# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_sm_stilbene_2d_fa
_database_code_depnum_ccdc_archive 'CCDC 2088043'
loop_
_audit_author_name
_audit_author_address
'Lucy Rose Hunter'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2023-01-06 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-01-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H50 O20 Sm2, 5(C3 H7 N O)'
_chemical_formula_sum            'C79 H85 N5 O25 Sm2'
_chemical_formula_weight         1805.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sm2 C79 O10 N5 H60'
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.65620(10)
_cell_length_b                   11.69050(10)
_cell_length_c                   35.0640(4)
_cell_angle_alpha                91.2650(10)
_cell_angle_beta                 93.9650(10)
_cell_angle_gamma                93.6030(10)
_cell_volume                     3939.56(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    41741
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.2430
_cell_measurement_theta_min      2.0680
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.716
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (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   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1836
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 2 0.1173
1 0 1 0.0879
2 0 -1 0.0736
-2 0 1 0.0756
0 1 -2 0.0935
0 -1 2 0.0935
-1 2 0 0.1290
-2 1 -1 0.0982
2 -1 -1 0.0994
0 0 -1 0.0364
0 0 1 0.0689
0 -1 1 0.0868

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0013 1.0002 1.9898 -0.0212 -0.0692 0.0151
0.9978 0.0003 1.0125 0.0008 -0.0028 0.0778
1.9982 -0.0008 -0.9714 -0.0358 0.0388 0.1376
-1.9982 0.0008 0.9714 0.0358 -0.0388 -0.1376
0.0020 0.9982 -2.0055 -0.0709 -0.0099 -0.0088
-0.0020 -0.9982 2.0055 0.0709 0.0099 0.0088
-0.9980 1.9986 -0.0294 -0.0804 -0.0910 -0.0655
-1.9962 0.9990 -1.0341 -0.0351 -0.0486 -0.1464
1.9978 -1.0000 -0.9635 0.0102 0.0783 0.1345
0.0008 -0.0005 -0.9988 -0.0124 0.0148 -0.0060
-0.0008 0.0005 0.9988 0.0124 -0.0148 0.0060
-0.0011 -0.9987 1.0067 0.0585 0.0247 0.0029

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            61624
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.855
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  48.00   0.50    3.22    --    8.74-102.00  78.00  100
  2  ω    -88.00   2.00   0.50    3.22    --   -8.04 -38.00-180.00  180
  3  ω    -89.00 -35.00   0.50    3.22    --   -8.04 -19.00 -90.00  108
  4  ω    -72.00 -35.00   0.50    3.22    --    8.74 -19.00 -30.00   74
  5  ω     -7.00  39.00   0.50    3.22    --    8.74  57.00  60.00   92
  6  ω     -7.00  39.00   0.50    3.22    --    8.74  57.00-180.00   92
  7  ω    -21.00  32.00   0.50    3.22    --    8.74 -77.00   0.00  106
  8  ω     -7.00  39.00   0.50    3.22    --    8.74  57.00 -30.00   92
  9  ω    -72.00 -35.00   0.50    3.22    --    8.74 -19.00  60.00   74
 10  ω     -7.00  39.00   0.50    3.22    --    8.74  57.00-150.00   92
 11  ω     -4.00  46.00   0.50    3.22    --    8.74 -99.00-180.00  100
 12  ω     -7.00  33.00   0.50    3.22    --    8.74  57.00-120.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0118826000
_diffrn_orient_matrix_UB_12      -0.0459880000
_diffrn_orient_matrix_UB_13      0.0124748000
_diffrn_orient_matrix_UB_21      0.0121844000
_diffrn_orient_matrix_UB_22      -0.0396685000
_diffrn_orient_matrix_UB_23      -0.0148061000
_diffrn_orient_matrix_UB_31      0.0717957000
_diffrn_orient_matrix_UB_32      0.0031542000
_diffrn_orient_matrix_UB_33      0.0060509000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13082
_reflns_number_total             14946
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         14946
_refine_ls_number_restraints     808
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+1.9215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0524
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O02S-C65 \\sim O21-C65
 with sigma of 0.02
 Sm1-H9A \\sim Sm1-H9B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O21)=Sof(H65A)=1-FVAR(1)
 Sof(O02S)=Sof(H65)=FVAR(1)
5.a Free rotating group:
 O9(H9A,H9B)
5.b Rotating group:
 O7(H7A,H7B), O8(H8A,H8B), O10(H10A,H10B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14A), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
 C27(H27), C28(H28), C30(H30), C31(H31), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C51(H51),
 C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C62(H62),
  C63(H63), C65(H65A), C65(H65), C70(H70), C71(H71), C74(H74), C79(H79)
5.d Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,
 H69C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C)
5.e Idealised tetrahedral OH refined as rotating group:
 O14(H14), O16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 1.02489(2) 0.47970(2) 0.26181(2) 0.01433(4) Uani 1 1 d D . . . .
Sm2 Sm 0.52395(2) 0.51518(2) 0.24559(2) 0.01433(4) Uani 1 1 d . . . . .
O1 O 0.88620(15) 0.30900(13) 0.24321(4) 0.0239(4) Uani 1 1 d . . . . .
O2 O 0.68336(16) 0.38329(13) 0.22941(5) 0.0262(4) Uani 1 1 d . . . . .
O02S O 1.2447(4) 0.5704(2) 0.54577(8) 0.0683(12) Uani 0.784(6) 1 d D . P A 1
O3 O 0.65667(14) 0.68094(13) 0.26936(4) 0.0221(3) Uani 1 1 d . . . . .
O4 O 0.86904(15) 0.61826(13) 0.27541(5) 0.0233(3) Uani 1 1 d . . . . .
O5 O 0.36811(15) 0.57804(13) 0.28934(4) 0.0222(3) Uani 1 1 d . . . . .
O6 O 1.18398(15) 0.40125(13) 0.22351(4) 0.0226(3) Uani 1 1 d . . . . .
O7 O 0.64843(15) 0.58670(14) 0.19129(4) 0.0259(4) Uani 1 1 d . . . . .
H7A H 0.603612 0.561856 0.170014 0.039 Uiso 1 1 d R U . . .
H7B H 0.728392 0.556337 0.191213 0.039 Uiso 1 1 d R U . . .
O8 O 0.39725(15) 0.67006(13) 0.21509(4) 0.0236(3) Uani 1 1 d . . . . .
H8A H 0.418403 0.734361 0.227897 0.035 Uiso 1 1 d R U . . .
H8B H 0.308124 0.657051 0.217136 0.035 Uiso 1 1 d R U . . .
O9 O 0.90997(15) 0.41928(14) 0.32071(4) 0.0252(4) Uani 1 1 d G . . . .
H9A H 0.822506 0.431128 0.322443 0.038 Uiso 1 1 d DG U . . .
H9B H 0.949183 0.439641 0.343144 0.038 Uiso 1 1 d DG U . . .
O10 O 1.16335(15) 0.34198(13) 0.29984(5) 0.0235(3) Uani 1 1 d . . . . .
H10A H 1.247924 0.344559 0.292619 0.035 Uiso 1 1 d R U . . .
H10B H 1.172560 0.365225 0.323679 0.035 Uiso 1 1 d R U . . .
O11 O 0.15727(14) 0.59144(13) 0.31011(4) 0.0223(3) Uani 1 1 d . . . . .
O12 O 1.38042(15) 0.42192(13) 0.19419(4) 0.0237(3) Uani 1 1 d . . . . .
O13 O 0.4630(2) 0.29236(17) -0.01434(6) 0.0529(6) Uani 1 1 d . . . . .
O14 O 0.2440(2) 0.22464(16) -0.00817(6) 0.0422(5) Uani 1 1 d . . . . .
H14 H 0.224054 0.289305 -0.016078 0.063 Uiso 1 1 calc R U . . .
O15 O 0.9639(3) 0.6983(2) 0.50343(8) 0.0833(8) Uani 1 1 d . . . . .
O16 O 1.1888(3) 0.75438(18) 0.51063(6) 0.0622(6) Uani 1 1 d . . . . .
H16 H 1.193212 0.692044 0.521984 0.093 Uiso 1 1 calc R U . . .
O17 O 0.93219(14) -0.45327(13) 0.19711(4) 0.0205(3) Uani 1 1 d . . . . .
O18 O 1.11572(14) -0.35403(13) 0.22467(4) 0.0211(3) Uani 1 1 d . . . . .
O19 O 0.44109(14) 1.34123(13) 0.28038(4) 0.0208(3) Uani 1 1 d . . . . .
O20 O 0.62654(14) 1.43601(13) 0.30870(4) 0.0212(3) Uani 1 1 d . . . . .
O21 O 1.0795(10) 0.5476(9) 0.5595(3) 0.064(4) Uani 0.216(6) 1 d D . P A 2
O22 O 1.1776(3) 0.41328(18) 0.37883(6) 0.0641(7) Uani 1 1 d . . . . .
O23 O 0.53051(19) 0.55192(18) 0.11969(5) 0.0446(5) Uani 1 1 d . . . . .
O24 O 0.41620(18) 0.87537(16) 0.25507(6) 0.0470(5) Uani 1 1 d . . . . .
O25 O 0.16242(19) 0.42099(16) -0.02989(5) 0.0405(5) Uani 1 1 d . . . . .
N1 N 1.2524(3) 0.43973(19) 0.59043(7) 0.0421(6) Uani 1 1 d . . . . .
N2 N 1.2853(2) 0.4047(2) 0.43852(7) 0.0416(6) Uani 1 1 d . . . . .
N3 N 0.3251(2) 0.56148(18) 0.08544(6) 0.0338(5) Uani 1 1 d . . . . .
N4 N 0.26102(19) 1.01172(16) 0.24898(5) 0.0261(5) Uani 1 1 d . . . . .
N5 N 0.1722(2) 0.57602(18) -0.06728(7) 0.0366(5) Uani 1 1 d . . . . .
C1 C 0.7637(2) 0.30295(19) 0.22778(6) 0.0183(5) Uani 1 1 d . . . . .
C2 C 0.7136(2) 0.19585(18) 0.20530(6) 0.0167(4) Uani 1 1 d . . . . .
C3 C 0.7743(2) 0.09280(19) 0.21273(6) 0.0202(5) Uani 1 1 d . . . . .
H3 H 0.846576 0.090196 0.232436 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7299(2) -0.00570(19) 0.19162(6) 0.0220(5) Uani 1 1 d . . . . .
H4 H 0.769998 -0.075793 0.197686 0.026 Uiso 1 1 calc R U . . .
C5 C 0.6272(2) -0.00408(19) 0.16153(6) 0.0216(5) Uani 1 1 d . . . . .
C6 C 0.5649(2) 0.09962(19) 0.15493(6) 0.0225(5) Uani 1 1 d . . . . .
H6 H 0.492744 0.102484 0.135186 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6063(2) 0.19768(19) 0.17657(6) 0.0205(5) Uani 1 1 d . . . . .
H7 H 0.561459 0.266561 0.171877 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5867(2) -0.1116(2) 0.13974(7) 0.0273(5) Uani 1 1 d . . . . .
H8 H 0.602246 -0.179778 0.153225 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5314(3) -0.1278(2) 0.10380(7) 0.0294(6) Uani 1 1 d . . . . .
H9 H 0.510465 -0.205359 0.095607 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4985(2) -0.0404(2) 0.07517(7) 0.0253(5) Uani 1 1 d . . . . .
C11 C 0.3681(2) -0.0487(2) 0.05493(7) 0.0282(5) Uani 1 1 d . . . . .
H11 H 0.304648 -0.112134 0.058855 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5937(3) 0.0489(2) 0.06671(7) 0.0312(6) Uani 1 1 d . . . . .
H12 H 0.684820 0.053567 0.078988 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3301(3) 0.0338(2) 0.02932(7) 0.0284(5) Uani 1 1 d . . . . .
H13 H 0.240188 0.027980 0.016342 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5564(3) 0.1306(2) 0.04061(7) 0.0317(6) Uani 1 1 d . . . . .
H14A H 0.622341 0.190654 0.035038 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4235(3) 0.1257(2) 0.02247(7) 0.0278(5) Uani 1 1 d . . . . .
C16 C 0.3814(3) 0.2223(2) -0.00223(7) 0.0345(6) Uani 1 1 d . . . . .
C17 C 0.7847(2) 0.69490(18) 0.27919(6) 0.0151(4) Uani 1 1 d . . . . .
C18 C 0.8350(2) 0.80832(18) 0.29766(6) 0.0162(4) Uani 1 1 d . . . . .
C19 C 0.7531(2) 0.90222(18) 0.29433(6) 0.0188(5) Uani 1 1 d . . . . .
H19 H 0.667246 0.895266 0.279227 0.023 Uiso 1 1 calc R U . . .
C20 C 0.7959(2) 1.00551(19) 0.31289(6) 0.0211(5) Uani 1 1 d . . . . .
H20 H 0.741300 1.069760 0.309403 0.025 Uiso 1 1 calc R U . . .
C21 C 0.9189(2) 1.01652(19) 0.33674(6) 0.0211(5) Uani 1 1 d . . . . .
C22 C 1.0011(2) 0.92228(19) 0.33947(6) 0.0225(5) Uani 1 1 d . . . . .
H22 H 1.085900 0.928564 0.355051 0.027 Uiso 1 1 calc R U . . .
C23 C 0.9613(2) 0.81995(19) 0.31987(6) 0.0200(5) Uani 1 1 d . . . . .
H23 H 1.019883 0.757656 0.321529 0.024 Uiso 1 1 calc R U . . .
C24 C 0.9593(2) 1.1268(2) 0.35736(7) 0.0285(5) Uani 1 1 d . . . . .
H24 H 0.952668 1.194428 0.343000 0.034 Uiso 1 1 calc R U . . .
C25 C 1.0044(2) 1.1405(2) 0.39428(7) 0.0287(6) Uani 1 1 d . . . . .
H25 H 1.032079 1.216277 0.403259 0.034 Uiso 1 1 calc R U . . .
C26 C 1.0148(2) 1.0483(2) 0.42231(7) 0.0264(5) Uani 1 1 d . . . . .
C27 C 1.1359(2) 1.0419(2) 0.44612(7) 0.0285(5) Uani 1 1 d . . . . .
H27 H 1.209041 1.099906 0.445404 0.034 Uiso 1 1 calc R U . . .
C28 C 1.1503(3) 0.9518(2) 0.47078(7) 0.0324(6) Uani 1 1 d . . . . .
H28 H 1.234467 0.947154 0.486234 0.039 Uiso 1 1 calc R U . . .
C29 C 1.0430(3) 0.8683(2) 0.47309(7) 0.0352(6) Uani 1 1 d . . . . .
C30 C 0.9189(3) 0.8775(2) 0.45098(8) 0.0401(7) Uani 1 1 d . . . . .
H30 H 0.843211 0.822719 0.453218 0.048 Uiso 1 1 calc R U . . .
C31 C 0.9055(3) 0.9658(2) 0.42590(7) 0.0333(6) Uani 1 1 d . . . . .
H31 H 0.820665 0.970771 0.410794 0.040 Uiso 1 1 calc R U . . .
C32 C 1.0591(5) 0.7659(3) 0.49708(9) 0.0582(9) Uani 1 1 d . . . . .
C33 C 1.2571(2) 0.38097(18) 0.19606(6) 0.0172(4) Uani 1 1 d . . . . .
C34 C 1.1965(2) 0.30182(18) 0.16412(6) 0.0162(4) Uani 1 1 d . . . . .
C35 C 1.2654(2) 0.28943(19) 0.13079(6) 0.0198(5) Uani 1 1 d . . . . .
H35 H 1.350361 0.332938 0.127999 0.024 Uiso 1 1 calc R U . . .
C36 C 1.2110(2) 0.21427(19) 0.10172(6) 0.0219(5) Uani 1 1 d . . . . .
H36 H 1.257388 0.208436 0.078802 0.026 Uiso 1 1 calc R U . . .
C37 C 1.0877(2) 0.14648(18) 0.10583(6) 0.0191(5) Uani 1 1 d . . . . .
C38 C 1.0192(2) 0.15983(19) 0.13910(6) 0.0207(5) Uani 1 1 d . . . . .
H38 H 0.935368 0.115062 0.142193 0.025 Uiso 1 1 calc R U . . .
C39 C 1.0711(2) 0.23711(18) 0.16773(6) 0.0186(5) Uani 1 1 d . . . . .
H39 H 1.021527 0.246458 0.189955 0.022 Uiso 1 1 calc R U . . .
C40 C 1.0287(2) 0.06792(19) 0.07414(7) 0.0231(5) Uani 1 1 d . . . . .
H40 H 1.021203 0.100213 0.049512 0.028 Uiso 1 1 calc R U . . .
C41 C 0.9848(2) -0.04225(19) 0.07584(6) 0.0227(5) Uani 1 1 d . . . . .
H41 H 0.940203 -0.075031 0.052800 0.027 Uiso 1 1 calc R U . . .
C42 C 0.9951(2) -0.12101(19) 0.10818(6) 0.0204(5) Uani 1 1 d . . . . .
C43 C 0.8979(2) -0.21339(19) 0.10908(6) 0.0223(5) Uani 1 1 d . . . . .
H43 H 0.824710 -0.222445 0.089502 0.027 Uiso 1 1 calc R U . . .
C44 C 0.9050(2) -0.2929(2) 0.13786(6) 0.0226(5) Uani 1 1 d . . . . .
H44 H 0.837247 -0.355409 0.137783 0.027 Uiso 1 1 calc R U . . .
C45 C 1.0117(2) -0.28099(19) 0.16692(6) 0.0193(5) Uani 1 1 d . . . . .
C46 C 1.1103(2) -0.18949(19) 0.16608(7) 0.0234(5) Uani 1 1 d . . . . .
H46 H 1.183786 -0.181068 0.185585 0.028 Uiso 1 1 calc R U . . .
C47 C 1.1033(2) -0.11020(19) 0.13728(7) 0.0244(5) Uani 1 1 d . . . . .
H47 H 1.171889 -0.048307 0.137205 0.029 Uiso 1 1 calc R U . . .
C48 C 1.0201(2) -0.36807(18) 0.19780(6) 0.0177(5) Uani 1 1 d . . . . .
C49 C 0.2867(2) 0.61633(18) 0.31207(6) 0.0166(4) Uani 1 1 d . . . . .
C50 C 0.3437(2) 0.69714(18) 0.34408(6) 0.0169(4) Uani 1 1 d . . . . .
C51 C 0.2725(2) 0.70563(19) 0.37699(6) 0.0206(5) Uani 1 1 d . . . . .
H51 H 0.187746 0.660925 0.378918 0.025 Uiso 1 1 calc R U . . .
C52 C 0.3237(2) 0.77861(19) 0.40703(6) 0.0226(5) Uani 1 1 d . . . . .
H52 H 0.276562 0.780825 0.429905 0.027 Uiso 1 1 calc R U . . .
C53 C 0.4449(2) 0.84918(18) 0.40382(6) 0.0194(5) Uani 1 1 d . . . . .
C54 C 0.5156(2) 0.84034(19) 0.37052(6) 0.0210(5) Uani 1 1 d . . . . .
H54 H 0.598254 0.887368 0.368075 0.025 Uiso 1 1 calc R U . . .
C55 C 0.4673(2) 0.76413(18) 0.34102(6) 0.0186(5) Uani 1 1 d . . . . .
H55 H 0.517910 0.757484 0.318869 0.022 Uiso 1 1 calc R U . . .
C56 C 0.4967(2) 0.9292(2) 0.43566(6) 0.0232(5) Uani 1 1 d . . . . .
H56 H 0.499988 0.898462 0.460543 0.028 Uiso 1 1 calc R U . . .
C57 C 0.5394(2) 1.0395(2) 0.43344(6) 0.0230(5) Uani 1 1 d . . . . .
H57 H 0.576786 1.075714 0.456753 0.028 Uiso 1 1 calc R U . . .
C58 C 0.5366(2) 1.11311(19) 0.39970(6) 0.0206(5) Uani 1 1 d . . . . .
C59 C 0.4353(2) 1.10075(19) 0.36895(7) 0.0235(5) Uani 1 1 d . . . . .
H59 H 0.365244 1.039842 0.368645 0.028 Uiso 1 1 calc R U . . .
C60 C 0.4360(2) 1.17646(19) 0.33892(7) 0.0218(5) Uani 1 1 d . . . . .
H60 H 0.367388 1.166040 0.318177 0.026 Uiso 1 1 calc R U . . .
C61 C 0.5363(2) 1.26736(19) 0.33893(6) 0.0201(5) Uani 1 1 d . . . . .
C62 C 0.6372(2) 1.2800(2) 0.36938(7) 0.0246(5) Uani 1 1 d . . . . .
H62 H 0.706989 1.341146 0.369698 0.030 Uiso 1 1 calc R U . . .
C63 C 0.6366(2) 1.2043(2) 0.39913(7) 0.0251(5) Uani 1 1 d . . . . .
H63 H 0.706004 1.214741 0.419680 0.030 Uiso 1 1 calc R U . . .
C64 C 0.5347(2) 1.35291(18) 0.30752(6) 0.0181(5) Uani 1 1 d . . . . .
C65 C 1.1897(4) 0.5104(3) 0.56710(10) 0.0593(9) Uani 1 1 d D . . . .
H65A H 1.255204 0.542820 0.550736 0.071 Uiso 0.216(6) 1 calc R U P A 2
H65 H 1.091695 0.512650 0.567694 0.071 Uiso 0.784(6) 1 calc R U P A 1
C66 C 1.1822(4) 0.3665(3) 0.61664(10) 0.0612(9) Uani 1 1 d . . . . .
H66A H 1.217791 0.386922 0.642913 0.092 Uiso 1 1 calc R U . . .
H66B H 1.199114 0.286331 0.610919 0.092 Uiso 1 1 calc R U . . .
H66C H 1.082013 0.376480 0.613865 0.092 Uiso 1 1 calc R U . . .
C67 C 1.4028(4) 0.4371(3) 0.59204(13) 0.0799(13) Uani 1 1 d . . . . .
H67A H 1.427920 0.363977 0.581118 0.120 Uiso 1 1 calc R U . . .
H67B H 1.440360 0.445130 0.618716 0.120 Uiso 1 1 calc R U . . .
H67C H 1.441573 0.500336 0.577371 0.120 Uiso 1 1 calc R U . . .
C68 C 1.2246(4) 0.5039(3) 0.45425(9) 0.0518(8) Uani 1 1 d . . . . .
H68A H 1.167833 0.539347 0.434082 0.078 Uiso 1 1 calc R U . . .
H68B H 1.298859 0.559338 0.464542 0.078 Uiso 1 1 calc R U . . .
H68C H 1.166023 0.480091 0.474769 0.078 Uiso 1 1 calc R U . . .
C69 C 1.3737(3) 0.3416(3) 0.46472(9) 0.0549(8) Uani 1 1 d . . . . .
H69A H 1.319504 0.312584 0.485493 0.082 Uiso 1 1 calc R U . . .
H69B H 1.451906 0.392546 0.475386 0.082 Uiso 1 1 calc R U . . .
H69C H 1.409148 0.277016 0.450907 0.082 Uiso 1 1 calc R U . . .
C70 C 1.2577(3) 0.3695(3) 0.40226(9) 0.0481(8) Uani 1 1 d . . . . .
H70 H 1.303714 0.305130 0.393760 0.058 Uiso 1 1 calc R U . . .
C71 C 0.4113(3) 0.5840(2) 0.11609(7) 0.0329(6) Uani 1 1 d . . . . .
H71 H 0.379261 0.627543 0.136530 0.039 Uiso 1 1 calc R U . . .
C72 C 0.1891(4) 0.6081(4) 0.08234(12) 0.0845(14) Uani 1 1 d . . . . .
H72A H 0.116757 0.545426 0.082276 0.127 Uiso 1 1 calc R U . . .
H72B H 0.178194 0.649932 0.058513 0.127 Uiso 1 1 calc R U . . .
H72C H 0.180507 0.660488 0.104138 0.127 Uiso 1 1 calc R U . . .
C73 C 0.3639(3) 0.4919(3) 0.05351(8) 0.0416(7) Uani 1 1 d . . . . .
H73A H 0.395228 0.541910 0.033322 0.062 Uiso 1 1 calc R U . . .
H73B H 0.283300 0.442411 0.043465 0.062 Uiso 1 1 calc R U . . .
H73C H 0.439355 0.444317 0.062201 0.062 Uiso 1 1 calc R U . . .
C74 C 0.2997(3) 0.9105(2) 0.25935(8) 0.0358(6) Uani 1 1 d . . . . .
H74 H 0.233958 0.860910 0.270888 0.043 Uiso 1 1 calc R U . . .
C75 C 0.3539(3) 1.0891(2) 0.22951(9) 0.0421(7) Uani 1 1 d . . . . .
H75A H 0.448501 1.062957 0.232257 0.063 Uiso 1 1 calc R U . . .
H75B H 0.353290 1.166487 0.240769 0.063 Uiso 1 1 calc R U . . .
H75C H 0.322883 1.090087 0.202316 0.063 Uiso 1 1 calc R U . . .
C76 C 0.1179(3) 1.0432(3) 0.25020(9) 0.0469(8) Uani 1 1 d . . . . .
H76A H 0.116382 1.117493 0.263612 0.070 Uiso 1 1 calc R U . . .
H76B H 0.064653 0.984747 0.263751 0.070 Uiso 1 1 calc R U . . .
H76C H 0.076186 1.048492 0.224064 0.070 Uiso 1 1 calc R U . . .
C77 C 0.0747(3) 0.6373(3) -0.04587(11) 0.0609(9) Uani 1 1 d . . . . .
H77A H 0.044537 0.590301 -0.024806 0.091 Uiso 1 1 calc R U . . .
H77B H -0.006332 0.653137 -0.062879 0.091 Uiso 1 1 calc R U . . .
H77C H 0.120297 0.709796 -0.035537 0.091 Uiso 1 1 calc R U . . .
C78 C 0.2219(3) 0.6289(3) -0.10172(9) 0.0533(8) Uani 1 1 d . . . . .
H78A H 0.296590 0.585319 -0.111133 0.080 Uiso 1 1 calc R U . . .
H78B H 0.257421 0.708043 -0.095580 0.080 Uiso 1 1 calc R U . . .
H78C H 0.145004 0.628820 -0.121480 0.080 Uiso 1 1 calc R U . . .
C79 C 0.2096(3) 0.4738(2) -0.05670(8) 0.0339(6) Uani 1 1 d . . . . .
H79 H 0.277274 0.438802 -0.070652 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.3848(15) . ?
Sm1 O4 2.3425(15) . ?
Sm1 O6 2.3266(15) . ?
Sm1 O9 2.5057(15) . ?
Sm1 O10 2.5053(14) . ?
Sm1 O11 2.3667(14) 1_655 ?
Sm1 O17 2.5394(14) 1_565 ?
Sm1 O18 2.5099(14) 1_565 ?
Sm2 O2 2.3343(15) . ?
Sm2 O3 2.3583(14) . ?
Sm2 O5 2.3593(14) . ?
Sm2 O7 2.4553(15) . ?
Sm2 O8 2.4702(14) . ?
Sm2 O12 2.3948(15) 1_455 ?
Sm2 O19 2.5107(14) 1_545 ?
Sm2 O20 2.5763(15) 1_545 ?
O1 C1 1.264(3) . ?
O2 C1 1.258(3) . ?
O02S C65 1.168(5) . ?
O3 C17 1.259(2) . ?
O4 C17 1.259(3) . ?
O5 C49 1.252(3) . ?
O6 C33 1.259(3) . ?
O7 H7A 0.8708 . ?
O7 H7B 0.8700 . ?
O8 H8A 0.8727 . ?
O8 H8B 0.8727 . ?
O9 H9A 0.8704 . ?
O9 H9B 0.8705 . ?
O10 H10A 0.8705 . ?
O10 H10B 0.8702 . ?
O11 C49 1.262(2) . ?
O12 C33 1.262(2) . ?
O13 C16 1.206(3) . ?
O14 H14 0.8400 . ?
O14 C16 1.331(3) . ?
O15 C32 1.210(4) . ?
O16 H16 0.8400 . ?
O16 C32 1.324(4) . ?
O17 C48 1.266(3) . ?
O18 C48 1.273(3) . ?
O19 C64 1.266(3) . ?
O20 C64 1.271(3) . ?
O21 C65 1.190(9) . ?
O22 C70 1.231(4) . ?
O23 C71 1.233(3) . ?
O24 C74 1.239(3) . ?
O25 C79 1.234(3) . ?
N1 C65 1.320(4) . ?
N1 C66 1.444(4) . ?
N1 C67 1.452(4) . ?
N2 C68 1.446(4) . ?
N2 C69 1.455(4) . ?
N2 C70 1.332(4) . ?
N3 C71 1.324(3) . ?
N3 C72 1.451(4) . ?
N3 C73 1.454(3) . ?
N4 C74 1.315(3) . ?
N4 C75 1.449(3) . ?
N4 C76 1.456(3) . ?
N5 C77 1.457(4) . ?
N5 C78 1.465(4) . ?
N5 C79 1.323(3) . ?
C1 C2 1.500(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.396(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(3) . ?
C5 C6 1.404(3) . ?
C5 C8 1.474(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.339(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.481(3) . ?
C10 C11 1.399(3) . ?
C10 C12 1.398(3) . ?
C11 H11 0.9500 . ?
C11 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C13 C15 1.394(3) . ?
C14 H14A 0.9500 . ?
C14 C15 1.390(4) . ?
C15 C16 1.498(4) . ?
C17 C18 1.500(3) . ?
C18 C19 1.395(3) . ?
C18 C23 1.399(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(3) . ?
C21 C22 1.399(3) . ?
C21 C24 1.481(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.340(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.478(3) . ?
C26 C27 1.395(3) . ?
C26 C31 1.398(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(4) . ?
C29 C30 1.393(4) . ?
C29 C32 1.488(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(4) . ?
C31 H31 0.9500 . ?
C33 C34 1.499(3) . ?
C34 C35 1.393(3) . ?
C34 C39 1.402(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.406(3) . ?
C37 C38 1.391(3) . ?
C37 C40 1.485(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.334(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.478(3) . ?
C42 C43 1.388(3) . ?
C42 C47 1.406(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(3) . ?
C45 C46 1.389(3) . ?
C45 C48 1.504(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(3) . ?
C47 H47 0.9500 . ?
C49 C50 1.503(3) . ?
C50 C51 1.389(3) . ?
C50 C55 1.398(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.401(3) . ?
C53 C54 1.398(3) . ?
C53 C56 1.480(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.335(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.478(3) . ?
C58 C59 1.404(3) . ?
C58 C63 1.395(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(3) . ?
C61 C62 1.394(3) . ?
C61 C64 1.504(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(3) . ?
C63 H63 0.9500 . ?
C65 H65A 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79 0.9500 . ?

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 O9 74.75(5) . . ?
O1 Sm1 O10 82.26(5) . . ?
O1 Sm1 O17 83.08(5) . 1_565 ?
O1 Sm1 O18 132.46(5) . 1_565 ?
O4 Sm1 O1 106.21(5) . . ?
O4 Sm1 O9 72.74(5) . . ?
O4 Sm1 O10 135.82(5) . . ?
O4 Sm1 O11 79.05(5) . 1_655 ?
O4 Sm1 O17 74.73(5) . 1_565 ?
O4 Sm1 O18 78.58(5) . 1_565 ?
O6 Sm1 O1 83.41(5) . . ?
O6 Sm1 O4 152.03(5) . . ?
O6 Sm1 O9 135.08(5) . . ?
O6 Sm1 O10 70.62(5) . . ?
O6 Sm1 O11 106.34(5) . 1_655 ?
O6 Sm1 O17 80.63(5) . 1_565 ?
O6 Sm1 O18 75.84(5) . 1_565 ?
O9 Sm1 O17 133.11(5) . 1_565 ?
O9 Sm1 O18 145.71(5) . 1_565 ?
O10 Sm1 O9 67.92(5) . . ?
O10 Sm1 O17 148.97(5) . 1_565 ?
O10 Sm1 O18 127.55(5) . 1_565 ?
O11 Sm1 O1 149.15(5) 1_655 . ?
O11 Sm1 O9 78.15(5) 1_655 . ?
O11 Sm1 O10 74.04(5) 1_655 . ?
O11 Sm1 O17 126.92(5) 1_655 1_565 ?
O11 Sm1 O18 78.31(5) 1_655 1_565 ?
O18 Sm1 O17 51.86(5) 1_565 1_565 ?
O2 Sm2 O3 106.21(5) . . ?
O2 Sm2 O5 148.53(5) . . ?
O2 Sm2 O7 70.94(5) . . ?
O2 Sm2 O8 138.37(5) . . ?
O2 Sm2 O12 83.80(5) . 1_455 ?
O2 Sm2 O19 78.33(5) . 1_545 ?
O2 Sm2 O20 73.09(5) . 1_545 ?
O3 Sm2 O5 82.04(5) . . ?
O3 Sm2 O7 74.72(5) . . ?
O3 Sm2 O8 77.81(5) . . ?
O3 Sm2 O12 148.16(5) . 1_455 ?
O3 Sm2 O19 129.48(5) . 1_545 ?
O3 Sm2 O20 81.06(5) . 1_545 ?
O5 Sm2 O7 139.64(5) . . ?
O5 Sm2 O8 72.70(5) . . ?
O5 Sm2 O12 105.33(5) . 1_455 ?
O5 Sm2 O19 73.46(5) . 1_545 ?
O5 Sm2 O20 78.50(5) . 1_545 ?
O7 Sm2 O8 70.44(5) . . ?
O7 Sm2 O19 145.88(5) . 1_545 ?
O7 Sm2 O20 128.19(5) . 1_545 ?
O8 Sm2 O19 131.70(5) . 1_545 ?
O8 Sm2 O20 146.19(5) . 1_545 ?
O12 Sm2 O7 80.57(5) 1_455 . ?
O12 Sm2 O8 75.17(5) 1_455 . ?
O12 Sm2 O19 81.77(5) 1_455 1_545 ?
O12 Sm2 O20 130.57(5) 1_455 1_545 ?
O19 Sm2 O20 51.44(5) 1_545 1_545 ?
C1 O1 Sm1 126.58(14) . . ?
C1 O2 Sm2 167.19(15) . . ?
C17 O3 Sm2 129.88(13) . . ?
C17 O4 Sm1 174.23(15) . . ?
C49 O5 Sm2 177.20(15) . . ?
C33 O6 Sm1 162.85(14) . . ?
Sm2 O7 H7A 109.4 . . ?
Sm2 O7 H7B 109.4 . . ?
H7A O7 H7B 104.6 . . ?
Sm2 O8 H8A 109.5 . . ?
Sm2 O8 H8B 109.6 . . ?
H8A O8 H8B 104.4 . . ?
Sm1 O9 H9A 119.0 . . ?
Sm1 O9 H9B 119.6 . . ?
H9A O9 H9B 104.4 . . ?
Sm1 O10 H10A 109.4 . . ?
Sm1 O10 H10B 109.2 . . ?
H10A O10 H10B 104.5 . . ?
C49 O11 Sm1 127.12(14) . 1_455 ?
C33 O12 Sm2 125.88(14) . 1_655 ?
C16 O14 H14 109.5 . . ?
C32 O16 H16 109.5 . . ?
C48 O17 Sm1 92.92(12) . 1_545 ?
C48 O18 Sm1 94.13(12) . 1_545 ?
C64 O19 Sm2 95.38(12) . 1_565 ?
C64 O20 Sm2 92.16(12) . 1_565 ?
C65 N1 C66 124.5(3) . . ?
C65 N1 C67 119.5(3) . . ?
C66 N1 C67 115.9(3) . . ?
C68 N2 C69 116.8(2) . . ?
C70 N2 C68 122.1(3) . . ?
C70 N2 C69 121.1(3) . . ?
C71 N3 C72 120.7(3) . . ?
C71 N3 C73 121.5(2) . . ?
C72 N3 C73 117.7(2) . . ?
C74 N4 C75 120.5(2) . . ?
C74 N4 C76 122.1(2) . . ?
C75 N4 C76 116.5(2) . . ?
C77 N5 C78 117.8(2) . . ?
C79 N5 C77 120.7(3) . . ?
C79 N5 C78 121.4(2) . . ?
O1 C1 C2 118.09(19) . . ?
O2 C1 O1 123.3(2) . . ?
O2 C1 C2 118.53(19) . . ?
C3 C2 C1 120.35(19) . . ?
C3 C2 C7 118.9(2) . . ?
C7 C2 C1 120.71(19) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.3(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 117.6(2) . . ?
C4 C5 C8 118.5(2) . . ?
C6 C5 C8 123.9(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.3(2) . . ?
C6 C7 H7 119.9 . . ?
C5 C8 H8 115.1 . . ?
C9 C8 C5 129.8(2) . . ?
C9 C8 H8 115.1 . . ?
C8 C9 H9 115.8 . . ?
C8 C9 C10 128.4(2) . . ?
C10 C9 H9 115.8 . . ?
C11 C10 C9 118.9(2) . . ?
C12 C10 C9 122.8(2) . . ?
C12 C10 C11 118.2(2) . . ?
C10 C11 H11 119.5 . . ?
C13 C11 C10 121.0(2) . . ?
C13 C11 H11 119.5 . . ?
C10 C12 H12 119.7 . . ?
C14 C12 C10 120.6(2) . . ?
C14 C12 H12 119.7 . . ?
C11 C13 H13 119.9 . . ?
C11 C13 C15 120.2(2) . . ?
C15 C13 H13 119.9 . . ?
C12 C14 H14A 119.7 . . ?
C12 C14 C15 120.6(2) . . ?
C15 C14 H14A 119.7 . . ?
C13 C15 C16 121.5(2) . . ?
C14 C15 C13 119.2(2) . . ?
C14 C15 C16 119.3(2) . . ?
O13 C16 O14 123.7(2) . . ?
O13 C16 C15 123.6(3) . . ?
O14 C16 C15 112.6(2) . . ?
O3 C17 O4 123.51(19) . . ?
O3 C17 C18 116.83(18) . . ?
O4 C17 C18 119.62(18) . . ?
C19 C18 C17 120.26(18) . . ?
C19 C18 C23 119.1(2) . . ?
C23 C18 C17 120.53(19) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C24 119.6(2) . . ?
C22 C21 C20 118.1(2) . . ?
C22 C21 C24 122.3(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C21 C24 H24 116.8 . . ?
C25 C24 C21 126.4(2) . . ?
C25 C24 H24 116.8 . . ?
C24 C25 H25 117.0 . . ?
C24 C25 C26 125.9(2) . . ?
C26 C25 H25 117.0 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 C31 118.2(2) . . ?
C31 C26 C25 121.7(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(2) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 119.2(2) . . ?
C28 C29 C32 121.8(3) . . ?
C30 C29 C32 119.0(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.0(2) . . ?
C30 C31 H31 119.5 . . ?
O15 C32 O16 122.7(3) . . ?
O15 C32 C29 123.7(4) . . ?
O16 C32 C29 113.6(3) . . ?
O6 C33 O12 123.6(2) . . ?
O6 C33 C34 118.70(18) . . ?
O12 C33 C34 117.68(19) . . ?
C35 C34 C33 120.63(18) . . ?
C35 C34 C39 118.96(19) . . ?
C39 C34 C33 120.40(19) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.54(19) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(2) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C40 120.1(2) . . ?
C38 C37 C36 118.5(2) . . ?
C38 C37 C40 121.30(19) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(2) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.3(2) . . ?
C38 C39 H39 119.9 . . ?
C37 C40 H40 115.9 . . ?
C41 C40 C37 128.3(2) . . ?
C41 C40 H40 115.9 . . ?
C40 C41 H41 115.1 . . ?
C40 C41 C42 129.7(2) . . ?
C42 C41 H41 115.1 . . ?
C43 C42 C41 118.83(19) . . ?
C43 C42 C47 118.1(2) . . ?
C47 C42 C41 123.0(2) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.6(2) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.1(2) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C48 119.95(19) . . ?
C46 C45 C44 118.8(2) . . ?
C46 C45 C48 121.28(19) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(2) . . ?
C47 C46 H46 119.4 . . ?
C42 C47 H47 119.8 . . ?
C46 C47 C42 120.3(2) . . ?
C46 C47 H47 119.8 . . ?
O17 C48 Sm1 61.17(11) . 1_545 ?
O17 C48 O18 120.82(19) . . ?
O17 C48 C45 120.13(18) . . ?
O18 C48 Sm1 59.86(11) . 1_545 ?
O18 C48 C45 119.05(18) . . ?
C45 C48 Sm1 174.61(15) . 1_545 ?
O5 C49 O11 124.2(2) . . ?
O5 C49 C50 119.22(18) . . ?
O11 C49 C50 116.54(18) . . ?
C51 C50 C49 119.60(18) . . ?
C51 C50 C55 119.7(2) . . ?
C55 C50 C49 120.72(19) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(2) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.3(2) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C56 119.9(2) . . ?
C54 C53 C52 118.6(2) . . ?
C54 C53 C56 121.49(19) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.1(2) . . ?
C55 C54 H54 119.4 . . ?
C50 C55 H55 120.2 . . ?
C54 C55 C50 119.6(2) . . ?
C54 C55 H55 120.2 . . ?
C53 C56 H56 116.3 . . ?
C57 C56 C53 127.5(2) . . ?
C57 C56 H56 116.3 . . ?
C56 C57 H57 115.5 . . ?
C56 C57 C58 128.9(2) . . ?
C58 C57 H57 115.5 . . ?
C59 C58 C57 124.2(2) . . ?
C63 C58 C57 118.1(2) . . ?
C63 C58 C59 117.6(2) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.9(2) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 120.7(2) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 C62 118.7(2) . . ?
C60 C61 C64 121.29(19) . . ?
C62 C61 C64 120.0(2) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.5(2) . . ?
C63 C62 H62 119.7 . . ?
C58 C63 H63 119.2 . . ?
C62 C63 C58 121.6(2) . . ?
C62 C63 H63 119.2 . . ?
O19 C64 Sm2 59.02(11) . 1_565 ?
O19 C64 O20 121.02(19) . . ?
O19 C64 C61 119.26(19) . . ?
O20 C64 Sm2 62.00(11) . 1_565 ?
O20 C64 C61 119.72(19) . . ?
C61 C64 Sm2 178.27(15) . 1_565 ?
O02S C65 N1 125.4(4) . . ?
O02S C65 H65 117.3 . . ?
O21 C65 N1 141.8(7) . . ?
O21 C65 H65A 109.1 . . ?
N1 C65 H65A 109.1 . . ?
N1 C65 H65 117.3 . . ?
N1 C66 H66A 109.5 . . ?
N1 C66 H66B 109.5 . . ?
N1 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N1 C67 H67A 109.5 . . ?
N1 C67 H67B 109.5 . . ?
N1 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N2 C68 H68A 109.5 . . ?
N2 C68 H68B 109.5 . . ?
N2 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N2 C69 H69A 109.5 . . ?
N2 C69 H69B 109.5 . . ?
N2 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O22 C70 N2 125.5(3) . . ?
O22 C70 H70 117.3 . . ?
N2 C70 H70 117.3 . . ?
O23 C71 N3 123.9(3) . . ?
O23 C71 H71 118.0 . . ?
N3 C71 H71 118.0 . . ?
N3 C72 H72A 109.5 . . ?
N3 C72 H72B 109.5 . . ?
N3 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N3 C73 H73A 109.5 . . ?
N3 C73 H73B 109.5 . . ?
N3 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O24 C74 N4 124.4(3) . . ?
O24 C74 H74 117.8 . . ?
N4 C74 H74 117.8 . . ?
N4 C75 H75A 109.5 . . ?
N4 C75 H75B 109.5 . . ?
N4 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N4 C76 H76A 109.5 . . ?
N4 C76 H76B 109.5 . . ?
N4 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N5 C77 H77A 109.5 . . ?
N5 C77 H77B 109.5 . . ?
N5 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N5 C78 H78A 109.5 . . ?
N5 C78 H78B 109.5 . . ?
N5 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O25 C79 N5 124.3(3) . . ?
O25 C79 H79 117.9 . . ?
N5 C79 H79 117.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7A O23 0.87 1.85 2.696(2) 162.3 . yes
O7 H7B O17 0.87 1.97 2.803(2) 158.5 1_565 yes
O8 H8A O24 0.87 1.89 2.742(3) 165.9 . yes
O8 H8B O18 0.87 1.89 2.760(2) 173.2 1_465 yes
O9 H9A O20 0.87 1.92 2.760(2) 160.3 1_545 yes
O10 H10A O19 0.87 1.95 2.813(2) 174.7 1_645 yes
O10 H10B O22 0.87 2.00 2.866(3) 175.2 . yes
O14 H14 O25 0.84 1.75 2.587(2) 172.7 . yes
O16 H16 O02S 0.84 1.75 2.570(3) 166.4 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C1 O2 -20.3(3) . . . . ?
Sm1 O1 C1 C2 157.57(14) . . . . ?
Sm1 O6 C33 O12 96.3(5) . . . . ?
Sm1 O6 C33 C34 -85.2(5) . . . . ?
Sm1 O11 C49 O5 -5.1(3) 1_455 . . . ?
Sm1 O11 C49 C50 175.02(13) 1_455 . . . ?
Sm1 O17 C48 O18 5.3(2) 1_545 . . . ?
Sm1 O17 C48 C45 -173.99(17) 1_545 . . . ?
Sm1 O18 C48 O17 -5.3(2) 1_545 . . . ?
Sm1 O18 C48 C45 173.93(16) 1_545 . . . ?
Sm2 O2 C1 O1 -83.7(7) . . . . ?
Sm2 O2 C1 C2 98.4(7) . . . . ?
Sm2 O3 C17 O4 4.7(3) . . . . ?
Sm2 O3 C17 C18 -172.94(13) . . . . ?
Sm2 O12 C33 O6 13.0(3) 1_655 . . . ?
Sm2 O12 C33 C34 -165.59(13) 1_655 . . . ?
Sm2 O19 C64 O20 0.3(2) 1_565 . . . ?
Sm2 O19 C64 C61 179.91(16) 1_565 . . . ?
Sm2 O20 C64 O19 -0.3(2) 1_565 . . . ?
Sm2 O20 C64 C61 -179.90(17) 1_565 . . . ?
O1 C1 C2 C3 24.0(3) . . . . ?
O1 C1 C2 C7 -155.8(2) . . . . ?
O2 C1 C2 C3 -158.0(2) . . . . ?
O2 C1 C2 C7 22.2(3) . . . . ?
O3 C17 C18 C19 -17.1(3) . . . . ?
O3 C17 C18 C23 159.94(19) . . . . ?
O4 C17 C18 C19 165.24(19) . . . . ?
O4 C17 C18 C23 -17.8(3) . . . . ?
O5 C49 C50 C51 -155.1(2) . . . . ?
O5 C49 C50 C55 25.1(3) . . . . ?
O6 C33 C34 C35 170.9(2) . . . . ?
O6 C33 C34 C39 -10.5(3) . . . . ?
O11 C49 C50 C51 24.8(3) . . . . ?
O11 C49 C50 C55 -155.0(2) . . . . ?
O12 C33 C34 C35 -10.4(3) . . . . ?
O12 C33 C34 C39 168.13(19) . . . . ?
C1 C2 C3 C4 -178.9(2) . . . . ?
C1 C2 C7 C6 177.26(19) . . . . ?
C2 C3 C4 C5 2.3(3) . . . . ?
C3 C2 C7 C6 -2.5(3) . . . . ?
C3 C4 C5 C6 -3.7(3) . . . . ?
C3 C4 C5 C8 178.9(2) . . . . ?
C4 C5 C6 C7 2.0(3) . . . . ?
C4 C5 C8 C9 -154.8(3) . . . . ?
C5 C6 C7 C2 1.1(3) . . . . ?
C5 C8 C9 C10 1.9(4) . . . . ?
C6 C5 C8 C9 27.9(4) . . . . ?
C7 C2 C3 C4 0.8(3) . . . . ?
C8 C5 C6 C7 179.3(2) . . . . ?
C8 C9 C10 C11 -132.2(3) . . . . ?
C8 C9 C10 C12 49.4(4) . . . . ?
C9 C10 C11 C13 176.8(2) . . . . ?
C9 C10 C12 C14 -177.9(2) . . . . ?
C10 C11 C13 C15 1.8(4) . . . . ?
C10 C12 C14 C15 0.3(4) . . . . ?
C11 C10 C12 C14 3.8(4) . . . . ?
C11 C13 C15 C14 2.4(4) . . . . ?
C11 C13 C15 C16 -174.2(2) . . . . ?
C12 C10 C11 C13 -4.8(4) . . . . ?
C12 C14 C15 C13 -3.4(4) . . . . ?
C12 C14 C15 C16 173.2(2) . . . . ?
C13 C15 C16 O13 -166.6(3) . . . . ?
C13 C15 C16 O14 15.8(3) . . . . ?
C14 C15 C16 O13 16.8(4) . . . . ?
C14 C15 C16 O14 -160.8(2) . . . . ?
C17 C18 C19 C20 176.80(19) . . . . ?
C17 C18 C23 C22 -174.46(19) . . . . ?
C18 C19 C20 C21 -3.0(3) . . . . ?
C19 C18 C23 C22 2.6(3) . . . . ?
C19 C20 C21 C22 3.7(3) . . . . ?
C19 C20 C21 C24 -177.7(2) . . . . ?
C20 C21 C22 C23 -1.4(3) . . . . ?
C20 C21 C24 C25 134.2(3) . . . . ?
C21 C22 C23 C18 -1.8(3) . . . . ?
C21 C24 C25 C26 -3.8(4) . . . . ?
C22 C21 C24 C25 -47.3(4) . . . . ?
C23 C18 C19 C20 -0.2(3) . . . . ?
C24 C21 C22 C23 -179.9(2) . . . . ?
C24 C25 C26 C27 132.6(3) . . . . ?
C24 C25 C26 C31 -47.5(4) . . . . ?
C25 C26 C27 C28 -175.9(2) . . . . ?
C25 C26 C31 C30 177.2(2) . . . . ?
C26 C27 C28 C29 -2.0(4) . . . . ?
C27 C26 C31 C30 -2.9(4) . . . . ?
C27 C28 C29 C30 -1.6(4) . . . . ?
C27 C28 C29 C32 175.3(2) . . . . ?
C28 C29 C30 C31 2.9(4) . . . . ?
C28 C29 C32 O15 171.0(3) . . . . ?
C28 C29 C32 O16 -9.8(4) . . . . ?
C29 C30 C31 C26 -0.6(4) . . . . ?
C30 C29 C32 O15 -12.1(5) . . . . ?
C30 C29 C32 O16 167.1(2) . . . . ?
C31 C26 C27 C28 4.2(4) . . . . ?
C32 C29 C30 C31 -174.1(3) . . . . ?
C33 C34 C35 C36 178.44(19) . . . . ?
C33 C34 C39 C38 -176.61(19) . . . . ?
C34 C35 C36 C37 -2.0(3) . . . . ?
C35 C34 C39 C38 2.0(3) . . . . ?
C35 C36 C37 C38 2.3(3) . . . . ?
C35 C36 C37 C40 178.7(2) . . . . ?
C36 C37 C38 C39 -0.5(3) . . . . ?
C36 C37 C40 C41 131.7(3) . . . . ?
C37 C38 C39 C34 -1.6(3) . . . . ?
C37 C40 C41 C42 -7.2(4) . . . . ?
C38 C37 C40 C41 -52.0(3) . . . . ?
C39 C34 C35 C36 -0.1(3) . . . . ?
C40 C37 C38 C39 -176.8(2) . . . . ?
C40 C41 C42 C43 154.1(2) . . . . ?
C40 C41 C42 C47 -29.2(4) . . . . ?
C41 C42 C43 C44 177.5(2) . . . . ?
C41 C42 C47 C46 -177.5(2) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C43 C42 C47 C46 -0.7(3) . . . . ?
C43 C44 C45 C46 -0.7(3) . . . . ?
C43 C44 C45 C48 -179.2(2) . . . . ?
C44 C45 C46 C47 0.6(3) . . . . ?
C44 C45 C48 O17 1.3(3) . . . . ?
C44 C45 C48 O18 -178.0(2) . . . . ?
C45 C46 C47 C42 0.1(4) . . . . ?
C46 C45 C48 O17 -177.2(2) . . . . ?
C46 C45 C48 O18 3.5(3) . . . . ?
C47 C42 C43 C44 0.6(3) . . . . ?
C48 C45 C46 C47 179.1(2) . . . . ?
C49 C50 C51 C52 179.3(2) . . . . ?
C49 C50 C55 C54 178.20(19) . . . . ?
C50 C51 C52 C53 3.2(3) . . . . ?
C51 C50 C55 C54 -1.5(3) . . . . ?
C51 C52 C53 C54 -2.9(3) . . . . ?
C51 C52 C53 C56 178.3(2) . . . . ?
C52 C53 C54 C55 0.4(3) . . . . ?
C52 C53 C56 C57 -133.5(3) . . . . ?
C53 C54 C55 C50 1.8(3) . . . . ?
C53 C56 C57 C58 5.2(4) . . . . ?
C54 C53 C56 C57 47.7(3) . . . . ?
C55 C50 C51 C52 -0.9(3) . . . . ?
C56 C53 C54 C55 179.2(2) . . . . ?
C56 C57 C58 C59 31.5(4) . . . . ?
C56 C57 C58 C63 -151.9(2) . . . . ?
C57 C58 C59 C60 177.2(2) . . . . ?
C57 C58 C63 C62 -177.2(2) . . . . ?
C58 C59 C60 C61 -0.9(4) . . . . ?
C59 C58 C63 C62 -0.3(4) . . . . ?
C59 C60 C61 C62 0.9(3) . . . . ?
C59 C60 C61 C64 -177.3(2) . . . . ?
C60 C61 C62 C63 -0.6(3) . . . . ?
C60 C61 C64 O19 -0.7(3) . . . . ?
C60 C61 C64 O20 178.9(2) . . . . ?
C61 C62 C63 C58 0.3(4) . . . . ?
C62 C61 C64 O19 -178.9(2) . . . . ?
C62 C61 C64 O20 0.7(3) . . . . ?
C63 C58 C59 C60 0.6(3) . . . . ?
C64 C61 C62 C63 177.6(2) . . . . ?
C66 N1 C65 O02S 179.8(3) . . . . ?
C66 N1 C65 O21 6.5(11) . . . . ?
C67 N1 C65 O02S 3.0(5) . . . . ?
C67 N1 C65 O21 -170.3(10) . . . . ?
C68 N2 C70 O22 -2.0(4) . . . . ?
C69 N2 C70 O22 175.3(3) . . . . ?
C72 N3 C71 O23 -176.2(3) . . . . ?
C73 N3 C71 O23 2.3(4) . . . . ?
C75 N4 C74 O24 3.1(4) . . . . ?
C76 N4 C74 O24 172.1(3) . . . . ?
C77 N5 C79 O25 3.4(4) . . . . ?
C78 N5 C79 O25 -173.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.176
_oxdiff_exptl_absorpt_empirical_full_min 0.873
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eu_2d_stil_1
_database_code_depnum_ccdc_archive 'CCDC 2088044'
loop_
_audit_author_name
_audit_author_address
'Lucy Rose Hunter'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2023-01-06 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-01-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H50 Eu2 O20, 5(C3 H7 N O)'
_chemical_formula_sum            'C79 H85 Eu2 N5 O25'
_chemical_formula_weight         1808.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Eu Eu -0.1578 3.6682 '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'

