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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2076188'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang' 'Taiyuan Normal University'
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C57 H49 Gd2 N3 O12), 2[CH4O]'
_chemical_formula_sum            'C116 H106 Gd4 N6 O26'
_chemical_formula_weight         2629.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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                   14.0128(6)
_cell_length_b                   17.0735(7)
_cell_length_c                   23.9952(10)
_cell_angle_alpha                89.078(2)
_cell_angle_beta                 89.403(2)
_cell_angle_gamma                68.0660(18)
_cell_volume                     5324.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.718
_shelx_estimated_absorpt_T_min   0.559
_exptl_absorpt_coefficient_mu    2.534
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0861 before and 0.0573 after correction.
The Ratio of minimum to maximum transmission is 0.7684.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            91026
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.458
_diffrn_reflns_theta_min         2.305
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16616
_reflns_number_total             21943
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.898
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1353
_refine_ls_number_reflns         21943
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+15.0293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0984
_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
2. Restrained distances
 O12-H12
 0.87 with sigma of 0.01
 O11-H11
 0.87 with sigma of 0.01
 O23-H23
 0.87 with sigma of 0.01
 O24-H24
 0.87 with sigma of 0.01
 H13C_$1-H4_$2
 2.2 with sigma of 0.02
 C139-H12
 1.924117 with sigma of 0.02
 Gd8-H12
 2.938819 with sigma of 0.02
 C56-H11
 1.917717 with sigma of 0.02
 Gd4-H11
 3.050301 with sigma of 0.02
 C148-H23
 1.919149 with sigma of 0.02
 Gd2-H23
 2.9992 with sigma of 0.02
 C112-H24
 1.915551 with sigma of 0.02
 Gd6-H24
 2.916442 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C63(H63), C7(H7), C68(H68), C43(H43), C18(H18), C42(H42), C101(H101),
 C92(H92), C93(H93), C74(H74), C77(H77), C80(H80), C109(H109), C48(H48),
 C71(H71), C26(H26), C97(H97), C5(H5), C96(H96), C104(H104), C107(H107),
 C98(H98), C45(H45), C67(H67), C61(H61), C3(H3), C79(H79), C108(H108), C21(H21),
  C33(H33), C59(H59), C25(H25), C89(H89), C70(H70), C4(H4A), C95(H95),
 C110(H110), C15(H15), C44(H44), C111(H111), C78(H78), C11(H11D), C30(H30),
 C81(H81), C69(H69), C41(H41), C99(H99), C51(H51), C12(H12A), C100(H100),
 C60(H60), C94(H94), C55(H55), C54(H54), C53(H53), C22(H22), C86(H86), C36(H36),
  C52(H52), C23(H23A), C82(H82), C24(H24A), C13(H13), C14(H14), C85(H85),
 C40(H40), C37(H37), C38(H38), C29(H29), C39(H39), C27(H27), C83(H83), C28(H28),
  C84(H84)
4.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C112(H11A,H11B,H11C), C66(H66A,H66B,H66C), C139(H13A,
 H13B,H13C), C148(H14A,H14B,H14C), C56(H56A,H56B,H56C)
4.c Idealised tetrahedral OH refined as rotating group:
 O4(H4), O16(H16)
;
_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
Gd2 Gd 0.49538(2) -0.10400(2) 0.51939(2) 0.01684(6) Uani 1 1 d D . . . .
Gd4 Gd 1.00715(2) -0.10952(2) 1.01274(2) 0.01690(6) Uani 1 1 d D . . . .
Gd6 Gd 0.45834(2) 0.30511(2) 0.56892(2) 0.02061(6) Uani 1 1 d D . . . .
Gd8 Gd 0.98104(2) -0.28018(2) 0.91600(2) 0.02470(7) Uani 1 1 d D . . . .
O1 O 0.9373(3) -0.1370(2) 0.92903(14) 0.0217(8) Uani 1 1 d . . . . .
O2 O 0.9134(3) 0.0162(2) 0.96842(14) 0.0214(8) Uani 1 1 d . . . . .
O15 O 0.5599(3) -0.2487(2) 0.51980(14) 0.0239(8) Uani 1 1 d . . . . .
O19 O 0.2913(3) 0.3076(2) 0.57101(16) 0.0293(9) Uani 1 1 d . . . . .
O17 O 0.3374(3) -0.1191(2) 0.51531(16) 0.0275(8) Uani 1 1 d . . . . .
O20 O 0.4093(3) 0.3050(3) 0.66123(16) 0.0356(10) Uani 1 1 d . . . . .
O9 O 0.9719(3) -0.0757(2) 1.10586(16) 0.0319(9) Uani 1 1 d . . . . .
O8 O 0.9707(3) -0.4111(2) 0.89535(17) 0.0356(10) Uani 1 1 d . . . . .
O18 O 0.3991(3) -0.0458(2) 0.59875(16) 0.0308(9) Uani 1 1 d . . . . .
O22 O 0.4196(3) 0.4456(2) 0.59176(16) 0.0336(9) Uani 1 1 d . . . . .
O12 O 0.8725(3) -0.2758(2) 0.99460(18) 0.0371(10) Uani 1 1 d D . . . .
H12 H 0.854(3) -0.230(2) 1.0147(16) 0.056 Uiso 1 1 d DR . . . .
N5 N 0.6535(4) -0.2596(3) 0.60131(19) 0.0307(11) Uani 1 1 d . . . . .
N4 N 0.6166(4) -0.1706(3) 0.59572(19) 0.0274(10) Uani 1 1 d . . . . .
O14 O 0.5576(3) -0.0030(2) 0.54660(14) 0.0198(7) Uani 1 1 d . . . . .
O11 O 1.1432(3) -0.1367(2) 0.93990(16) 0.0311(9) Uani 1 1 d D . . . .
H11 H 1.148(2) -0.176(2) 0.9154(14) 0.047 Uiso 1 1 d DR . . . .
O10 O 0.8527(3) -0.1260(2) 1.03786(16) 0.0289(8) Uani 1 1 d . . . . .
N3 N 0.8889(3) 0.4045(3) 1.0297(2) 0.0277(10) Uani 1 1 d . . . . .
O3 O 0.9403(3) 0.2517(2) 1.00193(15) 0.0232(8) Uani 1 1 d . . . . .
O4 O 0.8680(3) 0.4879(2) 1.0440(2) 0.0409(11) Uani 1 1 d . . . . .
H4 H 0.911285 0.504534 1.028644 0.061 Uiso 1 1 calc DGR . . . .
O6 O 0.9874(3) -0.2785(3) 0.82037(17) 0.0390(10) Uani 1 1 d . . . . .
O7 O 0.8148(3) -0.2529(2) 0.88290(18) 0.0368(10) Uani 1 1 d . . . . .
O13 O 0.5159(3) 0.1600(2) 0.56937(14) 0.0212(7) Uani 1 1 d . . . . .
O21 O 0.5896(3) 0.3109(2) 0.62553(16) 0.0308(9) Uani 1 1 d . . . . .
O23 O 0.6651(3) -0.1442(2) 0.47401(17) 0.0302(9) Uani 1 1 d D . . . .
H23 H 0.6808(17) -0.187(2) 0.4505(17) 0.045 Uiso 1 1 d DR . . . .
O5 O 1.1455(3) -0.2882(3) 0.88820(18) 0.0384(10) Uani 1 1 d . . . . .
C10 C 0.7445(5) 0.4649(3) 0.9645(3) 0.0387(15) Uani 1 1 d . . . . .
H10A H 0.691674 0.494171 0.992105 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.714207 0.441408 0.935698 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.771588 0.504809 0.947346 0.058 Uiso 1 1 calc GR . . . .
O24 O 0.6081(3) 0.2831(3) 0.51355(18) 0.0356(10) Uani 1 1 d D . . . .
H24 H 0.632(3) 0.236(2) 0.494(2) 0.053 Uiso 1 1 d DR . . . .
O16 O 0.6722(4) -0.4952(2) 0.50358(19) 0.0442(12) Uani 1 1 d . . . . .
H16 H 0.663762 -0.506695 0.470527 0.066 Uiso 1 1 calc GR . . . .
C64 C 0.6206(4) -0.2912(3) 0.5601(2) 0.0238(11) Uani 1 1 d . . . . .
N1 N 0.8301(3) 0.1965(3) 0.94123(18) 0.0230(9) Uani 1 1 d . . . . .
N2 N 0.7936(3) 0.2846(3) 0.94870(19) 0.0252(10) Uani 1 1 d . . . . .
N6 N 0.6346(4) -0.4081(3) 0.5098(2) 0.0312(11) Uani 1 1 d . . . . .
C19 C 0.8902(5) -0.0418(4) 1.1338(2) 0.0332(13) Uani 1 1 d . . . . .
C2 C 0.8688(4) -0.0676(3) 0.9031(2) 0.0230(11) Uani 1 1 d . . . . .
C63 C 0.6540(5) -0.1362(4) 0.6327(2) 0.0370(15) Uani 1 1 d . . . . .
H63 H 0.698622 -0.172913 0.659534 0.044 Uiso 1 1 calc R . . . .
C1 C 0.8576(4) 0.0134(3) 0.9238(2) 0.0212(11) Uani 1 1 d . . . . .
C7 C 0.7700(4) 0.1724(3) 0.9119(2) 0.0249(11) Uani 1 1 d . . . . .
H7 H 0.708786 0.215075 0.898446 0.030 Uiso 1 1 calc R . . . .
C68 C 0.3295(6) 0.1271(5) 0.7250(3) 0.059(2) Uani 1 1 d . . . . .
H68 H 0.381441 0.144740 0.738804 0.070 Uiso 1 1 calc R . . . .
C8 C 0.8557(4) 0.3049(3) 0.9800(2) 0.0233(11) Uani 1 1 d . . . . .
C90 C 0.2193(4) 0.3276(4) 0.6075(2) 0.0312(13) Uani 1 1 d . . . . .
C43 C 1.0137(5) -0.6944(5) 0.8261(3) 0.0503(18) Uani 1 1 d . . . . .
H43 H 1.036259 -0.753027 0.818558 0.060 Uiso 1 1 calc R . . . .
C112 C 0.6890(5) 0.3146(4) 0.5193(3) 0.0479(17) Uani 1 1 d D . . . .
H11A H 0.724009 0.311417 0.483326 0.072 Uiso 1 1 calc GR . . . .
H11B H 0.738420 0.280359 0.547060 0.072 Uiso 1 1 calc GR . . . .
H11C H 0.659874 0.373408 0.531317 0.072 Uiso 1 1 calc GR . . . .
C66 C 0.7194(6) -0.4423(4) 0.6012(3) 0.0460(17) Uani 1 1 d . . . . .
H66A H 0.790416 -0.470866 0.588275 0.069 Uiso 1 1 calc GR . . . .
H66B H 0.689454 -0.484509 0.610271 0.069 Uiso 1 1 calc GR . . . .
H66C H 0.718803 -0.409695 0.634535 0.069 Uiso 1 1 calc GR . . . .
C17 C 0.7847(4) -0.0940(4) 1.0753(3) 0.0334(13) Uani 1 1 d . . . . .
C31 C 1.3133(5) -0.3446(5) 0.8497(3) 0.0500(18) Uani 1 1 d . . . . .
C18 C 0.7978(5) -0.0515(4) 1.1214(3) 0.0399(15) Uani 1 1 d . . . . .
H18 H 0.741039 -0.027537 1.145950 0.048 Uiso 1 1 calc R . . . .
C9 C 0.8297(4) 0.3951(3) 0.9925(2) 0.0290(12) Uani 1 1 d . . . . .
C47 C 0.9149(5) -0.4323(4) 0.8610(2) 0.0335(13) Uani 1 1 d . . . . .
C6 C 0.7871(4) 0.0860(3) 0.8974(2) 0.0238(11) Uani 1 1 d . . . . .
C91 C 0.1143(4) 0.3393(4) 0.5869(3) 0.0317(13) Uani 1 1 d . . . . .
C42 C 1.0189(4) -0.6688(4) 0.8789(3) 0.0390(15) Uani 1 1 d . . . . .
H42 H 1.043136 -0.709373 0.908193 0.047 Uiso 1 1 calc R . . . .
C101 C 0.6757(6) 0.3585(5) 0.7576(3) 0.0508(18) Uani 1 1 d . . . . .
H101 H 0.624227 0.412053 0.765592 0.061 Uiso 1 1 calc R . . . .
C102 C 0.6771(4) 0.3223(4) 0.7061(3) 0.0349(14) Uani 1 1 d . . . . .
C92 C 0.0441(5) 0.3199(4) 0.6190(3) 0.0462(17) Uani 1 1 d . . . . .
H92 H 0.062657 0.297447 0.655593 0.055 Uiso 1 1 calc R . . . .
C58 C 0.5655(4) 0.1012(3) 0.6081(2) 0.0257(12) Uani 1 1 d . . . . .
C93 C -0.0530(5) 0.3324(5) 0.5991(3) 0.0519(19) Uani 1 1 d . . . . .
H93 H -0.100213 0.317657 0.621566 0.062 Uiso 1 1 calc R . . . .
C75 C 0.2484(4) -0.0832(3) 0.5375(2) 0.0283(12) Uani 1 1 d . . . . .
C65 C 0.6580(5) -0.3846(3) 0.5566(2) 0.0314(13) Uani 1 1 d . . . . .
C49 C 0.7788(4) -0.2893(4) 0.8482(3) 0.0341(13) Uani 1 1 d . . . . .
C72 C 0.2779(5) 0.0433(4) 0.6606(2) 0.0338(13) Uani 1 1 d . . . . .
C74 C 0.2295(4) -0.0342(4) 0.5846(2) 0.0343(13) Uani 1 1 d . . . . .
H74 H 0.161070 -0.011327 0.598630 0.041 Uiso 1 1 calc R . . . .
C73 C 0.3061(5) -0.0163(3) 0.6128(2) 0.0302(13) Uani 1 1 d . . . . .
C57 C 0.5849(4) 0.0150(3) 0.5969(2) 0.0247(11) Uani 1 1 d . . . . .
C77 C 0.0802(4) -0.1059(4) 0.5361(3) 0.0446(16) Uani 1 1 d . . . . .
H77 H 0.075329 -0.100026 0.575392 0.053 Uiso 1 1 calc R . . . .
C80 C 0.0890(5) -0.1166(5) 0.4215(3) 0.058(2) Uani 1 1 d . . . . .
H80 H 0.090197 -0.118239 0.381915 0.069 Uiso 1 1 calc R . . . .
C109 C 0.2705(6) 0.7495(4) 0.6352(3) 0.0508(18) Uani 1 1 d . . . . .
H109 H 0.230212 0.808203 0.635999 0.061 Uiso 1 1 calc R . . . .
C48 C 0.8250(5) -0.3761(4) 0.8368(3) 0.0378(14) Uani 1 1 d . . . . .
H48 H 0.791982 -0.398228 0.810351 0.045 Uiso 1 1 calc R . . . .
C62 C 0.6345(5) -0.0470(4) 0.6372(2) 0.0373(15) Uani 1 1 d . . . . .
C71 C 0.1800(5) 0.0742(4) 0.6843(3) 0.0469(17) Uani 1 1 d . . . . .
H71 H 0.128005 0.056178 0.671083 0.056 Uiso 1 1 calc R . . . .
C26 C 1.3574(6) -0.3526(7) 0.9016(4) 0.082(3) Uani 1 1 d . . . . .
H26 H 1.316204 -0.348692 0.933950 0.099 Uiso 1 1 calc R . . . .
C97 C 0.7518(5) 0.2436(5) 0.6961(3) 0.0460(17) Uani 1 1 d . . . . .
H97 H 0.752795 0.217320 0.661428 0.055 Uiso 1 1 calc R . . . .
C5 C 0.7280(4) 0.0770(4) 0.8526(2) 0.0308(13) Uani 1 1 d . . . . .
H5 H 0.678989 0.125903 0.835644 0.037 Uiso 1 1 calc R . . . .
C96 C 0.0857(5) 0.3718(5) 0.5342(3) 0.0505(18) Uani 1 1 d . . . . .
H96 H 0.133453 0.384591 0.510988 0.061 Uiso 1 1 calc R . . . .
C104 C 0.5298(5) 0.4470(4) 0.6645(3) 0.0402(15) Uani 1 1 d . . . . .
H104 H 0.542361 0.481019 0.692226 0.048 Uiso 1 1 calc R . . . .
C76 C 0.1631(4) -0.0971(4) 0.5080(3) 0.0336(13) Uani 1 1 d . . . . .
C107 C 0.4346(5) 0.6352(4) 0.6404(3) 0.0421(15) Uani 1 1 d . . . . .
H107 H 0.506898 0.615477 0.645839 0.050 Uiso 1 1 calc R . . . .
C98 C 0.8256(5) 0.2024(5) 0.7359(3) 0.0549(19) Uani 1 1 d . . . . .
H98 H 0.877437 0.148936 0.728145 0.066 Uiso 1 1 calc R . . . .
C45 C 0.9439(5) -0.5511(4) 0.7941(3) 0.0422(15) Uani 1 1 d . . . . .
H45 H 0.917616 -0.510932 0.764746 0.051 Uiso 1 1 calc R . . . .
C32 C 1.2008(5) -0.3246(4) 0.8460(3) 0.0399(15) Uani 1 1 d . . . . .
C67 C 0.3516(5) 0.0693(4) 0.6820(3) 0.0428(16) Uani 1 1 d . . . . .
H67 H 0.419335 0.047256 0.667086 0.051 Uiso 1 1 calc R . . . .
C61 C 0.6690(6) -0.0232(4) 0.6862(3) 0.058(2) Uani 1 1 d . U . . .
H61 H 0.703797 -0.065234 0.713255 0.070 Uiso 1 1 calc R . . . .
C3 C 0.8121(4) -0.0738(3) 0.8582(2) 0.0313(13) Uani 1 1 d . . . . .
H3 H 0.821715 -0.127790 0.843935 0.038 Uiso 1 1 calc R . . . .
C79 C 0.0107(5) -0.1289(5) 0.4507(4) 0.054(2) Uani 1 1 d . . . . .
H79 H -0.040334 -0.141553 0.431211 0.064 Uiso 1 1 calc R . . . .
C108 C 0.3777(6) 0.7215(4) 0.6402(3) 0.0494(18) Uani 1 1 d . . . . .
H108 H 0.410669 0.760802 0.643329 0.059 Uiso 1 1 calc R . . . .
C21 C 0.9922(6) 0.0035(5) 1.2014(3) 0.0494(18) Uani 1 1 d . . . . .
H21 H 1.052408 -0.037828 1.185969 0.059 Uiso 1 1 calc R . . . .
C33 C 1.1614(5) -0.3469(4) 0.7981(3) 0.0450(16) Uani 1 1 d . . . . .
H33 H 1.208746 -0.381564 0.771732 0.054 Uiso 1 1 calc R . . . .
C103 C 0.5959(4) 0.3602(4) 0.6627(2) 0.0301(12) Uani 1 1 d . . . . .
C59 C 0.5997(6) 0.1210(4) 0.6576(3) 0.0440(17) Uani 1 1 d . . . . .
H59 H 0.585933 0.178536 0.665411 0.053 Uiso 1 1 calc R . . . .
C25 C 0.8091(6) 0.0718(5) 1.2048(3) 0.057(2) Uani 1 1 d . . . . .
H25 H 0.742926 0.076310 1.192658 0.068 Uiso 1 1 calc R . . . .
C89 C 0.2316(5) 0.3397(5) 0.6634(3) 0.0439(16) Uani 1 1 d . . . . .
H89 H 0.172020 0.357546 0.686500 0.053 Uiso 1 1 calc R . . . .
C70 C 0.1585(6) 0.1320(5) 0.7277(3) 0.0532(19) Uani 1 1 d . . . . .
H70 H 0.091562 0.153058 0.743764 0.064 Uiso 1 1 calc R . . . .
C4 C 0.7400(5) -0.0010(4) 0.8332(2) 0.0341(14) Uani 1 1 d . . . . .
H4A H 0.699728 -0.005947 0.802825 0.041 Uiso 1 1 calc R . . . .
C139 C 0.7933(5) -0.3101(4) 1.0011(3) 0.0491(17) Uani 1 1 d D . . . .
H13A H 0.735735 -0.279683 0.976401 0.074 Uiso 1 1 calc GR . . . .
H13B H 0.769106 -0.303933 1.039893 0.074 Uiso 1 1 calc GR . . . .
H13C H 0.821242 -0.370105 0.991596 0.074 Uiso 1 1 calc DGR . . . .
C95 C -0.0115(6) 0.3859(6) 0.5147(4) 0.069(2) Uani 1 1 d . . . . .
H95 H -0.031098 0.409733 0.478589 0.083 Uiso 1 1 calc R . . . .
C88 C 0.3263(5) 0.3274(4) 0.6881(3) 0.0384(15) Uani 1 1 d . . . . .
C110 C 0.2224(6) 0.6917(4) 0.6291(3) 0.0510(18) Uani 1 1 d . . . . .
H110 H 0.149663 0.710853 0.626361 0.061 Uiso 1 1 calc R . . . .
C148 C 0.7604(4) -0.1449(4) 0.4949(3) 0.0383(15) Uani 1 1 d D . . . .
H14A H 0.808377 -0.150619 0.463883 0.057 Uiso 1 1 calc GR . . . .
H14B H 0.789548 -0.192591 0.520962 0.057 Uiso 1 1 calc GR . . . .
H14C H 0.748568 -0.091997 0.514338 0.057 Uiso 1 1 calc GR . . . .
C105 C 0.4493(5) 0.4848(4) 0.6288(2) 0.0328(13) Uani 1 1 d . . . . .
C16 C 0.6825(5) -0.1021(4) 1.0667(3) 0.0432(16) Uani 1 1 d . . . . .
C46 C 0.9502(4) -0.5241(4) 0.8478(3) 0.0347(14) Uani 1 1 d . . . . .
C15 C 0.6226(6) -0.1089(6) 1.1104(4) 0.065(2) Uani 1 1 d . . . . .
H15 H 0.644914 -0.108500 1.147662 0.078 Uiso 1 1 calc R . . . .
C34 C 1.0582(5) -0.3217(4) 0.7870(3) 0.0420(15) Uani 1 1 d . . . . .
C50 C 0.6818(5) -0.2374(4) 0.8195(3) 0.0390(15) Uani 1 1 d . . . . .
C44 C 0.9761(6) -0.6365(5) 0.7835(3) 0.0533(19) Uani 1 1 d . . . . .
H44 H 0.972159 -0.655140 0.746787 0.064 Uiso 1 1 calc R . . . .
C111 C 0.2820(5) 0.6060(4) 0.6271(3) 0.0429(16) Uani 1 1 d . . . . .
H111 H 0.249911 0.566537 0.621733 0.051 Uiso 1 1 calc R . . . .
C78 C 0.0052(5) -0.1230(5) 0.5080(4) 0.0530(19) Uani 1 1 d . . . . .
H78 H -0.049762 -0.130625 0.527906 0.064 Uiso 1 1 calc R . . . .
C106 C 0.3882(5) 0.5774(4) 0.6328(2) 0.0340(14) Uani 1 1 d . . . . .
C11 C 0.6475(5) -0.0993(5) 1.0121(3) 0.0549(19) Uani 1 1 d . . . . .
H11D H 0.687339 -0.092674 0.981391 0.066 Uiso 1 1 calc R . . . .
C20 C 0.8964(5) 0.0125(4) 1.1813(3) 0.0412(15) Uani 1 1 d . . . . .
C30 C 1.3750(5) -0.3530(5) 0.8019(4) 0.064(2) Uani 1 1 d . . . . .
H30 H 1.344408 -0.346143 0.766101 0.076 Uiso 1 1 calc R . . . .
C87 C 0.3340(6) 0.3393(6) 0.7494(3) 0.059(2) Uani 1 1 d . . . . .
C81 C 0.1665(5) -0.1017(4) 0.4501(3) 0.0443(17) Uani 1 1 d . . . . .
H81 H 0.221709 -0.094720 0.430023 0.053 Uiso 1 1 calc R . . . .
C69 C 0.2324(6) 0.1585(5) 0.7473(3) 0.0536(19) Uani 1 1 d . . . . .
H69 H 0.216511 0.198647 0.776388 0.064 Uiso 1 1 calc R . . . .
C35 C 1.0241(5) -0.3482(6) 0.7341(3) 0.061(2) Uani 1 1 d . . . . .
C41 C 0.9888(5) -0.5831(4) 0.8903(3) 0.0370(14) Uani 1 1 d . . . . .
H41 H 0.994689 -0.565270 0.926964 0.044 Uiso 1 1 calc R . . . .
C99 C 0.8228(6) 0.2396(5) 0.7865(3) 0.0520(19) Uani 1 1 d . . . . .
H99 H 0.872314 0.211549 0.814172 0.062 Uiso 1 1 calc R . . . .
C56 C 1.2477(5) -0.1411(4) 0.9459(3) 0.0456(16) Uani 1 1 d D . . . .
H56A H 1.278841 -0.142878 0.908991 0.068 Uiso 1 1 calc GR . . . .
H56B H 1.287626 -0.192172 0.967175 0.068 Uiso 1 1 calc GR . . . .
H56C H 1.247381 -0.091245 0.965733 0.068 Uiso 1 1 calc GR . . . .
C51 C 0.6190(5) -0.1615(5) 0.8434(3) 0.0556(19) Uani 1 1 d . . . . .
H51 H 0.638243 -0.144804 0.877719 0.067 Uiso 1 1 calc R . . . .
C12 C 0.5527(6) -0.1066(6) 1.0036(4) 0.077(3) Uani 1 1 d . . . . .
H12A H 0.528812 -0.106038 0.966616 0.092 Uiso 1 1 calc R . . . .
C100 C 0.7482(6) 0.3177(5) 0.7971(3) 0.059(2) Uani 1 1 d . . . . .
H100 H 0.746822 0.343428 0.832066 0.071 Uiso 1 1 calc R . . . .
C60 C 0.6535(7) 0.0597(4) 0.6962(3) 0.060(2) Uani 1 1 d . U . . .
H60 H 0.679424 0.074776 0.729040 0.071 Uiso 1 1 calc R . . . .
C94 C -0.0800(5) 0.3659(5) 0.5472(4) 0.059(2) Uani 1 1 d . . . . .
H94 H -0.146823 0.375344 0.533468 0.071 Uiso 1 1 calc R . . . .
C55 C 0.6529(5) -0.2595(5) 0.7685(3) 0.0543(19) Uani 1 1 d . . . . .
H55 H 0.695226 -0.310336 0.750981 0.065 Uiso 1 1 calc R . . . .
C54 C 0.5612(6) -0.2067(6) 0.7430(4) 0.068(2) Uani 1 1 d . . . . .
H54 H 0.542001 -0.222189 0.708231 0.082 Uiso 1 1 calc R . . . .
C53 C 0.4994(6) -0.1335(6) 0.7673(4) 0.072(3) Uani 1 1 d . . . . .
H53 H 0.436911 -0.098817 0.750028 0.087 Uiso 1 1 calc R . . . .
C22 C 1.0006(7) 0.0547(6) 1.2441(3) 0.068(2) Uani 1 1 d . . . . .
H22 H 1.066352 0.047619 1.258308 0.081 Uiso 1 1 calc R . . . .
C86 C 0.2479(6) 0.3729(6) 0.7833(3) 0.070(3) Uani 1 1 d . . . . .
H86 H 0.181274 0.386573 0.768048 0.084 Uiso 1 1 calc R . . . .
C36 C 1.0825(7) -0.4215(6) 0.7073(3) 0.073(3) Uani 1 1 d . . . . .
H36 H 1.147670 -0.455063 0.722375 0.087 Uiso 1 1 calc R . . . .
C52 C 0.5283(6) -0.1100(5) 0.8174(4) 0.072(3) Uani 1 1 d . . . . .
H52 H 0.486075 -0.058505 0.834207 0.087 Uiso 1 1 calc R . . . .
C23 C 0.9146(8) 0.1148(6) 1.2653(4) 0.084(3) Uani 1 1 d . . . . .
H23A H 0.920734 0.150561 1.293833 0.101 Uiso 1 1 calc R . . . .
C82 C 0.4305(7) 0.3158(8) 0.7724(3) 0.104(4) Uani 1 1 d . . . . .
H82 H 0.489172 0.293865 0.748876 0.125 Uiso 1 1 calc R . . . .
C24 C 0.8181(7) 0.1245(6) 1.2459(4) 0.078(3) Uani 1 1 d . . . . .
H24A H 0.758422 0.167041 1.260774 0.094 Uiso 1 1 calc R . . . .
C13 C 0.4944(7) -0.1144(7) 1.0467(5) 0.088(3) Uani 1 1 d . . . . .
H13 H 0.429742 -0.118509 1.040048 0.106 Uiso 1 1 calc R . . . .
C14 C 0.5288(7) -0.1163(7) 1.1001(5) 0.092(3) Uani 1 1 d . . . . .
H14 H 0.488133 -0.122706 1.130487 0.111 Uiso 1 1 calc R . . . .
C85 C 0.2584(8) 0.3867(8) 0.8392(4) 0.093(3) Uani 1 1 d . U . . .
H85 H 0.198967 0.413433 0.861461 0.112 Uiso 1 1 calc R . . . .
C40 C 0.9307(8) -0.3044(7) 0.7136(4) 0.102(4) Uani 1 1 d . U . . .
H40 H 0.887219 -0.254484 0.731581 0.123 Uiso 1 1 calc R . . . .
C37 C 1.0503(8) -0.4487(7) 0.6591(4) 0.093(3) Uani 1 1 d . . . . .
H37 H 1.094165 -0.497337 0.640009 0.111 Uiso 1 1 calc R . . . .
C38 C 0.9569(8) -0.4047(7) 0.6409(4) 0.097(3) Uani 1 1 d . U . . .
H38 H 0.932163 -0.425021 0.609753 0.117 Uiso 1 1 calc R . . . .
C29 C 1.4794(7) -0.3712(8) 0.8060(4) 0.099(4) Uani 1 1 d . . . . .
H29 H 1.520787 -0.378291 0.773478 0.119 Uiso 1 1 calc R . . . .
C39 C 0.8953(9) -0.3326(8) 0.6643(5) 0.120(4) Uani 1 1 d . U . . .
H39 H 0.829875 -0.300736 0.648850 0.145 Uiso 1 1 calc R . . . .
C27 C 1.4629(8) -0.3665(8) 0.9077(5) 0.114(4) Uani 1 1 d . U . . .
H27 H 1.492361 -0.367536 0.943276 0.137 Uiso 1 1 calc R . . . .
C83 C 0.4443(9) 0.3231(9) 0.8289(5) 0.115(4) Uani 1 1 d . U . . .
H83 H 0.511022 0.303313 0.844820 0.138 Uiso 1 1 calc R . . . .
C28 C 1.5224(8) -0.3788(8) 0.8584(5) 0.114(4) Uani 1 1 d . U . . .
H28 H 1.594483 -0.392746 0.861325 0.137 Uiso 1 1 calc R . . . .
C84 C 0.3540(9) 0.3618(9) 0.8623(5) 0.126(4) Uani 1 1 d . U . . .
H84 H 0.360646 0.370324 0.900880 0.151 Uiso 1 1 calc R . . . .


_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
Gd2 Gd2 3.7053(5) 2_656 ?
Gd2 Gd6 3.9041(4) 2_656 ?
Gd2 O15 2.292(3) . ?
Gd2 O17 2.326(3) . ?
Gd2 O18 2.332(4) . ?
Gd2 N4 2.467(4) . ?
Gd2 O14 2.309(3) . ?
Gd2 O14 2.305(3) 2_656 ?
Gd2 O13 2.379(3) 2_656 ?
Gd2 O23 2.463(4) . ?
Gd4 Gd4 3.7107(5) 2_757 ?
Gd4 Gd8 3.8787(4) . ?
Gd4 O1 2.372(3) . ?
Gd4 O2 2.305(3) . ?
Gd4 O2 2.310(3) 2_757 ?
Gd4 O9 2.319(4) . ?
Gd4 O11 2.490(4) . ?
Gd4 O10 2.356(4) . ?
Gd4 O3 2.290(3) 2_757 ?
Gd4 N1 2.469(4) 2_757 ?
Gd6 O15 2.406(3) 2_656 ?
Gd6 O19 2.326(4) . ?
Gd6 O20 2.313(4) . ?
Gd6 O22 2.327(4) . ?
Gd6 O13 2.301(3) . ?
Gd6 O21 2.330(4) . ?
Gd6 O24 2.383(4) . ?
Gd6 N6 2.566(5) 2_656 ?
Gd8 O1 2.312(3) . ?
Gd8 O8 2.355(4) . ?
Gd8 O12 2.395(4) . ?
Gd8 N3 2.567(4) 2_757 ?
Gd8 O3 2.410(3) 2_757 ?
Gd8 O6 2.296(4) . ?
Gd8 O7 2.343(4) . ?
Gd8 O5 2.347(4) . ?
O1 C2 1.361(6) . ?
O2 C1 1.345(6) . ?
O15 C64 1.311(6) . ?
O19 C90 1.279(7) . ?
O17 C75 1.281(6) . ?
O20 C88 1.255(7) . ?
O9 C19 1.263(7) . ?
O8 C47 1.287(7) . ?
O18 C73 1.254(7) . ?
O22 C105 1.283(6) . ?
O12 C139 1.442(7) . ?
N5 N4 1.416(6) . ?
N5 C64 1.300(7) . ?
N4 C63 1.289(7) . ?
O14 C57 1.344(6) . ?
O11 C56 1.446(7) . ?
O10 C17 1.273(7) . ?
N3 O4 1.390(5) . ?
N3 C9 1.276(7) . ?
O3 C8 1.304(6) . ?
O6 C34 1.275(7) . ?
O7 C49 1.263(7) . ?
O13 C58 1.348(6) . ?
O21 C103 1.263(7) . ?
O23 C148 1.426(6) . ?
O5 C32 1.287(7) . ?
C10 C9 1.491(8) . ?
O24 C112 1.433(7) . ?
O16 N6 1.391(5) . ?
C64 C65 1.486(7) . ?
N1 N2 1.409(6) . ?
N1 C7 1.287(6) . ?
N2 C8 1.301(7) . ?
N6 C65 1.285(7) . ?
C19 C18 1.400(9) . ?
C19 C20 1.505(8) . ?
C2 C1 1.428(7) . ?
C2 C3 1.374(7) . ?
C63 C62 1.449(8) . ?
C1 C6 1.410(7) . ?
C7 C6 1.451(7) . ?
C68 C67 1.389(9) . ?
C68 C69 1.369(10) . ?
C8 C9 1.479(7) . ?
C90 C91 1.497(8) . ?
C90 C89 1.382(8) . ?
C43 C42 1.359(9) . ?
C43 C44 1.375(10) . ?
C66 C65 1.486(8) . ?
C17 C18 1.383(8) . ?
C17 C16 1.507(8) . ?
C31 C26 1.379(11) . ?
C31 C32 1.486(9) . ?
C31 C30 1.405(10) . ?
C47 C48 1.392(8) . ?
C47 C46 1.495(8) . ?
C6 C5 1.407(7) . ?
C91 C92 1.375(9) . ?
C91 C96 1.374(9) . ?
C42 C41 1.393(8) . ?
C101 C102 1.388(9) . ?
C101 C100 1.373(9) . ?
C102 C97 1.383(9) . ?
C102 C103 1.500(8) . ?
C92 C93 1.385(9) . ?
C58 C57 1.422(7) . ?
C58 C59 1.378(7) . ?
C93 C94 1.359(11) . ?
C75 C74 1.381(8) . ?
C75 C76 1.491(8) . ?
C49 C48 1.409(8) . ?
C49 C50 1.485(8) . ?
C72 C73 1.495(8) . ?
C72 C71 1.392(9) . ?
C72 C67 1.376(9) . ?
C74 C73 1.403(8) . ?
C57 C62 1.404(7) . ?
C77 C76 1.392(9) . ?
C77 C78 1.375(9) . ?
C80 C79 1.375(10) . ?
C80 C81 1.394(9) . ?
C109 C108 1.401(10) . ?
C109 C110 1.397(10) . ?
C62 C61 1.399(8) . ?
C71 C70 1.396(9) . ?
C26 C27 1.416(12) . ?
C97 C98 1.389(9) . ?
C5 C4 1.367(8) . ?
C96 C95 1.378(9) . ?
C104 C103 1.426(8) . ?
C104 C105 1.371(8) . ?
C76 C81 1.392(9) . ?
C107 C108 1.389(8) . ?
C107 C106 1.385(8) . ?
C98 C99 1.373(10) . ?
C45 C46 1.389(8) . ?
C45 C44 1.383(9) . ?
C32 C33 1.398(9) . ?
C61 C60 1.374(9) . ?
C3 C4 1.406(8) . ?
C79 C78 1.380(10) . ?
C21 C20 1.384(10) . ?
C21 C22 1.391(9) . ?
C33 C34 1.373(9) . ?
C59 C60 1.383(8) . ?
C25 C20 1.385(9) . ?
C25 C24 1.384(10) . ?
C89 C88 1.400(8) . ?
C70 C69 1.368(10) . ?
C95 C94 1.367(11) . ?
C88 C87 1.498(9) . ?
C110 C111 1.389(9) . ?
C105 C106 1.495(8) . ?
C16 C15 1.368(9) . ?
C16 C11 1.398(10) . ?
C46 C41 1.386(9) . ?
C15 C14 1.392(11) . ?
C34 C35 1.496(9) . ?
C50 C51 1.395(10) . ?
C50 C55 1.394(9) . ?
C111 C106 1.390(9) . ?
C11 C12 1.397(10) . ?
C30 C29 1.381(11) . ?
C87 C86 1.388(10) . ?
C87 C82 1.376(11) . ?
C35 C36 1.379(11) . ?
C35 C40 1.336(11) . ?
C99 C100 1.378(11) . ?
C51 C52 1.393(10) . ?
C12 C13 1.346(13) . ?
C55 C54 1.404(10) . ?
C54 C53 1.363(12) . ?
C53 C52 1.385(12) . ?
C22 C23 1.359(11) . ?
C86 C85 1.383(11) . ?
C36 C37 1.394(11) . ?
C23 C24 1.384(12) . ?
C82 C83 1.386(13) . ?
C13 C14 1.371(14) . ?
C85 C84 1.367(14) . ?
C40 C39 1.444(13) . ?
C37 C38 1.316(13) . ?
C38 C39 1.340(14) . ?
C29 C28 1.383(14) . ?
C27 C28 1.412(14) . ?
C83 C84 1.432(15) . ?

