 calc R U . . .
C13 C 0.72934(16) 0.10950(18) 0.75965(16) 0.0245(5) Uani 1 1 d . . . . .
H13A H 0.690615 0.075489 0.734611 0.029 Uiso 1 1 calc R U . . .
H13B H 0.761111 0.116352 0.728146 0.029 Uiso 1 1 calc R U . . .
C14 C 0.70149(14) 0.19030(17) 0.77459(13) 0.0189(4) Uani 1 1 d . . . . .
H14 H 0.742211 0.221701 0.800891 0.023 Uiso 1 1 calc R U . . .
C15 C 0.62653(13) 0.19109(14) 0.64983(13) 0.0156(4) Uani 1 1 d . . . . .
H15A H 0.654616 0.147122 0.638077 0.019 Uiso 1 1 calc R U . . .
H15B H 0.613152 0.225878 0.607525 0.019 Uiso 1 1 calc R U . . .
C16 C 0.56277(14) 0.15765(15) 0.66633(15) 0.0167(4) Uani 1 1 d . . . . .
C17 C 0.55236(17) 0.07608(17) 0.6695(2) 0.0279(6) Uani 1 1 d . . . . .
H17 H 0.585751 0.041145 0.658921 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4953(2) 0.04422(19) 0.6875(3) 0.0402(9) Uani 1 1 d . . . . .
C19 C 0.44554(19) 0.09589(19) 0.7001(2) 0.0355(8) Uani 1 1 d . . . . .
H19 H 0.405696 0.074924 0.711966 0.043 Uiso 1 1 calc R U . . .
C20 C 0.45284(15) 0.17826(16) 0.69589(16) 0.0207(5) Uani 1 1 d . . . . .
C21 C 0.51228(14) 0.20934(15) 0.67961(15) 0.0154(4) Uani 1 1 d . . . . .
C22 C 0.4872(3) -0.0447(2) 0.6921(5) 0.079(2) Uani 1 1 d . . . . .
H22A H 0.513943 -0.071062 0.662549 0.118 Uiso 1 1 calc R U . . .
H22B H 0.438447 -0.058915 0.675043 0.118 Uiso 1 1 calc R U . . .
H22C H 0.504069 -0.061822 0.741666 0.118 Uiso 1 1 calc R U . . .
C23 C 0.39890(14) 0.23397(17) 0.70737(15) 0.0203(4) Uani 1 1 d . . . . .
H23A H 0.363752 0.203709 0.724528 0.024 Uiso 1 1 calc R U . . .
H23B H 0.420250 0.272462 0.744895 0.024 Uiso 1 1 calc R U . . .
C24 C 0.30203(13) 0.31874(16) 0.65360(14) 0.0188(4) Uani 1 1 d . . . . .
H24 H 0.310346 0.330597 0.705589 0.023 Uiso 1 1 calc R U . . .
C25 C 0.23717(15) 0.26668(19) 0.6323(2) 0.0262(6) Uani 1 1 d . . . . .
H25A H 0.228363 0.253165 0.581161 0.031 Uiso 1 1 calc R U . . .
H25B H 0.244982 0.216626 0.659842 0.031 Uiso 1 1 calc R U . . .
C26 C 0.17428(16) 0.3088(2) 0.6461(2) 0.0350(7) Uani 1 1 d . . . . .
H26A H 0.132786 0.275745 0.628133 0.042 Uiso 1 1 calc R U . . .
H26B H 0.180387 0.315795 0.698067 0.042 Uiso 1 1 calc R U . . .
C27 C 0.16381(15) 0.38913(19) 0.6100(2) 0.0310(7) Uani 1 1 d . . . . .
H27A H 0.125007 0.416749 0.623104 0.037 Uiso 1 1 calc R U . . .
H27B H 0.151538 0.381673 0.557743 0.037 Uiso 1 1 calc R U . . .
C28 C 0.22888(15) 0.44063(19) 0.6315(2) 0.0260(6) Uani 1 1 d . . . . .
H28A H 0.239214 0.452165 0.683160 0.031 Uiso 1 1 calc R U . . .
H28B H 0.221241 0.491618 0.605441 0.031 Uiso 1 1 calc R U . . .
C29 C 0.29001(12) 0.39653(15) 0.61393(14) 0.0167(4) Uani 1 1 d . . . . .
H29 H 0.276368 0.383589 0.561986 0.020 Uiso 1 1 calc R U . . .
C30 C 0.38416(13) 0.46703(16) 0.70220(13) 0.0171(4) Uani 1 1 d . . . . .
H30A H 0.408257 0.421493 0.729696 0.021 Uiso 1 1 calc R U . . .
H30B H 0.346523 0.483832 0.723938 0.021 Uiso 1 1 calc R U . . .
C31 C 0.43374(13) 0.53418(15) 0.70423(13) 0.0155(4) Uani 1 1 d . . . . .
C32 C 0.41695(15) 0.61161(16) 0.71896(17) 0.0240(5) Uani 1 1 d . . . . .
H32 H 0.374894 0.620970 0.732094 0.029 Uiso 1 1 calc R U . . .
C33 C 0.45989(16) 0.67569(16) 0.71503(19) 0.0280(6) Uani 1 1 d . . . . .
C34 C 0.52155(15) 0.66021(16) 0.69562(17) 0.0238(5) Uani 1 1 d . . . . .
H34 H 0.551037 0.703183 0.691496 0.029 Uiso 1 1 calc R U . . .
C35 C 0.54099(14) 0.58289(14) 0.68209(14) 0.0166(4) Uani 1 1 d . . . . .
C36 C 0.49627(13) 0.51913(14) 0.68585(14) 0.0137(4) Uani 1 1 d . . . . .
C37 C 0.4390(2) 0.7591(2) 0.7282(3) 0.0447(10) Uani 1 1 d . . . . .
H37A H 0.473473 0.782216 0.767913 0.067 Uiso 1 1 calc R U . . .
H37B H 0.394047 0.758125 0.740004 0.067 Uiso 1 1 calc R U . . .
H37C H 0.435747 0.791063 0.685302 0.067 Uiso 1 1 calc R U . . .
C38 C 0.60860(13) 0.56537(15) 0.66601(13) 0.0166(4) Uani 1 1 d . . . . .