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

_cell_length_a                   9.64310(10)
_cell_length_b                   11.66930(10)
_cell_length_c                   34.9873(4)
_cell_angle_alpha                91.2120(10)
_cell_angle_beta                 93.9490(10)
_cell_angle_gamma                93.5860(10)
_cell_volume                     3918.74(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28811
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      30.2700
_cell_measurement_theta_min      2.1160
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.705
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (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   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0111
0 0 -1 0.0111
0 -1 2 0.0377
-1 0 2 0.0951
1 0 -2 0.0951
0 2 -1 0.0360
0 -1 0 0.0456
-1 2 -1 0.0704

_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.022
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0005 -0.0009 1.0006 0.0134 0.0153 -0.0011
0.0005 0.0009 -1.0006 -0.0134 -0.0153 0.0011
-0.0007 -1.0022 1.9926 0.0543 0.0010 -0.0478
-1.0022 -0.0024 1.9895 0.0688 -0.0101 0.0431
1.0022 0.0024 -1.9895 -0.0688 0.0101 -0.0431
0.0000 2.0016 -0.9835 -0.0686 0.0438 0.0923
0.0002 -1.0003 -0.0085 0.0276 -0.0295 -0.0456
-1.0012 2.0011 -0.9951 -0.0265 0.0032 0.1377

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            49714
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.468
_diffrn_reflns_theta_min         2.078
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  39.00   0.50   20.00    --   -5.49  57.00 -30.00  116
  2  ω    -57.00   3.00   0.50   20.00    --   -5.49 -57.00-120.00  120
  3  ω    -17.00  62.00   0.50   20.00    --   -5.49  38.00-150.00  158
  4  ω    -16.00  63.00   0.50   20.00    --   -5.49  38.00  90.00  158
  5  ω     -1.00  35.00   0.50   20.00    --    6.19  57.00  90.00   72
  6  ω     -4.00  37.00   0.50   20.00    --    6.19  57.00-150.00   82
  7  ω      2.00  27.00   0.50   20.00    --    6.19 -77.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0421617000
_diffrn_orient_matrix_UB_12      -0.0277070000
_diffrn_orient_matrix_UB_13      0.0133216000
_diffrn_orient_matrix_UB_21      0.0403602000
_diffrn_orient_matrix_UB_22      0.0293976000
_diffrn_orient_matrix_UB_23      0.0153161000
_diffrn_orient_matrix_UB_31      -0.0452994000
_diffrn_orient_matrix_UB_32      0.0456034000
_diffrn_orient_matrix_UB_33      -0.0010852000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14664
_reflns_number_total             18912
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         18912
_refine_ls_number_restraints     808
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+0.6482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0717
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O22-C68 \\sim O26-C68
 with sigma of 0.02
 Eu2-H8A \\sim Eu2-H8B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O26)=Sof(H68A)=1-FVAR(1)
 Sof(O22)=Sof(H68)=FVAR(1)
5.a Free rotating group:
 O8(H8A,H8B)
5.b Rotating group:
 O7(H7A,H7B), O9(H9A,H9B), O10(H10A,H10B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C19(H19A), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
 C27(H27), C28(H28), C30(H30), C31(H31), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C51(H51),
 C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C62(H62),
  C63(H63), C65(H65), C68(H68A), C68(H68), C72(H72), C75(H75), C78(H78)
5.d Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C77(H77A,
 H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C)
5.e Idealised tetrahedral OH refined as rotating group:
 O16(H16), O19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.52402(2) 0.51485(2) 0.24565(2) 0.01517(4) Uani 1 1 d . . . . .
Eu2 Eu 1.02495(2) 0.47924(2) 0.26186(2) 0.01518(4) Uani 1 1 d D . . . .
O1 O 0.65709(19) 0.68067(15) 0.26954(5) 0.0214(4) Uani 1 1 d . . . . .
O2 O 0.86906(19) 0.61807(15) 0.27552(6) 0.0225(4) Uani 1 1 d . . . . .
O3 O 1.18382(19) 0.40043(16) 0.22351(5) 0.0222(4) Uani 1 1 d . . . . .
O4 O 0.8863(2) 0.30836(15) 0.24310(5) 0.0223(4) Uani 1 1 d . . . . .
O5 O 0.6833(2) 0.38283(15) 0.22940(6) 0.0251(4) Uani 1 1 d . . . . .
O6 O 0.36812(19) 0.57741(15) 0.28944(5) 0.0213(4) Uani 1 1 d . . . . .
O7 O 1.16330(19) 0.34161(16) 0.29984(6) 0.0232(4) Uani 1 1 d . . . . .
H7A H 1.247408 0.343046 0.292314 0.035 Uiso 1 1 d R U . . .
H7B H 1.174041 0.365719 0.323654 0.035 Uiso 1 1 d R U . . .
O8 O 0.9099(2) 0.41900(17) 0.32079(5) 0.0247(4) Uani 1 1 d G . . . .
H8A H 0.822740 0.431852 0.322660 0.037 Uiso 1 1 d DG U . . .
H8B H 0.950084 0.439149 0.343158 0.037 Uiso 1 1 d DG U . . .
O9 O 0.39705(19) 0.66968(15) 0.21509(5) 0.0216(4) Uani 1 1 d . . . . .
H9A H 0.422347 0.735478 0.226983 0.032 Uiso 1 1 d R U . . .
H9B H 0.307787 0.659457 0.218472 0.032 Uiso 1 1 d R U . . .
O10 O 0.6489(2) 0.58654(17) 0.19140(5) 0.0246(4) Uani 1 1 d . . . . .
H10A H 0.604390 0.561533 0.170006 0.037 Uiso 1 1 d R U . . .
H10B H 0.729330 0.556371 0.191326 0.037 Uiso 1 1 d R U . . .
O11 O 0.15722(19) 0.59105(16) 0.31023(5) 0.0215(4) Uani 1 1 d . . . . .
O12 O 1.38065(19) 0.42161(16) 0.19426(5) 0.0228(4) Uani 1 1 d . . . . .
O13 O 0.44105(19) 1.34046(15) 0.28045(5) 0.0203(4) Uani 1 1 d . . . . .
O14 O 0.62686(19) 1.43517(15) 0.30884(5) 0.0205(4) Uani 1 1 d . . . . .
O15 O 0.9654(4) 0.6991(3) 0.50368(10) 0.0839(11) Uani 1 1 d . . . A 1
O16 O 1.1898(4) 0.7547(2) 0.51066(7) 0.0613(8) Uani 1 1 d . . . . .
H16 H 1.196545 0.688683 0.519425 0.092 Uiso 1 1 calc R U . . .
O17 O 1.11585(18) -0.35440(15) 0.22472(5) 0.0192(4) Uani 1 1 d . . . . .
O18 O 0.93200(19) -0.45350(15) 0.19714(5) 0.0193(4) Uani 1 1 d . . . . .
O19 O 0.2439(3) 0.22465(19) -0.00793(7) 0.0406(6) Uani 1 1 d . . . . .
H19 H 0.223863 0.289299 -0.015987 0.061 Uiso 1 1 calc R U . . .
O20 O 0.4627(3) 0.2922(2) -0.01426(7) 0.0507(7) Uani 1 1 d . . . . .
O21 O 0.4162(2) 0.87462(18) 0.25500(8) 0.0459(6) Uani 1 1 d . . . . .
O22 O 1.2442(5) 0.5709(3) 0.54569(10) 0.0682(16) Uani 0.767(7) 1 d D . P B 1
O23 O 1.1785(4) 0.4127(2) 0.37892(7) 0.0656(9) Uani 1 1 d . . . . .
O24 O 0.1621(3) 0.42104(19) -0.02982(6) 0.0396(6) Uani 1 1 d . . . . .
O25 O 0.5308(2) 0.5522(2) 0.11968(6) 0.0429(6) Uani 1 1 d . . . . .
O26 O 1.0780(12) 0.5489(10) 0.5589(4) 0.065(4) Uani 0.233(7) 1 d D . P B 2
N1 N 0.2609(3) 1.01128(19) 0.24907(7) 0.0257(5) Uani 1 1 d . . . . .
N2 N 1.2861(3) 0.4034(2) 0.43859(8) 0.0431(7) Uani 1 1 d . . . . .
N3 N 1.2522(3) 0.4401(2) 0.59029(8) 0.0427(7) Uani 1 1 d . . . . .
N4 N 0.1724(3) 0.5762(2) -0.06727(8) 0.0359(6) Uani 1 1 d . . . . .
N5 N 0.3254(3) 0.5616(2) 0.08538(8) 0.0330(6) Uani 1 1 d . . . . .
C1 C 0.7843(3) 0.6943(2) 0.27915(7) 0.0152(5) Uani 1 1 d . . . . .
C2 C 0.8353(3) 0.8075(2) 0.29775(7) 0.0156(5) Uani 1 1 d . . . . .
C3 C 0.7526(3) 0.9016(2) 0.29416(8) 0.0186(5) Uani 1 1 d . . . . .
H3 H 0.666870 0.894880 0.278942 0.022 Uiso 1 1 calc R U . . .
C4 C 0.7964(3) 1.0049(2) 0.31295(8) 0.0209(6) Uani 1 1 d . . . . .
H4 H 0.741733 1.069391 0.309589 0.025 Uiso 1 1 calc R U . . .
C5 C 0.9187(3) 1.0160(2) 0.33657(8) 0.0209(6) Uani 1 1 d . . . . .
C6 C 1.0017(3) 0.9220(2) 0.33949(8) 0.0224(6) Uani 1 1 d . . . . .
H6 H 1.086724 0.928432 0.355040 0.027 Uiso 1 1 calc R U . . .
C7 C 0.9611(3) 0.8195(2) 0.31991(8) 0.0190(6) Uani 1 1 d . . . . .
H7 H 1.019639 0.756947 0.321631 0.023 Uiso 1 1 calc R U . . .
C8 C 0.9591(3) 1.1268(2) 0.35707(9) 0.0277(7) Uani 1 1 d . . . . .
H8 H 0.952869 1.194551 0.342632 0.033 Uiso 1 1 calc R U . . .
C9 C 1.0037(3) 1.1400(2) 0.39407(9) 0.0303(7) Uani 1 1 d . . . . .
H9 H 1.030408 1.216046 0.403099 0.036 Uiso 1 1 calc R U . . .
C10 C 1.0154(3) 1.0484(2) 0.42218(8) 0.0262(6) Uani 1 1 d . . . . .
C11 C 1.1361(3) 1.0420(2) 0.44584(8) 0.0289(7) Uani 1 1 d . . . . .
H11 H 1.209589 1.099855 0.444965 0.035 Uiso 1 1 calc R U . . .
C12 C 1.1502(4) 0.9523(3) 0.47066(9) 0.0325(7) Uani 1 1 d . . . . .
H12 H 1.234186 0.948265 0.486315 0.039 Uiso 1 1 calc R U . . .
C13 C 1.0439(4) 0.8683(3) 0.47299(9) 0.0366(8) Uani 1 1 d . . . . .
C14 C 0.9198(4) 0.8772(3) 0.45100(9) 0.0405(8) Uani 1 1 d . . . . .
H14 H 0.844521 0.821700 0.453162 0.049 Uiso 1 1 calc R U . . .
C15 C 0.9053(3) 0.9661(3) 0.42606(9) 0.0338(7) Uani 1 1 d . . . . .
H15 H 0.819622 0.971768 0.411300 0.041 Uiso 1 1 calc R U . . .
C16 C 1.0608(6) 0.7662(3) 0.49728(11) 0.0589(11) Uani 1 1 d . . . . .
C17 C 0.7639(3) 0.3024(2) 0.22775(7) 0.0182(5) Uani 1 1 d . . . . .
C18 C 0.7137(3) 0.1958(2) 0.20537(7) 0.0159(5) Uani 1 1 d . . . . .
C19 C 0.7745(3) 0.0924(2) 0.21287(8) 0.0205(6) Uani 1 1 d . . . . .
H19A H 0.846535 0.089795 0.232698 0.025 Uiso 1 1 calc R U . . .
C20 C 0.7307(3) -0.0059(2) 0.19173(8) 0.0225(6) Uani 1 1 d . . . . .
H20 H 0.771282 -0.075998 0.197724 0.027 Uiso 1 1 calc R U . . .
C21 C 0.6273(3) -0.0041(2) 0.16150(8) 0.0206(6) Uani 1 1 d . . . . .
C22 C 0.5645(3) 0.0995(2) 0.15507(8) 0.0204(6) Uani 1 1 d . . . . .
H22 H 0.491521 0.102307 0.135506 0.024 Uiso 1 1 calc R U . . .
C23 C 0.6065(3) 0.1974(2) 0.17656(8) 0.0197(6) Uani 1 1 d . . . . .
H23 H 0.562033 0.266520 0.171722 0.024 Uiso 1 1 calc R U . . .
C24 C 0.5869(3) -0.1124(2) 0.13979(8) 0.0263(6) Uani 1 1 d . . . . .
H24 H 0.602153 -0.180630 0.153370 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5322(3) -0.1282(2) 0.10399(9) 0.0284(7) Uani 1 1 d . . . . .
H25 H 0.511746 -0.205873 0.095759 0.034 Uiso 1 1 calc R U . . .
C26 C 0.4990(3) -0.0407(2) 0.07516(8) 0.0242(6) Uani 1 1 d . . . . .
C27 C 0.3681(3) -0.0488(2) 0.05501(8) 0.0268(6) Uani 1 1 d . . . . .
H27 H 0.304530 -0.112198 0.059073 0.032 Uiso 1 1 calc R U . . .
C28 C 0.3298(3) 0.0338(2) 0.02931(8) 0.0272(6) Uani 1 1 d . . . . .
H28 H 0.239708 0.027887 0.016319 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4230(3) 0.1254(2) 0.02248(8) 0.0267(6) Uani 1 1 d . . . . .
C30 C 0.5561(3) 0.1307(3) 0.04070(8) 0.0301(7) Uani 1 1 d . . . . .
H30 H 0.621712 0.191270 0.035288 0.036 Uiso 1 1 calc R U . . .
C31 C 0.5936(3) 0.0483(3) 0.06669(9) 0.0294(7) Uani 1 1 d . . . . .
H31 H 0.685018 0.052656 0.078852 0.035 Uiso 1 1 calc R U . . .
C32 C 0.3814(4) 0.2222(3) -0.00218(9) 0.0334(7) Uani 1 1 d . . . . .
C33 C 0.2867(3) 0.6157(2) 0.31206(7) 0.0161(5) Uani 1 1 d . . . . .
C34 C 0.3441(3) 0.6966(2) 0.34421(7) 0.0155(5) Uani 1 1 d . . . . .
C35 C 0.2722(3) 0.7048(2) 0.37697(8) 0.0209(6) Uani 1 1 d . . . . .
H35 H 0.187332 0.659974 0.378812 0.025 Uiso 1 1 calc R U . . .
C36 C 0.3236(3) 0.7781(2) 0.40719(8) 0.0209(6) Uani 1 1 d . . . . .
H36 H 0.276341 0.780551 0.430112 0.025 Uiso 1 1 calc R U . . .
C37 C 0.4448(3) 0.8481(2) 0.40382(7) 0.0183(5) Uani 1 1 d . . . . .
C38 C 0.5155(3) 0.8397(2) 0.37061(8) 0.0200(6) Uani 1 1 d . . . . .
H38 H 0.598141 0.886879 0.368146 0.024 Uiso 1 1 calc R U . . .
C39 C 0.4671(3) 0.7633(2) 0.34108(7) 0.0189(5) Uani 1 1 d . . . . .
H39 H 0.517626 0.756548 0.318860 0.023 Uiso 1 1 calc R U . . .
C40 C 0.4971(3) 0.9287(2) 0.43593(8) 0.0224(6) Uani 1 1 d . . . . .
H40 H 0.500088 0.898105 0.460896 0.027 Uiso 1 1 calc R U . . .
C41 C 0.5399(3) 1.0387(2) 0.43358(8) 0.0211(6) Uani 1 1 d . . . . .
H41 H 0.577709 1.074842 0.456903 0.025 Uiso 1 1 calc R U . . .
C42 C 0.5370(3) 1.1126(2) 0.39974(8) 0.0200(6) Uani 1 1 d . . . . .
C43 C 0.4355(3) 1.0998(2) 0.36900(8) 0.0231(6) Uani 1 1 d . . . . .
H43 H 0.365774 1.038452 0.368692 0.028 Uiso 1 1 calc R U . . .
C44 C 0.4359(3) 1.1757(2) 0.33905(8) 0.0212(6) Uani 1 1 d . . . . .
H44 H 0.366785 1.165570 0.318367 0.025 Uiso 1 1 calc R U . . .
C45 C 0.5365(3) 1.2667(2) 0.33892(8) 0.0185(5) Uani 1 1 d . . . . .
C46 C 0.6372(3) 1.2793(2) 0.36947(8) 0.0237(6) Uani 1 1 d . . . . .
H46 H 0.706810 1.340715 0.369884 0.028 Uiso 1 1 calc R U . . .
C47 C 0.6369(3) 1.2032(2) 0.39918(8) 0.0240(6) Uani 1 1 d . . . . .
H47 H 0.706655 1.213176 0.419711 0.029 Uiso 1 1 calc R U . . .
C48 C 0.5351(3) 1.3527(2) 0.30759(8) 0.0178(5) Uani 1 1 d . . . . .
C49 C 1.2567(3) 0.3809(2) 0.19615(7) 0.0154(5) Uani 1 1 d . . . . .
C50 C 1.1963(3) 0.3014(2) 0.16415(7) 0.0154(5) Uani 1 1 d . . . . .
C51 C 1.2661(3) 0.2896(2) 0.13074(7) 0.0191(5) Uani 1 1 d . . . . .
H51 H 1.351107 0.333273 0.127952 0.023 Uiso 1 1 calc R U . . .
C52 C 1.2112(3) 0.2145(2) 0.10179(8) 0.0209(6) Uani 1 1 d . . . . .
H52 H 1.257807 0.208614 0.078843 0.025 Uiso 1 1 calc R U . . .
C53 C 1.0882(3) 0.1470(2) 0.10565(7) 0.0189(6) Uani 1 1 d . . . . .
C54 C 1.0189(3) 0.1598(2) 0.13890(8) 0.0202(6) Uani 1 1 d . . . . .
H54 H 0.935008 0.114781 0.141949 0.024 Uiso 1 1 calc R U . . .
C55 C 1.0712(3) 0.2377(2) 0.16768(8) 0.0179(5) Uani 1 1 d . . . . .
H55 H 1.021236 0.247529 0.189869 0.021 Uiso 1 1 calc R U . . .
C56 C 1.0293(3) 0.0680(2) 0.07401(8) 0.0220(6) Uani 1 1 d . . . . .
H56 H 1.022198 0.100041 0.049275 0.026 Uiso 1 1 calc R U . . .
C57 C 0.9849(3) -0.0428(2) 0.07583(8) 0.0219(6) Uani 1 1 d . . . . .
H57 H 0.939837 -0.075723 0.052821 0.026 Uiso 1 1 calc R U . . .
C58 C 0.9957(3) -0.1210(2) 0.10823(8) 0.0194(6) Uani 1 1 d . . . . .
C59 C 0.8978(3) -0.2136(2) 0.10901(8) 0.0208(6) Uani 1 1 d . . . . .
H59 H 0.824310 -0.222256 0.089431 0.025 Uiso 1 1 calc R U . . .
C60 C 0.9052(3) -0.2934(2) 0.13780(8) 0.0206(6) Uani 1 1 d . . . . .
H60 H 0.837599 -0.356299 0.137638 0.025 Uiso 1 1 calc R U . . .
C61 C 1.0114(3) -0.2816(2) 0.16692(7) 0.0183(5) Uani 1 1 d . . . . .
C62 C 1.1103(3) -0.1893(2) 0.16619(8) 0.0211(6) Uani 1 1 d . . . . .
H62 H 1.183631 -0.180657 0.185822 0.025 Uiso 1 1 calc R U . . .
C63 C 1.1034(3) -0.1101(2) 0.13736(8) 0.0224(6) Uani 1 1 d . . . . .
H63 H 1.172036 -0.048050 0.137287 0.027 Uiso 1 1 calc R U . . .
C64 C 1.0198(3) -0.3686(2) 0.19791(7) 0.0164(5) Uani 1 1 d . . . . .
C65 C 1.2589(5) 0.3690(3) 0.40221(10) 0.0493(10) Uani 1 1 d . . . . .
H65 H 1.305767 0.305231 0.393511 0.059 Uiso 1 1 calc R U . . .
C66 C 1.3738(4) 0.3406(4) 0.46492(12) 0.0574(10) Uani 1 1 d . . . . .
H66A H 1.410649 0.276469 0.451127 0.086 Uiso 1 1 calc R U . . .
H66B H 1.318754 0.310754 0.485485 0.086 Uiso 1 1 calc R U . . .
H66C H 1.451164 0.391982 0.475938 0.086 Uiso 1 1 calc R U . . .
C67 C 1.2249(5) 0.5029(3) 0.45428(10) 0.0530(10) Uani 1 1 d . . . . .
H67A H 1.299083 0.559989 0.463611 0.079 Uiso 1 1 calc R U . . .
H67B H 1.169316 0.479657 0.475552 0.079 Uiso 1 1 calc R U . . .
H67C H 1.164992 0.536442 0.434285 0.079 Uiso 1 1 calc R U . . .
C68 C 1.1891(5) 0.5105(4) 0.56713(13) 0.0601(11) Uani 1 1 d D . . . .
H68A H 1.255196 0.543097 0.550904 0.072 Uiso 0.233(7) 1 calc R U P B 2
H68 H 1.090938 0.512545 0.567811 0.072 Uiso 0.767(7) 1 calc R U P B 1
C70 C 1.1817(5) 0.3671(3) 0.61632(13) 0.0617(12) Uani 1 1 d . . . . .
H70A H 1.216156 0.387942 0.642707 0.093 Uiso 1 1 calc R U . . .
H70B H 1.199471 0.286826 0.610789 0.093 Uiso 1 1 calc R U . . .
H70C H 1.081312 0.376572 0.613213 0.093 Uiso 1 1 calc R U . . .
C71 C 1.4023(5) 0.4384(4) 0.59227(16) 0.0789(16) Uani 1 1 d . . . . .
H71A H 1.428495 0.365550 0.581296 0.118 Uiso 1 1 calc R U . . .
H71B H 1.438902 0.446154 0.619095 0.118 Uiso 1 1 calc R U . . .
H71C H 1.441100 0.502262 0.577781 0.118 Uiso 1 1 calc R U . . .
C72 C 0.2098(3) 0.4740(3) -0.05657(9) 0.0320(7) Uani 1 1 d . . . . .
H72 H 0.277900 0.438986 -0.070442 0.038 Uiso 1 1 calc R U . . .
C73 C 0.0741(4) 0.6372(3) -0.04574(13) 0.0576(11) Uani 1 1 d . . . . .
H73A H -0.008659 0.650398 -0.062548 0.086 Uiso 1 1 calc R U . . .
H73B H 0.118208 0.711168 -0.036144 0.086 Uiso 1 1 calc R U . . .
H73C H 0.046727 0.591069 -0.024097 0.086 Uiso 1 1 calc R U . . .
C74 C 0.2227(4) 0.6287(3) -0.10188(11) 0.0504(10) Uani 1 1 d . . . . .
H74A H 0.295098 0.583164 -0.111705 0.076 Uiso 1 1 calc R U . . .
H74B H 0.261428 0.707056 -0.095638 0.076 Uiso 1 1 calc R U . . .
H74C H 0.145098 0.631031 -0.121414 0.076 Uiso 1 1 calc R U . . .
C75 C 0.3000(4) 0.9102(3) 0.25925(10) 0.0362(8) Uani 1 1 d . . . . .
H75 H 0.234154 0.860422 0.270780 0.043 Uiso 1 1 calc R U . . .
C76 C 0.3542(4) 1.0885(3) 0.22955(11) 0.0407(8) Uani 1 1 d . . . . .
H76A H 0.449165 1.063041 0.232805 0.061 Uiso 1 1 calc R U . . .
H76B H 0.352262 1.166400 0.240442 0.061 Uiso 1 1 calc R U . . .
H76C H 0.324406 1.088304 0.202201 0.061 Uiso 1 1 calc R U . . .
C77 C 0.1174(4) 1.0422(3) 0.25023(11) 0.0475(10) Uani 1 1 d . . . . .
H77A H 0.115398 1.116721 0.263581 0.071 Uiso 1 1 calc R U . . .
H77B H 0.064411 0.983591 0.263862 0.071 Uiso 1 1 calc R U . . .
H77C H 0.075691 1.047221 0.224018 0.071 Uiso 1 1 calc R U . . .
C78 C 0.4115(3) 0.5836(3) 0.11593(9) 0.0312(7) Uani 1 1 d . . . . .
H78 H 0.378999 0.626648 0.136472 0.037 Uiso 1 1 calc R U . . .
C79 C 0.1898(5) 0.6074(4) 0.08246(15) 0.0827(17) Uani 1 1 d . . . . .
H79A H 0.117847 0.544385 0.083047 0.124 Uiso 1 1 calc R U . . .
H79B H 0.177383 0.647845 0.058327 0.124 Uiso 1 1 calc R U . . .
H79C H 0.181839 0.660981 0.104025 0.124 Uiso 1 1 calc R U . . .
C80 C 0.3639(4) 0.4916(3) 0.05345(9) 0.0410(8) Uani 1 1 d . . . . .
H80A H 0.395161 0.541510 0.033137 0.062 Uiso 1 1 calc R U . . .
H80B H 0.283090 0.442069 0.043507 0.062 Uiso 1 1 calc R U . . .
H80C H 0.439488 0.443938 0.062171 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.3585(18) . ?
Eu1 O5 2.3312(18) . ?
Eu1 O6 2.3552(18) . ?
Eu1 O9 2.4668(17) . ?
Eu1 O10 2.4513(18) . ?
Eu1 O12 2.3906(18) 1_455 ?
Eu1 O13 2.5098(18) 1_545 ?
Eu1 O14 2.5759(18) 1_545 ?
Eu2 O2 2.3418(17) . ?
Eu2 O3 2.3237(18) . ?
Eu2 O4 2.3844(18) . ?
Eu2 O7 2.4979(17) . ?
Eu2 O8 2.5007(19) . ?
Eu2 O11 2.3653(18) 1_655 ?
Eu2 O17 2.5052(17) 1_565 ?
Eu2 O18 2.5357(17) 1_565 ?
O1 C1 1.249(3) . ?
O2 C1 1.256(3) . ?
O3 C49 1.252(3) . ?
O4 C17 1.260(3) . ?
O5 C17 1.258(3) . ?
O6 C33 1.248(3) . ?
O7 H7A 0.8692 . ?
O7 H7B 0.8709 . ?
O8 H8A 0.8700 . ?
O8 H8B 0.8699 . ?
O9 H9A 0.8782 . ?
O9 H9B 0.8780 . ?
O10 H10A 0.8719 . ?
O10 H10B 0.8719 . ?
O11 C33 1.261(3) . ?
O12 C49 1.264(3) . ?
O13 C48 1.266(3) . ?
O14 C48 1.264(3) . ?
O15 C16 1.206(6) . ?
O16 H16 0.8400 . ?
O16 C16 1.315(6) . ?
O17 C64 1.273(3) . ?
O18 C64 1.261(3) . ?
O19 H19 0.8400 . ?
O19 C32 1.329(4) . ?
O20 C32 1.200(4) . ?
O21 C75 1.236(4) . ?
O22 C68 1.171(6) . ?
O23 C65 1.227(5) . ?
O24 C72 1.232(4) . ?
O25 C78 1.228(4) . ?
O26 C68 1.207(11) . ?
N1 C75 1.310(4) . ?
N1 C76 1.448(4) . ?
N1 C77 1.455(4) . ?
N2 C65 1.330(4) . ?
N2 C66 1.449(5) . ?
N2 C67 1.450(5) . ?
N3 C68 1.313(5) . ?
N3 C70 1.437(5) . ?
N3 C71 1.445(5) . ?
N4 C72 1.322(4) . ?
N4 C73 1.460(4) . ?
N4 C74 1.467(4) . ?
N5 C78 1.318(4) . ?
N5 C79 1.442(5) . ?
N5 C80 1.452(4) . ?
C1 C2 1.500(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.392(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C5 C6 1.400(4) . ?
C5 C8 1.482(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.338(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.472(4) . ?
C10 C11 1.388(4) . ?
C10 C15 1.402(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(5) . ?
C13 C14 1.388(5) . ?
C13 C16 1.489(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(5) . ?
C15 H15 0.9500 . ?
C17 C18 1.492(4) . ?
C18 C19 1.395(3) . ?
C18 C23 1.395(4) . ?
C19 H19A 0.9500 . ?
C19 C20 1.379(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.404(4) . ?
C21 C22 1.401(4) . ?
C21 C24 1.477(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.330(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.484(4) . ?
C26 C27 1.399(4) . ?
C26 C31 1.390(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(4) . ?
C29 C30 1.390(4) . ?
C29 C32 1.494(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(4) . ?
C31 H31 0.9500 . ?
C33 C34 1.506(4) . ?
C34 C35 1.384(4) . ?
C34 C39 1.389(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.397(4) . ?
C37 C38 1.392(4) . ?
C37 C40 1.490(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.329(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.480(4) . ?
C42 C43 1.402(4) . ?
C42 C47 1.386(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(4) . ?
C45 C46 1.393(4) . ?
C45 C48 1.501(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(4) . ?
C47 H47 0.9500 . ?
C49 C50 1.501(3) . ?
C50 C51 1.396(4) . ?
C50 C55 1.392(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.380(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.399(4) . ?
C53 C54 1.391(4) . ?
C53 C56 1.484(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.340(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.472(4) . ?
C58 C59 1.392(4) . ?
C58 C63 1.402(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.393(4) . ?
C61 C62 1.396(4) . ?
C61 C64 1.502(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(4) . ?
C63 H63 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9500 . ?
C68 H68 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 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 O9 77.98(6) . . ?
O1 Eu1 O10 74.70(7) . . ?
O1 Eu1 O12 148.28(6) . 1_455 ?
O1 Eu1 O13 129.46(6) . 1_545 ?
O1 Eu1 O14 81.01(6) . 1_545 ?
O5 Eu1 O1 106.22(7) . . ?
O5 Eu1 O6 148.51(6) . . ?
O5 Eu1 O9 138.32(7) . . ?
O5 Eu1 O10 70.88(7) . . ?
O5 Eu1 O12 83.70(7) . 1_455 ?
O5 Eu1 O13 78.29(6) . 1_545 ?
O5 Eu1 O14 73.07(6) . 1_545 ?
O6 Eu1 O1 82.11(6) . . ?
O6 Eu1 O9 72.74(6) . . ?
O6 Eu1 O10 139.73(6) . . ?
O6 Eu1 O12 105.31(7) . 1_455 ?
O6 Eu1 O13 73.43(6) . 1_545 ?
O6 Eu1 O14 78.55(6) . 1_545 ?
O9 Eu1 O13 131.63(6) . 1_545 ?
O9 Eu1 O14 146.31(6) . 1_545 ?
O10 Eu1 O9 70.53(6) . . ?
O10 Eu1 O13 145.84(6) . 1_545 ?
O10 Eu1 O14 128.06(6) . 1_545 ?
O12 Eu1 O9 75.13(6) 1_455 . ?
O12 Eu1 O10 80.68(6) 1_455 . ?
O12 Eu1 O13 81.68(6) 1_455 1_545 ?
O12 Eu1 O14 130.49(6) 1_455 1_545 ?
O13 Eu1 O14 51.46(6) 1_545 1_545 ?
O2 Eu2 O4 106.30(7) . . ?
O2 Eu2 O7 135.81(7) . . ?
O2 Eu2 O8 72.65(6) . . ?
O2 Eu2 O11 78.96(6) . 1_655 ?
O2 Eu2 O17 78.58(6) . 1_565 ?
O2 Eu2 O18 74.71(6) . 1_565 ?
O3 Eu2 O2 152.12(7) . . ?
O3 Eu2 O4 83.20(7) . . ?
O3 Eu2 O7 70.56(6) . . ?
O3 Eu2 O8 135.08(6) . . ?
O3 Eu2 O11 106.48(6) . 1_655 ?
O3 Eu2 O17 75.96(6) . 1_565 ?
O3 Eu2 O18 80.72(6) . 1_565 ?
O4 Eu2 O7 82.33(6) . . ?
O4 Eu2 O8 74.92(7) . . ?
O4 Eu2 O17 132.39(6) . 1_565 ?
O4 Eu2 O18 82.97(6) . 1_565 ?
O7 Eu2 O8 68.01(6) . . ?
O7 Eu2 O17 127.49(6) . 1_565 ?
O7 Eu2 O18 149.01(6) . 1_565 ?
O8 Eu2 O17 145.61(6) . 1_565 ?
O8 Eu2 O18 133.00(6) . 1_565 ?
O11 Eu2 O4 149.25(7) 1_655 . ?
O11 Eu2 O7 74.05(6) 1_655 . ?
O11 Eu2 O8 78.09(7) 1_655 . ?
O11 Eu2 O17 78.28(6) 1_655 1_565 ?
O11 Eu2 O18 126.92(6) 1_655 1_565 ?
O17 Eu2 O18 51.93(6) 1_565 1_565 ?
C1 O1 Eu1 129.79(16) . . ?
C1 O2 Eu2 174.02(18) . . ?
C49 O3 Eu2 162.53(17) . . ?
C17 O4 Eu2 126.57(16) . . ?
C17 O5 Eu1 167.21(18) . . ?
C33 O6 Eu1 177.06(17) . . ?
Eu2 O7 H7A 109.5 . . ?
Eu2 O7 H7B 109.2 . . ?
H7A O7 H7B 104.4 . . ?
Eu2 O8 H8A 119.0 . . ?
Eu2 O8 H8B 119.1 . . ?
H8A O8 H8B 104.5 . . ?
Eu1 O9 H9A 109.7 . . ?
Eu1 O9 H9B 110.0 . . ?
H9A O9 H9B 104.1 . . ?
Eu1 O10 H10A 109.5 . . ?
Eu1 O10 H10B 109.6 . . ?
H10A O10 H10B 104.4 . . ?
C33 O11 Eu2 126.84(16) . 1_455 ?
C49 O12 Eu1 125.82(17) . 1_655 ?
C48 O13 Eu1 94.98(15) . 1_565 ?
C48 O14 Eu1 91.95(15) . 1_565 ?
C16 O16 H16 109.5 . . ?
C64 O17 Eu2 93.85(15) . 1_545 ?
C64 O18 Eu2 92.73(15) . 1_545 ?
C32 O19 H19 109.5 . . ?
C75 N1 C76 120.0(3) . . ?
C75 N1 C77 122.1(3) . . ?
C76 N1 C77 116.9(2) . . ?
C65 N2 C66 121.7(3) . . ?
C65 N2 C67 121.6(3) . . ?
C66 N2 C67 116.6(3) . . ?
C68 N3 C70 123.9(4) . . ?
C68 N3 C71 119.9(4) . . ?
C70 N3 C71 116.1(3) . . ?
C72 N4 C73 120.4(3) . . ?
C72 N4 C74 121.2(3) . . ?
C73 N4 C74 118.3(3) . . ?
C78 N5 C79 120.8(3) . . ?
C78 N5 C80 121.4(3) . . ?
C79 N5 C80 117.7(3) . . ?
O1 C1 O2 124.0(2) . . ?
O1 C1 C2 116.9(2) . . ?
O2 C1 C2 119.0(2) . . ?
C3 C2 C1 119.6(2) . . ?
C7 C2 C1 121.1(2) . . ?
C7 C2 C3 119.3(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.4(2) . . ?
C4 C5 C8 119.5(2) . . ?
C6 C5 C8 122.0(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.5(2) . . ?
C6 C7 H7 119.8 . . ?
C5 C8 H8 117.1 . . ?
C9 C8 C5 125.9(3) . . ?
C9 C8 H8 117.1 . . ?
C8 C9 H9 116.7 . . ?
C8 C9 C10 126.5(3) . . ?
C10 C9 H9 116.7 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 C15 118.2(3) . . ?
C15 C10 C9 121.2(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 C16 121.7(4) . . ?
C14 C13 C16 119.1(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
O15 C16 O16 123.0(4) . . ?
O15 C16 C13 123.2(5) . . ?
O16 C16 C13 113.8(4) . . ?
O4 C17 C18 118.1(2) . . ?
O5 C17 O4 123.5(2) . . ?
O5 C17 C18 118.4(2) . . ?
C19 C18 C17 120.2(2) . . ?
C23 C18 C17 120.9(2) . . ?
C23 C18 C19 118.8(2) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19A 119.7 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.1(2) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C24 118.2(2) . . ?
C22 C21 C20 117.6(2) . . ?
C22 C21 C24 124.2(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
C21 C24 H24 115.3 . . ?
C25 C24 C21 129.4(3) . . ?
C25 C24 H24 115.3 . . ?
C24 C25 H25 115.7 . . ?
C24 C25 C26 128.7(3) . . ?
C26 C25 H25 115.7 . . ?
C27 C26 C25 119.0(3) . . ?
C31 C26 C25 122.7(3) . . ?
C31 C26 C27 118.3(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.3(3) . . ?
C28 C29 C32 121.6(3) . . ?
C30 C29 C32 118.9(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.7(3) . . ?
C30 C31 H31 119.7 . . ?
O19 C32 C29 112.3(3) . . ?
O20 C32 O19 123.9(3) . . ?
O20 C32 C29 123.8(3) . . ?
O6 C33 O11 124.6(2) . . ?
O6 C33 C34 119.1(2) . . ?
O11 C33 C34 116.4(2) . . ?
C35 C34 C33 119.2(2) . . ?
C35 C34 C39 120.1(2) . . ?
C39 C34 C33 120.6(2) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.9(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C40 119.6(2) . . ?
C38 C37 C36 119.1(2) . . ?
C38 C37 C40 121.3(2) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 120.9(3) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 H39 120.2 . . ?
C38 C39 C34 119.5(2) . . ?
C38 C39 H39 120.2 . . ?
C37 C40 H40 116.3 . . ?
C41 C40 C37 127.3(2) . . ?
C41 C40 H40 116.3 . . ?
C40 C41 H41 115.5 . . ?
C40 C41 C42 129.1(2) . . ?
C42 C41 H41 115.4 . . ?
C43 C42 C41 123.9(2) . . ?
C47 C42 C41 118.0(2) . . ?
C47 C42 C43 118.0(2) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(3) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C48 121.6(2) . . ?
C46 C45 C44 118.4(2) . . ?
C46 C45 C48 120.0(2) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C42 C47 H47 119.2 . . ?
C46 C47 C42 121.5(3) . . ?
C46 C47 H47 119.2 . . ?
O13 C48 Eu1 59.31(13) . 1_565 ?
O13 C48 C45 118.7(2) . . ?
O14 C48 Eu1 62.30(13) . 1_565 ?
O14 C48 O13 121.6(2) . . ?
O14 C48 C45 119.6(2) . . ?
C45 C48 Eu1 178.06(19) . 1_565 ?
O3 C49 O12 123.9(2) . . ?
O3 C49 C50 118.5(2) . . ?
O12 C49 C50 117.5(2) . . ?
C51 C50 C49 120.3(2) . . ?
C55 C50 C49 120.3(2) . . ?
C55 C50 C51 119.4(2) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 119.9(2) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.1(3) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 C56 120.5(3) . . ?
C54 C53 C52 118.6(2) . . ?
C54 C53 C56 120.9(2) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.6(2) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 H55 119.8 . . ?
C54 C55 C50 120.3(2) . . ?
C54 C55 H55 119.8 . . ?
C53 C56 H56 115.8 . . ?
C57 C56 C53 128.4(2) . . ?
C57 C56 H56 115.8 . . ?
C56 C57 H57 115.2 . . ?
C56 C57 C58 129.5(2) . . ?
C58 C57 H57 115.2 . . ?
C59 C58 C57 118.3(2) . . ?
C59 C58 C63 118.3(2) . . ?
C63 C58 C57 123.3(2) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.4(2) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(2) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 C62 118.7(2) . . ?
C60 C61 C64 120.1(2) . . ?
C62 C61 C64 121.2(2) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.1(2) . . ?
C63 C62 H62 119.5 . . ?
C58 C63 H63 119.8 . . ?
C62 C63 C58 120.3(3) . . ?
C62 C63 H63 119.8 . . ?
O17 C64 Eu2 60.04(12) . 1_545 ?
O17 C64 C61 118.9(2) . . ?
O18 C64 Eu2 61.39(13) . 1_545 ?
O18 C64 O17 121.2(2) . . ?
O18 C64 C61 119.9(2) . . ?
C61 C64 Eu2 174.77(17) . 1_545 ?
O23 C65 N2 125.6(4) . . ?
O23 C65 H65 117.2 . . ?
N2 C65 H65 117.2 . . ?
N2 C66 H66A 109.5 . . ?
N2 C66 H66B 109.5 . . ?
N2 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N2 C67 H67A 109.5 . . ?
N2 C67 H67B 109.5 . . ?
N2 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O22 C68 N3 125.1(5) . . ?
O22 C68 H68 117.4 . . ?
O26 C68 N3 143.2(8) . . ?
O26 C68 H68A 108.4 . . ?
N3 C68 H68A 108.4 . . ?
N3 C68 H68 117.4 . . ?
N3 C70 H70A 109.5 . . ?
N3 C70 H70B 109.5 . . ?
N3 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N3 C71 H71A 109.5 . . ?
N3 C71 H71B 109.5 . . ?
N3 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O24 C72 N4 124.3(3) . . ?
O24 C72 H72 117.8 . . ?
N4 C72 H72 117.8 . . ?
N4 C73 H73A 109.5 . . ?
N4 C73 H73B 109.5 . . ?
N4 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N4 C74 H74A 109.5 . . ?
N4 C74 H74B 109.5 . . ?
N4 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O21 C75 N1 124.9(3) . . ?
O21 C75 H75 117.5 . . ?
N1 C75 H75 117.5 . . ?
N1 C76 H76A 109.5 . . ?
N1 C76 H76B 109.5 . . ?
N1 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N1 C77 H77A 109.5 . . ?
N1 C77 H77B 109.5 . . ?
N1 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O25 C78 N5 124.5(3) . . ?
O25 C78 H78 117.8 . . ?
N5 C78 H78 117.8 . . ?
N5 C79 H79A 109.5 . . ?
N5 C79 H79B 109.5 . . ?
N5 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N5 C80 H80A 109.5 . . ?
N5 C80 H80B 109.5 . . ?
N5 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 O2 4.2(4) . . . . ?
Eu1 O1 C1 C2 -172.96(15) . . . . ?
Eu1 O5 C17 O4 -83.2(9) . . . . ?
Eu1 O5 C17 C18 98.9(8) . . . . ?
Eu1 O12 C49 O3 12.3(3) 1_655 . . . ?
Eu1 O12 C49 C50 -165.52(15) 1_655 . . . ?
Eu1 O13 C48 O14 0.1(3) 1_565 . . . ?
Eu1 O13 C48 C45 -179.98(19) 1_565 . . . ?
Eu1 O14 C48 O13 -0.1(3) 1_565 . . . ?
Eu1 O14 C48 C45 180.0(2) 1_565 . . . ?
Eu2 O3 C49 O12 95.6(6) . . . . ?
Eu2 O3 C49 C50 -86.6(6) . . . . ?
Eu2 O4 C17 O5 -20.1(4) . . . . ?
Eu2 O4 C17 C18 157.82(17) . . . . ?
Eu2 O11 C33 O6 -5.2(4) 1_455 . . . ?
Eu2 O11 C33 C34 175.10(15) 1_455 . . . ?
Eu2 O17 C64 O18 -5.4(3) 1_545 . . . ?
Eu2 O17 C64 C61 174.1(2) 1_545 . . . ?
Eu2 O18 C64 O17 5.3(3) 1_545 . . . ?
Eu2 O18 C64 C61 -174.2(2) 1_545 . . . ?
O1 C1 C2 C3 -17.6(4) . . . . ?
O1 C1 C2 C7 159.7(2) . . . . ?
O2 C1 C2 C3 165.2(2) . . . . ?
O2 C1 C2 C7 -17.6(4) . . . . ?
O3 C49 C50 C51 171.2(2) . . . . ?
O3 C49 C50 C55 -9.6(3) . . . . ?
O4 C17 C18 C19 24.1(4) . . . . ?
O4 C17 C18 C23 -155.6(2) . . . . ?
O5 C17 C18 C19 -157.9(2) . . . . ?
O5 C17 C18 C23 22.4(4) . . . . ?
O6 C33 C34 C35 -155.1(2) . . . . ?
O6 C33 C34 C39 25.3(4) . . . . ?
O11 C33 C34 C35 24.6(3) . . . . ?
O11 C33 C34 C39 -155.0(2) . . . . ?
O12 C49 C50 C51 -10.9(3) . . . . ?
O12 C49 C50 C55 168.4(2) . . . . ?
C1 C2 C3 C4 176.8(2) . . . . ?
C1 C2 C7 C6 -174.7(2) . . . . ?
C2 C3 C4 C5 -2.5(4) . . . . ?
C3 C2 C7 C6 2.6(4) . . . . ?
C3 C4 C5 C6 3.5(4) . . . . ?
C3 C4 C5 C8 -178.0(3) . . . . ?
C4 C5 C6 C7 -1.4(4) . . . . ?
C4 C5 C8 C9 133.8(3) . . . . ?
C5 C6 C7 C2 -1.6(4) . . . . ?
C5 C8 C9 C10 -3.0(5) . . . . ?
C6 C5 C8 C9 -47.7(5) . . . . ?
C7 C2 C3 C4 -0.6(4) . . . . ?
C8 C5 C6 C7 -179.9(3) . . . . ?
C8 C9 C10 C11 132.0(3) . . . . ?
C8 C9 C10 C15 -48.5(5) . . . . ?
C9 C10 C11 C12 -176.2(3) . . . . ?
C9 C10 C15 C14 176.5(3) . . . . ?
C10 C11 C12 C13 -1.2(5) . . . . ?
C11 C10 C15 C14 -4.0(4) . . . . ?
C11 C12 C13 C14 -2.3(5) . . . . ?
C11 C12 C13 C16 175.2(3) . . . . ?
C12 C13 C14 C15 2.6(5) . . . . ?
C12 C13 C16 O15 170.5(4) . . . . ?
C12 C13 C16 O16 -10.5(5) . . . . ?
C13 C14 C15 C10 0.5(5) . . . . ?
C14 C13 C16 O15 -12.0(6) . . . . ?
C14 C13 C16 O16 167.0(3) . . . . ?
C15 C10 C11 C12 4.3(4) . . . . ?
C16 C13 C14 C15 -175.0(3) . . . . ?
C17 C18 C19 C20 -178.6(3) . . . . ?
C17 C18 C23 C22 177.5(2) . . . . ?
C18 C19 C20 C21 1.9(4) . . . . ?
C19 C18 C23 C22 -2.1(4) . . . . ?
C19 C20 C21 C22 -3.7(4) . . . . ?
C19 C20 C21 C24 179.2(3) . . . . ?
C20 C21 C22 C23 2.6(4) . . . . ?
C20 C21 C24 C25 -154.5(3) . . . . ?
C21 C22 C23 C18 0.2(4) . . . . ?
C21 C24 C25 C26 1.5(6) . . . . ?
C22 C21 C24 C25 28.6(5) . . . . ?
C23 C18 C19 C20 1.1(4) . . . . ?
C24 C21 C22 C23 179.5(3) . . . . ?
C24 C25 C26 C27 -131.6(4) . . . . ?
C24 C25 C26 C31 49.6(5) . . . . ?
C25 C26 C27 C28 176.7(3) . . . . ?
C25 C26 C31 C30 -177.3(3) . . . . ?
C26 C27 C28 C29 1.5(4) . . . . ?
C27 C26 C31 C30 3.9(4) . . . . ?
C27 C28 C29 C30 2.2(4) . . . . ?
C27 C28 C29 C32 -174.1(3) . . . . ?
C28 C29 C30 C31 -2.8(4) . . . . ?
C28 C29 C32 O19 15.9(4) . . . . ?
C28 C29 C32 O20 -166.6(3) . . . . ?
C29 C30 C31 C26 -0.3(4) . . . . ?
C30 C29 C32 O19 -160.4(3) . . . . ?
C30 C29 C32 O20 17.1(5) . . . . ?
C31 C26 C27 C28 -4.5(4) . . . . ?
C32 C29 C30 C31 173.6(3) . . . . ?
C33 C34 C35 C36 179.4(2) . . . . ?
C33 C34 C39 C38 178.1(2) . . . . ?
C34 C35 C36 C37 3.1(4) . . . . ?
C35 C34 C39 C38 -1.4(4) . . . . ?
C35 C36 C37 C38 -2.6(4) . . . . ?
C35 C36 C37 C40 178.3(2) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C36 C37 C40 C41 -133.6(3) . . . . ?
C37 C38 C39 C34 1.9(4) . . . . ?
C37 C40 C41 C42 5.5(5) . . . . ?
C38 C37 C40 C41 47.4(4) . . . . ?
C39 C34 C35 C36 -1.1(4) . . . . ?
C40 C37 C38 C39 179.2(2) . . . . ?
C40 C41 C42 C43 31.1(5) . . . . ?
C40 C41 C42 C47 -151.9(3) . . . . ?
C41 C42 C43 C44 177.1(3) . . . . ?
C41 C42 C47 C46 -177.0(3) . . . . ?
C42 C43 C44 C45 -0.4(4) . . . . ?
C43 C42 C47 C46 0.2(4) . . . . ?
C43 C44 C45 C46 0.4(4) . . . . ?
C43 C44 C45 C48 -177.4(2) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C44 C45 C48 O13 -1.1(4) . . . . ?
C44 C45 C48 O14 178.8(2) . . . . ?
C45 C46 C47 C42 -0.2(4) . . . . ?
C46 C45 C48 O13 -178.8(2) . . . . ?
C46 C45 C48 O14 1.1(4) . . . . ?
C47 C42 C43 C44 0.1(4) . . . . ?
C48 C45 C46 C47 177.7(2) . . . . ?
C49 C50 C51 C52 178.7(2) . . . . ?
C49 C50 C55 C54 -176.7(2) . . . . ?
C50 C51 C52 C53 -1.8(4) . . . . ?
C51 C50 C55 C54 2.6(4) . . . . ?
C51 C52 C53 C54 2.2(4) . . . . ?
C51 C52 C53 C56 179.0(2) . . . . ?
C52 C53 C54 C55 -0.2(4) . . . . ?
C52 C53 C56 C57 131.7(3) . . . . ?
C53 C54 C55 C50 -2.2(4) . . . . ?
C53 C56 C57 C58 -7.6(5) . . . . ?
C54 C53 C56 C57 -51.6(4) . . . . ?
C55 C50 C51 C52 -0.6(4) . . . . ?
C56 C53 C54 C55 -177.1(2) . . . . ?
C56 C57 C58 C59 154.3(3) . . . . ?
C56 C57 C58 C63 -28.9(5) . . . . ?
C57 C58 C59 C60 177.2(2) . . . . ?
C57 C58 C63 C62 -177.5(3) . . . . ?
C58 C59 C60 C61 0.5(4) . . . . ?
C59 C58 C63 C62 -0.6(4) . . . . ?
C59 C60 C61 C62 -0.8(4) . . . . ?
C59 C60 C61 C64 -179.6(2) . . . . ?
C60 C61 C62 C63 0.4(4) . . . . ?
C60 C61 C64 O17 -178.3(2) . . . . ?
C60 C61 C64 O18 1.3(4) . . . . ?
C61 C62 C63 C58 0.3(4) . . . . ?
C62 C61 C64 O17 3.0(4) . . . . ?
C62 C61 C64 O18 -177.5(2) . . . . ?
C63 C58 C59 C60 0.2(4) . . . . ?
C64 C61 C62 C63 179.1(2) . . . . ?
C66 N2 C65 O23 174.7(4) . . . . ?
C67 N2 C65 O23 -2.7(6) . . . . ?
C70 N3 C68 O22 179.9(4) . . . . ?
C70 N3 C68 O26 6.3(14) . . . . ?
C71 N3 C68 O22 3.9(7) . . . . ?
C71 N3 C68 O26 -169.8(12) . . . . ?
C73 N4 C72 O24 3.5(5) . . . . ?
C74 N4 C72 O24 -173.5(3) . . . . ?
C76 N1 C75 O21 3.2(5) . . . . ?
C77 N1 C75 O21 171.7(3) . . . . ?
C79 N5 C78 O25 -176.4(4) . . . . ?
C80 N5 C78 O25 3.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.434
_oxdiff_exptl_absorpt_empirical_full_min 0.749
####################################################################### 
# 
# 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_mof3_gd
_database_code_depnum_ccdc_archive 'CCDC 2088045'
loop_
_audit_author_name
_audit_author_address
Lucy
;Newcastle University 
United Kingdom
;
_audit_update_record             
;
2023-02-10 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H50 Gd2 O20, 4(C3 H7 N O)'
_chemical_formula_sum            'C76 H78 Gd2 N4 O24'
_chemical_formula_weight         1745.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Gd Gd -8.8380 11.9157 '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'