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
Gd2 Gd2 Gd6 131.169(11) 2_656 2_656 ?
O15 Gd2 Gd2 152.86(9) . 2_656 ?
O15 Gd2 Gd6 34.73(8) . 2_656 ?
O15 Gd2 O17 83.62(13) . . ?
O15 Gd2 O18 113.51(13) . . ?
O15 Gd2 N4 65.37(13) . . ?
O15 Gd2 O14 136.78(12) . 2_656 ?
O15 Gd2 O14 134.47(12) . . ?
O15 Gd2 O13 67.52(12) . 2_656 ?
O15 Gd2 O23 75.20(13) . . ?
O17 Gd2 Gd2 117.98(9) . 2_656 ?
O17 Gd2 Gd6 74.04(9) . 2_656 ?
O17 Gd2 O18 70.62(13) . . ?
O17 Gd2 N4 120.57(15) . . ?
O17 Gd2 O13 72.44(12) . 2_656 ?
O17 Gd2 O23 143.70(12) . . ?
O18 Gd2 Gd2 90.34(10) . 2_656 ?
O18 Gd2 Gd6 135.07(10) . 2_656 ?
O18 Gd2 N4 77.21(14) . . ?
O18 Gd2 O13 142.57(12) . 2_656 ?
O18 Gd2 O23 145.11(13) . . ?
N4 Gd2 Gd2 110.60(10) . 2_656 ?
N4 Gd2 Gd6 98.46(10) . 2_656 ?
O14 Gd2 Gd2 36.54(8) . 2_656 ?
O14 Gd2 Gd2 36.62(8) 2_656 2_656 ?
O14 Gd2 Gd6 102.66(8) 2_656 2_656 ?
O14 Gd2 Gd6 146.88(9) . 2_656 ?
O14 Gd2 O17 90.77(13) 2_656 . ?
O14 Gd2 O17 137.67(12) . . ?
O14 Gd2 O18 104.64(13) 2_656 . ?
O14 Gd2 O18 75.96(13) . . ?
O14 Gd2 N4 146.15(13) 2_656 . ?
O14 Gd2 N4 74.67(13) . . ?
O14 Gd2 O14 73.17(12) 2_656 . ?
O14 Gd2 O13 132.05(12) . 2_656 ?
O14 Gd2 O13 69.93(11) 2_656 2_656 ?
O14 Gd2 O23 85.21(13) 2_656 . ?
O14 Gd2 O23 75.15(12) . . ?
O13 Gd2 Gd2 101.77(8) 2_656 2_656 ?
O13 Gd2 Gd6 32.85(8) 2_656 2_656 ?
O13 Gd2 N4 128.47(13) 2_656 . ?
O13 Gd2 O23 72.32(12) 2_656 . ?
O23 Gd2 Gd2 77.78(9) . 2_656 ?
O23 Gd2 Gd6 71.74(8) . 2_656 ?
O23 Gd2 N4 76.62(15) . . ?
Gd4 Gd4 Gd8 132.917(11) 2_757 . ?
O1 Gd4 Gd4 101.60(8) . 2_757 ?
O1 Gd4 Gd8 33.62(8) . . ?
O1 Gd4 O11 73.24(12) . . ?
O1 Gd4 N1 128.28(12) . 2_757 ?
O2 Gd4 Gd4 36.54(8) . 2_757 ?
O2 Gd4 Gd4 36.45(8) 2_757 2_757 ?
O2 Gd4 Gd8 148.44(9) 2_757 . ?
O2 Gd4 Gd8 104.01(8) . . ?
O2 Gd4 O1 70.39(11) . . ?
O2 Gd4 O1 131.14(12) 2_757 . ?
O2 Gd4 O2 72.99(13) . 2_757 ?
O2 Gd4 O9 74.73(13) 2_757 . ?
O2 Gd4 O9 102.15(13) . . ?
O2 Gd4 O11 89.33(13) . . ?
O2 Gd4 O11 75.14(12) 2_757 . ?
O2 Gd4 O10 89.57(13) . . ?
O2 Gd4 O10 136.98(12) 2_757 . ?
O2 Gd4 N1 147.08(13) . 2_757 ?
O2 Gd4 N1 75.26(13) 2_757 2_757 ?
O9 Gd4 Gd4 88.10(10) . 2_757 ?
O9 Gd4 Gd8 134.94(10) . . ?
O9 Gd4 O1 143.97(13) . . ?
O9 Gd4 O11 142.79(13) . . ?
O9 Gd4 O10 70.97(13) . . ?
O9 Gd4 N1 77.36(14) . 2_757 ?
O11 Gd4 Gd4 80.39(9) . 2_757 ?
O11 Gd4 Gd8 73.40(9) . . ?
O10 Gd4 Gd4 116.78(9) . 2_757 ?
O10 Gd4 Gd8 73.21(9) . . ?
O10 Gd4 O1 73.72(13) . . ?
O10 Gd4 O11 145.25(13) . . ?
O10 Gd4 N1 120.15(14) . 2_757 ?
O3 Gd4 Gd4 156.62(9) 2_757 2_757 ?
O3 Gd4 Gd8 35.39(9) 2_757 . ?
O3 Gd4 O1 68.91(12) 2_757 . ?
O3 Gd4 O2 135.97(12) 2_757 2_757 ?
O3 Gd4 O2 139.20(12) 2_757 . ?
O3 Gd4 O9 112.33(13) 2_757 . ?
O3 Gd4 O11 76.42(13) 2_757 . ?
O3 Gd4 O10 81.98(13) 2_757 . ?
O3 Gd4 N1 65.05(13) 2_757 2_757 ?
N1 Gd4 Gd4 111.30(10) 2_757 2_757 ?
N1 Gd4 Gd8 98.43(10) 2_757 . ?
N1 Gd4 O11 74.27(14) 2_757 . ?
O15 Gd6 Gd2 32.86(8) 2_656 2_656 ?
O15 Gd6 N6 61.32(13) 2_656 2_656 ?
O19 Gd6 Gd2 81.84(9) . 2_656 ?
O19 Gd6 O15 76.15(13) . 2_656 ?
O19 Gd6 O22 97.61(13) . . ?
O19 Gd6 O21 142.89(13) . . ?
O19 Gd6 O24 146.13(14) . . ?
O19 Gd6 N6 75.29(15) . 2_656 ?
O20 Gd6 Gd2 118.76(10) . 2_656 ?
O20 Gd6 O15 140.87(13) . 2_656 ?
O20 Gd6 O19 72.04(13) . . ?
O20 Gd6 O22 78.90(15) . . ?
O20 Gd6 O21 71.00(13) . . ?
O20 Gd6 O24 140.38(14) . . ?
O20 Gd6 N6 128.52(15) . 2_656 ?
O22 Gd6 Gd2 160.63(10) . 2_656 ?
O22 Gd6 O15 128.09(12) . 2_656 ?
O22 Gd6 O21 72.09(13) . . ?
O22 Gd6 O24 98.79(14) . . ?
O22 Gd6 N6 67.22(14) . 2_656 ?
O13 Gd6 Gd2 34.11(8) . 2_656 ?
O13 Gd6 O15 66.91(11) . 2_656 ?
O13 Gd6 O19 88.03(12) . . ?
O13 Gd6 O20 89.57(14) . . ?
O13 Gd6 O22 164.83(12) . . ?
O13 Gd6 O21 94.94(12) . . ?
O13 Gd6 O24 83.76(13) . . ?
O13 Gd6 N6 127.95(13) . 2_656 ?
O21 Gd6 Gd2 119.42(9) . 2_656 ?
O21 Gd6 O15 138.49(13) . 2_656 ?
O21 Gd6 O24 70.75(14) . . ?
O21 Gd6 N6 127.55(14) . 2_656 ?
O24 Gd6 Gd2 73.03(9) . 2_656 ?
O24 Gd6 O15 70.39(13) . 2_656 ?
O24 Gd6 N6 84.11(15) . 2_656 ?
N6 Gd6 Gd2 94.14(10) 2_656 2_656 ?
O1 Gd8 Gd4 34.61(8) . . ?
O1 Gd8 O8 161.99(13) . . ?
O1 Gd8 O12 86.32(13) . . ?
O1 Gd8 N3 128.64(13) . 2_757 ?
O1 Gd8 O3 67.91(11) . 2_757 ?
O1 Gd8 O7 89.43(12) . . ?
O1 Gd8 O5 88.25(14) . . ?
O8 Gd8 Gd4 155.24(10) . . ?
O8 Gd8 O12 86.72(14) . . ?
O8 Gd8 N3 66.76(13) . 2_757 ?
O8 Gd8 O3 125.00(13) . 2_757 ?
O12 Gd8 Gd4 74.68(10) . . ?
O12 Gd8 N3 83.11(15) . 2_757 ?
O12 Gd8 O3 71.45(13) . 2_757 ?
N3 Gd8 Gd4 94.42(10) 2_757 . ?
O3 Gd8 Gd4 33.40(8) 2_757 . ?
O3 Gd8 N3 61.05(12) 2_757 2_757 ?
O6 Gd8 Gd4 125.89(11) . . ?
O6 Gd8 O1 97.59(14) . . ?
O6 Gd8 O8 78.61(15) . . ?
O6 Gd8 O12 143.86(14) . . ?
O6 Gd8 N3 119.51(15) . 2_757 ?
O6 Gd8 O3 143.02(14) . 2_757 ?
O6 Gd8 O7 72.08(15) . . ?
O6 Gd8 O5 71.58(15) . . ?
O7 Gd8 Gd4 115.33(10) . . ?
O7 Gd8 O8 72.62(13) . . ?
O7 Gd8 O12 72.05(15) . . ?
O7 Gd8 N3 133.16(14) . 2_757 ?
O7 Gd8 O3 137.83(13) . 2_757 ?
O7 Gd8 O5 142.91(15) . . ?
O5 Gd8 Gd4 81.13(10) . . ?
O5 Gd8 O8 106.86(14) . . ?
O5 Gd8 O12 144.57(15) . . ?
O5 Gd8 N3 73.24(15) . 2_757 ?
O5 Gd8 O3 74.07(13) . 2_757 ?
Gd8 O1 Gd4 111.77(13) . . ?
C2 O1 Gd4 114.9(3) . . ?
C2 O1 Gd8 132.5(3) . . ?
Gd4 O2 Gd4 107.01(13) . 2_757 ?
C1 O2 Gd4 117.8(3) . . ?
C1 O2 Gd4 129.2(3) . 2_757 ?
Gd2 O15 Gd6 112.41(14) . 2_656 ?
C64 O15 Gd2 120.2(3) . . ?
C64 O15 Gd6 125.4(3) . 2_656 ?
C90 O19 Gd6 134.5(4) . . ?
C75 O17 Gd2 136.2(3) . . ?
C88 O20 Gd6 136.7(4) . . ?
C19 O9 Gd4 134.1(4) . . ?
C47 O8 Gd8 132.4(4) . . ?
C73 O18 Gd2 137.4(4) . . ?
C105 O22 Gd6 135.8(4) . . ?
C139 O12 Gd8 129.6(4) . . ?
C64 N5 N4 109.8(4) . . ?
N5 N4 Gd2 117.9(3) . . ?
C63 N4 Gd2 129.5(4) . . ?
C63 N4 N5 112.6(4) . . ?
Gd2 O14 Gd2 106.83(12) 2_656 . ?
C57 O14 Gd2 117.9(3) . 2_656 ?
C57 O14 Gd2 131.3(3) . . ?
C56 O11 Gd4 128.5(4) . . ?
C17 O10 Gd4 133.9(4) . . ?
O4 N3 Gd8 121.9(3) . 2_757 ?
C9 N3 Gd8 123.1(4) . 2_757 ?
C9 N3 O4 114.4(4) . . ?
Gd4 O3 Gd8 111.22(13) 2_757 2_757 ?
C8 O3 Gd4 121.3(3) . 2_757 ?
C8 O3 Gd8 123.8(3) . 2_757 ?
C34 O6 Gd8 130.3(4) . . ?
C49 O7 Gd8 133.2(4) . . ?
Gd6 O13 Gd2 113.05(14) . 2_656 ?
C58 O13 Gd2 114.2(3) . 2_656 ?
C58 O13 Gd6 132.2(3) . . ?
C103 O21 Gd6 134.9(4) . . ?
C148 O23 Gd2 130.4(3) . . ?
C32 O5 Gd8 130.2(4) . . ?
C112 O24 Gd6 130.8(4) . . ?
O15 C64 C65 116.0(5) . . ?
N5 C64 O15 126.5(5) . . ?
N5 C64 C65 117.5(5) . . ?
N2 N1 Gd4 117.7(3) . 2_757 ?
C7 N1 Gd4 128.7(3) . 2_757 ?
C7 N1 N2 113.5(4) . . ?
C8 N2 N1 110.8(4) . . ?
O16 N6 Gd6 122.5(3) . 2_656 ?
C65 N6 Gd6 123.6(3) . 2_656 ?
C65 N6 O16 113.6(4) . . ?
O9 C19 C18 123.2(5) . . ?
O9 C19 C20 115.9(6) . . ?
C18 C19 C20 120.9(5) . . ?
O1 C2 C1 117.9(4) . . ?
O1 C2 C3 122.0(5) . . ?
C3 C2 C1 120.2(5) . . ?
N4 C63 C62 126.4(5) . . ?
O2 C1 C2 118.0(4) . . ?
O2 C1 C6 123.3(4) . . ?
C6 C1 C2 118.6(4) . . ?
N1 C7 C6 126.1(5) . . ?
C69 C68 C67 119.7(7) . . ?
O3 C8 C9 116.4(5) . . ?
N2 C8 O3 125.1(5) . . ?
N2 C8 C9 118.4(5) . . ?
O19 C90 C91 116.2(5) . . ?
O19 C90 C89 124.9(5) . . ?
C89 C90 C91 118.8(5) . . ?
C42 C43 C44 120.8(6) . . ?
O10 C17 C18 124.8(5) . . ?
O10 C17 C16 116.1(5) . . ?
C18 C17 C16 119.0(5) . . ?
C26 C31 C32 118.7(6) . . ?
C26 C31 C30 119.3(7) . . ?
C30 C31 C32 122.0(6) . . ?
C17 C18 C19 123.5(5) . . ?
N3 C9 C10 125.5(5) . . ?
N3 C9 C8 111.4(5) . . ?
C8 C9 C10 123.2(5) . . ?
O8 C47 C48 124.4(5) . . ?
O8 C47 C46 116.4(5) . . ?
C48 C47 C46 119.2(5) . . ?
C1 C6 C7 125.2(5) . . ?
C5 C6 C1 119.5(5) . . ?
C5 C6 C7 115.3(5) . . ?
C92 C91 C90 122.4(6) . . ?
C96 C91 C90 119.2(6) . . ?
C96 C91 C92 118.4(6) . . ?
C43 C42 C41 120.2(6) . . ?
C100 C101 C102 120.6(7) . . ?
C101 C102 C103 123.3(6) . . ?
C97 C102 C101 118.3(6) . . ?
C97 C102 C103 118.1(5) . . ?
C91 C92 C93 121.2(7) . . ?
O13 C58 C57 118.6(4) . . ?
O13 C58 C59 122.7(5) . . ?
C59 C58 C57 118.7(5) . . ?
C94 C93 C92 119.3(7) . . ?
O17 C75 C74 124.3(5) . . ?
O17 C75 C76 114.7(5) . . ?
C74 C75 C76 121.0(5) . . ?
C64 C65 C66 123.1(5) . . ?
N6 C65 C64 111.6(5) . . ?
N6 C65 C66 125.2(5) . . ?
O7 C49 C48 123.1(5) . . ?
O7 C49 C50 117.6(5) . . ?
C48 C49 C50 119.3(5) . . ?
C71 C72 C73 123.1(6) . . ?
C67 C72 C73 118.8(6) . . ?
C67 C72 C71 118.2(6) . . ?
C75 C74 C73 123.4(5) . . ?
O18 C73 C72 116.7(5) . . ?
O18 C73 C74 123.2(5) . . ?
C74 C73 C72 120.1(5) . . ?
O14 C57 C58 117.3(4) . . ?
O14 C57 C62 123.2(5) . . ?
C62 C57 C58 119.4(5) . . ?
C78 C77 C76 121.4(7) . . ?
C79 C80 C81 119.8(7) . . ?
C110 C109 C108 120.6(6) . . ?
C47 C48 C49 125.5(5) . . ?
C57 C62 C63 125.2(5) . . ?
C61 C62 C63 115.6(5) . . ?
C61 C62 C57 119.2(5) . . ?
C72 C71 C70 119.8(7) . . ?
C31 C26 C27 121.2(9) . . ?
C102 C97 C98 121.3(7) . . ?
C4 C5 C6 121.2(5) . . ?
C91 C96 C95 120.5(7) . . ?
C105 C104 C103 124.4(5) . . ?
C77 C76 C75 122.5(6) . . ?
C77 C76 C81 118.7(6) . . ?
C81 C76 C75 118.8(5) . . ?
C106 C107 C108 121.4(7) . . ?
C99 C98 C97 119.4(7) . . ?
C44 C45 C46 119.8(7) . . ?
O5 C32 C31 117.1(6) . . ?
O5 C32 C33 123.9(6) . . ?
C33 C32 C31 119.0(6) . . ?
C72 C67 C68 121.7(6) . . ?
C60 C61 C62 121.3(6) . . ?
C2 C3 C4 120.7(5) . . ?
C80 C79 C78 120.9(6) . . ?
C107 C108 C109 118.6(6) . . ?
C20 C21 C22 120.1(7) . . ?
C34 C33 C32 123.9(6) . . ?
O21 C103 C102 116.2(5) . . ?
O21 C103 C104 122.8(5) . . ?
C104 C103 C102 121.0(5) . . ?
C58 C59 C60 122.2(5) . . ?
C24 C25 C20 120.1(8) . . ?
C90 C89 C88 124.2(6) . . ?
C69 C70 C71 120.9(7) . . ?
C5 C4 C3 119.8(5) . . ?
C94 C95 C96 120.2(8) . . ?
O20 C88 C89 123.0(6) . . ?
O20 C88 C87 115.9(5) . . ?
C89 C88 C87 121.1(6) . . ?
C111 C110 C109 119.4(7) . . ?
O22 C105 C104 124.4(5) . . ?
O22 C105 C106 115.8(5) . . ?
C104 C105 C106 119.7(5) . . ?
C15 C16 C17 121.9(7) . . ?
C15 C16 C11 120.0(7) . . ?
C11 C16 C17 118.0(6) . . ?
C45 C46 C47 121.4(6) . . ?
C41 C46 C47 118.9(5) . . ?
C41 C46 C45 119.7(6) . . ?
C16 C15 C14 119.6(8) . . ?
O6 C34 C33 123.8(6) . . ?
O6 C34 C35 116.5(6) . . ?
C33 C34 C35 119.6(6) . . ?
C51 C50 C49 118.6(6) . . ?
C55 C50 C49 122.9(6) . . ?
C55 C50 C51 118.5(6) . . ?
C43 C44 C45 119.9(6) . . ?
C110 C111 C106 120.6(6) . . ?
C77 C78 C79 119.2(7) . . ?
C107 C106 C105 122.0(6) . . ?
C107 C106 C111 119.5(6) . . ?
C111 C106 C105 118.6(5) . . ?
C12 C11 C16 118.5(8) . . ?
C21 C20 C19 118.8(6) . . ?
C21 C20 C25 119.4(6) . . ?
C25 C20 C19 121.8(6) . . ?
C29 C30 C31 121.2(8) . . ?
C86 C87 C88 122.4(6) . . ?
C82 C87 C88 118.3(7) . . ?
C82 C87 C86 119.4(7) . . ?
C76 C81 C80 120.0(6) . . ?
C70 C69 C68 119.7(6) . . ?
C36 C35 C34 122.3(7) . . ?
C40 C35 C34 120.3(7) . . ?
C40 C35 C36 117.2(8) . . ?
C46 C41 C42 119.5(6) . . ?
C98 C99 C100 119.9(7) . . ?
C52 C51 C50 120.7(7) . . ?
C13 C12 C11 121.4(9) . . ?
C101 C100 C99 120.6(7) . . ?
C61 C60 C59 119.1(6) . . ?
C93 C94 C95 120.3(7) . . ?
C50 C55 C54 120.0(8) . . ?
C53 C54 C55 121.0(8) . . ?
C54 C53 C52 119.6(7) . . ?
C23 C22 C21 119.9(8) . . ?
C85 C86 C87 120.5(8) . . ?
C35 C36 C37 123.0(9) . . ?
C53 C52 C51 120.3(8) . . ?
C22 C23 C24 120.8(8) . . ?
C87 C82 C83 121.8(9) . . ?
C23 C24 C25 119.6(8) . . ?
C12 C13 C14 119.7(8) . . ?
C13 C14 C15 120.7(9) . . ?
C84 C85 C86 120.1(9) . . ?
C35 C40 C39 120.4(9) . . ?
C38 C37 C36 117.8(10) . . ?
C37 C38 C39 122.9(10) . . ?
C30 C29 C28 118.8(9) . . ?
C38 C39 C40 118.5(10) . . ?
C28 C27 C26 117.1(11) . . ?
C82 C83 C84 117.4(10) . . ?
C29 C28 C27 122.2(10) . . ?
C85 C84 C83 120.5(11) . . ?

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
Gd2 O15 C64 N5 -2.7(8) . . . . ?
Gd2 O15 C64 C65 179.8(4) . . . . ?
Gd2 O17 C75 C74 -18.1(9) . . . . ?
Gd2 O17 C75 C76 161.1(4) . . . . ?
Gd2 O18 C73 C72 -157.1(4) . . . . ?
Gd2 O18 C73 C74 20.4(9) . . . . ?
Gd2 N4 C63 C62 -1.7(10) . . . . ?
Gd2 O14 C57 C58 8.6(6) 2_656 . . . ?
Gd2 O14 C57 C58 -145.6(4) . . . . ?
Gd2 O14 C57 C62 37.0(8) . . . . ?
Gd2 O14 C57 C62 -168.9(5) 2_656 . . . ?
Gd2 O13 C58 C57 -13.5(6) 2_656 . . . ?
Gd2 O13 C58 C59 165.3(5) 2_656 . . . ?
Gd4 O1 C2 C1 8.7(6) . . . . ?
Gd4 O1 C2 C3 -171.8(4) . . . . ?
Gd4 O2 C1 C2 142.0(4) 2_757 . . . ?
Gd4 O2 C1 C2 -6.8(6) . . . . ?
Gd4 O2 C1 C6 -39.5(7) 2_757 . . . ?
Gd4 O2 C1 C6 171.7(4) . . . . ?
Gd4 O9 C19 C18 32.6(9) . . . . ?
Gd4 O9 C19 C20 -146.0(4) . . . . ?
Gd4 O10 C17 C18 -15.7(9) . . . . ?
Gd4 O10 C17 C16 162.6(4) . . . . ?
Gd4 O3 C8 N2 0.2(7) 2_757 . . . ?
Gd4 O3 C8 C9 179.9(3) 2_757 . . . ?
Gd4 N1 N2 C8 0.2(5) 2_757 . . . ?
Gd4 N1 C7 C6 -2.3(8) 2_757 . . . ?
Gd6 O15 C64 N5 160.1(4) 2_656 . . . ?
Gd6 O15 C64 C65 -17.5(7) 2_656 . . . ?
Gd6 O19 C90 C91 166.0(4) . . . . ?
Gd6 O19 C90 C89 -13.3(9) . . . . ?
Gd6 O20 C88 C89 19.3(11) . . . . ?
Gd6 O20 C88 C87 -161.6(5) . . . . ?
Gd6 O22 C105 C104 8.4(10) . . . . ?
Gd6 O22 C105 C106 -170.1(4) . . . . ?
Gd6 O13 C58 C57 175.9(3) . . . . ?
Gd6 O13 C58 C59 -5.3(8) . . . . ?
Gd6 O21 C103 C102 152.7(4) . . . . ?
Gd6 O21 C103 C104 -26.8(9) . . . . ?
Gd6 N6 C65 C64 2.5(7) 2_656 . . . ?
Gd6 N6 C65 C66 -174.5(5) 2_656 . . . ?
Gd8 O1 C2 C1 177.1(3) . . . . ?
Gd8 O1 C2 C3 -3.4(8) . . . . ?
Gd8 O8 C47 C48 -17.9(9) . . . . ?
Gd8 O8 C47 C46 163.1(4) . . . . ?
Gd8 N3 C9 C10 172.3(5) 2_757 . . . ?
Gd8 N3 C9 C8 -7.6(7) 2_757 . . . ?
Gd8 O3 C8 N2 -156.3(4) 2_757 . . . ?
Gd8 O3 C8 C9 23.4(6) 2_757 . . . ?
Gd8 O6 C34 C33 -34.5(10) . . . . ?
Gd8 O6 C34 C35 143.0(5) . . . . ?
Gd8 O7 C49 C48 27.0(9) . . . . ?
Gd8 O7 C49 C50 -154.3(4) . . . . ?
Gd8 O5 C32 C31 -159.1(4) . . . . ?
Gd8 O5 C32 C33 20.1(10) . . . . ?
O1 C2 C1 O2 -1.5(7) . . . . ?
O1 C2 C1 C6 179.9(5) . . . . ?
O1 C2 C3 C4 178.4(5) . . . . ?
O2 C1 C6 C7 4.2(8) . . . . ?
O2 C1 C6 C5 -176.8(5) . . . . ?
O15 C64 C65 N6 8.6(7) . . . . ?
O15 C64 C65 C66 -174.3(6) . . . . ?
O19 C90 C91 C92 147.2(6) . . . . ?
O19 C90 C91 C96 -33.8(8) . . . . ?
O19 C90 C89 C88 -3.5(11) . . . . ?
O17 C75 C74 C73 1.7(10) . . . . ?
O17 C75 C76 C77 144.3(6) . . . . ?
O17 C75 C76 C81 -35.5(8) . . . . ?
O20 C88 C87 C86 172.6(8) . . . . ?
O20 C88 C87 C82 -7.4(12) . . . . ?
O9 C19 C18 C17 -4.7(10) . . . . ?
O9 C19 C20 C21 -18.1(9) . . . . ?
O9 C19 C20 C25 161.1(6) . . . . ?
O8 C47 C48 C49 -3.5(11) . . . . ?
O8 C47 C46 C45 -140.4(6) . . . . ?
O8 C47 C46 C41 40.3(8) . . . . ?
O22 C105 C106 C107 -138.9(6) . . . . ?
O22 C105 C106 C111 39.3(8) . . . . ?
N5 N4 C63 C62 177.8(6) . . . . ?
N5 C64 C65 N6 -169.1(5) . . . . ?
N5 C64 C65 C66 8.0(9) . . . . ?
N4 N5 C64 O15 -2.0(8) . . . . ?
N4 N5 C64 C65 175.5(5) . . . . ?
N4 C63 C62 C57 -10.8(12) . . . . ?
N4 C63 C62 C61 169.2(7) . . . . ?
O14 C57 C62 C63 -6.2(10) . . . . ?
O14 C57 C62 C61 173.9(6) . . . . ?
O10 C17 C18 C19 -3.0(11) . . . . ?
O10 C17 C16 C15 148.6(7) . . . . ?
O10 C17 C16 C11 -33.8(9) . . . . ?
O3 C8 C9 N3 -9.1(7) . . . . ?
O3 C8 C9 C10 171.1(5) . . . . ?
O4 N3 C9 C10 0.6(8) . . . . ?
O4 N3 C9 C8 -179.3(4) . . . . ?
O6 C34 C35 C36 -150.1(8) . . . . ?
O6 C34 C35 C40 24.1(13) . . . . ?
O7 C49 C48 C47 -0.7(11) . . . . ?
O7 C49 C50 C51 -20.1(9) . . . . ?
O7 C49 C50 C55 157.2(6) . . . . ?
O13 C58 C57 O14 3.8(8) . . . . ?
O13 C58 C57 C62 -178.6(5) . . . . ?
O13 C58 C59 C60 -177.8(7) . . . . ?
O5 C32 C33 C34 10.0(11) . . . . ?
O16 N6 C65 C64 177.2(5) . . . . ?
O16 N6 C65 C66 0.1(9) . . . . ?
C64 N5 N4 Gd2 5.3(6) . . . . ?
C64 N5 N4 C63 -174.3(5) . . . . ?
N1 N2 C8 O3 -0.3(7) . . . . ?
N1 N2 C8 C9 -180.0(4) . . . . ?
N1 C7 C6 C1 16.7(9) . . . . ?
N1 C7 C6 C5 -162.4(6) . . . . ?
N2 N1 C7 C6 -179.9(5) . . . . ?
N2 C8 C9 N3 170.7(5) . . . . ?
N2 C8 C9 C10 -9.2(8) . . . . ?
C2 C1 C6 C7 -177.3(5) . . . . ?
C2 C1 C6 C5 1.7(8) . . . . ?
C2 C3 C4 C5 1.8(9) . . . . ?
C63 C62 C61 C60 -178.7(8) . . . . ?
C1 C2 C3 C4 -2.1(9) . . . . ?
C1 C6 C5 C4 -2.0(9) . . . . ?
C7 N1 N2 C8 178.1(5) . . . . ?
C7 C6 C5 C4 177.1(6) . . . . ?
C90 C91 C92 C93 179.1(6) . . . . ?
C90 C91 C96 C95 -177.8(7) . . . . ?
C90 C89 C88 O20 1.0(12) . . . . ?
C90 C89 C88 C87 -178.1(7) . . . . ?
C43 C42 C41 C46 2.2(9) . . . . ?
C17 C16 C15 C14 -180.0(8) . . . . ?
C17 C16 C11 C12 -179.8(7) . . . . ?
C31 C26 C27 C28 -5.1(18) . . . . ?
C31 C32 C33 C34 -170.8(7) . . . . ?
C31 C30 C29 C28 -1.7(17) . . . . ?
C18 C19 C20 C21 163.3(6) . . . . ?
C18 C19 C20 C25 -17.5(10) . . . . ?
C18 C17 C16 C15 -33.0(10) . . . . ?
C18 C17 C16 C11 144.6(7) . . . . ?
C47 C46 C41 C42 177.9(5) . . . . ?
C6 C5 C4 C3 0.3(9) . . . . ?
C91 C90 C89 C88 177.3(6) . . . . ?
C91 C92 C93 C94 -1.2(11) . . . . ?
C91 C96 C95 C94 -1.6(13) . . . . ?
C42 C43 C44 C45 0.6(11) . . . . ?
C101 C102 C97 C98 -1.6(10) . . . . ?
C101 C102 C103 O21 -160.5(6) . . . . ?
C101 C102 C103 C104 19.0(9) . . . . ?
C102 C101 C100 C99 -0.7(12) . . . . ?
C102 C97 C98 C99 1.4(11) . . . . ?
C92 C91 C96 C95 1.2(11) . . . . ?
C92 C93 C94 C95 0.9(12) . . . . ?
C58 C57 C62 C63 176.4(6) . . . . ?
C58 C57 C62 C61 -3.6(10) . . . . ?
C58 C59 C60 C61 -3.3(13) . . . . ?
C75 C74 C73 O18 -2.6(10) . . . . ?
C75 C74 C73 C72 174.8(5) . . . . ?
C75 C76 C81 C80 178.5(6) . . . . ?
C49 C50 C51 C52 178.8(7) . . . . ?
C49 C50 C55 C54 -178.6(7) . . . . ?
C72 C71 C70 C69 -0.1(12) . . . . ?
C74 C75 C76 C77 -36.4(9) . . . . ?
C74 C75 C76 C81 143.7(6) . . . . ?
C73 C72 C71 C70 -177.8(6) . . . . ?
C73 C72 C67 C68 177.5(6) . . . . ?
C57 C58 C59 C60 1.0(11) . . . . ?
C57 C62 C61 C60 1.2(12) . . . . ?
C77 C76 C81 C80 -1.3(10) . . . . ?
C80 C79 C78 C77 -1.0(11) . . . . ?
C109 C110 C111 C106 2.0(10) . . . . ?
C48 C47 C46 C45 40.5(9) . . . . ?
C48 C47 C46 C41 -138.8(6) . . . . ?
C48 C49 C50 C51 158.6(6) . . . . ?
C48 C49 C50 C55 -24.1(10) . . . . ?
C62 C61 C60 C59 2.2(14) . . . . ?
C71 C72 C73 O18 -173.3(6) . . . . ?
C71 C72 C73 C74 9.1(9) . . . . ?
C71 C72 C67 C68 -2.1(10) . . . . ?
C71 C70 C69 C68 -1.2(12) . . . . ?
C26 C31 C32 O5 23.2(11) . . . . ?
C26 C31 C32 C33 -156.1(8) . . . . ?
C26 C31 C30 C29 1.6(14) . . . . ?
C26 C27 C28 C29 5(2) . . . . ?
C97 C102 C103 O21 13.6(8) . . . . ?
C97 C102 C103 C104 -166.9(6) . . . . ?
C97 C98 C99 C100 -0.9(12) . . . . ?
C96 C91 C92 C93 0.1(10) . . . . ?
C96 C95 C94 C93 0.5(13) . . . . ?
C104 C105 C106 C107 42.6(9) . . . . ?
C104 C105 C106 C111 -139.3(6) . . . . ?
C76 C75 C74 C73 -177.5(6) . . . . ?
C76 C77 C78 C79 -2.0(11) . . . . ?
C98 C99 C100 C101 0.5(12) . . . . ?
C45 C46 C41 C42 -1.3(9) . . . . ?
C32 C31 C26 C27 -176.2(10) . . . . ?
C32 C31 C30 C29 179.6(9) . . . . ?
C32 C33 C34 O6 -3.3(12) . . . . ?
C32 C33 C34 C35 179.2(7) . . . . ?
C67 C68 C69 C70 0.9(13) . . . . ?
C67 C72 C73 O18 7.1(8) . . . . ?
C67 C72 C73 C74 -170.4(6) . . . . ?
C67 C72 C71 C70 1.7(10) . . . . ?
C3 C2 C1 O2 178.9(5) . . . . ?
C3 C2 C1 C6 0.3(8) . . . . ?
C79 C80 C81 C76 -1.7(11) . . . . ?
C108 C109 C110 C111 -1.0(11) . . . . ?
C108 C107 C106 C105 175.5(6) . . . . ?
C108 C107 C106 C111 -2.6(10) . . . . ?
C21 C22 C23 C24 1.6(16) . . . . ?
C33 C34 C35 C36 27.6(12) . . . . ?
C33 C34 C35 C40 -158.2(9) . . . . ?
C103 C102 C97 C98 -175.9(6) . . . . ?
C103 C104 C105 O22 4.5(10) . . . . ?
C103 C104 C105 C106 -177.0(6) . . . . ?
C59 C58 C57 O14 -175.1(6) . . . . ?
C59 C58 C57 C62 2.5(9) . . . . ?
C89 C90 C91 C92 -33.4(9) . . . . ?
C89 C90 C91 C96 145.5(7) . . . . ?
C89 C88 C87 C86 -8.2(12) . . . . ?
C89 C88 C87 C82 171.7(9) . . . . ?
C88 C87 C86 C85 -176.8(9) . . . . ?
C88 C87 C82 C83 -178.7(11) . . . . ?
C110 C109 C108 C107 -1.7(11) . . . . ?
C110 C111 C106 C107 -0.2(10) . . . . ?
C110 C111 C106 C105 -178.4(6) . . . . ?
C105 C104 C103 O21 4.3(10) . . . . ?
C105 C104 C103 C102 -175.2(6) . . . . ?
C16 C17 C18 C19 178.7(6) . . . . ?
C16 C15 C14 C13 -1.9(16) . . . . ?
C16 C11 C12 C13 1.4(14) . . . . ?
C46 C47 C48 C49 175.5(6) . . . . ?
C46 C45 C44 C43 0.3(10) . . . . ?
C15 C16 C11 C12 -2.2(12) . . . . ?
C34 C35 C36 C37 177.6(9) . . . . ?
C34 C35 C40 C39 -176.4(10) . . . . ?
C50 C49 C48 C47 -179.3(6) . . . . ?
C50 C51 C52 C53 -0.1(13) . . . . ?
C50 C55 C54 C53 0.0(12) . . . . ?
C44 C43 C42 C41 -1.8(10) . . . . ?
C44 C45 C46 C47 -179.2(6) . . . . ?
C44 C45 C46 C41 0.1(9) . . . . ?
C78 C77 C76 C75 -176.6(6) . . . . ?
C78 C77 C76 C81 3.2(10) . . . . ?
C106 C107 C108 C109 3.5(10) . . . . ?
C11 C16 C15 C14 2.5(13) . . . . ?
C11 C12 C13 C14 -0.8(17) . . . . ?
C20 C19 C18 C17 173.8(6) . . . . ?
C20 C21 C22 C23 -1.2(13) . . . . ?
C20 C25 C24 C23 -3.2(14) . . . . ?
C30 C31 C26 C27 2.0(15) . . . . ?
C30 C31 C32 O5 -154.9(7) . . . . ?
C30 C31 C32 C33 25.8(11) . . . . ?
C30 C29 C28 C27 -2(2) . . . . ?
C87 C86 C85 C84 -4.5(18) . . . . ?
C87 C82 C83 C84 -4(2) . . . . ?
C81 C80 C79 C78 2.9(11) . . . . ?
C69 C68 C67 C72 0.8(12) . . . . ?
C35 C36 C37 C38 -4.6(17) . . . . ?
C35 C40 C39 C38 2(2) . . . . ?
C51 C50 C55 C54 -1.3(11) . . . . ?
C12 C13 C14 C15 1.1(17) . . . . ?
C100 C101 C102 C97 1.2(11) . . . . ?
C100 C101 C102 C103 175.2(6) . . . . ?
C55 C50 C51 C52 1.4(11) . . . . ?
C55 C54 C53 C52 1.2(14) . . . . ?
C54 C53 C52 C51 -1.2(14) . . . . ?
C22 C21 C20 C19 177.9(7) . . . . ?
C22 C21 C20 C25 -1.3(11) . . . . ?
C22 C23 C24 C25 0.6(16) . . . . ?
C86 C87 C82 C83 1.3(18) . . . . ?
C86 C85 C84 C83 1(2) . . . . ?
C36 C35 C40 C39 -2.0(17) . . . . ?
C36 C37 C38 C39 5(2) . . . . ?
C82 C87 C86 C85 3.2(16) . . . . ?
C82 C83 C84 C85 3(2) . . . . ?
C24 C25 C20 C19 -175.7(7) . . . . ?
C24 C25 C20 C21 3.5(12) . . . . ?
C40 C35 C36 C37 3.2(15) . . . . ?
C37 C38 C39 C40 -4(2) . . . . ?

