# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1993423'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-10-04
_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         'C71 H85 N12 O30 Sm5, 3[CH4O]'
_chemical_formula_sum            'C74 H97 N12 O33 Sm5'
_chemical_formula_weight         2434.45
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.5006(8)
_cell_length_b                   15.8759(9)
_cell_length_c                   20.6680(10)
_cell_angle_alpha                86.265(2)
_cell_angle_beta                 74.635(2)
_cell_angle_gamma                89.297(3)
_cell_volume                     4578.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.660
_shelx_estimated_absorpt_T_min   0.498
_exptl_absorpt_coefficient_mu    3.236
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0844 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.8209.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2290
_exptl_crystal_size_max          0.25
_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  0.0489
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            99292
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.480
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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                13304
_reflns_number_total             18859
_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       'Bruker APEX2'
_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 2008)'
_refine_diff_density_max         1.812
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         18859
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.008
_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)+(0.0513P)²+11.7006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1170
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C28(H28A,H28B), C10(H10A,H10B), C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C59(H59), C54(H54), C13(H13), C12(H12A), C33(H33), C4(H4A),
 C22(H22), C49(H49), C15(H15), C30(H30), C21(H21), C39(H39), C24(H24), C31(H31),
  C44(H44), C69(H69), C64(H64)
3.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C47(H47A,H47B,H47C), C18(H18A,H18B,H18C), C56(H56A,H56B,
 H56C), C61(H61A,H61B,H61C), C36(H36A,H36B,H36C), C9(H9A,H9B,H9C), C57(H57A,
 H57B,H57C), C41(H41A,H41B,H41C), C46(H46A,H46B,H46C), C27(H27A,H27B,H27C),
 C51(H51A,H51B,H51C), C37(H37A,H37B,H37C), C71(H71A,H71B,H71C), C67(H67A,H67B,
 H67C), C62(H62A,H62B,H62C), C42(H42A,H42B,H42C), C66(H66A,H66B,H66C)
3.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O16(H16), O8(H8), O12(H12)
;
_atom_sites_solution_hydrogens   geom
_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
Sm4 Sm 0.31555(2) 0.42431(2) 0.21597(2) 0.05007(9) Uani 1 1 d . . . . .
Sm3 Sm 0.32188(2) 0.67222(2) 0.19629(2) 0.04988(9) Uani 1 1 d . . . . .
Sm2 Sm 0.46685(2) 0.75527(2) 0.31666(2) 0.05045(9) Uani 1 1 d . . . . .
Sm1 Sm 0.67869(3) 0.89500(2) 0.27818(2) 0.05594(9) Uani 1 1 d . . . . .
Sm5 Sm 0.11319(3) 0.27508(2) 0.25246(2) 0.05646(9) Uani 1 1 d . . . . .
O29 O 0.1535(4) 0.2334(3) 0.1401(2) 0.0676(12) Uani 1 1 d . . . . .
O25 O 0.2992(3) 0.8122(3) 0.1572(2) 0.0573(11) Uani 1 1 d . . . . .
O5 O 0.2731(3) 0.5500(3) 0.26684(19) 0.0488(9) Uani 1 1 d . . . . .
O3 O 0.3699(3) 0.5433(3) 0.1400(2) 0.0521(10) Uani 1 1 d . . . . .
O11 O 0.3149(3) 0.7537(3) 0.2920(2) 0.0521(10) Uani 1 1 d . . . . .
O24 O 0.2982(3) 0.2708(3) 0.2037(2) 0.0564(10) Uani 1 1 d . . . . .
O1 O 0.5490(3) 0.8625(3) 0.2407(2) 0.0572(11) Uani 1 1 d . . . . .
O26 O 0.2298(3) 0.6671(3) 0.1175(2) 0.0575(11) Uani 1 1 d . . . . .
O15 O 0.2128(3) 0.3442(3) 0.3134(2) 0.0538(10) Uani 1 1 d . . . . .
O13 O 0.4669(3) 0.6750(3) 0.2265(2) 0.0522(10) Uani 1 1 d . . . . .
O23 O 0.4682(3) 0.3724(3) 0.1652(2) 0.0586(11) Uani 1 1 d . . . . .
O21 O 0.5399(3) 0.8472(3) 0.3833(2) 0.0566(10) Uani 1 1 d . . . . .
O2 O 0.5005(3) 0.8200(3) 0.1187(2) 0.0575(11) Uani 1 1 d . . . . .
O17 O 0.7211(4) 0.9967(3) 0.1874(3) 0.0797(16) Uani 1 1 d . . . . .
O7 O 0.6424(3) 0.7433(3) 0.2999(2) 0.0532(10) Uani 1 1 d . . . . .
O27 O -0.0033(4) 0.3380(3) 0.3381(3) 0.0764(14) Uani 1 1 d . . . . .
O20 O 0.5775(4) 1.0117(3) 0.3157(2) 0.0665(12) Uani 1 1 d . . . . .
O10 O 0.0968(3) 0.5835(3) 0.2213(2) 0.0577(11) Uani 1 1 d . . . . .
O18 O 0.8148(4) 0.8459(3) 0.1995(2) 0.0723(14) Uani 1 1 d . . . . .
O22 O 0.3754(3) 0.7412(3) 0.4288(2) 0.0632(12) Uani 1 1 d . . . . .
O28 O -0.0273(4) 0.2833(4) 0.2178(3) 0.098(2) Uani 1 1 d . . . . .
O6 O 0.3546(3) 0.5718(3) 0.3729(2) 0.0526(10) Uani 1 1 d . . . . .
O14 O 0.5036(3) 0.5043(3) 0.2508(2) 0.0597(11) Uani 1 1 d . . . . .
O30 O 0.0757(4) 0.1268(3) 0.2578(3) 0.0744(14) Uani 1 1 d . . . . .
C3 C 0.5786(6) 0.9357(5) 0.0685(4) 0.075(2) Uani 1 1 d . . . . .
H3 H 0.608036 0.989866 0.061157 0.090 Uiso 1 1 calc R . . . .
O4 O 0.2945(4) 0.3428(3) 0.0589(2) 0.0703(13) Uani 1 1 d . . . . .
H4 H 0.257411 0.312365 0.089346 0.105 Uiso 1 1 calc GR . . . .
C52 C 0.6133(5) 0.3037(5) 0.1203(4) 0.0668(18) Uani 1 1 d . . . . .
H52A H 0.627314 0.317323 0.071679 0.100 Uiso 1 1 calc GR . . . .
H52B H 0.639794 0.248262 0.128648 0.100 Uiso 1 1 calc GR . . . .
H52C H 0.642285 0.346626 0.140852 0.100 Uiso 1 1 calc GR . . . .
N7 N 0.1491(4) 0.7304(3) 0.2704(3) 0.0558(13) Uani 1 1 d . . . . .
N5 N 0.6258(4) 0.6405(3) 0.3878(3) 0.0584(13) Uani 1 1 d . . . . .
C35 C 0.1991(5) 0.2202(4) 0.3869(4) 0.0632(17) Uani 1 1 d . . . . .
C34 C 0.2532(5) 0.2960(4) 0.3509(3) 0.0586(16) Uani 1 1 d . . . . .
O16 O 0.0867(5) 0.1223(3) 0.3858(3) 0.0918(17) Uani 1 1 d . . . . .
H16 H 0.042985 0.132774 0.420005 0.138 Uiso 1 1 calc GR . . . .
C7 C 0.3874(5) 0.5465(4) 0.0740(3) 0.0540(15) Uani 1 1 d . . . . .
N1 N 0.4406(4) 0.6798(3) 0.0683(3) 0.0564(13) Uani 1 1 d . . . . .
O8 O 0.8548(4) 0.8433(3) 0.3639(3) 0.0806(15) Uani 1 1 d . . . . .
H8 H 0.861029 0.894883 0.351501 0.121 Uiso 1 1 calc GR . . . .
N2 N 0.4237(4) 0.6104(4) 0.0331(2) 0.0565(13) Uani 1 1 d . . . . .
N10 N 0.3880(4) 0.3688(3) 0.3163(3) 0.0615(14) Uani 1 1 d . . . . .
N6 N 0.7766(4) 0.8104(3) 0.3460(3) 0.0586(13) Uani 1 1 d . . . . .
N4 N 0.5338(4) 0.6275(3) 0.3787(3) 0.0552(12) Uani 1 1 d . . . . .
O9 O 0.1594(3) 0.4088(3) 0.2056(2) 0.0554(10) Uani 1 1 d . . . . .
N12 N 0.1363(4) 0.1961(4) 0.3586(3) 0.0661(15) Uani 1 1 d . . . . .
N11 N 0.3373(4) 0.3038(3) 0.3597(3) 0.0618(14) Uani 1 1 d . . . . .
N3 N 0.3253(4) 0.4113(3) 0.0872(3) 0.0551(13) Uani 1 1 d . . . . .
C14 C 0.3959(5) 0.5381(4) 0.4208(3) 0.0592(16) Uani 1 1 d . . . . .
N8 N 0.1605(4) 0.8023(3) 0.3035(3) 0.0611(14) Uani 1 1 d . . . . .
C2 C 0.5345(5) 0.8962(4) 0.1283(3) 0.0601(17) Uani 1 1 d . . . . .
C6 C 0.4944(5) 0.7354(4) 0.0286(3) 0.0602(16) Uani 1 1 d . . . . .
H6 H 0.515511 0.725917 -0.017918 0.072 Uiso 1 1 calc R . . . .
C59 C 0.2250(5) 0.8048(5) 0.0704(3) 0.0657(18) Uani 1 1 d . . . . .
H59 H 0.205412 0.837890 0.036498 0.079 Uiso 1 1 calc R . . . .
O12 O 0.3810(4) 0.9666(3) 0.3617(3) 0.0832(16) Uani 1 1 d . . . . .
H12 H 0.439606 0.966950 0.359704 0.125 Uiso 1 1 calc GR . . . .
N9 N 0.3572(4) 0.8907(3) 0.3390(3) 0.0621(14) Uani 1 1 d . . . . .
C47 C 0.5903(5) 0.9158(5) 0.4671(3) 0.0677(18) Uani 1 1 d . . . . .
H47A H 0.656299 0.895420 0.453554 0.102 Uiso 1 1 calc GR . . . .
H47B H 0.570197 0.918649 0.516092 0.102 Uiso 1 1 calc GR . . . .
H47C H 0.586617 0.972065 0.445555 0.102 Uiso 1 1 calc GR . . . .
C18 C 0.8099(5) 0.6771(5) 0.4038(4) 0.0667(18) Uani 1 1 d . . . . .
H18A H 0.878746 0.681103 0.382546 0.100 Uiso 1 1 calc GR . . . .
H18B H 0.788649 0.618493 0.405177 0.100 Uiso 1 1 calc GR . . . .
H18C H 0.796475 0.695485 0.449749 0.100 Uiso 1 1 calc GR . . . .
C17 C 0.7579(5) 0.7320(4) 0.3645(3) 0.0552(15) Uani 1 1 d . . . . .
C1 C 0.5138(5) 0.9215(4) 0.1973(3) 0.0569(16) Uani 1 1 d . U . . .
H1A H 0.543068 0.977507 0.197277 0.068 Uiso 1 1 calc R . . . .
H1B H 0.443741 0.927065 0.215336 0.068 Uiso 1 1 calc R . . . .
C53 C 0.5073(5) 0.3023(4) 0.1502(3) 0.0571(15) Uani 1 1 d . . . . .
C5 C 0.5240(5) 0.8111(4) 0.0514(3) 0.0589(16) Uani 1 1 d . . . . .
C54 C 0.4577(5) 0.2250(4) 0.1599(3) 0.0571(15) Uani 1 1 d . . . . .
H54 H 0.494707 0.176174 0.146666 0.068 Uiso 1 1 calc R . . . .
C28 C 0.5509(5) 0.6372(4) 0.1888(3) 0.0600(16) Uani 1 1 d . . . . .
H28A H 0.604546 0.678088 0.179229 0.072 Uiso 1 1 calc R . . . .
H28B H 0.541580 0.621733 0.145297 0.072 Uiso 1 1 calc R . . . .
C56 C 0.3224(6) 0.1238(4) 0.1979(4) 0.075(2) Uani 1 1 d . . . . .
H56A H 0.294422 0.110728 0.246084 0.113 Uiso 1 1 calc GR . . . .
H56B H 0.374688 0.084534 0.181167 0.113 Uiso 1 1 calc GR . . . .
H56C H 0.273284 0.118234 0.173763 0.113 Uiso 1 1 calc GR . . . .
C26 C 0.2698(6) 0.8867(4) 0.3394(4) 0.0677(19) Uani 1 1 d . . . . .
C11 C 0.2679(4) 0.5316(4) 0.3837(3) 0.0506(14) Uani 1 1 d . . . . .
C48 C 0.5253(5) 0.8558(4) 0.4458(3) 0.0599(16) Uani 1 1 d . . . . .
C45 C 0.5976(7) 1.0897(5) 0.3182(4) 0.075(2) Uani 1 1 d . . . . .
C38 C 0.7925(7) 1.0120(5) 0.1386(4) 0.075(2) Uani 1 1 d . . . . .
C13 C 0.3360(5) 0.4805(5) 0.4622(3) 0.0632(17) Uani 1 1 d . . . . .
H13 H 0.347191 0.448723 0.499959 0.076 Uiso 1 1 calc R . . . .
C16 C 0.6704(5) 0.7019(4) 0.3478(3) 0.0525(14) Uani 1 1 d . . . . .
C10 C 0.2139(5) 0.5535(4) 0.3334(3) 0.0507(14) Uani 1 1 d . . . . .
H10A H 0.159594 0.513764 0.340221 0.061 Uiso 1 1 calc R . . . .
H10B H 0.187586 0.611116 0.339861 0.061 Uiso 1 1 calc R . . . .
C58 C 0.2702(5) 0.8461(4) 0.1110(3) 0.0603(16) Uani 1 1 d . . . . .
C12 C 0.2534(5) 0.4774(4) 0.4380(3) 0.0559(15) Uani 1 1 d . . . . .
H12A H 0.198243 0.443261 0.456679 0.067 Uiso 1 1 calc R . . . .
C25 C 0.2461(5) 0.8085(4) 0.3104(3) 0.0548(15) Uani 1 1 d . . . . .
C33 C 0.4719(6) 0.3790(4) 0.3247(4) 0.072(2) Uani 1 1 d . . . . .
H33 H 0.491657 0.341817 0.356297 0.086 Uiso 1 1 calc R . . . .
C20 C 0.0524(5) 0.5253(4) 0.1941(3) 0.0562(15) Uani 1 1 d . . . . .
C61 C 0.1544(6) 0.6814(5) 0.0301(4) 0.075(2) Uani 1 1 d . . . . .
H61A H 0.195693 0.640419 0.002763 0.112 Uiso 1 1 calc GR . . . .
H61B H 0.137826 0.726591 0.000651 0.112 Uiso 1 1 calc GR . . . .
H61C H 0.095831 0.653060 0.057173 0.112 Uiso 1 1 calc GR . . . .
C60 C 0.2065(5) 0.7185(4) 0.0761(3) 0.0569(15) Uani 1 1 d . . . . .
C4 C 0.5723(6) 0.8797(5) 0.0181(4) 0.075(2) Uani 1 1 d . . . . .
H4A H 0.597066 0.888984 -0.029139 0.091 Uiso 1 1 calc R . . . .
C22 C -0.0520(5) 0.6286(5) 0.2274(4) 0.0659(18) Uani 1 1 d . . . . .
H22 H -0.108848 0.661126 0.236637 0.079 Uiso 1 1 calc R . . . .
C49 C 0.4537(6) 0.8131(5) 0.4956(4) 0.077(2) Uani 1 1 d . . . . .
H49 H 0.450755 0.823071 0.540954 0.092 Uiso 1 1 calc R . . . .
C36 C 0.2231(7) 0.1735(5) 0.4460(4) 0.081(2) Uani 1 1 d . . . . .
H36A H 0.242478 0.115800 0.434608 0.121 Uiso 1 1 calc GR . . . .
H36B H 0.166724 0.171711 0.484747 0.121 Uiso 1 1 calc GR . . . .
H36C H 0.275553 0.202547 0.457119 0.121 Uiso 1 1 calc GR . . . .
C19 C 0.1137(5) 0.4558(4) 0.1616(3) 0.0578(16) Uani 1 1 d . . . . .
H19A H 0.073949 0.416933 0.144712 0.069 Uiso 1 1 calc R . . . .
H19B H 0.163415 0.480116 0.122442 0.069 Uiso 1 1 calc R . . . .
C15 C 0.4898(5) 0.5645(4) 0.4185(3) 0.0610(17) Uani 1 1 d . . . . .
H15 H 0.522376 0.535025 0.447185 0.073 Uiso 1 1 calc R . . . .
C29 C 0.5750(5) 0.5612(4) 0.2254(4) 0.0612(17) Uani 1 1 d . . . . .
C30 C 0.6539(5) 0.5354(5) 0.2458(4) 0.073(2) Uani 1 1 d . . . . .
H30 H 0.714312 0.563023 0.235008 0.088 Uiso 1 1 calc R . . . .
C21 C -0.0377(5) 0.5507(5) 0.1968(4) 0.0667(18) Uani 1 1 d . . . . .
H21 H -0.083352 0.521434 0.181004 0.080 Uiso 1 1 calc R . . . .
C8 C 0.3583(5) 0.4720(4) 0.0444(3) 0.0568(16) Uani 1 1 d . . . . .
C55 C 0.3607(5) 0.2128(4) 0.1867(3) 0.0557(15) Uani 1 1 d . . . . .
C50 C 0.3859(6) 0.7571(5) 0.4853(4) 0.072(2) Uani 1 1 d . . . . .
C23 C 0.0322(5) 0.6479(4) 0.2410(3) 0.0570(15) Uani 1 1 d . . . . .
C39 C 0.8680(6) 0.9568(5) 0.1170(4) 0.0704(19) Uani 1 1 d . . . . .
H39 H 0.918361 0.974720 0.079060 0.084 Uiso 1 1 calc R . . . .
C24 C 0.0618(5) 0.7187(4) 0.2693(3) 0.0576(15) Uani 1 1 d . . . . .
H24 H 0.015204 0.759095 0.288176 0.069 Uiso 1 1 calc R . . . .
C31 C 0.6280(6) 0.4600(5) 0.2856(4) 0.079(2) Uani 1 1 d . . . . .
H31 H 0.668070 0.426745 0.306705 0.094 Uiso 1 1 calc R . . . .
C9 C 0.3647(5) 0.4749(4) -0.0295(3) 0.0629(17) Uani 1 1 d . . . . .
H9A H 0.303287 0.493031 -0.036887 0.094 Uiso 1 1 calc GR . . . .
H9B H 0.380280 0.418660 -0.046104 0.094 Uiso 1 1 calc GR . . . .
H9C H 0.414883 0.514988 -0.053669 0.094 Uiso 1 1 calc GR . . . .
C32 C 0.5367(6) 0.4434(5) 0.2885(4) 0.0687(19) Uani 1 1 d . . . . .
C63 C -0.0776(7) 0.3808(6) 0.3374(5) 0.086(2) Uani 1 1 d . . . . .
C40 C 0.8743(6) 0.8775(5) 0.1472(4) 0.0702(19) Uani 1 1 d . . . . .
C44 C 0.6848(7) 1.1180(5) 0.3248(5) 0.097(3) Uani 1 1 d . . . . .
H44 H 0.693113 1.177363 0.324102 0.117 Uiso 1 1 calc R . . . .
O19 O 0.7671(4) 0.9887(3) 0.3257(3) 0.0848(16) Uani 1 1 d . . . . .
C43 C 0.7603(7) 1.0682(6) 0.3323(6) 0.113(4) Uani 1 1 d . . . . .
C57 C 0.2858(6) 0.9408(5) 0.0983(4) 0.079(2) Uani 1 1 d . . . . .
H57A H 0.257725 0.968639 0.139918 0.119 Uiso 1 1 calc GR . . . .
H57B H 0.255315 0.961961 0.063456 0.119 Uiso 1 1 calc GR . . . .
H57C H 0.354587 0.953063 0.083311 0.119 Uiso 1 1 calc GR . . . .
C41 C 0.9569(6) 0.8212(7) 0.1172(4) 0.096(3) Uani 1 1 d . . . . .
H41A H 0.995975 0.810944 0.148983 0.145 Uiso 1 1 calc GR . . . .
H41B H 0.996022 0.848608 0.075242 0.145 Uiso 1 1 calc GR . . . .
H41C H 0.932299 0.767299 0.107909 0.145 Uiso 1 1 calc GR . . . .
C70 C 0.0636(7) 0.0746(6) 0.2155(5) 0.092(3) Uani 1 1 d . . . . .
C46 C 0.5179(8) 1.1504(5) 0.3175(5) 0.103(3) Uani 1 1 d . . . . .
H46A H 0.483376 1.133404 0.285504 0.154 Uiso 1 1 calc GR . . . .
H46B H 0.544308 1.207267 0.303872 0.154 Uiso 1 1 calc GR . . . .
H46C H 0.473807 1.150106 0.362531 0.154 Uiso 1 1 calc GR . . . .
C27 C 0.1963(6) 0.9518(6) 0.3637(6) 0.101(3) Uani 1 1 d . . . . .
H27A H 0.197628 0.965795 0.408929 0.152 Uiso 1 1 calc GR . . . .
H27B H 0.132964 0.929811 0.365015 0.152 Uiso 1 1 calc GR . . . .
H27C H 0.210030 1.002618 0.333151 0.152 Uiso 1 1 calc GR . . . .
C51 C 0.3176(7) 0.7111(7) 0.5452(4) 0.102(3) Uani 1 1 d . . . . .
H51A H 0.251611 0.724535 0.544864 0.152 Uiso 1 1 calc GR . . . .
H51B H 0.329537 0.728786 0.586798 0.152 Uiso 1 1 calc GR . . . .
H51C H 0.327566 0.650062 0.542593 0.152 Uiso 1 1 calc GR . . . .
C37 C 0.7934(9) 1.0977(6) 0.1013(5) 0.109(4) Uani 1 1 d . . . . .
H37A H 0.731416 1.107325 0.091459 0.164 Uiso 1 1 calc GR . . . .
H37B H 0.844106 1.099231 0.059083 0.164 Uiso 1 1 calc GR . . . .
H37C H 0.805087 1.141844 0.129188 0.164 Uiso 1 1 calc GR . . . .
C69 C 0.0843(8) 0.0967(7) 0.1452(6) 0.106(3) Uani 1 1 d . . . . .
H69 H 0.068604 0.056251 0.117868 0.127 Uiso 1 1 calc R . . . .
C71 C 0.0310(7) -0.0127(6) 0.2409(6) 0.104(3) Uani 1 1 d . . . . .
H71A H 0.083690 -0.044329 0.252105 0.155 Uiso 1 1 calc GR . . . .
H71B H 0.010439 -0.040628 0.206121 0.155 Uiso 1 1 calc GR . . . .
H71C H -0.022760 -0.010572 0.281180 0.155 Uiso 1 1 calc GR . . . .
C68 C 0.1276(8) 0.1764(8) 0.1110(6) 0.111(4) Uani 1 1 d . . . . .
C67 C 0.1523(8) 0.1822(7) 0.0351(5) 0.114(4) Uani 1 1 d . . . . .
H67A H 0.108479 0.221367 0.019843 0.171 Uiso 1 1 calc GR . . . .
H67B H 0.146361 0.126238 0.019120 0.171 Uiso 1 1 calc GR . . . .
H67C H 0.218159 0.202755 0.016972 0.171 Uiso 1 1 calc GR . . . .
C64 C -0.1334(8) 0.3684(8) 0.2946(8) 0.134(5) Uani 1 1 d . . . . .
H64 H -0.193969 0.395199 0.303203 0.160 Uiso 1 1 calc R . . . .
C62 C -0.1066(8) 0.4476(7) 0.3846(6) 0.124(4) Uani 1 1 d . . . . .
H62A H -0.114808 0.423624 0.430677 0.186 Uiso 1 1 calc GR . . . .
H62B H -0.167215 0.472089 0.380160 0.186 Uiso 1 1 calc GR . . . .
H62C H -0.057258 0.491739 0.374442 0.186 Uiso 1 1 calc GR . . . .
C65 C -0.1052(9) 0.3153(8) 0.2353(8) 0.129(4) Uani 1 1 d . . . . .
C42 C 0.8422(10) 1.1051(9) 0.3578(9) 0.180(6) Uani 1 1 d . U . . .
H42A H 0.891005 1.130690 0.319518 0.270 Uiso 1 1 calc GR . . . .
H42B H 0.870961 1.059713 0.380270 0.270 Uiso 1 1 calc GR . . . .
H42C H 0.816211 1.148052 0.389572 0.270 Uiso 1 1 calc GR . . . .
C66 C -0.1669(9) 0.3109(9) 0.1839(9) 0.180(7) Uani 1 1 d . . . . .
H66A H -0.125928 0.296091 0.140290 0.270 Uiso 1 1 calc GR . . . .
H66B H -0.196471 0.365870 0.178734 0.270 Uiso 1 1 calc GR . . . .
H66C H -0.216967 0.267844 0.200428 0.270 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
Sm4 Sm3 3.9299(5) . ?
Sm4 Sm5 3.6821(5) . ?
Sm4 O5 2.316(4) . ?
Sm4 O3 2.377(4) . ?
Sm4 O24 2.488(4) . ?
Sm4 O15 2.453(4) . ?
Sm4 O23 2.349(4) . ?
Sm4 N10 2.660(5) . ?
Sm4 O9 2.349(4) . ?
Sm4 N3 2.649(5) . ?
Sm3 Sm2 3.9515(5) . ?
Sm3 O25 2.363(4) . ?
Sm3 O5 2.348(4) . ?
Sm3 O3 2.422(4) . ?
Sm3 O11 2.413(4) . ?
Sm3 O26 2.370(4) . ?
Sm3 O13 2.348(4) . ?
Sm3 N7 2.751(5) . ?
Sm3 N1 2.743(5) . ?
Sm2 Sm1 3.6921(5) . ?
Sm2 O11 2.390(4) . ?
Sm2 O1 2.344(4) . ?
Sm2 O13 2.325(4) . ?
Sm2 O21 2.494(4) . ?
Sm2 O7 2.482(4) . ?
Sm2 O22 2.343(4) . ?
Sm2 N4 2.641(5) . ?
Sm2 N9 2.649(6) . ?
Sm1 O1 2.292(5) . ?
Sm1 O21 2.618(4) . ?
Sm1 O17 2.351(5) . ?
Sm1 O7 2.458(4) . ?
Sm1 O20 2.389(5) . ?
Sm1 O18 2.361(5) . ?
Sm1 N6 2.559(6) . ?
Sm1 O19 2.393(5) . ?
Sm5 O29 2.376(5) . ?
Sm5 O24 2.606(5) . ?
Sm5 O15 2.461(4) . ?
Sm5 O27 2.365(5) . ?
Sm5 O28 2.332(5) . ?
Sm5 O30 2.411(5) . ?
Sm5 O9 2.305(4) . ?
Sm5 N12 2.552(6) . ?
O29 C68 1.234(10) . ?
O25 C58 1.234(8) . ?
O5 C10 1.420(7) . ?
O3 C7 1.318(7) . ?
O11 C25 1.311(7) . ?
O24 C55 1.282(7) . ?
O1 C1 1.436(7) . ?
O26 C60 1.251(7) . ?
O15 C34 1.296(8) . ?
O13 C28 1.412(7) . ?
O23 C53 1.262(7) . ?
O21 C48 1.269(7) . ?
O2 C2 1.357(8) . ?
O2 C5 1.357(7) . ?
O17 C38 1.252(9) . ?
O7 C16 1.304(7) . ?
O27 C63 1.269(10) . ?
O20 C45 1.283(9) . ?
O10 C20 1.363(7) . ?
O10 C23 1.384(8) . ?
O18 C40 1.270(9) . ?
O22 C50 1.260(8) . ?
O28 C65 1.208(12) . ?
O6 C14 1.366(7) . ?
O6 C11 1.375(7) . ?
O14 C29 1.355(8) . ?
O14 C32 1.364(8) . ?
O30 C70 1.289(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.350(9) . ?
C3 C4 1.434(10) . ?
O4 H4 0.8400 . ?
O4 N3 1.399(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.498(9) . ?
N7 N8 1.402(7) . ?
N7 C24 1.288(8) . ?
N5 N4 1.414(7) . ?
N5 C16 1.295(8) . ?
C35 C34 1.488(10) . ?
C35 N12 1.279(9) . ?
C35 C36 1.505(10) . ?
C34 N11 1.289(9) . ?
O16 H16 0.8400 . ?
O16 N12 1.389(8) . ?
C7 N2 1.299(8) . ?
C7 C8 1.483(9) . ?
N1 N2 1.417(7) . ?
N1 C6 1.283(8) . ?
O8 H8 0.8400 . ?
O8 N6 1.399(7) . ?
N10 N11 1.399(8) . ?
N10 C33 1.287(9) . ?
N6 C17 1.288(8) . ?
N4 C15 1.309(8) . ?
O9 C19 1.428(7) . ?
N3 C8 1.271(8) . ?
C14 C13 1.358(9) . ?
C14 C15 1.416(9) . ?
N8 C25 1.293(8) . ?
C2 C1 1.459(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.431(9) . ?
C59 H59 0.9500 . ?
C59 C58 1.390(10) . ?
C59 C60 1.391(10) . ?
O12 H12 0.8400 . ?
O12 N9 1.400(7) . ?
N9 C26 1.268(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C48 1.512(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.485(9) . ?
C17 C16 1.492(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C53 C54 1.406(9) . ?
C5 C4 1.346(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.379(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.470(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C55 1.506(9) . ?
C26 C25 1.495(9) . ?
C26 C27 1.487(10) . ?
C11 C10 1.481(8) . ?
C11 C12 1.340(8) . ?
C48 C49 1.399(10) . ?
C45 C44 1.391(13) . ?
C45 C46 1.498(12) . ?
C38 C39 1.391(11) . ?
C38 C37 1.519(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.418(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C58 C57 1.519(10) . ?
C12 H12A 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.429(11) . ?
C20 C19 1.488(9) . ?
C20 C21 1.351(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C60 1.512(9) . ?
C4 H4A 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.414(10) . ?
C22 C23 1.365(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.399(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C15 H15 0.9500 . ?
C29 C30 1.369(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.404(11) . ?
C21 H21 0.9500 . ?
C8 C9 1.502(9) . ?
C50 C51 1.516(10) . ?
C23 C24 1.421(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(10) . ?
C24 H24 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.337(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C63 C64 1.372(15) . ?
C63 C62 1.470(13) . ?
C40 C41 1.506(11) . ?
C44 H44 0.9500 . ?
C44 C43 1.380(14) . ?
O19 C43 1.278(10) . ?
C43 C42 1.555(15) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C70 C69 1.426(14) . ?
C70 C71 1.486(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C68 1.470(15) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C68 C67 1.510(14) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C65 1.496(17) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C65 C66 1.566(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sm5 Sm4 Sm3 130.795(12) . . ?
O5 Sm4 Sm3 32.82(10) . . ?
O5 Sm4 Sm5 111.95(10) . . ?
O5 Sm4 O3 68.24(14) . . ?
O5 Sm4 O24 154.19(15) . . ?
O5 Sm4 O15 91.03(14) . . ?
O5 Sm4 O23 129.41(15) . . ?
O5 Sm4 N10 90.24(15) . . ?
O5 Sm4 O9 90.22(14) . . ?
O5 Sm4 N3 121.20(15) . . ?
O3 Sm4 Sm3 35.41(10) . . ?
O3 Sm4 Sm5 136.52(10) . . ?
O3 Sm4 O24 134.77(14) . . ?
O3 Sm4 O15 157.03(14) . . ?
O3 Sm4 N10 126.21(17) . . ?
O3 Sm4 N3 61.76(15) . . ?
O24 Sm4 Sm3 166.37(10) . . ?
O24 Sm4 Sm5 45.00(10) . . ?
O24 Sm4 N10 82.99(16) . . ?
O24 Sm4 N3 74.79(15) . . ?
O15 Sm4 Sm3 123.21(10) . . ?
O15 Sm4 Sm5 41.55(10) . . ?
O15 Sm4 O24 63.93(14) . . ?
O15 Sm4 N10 60.77(17) . . ?
O15 Sm4 N3 127.84(16) . . ?
O23 Sm4 Sm3 109.10(11) . . ?
O23 Sm4 Sm5 117.46(11) . . ?
O23 Sm4 O3 82.89(15) . . ?
O23 Sm4 O24 72.51(15) . . ?
O23 Sm4 O15 119.15(15) . . ?
O23 Sm4 N10 74.08(17) . . ?
O23 Sm4 N3 72.94(16) . . ?
N10 Sm4 Sm3 110.57(12) . . ?
N10 Sm4 Sm5 97.01(13) . . ?
O9 Sm4 Sm3 96.29(11) . . ?
O9 Sm4 Sm5 37.30(11) . . ?
O9 Sm4 O3 101.08(15) . . ?
O9 Sm4 O24 75.16(15) . . ?
O9 Sm4 O15 68.00(14) . . ?
O9 Sm4 O23 137.02(15) . . ?
O9 Sm4 N10 128.77(17) . . ?
O9 Sm4 N3 71.80(16) . . ?
N3 Sm4 Sm3 92.56(12) . . ?
N3 Sm4 Sm5 86.67(12) . . ?
N3 Sm4 N10 144.44(17) . . ?
Sm4 Sm3 Sm2 108.431(10) . . ?
O25 Sm3 Sm4 160.97(11) . . ?
O25 Sm3 Sm2 90.56(11) . . ?
O25 Sm3 O3 133.18(14) . . ?
O25 Sm3 O11 76.10(14) . . ?
O25 Sm3 O26 71.98(15) . . ?
O25 Sm3 N7 70.76(15) . . ?
O25 Sm3 N1 77.92(16) . . ?
O5 Sm3 Sm4 32.33(9) . . ?
O5 Sm3 Sm2 91.98(9) . . ?
O5 Sm3 O25 152.73(15) . . ?
O5 Sm3 O3 66.98(13) . . ?
O5 Sm3 O11 91.00(14) . . ?
O5 Sm3 O26 103.03(14) . . ?
O5 Sm3 O13 90.96(14) . . ?
O5 Sm3 N7 81.98(15) . . ?
O5 Sm3 N1 126.64(15) . . ?
O3 Sm3 Sm4 34.65(9) . . ?
O3 Sm3 Sm2 120.01(10) . . ?
O3 Sm3 N7 133.21(15) . . ?
O3 Sm3 N1 60.12(15) . . ?
O11 Sm3 Sm4 120.44(10) . . ?
O11 Sm3 Sm2 34.45(10) . . ?
O11 Sm3 O3 148.22(14) . . ?
O11 Sm3 N7 59.90(15) . . ?
O11 Sm3 N1 132.33(15) . . ?
O26 Sm3 Sm4 89.04(11) . . ?
O26 Sm3 Sm2 162.51(11) . . ?
O26 Sm3 O3 74.88(15) . . ?
O26 Sm3 O11 134.66(14) . . ?
O26 Sm3 N7 79.42(16) . . ?
O26 Sm3 N1 70.32(16) . . ?
O13 Sm3 Sm4 91.02(10) . . ?
O13 Sm3 Sm2 32.08(10) . . ?
O13 Sm3 O25 105.18(15) . . ?
O13 Sm3 O3 90.25(14) . . ?
O13 Sm3 O11 66.51(14) . . ?
O13 Sm3 O26 153.21(15) . . ?
O13 Sm3 N7 125.68(15) . . ?
O13 Sm3 N1 82.97(15) . . ?
N7 Sm3 Sm4 107.98(11) . . ?
N7 Sm3 Sm2 94.08(11) . . ?
N1 Sm3 Sm4 94.58(11) . . ?
N1 Sm3 Sm2 107.81(11) . . ?
N1 Sm3 N7 141.78(16) . . ?
Sm1 Sm2 Sm3 130.029(11) . . ?
O11 Sm2 Sm3 34.83(9) . . ?
O11 Sm2 Sm1 137.46(10) . . ?
O11 Sm2 O21 133.56(14) . . ?
O11 Sm2 O7 159.48(13) . . ?
O11 Sm2 N4 123.69(15) . . ?
O11 Sm2 N9 61.42(16) . . ?
O1 Sm2 Sm3 95.92(10) . . ?
O1 Sm2 Sm1 36.73(11) . . ?
O1 Sm2 O11 102.49(15) . . ?
O1 Sm2 O21 73.88(14) . . ?
O1 Sm2 O7 68.68(15) . . ?
O1 Sm2 N4 129.88(16) . . ?
O1 Sm2 N9 74.33(17) . . ?
O13 Sm2 Sm3 32.44(10) . . ?
O13 Sm2 Sm1 111.25(11) . . ?
O13 Sm2 O11 67.25(14) . . ?
O13 Sm2 O1 89.19(15) . . ?
O13 Sm2 O21 155.03(15) . . ?
O13 Sm2 O7 93.55(14) . . ?
O13 Sm2 O22 130.30(16) . . ?
O13 Sm2 N4 91.48(15) . . ?
O13 Sm2 N9 120.09(16) . . ?
O21 Sm2 Sm3 163.52(10) . . ?
O21 Sm2 Sm1 45.10(10) . . ?
O21 Sm2 N4 85.86(15) . . ?
O21 Sm2 N9 73.50(16) . . ?
O7 Sm2 Sm3 125.52(10) . . ?
O7 Sm2 Sm1 41.39(10) . . ?
O7 Sm2 O21 63.47(14) . . ?
O7 Sm2 N4 61.26(15) . . ?
O7 Sm2 N9 129.01(16) . . ?
O22 Sm2 Sm3 110.44(12) . . ?
O22 Sm2 Sm1 117.14(11) . . ?
O22 Sm2 O11 84.01(15) . . ?
O22 Sm2 O1 137.80(15) . . ?
O22 Sm2 O21 72.06(15) . . ?
O22 Sm2 O7 115.22(15) . . ?
O22 Sm2 N4 71.27(17) . . ?
O22 Sm2 N9 72.70(18) . . ?
N4 Sm2 Sm3 110.50(11) . . ?
N4 Sm2 Sm1 98.60(11) . . ?
N4 Sm2 N9 142.51(17) . . ?
N9 Sm2 Sm3 91.47(12) . . ?
N9 Sm2 Sm1 88.70(13) . . ?
O1 Sm1 Sm2 37.70(10) . . ?
O1 Sm1 O21 72.35(14) . . ?
O1 Sm1 O17 87.73(19) . . ?
O1 Sm1 O7 69.91(15) . . ?
O1 Sm1 O20 79.86(16) . . ?
O1 Sm1 O18 106.61(17) . . ?
O1 Sm1 N6 133.14(16) . . ?
O1 Sm1 O19 152.05(18) . . ?
O21 Sm1 Sm2 42.45(9) . . ?
O17 Sm1 Sm2 125.43(16) . . ?
O17 Sm1 O21 142.91(17) . . ?
O17 Sm1 O7 139.73(16) . . ?
O17 Sm1 O20 76.30(17) . . ?
O17 Sm1 O18 72.00(18) . . ?
O17 Sm1 N6 132.6(2) . . ?
O17 Sm1 O19 81.5(2) . . ?
O7 Sm1 Sm2 41.89(10) . . ?
O7 Sm1 O21 62.00(14) . . ?
O7 Sm1 N6 63.58(16) . . ?
O20 Sm1 Sm2 89.80(13) . . ?
O20 Sm1 O21 69.70(15) . . ?
O20 Sm1 O7 128.53(16) . . ?
O20 Sm1 N6 125.86(17) . . ?
O20 Sm1 O19 72.57(18) . . ?
O18 Sm1 Sm2 115.25(13) . . ?
O18 Sm1 O21 143.06(15) . . ?
O18 Sm1 O7 82.59(16) . . ?
O18 Sm1 O20 147.24(17) . . ?
O18 Sm1 N6 73.46(18) . . ?
O18 Sm1 O19 94.53(19) . . ?
N6 Sm1 Sm2 98.32(12) . . ?
N6 Sm1 O21 81.11(16) . . ?
O19 Sm1 Sm2 143.95(14) . . ?
O19 Sm1 O21 101.50(17) . . ?
O19 Sm1 O7 132.29(18) . . ?
O19 Sm1 N6 69.9(2) . . ?
O29 Sm5 Sm4 92.33(12) . . ?
O29 Sm5 O24 69.43(15) . . ?
O29 Sm5 O15 129.54(16) . . ?
O29 Sm5 O30 73.01(18) . . ?
O29 Sm5 N12 129.44(18) . . ?
O24 Sm5 Sm4 42.46(9) . . ?
O15 Sm5 Sm4 41.38(10) . . ?
O15 Sm5 O24 62.09(13) . . ?
O15 Sm5 N12 62.93(17) . . ?
O27 Sm5 Sm4 103.29(15) . . ?
O27 Sm5 O29 145.92(18) . . ?
O27 Sm5 O24 139.89(17) . . ?
O27 Sm5 O15 78.09(17) . . ?
O27 Sm5 O30 108.04(19) . . ?
O27 Sm5 N12 77.87(18) . . ?
O28 Sm5 Sm4 129.40(19) . . ?
O28 Sm5 O29 73.65(19) . . ?
O28 Sm5 O24 140.95(19) . . ?
O28 Sm5 O15 145.37(18) . . ?
O28 Sm5 O27 73.0(2) . . ?
O28 Sm5 O30 80.5(2) . . ?
O28 Sm5 N12 126.7(2) . . ?
O30 Sm5 Sm4 142.33(13) . . ?
O30 Sm5 O24 100.17(16) . . ?
O30 Sm5 O15 127.35(16) . . ?
O30 Sm5 N12 67.48(18) . . ?
O9 Sm5 Sm4 38.12(10) . . ?
O9 Sm5 O29 85.74(16) . . ?
O9 Sm5 O24 73.60(14) . . ?
O9 Sm5 O15 68.52(14) . . ?
O9 Sm5 O27 88.25(18) . . ?
O9 Sm5 O28 91.6(2) . . ?
O9 Sm5 O30 158.63(17) . . ?
O9 Sm5 N12 131.22(17) . . ?
N12 Sm5 Sm4 100.03(14) . . ?
N12 Sm5 O24 87.62(17) . . ?
C68 O29 Sm5 135.1(6) . . ?
C58 O25 Sm3 136.1(5) . . ?
Sm4 O5 Sm3 114.85(16) . . ?
C10 O5 Sm4 122.9(3) . . ?
C10 O5 Sm3 122.0(3) . . ?
Sm4 O3 Sm3 109.93(15) . . ?
C7 O3 Sm4 126.9(4) . . ?
C7 O3 Sm3 118.1(4) . . ?
Sm2 O11 Sm3 110.72(16) . . ?
C25 O11 Sm3 119.8(4) . . ?
C25 O11 Sm2 126.0(4) . . ?
Sm4 O24 Sm5 92.54(14) . . ?
C55 O24 Sm4 131.5(4) . . ?
C55 O24 Sm5 135.5(4) . . ?
Sm1 O1 Sm2 105.58(16) . . ?
C1 O1 Sm2 129.3(4) . . ?
C1 O1 Sm1 120.8(4) . . ?
C60 O26 Sm3 135.9(4) . . ?
Sm4 O15 Sm5 97.07(14) . . ?
C34 O15 Sm4 118.3(4) . . ?
C34 O15 Sm5 117.3(4) . . ?
Sm2 O13 Sm3 115.47(17) . . ?
C28 O13 Sm3 122.4(4) . . ?
C28 O13 Sm2 121.9(4) . . ?
C53 O23 Sm4 138.4(4) . . ?
Sm2 O21 Sm1 92.45(13) . . ?
C48 O21 Sm2 133.3(4) . . ?
C48 O21 Sm1 133.2(4) . . ?
C5 O2 C2 107.3(5) . . ?
C38 O17 Sm1 136.3(5) . . ?
Sm1 O7 Sm2 96.72(15) . . ?
C16 O7 Sm2 116.2(4) . . ?
C16 O7 Sm1 118.8(4) . . ?
C63 O27 Sm5 132.4(6) . . ?
C45 O20 Sm1 130.7(5) . . ?
C20 O10 C23 107.3(5) . . ?
C40 O18 Sm1 135.5(5) . . ?
C50 O22 Sm2 136.7(5) . . ?
C65 O28 Sm5 137.9(8) . . ?
C14 O6 C11 106.4(5) . . ?
C29 O14 C32 107.8(5) . . ?
C70 O30 Sm5 135.3(6) . . ?
C2 C3 H3 126.8 . . ?
C2 C3 C4 106.4(6) . . ?
C4 C3 H3 126.8 . . ?
N3 O4 H4 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
N8 N7 Sm3 111.7(4) . . ?
C24 N7 Sm3 133.5(4) . . ?
C24 N7 N8 112.6(5) . . ?
C16 N5 N4 111.4(5) . . ?
C34 C35 C36 122.8(7) . . ?
N12 C35 C34 112.4(6) . . ?
N12 C35 C36 124.5(7) . . ?
O15 C34 C35 117.6(6) . . ?
N11 C34 O15 127.9(6) . . ?
N11 C34 C35 114.5(6) . . ?
N12 O16 H16 109.5 . . ?
O3 C7 C8 116.8(6) . . ?
N2 C7 O3 125.8(6) . . ?
N2 C7 C8 117.4(5) . . ?
N2 N1 Sm3 110.7(4) . . ?
C6 N1 Sm3 136.7(4) . . ?
C6 N1 N2 111.2(5) . . ?
N6 O8 H8 109.5 . . ?
C7 N2 N1 111.5(5) . . ?
N11 N10 Sm4 116.3(4) . . ?
C33 N10 Sm4 130.2(5) . . ?
C33 N10 N11 111.8(6) . . ?
O8 N6 Sm1 123.8(4) . . ?
C17 N6 Sm1 121.1(4) . . ?
C17 N6 O8 115.1(6) . . ?
N5 N4 Sm2 115.0(4) . . ?
C15 N4 Sm2 131.0(5) . . ?
C15 N4 N5 111.1(5) . . ?
Sm5 O9 Sm4 104.58(16) . . ?
C19 O9 Sm4 128.3(4) . . ?
C19 O9 Sm5 124.2(4) . . ?
C35 N12 Sm5 121.0(5) . . ?
C35 N12 O16 116.7(6) . . ?
O16 N12 Sm5 122.1(5) . . ?
C34 N11 N10 110.4(5) . . ?
O4 N3 Sm4 126.5(4) . . ?