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

_cell_length_a                   9.6431(7)
_cell_length_b                   11.6865(9)
_cell_length_c                   34.943(3)
_cell_angle_alpha                90.941(3)
_cell_angle_beta                 94.270(3)
_cell_angle_gamma                93.617(4)
_cell_volume                     3918.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.93
_cell_measurement_theta_min      3.79
_shelx_estimated_absorpt_T_max   0.598
_shelx_estimated_absorpt_T_min   0.034
_exptl_absorpt_coefficient_mu    11.478
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1499 before and 0.0957 after correction.
The Ratio of minimum to maximum transmission is 0.4768.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            50879
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.453
_diffrn_reflns_theta_min         2.537
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12875
_reflns_number_total             15046
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.748
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         15046
_refine_ls_number_restraints     777
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0686P)²+7.0918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1412
_refine_special_details          
'Framework contains solvent accesible voids. 1 DMF molecule in these voids was heavily disordered over multiple positions, therefore, a sensible model was not achieved. The associated electron density was masked out using the olex2 solvent mask routine.'
_olex2_refinement_description    
;
1. Restrained distances
 Gd1-H7A \\sim Gd1-H7B
 with sigma of 0.02
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Free rotating group:
 O7(H7A,H7B)
3.b Rotating group:
 O6(H6A,H6B), O9(H9A,H9B), O10(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C3B(H3B), C3C(H3C), C3D(H3D), C4A(H4A), C4B(H4B), C4C(H4C),
 C4D(H4D), C5A(H5A), C5B(H5B), C5C(H5C), C5D(H5D), C6A(H6AA), C6B(H6BA),
 C6C(H6C), C6D(H6D), C8A(H8A), C8B(H8B), C8C(H8C), C8D(H8D), C9A(H9AA),
 C9B(H9BA), C9C(H9C), C9D(H9D), C11A(H11A), C11B(H11B), C11C(H11C), C11D(H11D),
 C12A(H12A), C12B(H12B), C12C(H12C), C12D(H12D), C13A(H13C), C13B(H13D),
 C13C(H13E), C13D(H13F), C14A(H14A), C14B(H14B), C14C(H14C), C14D(H14D),
 C17(H17), C20(H20), C23(H23), C26(H26)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
3.e Idealised tetrahedral OH refined as rotating group:
 O13A(H13A), O13B(H13B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 1.02388(3) 0.47989(2) 0.26172(2) 0.02319(9) Uani 1 1 d D . . . .
Gd2 Gd 0.52233(3) 0.51504(2) 0.24550(2) 0.02269(9) Uani 1 1 d . . . . .
O1 O 0.8822(4) 0.3127(3) 0.24270(11) 0.0331(8) Uani 1 1 d . . . . .
O2 O 0.8707(4) 0.6159(3) 0.27569(11) 0.0321(8) Uani 1 1 d . . . . .
O3 O 0.6571(4) 0.6775(3) 0.26912(11) 0.0325(7) Uani 1 1 d . . . . .
O4 O 0.6781(4) 0.3843(3) 0.22898(11) 0.0369(8) Uani 1 1 d . . . . .
O5 O 1.1791(4) 0.4032(3) 0.22336(10) 0.0345(8) Uani 1 1 d . . . . .
O6 O 1.1609(4) 0.3406(3) 0.29865(11) 0.0353(8) Uani 1 1 d . . . . .
H6A H 1.249359 0.349324 0.293801 0.053 Uiso 1 1 d R U . . .
H6B H 1.161679 0.356744 0.323401 0.053 Uiso 1 1 d R U . . .
O7 O 0.9094(4) 0.4187(3) 0.32008(10) 0.0362(8) Uani 1 1 d G . . . .
H7A H 0.821615 0.430027 0.321499 0.054 Uiso 1 1 d DG U . . .
H7B H 0.948213 0.440061 0.342524 0.054 Uiso 1 1 d DG U . . .
O8 O 0.3696(4) 0.5763(3) 0.28910(11) 0.0335(8) Uani 1 1 d . . . . .
O9 O 0.3959(4) 0.6691(3) 0.21564(10) 0.0326(8) Uani 1 1 d . . . . .
H9A H 0.408536 0.731625 0.230200 0.049 Uiso 1 1 d R U . . .
H9B H 0.305537 0.651905 0.215029 0.049 Uiso 1 1 d R U . . .
O10 O 0.6441(4) 0.5868(3) 0.19148(11) 0.0365(8) Uani 1 1 d . . . . .
H10A H 0.605041 0.555355 0.170196 0.055 Uiso 1 1 d R U . . .
H10B H 0.728682 0.563531 0.192916 0.055 Uiso 1 1 d R U . . .
O11 O 1.3776(4) 0.4231(3) 0.19495(10) 0.0322(7) Uani 1 1 d . . . . .
O12 O 0.1587(4) 0.5883(3) 0.30945(10) 0.0316(7) Uani 1 1 d . . . . .
O13A O 1.1985(9) 0.7557(5) 0.51065(17) 0.0842(18) Uani 1 1 d . . . . .
H13A H 1.203944 0.693845 0.522395 0.126 Uiso 1 1 calc R U . . .
O13B O 0.2435(6) 0.2250(4) -0.00837(14) 0.0553(11) Uani 1 1 d . . . . .
H13B H 0.223454 0.289147 -0.016935 0.083 Uiso 1 1 calc R U . . .
O13C O 0.9290(4) -0.4524(3) 0.19769(9) 0.0304(7) Uani 1 1 d . . . . .
O13D O 0.4384(4) 1.3416(3) 0.27939(10) 0.0299(7) Uani 1 1 d . . . . .
O14A O 0.9719(9) 0.7001(6) 0.5050(2) 0.110(3) Uani 1 1 d . . . . .
O14B O 0.4623(6) 0.2928(4) -0.01412(16) 0.0696(15) Uani 1 1 d . . . . .
O14C O 1.1131(3) -0.3545(3) 0.22519(10) 0.0308(7) Uani 1 1 d . . . . .
O14D O 0.6252(3) 1.4360(3) 0.30754(10) 0.0302(7) Uani 1 1 d . . . . .
O15 O 0.1626(6) 0.4204(4) -0.03057(14) 0.0583(12) Uani 1 1 d . . . . .
O16 O 0.5260(5) 0.5517(5) 0.11966(13) 0.0611(12) Uani 1 1 d . . . . .
O17 O 0.4151(5) 0.8753(4) 0.25462(16) 0.0615(13) Uani 1 1 d . . . . .
O18 O 1.1792(9) 0.4114(5) 0.37867(17) 0.094(2) Uani 1 1 d . . . . .
N1 N 0.1750(6) 0.5753(4) -0.06820(18) 0.0538(13) Uani 1 1 d . . . . .
N2 N 0.3213(6) 0.5634(4) 0.08507(17) 0.0503(12) Uani 1 1 d . . . . .
N3 N 0.2611(5) 1.0100(4) 0.24883(13) 0.0377(10) Uani 1 1 d . . . . .
N4 N 1.2861(7) 0.4023(5) 0.43814(17) 0.0633(16) Uani 1 1 d . . . . .
C1A C 0.7839(5) 0.6909(4) 0.27886(13) 0.0251(9) Uani 1 1 d . . . . .
C1B C 0.7606(5) 0.3064(4) 0.22765(14) 0.0266(9) Uani 1 1 d . . . . .
C1C C 1.2536(5) 0.3833(4) 0.19640(13) 0.0242(9) Uani 1 1 d . . . . .
C1D C 0.2874(5) 0.6141(4) 0.31158(13) 0.0251(9) Uani 1 1 d . . . . .
C2A C 0.8343(5) 0.8057(4) 0.29755(14) 0.0257(9) Uani 1 1 d . . . . .
C2B C 0.7113(5) 0.1978(4) 0.20536(14) 0.0255(9) Uani 1 1 d . . . . .
C2C C 1.1941(5) 0.3030(4) 0.16414(13) 0.0261(9) Uani 1 1 d . . . . .
C2D C 0.3436(5) 0.6953(4) 0.34361(13) 0.0248(9) Uani 1 1 d . . . . .
C3A C 0.9606(5) 0.8176(4) 0.31987(14) 0.0299(10) Uani 1 1 d . . . . .
H3A H 1.019478 0.755430 0.321734 0.036 Uiso 1 1 calc R U . . .
C3B C 0.6026(6) 0.1980(4) 0.17686(15) 0.0329(10) Uani 1 1 d . . . . .
H3B H 0.555993 0.266172 0.172067 0.040 Uiso 1 1 calc R U . . .
C3C C 1.0699(5) 0.2390(4) 0.16772(15) 0.0304(10) Uani 1 1 d . . . . .
H3C H 1.020338 0.248189 0.189942 0.036 Uiso 1 1 calc R U . . .
C3D C 0.4681(5) 0.7621(4) 0.34085(14) 0.0292(10) Uani 1 1 d . . . . .
H3D H 0.519763 0.754436 0.318942 0.035 Uiso 1 1 calc R U . . .
C4A C 0.7527(5) 0.8997(4) 0.29379(14) 0.0271(9) Uani 1 1 d . . . . .
H4A H 0.667186 0.893149 0.278300 0.033 Uiso 1 1 calc R U . . .
C4B C 0.7754(5) 0.0967(4) 0.21285(15) 0.0290(10) Uani 1 1 d . . . . .
H4B H 0.849229 0.095530 0.232397 0.035 Uiso 1 1 calc R U . . .
C4C C 1.2657(5) 0.2910(4) 0.13148(14) 0.0290(10) Uani 1 1 d . . . . .
H4C H 1.351100 0.334452 0.129068 0.035 Uiso 1 1 calc R U . . .
C4D C 0.2726(6) 0.7048(4) 0.37646(15) 0.0329(11) Uani 1 1 d . . . . .
H4D H 0.187767 0.660002 0.378344 0.039 Uiso 1 1 calc R U . . .
C5A C 1.0005(6) 0.9204(4) 0.33937(16) 0.0342(11) Uani 1 1 d . . . . .
H5A H 1.085558 0.927142 0.355033 0.041 Uiso 1 1 calc R U . . .
C5B C 0.5620(6) 0.0987(4) 0.15534(15) 0.0338(11) Uani 1 1 d . . . . .
H5B H 0.488631 0.100176 0.135674 0.041 Uiso 1 1 calc R U . . .
C5C C 1.0179(5) 0.1613(4) 0.13881(15) 0.0309(10) Uani 1 1 d . . . . .
H5C H 0.933301 0.117007 0.141591 0.037 Uiso 1 1 calc R U . . .
C5D C 0.5156(5) 0.8391(4) 0.37009(15) 0.0316(10) Uani 1 1 d . . . . .
H5D H 0.597755 0.886714 0.367516 0.038 Uiso 1 1 calc R U . . .
C6A C 0.7956(6) 1.0028(4) 0.31256(15) 0.0330(10) Uani 1 1 d . . . . .
H6AA H 0.740425 1.066890 0.309054 0.040 Uiso 1 1 calc R U . . .
C6B C 0.7316(6) -0.0035(4) 0.19168(15) 0.0335(11) Uani 1 1 d . . . . .
H6BA H 0.774092 -0.072859 0.197599 0.040 Uiso 1 1 calc R U . . .
C6C C 1.2115(5) 0.2150(4) 0.10225(14) 0.0302(10) Uani 1 1 d . . . . .
H6C H 1.259034 0.208755 0.079516 0.036 Uiso 1 1 calc R U . . .
C6D C 0.3221(6) 0.7776(4) 0.40639(15) 0.0338(11) Uani 1 1 d . . . . .
H6D H 0.273738 0.780280 0.429060 0.041 Uiso 1 1 calc R U . . .
C7A C 0.9171(6) 1.0141(4) 0.33628(15) 0.0337(11) Uani 1 1 d . . . . .
C7B C 0.6270(6) -0.0030(4) 0.16215(15) 0.0315(10) Uani 1 1 d . . . . .
C7C C 1.0883(6) 0.1476(4) 0.10583(14) 0.0296(10) Uani 1 1 d . . . . .
C7D C 0.4445(5) 0.8481(4) 0.40345(14) 0.0291(10) Uani 1 1 d . . . . .
C8A C 0.9570(7) 1.1245(5) 0.35681(18) 0.0423(13) Uani 1 1 d . . . . .
H8A H 0.948672 1.192026 0.342269 0.051 Uiso 1 1 calc R U . . .
C8B C 0.5872(6) -0.1112(4) 0.14057(17) 0.0376(12) Uani 1 1 d . . . . .
H8B H 0.602262 -0.179219 0.154353 0.045 Uiso 1 1 calc R U . . .
C8C C 1.0295(6) 0.0688(4) 0.07395(14) 0.0330(11) Uani 1 1 d . . . . .
H8C H 1.022581 0.101264 0.049181 0.040 Uiso 1 1 calc R U . . .
C8D C 0.4969(6) 0.9275(4) 0.43514(15) 0.0347(11) Uani 1 1 d . . . . .
H8D H 0.500578 0.896766 0.460165 0.042 Uiso 1 1 calc R U . . .
C9A C 1.0036(7) 1.1390(5) 0.39367(18) 0.0446(13) Uani 1 1 d . . . . .
H9AA H 1.031222 1.215033 0.402408 0.053 Uiso 1 1 calc R U . . .
C9B C 0.5327(7) -0.1271(5) 0.10427(17) 0.0406(12) Uani 1 1 d . . . . .
H9BA H 0.513875 -0.204756 0.095963 0.049 Uiso 1 1 calc R U . . .
C9C C 0.9851(6) -0.0415(4) 0.07558(15) 0.0331(11) Uani 1 1 d . . . . .
H9C H 0.940458 -0.074213 0.052439 0.040 Uiso 1 1 calc R U . . .
C9D C 0.5399(6) 1.0384(4) 0.43270(15) 0.0325(10) Uani 1 1 d . . . . .
H9D H 0.577677 1.074460 0.456070 0.039 Uiso 1 1 calc R U . . .
C10A C 1.0158(6) 1.0472(5) 0.42197(17) 0.0381(12) Uani 1 1 d . . . . .
C10B C 0.4984(6) -0.0407(5) 0.07568(16) 0.0355(11) Uani 1 1 d . . . . .
C10C C 0.9956(6) -0.1199(4) 0.10822(14) 0.0304(10) Uani 1 1 d . . . . .
C10D C 0.5368(6) 1.1120(4) 0.39886(15) 0.0305(10) Uani 1 1 d . . . . .
C11A C 0.9081(7) 0.9646(6) 0.42577(19) 0.0484(14) Uani 1 1 d . . . . .
H11A H 0.822710 0.968781 0.410600 0.058 Uiso 1 1 calc R U . . .
C11B C 0.5943(7) 0.0491(5) 0.06738(17) 0.0417(12) Uani 1 1 d . . . . .
H11B H 0.685560 0.053574 0.079831 0.050 Uiso 1 1 calc R U . . .
C11C C 1.1024(6) -0.1096(4) 0.13749(15) 0.0325(10) Uani 1 1 d . . . . .
H11C H 1.171031 -0.047561 0.137477 0.039 Uiso 1 1 calc R U . . .
C11D C 0.6371(6) 1.2033(5) 0.39826(15) 0.0358(11) Uani 1 1 d . . . . .
H11D H 0.706989 1.213344 0.418890 0.043 Uiso 1 1 calc R U . . .
C12A C 1.1364(7) 1.0425(5) 0.44528(17) 0.0429(12) Uani 1 1 d . . . . .
H12A H 1.208489 1.101270 0.444121 0.051 Uiso 1 1 calc R U . . .
C12B C 0.3703(6) -0.0489(5) 0.05530(16) 0.0393(12) Uani 1 1 d . . . . .
H12B H 0.307248 -0.112808 0.058987 0.047 Uiso 1 1 calc R U . . .
C12C C 0.8971(5) -0.2122(4) 0.10907(15) 0.0320(10) Uani 1 1 d . . . . .
H12C H 0.823885 -0.220975 0.089302 0.038 Uiso 1 1 calc R U . . .
C12D C 0.4347(6) 1.1000(4) 0.36813(16) 0.0345(11) Uani 1 1 d . . . . .
H12D H 0.364505 1.039099 0.367939 0.041 Uiso 1 1 calc R U . . .
C13A C 0.9233(8) 0.8766(6) 0.4513(2) 0.0559(16) Uani 1 1 d . . . . .
H13C H 0.848010 0.821515 0.453753 0.067 Uiso 1 1 calc R U . . .
C13B C 0.5567(7) 0.1318(5) 0.04103(18) 0.0453(13) Uani 1 1 d . . . . .
H13D H 0.622205 0.192288 0.035498 0.054 Uiso 1 1 calc R U . . .
C13C C 1.1098(6) -0.1889(4) 0.16669(15) 0.0338(11) Uani 1 1 d . . . . .
H13E H 1.183312 -0.180613 0.186407 0.041 Uiso 1 1 calc R U . . .
C13D C 0.6373(6) 1.2792(5) 0.36853(15) 0.0356(11) Uani 1 1 d . . . . .
H13F H 0.707218 1.340258 0.368827 0.043 Uiso 1 1 calc R U . . .
C14A C 1.1545(7) 0.9532(5) 0.47052(17) 0.0457(13) Uani 1 1 d . . . . .
H14A H 1.239467 0.949956 0.485943 0.055 Uiso 1 1 calc R U . . .
C14B C 0.3314(7) 0.0344(5) 0.02945(16) 0.0405(12) Uani 1 1 d . . . . .
H14B H 0.241264 0.028286 0.016322 0.049 Uiso 1 1 calc R U . . .
C14C C 0.9037(6) -0.2916(4) 0.13809(15) 0.0323(10) Uani 1 1 d . . . . .
H14C H 0.835089 -0.353651 0.138045 0.039 Uiso 1 1 calc R U . . .
C14D C 0.4346(5) 1.1753(4) 0.33810(15) 0.0317(10) Uani 1 1 d . . . . .
H14D H 0.365320 1.165042 0.317322 0.038 Uiso 1 1 calc R U . . .
C15A C 1.0472(8) 0.8681(5) 0.47317(18) 0.0513(14) Uani 1 1 d . . . . .
C15B C 0.4233(7) 0.1258(5) 0.02280(15) 0.0397(12) Uani 1 1 d . . . . .
C15C C 1.0100(5) -0.2807(4) 0.16724(15) 0.0295(10) Uani 1 1 d . . . . .
C15D C 0.5356(5) 1.2668(4) 0.33800(14) 0.0294(10) Uani 1 1 d . . . . .
C16A C 1.0694(13) 0.7669(6) 0.4980(2) 0.076(2) Uani 1 1 d . . . . .
C16B C 0.3801(8) 0.2231(5) -0.00213(17) 0.0473(14) Uani 1 1 d . . . . .
C16C C 1.0173(5) -0.3670(4) 0.19776(15) 0.0298(10) Uani 1 1 d . . . . .
C16D C 0.5336(5) 1.3530(4) 0.30707(14) 0.0275(9) Uani 1 1 d . . . . .
C17 C 0.2121(7) 0.4735(5) -0.05733(18) 0.0469(14) Uani 1 1 d . . . . .
H17 H 0.280860 0.438658 -0.070831 0.056 Uiso 1 1 calc R U . . .
C18 C 0.0755(9) 0.6359(7) -0.0470(3) 0.085(3) Uani 1 1 d . . . . .
H18A H -0.005496 0.651240 -0.064405 0.127 Uiso 1 1 calc R U . . .
H18B H 0.120074 0.708581 -0.036587 0.127 Uiso 1 1 calc R U . . .
H18C H 0.045143 0.588405 -0.025973 0.127 Uiso 1 1 calc R U . . .
C19 C 0.2269(10) 0.6278(7) -0.1028(2) 0.072(2) Uani 1 1 d . . . . .
H19A H 0.308141 0.588711 -0.110170 0.109 Uiso 1 1 calc R U . . .
H19B H 0.253617 0.709131 -0.097481 0.109 Uiso 1 1 calc R U . . .
H19C H 0.153430 0.620549 -0.123800 0.109 Uiso 1 1 calc R U . . .
C20 C 0.4061(7) 0.5853(5) 0.11621(18) 0.0457(13) Uani 1 1 d . . . . .
H20 H 0.374097 0.628285 0.136721 0.055 Uiso 1 1 calc R U . . .
C21 C 0.1888(11) 0.6116(10) 0.0818(4) 0.119(5) Uani 1 1 d . . . . .
H21A H 0.115062 0.550607 0.083520 0.178 Uiso 1 1 calc R U . . .
H21B H 0.176243 0.649291 0.057093 0.178 Uiso 1 1 calc R U . . .
H21C H 0.184044 0.667974 0.102695 0.178 Uiso 1 1 calc R U . . .
C22 C 0.3587(9) 0.4949(6) 0.05342(19) 0.0584(18) Uani 1 1 d . . . . .
H22A H 0.370864 0.543663 0.031208 0.088 Uiso 1 1 calc R U . . .
H22B H 0.284654 0.434953 0.046850 0.088 Uiso 1 1 calc R U . . .
H22C H 0.445994 0.459416 0.060595 0.088 Uiso 1 1 calc R U . . .
C23 C 0.2992(7) 0.9098(5) 0.2595(2) 0.0496(14) Uani 1 1 d . . . . .
H23 H 0.234427 0.860728 0.271682 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3526(8) 1.0879(6) 0.2291(2) 0.0566(17) Uani 1 1 d . . . . .
H24A H 0.448374 1.064513 0.232792 0.085 Uiso 1 1 calc R U . . .
H24B H 0.348116 1.165894 0.239428 0.085 Uiso 1 1 calc R U . . .
H24C H 0.323140 1.086005 0.201594 0.085 Uiso 1 1 calc R U . . .
C25 C 0.1180(8) 1.0420(7) 0.2500(2) 0.0634(19) Uani 1 1 d . . . . .
H25A H 0.078185 1.053655 0.223858 0.095 Uiso 1 1 calc R U . . .
H25B H 0.116542 1.113162 0.265188 0.095 Uiso 1 1 calc R U . . .
H25C H 0.062835 0.980729 0.261850 0.095 Uiso 1 1 calc R U . . .
C26 C 1.2619(11) 0.3653(7) 0.4025(2) 0.073(2) Uani 1 1 d . . . . .
H26 H 1.308502 0.301048 0.394256 0.087 Uiso 1 1 calc R U . . .
C27 C 1.2257(11) 0.5005(6) 0.4544(2) 0.075(2) Uani 1 1 d . . . . .
H27A H 1.163539 0.533961 0.434737 0.112 Uiso 1 1 calc R U . . .
H27B H 1.300147 0.557754 0.463355 0.112 Uiso 1 1 calc R U . . .
H27C H 1.172613 0.476286 0.475997 0.112 Uiso 1 1 calc R U . . .
C28 C 1.3751(11) 0.3382(8) 0.4653(3) 0.083(2) Uani 1 1 d . . . . .
H28A H 1.322770 0.315776 0.487277 0.125 Uiso 1 1 calc R U . . .
H28B H 1.458004 0.386861 0.474274 0.125 Uiso 1 1 calc R U . . .
H28C H 1.403543 0.269378 0.452374 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.369(3) . ?
Gd1 O2 2.308(3) . ?
Gd1 O5 2.296(3) . ?
Gd1 O6 2.479(4) . ?
Gd1 O7 2.484(3) . ?
Gd1 O12 2.340(3) 1_655 ?
Gd1 O13C 2.513(3) 1_565 ?
Gd1 O14C 2.479(3) 1_565 ?
Gd1 C16C 2.885(5) 1_565 ?
Gd2 O3 2.335(3) . ?
Gd2 O4 2.304(3) . ?
Gd2 O8 2.331(3) . ?
Gd2 O9 2.442(3) . ?
Gd2 O10 2.430(3) . ?
Gd2 O11 2.367(3) 1_455 ?
Gd2 O13D 2.486(3) 1_545 ?
Gd2 O14D 2.530(4) 1_545 ?
Gd2 C16D 2.890(5) 1_545 ?
O1 C1B 1.247(6) . ?
O2 C1A 1.259(6) . ?
O3 C1A 1.244(6) . ?
O4 C1B 1.249(6) . ?
O5 C1C 1.254(6) . ?
O6 H6A 0.8823 . ?
O6 H6B 0.8815 . ?
O7 H7A 0.8703 . ?
O7 H7B 0.8689 . ?
O8 C1D 1.251(6) . ?
O9 H9A 0.8804 . ?
O9 H9B 0.8804 . ?
O10 H10A 0.8730 . ?
O10 H10B 0.8738 . ?
O11 C1C 1.260(6) . ?
O12 C1D 1.255(6) . ?
O13A H13A 0.8400 . ?
O13A C16A 1.305(13) . ?
O13B H13B 0.8400 . ?
O13B C16B 1.321(9) . ?
O13C C16C 1.269(6) . ?
O13D C16D 1.282(6) . ?
O14A C16A 1.225(12) . ?
O14B C16B 1.202(8) . ?
O14C C16C 1.281(6) . ?
O14D C16D 1.269(6) . ?
O15 C17 1.239(8) . ?
O16 C20 1.242(8) . ?
O17 C23 1.235(8) . ?
O18 C26 1.260(12) . ?
N1 C17 1.318(8) . ?
N1 C18 1.464(10) . ?
N1 C19 1.471(10) . ?
N2 C20 1.323(9) . ?
N2 C21 1.426(11) . ?
N2 C22 1.435(8) . ?
N3 C23 1.301(7) . ?
N3 C24 1.447(8) . ?
N3 C25 1.456(8) . ?
N4 C26 1.312(10) . ?
N4 C27 1.445(9) . ?
N4 C28 1.477(12) . ?
C1A C2A 1.519(6) . ?
C1B C2B 1.510(6) . ?
C1C C2C 1.510(6) . ?
C1D C2D 1.502(7) . ?
C2A C3A 1.395(7) . ?
C2A C4A 1.393(7) . ?
C2B C3B 1.391(7) . ?
C2B C4B 1.387(7) . ?
C2C C3C 1.386(7) . ?
C2C C4C 1.386(7) . ?
C2D C3D 1.400(7) . ?
C2D C4D 1.386(7) . ?
C3A H3A 0.9500 . ?
C3A C5A 1.389(7) . ?
C3B H3B 0.9500 . ?
C3B C5B 1.392(7) . ?
C3C H3C 0.9500 . ?
C3C C5C 1.391(7) . ?
C3D H3D 0.9500 . ?
C3D C5D 1.383(7) . ?
C4A H4A 0.9500 . ?
C4A C6A 1.387(7) . ?
C4B H4B 0.9500 . ?
C4B C6B 1.400(7) . ?
C4C H4C 0.9500 . ?
C4C C6C 1.392(7) . ?
C4D H4D 0.9500 . ?
C4D C6D 1.375(7) . ?
C5A H5A 0.9500 . ?
C5A C7A 1.400(8) . ?
C5B H5B 0.9500 . ?
C5B C7B 1.394(7) . ?
C5C H5C 0.9500 . ?
C5C C7C 1.392(7) . ?
C5D H5D 0.9500 . ?
C5D C7D 1.401(7) . ?
C6A H6AA 0.9500 . ?
C6A C7A 1.382(8) . ?
C6B H6BA 0.9500 . ?
C6B C7B 1.388(8) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.399(7) . ?
C6D H6D 0.9500 . ?
C6D C7D 1.407(7) . ?
C7A C8A 1.481(7) . ?
C7B C8B 1.476(7) . ?
C7C C8C 1.489(7) . ?
C7D C8D 1.472(7) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.337(9) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.342(8) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.336(7) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.341(7) . ?
C9A H9AA 0.9500 . ?
C9A C10A 1.476(9) . ?
C9B H9BA 0.9500 . ?
C9B C10B 1.467(8) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.476(7) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.473(7) . ?
C10A C11A 1.387(8) . ?
C10A C12A 1.373(9) . ?
C10B C11B 1.404(8) . ?
C10B C12B 1.376(8) . ?
C10C C11C 1.394(7) . ?
C10C C12C 1.394(7) . ?
C10D C11D 1.396(7) . ?
C10D C12D 1.401(8) . ?
C11A H11A 0.9500 . ?
C11A C13A 1.379(10) . ?
C11B H11B 0.9500 . ?
C11B C13B 1.391(9) . ?
C11C H11C 0.9500 . ?
C11C C13C 1.391(7) . ?
C11D H11D 0.9500 . ?
C11D C13D 1.377(8) . ?
C12A H12A 0.9500 . ?
C12A C14A 1.388(9) . ?
C12B H12B 0.9500 . ?
C12B C14B 1.388(8) . ?
C12C H12C 0.9500 . ?
C12C C14C 1.386(7) . ?