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2076189'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C57 H49 Dy2 N3 O12), 2[CH4O]'
_chemical_formula_sum            'C116 H106 Dy4 N6 O26'
_chemical_formula_weight         2650.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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                   14.0115(7)
_cell_length_b                   17.0605(7)
_cell_length_c                   23.9794(10)
_cell_angle_alpha                89.0348(17)
_cell_angle_beta                 89.3377(19)
_cell_angle_gamma                68.0886(18)
_cell_volume                     5317.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.524
_exptl_absorpt_coefficient_mu    2.854
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0849 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.7855.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            88457
_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         26.022
_diffrn_reflns_theta_min         2.145
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15870
_reflns_number_total             20932
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1353
_refine_ls_number_reflns         20932
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.051
_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)+(0.0428P)²+18.9854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1015
_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
2. Restrained distances
 O12-H12
 0.87 with sigma of 0.01
 O11-H11
 0.87 with sigma of 0.01
 O24-H24
 0.87 with sigma of 0.01
 O23-H23A
 0.87 with sigma of 0.01
 H22_$1-H11G_$2
 2.2 with sigma of 0.02
 C57-H12
 1.923272 with sigma of 0.02
 Dy1-H12
 3.042226 with sigma of 0.02
 C56-H11
 1.920063 with sigma of 0.02
 Dy8-H11
 2.939982 with sigma of 0.02
 C114-H24
 1.913154 with sigma of 0.02
 Dy3-H24
 3.002584 with sigma of 0.02
 C113-H23A
 1.900674 with sigma of 0.02
 Dy6-H23A
 2.925666 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C87) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C16)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C71(H71), C52(H52), C49(H49), C77(H77), C8(H8), C109(H109), C65(H65),
 C98(H98), C76(H76), C38(H38), C72(H72), C62(H62), C58(H58), C102(H102),
 C90(H90), C105(H105), C33(H33), C35(H35), C5(H5), C92(H92), C68(H68), C47(H47),
  C60(H60), C106(H106), C91(H91), C32(H32), C101(H101), C89(H89), C14(H14),
 C1(H1), C59(H59), C73(H73), C31(H31), C34(H34), C23(H23), C61(H61), C95(H95),
 C48(H48), C83(H83), C20(H20), C75(H75), C107(H107), C15(H15), C100(H100),
 C80(H80), C99(H99), C69(H69), C88(H88), C2(H2), C13(H13), C41(H41), C43(H43),
 C70(H70), C45(H45), C42(H42), C74(H74), C4(H4), C11(H11A), C44(H44), C3(H3),
 C16(H16), C26(H26), C27(H27), C12(H12A), C87(H87), C19(H19), C84(H84),
 C30(H30), C28(H28), C29(H29), C17(H17), C18(H18), C85(H85), C86(H86)
4.b Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C112(H11B,H11C,H11D), C113(H11E,H11F,H11G), C114(H11H,
 H11I,H11J), C57(H57A,H57B,H57C), C56(H56A,H56B,H56C)
4.c Idealised tetrahedral OH refined as rotating group:
 O10(H10), O22(H22)
;
_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
Dy1 Dy -0.00718(2) 0.10956(2) 0.48739(2) 0.01744(7) Uani 1 1 d D . . . .
Dy3 Dy 0.50448(2) 0.10417(2) 0.98062(2) 0.01809(7) Uani 1 1 d D . . . .
Dy6 Dy 0.54204(2) -0.30536(2) 0.93115(2) 0.02252(7) Uani 1 1 d D . . . .
Dy8 Dy 0.01902(2) 0.28034(2) 0.58396(2) 0.02465(7) Uani 1 1 d D . . . .
O7 O 0.0630(3) 0.1368(2) 0.57116(14) 0.0187(8) Uani 1 1 d . . . . .
O8 O 0.0871(3) -0.0163(2) 0.53139(14) 0.0176(8) Uani 1 1 d . . . . .
O19 O 0.4847(3) -0.1601(2) 0.93057(14) 0.0193(8) Uani 1 1 d . . . . .
O21 O 0.4397(3) 0.2493(2) 0.97992(15) 0.0217(8) Uani 1 1 d . . . . .
O1 O 0.0281(3) 0.0756(3) 0.39401(16) 0.0292(9) Uani 1 1 d . . . . .
O2 O 0.1469(3) 0.1263(2) 0.46196(16) 0.0255(9) Uani 1 1 d . . . . .
O14 O 0.6003(3) 0.0465(3) 0.90101(16) 0.0285(9) Uani 1 1 d . . . . .
O20 O 0.4426(3) 0.0031(2) 0.95321(14) 0.0190(8) Uani 1 1 d . . . . .
O5 O 0.0296(3) 0.4113(2) 0.60467(17) 0.0315(10) Uani 1 1 d . . . . .
N1 N 0.1700(4) -0.1963(3) 0.55865(18) 0.0204(10) Uani 1 1 d . . . . .
O15 O 0.7085(3) -0.3076(2) 0.92894(16) 0.0285(9) Uani 1 1 d . . . . .
O6 O 0.1852(3) 0.2531(3) 0.61705(18) 0.0319(10) Uani 1 1 d . . . . .
O9 O 0.0598(3) -0.2520(2) 0.49794(15) 0.0209(8) Uani 1 1 d . . . . .
O12 O -0.1429(3) 0.1368(3) 0.56024(16) 0.0282(9) Uani 1 1 d D . . . .
H12 H -0.146(2) 0.174(3) 0.5860(14) 0.042 Uiso 1 1 d DR . . . .
O13 O 0.6629(3) 0.1195(2) 0.98463(16) 0.0269(9) Uani 1 1 d . . . . .
O11 O 0.1281(3) 0.2759(3) 0.50546(18) 0.0320(10) Uani 1 1 d D . . . .
H11 H 0.144(3) 0.232(2) 0.4835(16) 0.048 Uiso 1 1 d DR . . . .
O3 O -0.1455(3) 0.2893(3) 0.61225(18) 0.0353(10) Uani 1 1 d . . . . .
N5 N 0.3472(4) 0.2596(3) 0.8987(2) 0.0281(12) Uani 1 1 d . . . . .
O10 O 0.1309(4) -0.4881(2) 0.4571(2) 0.0380(11) Uani 1 1 d . . . . .
H10 H 0.089968 -0.489628 0.432135 0.057 Uiso 1 1 calc GR . . . .
O16 O 0.5908(3) -0.3058(3) 0.83867(17) 0.0349(10) Uani 1 1 d . . . . .
O17 O 0.5811(3) -0.4464(2) 0.90850(17) 0.0312(10) Uani 1 1 d . . . . .
O4 O 0.0129(3) 0.2779(3) 0.67976(17) 0.0356(10) Uani 1 1 d . . . . .
O24 O 0.3344(3) 0.1445(3) 1.02599(17) 0.0285(9) Uani 1 1 d D . . . .
H24 H 0.3185(17) 0.186(2) 1.0498(17) 0.043 Uiso 1 1 d DR . . . .
N4 N 0.3840(4) 0.1703(3) 0.90429(19) 0.0252(11) Uani 1 1 d . . . . .
O18 O 0.4106(3) -0.3113(3) 0.87483(17) 0.0292(9) Uani 1 1 d . . . . .
N6 N 0.3648(4) 0.4085(3) 0.9900(2) 0.0308(12) Uani 1 1 d . . . . .
O23 O 0.3923(3) -0.2837(3) 0.98672(18) 0.0332(10) Uani 1 1 d D . . . .
H23A H 0.366(2) -0.235(2) 1.004(2) 0.050 Uiso 1 1 d DR . . . .
N3 N 0.1110(4) -0.4051(3) 0.4707(2) 0.0249(11) Uani 1 1 d . . . . .
C110 C 0.3789(5) 0.2910(3) 0.9398(2) 0.0242(12) Uani 1 1 d . . . . .
N2 N 0.2072(4) -0.2849(3) 0.55130(19) 0.0234(10) Uani 1 1 d . . . . .
C71 C 0.6716(7) -0.1274(5) 0.7750(3) 0.054(2) Uani 1 1 d . . . . .
H71 H 0.619682 -0.144662 0.760699 0.065 Uiso 1 1 calc R . . . .
O22 O 0.3276(4) 0.4953(2) 0.99714(19) 0.0436(13) Uani 1 1 d . . . . .
H22 H 0.291806 0.519393 0.969458 0.065 Uiso 1 1 calc DGR . . . .
C7 C 0.1092(5) 0.0420(4) 0.3663(2) 0.0306(14) Uani 1 1 d . . . . .
C21 C -0.3130(5) 0.3469(5) 0.6508(3) 0.0477(19) Uani 1 1 d . . . . .
C97 C 0.3235(5) -0.3223(4) 0.7943(3) 0.0340(15) Uani 1 1 d . . . . .
C53 C 0.1441(4) -0.3054(3) 0.5200(2) 0.0219(12) Uani 1 1 d . . . . .
C9 C 0.2157(5) 0.0941(4) 0.4245(3) 0.0307(14) Uani 1 1 d . . . . .
C55 C 0.2556(5) -0.4650(4) 0.5351(3) 0.0375(16) Uani 1 1 d . . . . .
H55A H 0.227222 -0.499101 0.558250 0.056 Uiso 1 1 calc GR . . . .
H55B H 0.294336 -0.441045 0.558651 0.056 Uiso 1 1 calc GR . . . .
H55C H 0.301407 -0.500642 0.506685 0.056 Uiso 1 1 calc GR . . . .
C104 C 0.4341(5) -0.1008(3) 0.8916(2) 0.0234(12) Uani 1 1 d . . . . .
C52 C 0.2300(4) -0.1724(3) 0.5881(2) 0.0220(12) Uani 1 1 d . . . . .
H52 H 0.291143 -0.215130 0.601641 0.026 Uiso 1 1 calc R . . . .
C79 C 0.7811(5) -0.3280(4) 0.8929(3) 0.0305(14) Uani 1 1 d . . . . .
C112 C 0.2805(6) 0.4425(4) 0.8985(3) 0.0439(18) Uani 1 1 d . . . . .
H11B H 0.208911 0.470402 0.910816 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.282674 0.409885 0.864918 0.066 Uiso 1 1 calc GR . . . .
H11D H 0.309957 0.485211 0.890122 0.066 Uiso 1 1 calc GR . . . .
C49 C 0.2720(5) -0.0779(4) 0.6477(2) 0.0287(13) Uani 1 1 d . . . . .
H49 H 0.320442 -0.126891 0.664918 0.034 Uiso 1 1 calc R . . . .
C51 C 0.1427(4) -0.0134(3) 0.5759(2) 0.0184(11) Uani 1 1 d . . . . .
C22 C -0.2005(5) 0.3254(4) 0.6546(3) 0.0372(16) Uani 1 1 d . . . . .
C77 C 0.9562(6) -0.3198(5) 0.8807(3) 0.0465(18) Uani 1 1 d . . . . .
H77 H 0.937135 -0.296788 0.844265 0.056 Uiso 1 1 calc R . . . .
C37 C 0.0853(5) 0.4322(4) 0.6389(3) 0.0297(14) Uani 1 1 d . . . . .
C66 C 0.6939(5) 0.0165(4) 0.8873(2) 0.0295(14) Uani 1 1 d . . . . .
C50 C 0.2127(4) -0.0865(3) 0.6025(2) 0.0215(12) Uani 1 1 d . . . . .
C46 C 0.1317(4) 0.0671(3) 0.5967(2) 0.0218(12) Uani 1 1 d . . . . .
C8 C 0.2019(5) 0.0511(4) 0.3784(3) 0.0381(16) Uani 1 1 d . . . . .
H8 H 0.258495 0.026650 0.353795 0.046 Uiso 1 1 calc R . . . .
C113 C 0.3121(6) -0.3147(5) 0.9808(3) 0.0454(18) Uani 1 1 d D . . . .
H11E H 0.260698 -0.278185 0.954652 0.068 Uiso 1 1 calc GR . . . .
H11F H 0.279511 -0.314904 1.017134 0.068 Uiso 1 1 calc GR . . . .
H11G H 0.340527 -0.372318 0.966408 0.068 Uiso 1 1 calc DGR . . . .
C103 C 0.4157(5) -0.0151(3) 0.9030(2) 0.0229(12) Uani 1 1 d . . . . .
C109 C 0.3465(5) 0.1363(4) 0.8671(2) 0.0323(15) Uani 1 1 d . . . . .
H109 H 0.301918 0.173337 0.840330 0.039 Uiso 1 1 calc R . . . .
C39 C 0.2212(5) 0.2892(4) 0.6518(3) 0.0310(14) Uani 1 1 d . . . . .
C65 C 0.7709(5) 0.0343(4) 0.9154(3) 0.0291(14) Uani 1 1 d . . . . .
H65 H 0.839324 0.011517 0.901360 0.035 Uiso 1 1 calc R . . . .
C54 C 0.1705(4) -0.3957(4) 0.5077(3) 0.0264(13) Uani 1 1 d . . . . .
C111 C 0.3410(5) 0.3847(3) 0.9436(2) 0.0275(13) Uani 1 1 d . . . . .
C98 C 0.3239(6) -0.3593(5) 0.7426(3) 0.0460(18) Uani 1 1 d . . . . .
H98 H 0.374414 -0.413366 0.734804 0.055 Uiso 1 1 calc R . . . .
C78 C 0.8860(5) -0.3397(4) 0.9130(3) 0.0316(14) Uani 1 1 d . . . . .
C63 C 0.8373(5) 0.0970(4) 0.9917(3) 0.0302(14) Uani 1 1 d . . . . .
C76 C 1.0534(6) -0.3325(5) 0.9000(4) 0.052(2) Uani 1 1 d . . . . .
H76 H 1.100556 -0.317843 0.877405 0.062 Uiso 1 1 calc R . . . .
C38 C 0.1753(5) 0.3766(4) 0.6633(3) 0.0370(16) Uani 1 1 d . . . . .
H38 H 0.208369 0.398932 0.689644 0.044 Uiso 1 1 calc R . . . .
C96 C 0.4042(5) -0.3603(4) 0.8375(2) 0.0287(13) Uani 1 1 d . . . . .
C72 C 0.6492(6) -0.0704(4) 0.8181(3) 0.0410(17) Uani 1 1 d . . . . .
H72 H 0.581843 -0.049601 0.833675 0.049 Uiso 1 1 calc R . . . .
C64 C 0.7517(4) 0.0834(3) 0.9626(2) 0.0239(12) Uani 1 1 d . . . . .
C62 C 0.9190(5) 0.1062(4) 0.9641(3) 0.0436(17) Uani 1 1 d . . . . .
H62 H 0.923374 0.101246 0.924627 0.052 Uiso 1 1 calc R . . . .
C58 C 0.8332(5) 0.1022(5) 1.0496(3) 0.0438(18) Uani 1 1 d . . . . .
H58 H 0.777347 0.095828 1.069435 0.053 Uiso 1 1 calc R . . . .
C108 C 0.3657(5) 0.0469(4) 0.8623(2) 0.0336(15) Uani 1 1 d . . . . .
C40 C 0.3189(5) 0.2368(4) 0.6802(3) 0.0399(16) Uani 1 1 d . . . . .
C102 C 0.2483(5) -0.2437(5) 0.8038(3) 0.0428(17) Uani 1 1 d . . . . .
H102 H 0.246785 -0.217133 0.838527 0.051 Uiso 1 1 calc R . . . .
C90 C 0.7301(7) -0.7497(4) 0.8646(3) 0.050(2) Uani 1 1 d . . . . .
H90 H 0.770715 -0.808425 0.863732 0.060 Uiso 1 1 calc R . . . .
C105 C 0.4011(6) -0.1218(4) 0.8422(3) 0.0425(19) Uani 1 1 d . . . . .
H105 H 0.414697 -0.179399 0.834527 0.051 Uiso 1 1 calc R . . . .
C33 C -0.0136(6) 0.6951(5) 0.6739(3) 0.0450(18) Uani 1 1 d . . . . .
H33 H -0.035654 0.753688 0.681530 0.054 Uiso 1 1 calc R . . . .
C67 C 0.7230(5) -0.0431(4) 0.8391(2) 0.0310(14) Uani 1 1 d . . . . .
C35 C 0.0565(6) 0.5515(4) 0.7063(3) 0.0400(16) Uani 1 1 d . . . . .
H35 H 0.082856 0.511548 0.735829 0.048 Uiso 1 1 calc R . . . .
C5 C 0.1908(7) -0.0727(5) 0.2958(3) 0.056(2) Uani 1 1 d . . . . .
H5 H 0.257003 -0.078415 0.308688 0.067 Uiso 1 1 calc R . . . .
C25 C -0.0234(6) 0.3464(6) 0.7663(3) 0.058(2) Uani 1 1 d . . . . .
C6 C 0.1029(6) -0.0120(4) 0.3186(2) 0.0348(15) Uani 1 1 d . . . . .
C92 C 0.5651(6) -0.6355(4) 0.8597(3) 0.0389(16) Uani 1 1 d . . . . .
H92 H 0.492761 -0.616040 0.854524 0.047 Uiso 1 1 calc R . . . .
C68 C 0.8195(6) -0.0737(5) 0.8152(3) 0.0435(18) Uani 1 1 d . . . . .
H68 H 0.871023 -0.054960 0.828275 0.052 Uiso 1 1 calc R . . . .
C47 C 0.1885(5) 0.0731(4) 0.6417(2) 0.0270(13) Uani 1 1 d . . . . .
H47 H 0.179035 0.127175 0.655946 0.032 Uiso 1 1 calc R . . . .
C60 C 0.9885(6) 0.1289(5) 1.0497(4) 0.052(2) Uani 1 1 d . . . . .
H60 H 1.039182 0.141783 1.069380 0.062 Uiso 1 1 calc R . . . .
C106 C 0.3483(8) -0.0600(4) 0.8035(3) 0.065(3) Uani 1 1 d . . . . .
H106 H 0.323456 -0.075054 0.770268 0.078 Uiso 1 1 calc R . . . .
C91 C 0.6232(6) -0.7220(4) 0.8598(3) 0.0452(19) Uani 1 1 d . . . . .
H91 H 0.590604 -0.761605 0.856530 0.054 Uiso 1 1 calc R . . . .
C32 C -0.0198(5) 0.6703(4) 0.6215(3) 0.0338(15) Uani 1 1 d . . . . .
H32 H -0.045257 0.711207 0.592444 0.041 Uiso 1 1 calc R . . . .
C101 C 0.1755(6) -0.2029(5) 0.7643(3) 0.0507(19) Uani 1 1 d . . . . .
H101 H 0.123765 -0.149403 0.772080 0.061 Uiso 1 1 calc R . . . .
C81 C 0.6739(5) -0.3281(4) 0.8119(3) 0.0347(15) Uani 1 1 d . . . . .
C24 C -0.0562(5) 0.3210(4) 0.7132(3) 0.0391(16) Uani 1 1 d . . . . .
C89 C 0.7773(6) -0.6916(5) 0.8708(3) 0.049(2) Uani 1 1 d . . . . .
H89 H 0.850039 -0.710739 0.873401 0.059 Uiso 1 1 calc R . . . .
C14 C 0.4469(7) 0.1076(6) 0.4959(4) 0.072(3) Uani 1 1 d . . . . .
H14 H 0.471159 0.106520 0.532860 0.087 Uiso 1 1 calc R . . . .
C1 C 0.0073(6) -0.0034(5) 0.2986(3) 0.0450(18) Uani 1 1 d . . . . .
H1 H -0.053197 0.037384 0.314170 0.054 Uiso 1 1 calc R . . . .
C59 C 0.9099(5) 0.1167(5) 1.0787(3) 0.052(2) Uani 1 1 d . . . . .
H59 H 0.908169 0.118212 1.118300 0.063 Uiso 1 1 calc R . . . .
C73 C 0.9148(5) -0.3722(5) 0.9655(3) 0.0489(19) Uani 1 1 d . . . . .
H73 H 0.867217 -0.385224 0.988807 0.059 Uiso 1 1 calc R . . . .
C10 C 0.3164(5) 0.1023(4) 0.4332(3) 0.0375(16) Uani 1 1 d . . . . .
C31 C 0.0114(5) 0.5838(4) 0.6097(3) 0.0324(14) Uani 1 1 d . . . . .
H31 H 0.006004 0.566188 0.572841 0.039 Uiso 1 1 calc R . . . .
C34 C 0.0239(6) 0.6374(5) 0.7165(3) 0.051(2) Uani 1 1 d . . . . .
H34 H 0.027598 0.656363 0.753108 0.061 Uiso 1 1 calc R . . . .
C36 C 0.0501(5) 0.5240(4) 0.6522(3) 0.0315(14) Uani 1 1 d . . . . .
C23 C -0.1613(6) 0.3471(5) 0.7026(3) 0.0434(18) Uani 1 1 d . . . . .
H23 H -0.208388 0.381343 0.729276 0.052 Uiso 1 1 calc R . . . .
C61 C 0.9949(5) 0.1226(5) 0.9923(4) 0.052(2) Uani 1 1 d . . . . .
H61 H 1.050439 0.129498 0.972493 0.062 Uiso 1 1 calc R . . . .
C95 C 0.4710(6) -0.4484(4) 0.8359(3) 0.0386(17) Uani 1 1 d . . . . .
H95 H 0.458662 -0.482712 0.808268 0.046 Uiso 1 1 calc R . . . .
C114 C 0.2395(5) 0.1459(4) 1.0046(3) 0.0359(15) Uani 1 1 d D . . . .
H11H H 0.210739 0.194152 0.978900 0.054 Uiso 1 1 calc GR . . . .
H11I H 0.191183 0.151084 1.035437 0.054 Uiso 1 1 calc GR . . . .
H11J H 0.251281 0.093401 0.984613 0.054 Uiso 1 1 calc GR . . . .
C48 C 0.2601(5) 0.0006(4) 0.6667(2) 0.0330(15) Uani 1 1 d . . . . .
H48 H 0.300585 0.005796 0.696928 0.040 Uiso 1 1 calc R . . . .
C83 C 0.7525(7) -0.3746(6) 0.7156(3) 0.063(2) Uani 1 1 d . . . . .
H83 H 0.819031 -0.385711 0.730291 0.075 Uiso 1 1 calc R . . . .
C20 C -0.3749(6) 0.3548(6) 0.6985(4) 0.060(2) Uani 1 1 d . . . . .
H20 H -0.344460 0.347065 0.734401 0.072 Uiso 1 1 calc R . . . .
C75 C 1.0810(6) -0.3668(5) 0.9525(4) 0.055(2) Uani 1 1 d . . . . .
H75 H 1.147956 -0.376964 0.966231 0.066 Uiso 1 1 calc R . . . .
C94 C 0.5505(5) -0.4849(4) 0.8715(2) 0.0303(14) Uani 1 1 d . . . . .
C93 C 0.6116(5) -0.5774(4) 0.8672(2) 0.0326(15) Uani 1 1 d . . . . .
C107 C 0.3321(7) 0.0229(4) 0.8133(3) 0.060(3) Uani 1 1 d . . . . .
H107 H 0.297361 0.064849 0.786233 0.073 Uiso 1 1 calc R . . . .
C15 C 0.3533(6) 0.1000(5) 0.4869(3) 0.0512(19) Uani 1 1 d . . . . .
H15 H 0.313913 0.093174 0.517841 0.061 Uiso 1 1 calc R . . . .
C57 C -0.2484(6) 0.1421(5) 0.5545(3) 0.0491(19) Uani 1 1 d D . . . .
H57A H -0.249025 0.093063 0.534075 0.074 Uiso 1 1 calc GR . . . .
H57B H -0.288348 0.194006 0.534007 0.074 Uiso 1 1 calc GR . . . .
H57C H -0.278869 0.142920 0.591588 0.074 Uiso 1 1 calc GR . . . .
C100 C 0.1776(6) -0.2395(5) 0.7140(3) 0.051(2) Uani 1 1 d . . . . .
H100 H 0.128112 -0.210966 0.686468 0.062 Uiso 1 1 calc R . . . .
C80 C 0.7682(5) -0.3410(5) 0.8364(3) 0.0426(18) Uani 1 1 d . . . . .
H80 H 0.827833 -0.359853 0.813313 0.051 Uiso 1 1 calc R . . . .
C99 C 0.2516(7) -0.3179(5) 0.7030(3) 0.055(2) Uani 1 1 d . . . . .
H99 H 0.252523 -0.343424 0.667929 0.066 Uiso 1 1 calc R . . . .
C69 C 0.8428(6) -0.1318(5) 0.7722(3) 0.052(2) Uani 1 1 d . . . . .
H69 H 0.909806 -0.152657 0.756239 0.062 Uiso 1 1 calc R . . . .
C88 C 0.7184(6) -0.6060(4) 0.8730(3) 0.0400(16) Uani 1 1 d . . . . .
H88 H 0.750616 -0.566659 0.878497 0.048 Uiso 1 1 calc R . . . .
C2 C -0.0001(7) -0.0545(6) 0.2559(3) 0.068(3) Uani 1 1 d . . . . .
H2 H -0.065866 -0.047134 0.241573 0.081 Uiso 1 1 calc R . . . .
C56 C 0.2073(6) 0.3099(4) 0.4990(3) 0.0435(17) Uani 1 1 d D . . . .
H56A H 0.227942 0.307707 0.459678 0.065 Uiso 1 1 calc GR . . . .
H56B H 0.266919 0.276585 0.521605 0.065 Uiso 1 1 calc GR . . . .
H56C H 0.181110 0.368728 0.511294 0.065 Uiso 1 1 calc GR . . . .
C13 C 0.5040(7) 0.1164(7) 0.4519(5) 0.080(3) Uani 1 1 d . . . . .
H13 H 0.568158 0.121542 0.458306 0.096 Uiso 1 1 calc R . . . .
C41 C 0.3487(6) 0.2593(5) 0.7309(3) 0.0492(19) Uani 1 1 d . . . . .
H41 H 0.306773 0.310387 0.748286 0.059 Uiso 1 1 calc R . . . .
C43 C 0.5014(7) 0.1326(6) 0.7321(4) 0.068(3) Uani 1 1 d . . . . .
H43 H 0.563483 0.097415 0.749510 0.082 Uiso 1 1 calc R . . . .
C70 C 0.7686(7) -0.1587(5) 0.7530(3) 0.053(2) Uani 1 1 d . . . . .
H70 H 0.784855 -0.199397 0.724318 0.064 Uiso 1 1 calc R . . . .
C45 C 0.3808(6) 0.1609(5) 0.6569(4) 0.051(2) Uani 1 1 d . . . . .
H45 H 0.360725 0.143625 0.623014 0.062 Uiso 1 1 calc R . . . .
C82 C 0.6668(6) -0.3424(6) 0.7505(3) 0.058(2) Uani 1 1 d . . . . .
C42 C 0.4394(7) 0.2074(6) 0.7561(4) 0.068(3) Uani 1 1 d . . . . .
H42 H 0.459152 0.223668 0.790405 0.081 Uiso 1 1 calc R . . . .
C74 C 1.0118(6) -0.3862(6) 0.9847(4) 0.066(3) Uani 1 1 d . . . . .
H74 H 1.030998 -0.409773 1.020996 0.079 Uiso 1 1 calc R . . . .
C4 C 0.1813(8) -0.1250(6) 0.2541(4) 0.072(3) Uani 1 1 d . . . . .
H4 H 0.240881 -0.167712 0.239250 0.086 Uiso 1 1 calc R . . . .
C11 C 0.3767(7) 0.1103(6) 0.3895(4) 0.065(2) Uani 1 1 d . . . . .
H11A H 0.353527 0.110404 0.352376 0.078 Uiso 1 1 calc R . . . .
C44 C 0.4715(6) 0.1098(6) 0.6823(4) 0.067(3) Uani 1 1 d . . . . .
H44 H 0.513505 0.058451 0.665276 0.081 Uiso 1 1 calc R . . . .
C3 C 0.0848(8) -0.1147(7) 0.2341(4) 0.079(3) Uani 1 1 d . . . . .
H3 H 0.078193 -0.149810 0.205217 0.094 Uiso 1 1 calc R . . . .
C16 C -0.3576(7) 0.3574(7) 0.5993(4) 0.074(3) Uani 1 1 d . U . . .
H16 H -0.316045 0.352903 0.567065 0.089 Uiso 1 1 calc R . . . .
C26 C -0.0799(8) 0.4196(7) 0.7937(4) 0.072(3) Uani 1 1 d . . . . .
H26 H -0.145035 0.453563 0.778761 0.086 Uiso 1 1 calc R . . . .
C27 C -0.0480(9) 0.4468(7) 0.8416(4) 0.086(3) Uani 1 1 d . U . . .
H27 H -0.091497 0.496265 0.860094 0.103 Uiso 1 1 calc R . . . .
C12 C 0.4701(7) 0.1181(8) 0.3982(5) 0.086(3) Uani 1 1 d . . . . .
H12A H 0.510176 0.124507 0.367512 0.103 Uiso 1 1 calc R . . . .
C87 C 0.5693(8) -0.3187(8) 0.7276(4) 0.085(3) Uani 1 1 d . U . . .
H87 H 0.510535 -0.295288 0.750963 0.101 Uiso 1 1 calc R . . . .
C19 C -0.4794(7) 0.3736(8) 0.6940(5) 0.093(4) Uani 1 1 d . . . . .
H19 H -0.520178 0.378671 0.726612 0.111 Uiso 1 1 calc R . . . .
C84 C 0.7425(9) -0.3905(8) 0.6607(4) 0.092(3) Uani 1 1 d . U . . .
H84 H 0.801963 -0.416100 0.638130 0.110 Uiso 1 1 calc R . . . .
C30 C 0.0696(9) 0.3022(8) 0.7875(5) 0.107(4) Uani 1 1 d . U . . .
H30 H 0.112678 0.251408 0.770220 0.128 Uiso 1 1 calc R . . . .
C28 C 0.0437(10) 0.4024(8) 0.8604(5) 0.099(4) Uani 1 1 d . U . . .
H28 H 0.067708 0.421397 0.892387 0.119 Uiso 1 1 calc R . . . .
C29 C 0.1045(11) 0.3313(9) 0.8364(6) 0.128(5) Uani 1 1 d . U . . .
H29 H 0.170588 0.300010 0.851302 0.153 Uiso 1 1 calc R . . . .
C17 C -0.4627(9) 0.3745(9) 0.5928(6) 0.116(4) Uani 1 1 d . U . . .
H17 H -0.492105 0.378964 0.556775 0.139 Uiso 1 1 calc R . . . .
C18 C -0.5243(9) 0.3850(9) 0.6423(5) 0.109(4) Uani 1 1 d . U . . .
H18 H -0.596517 0.399921 0.639434 0.131 Uiso 1 1 calc R . . . .
C85 C 0.6478(11) -0.3695(10) 0.6387(5) 0.127(5) Uani 1 1 d . U . . .
H85 H 0.641691 -0.382225 0.600755 0.152 Uiso 1 1 calc R . . . .
C86 C 0.5561(11) -0.3286(10) 0.6709(5) 0.121(4) Uani 1 1 d . U . . .
H86 H 0.489807 -0.309293 0.654414 0.145 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.7074(5) 2_556 ?
Dy1 Dy8 3.8771(4) . ?
Dy1 O7 2.374(3) . ?
Dy1 O8 2.304(3) . ?
Dy1 O8 2.314(3) 2_556 ?
Dy1 O1 2.323(4) . ?
Dy1 O2 2.353(4) . ?
Dy1 N1 2.470(4) 2_556 ?
Dy1 O9 2.294(3) 2_556 ?
Dy1 O12 2.485(4) . ?
Dy3 Dy3 3.7056(5) 2_657 ?
Dy3 Dy6 3.9020(4) 2_657 ?
Dy3 O19 2.377(3) 2_657 ?
Dy3 O21 2.297(3) . ?
Dy3 O14 2.331(4) . ?
Dy3 O20 2.309(4) 2_657 ?
Dy3 O20 2.308(3) . ?
Dy3 O13 2.334(4) . ?
Dy3 O24 2.465(4) . ?
Dy3 N4 2.460(5) . ?
Dy6 O19 2.302(3) . ?
Dy6 O21 2.407(3) 2_657 ?
Dy6 O15 2.318(4) . ?
Dy6 O16 2.312(4) . ?
Dy6 O17 2.333(4) . ?
Dy6 O18 2.330(4) . ?
Dy6 N6 2.569(5) 2_657 ?
Dy6 O23 2.385(4) . ?
Dy8 O7 2.316(3) . ?
Dy8 O5 2.355(4) . ?
Dy8 O6 2.343(4) . ?
Dy8 O9 2.406(4) 2_556 ?
Dy8 O11 2.395(4) . ?
Dy8 O3 2.345(4) . ?
Dy8 O4 2.298(4) . ?
Dy8 N3 2.575(5) 2_556 ?
O7 C46 1.361(6) . ?
O8 C51 1.341(6) . ?
O19 C104 1.359(6) . ?
O21 C110 1.305(7) . ?
O1 C7 1.253(7) . ?
O2 C9 1.281(7) . ?
O14 C66 1.258(7) . ?
O20 C103 1.340(6) . ?
O5 C37 1.281(7) . ?
N1 N2 1.416(6) . ?
N1 C52 1.286(7) . ?
O15 C79 1.276(7) . ?
O6 C39 1.259(7) . ?
O9 C53 1.304(7) . ?
O12 C57 1.455(8) . ?
O13 C64 1.277(7) . ?
O11 C56 1.439(8) . ?
O3 C22 1.285(8) . ?
N5 N4 1.419(6) . ?
N5 C110 1.288(7) . ?
O10 N3 1.381(6) . ?
O16 C81 1.253(7) . ?
O17 C94 1.280(7) . ?
O4 C24 1.262(8) . ?
O24 C114 1.423(7) . ?
N4 C109 1.289(7) . ?
O18 C96 1.262(7) . ?
N6 O22 1.387(6) . ?
N6 C111 1.282(7) . ?
O23 C113 1.420(7) . ?
N3 C54 1.277(7) . ?
C110 C111 1.488(7) . ?
N2 C53 1.312(7) . ?
C71 C72 1.383(9) . ?
C71 C70 1.364(11) . ?
C7 C8 1.398(9) . ?
C7 C6 1.505(8) . ?
C21 C22 1.483(10) . ?
C21 C20 1.405(10) . ?
C21 C16 1.369(11) . ?
C97 C98 1.401(9) . ?
C97 C96 1.492(9) . ?
C97 C102 1.382(9) . ?
C53 C54 1.479(7) . ?
C9 C8 1.391(9) . ?
C9 C10 1.487(9) . ?
C55 C54 1.480(8) . ?
C104 C103 1.417(7) . ?
C104 C105 1.377(8) . ?
C52 C50 1.441(7) . ?
C79 C78 1.493(9) . ?
C79 C80 1.401(9) . ?
C112 C111 1.490(8) . ?
C49 C50 1.414(8) . ?
C49 C48 1.373(8) . ?
C51 C50 1.413(8) . ?
C51 C46 1.422(7) . ?
C22 C23 1.394(9) . ?
C77 C78 1.381(9) . ?
C77 C76 1.382(10) . ?
C37 C38 1.393(9) . ?
C37 C36 1.496(8) . ?
C66 C65 1.407(9) . ?
C66 C67 1.502(8) . ?
C46 C47 1.375(8) . ?
C103 C108 1.411(8) . ?
C109 C108 1.453(8) . ?
C39 C38 1.417(9) . ?
C39 C40 1.492(9) . ?
C65 C64 1.382(8) . ?
C98 C99 1.376(10) . ?
C78 C73 1.369(10) . ?
C63 C64 1.487(8) . ?
C63 C62 1.375(9) . ?
C63 C58 1.392(9) . ?
C76 C75 1.376(11) . ?
C96 C95 1.445(9) . ?
C72 C67 1.385(9) . ?
C62 C61 1.383(10) . ?
C58 C59 1.388(10) . ?
C108 C107 1.393(8) . ?
C40 C41 1.395(10) . ?
C40 C45 1.384(10) . ?
C102 C101 1.376(10) . ?
C90 C91 1.398(11) . ?
C90 C89 1.392(11) . ?
C105 C106 1.385(9) . ?
C33 C32 1.348(9) . ?
C33 C34 1.370(11) . ?
C67 C68 1.377(9) . ?
C35 C34 1.389(10) . ?
C35 C36 1.402(9) . ?
C5 C6 1.393(10) . ?
C5 C4 1.392(11) . ?
C25 C24 1.485(9) . ?
C25 C26 1.375(12) . ?
C25 C30 1.339(13) . ?
C6 C1 1.383(10) . ?
C92 C91 1.395(9) . ?
C92 C93 1.389(9) . ?
C68 C69 1.391(9) . ?
C47 C48 1.400(8) . ?
C60 C59 1.374(11) . ?
C60 C61 1.383(11) . ?
C106 C107 1.371(9) . ?
C32 C31 1.407(8) . ?
C101 C100 1.362(10) . ?
C81 C80 1.392(9) . ?
C81 C82 1.507(9) . ?
C24 C23 1.395(10) . ?
C89 C88 1.386(9) . ?
C14 C15 1.384(11) . ?
C14 C13 1.357(13) . ?
C1 C2 1.386(9) . ?
C73 C74 1.374(10) . ?
C10 C15 1.388(10) . ?
C10 C11 1.375(10) . ?
C31 C36 1.392(9) . ?
C95 C94 1.359(9) . ?
C83 C82 1.394(10) . ?
C83 C84 1.369(12) . ?
C20 C19 1.382(12) . ?
C75 C74 1.364(12) . ?
C94 C93 1.493(8) . ?
C93 C88 1.397(10) . ?
C100 C99 1.380(11) . ?
C69 C70 1.370(11) . ?
C2 C3 1.354(12) . ?
C13 C12 1.374(14) . ?
C41 C42 1.386(11) . ?
C43 C42 1.378(13) . ?
C43 C44 1.378(13) . ?
C45 C44 1.386(11) . ?
C82 C87 1.389(12) . ?
C4 C3 1.387(13) . ?
C11 C12 1.382(12) . ?
C16 C17 1.400(14) . ?
C26 C27 1.386(12) . ?
C27 C28 1.306(15) . ?
C87 C86 1.397(14) . ?
C19 C18 1.373(15) . ?
C84 C85 1.350(16) . ?
C30 C29 1.440(14) . ?
C28 C29 1.331(15) . ?
C17 C18 1.435(15) . ?
C85 C86 1.435(16) . ?

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
Dy1 Dy1 Dy8 133.083(11) 2_556 . ?
O7 Dy1 Dy1 101.61(8) . 2_556 ?
O7 Dy1 Dy8 33.78(8) . . ?
O7 Dy1 N1 128.50(13) . 2_556 ?
O7 Dy1 O12 73.24(13) . . ?
O8 Dy1 Dy1 36.50(9) 2_556 2_556 ?
O8 Dy1 Dy1 36.70(8) . 2_556 ?
O8 Dy1 Dy8 104.10(8) . . ?
O8 Dy1 Dy8 148.40(9) 2_556 . ?
O8 Dy1 O7 70.32(12) . . ?
O8 Dy1 O7 131.10(12) 2_556 . ?
O8 Dy1 O8 73.20(14) . 2_556 ?
O8 Dy1 O1 74.75(13) 2_556 . ?
O8 Dy1 O1 101.91(13) . . ?
O8 Dy1 O2 137.08(13) 2_556 . ?
O8 Dy1 O2 89.44(13) . . ?
O8 Dy1 N1 75.02(13) 2_556 2_556 ?
O8 Dy1 N1 147.15(14) . 2_556 ?
O8 Dy1 O12 89.65(13) . . ?
O8 Dy1 O12 75.13(12) 2_556 . ?
O1 Dy1 Dy1 87.94(10) . 2_556 ?
O1 Dy1 Dy8 134.92(10) . . ?
O1 Dy1 O7 143.92(14) . . ?
O1 Dy1 O2 70.88(14) . . ?
O1 Dy1 N1 77.32(15) . 2_556 ?
O1 Dy1 O12 142.83(14) . . ?
O2 Dy1 Dy1 116.81(9) . 2_556 ?
O2 Dy1 Dy8 73.22(9) . . ?
O2 Dy1 O7 73.81(13) . . ?
O2 Dy1 N1 120.08(14) . 2_556 ?
O2 Dy1 O12 145.26(13) . . ?
N1 Dy1 Dy1 111.14(10) 2_556 2_556 ?
N1 Dy1 Dy8 98.53(10) 2_556 . ?
N1 Dy1 O12 74.26(14) 2_556 . ?
O9 Dy1 Dy1 156.74(10) 2_556 2_556 ?
O9 Dy1 Dy8 35.37(9) 2_556 . ?
O9 Dy1 O7 69.04(12) 2_556 . ?
O9 Dy1 O8 135.84(13) 2_556 2_556 ?
O9 Dy1 O8 139.28(12) 2_556 . ?
O9 Dy1 O1 112.35(14) 2_556 . ?
O9 Dy1 O2 81.93(13) 2_556 . ?
O9 Dy1 N1 65.17(13) 2_556 2_556 ?
O9 Dy1 O12 76.36(13) 2_556 . ?
O12 Dy1 Dy1 80.56(9) . 2_556 ?
O12 Dy1 Dy8 73.37(9) . . ?
Dy3 Dy3 Dy6 131.240(11) 2_657 2_657 ?
O19 Dy3 Dy3 101.73(9) 2_657 2_657 ?
O19 Dy3 Dy6 32.90(8) 2_657 2_657 ?
O19 Dy3 O24 72.23(13) 2_657 . ?
O19 Dy3 N4 128.58(13) 2_657 . ?
O21 Dy3 Dy3 153.00(10) . 2_657 ?
O21 Dy3 Dy6 34.86(9) . 2_657 ?
O21 Dy3 O19 67.70(12) . 2_657 ?
O21 Dy3 O14 113.17(14) . . ?
O21 Dy3 O20 134.39(13) . . ?
O21 Dy3 O20 136.94(12) . 2_657 ?
O21 Dy3 O13 83.60(14) . . ?
O21 Dy3 O24 75.20(14) . . ?
O21 Dy3 N4 65.34(13) . . ?
O14 Dy3 Dy3 90.45(10) . 2_657 ?
O14 Dy3 Dy6 134.97(10) . 2_657 ?
O14 Dy3 O19 142.80(14) . 2_657 ?
O14 Dy3 O13 70.69(13) . . ?
O14 Dy3 O24 144.96(14) . . ?
O14 Dy3 N4 76.84(15) . . ?
O20 Dy3 Dy3 36.62(8) 2_657 2_657 ?
O20 Dy3 Dy3 36.63(9) . 2_657 ?
O20 Dy3 Dy6 146.99(9) . 2_657 ?
O20 Dy3 Dy6 102.69(8) 2_657 2_657 ?
O20 Dy3 O19 69.90(12) 2_657 2_657 ?
O20 Dy3 O19 132.09(13) . 2_657 ?
O20 Dy3 O14 75.85(13) . . ?
O20 Dy3 O14 104.88(14) 2_657 . ?
O20 Dy3 O20 73.25(13) . 2_657 ?
O20 Dy3 O13 137.62(13) . . ?
O20 Dy3 O13 90.83(14) 2_657 . ?
O20 Dy3 O24 75.29(13) . . ?
O20 Dy3 O24 85.28(14) 2_657 . ?
O20 Dy3 N4 146.12(14) 2_657 . ?
O20 Dy3 N4 74.53(14) . . ?
O13 Dy3 Dy3 117.97(10) . 2_657 ?
O13 Dy3 Dy6 74.03(9) . 2_657 ?
O13 Dy3 O19 72.57(13) . 2_657 ?
O13 Dy3 O24 143.71(12) . . ?
O13 Dy3 N4 120.49(16) . . ?
O24 Dy3 Dy3 77.91(10) . 2_657 ?
O24 Dy3 Dy6 71.72(9) . 2_657 ?
N4 Dy3 Dy3 110.56(11) . 2_657 ?
N4 Dy3 Dy6 98.56(10) . 2_657 ?
N4 Dy3 O24 76.66(16) . . ?
O19 Dy6 Dy3 34.12(9) . 2_657 ?
O19 Dy6 O21 67.12(12) . 2_657 ?
O19 Dy6 O15 87.87(14) . . ?
O19 Dy6 O16 89.74(14) . . ?
O19 Dy6 O17 164.95(13) . . ?
O19 Dy6 O18 95.00(13) . . ?
O19 Dy6 N6 127.97(13) . 2_657 ?
O19 Dy6 O23 83.98(14) . . ?
O21 Dy6 Dy3 33.06(9) 2_657 2_657 ?
O21 Dy6 N6 61.16(13) 2_657 2_657 ?
O15 Dy6 Dy3 81.83(9) . 2_657 ?
O15 Dy6 O21 76.20(13) . 2_657 ?
O15 Dy6 O17 97.63(14) . . ?
O15 Dy6 O18 143.06(14) . . ?
O15 Dy6 N6 75.30(16) . 2_657 ?
O15 Dy6 O23 146.12(14) . . ?
O16 Dy6 Dy3 119.06(11) . 2_657 ?
O16 Dy6 O21 141.32(14) . 2_657 ?
O16 Dy6 O15 72.23(14) . . ?
O16 Dy6 O17 78.73(15) . . ?
O16 Dy6 O18 70.97(15) . . ?
O16 Dy6 N6 128.40(16) . 2_657 ?
O16 Dy6 O23 140.28(15) . . ?
O17 Dy6 Dy3 160.51(10) . 2_657 ?
O17 Dy6 O21 127.77(13) . 2_657 ?
O17 Dy6 N6 67.07(14) . 2_657 ?
O17 Dy6 O23 98.66(15) . . ?
O18 Dy6 Dy3 119.33(10) . 2_657 ?
O18 Dy6 O21 138.35(13) . 2_657 ?
O18 Dy6 O17 72.21(14) . . ?
O18 Dy6 N6 127.48(15) . 2_657 ?
O18 Dy6 O23 70.60(14) . . ?
N6 Dy6 Dy3 94.17(10) 2_657 2_657 ?
O23 Dy6 Dy3 73.08(10) . 2_657 ?
O23 Dy6 O21 70.32(14) . 2_657 ?
O23 Dy6 N6 84.06(17) . 2_657 ?
O7 Dy8 Dy1 34.74(8) . . ?
O7 Dy8 O5 161.82(14) . . ?
O7 Dy8 O6 89.35(13) . . ?
O7 Dy8 O9 68.13(12) . 2_556 ?
O7 Dy8 O11 86.37(13) . . ?
O7 Dy8 O3 88.72(14) . . ?
O7 Dy8 N3 128.82(13) . 2_556 ?
O5 Dy8 Dy1 155.36(10) . . ?
O5 Dy8 O9 125.04(13) . 2_556 ?
O5 Dy8 O11 86.70(14) . . ?
O5 Dy8 N3 66.79(14) . 2_556 ?
O6 Dy8 Dy1 115.38(10) . . ?
O6 Dy8 O5 72.51(14) . . ?
O6 Dy8 O9 137.97(14) . 2_556 ?
O6 Dy8 O11 71.88(15) . . ?
O6 Dy8 O3 142.73(15) . . ?
O6 Dy8 N3 133.02(15) . 2_556 ?
O9 Dy8 Dy1 33.49(8) 2_556 . ?
O9 Dy8 N3 60.99(13) 2_556 2_556 ?
O11 Dy8 Dy1 74.82(10) . . ?
O11 Dy8 O9 71.70(14) . 2_556 ?
O11 Dy8 N3 83.14(15) . 2_556 ?
O3 Dy8 Dy1 81.57(10) . . ?
O3 Dy8 O5 106.41(15) . . ?
O3 Dy8 O9 74.34(14) . 2_556 ?
O3 Dy8 O11 145.01(15) . . ?
O3 Dy8 N3 73.23(16) . 2_556 ?
O4 Dy8 Dy1 125.58(11) . . ?
O4 Dy8 O7 97.16(14) . . ?
O4 Dy8 O5 78.82(15) . . ?
O4 Dy8 O6 72.01(15) . . ?
O4 Dy8 O9 142.85(14) . 2_556 ?
O4 Dy8 O11 143.66(15) . . ?
O4 Dy8 O3 71.32(15) . . ?
O4 Dy8 N3 119.85(15) . 2_556 ?
N3 Dy8 Dy1 94.46(10) 2_556 . ?
Dy8 O7 Dy1 111.49(14) . . ?
C46 O7 Dy1 114.7(3) . . ?
C46 O7 Dy8 132.9(3) . . ?
Dy1 O8 Dy1 106.80(14) . 2_556 ?
C51 O8 Dy1 129.2(3) . 2_556 ?
C51 O8 Dy1 117.8(3) . . ?
Dy6 O19 Dy3 112.97(14) . 2_657 ?
C104 O19 Dy3 114.2(3) . 2_657 ?
C104 O19 Dy6 132.2(3) . . ?
Dy3 O21 Dy6 112.09(15) . 2_657 ?
C110 O21 Dy3 119.9(3) . . ?
C110 O21 Dy6 125.9(3) . 2_657 ?
C7 O1 Dy1 134.1(4) . . ?
C9 O2 Dy1 134.3(4) . . ?
C66 O14 Dy3 136.9(4) . . ?
Dy3 O20 Dy3 106.75(13) . 2_657 ?
C103 O20 Dy3 131.5(3) . . ?
C103 O20 Dy3 117.7(3) . 2_657 ?
C37 O5 Dy8 132.3(4) . . ?
N2 N1 Dy1 117.9(3) . 2_556 ?
C52 N1 Dy1 129.0(4) . 2_556 ?
C52 N1 N2 113.1(4) . . ?
C79 O15 Dy6 135.0(4) . . ?
C39 O6 Dy8 133.4(4) . . ?
Dy1 O9 Dy8 111.15(15) 2_556 2_556 ?
C53 O9 Dy1 121.4(3) . 2_556 ?
C53 O9 Dy8 123.9(3) . 2_556 ?
C57 O12 Dy1 128.8(4) . . ?
C64 O13 Dy3 136.0(3) . . ?
C56 O11 Dy8 129.7(4) . . ?
C22 O3 Dy8 130.6(4) . . ?
C110 N5 N4 109.9(4) . . ?
C81 O16 Dy6 136.4(4) . . ?
C94 O17 Dy6 135.1(4) . . ?
C24 O4 Dy8 130.6(4) . . ?
C114 O24 Dy3 130.0(4) . . ?
N5 N4 Dy3 117.7(3) . . ?
C109 N4 Dy3 130.0(4) . . ?
C109 N4 N5 112.3(5) . . ?
C96 O18 Dy6 135.0(4) . . ?
O22 N6 Dy6 121.6(3) . 2_657 ?
C111 N6 Dy6 123.3(4) . 2_657 ?
C111 N6 O22 114.8(5) . . ?
C113 O23 Dy6 130.7(4) . . ?
O10 N3 Dy8 122.1(3) . 2_556 ?
C54 N3 Dy8 123.0(4) . 2_556 ?
C54 N3 O10 114.5(5) . . ?
O21 C110 C111 115.4(5) . . ?
N5 C110 O21 126.9(5) . . ?
N5 C110 C111 117.7(5) . . ?
C53 N2 N1 110.4(4) . . ?
C70 C71 C72 119.7(7) . . ?
O1 C7 C8 123.7(6) . . ?
O1 C7 C6 115.9(6) . . ?
C8 C7 C6 120.5(6) . . ?
C20 C21 C22 121.9(7) . . ?
C16 C21 C22 119.1(7) . . ?
C16 C21 C20 118.9(7) . . ?
C98 C97 C96 123.4(6) . . ?
C102 C97 C98 117.7(6) . . ?
C102 C97 C96 118.8(6) . . ?
O9 C53 N2 125.2(5) . . ?
O9 C53 C54 116.7(5) . . ?
N2 C53 C54 118.1(5) . . ?
O2 C9 C8 123.9(6) . . ?
O2 C9 C10 116.2(6) . . ?
C8 C9 C10 119.8(6) . . ?
O19 C104 C103 118.0(5) . . ?
O19 C104 C105 122.0(5) . . ?
C105 C104 C103 120.0(5) . . ?
N1 C52 C50 125.8(5) . . ?
O15 C79 C78 117.3(5) . . ?
O15 C79 C80 124.0(6) . . ?
C80 C79 C78 118.7(6) . . ?
C48 C49 C50 120.6(5) . . ?
O8 C51 C50 123.1(5) . . ?
O8 C51 C46 118.3(5) . . ?
C50 C51 C46 118.6(5) . . ?
O3 C22 C21 117.1(6) . . ?
O3 C22 C23 124.2(6) . . ?
C23 C22 C21 118.7(6) . . ?
C78 C77 C76 121.5(8) . . ?
O5 C37 C38 125.2(6) . . ?
O5 C37 C36 116.3(5) . . ?
C38 C37 C36 118.5(5) . . ?
O14 C66 C65 123.6(5) . . ?
O14 C66 C67 116.9(6) . . ?
C65 C66 C67 119.5(6) . . ?
C49 C50 C52 114.8(5) . . ?
C51 C50 C52 125.6(5) . . ?
C51 C50 C49 119.6(5) . . ?
O7 C46 C51 117.9(5) . . ?
O7 C46 C47 121.8(5) . . ?
C47 C46 C51 120.3(5) . . ?
C9 C8 C7 123.6(6) . . ?
O20 C103 C104 117.9(5) . . ?
O20 C103 C108 123.3(5) . . ?
C108 C103 C104 118.6(5) . . ?
N4 C109 C108 126.3(5) . . ?
O6 C39 C38 123.2(6) . . ?
O6 C39 C40 117.5(6) . . ?
C38 C39 C40 119.3(5) . . ?
C64 C65 C66 123.0(5) . . ?
N3 C54 C53 111.1(5) . . ?
N3 C54 C55 125.4(5) . . ?
C53 C54 C55 123.5(5) . . ?
N6 C111 C110 112.1(5) . . ?
N6 C111 C112 125.0(5) . . ?
C110 C111 C112 122.9(5) . . ?
C99 C98 C97 120.5(7) . . ?
C77 C78 C79 122.7(6) . . ?
C73 C78 C79 119.0(6) . . ?
C73 C78 C77 118.3(6) . . ?
C62 C63 C64 123.0(6) . . ?
C62 C63 C58 118.6(6) . . ?
C58 C63 C64 118.3(6) . . ?
C75 C76 C77 119.0(8) . . ?
C37 C38 C39 124.6(6) . . ?
O18 C96 C97 116.3(6) . . ?
O18 C96 C95 122.5(5) . . ?
C95 C96 C97 121.2(5) . . ?
C71 C72 C67 121.4(7) . . ?
O13 C64 C65 124.5(5) . . ?
O13 C64 C63 115.1(5) . . ?
C65 C64 C63 120.4(5) . . ?
C63 C62 C61 121.5(7) . . ?
C59 C58 C63 120.6(7) . . ?
C103 C108 C109 124.6(5) . . ?
C107 C108 C103 119.4(5) . . ?
C107 C108 C109 116.0(5) . . ?
C41 C40 C39 122.7(7) . . ?
C45 C40 C39 119.1(6) . . ?
C45 C40 C41 118.2(7) . . ?
C101 C102 C97 121.6(7) . . ?
C89 C90 C91 120.3(7) . . ?
C104 C105 C106 120.9(6) . . ?
C32 C33 C34 121.3(7) . . ?
C72 C67 C66 118.3(6) . . ?
C68 C67 C66 123.9(6) . . ?
C68 C67 C72 117.8(6) . . ?
C34 C35 C36 119.5(7) . . ?
C4 C5 C6 119.7(8) . . ?
C26 C25 C24 123.3(8) . . ?
C30 C25 C24 120.5(8) . . ?
C30 C25 C26 115.9(8) . . ?
C5 C6 C7 121.4(7) . . ?
C1 C6 C7 119.0(6) . . ?
C1 C6 C5 119.5(6) . . ?
C93 C92 C91 120.8(7) . . ?
C67 C68 C69 121.0(7) . . ?
C46 C47 C48 120.8(5) . . ?
C59 C60 C61 120.9(7) . . ?
C107 C106 C105 119.8(6) . . ?
C92 C91 C90 119.0(7) . . ?
C33 C32 C31 120.0(6) . . ?
C100 C101 C102 119.9(8) . . ?
O16 C81 C80 123.3(6) . . ?
O16 C81 C82 115.8(6) . . ?
C80 C81 C82 120.8(6) . . ?
O4 C24 C25 117.9(6) . . ?
O4 C24 C23 123.6(6) . . ?
C23 C24 C25 118.5(6) . . ?
C88 C89 C90 120.2(7) . . ?
C13 C14 C15 119.9(9) . . ?
C6 C1 C2 119.8(7) . . ?
C60 C59 C58 119.4(7) . . ?
C78 C73 C74 120.5(8) . . ?
C15 C10 C9 119.8(6) . . ?
C11 C10 C9 122.1(7) . . ?
C11 C10 C15 118.1(7) . . ?
C36 C31 C32 119.7(6) . . ?
C33 C34 C35 120.4(7) . . ?
C35 C36 C37 121.6(6) . . ?
C31 C36 C37 119.2(5) . . ?
C31 C36 C35 119.2(6) . . ?
C22 C23 C24 123.1(6) . . ?
C62 C61 C60 118.9(7) . . ?
C94 C95 C96 123.8(5) . . ?
C49 C48 C47 120.1(5) . . ?
C84 C83 C82 121.3(9) . . ?
C19 C20 C21 120.9(8) . . ?
C74 C75 C76 119.7(7) . . ?
O17 C94 C95 125.7(6) . . ?
O17 C94 C93 115.4(5) . . ?
C95 C94 C93 118.9(5) . . ?
C92 C93 C94 121.9(6) . . ?
C92 C93 C88 119.6(6) . . ?
C88 C93 C94 118.5(6) . . ?
C106 C107 C108 121.3(6) . . ?
C14 C15 C10 120.6(8) . . ?
C101 C100 C99 120.2(7) . . ?
C81 C80 C79 124.3(6) . . ?
C98 C99 C100 120.1(7) . . ?
C70 C69 C68 119.7(7) . . ?
C89 C88 C93 120.1(7) . . ?
C3 C2 C1 121.2(9) . . ?
C14 C13 C12 120.8(9) . . ?
C42 C41 C40 120.2(8) . . ?
C44 C43 C42 118.7(8) . . ?
C71 C70 C69 120.3(7) . . ?
C40 C45 C44 121.0(8) . . ?
C83 C82 C81 123.4(7) . . ?
C87 C82 C81 117.7(7) . . ?
C87 C82 C83 118.9(7) . . ?
C43 C42 C41 121.1(8) . . ?
C75 C74 C73 120.9(8) . . ?
C3 C4 C5 120.0(8) . . ?
C10 C11 C12 121.6(9) . . ?
C43 C44 C45 120.7(9) . . ?
C2 C3 C4 119.8(8) . . ?
C21 C16 C17 122.1(10) . . ?
C25 C26 C27 124.2(11) . . ?
C28 C27 C26 117.8(11) . . ?
C13 C12 C11 119.0(9) . . ?
C82 C87 C86 121.2(10) . . ?
C18 C19 C20 120.1(10) . . ?
C85 C84 C83 119.7(10) . . ?
C25 C30 C29 120.2(10) . . ?
C27 C28 C29 122.2(11) . . ?
C28 C29 C30 119.5(12) . . ?
C16 C17 C18 117.6(11) . . ?
C19 C18 C17 120.3(11) . . ?
C84 C85 C86 121.9(11) . . ?
C87 C86 C85 116.6(12) . . ?