C8 N3 Sm4 120.3(4) . . ?
C8 N3 O4 113.2(5) . . ?
O6 C14 C15 118.2(6) . . ?
C13 C14 O6 110.0(6) . . ?
C13 C14 C15 131.8(6) . . ?
C25 N8 N7 112.0(5) . . ?
O2 C2 C1 117.3(6) . . ?
C3 C2 O2 109.9(6) . . ?
C3 C2 C1 132.7(7) . . ?
N1 C6 H6 118.6 . . ?
N1 C6 C5 122.7(6) . . ?
C5 C6 H6 118.6 . . ?
C58 C59 H59 117.7 . . ?
C58 C59 C60 124.6(6) . . ?
C60 C59 H59 117.7 . . ?
N9 O12 H12 109.5 . . ?
O12 N9 Sm2 126.2(4) . . ?
C26 N9 Sm2 120.2(5) . . ?
C26 N9 O12 112.8(6) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
N6 C17 C18 125.6(6) . . ?
N6 C17 C16 112.7(6) . . ?
C18 C17 C16 121.5(6) . . ?
O1 C1 C2 112.8(5) . . ?
O1 C1 H1A 109.0 . . ?
O1 C1 H1B 109.0 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
O23 C53 C52 116.5(6) . . ?
O23 C53 C54 124.2(6) . . ?
C54 C53 C52 119.4(6) . . ?
O2 C5 C6 117.7(6) . . ?
C4 C5 O2 110.3(6) . . ?
C4 C5 C6 132.0(6) . . ?
C53 C54 H54 116.7 . . ?
C55 C54 C53 126.6(6) . . ?
C55 C54 H54 116.7 . . ?
O13 C28 H28A 109.4 . . ?
O13 C28 H28B 109.4 . . ?
O13 C28 C29 111.0(5) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
N9 C26 C25 112.7(6) . . ?
N9 C26 C27 125.7(7) . . ?
C27 C26 C25 121.6(7) . . ?
O6 C11 C10 115.5(5) . . ?
C12 C11 O6 110.1(5) . . ?
C12 C11 C10 134.3(6) . . ?
O21 C48 C47 117.3(6) . . ?
O21 C48 C49 124.1(6) . . ?
C49 C48 C47 118.6(6) . . ?
O20 C45 C44 123.9(8) . . ?
O20 C45 C46 115.5(8) . . ?
C44 C45 C46 120.6(8) . . ?
O17 C38 C39 125.0(7) . . ?
O17 C38 C37 115.6(8) . . ?
C39 C38 C37 119.4(8) . . ?
C14 C13 H13 126.8 . . ?
C14 C13 C12 106.3(6) . . ?
C12 C13 H13 126.8 . . ?
O7 C16 C17 118.2(5) . . ?
N5 C16 O7 127.1(6) . . ?
N5 C16 C17 114.4(6) . . ?
O5 C10 C11 111.3(5) . . ?
O5 C10 H10A 109.4 . . ?
O5 C10 H10B 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O25 C58 C59 125.3(6) . . ?
O25 C58 C57 116.2(7) . . ?
C59 C58 C57 118.4(6) . . ?
C11 C12 C13 107.1(6) . . ?
C11 C12 H12A 126.4 . . ?
C13 C12 H12A 126.4 . . ?
O11 C25 C26 117.2(6) . . ?
N8 C25 O11 125.8(6) . . ?
N8 C25 C26 117.0(6) . . ?
N10 C33 H33 118.5 . . ?
N10 C33 C32 123.1(7) . . ?
C32 C33 H33 118.5 . . ?
O10 C20 C19 115.9(5) . . ?
C21 C20 O10 109.5(6) . . ?
C21 C20 C19 134.1(6) . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
O26 C60 C59 124.7(6) . . ?
O26 C60 C61 115.7(6) . . ?
C59 C60 C61 119.6(6) . . ?
C3 C4 H4A 127.0 . . ?
C5 C4 C3 106.1(6) . . ?
C5 C4 H4A 127.0 . . ?
C21 C22 H22 126.8 . . ?
C23 C22 H22 126.8 . . ?
C23 C22 C21 106.4(6) . . ?
C48 C49 H49 116.8 . . ?
C50 C49 C48 126.5(7) . . ?
C50 C49 H49 116.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O9 C19 C20 113.5(5) . . ?
O9 C19 H19A 108.9 . . ?
O9 C19 H19B 108.9 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N4 C15 C14 123.4(6) . . ?
N4 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
O14 C29 C28 116.6(6) . . ?
O14 C29 C30 108.7(6) . . ?
C30 C29 C28 134.5(7) . . ?
C29 C30 H30 126.8 . . ?
C29 C30 C31 106.5(7) . . ?
C31 C30 H30 126.8 . . ?
C20 C21 C22 107.8(6) . . ?
C20 C21 H21 126.1 . . ?
C22 C21 H21 126.1 . . ?
C7 C8 C9 119.9(6) . . ?
N3 C8 C7 113.8(6) . . ?
N3 C8 C9 126.3(6) . . ?
O24 C55 C54 126.1(6) . . ?
O24 C55 C56 115.6(6) . . ?
C54 C55 C56 118.3(6) . . ?
O22 C50 C49 125.1(7) . . ?
O22 C50 C51 115.2(7) . . ?
C49 C50 C51 119.7(7) . . ?
O10 C23 C24 118.7(6) . . ?
C22 C23 O10 109.0(6) . . ?
C22 C23 C24 132.2(6) . . ?
C38 C39 H39 117.9 . . ?
C40 C39 C38 124.2(7) . . ?
C40 C39 H39 117.9 . . ?
N7 C24 C23 122.8(6) . . ?
N7 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C30 C31 H31 126.2 . . ?
C32 C31 C30 107.6(7) . . ?
C32 C31 H31 126.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O14 C32 C33 118.4(6) . . ?
C31 C32 O14 109.3(7) . . ?
C31 C32 C33 132.2(7) . . ?
O27 C63 C64 123.6(9) . . ?
O27 C63 C62 119.1(10) . . ?
C64 C63 C62 117.3(10) . . ?
O18 C40 C39 125.3(7) . . ?
O18 C40 C41 115.1(7) . . ?
C39 C40 C41 119.6(7) . . ?
C45 C44 H44 116.9 . . ?
C43 C44 C45 126.2(8) . . ?
C43 C44 H44 116.9 . . ?
C43 O19 Sm1 131.3(7) . . ?
C44 C43 C42 120.7(9) . . ?
O19 C43 C44 125.6(9) . . ?
O19 C43 C42 113.4(10) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O30 C70 C69 122.2(9) . . ?
O30 C70 C71 118.6(9) . . ?
C69 C70 C71 119.1(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C70 C69 H69 117.0 . . ?
C70 C69 C68 126.1(9) . . ?
C68 C69 H69 117.0 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O29 C68 C69 123.6(10) . . ?
O29 C68 C67 119.2(10) . . ?
C69 C68 C67 116.6(9) . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C64 H64 117.8 . . ?
C63 C64 C65 124.3(10) . . ?
C65 C64 H64 117.8 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O28 C65 C64 122.7(11) . . ?
O28 C65 C66 114.3(13) . . ?
C64 C65 C66 122.1(11) . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm4 O5 C10 C11 77.6(6) . . . . ?
Sm4 O3 C7 N2 -174.6(5) . . . . ?
Sm4 O3 C7 C8 8.8(8) . . . . ?
Sm4 O24 C55 C54 -11.1(9) . . . . ?
Sm4 O24 C55 C56 168.6(5) . . . . ?
Sm4 O15 C34 C35 -151.3(5) . . . . ?
Sm4 O15 C34 N11 26.1(8) . . . . ?
Sm4 O23 C53 C52 -176.6(4) . . . . ?
Sm4 O23 C53 C54 3.4(10) . . . . ?
Sm4 N10 N11 C34 -14.3(7) . . . . ?
Sm4 N10 C33 C32 18.2(11) . . . . ?
Sm4 O9 C19 C20 -97.4(6) . . . . ?
Sm4 N3 C8 C7 -0.7(7) . . . . ?
Sm4 N3 C8 C9 -177.6(5) . . . . ?
Sm3 O25 C58 C59 11.0(11) . . . . ?
Sm3 O25 C58 C57 -169.1(5) . . . . ?
Sm3 O5 C10 C11 -109.1(5) . . . . ?
Sm3 O3 C7 N2 33.4(8) . . . . ?
Sm3 O3 C7 C8 -143.3(4) . . . . ?
Sm3 O11 C25 N8 31.1(8) . . . . ?
Sm3 O11 C25 C26 -146.3(5) . . . . ?
Sm3 O26 C60 C59 -7.1(11) . . . . ?
Sm3 O26 C60 C61 173.1(5) . . . . ?
Sm3 O13 C28 C29 -109.2(5) . . . . ?
Sm3 N7 N8 C25 -21.3(6) . . . . ?
Sm3 N7 C24 C23 21.6(10) . . . . ?
Sm3 N1 N2 C7 -24.9(6) . . . . ?
Sm3 N1 C6 C5 16.4(11) . . . . ?
Sm2 O11 C25 N8 -171.8(5) . . . . ?
Sm2 O11 C25 C26 10.8(8) . . . . ?
Sm2 O1 C1 C2 -99.0(6) . . . . ?
Sm2 O13 C28 C29 76.8(6) . . . . ?
Sm2 O21 C48 C47 176.0(4) . . . . ?
Sm2 O21 C48 C49 -3.6(11) . . . . ?
Sm2 O7 C16 N5 29.5(8) . . . . ?
Sm2 O7 C16 C17 -143.7(5) . . . . ?
Sm2 O22 C50 C49 19.3(13) . . . . ?
Sm2 O22 C50 C51 -161.3(6) . . . . ?
Sm2 N4 C15 C14 19.9(10) . . . . ?
Sm2 N9 C26 C25 -13.9(8) . . . . ?
Sm2 N9 C26 C27 167.6(7) . . . . ?
Sm1 O1 C1 C2 107.8(6) . . . . ?
Sm1 O21 C48 C47 11.0(9) . . . . ?
Sm1 O21 C48 C49 -168.6(6) . . . . ?
Sm1 O17 C38 C39 13.4(13) . . . . ?
Sm1 O17 C38 C37 -167.3(6) . . . . ?
Sm1 O7 C16 N5 144.3(6) . . . . ?
Sm1 O7 C16 C17 -28.9(7) . . . . ?
Sm1 O20 C45 C44 -27.5(11) . . . . ?
Sm1 O20 C45 C46 156.0(6) . . . . ?
Sm1 O18 C40 C39 -6.2(13) . . . . ?
Sm1 O18 C40 C41 174.2(6) . . . . ?
Sm1 N6 C17 C18 -180.0(5) . . . . ?
Sm1 N6 C17 C16 -5.5(7) . . . . ?
Sm1 O19 C43 C44 13.8(17) . . . . ?
Sm1 O19 C43 C42 -172.2(8) . . . . ?
Sm5 O29 C68 C69 -23.0(17) . . . . ?
Sm5 O29 C68 C67 165.3(7) . . . . ?
Sm5 O24 C55 C54 178.5(4) . . . . ?
Sm5 O24 C55 C56 -1.8(9) . . . . ?
Sm5 O15 C34 C35 -35.5(7) . . . . ?
Sm5 O15 C34 N11 141.9(6) . . . . ?
Sm5 O27 C63 C64 33.0(14) . . . . ?
Sm5 O27 C63 C62 -147.1(7) . . . . ?
Sm5 O28 C65 C64 1(2) . . . . ?
Sm5 O28 C65 C66 170.4(9) . . . . ?
Sm5 O30 C70 C69 8.8(15) . . . . ?
Sm5 O30 C70 C71 -173.9(6) . . . . ?
Sm5 O9 C19 C20 105.2(6) . . . . ?
O3 C7 N2 N1 -1.8(9) . . . . ?
O3 C7 C8 N3 -4.5(9) . . . . ?
O3 C7 C8 C9 172.5(6) . . . . ?
O15 C34 N11 N10 -6.5(9) . . . . ?
O13 C28 C29 O14 49.9(8) . . . . ?
O13 C28 C29 C30 -123.9(9) . . . . ?
O23 C53 C54 C55 0.0(11) . . . . ?
O21 C48 C49 C50 -2.0(14) . . . . ?
O2 C2 C1 O1 58.1(9) . . . . ?
O2 C5 C4 C3 -0.5(9) . . . . ?
O17 C38 C39 C40 -0.6(14) . . . . ?
O27 C63 C64 C65 -12.1(19) . . . . ?
O20 C45 C44 C43 -2.7(16) . . . . ?
O10 C20 C19 O9 57.3(8) . . . . ?
O10 C20 C21 C22 -0.2(8) . . . . ?
O10 C23 C24 N7 8.3(10) . . . . ?
O6 C14 C13 C12 0.9(8) . . . . ?
O6 C14 C15 N4 9.6(11) . . . . ?
O6 C11 C10 O5 48.0(7) . . . . ?
O6 C11 C12 C13 -1.9(8) . . . . ?
O14 C29 C30 C31 -0.6(8) . . . . ?
O30 C70 C69 C68 4.8(17) . . . . ?
C3 C2 C1 O1 -125.7(9) . . . . ?
O4 N3 C8 C7 177.5(5) . . . . ?
O4 N3 C8 C9 0.7(9) . . . . ?
C52 C53 C54 C55 180.0(6) . . . . ?
N7 N8 C25 O11 -2.8(9) . . . . ?
N7 N8 C25 C26 174.6(6) . . . . ?
N5 N4 C15 C14 179.0(6) . . . . ?
C35 C34 N11 N10 171.0(5) . . . . ?
C34 C35 N12 Sm5 -0.1(8) . . . . ?
C34 C35 N12 O16 175.6(6) . . . . ?
N1 C6 C5 O2 5.9(11) . . . . ?
N1 C6 C5 C4 -173.3(8) . . . . ?
O8 N6 C17 C18 1.9(10) . . . . ?
O8 N6 C17 C16 176.4(5) . . . . ?
N2 C7 C8 N3 178.6(6) . . . . ?
N2 C7 C8 C9 -4.4(9) . . . . ?
N2 N1 C6 C5 -178.8(6) . . . . ?
N10 C33 C32 O14 9.6(12) . . . . ?
N10 C33 C32 C31 -173.6(9) . . . . ?
N6 C17 C16 O7 22.3(9) . . . . ?
N6 C17 C16 N5 -151.7(6) . . . . ?
N4 N5 C16 O7 -6.3(10) . . . . ?
N4 N5 C16 C17 167.1(5) . . . . ?
N12 C35 C34 O15 23.2(9) . . . . ?
N12 C35 C34 N11 -154.6(6) . . . . ?
N11 N10 C33 C32 -177.4(7) . . . . ?
C14 O6 C11 C10 -175.1(5) . . . . ?
C14 O6 C11 C12 2.5(7) . . . . ?
C14 C13 C12 C11 0.6(8) . . . . ?
N8 N7 C24 C23 -177.3(6) . . . . ?
C2 O2 C5 C6 -179.2(6) . . . . ?
C2 O2 C5 C4 0.2(8) . . . . ?
C2 C3 C4 C5 0.6(10) . . . . ?
C6 N1 N2 C7 166.2(6) . . . . ?
C6 C5 C4 C3 178.8(8) . . . . ?
O12 N9 C26 C25 175.8(6) . . . . ?
O12 N9 C26 C27 -2.7(12) . . . . ?
N9 C26 C25 O11 3.3(9) . . . . ?
N9 C26 C25 N8 -174.3(6) . . . . ?
C47 C48 C49 C50 178.4(8) . . . . ?
C18 C17 C16 O7 -162.9(6) . . . . ?
C18 C17 C16 N5 23.0(9) . . . . ?
C53 C54 C55 O24 4.4(11) . . . . ?
C53 C54 C55 C56 -175.3(7) . . . . ?
C5 O2 C2 C3 0.2(8) . . . . ?
C5 O2 C2 C1 177.3(6) . . . . ?
C28 C29 C30 C31 173.4(8) . . . . ?
C11 O6 C14 C13 -2.1(8) . . . . ?
C11 O6 C14 C15 175.8(6) . . . . ?
C48 C49 C50 O22 -5.1(15) . . . . ?
C48 C49 C50 C51 175.5(9) . . . . ?
C45 C44 C43 O19 9.7(19) . . . . ?
C45 C44 C43 C42 -163.8(11) . . . . ?
C38 C39 C40 O18 -2.8(13) . . . . ?
C38 C39 C40 C41 176.8(8) . . . . ?
C13 C14 C15 N4 -173.0(8) . . . . ?
C16 N5 N4 Sm2 -18.3(7) . . . . ?
C16 N5 N4 C15 179.0(6) . . . . ?
C10 C11 C12 C13 175.0(7) . . . . ?
C58 C59 C60 O26 -1.4(12) . . . . ?
C58 C59 C60 C61 178.4(7) . . . . ?
C12 C11 C10 O5 -128.8(8) . . . . ?
C33 N10 N11 C34 179.0(6) . . . . ?
C20 O10 C23 C22 1.3(7) . . . . ?
C20 O10 C23 C24 -178.0(6) . . . . ?
C60 C59 C58 O25 -0.4(12) . . . . ?
C60 C59 C58 C57 179.7(7) . . . . ?
C4 C3 C2 O2 -0.5(9) . . . . ?
C4 C3 C2 C1 -176.9(8) . . . . ?
C22 C23 C24 N7 -170.9(7) . . . . ?
C36 C35 C34 O15 -162.1(6) . . . . ?
C36 C35 C34 N11 20.2(10) . . . . ?
C36 C35 N12 Sm5 -174.7(6) . . . . ?
C36 C35 N12 O16 1.0(11) . . . . ?
C19 C20 C21 C22 -171.5(8) . . . . ?
C15 C14 C13 C12 -176.6(8) . . . . ?
C29 O14 C32 C33 175.7(6) . . . . ?
C29 O14 C32 C31 -1.8(8) . . . . ?
C29 C30 C31 C32 -0.5(10) . . . . ?
C30 C31 C32 O14 1.4(10) . . . . ?
C30 C31 C32 C33 -175.6(8) . . . . ?
C21 C20 C19 O9 -131.8(8) . . . . ?
C21 C22 C23 O10 -1.5(8) . . . . ?
C21 C22 C23 C24 177.8(7) . . . . ?
C8 C7 N2 N1 174.9(5) . . . . ?
C23 O10 C20 C19 172.4(5) . . . . ?
C23 O10 C20 C21 -0.7(7) . . . . ?
C23 C22 C21 C20 1.0(9) . . . . ?
C24 N7 N8 C25 173.3(6) . . . . ?
C32 O14 C29 C28 -173.8(6) . . . . ?
C32 O14 C29 C30 1.5(8) . . . . ?
C63 C64 C65 O28 -5(2) . . . . ?
C63 C64 C65 C66 -173.5(13) . . . . ?
C70 C69 C68 O29 1.9(18) . . . . ?
C70 C69 C68 C67 173.8(10) . . . . ?
C46 C45 C44 C43 173.6(10) . . . . ?
C27 C26 C25 O11 -178.2(7) . . . . ?
C27 C26 C25 N8 4.2(11) . . . . ?
C37 C38 C39 C40 -179.9(8) . . . . ?
C71 C70 C69 C68 -172.4(10) . . . . ?
C62 C63 C64 C65 168.0(12) . . . . ?

_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_6
_database_code_depnum_ccdc_archive 'CCDC 1993428'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-10-04
_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         'C71 H85 Ho5 N12 O30, 3[CH4O]'
_chemical_formula_sum            'C74 H97 Ho5 N12 O33'
_chemical_formula_weight         2507.30
_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                   14.2798(10)
_cell_length_b                   15.9898(10)
_cell_length_c                   20.7864(14)
_cell_angle_alpha                77.620(3)
_cell_angle_beta                 76.363(3)
_cell_angle_gamma                89.378(3)
_cell_volume                     4501.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9287
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.642
_shelx_estimated_absorpt_T_min   0.404
_exptl_absorpt_coefficient_mu    4.425
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1021 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.7540.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.25
_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  0.0778
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            93364
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.152
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.976
_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                10861
_reflns_number_total             17923
_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       'Bruker APEX2'
_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 2008)'
_refine_diff_density_max         1.963
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         17923
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²+18.8896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1629
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H8-O19
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C28(H28A,H28B), C19(H19A,H19B), C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C13(H13), C4(H4A), C12(H12A), C15(H15), C21(H21),
 C59(H59), C33(H33), C49(H49), C6(H6), C3(H3), C31(H31), C64(H64), C30(H30),
 C44(H44), C54(H54), C69(H69), C39(H39)
4.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C36(H36A,H36B,H36C), C27(H27A,H27B,H27C), C62(H62A,H62B,
 H62C), C47(H47A,H47B,H47C), C56(H56A,H56B,H56C), C66(H66A,H66B,H66C), C18(H18A,
 H18B,H18C), C61(H61A,H61B,H61C), C9(H9A,H9B,H9C), C52(H52A,H52B,H52C),
 C67(H67A,H67B,H67C), C71(H71A,H71B,H71C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C46(H46A,H46B,H46C), C57(H57A,H57B,H57C), C37(H37A,H37B,H37C)
4.d Idealised tetrahedral OH refined as rotating group:
 O16(H16), O12(H12), O4(H4), O8(H8)
;
_atom_sites_solution_hydrogens   geom
_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
Ho2 Ho 0.68376(4) 1.11212(3) 0.28954(3) 0.05981(14) Uani 1 1 d . . . . .
Ho3 Ho 0.67539(4) 0.86667(3) 0.30653(3) 0.06008(14) Uani 1 1 d . . . . .
Ho4 Ho 0.53212(4) 0.79976(3) 0.18757(3) 0.06129(14) Uani 1 1 d . . . . .
Ho5 Ho 0.32440(4) 0.65776(3) 0.21915(3) 0.06749(15) Uani 1 1 d . . . . .
Ho1 Ho 0.88254(4) 1.26585(4) 0.25037(3) 0.06818(15) Uani 1 1 d . . . . .
O15 O 0.6273(5) 0.9805(4) 0.3611(3) 0.0614(18) Uani 1 1 d . . . . .
O27 O 0.6289(6) 0.8370(5) 0.0800(4) 0.0686(19) Uani 1 1 d . . . . .
O22 O 0.5320(5) 1.1505(5) 0.3368(4) 0.0647(18) Uani 1 1 d . . . . .
O5 O 0.5311(5) 0.8602(4) 0.2772(4) 0.0580(17) Uani 1 1 d . . . . .
O29 O 0.4225(6) 0.5530(5) 0.1787(4) 0.077(2) Uani 1 1 d . . . . .
O11 O 0.3606(6) 0.8069(5) 0.2051(4) 0.0646(18) Uani 1 1 d . . . . .
O25 O 0.2888(7) 0.5374(5) 0.3043(5) 0.084(2) Uani 1 1 d . . . . .
O3 O 0.6839(5) 0.8049(5) 0.2116(4) 0.0633(18) Uani 1 1 d . . . . .
O18 O 1.0253(7) 1.2368(7) 0.2825(5) 0.093(3) Uani 1 1 d . . . . .
O28 O 0.4602(6) 0.7287(5) 0.1176(4) 0.0685(19) Uani 1 1 d . . . . .
O13 O 0.4535(6) 0.6780(5) 0.2588(4) 0.071(2) Uani 1 1 d . . . . .
O6 O 0.4875(5) 1.0303(4) 0.2549(4) 0.0612(17) Uani 1 1 d . . . . .
O24 O 0.6981(6) 0.7232(5) 0.3422(4) 0.0687(19) Uani 1 1 d . . . . .
O7 O 0.7812(6) 1.2085(5) 0.1915(4) 0.0671(19) Uani 1 1 d . . . . .
O16 O 0.7064(7) 1.1631(5) 0.4435(4) 0.082(2) Uani 1 1 d . . . . .
H16 H 0.730668 1.205286 0.412427 0.124 Uiso 1 1 calc GR . . . .
O14 O 0.4985(6) 0.6979(5) 0.3829(4) 0.070(2) Uani 1 1 d . . . . .
O23 O 0.7679(6) 0.8567(5) 0.3847(3) 0.0661(19) Uani 1 1 d . . . . .
O19 O 0.9318(7) 1.4068(5) 0.2471(5) 0.087(3) Uani 1 1 d D . . . .
O21 O 0.7023(6) 1.2603(5) 0.2982(4) 0.0655(18) Uani 1 1 d . . . . .
O10 O 0.6483(5) 0.9966(5) 0.1327(3) 0.0629(18) Uani 1 1 d . . . . .
O26 O 0.1964(7) 0.6880(5) 0.2985(4) 0.080(2) Uani 1 1 d . . . . .
O9 O 0.7276(5) 0.9993(4) 0.2398(3) 0.0597(17) Uani 1 1 d . . . . .
N10 N 0.5584(7) 0.8300(6) 0.4327(5) 0.063(2) Uani 1 1 d . . . . .
O12 O 0.1351(7) 0.7286(6) 0.1444(5) 0.092(3) Uani 1 1 d . . . . .
H12 H 0.139525 0.676934 0.141747 0.138 Uiso 1 1 calc GR . . . .
N4 N 0.6022(7) 1.1799(6) 0.1909(4) 0.064(2) Uani 1 1 d . . . . .
N5 N 0.6497(7) 1.2546(6) 0.1478(5) 0.067(2) Uani 1 1 d . . . . .
N12 N 0.6747(7) 1.1003(6) 0.4155(5) 0.063(2) Uani 1 1 d . . . . .
N2 N 0.8405(7) 0.7603(6) 0.2035(5) 0.065(2) Uani 1 1 d . . . . .
N11 N 0.5762(7) 0.8924(6) 0.4686(4) 0.065(2) Uani 1 1 d . . . . .
N8 N 0.3726(6) 0.9274(6) 0.1177(4) 0.063(2) Uani 1 1 d . . . . .
N1 N 0.8511(7) 0.8266(6) 0.2372(5) 0.066(2) Uani 1 1 d . . . . .
C10 C 0.4441(8) 0.8855(7) 0.3138(5) 0.059(2) Uani 1 1 d . . . . .
H10A H 0.451409 0.889675 0.359211 0.070 Uiso 1 1 calc R . . . .
H10B H 0.393062 0.841030 0.320222 0.070 Uiso 1 1 calc R . . . .
N7 N 0.4668(6) 0.9379(6) 0.1260(4) 0.061(2) Uani 1 1 d . . . . .
O4 O 0.6202(7) 0.6054(6) 0.1433(5) 0.086(2) Uani 1 1 d . . . . .
H4 H 0.560131 0.599595 0.149626 0.128 Uiso 1 1 calc GR . . . .
O2 O 0.9052(6) 0.9607(5) 0.2879(4) 0.070(2) Uani 1 1 d . . . . .
O20 O 0.8490(7) 1.2825(5) 0.3617(5) 0.084(2) Uani 1 1 d . . . . .
C22 C 0.6612(8) 1.1029(7) 0.0416(5) 0.063(3) Uani 1 1 d . . . . .
H22 H 0.647546 1.140329 0.003133 0.075 Uiso 1 1 calc R . . . .
C20 C 0.7326(8) 1.0432(7) 0.1217(5) 0.061(3) Uani 1 1 d . . . . .
C29 C 0.4667(9) 0.6226(8) 0.3739(6) 0.073(3) Uani 1 1 d . . . . .
C24 C 0.5107(8) 1.0062(7) 0.0841(5) 0.063(3) Uani 1 1 d . . . . .
H24 H 0.477690 1.037896 0.052671 0.076 Uiso 1 1 calc R . . . .
C28 C 0.4918(10) 0.6124(7) 0.3028(6) 0.074(3) Uani 1 1 d . . . . .
H28A H 0.562825 0.613779 0.286531 0.089 Uiso 1 1 calc R . . . .
H28B H 0.466347 0.555743 0.301081 0.089 Uiso 1 1 calc R . . . .
C13 C 0.3569(9) 1.0824(7) 0.2225(6) 0.067(3) Uani 1 1 d . . . . .
H13 H 0.314417 1.119660 0.202344 0.080 Uiso 1 1 calc R . . . .
N6 N 0.8466(7) 1.3681(6) 0.1514(5) 0.071(2) Uani 1 1 d . . . . .
C4 C 1.0548(9) 0.9160(8) 0.2861(7) 0.078(3) Uani 1 1 d . . . . .
H4A H 1.111493 0.884106 0.279501 0.093 Uiso 1 1 calc R . . . .
O1 O 0.8388(5) 1.1290(4) 0.2997(4) 0.0640(18) Uani 1 1 d . . . . .
O8 O 0.8944(7) 1.4467(6) 0.1230(5) 0.095(3) Uani 1 1 d . . . . .
H8 H 0.944635 1.448530 0.137136 0.142 Uiso 1 1 calc DGR . . . .
N9 N 0.2190(7) 0.7569(7) 0.1574(5) 0.073(3) Uani 1 1 d . . . . .
N3 N 0.6421(8) 0.6758(6) 0.1655(5) 0.074(3) Uani 1 1 d . . . . .
C23 C 0.6044(8) 1.0365(7) 0.0822(5) 0.062(3) Uani 1 1 d . . . . .
O30 O 0.2322(6) 0.5827(5) 0.1704(5) 0.081(2) Uani 1 1 d . . . . .
C11 C 0.4137(8) 0.9684(7) 0.2800(5) 0.061(3) Uani 1 1 d . . . . .
O17 O 0.9985(7) 1.2570(7) 0.1549(5) 0.103(3) Uani 1 1 d . . . . .
C34 C 0.6120(8) 0.9648(7) 0.4274(5) 0.059(2) Uani 1 1 d . . . . .
C26 C 0.2357(9) 0.8366(8) 0.1450(6) 0.068(3) Uani 1 1 d . . . . .
C7 C 0.7531(9) 0.7558(7) 0.1958(6) 0.069(3) Uani 1 1 d . . . . .
C19 C 0.7868(8) 1.0131(7) 0.1739(5) 0.066(3) Uani 1 1 d . . . . .
H19A H 0.817441 0.958967 0.166533 0.080 Uiso 1 1 calc R . . . .
H19B H 0.838743 1.056112 0.169127 0.080 Uiso 1 1 calc R . . . .
C14 C 0.4504(9) 1.1001(7) 0.2187(6) 0.065(3) Uani 1 1 d . . . . .
C12 C 0.3334(8) 0.9972(7) 0.2622(6) 0.064(3) Uani 1 1 d . . . . .
H12A H 0.272643 0.967193 0.273639 0.077 Uiso 1 1 calc R . . . .
C2 C 0.9491(9) 1.0136(7) 0.3159(6) 0.069(3) Uani 1 1 d . . . . .
C25 C 0.3292(9) 0.8607(7) 0.1586(6) 0.067(3) Uani 1 1 d . . . . .
C50 C 0.4908(9) 1.2189(7) 0.3475(5) 0.067(3) Uani 1 1 d . . . . .
C16 C 0.7354(9) 1.2632(7) 0.1545(5) 0.066(3) Uani 1 1 d . . . . .
C15 C 0.5163(9) 1.1719(7) 0.1833(6) 0.064(3) Uani 1 1 d . . . . .
H15 H 0.494762 1.216156 0.152281 0.077 Uiso 1 1 calc R . . . .
C17 C 0.7867(9) 1.3457(7) 0.1208(6) 0.069(3) Uani 1 1 d . . . . .
C35 C 0.6408(9) 1.0319(8) 0.4591(6) 0.069(3) Uani 1 1 d . . . . .
C21 C 0.7449(9) 1.1071(7) 0.0665(5) 0.065(3) Uani 1 1 d . . . . .
H21 H 0.798484 1.146745 0.047963 0.077 Uiso 1 1 calc R . . . .
C63 C 0.6287(9) 0.8271(7) 0.0215(6) 0.069(3) Uani 1 1 d . . . . .
C59 C 0.1472(10) 0.5613(8) 0.3810(6) 0.079(3) Uani 1 1 d . . . . .
H59 H 0.099284 0.535909 0.420315 0.094 Uiso 1 1 calc R . . . .
C55 C 0.7349(9) 0.6783(8) 0.3857(6) 0.070(3) Uani 1 1 d . . . . .
C33 C 0.5065(8) 0.7653(7) 0.4726(6) 0.068(3) Uani 1 1 d . . . . .
H33 H 0.486823 0.765621 0.519522 0.082 Uiso 1 1 calc R . . . .
C51 C 0.3843(8) 1.2118(7) 0.3747(6) 0.071(3) Uani 1 1 d . . . . .
H51A H 0.356390 1.170625 0.354938 0.107 Uiso 1 1 calc GR . . . .
H51B H 0.357147 1.267983 0.362825 0.107 Uiso 1 1 calc GR . . . .
H51C H 0.369371 1.192185 0.424124 0.107 Uiso 1 1 calc GR . . . .
C48 C 0.6376(9) 1.3156(7) 0.3132(5) 0.064(3) Uani 1 1 d . . . . .
C49 C 0.5403(9) 1.2994(8) 0.3348(6) 0.073(3) Uani 1 1 d . . . . .
H49 H 0.501844 1.346925 0.342020 0.087 Uiso 1 1 calc R . . . .
C1 C 0.8858(9) 1.0759(7) 0.3462(6) 0.074(3) Uani 1 1 d . . . . .
H1A H 0.836221 1.044284 0.385344 0.089 Uiso 1 1 calc R . . . .
H1B H 0.924850 1.112889 0.363407 0.089 Uiso 1 1 calc R . . . .
C53 C 0.7978(10) 0.7967(9) 0.4240(6) 0.077(3) Uani 1 1 d . . . . .
C6 C 0.9374(9) 0.8356(8) 0.2432(7) 0.079(4) Uani 1 1 d . . . . .
H6 H 0.983260 0.796249 0.228119 0.094 Uiso 1 1 calc R . . . .
C3 C 1.0400(9) 0.9901(8) 0.3138(7) 0.075(3) Uani 1 1 d . . . . .
H3 H 1.086612 1.018329 0.328532 0.090 Uiso 1 1 calc R . . . .
C31 C 0.4309(10) 0.6181(8) 0.4843(6) 0.080(3) Uani 1 1 d . . . . .
H31 H 0.406806 0.599542 0.531941 0.096 Uiso 1 1 calc R . . . .
C64 C 0.5624(10) 0.7770(8) 0.0064(6) 0.076(3) Uani 1 1 d . . . . .
H64 H 0.572463 0.772505 -0.039497 0.091 Uiso 1 1 calc R . . . .
C32 C 0.4770(9) 0.6938(7) 0.4508(5) 0.068(3) Uani 1 1 d . . . . .
C65 C 0.4813(9) 0.7319(7) 0.0526(6) 0.070(3) Uani 1 1 d . . . . .
C36 C 0.6357(9) 1.0150(8) 0.5332(6) 0.073(3) Uani 1 1 d . . . . .
H36A H 0.697123 0.993228 0.541521 0.110 Uiso 1 1 calc GR . . . .
H36B H 0.583567 0.972398 0.557492 0.110 Uiso 1 1 calc GR . . . .
H36C H 0.623076 1.068343 0.549192 0.110 Uiso 1 1 calc GR . . . .
C27 C 0.1749(9) 0.9041(8) 0.1121(6) 0.078(3) Uani 1 1 d . . . . .
H27A H 0.196714 0.913539 0.062666 0.118 Uiso 1 1 calc GR . . . .
H27B H 0.181938 0.957853 0.126264 0.118 Uiso 1 1 calc GR . . . .
H27C H 0.107021 0.884091 0.126354 0.118 Uiso 1 1 calc GR . . . .
C62 C 0.7074(9) 0.8769(8) -0.0359(6) 0.081(3) Uani 1 1 d . . . . .
H62A H 0.687381 0.935525 -0.049809 0.121 Uiso 1 1 calc GR . . . .
H62B H 0.718569 0.848924 -0.074441 0.121 Uiso 1 1 calc GR . . . .
H62C H 0.766953 0.878497 -0.020445 0.121 Uiso 1 1 calc GR . . . .
C5 C 0.9687(8) 0.9005(8) 0.2710(6) 0.070(3) Uani 1 1 d . . . . .
C30 C 0.4255(10) 0.5713(8) 0.4338(6) 0.082(4) Uani 1 1 d . . . . .
H30 H 0.398196 0.515135 0.441161 0.099 Uiso 1 1 calc R . . . .
C8 C 0.7314(11) 0.6820(7) 0.1645(6) 0.077(3) Uani 1 1 d . . . . .
C47 C 0.6765(10) 1.4080(7) 0.3003(7) 0.084(4) Uani 1 1 d . . . . .
H47A H 0.731069 1.409072 0.321260 0.126 Uiso 1 1 calc GR . . . .
H47B H 0.625498 1.442944 0.320038 0.126 Uiso 1 1 calc GR . . . .
H47C H 0.697970 1.431111 0.251332 0.126 Uiso 1 1 calc GR . . . .
C58 C 0.2221(11) 0.5100(8) 0.3569(7) 0.081(3) Uani 1 1 d . . . . .
C60 C 0.1384(10) 0.6472(8) 0.3509(7) 0.075(3) Uani 1 1 d . . . . .
C56 C 0.7236(11) 0.5819(7) 0.3941(8) 0.091(4) Uani 1 1 d . . . . .
H56A H 0.655595 0.563656 0.413083 0.136 Uiso 1 1 calc GR . . . .
H56B H 0.762268 0.553024 0.424839 0.136 Uiso 1 1 calc GR . . . .
H56C H 0.745687 0.566926 0.349826 0.136 Uiso 1 1 calc GR . . . .
C66 C 0.4137(10) 0.6795(9) 0.0286(6) 0.083(4) Uani 1 1 d . . . . .
H66A H 0.427873 0.618744 0.039859 0.125 Uiso 1 1 calc GR . . . .
H66B H 0.422940 0.698369 -0.020648 0.125 Uiso 1 1 calc GR . . . .
H66C H 0.346831 0.687613 0.051025 0.125 Uiso 1 1 calc GR . . . .
C18 C 0.7651(12) 1.4020(9) 0.0580(7) 0.098(5) Uani 1 1 d . . . . .
H18A H 0.736767 1.454792 0.069042 0.146 Uiso 1 1 calc GR . . . .
H18B H 0.719590 1.371419 0.041622 0.146 Uiso 1 1 calc GR . . . .
H18C H 0.825024 1.416389 0.022598 0.146 Uiso 1 1 calc GR . . . .
C40 C 1.1135(11) 1.2375(10) 0.2551(9) 0.097(4) Uani 1 1 d . U . . .
C68 C 0.4082(11) 0.4829(9) 0.1635(7) 0.085(4) Uani 1 1 d . . . . .
C61 C 0.0535(9) 0.6929(10) 0.3837(7) 0.093(4) Uani 1 1 d . . . . .
H61A H 0.076636 0.743806 0.395444 0.140 Uiso 1 1 calc GR . . . .
H61B H 0.016539 0.654349 0.424972 0.140 Uiso 1 1 calc GR . . . .
H61C H 0.012067 0.710205 0.352090 0.140 Uiso 1 1 calc GR . . . .
C44 C 0.9214(11) 1.4153(10) 0.3601(8) 0.092(4) Uani 1 1 d . . . . .
H44 H 0.938868 1.448931 0.388323 0.111 Uiso 1 1 calc R . . . .
C9 C 0.8075(11) 0.6226(9) 0.1427(8) 0.097(4) Uani 1 1 d . . . . .
H9A H 0.799089 0.568873 0.177016 0.146 Uiso 1 1 calc GR . . . .
H9B H 0.871173 0.649096 0.137253 0.146 Uiso 1 1 calc GR . . . .
H9C H 0.802121 0.610595 0.099317 0.146 Uiso 1 1 calc GR . . . .
C54 C 0.7842(10) 0.7098(9) 0.4269(7) 0.085(4) Uani 1 1 d . . . . .
H54 H 0.809807 0.669692 0.458510 0.102 Uiso 1 1 calc R . . . .
C69 C 0.3207(11) 0.4627(9) 0.1480(8) 0.095(4) Uani 1 1 d . . . . .
H69 H 0.316235 0.409728 0.134958 0.114 Uiso 1 1 calc R . . . .
C52 C 0.8553(10) 0.8251(9) 0.4705(7) 0.084(4) Uani 1 1 d . . . . .
H52A H 0.912005 0.860560 0.442545 0.126 Uiso 1 1 calc GR . . . .
H52B H 0.876223 0.774392 0.498528 0.126 Uiso 1 1 calc GR . . . .
H52C H 0.814352 0.858334 0.499759 0.126 Uiso 1 1 calc GR . . . .
C67 C 0.4886(11) 0.4236(9) 0.1569(8) 0.101(5) Uani 1 1 d . . . . .
H67A H 0.542250 0.450744 0.119546 0.152 Uiso 1 1 calc GR . . . .
H67B H 0.466624 0.370603 0.147602 0.152 Uiso 1 1 calc GR . . . .
H67C H 0.510200 0.410396 0.199249 0.152 Uiso 1 1 calc GR . . . .
C70 C 0.2412(11) 0.5136(9) 0.1501(7) 0.088(4) Uani 1 1 d . . . . .
C71 C 0.1572(11) 0.4856(10) 0.1230(8) 0.106(5) Uani 1 1 d . . . . .
H71A H 0.109242 0.450549 0.160510 0.158 Uiso 1 1 calc GR . . . .
H71B H 0.182117 0.452046 0.088764 0.158 Uiso 1 1 calc GR . . . .
H71C H 0.126967 0.536500 0.102469 0.158 Uiso 1 1 calc GR . . . .
C41 C 1.1788(11) 1.2277(11) 0.3009(9) 0.116(5) Uani 1 1 d . U . . .
H41A H 1.227377 1.275102 0.285430 0.174 Uiso 1 1 calc GR . . . .
H41B H 1.210930 1.173216 0.300802 0.174 Uiso 1 1 calc GR . . . .
H41C H 1.141828 1.228180 0.346910 0.174 Uiso 1 1 calc GR . . . .
C42 C 0.9821(12) 1.5415(9) 0.2647(8) 0.105(5) Uani 1 1 d . . . . .
H42A H 1.051287 1.544268 0.262810 0.157 Uiso 1 1 calc GR . . . .
H42B H 0.948167 1.577034 0.295087 0.157 Uiso 1 1 calc GR . . . .
H42C H 0.971797 1.562554 0.219177 0.157 Uiso 1 1 calc GR . . . .
C45 C 0.8753(12) 1.3357(10) 0.3912(7) 0.092(4) Uani 1 1 d . . . . .
C43 C 0.9434(11) 1.4487(9) 0.2915(8) 0.090(4) Uani 1 1 d . . . . .
C46 C 0.8488(14) 1.3093(11) 0.4696(7) 0.117(6) Uani 1 1 d . . . . .
H46A H 0.778492 1.306015 0.486260 0.176 Uiso 1 1 calc GR . . . .
H46B H 0.876519 1.352013 0.488078 0.176 Uiso 1 1 calc GR . . . .
H46C H 0.874625 1.253222 0.484090 0.176 Uiso 1 1 calc GR . . . .
C39 C 1.1498(15) 1.2571(12) 0.1854(11) 0.126(6) Uani 1 1 d . U . . .
H39 H 1.217979 1.262521 0.169355 0.152 Uiso 1 1 calc R . . . .
C38 C 1.0943(14) 1.2699(10) 0.1354(10) 0.108(5) Uani 1 1 d . . . . .
C57 C 0.2231(13) 0.4168(9) 0.3928(8) 0.110(5) Uani 1 1 d . . . . .
H57A H 0.156953 0.392301 0.408254 0.164 Uiso 1 1 calc GR . . . .
H57B H 0.251250 0.413255 0.431942 0.164 Uiso 1 1 calc GR . . . .
H57C H 0.261737 0.384816 0.361386 0.164 Uiso 1 1 calc GR . . . .
C37 C 1.1378(12) 1.2962(13) 0.0580(10) 0.138(7) Uani 1 1 d . . . . .
H37A H 1.112645 1.256690 0.035387 0.207 Uiso 1 1 calc GR . . . .
H37B H 1.208165 1.293823 0.048879 0.207 Uiso 1 1 calc GR . . . .
H37C H 1.120014 1.354630 0.040806 0.207 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
Ho2 Ho3 3.8648(7) . ?
Ho2 Ho1 3.6009(8) . ?
Ho2 O15 2.328(7) . ?
Ho2 O22 2.294(7) . ?
Ho2 O7 2.414(8) . ?
Ho2 O21 2.436(7) . ?
Ho2 O9 2.277(7) . ?
Ho2 N4 2.623(8) . ?
Ho2 N12 2.556(9) . ?
Ho2 O1 2.298(7) . ?
Ho3 Ho4 3.8746(7) . ?
Ho3 O15 2.357(7) . ?
Ho3 O5 2.292(7) . ?
Ho3 O3 2.368(7) . ?
Ho3 O24 2.300(7) . ?
Ho3 O23 2.304(7) . ?
Ho3 O9 2.293(7) . ?
Ho3 N10 2.703(9) . ?
Ho3 N1 2.728(10) . ?
Ho4 Ho5 3.6019(8) . ?
Ho4 O27 2.292(8) . ?
Ho4 O5 2.272(7) . ?
Ho4 O11 2.394(8) . ?
Ho4 O3 2.341(7) . ?
Ho4 O28 2.430(7) . ?
Ho4 O13 2.296(8) . ?
Ho4 N7 2.587(9) . ?
Ho4 N3 2.566(10) . ?
Ho5 O29 2.340(8) . ?
Ho5 O11 2.386(7) . ?
Ho5 O25 2.288(8) . ?
Ho5 O28 2.568(8) . ?
Ho5 O13 2.242(8) . ?
Ho5 O26 2.280(9) . ?
Ho5 N9 2.533(10) . ?
Ho5 O30 2.321(8) . ?
Ho1 O18 2.304(9) . ?
Ho1 O7 2.403(7) . ?
Ho1 O19 2.350(8) . ?
Ho1 O21 2.526(8) . ?
Ho1 O20 2.322(9) . ?
Ho1 N6 2.491(10) . ?
Ho1 O1 2.235(7) . ?
Ho1 O17 2.295(10) . ?
O15 C34 1.313(12) . ?
O27 C63 1.260(13) . ?
O22 C50 1.273(12) . ?
O5 C10 1.400(12) . ?
O29 C68 1.259(14) . ?
O11 C25 1.311(13) . ?
O25 C58 1.267(15) . ?
O3 C7 1.281(13) . ?
O18 C40 1.253(17) . ?
O28 C65 1.302(13) . ?
O13 C28 1.431(12) . ?
O6 C11 1.379(13) . ?
O6 C14 1.381(12) . ?