H38A H 0.629857 0.615311 0.654989 0.020 Uiso 1 1 calc R U . . .
H38B H 0.601461 0.530377 0.623800 0.020 Uiso 1 1 calc R U . . .
C39 C 0.68918(13) 0.58443(16) 0.78425(13) 0.0174(4) Uani 1 1 d . . . . .
H39 H 0.670008 0.637978 0.768291 0.021 Uiso 1 1 calc R U . . .
C40 C 0.76719(14) 0.58707(18) 0.79047(15) 0.0227(5) Uani 1 1 d . . . . .
H40A H 0.787040 0.533808 0.803685 0.027 Uiso 1 1 calc R U . . .
H40B H 0.775437 0.601106 0.743628 0.027 Uiso 1 1 calc R U . . .
C41 C 0.80361(19) 0.6474(2) 0.84613(17) 0.0336(7) Uani 1 1 d . . . . .
H41A H 0.853660 0.647487 0.848803 0.040 Uiso 1 1 calc R U . . .
H41B H 0.785404 0.701207 0.832286 0.040 Uiso 1 1 calc R U . . .
C42 C 0.7915(2) 0.6257(3) 0.91858(17) 0.0378(8) Uani 1 1 d . . . . .
H42A H 0.814627 0.664956 0.954596 0.045 Uiso 1 1 calc R U . . .
H42B H 0.811647 0.572903 0.933328 0.045 Uiso 1 1 calc R U . . .
C43 C 0.71393(19) 0.6244(2) 0.91457(16) 0.0321(7) Uani 1 1 d . . . . .
H43A H 0.706837 0.608164 0.961355 0.039 Uiso 1 1 calc R U . . .
H43B H 0.695099 0.678633 0.904315 0.039 Uiso 1 1 calc R U . . .
C44 C 0.67453(14) 0.56784(16) 0.85727(14) 0.0189(4) Uani 1 1 d . . . . .
H44 H 0.688461 0.512138 0.871699 0.023 Uiso 1 1 calc R U . . .
C45 C 0.57040(16) 0.55978(17) 0.91311(15) 0.0225(5) Uani 1 1 d . . . . .
H45A H 0.591811 0.597323 0.951450 0.027 Uiso 1 1 calc R U . . .
H45B H 0.520183 0.570279 0.900117 0.027 Uiso 1 1 calc R U . . .
O4 O 0.65307(9) 0.38631(11) 0.63529(9) 0.0162(3) Uani 1 1 d . . . . .
O5 O 0.55601(7) 0.36899(15) 0.54926(7) 0.0151(2) Uani 1 1 d . . . . .
O6 O 0.65604(7) 0.36944(17) 0.52144(8) 0.0173(3) Uani 1 1 d . . . . .
C46 C 0.62265(10) 0.37524(15) 0.56993(11) 0.0134(4) Uani 1 1 d . . . . .
O1W O 0.72876(10) 0.38374(13) 0.79883(12) 0.0277(5) Uani 1 1 d . . . . .
H1WA H 0.753485 0.355335 0.779335 0.042 Uiso 1 1 d R U . . .
H1WB H 0.734036 0.369806 0.841341 0.042 Uiso 1 1 d R U . . .
O1M O 0.77059(15) 0.33279(19) 0.93413(15) 0.0428(7) Uani 1 1 d . . . . .
H1MA H 0.807634 0.306767 0.942233 0.064 Uiso 1 1 d R U . . .
C1M C 0.7699(2) 0.3820(3) 0.9935(2) 0.0491(12) Uani 1 1 d . . . . .
H1M1 H 0.816740 0.400885 1.014803 0.074 Uiso 1 1 calc R U . . .
H1M2 H 0.753038 0.351526 1.028847 0.074 Uiso 1 1 calc R U . . .
H1M3 H 0.739480 0.427434 0.977734 0.074 Uiso 1 1 calc R U . . .
O2MA O 0.8742(3) 0.2282(4) 0.9722(3) 0.0350(12) Uiso 0.5 1 d D . P A 1
H2MA H 0.888193 0.261664 1.004762 0.052 Uiso 0.5 1 d R U P A 1
C2MA C 0.9250(6) 0.2208(11) 0.9327(7) 0.082(4) Uiso 0.5 1 d D . P A 1
H2M1 H 0.940192 0.273662 0.922032 0.124 Uiso 0.5 1 calc R U P A 1
H2M2 H 0.905441 0.192568 0.888132 0.124 Uiso 0.5 1 calc R U P A 1
H2M3 H 0.964534 0.191050 0.960728 0.124 Uiso 0.5 1 calc R U P A 1
O2MB O 0.8900(6) 0.2486(6) 0.9721(6) 0.0289(19) Uiso 0.25 1 d D . P B 2
H2MB H 0.915467 0.249976 1.013585 0.043 Uiso 0.25 1 calc R U P B 2
C2MB C 0.8525(14) 0.1763(11) 0.9617(18) 0.082(4) Uiso 0.25 1 d D . P B 2
H2M4 H 0.851291 0.153922 1.008086 0.124 Uiso 0.25 1 calc R U P B 2
H2M5 H 0.875071 0.138788 0.936109 0.124 Uiso 0.25 1 calc R U P B 2
H2M6 H 0.805373 0.186377 0.933914 0.124 Uiso 0.25 1 calc R U P B 2
O6MA O 0.4724(7) 0.8590(11) 0.9316(7) 0.031(3) Uiso 0.15 1 d D . P C 2
H6MA H 0.445995 0.851289 0.958743 0.046 Uiso 0.15 1 d R U P C 2
C6MA C 0.434(3) 0.886(4) 0.8639(15) 0.100(18) Uiso 0.15 1 d D . P C 2
H6M1 H 0.394866 0.917232 0.869479 0.150 Uiso 0.15 1 calc R U P C 2
H6M2 H 0.417938 0.839994 0.833251 0.150 Uiso 0.15 1 calc R U P C 2
H6M3 H 0.464107 0.918576 0.842097 0.150 Uiso 0.15 1 calc R U P C 2
O7 O 0.44504(12) 0.22867(13) 0.53090(13) 0.0189(4) Uani 0.5 1 d D . P D 1
O8 O 0.4341(4) 0.1026(3) 0.4992(4) 0.0416(14) Uani 0.5 1 d D U P D 1
O9 O 0.3470(3) 0.1653(4) 0.5249(4) 0.0394(14) Uani 0.5 1 d D U P D 1
N6 N 0.4092(3) 0.1653(2) 0.5196(4) 0.0290(12) Uani 0.5 1 d D U P D 1
O5W O 0.2588(3) 0.6501(4) 0.5798(3) 0.0367(11) Uani 0.5 1 d . . P E 1
H5W1 H 0.285201 0.626811 0.558490 0.055 Uiso 0.5 1 d R U P E 1