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
Dy1 O7 C46 C51 -8.8(6) . . . . ?
Dy1 O7 C46 C47 171.9(4) . . . . ?
Dy1 O8 C51 C50 39.2(7) 2_556 . . . ?
Dy1 O8 C51 C50 -172.5(4) . . . . ?
Dy1 O8 C51 C46 -141.8(4) 2_556 . . . ?
Dy1 O8 C51 C46 6.5(6) . . . . ?
Dy1 O1 C7 C8 -32.4(9) . . . . ?
Dy1 O1 C7 C6 146.4(4) . . . . ?
Dy1 O2 C9 C8 15.9(10) . . . . ?
Dy1 O2 C9 C10 -162.2(4) . . . . ?
Dy1 N1 N2 C53 -0.4(6) 2_556 . . . ?
Dy1 N1 C52 C50 2.0(8) 2_556 . . . ?
Dy1 O9 C53 N2 -0.8(7) 2_556 . . . ?
Dy1 O9 C53 C54 -180.0(4) 2_556 . . . ?
Dy3 O19 C104 C103 14.4(6) 2_657 . . . ?
Dy3 O19 C104 C105 -165.7(5) 2_657 . . . ?
Dy3 O21 C110 N5 1.4(8) . . . . ?
Dy3 O21 C110 C111 179.7(4) . . . . ?
Dy3 O14 C66 C65 -21.5(9) . . . . ?
Dy3 O14 C66 C67 156.9(4) . . . . ?
Dy3 O20 C103 C104 -8.0(7) 2_657 . . . ?
Dy3 O20 C103 C104 146.0(4) . . . . ?
Dy3 O20 C103 C108 -37.2(8) . . . . ?
Dy3 O20 C103 C108 168.8(5) 2_657 . . . ?
Dy3 O13 C64 C65 18.7(9) . . . . ?
Dy3 O13 C64 C63 -160.9(4) . . . . ?
Dy3 N4 C109 C108 1.6(10) . . . . ?
Dy6 O19 C104 C103 -175.8(4) . . . . ?
Dy6 O19 C104 C105 4.1(9) . . . . ?
Dy6 O21 C110 N5 -160.5(5) 2_657 . . . ?
Dy6 O21 C110 C111 17.7(7) 2_657 . . . ?
Dy6 O15 C79 C78 -165.6(4) . . . . ?
Dy6 O15 C79 C80 13.4(10) . . . . ?
Dy6 O16 C81 C80 -18.2(11) . . . . ?
Dy6 O16 C81 C82 160.5(5) . . . . ?
Dy6 O17 C94 C95 -7.9(11) . . . . ?
Dy6 O17 C94 C93 170.0(4) . . . . ?
Dy6 O18 C96 C97 -152.2(4) . . . . ?
Dy6 O18 C96 C95 27.6(9) . . . . ?
Dy6 N6 C111 C110 -3.3(8) 2_657 . . . ?
Dy6 N6 C111 C112 175.3(5) 2_657 . . . ?
Dy8 O7 C46 C51 -176.8(3) . . . . ?
Dy8 O7 C46 C47 3.8(8) . . . . ?
Dy8 O5 C37 C38 17.9(10) . . . . ?
Dy8 O5 C37 C36 -163.1(4) . . . . ?
Dy8 O6 C39 C38 -27.6(10) . . . . ?
Dy8 O6 C39 C40 154.6(4) . . . . ?
Dy8 O9 C53 N2 156.0(4) 2_556 . . . ?
Dy8 O9 C53 C54 -23.2(7) 2_556 . . . ?
Dy8 O3 C22 C21 158.5(5) . . . . ?
Dy8 O3 C22 C23 -19.9(10) . . . . ?
Dy8 O4 C24 C25 -143.3(6) . . . . ?
Dy8 O4 C24 C23 35.6(10) . . . . ?
Dy8 N3 C54 C53 8.1(7) 2_556 . . . ?
Dy8 N3 C54 C55 -171.7(5) 2_556 . . . ?
O7 C46 C47 C48 -178.8(6) . . . . ?
O8 C51 C50 C52 -3.5(9) . . . . ?
O8 C51 C50 C49 177.0(5) . . . . ?
O8 C51 C46 O7 1.8(7) . . . . ?
O8 C51 C46 C47 -178.8(5) . . . . ?
O19 C104 C103 O20 -4.8(8) . . . . ?
O19 C104 C103 C108 178.3(6) . . . . ?
O19 C104 C105 C106 179.0(7) . . . . ?
O21 C110 C111 N6 -8.2(8) . . . . ?
O21 C110 C111 C112 173.1(6) . . . . ?
O1 C7 C8 C9 4.2(11) . . . . ?
O1 C7 C6 C5 -159.7(7) . . . . ?
O1 C7 C6 C1 17.5(9) . . . . ?
O2 C9 C8 C7 3.4(11) . . . . ?
O2 C9 C10 C15 33.8(9) . . . . ?
O2 C9 C10 C11 -147.8(7) . . . . ?
O14 C66 C65 C64 3.2(10) . . . . ?
O14 C66 C67 C72 -8.9(9) . . . . ?
O14 C66 C67 C68 172.5(6) . . . . ?
O20 C103 C108 C109 6.4(11) . . . . ?
O20 C103 C108 C107 -174.1(7) . . . . ?
O5 C37 C38 C39 3.2(11) . . . . ?
O5 C37 C36 C35 140.6(6) . . . . ?
O5 C37 C36 C31 -40.4(8) . . . . ?
N1 N2 C53 O9 0.8(8) . . . . ?
N1 N2 C53 C54 180.0(5) . . . . ?
N1 C52 C50 C49 162.4(6) . . . . ?
N1 C52 C50 C51 -17.1(9) . . . . ?
O15 C79 C78 C77 -146.4(6) . . . . ?
O15 C79 C78 C73 34.2(9) . . . . ?
O15 C79 C80 C81 4.3(12) . . . . ?
O6 C39 C38 C37 1.2(11) . . . . ?
O6 C39 C40 C41 -158.3(7) . . . . ?
O6 C39 C40 C45 18.8(10) . . . . ?
O9 C53 C54 N3 8.5(7) . . . . ?
O9 C53 C54 C55 -171.7(6) . . . . ?
O3 C22 C23 C24 -9.7(12) . . . . ?
N5 N4 C109 C108 -177.9(6) . . . . ?
N5 C110 C111 N6 170.2(6) . . . . ?
N5 C110 C111 C112 -8.5(10) . . . . ?
O10 N3 C54 C53 -179.9(5) . . . . ?
O10 N3 C54 C55 0.3(9) . . . . ?
O16 C81 C80 C79 -2.3(12) . . . . ?
O16 C81 C82 C83 -174.0(8) . . . . ?
O16 C81 C82 C87 8.8(12) . . . . ?
O17 C94 C93 C92 138.9(6) . . . . ?
O17 C94 C93 C88 -38.7(8) . . . . ?
O4 C24 C23 C22 2.4(12) . . . . ?
N4 N5 C110 O21 3.1(9) . . . . ?
N4 N5 C110 C111 -175.1(5) . . . . ?
N4 C109 C108 C103 10.7(12) . . . . ?
N4 C109 C108 C107 -168.8(8) . . . . ?
O18 C96 C95 C94 -4.7(10) . . . . ?
C110 N5 N4 Dy3 -5.8(6) . . . . ?
C110 N5 N4 C109 173.8(6) . . . . ?
N2 N1 C52 C50 179.9(5) . . . . ?
N2 C53 C54 N3 -170.7(5) . . . . ?
N2 C53 C54 C55 9.1(9) . . . . ?
C71 C72 C67 C66 -177.9(7) . . . . ?
C71 C72 C67 C68 0.7(11) . . . . ?
O22 N6 C111 C110 -177.2(5) . . . . ?
O22 N6 C111 C112 1.4(10) . . . . ?
C7 C6 C1 C2 -178.0(7) . . . . ?
C21 C22 C23 C24 172.0(7) . . . . ?
C21 C20 C19 C18 -0.1(18) . . . . ?
C21 C16 C17 C18 3.0(19) . . . . ?
C97 C98 C99 C100 -0.2(12) . . . . ?
C97 C96 C95 C94 175.0(6) . . . . ?
C97 C102 C101 C100 -1.1(12) . . . . ?
C9 C10 C15 C14 180.0(7) . . . . ?
C9 C10 C11 C12 179.8(9) . . . . ?
C104 C103 C108 C109 -176.8(6) . . . . ?
C104 C103 C108 C107 2.7(11) . . . . ?
C104 C105 C106 C107 2.6(14) . . . . ?
C52 N1 N2 C53 -178.6(5) . . . . ?
C79 C78 C73 C74 178.0(7) . . . . ?
C51 C46 C47 C48 1.9(9) . . . . ?
C22 C21 C20 C19 -179.0(9) . . . . ?
C22 C21 C16 C17 177.5(10) . . . . ?
C77 C78 C73 C74 -1.4(11) . . . . ?
C77 C76 C75 C74 -1.1(12) . . . . ?
C66 C65 C64 O13 -2.1(10) . . . . ?
C66 C65 C64 C63 177.5(6) . . . . ?
C66 C67 C68 C69 177.1(7) . . . . ?
C50 C49 C48 C47 0.3(10) . . . . ?
C50 C51 C46 O7 -179.1(5) . . . . ?
C50 C51 C46 C47 0.3(8) . . . . ?
C46 C51 C50 C52 177.5(5) . . . . ?
C46 C51 C50 C49 -2.1(8) . . . . ?
C46 C47 C48 C49 -2.2(10) . . . . ?
C8 C7 C6 C5 19.0(10) . . . . ?
C8 C7 C6 C1 -163.8(7) . . . . ?
C8 C9 C10 C15 -144.3(7) . . . . ?
C8 C9 C10 C11 34.1(10) . . . . ?
C103 C104 C105 C106 -1.0(12) . . . . ?
C103 C108 C107 C106 -1.2(14) . . . . ?
C109 C108 C107 C106 178.4(9) . . . . ?
C39 C40 C41 C42 178.7(7) . . . . ?
C39 C40 C45 C44 -179.2(7) . . . . ?
C65 C66 C67 C72 169.5(6) . . . . ?
C65 C66 C67 C68 -9.1(10) . . . . ?
C98 C97 C96 O18 161.6(6) . . . . ?
C98 C97 C96 C95 -18.1(10) . . . . ?
C98 C97 C102 C101 0.5(11) . . . . ?
C78 C79 C80 C81 -176.7(7) . . . . ?
C78 C77 C76 C75 0.8(11) . . . . ?
C78 C73 C74 C75 1.1(14) . . . . ?
C63 C62 C61 C60 0.7(11) . . . . ?
C63 C58 C59 C60 2.3(11) . . . . ?
C76 C77 C78 C79 -179.0(6) . . . . ?
C76 C77 C78 C73 0.5(11) . . . . ?
C76 C75 C74 C73 0.2(13) . . . . ?
C38 C37 C36 C35 -40.4(9) . . . . ?
C38 C37 C36 C31 138.7(7) . . . . ?
C38 C39 C40 C41 23.8(10) . . . . ?
C38 C39 C40 C45 -159.1(7) . . . . ?
C96 C97 C98 C99 -175.1(7) . . . . ?
C96 C97 C102 C101 176.0(7) . . . . ?
C96 C95 C94 O17 -4.7(11) . . . . ?
C96 C95 C94 C93 177.5(6) . . . . ?
C72 C71 C70 C69 -2.3(13) . . . . ?
C72 C67 C68 C69 -1.5(11) . . . . ?
C64 C63 C62 C61 177.0(6) . . . . ?
C64 C63 C58 C59 -178.5(6) . . . . ?
C62 C63 C64 O13 -143.4(6) . . . . ?
C62 C63 C64 C65 36.9(9) . . . . ?
C62 C63 C58 C59 0.1(10) . . . . ?
C58 C63 C64 O13 35.2(8) . . . . ?
C58 C63 C64 C65 -144.5(6) . . . . ?
C58 C63 C62 C61 -1.7(10) . . . . ?
C40 C39 C38 C37 179.0(6) . . . . ?
C40 C41 C42 C43 -0.6(13) . . . . ?
C40 C45 C44 C43 1.2(14) . . . . ?
C102 C97 C98 C99 0.2(11) . . . . ?
C102 C97 C96 O18 -13.7(9) . . . . ?
C102 C97 C96 C95 166.6(6) . . . . ?
C102 C101 C100 C99 1.1(12) . . . . ?
C90 C89 C88 C93 -2.2(11) . . . . ?
C105 C104 C103 O20 175.3(6) . . . . ?
C105 C104 C103 C108 -1.6(10) . . . . ?
C105 C106 C107 C108 -1.5(15) . . . . ?
C33 C32 C31 C36 -1.0(10) . . . . ?
C67 C66 C65 C64 -175.1(6) . . . . ?
C67 C68 C69 C70 0.3(12) . . . . ?
C5 C6 C1 C2 -0.7(11) . . . . ?
C5 C4 C3 C2 -0.9(16) . . . . ?
C25 C24 C23 C22 -178.7(7) . . . . ?
C25 C26 C27 C28 3.5(18) . . . . ?
C25 C30 C29 C28 0(2) . . . . ?
C6 C7 C8 C9 -174.5(6) . . . . ?
C6 C5 C4 C3 2.1(15) . . . . ?
C6 C1 C2 C3 1.9(14) . . . . ?
C92 C93 C88 C89 0.6(10) . . . . ?
C68 C69 C70 C71 1.5(13) . . . . ?
C91 C90 C89 C88 1.1(11) . . . . ?
C91 C92 C93 C94 -175.5(6) . . . . ?
C91 C92 C93 C88 2.1(10) . . . . ?
C32 C33 C34 C35 -0.1(12) . . . . ?
C32 C31 C36 C37 -178.6(6) . . . . ?
C32 C31 C36 C35 0.5(9) . . . . ?
C101 C100 C99 C98 -0.4(12) . . . . ?
C81 C82 C87 C86 179.0(11) . . . . ?
C24 C25 C26 C27 -176.2(9) . . . . ?
C24 C25 C30 C29 174.6(11) . . . . ?
C89 C90 C91 C92 1.6(11) . . . . ?
C14 C13 C12 C11 -0.2(17) . . . . ?
C1 C2 C3 C4 -1.1(16) . . . . ?
C59 C60 C61 C62 1.8(12) . . . . ?
C10 C9 C8 C7 -178.6(6) . . . . ?
C10 C11 C12 C13 1.1(16) . . . . ?
C34 C33 C32 C31 0.8(11) . . . . ?
C34 C35 C36 C37 179.2(6) . . . . ?
C34 C35 C36 C31 0.2(10) . . . . ?
C36 C37 C38 C39 -175.7(6) . . . . ?
C36 C35 C34 C33 -0.4(11) . . . . ?
C61 C60 C59 C58 -3.3(12) . . . . ?
C95 C94 C93 C92 -43.0(9) . . . . ?
C95 C94 C93 C88 139.3(7) . . . . ?
C48 C49 C50 C52 -177.8(6) . . . . ?
C48 C49 C50 C51 1.8(9) . . . . ?
C83 C82 C87 C86 1.6(18) . . . . ?
C83 C84 C85 C86 2(2) . . . . ?
C20 C21 C22 O3 154.7(8) . . . . ?
C20 C21 C22 C23 -26.9(11) . . . . ?
C20 C21 C16 C17 -1.0(16) . . . . ?
C20 C19 C18 C17 2(2) . . . . ?
C94 C93 C88 C89 178.3(6) . . . . ?
C93 C92 C91 C90 -3.2(10) . . . . ?
C15 C14 C13 C12 0.0(17) . . . . ?
C15 C10 C11 C12 -1.7(13) . . . . ?
C80 C79 C78 C77 34.5(9) . . . . ?
C80 C79 C78 C73 -145.0(7) . . . . ?
C80 C81 C82 C83 4.8(13) . . . . ?
C80 C81 C82 C87 -172.5(9) . . . . ?
C13 C14 C15 C10 -0.7(14) . . . . ?
C41 C40 C45 C44 -1.9(12) . . . . ?
C70 C71 C72 C67 1.1(12) . . . . ?
C45 C40 C41 C42 1.6(11) . . . . ?
C82 C81 C80 C79 179.1(7) . . . . ?
C82 C83 C84 C85 4.4(19) . . . . ?
C82 C87 C86 C85 4(2) . . . . ?
C42 C43 C44 C45 -0.2(14) . . . . ?
C4 C5 C6 C7 175.9(7) . . . . ?
C4 C5 C6 C1 -1.2(12) . . . . ?
C11 C10 C15 C14 1.5(12) . . . . ?
C44 C43 C42 C41 -0.2(14) . . . . ?
C16 C21 C22 O3 -23.8(11) . . . . ?
C16 C21 C22 C23 154.7(8) . . . . ?
C16 C21 C20 C19 -0.6(15) . . . . ?
C16 C17 C18 C19 -4(2) . . . . ?
C26 C25 C24 O4 149.7(8) . . . . ?
C26 C25 C24 C23 -29.2(13) . . . . ?
C26 C25 C30 C29 0.7(19) . . . . ?
C26 C27 C28 C29 -2(2) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C84 C83 C82 C81 176.7(9) . . . . ?
C84 C83 C82 C87 -6.1(16) . . . . ?
C84 C85 C86 C87 -6(2) . . . . ?
C30 C25 C24 O4 -23.7(14) . . . . ?
C30 C25 C24 C23 157.4(10) . . . . ?
C30 C25 C26 C27 -2.6(16) . . . . ?

_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_5
_database_code_depnum_ccdc_archive 'CCDC 1993430'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C106 H110 Dy8 N30 O46, 6(C H4 O)'
_chemical_formula_sum            'C112 H134 Dy8 N30 O52'
_chemical_formula_weight         4032.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4129(12)
_cell_length_b                   16.7883(14)
_cell_length_c                   43.787(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.5526(18)
_cell_angle_gamma                90
_cell_volume                     10574.7(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.524
_exptl_absorpt_coefficient_mu    2.851
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.7254.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            71080
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.224
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15611
_reflns_number_total             19282
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.003
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         19282
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.031
_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)+(0.0589P)²+180.6571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O21-H21
 0.85 with sigma of 0.01
 O23-H23
 0.85 with sigma of 0.01
 O22-H22
 0.85 with sigma of 0.01
 H25A-H22
 2.2 with sigma of 0.02
 H8-H30B
 2.2 with sigma of 0.02
 C54-H24A
 1.89 with sigma of 0.02
 C54-O24
 1.45 with sigma of 0.02
 C51-H21
 1.919016 with sigma of 0.02
 Dy1-H21
 3.036668 with sigma of 0.02
 C53-H23
 1.856467 with sigma of 0.02
 Dy4-H23
 3.035946 with sigma of 0.02
 C52-H22
 1.861505 with sigma of 0.02
 Dy4-H22
 2.984452 with sigma of 0.02
3. Rigid bond restraints
 C52, O22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 N8(H8), C45(H45), C23(H23A), C43(H43), N2(H2), C24(H24), C47(H47), C25(H25),
 C44(H44), N5(H5), C3(H3), C33(H33), C14(H14), C37(H37), C27(H27), C17(H17),
 C2(H2A), C7(H7), C12(H12A), C34(H34), C35(H35), C13(H13), C4(H4A)
5.b Tetrahedral OH refined with riding coordinates:
 O12(H12), O16(H16)
5.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C30(H30A,H30B,H30C), C51(H51A,H51B,H51C), C40(H40A,H40B,
 H40C), C53(H53A,H53B,H53C), C20(H20A,H20B,H20C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C10(H10A,H10B,H10C), C52(H52A,H52B,H52C)
5.d Idealised tetrahedral OH refined as rotating group:
 O20(H20), O4(H4), O24(H24A), O8(H8A), O25(H25A)
;
_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
Dy2 Dy 0.01474(3) 0.30856(3) 0.40886(2) 0.04202(13) Uani 1 1 d . . . . .
Dy1 Dy -0.01351(3) 0.40489(3) 0.47938(2) 0.04501(14) Uani 1 1 d D . . . .
Dy3 Dy 0.17856(3) 0.21513(3) 0.35384(2) 0.04570(14) Uani 1 1 d . . . . .
Dy4 Dy 0.40859(3) 0.16261(4) 0.34102(2) 0.05002(15) Uani 1 1 d D . . . .
O2 O -0.0245(5) 0.4616(5) 0.52714(15) 0.0460(17) Uani 1 1 d . . . . .
O3 O 0.0422(5) 0.2815(5) 0.46293(15) 0.0482(18) Uani 1 1 d . . . . .
O18 O 0.3234(4) 0.2149(4) 0.37975(16) 0.0443(16) Uani 1 1 d . . . . .
O10 O -0.1050(5) 0.3454(5) 0.43802(16) 0.0465(17) Uani 1 1 d . . . . .
O11 O 0.0254(4) 0.2399(4) 0.36381(14) 0.0420(16) Uani 1 1 d . . . . .
O14 O 0.1606(5) 0.3385(5) 0.33465(16) 0.058(2) Uani 1 1 d . . . . .
O21 O 0.1458(5) 0.4104(5) 0.50148(16) 0.0522(19) Uani 1 1 d D . . . .
H21 H 0.180(3) 0.452(2) 0.5027(19) 0.078 Uiso 1 1 d DR . . . .
O1 O -0.0649(5) 0.5785(5) 0.56480(15) 0.0476(18) Uani 1 1 d . . . . .
O9 O -0.1664(5) 0.4410(5) 0.47939(17) 0.059(2) Uani 1 1 d . . . . .
O15 O -0.0187(5) 0.4098(5) 0.37424(15) 0.0468(17) Uani 1 1 d . . . . .
O6 O 0.2616(5) 0.1080(5) 0.33661(17) 0.0506(18) Uani 1 1 d . . . . .
O19 O 0.5606(5) 0.1068(6) 0.34052(19) 0.069(3) Uani 1 1 d . . . . .
O5 O 0.1226(6) 0.0939(5) 0.37071(17) 0.058(2) Uani 1 1 d . . . . .
O23 O 0.4135(6) 0.0403(5) 0.3724(2) 0.067(2) Uani 1 1 d D . . . .
H23 H 0.450(7) 0.001(4) 0.3697(19) 0.100 Uiso 1 1 d DR . . . .
O7 O 0.4708(5) 0.1798(6) 0.29125(18) 0.061(2) Uani 1 1 d . . . . .
O22 O 0.4868(6) 0.2896(5) 0.3402(2) 0.064(2) Uani 1 1 d D U . . .
H22 H 0.469(6) 0.333(2) 0.348(3) 0.096 Uiso 1 1 d DR . . . .
N8 N -0.1327(6) 0.2334(6) 0.3527(2) 0.053(2) Uani 1 1 d . . . . .
H8 H -0.180624 0.220066 0.341107 0.063 Uiso 1 1 calc DR . . . .
N7 N -0.1380(6) 0.2719(6) 0.3806(2) 0.052(2) Uani 1 1 d . . . . .
O20 O 0.8511(6) 0.0397(7) 0.3787(2) 0.080(3) Uani 1 1 d . . . . .
H20 H 0.868972 0.047267 0.361502 0.120 Uiso 1 1 calc GR . . . .
O4 O 0.0048(6) 0.0892(5) 0.40961(17) 0.056(2) Uani 1 1 d . . . . .
H4 H 0.009861 0.100252 0.391551 0.084 Uiso 1 1 calc GR . . . .
N3 N 0.0124(6) 0.1577(5) 0.4270(2) 0.045(2) Uani 1 1 d . . . . .
N15 N 0.7677(6) 0.0795(6) 0.3816(2) 0.058(3) Uani 1 1 d . . . . .
C21 C -0.1957(7) 0.3644(6) 0.4336(2) 0.038(2) Uani 1 1 d . . . . .
O12 O 0.0688(7) 0.1473(7) 0.2807(2) 0.089(3) Uani 1 1 d . . . . .
H12 H 0.070572 0.098474 0.281435 0.133 Uiso 1 1 calc R . . . .
N9 N 0.0539(7) 0.1774(6) 0.3099(2) 0.056(2) Uani 1 1 d . . . . .
N14 N 0.5997(6) 0.1438(6) 0.3894(2) 0.055(2) Uani 1 1 d . . . . .
N10 N 0.0579(6) 0.4590(6) 0.3265(2) 0.058(3) Uani 1 1 d . . . . .
C45 C 0.4213(9) 0.2962(9) 0.4527(3) 0.068(4) Uani 1 1 d . . . . .
H45 H 0.477697 0.300061 0.464128 0.082 Uiso 1 1 calc R . . . .
N11 N -0.0218(8) 0.4978(7) 0.3342(2) 0.068(3) Uani 1 1 d . . . . .
C23 C -0.3188(8) 0.4391(8) 0.4548(3) 0.063(3) Uani 1 1 d . . . . .
H23A H -0.341242 0.473770 0.469143 0.075 Uiso 1 1 calc R . . . .
C43 C 0.2607(8) 0.3285(9) 0.4458(3) 0.067(4) Uani 1 1 d . . . . .
H43 H 0.210136 0.356166 0.452657 0.081 Uiso 1 1 calc R . . . .
C42 C 0.2511(7) 0.2864(7) 0.4182(2) 0.048(3) Uani 1 1 d . . . . .
N12 N -0.2126(9) 0.4981(10) 0.3470(4) 0.103(5) Uani 1 1 d . . . . .
N2 N -0.0346(9) 0.2156(7) 0.5003(2) 0.074(3) Uani 1 1 d . . . . .
H2 H -0.052131 0.172383 0.508812 0.089 Uiso 1 1 calc R . . . .
C1 C -0.0918(8) 0.5025(7) 0.5708(3) 0.054(3) Uani 1 1 d . . . . .
C49 C 0.7089(8) 0.0649(8) 0.3606(3) 0.057(3) Uani 1 1 d . . . . .
C24 C -0.3799(8) 0.4100(10) 0.4303(3) 0.080(5) Uani 1 1 d . . . . .
H24 H -0.442377 0.424383 0.429363 0.096 Uiso 1 1 calc R . . . .
C48 C 0.6160(8) 0.1072(8) 0.3628(3) 0.057(3) Uani 1 1 d . . . . .
C50 C 0.7163(10) 0.0079(11) 0.3341(4) 0.096(6) Uani 1 1 d . . . . .
H50A H 0.736489 0.036328 0.316712 0.143 Uiso 1 1 calc GR . . . .
H50B H 0.656639 -0.015661 0.329094 0.143 Uiso 1 1 calc GR . . . .
H50C H 0.760450 -0.033100 0.339811 0.143 Uiso 1 1 calc GR . . . .
C47 C 0.5008(7) 0.2160(8) 0.4165(3) 0.058(3) Uani 1 1 d . . . . .
H47 H 0.550762 0.217389 0.431039 0.070 Uiso 1 1 calc R . . . .
C32 C 0.2843(7) 0.3188(9) 0.3041(2) 0.058(3) Uani 1 1 d . . . . .
C29 C -0.0308(8) 0.1849(8) 0.3156(2) 0.052(3) Uani 1 1 d . . . . .
N4 N 0.3912(7) 0.0433(7) 0.3041(2) 0.068(3) Uani 1 1 d . . . . .
C25 C -0.3477(7) 0.3617(8) 0.4085(3) 0.060(3) Uani 1 1 d . . . . .
H25 H -0.387684 0.343685 0.392536 0.072 Uiso 1 1 calc R . . . .
C30 C -0.1116(9) 0.1590(12) 0.2949(3) 0.100(6) Uani 1 1 d . . . . .
H30A H -0.141896 0.204982 0.285884 0.150 Uiso 1 1 calc GR . . . .
H30B H -0.154687 0.129899 0.306490 0.150 Uiso 1 1 calc DGR . . . .
H30C H -0.089959 0.125508 0.279057 0.150 Uiso 1 1 calc GR . . . .
O17 O 0.1706(4) 0.2773(4) 0.40095(15) 0.0421(16) Uani 1 1 d . . . . .
C38 C -0.0550(8) 0.4665(8) 0.3585(2) 0.054(3) Uani 1 1 d . . . . .
N13 N 0.5130(6) 0.1787(7) 0.3906(2) 0.057(3) Uani 1 1 d . . . . .
C9 C 0.0016(11) 0.1459(9) 0.4562(3) 0.074(4) Uani 1 1 d . . . . .
C51 C 0.1828(10) 0.3539(8) 0.5243(3) 0.067(4) Uani 1 1 d D . . . .
H51A H 0.181007 0.301206 0.515718 0.101 Uiso 1 1 calc GR . . . .
H51B H 0.146067 0.355434 0.541796 0.101 Uiso 1 1 calc GR . . . .
H51C H 0.245953 0.367724 0.530314 0.101 Uiso 1 1 calc GR . . . .
O24 O -0.3223(8) 0.1130(10) 0.4479(3) 0.126(5) Uani 1 1 d D . . . .
H24A H -0.311343 0.065497 0.450577 0.188 Uiso 1 1 calc DGR . . . .
C44 C 0.3456(9) 0.3295(9) 0.4631(3) 0.073(4) Uani 1 1 d . . . . .
H44 H 0.349195 0.353876 0.482216 0.087 Uiso 1 1 calc R . . . .
C22 C -0.2282(7) 0.4166(7) 0.4572(2) 0.051(3) Uani 1 1 d . . . . .
N6 N 0.5469(10) 0.0835(9) 0.2302(3) 0.097(4) Uani 1 1 d . U . . .
N5 N 0.4523(7) 0.0480(8) 0.2804(2) 0.073(4) Uani 1 1 d . . . . .
H5 H 0.462372 0.007976 0.268809 0.088 Uiso 1 1 calc R . . . .
C26 C -0.2539(9) 0.3391(7) 0.4102(3) 0.055(3) Uani 1 1 d . . . . .
C3 C -0.1644(13) 0.4069(9) 0.6045(3) 0.092(5) Uani 1 1 d . . . . .
H3 H -0.196196 0.394807 0.621774 0.110 Uiso 1 1 calc R . . . .
C31 C 0.2111(8) 0.3685(8) 0.3129(2) 0.057(3) Uani 1 1 d . . . . .
C46 C 0.4165(8) 0.2546(8) 0.4242(3) 0.057(3) Uani 1 1 d . . . . .
C33 C 0.3366(9) 0.3459(10) 0.2810(3) 0.074(4) Uani 1 1 d . . . . .
H33 H 0.383608 0.313753 0.274190 0.089 Uiso 1 1 calc R . . . .
C18 C 0.4954(8) 0.1209(9) 0.2767(3) 0.065(4) Uani 1 1 d . . . . .
C8 C 0.0040(9) 0.2182(8) 0.4739(3) 0.061(3) Uani 1 1 d . . . . .
C14 C 0.2252(10) -0.1032(9) 0.3262(4) 0.088(5) Uani 1 1 d . . . . .
H14 H 0.248230 -0.147086 0.316167 0.106 Uiso 1 1 calc R . . . .
C28 C -0.0479(7) 0.2197(7) 0.3458(2) 0.047(3) Uani 1 1 d . . . . .
C37 C 0.1123(9) 0.4858(9) 0.3057(3) 0.069(4) Uani 1 1 d . . . . .
H37 H 0.098060 0.533494 0.295662 0.083 Uiso 1 1 calc R . . . .
C27 C -0.2226(7) 0.2927(8) 0.3856(3) 0.054(3) Uani 1 1 d . . . . .
H27 H -0.268499 0.275158 0.371276 0.065 Uiso 1 1 calc R . . . .
C40 C -0.1447(10) 0.5392(10) 0.3987(3) 0.077(4) Uani 1 1 d . . . . .
H40A H -0.199118 0.572051 0.399293 0.115 Uiso 1 1 calc GR . . . .
H40B H -0.090260 0.571097 0.403157 0.115 Uiso 1 1 calc GR . . . .
H40C H -0.147328 0.497667 0.413726 0.115 Uiso 1 1 calc GR . . . .
C6 C -0.0697(8) 0.4427(8) 0.5517(2) 0.054(3) Uani 1 1 d . . . . .
C11 C 0.1504(9) 0.0257(8) 0.3573(3) 0.066(4) Uani 1 1 d . . . . .
C17 C 0.3406(9) -0.0178(9) 0.3033(3) 0.073(4) Uani 1 1 d . . . . .
H17 H 0.352830 -0.057534 0.289330 0.088 Uiso 1 1 calc R . . . .
C15 C 0.2641(9) -0.0304(9) 0.3230(4) 0.076(4) Uani 1 1 d . . . . .
C5 C -0.0936(10) 0.3627(8) 0.5587(3) 0.067(4) Uani 1 1 d . . . . .
C16 C 0.2279(8) 0.0374(8) 0.3383(3) 0.058(3) Uani 1 1 d . . . . .
C39 C -0.1409(10) 0.5039(9) 0.3684(3) 0.068(4) Uani 1 1 d . . . . .
N1 N -0.0441(8) 0.2953(6) 0.5137(2) 0.062(3) Uani 1 1 d . . . . .
C19 C 0.5642(10) 0.1265(10) 0.2540(3) 0.083(5) Uani 1 1 d . . . . .
C2 C -0.1394(9) 0.4868(9) 0.5980(3) 0.072(4) Uani 1 1 d . . . . .
H2A H -0.153712 0.528040 0.611095 0.086 Uiso 1 1 calc R . . . .
C7 C -0.0759(11) 0.2952(10) 0.5399(3) 0.081(4) Uani 1 1 d . . . . .
H7 H -0.089490 0.245547 0.547930 0.098 Uiso 1 1 calc R . . . .
C36 C 0.1924(8) 0.4422(8) 0.2984(3) 0.059(3) Uani 1 1 d . . . . .
O13 O 0.2948(6) 0.2480(6) 0.31817(18) 0.063(2) Uani 1 1 d . . . . .
C12 C 0.1165(11) -0.0496(9) 0.3612(4) 0.089(5) Uani 1 1 d . . . . .
H12A H 0.070840 -0.058690 0.374893 0.106 Uiso 1 1 calc R . . . .
C41 C 0.3357(9) 0.2518(7) 0.4070(2) 0.055(3) Uani 1 1 d . . . . .
C34 C 0.3203(10) 0.4232(10) 0.2669(3) 0.080(4) Uani 1 1 d . . . . .
H34 H 0.360342 0.442833 0.252850 0.095 Uiso 1 1 calc R . . . .
O16 O -0.2908(10) 0.5339(9) 0.3555(4) 0.138(5) Uani 1 1 d . . . . .
H16 H -0.336146 0.507228 0.349631 0.207 Uiso 1 1 calc R . . . .
C35 C 0.2459(11) 0.4662(8) 0.2746(3) 0.077(4) Uani 1 1 d . . . . .
H35 H 0.230155 0.512497 0.263859 0.093 Uiso 1 1 calc R . . . .
C13 C 0.1502(13) -0.1117(11) 0.3447(6) 0.124(8) Uani 1 1 d . . . . .
H13 H 0.121995 -0.161321 0.345829 0.149 Uiso 1 1 calc R . . . .
C53 C 0.3716(10) 0.0288(10) 0.4000(3) 0.082(4) Uani 1 1 d D . . . .
H53A H 0.341798 -0.022382 0.399781 0.124 Uiso 1 1 calc GR . . . .
H53B H 0.326168 0.069697 0.402474 0.124 Uiso 1 1 calc GR . . . .
H53C H 0.418060 0.031065 0.416639 0.124 Uiso 1 1 calc GR . . . .
C20 C 0.6446(13) 0.1857(13) 0.2585(5) 0.127(7) Uani 1 1 d . U . . .
H20A H 0.697620 0.159240 0.268266 0.191 Uiso 1 1 calc GR . . . .
H20B H 0.626325 0.228934 0.271190 0.191 Uiso 1 1 calc GR . . . .
H20C H 0.660282 0.205924 0.239027 0.191 Uiso 1 1 calc GR . . . .
C4 C -0.1408(13) 0.3493(10) 0.5852(3) 0.093(6) Uani 1 1 d . . . . .
H4A H -0.156949 0.297126 0.589659 0.112 Uiso 1 1 calc R . . . .
O8 O 0.6193(9) 0.0888(11) 0.2106(3) 0.138(6) Uani 1 1 d . U . . .
H8A H 0.600020 0.108841 0.194398 0.207 Uiso 1 1 calc GR . . . .
O25 O 0.4489(10) 0.4263(14) 0.3634(5) 0.185(8) Uani 1 1 d . . . . .
H25A H 0.474735 0.462684 0.354750 0.277 Uiso 1 1 calc DGR . . . .
C54 C -0.2395(17) 0.1606(13) 0.4585(7) 0.178(11) Uani 1 1 d D U . . .
H54A H -0.185402 0.139700 0.449526 0.268 Uiso 1 1 calc GR . . . .
H54B H -0.231094 0.157625 0.480363 0.268 Uiso 1 1 calc GR . . . .
H54C H -0.248487 0.215077 0.452369 0.268 Uiso 1 1 calc GR . . . .
C55 C 0.3633(18) 0.4553(17) 0.3750(7) 0.165(10) Uani 1 1 d . U . . .
H55A H 0.324689 0.477621 0.358526 0.247 Uiso 1 1 calc GR . . . .
H55B H 0.377268 0.495599 0.390191 0.247 Uiso 1 1 calc GR . . . .
H55C H 0.331185 0.412067 0.384066 0.247 Uiso 1 1 calc GR . . . .
C10 C -0.0185(17) 0.0703(9) 0.4691(4) 0.121(8) Uani 1 1 d . . . . .
H10A H -0.080246 0.054256 0.462284 0.181 Uiso 1 1 calc GR . . . .
H10B H -0.014055 0.074248 0.491023 0.181 Uiso 1 1 calc GR . . . .
H10C H 0.025355 0.031627 0.462722 0.181 Uiso 1 1 calc GR . . . .
C52 C 0.5701(16) 0.3166(17) 0.3234(6) 0.169(10) Uani 1 1 d D U . . .
H52A H 0.549546 0.349563 0.306408 0.253 Uiso 1 1 calc GR . . . .
H52B H 0.601991 0.270852 0.316090 0.253 Uiso 1 1 calc GR . . . .
H52C H 0.611464 0.346376 0.337107 0.253 Uiso 1 1 calc GR . . . .