O24 C55 1.244(13) . ?
O7 C16 1.310(13) . ?
O16 H16 0.8400 . ?
O16 N12 1.391(11) . ?
O14 C29 1.357(14) . ?
O14 C32 1.358(12) . ?
O23 C53 1.260(14) . ?
O19 C43 1.292(15) . ?
O21 C48 1.303(13) . ?
O10 C20 1.369(13) . ?
O10 C23 1.383(12) . ?
O26 C60 1.256(15) . ?
O9 C19 1.404(13) . ?
N10 N11 1.425(12) . ?
N10 C33 1.291(14) . ?
O12 H12 0.8400 . ?
O12 N9 1.389(12) . ?
N4 N5 1.401(12) . ?
N4 C15 1.285(14) . ?
N5 C16 1.277(14) . ?
N12 C35 1.278(14) . ?
N2 N1 1.417(12) . ?
N2 C7 1.300(15) . ?
N11 C34 1.310(13) . ?
N8 N7 1.413(12) . ?
N8 C25 1.273(14) . ?
N1 C6 1.281(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.474(14) . ?
N7 C24 1.302(14) . ?
O4 H4 0.8400 . ?
O4 N3 1.370(12) . ?
O2 C2 1.358(13) . ?
O2 C5 1.358(13) . ?
O20 C45 1.257(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.345(15) . ?
C22 C21 1.418(15) . ?
C20 C19 1.473(14) . ?
C20 C21 1.341(14) . ?
C29 C28 1.480(16) . ?
C29 C30 1.340(16) . ?
C24 H24 0.9500 . ?
C24 C23 1.418(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.349(16) . ?
C13 C12 1.430(15) . ?
N6 O8 1.380(12) . ?
N6 C17 1.275(15) . ?
C4 H4A 0.9500 . ?
C4 C3 1.418(16) . ?
C4 C5 1.376(16) . ?
O1 C1 1.430(12) . ?
O8 H8 0.8400 . ?
N9 C26 1.259(14) . ?
N3 C8 1.275(16) . ?
O30 C70 1.260(14) . ?
C11 C12 1.334(15) . ?
O17 C38 1.34(2) . ?
C34 C35 1.483(15) . ?
C26 C25 1.498(16) . ?
C26 C27 1.525(15) . ?
C7 C8 1.531(16) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C14 C15 1.443(15) . ?
C12 H12A 0.9500 . ?
C2 C1 1.479(16) . ?
C2 C3 1.340(16) . ?
C50 C51 1.488(16) . ?
C50 C49 1.418(16) . ?
C16 C17 1.467(15) . ?
C15 H15 0.9500 . ?
C17 C18 1.513(16) . ?
C35 C36 1.489(15) . ?
C21 H21 0.9500 . ?
C63 C64 1.378(16) . ?
C63 C62 1.516(17) . ?
C59 H59 0.9500 . ?
C59 C58 1.404(18) . ?
C59 C60 1.400(16) . ?
C55 C56 1.519(16) . ?
C55 C54 1.400(17) . ?
C33 H33 0.9500 . ?
C33 C32 1.419(16) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C48 C49 1.364(17) . ?
C48 C47 1.531(15) . ?
C49 H49 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C53 C54 1.392(18) . ?
C53 C52 1.544(17) . ?
C6 H6 0.9500 . ?
C6 C5 1.414(16) . ?
C3 H3 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.350(16) . ?
C31 C30 1.430(17) . ?
C64 H64 0.9500 . ?
C64 C65 1.407(17) . ?
C65 C66 1.518(16) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C30 H30 0.9500 . ?
C8 C9 1.491(17) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C58 C57 1.518(18) . ?
C60 C61 1.508(17) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C40 C41 1.467(19) . ?
C40 C39 1.39(2) . ?
C68 C69 1.418(19) . ?
C68 C67 1.481(18) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.392(19) . ?
C44 C43 1.373(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C54 H54 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.388(19) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C70 C71 1.547(19) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.527(19) . ?
C45 C46 1.548(19) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.43(2) . ?
C38 C37 1.55(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ho1 Ho2 Ho3 131.756(19) . . ?
O15 Ho2 Ho3 34.67(17) . . ?
O15 Ho2 Ho1 140.39(18) . . ?
O15 Ho2 O7 156.5(3) . . ?
O15 Ho2 O21 138.2(2) . . ?
O15 Ho2 N4 120.7(3) . . ?
O15 Ho2 N12 64.0(3) . . ?
O22 Ho2 Ho3 107.74(19) . . ?
O22 Ho2 Ho1 118.92(19) . . ?
O22 Ho2 O15 81.8(3) . . ?
O22 Ho2 O7 118.9(3) . . ?
O22 Ho2 O21 74.5(3) . . ?
O22 Ho2 N4 71.8(3) . . ?
O22 Ho2 N12 73.4(3) . . ?
O22 Ho2 O1 138.1(3) . . ?
O7 Ho2 Ho3 122.36(18) . . ?
O7 Ho2 Ho1 41.51(17) . . ?
O7 Ho2 O21 63.2(2) . . ?
O7 Ho2 N4 62.1(3) . . ?
O7 Ho2 N12 129.7(3) . . ?
O21 Ho2 Ho3 168.80(18) . . ?
O21 Ho2 Ho1 44.47(18) . . ?
O21 Ho2 N4 83.8(3) . . ?
O21 Ho2 N12 76.4(3) . . ?
O9 Ho2 Ho3 32.39(17) . . ?
O9 Ho2 Ho1 110.70(19) . . ?
O9 Ho2 O15 67.1(2) . . ?
O9 Ho2 O22 128.8(3) . . ?
O9 Ho2 O7 90.2(2) . . ?
O9 Ho2 O21 152.4(3) . . ?
O9 Ho2 N4 90.0(3) . . ?
O9 Ho2 N12 121.0(3) . . ?
O9 Ho2 O1 90.1(3) . . ?
N4 Ho2 Ho3 107.35(19) . . ?
N4 Ho2 Ho1 98.5(2) . . ?
N12 Ho2 Ho3 93.6(2) . . ?
N12 Ho2 Ho1 88.6(2) . . ?
N12 Ho2 N4 143.4(3) . . ?
O1 Ho2 Ho3 98.58(17) . . ?
O1 Ho2 Ho1 36.79(17) . . ?
O1 Ho2 O15 104.8(3) . . ?
O1 Ho2 O7 68.1(3) . . ?
O1 Ho2 O21 74.0(3) . . ?
O1 Ho2 N4 130.3(3) . . ?
O1 Ho2 N12 73.0(3) . . ?
Ho2 Ho3 Ho4 111.785(16) . . ?
O15 Ho3 Ho2 34.18(17) . . ?
O15 Ho3 Ho4 121.33(18) . . ?
O15 Ho3 O3 148.6(2) . . ?
O15 Ho3 N10 61.6(2) . . ?
O15 Ho3 N1 131.8(3) . . ?
O5 Ho3 Ho2 95.69(16) . . ?
O5 Ho3 Ho4 31.75(17) . . ?
O5 Ho3 O15 92.3(2) . . ?
O5 Ho3 O3 66.2(2) . . ?
O5 Ho3 O24 100.4(3) . . ?
O5 Ho3 O23 152.6(3) . . ?
O5 Ho3 O9 97.0(2) . . ?
O5 Ho3 N10 81.6(3) . . ?
O5 Ho3 N1 126.9(3) . . ?
O3 Ho3 Ho2 121.73(18) . . ?
O3 Ho3 Ho4 34.42(18) . . ?
O3 Ho3 N10 131.4(3) . . ?
O3 Ho3 N1 61.1(3) . . ?
O24 Ho3 Ho2 161.46(19) . . ?
O24 Ho3 Ho4 86.75(19) . . ?
O24 Ho3 O15 135.0(3) . . ?
O24 Ho3 O3 73.8(3) . . ?
O24 Ho3 O23 73.6(3) . . ?
O24 Ho3 N10 77.8(3) . . ?
O24 Ho3 N1 70.6(3) . . ?
O23 Ho3 Ho2 87.89(18) . . ?
O23 Ho3 Ho4 160.29(19) . . ?
O23 Ho3 O15 75.5(3) . . ?
O23 Ho3 O3 133.4(3) . . ?
O23 Ho3 N10 71.0(3) . . ?
O23 Ho3 N1 77.1(3) . . ?
O9 Ho3 Ho2 32.13(17) . . ?
O9 Ho3 Ho4 96.41(17) . . ?
O9 Ho3 O15 66.3(2) . . ?
O9 Ho3 O3 92.8(2) . . ?
O9 Ho3 O24 151.1(3) . . ?
O9 Ho3 O23 100.2(3) . . ?
O9 Ho3 N10 127.7(2) . . ?
O9 Ho3 N1 80.6(3) . . ?
N10 Ho3 Ho2 95.67(18) . . ?
N10 Ho3 Ho4 106.58(19) . . ?
N10 Ho3 N1 140.2(3) . . ?
N1 Ho3 Ho2 106.6(2) . . ?
N1 Ho3 Ho4 95.40(19) . . ?
Ho5 Ho4 Ho3 132.479(19) . . ?
O27 Ho4 Ho3 106.39(19) . . ?
O27 Ho4 Ho5 119.16(19) . . ?
O27 Ho4 O11 120.0(3) . . ?
O27 Ho4 O3 79.4(3) . . ?
O27 Ho4 O28 73.7(3) . . ?
O27 Ho4 O13 137.2(3) . . ?
O27 Ho4 N7 72.6(3) . . ?
O27 Ho4 N3 71.0(3) . . ?
O5 Ho4 Ho3 32.06(17) . . ?
O5 Ho4 Ho5 111.74(18) . . ?
O5 Ho4 O27 128.0(3) . . ?
O5 Ho4 O11 91.6(2) . . ?
O5 Ho4 O3 66.9(2) . . ?
O5 Ho4 O28 155.1(3) . . ?
O5 Ho4 O13 91.0(3) . . ?
O5 Ho4 N7 90.4(2) . . ?
O5 Ho4 N3 120.6(3) . . ?
O11 Ho4 Ho3 123.50(17) . . ?
O11 Ho4 Ho5 41.02(17) . . ?
O11 Ho4 O28 64.4(2) . . ?
O11 Ho4 N7 63.0(3) . . ?
O11 Ho4 N3 130.0(3) . . ?
O3 Ho4 Ho3 34.86(17) . . ?
O3 Ho4 Ho5 141.35(18) . . ?
O3 Ho4 O11 158.0(2) . . ?
O3 Ho4 O28 135.9(2) . . ?
O3 Ho4 N7 119.4(3) . . ?
O3 Ho4 N3 63.4(3) . . ?
O28 Ho4 Ho3 167.46(18) . . ?
O28 Ho4 Ho5 45.44(19) . . ?
O28 Ho4 N7 85.0(3) . . ?
O28 Ho4 N3 75.0(3) . . ?
O13 Ho4 Ho3 99.1(2) . . ?
O13 Ho4 Ho5 36.9(2) . . ?
O13 Ho4 O11 68.1(3) . . ?
O13 Ho4 O3 105.7(3) . . ?
O13 Ho4 O28 74.2(3) . . ?
O13 Ho4 N7 131.1(3) . . ?
O13 Ho4 N3 73.8(3) . . ?
N7 Ho4 Ho3 107.15(19) . . ?
N7 Ho4 Ho5 99.0(2) . . ?
N3 Ho4 Ho3 93.1(2) . . ?
N3 Ho4 Ho5 89.5(2) . . ?
N3 Ho4 N7 142.1(3) . . ?
O29 Ho5 Ho4 90.6(2) . . ?
O29 Ho5 O11 129.1(3) . . ?
O29 Ho5 O28 70.0(3) . . ?
O29 Ho5 N9 127.2(3) . . ?
O11 Ho5 Ho4 41.20(18) . . ?
O11 Ho5 O28 62.4(2) . . ?
O11 Ho5 N9 65.2(3) . . ?
O25 Ho5 Ho4 124.5(2) . . ?
O25 Ho5 O29 74.9(3) . . ?
O25 Ho5 O11 139.0(3) . . ?
O25 Ho5 O28 141.4(3) . . ?
O25 Ho5 N9 132.0(3) . . ?
O25 Ho5 O30 81.8(3) . . ?
O28 Ho5 Ho4 42.39(16) . . ?
O13 Ho5 Ho4 38.0(2) . . ?
O13 Ho5 O29 80.4(3) . . ?
O13 Ho5 O11 69.1(3) . . ?
O13 Ho5 O25 86.5(3) . . ?
O13 Ho5 O28 72.4(3) . . ?
O13 Ho5 O26 104.6(3) . . ?
O13 Ho5 N9 134.1(3) . . ?
O13 Ho5 O30 153.5(3) . . ?
O26 Ho5 Ho4 113.4(2) . . ?
O26 Ho5 O29 147.3(3) . . ?
O26 Ho5 O11 81.3(3) . . ?
O26 Ho5 O25 73.3(3) . . ?
O26 Ho5 O28 142.5(3) . . ?
O26 Ho5 N9 72.3(3) . . ?
O26 Ho5 O30 94.7(3) . . ?
N9 Ho5 Ho4 99.6(2) . . ?
N9 Ho5 O28 83.5(3) . . ?
O30 Ho5 Ho4 145.2(2) . . ?
O30 Ho5 O29 73.6(3) . . ?
O30 Ho5 O11 132.8(3) . . ?
O30 Ho5 O28 102.8(3) . . ?
O30 Ho5 N9 68.8(3) . . ?
O18 Ho1 Ho2 123.9(3) . . ?
O18 Ho1 O7 139.0(3) . . ?
O18 Ho1 O19 81.6(3) . . ?
O18 Ho1 O21 141.8(3) . . ?
O18 Ho1 O20 76.0(3) . . ?
O18 Ho1 N6 131.1(3) . . ?
O7 Ho1 Ho2 41.74(18) . . ?
O7 Ho1 O21 62.0(3) . . ?
O7 Ho1 N6 64.6(3) . . ?
O19 Ho1 Ho2 146.6(2) . . ?
O19 Ho1 O7 132.3(3) . . ?
O19 Ho1 O21 104.2(3) . . ?
O19 Ho1 N6 68.8(3) . . ?
O21 Ho1 Ho2 42.49(16) . . ?
O20 Ho1 Ho2 91.5(2) . . ?
O20 Ho1 O7 129.6(3) . . ?
O20 Ho1 O19 73.0(3) . . ?
O20 Ho1 O21 70.1(3) . . ?
O20 Ho1 N6 126.6(3) . . ?
N6 Ho1 Ho2 100.4(2) . . ?
N6 Ho1 O21 84.5(3) . . ?
O1 Ho1 Ho2 38.01(19) . . ?
O1 Ho1 O18 85.9(3) . . ?
O1 Ho1 O7 69.3(2) . . ?
O1 Ho1 O19 155.1(3) . . ?
O1 Ho1 O21 73.2(3) . . ?
O1 Ho1 O20 83.2(3) . . ?
O1 Ho1 N6 133.9(3) . . ?
O1 Ho1 O17 103.6(3) . . ?
O17 Ho1 Ho2 113.8(3) . . ?
O17 Ho1 O18 72.5(3) . . ?
O17 Ho1 O7 81.9(3) . . ?
O17 Ho1 O19 93.1(4) . . ?
O17 Ho1 O21 142.8(3) . . ?
O17 Ho1 O20 147.1(3) . . ?
O17 Ho1 N6 71.3(3) . . ?
Ho2 O15 Ho3 111.2(3) . . ?
C34 O15 Ho2 124.3(6) . . ?
C34 O15 Ho3 117.9(6) . . ?
C63 O27 Ho4 138.0(8) . . ?
C50 O22 Ho2 137.3(8) . . ?
Ho4 O5 Ho3 116.2(3) . . ?
C10 O5 Ho3 123.8(6) . . ?
C10 O5 Ho4 119.9(6) . . ?
C68 O29 Ho5 135.3(9) . . ?
Ho5 O11 Ho4 97.8(3) . . ?
C25 O11 Ho4 116.2(7) . . ?
C25 O11 Ho5 117.8(7) . . ?
C58 O25 Ho5 137.6(9) . . ?
Ho4 O3 Ho3 110.7(3) . . ?
C7 O3 Ho3 118.8(7) . . ?
C7 O3 Ho4 125.8(7) . . ?
C40 O18 Ho1 138.4(10) . . ?
Ho4 O28 Ho5 92.2(2) . . ?
C65 O28 Ho4 132.3(8) . . ?
C65 O28 Ho5 135.4(8) . . ?
Ho5 O13 Ho4 105.1(3) . . ?
C28 O13 Ho4 127.9(7) . . ?
C28 O13 Ho5 123.8(7) . . ?
C11 O6 C14 106.4(8) . . ?
C55 O24 Ho3 136.5(8) . . ?
Ho1 O7 Ho2 96.7(3) . . ?
C16 O7 Ho2 116.9(7) . . ?
C16 O7 Ho1 117.4(6) . . ?
N12 O16 H16 109.5 . . ?
C29 O14 C32 107.1(9) . . ?
C53 O23 Ho3 135.9(8) . . ?
C43 O19 Ho1 135.4(9) . . ?
Ho2 O21 Ho1 93.0(2) . . ?
C48 O21 Ho2 130.4(7) . . ?
C48 O21 Ho1 135.9(7) . . ?
C20 O10 C23 105.3(8) . . ?
C60 O26 Ho5 137.0(8) . . ?
Ho2 O9 Ho3 115.5(3) . . ?
C19 O9 Ho2 120.1(6) . . ?
C19 O9 Ho3 124.3(6) . . ?
N11 N10 Ho3 109.1(6) . . ?
C33 N10 Ho3 137.5(7) . . ?
C33 N10 N11 111.7(9) . . ?
N9 O12 H12 109.5 . . ?
N5 N4 Ho2 114.4(6) . . ?
C15 N4 Ho2 132.1(8) . . ?
C15 N4 N5 110.9(9) . . ?
C16 N5 N4 111.6(9) . . ?
O16 N12 Ho2 125.7(6) . . ?
C35 N12 Ho2 120.7(7) . . ?
C35 N12 O16 113.5(9) . . ?
C7 N2 N1 110.7(9) . . ?
C34 N11 N10 111.8(8) . . ?
C25 N8 N7 111.1(9) . . ?
N2 N1 Ho3 110.3(6) . . ?
C6 N1 Ho3 133.6(8) . . ?
C6 N1 N2 112.7(9) . . ?
O5 C10 H10A 109.0 . . ?
O5 C10 H10B 109.0 . . ?
O5 C10 C11 113.0(9) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
N8 N7 Ho4 113.9(6) . . ?
C24 N7 Ho4 131.7(7) . . ?
C24 N7 N8 110.8(9) . . ?
N3 O4 H4 109.5 . . ?
C2 O2 C5 107.7(9) . . ?
C45 O20 Ho1 134.7(10) . . ?
C23 C22 H22 126.1 . . ?
C23 C22 C21 107.9(10) . . ?
C21 C22 H22 126.1 . . ?
O10 C20 C19 113.0(9) . . ?
C21 C20 O10 111.8(10) . . ?
C21 C20 C19 135.2(11) . . ?
O14 C29 C28 114.7(10) . . ?
C30 C29 O14 110.5(11) . . ?
C30 C29 C28 134.5(12) . . ?
N7 C24 H24 117.9 . . ?
N7 C24 C23 124.3(11) . . ?
C23 C24 H24 117.9 . . ?
O13 C28 C29 112.3(9) . . ?
O13 C28 H28A 109.1 . . ?
O13 C28 H28B 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C14 C13 H13 126.3 . . ?
C14 C13 C12 107.5(10) . . ?
C12 C13 H13 126.3 . . ?
O8 N6 Ho1 123.6(7) . . ?
C17 N6 Ho1 119.8(8) . . ?
C17 N6 O8 116.4(10) . . ?
C3 C4 H4A 127.7 . . ?
C5 C4 H4A 127.7 . . ?
C5 C4 C3 104.5(11) . . ?
Ho1 O1 Ho2 105.2(3) . . ?
C1 O1 Ho2 127.4(7) . . ?
C1 O1 Ho1 124.3(7) . . ?
N6 O8 H8 109.5 . . ?
O12 N9 Ho5 122.9(7) . . ?
C26 N9 Ho5 119.2(8) . . ?
C26 N9 O12 117.3(10) . . ?
O4 N3 Ho4 126.9(7) . . ?
C8 N3 Ho4 120.1(8) . . ?
C8 N3 O4 112.1(10) . . ?
O10 C23 C24 118.1(10) . . ?
C22 C23 O10 109.6(10) . . ?
C22 C23 C24 132.2(10) . . ?
C70 O30 Ho5 134.4(9) . . ?
O6 C11 C10 113.5(9) . . ?
C12 C11 O6 110.6(10) . . ?
C12 C11 C10 135.6(11) . . ?
C38 O17 Ho1 134.9(10) . . ?
O15 C34 C35 118.5(10) . . ?
N11 C34 O15 125.1(9) . . ?
N11 C34 C35 116.4(9) . . ?
N9 C26 C25 113.3(11) . . ?
N9 C26 C27 125.0(11) . . ?
C25 C26 C27 121.3(11) . . ?
O3 C7 N2 128.0(11) . . ?
O3 C7 C8 116.8(11) . . ?
N2 C7 C8 115.2(10) . . ?
O9 C19 C20 112.2(9) . . ?
O9 C19 H19A 109.2 . . ?
O9 C19 H19B 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
O6 C14 C15 117.1(10) . . ?
C13 C14 O6 109.1(10) . . ?
C13 C14 C15 133.7(11) . . ?
C13 C12 H12A 126.8 . . ?
C11 C12 C13 106.3(10) . . ?
C11 C12 H12A 126.8 . . ?
O2 C2 C1 115.0(11) . . ?
C3 C2 O2 109.1(11) . . ?
C3 C2 C1 135.5(12) . . ?
O11 C25 C26 117.0(10) . . ?
N8 C25 O11 128.2(11) . . ?
N8 C25 C26 114.3(10) . . ?
O22 C50 C51 116.6(10) . . ?
O22 C50 C49 123.8(11) . . ?
C49 C50 C51 119.6(10) . . ?
O7 C16 C17 115.8(11) . . ?
N5 C16 O7 127.4(11) . . ?
N5 C16 C17 116.6(11) . . ?
N4 C15 C14 124.2(10) . . ?
N4 C15 H15 117.9 . . ?
C14 C15 H15 117.9 . . ?
N6 C17 C16 114.0(10) . . ?
N6 C17 C18 123.0(11) . . ?
C16 C17 C18 122.8(11) . . ?
N12 C35 C34 112.3(10) . . ?
N12 C35 C36 126.2(11) . . ?
C34 C35 C36 121.3(11) . . ?
C22 C21 H21 127.3 . . ?
C20 C21 C22 105.4(11) . . ?
C20 C21 H21 127.3 . . ?
O27 C63 C64 125.2(12) . . ?
O27 C63 C62 115.8(11) . . ?
C64 C63 C62 119.0(11) . . ?
C58 C59 H59 117.8 . . ?
C60 C59 H59 117.8 . . ?
C60 C59 C58 124.5(13) . . ?
O24 C55 C56 116.2(11) . . ?
O24 C55 C54 125.2(11) . . ?
C54 C55 C56 118.7(11) . . ?
N10 C33 H33 117.9 . . ?
N10 C33 C32 124.1(11) . . ?
C32 C33 H33 117.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O21 C48 C49 126.3(11) . . ?
O21 C48 C47 115.1(11) . . ?
C49 C48 C47 118.5(11) . . ?
C50 C49 H49 116.7 . . ?
C48 C49 C50 126.6(11) . . ?
C48 C49 H49 116.7 . . ?
O1 C1 C2 113.5(10) . . ?
O1 C1 H1A 108.9 . . ?
O1 C1 H1B 108.9 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
O23 C53 C54 125.1(12) . . ?
O23 C53 C52 115.4(11) . . ?
C54 C53 C52 119.6(11) . . ?
N1 C6 H6 118.0 . . ?
N1 C6 C5 124.1(11) . . ?
C5 C6 H6 118.0 . . ?
C4 C3 H3 125.7 . . ?
C2 C3 C4 108.6(11) . . ?
C2 C3 H3 125.7 . . ?
C32 C31 H31 126.8 . . ?
C32 C31 C30 106.3(11) . . ?
C30 C31 H31 126.8 . . ?
C63 C64 H64 116.9 . . ?
C63 C64 C65 126.3(12) . . ?
C65 C64 H64 116.9 . . ?
O14 C32 C33 117.0(10) . . ?
C31 C32 O14 109.9(10) . . ?
C31 C32 C33 133.1(11) . . ?
O28 C65 C64 124.1(11) . . ?
O28 C65 C66 115.3(11) . . ?
C64 C65 C66 120.5(11) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O2 C5 C4 110.0(11) . . ?
O2 C5 C6 118.0(11) . . ?
C4 C5 C6 132.0(11) . . ?
C29 C30 C31 106.2(11) . . ?
C29 C30 H30 126.9 . . ?
C31 C30 H30 126.9 . . ?
N3 C8 C7 111.6(11) . . ?
N3 C8 C9 126.9(12) . . ?
C9 C8 C7 121.2(12) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O25 C58 C59 122.6(12) . . ?
O25 C58 C57 117.5(13) . . ?
C59 C58 C57 119.9(13) . . ?
O26 C60 C59 124.0(12) . . ?
O26 C60 C61 118.5(11) . . ?
C59 C60 C61 117.5(13) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O18 C40 C41 116.1(16) . . ?
O18 C40 C39 123.0(15) . . ?
C39 C40 C41 120.5(16) . . ?
O29 C68 C69 121.9(13) . . ?
O29 C68 C67 118.0(13) . . ?
C69 C68 C67 119.9(12) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C45 C44 H44 117.7 . . ?
C43 C44 H44 117.7 . . ?
C43 C44 C45 124.6(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C55 C54 H54 118.3 . . ?
C53 C54 C55 123.4(12) . . ?
C53 C54 H54 118.3 . . ?
C68 C69 H69 117.1 . . ?
C70 C69 C68 125.7(13) . . ?
C70 C69 H69 117.1 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O30 C70 C69 125.6(13) . . ?
O30 C70 C71 116.4(13) . . ?
C69 C70 C71 117.9(12) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
O20 C45 C44 126.2(14) . . ?
O20 C45 C46 115.1(14) . . ?
C44 C45 C46 118.7(13) . . ?
O19 C43 C44 123.9(13) . . ?
O19 C43 C42 116.9(14) . . ?
C44 C43 C42 119.2(13) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C39 H39 117.0 . . ?
C40 C39 C38 126.1(19) . . ?
C38 C39 H39 117.0 . . ?
O17 C38 C39 119.6(18) . . ?
O17 C38 C37 116.1(15) . . ?
C39 C38 C37 124.3(18) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho2 O15 C34 N11 176.8(8) . . . . ?
Ho2 O15 C34 C35 -6.0(13) . . . . ?
Ho2 O22 C50 C51 173.8(7) . . . . ?
Ho2 O22 C50 C49 -5.8(17) . . . . ?
Ho2 O7 C16 N5 -26.9(14) . . . . ?
Ho2 O7 C16 C17 148.6(8) . . . . ?
Ho2 O21 C48 C49 7.1(16) . . . . ?
Ho2 O21 C48 C47 -168.7(7) . . . . ?
Ho2 O9 C19 C20 -79.1(10) . . . . ?
Ho2 N4 N5 C16 16.4(11) . . . . ?
Ho2 N4 C15 C14 -22.0(16) . . . . ?
Ho2 N12 C35 C34 1.4(13) . . . . ?
Ho2 N12 C35 C36 176.9(9) . . . . ?
Ho2 O1 C1 C2 99.0(11) . . . . ?
Ho3 O15 C34 N11 -34.4(14) . . . . ?
Ho3 O15 C34 C35 142.8(8) . . . . ?
Ho3 O5 C10 C11 105.0(8) . . . . ?
Ho3 O3 C7 N2 -32.0(16) . . . . ?
Ho3 O3 C7 C8 147.4(8) . . . . ?
Ho3 O24 C55 C56 174.5(8) . . . . ?
Ho3 O24 C55 C54 -5(2) . . . . ?
Ho3 O23 C53 C54 4(2) . . . . ?
Ho3 O23 C53 C52 -176.9(8) . . . . ?
Ho3 O9 C19 C20 104.4(9) . . . . ?
Ho3 N10 N11 C34 24.8(10) . . . . ?
Ho3 N10 C33 C32 -17.7(19) . . . . ?
Ho3 N1 C6 C5 -28(2) . . . . ?
Ho4 O27 C63 C64 -6.5(19) . . . . ?
Ho4 O27 C63 C62 171.9(7) . . . . ?
Ho4 O5 C10 C11 -79.6(9) . . . . ?
Ho4 O11 C25 N8 -24.2(15) . . . . ?
Ho4 O11 C25 C26 147.6(8) . . . . ?
Ho4 O3 C7 N2 174.4(9) . . . . ?
Ho4 O3 C7 C8 -6.2(14) . . . . ?
Ho4 O28 C65 C64 5.5(17) . . . . ?
Ho4 O28 C65 C66 -177.1(8) . . . . ?
Ho4 O13 C28 C29 99.3(11) . . . . ?
Ho4 N7 C24 C23 -26.6(15) . . . . ?
Ho4 N3 C8 C7 15.2(14) . . . . ?
Ho4 N3 C8 C9 -170.3(11) . . . . ?
Ho5 O29 C68 C69 21(2) . . . . ?
Ho5 O29 C68 C67 -163.8(10) . . . . ?
Ho5 O11 C25 N8 -139.7(10) . . . . ?
Ho5 O11 C25 C26 32.1(13) . . . . ?
Ho5 O25 C58 C59 -7(2) . . . . ?
Ho5 O25 C58 C57 170.4(10) . . . . ?
Ho5 O28 C65 C64 179.7(8) . . . . ?
Ho5 O28 C65 C66 -2.9(15) . . . . ?
Ho5 O13 C28 C29 -104.0(10) . . . . ?
Ho5 O26 C60 C59 8(2) . . . . ?
Ho5 O26 C60 C61 -171.6(9) . . . . ?
Ho5 N9 C26 C25 10.3(13) . . . . ?
Ho5 N9 C26 C27 -176.2(9) . . . . ?
Ho5 O30 C70 C69 -5(2) . . . . ?
Ho5 O30 C70 C71 177.4(9) . . . . ?
Ho1 O18 C40 C41 169.1(10) . . . . ?
Ho1 O18 C40 C39 -3(3) . . . . ?
Ho1 O7 C16 N5 -141.3(10) . . . . ?
Ho1 O7 C16 C17 34.3(12) . . . . ?
Ho1 O19 C43 C44 -4(2) . . . . ?
Ho1 O19 C43 C42 177.3(10) . . . . ?
Ho1 O21 C48 C49 175.0(8) . . . . ?
Ho1 O21 C48 C47 -0.7(14) . . . . ?
Ho1 O20 C45 C44 15(2) . . . . ?
Ho1 O20 C45 C46 -168.1(10) . . . . ?
Ho1 N6 C17 C16 7.7(14) . . . . ?
Ho1 N6 C17 C18 -176.5(10) . . . . ?
Ho1 O1 C1 C2 -103.9(10) . . . . ?
Ho1 O17 C38 C39 28(2) . . . . ?
Ho1 O17 C38 C37 -153.3(12) . . . . ?
O15 C34 C35 N12 2.6(15) . . . . ?
O15 C34 C35 C36 -173.1(10) . . . . ?
O27 C63 C64 C65 3(2) . . . . ?
O22 C50 C49 C48 -3.8(18) . . . . ?
O5 C10 C11 O6 -44.9(12) . . . . ?
O5 C10 C11 C12 128.1(13) . . . . ?
O29 C68 C69 C70 -3(3) . . . . ?
O3 C7 C8 N3 -6.8(16) . . . . ?
O3 C7 C8 C9 178.4(12) . . . . ?
O18 C40 C39 C38 -7(3) . . . . ?
O6 C11 C12 C13 0.8(12) . . . . ?
O6 C14 C15 N4 -10.3(16) . . . . ?
O24 C55 C54 C53 0(2) . . . . ?
O7 C16 C17 N6 -27.4(15) . . . . ?
O7 C16 C17 C18 156.7(12) . . . . ?
O16 N12 C35 C34 -177.2(9) . . . . ?
O16 N12 C35 C36 -1.8(17) . . . . ?
O14 C29 C28 O13 -59.3(15) . . . . ?
O14 C29 C30 C31 0.6(16) . . . . ?
O23 C53 C54 C55 0(2) . . . . ?
O21 C48 C49 C50 2.5(19) . . . . ?
O10 C20 C19 O9 -46.7(12) . . . . ?
O10 C20 C21 C22 2.1(12) . . . . ?
N10 N11 C34 O15 2.0(15) . . . . ?
N10 N11 C34 C35 -175.2(9) . . . . ?
N10 C33 C32 O14 -5.7(18) . . . . ?
N10 C33 C32 C31 173.3(14) . . . . ?
O12 N9 C26 C25 -178.2(10) . . . . ?
O12 N9 C26 C27 -4.7(18) . . . . ?
N4 N5 C16 O7 5.6(16) . . . . ?
N4 N5 C16 C17 -170.0(9) . . . . ?
N5 N4 C15 C14 177.7(10) . . . . ?
N5 C16 C17 N6 148.6(11) . . . . ?
N5 C16 C17 C18 -27.2(17) . . . . ?
N2 N1 C6 C5 175.9(11) . . . . ?
N2 C7 C8 N3 172.7(11) . . . . ?
N2 C7 C8 C9 -2.1(18) . . . . ?
N11 N10 C33 C32 179.6(10) . . . . ?
N11 C34 C35 N12 -179.9(10) . . . . ?
N11 C34 C35 C36 4.3(16) . . . . ?
N8 N7 C24 C23 176.8(9) . . . . ?
N1 N2 C7 O3 3.6(17) . . . . ?
N1 N2 C7 C8 -175.8(9) . . . . ?
N1 C6 C5 O2 -5(2) . . . . ?
N1 C6 C5 C4 174.3(14) . . . . ?
C10 C11 C12 C13 -172.3(11) . . . . ?
N7 N8 C25 O11 2.1(16) . . . . ?
N7 N8 C25 C26 -169.9(9) . . . . ?
N7 C24 C23 O10 -7.3(16) . . . . ?
N7 C24 C23 C22 177.4(11) . . . . ?
O4 N3 C8 C7 -174.4(10) . . . . ?
O4 N3 C8 C9 0.0(19) . . . . ?
O2 C2 C1 O1 -56.3(14) . . . . ?
O2 C2 C3 C4 -2.8(15) . . . . ?
C20 O10 C23 C22 1.6(11) . . . . ?
C20 O10 C23 C24 -174.7(9) . . . . ?
C29 O14 C32 C33 178.1(10) . . . . ?
C29 O14 C32 C31 -1.1(14) . . . . ?
C28 C29 C30 C31 174.4(14) . . . . ?
C13 C14 C15 N4 173.8(12) . . . . ?
O8 N6 C17 C16 -177.8(10) . . . . ?
O8 N6 C17 C18 -2.0(18) . . . . ?
N9 C26 C25 O11 -27.9(15) . . . . ?
N9 C26 C25 N8 145.1(11) . . . . ?
C23 O10 C20 C19 176.3(9) . . . . ?
C23 O10 C20 C21 -2.3(12) . . . . ?
C23 C22 C21 C20 -1.0(12) . . . . ?
C11 O6 C14 C13 1.1(12) . . . . ?
C11 O6 C14 C15 -175.8(9) . . . . ?
C7 N2 N1 Ho3 20.8(10) . . . . ?
C7 N2 N1 C6 -177.2(11) . . . . ?
C19 C20 C21 C22 -176.1(12) . . . . ?
C14 O6 C11 C10 173.6(8) . . . . ?
C14 O6 C11 C12 -1.2(12) . . . . ?
C14 C13 C12 C11 -0.2(13) . . . . ?
C12 C13 C14 O6 -0.6(13) . . . . ?
C12 C13 C14 C15 175.6(12) . . . . ?
C2 O2 C5 C4 -1.9(13) . . . . ?
C2 O2 C5 C6 177.5(11) . . . . ?
C25 N8 N7 Ho4 19.0(11) . . . . ?
C25 N8 N7 C24 -180.0(9) . . . . ?
C15 N4 N5 C16 -179.6(10) . . . . ?
C21 C22 C23 O10 -0.4(12) . . . . ?
C21 C22 C23 C24 175.2(11) . . . . ?
C21 C20 C19 O9 131.5(13) . . . . ?
C63 C64 C65 O28 -3(2) . . . . ?
C63 C64 C65 C66 179.6(12) . . . . ?
C33 N10 N11 C34 -167.5(10) . . . . ?
C51 C50 C49 C48 176.6(11) . . . . ?
C1 C2 C3 C4 170.2(13) . . . . ?
C3 C4 C5 O2 0.2(14) . . . . ?
C3 C4 C5 C6 -179.0(14) . . . . ?
C3 C2 C1 O1 131.0(15) . . . . ?
C32 O14 C29 C28 -174.8(10) . . . . ?
C32 O14 C29 C30 0.3(14) . . . . ?
C32 C31 C30 C29 -1.2(16) . . . . ?
C27 C26 C25 O11 158.3(10) . . . . ?
C27 C26 C25 N8 -28.7(16) . . . . ?
C62 C63 C64 C65 -175.0(11) . . . . ?
C5 O2 C2 C1 -171.7(10) . . . . ?
C5 O2 C2 C3 2.9(13) . . . . ?
C5 C4 C3 C2 1.6(15) . . . . ?
C30 C29 C28 O13 127.1(16) . . . . ?
C30 C31 C32 O14 1.4(15) . . . . ?
C30 C31 C32 C33 -177.6(13) . . . . ?
C47 C48 C49 C50 178.1(11) . . . . ?
C58 C59 C60 O26 1(2) . . . . ?
C58 C59 C60 C61 -179.7(13) . . . . ?
C60 C59 C58 O25 -1(2) . . . . ?
C60 C59 C58 C57 -178.6(13) . . . . ?
C56 C55 C54 C53 -179.2(13) . . . . ?
C40 C39 C38 O17 -5(3) . . . . ?
C40 C39 C38 C37 176.8(17) . . . . ?
C68 C69 C70 O30 -5(3) . . . . ?
C68 C69 C70 C71 172.7(15) . . . . ?
C52 C53 C54 C55 -178.6(12) . . . . ?
C67 C68 C69 C70 -178.0(15) . . . . ?
C41 C40 C39 C38 -178.8(16) . . . . ?
C45 C44 C43 O19 -7(3) . . . . ?
C45 C44 C43 C42 172.1(15) . . . . ?
C43 C44 C45 O20 1(3) . . . . ?
C43 C44 C45 C46 -175.7(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
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# 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 1993424'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-10-04
_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         'C71 H85 N12 O30 Tb5, 3[CH4O]'
_chemical_formula_sum            'C74 H97 N12 O33 Tb5'
_chemical_formula_weight         2477.27
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.5063(8)
_cell_length_b                   15.7926(7)
_cell_length_c                   20.4639(11)
_cell_angle_alpha                86.282(2)
_cell_angle_beta                 74.652(3)
_cell_angle_gamma                89.702(3)
_cell_volume                     4511.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.649
_shelx_estimated_absorpt_T_min   0.438
_exptl_absorpt_coefficient_mu    3.949
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1023 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.6988.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            96268
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                12563
_reflns_number_total             17712
_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       'Bruker APEX2'
_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 2008)'
_refine_diff_density_max         1.893
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         17712
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.041
_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)+(0.0485P)²+8.9433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C66) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C28(H28A,H28B), C1(H1A,H1B), C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C54(H54), C3(H3), C12(H12A), C30(H30), C59(H59), C44(H44), C49(H49),
  C4(H4A), C21(H21), C33(H33), C6(H6), C15(H15), C13(H13), C24(H24), C69(H69),
 C22(H22), C39(H39), C64(H64)
3.c Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C56(H56A,H56B,H56C), C36(H36A,H36B,H36C), C47(H47A,H47B,
 H47C), C42(H42A,H42B,H42C), C9(H9A,H9B,H9C), C61(H61A,H61B,H61C), C52(H52A,
 H52B,H52C), C18(H18A,H18B,H18C), C41(H41A,H41B,H41C), C46(H46A,H46B,H46C),
 C71(H71A,H71B,H71C), C27(H27A,H27B,H27C), C51(H51A,H51B,H51C), C62(H62A,H62B,
 H62C), C67(H67A,H67B,H67C), C37(H37A,H37B,H37C), C66(H66A,H66B,H66C)
3.d Idealised tetrahedral OH refined as rotating group:
 O12(H12), O16(H16), O4(H4), O8(H8)
;
_atom_sites_solution_hydrogens   geom
_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
Tb4 Tb 0.31395(2) -0.07598(2) 0.71544(2) 0.03583(9) Uani 1 1 d . . . . .
Tb2 Tb 0.46592(2) 0.25800(2) 0.81580(2) 0.03508(8) Uani 1 1 d . . . . .
Tb3 Tb 0.32342(3) 0.17013(2) 0.69700(2) 0.03566(9) Uani 1 1 d . . . . .
Tb1 Tb 0.67474(3) 0.39650(2) 0.77772(2) 0.03897(9) Uani 1 1 d . . . . .
Tb5 Tb 0.11555(3) -0.22603(2) 0.75361(2) 0.03953(9) Uani 1 1 d . . . . .
O11 O 0.2124(3) -0.1551(3) 0.8135(2) 0.0377(10) Uani 1 1 d . . . . .
O22 O 0.3742(3) 0.2415(3) 0.9270(2) 0.0433(11) Uani 1 1 d . . . . .
O9 O 0.4667(3) 0.1787(3) 0.7262(2) 0.0372(10) Uani 1 1 d . . . . .
O13 O 0.2718(3) 0.0487(3) 0.7660(2) 0.0354(10) Uani 1 1 d . . . . .
O7 O 0.3150(3) 0.2512(3) 0.7930(2) 0.0364(10) Uani 1 1 d . . . . .
O27 O 0.0046(4) -0.1599(3) 0.8383(3) 0.0554(14) Uani 1 1 d . . . . .
O29 O 0.1561(4) -0.2660(3) 0.6415(3) 0.0527(13) Uani 1 1 d . . . . .
O18 O 0.5758(4) 0.5114(3) 0.8156(2) 0.0479(13) Uani 1 1 d . . . . .
O1 O 0.5460(4) 0.3650(3) 0.7409(2) 0.0391(11) Uani 1 1 d . . . . .
O25 O 0.4665(3) -0.1237(3) 0.6664(2) 0.0438(12) Uani 1 1 d . . . . .
O23 O 0.3023(4) 0.3087(3) 0.6598(2) 0.0431(11) Uani 1 1 d . . . . .
O20 O 0.7147(4) 0.4986(3) 0.6880(3) 0.0575(15) Uani 1 1 d . . . . .
O21 O 0.5393(3) 0.3481(3) 0.8817(2) 0.0384(11) Uani 1 1 d . . . . .
O15 O 0.6383(3) 0.2467(3) 0.7976(2) 0.0372(10) Uani 1 1 d . . . . .
N1 N 0.4414(5) 0.1809(4) 0.5683(3) 0.0433(14) Uani 1 1 d . . . . .
O19 O 0.8075(4) 0.3473(3) 0.6992(3) 0.0531(13) Uani 1 1 d . . . . .
O28 O -0.0250(4) -0.2220(4) 0.7220(3) 0.0662(17) Uani 1 1 d . . . . .
O12 O 0.0869(5) -0.3771(3) 0.8894(3) 0.0639(16) Uani 1 1 d . . . . .
H12 H 0.067038 -0.400951 0.860112 0.096 Uiso 1 1 calc GR . . . .
O14 O 0.3512(3) 0.0714(3) 0.8724(2) 0.0360(10) Uani 1 1 d . . . . .
O26 O 0.2983(3) -0.2284(3) 0.7054(2) 0.0406(11) Uani 1 1 d . . . . .
O24 O 0.2326(4) 0.1642(3) 0.6188(2) 0.0428(11) Uani 1 1 d . . . . .
O10 O 0.5044(3) 0.0093(3) 0.7499(2) 0.0413(11) Uani 1 1 d . . . . .
O2 O 0.5005(4) 0.3223(3) 0.6182(2) 0.0428(11) Uani 1 1 d . . . . .
N9 N 0.1373(4) -0.3033(3) 0.8598(3) 0.0462(15) Uani 1 1 d . . . . .
O17 O 0.7656(4) 0.4896(3) 0.8224(3) 0.0579(15) Uani 1 1 d . . . . .
N12 N 0.7743(4) 0.3130(3) 0.8433(3) 0.0414(13) Uani 1 1 d . . . . .
O16 O 0.8531(4) 0.3460(3) 0.8602(3) 0.0630(16) Uani 1 1 d . . . . .
H16 H 0.853870 0.399157 0.854135 0.094 Uiso 1 1 calc GR . . . .
O6 O 0.0966(3) 0.0786(3) 0.7195(2) 0.0404(11) Uani 1 1 d . . . . .
O30 O 0.0791(4) -0.3730(3) 0.7572(3) 0.0505(13) Uani 1 1 d . . . . .
N8 N 0.3377(5) -0.1935(4) 0.8600(3) 0.0437(14) Uani 1 1 d . . . . .
N2 N 0.4242(4) 0.1110(4) 0.5332(3) 0.0422(14) Uani 1 1 d . . . . .
N4 N 0.1507(4) 0.2259(3) 0.7691(3) 0.0400(13) Uani 1 1 d . . . . .
O4 O 0.2933(4) -0.1583(3) 0.5592(3) 0.0530(13) Uani 1 1 d . . . . .
H4 H 0.257763 -0.189969 0.590167 0.080 Uiso 1 1 calc GR . . . .
O8 O 0.3810(4) 0.4660(3) 0.8611(3) 0.0592(15) Uani 1 1 d . . . . .
H8 H 0.440760 0.471066 0.852096 0.089 Uiso 1 1 calc GR . . . .
N10 N 0.5305(4) 0.1291(3) 0.8777(3) 0.0382(13) Uani 1 1 d . . . . .
N11 N 0.6216(4) 0.1428(3) 0.8858(3) 0.0407(13) Uani 1 1 d . . . . .
C34 C 0.6668(5) 0.2039(4) 0.8459(3) 0.0377(15) Uani 1 1 d . . . . .
N3 N 0.3248(4) -0.0894(3) 0.5878(3) 0.0412(14) Uani 1 1 d . . . . .