H5W2 H 0.219821 0.629426 0.563082 0.055 Uiso 0.5 1 d R U P E 1
O6W O 0.2951(6) 0.8586(9) 0.5915(6) 0.041(2) Uiso 0.25 1 d . . P F 1
O10W O 0.7685(3) 0.5442(5) 0.6095(3) 0.0769(19) Uani 0.75 1 d . . P G 1
H10W H 0.726356 0.555858 0.598550 0.115 Uiso 0.75 1 d R U P G 1
H1W0 H 0.769894 0.495560 0.599542 0.115 Uiso 0.75 1 d R U P G 1
O2W O 0.44504(12) 0.22867(13) 0.53090(13) 0.0189(4) Uani 0.5 1 d . . P D 2
H2W1 H 0.485718 0.212302 0.536683 0.028 Uiso 0.5 1 d R U P D 2
H2W2 H 0.423466 0.198739 0.552403 0.028 Uiso 0.5 1 d R U P D 2
O3M O 0.3488(4) 0.1136(3) 0.5299(4) 0.0444(15) Uani 0.5 1 d D U P H 2
H3M H 0.319160 0.100808 0.552024 0.067 Uiso 0.5 1 d R U P H 2
C3M C 0.3861(5) 0.0446(5) 0.5191(6) 0.058(2) Uani 0.5 1 d D U P H 2
H3M1 H 0.372592 0.029322 0.468797 0.087 Uiso 0.5 1 calc R U P H 2
H3M2 H 0.375703 0.001131 0.548400 0.087 Uiso 0.5 1 calc R U P H 2
H3M3 H 0.435662 0.055863 0.532751 0.087 Uiso 0.5 1 calc R U P H 2
O10X O 0.7515(15) 0.5397(17) 0.5672(16) 0.077(7) Uiso 0.2 1 d . . P I 2
O4MA O 0.2804(3) 0.8074(3) 0.5989(3) 0.0674(16) Uani 0.5 1 d D U P J 4
H4MA H 0.240077 0.825423 0.592345 0.101 Uiso 0.5 1 d R U P J 4
C4MA C 0.2775(7) 0.7244(4) 0.5862(9) 0.080(3) Uani 0.5 1 d D U P J 4
H4M1 H 0.231495 0.709979 0.557914 0.120 Uiso 0.5 1 calc R U P J 4
H4M2 H 0.287172 0.696049 0.631755 0.120 Uiso 0.5 1 calc R U P J 4
H4M3 H 0.311996 0.709797 0.560175 0.120 Uiso 0.5 1 calc R U P J 4
O7W O 0.3145(2) 0.9180(3) 0.7134(3) 0.0450(9) Uani 0.75 1 d . . P K 4
H7W1 H 0.335369 0.905859 0.755049 0.067 Uiso 0.75 1 d R U P K 4
H7W2 H 0.313722 0.875699 0.690027 0.067 Uiso 0.75 1 d R U P K 4
O10 O 0.44573(13) 0.50563(13) 0.53148(13) 0.0202(4) Uani 0.5 1 d D . P D 1
O11 O 0.4409(3) 0.6322(3) 0.5033(4) 0.0359(13) Uani 0.5 1 d D U P D 1
O12 O 0.3486(2) 0.5676(4) 0.5197(3) 0.0307(11) Uani 0.5 1 d D U P D 1
N7 N 0.4120(2) 0.5699(2) 0.5190(3) 0.0194(9) Uani 0.5 1 d D U P D 1
O6MB O 0.4832(13) 0.9099(16) 0.9281(15) 0.065(7) Uiso 0.15 1 d D . P L 1
H6MB H 0.520264 0.924860 0.919134 0.097 Uiso 0.15 1 calc R U P L 1
C6MB C 0.4277(17) 0.956(2) 0.888(2) 0.066(10) Uiso 0.15 1 d D . P L 1
H6M4 H 0.411417 0.992239 0.919733 0.100 Uiso 0.15 1 calc R U P L 1
H6M5 H 0.390010 0.920681 0.864470 0.100 Uiso 0.15 1 calc R U P L 1
H6M6 H 0.443458 0.986458 0.851886 0.100 Uiso 0.15 1 calc R U P L 1
O3W O 0.44573(13) 0.50563(13) 0.53148(13) 0.0202(4) Uani 0.5 1 d . . P D 2
H3W1 H 0.447605 0.538537 0.564417 0.030 Uiso 0.5 1 d R U P D 2
H3W2 H 0.479954 0.512588 0.513826 0.030 Uiso 0.5 1 d R U P D 2
O4W O 0.3534(19) 0.632(2) 0.5260(19) 0.087(11) Uiso 0.15 1 d . . P M 2
O5MA O 0.3851(7) 0.7723(8) 0.5376(8) 0.0368(15) Uiso 0.25 1 d D . P N 3
H5MA H 0.348454 0.754546 0.545782 0.055 Uiso 0.25 1 d R U P N 3
C5MA C 0.4218(17) 0.7088(16) 0.5162(19) 0.091(6) Uiso 0.25 1 d D . P N 3
H5M4 H 0.453346 0.729654 0.489113 0.136 Uiso 0.25 1 calc R U P N 3
H5M5 H 0.389158 0.672059 0.486297 0.136 Uiso 0.25 1 calc R U P N 3
H5M6 H 0.448248 0.680719 0.558414 0.136 Uiso 0.25 1 calc R U P N 3
O4MB O 0.2804(3) 0.8074(3) 0.5989(3) 0.0674(16) Uani 0.25 1 d D . P O 3
H4MB H 0.237487 0.806104 0.582225 0.101 Uiso 0.25 1 calc R U P O 3
C4MB C 0.2986(15) 0.8782(10) 0.6389(14) 0.083(7) Uiso 0.25 1 d D . P O 3
H4M4 H 0.326698 0.865043 0.686435 0.124 Uiso 0.25 1 calc R U P O 3
H4M5 H 0.256594 0.905641 0.643216 0.124 Uiso 0.25 1 calc R U P O 3
H4M6 H 0.324897 0.912716 0.614576 0.124 Uiso 0.25 1 calc R U P O 3
O8W O 0.4077(12) 0.9252(14) 0.8413(13) 0.088(6) Uiso 0.25 1 d . . P P 3
O9W O 0.485(2) 1.033(3) 0.872(2) 0.099(12) Uiso 0.15 1 d . . P Q 3
O5MC O 0.4531(8) 0.8183(9) 0.5463(8) 0.0368(15) Uiso 0.2 1 d D . P R -1
H5MC H 0.450513 0.773430 0.527041 0.055 Uiso 0.2 1 calc R U P R -1
C5MC C 0.5024(17) 0.865(3) 0.5240(18) 0.091(6) Uiso 0.2 1 d D . P R -1
H5M1 H 0.484363 0.918305 0.512742 0.136 Uiso 0.2 1 calc R U P R -1
H5M2 H 0.512332 0.840674 0.481441 0.136 Uiso 0.2 1 calc R U P R -1