_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
Dy2 Dy1 3.5316(7) . ?
Dy2 Dy3 3.8137(7) . ?
Dy2 O3 2.419(7) . ?
Dy2 O10 2.295(6) . ?
Dy2 O11 2.298(6) . ?
Dy2 O1 2.312(8) 3_566 ?
Dy2 O15 2.309(7) . ?
Dy2 N7 2.534(9) . ?
Dy2 N3 2.655(9) . ?
Dy2 O17 2.354(6) . ?
Dy1 Dy1 3.6774(11) 3_566 ?
Dy1 O2 2.328(8) 3_566 ?
Dy1 O2 2.312(7) . ?
Dy1 O3 2.351(7) . ?
Dy1 O10 2.392(7) . ?
Dy1 O21 2.437(7) . ?
Dy1 O1 2.317(6) 3_566 ?
Dy1 O9 2.286(7) . ?
Dy1 N1 2.432(10) . ?
Dy3 Dy4 3.5093(7) . ?
Dy3 O18 2.314(7) . ?
Dy3 O11 2.314(6) . ?
Dy3 O14 2.245(9) . ?
Dy3 O6 2.313(8) . ?
Dy3 O5 2.326(8) . ?
Dy3 N9 2.628(9) . ?
Dy3 O17 2.321(6) . ?
Dy3 O13 2.424(7) . ?
Dy4 O18 2.326(6) . ?
Dy4 O6 2.306(7) . ?
Dy4 O19 2.384(8) . ?
Dy4 O23 2.468(9) . ?
Dy4 O7 2.424(8) . ?
Dy4 O22 2.413(8) . ?
Dy4 N4 2.577(10) . ?
Dy4 N13 2.580(9) . ?
Dy4 O13 2.355(9) . ?
O2 C6 1.330(12) . ?
O3 C8 1.301(14) . ?
O18 C41 1.346(12) . ?
O10 C21 1.348(12) . ?
O11 C28 1.323(12) . ?
O14 C31 1.334(13) . ?
O21 C51 1.454(13) . ?
O1 C1 1.363(14) . ?
O9 C22 1.341(13) . ?
O15 C38 1.267(13) . ?
O6 C16 1.283(14) . ?
O19 C48 1.222(14) . ?
O5 C11 1.358(14) . ?
O23 C53 1.398(16) . ?
O7 C18 1.239(15) . ?
O22 C52 1.51(2) . ?
N8 N7 1.390(12) . ?
N8 C28 1.297(13) . ?
N7 C27 1.300(14) . ?
O20 N15 1.388(12) . ?
O4 N3 1.379(11) . ?
N3 C9 1.314(15) . ?
N15 C49 1.236(15) . ?
C21 C22 1.454(14) . ?
C21 C26 1.351(16) . ?
O12 N9 1.402(12) . ?
N9 C29 1.266(14) . ?
N14 C48 1.352(14) . ?
N14 N13 1.384(12) . ?
N10 N11 1.381(13) . ?
N10 C37 1.318(14) . ?
C45 C44 1.330(17) . ?
C45 C46 1.430(15) . ?
N11 C38 1.307(14) . ?
C23 C24 1.430(18) . ?
C23 C22 1.357(16) . ?
C43 C42 1.397(15) . ?
C43 C44 1.400(17) . ?
C42 O17 1.354(12) . ?
C42 C41 1.463(15) . ?
N12 C39 1.353(19) . ?
N12 O16 1.351(17) . ?
N2 C8 1.317(14) . ?
N2 N1 1.470(15) . ?
C1 C6 1.356(16) . ?
C1 C2 1.436(15) . ?
C49 C48 1.525(15) . ?
C49 C50 1.510(17) . ?
C24 C25 1.356(18) . ?
C47 N13 1.317(13) . ?
C47 C46 1.435(15) . ?
C32 C31 1.417(17) . ?
C32 C33 1.376(16) . ?
C32 O13 1.342(16) . ?
C29 C30 1.495(16) . ?
C29 C28 1.481(15) . ?
N4 N5 1.403(13) . ?
N4 C17 1.259(17) . ?
C25 C26 1.402(15) . ?
C38 C39 1.476(17) . ?
C9 C8 1.440(19) . ?
C9 C10 1.43(2) . ?
O24 C54 1.486(14) . ?
N6 C19 1.279(17) . ?
N6 O8 1.394(15) . ?
N5 C18 1.386(18) . ?
C26 C27 1.425(16) . ?
C3 C2 1.42(2) . ?
C3 C4 1.34(2) . ?
C31 C36 1.408(17) . ?
C46 C41 1.348(17) . ?
C33 C34 1.45(2) . ?
C18 C19 1.450(17) . ?
C14 C15 1.36(2) . ?
C14 C13 1.40(2) . ?
C37 C36 1.419(17) . ?
C40 C39 1.459(18) . ?
C6 C5 1.425(18) . ?
C11 C16 1.449(16) . ?
C11 C12 1.369(19) . ?
C17 C15 1.456(18) . ?
C15 C16 1.435(17) . ?
C5 C7 1.433(19) . ?
C5 C4 1.399(16) . ?
N1 C7 1.263(15) . ?
C19 C20 1.53(2) . ?
C36 C35 1.394(17) . ?
C12 C13 1.37(2) . ?
C34 C35 1.354(19) . ?
O25 C55 1.45(3) . ?

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
Dy1 Dy2 Dy3 148.229(18) . . ?
O3 Dy2 Dy1 41.50(17) . . ?
O3 Dy2 Dy3 118.09(17) . . ?
O3 Dy2 N7 121.1(3) . . ?
O3 Dy2 N3 62.2(3) . . ?
O10 Dy2 Dy1 42.16(19) . . ?
O10 Dy2 Dy3 168.19(19) . . ?
O10 Dy2 O3 65.7(2) . . ?
O10 Dy2 O11 134.9(2) . . ?
O10 Dy2 O1 74.0(3) . 3_566 ?
O10 Dy2 O15 91.9(2) . . ?
O10 Dy2 N7 71.1(3) . . ?
O10 Dy2 N3 93.8(3) . . ?
O10 Dy2 O17 154.1(2) . . ?
O11 Dy2 Dy1 176.13(17) . . ?
O11 Dy2 Dy3 34.35(16) . . ?
O11 Dy2 O3 136.9(3) . . ?
O11 Dy2 O1 143.5(2) . 3_566 ?
O11 Dy2 O15 80.1(3) . . ?
O11 Dy2 N7 64.0(3) . . ?
O11 Dy2 N3 77.3(3) . . ?
O11 Dy2 O17 69.3(2) . . ?
O1 Dy2 Dy1 40.34(16) 3_566 . ?
O1 Dy2 Dy3 117.76(16) 3_566 . ?
O1 Dy2 O3 68.8(3) 3_566 . ?
O1 Dy2 N7 132.7(3) 3_566 . ?
O1 Dy2 N3 130.0(3) 3_566 . ?
O1 Dy2 O17 89.1(2) 3_566 . ?
O15 Dy2 Dy1 101.90(18) . . ?
O15 Dy2 Dy3 90.02(17) . . ?
O15 Dy2 O3 142.7(3) . . ?
O15 Dy2 O1 76.7(3) . 3_566 ?
O15 Dy2 N7 73.6(3) . . ?
O15 Dy2 N3 153.2(3) . . ?
O15 Dy2 O17 103.3(2) . . ?
N7 Dy2 Dy1 113.3(2) . . ?
N7 Dy2 Dy3 98.3(2) . . ?
N7 Dy2 N3 83.5(3) . . ?
N3 Dy2 Dy1 99.89(18) . . ?
N3 Dy2 Dy3 79.39(18) . . ?
O17 Dy2 Dy1 113.18(16) . . ?
O17 Dy2 Dy3 35.04(16) . . ?
O17 Dy2 O3 90.1(2) . . ?
O17 Dy2 N7 133.0(3) . . ?
O17 Dy2 N3 82.0(3) . . ?
Dy2 Dy1 Dy1 144.34(2) . 3_566 ?
O2 Dy1 Dy2 107.02(16) 3_566 . ?
O2 Dy1 Dy2 175.94(18) . . ?
O2 Dy1 Dy1 37.43(16) 3_566 3_566 ?
O2 Dy1 Dy1 37.74(18) . 3_566 ?
O2 Dy1 O2 75.2(3) . 3_566 ?
O2 Dy1 O3 133.2(2) . . ?
O2 Dy1 O3 136.3(2) 3_566 . ?
O2 Dy1 O10 115.6(2) 3_566 . ?
O2 Dy1 O10 142.3(2) . . ?
O2 Dy1 O21 75.0(2) . . ?
O2 Dy1 O21 77.8(3) 3_566 . ?
O2 Dy1 O1 140.3(3) . 3_566 ?
O2 Dy1 N1 74.2(3) . . ?
O2 Dy1 N1 149.0(3) 3_566 . ?
O3 Dy1 Dy2 42.99(17) . . ?
O3 Dy1 Dy1 152.61(18) . 3_566 ?
O3 Dy1 O10 65.3(2) . . ?
O3 Dy1 O21 79.8(3) . . ?
O3 Dy1 N1 66.5(3) . . ?
O10 Dy1 Dy2 40.08(15) . . ?
O10 Dy1 Dy1 140.45(18) . 3_566 ?
O10 Dy1 O21 141.1(2) . . ?
O10 Dy1 N1 92.2(3) . . ?
O21 Dy1 Dy2 101.98(17) . . ?
O21 Dy1 Dy1 72.77(18) . 3_566 ?
O1 Dy1 Dy2 40.23(19) 3_566 . ?
O1 Dy1 Dy1 105.24(19) 3_566 3_566 ?
O1 Dy1 O2 69.6(3) 3_566 3_566 ?
O1 Dy1 O3 69.9(3) 3_566 . ?
O1 Dy1 O10 72.1(2) 3_566 . ?
O1 Dy1 O21 80.3(2) 3_566 . ?
O1 Dy1 N1 136.3(3) 3_566 . ?
O9 Dy1 Dy2 106.57(18) . . ?
O9 Dy1 Dy1 80.9(2) . 3_566 ?
O9 Dy1 O2 76.7(2) . . ?
O9 Dy1 O2 88.8(3) . 3_566 ?
O9 Dy1 O3 125.6(3) . . ?
O9 Dy1 O10 67.9(2) . . ?
O9 Dy1 O21 151.0(3) . . ?
O9 Dy1 O1 119.2(3) . 3_566 ?
O9 Dy1 N1 89.4(4) . . ?
N1 Dy1 Dy2 103.2(2) . . ?
N1 Dy1 Dy1 111.8(2) . 3_566 ?
N1 Dy1 O21 89.2(3) . . ?
Dy4 Dy3 Dy2 146.349(19) . . ?
O18 Dy3 Dy2 105.44(16) . . ?
O18 Dy3 Dy4 40.99(16) . . ?
O18 Dy3 O11 138.6(2) . . ?
O18 Dy3 O5 99.4(3) . . ?
O18 Dy3 N9 156.1(3) . . ?
O18 Dy3 O17 70.0(2) . . ?
O18 Dy3 O13 71.2(3) . . ?
O11 Dy3 Dy2 34.08(16) . . ?
O11 Dy3 Dy4 175.55(19) . . ?
O11 Dy3 O5 75.2(3) . . ?
O11 Dy3 N9 64.2(3) . . ?
O11 Dy3 O17 69.6(2) . . ?
O11 Dy3 O13 141.8(3) . . ?
O14 Dy3 Dy2 78.18(19) . . ?
O14 Dy3 Dy4 105.09(18) . . ?
O14 Dy3 O18 105.3(3) . . ?
O14 Dy3 O11 79.3(3) . . ?
O14 Dy3 O6 130.2(3) . . ?
O14 Dy3 O5 153.1(3) . . ?
O14 Dy3 N9 83.7(3) . . ?
O14 Dy3 O17 84.6(3) . . ?
O14 Dy3 O13 67.5(3) . . ?
O6 Dy3 Dy2 151.53(19) . . ?
O6 Dy3 Dy4 40.48(18) . . ?
O6 Dy3 O18 71.9(3) . . ?
O6 Dy3 O11 136.1(3) . . ?
O6 Dy3 O5 67.6(3) . . ?
O6 Dy3 N9 85.3(3) . . ?
O6 Dy3 O17 134.0(3) . . ?
O6 Dy3 O13 64.9(3) . . ?
O5 Dy3 Dy2 85.3(2) . . ?
O5 Dy3 Dy4 100.4(2) . . ?
O5 Dy3 N9 77.7(3) . . ?
O5 Dy3 O13 132.2(3) . . ?
N9 Dy3 Dy2 98.0(2) . . ?
N9 Dy3 Dy4 115.6(2) . . ?
O17 Dy3 Dy2 35.61(16) . . ?
O17 Dy3 Dy4 110.75(16) . . ?
O17 Dy3 O5 94.2(3) . . ?
O17 Dy3 N9 133.6(3) . . ?
O17 Dy3 O13 123.0(3) . . ?
O13 Dy3 Dy2 142.5(2) . . ?
O13 Dy3 Dy4 42.0(2) . . ?
O13 Dy3 N9 93.0(3) . . ?
O18 Dy4 Dy3 40.73(17) . . ?
O18 Dy4 O19 133.0(3) . . ?
O18 Dy4 O23 84.7(3) . . ?
O18 Dy4 O7 148.4(3) . . ?
O18 Dy4 O22 86.9(3) . . ?
O18 Dy4 N4 135.7(3) . . ?
O18 Dy4 N13 69.7(3) . . ?
O18 Dy4 O13 72.2(3) . . ?
O6 Dy4 Dy3 40.63(19) . . ?
O6 Dy4 O18 71.8(2) . . ?
O6 Dy4 O19 133.1(3) . . ?
O6 Dy4 O23 73.1(3) . . ?
O6 Dy4 O7 111.2(3) . . ?
O6 Dy4 O22 141.1(3) . . ?
O6 Dy4 N4 65.5(3) . . ?
O6 Dy4 N13 126.7(3) . . ?
O6 Dy4 O13 66.1(3) . . ?
O19 Dy4 Dy3 168.0(2) . . ?
O19 Dy4 O23 71.6(3) . . ?
O19 Dy4 O7 69.4(3) . . ?
O19 Dy4 O22 85.2(3) . . ?
O19 Dy4 N4 75.1(3) . . ?
O19 Dy4 N13 63.9(3) . . ?
O23 Dy4 Dy3 96.6(2) . . ?
O23 Dy4 N4 72.6(4) . . ?
O23 Dy4 N13 67.9(3) . . ?
O7 Dy4 Dy3 121.3(2) . . ?
O7 Dy4 O23 126.8(3) . . ?
O7 Dy4 N4 63.6(3) . . ?
O7 Dy4 N13 121.0(3) . . ?
O22 Dy4 Dy3 103.1(2) . . ?
O22 Dy4 O23 138.2(3) . . ?
O22 Dy4 O7 71.5(3) . . ?
O22 Dy4 N4 134.8(3) . . ?
O22 Dy4 N13 70.8(3) . . ?
N4 Dy4 Dy3 103.9(2) . . ?
N4 Dy4 N13 129.8(4) . . ?
N13 Dy4 Dy3 110.3(2) . . ?
O13 Dy4 Dy3 43.52(18) . . ?
O13 Dy4 O19 148.4(3) . . ?
O13 Dy4 O23 137.6(3) . . ?
O13 Dy4 O7 80.3(3) . . ?
O13 Dy4 O22 76.7(3) . . ?
O13 Dy4 N4 99.7(3) . . ?
O13 Dy4 N13 130.4(3) . . ?
Dy1 O2 Dy1 104.8(3) . 3_566 ?
C6 O2 Dy1 117.4(7) . 3_566 ?
C6 O2 Dy1 134.2(7) . . ?
Dy1 O3 Dy2 95.5(3) . . ?
C8 O3 Dy2 117.8(7) . . ?
C8 O3 Dy1 116.5(7) . . ?
Dy3 O18 Dy4 98.3(3) . . ?
C41 O18 Dy3 119.9(7) . . ?
C41 O18 Dy4 140.7(7) . . ?
Dy2 O10 Dy1 97.8(3) . . ?
C21 O10 Dy2 137.7(6) . . ?
C21 O10 Dy1 119.6(6) . . ?
Dy2 O11 Dy3 111.6(3) . . ?
C28 O11 Dy2 123.1(6) . . ?
C28 O11 Dy3 125.3(6) . . ?
C31 O14 Dy3 124.1(8) . . ?
C51 O21 Dy1 123.0(7) . . ?
Dy2 O1 Dy1 99.4(3) 3_566 3_566 ?
C1 O1 Dy2 139.1(7) . 3_566 ?
C1 O1 Dy1 115.6(6) . 3_566 ?
C22 O9 Dy1 121.0(6) . . ?
C38 O15 Dy2 166.2(7) . . ?
Dy4 O6 Dy3 98.9(3) . . ?
C16 O6 Dy3 119.6(7) . . ?
C16 O6 Dy4 135.3(8) . . ?
C48 O19 Dy4 123.1(7) . . ?
C11 O5 Dy3 118.9(7) . . ?
C53 O23 Dy4 126.7(8) . . ?
C18 O7 Dy4 120.0(9) . . ?
C52 O22 Dy4 131.0(11) . . ?
C28 N8 N7 112.9(9) . . ?
N8 N7 Dy2 116.7(6) . . ?
C27 N7 Dy2 130.4(8) . . ?
C27 N7 N8 112.1(9) . . ?
O4 N3 Dy2 129.3(6) . . ?
C9 N3 Dy2 116.1(8) . . ?
C9 N3 O4 113.6(10) . . ?
C49 N15 O20 113.2(10) . . ?
O10 C21 C22 113.1(9) . . ?
O10 C21 C26 125.8(9) . . ?
C26 C21 C22 121.1(9) . . ?
O12 N9 Dy3 128.1(7) . . ?
C29 N9 Dy3 117.0(7) . . ?
C29 N9 O12 114.8(9) . . ?
C48 N14 N13 115.5(9) . . ?
C37 N10 N11 123.1(10) . . ?
C44 C45 C46 120.5(12) . . ?
C38 N11 N10 111.2(9) . . ?
C22 C23 C24 120.6(11) . . ?
C42 C43 C44 120.7(11) . . ?
C43 C42 C41 116.8(10) . . ?
O17 C42 C43 125.1(10) . . ?
O17 C42 C41 118.0(9) . . ?
O16 N12 C39 113.1(15) . . ?
C8 N2 N1 111.9(10) . . ?
O1 C1 C2 119.2(11) . . ?
C6 C1 O1 119.6(10) . . ?
C6 C1 C2 121.2(12) . . ?
N15 C49 C48 115.1(11) . . ?
N15 C49 C50 128.2(11) . . ?
C50 C49 C48 116.6(11) . . ?
C25 C24 C23 120.6(11) . . ?
O19 C48 N14 123.4(11) . . ?
O19 C48 C49 118.6(11) . . ?
N14 C48 C49 117.9(10) . . ?
N13 C47 C46 125.1(10) . . ?
C33 C32 C31 117.1(13) . . ?
O13 C32 C31 117.4(10) . . ?
O13 C32 C33 125.4(12) . . ?
N9 C29 C30 125.1(10) . . ?
N9 C29 C28 115.6(9) . . ?
C28 C29 C30 119.3(10) . . ?
N5 N4 Dy4 112.3(8) . . ?
C17 N4 Dy4 133.1(9) . . ?
C17 N4 N5 114.6(10) . . ?
C24 C25 C26 119.8(11) . . ?
Dy3 O17 Dy2 109.3(3) . . ?
C42 O17 Dy2 133.2(6) . . ?
C42 O17 Dy3 117.4(6) . . ?
O15 C38 N11 125.8(10) . . ?
O15 C38 C39 119.1(9) . . ?
N11 C38 C39 115.0(10) . . ?
N14 N13 Dy4 113.9(6) . . ?
C47 N13 Dy4 132.3(8) . . ?
C47 N13 N14 113.8(9) . . ?
N3 C9 C8 113.3(12) . . ?
N3 C9 C10 124.1(13) . . ?
C10 C9 C8 122.4(12) . . ?
C45 C44 C43 121.2(12) . . ?
O9 C22 C21 118.2(9) . . ?
O9 C22 C23 124.3(10) . . ?
C23 C22 C21 117.5(10) . . ?
C19 N6 O8 110.5(13) . . ?
C18 N5 N4 116.2(10) . . ?
C21 C26 C25 120.3(11) . . ?
C21 C26 C27 122.3(10) . . ?
C25 C26 C27 117.3(11) . . ?
C4 C3 C2 118.4(12) . . ?
O14 C31 C32 114.9(11) . . ?
O14 C31 C36 123.7(11) . . ?
C36 C31 C32 121.4(11) . . ?
C45 C46 C47 115.4(11) . . ?
C41 C46 C45 119.9(10) . . ?
C41 C46 C47 124.7(10) . . ?
C32 C33 C34 121.9(13) . . ?
O7 C18 N5 120.0(11) . . ?
O7 C18 C19 122.0(14) . . ?
N5 C18 C19 117.9(12) . . ?
O3 C8 N2 124.3(12) . . ?
O3 C8 C9 119.2(10) . . ?
N2 C8 C9 116.5(12) . . ?
C15 C14 C13 119.5(13) . . ?
O11 C28 C29 117.5(8) . . ?
N8 C28 O11 123.1(10) . . ?
N8 C28 C29 119.2(10) . . ?
N10 C37 C36 120.4(12) . . ?
N7 C27 C26 128.2(11) . . ?
O2 C6 C1 117.9(12) . . ?
O2 C6 C5 122.4(10) . . ?
C1 C6 C5 119.8(10) . . ?
O5 C11 C16 113.1(11) . . ?
O5 C11 C12 127.4(12) . . ?
C12 C11 C16 119.4(12) . . ?
N4 C17 C15 124.2(12) . . ?
C14 C15 C17 121.6(13) . . ?
C14 C15 C16 120.2(12) . . ?
C16 C15 C17 118.1(13) . . ?
C6 C5 C7 124.7(10) . . ?
C4 C5 C6 117.8(12) . . ?
C4 C5 C7 117.5(13) . . ?
O6 C16 C11 117.8(11) . . ?
O6 C16 C15 123.8(11) . . ?
C15 C16 C11 118.4(12) . . ?
N12 C39 C38 112.7(12) . . ?
N12 C39 C40 126.0(13) . . ?
C40 C39 C38 121.2(12) . . ?
N2 N1 Dy1 114.8(6) . . ?
C7 N1 Dy1 130.7(10) . . ?
C7 N1 N2 114.0(11) . . ?
N6 C19 C18 114.5(12) . . ?
N6 C19 C20 125.4(13) . . ?
C18 C19 C20 119.9(11) . . ?
C3 C2 C1 118.7(12) . . ?
N1 C7 C5 127.5(14) . . ?
C31 C36 C37 119.2(11) . . ?
C35 C36 C31 119.4(11) . . ?
C35 C36 C37 120.9(12) . . ?
Dy4 O13 Dy3 94.5(3) . . ?
C32 O13 Dy3 115.8(6) . . ?
C32 O13 Dy4 142.1(7) . . ?
C11 C12 C13 119.6(15) . . ?
O18 C41 C42 114.5(11) . . ?
O18 C41 C46 124.9(10) . . ?
C46 C41 C42 120.5(9) . . ?
C35 C34 C33 118.8(13) . . ?
C34 C35 C36 121.1(13) . . ?
C12 C13 C14 122.6(15) . . ?
C3 C4 C5 124.2(14) . . ?

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
Dy2 O3 C8 N2 -139.1(12) . . . . ?
Dy2 O3 C8 C9 39.9(15) . . . . ?
Dy2 O10 C21 C22 -153.5(8) . . . . ?
Dy2 O10 C21 C26 26.9(15) . . . . ?
Dy2 O11 C28 N8 -3.3(15) . . . . ?
Dy2 O11 C28 C29 172.2(8) . . . . ?
Dy2 O1 C1 C6 -144.4(9) 3_566 . . . ?
Dy2 O1 C1 C2 32.8(18) 3_566 . . . ?
Dy2 O15 C38 N11 -173(2) . . . . ?
Dy2 O15 C38 C39 9(4) . . . . ?
Dy2 N7 C27 C26 -5(2) . . . . ?
Dy2 N3 C9 C8 -7.0(16) . . . . ?
Dy2 N3 C9 C10 168.0(15) . . . . ?
Dy1 O2 C6 C1 1.2(13) 3_566 . . . ?
Dy1 O2 C6 C1 -153.7(8) . . . . ?
Dy1 O2 C6 C5 27.4(17) . . . . ?
Dy1 O2 C6 C5 -177.7(10) 3_566 . . . ?
Dy1 O3 C8 N2 -26.5(17) . . . . ?
Dy1 O3 C8 C9 152.5(10) . . . . ?
Dy1 O10 C21 C22 -4.6(11) . . . . ?
Dy1 O10 C21 C26 175.8(8) . . . . ?
Dy1 O1 C1 C6 1.8(14) 3_566 . . . ?
Dy1 O1 C1 C2 179.0(9) 3_566 . . . ?
Dy1 O9 C22 C21 1.9(14) . . . . ?
Dy1 O9 C22 C23 -176.3(10) . . . . ?
Dy1 N1 C7 C5 -8(3) . . . . ?
Dy3 O18 C41 C42 2.7(13) . . . . ?
Dy3 O18 C41 C46 179.2(10) . . . . ?
Dy3 O11 C28 N8 178.6(8) . . . . ?
Dy3 O11 C28 C29 -5.9(14) . . . . ?
Dy3 O14 C31 C32 -5.2(14) . . . . ?
Dy3 O14 C31 C36 172.2(9) . . . . ?
Dy3 O6 C16 C11 -14.4(15) . . . . ?
Dy3 O6 C16 C15 167.4(11) . . . . ?
Dy3 O5 C11 C16 12.3(15) . . . . ?
Dy3 O5 C11 C12 -170.8(14) . . . . ?
Dy3 N9 C29 C30 -173.5(13) . . . . ?
Dy3 N9 C29 C28 4.2(15) . . . . ?
Dy4 O18 C41 C42 167.4(8) . . . . ?
Dy4 O18 C41 C46 -16.2(19) . . . . ?
Dy4 O6 C16 C11 131.4(11) . . . . ?
Dy4 O6 C16 C15 -46.8(18) . . . . ?
Dy4 O19 C48 N14 -4.7(19) . . . . ?
Dy4 O19 C48 C49 176.0(8) . . . . ?
Dy4 O7 C18 N5 29.6(15) . . . . ?
Dy4 O7 C18 C19 -155.0(11) . . . . ?
Dy4 N4 N5 C18 -13.4(14) . . . . ?
Dy4 N4 C17 C15 10(2) . . . . ?
O2 C6 C5 C7 -3(2) . . . . ?
O2 C6 C5 C4 179.8(13) . . . . ?
O10 C21 C22 O9 1.9(14) . . . . ?
O10 C21 C22 C23 -179.9(10) . . . . ?
O10 C21 C26 C25 178.4(10) . . . . ?
O10 C21 C26 C27 -5.1(17) . . . . ?
O14 C31 C36 C37 -4(2) . . . . ?
O14 C31 C36 C35 -176.1(13) . . . . ?
O1 C1 C6 O2 -2.1(17) . . . . ?
O1 C1 C6 C5 176.9(11) . . . . ?
O1 C1 C2 C3 -177.9(14) . . . . ?
O15 C38 C39 N12 -120.1(14) . . . . ?
O15 C38 C39 C40 57(2) . . . . ?
O5 C11 C16 O6 1.3(18) . . . . ?
O5 C11 C16 C15 179.6(12) . . . . ?
O5 C11 C12 C13 177.1(18) . . . . ?
O7 C18 C19 N6 -141.1(16) . . . . ?
O7 C18 C19 C20 34(2) . . . . ?
N8 N7 C27 C26 -173.9(12) . . . . ?
N7 N8 C28 O11 0.4(16) . . . . ?
N7 N8 C28 C29 -175.1(10) . . . . ?
O20 N15 C49 C48 179.8(10) . . . . ?
O20 N15 C49 C50 3(2) . . . . ?
O4 N3 C9 C8 -176.5(11) . . . . ?
O4 N3 C9 C10 -2(2) . . . . ?
N3 C9 C8 O3 -20(2) . . . . ?
N3 C9 C8 N2 159.1(13) . . . . ?
N15 C49 C48 O19 167.5(13) . . . . ?
N15 C49 C48 N14 -11.8(18) . . . . ?
C21 C26 C27 N7 -4(2) . . . . ?
O12 N9 C29 C30 5(2) . . . . ?
O12 N9 C29 C28 -177.7(11) . . . . ?
N9 C29 C28 O11 0.4(17) . . . . ?
N9 C29 C28 N8 176.1(12) . . . . ?
N10 N11 C38 O15 2(2) . . . . ?
N10 N11 C38 C39 -179.6(12) . . . . ?
N10 C37 C36 C31 2(2) . . . . ?
N10 C37 C36 C35 174.4(14) . . . . ?
C45 C46 C41 O18 179.6(12) . . . . ?
C45 C46 C41 C42 -4(2) . . . . ?
N11 N10 C37 C36 -178.8(12) . . . . ?
N11 C38 C39 N12 61.8(18) . . . . ?
N11 C38 C39 C40 -120.9(15) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C43 C42 O17 Dy2 -8.3(18) . . . . ?
C43 C42 O17 Dy3 174.0(11) . . . . ?
C43 C42 C41 O18 -177.2(11) . . . . ?
C43 C42 C41 C46 6.1(18) . . . . ?
C42 C43 C44 C45 6(2) . . . . ?
N2 N1 C7 C5 -179.7(15) . . . . ?
C1 C6 C5 C7 178.3(14) . . . . ?
C1 C6 C5 C4 1(2) . . . . ?
C24 C23 C22 O9 -179.9(13) . . . . ?
C24 C23 C22 C21 2(2) . . . . ?
C24 C25 C26 C21 1(2) . . . . ?
C24 C25 C26 C27 -175.9(13) . . . . ?
C48 N14 N13 Dy4 0.0(13) . . . . ?
C48 N14 N13 C47 -177.9(12) . . . . ?
C50 C49 C48 O19 -15.5(19) . . . . ?
C50 C49 C48 N14 165.2(13) . . . . ?
C47 C46 C41 O18 -3(2) . . . . ?
C47 C46 C41 C42 173.7(12) . . . . ?
C32 C31 C36 C37 173.1(12) . . . . ?
C32 C31 C36 C35 1(2) . . . . ?
C32 C33 C34 C35 -7(2) . . . . ?
N4 N5 C18 O7 -8.9(18) . . . . ?
N4 N5 C18 C19 175.5(12) . . . . ?
N4 C17 C15 C14 -165.3(17) . . . . ?
N4 C17 C15 C16 17(2) . . . . ?
C25 C26 C27 N7 172.4(13) . . . . ?
C30 C29 C28 O11 178.3(13) . . . . ?
C30 C29 C28 N8 -6.0(19) . . . . ?
O17 C42 C41 O18 1.0(15) . . . . ?
O17 C42 C41 C46 -175.7(11) . . . . ?
N13 N14 C48 O19 2.9(19) . . . . ?
N13 N14 C48 C49 -177.7(11) . . . . ?
N13 C47 C46 C45 -175.7(14) . . . . ?
N13 C47 C46 C41 6(2) . . . . ?
C44 C45 C46 C47 -175.3(14) . . . . ?
C44 C45 C46 C41 3(2) . . . . ?
C44 C43 C42 O17 175.2(13) . . . . ?
C44 C43 C42 C41 -7(2) . . . . ?
C22 C21 C26 C25 -1.1(17) . . . . ?
C22 C21 C26 C27 175.4(11) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
N5 N4 C17 C15 -171.7(14) . . . . ?
N5 C18 C19 N6 34(2) . . . . ?
N5 C18 C19 C20 -150.5(17) . . . . ?
C26 C21 C22 O9 -178.5(10) . . . . ?
C26 C21 C22 C23 -0.3(17) . . . . ?
C31 C32 C33 C34 2(2) . . . . ?
C31 C32 O13 Dy3 4.0(13) . . . . ?
C31 C32 O13 Dy4 -135.8(10) . . . . ?
C31 C36 C35 C34 -6(2) . . . . ?
C46 C45 C44 C43 -3(2) . . . . ?
C46 C47 N13 Dy4 5(2) . . . . ?
C46 C47 N13 N14 -177.6(12) . . . . ?
C33 C32 C31 O14 177.9(11) . . . . ?
C33 C32 C31 C36 0.4(18) . . . . ?
C33 C32 O13 Dy3 -173.3(11) . . . . ?
C33 C32 O13 Dy4 47(2) . . . . ?
C33 C34 C35 C36 8(2) . . . . ?
C8 N2 N1 Dy1 10.7(15) . . . . ?
C8 N2 N1 C7 -176.1(14) . . . . ?
C14 C15 C16 O6 179.3(15) . . . . ?
C14 C15 C16 C11 1(2) . . . . ?
C28 N8 N7 Dy2 2.2(13) . . . . ?
C28 N8 N7 C27 173.2(11) . . . . ?
C37 N10 N11 C38 -169.9(13) . . . . ?
C37 C36 C35 C34 -177.5(15) . . . . ?
C6 C1 C2 C3 -1(2) . . . . ?
C6 C5 C7 N1 -6(3) . . . . ?
C6 C5 C4 C3 -1(3) . . . . ?
C11 C12 C13 C14 7(3) . . . . ?
C17 N4 N5 C18 167.6(13) . . . . ?
C17 C15 C16 O6 -3(2) . . . . ?
C17 C15 C16 C11 178.6(13) . . . . ?
C15 C14 C13 C12 -3(3) . . . . ?
C16 C11 C12 C13 -6(3) . . . . ?
N1 N2 C8 O3 9.9(19) . . . . ?
N1 N2 C8 C9 -169.1(12) . . . . ?
C2 C1 C6 O2 -179.2(11) . . . . ?
C2 C1 C6 C5 -0.2(19) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C7 C5 C4 C3 -178.2(18) . . . . ?
O13 C32 C31 O14 0.3(16) . . . . ?
O13 C32 C31 C36 -177.2(11) . . . . ?
O13 C32 C33 C34 179.7(13) . . . . ?
C12 C11 C16 O6 -175.9(14) . . . . ?
C12 C11 C16 C15 2(2) . . . . ?
C41 C42 O17 Dy2 173.7(7) . . . . ?
C41 C42 O17 Dy3 -4.1(13) . . . . ?
O16 N12 C39 C38 -178.5(13) . . . . ?
O16 N12 C39 C40 4(2) . . . . ?
C13 C14 C15 C17 -178.1(18) . . . . ?
C13 C14 C15 C16 -1(3) . . . . ?
C4 C3 C2 C1 1(3) . . . . ?
C4 C5 C7 N1 171.5(17) . . . . ?
O8 N6 C19 C18 -176.2(15) . . . . ?
O8 N6 C19 C20 9(3) . . . . ?
C10 C9 C8 O3 164.9(16) . . . . ?
C10 C9 C8 N2 -16(2) . . . . ?