C57 C 0.6135(5) -0.1906(5) 0.6232(4) 0.0513(19) Uani 1 1 d . . . . .
H57A H 0.629263 -0.178985 0.573816 0.077 Uiso 1 1 calc GR . . . .
H57B H 0.639995 -0.245396 0.633751 0.077 Uiso 1 1 calc GR . . . .
H57C H 0.640978 -0.145690 0.643431 0.077 Uiso 1 1 calc GR . . . .
N5 N 0.1615(4) 0.2989(3) 0.8023(3) 0.0427(14) Uani 1 1 d . . . . .
C7 C 0.3885(5) 0.0473(4) 0.5749(3) 0.0386(15) Uani 1 1 d . . . . .
C50 C 0.3838(6) 0.2573(5) 0.9837(4) 0.0495(19) Uani 1 1 d . . . . .
N7 N 0.3876(4) -0.1277(3) 0.8153(3) 0.0418(14) Uani 1 1 d . . . . .
C25 C 0.2532(5) -0.2027(4) 0.8518(4) 0.0408(16) Uani 1 1 d . . . . .
C26 C 0.1994(6) -0.2783(4) 0.8885(4) 0.0427(17) Uani 1 1 d . . . . .
C31 C 0.3327(5) -0.0180(5) 0.9646(4) 0.0452(17) Uani 1 1 d . . . . .
H31 H 0.343791 -0.048633 1.003191 0.054 Uiso 1 1 calc R . . . .
C16 C 0.2458(5) 0.3054(4) 0.8105(3) 0.0390(16) Uani 1 1 d . . . . .
C56 C 0.1523(6) 0.1787(5) 0.5333(4) 0.058(2) Uani 1 1 d . . . . .
H56A H 0.189863 0.133839 0.508151 0.086 Uiso 1 1 calc GR . . . .
H56B H 0.140871 0.223818 0.501231 0.086 Uiso 1 1 calc GR . . . .
H56C H 0.090882 0.155121 0.560889 0.086 Uiso 1 1 calc GR . . . .
C17 C 0.2701(6) 0.3851(4) 0.8388(4) 0.0478(19) Uani 1 1 d . . . . .
C36 C 0.8100(5) 0.1780(5) 0.8992(4) 0.0476(18) Uani 1 1 d . . . . .
H36A H 0.878645 0.189361 0.880852 0.071 Uiso 1 1 calc GR . . . .
H36B H 0.796227 0.118403 0.894218 0.071 Uiso 1 1 calc GR . . . .
H36C H 0.790812 0.189389 0.947436 0.071 Uiso 1 1 calc GR . . . .
C32 C 0.3928(5) 0.0388(4) 0.9218(3) 0.0397(16) Uani 1 1 d . . . . .
C20 C 0.5774(5) 0.0664(4) 0.7246(4) 0.0423(17) Uani 1 1 d . . . . .
C2 C 0.5339(6) 0.4009(4) 0.6275(4) 0.0448(17) Uani 1 1 d . . . . .
C47 C 0.5900(6) 0.4164(5) 0.9676(4) 0.0493(18) Uani 1 1 d . . . . .
H47A H 0.654964 0.393810 0.956780 0.074 Uiso 1 1 calc GR . . . .
H47B H 0.567232 0.422284 1.016598 0.074 Uiso 1 1 calc GR . . . .
H47C H 0.590396 0.472088 0.943359 0.074 Uiso 1 1 calc GR . . . .
N6 N 0.3575(5) 0.3897(4) 0.8385(3) 0.0489(16) Uani 1 1 d . . . . .
C58 C 0.5067(5) -0.1930(4) 0.6516(3) 0.0420(16) Uani 1 1 d . . . . .
C23 C 0.5371(6) -0.0527(4) 0.7878(4) 0.0467(18) Uani 1 1 d . . . . .
C40 C 0.5944(7) 0.5893(5) 0.8191(3) 0.052(2) Uani 1 1 d . . . . .
C29 C 0.2644(5) 0.0303(4) 0.8845(3) 0.0331(14) Uani 1 1 d . . . . .
C10 C 0.1136(5) -0.0494(4) 0.6604(3) 0.0422(16) Uani 1 1 d . . . . .
H10A H 0.073274 -0.090014 0.644949 0.051 Uiso 1 1 calc R . . . .
H10B H 0.162336 -0.025816 0.619814 0.051 Uiso 1 1 calc R . . . .
C54 C 0.2223(6) 0.3037(5) 0.5751(4) 0.0490(18) Uani 1 1 d . . . . .
H54 H 0.198410 0.337804 0.543370 0.059 Uiso 1 1 calc R . . . .
C3 C 0.5768(6) 0.4408(5) 0.5670(4) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.605766 0.495653 0.559405 0.069 Uiso 1 1 calc R . . . .
C12 C -0.0371(6) 0.0458(5) 0.6935(4) 0.0496(19) Uani 1 1 d . . . . .
H12A H -0.082721 0.016123 0.677462 0.060 Uiso 1 1 calc R . . . .
C30 C 0.2501(5) -0.0228(4) 0.9406(3) 0.0414(16) Uani 1 1 d . . . . .
H30 H 0.194915 -0.057040 0.960396 0.050 Uiso 1 1 calc R . . . .
C59 C 0.4577(5) -0.2717(4) 0.6620(3) 0.0407(16) Uani 1 1 d . . . . .
H59 H 0.495628 -0.320317 0.649704 0.049 Uiso 1 1 calc R . . . .
C53 C 0.2705(5) 0.3436(4) 0.6145(4) 0.0442(17) Uani 1 1 d . . . . .
C28 C 0.2119(5) 0.0505(4) 0.8332(3) 0.0374(15) Uani 1 1 d . . . . .
H28A H 0.158766 0.009103 0.839547 0.045 Uiso 1 1 calc R . . . .
H28B H 0.183856 0.107643 0.839882 0.045 Uiso 1 1 calc R . . . .
C43 C 0.7866(7) 0.5141(5) 0.6381(4) 0.055(2) Uani 1 1 d . . . . .
C44 C 0.8622(6) 0.4597(5) 0.6163(4) 0.054(2) Uani 1 1 d . . . . .
H44 H 0.912818 0.478602 0.578348 0.065 Uiso 1 1 calc R . . . .
C5 C 0.5242(6) 0.3139(5) 0.5502(3) 0.0470(18) Uani 1 1 d . . . . .
C35 C 0.7551(5) 0.2344(4) 0.8611(3) 0.0395(16) Uani 1 1 d . . . . .
C8 C 0.3591(5) -0.0284(4) 0.5439(4) 0.0422(17) Uani 1 1 d . . . . .
C48 C 0.5244(5) 0.3564(4) 0.9460(4) 0.0437(17) Uani 1 1 d . . . . .
C49 C 0.4517(6) 0.3142(5) 0.9958(4) 0.054(2) Uani 1 1 d . . . . .
H49 H 0.447298 0.324586 1.041699 0.065 Uiso 1 1 calc R . . . .
C1 C 0.5117(6) 0.4242(4) 0.6975(3) 0.0415(17) Uani 1 1 d . . . . .
H1A H 0.540227 0.480705 0.698676 0.050 Uiso 1 1 calc R . . . .
H1B H 0.441539 0.428732 0.715153 0.050 Uiso 1 1 calc R . . . .
C4 C 0.5702(7) 0.3841(5) 0.5159(4) 0.060(2) Uani 1 1 d . . . . .
H4A H 0.593448 0.394049 0.468110 0.072 Uiso 1 1 calc R . . . .
C55 C 0.2064(6) 0.2149(5) 0.5791(4) 0.0464(18) Uani 1 1 d . . . . .
C21 C 0.6556(6) 0.0404(5) 0.7440(4) 0.056(2) Uani 1 1 d . . . . .
H21 H 0.716363 0.067970 0.732290 0.068 Uiso 1 1 calc R . . . .
C33 C 0.4864(5) 0.0676(4) 0.9184(4) 0.0445(17) Uani 1 1 d . . . . .
H33 H 0.518999 0.039617 0.948046 0.053 Uiso 1 1 calc R . . . .
C6 C 0.4940(6) 0.2372(4) 0.5274(4) 0.0455(17) Uani 1 1 d . . . . .
H6 H 0.513613 0.227824 0.480311 0.055 Uiso 1 1 calc R . . . .
C42 C 0.7882(8) 0.6009(5) 0.6015(5) 0.078(3) Uani 1 1 d . . . . .
H42A H 0.733444 0.605673 0.581936 0.117 Uiso 1 1 calc GR . . . .
H42B H 0.847638 0.608184 0.565078 0.117 Uiso 1 1 calc GR . . . .
H42C H 0.784653 0.644869 0.633654 0.117 Uiso 1 1 calc GR . . . .
C15 C 0.0641(5) 0.2154(4) 0.7664(3) 0.0406(16) Uani 1 1 d . . . . .
H15 H 0.018382 0.257093 0.783988 0.049 Uiso 1 1 calc R . . . .
C11 C 0.0528(5) 0.0206(4) 0.6919(4) 0.0396(16) Uani 1 1 d . . . . .
C14 C 0.0334(5) 0.1432(4) 0.7379(4) 0.0428(17) Uani 1 1 d . . . . .
C60 C 0.3618(5) -0.2858(4) 0.6876(3) 0.0380(15) Uani 1 1 d . . . . .
C13 C -0.0500(5) 0.1249(5) 0.7236(4) 0.0485(18) Uani 1 1 d . . . . .
H13 H -0.106028 0.158429 0.732002 0.058 Uiso 1 1 calc R . . . .
C9 C 0.3660(6) -0.0257(5) 0.4698(4) 0.0499(19) Uani 1 1 d . . . . .
H9A H 0.378316 -0.082860 0.453647 0.075 Uiso 1 1 calc GR . . . .
H9B H 0.418460 0.012546 0.445152 0.075 Uiso 1 1 calc GR . . . .
H9C H 0.305828 -0.005121 0.461830 0.075 Uiso 1 1 calc GR . . . .
C24 C 0.4713(6) -0.1167(4) 0.8240(4) 0.052(2) Uani 1 1 d . . . . .
H24 H 0.490202 -0.153589 0.856513 0.062 Uiso 1 1 calc R . . . .
C69 C 0.0867(6) -0.3999(5) 0.6436(5) 0.061(2) Uani 1 1 d . . . . .
H69 H 0.068126 -0.439332 0.616202 0.073 Uiso 1 1 calc R . . . .
O3 O 0.3708(3) 0.0430(3) 0.6413(2) 0.0386(11) Uani 1 1 d . . . . .
C22 C 0.6294(6) -0.0363(5) 0.7854(4) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.669066 -0.069506 0.807007 0.067 Uiso 1 1 calc R . . . .
C45 C 0.8686(6) 0.3795(5) 0.6464(4) 0.0519(19) Uani 1 1 d . . . . .
C70 C 0.0670(6) -0.4228(5) 0.7138(5) 0.056(2) Uani 1 1 d . . . . .
O5 O 0.1606(3) -0.0940(3) 0.7047(2) 0.0394(11) Uani 1 1 d . . . . .
C61 C 0.3235(6) -0.3766(4) 0.6997(4) 0.058(2) Uani 1 1 d . . . . .
H61A H 0.292409 -0.388449 0.748146 0.087 Uiso 1 1 calc GR . . . .
H61B H 0.376421 -0.415924 0.685389 0.087 Uiso 1 1 calc GR . . . .
H61C H 0.276924 -0.383979 0.673427 0.087 Uiso 1 1 calc GR . . . .
C19 C 0.5520(5) 0.1428(4) 0.6879(4) 0.0442(17) Uani 1 1 d . . . . .
H19A H 0.604701 0.185146 0.678838 0.053 Uiso 1 1 calc R . . . .
H19B H 0.543470 0.127489 0.643673 0.053 Uiso 1 1 calc R . . . .
C63 C -0.0718(6) -0.1207(5) 0.8372(5) 0.059(2) Uani 1 1 d . . . . .
C52 C 0.2847(6) 0.4390(5) 0.6028(5) 0.060(2) Uani 1 1 d . . . . .
H52A H 0.262741 0.465329 0.646210 0.090 Uiso 1 1 calc GR . . . .
H52B H 0.247889 0.461047 0.571734 0.090 Uiso 1 1 calc GR . . . .
H52C H 0.352689 0.452143 0.582916 0.090 Uiso 1 1 calc GR . . . .
C39 C 0.6830(7) 0.6193(5) 0.8231(5) 0.064(2) Uani 1 1 d . . . . .
H39 H 0.691692 0.679050 0.820944 0.077 Uiso 1 1 calc R . . . .
C18 C 0.1961(6) 0.4499(5) 0.8631(5) 0.073(3) Uani 1 1 d . . . . .
H18A H 0.206397 0.498972 0.830042 0.110 Uiso 1 1 calc GR . . . .
H18B H 0.200803 0.467934 0.907022 0.110 Uiso 1 1 calc GR . . . .
H18C H 0.132512 0.425353 0.868122 0.110 Uiso 1 1 calc GR . . . .
C41 C 0.5135(8) 0.6511(5) 0.8193(5) 0.074(3) Uani 1 1 d . . . . .
H41A H 0.476918 0.633175 0.788511 0.111 Uiso 1 1 calc GR . . . .
H41B H 0.540148 0.708091 0.804217 0.111 Uiso 1 1 calc GR . . . .
H41C H 0.471257 0.651753 0.865420 0.111 Uiso 1 1 calc GR . . . .
C46 C 0.9510(6) 0.3238(6) 0.6159(4) 0.067(2) Uani 1 1 d . . . . .
H46A H 0.990540 0.314074 0.647741 0.100 Uiso 1 1 calc GR . . . .
H46B H 0.989599 0.351535 0.573362 0.100 Uiso 1 1 calc GR . . . .
H46C H 0.926443 0.269276 0.606844 0.100 Uiso 1 1 calc GR . . . .
C65 C -0.1023(7) -0.1827(6) 0.7388(6) 0.074(3) Uani 1 1 d . . . . .
C71 C 0.0300(7) -0.5110(5) 0.7396(5) 0.070(3) Uani 1 1 d . . . . .
H71A H 0.076993 -0.552661 0.718461 0.105 Uiso 1 1 calc GR . . . .
H71B H -0.030369 -0.520695 0.728152 0.105 Uiso 1 1 calc GR . . . .
H71C H 0.019363 -0.517096 0.789030 0.105 Uiso 1 1 calc GR . . . .
C27 C 0.2225(7) -0.3239(5) 0.9484(4) 0.062(2) Uani 1 1 d . . . . .
H27A H 0.165951 -0.325423 0.987362 0.093 Uiso 1 1 calc GR . . . .
H27B H 0.274898 -0.294141 0.959578 0.093 Uiso 1 1 calc GR . . . .
H27C H 0.241779 -0.381986 0.937558 0.093 Uiso 1 1 calc GR . . . .
C68 C 0.1301(7) -0.3260(5) 0.6113(5) 0.063(2) Uani 1 1 d . . . . .
C51 C 0.3157(8) 0.2103(6) 1.0447(4) 0.078(3) Uani 1 1 d . . . . .
H51A H 0.250846 0.232005 1.050205 0.117 Uiso 1 1 calc GR . . . .
H51B H 0.336257 0.219019 1.085742 0.117 Uiso 1 1 calc GR . . . .
H51C H 0.316048 0.149491 1.037550 0.117 Uiso 1 1 calc GR . . . .
C38 C 0.7601(6) 0.5693(5) 0.8299(5) 0.071(3) Uani 1 1 d . . . . .
C64 C -0.1301(6) -0.1329(6) 0.7946(6) 0.074(3) Uani 1 1 d . . . . .
H64 H -0.190779 -0.106642 0.803660 0.089 Uiso 1 1 calc R . . . .
C62 C -0.1015(7) -0.0546(6) 0.8894(5) 0.082(3) Uani 1 1 d . . . . .
H62A H -0.105593 -0.080903 0.934809 0.123 Uiso 1 1 calc GR . . . .
H62B H -0.164009 -0.031942 0.887984 0.123 Uiso 1 1 calc GR . . . .
H62C H -0.054020 -0.008354 0.879072 0.123 Uiso 1 1 calc GR . . . .
C67 C 0.1535(9) -0.3142(6) 0.5344(5) 0.090(4) Uani 1 1 d . . . . .
H67A H 0.126127 -0.260872 0.521417 0.135 Uiso 1 1 calc GR . . . .
H67B H 0.126382 -0.361649 0.516815 0.135 Uiso 1 1 calc GR . . . .
H67C H 0.223015 -0.312324 0.515492 0.135 Uiso 1 1 calc GR . . . .
C37 C 0.8432(8) 0.6079(7) 0.8504(8) 0.120(5) Uani 1 1 d . U . . .
H37A H 0.867536 0.566072 0.879050 0.181 Uiso 1 1 calc GR . . . .
H37B H 0.821393 0.658006 0.875848 0.181 Uiso 1 1 calc GR . . . .
H37C H 0.894264 0.624517 0.809657 0.181 Uiso 1 1 calc GR . . . .
C66 C -0.1685(8) -0.1919(8) 0.6931(7) 0.108(4) Uani 1 1 d . U . . .
H66A H -0.130525 -0.192978 0.645830 0.162 Uiso 1 1 calc GR . . . .
H66B H -0.212238 -0.143858 0.697588 0.162 Uiso 1 1 calc GR . . . .
H66C H -0.205519 -0.244937 0.706518 0.162 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
Tb4 Tb3 3.8802(5) . ?
Tb4 Tb5 3.6263(5) . ?
Tb4 O11 2.426(5) . ?
Tb4 O13 2.290(4) . ?
Tb4 O25 2.318(5) . ?
Tb4 O26 2.446(4) . ?
Tb4 N3 2.598(5) . ?
Tb4 N7 2.630(6) . ?
Tb4 O3 2.345(4) . ?
Tb4 O5 2.314(5) . ?
Tb2 Tb3 3.9034(5) . ?
Tb2 Tb1 3.6284(5) . ?
Tb2 O22 2.311(5) . ?
Tb2 O9 2.283(4) . ?
Tb2 O7 2.360(5) . ?
Tb2 O1 2.301(5) . ?
Tb2 O21 2.451(4) . ?
Tb2 O15 2.436(5) . ?
Tb2 N10 2.626(5) . ?
Tb2 N6 2.592(6) . ?
Tb3 O9 2.317(5) . ?
Tb3 O13 2.310(4) . ?
Tb3 O7 2.390(4) . ?
Tb3 O23 2.316(4) . ?
Tb3 N1 2.731(6) . ?
Tb3 O24 2.333(5) . ?
Tb3 N4 2.723(6) . ?
Tb3 O3 2.381(4) . ?
Tb1 O18 2.350(5) . ?
Tb1 O1 2.260(5) . ?
Tb1 O20 2.317(5) . ?
Tb1 O21 2.562(5) . ?
Tb1 O15 2.411(4) . ?
Tb1 O19 2.324(5) . ?
Tb1 O17 2.360(5) . ?
Tb1 N12 2.531(6) . ?
Tb5 O11 2.416(4) . ?
Tb5 O27 2.330(5) . ?
Tb5 O29 2.341(5) . ?
Tb5 O28 2.297(5) . ?
Tb5 O26 2.574(5) . ?
Tb5 N9 2.515(6) . ?
Tb5 O30 2.376(5) . ?
Tb5 O5 2.274(5) . ?
O11 C25 1.301(8) . ?
O22 C50 1.245(8) . ?
O9 C19 1.416(8) . ?
O13 C28 1.421(8) . ?
O7 C16 1.308(8) . ?
O27 C63 1.272(9) . ?
O29 C68 1.274(9) . ?
O18 C40 1.270(9) . ?
O1 C1 1.425(7) . ?
O25 C58 1.254(8) . ?
O23 C53 1.239(8) . ?
O20 C43 1.263(9) . ?
O21 C48 1.290(8) . ?
O15 C34 1.315(8) . ?
N1 N2 1.413(7) . ?
N1 C6 1.282(9) . ?
O19 C45 1.280(9) . ?
O28 C65 1.255(10) . ?
O12 H12 0.8400 . ?
O12 N9 1.394(8) . ?
O14 C32 1.380(8) . ?
O14 C29 1.376(8) . ?
O26 C60 1.288(8) . ?
O24 C55 1.233(8) . ?
O10 C20 1.366(9) . ?
O10 C23 1.369(8) . ?
O2 C2 1.376(8) . ?
O2 C5 1.357(8) . ?
N9 C26 1.275(9) . ?
O17 C38 1.277(9) . ?
N12 O16 1.391(7) . ?
N12 C35 1.282(8) . ?
O16 H16 0.8400 . ?
O6 C11 1.350(8) . ?
O6 C14 1.373(8) . ?
O30 C70 1.270(9) . ?
N8 N7 1.405(8) . ?
N8 C25 1.291(9) . ?
N2 C7 1.291(9) . ?
N4 N5 1.407(7) . ?
N4 C15 1.285(9) . ?
O4 H4 0.8400 . ?
O4 N3 1.400(7) . ?
O8 H8 0.8400 . ?
O8 N6 1.394(7) . ?
N10 N11 1.394(8) . ?
N10 C33 1.291(9) . ?
N11 C34 1.284(8) . ?
C34 C35 1.487(10) . ?
N3 C8 1.279(9) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.504(10) . ?
N5 C16 1.282(9) . ?
C7 C8 1.504(9) . ?
C7 O3 1.311(7) . ?
C50 C49 1.416(10) . ?
C50 C51 1.525(11) . ?
N7 C24 1.286(10) . ?
C25 C26 1.477(10) . ?
C26 C27 1.495(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.353(10) . ?
C31 C30 1.413(10) . ?
C16 C17 1.500(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C55 1.511(10) . ?
C17 N6 1.268(10) . ?
C17 C18 1.489(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C35 1.506(9) . ?
C32 C33 1.416(10) . ?
C20 C21 1.351(10) . ?
C20 C19 1.476(10) . ?
C2 C3 1.346(10) . ?
C2 C1 1.456(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C48 1.512(10) . ?
C58 C59 1.412(10) . ?
C23 C24 1.422(11) . ?
C23 C22 1.353(11) . ?
C40 C39 1.397(12) . ?
C40 C41 1.522(11) . ?
C29 C30 1.348(9) . ?
C29 C28 1.469(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.482(9) . ?
C10 O5 1.422(8) . ?
C54 H54 0.9500 . ?
C54 C53 1.381(10) . ?
C54 C55 1.415(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.441(10) . ?
C12 H12A 0.9500 . ?
C12 C11 1.355(10) . ?
C12 C13 1.419(10) . ?
C30 H30 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.363(10) . ?
C53 C52 1.515(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C43 C44 1.385(12) . ?
C43 C42 1.516(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(11) . ?
C5 C4 1.352(10) . ?
C5 C6 1.438(10) . ?
C8 C9 1.492(9) . ?
C48 C49 1.395(11) . ?
C49 H49 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C4 H4A 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.425(12) . ?
C33 H33 0.9500 . ?
C6 H6 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.437(10) . ?
C14 C13 1.355(10) . ?
C60 C61 1.523(9) . ?
C13 H13 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C24 H24 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.411(12) . ?
C69 C68 1.372(12) . ?
C22 H22 0.9500 . ?
C45 C46 1.502(11) . ?
C70 C71 1.507(11) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C63 C64 1.387(13) . ?
C63 C62 1.521(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.398(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C65 C64 1.398(13) . ?
C65 C66 1.521(13) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C68 C67 1.518(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C38 C37 1.519(13) . ?
C64 H64 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Tb5 Tb4 Tb3 131.858(12) . . ?
O11 Tb4 Tb3 122.75(10) . . ?
O11 Tb4 Tb5 41.39(10) . . ?
O11 Tb4 O26 63.85(14) . . ?
O11 Tb4 N3 128.46(17) . . ?
O11 Tb4 N7 61.49(17) . . ?
O13 Tb4 Tb3 32.64(11) . . ?
O13 Tb4 Tb5 111.88(12) . . ?
O13 Tb4 O11 90.54(15) . . ?
O13 Tb4 O25 127.90(16) . . ?
O13 Tb4 O26 153.83(16) . . ?
O13 Tb4 N3 121.39(16) . . ?
O13 Tb4 N7 89.67(16) . . ?
O13 Tb4 O3 67.75(15) . . ?
O13 Tb4 O5 90.76(15) . . ?
O25 Tb4 Tb3 107.41(12) . . ?
O25 Tb4 Tb5 118.77(11) . . ?
O25 Tb4 O11 119.73(16) . . ?
O25 Tb4 O26 73.64(16) . . ?
O25 Tb4 N3 73.65(18) . . ?
O25 Tb4 N7 73.01(18) . . ?
O25 Tb4 O3 81.60(17) . . ?
O26 Tb4 Tb3 168.33(11) . . ?
O26 Tb4 Tb5 45.16(11) . . ?
O26 Tb4 N3 75.72(16) . . ?
O26 Tb4 N7 82.81(16) . . ?
N3 Tb4 Tb3 93.29(12) . . ?
N3 Tb4 Tb5 87.42(13) . . ?
N3 Tb4 N7 144.22(17) . . ?
N7 Tb4 Tb3 108.72(12) . . ?
N7 Tb4 Tb5 97.45(13) . . ?
O3 Tb4 Tb3 35.12(10) . . ?
O3 Tb4 Tb5 138.77(11) . . ?
O3 Tb4 O11 156.85(15) . . ?
O3 Tb4 O26 136.42(15) . . ?
O3 Tb4 N3 63.01(16) . . ?
O3 Tb4 N7 123.48(17) . . ?
O5 Tb4 Tb3 97.74(11) . . ?
O5 Tb4 Tb5 37.40(11) . . ?
O5 Tb4 O11 68.11(16) . . ?
O5 Tb4 O25 138.07(16) . . ?
O5 Tb4 O26 75.32(15) . . ?
O5 Tb4 N3 71.89(18) . . ?
O5 Tb4 N7 129.60(18) . . ?
O5 Tb4 O3 102.90(16) . . ?
Tb1 Tb2 Tb3 130.754(12) . . ?
O22 Tb2 Tb3 109.16(12) . . ?
O22 Tb2 Tb1 118.15(12) . . ?
O22 Tb2 O7 82.40(16) . . ?
O22 Tb2 O21 73.31(16) . . ?
O22 Tb2 O15 116.51(16) . . ?
O22 Tb2 N10 71.01(17) . . ?
O22 Tb2 N6 72.66(18) . . ?
O9 Tb2 Tb3 32.21(11) . . ?
O9 Tb2 Tb1 110.98(12) . . ?
O9 Tb2 O22 129.44(17) . . ?
O9 Tb2 O7 67.18(15) . . ?
O9 Tb2 O1 89.42(15) . . ?
O9 Tb2 O21 154.29(16) . . ?
O9 Tb2 O15 92.53(15) . . ?
O9 Tb2 N10 90.76(16) . . ?
O9 Tb2 N6 120.28(17) . . ?
O7 Tb2 Tb3 34.99(10) . . ?
O7 Tb2 Tb1 139.51(11) . . ?
O7 Tb2 O21 135.07(14) . . ?
O7 Tb2 O15 158.95(14) . . ?
O7 Tb2 N10 121.04(16) . . ?
O7 Tb2 N6 62.35(17) . . ?
O1 Tb2 Tb3 96.93(11) . . ?
O1 Tb2 Tb1 36.90(11) . . ?
O1 Tb2 O22 138.31(16) . . ?
O1 Tb2 O7 104.13(16) . . ?
O1 Tb2 O21 73.72(15) . . ?
O1 Tb2 O15 68.62(16) . . ?
O1 Tb2 N10 130.76(17) . . ?
O1 Tb2 N6 74.46(19) . . ?
O21 Tb2 Tb3 165.20(10) . . ?
O21 Tb2 Tb1 44.86(11) . . ?
O21 Tb2 N10 86.11(16) . . ?
O21 Tb2 N6 74.42(17) . . ?
O15 Tb2 Tb3 124.43(10) . . ?
O15 Tb2 Tb1 41.27(10) . . ?
O15 Tb2 O21 63.52(14) . . ?
O15 Tb2 N10 62.18(16) . . ?
O15 Tb2 N6 129.79(18) . . ?
N10 Tb2 Tb3 108.58(12) . . ?
N10 Tb2 Tb1 99.16(13) . . ?
N6 Tb2 Tb3 92.19(14) . . ?
N6 Tb2 Tb1 89.42(15) . . ?
N6 Tb2 N10 142.39(18) . . ?
Tb4 Tb3 Tb2 110.335(10) . . ?
O9 Tb3 Tb4 93.75(11) . . ?
O9 Tb3 Tb2 31.69(10) . . ?
O9 Tb3 O7 66.17(15) . . ?
O9 Tb3 N1 82.64(17) . . ?
O9 Tb3 O24 153.05(16) . . ?
O9 Tb3 N4 126.29(16) . . ?
O9 Tb3 O3 91.59(15) . . ?
O13 Tb3 Tb4 32.32(10) . . ?
O13 Tb3 Tb2 94.36(10) . . ?
O13 Tb3 O9 94.24(16) . . ?
O13 Tb3 O7 91.59(14) . . ?
O13 Tb3 O23 151.82(16) . . ?
O13 Tb3 N1 127.53(15) . . ?
O13 Tb3 O24 101.41(16) . . ?
O13 Tb3 N4 81.18(16) . . ?
O13 Tb3 O3 66.82(14) . . ?
O7 Tb3 Tb4 120.90(10) . . ?
O7 Tb3 Tb2 34.50(11) . . ?
O7 Tb3 N1 132.14(17) . . ?
O7 Tb3 N4 60.56(16) . . ?
O23 Tb3 Tb4 161.16(12) . . ?
O23 Tb3 Tb2 88.49(12) . . ?
O23 Tb3 O9 102.50(17) . . ?
O23 Tb3 O7 75.12(15) . . ?
O23 Tb3 N1 77.59(17) . . ?
O23 Tb3 O24 73.04(16) . . ?
O23 Tb3 N4 70.64(17) . . ?
O23 Tb3 O3 134.05(15) . . ?
N1 Tb3 Tb4 95.36(12) . . ?
N1 Tb3 Tb2 107.29(12) . . ?
O24 Tb3 Tb4 88.15(11) . . ?
O24 Tb3 Tb2 161.50(11) . . ?
O24 Tb3 O7 134.22(15) . . ?
O24 Tb3 N1 70.42(17) . . ?
O24 Tb3 N4 78.20(16) . . ?
O24 Tb3 O3 74.98(16) . . ?
N4 Tb3 Tb4 107.20(12) . . ?
N4 Tb3 Tb2 94.91(12) . . ?
N4 Tb3 N1 140.50(17) . . ?
O3 Tb3 Tb4 34.50(11) . . ?
O3 Tb3 Tb2 120.76(11) . . ?
O3 Tb3 O7 148.34(15) . . ?
O3 Tb3 N1 60.97(16) . . ?
O3 Tb3 N4 132.42(17) . . ?
O18 Tb1 Tb2 89.76(13) . . ?
O18 Tb1 O21 69.86(16) . . ?
O18 Tb1 O15 128.65(17) . . ?
O18 Tb1 O17 73.32(18) . . ?
O18 Tb1 N12 126.32(17) . . ?
O1 Tb1 Tb2 37.69(11) . . ?
O1 Tb1 O18 79.49(17) . . ?
O1 Tb1 O20 87.23(19) . . ?
O1 Tb1 O21 72.24(15) . . ?
O1 Tb1 O15 69.71(15) . . ?
O1 Tb1 O19 106.57(18) . . ?
O1 Tb1 O17 152.20(17) . . ?
O1 Tb1 N12 134.04(17) . . ?
O20 Tb1 Tb2 124.92(15) . . ?
O20 Tb1 O18 75.71(18) . . ?
O20 Tb1 O21 142.39(17) . . ?
O20 Tb1 O15 139.29(17) . . ?
O20 Tb1 O19 73.07(18) . . ?
O20 Tb1 O17 80.6(2) . . ?
O20 Tb1 N12 132.3(2) . . ?
O21 Tb1 Tb2 42.43(10) . . ?
O15 Tb1 Tb2 41.79(11) . . ?
O15 Tb1 O21 62.19(14) . . ?
O15 Tb1 N12 64.65(16) . . ?
O19 Tb1 Tb2 114.68(13) . . ?
O19 Tb1 O18 147.77(18) . . ?
O19 Tb1 O21 142.36(15) . . ?
O19 Tb1 O15 81.76(16) . . ?
O19 Tb1 O17 93.73(19) . . ?
O19 Tb1 N12 72.47(19) . . ?
O17 Tb1 Tb2 145.43(14) . . ?
O17 Tb1 O21 103.01(17) . . ?
O17 Tb1 O15 133.40(18) . . ?
O17 Tb1 N12 69.77(19) . . ?
N12 Tb1 Tb2 99.26(13) . . ?
N12 Tb1 O21 82.01(17) . . ?
O11 Tb5 Tb4 41.60(11) . . ?
O11 Tb5 O26 62.08(14) . . ?
O11 Tb5 N9 63.58(17) . . ?
O27 Tb5 Tb4 101.26(14) . . ?
O27 Tb5 O11 76.00(18) . . ?
O27 Tb5 O29 146.67(19) . . ?
O27 Tb5 O26 137.70(17) . . ?
O27 Tb5 N9 77.90(19) . . ?
O27 Tb5 O30 110.72(19) . . ?
O29 Tb5 Tb4 91.37(13) . . ?
O29 Tb5 O11 129.16(17) . . ?
O29 Tb5 O26 69.41(17) . . ?
O29 Tb5 N9 130.14(18) . . ?
O29 Tb5 O30 72.69(18) . . ?
O28 Tb5 Tb4 130.55(16) . . ?
O28 Tb5 O11 145.00(17) . . ?
O28 Tb5 O27 73.5(2) . . ?
O28 Tb5 O29 74.8(2) . . ?
O28 Tb5 O26 142.61(19) . . ?
O28 Tb5 N9 124.6(2) . . ?
O28 Tb5 O30 78.84(19) . . ?
O26 Tb5 Tb4 42.37(9) . . ?
N9 Tb5 Tb4 100.80(14) . . ?
N9 Tb5 O26 87.88(18) . . ?
O30 Tb5 Tb4 142.41(13) . . ?
O30 Tb5 O11 128.77(16) . . ?
O30 Tb5 O26 100.18(16) . . ?
O30 Tb5 N9 68.44(18) . . ?
O5 Tb5 Tb4 38.16(11) . . ?
O5 Tb5 O11 68.90(15) . . ?
O5 Tb5 O27 87.10(18) . . ?
O5 Tb5 O29 84.11(17) . . ?
O5 Tb5 O28 92.6(2) . . ?
O5 Tb5 O26 73.47(15) . . ?
O5 Tb5 N9 132.28(17) . . ?
O5 Tb5 O30 156.62(17) . . ?
Tb5 O11 Tb4 97.01(15) . . ?
C25 O11 Tb4 118.2(4) . . ?
C25 O11 Tb5 117.1(4) . . ?
C50 O22 Tb2 136.3(5) . . ?
Tb2 O9 Tb3 116.10(18) . . ?
C19 O9 Tb2 121.4(4) . . ?
C19 O9 Tb3 122.4(4) . . ?
Tb4 O13 Tb3 115.05(18) . . ?
C28 O13 Tb4 121.9(4) . . ?
C28 O13 Tb3 122.9(3) . . ?
Tb2 O7 Tb3 110.51(17) . . ?
C16 O7 Tb2 126.1(4) . . ?
C16 O7 Tb3 119.1(4) . . ?
C63 O27 Tb5 131.1(5) . . ?
C68 O29 Tb5 134.5(6) . . ?
C40 O18 Tb1 131.8(5) . . ?
Tb1 O1 Tb2 105.41(17) . . ?
C1 O1 Tb2 129.9(4) . . ?
C1 O1 Tb1 120.7(4) . . ?
C58 O25 Tb4 137.9(5) . . ?
C53 O23 Tb3 135.8(5) . . ?
C43 O20 Tb1 135.4(5) . . ?
Tb2 O21 Tb1 92.72(14) . . ?
C48 O21 Tb2 133.0(4) . . ?
C48 O21 Tb1 133.4(4) . . ?
Tb1 O15 Tb2 96.94(15) . . ?
C34 O15 Tb2 115.8(4) . . ?
C34 O15 Tb1 118.6(4) . . ?
N2 N1 Tb3 109.6(4) . . ?
C6 N1 Tb3 137.9(5) . . ?
C6 N1 N2 111.0(6) . . ?
C45 O19 Tb1 135.5(5) . . ?
C65 O28 Tb5 136.1(6) . . ?
N9 O12 H12 109.5 . . ?
C29 O14 C32 106.0(5) . . ?
Tb4 O26 Tb5 92.47(14) . . ?
C60 O26 Tb4 131.3(4) . . ?
C60 O26 Tb5 136.1(4) . . ?
C55 O24 Tb3 136.5(5) . . ?
C20 O10 C23 107.3(6) . . ?
C5 O2 C2 106.7(5) . . ?
O12 N9 Tb5 123.4(4) . . ?
C26 N9 Tb5 120.9(5) . . ?
C26 N9 O12 115.6(6) . . ?
C38 O17 Tb1 132.0(6) . . ?
O16 N12 Tb1 124.2(4) . . ?
C35 N12 Tb1 119.9(5) . . ?
C35 N12 O16 115.9(6) . . ?
N12 O16 H16 109.5 . . ?
C11 O6 C14 107.2(5) . . ?
C70 O30 Tb5 134.3(5) . . ?
C25 N8 N7 110.4(6) . . ?
C7 N2 N1 111.2(5) . . ?
N5 N4 Tb3 111.0(4) . . ?
C15 N4 Tb3 134.3(5) . . ?
C15 N4 N5 111.9(6) . . ?
N3 O4 H4 109.5 . . ?
N6 O8 H8 109.5 . . ?
N11 N10 Tb2 113.8(4) . . ?
C33 N10 Tb2 131.3(5) . . ?
C33 N10 N11 111.5(6) . . ?
C34 N11 N10 112.6(6) . . ?
O15 C34 C35 117.2(6) . . ?
N11 C34 O15 126.7(6) . . ?
N11 C34 C35 115.7(6) . . ?
O4 N3 Tb4 126.6(4) . . ?
C8 N3 Tb4 120.4(4) . . ?
C8 N3 O4 112.9(5) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C16 N5 N4 112.0(5) . . ?
N2 C7 C8 116.1(6) . . ?
N2 C7 O3 127.3(6) . . ?
O3 C7 C8 116.5(6) . . ?
O22 C50 C49 125.9(7) . . ?
O22 C50 C51 116.0(7) . . ?
C49 C50 C51 118.2(7) . . ?
N8 N7 Tb4 116.0(4) . . ?
C24 N7 Tb4 131.3(5) . . ?
C24 N7 N8 111.0(6) . . ?
O11 C25 C26 117.3(6) . . ?
N8 C25 O11 127.5(7) . . ?
N8 C25 C26 115.1(6) . . ?
N9 C26 C25 112.2(6) . . ?
N9 C26 C27 124.6(7) . . ?
C25 C26 C27 123.0(7) . . ?
C32 C31 H31 126.6 . . ?
C32 C31 C30 106.7(6) . . ?
C30 C31 H31 126.6 . . ?
O7 C16 C17 116.2(6) . . ?
N5 C16 O7 126.3(6) . . ?
N5 C16 C17 117.4(6) . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
N6 C17 C16 112.9(6) . . ?
N6 C17 C18 126.1(7) . . ?
C18 C17 C16 121.0(7) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
O14 C32 C33 117.2(6) . . ?
C31 C32 O14 110.0(6) . . ?
C31 C32 C33 132.8(7) . . ?
O10 C20 C19 114.9(6) . . ?
C21 C20 O10 109.6(7) . . ?
C21 C20 C19 135.3(8) . . ?
O2 C2 C1 115.4(6) . . ?
C3 C2 O2 110.1(6) . . ?
C3 C2 C1 134.4(7) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
O8 N6 Tb2 126.0(5) . . ?
C17 N6 Tb2 120.6(5) . . ?
C17 N6 O8 112.7(6) . . ?
O25 C58 C57 117.0(6) . . ?
O25 C58 C59 123.7(7) . . ?
C59 C58 C57 119.3(6) . . ?
O10 C23 C24 117.9(7) . . ?
C22 C23 O10 109.6(7) . . ?
C22 C23 C24 132.3(7) . . ?
O18 C40 C39 123.6(7) . . ?
O18 C40 C41 116.5(8) . . ?
C39 C40 C41 119.9(7) . . ?
O14 C29 C28 114.6(5) . . ?
C30 C29 O14 110.1(6) . . ?
C30 C29 C28 135.2(7) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
O5 C10 H10A 108.8 . . ?
O5 C10 H10B 108.8 . . ?
O5 C10 C11 113.7(5) . . ?
C53 C54 H54 118.1 . . ?
C53 C54 C55 123.8(7) . . ?
C55 C54 H54 118.1 . . ?
C2 C3 H3 126.7 . . ?
C2 C3 C4 106.6(7) . . ?
C4 C3 H3 126.7 . . ?
C11 C12 H12A 126.6 . . ?
C11 C12 C13 106.8(7) . . ?
C13 C12 H12A 126.6 . . ?
C31 C30 H30 126.4 . . ?
C29 C30 C31 107.2(6) . . ?
C29 C30 H30 126.4 . . ?
C58 C59 H59 116.4 . . ?
C60 C59 C58 127.2(6) . . ?
C60 C59 H59 116.4 . . ?
O23 C53 C54 125.8(7) . . ?
O23 C53 C52 116.4(7) . . ?
C54 C53 C52 117.8(7) . . ?
O13 C28 C29 112.0(5) . . ?
O13 C28 H28A 109.2 . . ?
O13 C28 H28B 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
O20 C43 C44 125.5(7) . . ?
O20 C43 C42 115.2(8) . . ?
C44 C43 C42 119.3(8) . . ?
C43 C44 H44 117.9 . . ?
C43 C44 C45 124.2(8) . . ?
C45 C44 H44 117.9 . . ?
O2 C5 C6 117.2(6) . . ?
C4 C5 O2 110.9(6) . . ?
C4 C5 C6 131.8(7) . . ?
N12 C35 C34 113.6(6) . . ?
N12 C35 C36 124.8(6) . . ?
C34 C35 C36 121.4(6) . . ?
N3 C8 C7 113.1(6) . . ?
N3 C8 C9 126.3(6) . . ?
C9 C8 C7 120.5(7) . . ?
O21 C48 C47 117.2(7) . . ?
O21 C48 C49 124.0(7) . . ?
C49 C48 C47 118.8(6) . . ?
C50 C49 H49 117.2 . . ?
C48 C49 C50 125.6(7) . . ?
C48 C49 H49 117.2 . . ?
O1 C1 C2 113.2(5) . . ?
O1 C1 H1A 108.9 . . ?
O1 C1 H1B 108.9 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C3 C4 H4A 127.1 . . ?
C5 C4 C3 105.8(7) . . ?
C5 C4 H4A 127.1 . . ?
O24 C55 C56 116.9(7) . . ?
O24 C55 C54 124.2(7) . . ?
C54 C55 C56 118.9(7) . . ?
C20 C21 H21 126.6 . . ?
C20 C21 C22 106.8(7) . . ?
C22 C21 H21 126.6 . . ?
N10 C33 C32 124.6(7) . . ?
N10 C33 H33 117.7 . . ?
C32 C33 H33 117.7 . . ?
N1 C6 C5 122.3(6) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C15 H15 118.6 . . ?
N4 C15 C14 122.8(6) . . ?
C14 C15 H15 118.6 . . ?
O6 C11 C10 115.8(6) . . ?
O6 C11 C12 110.0(6) . . ?
C12 C11 C10 133.8(6) . . ?
O6 C14 C15 118.5(6) . . ?
C13 C14 O6 109.6(6) . . ?
C13 C14 C15 131.9(7) . . ?
O26 C60 C59 125.9(6) . . ?
O26 C60 C61 114.9(6) . . ?
C59 C60 C61 119.2(6) . . ?
C12 C13 H13 126.8 . . ?
C14 C13 C12 106.3(6) . . ?
C14 C13 H13 126.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N7 C24 C23 123.9(7) . . ?
N7 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
C70 C69 H69 117.0 . . ?
C68 C69 H69 117.0 . . ?
C68 C69 C70 126.1(7) . . ?
Tb4 O3 Tb3 110.38(17) . . ?
C7 O3 Tb4 126.6(4) . . ?
C7 O3 Tb3 117.3(4) . . ?
C23 C22 C21 106.6(7) . . ?
C23 C22 H22 126.7 . . ?
C21 C22 H22 126.7 . . ?
O19 C45 C44 124.6(8) . . ?
O19 C45 C46 115.8(7) . . ?
C44 C45 C46 119.6(8) . . ?
O30 C70 C69 123.7(8) . . ?
O30 C70 C71 117.3(8) . . ?
C69 C70 C71 119.0(7) . . ?
Tb5 O5 Tb4 104.44(17) . . ?
C10 O5 Tb4 129.4(4) . . ?
C10 O5 Tb5 123.4(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O9 C19 C20 110.9(6) . . ?
O9 C19 H19A 109.5 . . ?
O9 C19 H19B 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
O27 C63 C64 127.0(8) . . ?
O27 C63 C62 115.1(9) . . ?
C64 C63 C62 117.8(8) . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C40 C39 H39 117.0 . . ?
C40 C39 C38 125.9(7) . . ?
C38 C39 H39 117.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O28 C65 C64 125.3(9) . . ?
O28 C65 C66 115.2(9) . . ?
C64 C65 C66 119.5(9) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O29 C68 C69 124.2(8) . . ?
O29 C68 C67 116.2(8) . . ?
C69 C68 C67 119.5(7) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O17 C38 C39 124.3(8) . . ?
O17 C38 C37 115.1(9) . . ?
C39 C38 C37 120.5(8) . . ?
C63 C64 C65 122.1(8) . . ?
C63 C64 H64 118.9 . . ?
C65 C64 H64 118.9 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb4 O11 C25 N8 25.8(9) . . . . ?
Tb4 O11 C25 C26 -151.3(5) . . . . ?
Tb4 O13 C28 C29 78.7(6) . . . . ?
Tb4 O25 C58 C57 -176.0(5) . . . . ?
Tb4 O25 C58 C59 2.3(11) . . . . ?
Tb4 O26 C60 C59 -7.8(10) . . . . ?
Tb4 O26 C60 C61 169.8(5) . . . . ?
Tb4 N3 C8 C7 -1.0(8) . . . . ?
Tb4 N3 C8 C9 -177.3(5) . . . . ?