C12D H12D 0.9500 . ?
C12D C14D 1.381(7) . ?
C13A H13C 0.9500 . ?
C13A C15A 1.379(11) . ?
C13B H13D 0.9500 . ?
C13B C15B 1.389(9) . ?
C13C H13E 0.9500 . ?
C13C C15C 1.397(7) . ?
C13D H13F 0.9500 . ?
C13D C15D 1.394(8) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.399(9) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.379(8) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.389(7) . ?
C14D H14D 0.9500 . ?
C14D C15D 1.401(7) . ?
C15A C16A 1.495(10) . ?
C15B C16B 1.504(8) . ?
C15C C16C 1.481(7) . ?
C15D C16D 1.489(7) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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 O6 82.54(13) . . ?
O1 Gd1 O7 74.62(13) . . ?
O1 Gd1 O13C 82.19(12) . 1_565 ?
O1 Gd1 O14C 132.16(12) . 1_565 ?
O1 Gd1 C16C 107.54(14) . 1_565 ?
O2 Gd1 O1 105.37(13) . . ?
O2 Gd1 O6 136.06(13) . . ?
O2 Gd1 O7 72.22(13) . . ?
O2 Gd1 O12 79.57(13) . 1_655 ?
O2 Gd1 O13C 74.78(12) . 1_565 ?
O2 Gd1 O14C 78.69(12) . 1_565 ?
O2 Gd1 C16C 74.14(13) . 1_565 ?
O5 Gd1 O1 83.77(12) . . ?
O5 Gd1 O2 152.16(13) . . ?
O5 Gd1 O6 70.42(13) . . ?
O5 Gd1 O7 135.43(13) . . ?
O5 Gd1 O12 105.93(13) . 1_655 ?
O5 Gd1 O13C 80.67(13) . 1_565 ?
O5 Gd1 O14C 75.96(13) . 1_565 ?
O5 Gd1 C16C 78.04(14) . 1_565 ?
O6 Gd1 O7 68.49(12) . . ?
O6 Gd1 O13C 148.52(12) . 1_565 ?
O6 Gd1 O14C 127.78(11) . 1_565 ?
O6 Gd1 C16C 145.68(12) . 1_565 ?
O7 Gd1 O13C 132.32(12) . 1_565 ?
O7 Gd1 C16C 145.47(13) . 1_565 ?
O12 Gd1 O1 149.76(13) 1_655 . ?
O12 Gd1 O6 74.36(13) 1_655 . ?
O12 Gd1 O7 78.85(12) 1_655 . ?
O12 Gd1 O13C 127.18(12) 1_655 1_565 ?
O12 Gd1 O14C 78.02(12) 1_655 1_565 ?
O12 Gd1 C16C 102.52(14) 1_655 1_565 ?
O13C Gd1 C16C 26.05(13) 1_565 1_565 ?
O14C Gd1 O7 145.51(12) 1_565 . ?
O14C Gd1 O13C 52.26(11) 1_565 1_565 ?
O14C Gd1 C16C 26.25(13) 1_565 1_565 ?
O3 Gd2 O9 78.32(13) . . ?
O3 Gd2 O10 74.57(13) . . ?
O3 Gd2 O11 148.85(13) . 1_455 ?
O3 Gd2 O13D 130.02(12) . 1_545 ?
O3 Gd2 O14D 80.68(12) . 1_545 ?
O3 Gd2 C16D 105.40(14) . 1_545 ?
O4 Gd2 O3 105.94(13) . . ?
O4 Gd2 O8 148.55(13) . . ?
O4 Gd2 O9 138.44(13) . . ?
O4 Gd2 O10 70.95(13) . . ?
O4 Gd2 O11 83.52(13) . 1_455 ?
O4 Gd2 O13D 78.37(12) . 1_545 ?
O4 Gd2 O14D 73.26(13) . 1_545 ?
O4 Gd2 C16D 74.28(13) . 1_545 ?
O8 Gd2 O3 82.53(12) . . ?
O8 Gd2 O9 72.53(12) . . ?
O8 Gd2 O10 139.68(13) . . ?
O8 Gd2 O11 105.02(13) . 1_455 ?
O8 Gd2 O13D 73.44(12) . 1_545 ?
O8 Gd2 O14D 78.54(12) . 1_545 ?
O8 Gd2 C16D 74.27(13) . 1_545 ?
O9 Gd2 O13D 131.04(12) . 1_545 ?
O9 Gd2 O14D 146.04(12) . 1_545 ?
O9 Gd2 C16D 145.78(12) . 1_545 ?
O10 Gd2 O9 70.63(12) . . ?
O10 Gd2 O13D 145.70(12) . 1_545 ?
O10 Gd2 O14D 128.12(12) . 1_545 ?
O10 Gd2 C16D 143.56(13) . 1_545 ?
O11 Gd2 O9 75.47(13) 1_455 . ?
O11 Gd2 O10 81.04(12) 1_455 . ?
O11 Gd2 O13D 80.60(12) 1_455 1_545 ?
O11 Gd2 O14D 130.23(12) 1_455 1_545 ?
O11 Gd2 C16D 105.73(13) 1_455 1_545 ?
O13D Gd2 O14D 52.25(11) 1_545 1_545 ?
O13D Gd2 C16D 26.23(13) 1_545 1_545 ?
O14D Gd2 C16D 26.01(13) 1_545 1_545 ?
C1B O1 Gd1 127.9(3) . . ?
C1A O2 Gd1 172.9(3) . . ?
C1A O3 Gd2 130.5(3) . . ?
C1B O4 Gd2 167.1(4) . . ?
C1C O5 Gd1 164.0(3) . . ?
Gd1 O6 H6A 110.0 . . ?
Gd1 O6 H6B 109.7 . . ?
H6A O6 H6B 103.9 . . ?
Gd1 O7 H7A 118.8 . . ?
Gd1 O7 H7B 119.2 . . ?
H7A O7 H7B 104.4 . . ?
C1D O8 Gd2 177.0(3) . . ?
Gd2 O9 H9A 109.9 . . ?
Gd2 O9 H9B 110.0 . . ?
H9A O9 H9B 104.0 . . ?
Gd2 O10 H10A 109.6 . . ?
Gd2 O10 H10B 109.6 . . ?
H10A O10 H10B 104.3 . . ?
C1C O11 Gd2 126.9(3) . 1_655 ?
C1D O12 Gd1 128.4(3) . 1_455 ?
C16A O13A H13A 109.5 . . ?
C16B O13B H13B 109.5 . . ?
C16C O13C Gd1 93.6(3) . 1_545 ?
C16D O13D Gd2 94.8(3) . 1_565 ?
C16C O14C Gd1 94.8(3) . 1_545 ?
C16D O14D Gd2 93.0(3) . 1_565 ?
C17 N1 C18 120.4(7) . . ?
C17 N1 C19 120.9(6) . . ?
C18 N1 C19 118.6(6) . . ?
C20 N2 C21 119.6(7) . . ?
C20 N2 C22 122.5(6) . . ?
C21 N2 C22 117.9(7) . . ?
C23 N3 C24 121.4(6) . . ?
C23 N3 C25 122.0(6) . . ?
C24 N3 C25 115.8(5) . . ?
C26 N4 C27 124.8(8) . . ?
C26 N4 C28 119.6(7) . . ?
C27 N4 C28 115.4(7) . . ?
O2 C1A C2A 118.4(4) . . ?
O3 C1A O2 125.2(4) . . ?
O3 C1A C2A 116.3(4) . . ?
O1 C1B O4 124.7(5) . . ?
O1 C1B C2B 117.4(4) . . ?
O4 C1B C2B 117.9(4) . . ?
O5 C1C O11 124.2(4) . . ?
O5 C1C C2C 118.5(4) . . ?
O11 C1C C2C 117.3(4) . . ?
O8 C1D O12 124.3(5) . . ?
O8 C1D C2D 119.1(4) . . ?
O12 C1D C2D 116.6(4) . . ?
C3A C2A C1A 120.5(4) . . ?
C4A C2A C1A 120.5(4) . . ?
C4A C2A C3A 119.0(4) . . ?
C3B C2B C1B 120.6(4) . . ?
C4B C2B C1B 120.1(5) . . ?
C4B C2B C3B 119.3(4) . . ?
C3C C2C C1C 119.9(4) . . ?
C4C C2C C1C 120.0(4) . . ?
C4C C2C C3C 120.1(4) . . ?
C3D C2D C1D 120.7(4) . . ?
C4D C2D C1D 120.2(4) . . ?
C4D C2D C3D 119.1(5) . . ?
C2A C3A H3A 120.0 . . ?
C5A C3A C2A 120.0(5) . . ?
C5A C3A H3A 120.0 . . ?
C2B C3B H3B 119.9 . . ?
C2B C3B C5B 120.2(5) . . ?
C5B C3B H3B 119.9 . . ?
C2C C3C H3C 120.0 . . ?
C2C C3C C5C 120.1(5) . . ?
C5C C3C H3C 120.0 . . ?
C2D C3D H3D 120.1 . . ?
C5D C3D C2D 119.8(4) . . ?
C5D C3D H3D 120.1 . . ?
C2A C4A H4A 119.8 . . ?
C6A C4A C2A 120.3(5) . . ?
C6A C4A H4A 119.8 . . ?
C2B C4B H4B 119.9 . . ?
C2B C4B C6B 120.2(5) . . ?
C6B C4B H4B 119.9 . . ?
C2C C4C H4C 120.2 . . ?
C2C C4C C6C 119.6(5) . . ?
C6C C4C H4C 120.2 . . ?
C2D C4D H4D 119.3 . . ?
C6D C4D C2D 121.5(5) . . ?
C6D C4D H4D 119.3 . . ?
C3A C5A H5A 119.5 . . ?
C3A C5A C7A 121.0(5) . . ?
C7A C5A H5A 119.5 . . ?
C3B C5B H5B 119.4 . . ?
C3B C5B C7B 121.2(5) . . ?
C7B C5B H5B 119.4 . . ?
C3C C5C H5C 119.6 . . ?
C3C C5C C7C 120.8(5) . . ?
C7C C5C H5C 119.6 . . ?
C3D C5D H5D 119.5 . . ?
C3D C5D C7D 121.1(5) . . ?
C7D C5D H5D 119.5 . . ?
C4A C6A H6AA 119.4 . . ?
C7A C6A C4A 121.3(5) . . ?
C7A C6A H6AA 119.4 . . ?
C4B C6B H6BA 119.5 . . ?
C7B C6B C4B 121.0(5) . . ?
C7B C6B H6BA 119.5 . . ?
C4C C6C H6C 119.5 . . ?
C4C C6C C7C 121.0(4) . . ?
C7C C6C H6C 119.5 . . ?
C4D C6D H6D 120.0 . . ?
C4D C6D C7D 120.0(5) . . ?
C7D C6D H6D 120.0 . . ?
C5A C7A C8A 122.1(5) . . ?
C6A C7A C5A 118.3(5) . . ?
C6A C7A C8A 119.6(5) . . ?
C5B C7B C8B 123.5(5) . . ?
C6B C7B C5B 118.2(5) . . ?
C6B C7B C8B 118.3(5) . . ?
C5C C7C C6C 118.4(5) . . ?
C5C C7C C8C 121.0(5) . . ?
C6C C7C C8C 120.5(4) . . ?
C5D C7D C6D 118.4(5) . . ?
C5D C7D C8D 121.3(5) . . ?
C6D C7D C8D 120.3(5) . . ?
C7A C8A H8A 116.6 . . ?
C9A C8A C7A 126.8(6) . . ?
C9A C8A H8A 116.6 . . ?
C7B C8B H8B 115.4 . . ?
C9B C8B C7B 129.3(5) . . ?
C9B C8B H8B 115.4 . . ?
C7C C8C H8C 115.7 . . ?
C9C C8C C7C 128.5(5) . . ?
C9C C8C H8C 115.7 . . ?
C7D C8D H8D 116.3 . . ?
C9D C8D C7D 127.4(5) . . ?
C9D C8D H8D 116.3 . . ?
C8A C9A H9AA 117.2 . . ?
C8A C9A C10A 125.6(5) . . ?
C10A C9A H9AA 117.2 . . ?
C8B C9B H9BA 115.7 . . ?
C8B C9B C10B 128.6(5) . . ?
C10B C9B H9BA 115.7 . . ?
C8C C9C H9C 115.4 . . ?
C8C C9C C10C 129.2(5) . . ?
C10C C9C H9C 115.4 . . ?
C8D C9D H9D 115.5 . . ?
C8D C9D C10D 129.1(5) . . ?
C10D C9D H9D 115.5 . . ?
C11A C10A C9A 121.7(6) . . ?
C12A C10A C9A 119.7(5) . . ?
C12A C10A C11A 118.7(6) . . ?
C11B C10B C9B 122.0(5) . . ?
C12B C10B C9B 119.7(5) . . ?
C12B C10B C11B 118.2(5) . . ?
C11C C10C C9C 123.6(5) . . ?
C11C C10C C12C 118.0(5) . . ?
C12C C10C C9C 118.4(5) . . ?
C11D C10D C9D 118.1(5) . . ?
C11D C10D C12D 117.7(5) . . ?
C12D C10D C9D 124.0(5) . . ?
C10A C11A H11A 119.5 . . ?
C13A C11A C10A 120.9(7) . . ?
C13A C11A H11A 119.5 . . ?
C10B C11B H11B 119.8 . . ?
C13B C11B C10B 120.5(6) . . ?
C13B C11B H11B 119.8 . . ?
C10C C11C H11C 119.6 . . ?
C13C C11C C10C 120.9(5) . . ?
C13C C11C H11C 119.6 . . ?
C10D C11D H11D 119.2 . . ?
C13D C11D C10D 121.7(5) . . ?
C13D C11D H11D 119.2 . . ?
C10A C12A H12A 119.5 . . ?
C10A C12A C14A 121.1(6) . . ?
C14A C12A H12A 119.5 . . ?
C10B C12B H12B 119.3 . . ?
C10B C12B C14B 121.4(6) . . ?
C14B C12B H12B 119.3 . . ?
C10C C12C H12C 119.2 . . ?
C14C C12C C10C 121.5(5) . . ?
C14C C12C H12C 119.2 . . ?
C10D C12D H12D 119.5 . . ?
C14D C12D C10D 121.0(5) . . ?
C14D C12D H12D 119.5 . . ?
C11A C13A H13C 119.8 . . ?
C11A C13A C15A 120.5(6) . . ?
C15A C13A H13C 119.8 . . ?
C11B C13B H13D 120.0 . . ?
C15B C13B C11B 120.0(6) . . ?
C15B C13B H13D 120.0 . . ?
C11C C13C H13E 119.8 . . ?
C11C C13C C15C 120.5(5) . . ?
C15C C13C H13E 119.8 . . ?
C11D C13D H13F 119.8 . . ?
C11D C13D C15D 120.4(5) . . ?
C15D C13D H13F 119.8 . . ?
C12A C14A H14A 120.1 . . ?
C12A C14A C15A 119.8(7) . . ?
C15A C14A H14A 120.1 . . ?
C12B C14B H14B 119.9 . . ?
C15B C14B C12B 120.1(6) . . ?
C15B C14B H14B 119.9 . . ?
C12C C14C H14C 119.9 . . ?
C12C C14C C15C 120.3(5) . . ?
C15C C14C H14C 119.9 . . ?
C12D C14D H14D 119.7 . . ?
C12D C14D C15D 120.6(5) . . ?
C15D C14D H14D 119.7 . . ?
C13A C15A C14A 118.9(6) . . ?
C13A C15A C16A 120.8(8) . . ?
C14A C15A C16A 120.2(8) . . ?
C13B C15B C16B 118.9(6) . . ?
C14B C15B C13B 119.6(6) . . ?
C14B C15B C16B 121.5(6) . . ?
C13C C15C C16C 121.3(5) . . ?
C14C C15C C13C 118.9(5) . . ?
C14C C15C C16C 119.8(4) . . ?
C13D C15D C14D 118.6(5) . . ?
C13D C15D C16D 119.6(5) . . ?
C14D C15D C16D 121.8(5) . . ?
O13A C16A C15A 115.0(8) . . ?
O14A C16A O13A 123.9(9) . . ?
O14A C16A C15A 121.1(11) . . ?
O13B C16B C15B 112.8(5) . . ?
O14B C16B O13B 124.2(6) . . ?
O14B C16B C15B 122.9(7) . . ?
O13C C16C Gd1 60.4(3) . 1_545 ?
O13C C16C O14C 119.1(5) . . ?
O13C C16C C15C 121.4(5) . . ?
O14C C16C Gd1 58.9(3) . 1_545 ?
O14C C16C C15C 119.5(4) . . ?
C15C C16C Gd1 175.0(3) . 1_545 ?
O13D C16D Gd2 59.0(2) . 1_565 ?
O13D C16D C15D 119.0(4) . . ?
O14D C16D Gd2 60.9(3) . 1_565 ?
O14D C16D O13D 119.9(4) . . ?
O14D C16D C15D 121.0(5) . . ?
C15D C16D Gd2 178.0(4) . 1_565 ?
O15 C17 N1 124.0(6) . . ?
O15 C17 H17 118.0 . . ?
N1 C17 H17 118.0 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O16 C20 N2 122.5(6) . . ?
O16 C20 H20 118.7 . . ?
N2 C20 H20 118.7 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O17 C23 N3 123.4(7) . . ?
O17 C23 H23 118.3 . . ?
N3 C23 H23 118.3 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O18 C26 N4 122.6(9) . . ?
O18 C26 H26 118.7 . . ?
N4 C26 H26 118.7 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
O6 H6A O13D 0.88 1.93 2.807(5) 170.0 1_645 yes
O6 H6B O18 0.88 2.02 2.892(7) 172.7 . yes
O7 H7A O14D 0.87 1.93 2.764(5) 161.1 1_545 yes
O9 H9A O17 0.88 1.87 2.737(6) 170.1 . yes
O9 H9B O14C 0.88 1.91 2.769(5) 164.0 1_465 yes
O10 H10A O16 0.87 1.87 2.692(6) 156.3 . yes
O10 H10B O13C 0.87 1.95 2.807(5) 167.3 1_565 yes
O13B H13B O15 0.84 1.74 2.572(6) 172.0 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C1B O4 -20.1(7) . . . . ?
Gd1 O1 C1B C2B 158.2(3) . . . . ?
Gd1 O5 C1C O11 93.1(13) . . . . ?
Gd1 O5 C1C C2C -89.4(12) . . . . ?
Gd1 O12 C1D O8 -6.4(7) 1_455 . . . ?
Gd1 O12 C1D C2D 173.9(3) 1_455 . . . ?
Gd1 O13C C16C O14C 4.2(5) 1_545 . . . ?
Gd1 O13C C16C C15C -174.5(4) 1_545 . . . ?
Gd1 O14C C16C O13C -4.3(5) 1_545 . . . ?
Gd1 O14C C16C C15C 174.5(4) 1_545 . . . ?
Gd2 O3 C1A O2 4.3(7) . . . . ?
Gd2 O3 C1A C2A -173.0(3) . . . . ?
Gd2 O4 C1B O1 -75.1(17) . . . . ?
Gd2 O4 C1B C2B 106.7(15) . . . . ?
Gd2 O11 C1C O5 12.5(7) 1_655 . . . ?
Gd2 O11 C1C C2C -165.1(3) 1_655 . . . ?
Gd2 O13D C16D O14D -0.5(4) 1_565 . . . ?
Gd2 O13D C16D C15D -179.6(4) 1_565 . . . ?
Gd2 O14D C16D O13D 0.5(4) 1_565 . . . ?
Gd2 O14D C16D C15D 179.6(4) 1_565 . . . ?
O1 C1B C2B C3B -156.2(5) . . . . ?
O1 C1B C2B C4B 23.0(7) . . . . ?
O2 C1A C2A C3A -17.5(7) . . . . ?
O2 C1A C2A C4A 164.9(4) . . . . ?
O3 C1A C2A C3A 160.0(5) . . . . ?
O3 C1A C2A C4A -17.7(7) . . . . ?
O4 C1B C2B C3B 22.2(7) . . . . ?
O4 C1B C2B C4B -158.6(5) . . . . ?
O5 C1C C2C C3C -10.5(7) . . . . ?
O5 C1C C2C C4C 171.3(5) . . . . ?
O8 C1D C2D C3D 24.3(7) . . . . ?
O8 C1D C2D C4D -155.5(5) . . . . ?
O11 C1C C2C C3C 167.2(5) . . . . ?
O11 C1C C2C C4C -10.9(7) . . . . ?
O12 C1D C2D C3D -156.0(5) . . . . ?
O12 C1D C2D C4D 24.2(7) . . . . ?
C1A C2A C3A C5A -174.8(4) . . . . ?
C1A C2A C4A C6A 176.6(4) . . . . ?
C1B C2B C3B C5B 177.2(4) . . . . ?
C1B C2B C4B C6B -178.8(4) . . . . ?
C1C C2C C3C C5C -177.2(5) . . . . ?
C1C C2C C4C C6C 178.6(4) . . . . ?
C1D C2D C3D C5D 177.9(5) . . . . ?
C1D C2D C4D C6D 179.4(5) . . . . ?
C2A C3A C5A C7A -1.6(8) . . . . ?
C2A C4A C6A C7A -2.1(8) . . . . ?
C2B C3B C5B C7B 1.0(8) . . . . ?
C2B C4B C6B C7B 2.1(8) . . . . ?
C2C C3C C5C C7C -0.8(8) . . . . ?
C2C C4C C6C C7C -2.1(8) . . . . ?
C2D C3D C5D C7D 3.0(8) . . . . ?
C2D C4D C6D C7D 2.6(8) . . . . ?
C3A C2A C4A C6A -1.1(7) . . . . ?
C3A C5A C7A C6A -1.5(8) . . . . ?
C3A C5A C7A C8A 179.9(5) . . . . ?
C3B C2B C4B C6B 0.5(7) . . . . ?
C3B C5B C7B C6B 1.5(8) . . . . ?
C3B C5B C7B C8B 179.3(5) . . . . ?
C3C C2C C4C C6C 0.4(8) . . . . ?
C3C C5C C7C C6C -0.9(8) . . . . ?
C3C C5C C7C C8C -176.9(5) . . . . ?
C3D C2D C4D C6D -0.4(8) . . . . ?
C3D C5D C7D C6D -0.7(8) . . . . ?
C3D C5D C7D C8D 178.2(5) . . . . ?
C4A C2A C3A C5A 2.9(7) . . . . ?
C4A C6A C7A C5A 3.4(8) . . . . ?
C4A C6A C7A C8A -178.0(5) . . . . ?
C4B C2B C3B C5B -2.0(7) . . . . ?
C4B C6B C7B C5B -3.1(8) . . . . ?
C4B C6B C7B C8B 179.1(5) . . . . ?
C4C C2C C3C C5C 1.0(8) . . . . ?
C4C C6C C7C C5C 2.3(8) . . . . ?
C4C C6C C7C C8C 178.4(5) . . . . ?
C4D C2D C3D C5D -2.4(7) . . . . ?
C4D C6D C7D C5D -2.0(8) . . . . ?
C4D C6D C7D C8D 179.0(5) . . . . ?
C5A C7A C8A C9A -46.5(9) . . . . ?
C5B C7B C8B C9B 29.6(9) . . . . ?
C5C C7C C8C C9C -52.5(8) . . . . ?
C5D C7D C8D C9D 48.0(8) . . . . ?
C6A C7A C8A C9A 134.9(7) . . . . ?
C6B C7B C8B C9B -152.7(6) . . . . ?
C6C C7C C8C C9C 131.5(6) . . . . ?
C6D C7D C8D C9D -133.0(6) . . . . ?
C7A C8A C9A C10A -4.2(11) . . . . ?
C7B C8B C9B C10B 0.5(11) . . . . ?
C7C C8C C9C C10C -7.5(10) . . . . ?
C7D C8D C9D C10D 5.1(10) . . . . ?
C8A C9A C10A C11A -47.2(9) . . . . ?
C8A C9A C10A C12A 132.9(7) . . . . ?
C8B C9B C10B C11B 50.5(9) . . . . ?
C8B C9B C10B C12B -131.6(7) . . . . ?
C8C C9C C10C C11C -29.1(9) . . . . ?
C8C C9C C10C C12C 153.9(6) . . . . ?
C8D C9D C10D C11D -151.9(6) . . . . ?
C8D C9D C10D C12D 31.7(9) . . . . ?
C9A C10A C11A C13A 177.3(6) . . . . ?
C9A C10A C12A C14A -176.0(5) . . . . ?
C9B C10B C11B C13B -177.8(5) . . . . ?
C9B C10B C12B C14B 176.7(5) . . . . ?
C9C C10C C11C C13C -177.3(5) . . . . ?
C9C C10C C12C C14C 177.6(5) . . . . ?
C9D C10D C11D C13D -176.9(5) . . . . ?
C9D C10D C12D C14D 177.0(5) . . . . ?
C10A C11A C13A C15A -0.9(10) . . . . ?
C10A C12A C14A C15A -1.8(9) . . . . ?
C10B C11B C13B C15B 0.1(9) . . . . ?
C10B C12B C14B C15B 2.1(8) . . . . ?
C10C C11C C13C C15C 0.0(8) . . . . ?
C10C C12C C14C C15C -0.2(8) . . . . ?
C10D C11D C13D C15D 0.3(9) . . . . ?
C10D C12D C14D C15D -1.0(8) . . . . ?
C11A C10A C12A C14A 4.0(8) . . . . ?
C11A C13A C15A C14A 3.2(9) . . . . ?
C11A C13A C15A C16A -173.9(6) . . . . ?
C11B C10B C12B C14B -5.3(8) . . . . ?
C11B C13B C15B C14B -3.5(8) . . . . ?
C11B C13B C15B C16B 173.2(5) . . . . ?
C11C C10C C12C C14C 0.4(8) . . . . ?
C11C C13C C15C C14C 0.2(8) . . . . ?
C11C C13C C15C C16C 179.1(5) . . . . ?
C11D C10D C12D C14D 0.7(8) . . . . ?
C11D C13D C15D C14D -0.6(8) . . . . ?
C11D C13D C15D C16D 177.1(5) . . . . ?
C12A C10A C11A C13A -2.7(9) . . . . ?
C12A C14A C15A C13A -1.8(9) . . . . ?
C12A C14A C15A C16A 175.3(6) . . . . ?
C12B C10B C11B C13B 4.2(8) . . . . ?
C12B C14B C15B C13B 2.4(8) . . . . ?
C12B C14B C15B C16B -174.2(5) . . . . ?
C12C C10C C11C C13C -0.3(8) . . . . ?
C12C C14C C15C C13C -0.1(8) . . . . ?
C12C C14C C15C C16C -179.0(5) . . . . ?
C12D C10D C11D C13D -0.4(8) . . . . ?
C12D C14D C15D C13D 0.9(8) . . . . ?
C12D C14D C15D C16D -176.7(5) . . . . ?
C13A C15A C16A O13A 165.8(6) . . . . ?
C13A C15A C16A O14A -13.4(11) . . . . ?
C13B C15B C16B O13B -161.0(5) . . . . ?
C13B C15B C16B O14B 17.2(9) . . . . ?
C13C C15C C16C O13C -177.9(5) . . . . ?
C13C C15C C16C O14C 3.3(7) . . . . ?
C13D C15D C16D O13D -179.1(4) . . . . ?
C13D C15D C16D O14D 1.8(7) . . . . ?
C14A C15A C16A O13A -11.3(9) . . . . ?
C14A C15A C16A O14A 169.6(7) . . . . ?
C14B C15B C16B O13B 15.6(8) . . . . ?
C14B C15B C16B O14B -166.2(6) . . . . ?
C14C C15C C16C O13C 0.9(7) . . . . ?
C14C C15C C16C O14C -177.8(5) . . . . ?
C14D C15D C16D O13D -1.5(7) . . . . ?
C14D C15D C16D O14D 179.4(4) . . . . ?
C18 N1 C17 O15 3.5(11) . . . . ?
C19 N1 C17 O15 -173.3(7) . . . . ?
C21 N2 C20 O16 -175.4(9) . . . . ?
C22 N2 C20 O16 2.8(10) . . . . ?
C24 N3 C23 O17 1.9(10) . . . . ?
C25 N3 C23 O17 171.2(7) . . . . ?
C27 N4 C26 O18 -1.7(13) . . . . ?
C28 N4 C26 O18 174.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT420_mof3_gd             
;
PROBLEM: D-H Bond Without Acceptor  O13A     --H13A     .     Please Check 
RESPONSE: 1 solvent DMF molecule within the structure was highly disordered
and could not be modelled sensibly in the final refinement, therefore squeeze
has been used to account for unmodeled electron density, see refine special details.
These unresolved solvent molecules cause H-bonds to be without acceptors.
;
####################################################################### 
# 
# 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_tb_stil_2d_fa
_database_code_depnum_ccdc_archive 'CCDC 2088046'
loop_
_audit_author_name
_audit_author_address
'Lucy Rose Hunter'
;Newcastle University
United Kingdom
;
_audit_update_record             
;
2022-12-19 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_date             2022-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H50 O20 Tb2, 5(C3 H7 N O)'
_chemical_formula_sum            'C79 H85 N5 O25 Tb2'
_chemical_formula_weight         1822.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.62980(10)
_cell_length_b                   11.64840(10)
_cell_length_c                   35.0490(4)
_cell_angle_alpha                91.2880(10)
_cell_angle_beta                 94.1520(10)
_cell_angle_gamma                93.7930(10)
_cell_volume                     3911.13(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36772
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      30.2000
_cell_measurement_theta_min      2.1240
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (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   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 -1 0.0830
-2 0 1 0.1260
0 1 0 0.0685
0 -1 0 0.0685
0 0 1 0.0458
0 0 -1 0.0010

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9998 0.0019 -0.9959 0.0950 0.1109 0.0238
-1.9998 -0.0019 0.9959 -0.0950 -0.1109 -0.0238
-0.0009 0.9998 0.0054 -0.0024 -0.0058 0.0607
0.0009 -0.9998 -0.0054 0.0024 0.0058 -0.0607
-0.0002 -0.0005 0.9990 0.0145 -0.0141 -0.0002
0.0002 0.0005 -0.9990 -0.0145 0.0141 0.0002