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1993429'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C106 H110 Gd8 N30 O46, 6(C H4 O)'
_chemical_formula_sum            'C112 H134 Gd8 N30 O52'
_chemical_formula_weight         3990.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.5068(8)
_cell_length_b                   17.0170(11)
_cell_length_c                   44.979(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.068(2)
_cell_angle_gamma                90
_cell_volume                     11075.7(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9288
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.646
_cell_measurement_theta_min      2.561
_shelx_estimated_absorpt_T_max   0.728
_shelx_estimated_absorpt_T_min   0.572
_exptl_absorpt_coefficient_mu    2.419
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0835 before and 0.0579 after correction.
The Ratio of minimum to maximum transmission is 0.8471.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            88240
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.235
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13734
_reflns_number_total             21409
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.117
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         21409
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²+4.1868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1607
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O23-H23
 0.87 with sigma of 0.01
 O22-H22
 0.87 with sigma of 0.01
 H24A-H20
 2.2 with sigma of 0.02
 N12-O16
 1.4 with sigma of 0.02
 O21-H21
 0.87 with sigma of 0.01
 C53-H23
 1.901033 with sigma of 0.02
 Gd4-H23
 3.07179 with sigma of 0.02
 C52-H22
 1.921384 with sigma of 0.02
 Gd1-H22
 3.052046 with sigma of 0.02
 C51-H21
 1.971345 with sigma of 0.02
 Gd1-H21
 2.913531 with sigma of 0.02
3. Rigid bond restraints
 O16, N12, C39, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C55, O25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C39 \\sim N12 \\sim O16: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C40 \\sim C39 \\sim N12 \\sim O16 \\sim C38: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O16 \\sim N12 \\sim C39: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O21 \\sim C51: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(N12) \\sim Ueq, Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C51) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N14(H14), C43(H43), C17(H17), C13(H13), C2(H2A), C33(H33), C47(H47),
 C3(H3), C45(H45), C27(H27), C44(H44), C23(H23A), C35(H35), C7(H7), C15(H15),
 C24(H24), N5(H5), C14(H14A), C37(H37), C34(H34), C4(H4A), C25(H25)
5.b Tetrahedral OH refined with riding coordinates:
 O16(H16)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C30(H30A,H30B,
 H30C), C40(H40A,H40B,H40C), C54(H54A,H54B,H54C), C52(H52A,H52B,H52C), C51(H51A,
 H51B,H51C), C10(H10A,H10B,H10C), C55(H55A,H55B,H55C)
5.d Idealised tetrahedral OH refined as rotating group:
 O12(H12), O8(H8), O20(H20), O25(H25A), O4(H4), O24(H24A)
;
_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
Gd4 Gd -0.01513(2) 0.58434(2) 0.47474(2) 0.02916(11) Uani 1 1 d D . . . .
Gd2 Gd 0.17404(2) 0.72900(2) 0.34405(2) 0.03083(11) Uani 1 1 d . . . . .
Gd3 Gd 0.01322(2) 0.65193(2) 0.40153(2) 0.03049(11) Uani 1 1 d . . . . .
Gd1 Gd 0.40129(2) 0.77995(2) 0.32960(2) 0.03328(11) Uani 1 1 d D . . . .
O2 O 0.2535(3) 0.8315(3) 0.32340(11) 0.0373(13) Uani 1 1 d . . . . .
O17 O -0.1048(3) 0.6250(3) 0.43102(10) 0.0374(13) Uani 1 1 d . . . . .
O9 O -0.0655(3) 0.4483(3) 0.56644(10) 0.0339(12) Uani 1 1 d . . . . .
O19 O 0.0225(3) 0.7052(3) 0.35454(11) 0.0368(13) Uani 1 1 d . . . . .
O1 O 0.1177(4) 0.8527(3) 0.35655(11) 0.0428(14) Uani 1 1 d . . . . .
O6 O 0.3193(3) 0.7349(3) 0.36897(11) 0.0383(13) Uani 1 1 d . . . . .
O10 O -0.0267(3) 0.5481(3) 0.52398(10) 0.0324(12) Uani 1 1 d . . . . .
O21 O 0.4820(4) 0.6571(4) 0.33307(14) 0.0689(17) Uani 1 1 d D U . . .
H21 H 0.467(5) 0.621(3) 0.3457(17) 0.103 Uiso 1 1 d DR . . . .
O23 O 0.1441(3) 0.5887(3) 0.49693(11) 0.0390(13) Uani 1 1 d D . . . .
H23 H 0.175(2) 0.5461(10) 0.5026(12) 0.059 Uiso 1 1 d DR . . . .
O18 O -0.1661(3) 0.5469(3) 0.47625(11) 0.0391(13) Uani 1 1 d . . . . .
O3 O 0.4600(4) 0.7535(3) 0.28136(12) 0.0473(15) Uani 1 1 d . . . . .
O12 O -0.0065(3) 0.8652(3) 0.39057(12) 0.0445(15) Uani 1 1 d . . . . .
H12 H 0.020742 0.853657 0.375281 0.067 Uiso 1 1 calc GR . . . .
O22 O 0.4072(4) 0.9069(3) 0.35595(13) 0.0504(15) Uani 1 1 d D . . . .
H22 H 0.443(5) 0.945(2) 0.3513(13) 0.076 Uiso 1 1 d DR . . . .
O15 O -0.0132(4) 0.5381(3) 0.37274(11) 0.0468(14) Uani 1 1 d . . . . .
O8 O 0.8434(4) 0.9075(4) 0.35887(14) 0.0650(19) Uani 1 1 d . . . . .
H8 H 0.859354 0.896495 0.341768 0.098 Uiso 1 1 calc GR . . . .
N9 N 0.0039(4) 0.8038(4) 0.41112(14) 0.0373(16) Uani 1 1 d . . . . .
O14 O 0.1599(4) 0.6009(3) 0.33087(12) 0.0494(15) Uani 1 1 d . . . . .
N2 N 0.4450(4) 0.8829(5) 0.26839(15) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.459301 0.922571 0.257073 0.068 Uiso 1 1 calc R . . . .
O13 O 0.2880(3) 0.6903(3) 0.30945(12) 0.0446(14) Uani 1 1 d . . . . .
N4 N 0.5072(4) 0.7762(4) 0.37774(14) 0.0432(18) Uani 1 1 d . . . . .
O5 O 0.1677(3) 0.6814(3) 0.39258(10) 0.0325(12) Uani 1 1 d . . . . .
N7 N -0.0458(5) 0.7061(4) 0.50155(15) 0.0463(18) Uani 1 1 d . . . . .
N14 N -0.1359(4) 0.7106(4) 0.34366(14) 0.0398(17) Uani 1 1 d . . . . .
H14 H -0.184937 0.721344 0.331716 0.048 Uiso 1 1 calc R . . . .
C48 C -0.0519(5) 0.7215(4) 0.33681(16) 0.0345(18) Uani 1 1 d . . . . .
N13 N -0.1395(4) 0.6797(4) 0.37229(13) 0.0361(16) Uani 1 1 d . . . . .
N10 N 0.0747(5) 0.4741(4) 0.33202(14) 0.0484(19) Uani 1 1 d . . . . .
O20 O 0.0579(4) 0.7874(4) 0.27253(13) 0.071(2) Uani 1 1 d . . . . .
H20 H 0.107209 0.770830 0.266054 0.107 Uiso 1 1 calc DGR . . . .
C42 C -0.2271(5) 0.5635(5) 0.45316(17) 0.040(2) Uani 1 1 d . . . . .
O25 O -0.3216(4) 0.8522(6) 0.43108(19) 0.104(3) Uani 1 1 d . U . . .
H25A H -0.313017 0.900647 0.433625 0.156 Uiso 1 1 calc GR . . . .
C20 C 0.7023(6) 0.9315(6) 0.3167(2) 0.078(3) Uani 1 1 d . . . . .
H20A H 0.710860 0.986641 0.322445 0.117 Uiso 1 1 calc GR . . . .
H20B H 0.645666 0.926120 0.303583 0.117 Uiso 1 1 calc GR . . . .
H20C H 0.755315 0.913844 0.306060 0.117 Uiso 1 1 calc GR . . . .
C43 C -0.3200(5) 0.5414(6) 0.45255(19) 0.054(2) Uani 1 1 d . . . . .
H43 H -0.343248 0.513529 0.468717 0.065 Uiso 1 1 calc R . . . .
N8 N -0.0411(5) 0.7759(4) 0.48505(16) 0.054(2) Uani 1 1 d . . . . .
C41 C -0.1945(5) 0.6040(4) 0.42831(17) 0.0341(18) Uani 1 1 d . . . . .
N1 N 0.3824(4) 0.8889(4) 0.29024(14) 0.0419(17) Uani 1 1 d . . . . .
C21 C -0.0800(5) 0.5750(5) 0.54556(16) 0.040(2) Uani 1 1 d . . . . .
N11 N 0.0012(5) 0.4302(5) 0.34201(15) 0.060(2) Uani 1 1 d . . . . .
O4 O 0.6100(7) 0.8365(6) 0.2014(2) 0.136(4) Uani 1 1 d . U . . .
H4 H 0.589537 0.843459 0.183633 0.204 Uiso 1 1 calc GR . . . .
N15 N 0.0487(5) 0.7570(4) 0.30111(14) 0.0427(17) Uani 1 1 d . . . . .
C11 C 0.3303(6) 0.7105(5) 0.39711(17) 0.042(2) Uani 1 1 d . . . . .
N6 N 0.7609(5) 0.8670(5) 0.36401(16) 0.056(2) Uani 1 1 d . . . . .
C1 C 0.1456(5) 0.9176(4) 0.34195(18) 0.0380(19) Uani 1 1 d . . . . .
C17 C 0.4959(6) 0.7500(5) 0.40451(19) 0.049(2) Uani 1 1 d . . . . .
H17 H 0.546504 0.755454 0.418958 0.059 Uiso 1 1 calc R . . . .
C16 C 0.4129(6) 0.7134(5) 0.41415(17) 0.045(2) Uani 1 1 d . . . . .
C12 C 0.2485(5) 0.6799(5) 0.40952(17) 0.0379(19) Uani 1 1 d . . . . .
C13 C 0.2547(6) 0.6534(5) 0.43814(18) 0.054(2) Uani 1 1 d . . . . .
H13 H 0.201079 0.633960 0.446620 0.065 Uiso 1 1 calc R . . . .
C2 C 0.1089(6) 0.9903(5) 0.3429(2) 0.058(3) Uani 1 1 d . . . . .
H2A H 0.058573 0.999911 0.354828 0.069 Uiso 1 1 calc R . . . .
C33 C 0.3406(6) 0.5845(6) 0.28037(19) 0.053(2) Uani 1 1 d . . . . .
H33 H 0.387203 0.615979 0.272523 0.064 Uiso 1 1 calc R . . . .
C50 C -0.1178(6) 0.7762(6) 0.28611(19) 0.070(3) Uani 1 1 d . . . . .
H50A H -0.169959 0.741352 0.289379 0.104 Uiso 1 1 calc GR . . . .
H50B H -0.101198 0.771101 0.265460 0.104 Uiso 1 1 calc GR . . . .
H50C H -0.135367 0.830674 0.289919 0.104 Uiso 1 1 calc GR . . . .
C22 C -0.0995(5) 0.5211(4) 0.56774(16) 0.0320(17) Uani 1 1 d . . . . .
C19 C 0.6947(5) 0.8817(5) 0.34423(19) 0.042(2) Uani 1 1 d . . . . .
C47 C -0.2230(5) 0.6608(5) 0.37732(17) 0.042(2) Uani 1 1 d . . . . .
H47 H -0.269431 0.671944 0.361940 0.050 Uiso 1 1 calc R . . . .
O11 O 0.0393(3) 0.6998(3) 0.45270(11) 0.0363(13) Uani 1 1 d . . . . .
C6 C 0.2209(5) 0.9037(5) 0.32421(16) 0.0366(19) Uani 1 1 d . . . . .
C31 C 0.2144(5) 0.5679(5) 0.31175(18) 0.044(2) Uani 1 1 d . . . . .
C53 C 0.1759(6) 0.6504(5) 0.51566(19) 0.057(3) Uani 1 1 d D . . . .
H53A H 0.178503 0.698936 0.504029 0.086 Uiso 1 1 calc GR . . . .
H53B H 0.237781 0.637778 0.524538 0.086 Uiso 1 1 calc GR . . . .
H53C H 0.133625 0.657526 0.531498 0.086 Uiso 1 1 calc GR . . . .
C3 C 0.1442(7) 1.0512(6) 0.3265(2) 0.068(3) Uani 1 1 d . . . . .
H3 H 0.117076 1.101893 0.327356 0.082 Uiso 1 1 calc R . . . .
C32 C 0.2838(5) 0.6157(5) 0.30015(17) 0.0336(18) Uani 1 1 d . . . . .
C45 C -0.3477(6) 0.6018(6) 0.4044(2) 0.057(3) Uani 1 1 d . . . . .
H45 H -0.389341 0.615943 0.388045 0.068 Uiso 1 1 calc R . . . .
C27 C -0.0902(6) 0.7131(5) 0.52506(18) 0.050(2) Uani 1 1 d . . . . .
H27 H -0.112913 0.764097 0.529058 0.060 Uiso 1 1 calc R . . . .
C44 C -0.3790(6) 0.5618(6) 0.4269(2) 0.065(3) Uani 1 1 d . . . . .
H44 H -0.442083 0.546356 0.425898 0.078 Uiso 1 1 calc R . . . .
C5 C 0.2562(6) 0.9642(5) 0.30796(19) 0.047(2) Uani 1 1 d . . . . .
C18 C 0.6084(5) 0.8418(5) 0.34852(19) 0.042(2) Uani 1 1 d . . . . .
C38 C -0.0387(7) 0.4698(6) 0.36261(19) 0.066(3) Uani 1 1 d . U . . .
C39 C -0.1213(8) 0.4340(7) 0.3743(2) 0.093(3) Uani 1 1 d . U . . .
C49 C -0.0364(6) 0.7537(5) 0.30697(17) 0.041(2) Uani 1 1 d . . . . .
C23 C -0.1548(6) 0.5432(5) 0.58946(18) 0.050(2) Uani 1 1 d . . . . .
H23A H -0.170578 0.506304 0.604122 0.060 Uiso 1 1 calc R . . . .
C35 C 0.2607(6) 0.4579(5) 0.2818(2) 0.056(2) Uani 1 1 d . . . . .
H35 H 0.252245 0.405129 0.275240 0.067 Uiso 1 1 calc R . . . .
C26 C -0.1099(6) 0.6519(5) 0.54632(19) 0.049(2) Uani 1 1 d . . . . .
C7 C 0.3322(6) 0.9498(5) 0.28853(18) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.344163 0.988260 0.273977 0.055 Uiso 1 1 calc R . . . .
C30 C -0.0204(9) 0.9143(6) 0.4470(2) 0.095(4) Uani 1 1 d . . . . .
H30A H 0.014924 0.949420 0.434743 0.143 Uiso 1 1 calc GR . . . .
H30B H -0.000229 0.921628 0.468035 0.143 Uiso 1 1 calc GR . . . .
H30C H -0.086348 0.926593 0.443821 0.143 Uiso 1 1 calc GR . . . .
C15 C 0.4168(6) 0.6857(6) 0.44422(18) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.472955 0.689107 0.456346 0.072 Uiso 1 1 calc R . . . .
C46 C -0.2535(5) 0.6239(5) 0.40430(18) 0.042(2) Uani 1 1 d . . . . .
C36 C 0.2019(6) 0.4901(5) 0.30247(19) 0.043(2) Uani 1 1 d . . . . .
C24 C -0.1890(7) 0.6209(6) 0.5902(2) 0.070(3) Uani 1 1 d . . . . .
H24 H -0.228747 0.635814 0.605172 0.084 Uiso 1 1 calc R . . . .
C29 C -0.0041(6) 0.8299(5) 0.4381(2) 0.051(2) Uani 1 1 d . . . . .
C40 C -0.1322(7) 0.4284(6) 0.4056(2) 0.081(3) Uani 1 1 d . U . . .
H40A H -0.128920 0.373089 0.411699 0.122 Uiso 1 1 calc GR . . . .
H40B H -0.192363 0.450115 0.409939 0.122 Uiso 1 1 calc GR . . . .
H40C H -0.082905 0.458011 0.416562 0.122 Uiso 1 1 calc GR . . . .
C54 C 0.2392(10) 0.7380(7) 0.2295(2) 0.111(5) Uani 1 1 d . U . . .
H54A H 0.186753 0.748040 0.215101 0.166 Uiso 1 1 calc GR . . . .
H54B H 0.246330 0.681288 0.232612 0.166 Uiso 1 1 calc GR . . . .
H54C H 0.295706 0.759427 0.221924 0.166 Uiso 1 1 calc GR . . . .
C52 C 0.3623(7) 0.9259(6) 0.3823(2) 0.069(3) Uani 1 1 d D . . . .
H52A H 0.324848 0.973358 0.378769 0.103 Uiso 1 1 calc GR . . . .
H52B H 0.408945 0.935267 0.398756 0.103 Uiso 1 1 calc GR . . . .
H52C H 0.322463 0.882170 0.387382 0.103 Uiso 1 1 calc GR . . . .
N5 N 0.5929(4) 0.8131(4) 0.37499(15) 0.0484(19) Uani 1 1 d . . . . .
H5 H 0.634322 0.816787 0.390189 0.058 Uiso 1 1 calc R . . . .
O7 O 0.5515(4) 0.8325(3) 0.32669(12) 0.0456(14) Uani 1 1 d . . . . .
N3 N 0.5380(6) 0.8448(5) 0.22025(17) 0.076(3) Uani 1 1 d . . . . .
C14 C 0.3406(6) 0.6545(6) 0.4555(2) 0.069(3) Uani 1 1 d . . . . .
H14A H 0.344667 0.633324 0.475123 0.082 Uiso 1 1 calc R . . . .
C37 C 0.1298(6) 0.4434(5) 0.31310(18) 0.052(2) Uani 1 1 d . . . . .
H37 H 0.121498 0.390552 0.306609 0.063 Uiso 1 1 calc R . . . .
C8 C 0.4818(6) 0.8105(6) 0.26609(18) 0.051(2) Uani 1 1 d . . . . .
C9 C 0.5493(7) 0.8021(7) 0.2431(2) 0.076(3) Uani 1 1 d . . . . .
C51 C 0.5655(6) 0.6213(7) 0.3172(2) 0.0764(18) Uani 1 1 d D U . . .
H51A H 0.542361 0.594737 0.298811 0.115 Uiso 1 1 calc GR . . . .
H51B H 0.598168 0.583272 0.330497 0.115 Uiso 1 1 calc GR . . . .
H51C H 0.607959 0.663413 0.312372 0.115 Uiso 1 1 calc GR . . . .
C34 C 0.3297(5) 0.5027(6) 0.27128(18) 0.051(2) Uani 1 1 d . . . . .
H34 H 0.370623 0.480365 0.258013 0.061 Uiso 1 1 calc R . . . .
C4 C 0.2139(7) 1.0408(6) 0.3099(2) 0.066(3) Uani 1 1 d . . . . .
H4A H 0.236713 1.083704 0.299036 0.079 Uiso 1 1 calc R . . . .
C28 C -0.0009(6) 0.7644(5) 0.46060(19) 0.048(2) Uani 1 1 d . . . . .
C25 C -0.1651(7) 0.6743(6) 0.5696(2) 0.071(3) Uani 1 1 d . . . . .
H25 H -0.185563 0.727108 0.570930 0.086 Uiso 1 1 calc R . . . .
C10 C 0.6256(10) 0.7376(8) 0.2481(3) 0.148(6) Uani 1 1 d . U . . .
H10A H 0.614469 0.695644 0.233399 0.223 Uiso 1 1 calc GR . . . .
H10B H 0.623661 0.715731 0.268241 0.223 Uiso 1 1 calc GR . . . .
H10C H 0.686427 0.761022 0.245917 0.223 Uiso 1 1 calc GR . . . .
N12 N -0.1859(8) 0.4250(8) 0.3523(3) 0.143(3) Uani 1 1 d D U . . .
C55 C -0.2343(9) 0.8096(12) 0.4387(3) 0.184(9) Uani 1 1 d . U . . .
H55A H -0.191745 0.818036 0.423056 0.276 Uiso 1 1 calc GR . . . .
H55B H -0.247110 0.753351 0.440491 0.276 Uiso 1 1 calc GR . . . .
H55C H -0.206104 0.829298 0.457747 0.276 Uiso 1 1 calc GR . . . .
O16 O -0.2692(8) 0.3966(9) 0.3614(3) 0.222(5) Uani 1 1 d D U . . .
H16 H -0.260625 0.352542 0.369598 0.333 Uiso 1 1 calc R . . . .
O24 O 0.2226(9) 0.7763(5) 0.2582(2) 0.142(4) Uani 1 1 d . . . . .
H24A H 0.241179 0.823043 0.257935 0.213 Uiso 1 1 calc DGR . . . .


_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
Gd4 Gd4 3.6682(7) 3_566 ?
Gd4 Gd3 3.5396(5) . ?
Gd4 O17 2.382(5) . ?
Gd4 O9 2.327(4) 3_566 ?
Gd4 O10 2.333(5) 3_566 ?
Gd4 O10 2.317(4) . ?
Gd4 O23 2.452(5) . ?
Gd4 O18 2.286(5) . ?
Gd4 N7 2.454(7) . ?
Gd4 O11 2.362(5) . ?
Gd2 Gd3 3.8344(5) . ?
Gd2 Gd1 3.5136(5) . ?
Gd2 O2 2.321(5) . ?
Gd2 O19 2.317(5) . ?
Gd2 O1 2.342(5) . ?
Gd2 O6 2.318(5) . ?
Gd2 O14 2.264(6) . ?
Gd2 O13 2.440(5) . ?
Gd2 O5 2.336(5) . ?
Gd2 N15 2.601(7) . ?
Gd3 O17 2.285(5) . ?
Gd3 O9 2.325(5) 3_566 ?
Gd3 O19 2.312(5) . ?
Gd3 O15 2.346(6) . ?
Gd3 N9 2.625(7) . ?
Gd3 O5 2.359(5) . ?
Gd3 N13 2.539(6) . ?
Gd3 O11 2.446(5) . ?
Gd1 O2 2.314(5) . ?
Gd1 O6 2.332(5) . ?
Gd1 O21 2.396(6) . ?
Gd1 O3 2.429(5) . ?
Gd1 O22 2.463(6) . ?
Gd1 O13 2.375(5) . ?
Gd1 N4 2.566(7) . ?
Gd1 N1 2.565(6) . ?
Gd1 O7 2.368(5) . ?
O2 C6 1.318(9) . ?
O17 C41 1.348(8) . ?
O9 C22 1.335(8) . ?
O19 C48 1.324(9) . ?
O1 C1 1.361(8) . ?
O6 C11 1.331(9) . ?
O10 C21 1.362(8) . ?
O21 C51 1.572(10) . ?
O23 C53 1.403(9) . ?
O18 C42 1.346(9) . ?
O3 C8 1.242(10) . ?
O12 N9 1.396(7) . ?
O22 C52 1.428(10) . ?
O15 C38 1.294(10) . ?
O8 N6 1.413(8) . ?
N9 C29 1.305(10) . ?
O14 C31 1.333(9) . ?
N2 N1 1.388(8) . ?
N2 C8 1.349(11) . ?
O13 C32 1.336(9) . ?
N4 C17 1.306(9) . ?
N4 N5 1.405(8) . ?
O5 C12 1.351(9) . ?
N7 N8 1.405(9) . ?
N7 C27 1.282(9) . ?
N14 C48 1.291(9) . ?
N14 N13 1.396(8) . ?
C48 C49 1.482(10) . ?
N13 C47 1.289(9) . ?
N10 N11 1.403(9) . ?
N10 C37 1.316(10) . ?
O20 N15 1.401(8) . ?
C42 C43 1.398(11) . ?
C42 C41 1.421(10) . ?
O25 C55 1.478(14) . ?
C20 C19 1.512(11) . ?
C43 C44 1.432(12) . ?
N8 C28 1.295(10) . ?
C41 C46 1.371(11) . ?
N1 C7 1.265(10) . ?
C21 C22 1.399(10) . ?
C21 C26 1.381(11) . ?
N11 C38 1.312(11) . ?
O4 N3 1.399(9) . ?
N15 C49 1.281(9) . ?
C11 C16 1.376(11) . ?
C11 C12 1.444(10) . ?
N6 C19 1.287(9) . ?
C1 C2 1.348(11) . ?
C1 C6 1.418(10) . ?
C17 C16 1.448(11) . ?
C16 C15 1.430(10) . ?
C12 C13 1.361(10) . ?
C13 C14 1.424(12) . ?
C2 C3 1.392(11) . ?
C33 C32 1.363(10) . ?
C33 C34 1.456(12) . ?
C50 C49 1.505(11) . ?
C22 C23 1.361(10) . ?
C19 C18 1.449(11) . ?
C47 C46 1.463(10) . ?
O11 C28 1.305(10) . ?
C6 C5 1.383(10) . ?
C31 C32 1.423(10) . ?
C31 C36 1.395(11) . ?
C3 C4 1.312(11) . ?
C45 C44 1.323(11) . ?
C45 C46 1.419(10) . ?
C27 C26 1.455(11) . ?
C5 C7 1.476(11) . ?
C5 C4 1.445(11) . ?
C18 N5 1.321(9) . ?
C18 O7 1.247(9) . ?
C38 C39 1.476(12) . ?
C39 C40 1.429(12) . ?
C39 N12 1.324(15) . ?
C23 C24 1.413(12) . ?
C35 C36 1.416(11) . ?
C35 C34 1.370(11) . ?
C26 C25 1.416(11) . ?
C30 C29 1.515(12) . ?
C15 C14 1.356(11) . ?
C36 C37 1.423(11) . ?
C24 C25 1.360(12) . ?
C29 C28 1.504(11) . ?
C54 O24 1.478(13) . ?
N3 C9 1.261(11) . ?
C8 C9 1.480(11) . ?
C9 C10 1.563(14) . ?
N12 O16 1.391(11) . ?

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
Gd3 Gd4 Gd4 144.483(17) . 3_566 ?
O17 Gd4 Gd4 140.64(13) . 3_566 ?
O17 Gd4 Gd3 39.67(11) . . ?
O17 Gd4 O23 140.41(16) . . ?
O17 Gd4 N7 93.0(2) . . ?
O9 Gd4 Gd4 105.14(12) 3_566 3_566 ?
O9 Gd4 Gd3 40.45(12) 3_566 . ?
O9 Gd4 O17 71.84(16) 3_566 . ?
O9 Gd4 O10 69.17(16) 3_566 3_566 ?
O9 Gd4 O23 79.57(17) 3_566 . ?
O9 Gd4 N7 135.4(2) 3_566 . ?
O9 Gd4 O11 70.30(18) 3_566 . ?
O10 Gd4 Gd4 38.08(12) . 3_566 ?
O10 Gd4 Gd4 37.76(11) 3_566 3_566 ?
O10 Gd4 Gd3 106.83(11) 3_566 . ?
O10 Gd4 Gd3 175.62(12) . . ?
O10 Gd4 O17 142.59(16) . . ?
O10 Gd4 O17 115.26(17) 3_566 . ?
O10 Gd4 O9 140.51(17) . 3_566 ?
O10 Gd4 O10 75.85(17) . 3_566 ?
O10 Gd4 O23 77.50(17) 3_566 . ?
O10 Gd4 O23 75.46(16) . . ?
O10 Gd4 N7 149.23(19) 3_566 . ?
O10 Gd4 N7 74.16(19) . . ?
O10 Gd4 O11 136.04(17) 3_566 . ?
O10 Gd4 O11 132.21(17) . . ?
O23 Gd4 Gd4 72.77(12) . 3_566 ?
O23 Gd4 Gd3 101.57(11) . . ?
O23 Gd4 N7 88.4(2) . . ?
O18 Gd4 Gd4 80.59(13) . 3_566 ?
O18 Gd4 Gd3 107.03(12) . . ?
O18 Gd4 O17 68.74(17) . . ?
O18 Gd4 O9 119.59(18) . 3_566 ?
O18 Gd4 O10 88.75(18) . 3_566 ?
O18 Gd4 O10 76.29(17) . . ?
O18 Gd4 O23 150.84(17) . . ?
O18 Gd4 N7 90.7(2) . . ?
O18 Gd4 O11 126.42(18) . . ?
N7 Gd4 Gd4 111.97(15) . 3_566 ?
N7 Gd4 Gd3 102.71(15) . . ?
O11 Gd4 Gd4 151.90(12) . 3_566 ?
O11 Gd4 Gd3 43.52(12) . . ?
O11 Gd4 O17 65.86(17) . . ?
O11 Gd4 O23 79.16(17) . . ?
O11 Gd4 N7 65.25(19) . . ?
Gd1 Gd2 Gd3 146.391(14) . . ?
O2 Gd2 Gd3 150.49(13) . . ?
O2 Gd2 Gd1 40.64(12) . . ?
O2 Gd2 O1 67.19(17) . . ?
O2 Gd2 O13 64.48(18) . . ?
O2 Gd2 O5 133.46(17) . . ?
O2 Gd2 N15 84.63(19) . . ?
O19 Gd2 Gd3 34.04(12) . . ?
O19 Gd2 Gd1 175.68(13) . . ?
O19 Gd2 O2 135.93(17) . . ?
O19 Gd2 O1 75.85(18) . . ?
O19 Gd2 O6 138.80(17) . . ?
O19 Gd2 O13 141.11(18) . . ?
O19 Gd2 O5 69.42(17) . . ?
O19 Gd2 N15 63.87(18) . . ?
O1 Gd2 Gd3 84.61(12) . . ?
O1 Gd2 Gd1 99.83(12) . . ?
O1 Gd2 O13 131.29(18) . . ?
O1 Gd2 N15 77.1(2) . . ?
O6 Gd2 Gd3 105.34(12) . . ?
O6 Gd2 Gd1 41.07(12) . . ?
O6 Gd2 O2 72.58(17) . . ?
O6 Gd2 O1 99.55(18) . . ?
O6 Gd2 O13 71.72(18) . . ?
O6 Gd2 O5 69.97(17) . . ?
O6 Gd2 N15 156.21(19) . . ?
O14 Gd2 Gd3 78.42(13) . . ?
O14 Gd2 Gd1 104.94(14) . . ?
O14 Gd2 O2 131.06(18) . . ?
O14 Gd2 O19 79.37(19) . . ?
O14 Gd2 O1 154.39(19) . . ?
O14 Gd2 O6 103.3(2) . . ?
O14 Gd2 O13 68.04(18) . . ?
O14 Gd2 O5 84.39(18) . . ?
O14 Gd2 N15 86.3(2) . . ?
O13 Gd2 Gd3 144.08(13) . . ?
O13 Gd2 Gd1 42.41(13) . . ?
O13 Gd2 N15 92.60(19) . . ?
O5 Gd2 Gd3 35.45(12) . . ?
O5 Gd2 Gd1 110.96(12) . . ?
O5 Gd2 O1 92.84(17) . . ?
O5 Gd2 O13 125.15(17) . . ?
O5 Gd2 N15 133.28(18) . . ?
N15 Gd2 Gd3 97.84(14) . . ?
N15 Gd2 Gd1 115.67(14) . . ?
Gd4 Gd3 Gd2 148.744(14) . . ?
O17 Gd3 Gd4 41.71(12) . . ?
O17 Gd3 Gd2 167.58(13) . . ?
O17 Gd3 O9 73.63(17) . 3_566 ?
O17 Gd3 O19 134.72(17) . . ?
O17 Gd3 O15 93.16(19) . . ?
O17 Gd3 N9 92.99(19) . . ?
O17 Gd3 O5 154.36(16) . . ?
O17 Gd3 N13 71.09(18) . . ?
O17 Gd3 O11 65.97(16) . . ?
O9 Gd3 Gd4 40.49(11) 3_566 . ?
O9 Gd3 Gd2 118.78(11) 3_566 . ?
O9 Gd3 O15 76.68(18) 3_566 . ?
O9 Gd3 N9 129.70(18) 3_566 . ?
O9 Gd3 O5 89.41(17) 3_566 . ?
O9 Gd3 N13 133.75(19) 3_566 . ?
O9 Gd3 O11 68.87(17) 3_566 . ?
O19 Gd3 Gd4 174.78(13) . . ?
O19 Gd3 Gd2 34.11(12) . . ?
O19 Gd3 O9 144.73(17) . 3_566 ?
O19 Gd3 O15 80.62(18) . . ?
O19 Gd3 N9 76.78(19) . . ?
O19 Gd3 O5 69.10(16) . . ?
O19 Gd3 N13 63.82(18) . . ?
O19 Gd3 O11 135.59(17) . . ?
O15 Gd3 Gd4 102.71(13) . . ?
O15 Gd3 Gd2 89.64(13) . . ?
O15 Gd3 N9 153.52(18) . . ?
O15 Gd3 O5 101.63(18) . . ?
O15 Gd3 N13 76.4(2) . . ?
O15 Gd3 O11 143.40(17) . . ?
N9 Gd3 Gd4 98.98(14) . . ?
N9 Gd3 Gd2 79.35(13) . . ?
O5 Gd3 Gd4 113.72(11) . . ?
O5 Gd3 Gd2 35.05(11) . . ?
O5 Gd3 N9 83.08(17) . . ?
O5 Gd3 N13 132.59(18) . . ?
O5 Gd3 O11 90.23(16) . . ?
N13 Gd3 Gd4 112.80(13) . . ?
N13 Gd3 Gd2 97.90(13) . . ?
N13 Gd3 N9 81.30(19) . . ?
O11 Gd3 Gd4 41.69(11) . . ?
O11 Gd3 Gd2 117.36(11) . . ?
O11 Gd3 N9 61.55(18) . . ?
O11 Gd3 N13 119.77(19) . . ?
O2 Gd1 Gd2 40.77(12) . . ?
O2 Gd1 O6 72.43(17) . . ?
O2 Gd1 O21 141.5(2) . . ?
O2 Gd1 O3 110.06(18) . . ?
O2 Gd1 O22 74.10(19) . . ?
O2 Gd1 O13 65.63(18) . . ?
O2 Gd1 N4 127.25(18) . . ?
O2 Gd1 N1 65.81(18) . . ?
O2 Gd1 O7 134.29(19) . . ?
O6 Gd1 Gd2 40.76(12) . . ?
O6 Gd1 O21 86.37(19) . . ?
O6 Gd1 O3 147.94(19) . . ?
O6 Gd1 O22 85.71(19) . . ?
O6 Gd1 O13 72.67(18) . . ?
O6 Gd1 N4 70.02(18) . . ?
O6 Gd1 N1 136.60(19) . . ?
O6 Gd1 O7 133.40(17) . . ?
O21 Gd1 Gd2 103.48(15) . . ?
O21 Gd1 O3 72.3(2) . . ?
O21 Gd1 O22 137.2(2) . . ?
O21 Gd1 N4 70.3(2) . . ?
O21 Gd1 N1 134.7(2) . . ?
O3 Gd1 Gd2 120.82(13) . . ?
O3 Gd1 O22 126.18(19) . . ?
O3 Gd1 N4 121.50(19) . . ?
O3 Gd1 N1 62.9(2) . . ?
O22 Gd1 Gd2 97.39(13) . . ?
O22 Gd1 N4 67.5(2) . . ?
O22 Gd1 N1 72.3(2) . . ?
O13 Gd1 Gd2 43.86(12) . . ?
O13 Gd1 O21 77.6(2) . . ?
O13 Gd1 O3 79.44(18) . . ?
O13 Gd1 O22 138.31(18) . . ?
O13 Gd1 N4 131.6(2) . . ?
O13 Gd1 N1 99.4(2) . . ?
N4 Gd1 Gd2 110.58(13) . . ?
N1 Gd1 Gd2 104.50(14) . . ?
N1 Gd1 N4 128.9(2) . . ?
O7 Gd1 Gd2 169.31(14) . . ?
O7 Gd1 O21 83.5(2) . . ?
O7 Gd1 O3 68.81(19) . . ?
O7 Gd1 O22 72.20(19) . . ?
O7 Gd1 O13 146.77(18) . . ?
O7 Gd1 N4 63.72(19) . . ?
O7 Gd1 N1 75.07(19) . . ?
Gd1 O2 Gd2 98.59(19) . . ?
C6 O2 Gd2 120.0(4) . . ?
C6 O2 Gd1 132.9(5) . . ?
Gd3 O17 Gd4 98.62(17) . . ?
C41 O17 Gd4 117.7(4) . . ?
C41 O17 Gd3 139.4(4) . . ?
Gd3 O9 Gd4 99.07(18) 3_566 3_566 ?
C22 O9 Gd4 117.7(4) . 3_566 ?
C22 O9 Gd3 139.3(4) . 3_566 ?
Gd3 O19 Gd2 111.8(2) . . ?
C48 O19 Gd2 125.8(4) . . ?
C48 O19 Gd3 122.3(4) . . ?
C1 O1 Gd2 119.5(4) . . ?
Gd2 O6 Gd1 98.17(18) . . ?
C11 O6 Gd2 119.4(5) . . ?
C11 O6 Gd1 142.3(5) . . ?
Gd4 O10 Gd4 104.15(17) . 3_566 ?
C21 O10 Gd4 132.4(5) . . ?
C21 O10 Gd4 117.8(5) . 3_566 ?
C51 O21 Gd1 134.2(5) . . ?
C53 O23 Gd4 121.8(5) . . ?
C42 O18 Gd4 119.8(4) . . ?
C8 O3 Gd1 117.9(6) . . ?
C52 O22 Gd1 126.5(5) . . ?
C38 O15 Gd3 165.5(5) . . ?
O12 N9 Gd3 129.2(5) . . ?
C29 N9 Gd3 119.8(5) . . ?
C29 N9 O12 110.4(7) . . ?
C31 O14 Gd2 121.9(5) . . ?
C8 N2 N1 113.9(7) . . ?
Gd1 O13 Gd2 93.73(19) . . ?
C32 O13 Gd2 116.0(4) . . ?
C32 O13 Gd1 138.1(5) . . ?
C17 N4 Gd1 132.8(5) . . ?
C17 N4 N5 113.8(7) . . ?
N5 N4 Gd1 113.3(4) . . ?
Gd2 O5 Gd3 109.49(19) . . ?
C12 O5 Gd2 116.3(4) . . ?
C12 O5 Gd3 134.1(4) . . ?
N8 N7 Gd4 115.9(5) . . ?
C27 N7 Gd4 127.1(6) . . ?
C27 N7 N8 113.8(7) . . ?
C48 N14 N13 111.8(6) . . ?
O19 C48 C49 116.9(6) . . ?
N14 C48 O19 124.6(7) . . ?
N14 C48 C49 118.4(7) . . ?
N14 N13 Gd3 117.4(4) . . ?
C47 N13 Gd3 131.3(5) . . ?
C47 N13 N14 110.7(6) . . ?
C37 N10 N11 120.4(7) . . ?
O18 C42 C43 122.6(7) . . ?
O18 C42 C41 118.1(7) . . ?
C43 C42 C41 119.2(7) . . ?
C42 C43 C44 118.1(8) . . ?
C28 N8 N7 111.2(7) . . ?
O17 C41 C42 115.5(7) . . ?
O17 C41 C46 123.3(7) . . ?
C46 C41 C42 121.0(7) . . ?
N2 N1 Gd1 113.0(5) . . ?
C7 N1 Gd1 131.8(5) . . ?
C7 N1 N2 114.8(7) . . ?
O10 C21 C22 116.2(7) . . ?
O10 C21 C26 122.2(7) . . ?
C26 C21 C22 121.6(7) . . ?
C38 N11 N10 109.6(7) . . ?
O20 N15 Gd2 129.9(5) . . ?
C49 N15 Gd2 118.2(5) . . ?
C49 N15 O20 111.2(7) . . ?
O6 C11 C16 124.0(7) . . ?
O6 C11 C12 115.7(7) . . ?
C16 C11 C12 120.3(7) . . ?
C19 N6 O8 113.0(7) . . ?
O1 C1 C6 113.8(7) . . ?
C2 C1 O1 126.7(7) . . ?
C2 C1 C6 119.6(7) . . ?
N4 C17 C16 125.8(8) . . ?
C11 C16 C17 123.9(7) . . ?
C11 C16 C15 119.2(7) . . ?
C15 C16 C17 116.6(7) . . ?
O5 C12 C11 118.6(7) . . ?
O5 C12 C13 122.4(7) . . ?
C13 C12 C11 118.9(7) . . ?
C12 C13 C14 120.8(8) . . ?
C1 C2 C3 120.4(8) . . ?
C32 C33 C34 119.9(8) . . ?
O9 C22 C21 118.9(6) . . ?
O9 C22 C23 121.8(7) . . ?
C23 C22 C21 119.3(7) . . ?
N6 C19 C20 125.6(7) . . ?
N6 C19 C18 115.2(7) . . ?
C18 C19 C20 119.1(7) . . ?
N13 C47 C46 126.6(7) . . ?
Gd4 O11 Gd3 94.79(18) . . ?
C28 O11 Gd4 114.6(5) . . ?
C28 O11 Gd3 119.6(5) . . ?
O2 C6 C1 117.7(7) . . ?
O2 C6 C5 122.2(7) . . ?
C5 C6 C1 120.1(8) . . ?
O14 C31 C32 117.6(8) . . ?
O14 C31 C36 121.5(7) . . ?
C36 C31 C32 120.9(8) . . ?
C4 C3 C2 122.0(9) . . ?
O13 C32 C33 124.0(7) . . ?
O13 C32 C31 116.5(7) . . ?
C33 C32 C31 119.5(8) . . ?
C44 C45 C46 121.5(8) . . ?
N7 C27 C26 127.5(8) . . ?
C45 C44 C43 121.5(9) . . ?
C6 C5 C7 120.6(8) . . ?
C6 C5 C4 117.8(8) . . ?
C4 C5 C7 121.5(8) . . ?
N5 C18 C19 119.8(7) . . ?
O7 C18 C19 119.0(7) . . ?
O7 C18 N5 121.1(7) . . ?
O15 C38 N11 125.5(8) . . ?
O15 C38 C39 117.7(9) . . ?
N11 C38 C39 116.8(9) . . ?
C40 C39 C38 121.9(9) . . ?
N12 C39 C38 109.2(10) . . ?
N12 C39 C40 127.4(10) . . ?
C48 C49 C50 119.7(7) . . ?
N15 C49 C48 114.4(7) . . ?
N15 C49 C50 125.9(7) . . ?
C22 C23 C24 120.2(8) . . ?
C34 C35 C36 120.0(8) . . ?
C21 C26 C27 125.8(7) . . ?
C21 C26 C25 117.9(8) . . ?
C25 C26 C27 116.3(8) . . ?
N1 C7 C5 123.4(8) . . ?
C14 C15 C16 120.4(8) . . ?
C41 C46 C47 123.5(7) . . ?
C41 C46 C45 118.6(7) . . ?
C45 C46 C47 117.7(7) . . ?
C31 C36 C35 119.5(8) . . ?
C31 C36 C37 120.8(8) . . ?
C35 C36 C37 119.7(8) . . ?
C25 C24 C23 120.1(8) . . ?
N9 C29 C30 126.4(8) . . ?
N9 C29 C28 111.9(8) . . ?
C28 C29 C30 121.6(8) . . ?
C18 N5 N4 116.9(7) . . ?
C18 O7 Gd1 124.4(5) . . ?
C9 N3 O4 112.2(8) . . ?
C15 C14 C13 120.2(8) . . ?
N10 C37 C36 119.3(8) . . ?
O3 C8 N2 123.6(7) . . ?
O3 C8 C9 121.1(9) . . ?
N2 C8 C9 115.3(8) . . ?
N3 C9 C8 117.3(9) . . ?
N3 C9 C10 124.9(9) . . ?
C8 C9 C10 117.7(8) . . ?
C35 C34 C33 120.2(8) . . ?
C3 C4 C5 120.2(9) . . ?
N8 C28 O11 126.5(8) . . ?
N8 C28 C29 117.7(8) . . ?
O11 C28 C29 115.7(7) . . ?
C24 C25 C26 120.7(9) . . ?
C39 N12 O16 113.6(12) . . ?