Tb4 N7 C24 C23 18.1(11) . . . . ?
Tb2 O22 C50 C49 18.3(13) . . . . ?
Tb2 O22 C50 C51 -161.6(6) . . . . ?
Tb2 O9 C19 C20 77.5(6) . . . . ?
Tb2 O7 C16 N5 -175.0(5) . . . . ?
Tb2 O7 C16 C17 9.1(8) . . . . ?
Tb2 O1 C1 C2 -100.0(7) . . . . ?
Tb2 O21 C48 C47 176.3(4) . . . . ?
Tb2 O21 C48 C49 -4.3(11) . . . . ?
Tb2 O15 C34 N11 28.8(8) . . . . ?
Tb2 O15 C34 C35 -144.2(5) . . . . ?
Tb2 N10 N11 C34 -18.4(7) . . . . ?
Tb2 N10 C33 C32 22.7(11) . . . . ?
Tb3 O9 C19 C20 -107.7(6) . . . . ?
Tb3 O13 C28 C29 -106.4(5) . . . . ?
Tb3 O7 C16 N5 30.6(9) . . . . ?
Tb3 O7 C16 C17 -145.3(5) . . . . ?
Tb3 O23 C53 C54 9.9(12) . . . . ?
Tb3 O23 C53 C52 -171.2(5) . . . . ?
Tb3 N1 N2 C7 -24.7(7) . . . . ?
Tb3 N1 C6 C5 18.0(12) . . . . ?
Tb3 O24 C55 C56 175.4(5) . . . . ?
Tb3 O24 C55 C54 -6.0(12) . . . . ?
Tb3 N4 N5 C16 -22.1(7) . . . . ?
Tb3 N4 C15 C14 24.4(11) . . . . ?
Tb1 O18 C40 C39 -24.2(11) . . . . ?
Tb1 O18 C40 C41 156.4(5) . . . . ?
Tb1 O1 C1 C2 105.9(6) . . . . ?
Tb1 O20 C43 C44 12.2(13) . . . . ?
Tb1 O20 C43 C42 -166.5(6) . . . . ?
Tb1 O21 C48 C47 10.4(9) . . . . ?
Tb1 O21 C48 C49 -170.2(5) . . . . ?
Tb1 O15 C34 N11 143.4(6) . . . . ?
Tb1 O15 C34 C35 -29.6(7) . . . . ?
Tb1 O19 C45 C44 -8.1(13) . . . . ?
Tb1 O19 C45 C46 173.0(5) . . . . ?
Tb1 O17 C38 C39 12.3(15) . . . . ?
Tb1 O17 C38 C37 -170.3(7) . . . . ?
Tb1 N12 C35 C34 -6.0(8) . . . . ?
Tb1 N12 C35 C36 179.0(5) . . . . ?
Tb5 O11 C25 N8 141.3(6) . . . . ?
Tb5 O11 C25 C26 -35.9(7) . . . . ?
Tb5 O27 C63 C64 27.0(13) . . . . ?
Tb5 O27 C63 C62 -154.0(6) . . . . ?
Tb5 O29 C68 C69 -19.5(14) . . . . ?
Tb5 O29 C68 C67 163.0(7) . . . . ?
Tb5 O28 C65 C64 -10.1(17) . . . . ?
Tb5 O28 C65 C66 169.9(7) . . . . ?
Tb5 O26 C60 C59 179.3(5) . . . . ?
Tb5 O26 C60 C61 -3.2(9) . . . . ?
Tb5 N9 C26 C25 -0.5(8) . . . . ?
Tb5 N9 C26 C27 -175.0(6) . . . . ?
Tb5 O30 C70 C69 9.2(12) . . . . ?
Tb5 O30 C70 C71 -171.2(5) . . . . ?
O11 C25 C26 N9 23.6(9) . . . . ?
O11 C25 C26 C27 -161.7(7) . . . . ?
O22 C50 C49 C48 -6.0(14) . . . . ?
O7 C16 C17 N6 3.2(10) . . . . ?
O7 C16 C17 C18 -177.5(7) . . . . ?
O27 C63 C64 C65 -10.6(15) . . . . ?
O18 C40 C39 C38 -6.0(14) . . . . ?
O25 C58 C59 C60 1.2(12) . . . . ?
O20 C43 C44 C45 0.7(13) . . . . ?
O21 C48 C49 C50 -0.4(13) . . . . ?
O15 C34 C35 N12 23.1(9) . . . . ?
O15 C34 C35 C36 -161.7(6) . . . . ?
N1 N2 C7 C8 174.9(6) . . . . ?
N1 N2 C7 O3 -1.6(10) . . . . ?
O28 C65 C64 C63 1.4(17) . . . . ?
O12 N9 C26 C25 176.7(6) . . . . ?
O12 N9 C26 C27 2.1(10) . . . . ?
O14 C32 C33 N10 8.9(11) . . . . ?
O14 C29 C30 C31 -2.1(8) . . . . ?
O14 C29 C28 O13 45.7(7) . . . . ?
O10 C20 C21 C22 -1.5(8) . . . . ?
O10 C20 C19 O9 48.6(8) . . . . ?
O10 C23 C24 N7 11.2(11) . . . . ?
O10 C23 C22 C21 0.3(9) . . . . ?
O2 C2 C3 C4 0.0(10) . . . . ?
O2 C2 C1 O1 57.2(9) . . . . ?
O2 C5 C4 C3 0.7(10) . . . . ?
O2 C5 C6 N1 4.6(11) . . . . ?
O16 N12 C35 C34 176.2(6) . . . . ?
O16 N12 C35 C36 1.3(10) . . . . ?
O6 C14 C13 C12 -1.3(9) . . . . ?
N8 N7 C24 C23 -177.7(6) . . . . ?
N8 C25 C26 N9 -153.9(6) . . . . ?
N8 C25 C26 C27 20.7(10) . . . . ?
N2 N1 C6 C5 -178.4(7) . . . . ?
N2 C7 C8 N3 179.6(6) . . . . ?
N2 C7 C8 C9 -3.8(10) . . . . ?
N2 C7 O3 Tb4 -176.3(5) . . . . ?
N2 C7 O3 Tb3 33.1(9) . . . . ?
N4 N5 C16 O7 -2.0(10) . . . . ?
N4 N5 C16 C17 173.9(6) . . . . ?
N4 C15 C14 O6 7.2(11) . . . . ?
N4 C15 C14 C13 -171.7(8) . . . . ?
O4 N3 C8 C7 177.1(5) . . . . ?
O4 N3 C8 C9 0.8(10) . . . . ?
N10 N11 C34 O15 -5.5(9) . . . . ?
N10 N11 C34 C35 167.6(5) . . . . ?
N11 N10 C33 C32 -179.9(6) . . . . ?
N11 C34 C35 N12 -150.7(6) . . . . ?
N11 C34 C35 C36 24.5(9) . . . . ?
C57 C58 C59 C60 179.4(7) . . . . ?
N5 N4 C15 C14 -177.0(6) . . . . ?
N5 C16 C17 N6 -173.1(7) . . . . ?
N5 C16 C17 C18 6.2(11) . . . . ?
N7 N8 C25 O11 -6.1(9) . . . . ?
N7 N8 C25 C26 171.1(5) . . . . ?
C25 N8 N7 Tb4 -14.6(6) . . . . ?
C25 N8 N7 C24 178.6(6) . . . . ?
C31 C32 C33 N10 -172.7(8) . . . . ?
C16 C17 N6 Tb2 -12.5(9) . . . . ?
C16 C17 N6 O8 176.5(6) . . . . ?
C32 O14 C29 C30 2.7(7) . . . . ?
C32 O14 C29 C28 -174.8(5) . . . . ?
C32 C31 C30 C29 0.6(8) . . . . ?
C20 O10 C23 C24 175.3(6) . . . . ?
C20 O10 C23 C22 -1.2(8) . . . . ?
C20 C21 C22 C23 0.8(9) . . . . ?
C2 O2 C5 C4 -0.7(9) . . . . ?
C2 O2 C5 C6 -178.1(7) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C47 C48 C49 C50 179.0(8) . . . . ?
C58 C59 C60 O26 1.9(12) . . . . ?
C58 C59 C60 C61 -175.5(7) . . . . ?
C23 O10 C20 C21 1.7(7) . . . . ?
C23 O10 C20 C19 -174.1(6) . . . . ?
C40 C39 C38 O17 11.9(16) . . . . ?
C40 C39 C38 C37 -165.3(10) . . . . ?
C29 O14 C32 C31 -2.3(7) . . . . ?
C29 O14 C32 C33 176.5(6) . . . . ?
C3 C2 C1 O1 -126.9(10) . . . . ?
C30 C31 C32 O14 1.1(8) . . . . ?
C30 C31 C32 C33 -177.5(8) . . . . ?
C30 C29 C28 O13 -130.9(8) . . . . ?
C53 C54 C55 O24 1.2(13) . . . . ?
C53 C54 C55 C56 179.7(7) . . . . ?
C28 C29 C30 C31 174.6(7) . . . . ?
C43 C44 C45 O19 -2.6(13) . . . . ?
C43 C44 C45 C46 176.2(8) . . . . ?
C5 O2 C2 C3 0.4(9) . . . . ?
C5 O2 C2 C1 177.3(6) . . . . ?
C8 C7 O3 Tb4 7.3(8) . . . . ?
C8 C7 O3 Tb3 -143.3(5) . . . . ?
C1 C2 C3 C4 -176.0(9) . . . . ?
C4 C5 C6 N1 -172.2(9) . . . . ?
C55 C54 C53 O23 -3.1(13) . . . . ?
C55 C54 C53 C52 178.0(7) . . . . ?
C21 C20 C19 O9 -125.8(9) . . . . ?
C33 N10 N11 C34 -180.0(6) . . . . ?
C6 N1 N2 C7 166.9(6) . . . . ?
C6 C5 C4 C3 177.6(9) . . . . ?
C42 C43 C44 C45 179.3(8) . . . . ?
C15 N4 N5 C16 174.1(6) . . . . ?
C15 C14 C13 C12 177.7(8) . . . . ?
C11 O6 C14 C15 -177.6(6) . . . . ?
C11 O6 C14 C13 1.6(8) . . . . ?
C11 C10 O5 Tb4 -96.2(6) . . . . ?
C11 C10 O5 Tb5 105.6(6) . . . . ?
C11 C12 C13 C14 0.5(9) . . . . ?
C14 O6 C11 C10 172.3(6) . . . . ?
C14 O6 C11 C12 -1.2(8) . . . . ?
C13 C12 C11 O6 0.4(9) . . . . ?
C13 C12 C11 C10 -171.5(8) . . . . ?
C24 C23 C22 C21 -175.6(8) . . . . ?
O3 C7 C8 N3 -3.5(9) . . . . ?
O3 C7 C8 C9 173.0(6) . . . . ?
C22 C23 C24 N7 -173.2(8) . . . . ?
C70 C69 C68 O29 -2.4(15) . . . . ?
C70 C69 C68 C67 175.0(9) . . . . ?
O5 C10 C11 O6 54.4(8) . . . . ?
O5 C10 C11 C12 -134.0(9) . . . . ?
C19 C20 C21 C22 173.1(8) . . . . ?
C18 C17 N6 Tb2 168.2(7) . . . . ?
C18 C17 N6 O8 -2.7(12) . . . . ?
C41 C40 C39 C38 173.4(9) . . . . ?
C68 C69 C70 O30 7.2(14) . . . . ?
C68 C69 C70 C71 -172.4(9) . . . . ?
C51 C50 C49 C48 174.0(8) . . . . ?
C62 C63 C64 C65 170.5(9) . . . . ?
C66 C65 C64 C63 -178.6(10) . . . . ?

_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 1993433'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-10-04
_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         'C71 H85 Dy5 N12 O30, 3[CH4O]'
_chemical_formula_sum            'C74 H97 Dy5 N12 O33'
_chemical_formula_weight         2495.15
_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                   14.4897(8)
_cell_length_b                   15.7568(8)
_cell_length_c                   20.4136(9)
_cell_angle_alpha                86.306(2)
_cell_angle_beta                 74.723(2)
_cell_angle_gamma                89.679(2)
_cell_volume                     4486.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9618
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.612
_shelx_estimated_absorpt_T_min   0.409
_exptl_absorpt_coefficient_mu    4.194
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0909 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.8154.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2330
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0430
_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       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            92019
_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         2.197
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12355
_reflns_number_total             17664
_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       'Bruker APEX2'
_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 2008)'
_refine_diff_density_max         1.900
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         17664
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.016
_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)+(0.0443P)²+36.0559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1436
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H12-O19
 2.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C66) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C1(H1A,H1B), C10(H10A,H10B), C28(H28A,H28B)
4.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C69(H69), C24(H24), C3(H3), C30(H30), C33(H33), C15(H15), C49(H49),
 C6(H6), C21(H21), C54(H54), C59(H59), C13(H13), C22(H22), C4(H4A), C64(H64),
 C12(H12A), C44(H44), C39(H39)
4.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C71(H71A,H71B,H71C), C36(H36A,H36B,
 H36C), C18(H18A,H18B,H18C), C57(H57A,H57B,H57C), C61(H61A,H61B,H61C), C62(H62A,
 H62B,H62C), C47(H47A,H47B,H47C), C9(H9A,H9B,H9C), C56(H56A,H56B,H56C),
 C27(H27A,H27B,H27C), C42(H42A,H42B,H42C), C67(H67A,H67B,H67C), C46(H46A,H46B,
 H46C), C41(H41A,H41B,H41C), C37(H37A,H37B,H37C), C66(H66A,H66B,H66C)
4.d Idealised tetrahedral OH refined as rotating group:
 O12(H12), O16(H16), O4(H4), O8(H8)
;
_atom_sites_solution_hydrogens   geom
_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
Dy4 Dy 0.53385(4) 0.74104(3) 0.18477(2) 0.05765(13) Uani 1 1 d . . . . .
Dy2 Dy 0.68610(4) 1.07555(3) 0.28511(3) 0.05898(13) Uani 1 1 d . . . . .
Dy3 Dy 0.67586(4) 0.83014(3) 0.30297(3) 0.05863(13) Uani 1 1 d . . . . .
Dy1 Dy 0.88332(4) 1.22539(3) 0.24675(3) 0.06232(14) Uani 1 1 d . . . . .
Dy5 Dy 0.32604(4) 0.60312(3) 0.22233(3) 0.06206(14) Uani 1 1 d . . . . .
O13 O 0.7293(5) 0.9515(4) 0.2344(3) 0.0581(16) Uani 1 1 d . . . . .
O9 O 0.5314(5) 0.8198(4) 0.2743(3) 0.0598(16) Uani 1 1 d . . . . .
O1 O 0.8391(5) 1.0949(4) 0.2965(4) 0.0628(17) Uani 1 1 d . . . . .
O25 O 0.6242(5) 0.7578(5) 0.0745(4) 0.0681(18) Uani 1 1 d . . . . .
O24 O 0.6964(5) 0.6923(4) 0.3394(4) 0.0653(18) Uani 1 1 d . . . . .
O28 O 0.2345(6) 0.5101(5) 0.1784(4) 0.080(2) Uani 1 1 d . . . . .
O27 O 0.4252(5) 0.4887(4) 0.1841(4) 0.0670(18) Uani 1 1 d . . . . .
O14 O 0.6492(5) 0.9284(4) 0.1284(3) 0.0596(16) Uani 1 1 d . . . . .
O10 O 0.4949(5) 0.9887(4) 0.2506(4) 0.0633(17) Uani 1 1 d . . . . .
O5 O 0.4543(5) 0.6334(4) 0.2590(3) 0.0629(17) Uani 1 1 d . . . . .
O30 O 0.2886(6) 0.5018(5) 0.3122(4) 0.080(2) Uani 1 1 d . . . . .
N12 N 0.2274(6) 0.6864(5) 0.1571(5) 0.066(2) Uani 1 1 d . . . . .
O29 O 0.1943(6) 0.6525(5) 0.3004(4) 0.071(2) Uani 1 1 d . . . . .
O22 O 0.5347(5) 1.1219(5) 0.3343(4) 0.0688(19) Uani 1 1 d . . . . .
O18 O 0.9948(6) 1.1602(5) 0.1622(4) 0.077(2) Uani 1 1 d . . . . .
O23 O 0.7665(5) 0.8359(4) 0.3809(4) 0.0622(17) Uani 1 1 d . . . . .
O26 O 0.4604(5) 0.6512(4) 0.1180(3) 0.0620(17) Uani 1 1 d . . . . .
O19 O 0.9205(5) 1.3717(5) 0.2434(4) 0.0693(19) Uani 1 1 d D . . . .
O17 O 1.0226(6) 1.2211(5) 0.2791(5) 0.086(2) Uani 1 1 d . . . . .
O21 O 0.7006(5) 1.2271(4) 0.2952(4) 0.0616(17) Uani 1 1 d . . . . .
O3 O 0.6846(5) 0.7501(4) 0.2068(3) 0.0620(17) Uani 1 1 d . . . . .
O20 O 0.8427(6) 1.2653(5) 0.3593(4) 0.072(2) Uani 1 1 d . . . . .
N4 N 0.5595(6) 0.8195(5) 0.4314(4) 0.064(2) Uani 1 1 d . . . . .
O12 O 0.9123(7) 1.3765(5) 0.1105(5) 0.090(3) Uani 1 1 d . . . . .
H12 H 0.937038 1.398074 0.138453 0.135 Uiso 1 1 calc DGR . . . .
N5 N 0.5764(7) 0.8889(6) 0.4667(4) 0.065(2) Uani 1 1 d . . . . .
O16 O 0.1472(6) 0.6535(5) 0.1402(5) 0.089(2) Uani 1 1 d . . . . .
H16 H 0.152979 0.600736 0.137067 0.133 Uiso 1 1 calc GR . . . .
N9 N 0.8611(7) 1.3025(5) 0.1410(5) 0.068(2) Uani 1 1 d . . . . .
O7 O 0.6290(5) 0.9566(4) 0.3588(3) 0.0633(17) Uani 1 1 d . . . . .
O6 O 0.4982(5) 0.6773(4) 0.3827(3) 0.0632(17) Uani 1 1 d . . . . .
N1 N 0.8487(6) 0.7743(5) 0.2315(4) 0.063(2) Uani 1 1 d . . . . .
N8 N 0.6611(7) 1.1921(5) 0.1418(5) 0.067(2) Uani 1 1 d . . . . .
O2 O 0.9041(5) 0.9201(4) 0.2815(4) 0.0653(18) Uani 1 1 d . . . . .
O15 O 0.3623(5) 0.7532(4) 0.2033(3) 0.0603(16) Uani 1 1 d . . . . .
N10 N 0.4699(6) 0.8696(5) 0.1229(4) 0.060(2) Uani 1 1 d . . . . .
O4 O 0.6192(6) 0.5335(5) 0.1394(5) 0.081(2) Uani 1 1 d . . . . .
H4 H 0.559514 0.527005 0.149953 0.122 Uiso 1 1 calc GR . . . .
C34 C 0.3347(7) 0.7945(7) 0.1551(5) 0.060(2) Uani 1 1 d . . . . .
N3 N 0.6418(7) 0.6093(6) 0.1618(5) 0.067(2) Uani 1 1 d . . . . .
C50 C 0.4936(8) 1.1918(7) 0.3476(5) 0.064(3) Uani 1 1 d . . . . .
N2 N 0.8380(6) 0.7015(5) 0.1980(5) 0.065(2) Uani 1 1 d . . . . .
O8 O 0.7058(6) 1.1580(5) 0.4412(4) 0.075(2) Uani 1 1 d . . . . .
H8 H 0.754894 1.179860 0.413769 0.112 Uiso 1 1 calc GR . . . .
C26 C 0.7997(8) 1.2764(7) 0.1120(6) 0.065(3) Uani 1 1 d . . . . .
C16 C 0.6106(7) 0.9531(7) 0.4253(5) 0.060(2) Uani 1 1 d . . . . .
C51 C 0.3864(8) 1.1897(8) 0.3759(6) 0.077(3) Uani 1 1 d . . . . .
H51A H 0.359824 1.139791 0.360738 0.116 Uiso 1 1 calc GR . . . .
H51B H 0.359262 1.241445 0.359517 0.116 Uiso 1 1 calc GR . . . .
H51C H 0.370492 1.186614 0.425681 0.116 Uiso 1 1 calc GR . . . .
N11 N 0.3780(6) 0.8559(6) 0.1143(5) 0.065(2) Uani 1 1 d . . . . .
C63 C 0.4074(9) 0.4106(7) 0.1809(5) 0.067(3) Uani 1 1 d . . . . .
C52 C 0.8471(8) 0.8208(8) 0.4664(6) 0.077(3) Uani 1 1 d . . . . .
H52A H 0.904561 0.851095 0.438725 0.116 Uiso 1 1 calc GR . . . .
H52B H 0.865775 0.774618 0.494586 0.116 Uiso 1 1 calc GR . . . .
H52C H 0.805917 0.860422 0.495705 0.116 Uiso 1 1 calc GR . . . .
N6 N 0.6741(6) 1.0892(6) 0.4123(5) 0.066(2) Uani 1 1 d . . . . .
C19 C 0.4463(8) 0.8551(6) 0.3129(5) 0.061(2) Uani 1 1 d . . . . .
H19A H 0.454872 0.870306 0.357231 0.073 Uiso 1 1 calc R . . . .
H19B H 0.393740 0.812476 0.321797 0.073 Uiso 1 1 calc R . . . .
N7 N 0.6106(7) 1.1262(5) 0.1855(4) 0.064(2) Uani 1 1 d . . . . .
C32 C 0.6083(8) 0.9597(7) 0.0779(5) 0.066(3) Uani 1 1 d . . . . .
C70 C 0.2163(9) 0.4845(7) 0.3613(6) 0.073(3) Uani 1 1 d . . . . .
C35 C 0.2440(7) 0.7646(7) 0.1399(5) 0.063(3) Uani 1 1 d . . . . .
C11 C 0.4656(9) 0.5996(7) 0.3745(6) 0.069(3) Uani 1 1 d . . . . .
C20 C 0.4209(8) 0.9316(7) 0.2760(6) 0.064(3) Uani 1 1 d . . . . .
C31 C 0.6681(8) 1.0179(7) 0.0358(5) 0.071(3) Uani 1 1 d . . . . .
H31 H 0.656630 1.049288 -0.002541 0.086 Uiso 1 1 calc R . . . .
C71 C 0.2148(12) 0.3974(8) 0.3989(7) 0.103(5) Uani 1 1 d . . . . .
H71A H 0.215767 0.352883 0.367317 0.155 Uiso 1 1 calc GR . . . .
H71B H 0.156654 0.391280 0.436501 0.155 Uiso 1 1 calc GR . . . .
H71C H 0.271123 0.392095 0.416852 0.155 Uiso 1 1 calc GR . . . .
C36 C 0.1902(9) 0.8218(7) 0.1028(6) 0.077(3) Uani 1 1 d . . . . .
H36A H 0.209858 0.811751 0.054209 0.115 Uiso 1 1 calc GR . . . .
H36B H 0.203831 0.881148 0.109036 0.115 Uiso 1 1 calc GR . . . .
H36C H 0.121472 0.810220 0.120650 0.115 Uiso 1 1 calc GR . . . .
C69 C 0.1405(8) 0.5404(7) 0.3828(6) 0.071(3) Uani 1 1 d . . . . .
H69 H 0.089473 0.521632 0.420645 0.086 Uiso 1 1 calc R . . . .
C24 C 0.5283(9) 1.1143(7) 0.1763(6) 0.071(3) Uani 1 1 d . . . . .
H24 H 0.510912 1.149515 0.142009 0.086 Uiso 1 1 calc R . . . .
C55 C 0.7297(8) 0.6567(7) 0.3842(6) 0.067(3) Uani 1 1 d . . . . .
C3 C 1.0372(8) 0.9547(7) 0.3080(6) 0.070(3) Uani 1 1 d . . . . .
H3 H 1.082676 0.984360 0.324379 0.083 Uiso 1 1 calc R . . . .
C7 C 0.7524(8) 0.6944(7) 0.1902(6) 0.067(3) Uani 1 1 d . . . . .
C29 C 0.7364(7) 0.9706(6) 0.1165(5) 0.058(2) Uani 1 1 d . . . . .
C58 C 0.6161(9) 0.7418(8) 0.0164(6) 0.075(3) Uani 1 1 d . . . . .
C23 C 0.4594(9) 1.0512(7) 0.2140(6) 0.071(3) Uani 1 1 d . . . . .
C30 C 0.7509(8) 1.0229(7) 0.0603(5) 0.065(3) Uani 1 1 d . . . . .
H30 H 0.806301 1.057004 0.040422 0.078 Uiso 1 1 calc R . . . .
C53 C 0.7934(8) 0.7843(7) 0.4202(6) 0.066(3) Uani 1 1 d . . . . .
C8 C 0.7293(9) 0.6139(7) 0.1613(6) 0.072(3) Uani 1 1 d . . . . .
C33 C 0.5127(8) 0.9320(7) 0.0822(6) 0.068(3) Uani 1 1 d . . . . .
H33 H 0.479005 0.961111 0.053645 0.081 Uiso 1 1 calc R . . . .
C1 C 0.8856(8) 1.0494(7) 0.3415(6) 0.067(3) Uani 1 1 d . . . . .
H1A H 0.836323 1.024766 0.381414 0.080 Uiso 1 1 calc R . . . .
H1B H 0.924951 1.089858 0.358101 0.080 Uiso 1 1 calc R . . . .
C15 C 0.5058(8) 0.7628(7) 0.4720(5) 0.066(3) Uani 1 1 d . . . . .
H15 H 0.485410 0.772849 0.519035 0.079 Uiso 1 1 calc R . . . .
C49 C 0.5412(8) 1.2709(7) 0.3389(5) 0.060(2) Uani 1 1 d . . . . .
H49 H 0.503161 1.319046 0.352949 0.072 Uiso 1 1 calc R . . . .
C60 C 0.4767(8) 0.6431(7) 0.0541(6) 0.068(3) Uani 1 1 d . . . . .
C17 C 0.6394(8) 1.0267(7) 0.4574(5) 0.063(3) Uani 1 1 d . . . . .
C6 C 0.9353(8) 0.7848(7) 0.2344(6) 0.069(3) Uani 1 1 d . . . . .
H6 H 0.980628 0.742697 0.216812 0.083 Uiso 1 1 calc R . . . .
C18 C 0.6353(8) 1.0257(7) 0.5306(5) 0.069(3) Uani 1 1 d . . . . .
H18A H 0.582833 0.988254 0.556656 0.104 Uiso 1 1 calc GR . . . .
H18B H 0.624356 1.083509 0.545976 0.104 Uiso 1 1 calc GR . . . .
H18C H 0.695925 1.004834 0.537786 0.104 Uiso 1 1 calc GR . . . .
C21 C 0.3422(8) 0.9589(8) 0.2573(7) 0.077(3) Uani 1 1 d . . . . .
H21 H 0.281048 0.931998 0.269085 0.093 Uiso 1 1 calc R . . . .
C54 C 0.7780(9) 0.6973(8) 0.4241(6) 0.076(3) Uani 1 1 d . . . . .
H54 H 0.801913 0.663222 0.455935 0.091 Uiso 1 1 calc R . . . .
C59 C 0.5492(9) 0.6847(8) 0.0056(6) 0.080(3) Uani 1 1 d . . . . .
H59 H 0.554347 0.673262 -0.040387 0.096 Uiso 1 1 calc R . . . .
C13 C 0.4283(9) 0.6158(7) 0.4850(6) 0.077(3) Uani 1 1 d . . . . .
H13 H 0.403807 0.607036 0.532937 0.092 Uiso 1 1 calc R . . . .
C48 C 0.6368(9) 1.2849(7) 0.3122(5) 0.066(3) Uani 1 1 d . . . . .
C14 C 0.4751(9) 0.6854(8) 0.4505(6) 0.071(3) Uani 1 1 d . . . . .
C2 C 0.9482(8) 0.9795(7) 0.3089(5) 0.061(2) Uani 1 1 d . . . . .
C10 C 0.4920(8) 0.5736(7) 0.3022(5) 0.068(3) Uani 1 1 d . . . . .
H10A H 0.562503 0.571610 0.285050 0.082 Uiso 1 1 calc R . . . .
H10B H 0.465912 0.516049 0.300829 0.082 Uiso 1 1 calc R . . . .
C57 C 0.6841(11) 0.7892(10) -0.0433(7) 0.104(5) Uani 1 1 d . . . . .
H57A H 0.681482 0.850160 -0.036281 0.156 Uiso 1 1 calc GR . . . .
H57B H 0.665641 0.779194 -0.085053 0.156 Uiso 1 1 calc GR . . . .
H57C H 0.749289 0.768923 -0.047347 0.156 Uiso 1 1 calc GR . . . .
C61 C 0.4100(9) 0.5836(8) 0.0329(6) 0.078(3) Uani 1 1 d . . . . .
H61A H 0.409969 0.527590 0.056765 0.118 Uiso 1 1 calc GR . . . .
H61B H 0.431753 0.578082 -0.016336 0.118 Uiso 1 1 calc GR . . . .
H61C H 0.345123 0.606462 0.044485 0.118 Uiso 1 1 calc GR . . . .
C22 C 0.3690(9) 1.0349(8) 0.2168(6) 0.076(3) Uani 1 1 d . . . . .
H22 H 0.329321 1.068489 0.195321 0.092 Uiso 1 1 calc R . . . .
C5 C 0.9675(8) 0.8565(7) 0.2625(6) 0.065(3) Uani 1 1 d . . . . .
C68 C 0.1343(9) 0.6215(8) 0.3528(6) 0.070(3) Uani 1 1 d . . . . .
C4 C 1.0500(8) 0.8750(7) 0.2776(6) 0.072(3) Uani 1 1 d . . . . .
H4A H 1.105996 0.841351 0.269538 0.087 Uiso 1 1 calc R . . . .
C43 C 0.9313(9) 1.4212(8) 0.2883(7) 0.078(3) Uani 1 1 d . . . . .
C64 C 0.3196(10) 0.3815(8) 0.1770(7) 0.089(4) Uani 1 1 d . . . . .
H64 H 0.312153 0.321609 0.177486 0.106 Uiso 1 1 calc R . . . .
C62 C 0.4863(11) 0.3489(8) 0.1804(7) 0.090(4) Uani 1 1 d . . . . .
H62A H 0.527093 0.346663 0.133904 0.135 Uiso 1 1 calc GR . . . .
H62B H 0.458963 0.292334 0.196934 0.135 Uiso 1 1 calc GR . . . .
H62C H 0.524642 0.367301 0.210080 0.135 Uiso 1 1 calc GR . . . .
O11 O 0.7865(5) 1.1539(4) 0.1873(3) 0.0613(17) Uani 1 1 d . . . . .
C28 C 0.7897(8) 0.9499(7) 0.1672(5) 0.063(3) Uani 1 1 d . . . . .
H28A H 0.817740 0.892610 0.160340 0.075 Uiso 1 1 calc R . . . .
H28B H 0.842850 0.991377 0.161072 0.075 Uiso 1 1 calc R . . . .
C25 C 0.7469(8) 1.2013(7) 0.1478(6) 0.065(3) Uani 1 1 d . . . . .
C47 C 0.6763(9) 1.3762(7) 0.3002(7) 0.078(3) Uani 1 1 d . . . . .
H47A H 0.726859 1.381716 0.323498 0.117 Uiso 1 1 calc GR . . . .
H47B H 0.624667 1.415682 0.318080 0.117 Uiso 1 1 calc GR . . . .
H47C H 0.702661 1.389606 0.251264 0.117 Uiso 1 1 calc GR . . . .
C40 C 1.0697(9) 1.1210(8) 0.1626(7) 0.079(3) Uani 1 1 d . . . . .
C9 C 0.8031(9) 0.5495(8) 0.1384(8) 0.090(4) Uani 1 1 d . . . . .
H9A H 0.790976 0.499784 0.171022 0.135 Uiso 1 1 calc GR . . . .
H9B H 0.866344 0.573674 0.135570 0.135 Uiso 1 1 calc GR . . . .
H9C H 0.801028 0.532397 0.093550 0.135 Uiso 1 1 calc GR . . . .
C12 C 0.4231(9) 0.5580(8) 0.4350(6) 0.078(3) Uani 1 1 d . . . . .
H12A H 0.395737 0.502361 0.442572 0.093 Uiso 1 1 calc R . . . .
C56 C 0.7150(9) 0.5602(7) 0.3949(6) 0.079(3) Uani 1 1 d . . . . .
H56A H 0.646455 0.546917 0.411672 0.118 Uiso 1 1 calc GR . . . .
H56B H 0.748155 0.537639 0.428237 0.118 Uiso 1 1 calc GR . . . .
H56C H 0.740866 0.534136 0.351583 0.118 Uiso 1 1 calc GR . . . .
C45 C 0.8684(9) 1.3245(8) 0.3907(7) 0.079(3) Uani 1 1 d . . . . .
C44 C 0.9122(9) 1.3996(8) 0.3568(7) 0.083(3) Uani 1 1 d . . . . .
H44 H 0.930612 1.439734 0.383870 0.099 Uiso 1 1 calc R . . . .
C38 C 1.1013(10) 1.1823(10) 0.2604(8) 0.095(4) Uani 1 1 d . . . . .
C27 C 0.7768(10) 1.3234(7) 0.0520(6) 0.080(3) Uani 1 1 d . . . . .
H27A H 0.757096 1.381354 0.063514 0.120 Uiso 1 1 calc GR . . . .
H27B H 0.724816 1.293844 0.040009 0.120 Uiso 1 1 calc GR . . . .
H27C H 0.833728 1.325744 0.013158 0.120 Uiso 1 1 calc GR . . . .
C42 C 0.9700(10) 1.5101(8) 0.2604(8) 0.091(4) Uani 1 1 d . . . . .
H42A H 0.990370 1.511900 0.210577 0.137 Uiso 1 1 calc GR . . . .
H42B H 1.024755 1.523317 0.277869 0.137 Uiso 1 1 calc GR . . . .
H42C H 0.919739 1.551994 0.274875 0.137 Uiso 1 1 calc GR . . . .
C39 C 1.1262(10) 1.1341(9) 0.2039(8) 0.098(4) Uani 1 1 d . . . . .
H39 H 1.187543 1.108680 0.193623 0.117 Uiso 1 1 calc R . . . .
C67 C 0.0501(9) 0.6754(9) 0.3832(6) 0.089(4) Uani 1 1 d . . . . .
H67A H 0.072651 0.731829 0.390110 0.134 Uiso 1 1 calc GR . . . .
H67B H 0.014030 0.648502 0.427034 0.134 Uiso 1 1 calc GR . . . .
H67C H 0.008511 0.681198 0.352312 0.134 Uiso 1 1 calc GR . . . .
C65 C 0.2410(10) 0.4298(8) 0.1725(8) 0.096(4) Uani 1 1 d . . . . .
C46 C 0.8470(12) 1.3132(10) 0.4652(6) 0.105(5) Uani 1 1 d . . . . .
H46A H 0.780094 1.295243 0.483843 0.157 Uiso 1 1 calc GR . . . .
H46B H 0.857890 1.367059 0.483550 0.157 Uiso 1 1 calc GR . . . .
H46C H 0.888905 1.269610 0.477812 0.157 Uiso 1 1 calc GR . . . .
C41 C 1.0986(11) 1.0548(10) 0.1101(8) 0.108(5) Uani 1 1 d . . . . .
H41A H 1.070529 0.999530 0.129888 0.162 Uiso 1 1 calc GR . . . .
H41B H 1.168479 1.050595 0.096270 0.162 Uiso 1 1 calc GR . . . .
H41C H 1.075441 1.071795 0.070235 0.162 Uiso 1 1 calc GR . . . .
C37 C 1.1674(11) 1.1924(11) 0.3070(10) 0.127(6) Uani 1 1 d . U . . .
H37A H 1.197791 1.248898 0.297579 0.190 Uiso 1 1 calc GR . . . .
H37B H 1.216789 1.148734 0.298493 0.190 Uiso 1 1 calc GR . . . .
H37C H 1.129937 1.186078 0.354610 0.190 Uiso 1 1 calc GR . . . .
C66 C 0.1582(13) 0.3916(11) 0.1517(12) 0.153(7) Uani 1 1 d . U . . .
H66A H 0.101449 0.388305 0.190632 0.229 Uiso 1 1 calc GR . . . .
H66B H 0.174872 0.334343 0.136673 0.229 Uiso 1 1 calc GR . . . .
H66C H 0.144578 0.427381 0.114375 0.229 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
Dy4 Dy3 3.8874(7) . ?
Dy4 Dy5 3.6083(7) . ?
Dy4 O9 2.267(6) . ?
Dy4 O25 2.285(7) . ?
Dy4 O5 2.296(7) . ?
Dy4 O26 2.455(7) . ?
Dy4 O3 2.351(7) . ?
Dy4 O15 2.422(7) . ?
Dy4 N10 2.613(8) . ?
Dy4 N3 2.584(9) . ?
Dy2 Dy3 3.8606(7) . ?
Dy2 Dy1 3.6073(7) . ?
Dy2 O13 2.278(6) . ?
Dy2 O1 2.313(7) . ?
Dy2 O22 2.296(7) . ?
Dy2 O21 2.425(7) . ?
Dy2 O7 2.337(7) . ?
Dy2 N6 2.579(9) . ?
Dy2 N7 2.632(9) . ?
Dy2 O11 2.408(7) . ?
Dy3 O13 2.306(7) . ?
Dy3 O9 2.326(7) . ?
Dy3 O24 2.293(7) . ?
Dy3 O23 2.321(7) . ?
Dy3 O3 2.375(7) . ?
Dy3 N4 2.714(9) . ?
Dy3 O7 2.367(7) . ?
Dy3 N1 2.719(8) . ?
Dy1 O1 2.252(7) . ?
Dy1 O18 2.320(8) . ?
Dy1 O19 2.363(7) . ?
Dy1 O17 2.282(8) . ?
Dy1 O21 2.571(7) . ?
Dy1 O20 2.344(7) . ?
Dy1 N9 2.504(9) . ?
Dy1 O11 2.409(7) . ?
Dy5 O28 2.352(8) . ?
Dy5 O27 2.342(7) . ?
Dy5 O5 2.243(7) . ?
Dy5 O30 2.306(8) . ?
Dy5 N12 2.509(9) . ?
Dy5 O29 2.308(7) . ?
Dy5 O26 2.555(7) . ?
Dy5 O15 2.410(7) . ?
O13 C28 1.421(12) . ?
O9 C19 1.410(11) . ?
O1 C1 1.431(12) . ?
O25 C58 1.264(13) . ?
O24 C55 1.243(13) . ?
O28 C65 1.279(14) . ?
O27 C63 1.268(12) . ?
O14 C32 1.382(12) . ?
O14 C29 1.387(11) . ?
O10 C20 1.372(12) . ?
O10 C23 1.377(12) . ?
O5 C10 1.451(11) . ?
O30 C70 1.262(13) . ?
N12 O16 1.407(11) . ?
N12 C35 1.265(13) . ?
O29 C68 1.260(13) . ?
O22 C50 1.261(12) . ?
O18 C40 1.247(14) . ?
O23 C53 1.239(12) . ?
O26 C60 1.277(12) . ?
O19 C43 1.281(13) . ?
O17 C38 1.270(15) . ?
O21 C48 1.291(12) . ?
O3 C7 1.306(12) . ?
O20 C45 1.275(13) . ?
N4 N5 1.404(11) . ?
N4 C15 1.290(13) . ?
O12 H12 0.8400 . ?
O12 N9 1.403(11) . ?
N5 C16 1.287(13) . ?
O16 H16 0.8400 . ?
N9 C26 1.274(14) . ?
O7 C16 1.309(11) . ?
O6 C11 1.350(12) . ?
O6 C14 1.350(12) . ?
N1 N2 1.402(12) . ?
N1 C6 1.283(14) . ?
N8 N7 1.397(12) . ?
N8 C25 1.292(13) . ?
O2 C2 1.365(12) . ?
O2 C5 1.360(12) . ?
O15 C34 1.294(12) . ?
N10 N11 1.407(11) . ?
N10 C33 1.293(13) . ?
O4 H4 0.8400 . ?
O4 N3 1.377(11) . ?
C34 N11 1.284(12) . ?
C34 C35 1.512(15) . ?
N3 C8 1.267(14) . ?
C50 C51 1.507(15) . ?
C50 C49 1.406(15) . ?
N2 C7 1.298(14) . ?
O8 H8 0.8400 . ?
O8 N6 1.402(11) . ?
C26 C25 1.457(15) . ?
C26 C27 1.502(15) . ?
C16 C17 1.483(14) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C63 C64 1.378(17) . ?
C63 C62 1.494(16) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.513(15) . ?
N6 C17 1.309(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.477(14) . ?
N7 C24 1.271(14) . ?
C32 C31 1.358(15) . ?
C32 C33 1.433(15) . ?
C70 C71 1.526(15) . ?
C70 C69 1.399(16) . ?
C35 C36 1.487(15) . ?
C11 C10 1.507(15) . ?
C11 C12 1.355(15) . ?
C20 C21 1.354(15) . ?
C31 H31 0.9500 . ?
C31 C30 1.421(15) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C68 1.394(16) . ?
C24 H24 0.9500 . ?
C24 C23 1.444(16) . ?
C55 C54 1.391(16) . ?
C55 C56 1.531(15) . ?
C3 H3 0.9500 . ?
C3 C2 1.342(14) . ?
C3 C4 1.426(15) . ?
C7 C8 1.507(15) . ?
C29 C30 1.339(14) . ?
C29 C28 1.468(14) . ?
C58 C59 1.394(16) . ?
C58 C57 1.507(16) . ?
C23 C22 1.322(16) . ?
C30 H30 0.9500 . ?
C53 C54 1.384(15) . ?
C8 C9 1.476(15) . ?
C33 H33 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.498(14) . ?
C15 H15 0.9500 . ?
C15 C14 1.433(15) . ?
C49 H49 0.9500 . ?
C49 C48 1.362(15) . ?
C60 C59 1.374(16) . ?
C60 C61 1.512(15) . ?
C17 C18 1.479(14) . ?
C6 H6 0.9500 . ?
C6 C5 1.434(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.406(17) . ?
C54 H54 0.9500 . ?
C59 H59 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.347(15) . ?
C13 C12 1.429(16) . ?
C48 C47 1.532(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C22 H22 0.9500 . ?
C5 C4 1.348(15) . ?
C68 C67 1.502(16) . ?
C4 H4A 0.9500 . ?
C43 C44 1.372(18) . ?
C43 C42 1.530(17) . ?
C64 H64 0.9500 . ?
C64 C65 1.386(19) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O11 C25 1.303(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C40 C39 1.347(19) . ?
C40 C41 1.521(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C45 C44 1.397(17) . ?
C45 C46 1.469(17) . ?
C44 H44 0.9500 . ?
C38 C39 1.39(2) . ?
C38 C37 1.53(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C39 H39 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C65 C66 1.51(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Dy5 Dy4 Dy3 131.060(18) . . ?
O9 Dy4 Dy3 32.65(17) . . ?
O9 Dy4 Dy5 110.49(18) . . ?
O9 Dy4 O25 129.8(3) . . ?
O9 Dy4 O5 89.5(2) . . ?
O9 Dy4 O26 153.8(2) . . ?
O9 Dy4 O3 67.5(2) . . ?
O9 Dy4 O15 91.5(2) . . ?
O9 Dy4 N10 90.6(2) . . ?
O9 Dy4 N3 120.8(3) . . ?
O25 Dy4 Dy3 109.07(18) . . ?
O25 Dy4 Dy5 118.09(18) . . ?
O25 Dy4 O5 138.1(2) . . ?
O25 Dy4 O26 73.1(2) . . ?
O25 Dy4 O3 82.1(2) . . ?
O25 Dy4 O15 116.5(2) . . ?
O25 Dy4 N10 70.7(3) . . ?
O25 Dy4 N3 72.8(3) . . ?
O5 Dy4 Dy3 97.51(17) . . ?
O5 Dy4 Dy5 36.83(17) . . ?
O5 Dy4 O26 73.7(2) . . ?
O5 Dy4 O3 105.0(2) . . ?
O5 Dy4 O15 68.8(2) . . ?
O5 Dy4 N10 131.0(3) . . ?
O5 Dy4 N3 74.2(3) . . ?
O26 Dy4 Dy3 165.81(16) . . ?
O26 Dy4 Dy5 45.03(16) . . ?
O26 Dy4 N10 85.9(2) . . ?
O26 Dy4 N3 74.4(3) . . ?
O3 Dy4 Dy3 34.86(16) . . ?
O3 Dy4 Dy5 140.50(17) . . ?
O3 Dy4 O26 135.6(2) . . ?
O3 Dy4 O15 158.6(2) . . ?
O3 Dy4 N10 120.0(3) . . ?
O3 Dy4 N3 63.2(3) . . ?
O15 Dy4 Dy3 123.97(16) . . ?
O15 Dy4 Dy5 41.56(15) . . ?
O15 Dy4 O26 63.9(2) . . ?
O15 Dy4 N10 62.2(2) . . ?
O15 Dy4 N3 130.0(3) . . ?
N10 Dy4 Dy3 108.18(18) . . ?
N10 Dy4 Dy5 99.22(19) . . ?
N3 Dy4 Dy3 92.6(2) . . ?
N3 Dy4 Dy5 89.4(2) . . ?
N3 Dy4 N10 142.2(3) . . ?
Dy1 Dy2 Dy3 132.160(18) . . ?
O13 Dy2 Dy3 32.85(17) . . ?
O13 Dy2 Dy1 111.46(17) . . ?
O13 Dy2 O1 90.9(2) . . ?
O13 Dy2 O22 128.1(2) . . ?
O13 Dy2 O21 153.7(2) . . ?
O13 Dy2 O7 67.9(2) . . ?
O13 Dy2 N6 121.6(3) . . ?
O13 Dy2 N7 89.6(2) . . ?
O13 Dy2 O11 90.0(2) . . ?
O1 Dy2 Dy3 98.48(16) . . ?
O1 Dy2 Dy1 37.21(16) . . ?
O1 Dy2 O21 75.1(2) . . ?
O1 Dy2 O7 103.4(2) . . ?
O1 Dy2 N6 72.0(3) . . ?
O1 Dy2 N7 130.2(3) . . ?
O1 Dy2 O11 68.3(2) . . ?
O22 Dy2 Dy3 106.83(19) . . ?
O22 Dy2 Dy1 119.08(18) . . ?
O22 Dy2 O1 137.6(2) . . ?