H5M3 H 0.544807 0.866895 0.562090 0.136 Uiso 0.2 1 calc R U P R -1
O5MB O 0.3997(8) 0.7839(10) 0.5370(10) 0.0368(15) Uiso 0.2 1 d D . P S -2
H5MB H 0.395529 0.734385 0.537574 0.055 Uiso 0.2 1 calc R U P S -2
C5MB C 0.4633(15) 0.804(3) 0.520(3) 0.091(6) Uiso 0.2 1 d D . P S -2
H5M7 H 0.457153 0.852359 0.491140 0.136 Uiso 0.2 1 calc R U P S -2
H5M8 H 0.477115 0.760368 0.492731 0.136 Uiso 0.2 1 calc R U P S -2
H5M9 H 0.499058 0.812359 0.563807 0.136 Uiso 0.2 1 calc R U P S -2
O13 O 0.5868(3) 0.8694(4) 0.8603(3) 0.0942(16) Uani 1 1 d . . . . .
O14 O 0.5690(2) 0.7397(2) 0.8766(2) 0.0564(9) Uani 1 1 d . . . . .
O15 O 0.6365(4) 0.7816(4) 0.8102(3) 0.106(2) Uani 1 1 d . . . . .
N8 N 0.5986(3) 0.7978(3) 0.8496(3) 0.0638(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.2740(18) . ?
Eu1 O2 2.313(2) . ?
Eu1 O4 2.3649(18) . ?
Eu1 O3 2.381(2) . ?
Eu1 O1W 2.435(2) . ?
Eu1 N1 2.634(2) . ?
Eu1 N9 2.636(2) . ?
Eu1 N4 2.832(2) . ?
Eu1 Eu2 3.8572(10) . ?
Eu2 O3 2.368(2) . ?
Eu2 O5 2.3981(14) . ?
Eu2 O2 2.429(2) . ?
Eu2 O6 2.4621(15) 2_656 ?
Eu2 O5 2.4768(15) 2_656 ?
Eu2 O2W 2.483(2) . ?
Eu2 O7 2.483(2) . ?
Eu2 O3W 2.540(2) . ?
Eu2 O10 2.540(2) . ?
Eu2 N3 2.598(2) . ?
Eu2 N2 2.707(2) . ?
Eu2 C46 2.887(2) 2_656 ?
O1 C2 1.333(3) . ?
O2 C21 1.352(3) . ?
O3 C36 1.343(3) . ?
N1 C14 1.485(3) . ?
N1 C15 1.488(3) . ?
N1 H1N 1.0000 . ?
N2 C23 1.483(4) . ?
N2 C24 1.491(3) . ?
N2 H2N 1.0000 . ?
N3 C29 1.487(3) . ?
N3 C30 1.494(3) . ?
N3 H3N 1.0000 . ?
N4 C38 1.495(3) . ?
N4 C39 1.498(3) . ?
N4 H4N 1.0000 . ?
N5 C44 1.495(4) . ?
N5 C45 1.508(4) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N9 C1 1.487(3) . ?
N9 C9 1.489(3) . ?
N9 H9N 1.0000 . ?
C1 C7 1.499(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.412(3) . ?
C2 C7 1.412(4) . ?
C3 C4 1.394(4) . ?
C3 C45 1.498(4) . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 C8 1.513(3) . ?
C6 C7 1.399(4) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.532(4) . ?
C9 C10 1.533(4) . ?
C9 H9 1.0000 . ?
C10 C11 1.538(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.525(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.524(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.526(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 1.0000 . ?
C15 C16 1.499(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.395(4) . ?
C16 C21 1.405(4) . ?
C17 C18 1.382(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(5) . ?
C18 C22 1.514(5) . ?
C19 C20 1.401(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.404(4) . ?
C20 C23 1.488(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.510(4) . ?
C24 C25 1.537(4) . ?
C24 H24 1.0000 . ?
C25 C26 1.525(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.515(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.535(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.539(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 1.0000 . ?
C30 C31 1.500(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.395(4) . ?
C31 C36 1.405(4) . ?
C32 C33 1.394(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(5) . ?
C33 C37 1.507(4) . ?
C34 C35 1.404(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.412(4) . ?
C35 C38 1.490(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.536(4) . ?
C39 C44 1.539(4) . ?
C39 H39 1.0000 . ?
C40 C41 1.531(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.526(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.536(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.528(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O4 C46 1.277(3) . ?
O5 C46 1.299(2) . ?
O6 C46 1.283(3) . ?
O1W H1WA 0.8417 . ?
O1W H1WB 0.8377 . ?
O1M C1M 1.420(5) . ?
O1M H1MA 0.8423 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O2MA C2MA 1.4192(14) . ?
O2MA H2MA 0.8413 . ?
C2MA H2M1 0.9800 . ?
C2MA H2M2 0.9800 . ?
C2MA H2M3 0.9800 . ?
O2MB C2MB 1.4197(14) . ?
O2MB H2MB 0.8400 . ?
C2MB H2M4 0.9800 . ?