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
Gd4 O17 C41 C42 3.9(8) . . . . ?
Gd4 O17 C41 C46 179.8(6) . . . . ?
Gd4 O9 C22 C21 -4.1(9) 3_566 . . . ?
Gd4 O9 C22 C23 173.7(6) 3_566 . . . ?
Gd4 O10 C21 C22 4.1(8) 3_566 . . . ?
Gd4 O10 C21 C22 153.1(5) . . . . ?
Gd4 O10 C21 C26 -29.6(11) . . . . ?
Gd4 O10 C21 C26 -178.6(6) 3_566 . . . ?
Gd4 O18 C42 C43 179.1(6) . . . . ?
Gd4 O18 C42 C41 0.3(9) . . . . ?
Gd4 N7 N8 C28 -14.6(9) . . . . ?
Gd4 N7 C27 C26 19.3(14) . . . . ?
Gd4 O11 C28 N8 24.9(11) . . . . ?
Gd4 O11 C28 C29 -152.0(6) . . . . ?
Gd2 O2 C6 C1 9.8(9) . . . . ?
Gd2 O2 C6 C5 -168.6(6) . . . . ?
Gd2 O19 C48 N14 -177.1(6) . . . . ?
Gd2 O19 C48 C49 3.6(9) . . . . ?
Gd2 O1 C1 C2 168.3(8) . . . . ?
Gd2 O1 C1 C6 -11.5(9) . . . . ?
Gd2 O6 C11 C16 -178.2(7) . . . . ?
Gd2 O6 C11 C12 1.5(9) . . . . ?
Gd2 O14 C31 C32 1.2(10) . . . . ?
Gd2 O14 C31 C36 -176.4(6) . . . . ?
Gd2 O13 C32 C33 178.6(6) . . . . ?
Gd2 O13 C32 C31 -0.7(9) . . . . ?
Gd2 O5 C12 C11 2.7(9) . . . . ?
Gd2 O5 C12 C13 -179.8(7) . . . . ?
Gd2 N15 C49 C48 -9.4(9) . . . . ?
Gd2 N15 C49 C50 173.2(7) . . . . ?
Gd3 O17 C41 C42 154.7(6) . . . . ?
Gd3 O17 C41 C46 -29.4(12) . . . . ?
Gd3 O9 C22 C21 147.9(6) 3_566 . . . ?
Gd3 O9 C22 C23 -34.4(11) 3_566 . . . ?
Gd3 O19 C48 N14 0.7(10) . . . . ?
Gd3 O19 C48 C49 -178.6(5) . . . . ?
Gd3 O15 C38 N11 -157.2(18) . . . . ?
Gd3 O15 C38 C39 25(3) . . . . ?
Gd3 N9 C29 C30 -173.1(8) . . . . ?
Gd3 N9 C29 C28 3.4(9) . . . . ?
Gd3 O5 C12 C11 -173.5(5) . . . . ?
Gd3 O5 C12 C13 4.0(12) . . . . ?
Gd3 N13 C47 C46 7.6(13) . . . . ?
Gd3 O11 C28 N8 136.4(8) . . . . ?
Gd3 O11 C28 C29 -40.5(9) . . . . ?
Gd1 O2 C6 C1 -130.8(6) . . . . ?
Gd1 O2 C6 C5 50.8(10) . . . . ?
Gd1 O6 C11 C16 7.5(14) . . . . ?
Gd1 O6 C11 C12 -172.9(5) . . . . ?
Gd1 O3 C8 N2 -25.9(11) . . . . ?
Gd1 O3 C8 C9 155.9(7) . . . . ?
Gd1 O13 C32 C33 -50.7(12) . . . . ?
Gd1 O13 C32 C31 130.0(6) . . . . ?
Gd1 N4 C17 C16 0.1(14) . . . . ?
Gd1 N4 N5 C18 -2.0(9) . . . . ?
Gd1 N1 C7 C5 -12.1(13) . . . . ?
O2 C6 C5 C7 0.7(13) . . . . ?
O2 C6 C5 C4 178.5(8) . . . . ?
O17 C41 C46 C47 8.5(13) . . . . ?
O17 C41 C46 C45 -177.0(7) . . . . ?
O9 C22 C23 C24 179.6(8) . . . . ?
O19 C48 C49 N15 4.6(11) . . . . ?
O19 C48 C49 C50 -177.9(8) . . . . ?
O1 C1 C2 C3 -179.5(9) . . . . ?
O1 C1 C6 O2 1.2(11) . . . . ?
O1 C1 C6 C5 179.6(7) . . . . ?
O6 C11 C16 C17 5.9(14) . . . . ?
O6 C11 C16 C15 179.8(8) . . . . ?
O6 C11 C12 O5 -2.8(11) . . . . ?
O6 C11 C12 C13 179.6(8) . . . . ?
O10 C21 C22 O9 0.0(10) . . . . ?
O10 C21 C22 C23 -177.9(7) . . . . ?
O10 C21 C26 C27 0.2(14) . . . . ?
O10 C21 C26 C25 180.0(8) . . . . ?
O18 C42 C43 C44 -179.9(8) . . . . ?
O18 C42 C41 O17 -2.8(11) . . . . ?
O18 C42 C41 C46 -178.8(7) . . . . ?
O3 C8 C9 N3 147.3(10) . . . . ?
O3 C8 C9 C10 -29.0(16) . . . . ?
O12 N9 C29 C30 -1.1(13) . . . . ?
O12 N9 C29 C28 175.4(6) . . . . ?
O15 C38 C39 C40 -50.0(18) . . . . ?
O15 C38 C39 N12 117.4(12) . . . . ?
O8 N6 C19 C20 4.6(14) . . . . ?
O8 N6 C19 C18 -179.9(7) . . . . ?
N9 C29 C28 N8 -154.6(8) . . . . ?
N9 C29 C28 O11 22.6(11) . . . . ?
O14 C31 C32 O13 -0.3(11) . . . . ?
O14 C31 C32 C33 -179.5(7) . . . . ?
O14 C31 C36 C35 179.1(8) . . . . ?
O14 C31 C36 C37 0.3(13) . . . . ?
N2 N1 C7 C5 174.6(8) . . . . ?
N2 C8 C9 N3 -31.0(15) . . . . ?
N2 C8 C9 C10 152.7(11) . . . . ?
N4 C17 C16 C11 -8.7(15) . . . . ?
N4 C17 C16 C15 177.3(9) . . . . ?
O5 C12 C13 C14 -178.5(8) . . . . ?
N7 N8 C28 O11 -6.6(13) . . . . ?
N7 N8 C28 C29 170.2(7) . . . . ?
N7 C27 C26 C21 3.2(16) . . . . ?
N7 C27 C26 C25 -176.6(10) . . . . ?
N14 C48 C49 N15 -174.8(7) . . . . ?
N14 C48 C49 C50 2.7(12) . . . . ?
N14 N13 C47 C46 177.5(8) . . . . ?
C48 N14 N13 Gd3 -1.1(8) . . . . ?
C48 N14 N13 C47 -172.5(7) . . . . ?
N13 N14 C48 O19 0.3(11) . . . . ?
N13 N14 C48 C49 179.6(7) . . . . ?
N13 C47 C46 C41 -0.3(14) . . . . ?
N13 C47 C46 C45 -174.8(8) . . . . ?
N10 N11 C38 O15 -1.4(14) . . . . ?
N10 N11 C38 C39 176.5(9) . . . . ?
O20 N15 C49 C48 179.5(7) . . . . ?
O20 N15 C49 C50 2.2(12) . . . . ?
C42 C43 C44 C45 -1.2(15) . . . . ?
C42 C41 C46 C47 -175.8(8) . . . . ?
C42 C41 C46 C45 -1.4(12) . . . . ?
C20 C19 C18 N5 -164.9(9) . . . . ?
C20 C19 C18 O7 18.0(13) . . . . ?
C43 C42 C41 O17 178.3(7) . . . . ?
C43 C42 C41 C46 2.3(12) . . . . ?
N8 N7 C27 C26 178.0(8) . . . . ?
C41 C42 C43 C44 -1.1(13) . . . . ?
N1 N2 C8 O3 2.2(13) . . . . ?
N1 N2 C8 C9 -179.6(8) . . . . ?
C21 C22 C23 C24 -2.7(13) . . . . ?
C21 C26 C25 C24 -1.3(15) . . . . ?
N11 N10 C37 C36 177.8(7) . . . . ?
N11 C38 C39 C40 132.0(12) . . . . ?
N11 C38 C39 N12 -60.6(16) . . . . ?
O4 N3 C9 C8 175.0(10) . . . . ?
O4 N3 C9 C10 -8.9(19) . . . . ?
C11 C16 C15 C14 2.1(15) . . . . ?
C11 C12 C13 C14 -0.9(14) . . . . ?
N6 C19 C18 N5 19.3(12) . . . . ?
N6 C19 C18 O7 -157.9(8) . . . . ?
C1 C2 C3 C4 -0.4(17) . . . . ?
C1 C6 C5 C7 -177.7(8) . . . . ?
C1 C6 C5 C4 0.1(12) . . . . ?
C17 N4 N5 C18 -179.2(8) . . . . ?
C17 C16 C15 C14 176.4(10) . . . . ?
C16 C11 C12 O5 176.9(7) . . . . ?
C16 C11 C12 C13 -0.8(13) . . . . ?
C16 C15 C14 C13 -3.8(16) . . . . ?
C12 C11 C16 C17 -173.7(8) . . . . ?
C12 C11 C16 C15 0.2(13) . . . . ?
C12 C13 C14 C15 3.3(16) . . . . ?
C2 C1 C6 O2 -178.6(8) . . . . ?
C2 C1 C6 C5 -0.2(13) . . . . ?
C2 C3 C4 C5 0.4(17) . . . . ?
C22 C21 C26 C27 177.4(8) . . . . ?
C22 C21 C26 C25 -2.8(13) . . . . ?
C22 C23 C24 C25 -1.4(15) . . . . ?
C19 C18 N5 N4 178.9(7) . . . . ?
C19 C18 O7 Gd1 -174.0(5) . . . . ?
C6 C1 C2 C3 0.3(14) . . . . ?
C6 C5 C7 N1 -15.9(14) . . . . ?
C6 C5 C4 C3 -0.3(15) . . . . ?
C31 C36 C37 N10 -0.3(13) . . . . ?
C32 C33 C34 C35 2.1(13) . . . . ?
C32 C31 C36 C35 1.6(13) . . . . ?
C32 C31 C36 C37 -177.2(8) . . . . ?
C27 N7 N8 C28 -175.8(8) . . . . ?
C27 C26 C25 C24 178.5(10) . . . . ?
C44 C45 C46 C41 -0.9(14) . . . . ?
C44 C45 C46 C47 173.8(9) . . . . ?
C38 C39 N12 O16 -175.7(12) . . . . ?
C23 C24 C25 C26 3.4(17) . . . . ?
C35 C36 C37 N10 -179.1(8) . . . . ?
C26 C21 C22 O9 -177.3(7) . . . . ?
C26 C21 C22 C23 4.8(12) . . . . ?
C7 C5 C4 C3 177.5(10) . . . . ?
C30 C29 C28 N8 22.1(14) . . . . ?
C30 C29 C28 O11 -160.7(9) . . . . ?
C46 C45 C44 C43 2.2(16) . . . . ?
C36 C31 C32 O13 177.3(7) . . . . ?
C36 C31 C32 C33 -1.9(12) . . . . ?
C36 C35 C34 C33 -2.4(14) . . . . ?
C40 C39 N12 O16 -9(2) . . . . ?
N5 N4 C17 C16 176.6(8) . . . . ?
N5 C18 O7 Gd1 8.9(12) . . . . ?
O7 C18 N5 N4 -3.9(12) . . . . ?
C37 N10 N11 C38 174.3(8) . . . . ?
C8 N2 N1 Gd1 20.4(9) . . . . ?
C8 N2 N1 C7 -165.1(8) . . . . ?
C34 C33 C32 O13 -179.1(7) . . . . ?
C34 C33 C32 C31 0.1(12) . . . . ?
C34 C35 C36 C31 0.6(13) . . . . ?
C34 C35 C36 C37 179.4(8) . . . . ?
C4 C5 C7 N1 166.3(9) . . . . ?

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2076190'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2021-06-10 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C57 H49 Ho2 N3 O12), 2[CH4O]'
_chemical_formula_sum            'C116 H106 Ho4 N6 O26'
_chemical_formula_weight         2659.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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                   14.0531(7)
_cell_length_b                   17.0946(8)
_cell_length_c                   24.0090(11)
_cell_angle_alpha                88.946(2)
_cell_angle_beta                 89.287(2)
_cell_angle_gamma                67.992(2)
_cell_volume                     5346.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.734
_shelx_estimated_absorpt_T_min   0.447
_exptl_absorpt_coefficient_mu    3.003
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.7943.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            85156
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.300
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15503
_reflns_number_total             21016
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.894
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1353
_refine_ls_number_reflns         21016
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+10.7926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1122
_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
2. Restrained distances
 O23-H23A
 0.87 with sigma of 0.01
 O24-H24A
 0.87 with sigma of 0.01
 O12-H12
 0.87 with sigma of 0.01
 O11-H11
 0.87 with sigma of 0.01
 C113-H23A
 1.921856 with sigma of 0.02
 Ho3-H23A
 3.053637 with sigma of 0.02
 C114-H24A
 1.924774 with sigma of 0.02
 Ho4-H24A
 2.955226 with sigma of 0.02
 C57-H12
 1.921453 with sigma of 0.02
 Ho1-H12
 3.025658 with sigma of 0.02
 C56-H11
 1.903633 with sigma of 0.02
 Ho2-H11
 2.951144 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C25 \\sim C20 \\sim C24: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C23 \\sim C22 \\sim C21: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C99) \\sim Ueq, Uanis(C100) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C64(H64), C44(H44), C85(H85), C7(H7), C45(H45), C75(H75), C68(H68), C3(H3),
 C14(H14), C62(H62), C90(H90), C15(H15), C86(H86), C41(H41), C27(H27), C83(H83),
  C48(H48), C105(H105), C40(H40), C28(H28), C11(H11A), C26(H26), C30(H30),
 C51(H51), C82(H82), C36(H36), C29(H29), C102(H102), C33(H33), C4(H4A),
 C72(H72), C13(H13), C60(H60), C5(H5), C87(H87), C39(H39), C21(H21), C61(H61),
 C71(H71), C37(H37), C43(H43), C69(H69), C84(H84), C97(H97), C54(H54), C42(H42),
  C52(H52), C55(H55), C38(H38), C112(H112), C18(H18), C95(H95), C93(H93),
 C70(H70), C94(H94), C108(H108), C53(H53), C12(H12A), C98(H98), C96(H96),
 C78(H78), C109(H109), C101(H101), C81(H81), C79(H79), C110(H110), C22(H22),
 C80(H80), C25(H25), C111(H111), C100(H100), C99(H99), C23(H23), C24(H24)
4.b Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C10(H10A,H10B,H10C), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C), C113(H11B,H11C,H11D), C114(H11E,H11F,H11G)
4.c Idealised tetrahedral OH refined as rotating group:
 O22(H22A), O4(H4)
;
_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 0.99441(2) -0.10380(2) 0.51959(2) 0.01667(7) Uani 1 1 d D . . . .
Ho3 Ho 0.49319(2) 0.10947(2) -0.01288(2) 0.01735(7) Uani 1 1 d D . . . .
Ho2 Ho 1.04204(2) -0.30529(2) 0.43097(2) 0.01972(8) Uani 1 1 d D . . . .
Ho4 Ho 0.51976(2) 0.27957(2) 0.08447(2) 0.02257(8) Uani 1 1 d D . . . .
O14 O 0.4367(3) -0.1360(2) -0.07094(15) 0.0161(8) Uani 1 1 d . . . . .
O9 O 0.8969(3) -0.0459(3) 0.59936(17) 0.0240(10) Uani 1 1 d . . . . .
O13 O 0.4127(3) 0.0167(2) -0.03139(15) 0.0154(8) Uani 1 1 d . . . . .
O3 O 1.0609(3) -0.2494(2) 0.52014(16) 0.0182(9) Uani 1 1 d . . . . .
O2 O 1.0165(3) 0.1594(2) 0.56962(15) 0.0147(8) Uani 1 1 d . . . . .
O10 O 0.8360(3) -0.1191(3) 0.51605(17) 0.0241(10) Uani 1 1 d . . . . .
O1 O 1.0575(3) -0.0035(2) 0.54729(15) 0.0155(8) Uani 1 1 d . . . . .
O15 O 0.5284(3) 0.0761(3) -0.10649(17) 0.0265(10) Uani 1 1 d . . . . .
O16 O 0.6476(3) 0.1270(3) -0.03892(17) 0.0232(9) Uani 1 1 d . . . . .
O5 O 1.2093(3) -0.3070(3) 0.42845(17) 0.0229(9) Uani 1 1 d . . . . .
N1 N 1.1153(4) -0.1703(3) 0.5963(2) 0.0201(11) Uani 1 1 d . . . . .
O17 O 0.5314(3) 0.4101(3) 0.10428(18) 0.0258(10) Uani 1 1 d . . . . .
O23 O 0.3564(3) 0.1368(3) 0.06013(17) 0.0238(10) Uani 1 1 d D . . . .
H23A H 0.355(2) 0.173(3) 0.0860(14) 0.036 Uiso 1 1 d DR . . . .
O24 O 0.6279(3) 0.2755(3) 0.00511(19) 0.0281(10) Uani 1 1 d D . . . .
H24A H 0.648(3) 0.229(2) -0.0144(17) 0.042 Uiso 1 1 d DR . . . .
O21 O 0.4394(3) 0.2521(2) 0.00262(16) 0.0181(9) Uani 1 1 d . . . . .
O7 O 1.0802(3) -0.4463(3) 0.40871(18) 0.0262(10) Uani 1 1 d . . . . .
O18 O 0.6865(3) 0.2521(3) 0.11663(18) 0.0253(10) Uani 1 1 d . . . . .
O12 O 1.1655(3) -0.1442(3) 0.47403(17) 0.0233(10) Uani 1 1 d D . . . .
H12 H 1.1822(17) -0.185(3) 0.4497(17) 0.035 Uiso 1 1 d DR . . . .
O19 O 0.3551(3) 0.2880(3) 0.11343(18) 0.0294(10) Uani 1 1 d . . . . .
O20 O 0.5134(3) 0.2782(3) 0.18051(18) 0.0291(10) Uani 1 1 d . . . . .
O6 O 1.0916(3) -0.3058(3) 0.33828(18) 0.0283(10) Uani 1 1 d . . . . .
O8 O 0.9105(3) -0.3113(3) 0.37439(17) 0.0224(9) Uani 1 1 d . . . . .
N2 N 1.1525(4) -0.2597(3) 0.6018(2) 0.0229(12) Uani 1 1 d . . . . .
O22 O 0.3684(4) 0.4880(3) 0.0431(2) 0.0339(12) Uani 1 1 d . U . . .
H22A H 0.410583 0.489681 0.067154 0.051 Uiso 1 1 calc GR . . . .
N4 N 0.3291(4) 0.1974(3) -0.05839(19) 0.0179(10) Uani 1 1 d . . . . .
O11 O 0.8914(3) -0.2831(3) 0.48697(19) 0.0289(11) Uani 1 1 d D . . . .
H11 H 0.865(3) -0.235(2) 0.504(2) 0.043 Uiso 1 1 d DR . . . .
N5 N 0.2926(4) 0.2848(3) -0.0508(2) 0.0190(11) Uani 1 1 d . . . . .
O4 O 1.1747(4) -0.4958(2) 0.50376(19) 0.0355(12) Uani 1 1 d . . . . .
H4 H 1.165661 -0.506979 0.470784 0.053 Uiso 1 1 calc GR . . . .
C67 C 0.2444(5) 0.4653(4) -0.0348(3) 0.0309(16) Uani 1 1 d . . . . .
H67A H 0.190122 0.493361 -0.007690 0.046 Uiso 1 1 calc GR . . . .
H67B H 0.216092 0.442386 -0.064729 0.046 Uiso 1 1 calc GR . . . .
H67C H 0.271424 0.506090 -0.050562 0.046 Uiso 1 1 calc GR . . . .
C8 C 1.1209(5) -0.2918(4) 0.5604(2) 0.0186(13) Uani 1 1 d . . . . .
N6 N 0.3883(4) 0.4051(3) 0.0297(2) 0.0231(12) Uani 1 1 d . . . . .
N3 N 1.1366(4) -0.4087(3) 0.5102(2) 0.0234(12) Uani 1 1 d . . . . .
C10 C 1.2201(6) -0.4429(4) 0.6016(3) 0.0361(18) Uani 1 1 d . . . . .
H10A H 1.289079 -0.475764 0.587550 0.054 Uiso 1 1 calc GR . . . .
H10B H 1.185976 -0.481295 0.613032 0.054 Uiso 1 1 calc GR . . . .
H10C H 1.225076 -0.410060 0.633681 0.054 Uiso 1 1 calc GR . . . .
C76 C 0.7157(5) 0.0940(4) -0.0760(3) 0.0265(14) Uani 1 1 d . . . . .
C74 C 0.6096(5) 0.0422(4) -0.1342(3) 0.0271(15) Uani 1 1 d . . . . .
C1 C 1.0841(5) 0.0143(4) 0.5974(2) 0.0172(12) Uani 1 1 d . U . . .
C63 C 0.2869(4) 0.0872(4) -0.1025(2) 0.0173(12) Uani 1 1 d . . . . .
C64 C 0.2695(4) 0.1735(3) -0.0880(2) 0.0171(12) Uani 1 1 d . . . . .
H64 H 0.208649 0.216310 -0.101615 0.021 Uiso 1 1 calc R . . . .
C58 C 0.3566(5) 0.0148(4) -0.0759(2) 0.0171(12) Uani 1 1 d . . . . .
C44 C 0.8259(7) 0.1289(5) 0.7241(3) 0.048(2) Uani 1 1 d . . . . .
H44 H 0.877127 0.147586 0.737252 0.058 Uiso 1 1 calc R . . . .
C35 C 0.8236(5) -0.3225(4) 0.2943(3) 0.0256(14) Uani 1 1 d . . . . .
C103 C 0.1868(6) 0.3456(5) 0.1516(3) 0.0396(18) Uani 1 1 d . . . . .
C59 C 0.3672(5) -0.0661(4) -0.0964(2) 0.0182(12) Uani 1 1 d . . . . .
C17 C 1.2812(5) -0.3268(4) 0.3923(3) 0.0237(14) Uani 1 1 d . . . . .
C89 C 0.5864(5) 0.4312(4) 0.1387(3) 0.0268(15) Uani 1 1 d . . . . .
C85 C 0.4891(6) 0.6930(5) 0.1735(3) 0.0371(17) Uani 1 1 d . . . . .
H85 H 0.468545 0.751318 0.181216 0.044 Uiso 1 1 calc R . . . .
C9 C 1.1595(5) -0.3848(3) 0.5570(2) 0.0206(13) Uani 1 1 d . . . . .
C56 C 0.8125(6) -0.3150(5) 0.4808(3) 0.0381(18) Uani 1 1 d D . . . .
H56A H 0.763941 -0.281538 0.452512 0.057 Uiso 1 1 calc GR . . . .
H56B H 0.776491 -0.311548 0.516455 0.057 Uiso 1 1 calc GR . . . .
H56C H 0.842672 -0.373986 0.469285 0.057 Uiso 1 1 calc GR . . . .
C65 C 0.3555(4) 0.3051(3) -0.0195(2) 0.0172(12) Uani 1 1 d . . . . .
C7 C 1.1522(5) -0.1371(4) 0.6333(3) 0.0278(15) Uani 1 1 d . . . . .
H7 H 1.196233 -0.174232 0.660182 0.033 Uiso 1 1 calc R . . . .
C45 C 0.8485(6) 0.0711(4) 0.6819(3) 0.0342(17) Uani 1 1 d . . . . .
H45 H 0.916065 0.049634 0.666761 0.041 Uiso 1 1 calc R . . . .
C75 C 0.7028(5) 0.0516(4) -0.1217(3) 0.0335(17) Uani 1 1 d . . . . .
H75 H 0.759550 0.027353 -0.146125 0.040 Uiso 1 1 calc R . . . .
C2 C 1.0653(5) 0.1006(4) 0.6086(2) 0.0208(13) Uani 1 1 d . . . . .
C68 C 0.5074(7) -0.0046(5) -0.2010(3) 0.043(2) Uani 1 1 d . . . . .
H68 H 0.446802 0.036094 -0.185615 0.052 Uiso 1 1 calc R . . . .
C50 C 0.6627(5) -0.0977(4) 0.5087(3) 0.0299(16) Uani 1 1 d . . . . .
C16 C 1.3860(5) -0.3385(4) 0.4120(3) 0.0281(15) Uani 1 1 d . . . . .
C46 C 0.7752(6) 0.0434(4) 0.6608(3) 0.0282(15) Uani 1 1 d . . . . .
C3 C 1.0969(7) 0.1218(4) 0.6584(3) 0.041(2) Uani 1 1 d . . . . .
H3 H 1.082007 0.179348 0.666551 0.049 Uiso 1 1 calc R . . . .
C66 C 0.3282(5) 0.3956(4) -0.0067(3) 0.0228(13) Uani 1 1 d . . . . .
C47 C 0.8041(5) -0.0159(4) 0.6130(2) 0.0222(14) Uani 1 1 d . . . . .
C6 C 1.1332(6) -0.0475(4) 0.6381(3) 0.0316(16) Uani 1 1 d . . . . .
C14 C 1.5526(6) -0.3312(5) 0.3991(4) 0.045(2) Uani 1 1 d . . . . .
H14 H 1.599288 -0.315937 0.376720 0.054 Uiso 1 1 calc R . . . .
C62 C 0.2271(5) 0.0786(4) -0.1471(2) 0.0237(14) Uani 1 1 d . . . . .
H62 H 0.177900 0.127546 -0.164036 0.028 Uiso 1 1 calc R . . . .
C90 C 0.6755(5) 0.3760(4) 0.1629(3) 0.0327(16) Uani 1 1 d . . . . .
H90 H 0.707109 0.398260 0.189799 0.039 Uiso 1 1 calc R . . . .
C15 C 1.4561(5) -0.3188(5) 0.3795(3) 0.0358(17) Uani 1 1 d . . . . .
H15 H 1.437396 -0.296194 0.343056 0.043 Uiso 1 1 calc R . . . .
C86 C 0.4819(5) 0.6693(4) 0.1211(3) 0.0280(15) Uani 1 1 d . . . . .
H86 H 0.455895 0.710666 0.092457 0.034 Uiso 1 1 calc R . . . .
C41 C 0.6789(6) 0.0737(4) 0.6851(3) 0.0368(17) Uani 1 1 d . . . . .
H41 H 0.627689 0.054621 0.672244 0.044 Uiso 1 1 calc R . . . .
C27 C 1.2757(6) -0.6918(4) 0.3701(3) 0.0380(18) Uani 1 1 d . . . . .
H27 H 1.348410 -0.710737 0.371873 0.046 Uiso 1 1 calc R . . . .
C92 C 0.8199(5) 0.2366(4) 0.1802(3) 0.0304(16) Uani 1 1 d . . . . .
C83 C 0.5562(5) 0.5500(4) 0.2057(3) 0.0320(16) Uani 1 1 d . . . . .
H83 H 0.580432 0.510218 0.235421 0.038 Uiso 1 1 calc R . . . .
C48 C 0.7267(5) -0.0340(4) 0.5847(3) 0.0241(14) Uani 1 1 d . . . . .
H48 H 0.658312 -0.011259 0.598593 0.029 Uiso 1 1 calc R . . . .
C57 C 1.2602(5) -0.1449(4) 0.4958(3) 0.0313(16) Uani 1 1 d D . . . .
H57A H 1.308960 -0.150751 0.465201 0.047 Uiso 1 1 calc GR . . . .
H57B H 1.288548 -0.192539 0.522013 0.047 Uiso 1 1 calc GR . . . .
H57C H 1.247770 -0.092031 0.515222 0.047 Uiso 1 1 calc GR . . . .
C49 C 0.7467(5) -0.0831(4) 0.5380(3) 0.0223(13) Uani 1 1 d . . . . .
C91 C 0.7240(5) 0.2882(4) 0.1511(3) 0.0262(14) Uani 1 1 d . . . . .
C105 C 0.3400(5) 0.3473(4) 0.2025(3) 0.0322(16) Uani 1 1 d . . . . .
H105 H 0.292698 0.382035 0.228830 0.039 Uiso 1 1 calc R . . . .
C34 C 0.9035(5) -0.3606(4) 0.3375(2) 0.0236(14) Uani 1 1 d . . . . .
C104 C 0.3001(5) 0.3253(4) 0.1552(3) 0.0293(15) Uani 1 1 d . . . . .
C40 C 0.7482(5) -0.2439(5) 0.3034(3) 0.0361(17) Uani 1 1 d . . . . .
H40 H 0.746622 -0.217596 0.338117 0.043 Uiso 1 1 calc R . . . .
C28 C 1.2299(6) -0.7489(4) 0.3649(3) 0.0398(19) Uani 1 1 d . . . . .
H28 H 1.270674 -0.807583 0.364763 0.048 Uiso 1 1 calc R . . . .
C11 C 1.4145(6) -0.3707(5) 0.4650(3) 0.0419(19) Uani 1 1 d . . . . .
H11A H 1.367005 -0.383183 0.488497 0.050 Uiso 1 1 calc R . . . .
C88 C 0.5519(5) 0.5226(4) 0.1518(3) 0.0260(14) Uani 1 1 d . . . . .
C26 C 1.2173(6) -0.6067(4) 0.3726(3) 0.0329(16) Uani 1 1 d . . . . .
H26 H 1.249707 -0.567580 0.377991 0.039 Uiso 1 1 calc R . . . .
C31 C 1.1115(5) -0.5778(4) 0.3673(3) 0.0252(14) Uani 1 1 d . . . . .
C30 C 1.0647(6) -0.6356(4) 0.3601(3) 0.0324(16) Uani 1 1 d . . . . .
H30 H 0.992503 -0.616349 0.355302 0.039 Uiso 1 1 calc R . . . .
C51 C 0.5795(5) -0.1061(4) 0.5364(3) 0.0377(18) Uani 1 1 d . . . . .
H51 H 0.574229 -0.100049 0.575692 0.045 Uiso 1 1 calc R . . . .
C82 C 0.8538(6) 0.0997(5) -0.0135(4) 0.0442(19) Uani 1 1 d . . . . .
H82 H 0.814847 0.092646 0.017426 0.053 Uiso 1 1 calc R . . . .
C107 C 0.4778(6) 0.3474(6) 0.2672(3) 0.045(2) Uani 1 1 d . . . . .
C36 C 0.8229(6) -0.3594(5) 0.2428(3) 0.0433(19) Uani 1 1 d . . . . .
H36 H 0.872567 -0.413857 0.235307 0.052 Uiso 1 1 calc R . . . .
C29 C 1.1235(7) -0.7217(4) 0.3599(3) 0.0407(19) Uani 1 1 d . . . . .
H29 H 1.091590 -0.761451 0.356464 0.049 Uiso 1 1 calc R . . . .
C102 C 0.1259(6) 0.3539(5) 0.1994(3) 0.048(2) Uani 1 1 d . . . . .
H102 H 0.156179 0.345901 0.235263 0.057 Uiso 1 1 calc R . . . .
C73 C 0.6038(6) -0.0125(4) -0.1814(3) 0.0304(16) Uani 1 1 d . . . . .
C19 C 1.1746(6) -0.3288(5) 0.3114(3) 0.0340(17) Uani 1 1 d . . . . .
C33 C 0.9702(6) -0.4476(4) 0.3358(3) 0.0332(17) Uani 1 1 d . . . . .
H33 H 0.958586 -0.481633 0.307893 0.040 Uiso 1 1 calc R . . . .
C4 C 1.1508(7) 0.0588(5) 0.6969(3) 0.053(2) Uani 1 1 d . U . . .
H4A H 1.177305 0.073083 0.729769 0.064 Uiso 1 1 calc R . . . .
C72 C 0.6917(7) -0.0729(5) -0.2042(3) 0.045(2) Uani 1 1 d . . . . .
H72 H 0.757787 -0.077877 -0.191979 0.054 Uiso 1 1 calc R . . . .
C13 C 1.5805(6) -0.3658(5) 0.4513(4) 0.049(2) Uani 1 1 d . . . . .
H13 H 1.647615 -0.376455 0.464649 0.059 Uiso 1 1 calc R . . . .
C60 C 0.3105(5) -0.0719(4) -0.1411(2) 0.0243(14) Uani 1 1 d . . . . .
H60 H 0.319734 -0.125860 -0.155192 0.029 Uiso 1 1 calc R . . . .
C5 C 1.1653(8) -0.0235(4) 0.6869(3) 0.055(3) Uani 1 1 d . . . . .
H5 H 1.198225 -0.065406 0.714341 0.066 Uiso 1 1 calc R . . . .
C106 C 0.4441(5) 0.3221(4) 0.2140(3) 0.0311(16) Uani 1 1 d . . . . .
C77 C 0.8169(5) 0.1024(4) -0.0678(3) 0.0322(16) Uani 1 1 d . . . . .
C32 C 1.0492(5) -0.4847(4) 0.3716(3) 0.0252(14) Uani 1 1 d . . . . .
C87 C 0.5128(5) 0.5831(4) 0.1089(3) 0.0270(14) Uani 1 1 d . . . . .
H87 H 0.507419 0.565923 0.072079 0.032 Uiso 1 1 calc R . . . .
C39 C 0.6755(6) -0.2023(5) 0.2641(3) 0.0408(18) Uani 1 1 d . . . . .
H39 H 0.624432 -0.148450 0.271496 0.049 Uiso 1 1 calc R . . . .
C113 C 0.2519(6) 0.1416(5) 0.0547(3) 0.0404(18) Uani 1 1 d D . . . .
H11B H 0.251221 0.094459 0.032231 0.061 Uiso 1 1 calc GR . . . .
H11C H 0.210450 0.195043 0.036356 0.061 Uiso 1 1 calc GR . . . .
H11D H 0.223256 0.138442 0.091680 0.061 Uiso 1 1 calc GR . . . .
C21 C 1.2533(7) -0.3723(7) 0.2159(4) 0.064(2) Uani 1 1 d . U . . .
H21 H 1.319160 -0.380798 0.230316 0.077 Uiso 1 1 calc R . . . .
C61 C 0.2395(5) 0.0004(4) -0.1663(3) 0.0294(16) Uani 1 1 d . . . . .
H61 H 0.199687 -0.004754 -0.196668 0.035 Uiso 1 1 calc R . . . .
C71 C 0.6816(9) -0.1257(6) -0.2451(3) 0.064(3) Uani 1 1 d . . . . .
H71 H 0.741361 -0.168253 -0.259715 0.077 Uiso 1 1 calc R . . . .
C37 C 0.7516(7) -0.3181(6) 0.2029(3) 0.049(2) Uani 1 1 d . . . . .
H37 H 0.753257 -0.343585 0.167895 0.059 Uiso 1 1 calc R . . . .
C43 C 0.7299(7) 0.1591(5) 0.7471(3) 0.046(2) Uani 1 1 d . . . . .
H43 H 0.714184 0.199098 0.776110 0.055 Uiso 1 1 calc R . . . .
C69 C 0.5010(8) -0.0570(6) -0.2431(4) 0.061(3) Uani 1 1 d . . . . .
H69 H 0.435738 -0.050724 -0.257243 0.074 Uiso 1 1 calc R . . . .
C84 C 0.5252(6) 0.6355(5) 0.2157(3) 0.0424(19) Uani 1 1 d . . . . .
H84 H 0.529073 0.654188 0.252360 0.051 Uiso 1 1 calc R . . . .
C97 C 0.8810(6) 0.1609(5) 0.1569(4) 0.045(2) Uani 1 1 d . . . . .
H97 H 0.860553 0.143768 0.123116 0.054 Uiso 1 1 calc R . . . .
C114 C 0.7068(6) 0.3100(5) -0.0016(3) 0.0386(18) Uani 1 1 d D . . . .
H11E H 0.730824 0.304073 -0.040349 0.058 Uiso 1 1 calc GR . . . .
H11F H 0.764444 0.279542 0.023038 0.058 Uiso 1 1 calc GR . . . .
H11G H 0.678808 0.369903 0.008043 0.058 Uiso 1 1 calc GR . . . .
C20 C 1.1691(7) -0.3430(7) 0.2506(3) 0.058(2) Uani 1 1 d . U . . .
C54 C 0.5895(6) -0.1177(5) 0.4221(4) 0.053(2) Uani 1 1 d . . . . .
H54 H 0.590870 -0.119099 0.382599 0.063 Uiso 1 1 calc R . . . .
C42 C 0.6556(6) 0.1316(5) 0.7280(3) 0.044(2) Uani 1 1 d . . . . .
H42 H 0.588807 0.152210 0.744144 0.052 Uiso 1 1 calc R . . . .
C52 C 0.5042(6) -0.1228(5) 0.5084(4) 0.048(2) Uani 1 1 d . . . . .
H52 H 0.448550 -0.129267 0.528160 0.058 Uiso 1 1 calc R . . . .
C55 C 0.6664(6) -0.1030(5) 0.4508(3) 0.042(2) Uani 1 1 d . . . . .
H55 H 0.721847 -0.096591 0.430758 0.051 Uiso 1 1 calc R . . . .
C38 C 0.6783(6) -0.2407(5) 0.2136(3) 0.042(2) Uani 1 1 d . . . . .
H38 H 0.628703 -0.212859 0.185968 0.051 Uiso 1 1 calc R . . . .
C112 C 0.5715(8) 0.3051(8) 0.2876(4) 0.098(5) Uani 1 1 d . . . . .
H112 H 0.615687 0.255448 0.269717 0.118 Uiso 1 1 calc R . . . .
C18 C 1.2683(6) -0.3407(5) 0.3361(3) 0.0380(18) Uani 1 1 d . . . . .
H18 H 1.327844 -0.359576 0.313049 0.046 Uiso 1 1 calc R . . . .
C95 C 1.0009(7) 0.1324(6) 0.2324(5) 0.062(3) Uani 1 1 d . . . . .
H95 H 1.062286 0.096950 0.250201 0.074 Uiso 1 1 calc R . . . .
C93 C 0.8494(6) 0.2585(5) 0.2304(3) 0.0431(19) Uani 1 1 d . . . . .
H93 H 0.807142 0.309555 0.247556 0.052 Uiso 1 1 calc R . . . .
C70 C 0.5881(9) -0.1178(6) -0.2646(4) 0.071(3) Uani 1 1 d . . . . .
H70 H 0.582775 -0.154042 -0.292892 0.085 Uiso 1 1 calc R . . . .
C94 C 0.9403(7) 0.2068(6) 0.2562(4) 0.056(2) Uani 1 1 d . . . . .
H94 H 0.959995 0.223316 0.290391 0.067 Uiso 1 1 calc R . . . .
C108 C 0.4184(7) 0.4211(6) 0.2939(3) 0.052(2) Uani 1 1 d . . . . .
H108 H 0.353656 0.455302 0.278862 0.063 Uiso 1 1 calc R . . . .
C53 C 0.5114(6) -0.1301(5) 0.4514(4) 0.052(2) Uani 1 1 d . . . . .
H53 H 0.461530 -0.143931 0.431864 0.062 Uiso 1 1 calc R . . . .
C12 C 1.5122(7) -0.3850(6) 0.4839(4) 0.059(2) Uani 1 1 d . . . . .
H12A H 1.531854 -0.408376 0.520080 0.071 Uiso 1 1 calc R . . . .
C98 C 0.1431(6) 0.3550(7) 0.0997(4) 0.072(3) Uani 1 1 d . . . . .
H98 H 0.184348 0.348666 0.067129 0.087 Uiso 1 1 calc R . . . .
C96 C 0.9724(7) 0.1091(5) 0.1823(4) 0.059(2) Uani 1 1 d . . . . .
H96 H 1.014946 0.058108 0.165242 0.071 Uiso 1 1 calc R . . . .
C78 C 0.8768(6) 0.1102(6) -0.1117(4) 0.056(2) Uani 1 1 d . . . . .
H78 H 0.854573 0.110082 -0.148946 0.067 Uiso 1 1 calc R . . . .
C109 C 0.4519(9) 0.4461(8) 0.3426(4) 0.076(3) Uani 1 1 d . . . . .
H109 H 0.408129 0.494412 0.361909 0.091 Uiso 1 1 calc R . . . .
C101 C 0.0216(7) 0.3737(8) 0.1941(4) 0.078(3) Uani 1 1 d . . . . .
H101 H -0.019754 0.380858 0.226683 0.094 Uiso 1 1 calc R . . . .
C81 C 0.9463(7) 0.1072(6) -0.0053(4) 0.062(3) Uani 1 1 d . . . . .
H81 H 0.969992 0.106594 0.031684 0.075 Uiso 1 1 calc R . . . .
C79 C 0.9702(8) 0.1183(7) -0.1015(5) 0.077(3) Uani 1 1 d . . . . .
H79 H 1.009995 0.125799 -0.131845 0.092 Uiso 1 1 calc R . . . .
C110 C 0.5415(10) 0.4038(9) 0.3608(5) 0.092(4) Uani 1 1 d . . . . .
H110 H 0.564630 0.422044 0.393292 0.111 Uiso 1 1 calc R . . . .
C22 C 1.2448(9) -0.3896(8) 0.1606(4) 0.085(3) Uani 1 1 d . U . . .
H22 H 1.304397 -0.417267 0.138770 0.102 Uiso 1 1 calc R . . . .
C80 C 1.0050(7) 0.1156(7) -0.0486(5) 0.078(3) Uani 1 1 d . . . . .
H80 H 1.069551 0.119551 -0.042058 0.094 Uiso 1 1 calc R . . . .
C25 C 1.0713(8) -0.3200(8) 0.2275(4) 0.080(3) Uani 1 1 d . U . . .
H25 H 1.012974 -0.299995 0.251320 0.096 Uiso 1 1 calc R . . . .
C111 C 0.6050(9) 0.3329(9) 0.3347(5) 0.123(6) Uani 1 1 d . . . . .
H111 H 0.671896 0.302668 0.348773 0.147 Uiso 1 1 calc R . . . .
C100 C -0.0228(9) 0.3831(8) 0.1432(5) 0.097(4) Uani 1 1 d . U . . .
H100 H -0.094430 0.395935 0.140054 0.116 Uiso 1 1 calc R . . . .
C99 C 0.0386(9) 0.3736(9) 0.0951(5) 0.101(4) Uani 1 1 d . U . . .
H99 H 0.008289 0.379991 0.059360 0.121 Uiso 1 1 calc R . . . .
C23 C 1.1476(10) -0.3658(9) 0.1375(5) 0.111(4) Uani 1 1 d . U . . .
H23 H 1.141328 -0.376404 0.099329 0.133 Uiso 1 1 calc R . . . .
C24 C 1.0568(10) -0.3256(9) 0.1701(5) 0.106(4) Uani 1 1 d . U . . .
H24 H 0.990514 -0.303985 0.153913 0.127 Uiso 1 1 calc R . . . .