O22 Dy2 O21 73.7(2) . . ?
O22 Dy2 O7 81.0(3) . . ?
O22 Dy2 N6 73.0(3) . . ?
O22 Dy2 N7 73.0(3) . . ?
O22 Dy2 O11 120.2(3) . . ?
O21 Dy2 Dy3 168.69(16) . . ?
O21 Dy2 Dy1 45.41(16) . . ?
O21 Dy2 N6 75.7(3) . . ?
O21 Dy2 N7 83.1(2) . . ?
O7 Dy2 Dy3 35.09(16) . . ?
O7 Dy2 Dy1 139.20(18) . . ?
O7 Dy2 O21 136.5(2) . . ?
O7 Dy2 N6 63.1(3) . . ?
O7 Dy2 N7 122.6(3) . . ?
O7 Dy2 O11 156.7(2) . . ?
N6 Dy2 Dy3 93.5(2) . . ?
N6 Dy2 Dy1 87.8(2) . . ?
N6 Dy2 N7 143.7(3) . . ?
N7 Dy2 Dy3 108.02(18) . . ?
N7 Dy2 Dy1 97.9(2) . . ?
O11 Dy2 Dy3 122.57(16) . . ?
O11 Dy2 Dy1 41.53(16) . . ?
O11 Dy2 O21 64.2(2) . . ?
O11 Dy2 N6 129.0(3) . . ?
O11 Dy2 N7 61.9(3) . . ?
Dy2 Dy3 Dy4 110.945(16) . . ?
O13 Dy3 Dy4 95.33(16) . . ?
O13 Dy3 Dy2 32.41(16) . . ?
O13 Dy3 O9 95.8(2) . . ?
O13 Dy3 O23 100.7(2) . . ?
O13 Dy3 O3 91.5(2) . . ?
O13 Dy3 N4 127.6(2) . . ?
O13 Dy3 O7 67.0(2) . . ?
O13 Dy3 N1 80.8(2) . . ?
O9 Dy3 Dy4 31.73(16) . . ?
O9 Dy3 Dy2 94.70(16) . . ?
O9 Dy3 O3 66.2(2) . . ?
O9 Dy3 N4 82.6(2) . . ?
O9 Dy3 O7 92.1(2) . . ?
O9 Dy3 N1 126.6(2) . . ?
O24 Dy3 Dy4 87.81(18) . . ?
O24 Dy3 Dy2 161.23(18) . . ?
O24 Dy3 O13 151.4(2) . . ?
O24 Dy3 O9 101.5(2) . . ?
O24 Dy3 O23 73.3(2) . . ?
O24 Dy3 O3 75.1(2) . . ?
O24 Dy3 N4 77.6(3) . . ?
O24 Dy3 O7 134.1(2) . . ?
O24 Dy3 N1 70.5(3) . . ?
O23 Dy3 Dy4 161.12(17) . . ?
O23 Dy3 Dy2 87.92(17) . . ?
O23 Dy3 O9 152.7(2) . . ?
O23 Dy3 O3 134.3(2) . . ?
O23 Dy3 N4 70.1(3) . . ?
O23 Dy3 O7 74.8(2) . . ?
O23 Dy3 N1 77.8(3) . . ?
O3 Dy3 Dy4 34.45(17) . . ?
O3 Dy3 Dy2 120.74(17) . . ?
O3 Dy3 N4 132.7(3) . . ?
O3 Dy3 N1 60.7(3) . . ?
N4 Dy3 Dy4 107.49(19) . . ?
N4 Dy3 Dy2 95.31(18) . . ?
N4 Dy3 N1 139.9(3) . . ?
O7 Dy3 Dy4 121.23(17) . . ?
O7 Dy3 Dy2 34.58(17) . . ?
O7 Dy3 O3 148.3(2) . . ?
O7 Dy3 N4 60.8(2) . . ?
O7 Dy3 N1 132.2(3) . . ?
N1 Dy3 Dy4 95.12(19) . . ?
N1 Dy3 Dy2 107.11(18) . . ?
O1 Dy1 Dy2 38.40(18) . . ?
O1 Dy1 O18 87.8(3) . . ?
O1 Dy1 O19 155.8(3) . . ?
O1 Dy1 O17 91.9(3) . . ?
O1 Dy1 O21 73.2(2) . . ?
O1 Dy1 O20 83.3(3) . . ?
O1 Dy1 N9 132.9(3) . . ?
O1 Dy1 O11 69.3(2) . . ?
O18 Dy1 Dy2 101.7(2) . . ?
O18 Dy1 O19 110.1(3) . . ?
O18 Dy1 O21 138.1(3) . . ?
O18 Dy1 O20 146.4(3) . . ?
O18 Dy1 N9 78.0(3) . . ?
O18 Dy1 O11 76.4(3) . . ?
O19 Dy1 Dy2 142.83(18) . . ?
O19 Dy1 O21 100.7(2) . . ?
O19 Dy1 N9 68.7(3) . . ?
O19 Dy1 O11 129.4(2) . . ?
O17 Dy1 Dy2 130.1(2) . . ?
O17 Dy1 O18 73.5(3) . . ?
O17 Dy1 O19 78.6(3) . . ?
O17 Dy1 O21 142.1(3) . . ?
O17 Dy1 O20 74.5(3) . . ?
O17 Dy1 N9 125.1(3) . . ?
O17 Dy1 O11 145.0(3) . . ?
O21 Dy1 Dy2 42.19(15) . . ?
O20 Dy1 Dy2 91.17(19) . . ?
O20 Dy1 O19 72.7(3) . . ?
O20 Dy1 O21 69.3(2) . . ?
O20 Dy1 N9 130.1(3) . . ?
O20 Dy1 O11 129.0(3) . . ?
N9 Dy1 Dy2 100.9(2) . . ?
N9 Dy1 O21 88.0(3) . . ?
O11 Dy1 Dy2 41.50(17) . . ?
O11 Dy1 O21 62.0(2) . . ?
O11 Dy1 N9 63.8(3) . . ?
O28 Dy5 Dy4 145.9(2) . . ?
O28 Dy5 N12 70.0(3) . . ?
O28 Dy5 O26 103.1(3) . . ?
O28 Dy5 O15 133.8(3) . . ?
O27 Dy5 Dy4 89.58(18) . . ?
O27 Dy5 O28 73.6(3) . . ?
O27 Dy5 N12 126.3(3) . . ?
O27 Dy5 O26 69.6(2) . . ?
O27 Dy5 O15 128.6(2) . . ?
O5 Dy5 Dy4 37.86(17) . . ?
O5 Dy5 O28 151.9(3) . . ?
O5 Dy5 O27 79.0(3) . . ?
O5 Dy5 O30 86.1(3) . . ?
O5 Dy5 N12 134.3(3) . . ?
O5 Dy5 O29 106.7(3) . . ?
O5 Dy5 O26 72.6(2) . . ?
O5 Dy5 O15 69.9(2) . . ?
O30 Dy5 Dy4 123.9(2) . . ?
O30 Dy5 O28 81.1(3) . . ?
O30 Dy5 O27 75.7(3) . . ?
O30 Dy5 N12 133.2(3) . . ?
O30 Dy5 O29 73.5(3) . . ?
O30 Dy5 O26 142.0(3) . . ?
O30 Dy5 O15 138.4(3) . . ?
N12 Dy5 Dy4 99.18(19) . . ?
N12 Dy5 O26 81.7(3) . . ?
O29 Dy5 Dy4 114.49(19) . . ?
O29 Dy5 O28 93.5(3) . . ?
O29 Dy5 O27 148.1(3) . . ?
O29 Dy5 N12 72.5(3) . . ?
O29 Dy5 O26 142.2(2) . . ?
O29 Dy5 O15 81.4(2) . . ?
O26 Dy5 Dy4 42.83(15) . . ?
O15 Dy5 Dy4 41.83(17) . . ?
O15 Dy5 N12 64.7(3) . . ?
O15 Dy5 O26 62.6(2) . . ?
Dy2 O13 Dy3 114.7(3) . . ?
C28 O13 Dy2 122.1(6) . . ?
C28 O13 Dy3 123.1(6) . . ?
Dy4 O9 Dy3 115.6(3) . . ?
C19 O9 Dy4 121.9(6) . . ?
C19 O9 Dy3 122.3(6) . . ?
Dy1 O1 Dy2 104.4(3) . . ?
C1 O1 Dy2 128.6(6) . . ?
C1 O1 Dy1 124.5(6) . . ?
C58 O25 Dy4 137.3(7) . . ?
C55 O24 Dy3 135.9(7) . . ?
C65 O28 Dy5 130.4(9) . . ?
C63 O27 Dy5 132.1(7) . . ?
C32 O14 C29 105.9(8) . . ?
C20 O10 C23 105.6(9) . . ?
Dy5 O5 Dy4 105.3(3) . . ?
C10 O5 Dy4 128.3(6) . . ?
C10 O5 Dy5 122.3(6) . . ?
C70 O30 Dy5 135.3(8) . . ?
O16 N12 Dy5 124.3(6) . . ?
C35 N12 Dy5 121.2(7) . . ?
C35 N12 O16 114.4(9) . . ?
C68 O29 Dy5 135.8(7) . . ?
C50 O22 Dy2 137.6(7) . . ?
C40 O18 Dy1 132.1(8) . . ?
C53 O23 Dy3 136.1(7) . . ?
Dy4 O26 Dy5 92.1(2) . . ?
C60 O26 Dy4 132.5(7) . . ?
C60 O26 Dy5 134.7(7) . . ?
C43 O19 Dy1 133.5(8) . . ?
C38 O17 Dy1 135.1(9) . . ?
Dy2 O21 Dy1 92.4(2) . . ?
C48 O21 Dy2 131.5(7) . . ?
C48 O21 Dy1 135.7(7) . . ?
Dy4 O3 Dy3 110.7(3) . . ?
C7 O3 Dy4 124.8(7) . . ?
C7 O3 Dy3 119.1(7) . . ?
C45 O20 Dy1 135.4(8) . . ?
N5 N4 Dy3 110.1(6) . . ?
C15 N4 Dy3 137.5(7) . . ?
C15 N4 N5 111.2(9) . . ?
N9 O12 H12 109.5 . . ?
C16 N5 N4 111.1(8) . . ?
N12 O16 H16 109.5 . . ?
O12 N9 Dy1 123.6(6) . . ?
C26 N9 Dy1 120.6(7) . . ?
C26 N9 O12 115.8(9) . . ?
Dy2 O7 Dy3 110.3(3) . . ?
C16 O7 Dy2 126.0(6) . . ?
C16 O7 Dy3 118.2(6) . . ?
C11 O6 C14 105.9(9) . . ?
N2 N1 Dy3 110.9(6) . . ?
C6 N1 Dy3 134.5(8) . . ?
C6 N1 N2 112.0(9) . . ?
C25 N8 N7 112.5(9) . . ?
C5 O2 C2 107.4(8) . . ?
Dy5 O15 Dy4 96.6(2) . . ?
C34 O15 Dy4 115.4(6) . . ?
C34 O15 Dy5 117.6(6) . . ?
N11 N10 Dy4 113.8(6) . . ?
C33 N10 Dy4 132.3(7) . . ?
C33 N10 N11 110.6(8) . . ?
N3 O4 H4 109.5 . . ?
O15 C34 C35 117.7(9) . . ?
N11 C34 O15 128.2(10) . . ?
N11 C34 C35 114.0(9) . . ?
O4 N3 Dy4 126.6(6) . . ?
C8 N3 Dy4 120.5(7) . . ?
C8 N3 O4 112.2(9) . . ?
O22 C50 C51 117.4(10) . . ?
O22 C50 C49 124.3(10) . . ?
C49 C50 C51 118.2(10) . . ?
C7 N2 N1 112.1(9) . . ?
N6 O8 H8 109.5 . . ?
N9 C26 C25 112.7(10) . . ?
N9 C26 C27 123.4(10) . . ?
C25 C26 C27 123.5(10) . . ?
N5 C16 O7 126.7(9) . . ?
N5 C16 C17 114.9(9) . . ?
O7 C16 C17 118.1(9) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C34 N11 N10 110.8(8) . . ?
O27 C63 C64 122.6(11) . . ?
O27 C63 C62 117.8(11) . . ?
C64 C63 C62 119.7(11) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
O8 N6 Dy2 126.7(6) . . ?
C17 N6 Dy2 120.8(7) . . ?
C17 N6 O8 112.4(9) . . ?
O9 C19 H19A 109.6 . . ?
O9 C19 H19B 109.6 . . ?
O9 C19 C20 110.4(9) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
N8 N7 Dy2 114.5(6) . . ?
C24 N7 Dy2 132.0(8) . . ?
C24 N7 N8 112.0(9) . . ?
O14 C32 C33 117.2(9) . . ?
C31 C32 O14 109.8(10) . . ?
C31 C32 C33 132.8(10) . . ?
O30 C70 C71 116.3(12) . . ?
O30 C70 C69 123.9(10) . . ?
C69 C70 C71 119.8(11) . . ?
N12 C35 C34 111.8(9) . . ?
N12 C35 C36 126.8(10) . . ?
C36 C35 C34 121.1(9) . . ?
O6 C11 C10 114.8(10) . . ?
O6 C11 C12 111.7(10) . . ?
C12 C11 C10 133.2(11) . . ?
O10 C20 C19 114.5(9) . . ?
C21 C20 O10 109.8(10) . . ?
C21 C20 C19 135.6(11) . . ?
C32 C31 H31 126.6 . . ?
C32 C31 C30 106.8(10) . . ?
C30 C31 H31 126.6 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C70 C69 H69 117.6 . . ?
C68 C69 C70 124.9(11) . . ?
C68 C69 H69 117.6 . . ?
N7 C24 H24 117.5 . . ?
N7 C24 C23 124.9(11) . . ?
C23 C24 H24 117.5 . . ?
O24 C55 C54 125.5(10) . . ?
O24 C55 C56 115.7(10) . . ?
C54 C55 C56 118.8(11) . . ?
C2 C3 H3 126.9 . . ?
C2 C3 C4 106.3(10) . . ?
C4 C3 H3 126.9 . . ?
O3 C7 C8 117.8(10) . . ?
N2 C7 O3 125.3(10) . . ?
N2 C7 C8 116.9(10) . . ?
O14 C29 C28 114.7(9) . . ?
C30 C29 O14 110.2(9) . . ?
C30 C29 C28 135.0(10) . . ?
O25 C58 C59 124.1(11) . . ?
O25 C58 C57 115.9(11) . . ?
C59 C58 C57 120.0(11) . . ?
O10 C23 C24 115.5(10) . . ?
C22 C23 O10 110.5(11) . . ?
C22 C23 C24 133.7(11) . . ?
C31 C30 H30 126.4 . . ?
C29 C30 C31 107.3(10) . . ?
C29 C30 H30 126.4 . . ?
O23 C53 C52 116.3(10) . . ?
O23 C53 C54 124.7(11) . . ?
C54 C53 C52 119.0(11) . . ?
N3 C8 C7 112.1(10) . . ?
N3 C8 C9 126.8(11) . . ?
C9 C8 C7 121.1(11) . . ?
N10 C33 C32 123.6(10) . . ?
N10 C33 H33 118.2 . . ?
C32 C33 H33 118.2 . . ?
O1 C1 H1A 108.9 . . ?
O1 C1 H1B 108.9 . . ?
O1 C1 C2 113.3(9) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
N4 C15 H15 118.0 . . ?
N4 C15 C14 123.9(10) . . ?
C14 C15 H15 118.0 . . ?
C50 C49 H49 116.9 . . ?
C48 C49 C50 126.1(10) . . ?
C48 C49 H49 116.9 . . ?
O26 C60 C59 124.2(11) . . ?
O26 C60 C61 115.9(10) . . ?
C59 C60 C61 119.9(10) . . ?
N6 C17 C16 111.5(9) . . ?
N6 C17 C18 125.1(10) . . ?
C18 C17 C16 123.2(10) . . ?
N1 C6 H6 118.1 . . ?
N1 C6 C5 123.8(10) . . ?
C5 C6 H6 118.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C21 H21 126.8 . . ?
C20 C21 C22 106.4(11) . . ?
C22 C21 H21 126.8 . . ?
C55 C54 H54 118.0 . . ?
C53 C54 C55 124.0(11) . . ?
C53 C54 H54 118.0 . . ?
C58 C59 H59 116.5 . . ?
C60 C59 C58 127.1(11) . . ?
C60 C59 H59 116.5 . . ?
C14 C13 H13 126.9 . . ?
C14 C13 C12 106.2(10) . . ?
C12 C13 H13 126.9 . . ?
O21 C48 C49 125.9(10) . . ?
O21 C48 C47 114.5(10) . . ?
C49 C48 C47 119.6(10) . . ?
O6 C14 C15 116.1(10) . . ?
C13 C14 O6 111.3(10) . . ?
C13 C14 C15 132.6(11) . . ?
O2 C2 C1 115.5(9) . . ?
C3 C2 O2 110.0(9) . . ?
C3 C2 C1 133.8(10) . . ?
O5 C10 C11 110.6(9) . . ?
O5 C10 H10A 109.5 . . ?
O5 C10 H10B 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C23 C22 C21 107.7(11) . . ?
C23 C22 H22 126.2 . . ?
C21 C22 H22 126.2 . . ?
O2 C5 C6 117.3(10) . . ?
C4 C5 O2 109.4(10) . . ?
C4 C5 C6 133.3(10) . . ?
O29 C68 C69 124.1(11) . . ?
O29 C68 C67 117.1(11) . . ?
C69 C68 C67 118.8(11) . . ?
C3 C4 H4A 126.5 . . ?
C5 C4 C3 107.0(10) . . ?
C5 C4 H4A 126.5 . . ?
O19 C43 C44 125.2(12) . . ?
O19 C43 C42 115.0(12) . . ?
C44 C43 C42 119.8(11) . . ?
C63 C64 H64 116.3 . . ?
C63 C64 C65 127.4(12) . . ?
C65 C64 H64 116.3 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Dy2 O11 Dy1 97.0(2) . . ?
C25 O11 Dy2 119.2(7) . . ?
C25 O11 Dy1 116.9(6) . . ?
O13 C28 C29 111.1(8) . . ?
O13 C28 H28A 109.4 . . ?
O13 C28 H28B 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N8 C25 C26 116.2(10) . . ?
N8 C25 O11 125.8(10) . . ?
O11 C25 C26 117.8(10) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O18 C40 C39 125.6(13) . . ?
O18 C40 C41 115.5(13) . . ?
C39 C40 C41 118.9(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C12 C13 105.0(10) . . ?
C11 C12 H12A 127.5 . . ?
C13 C12 H12A 127.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O20 C45 C44 122.2(12) . . ?
O20 C45 C46 117.7(12) . . ?
C44 C45 C46 120.1(11) . . ?
C43 C44 C45 126.6(12) . . ?
C43 C44 H44 116.7 . . ?
C45 C44 H44 116.7 . . ?
O17 C38 C39 124.2(14) . . ?
O17 C38 C37 113.6(14) . . ?
C39 C38 C37 122.2(14) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C39 C38 124.6(14) . . ?
C40 C39 H39 117.7 . . ?
C38 C39 H39 117.7 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O28 C65 C64 124.9(13) . . ?
O28 C65 C66 113.5(14) . . ?
C64 C65 C66 121.2(13) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy4 O9 C19 C20 -77.6(9) . . . . ?
Dy4 O25 C58 C59 -18(2) . . . . ?
Dy4 O25 C58 C57 162.0(9) . . . . ?
Dy4 O5 C10 C11 101.5(9) . . . . ?
Dy4 O26 C60 C59 3.6(17) . . . . ?
Dy4 O26 C60 C61 -176.2(7) . . . . ?
Dy4 O3 C7 N2 175.2(8) . . . . ?
Dy4 O3 C7 C8 -6.7(13) . . . . ?
Dy4 O15 C34 N11 -30.4(14) . . . . ?
Dy4 O15 C34 C35 144.7(7) . . . . ?
Dy4 N10 N11 C34 18.6(10) . . . . ?
Dy4 N10 C33 C32 -20.7(17) . . . . ?
Dy4 N3 C8 C7 12.6(13) . . . . ?
Dy4 N3 C8 C9 -169.4(10) . . . . ?
Dy2 O13 C28 C29 -78.4(9) . . . . ?
Dy2 O1 C1 C2 96.7(10) . . . . ?
Dy2 O22 C50 C51 174.3(7) . . . . ?
Dy2 O22 C50 C49 -6.9(17) . . . . ?
Dy2 O21 C48 C49 10.1(16) . . . . ?
Dy2 O21 C48 C47 -169.8(7) . . . . ?
Dy2 O7 C16 N5 177.7(8) . . . . ?
Dy2 O7 C16 C17 -8.4(13) . . . . ?
Dy2 N6 C17 C16 0.0(12) . . . . ?
Dy2 N6 C17 C18 175.7(8) . . . . ?
Dy2 N7 C24 C23 -14.8(17) . . . . ?
Dy2 O11 C25 N8 -23.3(14) . . . . ?
Dy2 O11 C25 C26 150.4(7) . . . . ?
Dy3 O13 C28 C29 105.9(8) . . . . ?
Dy3 O9 C19 C20 107.0(8) . . . . ?
Dy3 O24 C55 C54 -8.0(18) . . . . ?
Dy3 O24 C55 C56 172.0(7) . . . . ?
Dy3 O23 C53 C52 -175.4(7) . . . . ?
Dy3 O23 C53 C54 4.8(17) . . . . ?
Dy3 O3 C7 N2 -33.3(14) . . . . ?
Dy3 O3 C7 C8 144.9(8) . . . . ?
Dy3 N4 N5 C16 25.4(10) . . . . ?
Dy3 N4 C15 C14 -15.9(18) . . . . ?
Dy3 O7 C16 N5 -31.1(14) . . . . ?
Dy3 O7 C16 C17 142.9(8) . . . . ?
Dy3 N1 N2 C7 21.0(10) . . . . ?
Dy3 N1 C6 C5 -24.3(17) . . . . ?
Dy1 O1 C1 C2 -104.0(9) . . . . ?
Dy1 O18 C40 C39 -29(2) . . . . ?
Dy1 O18 C40 C41 153.0(9) . . . . ?
Dy1 O19 C43 C44 -7.6(18) . . . . ?
Dy1 O19 C43 C42 171.4(7) . . . . ?
Dy1 O17 C38 C39 8(2) . . . . ?
Dy1 O17 C38 C37 -171.4(10) . . . . ?
Dy1 O21 C48 C49 -178.5(7) . . . . ?
Dy1 O21 C48 C47 1.5(14) . . . . ?
Dy1 O20 C45 C44 20.3(19) . . . . ?
Dy1 O20 C45 C46 -162.1(10) . . . . ?
Dy1 N9 C26 C25 1.1(12) . . . . ?
Dy1 N9 C26 C27 174.7(8) . . . . ?
Dy1 O11 C25 N8 -139.4(9) . . . . ?
Dy1 O11 C25 C26 34.4(12) . . . . ?
Dy5 O28 C65 C64 -16(2) . . . . ?
Dy5 O28 C65 C66 170.8(11) . . . . ?
Dy5 O27 C63 C64 24.9(16) . . . . ?
Dy5 O27 C63 C62 -156.1(8) . . . . ?
Dy5 O5 C10 C11 -104.5(9) . . . . ?
Dy5 O30 C70 C71 165.1(8) . . . . ?
Dy5 O30 C70 C69 -15.7(19) . . . . ?
Dy5 N12 C35 C34 7.4(12) . . . . ?
Dy5 N12 C35 C36 -178.5(9) . . . . ?
Dy5 O29 C68 C69 6.9(18) . . . . ?
Dy5 O29 C68 C67 -171.6(8) . . . . ?
Dy5 O26 C60 C59 170.9(9) . . . . ?
Dy5 O26 C60 C61 -8.9(15) . . . . ?
Dy5 O15 C34 N11 -143.5(9) . . . . ?
Dy5 O15 C34 C35 31.6(11) . . . . ?
O9 C19 C20 O10 -48.4(11) . . . . ?
O9 C19 C20 C21 127.2(13) . . . . ?
O1 C1 C2 O2 -56.6(12) . . . . ?
O1 C1 C2 C3 134.1(13) . . . . ?
O25 C58 C59 C60 7(2) . . . . ?
O24 C55 C54 C53 1.7(19) . . . . ?
O27 C63 C64 C65 3(2) . . . . ?
O14 C32 C31 C30 0.8(13) . . . . ?
O14 C32 C33 N10 -12.4(17) . . . . ?
O14 C29 C30 C31 2.7(12) . . . . ?
O14 C29 C28 O13 -46.4(12) . . . . ?
O10 C20 C21 C22 1.7(13) . . . . ?
O10 C23 C22 C21 0.5(14) . . . . ?
O30 C70 C69 C68 1(2) . . . . ?
O22 C50 C49 C48 3.4(18) . . . . ?
O18 C40 C39 C38 12(2) . . . . ?
O23 C53 C54 C55 -0.2(19) . . . . ?
O26 C60 C59 C58 0(2) . . . . ?
O19 C43 C44 C45 -8(2) . . . . ?
O17 C38 C39 C40 -1(3) . . . . ?
O3 C7 C8 N3 -4.7(15) . . . . ?
O3 C7 C8 C9 177.3(11) . . . . ?
O20 C45 C44 C43 2(2) . . . . ?
N4 N5 C16 O7 -0.3(15) . . . . ?
N4 N5 C16 C17 -174.4(9) . . . . ?
N4 C15 C14 O6 -6.0(17) . . . . ?
N4 C15 C14 C13 172.1(13) . . . . ?
O12 N9 C26 C25 -177.8(9) . . . . ?
O12 N9 C26 C27 -4.2(16) . . . . ?
N5 N4 C15 C14 178.9(10) . . . . ?
N5 C16 C17 N6 179.5(9) . . . . ?
N5 C16 C17 C18 3.7(16) . . . . ?
O16 N12 C35 C34 -176.0(9) . . . . ?
O16 N12 C35 C36 -2.0(16) . . . . ?
N9 C26 C25 N8 151.2(10) . . . . ?
N9 C26 C25 O11 -23.1(14) . . . . ?
O7 C16 C17 N6 4.9(14) . . . . ?
O7 C16 C17 C18 -171.0(10) . . . . ?
O6 C11 C10 O5 -59.7(12) . . . . ?
O6 C11 C12 C13 1.2(14) . . . . ?
N1 N2 C7 O3 4.3(15) . . . . ?
N1 N2 C7 C8 -173.9(9) . . . . ?
N1 C6 C5 O2 -6.1(17) . . . . ?
N1 C6 C5 C4 170.9(13) . . . . ?
N8 N7 C24 C23 -179.6(10) . . . . ?
O2 C5 C4 C3 0.2(13) . . . . ?
O15 C34 N11 N10 6.4(15) . . . . ?
O15 C34 C35 N12 -25.6(13) . . . . ?
O15 C34 C35 C36 160.0(10) . . . . ?
O4 N3 C8 C7 -176.2(9) . . . . ?
O4 N3 C8 C9 1.7(18) . . . . ?
C50 C49 C48 O21 -5.5(18) . . . . ?
C50 C49 C48 C47 174.4(10) . . . . ?
N2 N1 C6 C5 176.5(10) . . . . ?
N2 C7 C8 N3 173.6(10) . . . . ?
N2 C7 C8 C9 -4.4(17) . . . . ?
O8 N6 C17 C16 -177.2(8) . . . . ?
O8 N6 C17 C18 -1.5(15) . . . . ?
C51 C50 C49 C48 -177.8(10) . . . . ?
N11 N10 C33 C32 -178.3(10) . . . . ?
N11 C34 C35 N12 150.2(10) . . . . ?
N11 C34 C35 C36 -24.2(15) . . . . ?
C63 C64 C65 O28 -8(3) . . . . ?
C63 C64 C65 C66 165.1(15) . . . . ?
C52 C53 C54 C55 -180.0(11) . . . . ?
C19 C20 C21 C22 -174.1(12) . . . . ?
N7 N8 C25 C26 -171.0(9) . . . . ?
N7 N8 C25 O11 2.9(15) . . . . ?
N7 C24 C23 O10 -15.3(17) . . . . ?
N7 C24 C23 C22 172.1(13) . . . . ?
C32 O14 C29 C30 -2.2(11) . . . . ?
C32 O14 C29 C28 176.8(9) . . . . ?
C32 C31 C30 C29 -2.1(13) . . . . ?
C70 C69 C68 O29 3.7(19) . . . . ?
C70 C69 C68 C67 -177.7(12) . . . . ?
C35 C34 N11 N10 -168.8(8) . . . . ?
C11 O6 C14 C15 177.9(10) . . . . ?
C11 O6 C14 C13 -0.6(13) . . . . ?
C20 O10 C23 C24 -173.7(9) . . . . ?
C20 O10 C23 C22 0.6(12) . . . . ?
C20 C21 C22 C23 -1.3(14) . . . . ?
C31 C32 C33 N10 173.9(12) . . . . ?
C71 C70 C69 C68 179.7(12) . . . . ?
C24 C23 C22 C21 173.4(12) . . . . ?
C29 O14 C32 C31 0.8(12) . . . . ?
C29 O14 C32 C33 -174.3(9) . . . . ?
C23 O10 C20 C19 175.3(9) . . . . ?
C23 O10 C20 C21 -1.4(12) . . . . ?
C30 C29 C28 O13 132.3(13) . . . . ?
C33 N10 N11 C34 -179.3(9) . . . . ?
C33 C32 C31 C30 174.9(12) . . . . ?
C15 N4 N5 C16 -165.2(9) . . . . ?
C6 N1 N2 C7 -174.8(10) . . . . ?
C6 C5 C4 C3 -177.0(12) . . . . ?
C14 O6 C11 C10 -174.5(9) . . . . ?
C14 O6 C11 C12 -0.4(13) . . . . ?
C14 C13 C12 C11 -1.5(15) . . . . ?
C2 O2 C5 C6 177.8(9) . . . . ?
C2 O2 C5 C4 0.1(12) . . . . ?
C2 C3 C4 C5 -0.4(13) . . . . ?
C10 C11 C12 C13 173.9(12) . . . . ?
C57 C58 C59 C60 -173.1(13) . . . . ?
C61 C60 C59 C58 179.5(13) . . . . ?
C5 O2 C2 C3 -0.3(12) . . . . ?
C5 O2 C2 C1 -172.2(9) . . . . ?
C4 C3 C2 O2 0.5(13) . . . . ?
C4 C3 C2 C1 170.2(12) . . . . ?
C62 C63 C64 C65 -175.5(14) . . . . ?
C28 C29 C30 C31 -176.0(11) . . . . ?
C25 N8 N7 Dy2 16.3(11) . . . . ?
C25 N8 N7 C24 -176.1(10) . . . . ?
C12 C11 C10 O5 127.8(14) . . . . ?
C12 C13 C14 O6 1.3(15) . . . . ?
C12 C13 C14 C15 -176.9(13) . . . . ?
C56 C55 C54 C53 -178.3(11) . . . . ?
C27 C26 C25 N8 -22.4(16) . . . . ?
C27 C26 C25 O11 163.2(10) . . . . ?
C42 C43 C44 C45 173.5(12) . . . . ?
C46 C45 C44 C43 -175.9(13) . . . . ?
C41 C40 C39 C38 -169.5(14) . . . . ?
C37 C38 C39 C40 177.8(15) . . . . ?

_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 1993427'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-10-04
_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         'C71 H86 Gd5 N12 O30, 2[CH4O], 2[CH2Cl2]'
_chemical_formula_sum            'C75 H98 Gd5 N12 O32 Cl4'
_chemical_formula_weight         2607.73
_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                   14.5276(9)
_cell_length_b                   15.8334(10)
_cell_length_c                   20.5190(12)
_cell_angle_alpha                86.122(3)
_cell_angle_beta                 74.422(3)
_cell_angle_gamma                89.583(3)
_cell_volume                     4535.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.608
_shelx_estimated_absorpt_T_min   0.447
_exptl_absorpt_coefficient_mu    3.685
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0908 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.7939.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            80003
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.066
_diffrn_ambient_temperature      150.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.979
_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                11294
_reflns_number_total             18172
_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       'Bruker APEX2'
_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 2008)'
_refine_diff_density_max         1.821
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         18172
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.037
_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)+(0.0774P)²+14.9694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C60) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C27(H27A,H27B), C18(H18A,H18B), C36(H36A,H36B), C59(H59A,H59B)
3.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C7(H7), C69(H69), C49(H49), C54(H54), C34(H34), C64(H64), C24(H24),
 C15(H15), C6(H6), C31(H31), C22(H22), C16(H16), C4(H4), C13(H13A), C33(H33),
 C44(H44), C39(H39)
3.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C2(H2A,H2B,H2C), C11(H11A,H11B,
 H11C), C56(H56A,H56B,H56C), C71(H71A,H71B,H71C), C66(H66A,H66B,H66C), C20(H20A,
 H20B,H20C), C47(H47A,H47B,H47C), C41(H41A,H41B,H41C), C29(H29A,H29B,H29C),
 C67(H67A,H67B,H67C), C62(H62A,H62B,H62C), C57(H57A,H57B,H57C), C46(H46A,H46B,
 H46C), C42(H42A,H42B,H42C), C37(H37A,H37B,H37C), C61(H61A,H61B,H61C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O9(H9), O5(H5), O13(H13)
;
_atom_sites_solution_hydrogens   geom
_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 0.31269(4) -0.07619(3) 0.71666(2) 0.03288(13) Uani 1 1 d . . . . .
Gd4 Gd 0.46708(4) 0.25760(3) 0.81558(2) 0.03221(13) Uani 1 1 d . . . . .
Gd3 Gd 0.32343(4) 0.17057(3) 0.69697(2) 0.03285(13) Uani 1 1 d . . . . .
Gd5 Gd 0.67670(4) 0.39678(3) 0.77764(3) 0.03611(14) Uani 1 1 d . . . . .
Gd1 Gd 0.11362(4) -0.22672(3) 0.75404(3) 0.03667(14) Uani 1 1 d . . . . .
O16 O 0.1592(5) -0.0938(4) 0.7050(3) 0.0365(16) Uani 1 1 d . . . . .
O25 O 0.5763(6) 0.5122(4) 0.8157(4) 0.0436(18) Uani 1 1 d . . . . .
O20 O 0.1560(6) -0.2671(5) 0.6403(4) 0.0481(19) Uani 1 1 d . . . . .
O14 O 0.3155(5) 0.2518(4) 0.7927(3) 0.0326(15) Uani 1 1 d . . . . .
O24 O 0.3021(5) 0.3102(4) 0.6588(3) 0.0396(17) Uani 1 1 d . . . . .
O8 O 0.2708(5) 0.0488(4) 0.7675(3) 0.0303(15) Uani 1 1 d . . . . .
O10 O 0.3701(5) 0.0425(4) 0.6413(3) 0.0344(16) Uani 1 1 d . . . . .
O4 O 0.4677(5) 0.1770(4) 0.7258(3) 0.0342(16) Uani 1 1 d . . . . .
O23 O 0.2329(5) 0.1654(5) 0.6182(3) 0.0413(18) Uani 1 1 d . . . . .
O12 O 0.5472(5) 0.3651(4) 0.7408(3) 0.0379(17) Uani 1 1 d . . . . .
O6 O 0.6407(5) 0.2460(4) 0.7979(3) 0.0333(15) Uani 1 1 d . . . . .
O30 O 0.5402(5) 0.3478(4) 0.8823(3) 0.0352(16) Uani 1 1 d . . . . .
O28 O 0.7168(7) 0.4979(5) 0.6879(4) 0.056(2) Uani 1 1 d . . . . .
O2 O 0.2105(5) -0.1557(4) 0.8148(3) 0.0358(16) Uani 1 1 d . . . . .
O18 O -0.0008(6) -0.1618(5) 0.8388(4) 0.049(2) Uani 1 1 d . . . . .
O22 O 0.4647(5) -0.1241(5) 0.6665(4) 0.0434(18) Uani 1 1 d . . . . .
O21 O 0.2971(5) -0.2284(4) 0.7065(3) 0.0385(17) Uani 1 1 d . . . . .
O26 O 0.7668(6) 0.4902(5) 0.8242(4) 0.053(2) Uani 1 1 d . . . . .
O17 O -0.0258(6) -0.2227(6) 0.7208(5) 0.060(2) Uani 1 1 d . . . . .
O29 O 0.3747(5) 0.2424(5) 0.9273(4) 0.0417(18) Uani 1 1 d . . . . .
O7 O 0.3520(5) 0.0719(4) 0.8730(3) 0.0341(16) Uani 1 1 d . . . . .
O11 O 0.5012(6) 0.3220(5) 0.6182(3) 0.0416(18) Uani 1 1 d . . . . .
O19 O 0.0781(5) -0.3747(5) 0.7577(4) 0.0467(19) Uani 1 1 d . . . . .
O1 O 0.0871(6) -0.3796(5) 0.8883(5) 0.059(2) Uani 1 1 d . . . . .
H1 H 0.051675 -0.371937 0.927128 0.088 Uiso 1 1 calc GR . . . .
O3 O 0.5026(5) 0.0072(5) 0.7509(4) 0.0415(18) Uani 1 1 d . . . . .
O9 O 0.2936(6) -0.1567(5) 0.5585(4) 0.050(2) Uani 1 1 d . . . . .
H9 H 0.265179 -0.192930 0.588900 0.075 Uiso 1 1 calc GR . . . .
O27 O 0.8104(6) 0.3471(5) 0.6989(4) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.1960(9) -0.2791(7) 0.8893(5) 0.043(3) Uani 1 1 d . . . . .
C25 C 0.5789(10) 0.4381(8) 0.5651(6) 0.055(3) Uani 1 1 d . . . . .
H25 H 0.607599 0.492849 0.557202 0.066 Uiso 1 1 calc R . . . .
N6 N 0.5322(6) 0.1290(5) 0.8779(4) 0.036(2) Uani 1 1 d . . . . .
O15 O 0.0962(5) 0.0788(5) 0.7204(3) 0.0381(17) Uani 1 1 d . . . . .
C51 C 0.6125(8) -0.1922(8) 0.6212(6) 0.053(3) Uani 1 1 d . . . . .
H51A H 0.626251 -0.181251 0.571962 0.080 Uiso 1 1 calc GR . . . .
H51B H 0.639577 -0.246705 0.631585 0.080 Uiso 1 1 calc GR . . . .
H51C H 0.640921 -0.147046 0.640156 0.080 Uiso 1 1 calc GR . . . .
O5 O 0.8524(6) 0.3463(6) 0.8619(5) 0.060(2) Uani 1 1 d . . . . .
H5 H 0.851758 0.399434 0.857187 0.090 Uiso 1 1 calc GR . . . .
N9 N 0.4424(7) 0.1796(6) 0.5690(4) 0.042(2) Uani 1 1 d . . . . .
N8 N 0.4243(6) 0.1095(6) 0.5337(4) 0.038(2) Uani 1 1 d . . . . .
N12 N 0.1502(6) 0.2281(6) 0.7688(4) 0.038(2) Uani 1 1 d . . . . .
N5 N 0.6225(6) 0.1421(5) 0.8868(4) 0.036(2) Uani 1 1 d . . . . .
N4 N 0.7742(6) 0.3132(6) 0.8450(4) 0.038(2) Uani 1 1 d . . . . .
C7 C 0.6537(9) 0.0371(8) 0.7458(6) 0.052(3) Uani 1 1 d . . . . .
H7 H 0.714323 0.064715 0.734514 0.062 Uiso 1 1 calc R . . . .
N10 N 0.3576(7) 0.3910(6) 0.8378(4) 0.042(2) Uani 1 1 d . . . . .
N11 N 0.1624(7) 0.3002(6) 0.8027(5) 0.042(2) Uani 1 1 d . . . . .
C26 C 0.5353(9) 0.3985(7) 0.6256(5) 0.042(3) Uani 1 1 d . . . . .
C52 C 0.1524(9) 0.1806(8) 0.5326(6) 0.052(3) Uani 1 1 d . . . . .
H52A H 0.193902 0.141820 0.502956 0.077 Uiso 1 1 calc GR . . . .
H52B H 0.133105 0.226760 0.504982 0.077 Uiso 1 1 calc GR . . . .
H52C H 0.095461 0.149854 0.560340 0.077 Uiso 1 1 calc GR . . . .
N2 N 0.3347(7) -0.1950(6) 0.8618(4) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.3878(7) 0.0456(7) 0.5747(5) 0.034(2) Uani 1 1 d . . . . .
O13 O 0.3819(6) 0.4663(5) 0.8606(5) 0.056(2) Uani 1 1 d . . . . .
H13 H 0.440673 0.466848 0.857809 0.084 Uiso 1 1 calc GR . . . .
C68 C 0.3847(9) 0.2579(8) 0.9847(6) 0.048(3) Uani 1 1 d . . . . .
N1 N 0.1354(7) -0.3054(6) 0.8607(5) 0.045(2) Uani 1 1 d . . . . .
C14 C 0.3932(8) 0.0389(7) 0.9232(5) 0.039(2) Uani 1 1 d . . . . .
N7 N 0.3238(6) -0.0893(6) 0.5882(4) 0.038(2) Uani 1 1 d . . . . .
C3 C 0.2492(8) -0.2030(7) 0.8542(5) 0.037(2) Uani 1 1 d . . . . .
N3 N 0.3850(6) -0.1298(6) 0.8168(5) 0.041(2) Uani 1 1 d . . . . .
C23 C 0.5259(9) 0.3118(8) 0.5500(5) 0.046(3) Uani 1 1 d . . . . .
C70 C 0.5253(8) 0.3574(7) 0.9464(5) 0.041(3) Uani 1 1 d . . . . .
C12 C 0.6673(8) 0.2034(6) 0.8460(5) 0.037(2) Uani 1 1 d . . . . .
C50 C 0.5063(8) -0.1946(7) 0.6519(5) 0.037(2) Uani 1 1 d . . . . .
C53 C 0.2061(8) 0.2169(8) 0.5785(5) 0.042(3) Uani 1 1 d . . . . .
C69 C 0.4511(10) 0.3140(8) 0.9957(6) 0.056(3) Uani 1 1 d . . . . .
H69 H 0.446016 0.324352 1.041571 0.067 Uiso 1 1 calc R . . . .
C49 C 0.4565(8) -0.2732(7) 0.6609(5) 0.039(2) Uani 1 1 d . . . . .
H49 H 0.493644 -0.321517 0.646759 0.047 Uiso 1 1 calc R . . . .
C30 C 0.2471(8) 0.3066(7) 0.8109(5) 0.038(2) Uani 1 1 d . U . . .
C65 C 0.7893(11) 0.5134(8) 0.6377(6) 0.058(4) Uani 1 1 d . . . . .
C60 C 0.7610(10) 0.5691(9) 0.8321(7) 0.066(4) Uani 1 1 d . U . . .
C54 C 0.2239(9) 0.3042(7) 0.5735(6) 0.048(3) Uani 1 1 d . . . . .
H54 H 0.203201 0.337740 0.540023 0.057 Uiso 1 1 calc R . . . .
C34 C -0.0364(8) 0.0482(7) 0.6943(5) 0.040(3) Uani 1 1 d . . . . .
H34 H -0.081753 0.019332 0.677800 0.048 Uiso 1 1 calc R . . . .
C10 C 0.7560(8) 0.2341(7) 0.8616(5) 0.040(3) Uani 1 1 d . . . . .
C55 C 0.2693(8) 0.3450(7) 0.6136(5) 0.038(2) Uani 1 1 d . . . . .
C2 C 0.2187(10) -0.3251(8) 0.9499(6) 0.055(3) Uani 1 1 d . . . . .
H2A H 0.162777 -0.324237 0.989221 0.082 Uiso 1 1 calc GR . . . .
H2B H 0.272785 -0.297012 0.959789 0.082 Uiso 1 1 calc GR . . . .
H2C H 0.235122 -0.383828 0.939943 0.082 Uiso 1 1 calc GR . . . .
C11 C 0.8097(8) 0.1785(8) 0.9016(6) 0.045(3) Uani 1 1 d . . . . .
H11A H 0.878568 0.185653 0.881180 0.068 Uiso 1 1 calc GR . . . .
H11B H 0.791465 0.119133 0.900939 0.068 Uiso 1 1 calc GR . . . .
H11C H 0.793671 0.194658 0.948556 0.068 Uiso 1 1 calc GR . . . .
C64 C 0.8658(9) 0.4585(8) 0.6140(6) 0.051(3) Uani 1 1 d . . . . .
H64 H 0.915296 0.476205 0.574927 0.062 Uiso 1 1 calc R . . . .
C24 C 0.5733(10) 0.3807(8) 0.5150(6) 0.056(3) Uani 1 1 d . . . . .
H24 H 0.597848 0.389468 0.467187 0.067 Uiso 1 1 calc R . . . .
C15 C 0.3319(8) -0.0177(7) 0.9652(6) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.341950 -0.048389 1.004118 0.055 Uiso 1 1 calc R . . . .
C58 C 0.5958(11) 0.5904(7) 0.8185(5) 0.053(3) Uani 1 1 d . . . . .
C6 C 0.6285(9) -0.0390(8) 0.7875(6) 0.051(3) Uani 1 1 d . . . . .
H6 H 0.668043 -0.072074 0.809093 0.061 Uiso 1 1 calc R . . . .
C8 C 0.5761(8) 0.0639(7) 0.7248(5) 0.042(3) Uani 1 1 d . . . . .
C9 C 0.5525(8) 0.1408(7) 0.6877(5) 0.041(3) Uani 1 1 d . . . . .
H9A H 0.605688 0.182393 0.678835 0.049 Uiso 1 1 calc R . . . .
H9B H 0.544205 0.125977 0.643466 0.049 Uiso 1 1 calc R . . . .
C28 C 0.2703(8) 0.3855(7) 0.8389(6) 0.042(3) Uani 1 1 d . . . . .
C5 C 0.5360(9) -0.0545(7) 0.7899(6) 0.047(3) Uani 1 1 d . . . . .
C19 C 0.3584(8) -0.0276(7) 0.5440(5) 0.042(3) Uani 1 1 d . . . . .
C31 C 0.0634(8) 0.2168(7) 0.7673(5) 0.040(3) Uani 1 1 d . . . . .
H31 H 0.017373 0.257877 0.785659 0.048 Uiso 1 1 calc R . . . .
C56 C 0.2854(10) 0.4390(8) 0.6010(7) 0.059(3) Uani 1 1 d . . . . .
H56A H 0.262141 0.466139 0.643827 0.089 Uiso 1 1 calc GR . . . .