C2MB H2M5 0.9800 . ?
C2MB H2M6 0.9800 . ?
O6MA C6MA 1.4200(14) . ?
O6MA H6MA 0.8413 . ?
C6MA H6M1 0.9800 . ?
C6MA H6M2 0.9800 . ?
C6MA H6M3 0.9800 . ?
O7 N6 1.275(3) . ?
O8 N6 1.272(3) . ?
O9 N6 1.275(3) . ?
O5W H5W1 0.8431 . ?
O5W H5W2 0.8435 . ?
O10W H10W 0.8414 . ?
O10W H1W0 0.8449 . ?
O2W H2W1 0.8405 . ?
O2W H2W2 0.8382 . ?
O3M C3M 1.425(4) . ?
O3M H3M 0.8417 . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?
O4MA C4MA 1.4210(14) . ?
O4MA H4MA 0.8415 . ?
C4MA H4M1 0.9800 . ?
C4MA H4M2 0.9800 . ?
C4MA H4M3 0.9800 . ?
O7W H7W1 0.8388 . ?
O7W H7W2 0.8433 . ?
O10 N7 1.269(2) . ?
O11 N7 1.270(3) . ?
O12 N7 1.273(3) . ?
O6MB C6MB 1.4200(14) . ?
O6MB H6MB 0.8400 . ?
C6MB H6M4 0.9800 . ?
C6MB H6M5 0.9800 . ?
C6MB H6M6 0.9800 . ?
O3W H3W1 0.8394 . ?
O3W H3W2 0.8452 . ?
O5MA C5MA 1.417(8) . ?
O5MA H5MA 0.8421 . ?
C5MA H5M4 0.9800 . ?
C5MA H5M5 0.9800 . ?
C5MA H5M6 0.9800 . ?
O4MB C4MB 1.4202(14) . ?
O4MB H4MB 0.8400 . ?
C4MB H4M4 0.9800 . ?
C4MB H4M5 0.9800 . ?
C4MB H4M6 0.9800 . ?
O5MC C5MC 1.407(8) . ?
O5MC H5MC 0.8400 . ?
C5MC H5M1 0.9800 . ?
C5MC H5M2 0.9800 . ?
C5MC H5M3 0.9800 . ?
O5MB C5MB 1.431(8) . ?
O5MB H5MB 0.8400 . ?
C5MB H5M7 0.9800 . ?
C5MB H5M8 0.9800 . ?
C5MB H5M9 0.9800 . ?
O13 N8 1.256(8) . ?
O14 N8 1.318(7) . ?
O15 N8 1.232(8) . ?

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 Eu1 O2 103.68(8) . . ?
O1 Eu1 O4 149.30(6) . . ?
O2 Eu1 O4 92.99(7) . . ?
O1 Eu1 O3 77.70(7) . . ?
O2 Eu1 O3 68.24(5) . . ?
O4 Eu1 O3 85.07(7) . . ?
O1 Eu1 O1W 95.02(8) . . ?
O2 Eu1 O1W 149.40(7) . . ?
O4 Eu1 O1W 82.31(7) . . ?
O3 Eu1 O1W 140.55(7) . . ?
O1 Eu1 N1 138.73(7) . . ?
O2 Eu1 N1 75.36(7) . . ?
O4 Eu1 N1 70.16(6) . . ?
O3 Eu1 N1 134.45(7) . . ?
O1W Eu1 N1 74.61(7) . . ?
O1 Eu1 N9 73.47(7) . . ?
O2 Eu1 N9 88.46(7) . . ?
O4 Eu1 N9 133.43(6) . . ?
O3 Eu1 N9 137.10(7) . . ?
O1W Eu1 N9 73.77(7) . . ?
N1 Eu1 N9 65.27(7) . . ?
O1 Eu1 N4 81.93(7) . . ?
O2 Eu1 N4 138.04(7) . . ?
O4 Eu1 N4 68.67(6) . . ?
O3 Eu1 N4 72.69(7) . . ?
O1W Eu1 N4 67.90(7) . . ?
N1 Eu1 N4 126.82(7) . . ?
N9 Eu1 N4 131.89(6) . . ?
O1 Eu1 Eu2 102.04(5) . . ?
O2 Eu1 Eu2 36.59(5) . . ?
O4 Eu1 Eu2 76.34(4) . . ?
O3 Eu1 Eu2 35.57(5) . . ?
O1W Eu1 Eu2 158.51(6) . . ?
N1 Eu1 Eu2 100.00(5) . . ?
N9 Eu1 Eu2 123.53(5) . . ?
N4 Eu1 Eu2 101.46(4) . . ?
O3 Eu2 O5 78.03(7) . . ?
O3 Eu2 O2 66.59(5) . . ?
O5 Eu2 O2 77.96(7) . . ?
O3 Eu2 O6 141.90(8) . 2_656 ?
O5 Eu2 O6 116.19(5) . 2_656 ?
O2 Eu2 O6 147.88(8) . 2_656 ?
O3 Eu2 O5 128.00(7) . 2_656 ?
O5 Eu2 O5 63.41(6) . 2_656 ?
O2 Eu2 O5 130.19(7) . 2_656 ?
O6 Eu2 O5 52.81(5) 2_656 2_656 ?
O3 Eu2 O2W 139.80(7) . . ?
O5 Eu2 O2W 82.04(8) . . ?
O2 Eu2 O2W 75.34(8) . . ?
O6 Eu2 O2W 78.30(8) 2_656 . ?
O5 Eu2 O2W 69.51(8) 2_656 . ?
O3 Eu2 O7 139.80(7) . . ?
O5 Eu2 O7 82.04(8) . . ?
O2 Eu2 O7 75.34(8) . . ?
O6 Eu2 O7 78.30(8) 2_656 . ?
O5 Eu2 O7 69.51(8) 2_656 . ?
O3 Eu2 O3W 72.52(8) . . ?
O5 Eu2 O3W 79.22(8) . . ?
O2 Eu2 O3W 136.31(8) . . ?
O6 Eu2 O3W 75.81(9) 2_656 . ?
O5 Eu2 O3W 67.30(8) 2_656 . ?
O2W Eu2 O3W 136.81(5) . . ?
O3 Eu2 O10 72.52(8) . . ?
O5 Eu2 O10 79.22(8) . . ?