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            60341
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.271
_diffrn_reflns_theta_min         2.078
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  45.00   0.50    9.42    --    8.74-135.00 -76.00   50
  2  ω     35.00  67.00   0.50    9.42    --    8.74-135.00 103.00   64
  3  ω     16.00  42.00   0.50    9.42    --   -8.04-130.00 111.82   52
  4  ω     19.00  45.00   0.50    9.42    --   -8.04-130.00 -92.56   52
  5  ω    -59.00   8.00   0.50    9.42    --   -8.04 -57.00 -60.00  134
  6  ω    -56.00   7.00   0.50    9.42    --   -8.04 -57.00-150.00  126
  7  ω    -72.00 -35.00   0.50    9.42    --    8.74 -19.00-180.00   74
  8  ω     -7.00  19.00   0.50    9.42    --    8.74  57.00 -30.00   52
  9  ω    -72.00 -36.00   0.50    9.42    --    8.74 -19.00-120.00   72
 10  ω    -70.00 -44.00   0.50    9.42    --    8.74 -19.00 -90.00   52
 11  ω     13.00  45.00   0.50    9.42    --    8.74 -99.00-180.00   64
 12  ω    -72.00 -38.00   0.50    9.42    --    8.74 -19.00 120.00   68
 13  ω    -70.00 -41.00   0.50    9.42    --    8.74 -19.00 150.00   58
 14  ω    -18.00  18.00   0.50    9.42    --    8.74 -77.00 -30.00   72
 15  ω    -68.00 -38.00   0.50    9.42    --    8.74 -19.00-150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0547533000
_diffrn_orient_matrix_UB_12      -0.0024467000
_diffrn_orient_matrix_UB_13      0.0145657000
_diffrn_orient_matrix_UB_21      0.0484009000
_diffrn_orient_matrix_UB_22      -0.0056624000
_diffrn_orient_matrix_UB_23      -0.0141361000
_diffrn_orient_matrix_UB_31      0.0117754000
_diffrn_orient_matrix_UB_32      0.0607365000
_diffrn_orient_matrix_UB_33      -0.0001722000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15838
_reflns_number_total             19273
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.752
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         19273
_refine_ls_number_restraints     801
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+1.6922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0642
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 Tb1-H10A \\sim Tb1-H10B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Free rotating group:
 O10(H10A,H10B)
4.b Rotating group:
 O9(H9A,H9B), O11(H11A,H11B), O12(H12A,H12B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C35(H35), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C51(H51), C52(H52),
  C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C62(H62),
 C63(H63), C65(H65), C68(H68), C71(H71), C74(H74), C77(H77)
4.d Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C)
4.e Idealised tetrahedral OH refined as rotating group:
 O13(H13), O16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 1.02631(2) 0.48159(2) 0.26141(2) 0.01449(3) Uani 1 1 d D . . . .
Tb2 Tb 0.52511(2) 0.51696(2) 0.24529(2) 0.01448(3) Uani 1 1 d . . . . .
O1 O 0.88590(17) 0.31564(13) 0.24256(5) 0.0225(4) Uani 1 1 d . . . . .
O2 O 0.67995(18) 0.38652(13) 0.22910(5) 0.0258(4) Uani 1 1 d . . . . .
O3 O 0.65951(17) 0.67869(13) 0.26893(5) 0.0215(4) Uani 1 1 d . . . . .
O4 O 0.87379(18) 0.61802(13) 0.27499(5) 0.0233(4) Uani 1 1 d . . . . .
O5 O 0.37339(18) 0.57845(13) 0.28854(5) 0.0225(4) Uani 1 1 d . . . . .
O6 O 0.16092(17) 0.59061(13) 0.30856(5) 0.0218(4) Uani 1 1 d . . . . .
O7 O 1.18094(18) 0.40448(13) 0.22342(5) 0.0226(4) Uani 1 1 d . . . . .
O8 O 1.38095(17) 0.42467(13) 0.19548(5) 0.0223(4) Uani 1 1 d . . . . .
O9 O 1.16180(17) 0.34312(13) 0.29801(5) 0.0237(4) Uani 1 1 d . . . . .
H9A H 1.245892 0.344448 0.290384 0.036 Uiso 1 1 d R U . . .
H9B H 1.173393 0.366239 0.321894 0.036 Uiso 1 1 d R U . . .
O10 O 0.91344(19) 0.42146(15) 0.31929(5) 0.0262(4) Uani 1 1 d G . . . .
H10A H 0.824990 0.430897 0.320490 0.039 Uiso 1 1 d DG U . . .
H10B H 0.951631 0.446868 0.341390 0.039 Uiso 1 1 d DG U . . .
O11 O 0.64709(18) 0.58800(14) 0.19177(5) 0.0257(4) Uani 1 1 d . . . . .
H11A H 0.601923 0.562931 0.170481 0.039 Uiso 1 1 d R U . . .
H11B H 0.727363 0.557797 0.191642 0.039 Uiso 1 1 d R U . . .
O12 O 0.39968(18) 0.66960(13) 0.21548(5) 0.0236(4) Uani 1 1 d . . . . .
H12A H 0.426847 0.735531 0.227030 0.035 Uiso 1 1 d R U . . .
H12B H 0.310978 0.659890 0.219409 0.035 Uiso 1 1 d R U . . .
O13 O 0.2448(2) 0.22511(16) -0.00804(6) 0.0440(5) Uani 1 1 d . . . . .
H13 H 0.225082 0.288041 -0.017583 0.066 Uiso 1 1 calc R U . . .
O14 O 0.4640(3) 0.29334(18) -0.01422(7) 0.0549(6) Uani 1 1 d . . . . .
O15 O 0.9664(4) 0.6969(2) 0.50349(9) 0.0845(10) Uani 1 1 d . . . . .
O16 O 1.1930(3) 0.75392(19) 0.51064(7) 0.0635(8) Uani 1 1 d . . . . .
H16 H 1.197786 0.692564 0.522668 0.095 Uiso 1 1 calc R U . . .
O17 O 0.44131(17) 1.34445(13) 0.27906(5) 0.0209(3) Uani 1 1 d . . . . .
O18 O 0.62799(17) 1.43924(13) 0.30747(5) 0.0214(4) Uani 1 1 d . . . . .
O19 O 0.93257(17) -0.45307(13) 0.19773(5) 0.0203(3) Uani 1 1 d . . . . .
O20 O 1.11676(17) -0.35341(13) 0.22523(5) 0.0212(4) Uani 1 1 d . . . . .
O21 O 1.1751(3) 0.41469(19) 0.37757(7) 0.0657(8) Uani 1 1 d . . . . .
O22 O 1.2454(5) 0.5668(2) 0.54546(9) 0.0994(13) Uani 1 1 d . . . . .
O23 O 0.4182(2) 0.87623(16) 0.25497(7) 0.0450(5) Uani 1 1 d . . . . .
O24 O 0.5291(2) 0.55143(19) 0.12010(6) 0.0462(5) Uani 1 1 d . . . . .
O25 O 0.1631(2) 0.42125(16) -0.03012(6) 0.0423(5) Uani 1 1 d . . . . .
N1 N 1.2834(3) 0.4064(2) 0.43719(7) 0.0426(6) Uani 1 1 d . . . . .
N2 N 1.2536(3) 0.4382(2) 0.59012(7) 0.0438(6) Uani 1 1 d . . . . .
N3 N 0.2616(2) 1.01182(17) 0.24882(6) 0.0263(5) Uani 1 1 d . . . . .
N4 N 0.3242(3) 0.56266(19) 0.08516(7) 0.0349(5) Uani 1 1 d . . . . .
N5 N 0.1724(3) 0.57605(19) -0.06796(8) 0.0392(6) Uani 1 1 d . . . . .
C1 C 0.7624(2) 0.30806(18) 0.22745(7) 0.0176(5) Uani 1 1 d . . . . .
C2 C 0.7136(2) 0.19939(18) 0.20526(7) 0.0171(5) Uani 1 1 d . . . . .
C3 C 0.7752(3) 0.09712(19) 0.21293(7) 0.0205(5) Uani 1 1 d . . . . .
H3 H 0.847362 0.095364 0.232845 0.025 Uiso 1 1 calc R U . . .
C4 C 0.7322(3) -0.00246(19) 0.19171(7) 0.0232(5) Uani 1 1 d . . . . .
H4 H 0.773826 -0.072159 0.197720 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6287(3) -0.00203(19) 0.16165(7) 0.0209(5) Uani 1 1 d . . . . .
C6 C 0.5647(3) 0.10060(19) 0.15489(7) 0.0228(5) Uani 1 1 d . . . . .
H6 H 0.491950 0.102351 0.135158 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6057(3) 0.19996(19) 0.17648(7) 0.0198(5) Uani 1 1 d . . . . .
H7 H 0.560078 0.268607 0.171653 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5890(3) -0.1110(2) 0.13978(8) 0.0275(6) Uani 1 1 d . . . . .
H8 H 0.604521 -0.179182 0.153359 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5348(3) -0.1274(2) 0.10394(8) 0.0299(6) Uani 1 1 d . . . . .
H9 H 0.515008 -0.205340 0.095662 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5010(3) -0.0398(2) 0.07511(7) 0.0267(6) Uani 1 1 d . . . . .
C11 C 0.3704(3) -0.0489(2) 0.05505(8) 0.0290(6) Uani 1 1 d . . . . .
H11 H 0.307059 -0.112781 0.059001 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3315(3) 0.0342(2) 0.02936(7) 0.0298(6) Uani 1 1 d . . . . .
H12 H 0.240976 0.028131 0.016441 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4251(3) 0.1264(2) 0.02252(7) 0.0284(6) Uani 1 1 d . . . . .
C14 C 0.5586(3) 0.1319(2) 0.04094(8) 0.0332(6) Uani 1 1 d . . . . .
H14 H 0.624522 0.192647 0.035582 0.040 Uiso 1 1 calc R U . . .
C15 C 0.5959(3) 0.0501(2) 0.06688(8) 0.0316(6) Uani 1 1 d . . . . .
H15 H 0.687266 0.055156 0.079273 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3817(4) 0.2230(2) -0.00227(8) 0.0369(7) Uani 1 1 d . . . . .
C17 C 0.7875(2) 0.69328(18) 0.27868(6) 0.0154(4) Uani 1 1 d . . . . .
C18 C 0.8378(2) 0.80781(18) 0.29744(6) 0.0161(4) Uani 1 1 d . . . . .
C19 C 0.7554(3) 0.90155(19) 0.29383(7) 0.0192(5) Uani 1 1 d . . . . .
H19 H 0.669714 0.894399 0.278445 0.023 Uiso 1 1 calc R U . . .
C20 C 0.7984(3) 1.00542(19) 0.31272(7) 0.0220(5) Uani 1 1 d . . . . .
H20 H 0.743757 1.069836 0.309175 0.026 Uiso 1 1 calc R U . . .
C21 C 0.9207(3) 1.01654(19) 0.33680(7) 0.0215(5) Uani 1 1 d . . . . .
C22 C 1.0042(3) 0.92238(19) 0.33969(7) 0.0227(5) Uani 1 1 d . . . . .
H22 H 1.089056 0.928937 0.355421 0.027 Uiso 1 1 calc R U . . .
C23 C 0.9639(2) 0.81941(19) 0.31973(7) 0.0197(5) Uani 1 1 d . . . . .
H23 H 1.022566 0.756982 0.321324 0.024 Uiso 1 1 calc R U . . .
C24 C 0.9608(3) 1.1272(2) 0.35755(8) 0.0290(6) Uani 1 1 d . . . . .
H24 H 0.955078 1.195238 0.343214 0.035 Uiso 1 1 calc R U . . .
C25 C 1.0042(3) 1.1404(2) 0.39451(8) 0.0296(6) Uani 1 1 d . . . . .
H25 H 1.030305 1.216644 0.403714 0.036 Uiso 1 1 calc R U . . .
C26 C 1.0155(3) 1.0479(2) 0.42254(7) 0.0267(6) Uani 1 1 d . . . . .
C27 C 0.9066(3) 0.9646(2) 0.42593(8) 0.0360(7) Uani 1 1 d . . . . .
H27 H 0.821463 0.968786 0.410712 0.043 Uiso 1 1 calc R U . . .
C28 C 0.9210(3) 0.8760(2) 0.45112(9) 0.0407(7) Uani 1 1 d . . . . .
H28 H 0.845265 0.820644 0.453372 0.049 Uiso 1 1 calc R U . . .
C29 C 1.0456(4) 0.8671(2) 0.47326(8) 0.0356(7) Uani 1 1 d . . . . .
C30 C 1.1524(3) 0.9520(2) 0.47112(8) 0.0334(6) Uani 1 1 d . . . . .
H30 H 1.236941 0.948203 0.486635 0.040 Uiso 1 1 calc R U . . .
C31 C 1.1367(3) 1.0426(2) 0.44650(8) 0.0305(6) Uani 1 1 d . . . . .
H31 H 1.209380 1.101677 0.445966 0.037 Uiso 1 1 calc R U . . .
C32 C 1.0625(5) 0.7647(3) 0.49750(10) 0.0588(10) Uani 1 1 d . . . . .
C33 C 0.2905(2) 0.61639(17) 0.31097(6) 0.0162(5) Uani 1 1 d . . . . .
C34 C 0.3466(2) 0.69834(18) 0.34306(6) 0.0165(5) Uani 1 1 d . . . . .
C35 C 0.2731(3) 0.70688(19) 0.37554(7) 0.0209(5) Uani 1 1 d . . . . .
H35 H 0.187910 0.661858 0.377165 0.025 Uiso 1 1 calc R U . . .
C36 C 0.3239(3) 0.78125(19) 0.40573(7) 0.0227(5) Uani 1 1 d . . . . .
H36 H 0.275942 0.784080 0.428437 0.027 Uiso 1 1 calc R U . . .
C37 C 0.4452(3) 0.85156(18) 0.40266(7) 0.0203(5) Uani 1 1 d . . . . .
C38 C 0.5178(3) 0.84250(19) 0.36990(7) 0.0209(5) Uani 1 1 d . . . . .
H38 H 0.600921 0.889795 0.367755 0.025 Uiso 1 1 calc R U . . .
C39 C 0.4702(3) 0.76518(19) 0.34029(7) 0.0201(5) Uani 1 1 d . . . . .
H39 H 0.521792 0.758108 0.318352 0.024 Uiso 1 1 calc R U . . .
C40 C 0.4969(3) 0.9328(2) 0.43472(7) 0.0242(5) Uani 1 1 d . . . . .
H40 H 0.499728 0.902403 0.459666 0.029 Uiso 1 1 calc R U . . .
C41 C 0.5395(3) 1.0433(2) 0.43238(7) 0.0250(5) Uani 1 1 d . . . . .
H41 H 0.576725 1.080062 0.455715 0.030 Uiso 1 1 calc R U . . .
C42 C 0.5370(3) 1.11675(19) 0.39854(7) 0.0222(5) Uani 1 1 d . . . . .
C43 C 0.4353(3) 1.1036(2) 0.36778(7) 0.0244(5) Uani 1 1 d . . . . .
H43 H 0.365157 1.042244 0.367487 0.029 Uiso 1 1 calc R U . . .
C44 C 0.4360(3) 1.17934(19) 0.33769(7) 0.0231(5) Uani 1 1 d . . . . .
H44 H 0.366557 1.168883 0.317005 0.028 Uiso 1 1 calc R U . . .
C45 C 0.5373(3) 1.27049(19) 0.33754(7) 0.0202(5) Uani 1 1 d . . . . .
C46 C 0.6387(3) 1.2831(2) 0.36806(7) 0.0256(5) Uani 1 1 d . . . . .
H46 H 0.709032 1.344314 0.368351 0.031 Uiso 1 1 calc R U . . .
C47 C 0.6381(3) 1.2075(2) 0.39794(7) 0.0264(6) Uani 1 1 d . . . . .
H47 H 0.708186 1.217822 0.418471 0.032 Uiso 1 1 calc R U . . .
C48 C 0.5356(2) 1.35617(19) 0.30633(7) 0.0195(5) Uani 1 1 d . . . . .
C49 C 1.2565(2) 0.38399(18) 0.19669(6) 0.0161(5) Uani 1 1 d . . . . .
C50 C 1.1970(2) 0.30389(18) 0.16447(6) 0.0160(4) Uani 1 1 d . . . . .
C51 C 1.0711(2) 0.23918(18) 0.16779(7) 0.0188(5) Uani 1 1 d . . . . .
H51 H 1.020387 0.249178 0.189758 0.023 Uiso 1 1 calc R U . . .
C52 C 1.0200(3) 0.16035(19) 0.13903(7) 0.0210(5) Uani 1 1 d . . . . .
H52 H 0.936053 0.114820 0.141890 0.025 Uiso 1 1 calc R U . . .
C53 C 1.0904(3) 0.14724(18) 0.10606(7) 0.0190(5) Uani 1 1 d . . . . .
C54 C 1.2134(3) 0.21530(19) 0.10229(7) 0.0215(5) Uani 1 1 d . . . . .
H54 H 1.260551 0.209413 0.079504 0.026 Uiso 1 1 calc R U . . .
C55 C 1.2674(3) 0.29124(19) 0.13145(7) 0.0196(5) Uani 1 1 d . . . . .
H55 H 1.352888 0.334958 0.128907 0.024 Uiso 1 1 calc R U . . .
C56 C 1.0315(3) 0.06824(19) 0.07414(7) 0.0229(5) Uani 1 1 d . . . . .
H56 H 1.024238 0.100519 0.049487 0.027 Uiso 1 1 calc R U . . .
C57 C 0.9874(3) -0.0426(2) 0.07593(7) 0.0238(5) Uani 1 1 d . . . . .
H57 H 0.942847 -0.075994 0.052865 0.029 Uiso 1 1 calc R U . . .
C58 C 0.9978(3) -0.12126(19) 0.10851(7) 0.0217(5) Uani 1 1 d . . . . .
C59 C 0.8989(3) -0.2136(2) 0.10931(7) 0.0237(5) Uani 1 1 d . . . . .
H59 H 0.825412 -0.222539 0.089668 0.028 Uiso 1 1 calc R U . . .
C60 C 0.9057(3) -0.2927(2) 0.13820(7) 0.0233(5) Uani 1 1 d . . . . .
H60 H 0.837022 -0.355174 0.138195 0.028 Uiso 1 1 calc R U . . .
C61 C 1.0130(3) -0.28099(19) 0.16734(7) 0.0206(5) Uani 1 1 d . . . . .
C62 C 1.1127(3) -0.18932(19) 0.16647(7) 0.0233(5) Uani 1 1 d . . . . .
H62 H 1.186689 -0.180734 0.185991 0.028 Uiso 1 1 calc R U . . .
C63 C 1.1057(3) -0.1101(2) 0.13747(7) 0.0243(5) Uani 1 1 d . . . . .
H63 H 1.174734 -0.048001 0.137328 0.029 Uiso 1 1 calc R U . . .
C64 C 1.0213(2) -0.36771(18) 0.19831(7) 0.0171(5) Uani 1 1 d . . . . .
C65 C 1.2559(4) 0.3712(3) 0.40102(10) 0.0502(9) Uani 1 1 d . . . . .
H65 H 1.302550 0.307118 0.392489 0.060 Uiso 1 1 calc R U . . .
C66 C 1.2225(4) 0.5053(3) 0.45307(10) 0.0545(10) Uani 1 1 d . . . . .
H66A H 1.165816 0.481222 0.473959 0.082 Uiso 1 1 calc R U . . .
H66B H 1.163561 0.539894 0.433088 0.082 Uiso 1 1 calc R U . . .
H66C H 1.297020 0.561997 0.462925 0.082 Uiso 1 1 calc R U . . .
C67 C 1.3717(4) 0.3431(3) 0.46360(11) 0.0578(9) Uani 1 1 d . . . . .
H67A H 1.449376 0.394712 0.474711 0.087 Uiso 1 1 calc R U . . .
H67B H 1.408460 0.279030 0.449788 0.087 Uiso 1 1 calc R U . . .
H67C H 1.316626 0.313018 0.484067 0.087 Uiso 1 1 calc R U . . .
C68 C 1.1890(5) 0.5082(3) 0.56719(11) 0.0631(11) Uani 1 1 d . . . . .
H68 H 1.091082 0.511536 0.568247 0.076 Uiso 1 1 calc R U . . .
C69 C 1.4025(5) 0.4340(4) 0.59146(15) 0.0894(17) Uani 1 1 d . . . . .
H69A H 1.425879 0.358503 0.581857 0.134 Uiso 1 1 calc R U . . .
H69B H 1.441710 0.446298 0.617932 0.134 Uiso 1 1 calc R U . . .
H69C H 1.441557 0.494226 0.575495 0.134 Uiso 1 1 calc R U . . .
C70 C 1.1827(4) 0.3668(3) 0.61667(11) 0.0621(10) Uani 1 1 d . . . . .
H70A H 1.218557 0.388796 0.642876 0.093 Uiso 1 1 calc R U . . .
H70B H 1.198895 0.285943 0.611501 0.093 Uiso 1 1 calc R U . . .
H70C H 1.082334 0.377146 0.613697 0.093 Uiso 1 1 calc R U . . .
C71 C 0.4105(3) 0.5850(2) 0.11615(8) 0.0342(6) Uani 1 1 d . . . . .
H71 H 0.378790 0.629452 0.136429 0.041 Uiso 1 1 calc R U . . .
C72 C 0.3624(4) 0.4915(3) 0.05356(9) 0.0433(8) Uani 1 1 d . . . . .
H72A H 0.387814 0.540542 0.032451 0.065 Uiso 1 1 calc R U . . .
H72B H 0.283154 0.437891 0.044833 0.065 Uiso 1 1 calc R U . . .
H72C H 0.442133 0.447898 0.062053 0.065 Uiso 1 1 calc R U . . .
C73 C 0.1902(5) 0.6116(4) 0.08131(14) 0.0877(16) Uani 1 1 d . . . . .
H73A H 0.115793 0.549781 0.080624 0.132 Uiso 1 1 calc R U . . .
H73B H 0.182315 0.654244 0.057552 0.132 Uiso 1 1 calc R U . . .
H73C H 0.181379 0.663977 0.103149 0.132 Uiso 1 1 calc R U . . .
C74 C 0.3016(3) 0.9106(2) 0.25933(8) 0.0335(6) Uani 1 1 d . . . . .
H74 H 0.236410 0.860566 0.271057 0.040 Uiso 1 1 calc R U . . .
C75 C 0.3538(3) 1.0893(2) 0.22877(9) 0.0414(7) Uani 1 1 d . . . . .
H75A H 0.449211 1.064738 0.231919 0.062 Uiso 1 1 calc R U . . .
H75B H 0.351605 1.167725 0.239354 0.062 Uiso 1 1 calc R U . . .
H75C H 0.322723 1.087819 0.201496 0.062 Uiso 1 1 calc R U . . .
C76 C 0.1178(3) 1.0419(3) 0.24975(10) 0.0452(8) Uani 1 1 d . . . . .
H76A H 0.074849 1.043098 0.223560 0.068 Uiso 1 1 calc R U . . .
H76B H 0.115611 1.118055 0.262047 0.068 Uiso 1 1 calc R U . . .
H76C H 0.065906 0.984690 0.264281 0.068 Uiso 1 1 calc R U . . .
C77 C 0.2101(3) 0.4734(2) -0.05695(9) 0.0355(7) Uani 1 1 d . . . . .
H77 H 0.278021 0.438136 -0.070747 0.043 Uiso 1 1 calc R U . . .
C78 C 0.2217(4) 0.6278(3) -0.10246(10) 0.0558(9) Uani 1 1 d . . . . .
H78A H 0.298633 0.585440 -0.111202 0.084 Uiso 1 1 calc R U . . .
H78B H 0.254490 0.708259 -0.096807 0.084 Uiso 1 1 calc R U . . .
H78C H 0.145176 0.624506 -0.122552 0.084 Uiso 1 1 calc R U . . .
C79 C 0.0736(4) 0.6369(3) -0.04650(13) 0.0637(11) Uani 1 1 d . . . . .
H79A H -0.008670 0.650817 -0.063446 0.096 Uiso 1 1 calc R U . . .
H79B H 0.118241 0.710619 -0.036506 0.096 Uiso 1 1 calc R U . . .
H79C H 0.045178 0.590027 -0.025165 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.3384(16) . ?
Tb1 O4 2.2990(15) . ?
Tb1 O6 2.3242(16) 1_655 ?
Tb1 O7 2.2818(16) . ?
Tb1 O9 2.4656(16) . ?
Tb1 O10 2.4637(17) . ?
Tb1 O19 2.5003(16) 1_565 ?
Tb1 O20 2.4716(16) 1_565 ?
Tb1 C64 2.854(2) 1_565 ?
Tb2 O2 2.2886(15) . ?
Tb2 O3 2.3158(15) . ?
Tb2 O5 2.3141(16) . ?
Tb2 O8 2.3450(16) 1_455 ?
Tb2 O11 2.4174(17) . ?
Tb2 O12 2.4284(15) . ?
Tb2 O17 2.4741(16) 1_545 ?
Tb2 O18 2.5388(16) 1_545 ?
Tb2 C48 2.876(2) 1_545 ?
O1 C1 1.263(3) . ?
O2 C1 1.253(3) . ?
O3 C17 1.254(3) . ?
O4 C17 1.258(3) . ?
O5 C33 1.254(3) . ?
O6 C33 1.260(3) . ?
O7 C49 1.255(3) . ?
O8 C49 1.263(3) . ?
O9 H9A 0.8703 . ?
O9 H9B 0.8706 . ?
O10 H10A 0.8699 . ?
O10 H10B 0.8700 . ?
O11 H11A 0.8705 . ?
O11 H11B 0.8705 . ?
O12 H12A 0.8753 . ?
O12 H12B 0.8754 . ?
O13 H13 0.8400 . ?
O13 C16 1.321(4) . ?
O14 C16 1.206(4) . ?
O15 C32 1.208(5) . ?
O16 H16 0.8400 . ?
O16 C32 1.322(5) . ?
O17 C48 1.268(3) . ?
O18 C48 1.268(3) . ?
O19 C64 1.266(3) . ?
O20 C64 1.269(3) . ?
O21 C65 1.231(4) . ?
O22 C68 1.172(5) . ?
O23 C74 1.235(3) . ?
O24 C71 1.231(4) . ?
O25 C77 1.229(4) . ?
N1 C65 1.326(4) . ?
N1 C66 1.445(4) . ?
N1 C67 1.457(4) . ?
N2 C68 1.312(5) . ?
N2 C69 1.435(5) . ?
N2 C70 1.440(4) . ?
N3 C74 1.317(3) . ?
N3 C75 1.453(4) . ?
N3 C76 1.453(3) . ?
N4 C71 1.329(4) . ?
N4 C72 1.452(4) . ?
N4 C73 1.444(4) . ?
N5 C77 1.329(3) . ?
N5 C78 1.460(4) . ?
N5 C79 1.463(4) . ?
C1 C2 1.501(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.396(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(3) . ?
C5 C6 1.397(3) . ?
C5 C8 1.481(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.330(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.486(4) . ?
C10 C11 1.392(4) . ?
C10 C15 1.393(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(4) . ?
C13 C14 1.393(4) . ?
C13 C16 1.500(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9500 . ?
C17 C18 1.508(3) . ?
C18 C19 1.395(3) . ?
C18 C23 1.393(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(3) . ?
C21 C22 1.403(3) . ?
C21 C24 1.481(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.334(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.478(4) . ?
C26 C27 1.395(4) . ?
C26 C31 1.393(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(5) . ?
C29 C30 1.386(4) . ?
C29 C32 1.491(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(4) . ?
C31 H31 0.9500 . ?
C33 C34 1.505(3) . ?
C34 C35 1.388(3) . ?
C34 C39 1.390(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(3) . ?
C37 C38 1.392(3) . ?
C37 C40 1.488(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.331(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.478(3) . ?
C42 C43 1.402(3) . ?
C42 C47 1.390(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(3) . ?
C45 C46 1.393(3) . ?
C45 C48 1.497(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(3) . ?
C47 H47 0.9500 . ?
C49 C50 1.504(3) . ?
C50 C51 1.399(3) . ?
C50 C55 1.393(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(3) . ?
C53 C54 1.398(3) . ?
C53 C56 1.487(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.337(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.482(3) . ?
C58 C59 1.390(3) . ?
C58 C63 1.397(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.397(3) . ?
C61 C62 1.391(3) . ?
C61 C64 1.501(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.389(3) . ?
C63 H63 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 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 Tb1 O9 82.54(6) . . ?
O1 Tb1 O10 74.84(6) . . ?
O1 Tb1 O19 81.85(5) . 1_565 ?
O1 Tb1 O20 132.18(6) . 1_565 ?
O1 Tb1 C64 107.48(6) . 1_565 ?
O4 Tb1 O1 105.38(6) . . ?
O4 Tb1 O6 79.80(6) . 1_655 ?
O4 Tb1 O9 136.33(6) . . ?
O4 Tb1 O10 72.71(6) . . ?
O4 Tb1 O19 74.80(6) . 1_565 ?
O4 Tb1 O20 78.56(6) . 1_565 ?
O4 Tb1 C64 73.98(6) . 1_565 ?
O6 Tb1 O1 149.97(6) 1_655 . ?
O6 Tb1 O9 74.42(6) 1_655 . ?
O6 Tb1 O10 78.79(6) 1_655 . ?
O6 Tb1 O19 127.39(5) 1_655 1_565 ?
O6 Tb1 O20 77.78(6) 1_655 1_565 ?
O6 Tb1 C64 102.39(6) 1_655 1_565 ?
O7 Tb1 O1 83.74(6) . . ?
O7 Tb1 O4 151.90(6) . . ?
O7 Tb1 O6 105.76(6) . 1_655 ?
O7 Tb1 O9 70.43(6) . . ?
O7 Tb1 O10 135.21(6) . . ?
O7 Tb1 O19 80.45(6) . 1_565 ?
O7 Tb1 O20 75.90(6) . 1_565 ?
O7 Tb1 C64 77.93(6) . 1_565 ?
O9 Tb1 O19 148.20(5) . 1_565 ?
O9 Tb1 O20 127.69(5) . 1_565 ?
O9 Tb1 C64 145.60(6) . 1_565 ?
O10 Tb1 O9 68.14(6) . . ?
O10 Tb1 O19 132.73(6) . 1_565 ?
O10 Tb1 O20 145.56(6) . 1_565 ?
O10 Tb1 C64 145.88(6) . 1_565 ?
O19 Tb1 C64 26.31(6) 1_565 1_565 ?
O20 Tb1 O19 52.59(5) 1_565 1_565 ?
O20 Tb1 C64 26.33(6) 1_565 1_565 ?
O2 Tb2 O3 105.79(6) . . ?
O2 Tb2 O5 148.33(6) . . ?
O2 Tb2 O8 83.81(6) . 1_455 ?
O2 Tb2 O11 71.10(6) . . ?
O2 Tb2 O12 138.40(6) . . ?
O2 Tb2 O17 78.29(6) . 1_545 ?
O2 Tb2 O18 73.26(6) . 1_545 ?
O2 Tb2 C48 74.13(6) . 1_545 ?
O3 Tb2 O8 149.17(6) . 1_455 ?
O3 Tb2 O11 74.70(6) . . ?
O3 Tb2 O12 78.71(6) . . ?
O3 Tb2 O17 129.60(6) . 1_545 ?
O3 Tb2 O18 80.23(5) . 1_545 ?
O3 Tb2 C48 105.15(6) . 1_545 ?
O5 Tb2 O3 82.46(6) . . ?
O5 Tb2 O8 104.89(6) . 1_455 ?
O5 Tb2 O11 139.72(6) . . ?
O5 Tb2 O12 72.80(6) . . ?
O5 Tb2 O17 73.35(5) . 1_545 ?
O5 Tb2 O18 78.31(6) . 1_545 ?
O5 Tb2 C48 74.20(6) . 1_545 ?
O8 Tb2 O11 81.26(6) 1_455 . ?
O8 Tb2 O12 75.21(6) 1_455 . ?
O8 Tb2 O17 80.69(6) 1_455 1_545 ?
O8 Tb2 O18 130.40(5) 1_455 1_545 ?
O8 Tb2 C48 105.67(6) 1_455 1_545 ?
O11 Tb2 O12 70.50(6) . . ?
O11 Tb2 O17 145.82(5) . 1_545 ?
O11 Tb2 O18 128.10(6) . 1_545 ?
O11 Tb2 C48 143.55(6) . 1_545 ?
O12 Tb2 O17 131.14(6) . 1_545 ?
O12 Tb2 O18 146.07(5) . 1_545 ?
O12 Tb2 C48 145.92(6) . 1_545 ?
O17 Tb2 O18 52.22(5) 1_545 1_545 ?
O17 Tb2 C48 26.07(6) 1_545 1_545 ?
O18 Tb2 C48 26.16(6) 1_545 1_545 ?
C1 O1 Tb1 128.42(14) . . ?
C1 O2 Tb2 167.66(16) . . ?
C17 O3 Tb2 131.03(14) . . ?
C17 O4 Tb1 173.97(16) . . ?
C33 O5 Tb2 177.01(15) . . ?
C33 O6 Tb1 128.84(14) . 1_455 ?
C49 O7 Tb1 164.26(15) . . ?
C49 O8 Tb2 127.55(15) . 1_655 ?
Tb1 O9 H9A 109.4 . . ?
Tb1 O9 H9B 109.2 . . ?
H9A O9 H9B 104.5 . . ?
Tb1 O10 H10A 118.6 . . ?
Tb1 O10 H10B 118.1 . . ?
H10A O10 H10B 104.5 . . ?
Tb2 O11 H11A 109.4 . . ?
Tb2 O11 H11B 109.5 . . ?
H11A O11 H11B 104.5 . . ?
Tb2 O12 H12A 109.6 . . ?
Tb2 O12 H12B 109.7 . . ?
H12A O12 H12B 104.2 . . ?
C16 O13 H13 109.5 . . ?
C32 O16 H16 109.5 . . ?
C48 O17 Tb2 94.93(14) . 1_565 ?
C48 O18 Tb2 91.91(14) . 1_565 ?
C64 O19 Tb1 92.64(13) . 1_545 ?
C64 O20 Tb1 93.90(13) . 1_545 ?
C65 N1 C66 122.3(3) . . ?
C65 N1 C67 121.3(3) . . ?
C66 N1 C67 116.4(3) . . ?
C68 N2 C69 120.8(3) . . ?
C68 N2 C70 123.0(4) . . ?
C69 N2 C70 116.1(3) . . ?
C74 N3 C75 120.3(2) . . ?
C74 N3 C76 122.1(2) . . ?
C75 N3 C76 116.5(2) . . ?
C71 N4 C72 121.6(3) . . ?
C71 N4 C73 120.8(3) . . ?
C73 N4 C72 117.6(3) . . ?
C77 N5 C78 121.4(3) . . ?
C77 N5 C79 120.1(3) . . ?
C78 N5 C79 118.5(3) . . ?
O1 C1 C2 117.62(19) . . ?
O2 C1 O1 124.0(2) . . ?
O2 C1 C2 118.3(2) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 C7 119.1(2) . . ?
C7 C2 C1 120.3(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C8 118.4(2) . . ?
C6 C5 C4 117.9(2) . . ?
C6 C5 C8 123.7(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C5 C8 H8 115.2 . . ?
C9 C8 C5 129.5(2) . . ?
C9 C8 H8 115.2 . . ?
C8 C9 H9 115.7 . . ?
C8 C9 C10 128.6(2) . . ?
C10 C9 H9 115.7 . . ?
C11 C10 C9 118.9(2) . . ?
C11 C10 C15 118.6(2) . . ?
C15 C10 C9 122.6(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 119.1(2) . . ?
C12 C13 C16 121.1(3) . . ?
C14 C13 C16 119.7(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
O13 C16 C13 112.9(3) . . ?
O14 C16 O13 124.1(3) . . ?
O14 C16 C13 122.9(3) . . ?
O3 C17 O4 124.4(2) . . ?
O3 C17 C18 116.73(19) . . ?
O4 C17 C18 118.8(2) . . ?
C19 C18 C17 120.1(2) . . ?
C23 C18 C17 120.31(19) . . ?
C23 C18 C19 119.6(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 118.4(2) . . ?
C20 C21 C24 119.6(2) . . ?
C22 C21 C24 122.0(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 120.1(2) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C21 C24 H24 117.0 . . ?
C25 C24 C21 126.1(2) . . ?
C25 C24 H24 117.0 . . ?
C24 C25 H25 116.8 . . ?
C24 C25 C26 126.4(2) . . ?
C26 C25 H25 116.8 . . ?
C27 C26 C25 121.5(3) . . ?
C31 C26 C25 120.2(2) . . ?
C31 C26 C27 118.3(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C32 119.2(3) . . ?
C30 C29 C28 118.9(3) . . ?
C30 C29 C32 121.8(3) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(3) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.7(3) . . ?
C30 C31 H31 119.6 . . ?
O15 C32 O16 123.8(3) . . ?
O15 C32 C29 122.9(4) . . ?
O16 C32 C29 113.2(3) . . ?
O5 C33 O6 124.3(2) . . ?
O5 C33 C34 119.0(2) . . ?
O6 C33 C34 116.68(19) . . ?
C35 C34 C33 119.3(2) . . ?
C35 C34 C39 120.2(2) . . ?
C39 C34 C33 120.6(2) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(2) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C40 119.6(2) . . ?
C38 C37 C36 119.2(2) . . ?
C38 C37 C40 121.1(2) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 120.9(2) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 C38 119.4(2) . . ?
C34 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C37 C40 H40 116.3 . . ?
C41 C40 C37 127.3(2) . . ?
C41 C40 H40 116.3 . . ?
C40 C41 H41 115.5 . . ?
C40 C41 C42 129.0(2) . . ?
C42 C41 H41 115.5 . . ?
C43 C42 C41 124.0(2) . . ?
C47 C42 C41 118.0(2) . . ?
C47 C42 C43 118.0(2) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(2) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.7(2) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C48 121.5(2) . . ?
C46 C45 C44 118.4(2) . . ?
C46 C45 C48 120.1(2) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(2) . . ?
C47 C46 H46 119.6 . . ?
C42 C47 H47 119.3 . . ?
C46 C47 C42 121.3(2) . . ?
C46 C47 H47 119.3 . . ?
O17 C48 Tb2 59.00(12) . 1_565 ?
O17 C48 O18 120.9(2) . . ?
O17 C48 C45 119.3(2) . . ?
O18 C48 Tb2 61.93(12) . 1_565 ?
O18 C48 C45 119.8(2) . . ?
C45 C48 Tb2 178.30(17) . 1_565 ?
O7 C49 O8 124.1(2) . . ?
O7 C49 C50 118.3(2) . . ?
O8 C49 C50 117.6(2) . . ?
C51 C50 C49 120.0(2) . . ?
C55 C50 C49 120.8(2) . . ?
C55 C50 C51 119.2(2) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.1(2) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.8(2) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 C54 118.8(2) . . ?
C52 C53 C56 120.9(2) . . ?
C54 C53 C56 120.2(2) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.7(2) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 H55 119.8 . . ?
C54 C55 C50 120.4(2) . . ?
C54 C55 H55 119.8 . . ?
C53 C56 H56 116.0 . . ?
C57 C56 C53 127.9(2) . . ?
C57 C56 H56 116.0 . . ?
C56 C57 H57 115.2 . . ?
C56 C57 C58 129.7(2) . . ?
C58 C57 H57 115.2 . . ?
C59 C58 C57 118.4(2) . . ?
C59 C58 C63 118.5(2) . . ?
C63 C58 C57 123.1(2) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.3(2) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(2) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 C64 120.2(2) . . ?
C62 C61 C60 118.7(2) . . ?
C62 C61 C64 121.1(2) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 120.9(2) . . ?
C63 C62 H62 119.5 . . ?
C58 C63 H63 119.8 . . ?
C62 C63 C58 120.4(2) . . ?
C62 C63 H63 119.8 . . ?
O19 C64 Tb1 61.06(11) . 1_545 ?
O19 C64 O20 120.7(2) . . ?
O19 C64 C61 120.1(2) . . ?
O20 C64 Tb1 59.76(11) . 1_545 ?
O20 C64 C61 119.2(2) . . ?
C61 C64 Tb1 174.95(15) . 1_545 ?
O21 C65 N1 125.5(3) . . ?
O21 C65 H65 117.3 . . ?
N1 C65 H65 117.3 . . ?
N1 C66 H66A 109.5 . . ?
N1 C66 H66B 109.5 . . ?
N1 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N1 C67 H67A 109.5 . . ?
N1 C67 H67B 109.5 . . ?
N1 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O22 C68 N2 123.7(5) . . ?
O22 C68 H68 118.1 . . ?
N2 C68 H68 118.1 . . ?
N2 C69 H69A 109.5 . . ?
N2 C69 H69B 109.5 . . ?
N2 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N2 C70 H70A 109.5 . . ?
N2 C70 H70B 109.5 . . ?
N2 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O24 C71 N4 123.8(3) . . ?
O24 C71 H71 118.1 . . ?
N4 C71 H71 118.1 . . ?
N4 C72 H72A 109.5 . . ?
N4 C72 H72B 109.5 . . ?
N4 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N4 C73 H73A 109.5 . . ?
N4 C73 H73B 109.5 . . ?
N4 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O23 C74 N3 124.5(3) . . ?
O23 C74 H74 117.8 . . ?
N3 C74 H74 117.8 . . ?
N3 C75 H75A 109.5 . . ?
N3 C75 H75B 109.5 . . ?
N3 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N3 C76 H76A 109.5 . . ?
N3 C76 H76B 109.5 . . ?
N3 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O25 C77 N5 124.3(3) . . ?
O25 C77 H77 117.8 . . ?
N5 C77 H77 117.8 . . ?
N5 C78 H78A 109.5 . . ?
N5 C78 H78B 109.5 . . ?
N5 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N5 C79 H79A 109.5 . . ?
N5 C79 H79B 109.5 . . ?
N5 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C1 O2 -20.1(3) . . . . ?
Tb1 O1 C1 C2 158.10(15) . . . . ?
Tb1 O6 C33 O5 -5.7(3) 1_455 . . . ?
Tb1 O6 C33 C34 174.25(13) 1_455 . . . ?
Tb1 O7 C49 O8 91.8(6) . . . . ?
Tb1 O7 C49 C50 -89.8(6) . . . . ?
Tb1 O19 C64 O20 4.6(2) 1_545 . . . ?
Tb1 O19 C64 C61 -174.35(18) 1_545 . . . ?
Tb1 O20 C64 O19 -4.7(2) 1_545 . . . ?
Tb1 O20 C64 C61 174.30(17) 1_545 . . . ?
Tb2 O2 C1 O1 -76.4(8) . . . . ?
Tb2 O2 C1 C2 105.4(7) . . . . ?
Tb2 O3 C17 O4 4.6(3) . . . . ?
Tb2 O3 C17 C18 -172.92(14) . . . . ?
Tb2 O8 C49 O7 13.1(3) 1_655 . . . ?
Tb2 O8 C49 C50 -165.35(13) 1_655 . . . ?
Tb2 O17 C48 O18 0.0(2) 1_565 . . . ?
Tb2 O17 C48 C45 -179.96(17) 1_565 . . . ?
Tb2 O18 C48 O17 0.0(2) 1_565 . . . ?
Tb2 O18 C48 C45 179.96(18) 1_565 . . . ?
O1 C1 C2 C3 24.7(3) . . . . ?
O1 C1 C2 C7 -155.1(2) . . . . ?
O2 C1 C2 C3 -157.0(2) . . . . ?
O2 C1 C2 C7 23.2(3) . . . . ?
O3 C17 C18 C19 -17.8(3) . . . . ?
O3 C17 C18 C23 159.5(2) . . . . ?
O4 C17 C18 C19 164.5(2) . . . . ?
O4 C17 C18 C23 -18.2(3) . . . . ?
O5 C33 C34 C35 -155.6(2) . . . . ?
O5 C33 C34 C39 24.6(3) . . . . ?
O6 C33 C34 C35 24.5(3) . . . . ?
O6 C33 C34 C39 -155.3(2) . . . . ?
O7 C49 C50 C51 -11.0(3) . . . . ?
O7 C49 C50 C55 170.4(2) . . . . ?
O8 C49 C50 C51 167.6(2) . . . . ?
O8 C49 C50 C55 -11.1(3) . . . . ?
C1 C2 C3 C4 -178.4(2) . . . . ?
C1 C2 C7 C6 177.2(2) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C2 C7 C6 -2.6(4) . . . . ?
C3 C4 C5 C6 -3.2(4) . . . . ?
C3 C4 C5 C8 179.1(2) . . . . ?
C4 C5 C6 C7 2.1(4) . . . . ?
C4 C5 C8 C9 -154.0(3) . . . . ?
C5 C6 C7 C2 0.8(4) . . . . ?
C5 C8 C9 C10 1.4(5) . . . . ?
C6 C5 C8 C9 28.5(5) . . . . ?
C7 C2 C3 C4 1.4(4) . . . . ?
C8 C5 C6 C7 179.6(2) . . . . ?
C8 C9 C10 C11 -131.3(3) . . . . ?
C8 C9 C10 C15 49.8(4) . . . . ?
C9 C10 C11 C12 176.5(2) . . . . ?
C9 C10 C15 C14 -177.6(2) . . . . ?
C10 C11 C12 C13 1.9(4) . . . . ?
C11 C10 C15 C14 3.5(4) . . . . ?
C11 C12 C13 C14 1.8(4) . . . . ?
C11 C12 C13 C16 -174.3(2) . . . . ?
C12 C13 C14 C15 -2.8(4) . . . . ?
C12 C13 C16 O13 15.9(4) . . . . ?
C12 C13 C16 O14 -166.8(3) . . . . ?
C13 C14 C15 C10 0.2(4) . . . . ?
C14 C13 C16 O13 -160.1(2) . . . . ?
C14 C13 C16 O14 17.1(4) . . . . ?
C15 C10 C11 C12 -4.5(4) . . . . ?
C16 C13 C14 C15 173.3(2) . . . . ?
C17 C18 C19 C20 176.7(2) . . . . ?
C17 C18 C23 C22 -174.4(2) . . . . ?
C18 C19 C20 C21 -2.9(4) . . . . ?
C19 C18 C23 C22 3.0(3) . . . . ?
C19 C20 C21 C22 4.0(4) . . . . ?
C19 C20 C21 C24 -177.8(2) . . . . ?
C20 C21 C22 C23 -1.6(4) . . . . ?
C20 C21 C24 C25 133.8(3) . . . . ?
C21 C22 C23 C18 -1.8(4) . . . . ?
C21 C24 C25 C26 -2.7(5) . . . . ?
C22 C21 C24 C25 -48.0(4) . . . . ?
C23 C18 C19 C20 -0.7(3) . . . . ?
C24 C21 C22 C23 -179.8(2) . . . . ?
C24 C25 C26 C27 -48.3(4) . . . . ?
C24 C25 C26 C31 132.0(3) . . . . ?
C25 C26 C27 C28 177.3(3) . . . . ?
C25 C26 C31 C30 -175.7(2) . . . . ?
C26 C27 C28 C29 -1.0(4) . . . . ?
C27 C26 C31 C30 4.6(4) . . . . ?
C27 C28 C29 C30 3.4(4) . . . . ?
C27 C28 C29 C32 -174.4(3) . . . . ?
C28 C29 C30 C31 -1.8(4) . . . . ?
C28 C29 C32 O15 -11.5(5) . . . . ?
C28 C29 C32 O16 166.6(3) . . . . ?
C29 C30 C31 C26 -2.2(4) . . . . ?
C30 C29 C32 O15 170.8(3) . . . . ?
C30 C29 C32 O16 -11.2(4) . . . . ?
C31 C26 C27 C28 -3.0(4) . . . . ?
C32 C29 C30 C31 175.9(3) . . . . ?
C33 C34 C35 C36 179.3(2) . . . . ?
C33 C34 C39 C38 178.3(2) . . . . ?
C34 C35 C36 C37 3.2(4) . . . . ?
C35 C34 C39 C38 -1.5(3) . . . . ?
C35 C36 C37 C38 -2.9(3) . . . . ?
C35 C36 C37 C40 178.5(2) . . . . ?
C36 C37 C38 C39 0.5(3) . . . . ?
C36 C37 C40 C41 -133.3(3) . . . . ?
C37 C38 C39 C34 1.7(3) . . . . ?
C37 C40 C41 C42 5.3(5) . . . . ?
C38 C37 C40 C41 48.2(4) . . . . ?
C39 C34 C35 C36 -0.9(3) . . . . ?
C40 C37 C38 C39 179.0(2) . . . . ?
C40 C41 C42 C43 31.7(4) . . . . ?
C40 C41 C42 C47 -151.2(3) . . . . ?
C41 C42 C43 C44 177.0(2) . . . . ?
C41 C42 C47 C46 -177.0(2) . . . . ?
C42 C43 C44 C45 -0.4(4) . . . . ?
C43 C42 C47 C46 0.2(4) . . . . ?
C43 C44 C45 C46 0.6(4) . . . . ?
C43 C44 C45 C48 -177.0(2) . . . . ?
C44 C45 C46 C47 -0.5(4) . . . . ?
C44 C45 C48 O17 -1.3(3) . . . . ?
C44 C45 C48 O18 178.7(2) . . . . ?
C45 C46 C47 C42 0.1(4) . . . . ?
C46 C45 C48 O17 -178.9(2) . . . . ?
C46 C45 C48 O18 1.1(3) . . . . ?
C47 C42 C43 C44 -0.1(4) . . . . ?
C48 C45 C46 C47 177.2(2) . . . . ?
C49 C50 C51 C52 -176.3(2) . . . . ?
C49 C50 C55 C54 178.5(2) . . . . ?
C50 C51 C52 C53 -2.2(3) . . . . ?
C51 C50 C55 C54 -0.2(3) . . . . ?
C51 C52 C53 C54 -0.2(3) . . . . ?
C51 C52 C53 C56 -176.1(2) . . . . ?
C52 C53 C54 C55 2.5(3) . . . . ?
C52 C53 C56 C57 -52.4(4) . . . . ?
C53 C54 C55 C50 -2.3(3) . . . . ?
C53 C56 C57 C58 -7.2(5) . . . . ?
C54 C53 C56 C57 131.8(3) . . . . ?
C55 C50 C51 C52 2.4(3) . . . . ?
C56 C53 C54 C55 178.4(2) . . . . ?
C56 C57 C58 C59 153.5(3) . . . . ?
C56 C57 C58 C63 -29.6(4) . . . . ?
C57 C58 C59 C60 177.6(2) . . . . ?
C57 C58 C63 C62 -177.4(2) . . . . ?
C58 C59 C60 C61 0.0(4) . . . . ?
C59 C58 C63 C62 -0.5(4) . . . . ?
C59 C60 C61 C62 -0.5(4) . . . . ?
C59 C60 C61 C64 -179.1(2) . . . . ?
C60 C61 C62 C63 0.5(4) . . . . ?
C60 C61 C64 O19 1.4(3) . . . . ?
C60 C61 C64 O20 -177.6(2) . . . . ?
C61 C62 C63 C58 0.0(4) . . . . ?
C62 C61 C64 O19 -177.2(2) . . . . ?
C62 C61 C64 O20 3.8(3) . . . . ?
C63 C58 C59 C60 0.5(4) . . . . ?
C64 C61 C62 C63 179.1(2) . . . . ?
C66 N1 C65 O21 -2.2(5) . . . . ?
C67 N1 C65 O21 174.7(3) . . . . ?
C69 N2 C68 O22 3.6(6) . . . . ?
C70 N2 C68 O22 179.9(4) . . . . ?
C72 N4 C71 O24 2.5(4) . . . . ?
C73 N4 C71 O24 -175.6(3) . . . . ?
C75 N3 C74 O23 3.6(4) . . . . ?
C76 N3 C74 O23 171.3(3) . . . . ?
C78 N5 C77 O25 -173.6(3) . . . . ?
C79 N5 C77 O25 3.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.641
_oxdiff_exptl_absorpt_empirical_full_min 0.724
####################################################################### 
# 
# 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_lrh_365_r16_3d
_database_code_depnum_ccdc_archive 'CCDC 2088049'
loop_
_audit_author_name
_audit_author_address
'Lucy Hunter'
;Newcastle University 
United Kingdom
;
_audit_update_record             
;
2023-02-10 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H43 Gd2 N O16, C3 H7 N O, [+ solvents]'
_chemical_formula_sum            'C54 H50 Gd2 N2 O17'
_chemical_formula_weight         1313.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Gd Gd -8.8380 11.9157 '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'