H56B H 0.250679 0.461097 0.568762 0.089 Uiso 1 1 calc GR . . . .
H56C H 0.353834 0.450989 0.582242 0.089 Uiso 1 1 calc GR . . . .
C27 C 0.5138(8) 0.4241(6) 0.6967(5) 0.037(2) Uani 1 1 d . U . . .
H27A H 0.543589 0.480118 0.696690 0.044 Uiso 1 1 calc R . . . .
H27B H 0.443768 0.430037 0.714599 0.044 Uiso 1 1 calc R . . . .
C18 C 0.2099(7) 0.0511(7) 0.8349(5) 0.034(2) Uani 1 1 d . U . . .
H18A H 0.157186 0.009324 0.841815 0.041 Uiso 1 1 calc R . . . .
H18B H 0.181474 0.108000 0.841321 0.041 Uiso 1 1 calc R . . . .
C71 C 0.5915(8) 0.4161(7) 0.9676(5) 0.042(3) Uani 1 1 d . . . . .
H71A H 0.655390 0.391432 0.958657 0.063 Uiso 1 1 calc GR . . . .
H71B H 0.567219 0.424050 1.016171 0.063 Uiso 1 1 calc GR . . . .
H71C H 0.594951 0.470887 0.941818 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.4959(8) 0.2366(7) 0.5279(5) 0.042(3) Uani 1 1 d . . . . .
H22 H 0.515740 0.227381 0.480943 0.051 Uiso 1 1 calc R . . . .
C66 C 0.7911(12) 0.6018(8) 0.6001(6) 0.076(5) Uani 1 1 d . . . . .
H66A H 0.736868 0.606347 0.580171 0.113 Uiso 1 1 calc GR . . . .
H66B H 0.850908 0.609260 0.564063 0.113 Uiso 1 1 calc GR . . . .
H66C H 0.786583 0.645663 0.632230 0.113 Uiso 1 1 calc GR . . . .
C17 C 0.2645(7) 0.0316(6) 0.8851(5) 0.032(2) Uani 1 1 d . . . . .
C32 C 0.0325(8) 0.1440(8) 0.7389(5) 0.044(3) Uani 1 1 d . . . . .
C36 C 0.1126(8) -0.0484(7) 0.6619(5) 0.039(2) Uani 1 1 d . . . . .
H36A H 0.071816 -0.088360 0.646672 0.047 Uiso 1 1 calc R . . . .
H36B H 0.161465 -0.025251 0.621234 0.047 Uiso 1 1 calc R . . . .
C16 C 0.2508(8) -0.0226(7) 0.9407(5) 0.036(2) Uani 1 1 d . . . . .
H16 H 0.196176 -0.057641 0.959837 0.044 Uiso 1 1 calc R . . . .
C48 C 0.3606(8) -0.2864(6) 0.6879(5) 0.033(2) Uani 1 1 d . . . . .
C20 C 0.3635(9) -0.0261(7) 0.4706(5) 0.044(3) Uani 1 1 d . . . . .
H20A H 0.303283 -0.004962 0.463302 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.374464 -0.083518 0.455313 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.416246 0.011148 0.444902 0.065 Uiso 1 1 calc GR . . . .
C4 C 0.4694(8) -0.1190(7) 0.8271(6) 0.046(3) Uani 1 1 d . . . . .
H4 H 0.487240 -0.155249 0.860411 0.055 Uiso 1 1 calc R . . . .
C35 C 0.0525(7) 0.0221(7) 0.6928(5) 0.036(2) Uani 1 1 d . . . . .
C13 C 0.4876(8) 0.0673(7) 0.9189(5) 0.041(3) Uani 1 1 d . . . . .
H13A H 0.520290 0.039016 0.948287 0.049 Uiso 1 1 calc R . . . .
C47 C 0.3240(8) -0.3764(7) 0.6991(7) 0.050(3) Uani 1 1 d . . . . .
H47A H 0.301742 -0.391840 0.747917 0.076 Uiso 1 1 calc GR . . . .
H47B H 0.375479 -0.414265 0.678180 0.076 Uiso 1 1 calc GR . . . .
H47C H 0.270834 -0.381575 0.678610 0.076 Uiso 1 1 calc GR . . . .
C33 C -0.0501(9) 0.1269(8) 0.7249(6) 0.051(3) Uani 1 1 d . . . . .
H33 H -0.106150 0.160284 0.733711 0.061 Uiso 1 1 calc R . . . .
C44 C 0.0869(10) -0.4024(8) 0.6437(7) 0.060(4) Uani 1 1 d . . . . .
H44 H 0.069152 -0.442090 0.616500 0.072 Uiso 1 1 calc R . . . .
C41 C -0.1049(10) -0.0554(9) 0.8905(8) 0.075(4) Uani 1 1 d . . . . .
H41A H -0.104860 -0.081790 0.935097 0.113 Uiso 1 1 calc GR . . . .
H41B H -0.169019 -0.034432 0.891883 0.113 Uiso 1 1 calc GR . . . .
H41C H -0.059089 -0.008011 0.878702 0.113 Uiso 1 1 calc GR . . . .
C43 C 0.0665(8) -0.4235(8) 0.7125(7) 0.052(3) Uani 1 1 d . . . . .
C63 C 0.8713(9) 0.3790(8) 0.6461(6) 0.049(3) Uani 1 1 d . . . . .
C40 C -0.0765(9) -0.1208(8) 0.8372(7) 0.055(3) Uani 1 1 d . . . . .
C29 C 0.1972(9) 0.4491(9) 0.8657(8) 0.073(4) Uani 1 1 d . . . . .
H29A H 0.211425 0.473999 0.904351 0.110 Uiso 1 1 calc GR . . . .
H29B H 0.133998 0.421709 0.880304 0.110 Uiso 1 1 calc GR . . . .
H29C H 0.197597 0.493707 0.830054 0.110 Uiso 1 1 calc GR . . . .
C59 C 0.6842(10) 0.6208(8) 0.8239(7) 0.061(4) Uani 1 1 d . . . . .
H59A H 0.669129 0.657366 0.862578 0.073 Uiso 1 1 calc R . . . .
H59B H 0.710334 0.658664 0.782742 0.073 Uiso 1 1 calc R . . . .
C45 C 0.1313(10) -0.3278(9) 0.6110(7) 0.056(3) Uani 1 1 d . . . . .
C38 C -0.1029(9) -0.1815(9) 0.7365(8) 0.063(4) Uani 1 1 d . . . . .
C67 C 0.3120(11) 0.2113(10) 1.0458(6) 0.075(5) Uani 1 1 d . . . . .
H67A H 0.250486 0.240276 1.054347 0.112 Uiso 1 1 calc GR . . . .
H67B H 0.335956 0.211399 1.086094 0.112 Uiso 1 1 calc GR . . . .
H67C H 0.303588 0.152778 1.035464 0.112 Uiso 1 1 calc GR . . . .
C62 C 0.9523(10) 0.3218(10) 0.6138(7) 0.072(4) Uani 1 1 d . . . . .
H62A H 0.992536 0.310266 0.644754 0.108 Uiso 1 1 calc GR . . . .
H62B H 0.990705 0.349770 0.571239 0.108 Uiso 1 1 calc GR . . . .
H62C H 0.926014 0.268487 0.604599 0.108 Uiso 1 1 calc GR . . . .
C57 C 0.5167(12) 0.6524(8) 0.8183(7) 0.072(4) Uani 1 1 d . U . . .
H57A H 0.485917 0.639464 0.782995 0.108 Uiso 1 1 calc GR . . . .
H57B H 0.543347 0.709978 0.809014 0.108 Uiso 1 1 calc GR . . . .
H57C H 0.469420 0.647958 0.862577 0.108 Uiso 1 1 calc GR . . . .
C46 C 0.1526(13) -0.3155(11) 0.5341(7) 0.090(5) Uani 1 1 d . . . . .
H46A H 0.101676 -0.282267 0.522045 0.136 Uiso 1 1 calc GR . . . .
H46B H 0.156033 -0.370834 0.514930 0.136 Uiso 1 1 calc GR . . . .
H46C H 0.213810 -0.285453 0.515860 0.136 Uiso 1 1 calc GR . . . .
C42 C 0.0307(11) -0.5123(8) 0.7394(7) 0.069(4) Uani 1 1 d . . . . .
H42A H 0.078481 -0.553526 0.718719 0.104 Uiso 1 1 calc GR . . . .
H42B H -0.029319 -0.523143 0.728056 0.104 Uiso 1 1 calc GR . . . .
H42C H 0.019813 -0.517558 0.788742 0.104 Uiso 1 1 calc GR . . . .
C39 C -0.1320(10) -0.1308(10) 0.7928(8) 0.071(4) Uani 1 1 d . . . . .
H39 H -0.191593 -0.102714 0.800282 0.085 Uiso 1 1 calc R . . . .
C37 C -0.1692(11) -0.1887(12) 0.6911(10) 0.107(7) Uani 1 1 d . . . . .
H37A H -0.131583 -0.185348 0.643530 0.160 Uiso 1 1 calc GR . . . .
H37B H -0.215085 -0.142299 0.698374 0.160 Uiso 1 1 calc GR . . . .
H37C H -0.203658 -0.242979 0.702043 0.160 Uiso 1 1 calc GR . . . .
C61 C 0.8418(12) 0.6104(12) 0.8554(11) 0.119(8) Uani 1 1 d . . . . .
H61A H 0.869587 0.567960 0.881280 0.178 Uiso 1 1 calc GR . . . .
H61B H 0.815558 0.656631 0.884108 0.178 Uiso 1 1 calc GR . . . .
H61C H 0.891334 0.632934 0.815639 0.178 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
Gd2 Gd3 3.9006(8) . ?
Gd2 Gd1 3.6460(8) . ?
Gd2 O16 2.327(7) . ?
Gd2 O8 2.302(6) . ?
Gd2 O10 2.357(7) . ?
Gd2 O2 2.434(7) . ?
Gd2 O22 2.319(7) . ?
Gd2 O21 2.450(7) . ?
Gd2 N7 2.619(8) . ?
Gd2 N3 2.638(9) . ?
Gd4 Gd3 3.9243(7) . ?
Gd4 Gd5 3.6507(8) . ?
Gd4 O14 2.375(7) . ?
Gd4 O4 2.308(6) . ?
Gd4 O12 2.307(7) . ?
Gd4 O6 2.458(7) . ?
Gd4 O30 2.472(7) . ?
Gd4 O29 2.322(7) . ?
Gd4 N6 2.636(8) . ?
Gd4 N10 2.625(9) . ?
Gd3 O14 2.396(6) . ?
Gd3 O24 2.341(7) . ?
Gd3 O8 2.333(6) . ?
Gd3 O10 2.398(7) . ?
Gd3 O4 2.331(7) . ?
Gd3 O23 2.347(7) . ?
Gd3 N9 2.723(9) . ?
Gd3 N12 2.738(9) . ?
Gd5 O25 2.371(7) . ?
Gd5 O12 2.279(7) . ?
Gd5 O6 2.432(7) . ?
Gd5 O30 2.580(7) . ?
Gd5 O28 2.309(7) . ?
Gd5 O26 2.388(8) . ?
Gd5 O27 2.338(8) . ?
Gd5 N4 2.539(9) . ?
Gd1 O16 2.293(7) . ?
Gd1 O20 2.378(7) . ?
Gd1 O2 2.440(7) . ?
Gd1 O18 2.347(7) . ?
Gd1 O21 2.582(7) . ?
Gd1 O17 2.303(8) . ?
Gd1 O19 2.395(8) . ?
Gd1 N1 2.537(9) . ?
O16 C36 1.408(12) . ?
O25 C58 1.279(14) . ?
O20 C45 1.271(14) . ?
O14 C30 1.309(12) . ?
O24 C55 1.247(12) . ?
O8 C18 1.431(11) . ?
O10 C21 1.318(11) . ?
O4 C9 1.411(12) . ?
O23 C53 1.247(13) . ?
O12 C27 1.429(11) . ?
O6 C12 1.299(12) . ?
O30 C70 1.295(11) . ?
O28 C65 1.272(15) . ?
O2 C3 1.299(12) . ?
O18 C40 1.280(15) . ?
O22 C50 1.279(12) . ?
O21 C48 1.298(12) . ?
O26 C60 1.270(15) . ?
O17 C38 1.267(14) . ?
O29 C68 1.266(13) . ?
O7 C14 1.394(12) . ?
O7 C17 1.381(12) . ?
O11 C26 1.346(13) . ?
O11 C23 1.369(12) . ?
O19 C43 1.292(13) . ?
O1 H1 0.8400 . ?
O1 N1 1.380(12) . ?
O3 C8 1.369(13) . ?
O3 C5 1.388(13) . ?
O9 H9 0.8400 . ?
O9 N7 1.394(11) . ?
O27 C63 1.276(14) . ?
C1 N1 1.270(14) . ?
C1 C3 1.472(15) . ?
C1 C2 1.508(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.346(15) . ?
C25 C24 1.436(16) . ?
N6 N5 1.392(11) . ?
N6 C13 1.300(13) . ?
O15 C32 1.385(13) . ?
O15 C35 1.342(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C50 1.501(15) . ?
O5 H5 0.8400 . ?
O5 N4 1.390(11) . ?
N9 N8 1.429(12) . ?
N9 C22 1.298(13) . ?
N8 C21 1.292(13) . ?
N12 N11 1.411(12) . ?
N12 C31 1.283(13) . ?
N5 C12 1.294(13) . ?
N4 C10 1.285(13) . ?
C7 H7 0.9500 . ?
C7 C6 1.420(17) . ?
C7 C8 1.367(16) . ?
N10 O13 1.391(11) . ?
N10 C28 1.266(14) . ?
N11 C30 1.291(13) . ?
C26 C27 1.491(14) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.516(15) . ?
N2 C3 1.301(14) . ?
N2 N3 1.404(12) . ?
C21 C19 1.474(14) . ?
O13 H13 0.8400 . ?
C68 C69 1.388(16) . ?
C68 C67 1.551(16) . ?
C14 C15 1.354(15) . ?
C14 C13 1.425(15) . ?
N7 C19 1.294(14) . ?
N3 C4 1.313(14) . ?
C23 C24 1.349(16) . ?
C23 C22 1.415(15) . ?
C70 C69 1.409(16) . ?
C70 C71 1.507(15) . ?
C12 C10 1.500(14) . ?
C50 C49 1.420(15) . ?
C53 C54 1.400(16) . ?
C69 H69 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.365(15) . ?
C30 C28 1.487(14) . ?
C65 C64 1.407(19) . ?
C65 C66 1.548(16) . ?
C60 C59 1.42(2) . ?
C60 C61 1.55(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.379(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.346(15) . ?
C34 C33 1.422(15) . ?
C10 C11 1.515(15) . ?
C55 C56 1.502(15) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C63 1.392(17) . ?
C24 H24 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.404(15) . ?
C58 C59 1.409(19) . ?
C58 C57 1.506(18) . ?
C6 H6 0.9500 . ?
C6 C5 1.354(16) . ?
C8 C9 1.479(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C28 C29 1.480(16) . ?
C5 C4 1.441(17) . ?
C19 C20 1.485(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.454(15) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.475(13) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C22 H22 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C17 C16 1.352(14) . ?
C32 C33 1.340(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.482(15) . ?
C16 H16 0.9500 . ?
C48 C47 1.506(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C4 H4 0.9500 . ?
C13 H13A 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C33 H33 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.380(18) . ?
C44 C45 1.390(18) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C40 1.532(18) . ?
C43 C42 1.517(17) . ?
C63 C62 1.512(18) . ?
C40 C39 1.386(19) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C45 C46 1.523(18) . ?
C38 C39 1.42(2) . ?
C38 C37 1.52(2) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C39 H39 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd1 Gd2 Gd3 132.151(19) . . ?
O16 Gd2 Gd3 97.78(17) . . ?
O16 Gd2 Gd1 37.55(17) . . ?
O16 Gd2 O10 102.4(2) . . ?
O16 Gd2 O2 68.5(2) . . ?
O16 Gd2 O21 75.3(2) . . ?
O16 Gd2 N7 71.3(3) . . ?
O16 Gd2 N3 129.6(3) . . ?
O8 Gd2 Gd3 32.94(16) . . ?
O8 Gd2 Gd1 112.34(17) . . ?
O8 Gd2 O16 91.2(2) . . ?
O8 Gd2 O10 68.2(2) . . ?
O8 Gd2 O2 90.7(2) . . ?
O8 Gd2 O22 128.1(3) . . ?
O8 Gd2 O21 154.0(2) . . ?
O8 Gd2 N7 121.5(3) . . ?
O8 Gd2 N3 89.8(2) . . ?
O10 Gd2 Gd3 35.23(15) . . ?
O10 Gd2 Gd1 138.25(17) . . ?
O10 Gd2 O2 157.2(2) . . ?
O10 Gd2 O21 135.8(2) . . ?
O10 Gd2 N7 62.5(3) . . ?
O10 Gd2 N3 124.4(3) . . ?
O2 Gd2 Gd3 123.17(16) . . ?
O2 Gd2 Gd1 41.64(16) . . ?
O2 Gd2 O21 63.9(2) . . ?
O2 Gd2 N7 128.3(3) . . ?
O2 Gd2 N3 61.1(3) . . ?
O22 Gd2 Gd3 107.22(19) . . ?
O22 Gd2 Gd1 118.31(18) . . ?
O22 Gd2 O16 137.1(2) . . ?
O22 Gd2 O10 81.2(3) . . ?
O22 Gd2 O2 120.0(2) . . ?
O22 Gd2 O21 73.4(2) . . ?
O22 Gd2 N7 73.1(3) . . ?
O22 Gd2 N3 73.7(3) . . ?
O21 Gd2 Gd3 168.03(17) . . ?
O21 Gd2 Gd1 45.01(16) . . ?
O21 Gd2 N7 75.6(3) . . ?
O21 Gd2 N3 82.4(3) . . ?
N7 Gd2 Gd3 93.0(2) . . ?
N7 Gd2 Gd1 87.0(2) . . ?
N7 Gd2 N3 144.2(3) . . ?
N3 Gd2 Gd3 109.39(19) . . ?
N3 Gd2 Gd1 97.1(2) . . ?
Gd5 Gd4 Gd3 131.033(18) . . ?
O14 Gd4 Gd3 34.84(15) . . ?
O14 Gd4 Gd5 139.26(16) . . ?
O14 Gd4 O6 159.3(2) . . ?
O14 Gd4 O30 134.8(2) . . ?
O14 Gd4 N6 121.6(2) . . ?
O14 Gd4 N10 62.1(3) . . ?
O4 Gd4 Gd3 32.42(17) . . ?
O4 Gd4 Gd5 111.53(17) . . ?
O4 Gd4 O14 67.2(2) . . ?
O4 Gd4 O6 92.9(2) . . ?
O4 Gd4 O30 154.8(2) . . ?
O4 Gd4 O29 129.5(3) . . ?
O4 Gd4 N6 90.7(2) . . ?
O4 Gd4 N10 120.2(3) . . ?
O12 Gd4 Gd3 97.07(17) . . ?
O12 Gd4 Gd5 36.97(18) . . ?
O12 Gd4 O14 103.8(2) . . ?
O12 Gd4 O4 90.0(2) . . ?
O12 Gd4 O6 69.0(2) . . ?
O12 Gd4 O30 73.8(2) . . ?
O12 Gd4 O29 137.5(2) . . ?
O12 Gd4 N6 130.7(3) . . ?
O12 Gd4 N10 74.0(3) . . ?
O6 Gd4 Gd3 124.99(15) . . ?
O6 Gd4 Gd5 41.43(15) . . ?
O6 Gd4 O30 63.4(2) . . ?
O6 Gd4 N6 61.7(2) . . ?
O6 Gd4 N10 129.7(3) . . ?
O30 Gd4 Gd3 165.08(16) . . ?
O30 Gd4 Gd5 44.90(16) . . ?
O30 Gd4 N6 85.7(2) . . ?
O30 Gd4 N10 74.5(3) . . ?
O29 Gd4 Gd3 109.28(19) . . ?
O29 Gd4 Gd5 117.55(19) . . ?
O29 Gd4 O14 82.6(2) . . ?
O29 Gd4 O6 116.2(2) . . ?
O29 Gd4 O30 72.7(2) . . ?
O29 Gd4 N6 71.4(3) . . ?
O29 Gd4 N10 72.5(3) . . ?
N6 Gd4 Gd3 109.05(18) . . ?
N6 Gd4 Gd5 98.89(19) . . ?
N10 Gd4 Gd3 91.8(2) . . ?
N10 Gd4 Gd5 89.2(2) . . ?
N10 Gd4 N6 142.6(3) . . ?
Gd2 Gd3 Gd4 110.133(16) . . ?
O14 Gd3 Gd2 120.82(16) . . ?
O14 Gd3 Gd4 34.49(16) . . ?
O14 Gd3 O10 148.4(2) . . ?
O14 Gd3 N9 132.1(3) . . ?
O14 Gd3 N12 60.7(2) . . ?
O24 Gd3 Gd2 160.96(18) . . ?
O24 Gd3 Gd4 88.90(18) . . ?
O24 Gd3 O14 75.3(2) . . ?
O24 Gd3 O10 133.9(2) . . ?
O24 Gd3 O23 72.6(3) . . ?
O24 Gd3 N9 78.1(3) . . ?
O24 Gd3 N12 70.2(3) . . ?
O8 Gd3 Gd2 32.44(15) . . ?
O8 Gd3 Gd4 94.00(16) . . ?
O8 Gd3 O14 91.4(2) . . ?
O8 Gd3 O24 151.6(2) . . ?
O8 Gd3 O10 67.0(2) . . ?
O8 Gd3 O23 102.0(2) . . ?
O8 Gd3 N9 127.3(2) . . ?
O8 Gd3 N12 81.5(2) . . ?
O10 Gd3 Gd2 34.54(15) . . ?
O10 Gd3 Gd4 120.81(17) . . ?
O10 Gd3 N9 60.7(2) . . ?
O10 Gd3 N12 132.4(3) . . ?
O4 Gd3 Gd2 93.13(17) . . ?
O4 Gd3 Gd4 32.05(15) . . ?
O4 Gd3 O14 66.5(2) . . ?
O4 Gd3 O24 103.4(3) . . ?
O4 Gd3 O8 93.6(2) . . ?
O4 Gd3 O10 91.2(2) . . ?
O4 Gd3 O23 152.6(2) . . ?
O4 Gd3 N9 82.1(3) . . ?
O4 Gd3 N12 126.8(2) . . ?
O23 Gd3 Gd2 88.40(18) . . ?
O23 Gd3 Gd4 161.47(18) . . ?
O23 Gd3 O14 134.4(2) . . ?
O23 Gd3 O10 74.8(2) . . ?
O23 Gd3 N9 70.5(3) . . ?
O23 Gd3 N12 78.3(2) . . ?
N9 Gd3 Gd2 95.1(2) . . ?
N9 Gd3 Gd4 107.0(2) . . ?
N9 Gd3 N12 140.7(3) . . ?
N12 Gd3 Gd2 107.45(19) . . ?
N12 Gd3 Gd4 95.07(18) . . ?
O25 Gd5 Gd4 89.75(19) . . ?
O25 Gd5 O6 128.7(2) . . ?
O25 Gd5 O30 69.9(2) . . ?
O25 Gd5 O26 73.2(3) . . ?
O25 Gd5 N4 125.7(3) . . ?
O12 Gd5 Gd4 37.50(17) . . ?
O12 Gd5 O25 79.4(3) . . ?
O12 Gd5 O6 69.9(2) . . ?
O12 Gd5 O30 72.2(2) . . ?
O12 Gd5 O28 87.1(3) . . ?
O12 Gd5 O26 152.1(3) . . ?
O12 Gd5 O27 106.6(3) . . ?
O12 Gd5 N4 133.7(3) . . ?
O6 Gd5 Gd4 41.97(16) . . ?
O6 Gd5 O30 62.2(2) . . ?
O6 Gd5 N4 64.3(3) . . ?
O30 Gd5 Gd4 42.56(14) . . ?
O28 Gd5 Gd4 124.7(2) . . ?
O28 Gd5 O25 76.0(3) . . ?
O28 Gd5 O6 139.1(3) . . ?
O28 Gd5 O30 142.6(3) . . ?
O28 Gd5 O26 81.5(3) . . ?
O28 Gd5 O27 73.0(3) . . ?
O28 Gd5 N4 133.0(3) . . ?
O26 Gd5 Gd4 144.81(19) . . ?
O26 Gd5 O6 132.8(3) . . ?
O26 Gd5 O30 102.2(2) . . ?
O26 Gd5 N4 69.5(3) . . ?
O27 Gd5 Gd4 114.4(2) . . ?
O27 Gd5 O25 148.0(3) . . ?
O27 Gd5 O6 81.5(3) . . ?
O27 Gd5 O30 142.1(2) . . ?
O27 Gd5 O26 94.4(3) . . ?
O27 Gd5 N4 73.3(3) . . ?
N4 Gd5 Gd4 98.84(19) . . ?
N4 Gd5 O30 81.1(2) . . ?
O16 Gd1 Gd2 38.22(17) . . ?
O16 Gd1 O20 84.2(3) . . ?
O16 Gd1 O2 68.9(2) . . ?
O16 Gd1 O18 87.6(3) . . ?
O16 Gd1 O21 73.3(2) . . ?
O16 Gd1 O17 92.4(3) . . ?
O16 Gd1 O19 156.7(3) . . ?
O16 Gd1 N1 132.3(3) . . ?
O20 Gd1 Gd2 91.57(19) . . ?
O20 Gd1 O2 129.2(3) . . ?
O20 Gd1 O21 69.6(2) . . ?
O20 Gd1 O19 72.6(3) . . ?
O20 Gd1 N1 129.7(3) . . ?
O2 Gd1 Gd2 41.51(16) . . ?
O2 Gd1 O21 61.8(2) . . ?
O2 Gd1 N1 63.6(3) . . ?
O18 Gd1 Gd2 102.0(2) . . ?
O18 Gd1 O20 146.1(3) . . ?
O18 Gd1 O2 76.9(3) . . ?
O18 Gd1 O21 138.3(3) . . ?
O18 Gd1 O19 110.2(3) . . ?
O18 Gd1 N1 78.4(3) . . ?
O21 Gd1 Gd2 42.16(16) . . ?
O17 Gd1 Gd2 130.4(2) . . ?
O17 Gd1 O20 74.3(3) . . ?
O17 Gd1 O2 145.4(3) . . ?
O17 Gd1 O18 73.3(3) . . ?
O17 Gd1 O21 142.2(3) . . ?
O17 Gd1 O19 79.1(3) . . ?
O17 Gd1 N1 125.3(3) . . ?
O19 Gd1 Gd2 142.14(19) . . ?
O19 Gd1 O2 128.4(2) . . ?
O19 Gd1 O21 100.1(2) . . ?
O19 Gd1 N1 68.1(3) . . ?
N1 Gd1 Gd2 100.6(2) . . ?
N1 Gd1 O21 87.6(3) . . ?
Gd1 O16 Gd2 104.2(3) . . ?
C36 O16 Gd2 129.6(6) . . ?
C36 O16 Gd1 123.8(6) . . ?
C58 O25 Gd5 131.1(8) . . ?
C45 O20 Gd1 134.0(8) . . ?
Gd4 O14 Gd3 110.7(3) . . ?
C30 O14 Gd4 125.2(6) . . ?
C30 O14 Gd3 120.0(6) . . ?
C55 O24 Gd3 135.7(7) . . ?
Gd2 O8 Gd3 114.6(3) . . ?
C18 O8 Gd2 122.2(6) . . ?
C18 O8 Gd3 122.9(6) . . ?
Gd2 O10 Gd3 110.2(2) . . ?
C21 O10 Gd2 126.1(6) . . ?
C21 O10 Gd3 118.1(6) . . ?
Gd4 O4 Gd3 115.5(3) . . ?
C9 O4 Gd4 121.5(6) . . ?
C9 O4 Gd3 122.7(6) . . ?
C53 O23 Gd3 136.6(8) . . ?
Gd5 O12 Gd4 105.5(3) . . ?
C27 O12 Gd4 130.3(7) . . ?
C27 O12 Gd5 120.6(6) . . ?
Gd5 O6 Gd4 96.6(2) . . ?
C12 O6 Gd4 115.3(6) . . ?
C12 O6 Gd5 119.1(6) . . ?
Gd4 O30 Gd5 92.5(2) . . ?
C70 O30 Gd4 134.0(7) . . ?
C70 O30 Gd5 132.7(7) . . ?
C65 O28 Gd5 135.5(9) . . ?
Gd2 O2 Gd1 96.8(2) . . ?
C3 O2 Gd2 119.3(7) . . ?
C3 O2 Gd1 117.2(6) . . ?
C40 O18 Gd1 131.7(8) . . ?
C50 O22 Gd2 138.3(7) . . ?
Gd2 O21 Gd1 92.8(2) . . ?
C48 O21 Gd2 131.7(6) . . ?
C48 O21 Gd1 135.3(6) . . ?
C60 O26 Gd5 132.1(10) . . ?
C38 O17 Gd1 135.5(9) . . ?
C68 O29 Gd4 136.3(7) . . ?
C17 O7 C14 106.2(7) . . ?
C26 O11 C23 106.2(8) . . ?
C43 O19 Gd1 132.8(8) . . ?
N1 O1 H1 109.5 . . ?
C8 O3 C5 106.8(9) . . ?
N7 O9 H9 109.5 . . ?
C63 O27 Gd5 135.5(8) . . ?
N1 C1 C3 113.6(10) . . ?
N1 C1 C2 123.8(11) . . ?
C3 C1 C2 122.4(10) . . ?
C26 C25 H25 126.9 . . ?
C26 C25 C24 106.1(10) . . ?
C24 C25 H25 126.9 . . ?
N5 N6 Gd4 114.5(6) . . ?
C13 N6 Gd4 131.0(7) . . ?
C13 N6 N5 110.9(8) . . ?
C35 O15 C32 106.8(8) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
N4 O5 H5 109.5 . . ?
N8 N9 Gd3 109.8(6) . . ?
C22 N9 Gd3 137.1(7) . . ?
C22 N9 N8 111.3(8) . . ?
C21 N8 N9 111.9(8) . . ?
N11 N12 Gd3 110.5(6) . . ?
C31 N12 Gd3 134.5(7) . . ?
C31 N12 N11 113.0(9) . . ?
C12 N5 N6 111.2(8) . . ?
O5 N4 Gd5 123.7(6) . . ?
C10 N4 Gd5 119.9(7) . . ?
C10 N4 O5 116.2(9) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
C8 C7 C6 108.4(11) . . ?
O13 N10 Gd4 125.3(7) . . ?
C28 N10 Gd4 120.0(7) . . ?
C28 N10 O13 113.8(9) . . ?
C30 N11 N12 113.2(9) . . ?
O11 C26 C27 115.4(9) . . ?
C25 C26 O11 111.3(9) . . ?
C25 C26 C27 133.3(11) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
C3 N2 N3 110.2(9) . . ?
O10 C21 C19 118.0(9) . . ?
N8 C21 O10 125.5(9) . . ?
N8 C21 C19 116.3(9) . . ?
N10 O13 H13 109.5 . . ?
O29 C68 C69 125.3(11) . . ?
O29 C68 C67 114.5(10) . . ?
C69 C68 C67 120.1(11) . . ?
O1 N1 Gd1 122.9(7) . . ?
C1 N1 Gd1 120.2(8) . . ?
C1 N1 O1 116.8(9) . . ?
O7 C14 C13 116.7(9) . . ?
C15 C14 O7 109.3(9) . . ?
C15 C14 C13 134.0(10) . . ?
O9 N7 Gd2 127.9(6) . . ?
C19 N7 Gd2 120.4(7) . . ?
C19 N7 O9 111.7(8) . . ?
O2 C3 C1 117.7(10) . . ?
O2 C3 N2 127.0(10) . . ?
N2 C3 C1 115.1(10) . . ?
N2 N3 Gd2 116.7(6) . . ?
C4 N3 Gd2 132.0(8) . . ?
C4 N3 N2 109.9(9) . . ?
O11 C23 C22 117.8(10) . . ?
C24 C23 O11 110.8(10) . . ?
C24 C23 C22 131.3(10) . . ?
O30 C70 C69 122.1(10) . . ?
O30 C70 C71 117.7(10) . . ?
C69 C70 C71 120.2(9) . . ?
O6 C12 C10 116.7(9) . . ?
N5 C12 O6 128.3(10) . . ?
N5 C12 C10 114.7(10) . . ?
O22 C50 C51 117.5(10) . . ?
O22 C50 C49 123.2(10) . . ?
C49 C50 C51 119.3(10) . . ?
O23 C53 C52 116.6(11) . . ?
O23 C53 C54 124.1(11) . . ?
C54 C53 C52 119.2(10) . . ?
C68 C69 C70 127.4(11) . . ?
C68 C69 H69 116.3 . . ?
C70 C69 H69 116.3 . . ?
C50 C49 H49 116.6 . . ?
C48 C49 C50 126.7(10) . . ?
C48 C49 H49 116.6 . . ?
O14 C30 C28 117.6(10) . . ?
N11 C30 O14 125.1(10) . . ?
N11 C30 C28 117.1(10) . . ?
O28 C65 C64 126.3(11) . . ?
O28 C65 C66 115.3(13) . . ?
C64 C65 C66 118.4(12) . . ?
O26 C60 C59 124.9(13) . . ?
O26 C60 C61 117.1(15) . . ?
C59 C60 C61 118.0(13) . . ?
C53 C54 H54 117.7 . . ?
C55 C54 C53 124.6(10) . . ?
C55 C54 H54 117.7 . . ?
C35 C34 H34 126.2 . . ?
C35 C34 C33 107.6(10) . . ?
C33 C34 H34 126.2 . . ?
N4 C10 C12 113.6(10) . . ?
N4 C10 C11 124.2(10) . . ?
C12 C10 C11 121.7(10) . . ?
O24 C55 C54 125.7(10) . . ?
O24 C55 C56 115.8(10) . . ?
C54 C55 C56 118.5(10) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C65 C64 H64 118.9 . . ?
C63 C64 C65 122.2(11) . . ?
C63 C64 H64 118.9 . . ?
C25 C24 H24 127.2 . . ?
C23 C24 C25 105.5(10) . . ?
C23 C24 H24 127.2 . . ?
C14 C15 H15 126.4 . . ?
C14 C15 C16 107.3(10) . . ?
C16 C15 H15 126.4 . . ?
O25 C58 C59 124.3(12) . . ?
O25 C58 C57 116.7(13) . . ?
C59 C58 C57 118.9(12) . . ?
C7 C6 H6 127.3 . . ?
C5 C6 C7 105.5(11) . . ?
C5 C6 H6 127.3 . . ?
O3 C8 C9 115.9(9) . . ?
C7 C8 O3 108.7(10) . . ?
C7 C8 C9 135.1(11) . . ?
O4 C9 C8 110.4(9) . . ?
O4 C9 H9A 109.6 . . ?
O4 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N10 C28 C30 112.8(10) . . ?
N10 C28 C29 124.8(11) . . ?
C29 C28 C30 122.4(10) . . ?
O3 C5 C4 117.7(10) . . ?
C6 C5 O3 110.6(11) . . ?
C6 C5 C4 131.6(12) . . ?
C21 C19 C20 122.2(10) . . ?
N7 C19 C21 112.6(9) . . ?
N7 C19 C20 125.1(10) . . ?
N12 C31 H31 118.6 . . ?
N12 C31 C32 122.9(10) . . ?
C32 C31 H31 118.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O12 C27 C26 113.2(8) . . ?
O12 C27 H27A 108.9 . . ?
O12 C27 H27B 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.8 . . ?
O8 C18 H18A 109.6 . . ?
O8 C18 H18B 109.6 . . ?
O8 C18 C17 110.4(8) . . ?
H18A C18 H18B 108.1 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N9 C22 C23 122.9(10) . . ?
N9 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O7 C17 C18 116.4(8) . . ?
C16 C17 O7 109.5(8) . . ?
C16 C17 C18 133.9(10) . . ?
O15 C32 C31 118.6(9) . . ?
C33 C32 O15 110.1(10) . . ?
C33 C32 C31 131.3(11) . . ?
O16 C36 H36A 108.5 . . ?
O16 C36 H36B 108.5 . . ?
O16 C36 C35 115.0(8) . . ?
H36A C36 H36B 107.5 . . ?
C35 C36 H36A 108.5 . . ?
C35 C36 H36B 108.5 . . ?
C15 C16 H16 126.1 . . ?
C17 C16 C15 107.8(9) . . ?
C17 C16 H16 126.1 . . ?
O21 C48 C49 126.1(9) . . ?
O21 C48 C47 116.0(10) . . ?
C49 C48 C47 117.9(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C4 C5 122.6(11) . . ?
N3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
O15 C35 C34 109.8(9) . . ?
O15 C35 C36 115.7(9) . . ?
C34 C35 C36 134.1(9) . . ?
N6 C13 C14 124.8(10) . . ?
N6 C13 H13A 117.6 . . ?
C14 C13 H13A 117.6 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C34 C33 H33 127.2 . . ?
C32 C33 C34 105.6(10) . . ?
C32 C33 H33 127.2 . . ?
C43 C44 H44 117.2 . . ?
C43 C44 C45 125.5(12) . . ?
C45 C44 H44 117.2 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
O19 C43 C44 125.7(12) . . ?
O19 C43 C42 115.1(12) . . ?
C44 C43 C42 119.2(11) . . ?
O27 C63 C64 125.7(12) . . ?
O27 C63 C62 115.9(11) . . ?
C64 C63 C62 118.2(12) . . ?
O18 C40 C41 114.3(13) . . ?
O18 C40 C39 126.2(13) . . ?
C39 C40 C41 119.5(13) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C60 C59 H59A 106.1 . . ?
C60 C59 H59B 106.1 . . ?
C58 C59 C60 124.9(12) . . ?
C58 C59 H59A 106.1 . . ?
C58 C59 H59B 106.1 . . ?
H59A C59 H59B 106.3 . . ?
O20 C45 C44 125.0(12) . . ?
O20 C45 C46 115.9(12) . . ?
C44 C45 C46 119.1(12) . . ?
O17 C38 C39 125.4(13) . . ?
O17 C38 C37 116.4(14) . . ?
C39 C38 C37 118.1(13) . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C39 C38 122.3(13) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd2 O16 C36 C35 -94.4(10) . . . . ?
Gd2 O8 C18 C17 80.0(9) . . . . ?
Gd2 O10 C21 N8 -175.9(8) . . . . ?
Gd2 O10 C21 C19 8.3(13) . . . . ?
Gd2 O2 C3 C1 -149.8(7) . . . . ?
Gd2 O2 C3 N2 23.5(13) . . . . ?
Gd2 O22 C50 C51 -176.7(8) . . . . ?
Gd2 O22 C50 C49 5.7(16) . . . . ?
Gd2 O21 C48 C49 -8.3(15) . . . . ?
Gd2 O21 C48 C47 170.2(7) . . . . ?
Gd2 N7 C19 C21 -0.2(12) . . . . ?
Gd2 N7 C19 C20 -176.7(8) . . . . ?
Gd2 N3 C4 C5 16.2(16) . . . . ?
Gd4 O14 C30 N11 -174.8(8) . . . . ?
Gd4 O14 C30 C28 9.8(13) . . . . ?
Gd4 O4 C9 C8 78.4(10) . . . . ?
Gd4 O12 C27 C26 -97.9(10) . . . . ?
Gd4 O6 C12 N5 28.7(14) . . . . ?
Gd4 O6 C12 C10 -144.3(7) . . . . ?
Gd4 O30 C70 C69 -3.2(16) . . . . ?
Gd4 O30 C70 C71 175.7(7) . . . . ?
Gd4 O29 C68 C69 20(2) . . . . ?
Gd4 O29 C68 C67 -162.6(9) . . . . ?
Gd4 N6 N5 C12 -19.0(10) . . . . ?
Gd4 N6 C13 C14 21.9(16) . . . . ?
Gd4 N10 C28 C30 -13.6(13) . . . . ?
Gd4 N10 C28 C29 165.6(11) . . . . ?
Gd3 O14 C30 N11 30.2(14) . . . . ?
Gd3 O14 C30 C28 -145.2(7) . . . . ?
Gd3 O24 C55 C54 6.9(18) . . . . ?
Gd3 O24 C55 C56 -170.4(8) . . . . ?
Gd3 O8 C18 C17 -106.0(8) . . . . ?
Gd3 O10 C21 N8 33.1(13) . . . . ?
Gd3 O10 C21 C19 -142.7(7) . . . . ?
Gd3 O4 C9 C8 -107.5(9) . . . . ?
Gd3 O23 C53 C52 175.7(7) . . . . ?
Gd3 O23 C53 C54 -3.2(18) . . . . ?
Gd3 N9 N8 C21 -25.4(10) . . . . ?
Gd3 N9 C22 C23 18.6(19) . . . . ?
Gd3 N12 N11 C30 -20.9(10) . . . . ?
Gd3 N12 C31 C32 22.0(17) . . . . ?
Gd5 O25 C58 C59 -26.0(16) . . . . ?
Gd5 O25 C58 C57 156.0(8) . . . . ?
Gd5 O12 C27 C26 107.0(9) . . . . ?
Gd5 O6 C12 N5 142.8(9) . . . . ?
Gd5 O6 C12 C10 -30.2(11) . . . . ?
Gd5 O30 C70 C69 -170.6(8) . . . . ?
Gd5 O30 C70 C71 8.3(15) . . . . ?
Gd5 O28 C65 C64 14(2) . . . . ?
Gd5 O28 C65 C66 -166.2(9) . . . . ?
Gd5 O26 C60 C59 11(2) . . . . ?
Gd5 O26 C60 C61 -171.6(11) . . . . ?
Gd5 O27 C63 C64 -9.0(19) . . . . ?
Gd5 O27 C63 C62 175.4(9) . . . . ?
Gd5 N4 C10 C12 -7.9(12) . . . . ?
Gd5 N4 C10 C11 180.0(8) . . . . ?
Gd1 O16 C36 C35 105.7(9) . . . . ?
Gd1 O20 C45 C44 -18(2) . . . . ?
Gd1 O20 C45 C46 162.0(10) . . . . ?
Gd1 O2 C3 C1 -33.6(11) . . . . ?
Gd1 O2 C3 N2 139.8(9) . . . . ?
Gd1 O18 C40 C41 -152.6(9) . . . . ?
Gd1 O18 C40 C39 27.4(19) . . . . ?
Gd1 O21 C48 C49 177.2(7) . . . . ?
Gd1 O21 C48 C47 -4.3(14) . . . . ?
Gd1 O17 C38 C39 -12(2) . . . . ?
Gd1 O17 C38 C37 168.9(11) . . . . ?
Gd1 O19 C43 C44 10.7(18) . . . . ?
Gd1 O19 C43 C42 -171.7(8) . . . . ?
O16 C36 C35 O15 53.7(13) . . . . ?
O16 C36 C35 C34 -133.9(12) . . . . ?
O25 C58 C59 C60 -5(2) . . . . ?
O14 C30 C28 N10 3.6(15) . . . . ?
O14 C30 C28 C29 -175.6(11) . . . . ?
O8 C18 C17 O7 45.4(11) . . . . ?
O8 C18 C17 C16 -130.0(12) . . . . ?
O10 C21 C19 N7 -4.7(14) . . . . ?
O10 C21 C19 C20 171.9(9) . . . . ?
O23 C53 C54 C55 -3.1(19) . . . . ?
O6 C12 C10 N4 24.8(13) . . . . ?
O6 C12 C10 C11 -162.9(9) . . . . ?
O30 C70 C69 C68 -1(2) . . . . ?
O28 C65 C64 C63 -2(2) . . . . ?
O18 C40 C39 C38 -9(2) . . . . ?
O22 C50 C49 C48 -2.6(17) . . . . ?
O26 C60 C59 C58 13(2) . . . . ?
O17 C38 C39 C40 0(2) . . . . ?
O29 C68 C69 C70 -7(2) . . . . ?
O7 C14 C15 C16 1.4(13) . . . . ?
O7 C14 C13 N6 9.6(17) . . . . ?
O7 C17 C16 C15 -0.4(12) . . . . ?
O11 C26 C27 O12 56.9(14) . . . . ?
O11 C23 C24 C25 0.3(15) . . . . ?
O11 C23 C22 N9 3.5(18) . . . . ?
O3 C8 C9 O4 48.2(13) . . . . ?
O3 C5 C4 N3 11.6(17) . . . . ?
O9 N7 C19 C21 178.1(8) . . . . ?
O9 N7 C19 C20 1.6(15) . . . . ?
C25 C26 C27 O12 -126.9(14) . . . . ?
N6 N5 C12 O6 -5.3(15) . . . . ?
N6 N5 C12 C10 167.8(8) . . . . ?
O15 C32 C33 C34 -1.9(13) . . . . ?
C51 C50 C49 C48 179.9(10) . . . . ?
O5 N4 C10 C12 176.4(8) . . . . ?
O5 N4 C10 C11 4.3(15) . . . . ?
N9 N8 C21 O10 -1.0(14) . . . . ?
N9 N8 C21 C19 174.8(9) . . . . ?
N8 N9 C22 C23 -178.9(10) . . . . ?
N8 C21 C19 N7 179.2(9) . . . . ?
N8 C21 C19 C20 -4.2(15) . . . . ?
N12 N11 C30 O14 -2.4(15) . . . . ?
N12 N11 C30 C28 173.1(9) . . . . ?
N12 C31 C32 O15 8.4(16) . . . . ?
N12 C31 C32 C33 -170.2(12) . . . . ?
N5 N6 C13 C14 179.0(10) . . . . ?
N5 C12 C10 N4 -149.2(10) . . . . ?
N5 C12 C10 C11 23.1(14) . . . . ?
C7 C6 C5 O3 1.1(13) . . . . ?
C7 C6 C5 C4 -175.7(12) . . . . ?
C7 C8 C9 O4 -124.4(14) . . . . ?
N11 N12 C31 C32 -176.1(9) . . . . ?
N11 C30 C28 N10 -172.2(10) . . . . ?
N11 C30 C28 C29 8.6(17) . . . . ?
C26 O11 C23 C24 -0.9(14) . . . . ?
C26 O11 C23 C22 -178.2(11) . . . . ?
C26 C25 C24 C23 0.5(15) . . . . ?
C52 C53 C54 C55 178.0(11) . . . . ?
N2 N3 C4 C5 -177.9(10) . . . . ?
O13 N10 C28 C30 177.0(9) . . . . ?