O2 Eu2 O10 136.31(8) . . ?
O6 Eu2 O10 75.81(9) 2_656 . ?
O5 Eu2 O10 67.30(8) 2_656 . ?
O7 Eu2 O10 136.81(5) . . ?
O3 Eu2 N3 76.09(7) . . ?
O5 Eu2 N3 146.79(8) . . ?
O2 Eu2 N3 109.71(8) . . ?
O6 Eu2 N3 75.00(7) 2_656 . ?
O5 Eu2 N3 119.91(7) 2_656 . ?
O2W Eu2 N3 131.05(7) . . ?
O7 Eu2 N3 131.05(7) . . ?
O3W Eu2 N3 73.42(8) . . ?
O10 Eu2 N3 73.42(8) . . ?
O3 Eu2 N2 104.93(8) . . ?
O5 Eu2 N2 144.43(8) . . ?
O2 Eu2 N2 71.37(7) . . ?
O6 Eu2 N2 83.75(7) 2_656 . ?
O5 Eu2 N2 126.85(7) 2_656 . ?
O2W Eu2 N2 73.24(8) . . ?
O7 Eu2 N2 73.24(8) . . ?
O3W Eu2 N2 136.02(8) . . ?
O10 Eu2 N2 136.02(8) . . ?
N3 Eu2 N2 63.75(7) . . ?
O3 Eu2 C46 140.05(7) . 2_656 ?
O5 Eu2 C46 89.95(6) . 2_656 ?
O2 Eu2 C46 147.96(7) . 2_656 ?
O6 Eu2 C46 26.25(5) 2_656 2_656 ?
O5 Eu2 C46 26.65(5) 2_656 2_656 ?
O2W Eu2 C46 73.65(7) . 2_656 ?
O7 Eu2 C46 73.65(7) . 2_656 ?
O3W Eu2 C46 67.82(8) . 2_656 ?
O10 Eu2 C46 67.82(8) . 2_656 ?
N3 Eu2 C46 96.69(7) . 2_656 ?
N2 Eu2 C46 106.63(7) . 2_656 ?
C2 O1 Eu1 136.56(16) . . ?
C21 O2 Eu1 128.40(17) . . ?
C21 O2 Eu2 121.59(17) . . ?
Eu1 O2 Eu2 108.83(8) . . ?
C36 O3 Eu2 124.22(16) . . ?
C36 O3 Eu1 127.07(16) . . ?
Eu2 O3 Eu1 108.63(8) . . ?
C14 N1 C15 115.4(2) . . ?
C14 N1 Eu1 114.69(15) . . ?
C15 N1 Eu1 112.98(14) . . ?
C14 N1 H1N 104.0 . . ?
C15 N1 H1N 104.0 . . ?
Eu1 N1 H1N 104.0 . . ?
C23 N2 C24 109.4(2) . . ?
C23 N2 Eu2 116.76(16) . . ?
C24 N2 Eu2 116.12(16) . . ?
C23 N2 H2N 104.3 . . ?
C24 N2 H2N 104.3 . . ?
Eu2 N2 H2N 104.3 . . ?
C29 N3 C30 114.8(2) . . ?
C29 N3 Eu2 109.83(15) . . ?
C30 N3 Eu2 110.08(16) . . ?
C29 N3 H3N 107.3 . . ?
C30 N3 H3N 107.3 . . ?
Eu2 N3 H3N 107.3 . . ?
C38 N4 C39 111.7(2) . . ?
C38 N4 Eu1 107.98(14) . . ?
C39 N4 Eu1 132.53(15) . . ?
C38 N4 H4N 99.1 . . ?
C39 N4 H4N 99.1 . . ?
Eu1 N4 H4N 99.1 . . ?
C44 N5 C45 118.1(2) . . ?
C44 N5 H5A 107.8 . . ?
C45 N5 H5A 107.8 . . ?
C44 N5 H5B 107.8 . . ?
C45 N5 H5B 107.8 . . ?
H5A N5 H5B 107.1 . . ?
C1 N9 C9 113.7(2) . . ?
C1 N9 Eu1 109.23(14) . . ?
C9 N9 Eu1 117.22(15) . . ?
C1 N9 H9N 105.2 . . ?
C9 N9 H9N 105.2 . . ?
Eu1 N9 H9N 105.2 . . ?
N9 C1 C7 109.5(2) . . ?
N9 C1 H1A 109.8 . . ?
C7 C1 H1A 109.8 . . ?
N9 C1 H1B 109.8 . . ?
C7 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
O1 C2 C3 121.1(2) . . ?
O1 C2 C7 120.6(2) . . ?
C3 C2 C7 118.3(2) . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 C45 119.1(2) . . ?
C2 C3 C45 120.5(2) . . ?
C5 C4 C3 122.1(2) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 117.6(2) . . ?
C4 C5 C8 121.7(3) . . ?
C6 C5 C8 120.7(3) . . ?
C5 C6 C7 122.1(2) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C2 119.8(2) . . ?
C6 C7 C1 121.1(2) . . ?
C2 C7 C1 119.1(2) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N9 C9 C14 108.9(2) . . ?
N9 C9 C10 111.5(2) . . ?
C14 C9 C10 110.0(2) . . ?
N9 C9 H9 108.8 . . ?
C14 C9 H9 108.8 . . ?
C10 C9 H9 108.8 . . ?
C9 C10 C11 112.6(3) . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 110.4(3) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 109.6(3) . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 C14 111.2(2) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N1 C14 C13 115.1(2) . . ?
N1 C14 C9 110.9(2) . . ?
C13 C14 C9 111.5(2) . . ?
N1 C14 H14 106.2 . . ?
C13 C14 H14 106.2 . . ?
C9 C14 H14 106.2 . . ?
N1 C15 C16 112.3(2) . . ?
N1 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C21 118.8(3) . . ?
C17 C16 C15 121.6(2) . . ?
C21 C16 C15 119.6(2) . . ?
C18 C17 C16 122.4(3) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 118.2(3) . . ?
C17 C18 C22 120.4(3) . . ?
C19 C18 C22 121.3(3) . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 C23 121.8(3) . . ?
C21 C20 C23 118.9(2) . . ?
O2 C21 C20 119.1(2) . . ?
O2 C21 C16 121.1(2) . . ?