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

_cell_length_a                   9.7244(6)
_cell_length_b                   13.8269(8)
_cell_length_c                   22.6816(14)
_cell_angle_alpha                83.161(4)
_cell_angle_beta                 79.170(4)
_cell_angle_gamma                84.514(4)
_cell_volume                     2965.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      66.73
_cell_measurement_theta_min      3.97
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    14.863
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.3974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1540 before and 0.1129 after correction.
The Ratio of minimum to maximum transmission is 0.5279.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48013
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.746
_diffrn_reflns_theta_max         66.746
_diffrn_reflns_theta_min         3.228
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8066
_reflns_number_total             10369
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.689
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         10369
_refine_ls_number_restraints     562
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0955P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1564
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Rotating group:
 O3(H3A,H3B), O2(H2A,H2B), O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C22(H22), C14(H14), C30(H30), C5(H5), C28(H28), C13(H13), C8(H8),
 C11(H11), C9(H9), C45(H45), C49(H49), C12(H12), C4(H4), C46(H46), C21(H21),
 C36(H36), C6(H6), C41(H41), C37(H37), C44(H44), C43(H43), C20(H20), C27(H27),
 C40(H40), C3(H3), C29(H29), C38(H38), C53(H53), C24(H24), C35(H35), C25(H25)
3.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C54(H54A,H54B,H54C), C50(H50A,H50B,H50C), C52(H52A,H52B,
 H52C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.74444(3) 0.01760(2) 0.50398(2) 0.02396(11) Uani 1 1 d . . . . .
Gd2 Gd 0.51144(4) 0.56978(3) 0.09784(2) 0.03725(13) Uani 1 1 d . . . . .
O1 O 0.8995(5) -0.0475(4) 0.5657(2) 0.0375(11) Uani 1 1 d . . . . .
O12 O 1.1142(4) -0.0880(3) 0.58269(19) 0.0307(9) Uani 1 1 d . . . . .
O13 O 0.4124(4) -0.0283(3) 0.40238(18) 0.0311(9) Uani 1 1 d . . . . .
O4 O 0.6060(4) -0.0043(3) 0.43434(19) 0.0316(9) Uani 1 1 d . . . . .
O3 O 0.5975(4) 0.1702(3) 0.48812(19) 0.0310(9) Uani 1 1 d . . . . .
H3A H 0.504261 0.159576 0.483941 0.047 Uiso 1 1 d R U . . .
H3B H 0.628692 0.207787 0.450583 0.047 Uiso 1 1 d R U . . .
O15 O -0.1262(4) 0.8730(3) 0.4565(2) 0.0304(9) Uani 1 1 d . . . . .
O16 O -0.3205(4) 0.8453(3) 0.5226(2) 0.0328(10) Uani 1 1 d . . . . .
O14 O 0.6131(5) 0.3797(4) -0.0224(2) 0.0455(12) Uani 1 1 d . . . . .
O11 O 0.6260(6) 0.2934(4) 0.8524(2) 0.0515(13) Uani 1 1 d . . . . .
O8 O 0.5550(6) 0.4096(4) 0.0742(2) 0.0520(13) Uani 1 1 d . . . . .
O2 O 0.8406(5) 0.1517(3) 0.5409(2) 0.0424(12) Uani 1 1 d . . . . .
H2A H 0.883880 0.131182 0.574602 0.064 Uiso 1 1 d R U . . .
H2B H 0.770151 0.197672 0.556842 0.064 Uiso 1 1 d R U . . .
O6 O 0.2751(5) 0.5112(4) 0.1443(2) 0.0433(11) Uani 1 1 d . . . . .
O9 O 0.7031(6) 0.5851(4) 0.0190(2) 0.0529(13) Uani 1 1 d . . . . .
O5 O 0.4481(6) 0.4823(4) 0.1956(2) 0.0514(13) Uani 1 1 d . . . . .
C15 C 0.9283(6) -0.1226(5) 0.6628(3) 0.0272(12) Uani 1 1 d . . . . .
C16 C 0.9833(6) -0.0831(4) 0.5994(3) 0.0251(11) Uani 1 1 d . . . . .
N1 N 0.9125(7) 0.6158(5) -0.0395(3) 0.0510(15) Uani 1 1 d . . . . .
C32 C 0.6095(7) 0.3572(5) 0.0341(3) 0.0399(14) Uani 1 1 d . . . . .
C7 C 0.6674(7) -0.0767(5) 0.8873(3) 0.0340(14) Uani 1 1 d . . . . .
C19 C 0.5590(7) -0.0444(6) 0.2847(3) 0.0415(16) Uani 1 1 d . . . . .
H19 H 0.459377 -0.040898 0.290966 0.050 Uiso 1 1 calc R U . . .
O7 O 0.7069(6) 0.5530(5) 0.1489(3) 0.0710(18) Uani 1 1 d . . . . .
H7A H 0.680534 0.532170 0.187590 0.107 Uiso 1 1 d R U . . .
H7B H 0.737403 0.611110 0.149870 0.107 Uiso 1 1 d R U . . .
O10 O 0.4305(6) 0.2595(4) 0.9146(4) 0.075(2) Uani 1 1 d . . . . .
C47 C -0.1966(6) 0.7100(5) 0.4724(3) 0.0301(13) Uani 1 1 d . . . . .
C22 C 0.6358(8) -0.0566(6) 0.2277(3) 0.0483(18) Uani 1 1 d . . . . .
H22 H 0.587647 -0.061898 0.195538 0.058 Uiso 1 1 calc R U . . .
C14 C 0.7858(6) -0.1069(5) 0.6874(3) 0.0373(15) Uani 1 1 d . . . . .
H14 H 0.724019 -0.071304 0.663373 0.045 Uiso 1 1 calc R U . . .
C48 C -0.2156(6) 0.8142(5) 0.4848(3) 0.0295(12) Uani 1 1 d . . . . .
C57 C 0.6261(6) -0.0374(5) 0.3328(3) 0.0313(13) Uani 1 1 d . . . . .
C30 C 0.7432(7) 0.1960(5) 0.0097(3) 0.0358(14) Uani 1 1 d . . . . .
H30 H 0.745500 0.215280 -0.032116 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5427(7) -0.0416(5) 0.9216(3) 0.0376(15) Uani 1 1 d . . . . .
H5 H 0.483222 -0.086614 0.946529 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5439(6) -0.0231(4) 0.3941(3) 0.0262(12) Uani 1 1 d . . . . .
C10 C 0.8236(7) -0.1951(5) 0.7813(3) 0.0316(13) Uani 1 1 d . . . . .
C28 C 0.8036(7) 0.1056(5) 0.0284(3) 0.0390(15) Uani 1 1 d . . . . .
H28 H 0.845907 0.063328 -0.001143 0.047 Uiso 1 1 calc R U . . .
C13 C 1.0167(6) -0.1738(5) 0.6983(3) 0.0344(14) Uani 1 1 d . . . . .
H13 H 1.114089 -0.183343 0.682544 0.041 Uiso 1 1 calc R U . . .
C31 C 0.6784(7) 0.2591(5) 0.0526(3) 0.0358(14) Uani 1 1 d . . . . .
N2 N 0.6248(8) 0.3205(6) 0.3169(4) 0.0643(19) Uani 1 1 d . . . . .
C8 C 0.6984(7) -0.1832(5) 0.8887(3) 0.0358(14) Uani 1 1 d . . . . .
H8 H 0.663784 -0.220295 0.925600 0.043 Uiso 1 1 calc R U . . .
C11 C 0.9649(7) -0.2117(5) 0.7568(3) 0.0388(16) Uani 1 1 d . . . . .
H11 H 1.026250 -0.249258 0.780211 0.047 Uiso 1 1 calc R U . . .
C9 C 0.7692(7) -0.2345(5) 0.8447(3) 0.0380(14) Uani 1 1 d . . . . .
H9 H 0.786444 -0.302647 0.854788 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2193(8) 0.4461(5) 0.2488(3) 0.0385(14) Uani 1 1 d . . . . .
C1 C 0.5446(8) 0.2319(5) 0.8833(4) 0.0457(17) Uani 1 1 d . . . . .
C45 C -0.2944(7) 0.6447(5) 0.5013(3) 0.0418(16) Uani 1 1 d . . . . .
H45 H -0.376620 0.667624 0.527103 0.050 Uiso 1 1 calc R U . . .
C49 C 0.7963(8) 0.5686(6) -0.0230(3) 0.0439(16) Uani 1 1 d . . . . .
H49 H 0.785361 0.517701 -0.046039 0.053 Uiso 1 1 calc R U . . .
O17 O 0.7166(8) 0.4427(6) 0.2524(4) 0.096(3) Uani 1 1 d . . . . .
C12 C 0.7343(7) -0.1424(6) 0.7457(3) 0.0413(16) Uani 1 1 d . . . . .
H12 H 0.637355 -0.131021 0.761789 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7806(8) -0.0612(5) 0.2166(3) 0.0417(15) Uani 1 1 d . . . . .
C4 C 0.7150(8) 0.0900(5) 0.8509(4) 0.0476(19) Uani 1 1 d . . . . .
H4 H 0.775442 0.135094 0.826669 0.057 Uiso 1 1 calc R U . . .
C46 C -0.0817(8) 0.6744(5) 0.4339(3) 0.0413(16) Uani 1 1 d . . . . .
H46 H -0.016072 0.718253 0.412068 0.050 Uiso 1 1 calc R U . . .
C42 C -0.1566(8) 0.5098(5) 0.4552(3) 0.0429(16) Uani 1 1 d . . . . .
C21 C 0.8461(7) -0.0549(6) 0.2659(4) 0.0468(17) Uani 1 1 d . . . . .
H21 H 0.945747 -0.059960 0.260002 0.056 Uiso 1 1 calc R U . . .
C2 C 0.5873(7) 0.1248(5) 0.8844(3) 0.0395(15) Uani 1 1 d . . . . .
C36 C 0.0789(8) 0.4700(6) 0.2558(4) 0.054(2) Uani 1 1 d . . . . .
H36 H 0.039576 0.506469 0.223937 0.065 Uiso 1 1 calc R U . . .
C26 C 0.8046(7) 0.0744(6) 0.0890(3) 0.0444(16) Uani 1 1 d . . . . .
C33 C 0.3186(8) 0.4813(5) 0.1925(3) 0.0410(15) Uani 1 1 d . . . . .
C6 C 0.7539(8) -0.0090(5) 0.8527(4) 0.049(2) Uani 1 1 d . . . . .
H6 H 0.841221 -0.031031 0.829993 0.059 Uiso 1 1 calc R U . . .
C39 C 0.0464(8) 0.3850(5) 0.3566(3) 0.0442(16) Uani 1 1 d . . . . .
C41 C -0.1336(9) 0.4027(5) 0.4534(3) 0.0487(19) Uani 1 1 d . . . . .
H41 H -0.189342 0.365356 0.485315 0.058 Uiso 1 1 calc R U . . .
C37 C 0.1859(9) 0.3557(6) 0.3475(4) 0.0517(18) Uani 1 1 d . . . . .
H37 H 0.223658 0.312720 0.377321 0.062 Uiso 1 1 calc R U . . .
C44 C -0.0594(8) 0.5753(5) 0.4262(4) 0.0494(19) Uani 1 1 d . . . . .
H44 H 0.023431 0.552188 0.400866 0.059 Uiso 1 1 calc R U . . .
C43 C -0.2730(8) 0.5473(5) 0.4927(3) 0.0436(17) Uani 1 1 d . . . . .
H43 H -0.340910 0.504154 0.513245 0.052 Uiso 1 1 calc R U . . .
C20 C 0.7712(7) -0.0418(6) 0.3227(3) 0.0432(17) Uani 1 1 d . . . . .
H20 H 0.819013 -0.035736 0.354831 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7423(8) 0.1383(6) 0.1312(3) 0.0472(17) Uani 1 1 d . . . . .
H27 H 0.743917 0.120095 0.172799 0.057 Uiso 1 1 calc R U . . .
C40 C -0.0460(9) 0.3492(6) 0.4136(4) 0.054(2) Uani 1 1 d . . . . .
H40 H -0.043322 0.280299 0.423180 0.065 Uiso 1 1 calc R U . . .
C3 C 0.5034(7) 0.0569(5) 0.9204(3) 0.0408(16) Uani 1 1 d . . . . .
H3 H 0.417696 0.078713 0.944404 0.049 Uiso 1 1 calc R U . . .
C29 C 0.6779(8) 0.2283(5) 0.1132(3) 0.0443(16) Uani 1 1 d . . . . .
H29 H 0.632694 0.269435 0.142885 0.053 Uiso 1 1 calc R U . . .
C38 C -0.0077(8) 0.4405(6) 0.3105(4) 0.0526(19) Uani 1 1 d . . . . .
H38 H -0.105487 0.459052 0.315899 0.063 Uiso 1 1 calc R U . . .
C51 C 1.0197(9) 0.5883(9) -0.0885(4) 0.080(3) Uani 1 1 d . . . . .
H51A H 1.032603 0.643453 -0.119892 0.120 Uiso 1 1 calc R U . . .
H51B H 0.991695 0.532651 -0.105352 0.120 Uiso 1 1 calc R U . . .
H51C H 1.108007 0.569835 -0.073750 0.120 Uiso 1 1 calc R U . . .
C53 C 0.6794(9) 0.3594(9) 0.2630(4) 0.067(2) Uani 1 1 d . . . . .
H53 H 0.690816 0.320541 0.230345 0.080 Uiso 1 1 calc R U . . .
C24 C 0.8667(9) -0.0756(7) 0.1572(4) 0.063(2) Uani 1 1 d . . . . .
H24 H 0.928395 -0.133211 0.156586 0.075 Uiso 1 1 calc R U . . .
C35 C 0.2724(9) 0.3886(6) 0.2947(4) 0.057(2) Uani 1 1 d . . . . .
H35 H 0.370537 0.371394 0.289985 0.068 Uiso 1 1 calc R U . . .
C25 C 0.8731(9) -0.0218(7) 0.1040(4) 0.060(2) Uani 1 1 d . . . . .
H25 H 0.930715 -0.050331 0.070906 0.072 Uiso 1 1 calc R U . . .
C54 C 0.5859(12) 0.2228(9) 0.3298(7) 0.100(4) Uani 1 1 d . . . . .
H54A H 0.484326 0.222968 0.344233 0.149 Uiso 1 1 calc R U . . .
H54B H 0.635332 0.188711 0.361066 0.149 Uiso 1 1 calc R U . . .
H54C H 0.611123 0.189308 0.293153 0.149 Uiso 1 1 calc R U . . .
C50 C 0.9317(13) 0.6967(8) -0.0079(5) 0.087(3) Uani 1 1 d . . . . .
H50A H 0.956366 0.753243 -0.037116 0.130 Uiso 1 1 calc R U . . .
H50B H 1.007260 0.678385 0.015324 0.130 Uiso 1 1 calc R U . . .
H50C H 0.844354 0.713460 0.019550 0.130 Uiso 1 1 calc R U . . .
C52 C 0.5976(14) 0.3787(11) 0.3686(5) 0.114(5) Uani 1 1 d . . . . .
H52A H 0.648883 0.347160 0.399916 0.171 Uiso 1 1 calc R U . . .
H52B H 0.496722 0.383436 0.385010 0.171 Uiso 1 1 calc R U . . .
H52C H 0.628948 0.444383 0.355490 0.171 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.297(4) . ?
Gd1 O12 2.343(4) 2_756 ?
Gd1 O13 2.382(4) 2_656 ?
Gd1 O4 2.322(4) . ?
Gd1 O3 2.461(4) . ?
Gd1 O15 2.503(4) 1_645 ?
Gd1 O16 2.490(4) 1_645 ?
Gd1 O2 2.452(4) . ?
Gd2 O14 2.284(5) 2_665 ?
Gd2 O11 2.470(5) 2_666 ?
Gd2 O8 2.321(5) . ?
Gd2 O6 2.508(5) . ?
Gd2 O9 2.334(5) . ?
Gd2 O5 2.397(5) . ?
Gd2 O7 2.385(6) . ?
Gd2 O10 2.451(6) 2_666 ?
O1 C16 1.249(7) . ?
O12 C16 1.256(7) . ?
O13 C17 1.265(7) . ?
O4 C17 1.249(7) . ?
O3 H3A 0.9559 . ?
O3 H3B 0.9566 . ?
O15 C48 1.276(7) . ?
O16 C48 1.279(7) . ?
O14 C32 1.275(9) . ?
O11 C1 1.272(9) . ?
O8 C32 1.239(8) . ?
O2 H2A 0.9423 . ?
O2 H2B 0.9389 . ?
O6 C33 1.255(9) . ?
O9 C49 1.211(9) . ?
O5 C33 1.276(9) . ?
C15 C16 1.494(8) . ?
C15 C14 1.399(8) . ?
C15 C13 1.377(9) . ?
N1 C49 1.330(9) . ?
N1 C51 1.433(11) . ?
N1 C50 1.443(12) . ?
C32 C31 1.504(10) . ?
C7 C5 1.391(9) . ?
C7 C8 1.472(9) . ?
C7 C6 1.389(9) . ?
C19 H19 0.9500 . ?
C19 C22 1.387(10) . ?
C19 C57 1.388(9) . ?
O7 H7A 0.8867 . ?
O7 H7B 0.8870 . ?
O10 C1 1.253(9) . ?
C47 C48 1.488(9) . ?
C47 C45 1.392(9) . ?
C47 C46 1.372(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(10) . ?
C14 H14 0.9500 . ?
C14 C12 1.373(9) . ?
C57 C17 1.493(8) . ?
C57 C20 1.383(9) . ?
C30 H30 0.9500 . ?
C30 C28 1.383(10) . ?
C30 C31 1.405(9) . ?
C5 H5 0.9500 . ?
C5 C3 1.378(10) . ?
C10 C11 1.390(9) . ?
C10 C9 1.492(9) . ?
C10 C12 1.393(9) . ?
C28 H28 0.9500 . ?
C28 C26 1.393(10) . ?
C13 H13 0.9500 . ?
C13 C11 1.386(9) . ?
C31 C29 1.389(10) . ?
N2 C53 1.310(12) . ?
N2 C54 1.420(13) . ?
N2 C52 1.471(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.337(9) . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C34 C36 1.358(11) . ?
C34 C33 1.509(10) . ?
C34 C35 1.382(11) . ?
C1 C2 1.498(10) . ?
C45 H45 0.9500 . ?
C45 C43 1.375(10) . ?
C49 H49 0.9500 . ?
O17 C53 1.224(12) . ?
C12 H12 0.9500 . ?
C23 C21 1.402(11) . ?
C23 C24 1.472(10) . ?
C4 H4 0.9500 . ?
C4 C2 1.403(10) . ?
C4 C6 1.384(10) . ?
C46 H46 0.9500 . ?
C46 C44 1.393(10) . ?
C42 C41 1.481(10) . ?
C42 C44 1.392(10) . ?
C42 C43 1.379(10) . ?
C21 H21 0.9500 . ?
C21 C20 1.379(10) . ?
C2 C3 1.387(9) . ?
C36 H36 0.9500 . ?
C36 C38 1.403(11) . ?
C26 C27 1.394(10) . ?
C26 C25 1.462(11) . ?
C6 H6 0.9500 . ?
C39 C37 1.362(11) . ?
C39 C40 1.490(10) . ?
C39 C38 1.377(11) . ?
C41 H41 0.9500 . ?
C41 C40 1.355(10) . ?
C37 H37 0.9500 . ?
C37 C35 1.383(11) . ?
C44 H44 0.9500 . ?
C43 H43 0.9500 . ?
C20 H20 0.9500 . ?
C27 H27 0.9500 . ?
C27 C29 1.390(10) . ?
C40 H40 0.9500 . ?
C3 H3 0.9500 . ?
C29 H29 0.9500 . ?
C38 H38 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 H53 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.334(11) . ?
C35 H35 0.9500 . ?
C25 H25 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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 O12 104.59(15) . 2_756 ?
O1 Gd1 O13 82.76(15) . 2_656 ?
O1 Gd1 O4 149.16(17) . . ?
O1 Gd1 O3 138.25(16) . . ?
O1 Gd1 O15 73.81(16) . 1_645 ?
O1 Gd1 O16 79.89(16) . 1_645 ?
O1 Gd1 O2 71.33(17) . . ?
O12 Gd1 O13 152.00(15) 2_756 2_656 ?
O12 Gd1 O3 81.61(14) 2_756 . ?
O12 Gd1 O15 76.65(14) 2_756 1_645 ?
O12 Gd1 O16 126.14(15) 2_756 1_645 ?
O12 Gd1 O2 76.83(16) 2_756 . ?
O13 Gd1 O3 75.58(15) 2_656 . ?
O13 Gd1 O15 130.95(15) 2_656 1_645 ?
O13 Gd1 O16 81.51(15) 2_656 1_645 ?
O13 Gd1 O2 80.25(16) 2_656 . ?
O4 Gd1 O12 81.84(15) . 2_756 ?
O4 Gd1 O13 105.85(14) . 2_656 ?
O4 Gd1 O3 72.12(14) . . ?
O4 Gd1 O15 78.62(14) . 1_645 ?
O4 Gd1 O16 72.44(15) . 1_645 ?
O4 Gd1 O2 138.72(16) . . ?
O3 Gd1 O15 145.61(14) . 1_645 ?
O3 Gd1 O16 130.01(14) . 1_645 ?
O16 Gd1 O15 52.64(13) 1_645 1_645 ?
O2 Gd1 O3 70.11(15) . . ?
O2 Gd1 O15 128.48(14) . 1_645 ?
O2 Gd1 O16 147.52(17) . 1_645 ?
O14 Gd2 O11 84.09(19) 2_665 2_666 ?
O14 Gd2 O8 95.0(2) 2_665 . ?
O14 Gd2 O6 78.89(17) 2_665 . ?
O14 Gd2 O9 82.80(19) 2_665 . ?
O14 Gd2 O5 132.10(18) 2_665 . ?
O14 Gd2 O7 157.3(2) 2_665 . ?
O14 Gd2 O10 83.9(2) 2_665 2_666 ?
O11 Gd2 O6 73.18(16) 2_666 . ?
O8 Gd2 O11 155.01(18) . 2_666 ?
O8 Gd2 O6 82.13(18) . . ?
O8 Gd2 O9 79.11(19) . . ?
O8 Gd2 O5 79.2(2) . . ?
O8 Gd2 O7 91.1(2) . . ?
O8 Gd2 O10 151.8(2) . 2_666 ?
O9 Gd2 O11 125.29(18) . 2_666 ?
O9 Gd2 O6 152.42(17) . . ?
O9 Gd2 O5 140.2(2) . . ?
O9 Gd2 O7 76.9(2) . . ?
O9 Gd2 O10 72.8(2) . 2_666 ?
O5 Gd2 O11 82.93(19) . 2_666 ?
O5 Gd2 O6 53.21(17) . . ?
O5 Gd2 O10 121.9(2) . 2_666 ?
O7 Gd2 O11 99.3(2) . 2_666 ?
O7 Gd2 O6 123.69(19) . . ?
O7 Gd2 O5 70.56(19) . . ?
O7 Gd2 O10 80.4(3) . 2_666 ?
O10 Gd2 O11 53.06(18) 2_666 2_666 ?
O10 Gd2 O6 124.85(18) 2_666 . ?
C16 O1 Gd1 179.7(5) . . ?
C16 O12 Gd1 131.3(4) . 2_756 ?
C17 O13 Gd1 125.6(4) . 2_656 ?
C17 O4 Gd1 172.8(4) . . ?
Gd1 O3 H3A 113.2 . . ?
Gd1 O3 H3B 113.3 . . ?
H3A O3 H3B 100.8 . . ?
C48 O15 Gd1 93.4(4) . 1_465 ?
C48 O16 Gd1 93.9(4) . 1_465 ?
C32 O14 Gd2 147.0(5) . 2_665 ?
C1 O11 Gd2 91.7(4) . 2_666 ?
C32 O8 Gd2 144.3(5) . . ?
Gd1 O2 H2A 112.8 . . ?
Gd1 O2 H2B 112.3 . . ?
H2A O2 H2B 101.3 . . ?
C33 O6 Gd2 90.5(4) . . ?
C49 O9 Gd2 163.3(5) . . ?
C33 O5 Gd2 95.1(4) . . ?
C14 C15 C16 120.3(6) . . ?
C13 C15 C16 120.8(5) . . ?
C13 C15 C14 118.9(6) . . ?
O1 C16 O12 123.0(6) . . ?
O1 C16 C15 119.7(5) . . ?
O12 C16 C15 117.2(5) . . ?
C49 N1 C51 121.3(8) . . ?
C49 N1 C50 119.6(8) . . ?
C51 N1 C50 119.0(8) . . ?
O14 C32 C31 116.5(6) . . ?
O8 C32 O14 125.3(7) . . ?
O8 C32 C31 118.2(7) . . ?
C5 C7 C8 118.3(6) . . ?
C6 C7 C5 117.9(6) . . ?
C6 C7 C8 123.8(6) . . ?
C22 C19 H19 119.6 . . ?
C22 C19 C57 120.8(6) . . ?
C57 C19 H19 119.6 . . ?
Gd2 O7 H7A 110.5 . . ?
Gd2 O7 H7B 110.0 . . ?
H7A O7 H7B 103.7 . . ?
C1 O10 Gd2 93.1(5) . 2_666 ?
C45 C47 C48 120.4(6) . . ?
C46 C47 C48 121.7(6) . . ?
C46 C47 C45 117.9(6) . . ?
C19 C22 H22 119.3 . . ?
C23 C22 C19 121.3(7) . . ?
C23 C22 H22 119.3 . . ?
C15 C14 H14 119.6 . . ?
C12 C14 C15 120.8(6) . . ?
C12 C14 H14 119.6 . . ?
O15 C48 Gd1 60.3(3) . 1_465 ?
O15 C48 O16 120.0(6) . . ?
O15 C48 C47 119.0(5) . . ?
O16 C48 Gd1 59.7(3) . 1_465 ?
O16 C48 C47 120.9(5) . . ?
C47 C48 Gd1 177.7(5) . 1_465 ?
C19 C57 C17 121.0(6) . . ?
C20 C57 C19 118.8(6) . . ?
C20 C57 C17 120.2(6) . . ?
C28 C30 H30 120.1 . . ?
C28 C30 C31 119.8(7) . . ?
C31 C30 H30 120.1 . . ?
C7 C5 H5 119.2 . . ?
C3 C5 C7 121.5(6) . . ?
C3 C5 H5 119.2 . . ?
O13 C17 C57 117.8(5) . . ?
O4 C17 O13 122.7(6) . . ?
O4 C17 C57 119.4(5) . . ?
C11 C10 C9 120.1(6) . . ?
C11 C10 C12 119.0(6) . . ?
C12 C10 C9 120.9(6) . . ?
C30 C28 H28 118.9 . . ?
C30 C28 C26 122.3(7) . . ?
C26 C28 H28 118.9 . . ?
C15 C13 H13 119.7 . . ?
C15 C13 C11 120.6(6) . . ?
C11 C13 H13 119.7 . . ?
C30 C31 C32 121.4(6) . . ?
C29 C31 C32 120.3(6) . . ?
C29 C31 C30 118.3(7) . . ?
C53 N2 C54 124.1(11) . . ?
C53 N2 C52 120.5(10) . . ?
C54 N2 C52 115.4(10) . . ?
C7 C8 H8 115.8 . . ?
C9 C8 C7 128.4(6) . . ?
C9 C8 H8 115.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C11 C10 120.4(6) . . ?
C13 C11 H11 119.8 . . ?
C10 C9 H9 116.8 . . ?
C8 C9 C10 126.4(7) . . ?
C8 C9 H9 116.8 . . ?
C36 C34 C33 121.7(7) . . ?
C36 C34 C35 118.9(7) . . ?
C35 C34 C33 119.3(7) . . ?
O11 C1 Gd2 61.4(4) . 2_666 ?
O11 C1 C2 120.0(7) . . ?
O10 C1 Gd2 60.5(4) . 2_666 ?
O10 C1 O11 121.0(7) . . ?
O10 C1 C2 119.0(7) . . ?
C2 C1 Gd2 168.5(6) . 2_666 ?
C47 C45 H45 119.8 . . ?
C43 C45 C47 120.5(7) . . ?
C43 C45 H45 119.8 . . ?
O9 C49 N1 125.5(8) . . ?
O9 C49 H49 117.3 . . ?
N1 C49 H49 117.3 . . ?
C14 C12 C10 120.2(6) . . ?
C14 C12 H12 119.9 . . ?
C10 C12 H12 119.9 . . ?
C22 C23 C21 116.9(6) . . ?
C22 C23 C24 123.3(8) . . ?
C21 C23 C24 119.7(7) . . ?
C2 C4 H4 119.6 . . ?
C6 C4 H4 119.6 . . ?
C6 C4 C2 120.8(6) . . ?
C47 C46 H46 119.4 . . ?
C47 C46 C44 121.2(7) . . ?
C44 C46 H46 119.4 . . ?
C44 C42 C41 123.6(7) . . ?
C43 C42 C41 119.1(6) . . ?
C43 C42 C44 116.9(7) . . ?
C23 C21 H21 118.8 . . ?
C20 C21 C23 122.4(7) . . ?
C20 C21 H21 118.8 . . ?
C4 C2 C1 121.3(6) . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 C4 117.9(7) . . ?
C34 C36 H36 120.3 . . ?
C34 C36 C38 119.4(8) . . ?
C38 C36 H36 120.3 . . ?
C28 C26 C27 117.5(7) . . ?
C28 C26 C25 118.0(7) . . ?
C27 C26 C25 124.5(7) . . ?
O6 C33 Gd2 63.0(4) . . ?
O6 C33 O5 120.6(7) . . ?
O6 C33 C34 121.3(7) . . ?
O5 C33 Gd2 58.0(4) . . ?
O5 C33 C34 118.0(6) . . ?
C34 C33 Gd2 171.1(5) . . ?
C7 C6 H6 119.5 . . ?
C4 C6 C7 121.0(6) . . ?
C4 C6 H6 119.5 . . ?
C37 C39 C40 119.6(8) . . ?
C37 C39 C38 118.7(7) . . ?
C38 C39 C40 121.4(8) . . ?
C42 C41 H41 114.7 . . ?
C40 C41 C42 130.6(7) . . ?
C40 C41 H41 114.7 . . ?
C39 C37 H37 120.0 . . ?
C39 C37 C35 120.0(8) . . ?
C35 C37 H37 120.0 . . ?
C46 C44 H44 119.5 . . ?
C42 C44 C46 121.0(7) . . ?
C42 C44 H44 119.5 . . ?
C45 C43 C42 122.5(7) . . ?
C45 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C57 C20 H20 120.2 . . ?
C21 C20 C57 119.7(7) . . ?
C21 C20 H20 120.2 . . ?
C26 C27 H27 119.5 . . ?
C29 C27 C26 120.9(7) . . ?
C29 C27 H27 119.5 . . ?
C39 C40 H40 116.0 . . ?
C41 C40 C39 128.0(7) . . ?
C41 C40 H40 116.0 . . ?
C5 C3 C2 120.9(6) . . ?
C5 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C31 C29 C27 121.2(7) . . ?
C31 C29 H29 119.4 . . ?
C27 C29 H29 119.4 . . ?
C36 C38 H38 119.4 . . ?
C39 C38 C36 121.3(8) . . ?
C39 C38 H38 119.4 . . ?
N1 C51 H51A 109.5 . . ?
N1 C51 H51B 109.5 . . ?
N1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C53 H53 118.1 . . ?
O17 C53 N2 123.8(11) . . ?
O17 C53 H53 118.1 . . ?
C23 C24 H24 114.4 . . ?
C25 C24 C23 131.2(8) . . ?
C25 C24 H24 114.4 . . ?
C34 C35 C37 121.4(8) . . ?
C34 C35 H35 119.3 . . ?
C37 C35 H35 119.3 . . ?
C26 C25 H25 115.2 . . ?
C24 C25 C26 129.7(7) . . ?
C24 C25 H25 115.2 . . ?
N2 C54 H54A 109.5 . . ?
N2 C54 H54B 109.5 . . ?
N2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 C50 H50A 109.5 . . ?
N1 C50 H50B 109.5 . . ?
N1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N2 C52 H52A 109.5 . . ?
N2 C52 H52B 109.5 . . ?
N2 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
O3 H3A O16 0.96 1.83 2.780(6) 173.1 2_566 yes
O7 H7A O17 0.89 1.87 2.653(10) 146.5 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O12 C16 O1 11.1(9) 2_756 . . . ?
Gd1 O12 C16 C15 -169.2(4) 2_756 . . . ?
Gd1 O13 C17 O4 -5.4(8) 2_656 . . . ?
Gd1 O13 C17 C57 176.4(4) 2_656 . . . ?
Gd1 O15 C48 O16 -1.8(6) 1_465 . . . ?
Gd1 O15 C48 C47 177.4(5) 1_465 . . . ?
Gd1 O16 C48 O15 1.8(6) 1_465 . . . ?
Gd1 O16 C48 C47 -177.4(5) 1_465 . . . ?
Gd2 O14 C32 O8 -54.1(12) 2_665 . . . ?
Gd2 O14 C32 C31 126.2(8) 2_665 . . . ?
Gd2 O11 C1 O10 10.9(9) 2_666 . . . ?
Gd2 O11 C1 C2 -166.9(6) 2_666 . . . ?
Gd2 O8 C32 O14 -34.7(13) . . . . ?
Gd2 O8 C32 C31 144.9(7) . . . . ?
Gd2 O6 C33 O5 -7.0(7) . . . . ?
Gd2 O6 C33 C34 171.1(6) . . . . ?
Gd2 O9 C49 N1 -156.9(15) . . . . ?
Gd2 O5 C33 O6 7.4(7) . . . . ?
Gd2 O5 C33 C34 -170.8(5) . . . . ?
Gd2 O10 C1 O11 -10.9(9) 2_666 . . . ?
Gd2 O10 C1 C2 166.8(6) 2_666 . . . ?
Gd2 C1 C2 C4 -95(3) 2_666 . . . ?
Gd2 C1 C2 C3 83(3) 2_666 . . . ?
O14 C32 C31 C30 0.1(9) . . . . ?
O14 C32 C31 C29 -179.2(6) . . . . ?
O11 C1 C2 C4 -1.3(12) . . . . ?
O11 C1 C2 C3 176.6(7) . . . . ?
O8 C32 C31 C30 -179.5(6) . . . . ?
O8 C32 C31 C29 1.1(10) . . . . ?
C15 C14 C12 C10 -0.2(12) . . . . ?
C15 C13 C11 C10 -2.6(11) . . . . ?
C16 C15 C14 C12 -179.6(6) . . . . ?
C16 C15 C13 C11 -179.0(6) . . . . ?
C32 C31 C29 C27 -179.3(7) . . . . ?
C7 C5 C3 C2 0.2(11) . . . . ?
C7 C8 C9 C10 -5.5(12) . . . . ?
C19 C22 C23 C21 1.2(12) . . . . ?
C19 C22 C23 C24 179.0(8) . . . . ?
C19 C57 C17 O13 7.5(9) . . . . ?
C19 C57 C17 O4 -170.7(6) . . . . ?
C19 C57 C20 C21 -1.3(11) . . . . ?
O10 C1 C2 C4 -179.1(8) . . . . ?
O10 C1 C2 C3 -1.2(12) . . . . ?
C47 C45 C43 C42 -0.7(13) . . . . ?
C47 C46 C44 C42 3.1(13) . . . . ?
C22 C19 C57 C17 179.3(7) . . . . ?
C22 C19 C57 C20 0.6(11) . . . . ?
C22 C23 C21 C20 -2.0(12) . . . . ?
C22 C23 C24 C25 61.1(16) . . . . ?
C14 C15 C16 O1 -9.6(9) . . . . ?
C14 C15 C16 O12 170.7(6) . . . . ?
C14 C15 C13 C11 1.8(10) . . . . ?
C48 C47 C45 C43 -176.1(7) . . . . ?
C48 C47 C46 C44 174.9(7) . . . . ?
C57 C19 C22 C23 -0.6(12) . . . . ?
C30 C28 C26 C27 -0.3(11) . . . . ?
C30 C28 C26 C25 -179.1(7) . . . . ?
C30 C31 C29 C27 1.4(11) . . . . ?
C5 C7 C8 C9 148.0(7) . . . . ?
C5 C7 C6 C4 -2.2(12) . . . . ?
C17 C57 C20 C21 -180.0(7) . . . . ?
C28 C30 C31 C32 -179.0(6) . . . . ?
C28 C30 C31 C29 0.3(10) . . . . ?
C28 C26 C27 C29 2.0(11) . . . . ?
C28 C26 C25 C24 -166.2(10) . . . . ?
C13 C15 C16 O1 171.2(6) . . . . ?
C13 C15 C16 O12 -8.5(9) . . . . ?
C13 C15 C14 C12 -0.4(11) . . . . ?
C31 C30 C28 C26 -0.9(10) . . . . ?
C8 C7 C5 C3 -176.9(7) . . . . ?
C8 C7 C6 C4 176.4(7) . . . . ?
C11 C10 C9 C8 125.2(8) . . . . ?
C11 C10 C12 C14 -0.6(11) . . . . ?
C9 C10 C11 C13 -178.8(7) . . . . ?
C9 C10 C12 C14 -179.8(7) . . . . ?
C34 C36 C38 C39 -2.1(13) . . . . ?
C1 C2 C3 C5 -179.8(7) . . . . ?
C45 C47 C48 O15 -178.2(6) . . . . ?
C45 C47 C48 O16 1.0(10) . . . . ?
C45 C47 C46 C44 -3.3(11) . . . . ?
C12 C10 C11 C13 2.0(11) . . . . ?
C12 C10 C9 C8 -55.6(10) . . . . ?
C23 C21 C20 C57 2.0(12) . . . . ?
C23 C24 C25 C26 6(2) . . . . ?
C4 C2 C3 C5 -1.8(11) . . . . ?
C46 C47 C48 O15 3.6(10) . . . . ?
C46 C47 C48 O16 -177.2(6) . . . . ?
C46 C47 C45 C43 2.1(11) . . . . ?
C42 C41 C40 C39 -5.0(16) . . . . ?
C21 C23 C24 C25 -121.2(12) . . . . ?
C2 C4 C6 C7 0.6(13) . . . . ?
C36 C34 C33 O6 -19.1(11) . . . . ?
C36 C34 C33 O5 159.1(7) . . . . ?
C36 C34 C35 C37 -0.3(13) . . . . ?
C26 C27 C29 C31 -2.6(12) . . . . ?
C33 C34 C36 C38 -176.1(7) . . . . ?
C33 C34 C35 C37 179.1(7) . . . . ?
C6 C7 C5 C3 1.8(11) . . . . ?
C6 C7 C8 C9 -30.6(12) . . . . ?
C6 C4 C2 C1 179.4(8) . . . . ?
C6 C4 C2 C3 1.5(12) . . . . ?
C39 C37 C35 C34 -4.3(13) . . . . ?
C41 C42 C44 C46 -174.4(8) . . . . ?
C41 C42 C43 C45 173.6(8) . . . . ?
C37 C39 C40 C41 126.3(10) . . . . ?
C37 C39 C38 C36 -2.5(12) . . . . ?
C44 C42 C41 C40 -21.5(15) . . . . ?
C44 C42 C43 C45 0.4(13) . . . . ?
C43 C42 C41 C40 165.8(9) . . . . ?
C43 C42 C44 C46 -1.6(13) . . . . ?
C20 C57 C17 O13 -173.8(6) . . . . ?
C20 C57 C17 O4 8.0(10) . . . . ?
C27 C26 C25 C24 15.0(16) . . . . ?
C40 C39 C37 C35 180.0(8) . . . . ?
C40 C39 C38 C36 -176.8(8) . . . . ?
C38 C39 C37 C35 5.5(12) . . . . ?
C38 C39 C40 C41 -59.4(12) . . . . ?
C51 N1 C49 O9 177.4(8) . . . . ?
C24 C23 C21 C20 -179.8(8) . . . . ?
C35 C34 C36 C38 3.4(12) . . . . ?
C35 C34 C33 O6 161.5(7) . . . . ?
C35 C34 C33 O5 -20.3(10) . . . . ?
C25 C26 C27 C29 -179.2(8) . . . . ?
C54 N2 C53 O17 -177.8(10) . . . . ?
C50 N1 C49 O9 -2.9(13) . . . . ?
C52 N2 C53 O17 3.3(15) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 136 electrons were 
found in a volume of 540Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
[+ solvents] per Asymmetric Unit 
which account for 160 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.925 0.301 0.707 262.2 68.3 '2 DMF'
2 -0.847 0.699 0.293 262.2 59.1 '2 DMF'
3 0.177 0.097 0.012 8.4 0.0 '1 ?'
4 0.823 0.903 -0.013 8.4 0.0 '1 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT420_lrh_365_r16_3d      
;
PROBLEM: D-H Bond Without Acceptor  O2       --H2B      .     Please Check 
RESPONSE: 2 solvent DMF molecules within the structure were highly disordered
and could not be modelled sensibly in the final refinement, therefore, squeeze
has been used to account for unmodeled electron density, see mask special details.
These unresolved solvent molecules cause H-bonds to be without acceptors.
;
####################################################################### 
# 
# 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_mof9_ho_3d
_database_code_depnum_ccdc_archive 'CCDC 2088053'
loop_
_audit_author_name
_audit_author_address
'Lucy Hunter'
;Newcastle University 
United Kingdom
;
_audit_update_record             
;
2023-02-10 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H43 Ho2 N O16, 3(C3 H7 N O)'
_chemical_formula_sum            'C60 H64 Ho2 N4 O19'
_chemical_formula_weight         1475.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Ho Ho -14.9734 3.7046 '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'