_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 Ho1 3.7143(5) 2_756 ?
Ho1 Ho2 3.9172(4) . ?
Ho1 O9 2.348(4) . ?
Ho1 O3 2.307(4) . ?
Ho1 O2 2.389(4) 2_756 ?
Ho1 O10 2.339(4) . ?
Ho1 O1 2.322(4) 2_756 ?
Ho1 O1 2.315(3) . ?
Ho1 N1 2.475(5) . ?
Ho1 O12 2.484(4) . ?
Ho3 Ho3 3.7160(5) 2_655 ?
Ho3 Ho4 3.8915(4) . ?
Ho3 O14 2.376(4) 2_655 ?
Ho3 O13 2.318(3) . ?
Ho3 O13 2.312(4) 2_655 ?
Ho3 O15 2.330(4) . ?
Ho3 O16 2.374(4) . ?
Ho3 O23 2.502(4) . ?
Ho3 O21 2.303(4) . ?
Ho3 N4 2.485(5) . ?
Ho2 O3 2.418(4) . ?
Ho2 O2 2.315(4) 2_756 ?
Ho2 O5 2.339(4) . ?
Ho2 O7 2.336(4) . ?
Ho2 O6 2.323(4) . ?
Ho2 O8 2.341(4) . ?
Ho2 O11 2.404(4) . ?
Ho2 N3 2.586(5) . ?
Ho4 O14 2.324(4) 2_655 ?
Ho4 O17 2.355(4) . ?
Ho4 O24 2.408(4) . ?
Ho4 O21 2.417(4) . ?
Ho4 O18 2.348(4) . ?
Ho4 O19 2.361(4) . ?
Ho4 O20 2.306(4) . ?
Ho4 N6 2.594(5) . ?
O14 C59 1.367(7) . ?
O9 C47 1.251(7) . ?
O13 C58 1.344(7) . ?
O3 C8 1.307(7) . ?
O2 C2 1.349(7) . ?
O10 C49 1.284(7) . ?
O1 C1 1.339(6) . ?
O15 C74 1.257(7) . ?
O16 C76 1.273(7) . ?
O5 C17 1.275(7) . ?
N1 N2 1.423(6) . ?
N1 C7 1.276(8) . ?
O17 C89 1.284(7) . ?
O23 C113 1.448(8) . ?
O24 C114 1.445(7) . ?
O21 C65 1.300(7) . ?
O7 C32 1.289(7) . ?
O18 C91 1.271(7) . ?
O12 C57 1.432(7) . ?
O19 C104 1.282(8) . ?
O20 C106 1.270(7) . ?
O6 C19 1.256(8) . ?
O8 C34 1.264(7) . ?
N2 C8 1.303(7) . ?
O22 N6 1.381(6) . ?
N4 N5 1.401(6) . ?
N4 C64 1.286(7) . ?
O11 C56 1.417(7) . ?
N5 C65 1.314(7) . ?
O4 N3 1.392(6) . ?
C67 C66 1.484(9) . ?
C8 C9 1.479(8) . ?
N6 C66 1.278(8) . ?
N3 C9 1.287(7) . ?
C10 C9 1.487(8) . ?
C76 C75 1.376(9) . ?
C76 C77 1.498(9) . ?
C74 C75 1.415(10) . ?
C74 C73 1.505(9) . ?
C1 C2 1.429(8) . ?
C1 C6 1.406(8) . ?
C63 C64 1.450(8) . ?
C63 C58 1.406(8) . ?
C63 C62 1.414(8) . ?
C58 C59 1.430(8) . ?
C44 C45 1.378(9) . ?
C44 C43 1.363(11) . ?
C35 C34 1.490(9) . ?
C35 C40 1.384(9) . ?
C35 C36 1.399(9) . ?
C103 C104 1.501(10) . ?
C103 C102 1.400(10) . ?
C103 C98 1.376(11) . ?
C59 C60 1.371(8) . ?
C17 C16 1.492(9) . ?
C17 C18 1.399(9) . ?
C89 C90 1.381(10) . ?
C89 C88 1.490(8) . ?
C85 C86 1.344(10) . ?
C85 C84 1.362(11) . ?
C65 C66 1.483(8) . ?
C7 C6 1.460(8) . ?
C45 C46 1.388(9) . ?
C2 C3 1.381(8) . ?
C68 C73 1.397(11) . ?
C68 C69 1.387(10) . ?
C50 C49 1.484(9) . ?
C50 C51 1.391(9) . ?
C50 C55 1.394(10) . ?
C16 C15 1.383(9) . ?
C16 C11 1.380(10) . ?
C46 C47 1.496(8) . ?
C46 C41 1.381(9) . ?
C3 C4 1.398(9) . ?
C47 C48 1.420(9) . ?
C6 C5 1.383(9) . ?
C14 C15 1.379(10) . ?
C14 C13 1.373(12) . ?
C62 C61 1.370(8) . ?
C90 C91 1.429(9) . ?
C86 C87 1.406(9) . ?
C41 C42 1.392(9) . ?
C27 C28 1.365(10) . ?
C27 C26 1.379(9) . ?
C92 C91 1.481(9) . ?
C92 C97 1.381(10) . ?
C92 C93 1.381(10) . ?
C83 C88 1.395(9) . ?
C83 C84 1.384(10) . ?
C48 C49 1.374(8) . ?
C105 C104 1.390(9) . ?
C105 C106 1.391(10) . ?
C34 C33 1.432(10) . ?
C40 C39 1.377(10) . ?
C28 C29 1.396(11) . ?
C11 C12 1.382(11) . ?
C88 C87 1.408(9) . ?
C26 C31 1.387(10) . ?
C31 C30 1.391(9) . ?
C31 C32 1.506(9) . ?
C30 C29 1.391(9) . ?
C51 C52 1.379(10) . ?
C82 C77 1.403(11) . ?
C82 C81 1.371(11) . ?
C107 C106 1.493(9) . ?
C107 C112 1.337(12) . ?
C107 C108 1.387(11) . ?
C36 C37 1.374(11) . ?
C102 C101 1.382(11) . ?
C73 C72 1.393(10) . ?
C19 C20 1.494(9) . ?
C19 C18 1.393(10) . ?
C33 C32 1.359(10) . ?
C4 C5 1.370(9) . ?
C72 C71 1.390(11) . ?
C13 C12 1.359(11) . ?
C60 C61 1.397(9) . ?
C77 C78 1.376(10) . ?
C39 C38 1.382(11) . ?
C21 C20 1.376(11) . ?
C21 C22 1.380(12) . ?
C71 C70 1.358(14) . ?
C37 C38 1.365(11) . ?
C43 C42 1.382(11) . ?
C69 C70 1.377(13) . ?
C97 C96 1.398(11) . ?
C20 C25 1.398(13) . ?
C54 C55 1.389(10) . ?
C54 C53 1.376(11) . ?
C52 C53 1.376(12) . ?
C112 C111 1.388(13) . ?
C95 C94 1.368(13) . ?
C95 C96 1.383(13) . ?
C93 C94 1.397(11) . ?
C108 C109 1.397(12) . ?
C98 C99 1.387(13) . ?
C78 C79 1.396(12) . ?
C109 C110 1.272(15) . ?
C101 C100 1.360(15) . ?
C81 C80 1.358(13) . ?
C79 C80 1.360(14) . ?
C110 C111 1.364(14) . ?
C22 C23 1.390(16) . ?
C25 C24 1.404(14) . ?
C100 C99 1.407(14) . ?
C23 C24 1.432(16) . ?

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
Ho1 Ho1 Ho2 130.868(12) 2_756 . ?
O9 Ho1 Ho1 90.91(10) . 2_756 ?
O9 Ho1 Ho2 134.92(10) . . ?
O9 Ho1 O2 142.36(14) . 2_756 ?
O9 Ho1 N1 77.15(16) . . ?
O9 Ho1 O12 145.28(14) . . ?
O3 Ho1 Ho1 152.04(10) . 2_756 ?
O3 Ho1 Ho2 34.91(9) . . ?
O3 Ho1 O9 113.51(14) . . ?
O3 Ho1 O2 67.86(13) . 2_756 ?
O3 Ho1 O10 84.08(14) . . ?
O3 Ho1 O1 133.52(14) . . ?
O3 Ho1 O1 136.55(13) . 2_756 ?
O3 Ho1 N1 65.22(14) . . ?
O3 Ho1 O12 74.79(14) . . ?
O2 Ho1 Ho1 101.49(9) 2_756 2_756 ?
O2 Ho1 Ho2 33.02(9) 2_756 . ?
O2 Ho1 N1 128.78(14) 2_756 . ?
O2 Ho1 O12 72.36(13) 2_756 . ?
O10 Ho1 Ho1 118.51(11) . 2_756 ?
O10 Ho1 Ho2 74.35(9) . . ?
O10 Ho1 O9 70.05(14) . . ?
O10 Ho1 O2 72.81(13) . 2_756 ?
O10 Ho1 N1 120.28(16) . . ?
O10 Ho1 O12 144.03(13) . . ?
O1 Ho1 Ho1 36.72(9) 2_756 2_756 ?
O1 Ho1 Ho1 36.85(9) . 2_756 ?
O1 Ho1 Ho2 102.40(9) 2_756 . ?
O1 Ho1 Ho2 146.54(10) . . ?
O1 Ho1 O9 105.16(14) 2_756 . ?
O1 Ho1 O9 76.29(14) . . ?
O1 Ho1 O2 132.09(13) . 2_756 ?
O1 Ho1 O2 69.53(12) 2_756 2_756 ?
O1 Ho1 O10 91.36(14) 2_756 . ?
O1 Ho1 O10 137.90(14) . . ?
O1 Ho1 O1 73.58(14) . 2_756 ?
O1 Ho1 N1 74.05(14) . . ?
O1 Ho1 N1 145.87(14) 2_756 . ?
O1 Ho1 O12 84.79(14) 2_756 . ?
O1 Ho1 O12 74.90(13) . . ?
N1 Ho1 Ho1 110.26(11) . 2_756 ?
N1 Ho1 Ho2 98.60(11) . . ?
N1 Ho1 O12 76.64(16) . . ?
O12 Ho1 Ho1 77.34(10) . 2_756 ?
O12 Ho1 Ho2 71.65(9) . . ?
Ho3 Ho3 Ho4 132.666(12) 2_655 . ?
O14 Ho3 Ho3 101.34(9) 2_655 2_655 ?
O14 Ho3 Ho4 33.68(9) 2_655 . ?
O14 Ho3 O23 73.42(14) 2_655 . ?
O14 Ho3 N4 128.21(14) 2_655 . ?
O13 Ho3 Ho3 36.68(9) 2_655 2_655 ?
O13 Ho3 Ho3 36.57(9) . 2_655 ?
O13 Ho3 Ho4 148.02(9) . . ?
O13 Ho3 Ho4 103.82(9) 2_655 . ?
O13 Ho3 O14 130.85(13) . 2_655 ?
O13 Ho3 O14 70.13(12) 2_655 2_655 ?
O13 Ho3 O13 73.25(15) 2_655 . ?
O13 Ho3 O15 75.07(14) . . ?
O13 Ho3 O15 102.20(14) 2_655 . ?
O13 Ho3 O16 89.98(14) 2_655 . ?
O13 Ho3 O16 137.49(14) . . ?
O13 Ho3 O23 89.59(14) 2_655 . ?
O13 Ho3 O23 74.70(13) . . ?
O13 Ho3 N4 147.03(14) 2_655 . ?
O13 Ho3 N4 74.97(14) . . ?
O15 Ho3 Ho3 88.32(10) . 2_655 ?
O15 Ho3 Ho4 134.99(10) . . ?
O15 Ho3 O14 143.96(14) . 2_655 ?
O15 Ho3 O16 70.71(14) . . ?
O15 Ho3 O23 142.62(14) . . ?
O15 Ho3 N4 77.67(16) . . ?
O16 Ho3 Ho3 117.36(10) . 2_655 ?
O16 Ho3 Ho4 73.22(10) . . ?
O16 Ho3 O14 74.06(14) . 2_655 ?
O16 Ho3 O23 145.52(14) . . ?
O16 Ho3 N4 119.92(15) . . ?
O23 Ho3 Ho3 80.27(9) . 2_655 ?
O23 Ho3 Ho4 73.44(9) . . ?
O21 Ho3 Ho3 155.88(10) . 2_655 ?
O21 Ho3 Ho4 35.43(10) . . ?
O21 Ho3 O14 68.99(13) . 2_655 ?
O21 Ho3 O13 135.28(14) . . ?
O21 Ho3 O13 138.98(13) . 2_655 ?
O21 Ho3 O15 112.70(14) . . ?
O21 Ho3 O16 82.15(14) . . ?
O21 Ho3 O23 75.81(13) . . ?
O21 Ho3 N4 64.88(14) . . ?
N4 Ho3 Ho3 111.12(10) . 2_655 ?
N4 Ho3 Ho4 98.41(10) . . ?
N4 Ho3 O23 73.67(15) . . ?
O3 Ho2 Ho1 33.10(9) . . ?
O3 Ho2 N3 60.89(14) . . ?
O2 Ho2 Ho1 34.22(9) 2_756 . ?
O2 Ho2 O3 67.25(13) 2_756 . ?
O2 Ho2 O5 87.91(14) 2_756 . ?
O2 Ho2 O7 164.88(14) 2_756 . ?
O2 Ho2 O6 89.89(14) 2_756 . ?
O2 Ho2 O8 94.88(14) 2_756 . ?
O2 Ho2 O11 83.57(14) 2_756 . ?
O2 Ho2 N3 127.85(14) 2_756 . ?
O5 Ho2 Ho1 81.87(10) . . ?
O5 Ho2 O3 76.05(14) . . ?
O5 Ho2 O8 142.85(14) . . ?
O5 Ho2 O11 146.14(15) . . ?
O5 Ho2 N3 75.22(16) . . ?
O7 Ho2 Ho1 160.26(10) . . ?
O7 Ho2 O3 127.60(14) . . ?
O7 Ho2 O5 98.21(15) . . ?
O7 Ho2 O8 71.91(14) . . ?
O7 Ho2 O11 98.40(15) . . ?
O7 Ho2 N3 67.24(15) . . ?
O6 Ho2 Ho1 119.18(11) . . ?
O6 Ho2 O3 141.07(14) . . ?
O6 Ho2 O5 71.87(15) . . ?
O6 Ho2 O7 79.03(15) . . ?
O6 Ho2 O8 71.10(14) . . ?
O6 Ho2 O11 140.50(16) . . ?
O6 Ho2 N3 128.11(16) . . ?
O8 Ho2 Ho1 119.35(10) . . ?
O8 Ho2 O3 138.65(14) . . ?
O8 Ho2 O11 70.73(15) . . ?
O8 Ho2 N3 127.80(15) . . ?
O11 Ho2 Ho1 72.75(10) . . ?
O11 Ho2 O3 70.42(14) . . ?
O11 Ho2 N3 84.40(16) . . ?
N3 Ho2 Ho1 93.96(10) . . ?
O14 Ho4 Ho3 34.54(9) 2_655 . ?
O14 Ho4 O17 161.84(14) 2_655 . ?
O14 Ho4 O24 86.18(14) 2_655 . ?
O14 Ho4 O21 67.94(13) 2_655 . ?
O14 Ho4 O18 89.58(14) 2_655 . ?
O14 Ho4 O19 88.46(15) 2_655 . ?
O14 Ho4 N6 128.29(14) 2_655 . ?
O17 Ho4 Ho3 154.61(11) . . ?
O17 Ho4 O24 86.16(15) . . ?
O17 Ho4 O21 124.62(14) . . ?
O17 Ho4 O19 107.10(15) . . ?
O17 Ho4 N6 66.87(15) . . ?
O24 Ho4 Ho3 74.45(10) . . ?
O24 Ho4 O21 71.66(14) . . ?
O24 Ho4 N6 82.99(16) . . ?
O21 Ho4 Ho3 33.53(9) . . ?
O21 Ho4 N6 60.63(14) . . ?
O18 Ho4 Ho3 115.21(10) . . ?
O18 Ho4 O17 72.37(14) . . ?
O18 Ho4 O24 71.77(15) . . ?
O18 Ho4 O21 137.93(14) . . ?
O18 Ho4 O19 142.97(15) . . ?
O18 Ho4 N6 133.02(15) . . ?
O19 Ho4 Ho3 81.60(11) . . ?
O19 Ho4 O24 144.84(15) . . ?
O19 Ho4 O21 74.12(14) . . ?
O19 Ho4 N6 73.35(16) . . ?
O20 Ho4 Ho3 126.33(11) . . ?
O20 Ho4 O14 98.09(14) . 2_655 ?
O20 Ho4 O17 78.84(15) . . ?
O20 Ho4 O24 144.02(16) . . ?
O20 Ho4 O21 142.84(14) . . ?
O20 Ho4 O18 72.56(15) . . ?
O20 Ho4 O19 71.14(15) . . ?
O20 Ho4 N6 119.33(16) . . ?
N6 Ho4 Ho3 94.14(11) . . ?
Ho4 O14 Ho3 111.77(15) 2_655 2_655 ?
C59 O14 Ho3 114.9(3) . 2_655 ?
C59 O14 Ho4 132.4(3) . 2_655 ?
C47 O9 Ho1 137.3(4) . . ?
Ho3 O13 Ho3 106.75(15) 2_655 . ?
C58 O13 Ho3 128.8(3) . . ?
C58 O13 Ho3 118.3(3) . 2_655 ?
Ho1 O3 Ho2 111.99(15) . . ?
C8 O3 Ho1 120.5(3) . . ?
C8 O3 Ho2 125.7(3) . . ?
Ho2 O2 Ho1 112.76(15) 2_756 2_756 ?
C2 O2 Ho1 114.6(3) . 2_756 ?
C2 O2 Ho2 132.2(3) . 2_756 ?
C49 O10 Ho1 136.5(4) . . ?
Ho1 O1 Ho1 106.42(14) . 2_756 ?
C1 O1 Ho1 118.0(3) . 2_756 ?
C1 O1 Ho1 131.5(3) . . ?
C74 O15 Ho3 133.9(4) . . ?
C76 O16 Ho3 133.6(4) . . ?
C17 O5 Ho2 134.9(4) . . ?
N2 N1 Ho1 117.6(3) . . ?
C7 N1 Ho1 130.3(4) . . ?
C7 N1 N2 112.1(5) . . ?
C89 O17 Ho4 132.4(4) . . ?
C113 O23 Ho3 129.2(4) . . ?
C114 O24 Ho4 129.4(4) . . ?
Ho3 O21 Ho4 111.04(16) . . ?
C65 O21 Ho3 121.2(3) . . ?
C65 O21 Ho4 124.5(3) . . ?
C32 O7 Ho2 135.1(4) . . ?
C91 O18 Ho4 133.7(4) . . ?
C57 O12 Ho1 129.7(4) . . ?
C104 O19 Ho4 130.3(4) . . ?
C106 O20 Ho4 130.7(4) . . ?
C19 O6 Ho2 136.7(5) . . ?
C34 O8 Ho2 135.4(4) . . ?
C8 N2 N1 110.3(5) . . ?
N5 N4 Ho3 117.9(3) . . ?
C64 N4 Ho3 128.7(4) . . ?
C64 N4 N5 113.4(5) . . ?
C56 O11 Ho2 129.9(4) . . ?
C65 N5 N4 110.7(5) . . ?
O3 C8 C9 116.4(5) . . ?
N2 C8 O3 126.1(5) . . ?
N2 C8 C9 117.5(5) . . ?
O22 N6 Ho4 122.1(4) . . ?
C66 N6 Ho4 122.8(4) . . ?
C66 N6 O22 114.5(5) . . ?
O4 N3 Ho2 122.1(3) . . ?
C9 N3 Ho2 123.5(4) . . ?
C9 N3 O4 114.1(5) . . ?
O16 C76 C75 124.9(6) . . ?
O16 C76 C77 116.1(6) . . ?
C75 C76 C77 119.0(6) . . ?
O15 C74 C75 123.3(6) . . ?
O15 C74 C73 116.0(6) . . ?
C75 C74 C73 120.7(6) . . ?
O1 C1 C2 117.4(5) . . ?
O1 C1 C6 123.6(5) . . ?
C6 C1 C2 118.9(5) . . ?
C58 C63 C64 125.3(5) . . ?
C58 C63 C62 119.7(5) . . ?
C62 C63 C64 115.0(5) . . ?
N4 C64 C63 125.8(5) . . ?
O13 C58 C63 123.9(5) . . ?
O13 C58 C59 117.6(5) . . ?
C63 C58 C59 118.4(5) . . ?
C43 C44 C45 120.0(7) . . ?
C40 C35 C34 119.0(6) . . ?
C40 C35 C36 117.0(6) . . ?
C36 C35 C34 123.8(6) . . ?
C102 C103 C104 121.6(7) . . ?
C98 C103 C104 118.4(7) . . ?
C98 C103 C102 120.0(7) . . ?
O14 C59 C58 117.9(5) . . ?
O14 C59 C60 121.9(5) . . ?
C60 C59 C58 120.2(5) . . ?
O5 C17 C16 117.3(5) . . ?
O5 C17 C18 124.1(6) . . ?
C18 C17 C16 118.6(6) . . ?
O17 C89 C90 124.7(6) . . ?
O17 C89 C88 116.7(6) . . ?
C90 C89 C88 118.5(6) . . ?
C86 C85 C84 121.7(7) . . ?
C8 C9 C10 123.8(5) . . ?
N3 C9 C8 111.6(5) . . ?
N3 C9 C10 124.6(5) . . ?
O21 C65 N5 125.3(5) . . ?
O21 C65 C66 116.7(5) . . ?
N5 C65 C66 118.0(5) . . ?
N1 C7 C6 126.1(6) . . ?
C44 C45 C46 121.7(7) . . ?
C76 C75 C74 123.6(6) . . ?
O2 C2 C1 118.3(5) . . ?
O2 C2 C3 122.0(5) . . ?
C3 C2 C1 119.8(5) . . ?
C69 C68 C73 119.3(8) . . ?
C51 C50 C49 122.9(7) . . ?
C51 C50 C55 118.1(7) . . ?
C55 C50 C49 119.0(6) . . ?
C15 C16 C17 123.0(6) . . ?
C11 C16 C17 118.6(6) . . ?
C11 C16 C15 118.4(7) . . ?
C45 C46 C47 118.6(6) . . ?
C41 C46 C45 117.6(6) . . ?
C41 C46 C47 123.8(6) . . ?
C2 C3 C4 120.3(6) . . ?
N6 C66 C67 125.1(6) . . ?
N6 C66 C65 111.2(5) . . ?
C65 C66 C67 123.7(5) . . ?
O9 C47 C46 116.9(6) . . ?
O9 C47 C48 123.5(5) . . ?
C48 C47 C46 119.6(6) . . ?
C1 C6 C7 124.5(6) . . ?
C5 C6 C1 119.3(6) . . ?
C5 C6 C7 116.2(6) . . ?
C13 C14 C15 119.4(8) . . ?
C61 C62 C63 120.5(6) . . ?
C89 C90 C91 125.6(6) . . ?
C14 C15 C16 121.3(7) . . ?
C85 C86 C87 119.8(6) . . ?
C46 C41 C42 121.0(7) . . ?
C28 C27 C26 120.5(7) . . ?
C97 C92 C91 117.9(6) . . ?
C93 C92 C91 123.6(7) . . ?
C93 C92 C97 118.4(7) . . ?
C84 C83 C88 119.7(7) . . ?
C49 C48 C47 122.6(6) . . ?
O10 C49 C50 114.6(5) . . ?
O10 C49 C48 124.7(6) . . ?
C48 C49 C50 120.7(6) . . ?
O18 C91 C90 122.0(6) . . ?
O18 C91 C92 118.4(6) . . ?
C90 C91 C92 119.7(6) . . ?
C104 C105 C106 124.8(6) . . ?
O8 C34 C35 116.2(6) . . ?
O8 C34 C33 122.4(6) . . ?
C33 C34 C35 121.3(6) . . ?
O19 C104 C103 116.9(6) . . ?
O19 C104 C105 123.6(6) . . ?
C105 C104 C103 119.5(6) . . ?
C39 C40 C35 122.4(7) . . ?
C27 C28 C29 120.3(7) . . ?
C16 C11 C12 120.0(7) . . ?
C83 C88 C89 121.8(6) . . ?
C83 C88 C87 118.9(6) . . ?
C87 C88 C89 119.4(6) . . ?
C27 C26 C31 120.3(6) . . ?
C26 C31 C30 119.4(6) . . ?
C26 C31 C32 119.3(6) . . ?
C30 C31 C32 121.3(6) . . ?
C31 C30 C29 120.1(7) . . ?
C52 C51 C50 121.9(8) . . ?
C81 C82 C77 119.7(8) . . ?
C112 C107 C106 121.2(8) . . ?
C112 C107 C108 116.9(8) . . ?
C108 C107 C106 121.6(8) . . ?
C37 C36 C35 121.1(8) . . ?
C30 C29 C28 119.3(7) . . ?
C101 C102 C103 119.7(8) . . ?
C68 C73 C74 118.8(6) . . ?
C72 C73 C74 121.6(7) . . ?
C72 C73 C68 119.6(7) . . ?
O6 C19 C20 116.7(6) . . ?
O6 C19 C18 122.8(6) . . ?
C18 C19 C20 120.4(6) . . ?
C32 C33 C34 124.2(6) . . ?
C5 C4 C3 119.6(6) . . ?
C71 C72 C73 119.2(9) . . ?
C12 C13 C14 120.1(8) . . ?
C59 C60 C61 120.9(6) . . ?
C4 C5 C6 122.0(6) . . ?
O20 C106 C105 122.4(6) . . ?
O20 C106 C107 117.6(6) . . ?
C105 C106 C107 120.0(6) . . ?
C82 C77 C76 119.0(6) . . ?
C78 C77 C76 122.4(7) . . ?
C78 C77 C82 118.6(7) . . ?
O7 C32 C31 114.9(6) . . ?
O7 C32 C33 125.5(6) . . ?
C33 C32 C31 119.5(5) . . ?
C86 C87 C88 119.4(6) . . ?
C40 C39 C38 118.6(7) . . ?
C20 C21 C22 121.8(9) . . ?
C62 C61 C60 120.1(6) . . ?
C70 C71 C72 121.4(9) . . ?
C38 C37 C36 120.1(8) . . ?
C44 C43 C42 119.9(7) . . ?
C70 C69 C68 120.9(9) . . ?
C85 C84 C83 120.4(7) . . ?
C92 C97 C96 120.8(8) . . ?
C21 C20 C19 124.0(8) . . ?
C21 C20 C25 118.7(8) . . ?
C25 C20 C19 117.1(7) . . ?
C53 C54 C55 119.7(8) . . ?
C43 C42 C41 119.7(7) . . ?
C53 C52 C51 118.8(7) . . ?
C54 C55 C50 120.4(7) . . ?
C37 C38 C39 120.7(7) . . ?
C107 C112 C111 120.7(10) . . ?
C19 C18 C17 124.8(6) . . ?
C94 C95 C96 119.7(8) . . ?
C92 C93 C94 121.0(8) . . ?
C71 C70 C69 119.6(8) . . ?
C95 C94 C93 120.1(8) . . ?
C107 C108 C109 121.3(10) . . ?
C54 C53 C52 121.1(7) . . ?
C13 C12 C11 120.8(8) . . ?
C103 C98 C99 119.6(9) . . ?
C95 C96 C97 119.8(8) . . ?
C77 C78 C79 119.8(9) . . ?
C110 C109 C108 119.6(10) . . ?
C100 C101 C102 121.1(9) . . ?
C80 C81 C82 121.7(9) . . ?
C80 C79 C78 121.0(9) . . ?
C109 C110 C111 121.5(10) . . ?
C21 C22 C23 119.0(10) . . ?
C81 C80 C79 119.2(9) . . ?
C20 C25 C24 122.0(10) . . ?
C110 C111 C112 119.8(11) . . ?
C101 C100 C99 119.2(10) . . ?
C98 C99 C100 120.5(11) . . ?
C22 C23 C24 121.4(11) . . ?
C25 C24 C23 116.2(12) . . ?

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 O9 C47 C46 -156.7(4) . . . . ?
Ho1 O9 C47 C48 21.9(9) . . . . ?
Ho1 O3 C8 N2 -2.7(8) . . . . ?
Ho1 O3 C8 C9 180.0(4) . . . . ?
Ho1 O2 C2 C1 -13.6(7) 2_756 . . . ?
Ho1 O2 C2 C3 166.4(6) 2_756 . . . ?
Ho1 O10 C49 C50 161.1(4) . . . . ?
Ho1 O10 C49 C48 -18.6(10) . . . . ?
Ho1 O1 C1 C2 8.4(7) 2_756 . . . ?
Ho1 O1 C1 C2 -145.5(4) . . . . ?
Ho1 O1 C1 C6 37.5(8) . . . . ?
Ho1 O1 C1 C6 -168.6(5) 2_756 . . . ?
Ho1 N1 N2 C8 5.6(6) . . . . ?
Ho1 N1 C7 C6 -2.2(10) . . . . ?
Ho3 O14 C59 C58 9.7(6) 2_655 . . . ?
Ho3 O14 C59 C60 -171.7(5) 2_655 . . . ?
Ho3 O13 C58 C63 172.2(4) 2_655 . . . ?
Ho3 O13 C58 C63 -39.3(8) . . . . ?
Ho3 O13 C58 C59 -6.3(6) 2_655 . . . ?
Ho3 O13 C58 C59 142.1(4) . . . . ?
Ho3 O15 C74 C75 -32.8(9) . . . . ?
Ho3 O15 C74 C73 145.3(5) . . . . ?
Ho3 O16 C76 C75 17.5(10) . . . . ?
Ho3 O16 C76 C77 -161.9(4) . . . . ?
Ho3 O21 C65 N5 1.7(8) . . . . ?
Ho3 O21 C65 C66 -179.9(4) . . . . ?
Ho3 N4 N5 C65 0.2(6) . . . . ?
Ho3 N4 C64 C63 -1.2(9) . . . . ?
Ho2 O3 C8 N2 160.8(5) . . . . ?
Ho2 O3 C8 C9 -16.4(7) . . . . ?
Ho2 O2 C2 C1 175.0(4) 2_756 . . . ?
Ho2 O2 C2 C3 -5.0(9) 2_756 . . . ?
Ho2 O5 C17 C16 -165.6(4) . . . . ?
Ho2 O5 C17 C18 12.4(10) . . . . ?
Ho2 O7 C32 C31 169.2(4) . . . . ?
Ho2 O7 C32 C33 -7.8(10) . . . . ?
Ho2 O6 C19 C20 160.3(6) . . . . ?
Ho2 O6 C19 C18 -19.9(11) . . . . ?
Ho2 O8 C34 C35 -152.1(4) . . . . ?
Ho2 O8 C34 C33 25.9(9) . . . . ?
Ho2 N3 C9 C8 2.7(7) . . . . ?
Ho2 N3 C9 C10 -175.5(5) . . . . ?
Ho4 O14 C59 C58 177.4(4) 2_655 . . . ?
Ho4 O14 C59 C60 -4.0(8) 2_655 . . . ?
Ho4 O17 C89 C90 19.2(10) . . . . ?
Ho4 O17 C89 C88 -162.3(4) . . . . ?
Ho4 O21 C65 N5 -156.2(4) . . . . ?
Ho4 O21 C65 C66 22.2(7) . . . . ?
Ho4 O18 C91 C90 -25.7(9) . . . . ?
Ho4 O18 C91 C92 153.2(4) . . . . ?
Ho4 O19 C104 C103 158.7(5) . . . . ?
Ho4 O19 C104 C105 -21.3(10) . . . . ?
Ho4 O20 C106 C105 35.8(10) . . . . ?
Ho4 O20 C106 C107 -143.5(5) . . . . ?
Ho4 N6 C66 C67 173.1(5) . . . . ?
Ho4 N6 C66 C65 -9.2(7) . . . . ?
O14 C59 C60 C61 179.5(6) . . . . ?
O9 C47 C48 C49 -3.2(10) . . . . ?
O13 C58 C59 O14 -2.6(8) . . . . ?
O13 C58 C59 C60 178.8(5) . . . . ?
O3 C8 C9 N3 7.9(8) . . . . ?
O3 C8 C9 C10 -173.9(6) . . . . ?
O2 C2 C3 C4 -177.5(7) . . . . ?
O1 C1 C2 O2 3.9(8) . . . . ?
O1 C1 C2 C3 -176.1(6) . . . . ?
O1 C1 C6 C7 -6.4(11) . . . . ?
O1 C1 C6 C5 174.7(7) . . . . ?
O15 C74 C75 C76 4.4(11) . . . . ?
O15 C74 C73 C68 17.0(9) . . . . ?
O15 C74 C73 C72 -160.1(6) . . . . ?
O16 C76 C75 C74 2.5(11) . . . . ?
O16 C76 C77 C82 35.1(9) . . . . ?
O16 C76 C77 C78 -146.9(7) . . . . ?
O5 C17 C16 C15 -146.9(6) . . . . ?
O5 C17 C16 C11 33.3(9) . . . . ?
O5 C17 C18 C19 4.9(12) . . . . ?
N1 N2 C8 O3 -2.1(9) . . . . ?
N1 N2 C8 C9 175.1(5) . . . . ?
N1 C7 C6 C1 -10.6(12) . . . . ?
N1 C7 C6 C5 168.4(8) . . . . ?
O17 C89 C90 C91 4.3(11) . . . . ?
O17 C89 C88 C83 139.6(6) . . . . ?
O17 C89 C88 C87 -39.8(9) . . . . ?
O21 C65 C66 C67 170.7(6) . . . . ?
O21 C65 C66 N6 -7.1(8) . . . . ?
O6 C19 C20 C21 -176.6(9) . . . . ?
O6 C19 C20 C25 7.4(13) . . . . ?
O6 C19 C18 C17 -1.7(13) . . . . ?
O8 C34 C33 C32 -2.8(10) . . . . ?
N2 N1 C7 C6 177.4(6) . . . . ?
N2 C8 C9 N3 -169.6(6) . . . . ?
N2 C8 C9 C10 8.6(9) . . . . ?
O22 N6 C66 C67 1.4(9) . . . . ?
O22 N6 C66 C65 179.1(5) . . . . ?
N4 N5 C65 O21 -1.2(8) . . . . ?
N4 N5 C65 C66 -179.6(5) . . . . ?
N5 N4 C64 C63 -179.6(5) . . . . ?
N5 C65 C66 C67 -10.8(9) . . . . ?
N5 C65 C66 N6 171.4(5) . . . . ?
O4 N3 C9 C8 177.5(5) . . . . ?
O4 N3 C9 C10 -0.7(9) . . . . ?
C76 C77 C78 C79 179.7(8) . . . . ?
C74 C73 C72 C71 175.5(7) . . . . ?
C1 C2 C3 C4 2.6(12) . . . . ?
C1 C6 C5 C4 -0.2(14) . . . . ?
C63 C58 C59 O14 178.8(5) . . . . ?
C63 C58 C59 C60 0.2(8) . . . . ?
C63 C62 C61 C60 1.0(10) . . . . ?
C64 N4 N5 C65 178.8(5) . . . . ?
C64 C63 C58 O13 3.6(9) . . . . ?
C64 C63 C58 C59 -177.9(5) . . . . ?
C64 C63 C62 C61 177.3(6) . . . . ?
C58 C63 C64 N4 16.7(9) . . . . ?
C58 C63 C62 C61 -2.7(9) . . . . ?
C58 C59 C60 C61 -2.0(9) . . . . ?
C44 C45 C46 C47 176.8(7) . . . . ?
C44 C45 C46 C41 -2.2(11) . . . . ?
C44 C43 C42 C41 -0.6(13) . . . . ?
C35 C34 C33 C32 175.1(6) . . . . ?
C35 C40 C39 C38 -0.2(11) . . . . ?
C35 C36 C37 C38 -1.5(12) . . . . ?
C103 C102 C101 C100 1.8(17) . . . . ?
C103 C98 C99 C100 0(2) . . . . ?
C59 C60 C61 C62 1.4(10) . . . . ?
C17 C16 C15 C14 -179.4(6) . . . . ?
C17 C16 C11 C12 177.9(7) . . . . ?
C89 C90 C91 O18 -1.5(11) . . . . ?
C89 C90 C91 C92 179.7(7) . . . . ?
C89 C88 C87 C86 -178.9(6) . . . . ?
C85 C86 C87 C88 -0.5(9) . . . . ?
C7 N1 N2 C8 -174.0(6) . . . . ?
C7 C6 C5 C4 -179.2(9) . . . . ?
C45 C44 C43 C42 0.2(13) . . . . ?
C45 C46 C47 O9 9.1(9) . . . . ?
C45 C46 C47 C48 -169.5(6) . . . . ?
C45 C46 C41 C42 1.8(11) . . . . ?
C75 C76 C77 C82 -144.4(7) . . . . ?
C75 C76 C77 C78 33.6(10) . . . . ?
C75 C74 C73 C68 -164.9(7) . . . . ?
C75 C74 C73 C72 18.0(10) . . . . ?
C2 C1 C6 C7 176.7(6) . . . . ?
C2 C1 C6 C5 -2.2(11) . . . . ?
C2 C3 C4 C5 -5.0(14) . . . . ?
C68 C73 C72 C71 -1.6(11) . . . . ?
C68 C69 C70 C71 -1.3(16) . . . . ?
C50 C51 C52 C53 -1.1(12) . . . . ?
C16 C17 C18 C19 -177.2(7) . . . . ?
C16 C11 C12 C13 1.5(14) . . . . ?
C46 C47 C48 C49 175.3(6) . . . . ?
C46 C41 C42 C43 -0.4(12) . . . . ?
C3 C4 C5 C6 3.9(15) . . . . ?
C47 C46 C41 C42 -177.2(7) . . . . ?
C47 C48 C49 O10 1.9(10) . . . . ?
C47 C48 C49 C50 -177.8(6) . . . . ?
C6 C1 C2 O2 -178.9(6) . . . . ?
C6 C1 C2 C3 1.1(10) . . . . ?
C14 C13 C12 C11 0.6(14) . . . . ?
C62 C63 C64 N4 -163.3(6) . . . . ?
C62 C63 C58 O13 -176.4(5) . . . . ?
C62 C63 C58 C59 2.1(8) . . . . ?
C90 C89 C88 C83 -41.9(9) . . . . ?
C90 C89 C88 C87 138.8(7) . . . . ?
C15 C16 C11 C12 -1.9(12) . . . . ?
C15 C14 C13 C12 -2.2(12) . . . . ?
C86 C85 C84 C83 0.3(12) . . . . ?
C41 C46 C47 O9 -171.9(6) . . . . ?
C41 C46 C47 C48 9.5(10) . . . . ?
C27 C28 C29 C30 0.1(11) . . . . ?
C27 C26 C31 C30 0.7(10) . . . . ?
C27 C26 C31 C32 178.6(6) . . . . ?
C92 C97 C96 C95 2.1(13) . . . . ?
C92 C93 C94 C95 -1.1(12) . . . . ?
C83 C88 C87 C86 1.7(9) . . . . ?
C49 C50 C51 C52 -177.5(7) . . . . ?
C49 C50 C55 C54 179.3(7) . . . . ?
C91 C92 C97 C96 -179.9(7) . . . . ?
C91 C92 C93 C94 179.3(7) . . . . ?
C34 C35 C40 C39 176.0(6) . . . . ?
C34 C35 C36 C37 -175.0(7) . . . . ?
C34 C33 C32 O7 -5.8(11) . . . . ?
C34 C33 C32 C31 177.3(6) . . . . ?
C104 C103 C102 C101 179.2(9) . . . . ?
C104 C103 C98 C99 179.9(10) . . . . ?
C104 C105 C106 O20 2.6(12) . . . . ?
C104 C105 C106 C107 -178.1(7) . . . . ?
C40 C35 C34 O8 -14.8(9) . . . . ?
C40 C35 C34 C33 167.2(6) . . . . ?
C40 C35 C36 C37 1.3(11) . . . . ?
C40 C39 C38 C37 0.1(11) . . . . ?
C28 C27 C26 C31 -3.1(11) . . . . ?
C11 C16 C15 C14 0.4(11) . . . . ?
C88 C89 C90 C91 -174.1(6) . . . . ?
C88 C83 C84 C85 0.9(11) . . . . ?
C26 C27 C28 C29 2.6(11) . . . . ?
C26 C31 C30 C29 2.0(10) . . . . ?
C26 C31 C32 O7 -39.0(8) . . . . ?
C26 C31 C32 C33 138.2(7) . . . . ?
C31 C30 C29 C28 -2.4(10) . . . . ?
C30 C31 C32 O7 138.9(6) . . . . ?
C30 C31 C32 C33 -43.9(9) . . . . ?
C51 C50 C49 O10 144.7(6) . . . . ?
C51 C50 C49 C48 -35.6(10) . . . . ?
C51 C50 C55 C54 -1.1(11) . . . . ?
C51 C52 C53 C54 -2.6(13) . . . . ?
C82 C77 C78 C79 -2.4(13) . . . . ?
C82 C81 C80 C79 1.3(17) . . . . ?
C107 C112 C111 C110 1(2) . . . . ?
C107 C108 C109 C110 4.8(16) . . . . ?
C36 C35 C34 O8 161.5(6) . . . . ?
C36 C35 C34 C33 -16.5(10) . . . . ?
C36 C35 C40 C39 -0.5(11) . . . . ?
C36 C37 C38 C39 0.8(12) . . . . ?
C102 C103 C104 O19 154.0(7) . . . . ?
C102 C103 C104 C105 -26.0(11) . . . . ?
C102 C103 C98 C99 0.8(16) . . . . ?
C102 C101 C100 C99 -1(2) . . . . ?
C73 C74 C75 C76 -173.6(6) . . . . ?
C73 C68 C69 C70 1.8(14) . . . . ?
C73 C72 C71 C70 2.3(14) . . . . ?
C19 C20 C25 C24 176.0(11) . . . . ?
C72 C71 C70 C69 -0.8(16) . . . . ?
C13 C14 C15 C16 1.7(11) . . . . ?
C106 C105 C104 O19 -9.1(11) . . . . ?
C106 C105 C104 C103 170.9(7) . . . . ?
C106 C107 C112 C111 175.1(12) . . . . ?
C106 C107 C108 C109 -177.7(8) . . . . ?
C77 C76 C75 C74 -178.1(6) . . . . ?
C77 C82 C81 C80 -1.4(14) . . . . ?
C77 C78 C79 C80 2.4(17) . . . . ?
C32 C31 C30 C29 -175.9(6) . . . . ?
C21 C20 C25 C24 -0.3(18) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C43 C44 C45 C46 1.3(12) . . . . ?
C69 C68 C73 C74 -177.6(7) . . . . ?
C69 C68 C73 C72 -0.4(11) . . . . ?
C84 C85 C86 C87 -0.5(11) . . . . ?
C84 C83 C88 C89 178.7(6) . . . . ?
C84 C83 C88 C87 -1.9(10) . . . . ?
C97 C92 C91 O18 20.4(9) . . . . ?
C97 C92 C91 C90 -160.8(7) . . . . ?
C97 C92 C93 C94 1.9(11) . . . . ?
C20 C19 C18 C17 178.2(8) . . . . ?
C20 C21 C22 C23 9.1(19) . . . . ?
C20 C25 C24 C23 7(2) . . . . ?
C55 C50 C49 O10 -35.6(9) . . . . ?
C55 C50 C49 C48 144.0(7) . . . . ?
C55 C50 C51 C52 2.8(11) . . . . ?
C55 C54 C53 C52 4.3(13) . . . . ?
C112 C107 C106 O20 -21.4(13) . . . . ?
C112 C107 C106 C105 159.3(10) . . . . ?
C112 C107 C108 C109 -5.0(14) . . . . ?
C18 C17 C16 C15 35.1(10) . . . . ?
C18 C17 C16 C11 -144.7(7) . . . . ?
C18 C19 C20 C21 3.6(14) . . . . ?
C18 C19 C20 C25 -172.4(9) . . . . ?
C93 C92 C91 O18 -157.0(6) . . . . ?
C93 C92 C91 C90 21.8(10) . . . . ?
C93 C92 C97 C96 -2.4(11) . . . . ?
C94 C95 C96 C97 -1.2(14) . . . . ?
C108 C107 C106 O20 151.0(7) . . . . ?
C108 C107 C106 C105 -28.2(11) . . . . ?
C108 C107 C112 C111 2.3(19) . . . . ?
C108 C109 C110 C111 -2(2) . . . . ?
C53 C54 C55 C50 -2.4(13) . . . . ?
C98 C103 C104 O19 -25.1(11) . . . . ?
C98 C103 C104 C105 154.9(8) . . . . ?
C98 C103 C102 C101 -1.8(14) . . . . ?
C96 C95 C94 C93 0.8(13) . . . . ?
C78 C79 C80 C81 -1.8(18) . . . . ?
C109 C110 C111 C112 -1(2) . . . . ?
C101 C100 C99 C98 0(2) . . . . ?
C81 C82 C77 C76 180.0(7) . . . . ?
C81 C82 C77 C78 1.9(12) . . . . ?
C22 C21 C20 C19 175.7(10) . . . . ?
C22 C21 C20 C25 -8.4(17) . . . . ?
C22 C23 C24 C25 -7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