C20 C21 C16 119.7(2) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C20 112.9(2) . . ?
N2 C23 H23A 109.0 . . ?
C20 C23 H23A 109.0 . . ?
N2 C23 H23B 109.0 . . ?
C20 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N2 C24 C29 111.0(2) . . ?
N2 C24 C25 112.3(2) . . ?
C29 C24 C25 110.0(2) . . ?
N2 C24 H24 107.8 . . ?
C29 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C26 C25 C24 111.4(3) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 111.2(3) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 111.6(3) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 109.5(2) . . ?
C27 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
N3 C29 C24 110.6(2) . . ?
N3 C29 C28 114.7(2) . . ?
C24 C29 C28 110.1(2) . . ?
N3 C29 H29 107.0 . . ?
C24 C29 H29 107.0 . . ?
C28 C29 H29 107.0 . . ?
N3 C30 C31 109.0(2) . . ?
N3 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
N3 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C36 119.7(2) . . ?
C32 C31 C30 121.4(2) . . ?
C36 C31 C30 118.8(2) . . ?
C33 C32 C31 122.1(3) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 117.8(3) . . ?
C32 C33 C37 120.9(3) . . ?
C34 C33 C37 121.3(3) . . ?
C33 C34 C35 121.7(3) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C36 119.3(3) . . ?
C34 C35 C38 122.0(2) . . ?
C36 C35 C38 118.6(2) . . ?
O3 C36 C31 120.1(2) . . ?
O3 C36 C35 120.5(2) . . ?
C31 C36 C35 119.4(2) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 N4 110.1(2) . . ?
C35 C38 H38A 109.6 . . ?
N4 C38 H38A 109.6 . . ?
C35 C38 H38B 109.6 . . ?
N4 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
N4 C39 C40 110.0(2) . . ?
N4 C39 C44 113.0(2) . . ?
C40 C39 C44 110.6(2) . . ?
N4 C39 H39 107.7 . . ?
C40 C39 H39 107.7 . . ?
C44 C39 H39 107.7 . . ?
C41 C40 C39 111.9(3) . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 109.5(3) . . ?
C42 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C41 C42 C43 110.0(3) . . ?
C41 C42 H42A 109.7 . . ?
C43 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
C43 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C44 C43 C42 112.4(3) . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
N5 C44 C43 110.3(2) . . ?
N5 C44 C39 107.6(2) . . ?
C43 C44 C39 111.9(2) . . ?
N5 C44 H44 109.0 . . ?
C43 C44 H44 109.0 . . ?
C39 C44 H44 109.0 . . ?
C3 C45 N5 114.7(2) . . ?
C3 C45 H45A 108.6 . . ?
N5 C45 H45A 108.6 . . ?
C3 C45 H45B 108.6 . . ?
N5 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C46 O4 Eu1 128.07(14) . . ?
C46 O5 Eu2 148.88(13) . . ?
C46 O5 Eu2 94.55(12) . 2_656 ?
Eu2 O5 Eu2 116.51(6) . 2_656 ?
C46 O6 Eu2 95.67(12) . 2_656 ?
O4 C46 O6 122.01(19) . . ?
O4 C46 O5 121.41(19) . . ?
O6 C46 O5 116.58(18) . . ?
O4 C46 Eu2 174.94(18) . 2_656 ?
O6 C46 Eu2 58.08(10) . 2_656 ?
O5 C46 Eu2 58.80(10) . 2_656 ?
Eu1 O1W H1WA 109.7 . . ?
Eu1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 109.6 . . ?
C1M O1M H1MA 109.6 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
C2MA O2MA H2MA 108.3 . . ?
O2MA C2MA H2M1 109.5 . . ?
O2MA C2MA H2M2 109.5 . . ?
H2M1 C2MA H2M2 109.5 . . ?
O2MA C2MA H2M3 109.5 . . ?
H2M1 C2MA H2M3 109.5 . . ?
H2M2 C2MA H2M3 109.5 . . ?
C2MB O2MB H2MB 109.5 . . ?
O2MB C2MB H2M4 109.5 . . ?
O2MB C2MB H2M5 109.5 . . ?
H2M4 C2MB H2M5 109.5 . . ?
O2MB C2MB H2M6 109.5 . . ?
H2M4 C2MB H2M6 109.5 . . ?
H2M5 C2MB H2M6 109.5 . . ?
C6MA O6MA H6MA 110.5 . . ?
O6MA C6MA H6M1 109.5 . . ?
O6MA C6MA H6M2 109.5 . . ?
H6M1 C6MA H6M2 109.5 . . ?
O6MA C6MA H6M3 109.5 . . ?
H6M1 C6MA H6M3 109.5 . . ?
H6M2 C6MA H6M3 109.5 . . ?
N6 O7 Eu2 142.8(3) . . ?
O8 N6 O9 119.2(5) . . ?
O8 N6 O7 120.3(5) . . ?
O9 N6 O7 120.4(5) . . ?
H5W1 O5W H5W2 104.5 . . ?
H10W O10W H1W0 104.8 . . ?
Eu2 O2W H2W1 109.4 . . ?
Eu2 O2W H2W2 109.4 . . ?
H2W1 O2W H2W2 109.6 . . ?
C3M O3M H3M 109.0 . . ?
O3M C3M H3M1 109.5 . . ?
O3M C3M H3M2 109.5 . . ?
H3M1 C3M H3M2 109.5 . . ?
O3M C3M H3M3 109.5 . . ?
H3M1 C3M H3M3 109.5 . . ?
H3M2 C3M H3M3 109.5 . . ?
C4MA O4MA H4MA 109.5 . . ?
O4MA C4MA H4M1 109.5 . . ?
O4MA C4MA H4M2 109.5 . . ?
H4M1 C4MA H4M2 109.5 . . ?
O4MA C4MA H4M3 109.5 . . ?
H4M1 C4MA H4M3 109.5 . . ?
H4M2 C4MA H4M3 109.5 . . ?
H7W1 O7W H7W2 104.4 . . ?
N7 O10 Eu2 145.3(2) . . ?
O10 N7 O11 120.0(4) . . ?
O10 N7 O12 117.2(4) . . ?
O11 N7 O12 122.8(5) . . ?
C6MB O6MB H6MB 109.5 . . ?