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

_cell_length_a                   9.8235(6)
_cell_length_b                   13.8714(9)
_cell_length_c                   22.4913(15)
_cell_angle_alpha                83.593(3)
_cell_angle_beta                 78.224(3)
_cell_angle_gamma                84.961(4)
_cell_volume                     2974.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9678
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.24
_cell_measurement_theta_min      5.38
_shelx_estimated_absorpt_T_max   0.611
_shelx_estimated_absorpt_T_min   0.560
_exptl_absorpt_coefficient_mu    5.466
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1234 before and 0.0959 after correction.
The Ratio of minimum to maximum transmission is 0.8006.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            114023
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.945
_diffrn_reflns_theta_min         3.213
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9794
_reflns_number_total             11480
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         11480
_refine_ls_number_restraints     612
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+13.7524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1344
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H8A-H8B
 1.34 with sigma of 0.04
 Ho1-H4A \\sim Ho1-H4B
 with sigma of 0.02
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Free rotating group:
 O4(H4A,H4B)
3.b Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C35(H35), C36(H36), C37(H37), C38(H38),
 C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49), C52(H52),
  C55(H55), C58(H58)
3.d Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.48391(4) 0.42375(3) 0.40480(2) 0.04024(12) Uani 1 1 d D . . . .
Ho2 Ho 0.74445(3) 0.01258(2) 1.00372(2) 0.03126(10) Uani 1 1 d . . . . .
O1 O 0.5449(4) 0.5035(3) 0.30516(17) 0.0553(10) Uani 1 1 d . . . . .
O2 O 0.7110(4) 0.4880(3) 0.35773(16) 0.0454(8) Uani 1 1 d . . . . .
O3 O 0.6039(4) 0.3860(2) 0.48008(16) 0.0443(8) Uani 1 1 d . . . . .
O4 O 0.3020(5) 0.4242(4) 0.3515(2) 0.0625(11) Uani 1 1 d G . . . .
H4A H 0.285921 0.464470 0.320829 0.094 Uiso 1 1 d DG U . . .
H4B H 0.230855 0.388290 0.360297 0.094 Uiso 1 1 d DG U . . .
O5 O 0.2920(4) 0.4138(3) 0.48319(19) 0.0568(10) Uani 1 1 d . . . . .
O6 O 0.6106(3) -0.0039(3) 0.93446(15) 0.0393(8) Uani 1 1 d . . . . .
O7 O 0.6058(3) 0.1639(2) 0.98912(15) 0.0381(7) Uani 1 1 d . . . . .
H7A H 0.522490 0.151275 0.985879 0.057 Uiso 1 1 d R U . . .
H7B H 0.640074 0.194559 0.954157 0.057 Uiso 1 1 d R U . . .
O8 O 0.8422(4) 0.1408(3) 1.04262(19) 0.0490(9) Uani 1 1 d . . . . .
H8A H 0.909014 0.116082 1.061352 0.073 Uiso 1 1 d DR U . . .
H8B H 0.779549 0.165712 1.071383 0.073 Uiso 1 1 d DR U . . .
O9 O 0.8932(3) -0.0543(3) 1.06310(15) 0.0413(8) Uani 1 1 d . . . . .
O10 O 0.5661(5) 0.4162(3) 0.57695(18) 0.0559(10) Uani 1 1 d . . . . .
O11 O 0.4136(3) -0.0199(3) 0.90418(14) 0.0370(7) Uani 1 1 d . . . . .
O12 O 1.1083(3) -0.0801(2) 1.07949(15) 0.0375(7) Uani 1 1 d . . . . .
O13 O 1.1295(3) 0.1275(2) 0.04573(15) 0.0374(7) Uani 1 1 d . . . . .
O14 O 1.3254(3) 0.1565(3) -0.02006(16) 0.0392(8) Uani 1 1 d . . . . .
O15 O 0.6221(4) 0.2902(3) 1.35743(17) 0.0488(9) Uani 1 1 d . . . . .
O16 O 0.4338(4) 0.2547(3) 1.4241(2) 0.0536(10) Uani 1 1 d . . . . .
O17 O 0.6396(7) 0.2874(4) 1.0721(3) 0.100(2) Uani 1 1 d . . . . .
O18 O 0.0480(7) 0.3407(5) 0.3620(3) 0.105(2) Uani 1 1 d . . . . .
O19 O 0.2814(5) 0.5433(4) 0.2466(2) 0.0761(14) Uani 1 1 d . . . . .
N1 N 0.0832(5) 0.3892(4) 0.5425(2) 0.0521(11) Uani 1 1 d . . . . .
N2 N 0.0000(8) 0.3055(5) 0.2728(4) 0.0880(19) Uani 1 1 d . . . . .
N3 N 0.3662(6) 0.6786(5) 0.1900(3) 0.0745(16) Uani 1 1 d . . . . .
N4 N 0.5524(13) 0.3162(6) 1.1675(4) 0.135(4) Uani 1 1 d . . . . .
C1 C 1.2195(5) 0.1867(4) 0.0179(2) 0.0350(10) Uani 1 1 d . . . . .
C2 C 1.2000(5) 0.2916(4) 0.0298(2) 0.0366(10) Uani 1 1 d . . . . .
C3 C 1.2993(6) 0.3559(4) 0.0031(3) 0.0499(13) Uani 1 1 d . . . . .
H3 H 1.384482 0.332585 -0.020844 0.060 Uiso 1 1 calc R U . . .
C4 C 1.0783(6) 0.3267(4) 0.0661(3) 0.0452(12) Uani 1 1 d . . . . .
H4 H 1.010804 0.282712 0.086168 0.054 Uiso 1 1 calc R U . . .
C5 C 1.2764(6) 0.4542(4) 0.0108(3) 0.0534(14) Uani 1 1 d . . . . .
H5 H 1.346304 0.497157 -0.007825 0.064 Uiso 1 1 calc R U . . .
C6 C 1.1523(6) 0.4910(4) 0.0456(2) 0.0433(11) Uani 1 1 d . . . . .
C7 C 1.0534(6) 0.4253(4) 0.0737(3) 0.0505(13) Uani 1 1 d . . . . .
H7 H 0.968579 0.448030 0.098137 0.061 Uiso 1 1 calc R U . . .
C8 C 1.1294(7) 0.5972(4) 0.0476(3) 0.0527(14) Uani 1 1 d . . . . .
H8 H 1.188287 0.634562 0.016386 0.063 Uiso 1 1 calc R U . . .
C9 C 1.0394(7) 0.6485(4) 0.0862(3) 0.0557(15) Uani 1 1 d . . . . .
H9 H 1.034553 0.716888 0.075831 0.067 Uiso 1 1 calc R U . . .
C10 C 0.9447(7) 0.6133(4) 0.1436(3) 0.0496(13) Uani 1 1 d . . . . .
C11 C 0.8057(8) 0.6315(7) 0.1504(3) 0.083(2) Uani 1 1 d . . . . .
H11 H 0.767758 0.667982 0.118584 0.099 Uiso 1 1 calc R U . . .
C12 C 0.9961(7) 0.5678(5) 0.1928(3) 0.0589(15) Uani 1 1 d . . . . .
H12 H 1.093890 0.555539 0.189398 0.071 Uiso 1 1 calc R U . . .
C13 C 0.7171(8) 0.5973(7) 0.2036(3) 0.084(3) Uani 1 1 d . . . . .
H13 H 0.619176 0.606578 0.206087 0.101 Uiso 1 1 calc R U . . .
C14 C 0.9079(7) 0.5395(4) 0.2474(3) 0.0550(14) Uani 1 1 d . . . . .
H14 H 0.946409 0.512220 0.281515 0.066 Uiso 1 1 calc R U . . .
C15 C 0.7670(6) 0.5505(4) 0.2526(2) 0.0429(11) Uani 1 1 d . . . . .
C16 C 0.6697(6) 0.5127(4) 0.3085(2) 0.0424(11) Uani 1 1 d . . . . .
C17 C 0.6095(6) 0.3629(4) 0.5354(2) 0.0403(11) Uani 1 1 d . . . . .
C18 C 0.6768(5) 0.2651(4) 0.5514(2) 0.0377(10) Uani 1 1 d . . . . .
C19 C 0.7393(5) 0.2049(4) 0.5071(2) 0.0369(10) Uani 1 1 d . . . . .
H19 H 0.741485 0.226063 0.465292 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6792(6) 0.2338(4) 0.6122(2) 0.0476(13) Uani 1 1 d . . . . .
H20 H 0.638516 0.275064 0.643041 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7988(5) 0.1141(4) 0.5233(2) 0.0410(11) Uani 1 1 d . . . . .
H21 H 0.839918 0.073335 0.492246 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7402(7) 0.1430(4) 0.6284(2) 0.0497(13) Uani 1 1 d . . . . .
H22 H 0.741515 0.123050 0.670101 0.060 Uiso 1 1 calc R U . . .
C23 C 0.7997(5) 0.0810(4) 0.5839(2) 0.0417(11) Uani 1 1 d . . . . .
C24 C 0.8624(6) -0.0168(4) 0.5978(3) 0.0537(15) Uani 1 1 d . . . . .
H24 H 0.917866 -0.045073 0.563501 0.064 Uiso 1 1 calc R U . . .
C25 C 0.8544(7) -0.0729(5) 0.6508(3) 0.0591(16) Uani 1 1 d . . . . .
H25 H 0.908394 -0.133162 0.648519 0.071 Uiso 1 1 calc R U . . .
C26 C 0.7736(6) -0.0553(4) 0.7128(2) 0.0450(12) Uani 1 1 d . . . . .
C27 C 0.6294(6) -0.0479(5) 0.7248(2) 0.0515(14) Uani 1 1 d . . . . .
H27 H 0.580928 -0.050393 0.692613 0.062 Uiso 1 1 calc R U . . .
C28 C 0.8419(6) -0.0508(4) 0.7606(3) 0.0478(13) Uani 1 1 d . . . . .
H28 H 0.940878 -0.056444 0.753059 0.057 Uiso 1 1 calc R U . . .
C29 C 0.5543(5) -0.0370(4) 0.7836(2) 0.0444(12) Uani 1 1 d . . . . .
H29 H 0.455305 -0.033032 0.791423 0.053 Uiso 1 1 calc R U . . .
C30 C 0.7691(5) -0.0383(4) 0.8188(2) 0.0418(11) Uani 1 1 d . . . . .
H30 H 0.818158 -0.034180 0.850577 0.050 Uiso 1 1 calc R U . . .
C31 C 0.6246(5) -0.0318(3) 0.8310(2) 0.0328(9) Uani 1 1 d . . . . .
C32 C 0.5441(5) -0.0179(3) 0.8941(2) 0.0308(9) Uani 1 1 d . . . . .
C33 C 0.9787(4) -0.0822(3) 1.0965(2) 0.0295(9) Uani 1 1 d . . . . .
C34 C 0.9264(5) -0.1218(3) 1.1610(2) 0.0312(9) Uani 1 1 d . . . . .
C35 C 0.7845(5) -0.1121(4) 1.1866(2) 0.0473(13) Uani 1 1 d . . . . .
H35 H 0.721079 -0.080694 1.162744 0.057 Uiso 1 1 calc R U . . .
C36 C 1.0152(5) -0.1679(4) 1.1968(2) 0.0389(11) Uani 1 1 d . . . . .
H36 H 1.112379 -0.174484 1.180471 0.047 Uiso 1 1 calc R U . . .
C37 C 0.7355(6) -0.1476(5) 1.2463(3) 0.0521(14) Uani 1 1 d . . . . .
H37 H 0.638729 -0.139733 1.263061 0.062 Uiso 1 1 calc R U . . .
C38 C 0.9649(6) -0.2046(4) 1.2561(2) 0.0451(12) Uani 1 1 d . . . . .
H38 H 1.028037 -0.237654 1.279561 0.054 Uiso 1 1 calc R U . . .
C39 C 0.8251(5) -0.1946(3) 1.2822(2) 0.0372(10) Uani 1 1 d . . . . .
C40 C 0.7717(6) -0.2339(4) 1.3458(2) 0.0436(12) Uani 1 1 d . . . . .
H40 H 0.789940 -0.301629 1.355503 0.052 Uiso 1 1 calc R U . . .
C41 C 0.7006(6) -0.1842(4) 1.3909(2) 0.0425(12) Uani 1 1 d . . . . .
H41 H 0.668424 -0.221040 1.428590 0.051 Uiso 1 1 calc R U . . .
C42 C 0.6660(5) -0.0776(4) 1.3889(2) 0.0389(11) Uani 1 1 d . . . . .
C43 C 0.7541(6) -0.0087(4) 1.3549(3) 0.0533(15) Uani 1 1 d . . . . .
H43 H 0.841299 -0.029458 1.331372 0.064 Uiso 1 1 calc R U . . .
C44 C 0.5421(5) -0.0444(4) 1.4230(2) 0.0377(10) Uani 1 1 d . . . . .
H44 H 0.482556 -0.090009 1.447523 0.045 Uiso 1 1 calc R U . . .
C45 C 0.7147(6) 0.0896(4) 1.3554(3) 0.0510(14) Uani 1 1 d . . . . .
H45 H 0.776182 0.135619 1.332634 0.061 Uiso 1 1 calc R U . . .
C46 C 0.5014(5) 0.0533(4) 1.4227(2) 0.0382(10) Uani 1 1 d . . . . .
H46 H 0.413889 0.073834 1.446005 0.046 Uiso 1 1 calc R U . . .
C47 C 0.5876(5) 0.1220(4) 1.3884(2) 0.0369(10) Uani 1 1 d . . . . .
C48 C 0.5448(6) 0.2276(4) 1.3896(2) 0.0419(11) Uani 1 1 d . . . . .
C49 C 0.1985(6) 0.4338(4) 0.5257(2) 0.0455(12) Uani 1 1 d . . . . .
H49 H 0.210530 0.485455 0.548082 0.055 Uiso 1 1 calc R U . . .
C50 C 0.0608(9) 0.3061(6) 0.5118(4) 0.088(2) Uani 1 1 d . . . . .
H50A H -0.005311 0.326207 0.484787 0.131 Uiso 1 1 calc R U . . .
H50B H 0.023094 0.254208 0.542344 0.131 Uiso 1 1 calc R U . . .
H50C H 0.149632 0.282320 0.487730 0.131 Uiso 1 1 calc R U . . .
C51 C -0.0255(7) 0.4186(6) 0.5922(3) 0.078(2) Uani 1 1 d . . . . .
H51A H -0.037460 0.365601 0.625159 0.116 Uiso 1 1 calc R U . . .
H51B H -0.113063 0.433735 0.577665 0.116 Uiso 1 1 calc R U . . .
H51C H 0.000632 0.476342 0.607584 0.116 Uiso 1 1 calc R U . . .
C52 C -0.0378(10) 0.3212(6) 0.3333(4) 0.082(2) Uani 1 1 d . . . . .
H52 H -0.132404 0.316776 0.353336 0.099 Uiso 1 1 calc R U . . .
C53 C -0.1070(10) 0.2919(7) 0.2389(4) 0.094(3) Uani 1 1 d . . . . .
H53A H -0.197291 0.287802 0.266981 0.141 Uiso 1 1 calc R U . . .
H53B H -0.083810 0.231651 0.218928 0.141 Uiso 1 1 calc R U . . .
H53C H -0.112148 0.347019 0.207951 0.141 Uiso 1 1 calc R U . . .
C54 C 0.1451(10) 0.3146(7) 0.2393(6) 0.115(3) Uani 1 1 d . . . . .
H54A H 0.154803 0.380238 0.218481 0.172 Uiso 1 1 calc R U . . .
H54B H 0.168163 0.266840 0.209191 0.172 Uiso 1 1 calc R U . . .
H54C H 0.208666 0.302610 0.268169 0.172 Uiso 1 1 calc R U . . .
C55 C 0.3207(7) 0.6255(6) 0.2419(3) 0.0662(16) Uani 1 1 d . . . . .
H55 H 0.318459 0.653862 0.278704 0.079 Uiso 1 1 calc R U . . .
C56 C 0.4128(11) 0.7731(7) 0.1853(7) 0.149(5) Uani 1 1 d . . . . .
H56A H 0.394190 0.796724 0.225886 0.224 Uiso 1 1 calc R U . . .
H56B H 0.363366 0.816804 0.158264 0.224 Uiso 1 1 calc R U . . .
H56C H 0.513153 0.771397 0.168650 0.224 Uiso 1 1 calc R U . . .
C57 C 0.3762(13) 0.6411(11) 0.1330(4) 0.152(5) Uani 1 1 d . . . . .
H57A H 0.473273 0.619450 0.117268 0.228 Uiso 1 1 calc R U . . .
H57B H 0.344729 0.692019 0.103965 0.228 Uiso 1 1 calc R U . . .
H57C H 0.317490 0.585999 0.138260 0.228 Uiso 1 1 calc R U . . .
C58 C 0.593(2) 0.2730(9) 1.1243(6) 0.238(11) Uani 1 1 d . . . . .
H58 H 0.586584 0.205206 1.135307 0.286 Uiso 1 1 calc R U . . .
C59 C 0.5151(14) 0.2977(12) 1.2303(5) 0.156(5) Uani 1 1 d . . . . .
H59A H 0.418043 0.280228 1.241297 0.234 Uiso 1 1 calc R U . . .
H59B H 0.525118 0.355915 1.249585 0.234 Uiso 1 1 calc R U . . .
H59C H 0.575838 0.243809 1.244362 0.234 Uiso 1 1 calc R U . . .
C60 C 0.511(5) 0.4080(19) 1.1504(13) 0.56(4) Uani 1 1 d . . . . .
H60A H 0.436703 0.432198 1.182620 0.845 Uiso 1 1 calc R U . . .
H60B H 0.475014 0.409855 1.112648 0.845 Uiso 1 1 calc R U . . .
H60C H 0.589648 0.449131 1.143579 0.845 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O1 2.371(4) . ?
Ho1 O2 2.463(4) . ?
Ho1 O3 2.245(4) . ?
Ho1 O4 2.345(4) . ?
Ho1 O5 2.306(4) . ?
Ho1 O10 2.296(4) 2_666 ?
Ho1 O15 2.412(4) 1_554 ?
Ho1 O16 2.412(4) 1_554 ?
Ho2 O6 2.275(3) . ?
Ho2 O7 2.428(3) . ?
Ho2 O8 2.417(4) . ?
Ho2 O9 2.250(3) . ?
Ho2 O11 2.328(3) 2_657 ?
Ho2 O12 2.283(3) 2_757 ?
Ho2 O13 2.458(3) 2_756 ?
Ho2 O14 2.468(3) 2_756 ?
O1 C16 1.261(7) . ?
O2 C16 1.258(6) . ?
O3 C17 1.261(6) . ?
O4 H4A 0.8692 . ?
O4 H4B 0.8712 . ?
O5 C49 1.220(7) . ?
O6 C32 1.261(5) . ?
O7 H7A 0.8709 . ?
O7 H7B 0.8688 . ?
O8 H8A 0.8753 . ?
O8 H8B 0.8759 . ?
O9 C33 1.248(6) . ?
O10 C17 1.240(6) . ?
O11 C32 1.258(5) . ?
O12 C33 1.255(5) . ?
O13 C1 1.278(6) . ?
O14 C1 1.276(6) . ?
O15 C48 1.267(6) . ?
O16 C48 1.258(6) . ?
O17 C58 1.170(11) . ?
O18 C52 1.226(9) . ?
O19 C55 1.222(9) . ?
N1 C49 1.306(7) . ?
N1 C50 1.461(9) . ?
N1 C51 1.447(8) . ?
N2 C52 1.372(11) . ?
N2 C53 1.455(11) . ?
N2 C54 1.479(11) . ?
N3 C55 1.327(9) . ?
N3 C56 1.412(11) . ?
N3 C57 1.419(12) . ?
N4 C58 1.181(12) . ?
N4 C59 1.385(13) . ?
N4 C60 1.34(2) . ?
C1 C2 1.498(7) . ?
C2 C3 1.379(7) . ?
C2 C4 1.387(7) . ?
C3 H3 0.9500 . ?
C3 C5 1.386(8) . ?
C4 H4 0.9500 . ?
C4 C7 1.391(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(8) . ?
C6 C7 1.397(8) . ?
C6 C8 1.475(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.325(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.490(8) . ?
C10 C11 1.347(9) . ?
C10 C12 1.377(8) . ?
C11 H11 0.9500 . ?
C11 C13 1.391(10) . ?
C12 H12 0.9500 . ?
C12 C14 1.389(9) . ?
C13 H13 0.9500 . ?
C13 C15 1.372(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.362(8) . ?
C15 C16 1.489(7) . ?
C17 C18 1.496(7) . ?
C18 C19 1.383(7) . ?
C18 C20 1.392(7) . ?
C19 H19 0.9500 . ?
C19 C21 1.385(7) . ?
C20 H20 0.9500 . ?
C20 C22 1.390(8) . ?
C21 H21 0.9500 . ?
C21 C23 1.391(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(7) . ?
C23 C24 1.468(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.342(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.491(7) . ?
C26 C27 1.384(8) . ?
C26 C28 1.388(8) . ?
C27 H27 0.9500 . ?
C27 C29 1.394(7) . ?
C28 H28 0.9500 . ?
C28 C30 1.378(7) . ?
C29 H29 0.9500 . ?
C29 C31 1.394(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(7) . ?
C31 C32 1.501(6) . ?
C33 C34 1.496(6) . ?
C34 C35 1.396(7) . ?
C34 C36 1.375(7) . ?
C35 H35 0.9500 . ?
C35 C37 1.381(7) . ?
C36 H36 0.9500 . ?
C36 C38 1.382(7) . ?
C37 H37 0.9500 . ?
C37 C39 1.387(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(7) . ?
C39 C40 1.480(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.332(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.486(7) . ?
C42 C43 1.399(7) . ?
C42 C44 1.372(7) . ?
C43 H43 0.9500 . ?
C43 C45 1.385(8) . ?
C44 H44 0.9500 . ?
C44 C46 1.378(7) . ?
C45 H45 0.9500 . ?
C45 C47 1.382(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(7) . ?
C47 C48 1.490(7) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho1 O2 53.71(13) . . ?
O1 Ho1 O15 82.31(14) . 1_554 ?
O1 Ho1 O16 123.05(15) . 1_554 ?
O3 Ho1 O1 132.16(14) . . ?
O3 Ho1 O2 78.45(12) . . ?
O3 Ho1 O4 158.29(14) . . ?
O3 Ho1 O5 83.88(15) . . ?
O3 Ho1 O10 95.24(14) . 2_666 ?
O3 Ho1 O15 85.36(14) . 1_554 ?
O3 Ho1 O16 83.30(14) . 1_554 ?
O4 Ho1 O1 69.25(15) . . ?
O4 Ho1 O2 122.81(14) . . ?
O4 Ho1 O15 95.74(16) . 1_554 ?
O4 Ho1 O16 79.97(16) . 1_554 ?
O5 Ho1 O1 138.51(15) . . ?
O5 Ho1 O2 151.03(14) . . ?
O5 Ho1 O4 78.13(16) . . ?
O5 Ho1 O15 126.92(14) . 1_554 ?
O5 Ho1 O16 73.28(14) . 1_554 ?
O10 Ho1 O1 78.52(15) 2_666 . ?
O10 Ho1 O2 80.68(14) 2_666 . ?
O10 Ho1 O4 92.93(17) 2_666 . ?
O10 Ho1 O5 78.26(15) 2_666 . ?
O10 Ho1 O15 154.58(14) 2_666 1_554 ?
O10 Ho1 O16 151.50(14) 2_666 1_554 ?
O15 Ho1 O2 74.53(12) 1_554 . ?
O16 Ho1 O2 126.34(13) 1_554 . ?
O16 Ho1 O15 53.88(12) 1_554 1_554 ?
O6 Ho2 O7 71.29(12) . . ?
O6 Ho2 O8 138.66(13) . . ?
O6 Ho2 O11 104.45(11) . 2_657 ?
O6 Ho2 O12 83.48(12) . 2_757 ?
O6 Ho2 O13 79.51(12) . 2_756 ?
O6 Ho2 O14 72.72(12) . 2_756 ?
O7 Ho2 O13 145.22(11) . 2_756 ?
O7 Ho2 O14 129.83(11) . 2_756 ?
O8 Ho2 O7 70.76(12) . . ?
O8 Ho2 O13 127.50(12) . 2_756 ?
O8 Ho2 O14 147.29(13) . 2_756 ?
O9 Ho2 O6 149.44(13) . . ?
O9 Ho2 O7 138.93(12) . . ?
O9 Ho2 O8 71.02(13) . . ?
O9 Ho2 O11 84.10(12) . 2_657 ?
O9 Ho2 O12 102.19(12) . 2_757 ?
O9 Ho2 O13 73.10(12) . 2_756 ?
O9 Ho2 O14 80.10(12) . 2_756 ?
O11 Ho2 O7 76.08(12) 2_657 . ?
O11 Ho2 O8 81.64(13) 2_657 . ?
O11 Ho2 O13 130.74(12) 2_657 2_756 ?
O11 Ho2 O14 80.41(12) 2_657 2_756 ?
O12 Ho2 O7 82.58(12) 2_757 . ?
O12 Ho2 O8 76.02(13) 2_757 . ?
O12 Ho2 O11 153.15(13) 2_757 2_657 ?
O12 Ho2 O13 75.60(12) 2_757 2_756 ?
O12 Ho2 O14 126.25(12) 2_757 2_756 ?
O13 Ho2 O14 53.38(11) 2_756 2_756 ?
C16 O1 Ho1 95.0(3) . . ?
C16 O2 Ho1 90.7(3) . . ?
C17 O3 Ho1 151.6(4) . . ?
Ho1 O4 H4A 127.5 . . ?
Ho1 O4 H4B 127.8 . . ?
H4A O4 H4B 104.4 . . ?
C49 O5 Ho1 162.6(4) . . ?
C32 O6 Ho2 175.3(3) . . ?
Ho2 O7 H7A 109.5 . . ?
Ho2 O7 H7B 109.3 . . ?
H7A O7 H7B 104.6 . . ?
Ho2 O8 H8A 109.7 . . ?
Ho2 O8 H8B 109.3 . . ?
H8A O8 H8B 104.1 . . ?
C33 O9 Ho2 173.7(3) . . ?
C17 O10 Ho1 142.4(3) . 2_666 ?
C32 O11 Ho2 128.7(3) . 2_657 ?
C33 O12 Ho2 135.7(3) . 2_757 ?
C1 O13 Ho2 93.5(3) . 2_756 ?
C1 O14 Ho2 93.1(3) . 2_756 ?
C48 O15 Ho1 92.8(3) . 1_556 ?
C48 O16 Ho1 93.0(3) . 1_556 ?
C49 N1 C50 120.5(6) . . ?
C49 N1 C51 121.8(6) . . ?
C51 N1 C50 117.7(6) . . ?
C52 N2 C53 119.5(8) . . ?
C52 N2 C54 121.1(8) . . ?
C53 N2 C54 118.9(8) . . ?
C55 N3 C56 125.0(9) . . ?
C55 N3 C57 120.9(8) . . ?
C56 N3 C57 114.0(9) . . ?
C58 N4 C59 139.0(12) . . ?
C58 N4 C60 110.3(16) . . ?
C60 N4 C59 109.7(14) . . ?
O13 C1 Ho2 59.8(2) . 2_756 ?
O13 C1 C2 119.9(4) . . ?
O14 C1 Ho2 60.3(2) . 2_756 ?
O14 C1 O13 120.1(4) . . ?
O14 C1 C2 120.1(4) . . ?
C2 C1 Ho2 179.6(4) . 2_756 ?
C3 C2 C1 121.1(5) . . ?
C3 C2 C4 118.6(5) . . ?
C4 C2 C1 120.2(4) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C5 120.8(5) . . ?
C5 C3 H3 119.6 . . ?
C2 C4 H4 119.5 . . ?
C2 C4 C7 121.0(5) . . ?
C7 C4 H4 119.5 . . ?
C3 C5 H5 119.4 . . ?
C3 C5 C6 121.1(5) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 117.8(5) . . ?
C5 C6 C8 118.4(5) . . ?
C7 C6 C8 123.7(5) . . ?
C4 C7 C6 120.5(5) . . ?
C4 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C6 C8 H8 115.0 . . ?
C9 C8 C6 130.1(5) . . ?
C9 C8 H8 115.0 . . ?
C8 C9 H9 115.7 . . ?
C8 C9 C10 128.6(5) . . ?
C10 C9 H9 115.7 . . ?
C11 C10 C9 120.6(6) . . ?
C11 C10 C12 117.7(6) . . ?
C12 C10 C9 121.5(6) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C13 120.7(6) . . ?
C13 C11 H11 119.7 . . ?
C10 C12 H12 119.3 . . ?
C10 C12 C14 121.4(6) . . ?
C14 C12 H12 119.3 . . ?
C11 C13 H13 119.1 . . ?
C15 C13 C11 121.9(7) . . ?
C15 C13 H13 119.1 . . ?
C12 C14 H14 119.6 . . ?
C15 C14 C12 120.7(6) . . ?
C15 C14 H14 119.6 . . ?
C13 C15 C16 120.7(6) . . ?
C14 C15 C13 117.1(6) . . ?
C14 C15 C16 122.1(5) . . ?
O1 C16 Ho1 58.2(3) . . ?
O1 C16 C15 118.6(5) . . ?
O2 C16 Ho1 62.3(3) . . ?
O2 C16 O1 120.3(5) . . ?
O2 C16 C15 121.1(5) . . ?
C15 C16 Ho1 173.0(4) . . ?
O3 C17 C18 117.3(5) . . ?
O10 C17 O3 124.7(5) . . ?
O10 C17 C18 118.0(5) . . ?
C19 C18 C17 121.7(4) . . ?
C19 C18 C20 118.7(5) . . ?
C20 C18 C17 119.6(5) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C21 120.5(5) . . ?
C21 C19 H19 119.8 . . ?
C18 C20 H20 119.6 . . ?
C22 C20 C18 120.8(5) . . ?
C22 C20 H20 119.6 . . ?
C19 C21 H21 119.2 . . ?
C19 C21 C23 121.6(5) . . ?
C23 C21 H21 119.2 . . ?
C20 C22 H22 119.7 . . ?
C20 C22 C23 120.5(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C23 C22 117.9(5) . . ?
C21 C23 C24 118.6(5) . . ?
C22 C23 C24 123.5(5) . . ?
C23 C24 H24 114.7 . . ?
C25 C24 C23 130.7(5) . . ?
C25 C24 H24 114.7 . . ?
C24 C25 H25 115.0 . . ?
C24 C25 C26 129.9(5) . . ?
C26 C25 H25 115.0 . . ?
C27 C26 C25 121.1(5) . . ?
C27 C26 C28 118.4(5) . . ?
C28 C26 C25 120.4(5) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C29 120.9(5) . . ?
C29 C27 H27 119.6 . . ?
C26 C28 H28 119.3 . . ?
C30 C28 C26 121.4(5) . . ?
C30 C28 H28 119.3 . . ?
C27 C29 H29 120.0 . . ?
C31 C29 C27 119.9(5) . . ?
C31 C29 H29 120.0 . . ?
C28 C30 H30 119.9 . . ?
C28 C30 C31 120.3(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C31 C32 120.1(4) . . ?
C30 C31 C29 119.1(4) . . ?
C30 C31 C32 120.7(4) . . ?
O6 C32 C31 118.4(4) . . ?
O11 C32 O6 123.1(4) . . ?
O11 C32 C31 118.5(4) . . ?
O9 C33 O12 124.1(4) . . ?
O9 C33 C34 119.1(4) . . ?
O12 C33 C34 116.7(4) . . ?
C35 C34 C33 120.3(4) . . ?
C36 C34 C33 121.5(4) . . ?
C36 C34 C35 118.2(4) . . ?
C34 C35 H35 119.7 . . ?
C37 C35 C34 120.6(5) . . ?
C37 C35 H35 119.7 . . ?
C34 C36 H36 119.6 . . ?
C34 C36 C38 120.7(5) . . ?
C38 C36 H36 119.6 . . ?
C35 C37 H37 119.4 . . ?
C35 C37 C39 121.2(5) . . ?
C39 C37 H37 119.4 . . ?
C36 C38 H38 119.2 . . ?
C39 C38 C36 121.7(5) . . ?
C39 C38 H38 119.2 . . ?
C37 C39 C40 120.9(5) . . ?
C38 C39 C37 117.6(5) . . ?
C38 C39 C40 121.5(5) . . ?
C39 C40 H40 116.6 . . ?
C41 C40 C39 126.7(5) . . ?
C41 C40 H40 116.6 . . ?
C40 C41 H41 116.3 . . ?
C40 C41 C42 127.4(5) . . ?
C42 C41 H41 116.3 . . ?
C43 C42 C41 123.6(5) . . ?
C44 C42 C41 118.4(4) . . ?
C44 C42 C43 117.9(5) . . ?
C42 C43 H43 119.8 . . ?
C45 C43 C42 120.3(5) . . ?
C45 C43 H43 119.8 . . ?
C42 C44 H44 119.1 . . ?
C42 C44 C46 121.9(5) . . ?
C46 C44 H44 119.1 . . ?
C43 C45 H45 119.4 . . ?
C47 C45 C43 121.2(5) . . ?
C47 C45 H45 119.4 . . ?
C44 C46 H46 119.8 . . ?
C44 C46 C47 120.4(5) . . ?
C47 C46 H46 119.8 . . ?
C45 C47 C46 118.2(5) . . ?
C45 C47 C48 121.5(5) . . ?
C46 C47 C48 120.2(5) . . ?
O15 C48 Ho1 60.1(3) . 1_556 ?
O15 C48 C47 120.3(5) . . ?
O16 C48 Ho1 60.1(3) . 1_556 ?
O16 C48 O15 119.9(5) . . ?
O16 C48 C47 119.8(5) . . ?
C47 C48 Ho1 172.2(4) . 1_556 ?
O5 C49 N1 124.7(6) . . ?
O5 C49 H49 117.6 . . ?
N1 C49 H49 117.6 . . ?
N1 C50 H50A 109.5 . . ?
N1 C50 H50B 109.5 . . ?
N1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N1 C51 H51A 109.5 . . ?
N1 C51 H51B 109.5 . . ?
N1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O18 C52 N2 121.3(9) . . ?
O18 C52 H52 119.4 . . ?
N2 C52 H52 119.4 . . ?
N2 C53 H53A 109.5 . . ?
N2 C53 H53B 109.5 . . ?
N2 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N2 C54 H54A 109.5 . . ?
N2 C54 H54B 109.5 . . ?
N2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O19 C55 N3 125.7(7) . . ?
O19 C55 H55 117.2 . . ?
N3 C55 H55 117.2 . . ?
N3 C56 H56A 109.5 . . ?
N3 C56 H56B 109.5 . . ?
N3 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N3 C57 H57A 109.5 . . ?
N3 C57 H57B 109.5 . . ?
N3 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O17 C58 N4 139.9(13) . . ?
O17 C58 H58 110.0 . . ?
N4 C58 H58 110.0 . . ?
N4 C59 H59A 109.5 . . ?
N4 C59 H59B 109.5 . . ?
N4 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N4 C60 H60A 109.5 . . ?
N4 C60 H60B 109.5 . . ?
N4 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
O4 H4A O19 0.87 1.90 2.757(6) 169.9 . yes
O4 H4B O18 0.87 1.96 2.799(7) 161.3 . yes
O7 H7A O14 0.87 1.96 2.816(5) 166.2 1_456 yes
O8 H8A O13 0.88 2.14 2.827(5) 134.9 1_556 yes
O8 H8B O17 0.88 2.08 2.755(7) 133.2 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O1 C16 O2 -5.3(5) . . . . ?
Ho1 O1 C16 C15 172.9(4) . . . . ?
Ho1 O2 C16 O1 5.1(5) . . . . ?
Ho1 O2 C16 C15 -173.1(4) . . . . ?
Ho1 O3 C17 O10 -66.0(9) . . . . ?
Ho1 O3 C17 C18 115.5(7) . . . . ?
Ho1 O5 C49 N1 158.3(10) . . . . ?
Ho1 O10 C17 O3 -23.3(10) 2_666 . . . ?
Ho1 O10 C17 C18 155.1(5) 2_666 . . . ?
Ho1 O15 C48 O16 6.6(5) 1_556 . . . ?
Ho1 O15 C48 C47 -171.0(4) 1_556 . . . ?
Ho1 O16 C48 O15 -6.6(5) 1_556 . . . ?
Ho1 O16 C48 C47 171.0(4) 1_556 . . . ?
Ho2 O11 C32 O6 -5.5(7) 2_657 . . . ?
Ho2 O11 C32 C31 175.2(3) 2_657 . . . ?
Ho2 O12 C33 O9 11.2(7) 2_757 . . . ?
Ho2 O12 C33 C34 -169.4(3) 2_757 . . . ?
Ho2 O13 C1 O14 0.5(5) 2_756 . . . ?
Ho2 O13 C1 C2 -179.8(4) 2_756 . . . ?
Ho2 O14 C1 O13 -0.5(5) 2_756 . . . ?
Ho2 O14 C1 C2 179.8(4) 2_756 . . . ?
O3 C17 C18 C19 4.5(7) . . . . ?
O3 C17 C18 C20 -176.6(5) . . . . ?
O9 C33 C34 C35 -11.2(7) . . . . ?
O9 C33 C34 C36 169.3(5) . . . . ?
O10 C17 C18 C19 -174.0(5) . . . . ?
O10 C17 C18 C20 4.9(8) . . . . ?
O12 C33 C34 C35 169.4(5) . . . . ?
O12 C33 C34 C36 -10.1(7) . . . . ?
O13 C1 C2 C3 176.2(5) . . . . ?
O13 C1 C2 C4 -6.4(7) . . . . ?
O14 C1 C2 C3 -4.1(7) . . . . ?
O14 C1 C2 C4 173.4(5) . . . . ?
C1 C2 C3 C5 175.5(5) . . . . ?
C1 C2 C4 C7 -174.8(5) . . . . ?
C2 C3 C5 C6 -0.2(10) . . . . ?
C2 C4 C7 C6 -1.2(9) . . . . ?
C3 C2 C4 C7 2.7(8) . . . . ?
C3 C5 C6 C7 1.7(9) . . . . ?
C3 C5 C6 C8 -174.7(6) . . . . ?
C4 C2 C3 C5 -2.0(9) . . . . ?
C5 C6 C7 C4 -1.0(9) . . . . ?
C5 C6 C8 C9 -163.2(7) . . . . ?
C6 C8 C9 C10 7.7(12) . . . . ?
C7 C6 C8 C9 20.6(11) . . . . ?
C8 C6 C7 C4 175.2(6) . . . . ?
C8 C9 C10 C11 -120.8(9) . . . . ?
C8 C9 C10 C12 64.1(10) . . . . ?
C9 C10 C11 C13 179.0(8) . . . . ?
C9 C10 C12 C14 176.6(6) . . . . ?
C10 C11 C13 C15 4.9(14) . . . . ?
C10 C12 C14 C15 4.2(10) . . . . ?
C11 C10 C12 C14 1.4(10) . . . . ?
C11 C13 C15 C14 0.6(12) . . . . ?
C11 C13 C15 C16 -178.6(8) . . . . ?
C12 C10 C11 C13 -5.8(12) . . . . ?
C12 C14 C15 C13 -5.0(10) . . . . ?
C12 C14 C15 C16 174.2(5) . . . . ?
C13 C15 C16 O1 16.5(9) . . . . ?
C13 C15 C16 O2 -165.3(6) . . . . ?
C14 C15 C16 O1 -162.7(6) . . . . ?
C14 C15 C16 O2 15.5(8) . . . . ?
C17 C18 C19 C21 -178.9(5) . . . . ?
C17 C18 C20 C22 179.6(5) . . . . ?
C18 C19 C21 C23 -1.0(8) . . . . ?
C18 C20 C22 C23 -0.4(9) . . . . ?
C19 C18 C20 C22 -1.5(8) . . . . ?
C19 C21 C23 C22 -0.9(8) . . . . ?
C19 C21 C23 C24 178.9(5) . . . . ?
C20 C18 C19 C21 2.2(8) . . . . ?
C20 C22 C23 C21 1.6(9) . . . . ?
C20 C22 C23 C24 -178.2(6) . . . . ?
C21 C23 C24 C25 -165.7(7) . . . . ?
C22 C23 C24 C25 14.1(11) . . . . ?
C23 C24 C25 C26 2.9(13) . . . . ?
C24 C25 C26 C27 64.7(10) . . . . ?
C24 C25 C26 C28 -118.7(8) . . . . ?
C25 C26 C27 C29 176.3(6) . . . . ?
C25 C26 C28 C30 -177.4(5) . . . . ?
C26 C27 C29 C31 1.0(9) . . . . ?
C26 C28 C30 C31 1.3(9) . . . . ?
C27 C26 C28 C30 -0.7(9) . . . . ?
C27 C29 C31 C30 -0.4(8) . . . . ?
C27 C29 C31 C32 178.7(5) . . . . ?
C28 C26 C27 C29 -0.4(9) . . . . ?
C28 C30 C31 C29 -0.7(8) . . . . ?
C28 C30 C31 C32 -179.8(5) . . . . ?
C29 C31 C32 O6 -173.0(5) . . . . ?
C29 C31 C32 O11 6.3(7) . . . . ?
C30 C31 C32 O6 6.0(7) . . . . ?
C30 C31 C32 O11 -174.6(5) . . . . ?
C33 C34 C35 C37 -179.4(5) . . . . ?
C33 C34 C36 C38 -179.5(5) . . . . ?
C34 C35 C37 C39 -0.6(10) . . . . ?
C34 C36 C38 C39 -1.6(9) . . . . ?
C35 C34 C36 C38 0.9(8) . . . . ?
C35 C37 C39 C38 0.0(9) . . . . ?
C35 C37 C39 C40 -179.0(6) . . . . ?
C36 C34 C35 C37 0.2(8) . . . . ?
C36 C38 C39 C37 1.2(8) . . . . ?
C36 C38 C39 C40 -179.9(5) . . . . ?
C37 C39 C40 C41 -58.5(8) . . . . ?
C38 C39 C40 C41 122.6(7) . . . . ?
C39 C40 C41 C42 -4.0(10) . . . . ?
C40 C41 C42 C43 -34.6(9) . . . . ?
C40 C41 C42 C44 146.5(6) . . . . ?
C41 C42 C43 C45 -179.9(6) . . . . ?
C41 C42 C44 C46 -178.8(5) . . . . ?
C42 C43 C45 C47 -1.0(10) . . . . ?
C42 C44 C46 C47 -1.5(8) . . . . ?
C43 C42 C44 C46 2.3(8) . . . . ?
C43 C45 C47 C46 1.8(9) . . . . ?
C43 C45 C47 C48 179.6(6) . . . . ?
C44 C42 C43 C45 -1.0(9) . . . . ?
C44 C46 C47 C45 -0.5(8) . . . . ?
C44 C46 C47 C48 -178.3(5) . . . . ?
C45 C47 C48 O15 3.6(8) . . . . ?
C45 C47 C48 O16 -174.0(5) . . . . ?
C46 C47 C48 O15 -178.6(5) . . . . ?
C46 C47 C48 O16 3.8(8) . . . . ?
C50 N1 C49 O5 2.9(9) . . . . ?
C51 N1 C49 O5 -178.1(6) . . . . ?
C53 N2 C52 O18 -174.1(8) . . . . ?
C54 N2 C52 O18 -1.9(12) . . . . ?
C56 N3 C55 O19 -179.2(8) . . . . ?
C57 N3 C55 O19 -1.6(13) . . . . ?
C59 N4 C58 O17 -169(2) . . . . ?
C60 N4 C58 O17 24(5) . . . . ?