O6MB C6MB H6M4 109.5 . . ?
O6MB C6MB H6M5 109.5 . . ?
H6M4 C6MB H6M5 109.5 . . ?
O6MB C6MB H6M6 109.5 . . ?
H6M4 C6MB H6M6 109.5 . . ?
H6M5 C6MB H6M6 109.5 . . ?
Eu2 O3W H3W1 110.2 . . ?
Eu2 O3W H3W2 110.0 . . ?
H3W1 O3W H3W2 109.0 . . ?
C5MA O5MA H5MA 108.8 . . ?
O5MA C5MA H5M4 109.5 . . ?
O5MA C5MA H5M5 109.5 . . ?
H5M4 C5MA H5M5 109.5 . . ?
O5MA C5MA H5M6 109.5 . . ?
H5M4 C5MA H5M6 109.5 . . ?
H5M5 C5MA H5M6 109.5 . . ?
C4MB O4MB H4MB 109.5 . . ?
O4MB C4MB H4M4 109.5 . . ?
O4MB C4MB H4M5 109.5 . . ?
H4M4 C4MB H4M5 109.5 . . ?
O4MB C4MB H4M6 109.5 . . ?
H4M4 C4MB H4M6 109.5 . . ?
H4M5 C4MB H4M6 109.5 . . ?
C5MC O5MC H5MC 109.5 . . ?
O5MC C5MC H5M1 109.5 . . ?
O5MC C5MC H5M2 109.5 . . ?
H5M1 C5MC H5M2 109.5 . . ?
O5MC C5MC H5M3 109.5 . . ?
H5M1 C5MC H5M3 109.5 . . ?
H5M2 C5MC H5M3 109.5 . . ?
C5MB O5MB H5MB 109.5 . . ?
O5MB C5MB H5M7 109.5 . . ?
O5MB C5MB H5M8 109.5 . . ?
H5M7 C5MB H5M8 109.5 . . ?
O5MB C5MB H5M9 109.5 . . ?
H5M7 C5MB H5M9 109.5 . . ?
H5M8 C5MB H5M9 109.5 . . ?
O15 N8 O13 119.0(6) . . ?
O15 N8 O14 119.0(5) . . ?
O13 N8 O14 121.9(6) . . ?

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
N2 H2N O9^a 1.00 1.98 2.914(7) 154.4 . yes
N2 H2N O3M^b 1.00 2.55 3.488(7) 157.0 . yes
N3 H3N O12^a 1.00 1.99 2.928(6) 156.1 . yes
N5 H5A O1 0.91 2.07 2.690(3) 124.5 . yes
N5 H5B O14 0.91 2.14 2.896(4) 140.3 . yes
N9 H9N O1M 1.00 2.17 3.145(4) 165.0 . yes
C29 H29 O6 1.00 2.36 3.105(3) 130.6 2_656 yes
C15 H15A O5W^a 0.99 2.60 3.329(6) 130.2 3_545 yes
C27 H27B O5MA^c 0.99 2.59 3.413(15) 141.0 4_546 yes
C27 H27B O5MB^b 0.99 2.49 3.332(19) 142.3 4_546 yes
C37 H37A O14 0.98 2.58 3.388(6) 140.3 . yes
C43 H43B O15 0.99 2.58 3.460(8) 147.9 . yes
O1W H1WA O7W^d 0.84 2.24 2.722(5) 116.8 3_545 yes
O1W H1WB O1M 0.84 1.87 2.689(4) 164.1 . yes
O2W^b H2W1^b O7^a 0.84 2.15 2.750(5) 128.7 2_656 yes
O2W^b H2W2^b O3M^b 0.84 2.04 2.730(6) 139.1 . yes
O3W^b H3W2^b O10^a 0.84 1.91 2.739(5) 168.1 2_656 yes
O3W^b H3W1^b O4W^b 0.84 2.43 2.80(4) 108.0 . yes
O5W^a H5W1^a O12^a 0.84 1.91 2.746(7) 173.7 . yes
O5W^a H5W2^a O9^a 0.84 1.98 2.560(9) 124.6 4_556 yes
O7W^d H7W2^d O4MA^d 0.84 2.08 2.849(7) 152.3 . yes
O10W^a H10W^a O12^a 0.84 2.42 3.006(8) 127.5 2_656 yes
O10W^a H1W0^a O6W^a 0.84 2.38 3.208(17) 167.9 3_545 yes
O1M H1MA O2MA^a 0.84 1.87 2.684(7) 162.9 . yes
O1M H1MA O2MB^b 0.84 1.88 2.721(11) 173.0 . yes
O2MA^a H2MA^a O14 0.84 2.28 2.876(7) 128.4 4_647 yes
C2MA^a H2M1^a O6MB^a 0.98 2.45 3.40(3) 165.4 3_545 yes
O2MB^b H2MB^b O14 0.84 2.08 2.848(11) 151.7 4_647 yes
O3M^b H3M^b O10X^b 0.84 1.78 2.56(3) 153.1 3_445 yes
O4MA^d H4MA^d O4 0.84 2.34 3.104(5) 150.7 3_455 yes
O4MA^d H4MA^d O6 0.84 2.03 2.776(5) 146.9 3_455 yes
O4MB^c H4MB^c O6 0.84 2.06 2.776(5) 142.8 3_455 yes
C4MB^c H4M5^c O4 0.98 2.06 2.90(3) 141.6 3_455 yes
O5MA^c H5MA^c O4MB^c 0.84 2.10 2.715(14) 129.8 . yes
O6MA^b H6MA^b O2MB^b 0.84 2.11 2.73(2) 129.5 3_455 yes
O6MB^a H6MB^a O13 0.84 2.16 2.80(3) 131.8 . yes

_refine_diff_density_max         1.031
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.095



# start Validation Reply Form
_vrf_PLAT430_wydra11a            
;
PROBLEM: Short Inter D...A Contact  O6       ..O6W      .       2.79 Ang.  
                                             1/2+x,-1/2+y,z  =      3_545 Check 
RESPONSE: 
Hydrogen bond between O6W and O6 atoms should be considered. However,  
H-atomes of the water molecule with O6W O-atom were not found in the difference 
Fourier map, due to their too small occupancies (25 %). 
;
# end Validation Reply Form