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

data_mof10_er_3d
_database_code_depnum_ccdc_archive 'CCDC 2088056'
loop_
_audit_author_name
_audit_author_address
'Lucy Hunter'
;Newcastle University 
United Kingdom
;
_audit_update_record             
;
2023-02-10 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H43 Er2 N O16, C3 H7 N O'
_chemical_formula_sum            'C54 H50 Er2 N2 O17'
_chemical_formula_weight         1333.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Er Er -9.4367 3.9380 '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'

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

_cell_length_a                   9.6965(6)
_cell_length_b                   13.7603(9)
_cell_length_c                   22.5832(14)
_cell_angle_alpha                83.287(2)
_cell_angle_beta                 78.791(2)
_cell_angle_gamma                84.572(2)
_cell_volume                     2927.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9514
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.38
_cell_measurement_theta_min      4.72
_shelx_estimated_absorpt_T_max   0.598
_shelx_estimated_absorpt_T_min   0.481
_exptl_absorpt_coefficient_mu    5.725
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1398 before and 0.1000 after correction.
The Ratio of minimum to maximum transmission is 0.7987.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            128202
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.314
_diffrn_reflns_theta_min         3.243
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10363
_reflns_number_total             11247
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.447
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         11247
_refine_ls_number_restraints     562
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+7.4446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          
'Framework contains solvent accesible voids. 3 DMF moleculeS in these voids were heavily disordered over multiple positions, therefore, a sensible model was not achieved. The associated electron density was masked out using the olex2 solvent mask routine'
_olex2_refinement_description    
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2.a Rotating group:
 O1(H1A,H1B), O2(H2A,H2B), O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C35(H35), C36(H36), C37(H37), C38(H38),
 C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49), C53(H53)
2.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,
 H54C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.74467(2) 0.01757(2) 0.50384(2) 0.02434(8) Uani 1 1 d . . . . .
Er2 Er 0.51141(3) 0.57066(2) 0.09685(2) 0.03881(9) Uani 1 1 d . . . . .
O1 O 0.6010(3) 0.1670(2) 0.48778(12) 0.0319(6) Uani 1 1 d . . . . .
H1A H 0.512414 0.154333 0.485814 0.048 Uiso 1 1 d R U . . .
H1B H 0.631540 0.198888 0.450906 0.048 Uiso 1 1 d R U . . .
O2 O 0.8369(3) 0.1487(2) 0.54164(15) 0.0418(7) Uani 1 1 d . . . . .
H2A H 0.923461 0.129984 0.553864 0.063 Uiso 1 1 d R U . . .
H2B H 0.780999 0.167973 0.577697 0.063 Uiso 1 1 d R U . . .
O3 O 0.6105(3) -0.0036(2) 0.43534(12) 0.0321(6) Uani 1 1 d . . . . .
O4 O 0.8947(3) -0.0469(2) 0.56422(12) 0.0361(6) Uani 1 1 d . . . . .
O5 O 1.1125(3) -0.0866(2) 0.57968(12) 0.0306(5) Uani 1 1 d . . . . .
O6 O 0.4133(2) -0.0260(2) 0.40523(11) 0.0303(5) Uani 1 1 d . . . . .
O7 O 0.7028(4) 0.5581(4) 0.14646(17) 0.0715(12) Uani 1 1 d . . . . .
H7A H 0.676591 0.535932 0.184376 0.107 Uiso 1 1 d R U . . .
H7B H 0.728133 0.616728 0.147850 0.107 Uiso 1 1 d R U . . .
O8 O 0.7016(4) 0.5846(3) 0.01878(15) 0.0560(9) Uani 1 1 d . . . . .
O9 O 0.4482(4) 0.4856(3) 0.19413(15) 0.0522(8) Uani 1 1 d . . . . .
O10 O 0.2770(3) 0.5127(2) 0.14241(13) 0.0436(7) Uani 1 1 d . . . . .
O11 O 0.5527(4) 0.4130(2) 0.07453(15) 0.0514(8) Uani 1 1 d . . . . .
O12 O 0.6098(4) 0.3823(2) -0.02230(14) 0.0456(7) Uani 1 1 d . . . . .
O13 O 0.6249(4) 0.2955(2) 0.85393(15) 0.0532(8) Uani 1 1 d . . . . .
O14 O 0.4306(4) 0.2612(3) 0.9176(2) 0.0663(11) Uani 1 1 d . . . . .
O15 O -0.1257(3) 0.87542(19) 0.45669(12) 0.0309(5) Uani 1 1 d . . . . .
O16 O -0.3209(3) 0.84801(19) 0.52258(13) 0.0313(5) Uani 1 1 d . . . . .
O17 O 0.7188(5) 0.4454(4) 0.2500(2) 0.0918(16) Uani 1 1 d . . . . .
N1 N 0.9112(4) 0.6160(3) -0.03985(19) 0.0534(10) Uani 1 1 d . . . . .
N2 N 0.6253(5) 0.3229(4) 0.3166(2) 0.0616(11) Uani 1 1 d . . . . .
C1 C -0.2163(4) 0.8172(3) 0.48457(18) 0.0298(7) Uani 1 1 d . . . . .
C2 C -0.1983(4) 0.7116(3) 0.47289(17) 0.0315(8) Uani 1 1 d . . . . .
C3 C -0.0788(5) 0.6752(3) 0.4342(2) 0.0424(10) Uani 1 1 d . . . . .
H3 H -0.011256 0.718942 0.413262 0.051 Uiso 1 1 calc R U . . .
C4 C -0.2964(5) 0.6468(3) 0.5022(2) 0.0436(10) Uani 1 1 d . . . . .
H4 H -0.378678 0.670229 0.528342 0.052 Uiso 1 1 calc R U . . .
C5 C -0.0576(5) 0.5770(4) 0.4259(2) 0.0498(11) Uani 1 1 d . . . . .
H5 H 0.024735 0.553807 0.399748 0.060 Uiso 1 1 calc R U . . .
C6 C -0.2755(5) 0.5484(3) 0.4936(2) 0.0469(11) Uani 1 1 d . . . . .
H6 H -0.344385 0.505239 0.513976 0.056 Uiso 1 1 calc R U . . .
C7 C -0.1565(5) 0.5106(3) 0.4559(2) 0.0412(9) Uani 1 1 d . . . . .
C8 C -0.1343(6) 0.4037(3) 0.4533(2) 0.0497(11) Uani 1 1 d . . . . .
H8 H -0.191126 0.366078 0.485199 0.060 Uiso 1 1 calc R U . . .
C9 C -0.0475(6) 0.3511(3) 0.4138(2) 0.0511(11) Uani 1 1 d . . . . .
H9 H -0.044640 0.281958 0.423580 0.061 Uiso 1 1 calc R U . . .
C10 C 0.0455(5) 0.3861(3) 0.3563(2) 0.0437(10) Uani 1 1 d . . . . .
C11 C 0.1858(6) 0.3581(4) 0.3466(2) 0.0555(12) Uani 1 1 d . . . . .
H11 H 0.223919 0.315650 0.376626 0.067 Uiso 1 1 calc R U . . .
C12 C -0.0089(6) 0.4413(4) 0.3100(2) 0.0583(13) Uani 1 1 d . . . . .
H12 H -0.107147 0.459636 0.315455 0.070 Uiso 1 1 calc R U . . .
C13 C 0.2735(6) 0.3907(4) 0.2935(2) 0.0559(12) Uani 1 1 d . . . . .
H13 H 0.371911 0.373351 0.288728 0.067 Uiso 1 1 calc R U . . .
C14 C 0.0783(6) 0.4709(4) 0.2550(2) 0.0551(12) Uani 1 1 d . . . . .
H14 H 0.038480 0.506821 0.223073 0.066 Uiso 1 1 calc R U . . .
C15 C 0.2213(5) 0.4480(3) 0.24719(19) 0.0393(9) Uani 1 1 d . . . . .
C17 C 0.6074(5) 0.3592(3) 0.0336(2) 0.0403(9) Uani 1 1 d . . . . .
C18 C 0.6764(4) 0.2618(3) 0.05196(19) 0.0363(8) Uani 1 1 d . . . . .
C19 C 0.7414(4) 0.1998(3) 0.00928(18) 0.0362(8) Uani 1 1 d . . . . .
H19 H 0.744324 0.219744 -0.032636 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6743(5) 0.2309(3) 0.1132(2) 0.0434(10) Uani 1 1 d . . . . .
H20 H 0.629077 0.272453 0.143124 0.052 Uiso 1 1 calc R U . . .
C21 C 0.8019(4) 0.1090(3) 0.02718(19) 0.0402(9) Uani 1 1 d . . . . .
H21 H 0.845187 0.067370 -0.002946 0.048 Uiso 1 1 calc R U . . .
C22 C 0.7370(5) 0.1407(4) 0.1308(2) 0.0466(10) Uani 1 1 d . . . . .
H22 H 0.736480 0.121773 0.172658 0.056 Uiso 1 1 calc R U . . .
C23 C 0.8017(5) 0.0765(3) 0.0880(2) 0.0431(10) Uani 1 1 d . . . . .
C24 C 0.8699(6) -0.0204(4) 0.1030(2) 0.0591(14) Uani 1 1 d . . . . .
H24 H 0.928147 -0.048381 0.069450 0.071 Uiso 1 1 calc R U . . .
C25 C 0.8643(6) -0.0761(4) 0.1558(2) 0.0631(16) Uani 1 1 d . . . . .
H25 H 0.922903 -0.135392 0.154099 0.076 Uiso 1 1 calc R U . . .
C26 C 0.7803(5) -0.0597(3) 0.21689(19) 0.0413(9) Uani 1 1 d . . . . .
C27 C 0.8480(5) -0.0536(4) 0.2645(2) 0.0462(10) Uani 1 1 d . . . . .
H27 H 0.948105 -0.058475 0.257711 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6334(5) -0.0556(4) 0.2283(2) 0.0492(11) Uani 1 1 d . . . . .
H28 H 0.584856 -0.060255 0.196126 0.059 Uiso 1 1 calc R U . . .
C29 C 0.7723(4) -0.0405(3) 0.3219(2) 0.0415(10) Uani 1 1 d . . . . .
H29 H 0.820889 -0.034323 0.353846 0.050 Uiso 1 1 calc R U . . .
C30 C 0.5579(4) -0.0450(3) 0.28589(19) 0.0392(9) Uani 1 1 d . . . . .
H30 H 0.457944 -0.043512 0.293178 0.047 Uiso 1 1 calc R U . . .
C31 C 0.6266(4) -0.0364(3) 0.33327(17) 0.0293(7) Uani 1 1 d . . . . .
C32 C 0.5437(4) -0.0210(3) 0.39583(16) 0.0242(7) Uani 1 1 d . . . . .
C33 C 0.9816(4) -0.0824(3) 0.59721(16) 0.0247(7) Uani 1 1 d . . . . .
C34 C 0.9262(4) -0.1213(2) 0.66137(16) 0.0250(7) Uani 1 1 d . . . . .
C35 C 1.0157(4) -0.1719(3) 0.69636(18) 0.0333(8) Uani 1 1 d . . . . .
H35 H 1.113490 -0.180873 0.680035 0.040 Uiso 1 1 calc R U . . .
C36 C 0.7837(4) -0.1074(3) 0.68582(19) 0.0380(9) Uani 1 1 d . . . . .
H36 H 0.720740 -0.073394 0.661763 0.046 Uiso 1 1 calc R U . . .
C37 C 0.9645(4) -0.2100(3) 0.75539(18) 0.0375(9) Uani 1 1 d . . . . .
H37 H 1.026963 -0.247014 0.778563 0.045 Uiso 1 1 calc R U . . .
C38 C 0.7330(4) -0.1433(3) 0.74561(19) 0.0409(9) Uani 1 1 d . . . . .
H38 H 0.635717 -0.132488 0.762254 0.049 Uiso 1 1 calc R U . . .
C39 C 0.8223(4) -0.1945(3) 0.78099(17) 0.0317(8) Uani 1 1 d . . . . .
C40 C 0.7683(5) -0.2337(3) 0.84434(18) 0.0378(9) Uani 1 1 d . . . . .
H40 H 0.785014 -0.302336 0.854131 0.045 Uiso 1 1 calc R U . . .
C41 C 0.6990(5) -0.1829(3) 0.88891(19) 0.0383(9) Uani 1 1 d . . . . .
H41 H 0.667118 -0.219908 0.926515 0.046 Uiso 1 1 calc R U . . .
C42 C 0.6657(5) -0.0758(3) 0.88684(18) 0.0365(8) Uani 1 1 d . . . . .
C43 C 0.7541(5) -0.0070(3) 0.8517(2) 0.0504(12) Uani 1 1 d . . . . .
H43 H 0.841342 -0.028714 0.828226 0.060 Uiso 1 1 calc R U . . .
C44 C 0.5420(5) -0.0401(3) 0.92194(18) 0.0375(9) Uani 1 1 d . . . . .
H44 H 0.483024 -0.085183 0.947638 0.045 Uiso 1 1 calc R U . . .
C45 C 0.7147(6) 0.0921(4) 0.8513(2) 0.0515(12) Uani 1 1 d . . . . .
H45 H 0.775738 0.137893 0.827539 0.062 Uiso 1 1 calc R U . . .
C46 C 0.5019(5) 0.0586(3) 0.9208(2) 0.0412(9) Uani 1 1 d . . . . .
H46 H 0.415274 0.080479 0.944671 0.049 Uiso 1 1 calc R U . . .
C47 C 0.5874(5) 0.1260(3) 0.88486(19) 0.0390(9) Uani 1 1 d . . . . .
C48 C 0.5448(5) 0.2328(3) 0.8849(2) 0.0459(10) Uani 1 1 d . . . . .
C49 C 0.7963(5) 0.5672(4) -0.0235(2) 0.0489(11) Uani 1 1 d . . . . .
H49 H 0.787140 0.515076 -0.046200 0.059 Uiso 1 1 calc R U . . .
C50 C 0.9292(8) 0.6985(6) -0.0086(3) 0.088(2) Uani 1 1 d . . . . .
H50A H 0.957476 0.754141 -0.038325 0.131 Uiso 1 1 calc R U . . .
H50B H 1.002196 0.680314 0.016070 0.131 Uiso 1 1 calc R U . . .
H50C H 0.840011 0.717101 0.017798 0.131 Uiso 1 1 calc R U . . .
C51 C 1.0219(7) 0.5883(7) -0.0898(3) 0.086(2) Uani 1 1 d . . . . .
H51A H 0.999819 0.527981 -0.104048 0.130 Uiso 1 1 calc R U . . .
H51B H 1.112234 0.577085 -0.075826 0.130 Uiso 1 1 calc R U . . .
H51C H 1.028251 0.641065 -0.123109 0.130 Uiso 1 1 calc R U . . .
C52 C 0.5966(9) 0.3833(7) 0.3677(3) 0.102(3) Uani 1 1 d . . . . .
H52A H 0.645937 0.443602 0.356207 0.153 Uiso 1 1 calc R U . . .
H52B H 0.629838 0.346522 0.402751 0.153 Uiso 1 1 calc R U . . .
H52C H 0.494982 0.400152 0.378337 0.153 Uiso 1 1 calc R U . . .
C53 C 0.6811(6) 0.3604(6) 0.2615(3) 0.0671(15) Uani 1 1 d . . . . .
H53 H 0.692877 0.320332 0.229083 0.081 Uiso 1 1 calc R U . . .
C54 C 0.5845(8) 0.2249(5) 0.3313(4) 0.093(2) Uani 1 1 d . . . . .
H54A H 0.482962 0.226011 0.347188 0.140 Uiso 1 1 calc R U . . .
H54B H 0.635861 0.191128 0.362003 0.140 Uiso 1 1 calc R U . . .
H54C H 0.606781 0.190123 0.294715 0.140 Uiso 1 1 calc R U . . .
C55 C 0.3200(5) 0.4831(3) 0.1912(2) 0.0409(9) 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
Er1 O1 2.404(3) . ?
Er1 O2 2.398(3) . ?
Er1 O3 2.265(2) . ?
Er1 O4 2.237(3) . ?
Er1 O5 2.279(2) 2_756 ?
Er1 O6 2.318(2) 2_656 ?
Er1 O15 2.458(3) 1_645 ?
Er1 O16 2.444(3) 1_645 ?
Er2 O7 2.331(4) . ?
Er2 O8 2.296(3) . ?
Er2 O9 2.363(3) . ?
Er2 O10 2.471(3) . ?
Er2 O11 2.265(3) . ?
Er2 O12 2.237(3) 2_665 ?
Er2 O13 2.412(3) 2_666 ?
Er2 O14 2.402(3) 2_666 ?
O1 H1A 0.9030 . ?
O1 H1B 0.9037 . ?
O2 H2A 0.9377 . ?
O2 H2B 0.9375 . ?
O3 C32 1.256(4) . ?
O4 C33 1.259(4) . ?
O5 C33 1.252(4) . ?
O6 C32 1.248(4) . ?
O7 H7A 0.8717 . ?
O7 H7B 0.8710 . ?
O8 C49 1.217(6) . ?
O9 C55 1.262(6) . ?
O10 C55 1.264(5) . ?
O11 C17 1.257(5) . ?
O12 C17 1.262(5) . ?
O13 C48 1.270(6) . ?
O14 C48 1.261(6) . ?
O15 C1 1.269(5) . ?
O16 C1 1.269(5) . ?
O17 C53 1.242(8) . ?
N1 C49 1.323(6) . ?
N1 C50 1.447(8) . ?
N1 C51 1.457(8) . ?
N2 C52 1.469(9) . ?
N2 C53 1.322(8) . ?
N2 C54 1.425(8) . ?
C1 C2 1.495(5) . ?
C2 C3 1.399(6) . ?
C2 C4 1.383(6) . ?
C3 H3 0.9500 . ?
C3 C5 1.376(6) . ?
C4 H4 0.9500 . ?
C4 C6 1.381(6) . ?
C5 H5 0.9500 . ?
C5 C7 1.407(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(6) . ?
C7 C8 1.473(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.332(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.487(7) . ?
C10 C11 1.361(7) . ?
C10 C12 1.379(7) . ?
C11 H11 0.9500 . ?
C11 C13 1.383(7) . ?
C12 H12 0.9500 . ?
C12 C14 1.400(7) . ?
C13 H13 0.9500 . ?
C13 C15 1.381(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(7) . ?
C15 C55 1.490(6) . ?
C17 C18 1.491(6) . ?
C18 C19 1.381(6) . ?
C18 C20 1.395(6) . ?
C19 H19 0.9500 . ?
C19 C21 1.379(6) . ?
C20 H20 0.9500 . ?
C20 C22 1.380(7) . ?
C21 H21 0.9500 . ?
C21 C23 1.393(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.403(6) . ?
C23 C24 1.464(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.333(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.490(6) . ?
C26 C27 1.378(7) . ?
C26 C28 1.394(7) . ?
C27 H27 0.9500 . ?
C27 C29 1.384(6) . ?
C28 H28 0.9500 . ?
C28 C30 1.380(6) . ?
C29 H29 0.9500 . ?
C29 C31 1.383(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(5) . ?
C31 C32 1.511(5) . ?
C33 C34 1.498(5) . ?
C34 C35 1.373(5) . ?
C34 C36 1.389(5) . ?
C35 H35 0.9500 . ?
C35 C37 1.388(6) . ?
C36 H36 0.9500 . ?
C36 C38 1.393(6) . ?
C37 H37 0.9500 . ?
C37 C39 1.394(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(6) . ?
C39 C40 1.481(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.329(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.476(6) . ?
C42 C43 1.405(6) . ?
C42 C44 1.385(6) . ?
C43 H43 0.9500 . ?
C43 C45 1.380(7) . ?
C44 H44 0.9500 . ?
C44 C46 1.375(6) . ?
C45 H45 0.9500 . ?
C45 C47 1.388(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(6) . ?
C47 C48 1.487(6) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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 Er1 O15 145.29(9) . 1_645 ?
O1 Er1 O16 129.68(9) . 1_645 ?
O2 Er1 O1 70.48(9) . . ?
O2 Er1 O15 128.42(9) . 1_645 ?
O2 Er1 O16 146.75(10) . 1_645 ?
O3 Er1 O1 71.71(9) . . ?
O3 Er1 O2 138.99(10) . . ?
O3 Er1 O5 82.90(10) . 2_756 ?
O3 Er1 O6 104.78(9) . 2_656 ?
O3 Er1 O15 78.91(9) . 1_645 ?
O3 Er1 O16 72.66(10) . 1_645 ?
O4 Er1 O1 138.87(10) . . ?
O4 Er1 O2 71.36(11) . . ?
O4 Er1 O3 148.95(10) . . ?
O4 Er1 O5 103.67(10) . 2_756 ?
O4 Er1 O6 83.43(9) . 2_656 ?
O4 Er1 O15 73.43(10) . 1_645 ?
O4 Er1 O16 79.57(10) . 1_645 ?
O5 Er1 O1 81.90(9) 2_756 . ?
O5 Er1 O2 76.68(10) 2_756 . ?
O5 Er1 O6 152.59(10) 2_756 2_656 ?
O5 Er1 O15 76.43(9) 2_756 1_645 ?
O5 Er1 O16 126.96(9) 2_756 1_645 ?
O6 Er1 O1 75.93(9) 2_656 . ?
O6 Er1 O2 80.81(10) 2_656 . ?
O6 Er1 O15 130.58(9) 2_656 1_645 ?
O6 Er1 O16 80.16(9) 2_656 1_645 ?
O16 Er1 O15 53.38(8) 1_645 1_645 ?
O7 Er2 O9 71.00(13) . . ?
O7 Er2 O10 124.73(12) . . ?
O7 Er2 O13 98.69(15) . 2_666 ?
O7 Er2 O14 79.83(16) . 2_666 ?
O8 Er2 O7 76.55(14) . . ?
O8 Er2 O9 140.00(13) . . ?
O8 Er2 O10 151.93(12) . . ?
O8 Er2 O13 125.93(12) . 2_666 ?
O8 Er2 O14 72.32(13) . 2_666 ?
O9 Er2 O10 53.83(11) . . ?
O9 Er2 O13 82.33(12) . 2_666 ?
O9 Er2 O14 122.46(14) . 2_666 ?
O11 Er2 O7 92.20(16) . . ?
O11 Er2 O8 79.39(13) . . ?
O11 Er2 O9 79.13(12) . . ?
O11 Er2 O10 81.51(12) . . ?
O11 Er2 O13 154.11(12) . 2_666 ?
O11 Er2 O14 151.65(13) . 2_666 ?
O12 Er2 O7 156.74(13) 2_665 . ?
O12 Er2 O8 82.79(13) 2_665 . ?
O12 Er2 O9 132.18(12) 2_665 . ?
O12 Er2 O10 78.36(11) 2_665 . ?
O12 Er2 O11 94.39(12) 2_665 . ?
O12 Er2 O13 84.80(12) 2_665 2_666 ?
O12 Er2 O14 83.86(14) 2_665 2_666 ?
O13 Er2 O10 72.97(11) 2_666 . ?
O14 Er2 O10 125.34(12) 2_666 . ?
O14 Er2 O13 54.10(12) 2_666 2_666 ?
Er1 O1 H1A 111.0 . . ?
Er1 O1 H1B 111.0 . . ?
H1A O1 H1B 103.0 . . ?
Er1 O2 H2A 112.5 . . ?
Er1 O2 H2B 112.7 . . ?
H2A O2 H2B 101.6 . . ?
C32 O3 Er1 175.2(2) . . ?
C33 O4 Er1 178.6(3) . . ?
C33 O5 Er1 133.2(2) . 2_756 ?
C32 O6 Er1 128.0(2) . 2_656 ?
Er2 O7 H7A 109.8 . . ?
Er2 O7 H7B 108.9 . . ?
H7A O7 H7B 104.4 . . ?
C49 O8 Er2 163.2(4) . . ?
C55 O9 Er2 95.3(3) . . ?
C55 O10 Er2 90.2(3) . . ?
C17 O11 Er2 144.0(3) . . ?
C17 O12 Er2 148.0(3) . 2_665 ?
C48 O13 Er2 92.3(3) . 2_666 ?
C48 O14 Er2 93.0(3) . 2_666 ?
C1 O15 Er1 92.8(2) . 1_465 ?
C1 O16 Er1 93.5(2) . 1_465 ?
C49 N1 C50 120.5(5) . . ?
C49 N1 C51 121.0(5) . . ?
C50 N1 C51 118.5(6) . . ?
C53 N2 C52 120.7(6) . . ?
C53 N2 C54 124.4(7) . . ?
C54 N2 C52 114.9(6) . . ?
O15 C1 Er1 60.5(2) . 1_465 ?
O15 C1 C2 119.6(3) . . ?
O16 C1 Er1 59.86(19) . 1_465 ?
O16 C1 O15 120.3(4) . . ?
O16 C1 C2 120.1(3) . . ?
C2 C1 Er1 178.3(3) . 1_465 ?
C3 C2 C1 120.7(4) . . ?
C4 C2 C1 120.7(4) . . ?
C4 C2 C3 118.5(4) . . ?
C2 C3 H3 119.5 . . ?
C5 C3 C2 121.0(4) . . ?
C5 C3 H3 119.5 . . ?
C2 C4 H4 119.8 . . ?
C6 C4 C2 120.4(4) . . ?
C6 C4 H4 119.8 . . ?
C3 C5 H5 119.6 . . ?
C3 C5 C7 120.8(4) . . ?
C7 C5 H5 119.6 . . ?
C4 C6 H6 119.1 . . ?
C4 C6 C7 121.9(4) . . ?
C7 C6 H6 119.1 . . ?
C5 C7 C8 123.5(4) . . ?
C6 C7 C5 117.3(4) . . ?
C6 C7 C8 119.0(4) . . ?
C7 C8 H8 114.7 . . ?
C9 C8 C7 130.6(5) . . ?
C9 C8 H8 114.7 . . ?
C8 C9 H9 115.7 . . ?
C8 C9 C10 128.6(4) . . ?
C10 C9 H9 115.7 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 C12 118.3(5) . . ?
C12 C10 C9 121.3(5) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C13 120.8(5) . . ?
C13 C11 H11 119.6 . . ?
C10 C12 H12 119.4 . . ?
C10 C12 C14 121.1(5) . . ?
C14 C12 H12 119.4 . . ?
C11 C13 H13 119.2 . . ?
C15 C13 C11 121.5(5) . . ?
C15 C13 H13 119.2 . . ?
C12 C14 H14 119.9 . . ?
C15 C14 C12 120.1(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C15 C55 119.7(4) . . ?
C14 C15 C13 117.9(4) . . ?
C14 C15 C55 122.4(4) . . ?
O11 C17 O12 124.5(4) . . ?
O11 C17 C18 118.1(4) . . ?
O12 C17 C18 117.4(4) . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 C20 118.7(4) . . ?
C20 C18 C17 120.1(4) . . ?
C18 C19 H19 119.8 . . ?
C21 C19 C18 120.4(4) . . ?
C21 C19 H19 119.8 . . ?
C18 C20 H20 119.7 . . ?
C22 C20 C18 120.7(4) . . ?
C22 C20 H20 119.7 . . ?
C19 C21 H21 118.9 . . ?
C19 C21 C23 122.2(4) . . ?
C23 C21 H21 118.9 . . ?
C20 C22 H22 119.4 . . ?
C20 C22 C23 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C23 C22 116.8(4) . . ?
C21 C23 C24 118.7(4) . . ?
C22 C23 C24 124.5(4) . . ?
C23 C24 H24 114.5 . . ?
C25 C24 C23 131.0(4) . . ?
C25 C24 H24 114.5 . . ?
C24 C25 H25 115.0 . . ?
C24 C25 C26 130.1(4) . . ?
C26 C25 H25 115.0 . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 C28 118.5(4) . . ?
C28 C26 C25 121.5(5) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C29 121.0(4) . . ?
C29 C27 H27 119.5 . . ?
C26 C28 H28 119.7 . . ?
C30 C28 C26 120.6(4) . . ?
C30 C28 H28 119.7 . . ?
C27 C29 H29 119.7 . . ?
C31 C29 C27 120.5(4) . . ?
C31 C29 H29 119.7 . . ?
C28 C30 H30 119.7 . . ?
C28 C30 C31 120.6(4) . . ?
C31 C30 H30 119.7 . . ?
C29 C31 C30 118.8(4) . . ?
C29 C31 C32 120.6(3) . . ?
C30 C31 C32 120.6(3) . . ?
O3 C32 C31 117.8(3) . . ?
O6 C32 O3 123.8(3) . . ?
O6 C32 C31 118.4(3) . . ?
O4 C33 C34 118.5(3) . . ?
O5 C33 O4 123.8(3) . . ?
O5 C33 C34 117.7(3) . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 C36 119.4(3) . . ?
C36 C34 C33 120.4(3) . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C37 120.5(4) . . ?
C37 C35 H35 119.7 . . ?
C34 C36 H36 120.0 . . ?
C34 C36 C38 120.0(4) . . ?
C38 C36 H36 120.0 . . ?
C35 C37 H37 119.7 . . ?
C35 C37 C39 120.7(4) . . ?
C39 C37 H37 119.7 . . ?
C36 C38 H38 119.6 . . ?
C39 C38 C36 120.9(4) . . ?
C39 C38 H38 119.6 . . ?
C37 C39 C40 120.6(4) . . ?
C38 C39 C37 118.5(4) . . ?
C38 C39 C40 120.9(4) . . ?
C39 C40 H40 116.6 . . ?
C41 C40 C39 126.8(4) . . ?
C41 C40 H40 116.6 . . ?
C40 C41 H41 116.2 . . ?
C40 C41 C42 127.6(4) . . ?
C42 C41 H41 116.2 . . ?
C43 C42 C41 123.6(4) . . ?
C44 C42 C41 118.9(4) . . ?
C44 C42 C43 117.5(4) . . ?
C42 C43 H43 119.8 . . ?
C45 C43 C42 120.3(4) . . ?
C45 C43 H43 119.8 . . ?
C42 C44 H44 119.0 . . ?
C46 C44 C42 122.0(4) . . ?
C46 C44 H44 119.0 . . ?
C43 C45 H45 119.4 . . ?
C43 C45 C47 121.1(4) . . ?
C47 C45 H45 119.4 . . ?
C44 C46 H46 119.9 . . ?
C44 C46 C47 120.2(4) . . ?
C47 C46 H46 119.9 . . ?
C45 C47 C48 121.4(4) . . ?
C46 C47 C45 118.7(4) . . ?
C46 C47 C48 119.9(4) . . ?
O13 C48 Er2 60.4(2) . 2_666 ?
O13 C48 C47 120.4(4) . . ?
O14 C48 Er2 60.0(2) . 2_666 ?
O14 C48 O13 119.7(4) . . ?
O14 C48 C47 119.8(4) . . ?
C47 C48 Er2 169.7(3) . 2_666 ?
O8 C49 N1 124.5(5) . . ?
O8 C49 H49 117.8 . . ?
N1 C49 H49 117.8 . . ?
N1 C50 H50A 109.5 . . ?
N1 C50 H50B 109.5 . . ?
N1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N1 C51 H51A 109.5 . . ?
N1 C51 H51B 109.5 . . ?
N1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C52 H52A 109.5 . . ?
N2 C52 H52B 109.5 . . ?
N2 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O17 C53 N2 123.3(7) . . ?
O17 C53 H53 118.4 . . ?
N2 C53 H53 118.4 . . ?
N2 C54 H54A 109.5 . . ?
N2 C54 H54B 109.5 . . ?
N2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O9 C55 Er2 57.8(2) . . ?
O9 C55 O10 120.3(4) . . ?
O9 C55 C15 118.2(4) . . ?
O10 C55 Er2 62.7(2) . . ?
O10 C55 C15 121.5(4) . . ?
C15 C55 Er2 171.4(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A O16 0.90 1.91 2.800(4) 169.8 2_566 yes
O2 H2A O15 0.94 1.92 2.795(4) 153.6 2_666 yes
O7 H7A O17 0.87 1.90 2.672(6) 146.3 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O5 C33 O4 11.9(5) 2_756 . . . ?
Er1 O5 C33 C34 -167.5(2) 2_756 . . . ?
Er1 O6 C32 O3 -4.9(5) 2_656 . . . ?
Er1 O6 C32 C31 175.2(2) 2_656 . . . ?
Er1 O15 C1 O16 -2.7(4) 1_465 . . . ?
Er1 O15 C1 C2 178.0(3) 1_465 . . . ?
Er1 O16 C1 O15 2.7(4) 1_465 . . . ?
Er1 O16 C1 C2 -178.0(3) 1_465 . . . ?
Er2 O8 C49 N1 -157.2(10) . . . . ?
Er2 O9 C55 O10 6.7(4) . . . . ?
Er2 O9 C55 C15 -171.1(3) . . . . ?
Er2 O10 C55 O9 -6.4(4) . . . . ?
Er2 O10 C55 C15 171.4(4) . . . . ?
Er2 O11 C17 O12 -34.3(8) . . . . ?
Er2 O11 C17 C18 144.8(4) . . . . ?
Er2 O12 C17 O11 -56.9(8) 2_665 . . . ?
Er2 O12 C17 C18 124.0(5) 2_665 . . . ?
Er2 O13 C48 O14 9.5(5) 2_666 . . . ?
Er2 O13 C48 C47 -168.1(4) 2_666 . . . ?
Er2 O14 C48 O13 -9.5(5) 2_666 . . . ?
Er2 O14 C48 C47 168.1(4) 2_666 . . . ?
O4 C33 C34 C35 171.6(4) . . . . ?
O4 C33 C34 C36 -7.8(5) . . . . ?
O5 C33 C34 C35 -8.9(5) . . . . ?
O5 C33 C34 C36 171.7(4) . . . . ?
O11 C17 C18 C19 -178.6(4) . . . . ?
O11 C17 C18 C20 2.5(6) . . . . ?
O12 C17 C18 C19 0.6(6) . . . . ?
O12 C17 C18 C20 -178.4(4) . . . . ?
O15 C1 C2 C3 3.6(6) . . . . ?
O15 C1 C2 C4 -179.3(4) . . . . ?
O16 C1 C2 C3 -175.7(4) . . . . ?
O16 C1 C2 C4 1.4(6) . . . . ?
C1 C2 C3 C5 176.2(4) . . . . ?
C1 C2 C4 C6 -176.7(4) . . . . ?
C2 C3 C5 C7 0.6(8) . . . . ?
C2 C4 C6 C7 0.2(8) . . . . ?
C3 C2 C4 C6 0.6(7) . . . . ?
C3 C5 C7 C6 0.2(8) . . . . ?
C3 C5 C7 C8 -174.3(5) . . . . ?
C4 C2 C3 C5 -1.0(7) . . . . ?
C4 C6 C7 C5 -0.6(8) . . . . ?
C4 C6 C7 C8 174.1(5) . . . . ?
C5 C7 C8 C9 -20.3(9) . . . . ?
C6 C7 C8 C9 165.3(6) . . . . ?
C7 C8 C9 C10 -6.0(10) . . . . ?
C8 C9 C10 C11 125.6(6) . . . . ?
C8 C9 C10 C12 -59.2(8) . . . . ?
C9 C10 C11 C13 -179.5(5) . . . . ?
C9 C10 C12 C14 -177.5(5) . . . . ?
C10 C11 C13 C15 -3.7(9) . . . . ?
C10 C12 C14 C15 -2.4(9) . . . . ?
C11 C10 C12 C14 -2.1(8) . . . . ?
C11 C13 C15 C14 -0.9(8) . . . . ?
C11 C13 C15 C55 178.9(5) . . . . ?
C12 C10 C11 C13 5.1(8) . . . . ?
C12 C14 C15 C13 3.8(8) . . . . ?
C12 C14 C15 C55 -176.0(5) . . . . ?
C13 C15 C55 O9 -21.0(6) . . . . ?
C13 C15 C55 O10 161.2(4) . . . . ?
C14 C15 C55 O9 158.7(5) . . . . ?
C14 C15 C55 O10 -19.1(7) . . . . ?
C17 C18 C19 C21 -178.6(4) . . . . ?
C17 C18 C20 C22 179.6(4) . . . . ?
C18 C19 C21 C23 -0.6(7) . . . . ?
C18 C20 C22 C23 -1.6(8) . . . . ?
C19 C18 C20 C22 0.7(7) . . . . ?
C19 C21 C23 C22 -0.2(7) . . . . ?
C19 C21 C23 C24 -179.3(5) . . . . ?
C20 C18 C19 C21 0.4(6) . . . . ?
C20 C22 C23 C21 1.3(7) . . . . ?
C20 C22 C23 C24 -179.7(5) . . . . ?
C21 C23 C24 C25 -166.5(7) . . . . ?
C22 C23 C24 C25 14.5(11) . . . . ?
C23 C24 C25 C26 3.3(13) . . . . ?
C24 C25 C26 C27 -119.4(8) . . . . ?
C24 C25 C26 C28 64.2(10) . . . . ?
C25 C26 C27 C29 -178.6(5) . . . . ?
C25 C26 C28 C30 177.0(5) . . . . ?
C26 C27 C29 C31 2.1(7) . . . . ?
C26 C28 C30 C31 1.1(8) . . . . ?
C27 C26 C28 C30 0.5(7) . . . . ?
C27 C29 C31 C30 -0.4(7) . . . . ?
C27 C29 C31 C32 -179.3(4) . . . . ?
C28 C26 C27 C29 -2.1(7) . . . . ?
C28 C30 C31 C29 -1.1(7) . . . . ?
C28 C30 C31 C32 177.7(4) . . . . ?
C29 C31 C32 O3 6.1(6) . . . . ?
C29 C31 C32 O6 -174.1(4) . . . . ?
C30 C31 C32 O3 -172.8(4) . . . . ?
C30 C31 C32 O6 7.1(5) . . . . ?
C33 C34 C35 C37 -178.5(4) . . . . ?
C33 C34 C36 C38 -179.7(4) . . . . ?
C34 C35 C37 C39 -2.4(7) . . . . ?
C34 C36 C38 C39 -1.2(7) . . . . ?
C35 C34 C36 C38 1.0(6) . . . . ?
C35 C37 C39 C38 2.2(6) . . . . ?
C35 C37 C39 C40 -178.9(4) . . . . ?
C36 C34 C35 C37 0.8(6) . . . . ?
C36 C38 C39 C37 -0.4(7) . . . . ?
C36 C38 C39 C40 -179.3(4) . . . . ?
C37 C39 C40 C41 124.1(5) . . . . ?
C38 C39 C40 C41 -57.1(7) . . . . ?
C39 C40 C41 C42 -3.3(8) . . . . ?
C40 C41 C42 C43 -33.4(7) . . . . ?
C40 C41 C42 C44 147.7(5) . . . . ?
C41 C42 C43 C45 178.8(5) . . . . ?
C41 C42 C44 C46 -177.8(4) . . . . ?
C42 C43 C45 C47 -0.4(8) . . . . ?
C42 C44 C46 C47 -1.5(7) . . . . ?
C43 C42 C44 C46 3.2(7) . . . . ?
C43 C45 C47 C46 2.2(8) . . . . ?
C43 C45 C47 C48 179.5(5) . . . . ?
C44 C42 C43 C45 -2.2(7) . . . . ?
C44 C46 C47 C45 -1.2(7) . . . . ?
C44 C46 C47 C48 -178.6(4) . . . . ?
C45 C47 C48 Er2 -91.9(19) . . . 2_666 ?
C45 C47 C48 O13 0.0(7) . . . . ?
C45 C47 C48 O14 -177.6(5) . . . . ?
C46 C47 C48 Er2 85.4(19) . . . 2_666 ?
C46 C47 C48 O13 177.3(4) . . . . ?
C46 C47 C48 O14 -0.3(7) . . . . ?
C50 N1 C49 O8 -2.3(8) . . . . ?
C51 N1 C49 O8 177.9(5) . . . . ?
C52 N2 C53 O17 3.7(9) . . . . ?
C54 N2 C53 O17 -178.3(6) . . . . ?