O13 N10 C28 C29 -3.9(18) . . . . ?
N1 C1 C3 O2 22.5(14) . . . . ?
N1 C1 C3 N2 -151.6(10) . . . . ?
C14 O7 C17 C18 -175.3(8) . . . . ?
C14 O7 C17 C16 1.2(11) . . . . ?
C14 C15 C16 C17 -0.6(13) . . . . ?
C3 C1 N1 Gd1 -0.8(13) . . . . ?
C3 C1 N1 O1 176.0(9) . . . . ?
C3 N2 N3 Gd2 -14.9(10) . . . . ?
C3 N2 N3 C4 176.7(9) . . . . ?
N3 N2 C3 O2 -4.3(14) . . . . ?
N3 N2 C3 C1 169.1(8) . . . . ?
C23 O11 C26 C25 1.3(14) . . . . ?
C23 O11 C26 C27 178.3(10) . . . . ?
C50 C49 C48 O21 4.3(17) . . . . ?
C50 C49 C48 C47 -174.2(10) . . . . ?
C53 C54 C55 O24 1.3(19) . . . . ?
C53 C54 C55 C56 178.6(11) . . . . ?
C65 C64 C63 O27 0(2) . . . . ?
C65 C64 C63 C62 175.4(12) . . . . ?
C2 C1 N1 Gd1 -175.6(9) . . . . ?
C2 C1 N1 O1 1.2(17) . . . . ?
C2 C1 C3 O2 -162.7(10) . . . . ?
C2 C1 C3 N2 23.2(15) . . . . ?
C24 C25 C26 O11 -1.1(15) . . . . ?
C24 C25 C26 C27 -177.4(13) . . . . ?
C24 C23 C22 N9 -173.2(14) . . . . ?
C15 C14 C13 N6 -173.2(12) . . . . ?
C6 C7 C8 O3 -0.7(13) . . . . ?
C6 C7 C8 C9 172.3(12) . . . . ?
C6 C5 C4 N3 -171.8(12) . . . . ?
C8 O3 C5 C6 -1.6(12) . . . . ?
C8 O3 C5 C4 175.8(10) . . . . ?
C8 C7 C6 C5 -0.3(14) . . . . ?
C5 O3 C8 C7 1.3(12) . . . . ?
C5 O3 C8 C9 -173.1(9) . . . . ?
C31 N12 N11 C30 172.8(10) . . . . ?
C31 C32 C33 C34 176.8(11) . . . . ?
C18 C17 C16 C15 175.2(11) . . . . ?
C71 C70 C69 C68 -179.7(13) . . . . ?
C22 N9 N8 C21 167.1(10) . . . . ?
C22 C23 C24 C25 177.1(14) . . . . ?
C66 C65 C64 C63 178.0(12) . . . . ?
C17 O7 C14 C15 -1.6(11) . . . . ?
C17 O7 C14 C13 176.3(9) . . . . ?
C32 O15 C35 C34 -1.1(11) . . . . ?
C32 O15 C35 C36 173.0(9) . . . . ?
C35 O15 C32 C31 -177.0(9) . . . . ?
C35 O15 C32 C33 1.9(12) . . . . ?
C35 C34 C33 C32 1.2(13) . . . . ?
C13 N6 N5 C12 179.9(9) . . . . ?
C13 C14 C15 C16 -175.9(12) . . . . ?
C33 C34 C35 O15 0.0(12) . . . . ?
C33 C34 C35 C36 -172.6(12) . . . . ?
C41 C40 C39 C38 171.1(13) . . . . ?
C43 C44 C45 O20 -3(2) . . . . ?
C43 C44 C45 C46 177.4(14) . . . . ?
C45 C44 C43 O19 6(2) . . . . ?
C45 C44 C43 C42 -171.4(13) . . . . ?
C67 C68 C69 C70 175.9(13) . . . . ?
C57 C58 C59 C60 172.9(12) . . . . ?
C37 C38 C39 C40 179.7(15) . . . . ?
C61 C60 C59 C58 -164.6(14) . . . . ?

_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 1993425'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2020-10-04
_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         'C71 H85 Eu5 N12 O30, 3[CH4O]'
_chemical_formula_sum            'C74 H97 Eu5 N12 O33'
_chemical_formula_weight         2442.47
_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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.5523(8)
_cell_length_b                   15.8314(8)
_cell_length_c                   20.5584(11)
_cell_angle_alpha                86.228(2)
_cell_angle_beta                 74.555(3)
_cell_angle_gamma                89.491(3)
_cell_volume                     4555.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.642
_shelx_estimated_absorpt_T_min   0.465
_exptl_absorpt_coefficient_mu    3.472
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0960 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.7573.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2300
_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  0.0603
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78638
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.181
_diffrn_ambient_temperature      149.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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                12768
_reflns_number_total             17866
_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       'Bruker APEX2'
_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 2008)'
_refine_diff_density_max         1.866
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         17866
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.015
_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)+(0.0461P)²+11.9312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1117
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C39(H39A,H39B), C10(H10A,H10B), C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C49(H49), C59(H59), C30(H30), C13(H13), C54(H54), C24(H24), C22(H22),
 C21(H21), C12(H12A), C33(H33), C15(H15), C6(H6), C28(H28), C4(H4A), C64(H64),
 C31(H31), C44(H44), C69(H69)
3.c Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C18(H18A,H18B,H18C), C36(H36A,H36B,H36C), C47(H47A,H47B,
 H47C), C9(H9A,H9B,H9C), C52(H52A,H52B,H52C), C37(H37A,H37B,H37C), C61(H61A,
 H61B,H61C), C51(H51A,H51B,H51C), C27(H27A,H27B,H27C), C66(H66A,H66B,H66C),
 C46(H46A,H46B,H46C), C41(H41A,H41B,H41C), C56(H56A,H56B,H56C), C67(H67A,H67B,
 H67C), C62(H62A,H62B,H62C), C42(H42A,H42B,H42C), C71(H71A,H71B,H71C)
3.d Idealised tetrahedral OH refined as rotating group:
 O16(H16), O4(H4), O8(H8), O12(H12)
;
_atom_sites_solution_hydrogens   geom
_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
Eu4 Eu 0.31397(2) -0.07610(2) 0.21660(2) 0.04218(9) Uani 1 1 d . . . . .
Eu3 Eu 0.32272(2) 0.17143(2) 0.19659(2) 0.04193(9) Uani 1 1 d . . . . .
Eu2 Eu 0.46655(2) 0.25699(2) 0.31616(2) 0.04152(9) Uani 1 1 d . . . . .
Eu5 Eu 0.11350(2) -0.22621(2) 0.25367(2) 0.04647(9) Uani 1 1 d . . . . .
Eu1 Eu 0.67710(3) 0.39634(2) 0.27760(2) 0.04638(9) Uani 1 1 d . . . . .
O5 O 0.2718(3) 0.0497(3) 0.2673(2) 0.0399(9) Uani 1 1 d . . . . .
O17 O 0.7186(4) 0.4980(3) 0.1868(3) 0.0710(16) Uani 1 1 d . . . . .
O20 O 0.5767(4) 0.5124(3) 0.3157(2) 0.0565(13) Uani 1 1 d . . . . .
O7 O 0.6408(3) 0.2451(3) 0.2987(2) 0.0441(10) Uani 1 1 d . . . . .
O11 O 0.3154(3) 0.2533(3) 0.2925(2) 0.0425(10) Uani 1 1 d . . . . .
O21 O 0.3011(3) 0.3110(3) 0.1578(2) 0.0495(11) Uani 1 1 d . . . . .
O25 O 0.4666(3) -0.1259(3) 0.1661(3) 0.0521(12) Uani 1 1 d . . . . .
O13 O 0.4677(3) 0.1765(3) 0.2261(2) 0.0433(10) Uani 1 1 d . . . . .
O9 O 0.1594(3) -0.0931(3) 0.2055(2) 0.0471(11) Uani 1 1 d . . . . .
O27 O 0.1553(4) -0.2680(3) 0.1412(3) 0.0595(13) Uani 1 1 d . . . . .
O26 O 0.2973(3) -0.2290(3) 0.2055(2) 0.0462(11) Uani 1 1 d . . . . .
O24 O 0.3746(3) 0.2427(3) 0.4283(2) 0.0515(11) Uani 1 1 d . . . . .
O22 O 0.2312(3) 0.1666(3) 0.1177(2) 0.0485(11) Uani 1 1 d . . . . .
O15 O 0.2114(3) -0.1558(3) 0.3145(2) 0.0440(10) Uani 1 1 d . . . . .
O1 O 0.5473(3) 0.3641(3) 0.2406(2) 0.0481(11) Uani 1 1 d . . . . .
O30 O -0.0263(4) -0.2195(4) 0.2196(3) 0.0779(18) Uani 1 1 d . . . . .
O18 O 0.8111(4) 0.3464(3) 0.1986(3) 0.0592(13) Uani 1 1 d . . . . .
O23 O 0.5403(3) 0.3482(3) 0.3827(2) 0.0473(11) Uani 1 1 d . . . . .
O2 O 0.5007(3) 0.3208(3) 0.1184(2) 0.0487(11) Uani 1 1 d . . . . .
O16 O 0.0856(5) -0.3785(3) 0.3898(3) 0.0730(16) Uani 1 1 d . . . . .
H16 H 0.061894 -0.399927 0.361633 0.109 Uiso 1 1 calc GR . . . .
O28 O 0.0771(4) -0.3747(3) 0.2575(3) 0.0596(13) Uani 1 1 d . . . . .
O6 O 0.3527(3) 0.0723(3) 0.3734(2) 0.0436(10) Uani 1 1 d . . . . .
O14 O 0.5019(3) 0.0059(3) 0.2516(2) 0.0494(11) Uani 1 1 d . . . . .
N2 N 0.4247(4) 0.1102(4) 0.0329(3) 0.0486(13) Uani 1 1 d . . . . .
O4 O 0.2925(4) -0.1571(3) 0.0589(3) 0.0615(13) Uani 1 1 d . . . . .
H4 H 0.259214 -0.190212 0.089644 0.092 Uiso 1 1 calc GR . . . .
O8 O 0.8534(4) 0.3446(3) 0.3619(3) 0.0709(15) Uani 1 1 d . . . . .
H8 H 0.854984 0.397460 0.354883 0.106 Uiso 1 1 calc GR . . . .
O29 O -0.0012(4) -0.1617(3) 0.3382(3) 0.0631(14) Uani 1 1 d . . . . .
O10 O 0.0972(3) 0.0822(3) 0.2207(2) 0.0477(11) Uani 1 1 d . . . . .
N6 N 0.7749(4) 0.3118(4) 0.3447(3) 0.0497(13) Uani 1 1 d . . . . .
O19 O 0.7668(4) 0.4896(3) 0.3239(3) 0.0699(16) Uani 1 1 d . . . . .
N8 N 0.1609(4) 0.3015(3) 0.3032(3) 0.0492(14) Uani 1 1 d . . . . .
N4 N 0.5319(4) 0.1290(3) 0.3786(3) 0.0465(13) Uani 1 1 d . . . . .
N1 N 0.4416(4) 0.1798(3) 0.0681(3) 0.0465(13) Uani 1 1 d . . . . .
N7 N 0.1508(4) 0.2288(3) 0.2697(3) 0.0468(13) Uani 1 1 d . . . . .
C57 C 0.6131(5) -0.1945(5) 0.1216(4) 0.0586(19) Uani 1 1 d . . . . .
H57A H 0.627632 -0.180120 0.072792 0.088 Uiso 1 1 calc GR . . . .
H57B H 0.638899 -0.250412 0.129688 0.088 Uiso 1 1 calc GR . . . .
H57C H 0.641955 -0.152096 0.142862 0.088 Uiso 1 1 calc GR . . . .
N9 N 0.3577(5) 0.3910(4) 0.3388(3) 0.0556(15) Uani 1 1 d . . . . .
N5 N 0.6235(4) 0.1419(3) 0.3873(3) 0.0492(13) Uani 1 1 d . . . . .
N12 N 0.1353(5) -0.3044(3) 0.3604(3) 0.0558(15) Uani 1 1 d . . . . .
O12 O 0.3816(4) 0.4674(3) 0.3612(3) 0.0694(15) Uani 1 1 d . . . . .
H12 H 0.441208 0.471970 0.352285 0.104 Uiso 1 1 calc GR . . . .
C7 C 0.3875(5) 0.0466(4) 0.0743(3) 0.0442(15) Uani 1 1 d . . . . .
C58 C 0.5068(5) -0.1959(4) 0.1514(3) 0.0483(16) Uani 1 1 d . . . . .
C34 C 0.2507(5) -0.2040(4) 0.3533(4) 0.0470(16) Uani 1 1 d . . . . .
C25 C 0.2466(5) 0.3083(4) 0.3099(3) 0.0476(16) Uani 1 1 d . . . . .
C16 C 0.6681(5) 0.2027(4) 0.3474(3) 0.0454(15) Uani 1 1 d . . . . .
N3 N 0.3242(4) -0.0894(4) 0.0878(3) 0.0488(13) Uani 1 1 d . . . . .
N11 N 0.3346(4) -0.1955(4) 0.3617(3) 0.0529(14) Uani 1 1 d . . . . .
C3 C 0.5788(6) 0.4385(5) 0.0667(4) 0.063(2) Uani 1 1 d . . . . .
H3 H 0.607971 0.492985 0.058763 0.076 Uiso 1 1 calc R . . . .
N10 N 0.3862(4) -0.1298(3) 0.3174(3) 0.0503(14) Uani 1 1 d . . . . .
C35 C 0.1976(5) -0.2798(4) 0.3897(4) 0.0532(17) Uani 1 1 d . . . . .
C18 C 0.8089(5) 0.1772(4) 0.4019(4) 0.0545(18) Uani 1 1 d . . . . .
H18A H 0.877717 0.183956 0.382024 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.790394 0.118078 0.400586 0.082 Uiso 1 1 calc GR . . . .
H18C H 0.792663 0.192733 0.448989 0.082 Uiso 1 1 calc GR . . . .
C17 C 0.7567(5) 0.2333(4) 0.3626(3) 0.0462(15) Uani 1 1 d . . . . .
C45 C 0.5972(7) 0.5907(5) 0.3182(4) 0.063(2) Uani 1 1 d . . . . .
C1 C 0.5130(6) 0.4228(4) 0.1968(3) 0.0483(16) Uani 1 1 d . U . . .
H1A H 0.541439 0.479249 0.197443 0.058 Uiso 1 1 calc R . . . .
H1B H 0.443019 0.427679 0.214444 0.058 Uiso 1 1 calc R . . . .
C26 C 0.2715(6) 0.3874(4) 0.3385(4) 0.0552(18) Uani 1 1 d . . . . .
C49 C 0.2230(5) 0.3052(5) 0.0726(4) 0.0543(17) Uani 1 1 d . . . . .
H49 H 0.200259 0.338975 0.040280 0.065 Uiso 1 1 calc R . . . .
C2 C 0.5349(5) 0.3989(4) 0.1272(3) 0.0503(17) Uani 1 1 d . . . . .
C14 C 0.3938(5) 0.0397(4) 0.4229(3) 0.0455(15) Uani 1 1 d . . . . .
C59 C 0.4575(5) -0.2742(4) 0.1611(3) 0.0482(16) Uani 1 1 d . . . . .
H59 H 0.494745 -0.322780 0.147705 0.058 Uiso 1 1 calc R . . . .
C30 C 0.6531(5) 0.0362(5) 0.2460(4) 0.062(2) Uani 1 1 d . . . . .
H30 H 0.713902 0.063069 0.234646 0.074 Uiso 1 1 calc R . . . .
C5 C 0.5241(5) 0.3120(4) 0.0506(3) 0.0510(16) Uani 1 1 d . . . . .
C13 C 0.3336(5) -0.0176(5) 0.4646(4) 0.0545(17) Uani 1 1 d . . . . .
H13 H 0.344248 -0.048776 0.502945 0.065 Uiso 1 1 calc R . . . .
C55 C 0.3841(6) 0.2577(5) 0.4852(4) 0.062(2) Uani 1 1 d . . . . .
C54 C 0.4531(6) 0.3145(5) 0.4956(4) 0.063(2) Uani 1 1 d . . . . .
H54 H 0.450298 0.324316 0.541185 0.076 Uiso 1 1 calc R . . . .
C11 C 0.2659(4) 0.0320(4) 0.3850(3) 0.0400(13) Uani 1 1 d . . . . .
C36 C 0.2202(7) -0.3261(5) 0.4488(4) 0.067(2) Uani 1 1 d . . . . .
H36A H 0.163310 -0.328760 0.487335 0.101 Uiso 1 1 calc GR . . . .
H36B H 0.271521 -0.296306 0.460841 0.101 Uiso 1 1 calc GR . . . .
H36C H 0.240621 -0.383602 0.437310 0.101 Uiso 1 1 calc GR . . . .
C32 C 0.5346(5) -0.0560(4) 0.2904(4) 0.0554(18) Uani 1 1 d . . . . .
C48 C 0.2703(5) 0.3462(4) 0.1122(3) 0.0491(16) Uani 1 1 d . . . . .
C8 C 0.3585(5) -0.0283(5) 0.0439(3) 0.0490(16) Uani 1 1 d . . . . .
C24 C 0.0633(5) 0.2181(4) 0.2681(4) 0.0504(16) Uani 1 1 d . . . . .
H24 H 0.017442 0.259329 0.286160 0.061 Uiso 1 1 calc R . . . .
C53 C 0.5242(5) 0.3569(4) 0.4461(4) 0.0516(17) Uani 1 1 d . . . . .
C38 C 0.7907(7) 0.5146(5) 0.1373(4) 0.067(2) Uani 1 1 d . . . . .
C39 C 0.8666(6) 0.4588(5) 0.1161(4) 0.062(2) Uani 1 1 d . . . . .
H39A H 0.871933 0.450798 0.067831 0.075 Uiso 1 1 calc R . . . .
H39B H 0.925004 0.489500 0.117290 0.075 Uiso 1 1 calc R . . . .
C22 C -0.0493(5) 0.1282(5) 0.2261(4) 0.0576(19) Uani 1 1 d . . . . .
H22 H -0.105060 0.161866 0.234611 0.069 Uiso 1 1 calc R . . . .
C21 C -0.0365(5) 0.0490(5) 0.1962(4) 0.0550(18) Uani 1 1 d . . . . .
H21 H -0.082480 0.019224 0.181041 0.066 Uiso 1 1 calc R . . . .
C23 C 0.0335(5) 0.1459(4) 0.2400(4) 0.0520(17) Uani 1 1 d . . . . .
C20 C 0.0534(5) 0.0240(4) 0.1933(3) 0.0466(15) Uani 1 1 d . . . . .
C29 C 0.5751(5) 0.0628(5) 0.2255(4) 0.0528(17) Uani 1 1 d . . . . .
C47 C 0.2852(6) 0.4408(4) 0.1000(4) 0.067(2) Uani 1 1 d . . . . .
H47A H 0.260540 0.467884 0.142618 0.100 Uiso 1 1 calc GR . . . .
H47B H 0.251232 0.462542 0.067165 0.100 Uiso 1 1 calc GR . . . .
H47C H 0.353411 0.453448 0.082152 0.100 Uiso 1 1 calc GR . . . .
C9 C 0.3655(6) -0.0267(5) -0.0297(4) 0.0564(18) Uani 1 1 d . . . . .
H9A H 0.304965 -0.007520 -0.037703 0.085 Uiso 1 1 calc GR . . . .
H9B H 0.379357 -0.083677 -0.045508 0.085 Uiso 1 1 calc GR . . . .
H9C H 0.416797 0.012242 -0.054505 0.085 Uiso 1 1 calc GR . . . .
C10 C 0.2125(5) 0.0533(4) 0.3343(3) 0.0414(14) Uani 1 1 d . . . . .
H10A H 0.158440 0.013211 0.341260 0.050 Uiso 1 1 calc R . . . .
H10B H 0.186192 0.111014 0.340529 0.050 Uiso 1 1 calc R . . . .
C52 C 0.5908(6) 0.4164(5) 0.4671(4) 0.0596(19) Uani 1 1 d . . . . .
H52A H 0.654846 0.392144 0.457532 0.089 Uiso 1 1 calc GR . . . .
H52B H 0.567299 0.424071 0.515586 0.089 Uiso 1 1 calc GR . . . .
H52C H 0.593227 0.471241 0.441643 0.089 Uiso 1 1 calc GR . . . .
C12 C 0.2520(5) -0.0222(4) 0.4400(3) 0.0481(16) Uani 1 1 d . . . . .
H12A H 0.197421 -0.057091 0.458922 0.058 Uiso 1 1 calc R . . . .
C33 C 0.4689(6) -0.1195(4) 0.3260(4) 0.0589(19) Uani 1 1 d . . . . .
H33 H 0.487534 -0.156654 0.358347 0.071 Uiso 1 1 calc R . . . .
C15 C 0.4877(5) 0.0673(4) 0.4190(4) 0.0503(16) Uani 1 1 d . . . . .
H15 H 0.520435 0.038501 0.447973 0.060 Uiso 1 1 calc R . . . .
C19 C 0.1143(5) -0.0465(4) 0.1615(4) 0.0495(16) Uani 1 1 d . . . . .
H19A H 0.074324 -0.085807 0.144972 0.059 Uiso 1 1 calc R . . . .
H19B H 0.163929 -0.022740 0.121815 0.059 Uiso 1 1 calc R . . . .
C60 C 0.3614(5) -0.2871(4) 0.1878(3) 0.0465(15) Uani 1 1 d . . . . .
C6 C 0.4954(5) 0.2359(5) 0.0281(4) 0.0526(17) Uani 1 1 d . . . . .
H6 H 0.516886 0.226226 -0.018577 0.063 Uiso 1 1 calc R . . . .
C28 C 0.5503(5) 0.1386(4) 0.1882(4) 0.0512(17) Uani 1 1 d . . . . .
H28 H 0.585719 0.158973 0.144269 0.061 Uiso 1 1 calc R . . . .
C4 C 0.5720(6) 0.3807(5) 0.0169(4) 0.064(2) Uani 1 1 d . . . . .
H4A H 0.596783 0.389400 -0.030698 0.077 Uiso 1 1 calc R . . . .
C37 C 0.7931(8) 0.6011(6) 0.1021(5) 0.090(3) Uani 1 1 d . U . . .
H37A H 0.730256 0.613990 0.095221 0.135 Uiso 1 1 calc GR . . . .
H37B H 0.840787 0.602412 0.058206 0.135 Uiso 1 1 calc GR . . . .
H37C H 0.809922 0.643287 0.129908 0.135 Uiso 1 1 calc GR . . . .
C50 C 0.2063(5) 0.2168(5) 0.0768(3) 0.0507(16) Uani 1 1 d . . . . .
C40 C 0.8718(6) 0.3778(5) 0.1469(4) 0.0603(19) Uani 1 1 d . . . . .
C64 C 0.0856(6) -0.4023(5) 0.1450(5) 0.071(2) Uani 1 1 d . . . . .
H64 H 0.066502 -0.441395 0.117847 0.085 Uiso 1 1 calc R . . . .
C31 C 0.6260(6) -0.0384(5) 0.2870(5) 0.066(2) Uani 1 1 d . . . . .
H31 H 0.665628 -0.071125 0.308761 0.079 Uiso 1 1 calc R . . . .
O3 O 0.3701(3) 0.0426(3) 0.1410(2) 0.0448(10) Uani 1 1 d . . . . .
C61 C 0.3224(6) -0.3770(4) 0.1995(5) 0.066(2) Uani 1 1 d . . . . .
H61A H 0.293264 -0.389554 0.247868 0.098 Uiso 1 1 calc GR . . . .
H61B H 0.374466 -0.416578 0.183550 0.098 Uiso 1 1 calc GR . . . .
H61C H 0.274289 -0.382903 0.174527 0.098 Uiso 1 1 calc GR . . . .
C68 C -0.0770(6) -0.1200(5) 0.3366(5) 0.067(2) Uani 1 1 d . . . . .
C44 C 0.6831(7) 0.6201(5) 0.3231(5) 0.080(3) Uani 1 1 d . . . . .
H44 H 0.691246 0.679705 0.321619 0.096 Uiso 1 1 calc R . . . .
C65 C 0.0659(6) -0.4251(5) 0.2137(5) 0.068(2) Uani 1 1 d . . . . .
C43 C 0.7598(7) 0.5701(5) 0.3301(6) 0.083(3) Uani 1 1 d . U . . .
C51 C 0.1536(6) 0.1802(5) 0.0312(4) 0.066(2) Uani 1 1 d . . . . .
H51A H 0.192708 0.136646 0.005419 0.099 Uiso 1 1 calc GR . . . .
H51B H 0.140555 0.225224 -0.000066 0.099 Uiso 1 1 calc GR . . . .
H51C H 0.093334 0.154887 0.058569 0.099 Uiso 1 1 calc GR . . . .
C70 C -0.1036(6) -0.1825(6) 0.2355(6) 0.085(3) Uani 1 1 d . . . . .
C27 C 0.1973(6) 0.4523(6) 0.3633(6) 0.087(3) Uani 1 1 d . . . . .
H27A H 0.202501 0.470221 0.406916 0.130 Uiso 1 1 calc GR . . . .
H27B H 0.133837 0.427786 0.368821 0.130 Uiso 1 1 calc GR . . . .
H27C H 0.206917 0.501279 0.330468 0.130 Uiso 1 1 calc GR . . . .
C66 C 0.0307(7) -0.5127(5) 0.2399(6) 0.081(3) Uani 1 1 d . . . . .
H66A H 0.082972 -0.552911 0.226818 0.121 Uiso 1 1 calc GR . . . .
H66B H -0.021296 -0.527807 0.220668 0.121 Uiso 1 1 calc GR . . . .
H66C H 0.007402 -0.514802 0.289298 0.121 Uiso 1 1 calc GR . . . .
C46 C 0.5168(8) 0.6514(5) 0.3174(5) 0.086(3) Uani 1 1 d . . . . .
H46A H 0.476105 0.628876 0.291392 0.129 Uiso 1 1 calc GR . . . .
H46B H 0.543162 0.706386 0.296456 0.129 Uiso 1 1 calc GR . . . .
H46C H 0.478884 0.658198 0.363875 0.129 Uiso 1 1 calc GR . . . .
C41 C 0.9540(6) 0.3226(6) 0.1162(4) 0.078(3) Uani 1 1 d . . . . .
H41A H 0.990682 0.308962 0.149095 0.118 Uiso 1 1 calc GR . . . .
H41B H 0.995200 0.352620 0.075842 0.118 Uiso 1 1 calc GR . . . .
H41C H 0.929995 0.270251 0.103484 0.118 Uiso 1 1 calc GR . . . .
C63 C 0.1301(7) -0.3285(6) 0.1117(5) 0.074(2) Uani 1 1 d . . . . .
C56 C 0.3162(7) 0.2117(7) 0.5455(4) 0.089(3) Uani 1 1 d . . . . .
H56A H 0.251080 0.231223 0.549093 0.134 Uiso 1 1 calc GR . . . .
H56B H 0.334191 0.223283 0.586748 0.134 Uiso 1 1 calc GR . . . .
H56C H 0.319419 0.150647 0.539799 0.134 Uiso 1 1 calc GR . . . .
C69 C -0.1319(7) -0.1315(6) 0.2928(6) 0.086(3) Uani 1 1 d . . . . .
H69 H -0.191948 -0.104245 0.300853 0.104 Uiso 1 1 calc R . . . .
C67 C -0.1063(7) -0.0552(6) 0.3875(6) 0.095(3) Uani 1 1 d . . . . .
H67A H -0.107445 -0.080727 0.432499 0.143 Uiso 1 1 calc GR . . . .
H67B H -0.169940 -0.034458 0.387621 0.143 Uiso 1 1 calc GR . . . .
H67C H -0.060626 -0.007857 0.375982 0.143 Uiso 1 1 calc GR . . . .
C62 C 0.1526(9) -0.3172(7) 0.0353(5) 0.104(4) Uani 1 1 d . . . . .
H62A H 0.106238 -0.278781 0.022525 0.156 Uiso 1 1 calc GR . . . .
H62B H 0.149079 -0.372285 0.016878 0.156 Uiso 1 1 calc GR . . . .
H62C H 0.216906 -0.293364 0.017147 0.156 Uiso 1 1 calc GR . . . .
C42 C 0.8433(8) 0.6080(7) 0.3521(9) 0.146(5) Uani 1 1 d . U . . .
H42A H 0.861817 0.568050 0.384834 0.220 Uiso 1 1 calc GR . . . .
H42B H 0.823456 0.661336 0.373102 0.220 Uiso 1 1 calc GR . . . .
H42C H 0.897769 0.618549 0.312496 0.220 Uiso 1 1 calc GR . . . .
C71 C -0.1684(8) -0.1882(8) 0.1891(8) 0.130(5) Uani 1 1 d . . . . .
H71A H -0.129907 -0.197705 0.143217 0.195 Uiso 1 1 calc GR . . . .
H71B H -0.203565 -0.135223 0.188368 0.195 Uiso 1 1 calc GR . . . .
H71C H -0.213529 -0.235333 0.205586 0.195 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
Eu4 Eu3 3.9130(5) . ?
Eu4 Eu5 3.6660(5) . ?
Eu4 O5 2.311(4) . ?
Eu4 O25 2.341(5) . ?
Eu4 O9 2.340(4) . ?
Eu4 O26 2.466(4) . ?
Eu4 O15 2.444(4) . ?
Eu4 N3 2.634(6) . ?
Eu4 N10 2.652(6) . ?
Eu4 O3 2.362(4) . ?
Eu3 Eu2 3.9354(5) . ?
Eu3 O5 2.337(4) . ?
Eu3 O11 2.408(4) . ?
Eu3 O21 2.346(4) . ?
Eu3 O13 2.349(4) . ?
Eu3 O22 2.361(4) . ?
Eu3 N1 2.741(6) . ?
Eu3 N7 2.734(6) . ?
Eu3 O3 2.410(4) . ?
Eu2 Eu1 3.6714(5) . ?
Eu2 O7 2.471(4) . ?
Eu2 O11 2.378(4) . ?
Eu2 O13 2.312(4) . ?
Eu2 O24 2.335(5) . ?
Eu2 O1 2.320(4) . ?
Eu2 O23 2.485(4) . ?
Eu2 N4 2.633(5) . ?
Eu2 N9 2.628(6) . ?
Eu5 O9 2.294(4) . ?
Eu5 O27 2.366(5) . ?
Eu5 O26 2.594(4) . ?
Eu5 O15 2.448(4) . ?
Eu5 O30 2.321(5) . ?
Eu5 O28 2.405(5) . ?
Eu5 O29 2.347(5) . ?
Eu5 N12 2.541(6) . ?
Eu1 O17 2.338(5) . ?
Eu1 O20 2.379(5) . ?
Eu1 O7 2.443(4) . ?
Eu1 O1 2.288(5) . ?
Eu1 O18 2.350(5) . ?
Eu1 O23 2.595(5) . ?
Eu1 N6 2.547(6) . ?
Eu1 O19 2.382(5) . ?
O5 C10 1.421(7) . ?
O17 C38 1.266(10) . ?
O20 C45 1.284(9) . ?
O7 C16 1.314(8) . ?
O11 C25 1.313(7) . ?
O21 C48 1.242(8) . ?
O25 C58 1.265(8) . ?
O13 C28 1.401(8) . ?
O9 C19 1.419(8) . ?
O27 C63 1.273(10) . ?
O26 C60 1.303(7) . ?
O24 C55 1.250(8) . ?
O22 C50 1.241(8) . ?
O15 C34 1.304(8) . ?
O1 C1 1.431(7) . ?
O30 C70 1.238(10) . ?
O18 C40 1.263(9) . ?
O23 C53 1.277(8) . ?
O2 C2 1.376(8) . ?
O2 C5 1.360(8) . ?
O16 H16 0.8400 . ?
O16 N12 1.397(8) . ?
O28 C65 1.285(9) . ?
O6 C14 1.381(7) . ?
O6 C11 1.375(7) . ?
O14 C32 1.383(8) . ?
O14 C29 1.372(9) . ?
N2 N1 1.415(7) . ?
N2 C7 1.296(8) . ?
O4 H4 0.8400 . ?
O4 N3 1.398(7) . ?
O8 H8 0.8400 . ?
O8 N6 1.395(7) . ?
O29 C68 1.287(9) . ?
O10 C23 1.369(8) . ?
O10 C20 1.357(8) . ?
N6 C17 1.282(8) . ?
O19 C43 1.288(9) . ?
N8 N7 1.409(7) . ?
N8 C25 1.296(9) . ?
N4 N5 1.410(7) . ?
N4 C15 1.295(8) . ?
N1 C6 1.285(9) . ?
N7 C24 1.295(9) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.504(10) . ?
N9 O12 1.401(7) . ?
N9 C26 1.258(9) . ?
N5 C16 1.283(8) . ?
N12 C35 1.290(9) . ?
O12 H12 0.8400 . ?
C7 C8 1.492(9) . ?
C7 O3 1.323(7) . ?
C58 C59 1.413(10) . ?
C34 N11 1.287(9) . ?
C34 C35 1.480(10) . ?
C25 C26 1.505(9) . ?
C16 C17 1.498(9) . ?
N3 C8 1.287(9) . ?
N11 N10 1.415(8) . ?
C3 H3 0.9500 . ?
C3 C2 1.352(10) . ?
C3 C4 1.440(11) . ?
N10 C33 1.276(9) . ?
C35 C36 1.488(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.497(9) . ?
C45 C44 1.369(12) . ?
C45 C46 1.510(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.456(9) . ?
C26 C27 1.495(10) . ?
C49 H49 0.9500 . ?
C49 C48 1.391(10) . ?
C49 C50 1.416(10) . ?
C14 C13 1.356(9) . ?
C14 C15 1.418(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.371(10) . ?
C30 H30 0.9500 . ?
C30 C29 1.366(10) . ?
C30 C31 1.400(11) . ?
C5 C6 1.422(10) . ?
C5 C4 1.344(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.412(9) . ?
C55 C54 1.421(11) . ?
C55 C56 1.513(11) . ?
C54 H54 0.9500 . ?
C54 C53 1.385(11) . ?
C11 C10 1.478(8) . ?
C11 C12 1.346(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C32 C33 1.418(11) . ?
C32 C31 1.344(11) . ?
C48 C47 1.511(9) . ?
C8 C9 1.488(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.434(10) . ?
C53 C52 1.519(10) . ?
C38 C39 1.403(12) . ?
C38 C37 1.503(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.403(11) . ?
C22 H22 0.9500 . ?
C22 C21 1.423(10) . ?
C22 C23 1.346(10) . ?
C21 H21 0.9500 . ?
C21 C20 1.350(9) . ?
C20 C19 1.494(9) . ?
C29 C28 1.476(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C12 H12A 0.9500 . ?
C33 H33 0.9500 . ?
C15 H15 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C60 C61 1.517(9) . ?
C6 H6 0.9500 . ?
C28 H28 0.9500 . ?
C4 H4A 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C50 C51 1.505(10) . ?
C40 C41 1.499(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.388(12) . ?
C64 C63 1.388(12) . ?
C31 H31 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C68 C69 1.374(13) . ?
C68 C67 1.493(12) . ?
C44 H44 0.9500 . ?
C44 C43 1.395(13) . ?
C65 C66 1.498(11) . ?
C43 C42 1.545(14) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C70 C69 1.439(14) . ?
C70 C71 1.517(13) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C63 C62 1.515(13) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C69 H69 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Eu5 Eu4 Eu3 131.449(11) . . ?
O5 Eu4 Eu3 32.87(11) . . ?
O5 Eu4 Eu5 112.09(11) . . ?
O5 Eu4 O25 128.57(15) . . ?
O5 Eu4 O9 90.75(15) . . ?
O5 Eu4 O26 154.09(15) . . ?
O5 Eu4 O15 90.86(14) . . ?
O5 Eu4 N3 121.25(16) . . ?
O5 Eu4 N10 89.86(15) . . ?
O5 Eu4 O3 68.18(15) . . ?
O25 Eu4 Eu3 107.97(12) . . ?
O25 Eu4 Eu5 118.13(11) . . ?
O25 Eu4 O26 73.21(15) . . ?
O25 Eu4 O15 119.76(15) . . ?
O25 Eu4 N3 73.18(17) . . ?
O25 Eu4 N10 73.95(18) . . ?
O25 Eu4 O3 81.83(16) . . ?
O9 Eu4 Eu3 97.16(10) . . ?
O9 Eu4 Eu5 37.28(11) . . ?
O9 Eu4 O25 137.19(16) . . ?
O9 Eu4 O26 75.03(15) . . ?
O9 Eu4 O15 68.07(15) . . ?
O9 Eu4 N3 71.49(17) . . ?
O9 Eu4 N10 129.21(18) . . ?
O9 Eu4 O3 101.97(16) . . ?
O26 Eu4 Eu3 167.16(11) . . ?
O26 Eu4 Eu5 44.98(10) . . ?
O26 Eu4 N3 75.19(16) . . ?
O26 Eu4 N10 83.01(16) . . ?
O15 Eu4 Eu3 123.18(10) . . ?
O15 Eu4 Eu5 41.51(10) . . ?
O15 Eu4 O26 63.88(14) . . ?
O15 Eu4 N3 127.96(16) . . ?
O15 Eu4 N10 61.14(17) . . ?
N3 Eu4 Eu3 92.77(12) . . ?
N3 Eu4 Eu5 86.79(13) . . ?
N3 Eu4 N10 144.56(17) . . ?
N10 Eu4 Eu3 109.72(12) . . ?
N10 Eu4 Eu5 97.28(13) . . ?
O3 Eu4 Eu3 35.31(10) . . ?
O3 Eu4 Eu5 137.52(11) . . ?
O3 Eu4 O26 135.33(15) . . ?
O3 Eu4 O15 157.16(14) . . ?
O3 Eu4 N3 62.23(16) . . ?
O3 Eu4 N10 124.96(17) . . ?
Eu4 Eu3 Eu2 109.297(10) . . ?
O5 Eu3 Eu4 32.46(10) . . ?
O5 Eu3 Eu2 93.03(10) . . ?
O5 Eu3 O11 91.17(14) . . ?
O5 Eu3 O21 152.12(16) . . ?
O5 Eu3 O13 92.53(15) . . ?
O5 Eu3 O22 102.54(15) . . ?
O5 Eu3 N1 127.16(15) . . ?
O5 Eu3 N7 81.41(15) . . ?
O5 Eu3 O3 66.98(14) . . ?
O11 Eu3 Eu4 120.65(10) . . ?
O11 Eu3 Eu2 34.44(10) . . ?
O11 Eu3 N1 132.09(16) . . ?
O11 Eu3 N7 60.27(15) . . ?
O11 Eu3 O3 148.15(14) . . ?
O21 Eu3 Eu4 160.97(11) . . ?
O21 Eu3 Eu2 89.71(11) . . ?
O21 Eu3 O11 75.71(15) . . ?
O21 Eu3 O13 104.10(16) . . ?
O21 Eu3 O22 72.10(15) . . ?
O21 Eu3 N1 77.87(16) . . ?
O21 Eu3 N7 70.72(16) . . ?
O21 Eu3 O3 133.64(15) . . ?
O13 Eu3 Eu4 92.19(10) . . ?
O13 Eu3 Eu2 32.10(10) . . ?
O13 Eu3 O11 66.52(14) . . ?
O13 Eu3 O22 152.96(16) . . ?
O13 Eu3 N1 82.43(16) . . ?
O13 Eu3 N7 126.20(15) . . ?
O13 Eu3 O3 90.61(15) . . ?
O22 Eu3 Eu4 88.91(10) . . ?
O22 Eu3 Eu2 161.78(10) . . ?
O22 Eu3 O11 134.28(15) . . ?
O22 Eu3 N1 70.57(16) . . ?
O22 Eu3 N7 78.75(16) . . ?
O22 Eu3 O3 75.26(15) . . ?
N1 Eu3 Eu4 94.93(11) . . ?
N1 Eu3 Eu2 107.39(12) . . ?
N7 Eu3 Eu4 107.54(12) . . ?
N7 Eu3 Eu2 94.50(12) . . ?
N7 Eu3 N1 141.42(16) . . ?
O3 Eu3 Eu4 34.52(10) . . ?
O3 Eu3 Eu2 120.26(11) . . ?
O3 Eu3 N1 60.57(15) . . ?
O3 Eu3 N7 132.80(16) . . ?
Eu1 Eu2 Eu3 130.486(12) . . ?
O7 Eu2 Eu3 125.10(10) . . ?
O7 Eu2 Eu1 41.36(10) . . ?
O7 Eu2 O23 63.32(14) . . ?
O7 Eu2 N4 61.61(16) . . ?
O7 Eu2 N9 129.43(17) . . ?
O11 Eu2 Eu3 34.93(10) . . ?
O11 Eu2 Eu1 138.38(10) . . ?
O11 Eu2 O7 159.34(14) . . ?
O11 Eu2 O23 134.36(14) . . ?
O11 Eu2 N4 122.61(16) . . ?
O11 Eu2 N9 61.76(16) . . ?
O13 Eu2 Eu3 32.68(10) . . ?
O13 Eu2 Eu1 111.01(11) . . ?
O13 Eu2 O7 92.81(14) . . ?
O13 Eu2 O11 67.59(14) . . ?
O13 Eu2 O24 130.20(16) . . ?
O13 Eu2 O1 89.38(16) . . ?
O13 Eu2 O23 154.36(15) . . ?
O13 Eu2 N4 91.05(16) . . ?
O13 Eu2 N9 120.53(17) . . ?
O24 Eu2 Eu3 109.84(12) . . ?
O24 Eu2 Eu1 117.42(12) . . ?
O24 Eu2 O7 115.88(15) . . ?
O24 Eu2 O11 83.18(15) . . ?
O24 Eu2 O23 72.51(16) . . ?
O24 Eu2 N4 71.36(17) . . ?
O24 Eu2 N9 72.28(18) . . ?
O1 Eu2 Eu3 96.45(11) . . ?
O1 Eu2 Eu1 36.89(11) . . ?
O1 Eu2 O7 68.81(15) . . ?
O1 Eu2 O11 103.13(15) . . ?
O1 Eu2 O24 137.64(16) . . ?
O1 Eu2 O23 73.84(15) . . ?
O1 Eu2 N4 130.39(17) . . ?
O1 Eu2 N9 74.34(18) . . ?
O23 Eu2 Eu3 164.50(10) . . ?
O23 Eu2 Eu1 44.91(11) . . ?
O23 Eu2 N4 85.66(16) . . ?
O23 Eu2 N9 74.10(17) . . ?
N4 Eu2 Eu3 109.73(12) . . ?
N4 Eu2 Eu1 98.76(12) . . ?
N9 Eu2 Eu3 91.81(13) . . ?
N9 Eu2 Eu1 89.08(14) . . ?
N9 Eu2 N4 142.25(18) . . ?
O9 Eu5 Eu4 38.15(11) . . ?
O9 Eu5 O27 85.10(17) . . ?
O9 Eu5 O26 73.31(15) . . ?
O9 Eu5 O15 68.70(15) . . ?
O9 Eu5 O30 91.9(2) . . ?
O9 Eu5 O28 157.24(17) . . ?
O9 Eu5 O29 87.72(18) . . ?
O9 Eu5 N12 131.71(17) . . ?
O27 Eu5 Eu4 91.89(13) . . ?
O27 Eu5 O26 69.29(16) . . ?
O27 Eu5 O15 129.22(17) . . ?
O27 Eu5 O28 72.28(18) . . ?
O27 Eu5 N12 129.46(18) . . ?
O26 Eu5 Eu4 42.22(9) . . ?
O15 Eu5 Eu4 41.43(11) . . ?
O15 Eu5 O26 61.94(14) . . ?
O15 Eu5 N12 63.21(17) . . ?
O30 Eu5 Eu4 129.71(17) . . ?
O30 Eu5 O27 74.4(2) . . ?
O30 Eu5 O26 141.6(2) . . ?
O30 Eu5 O15 145.09(17) . . ?
O30 Eu5 O28 79.90(19) . . ?
O30 Eu5 O29 72.9(2) . . ?
O30 Eu5 N12 126.0(2) . . ?
O28 Eu5 Eu4 142.15(12) . . ?
O28 Eu5 O26 100.13(15) . . ?
O28 Eu5 O15 128.21(15) . . ?
O28 Eu5 N12 68.26(18) . . ?
O29 Eu5 Eu4 102.51(14) . . ?
O29 Eu5 O27 146.22(18) . . ?
O29 Eu5 O26 139.03(17) . . ?
O29 Eu5 O15 77.46(17) . . ?
O29 Eu5 O28 109.61(19) . . ?
O29 Eu5 N12 78.20(19) . . ?
N12 Eu5 Eu4 100.31(14) . . ?
N12 Eu5 O26 87.77(18) . . ?
O17 Eu1 Eu2 125.06(16) . . ?
O17 Eu1 O20 76.36(18) . . ?
O17 Eu1 O7 139.34(17) . . ?
O17 Eu1 O18 72.46(18) . . ?
O17 Eu1 O23 142.88(17) . . ?
O17 Eu1 N6 132.6(2) . . ?
O17 Eu1 O19 81.3(2) . . ?
O20 Eu1 Eu2 89.62(13) . . ?
O20 Eu1 O7 128.48(17) . . ?
O20 Eu1 O23 69.67(16) . . ?
O20 Eu1 N6 125.96(17) . . ?
O20 Eu1 O19 73.10(18) . . ?
O7 Eu1 Eu2 41.95(10) . . ?
O7 Eu1 O23 62.10(14) . . ?
O7 Eu1 N6 63.87(16) . . ?
O1 Eu1 Eu2 37.49(11) . . ?
O1 Eu1 O17 87.56(19) . . ?
O1 Eu1 O20 79.58(17) . . ?
O1 Eu1 O7 69.81(15) . . ?
O1 Eu1 O18 106.45(18) . . ?
O1 Eu1 O23 72.25(15) . . ?
O1 Eu1 N6 133.31(16) . . ?
O1 Eu1 O19 152.23(17) . . ?
O18 Eu1 Eu2 114.68(13) . . ?
O18 Eu1 O20 147.84(17) . . ?
O18 Eu1 O7 81.91(16) . . ?
O18 Eu1 O23 142.48(15) . . ?
O18 Eu1 N6 73.19(18) . . ?
O18 Eu1 O19 94.39(19) . . ?
O23 Eu1 Eu2 42.55(10) . . ?
N6 Eu1 Eu2 98.63(13) . . ?
N6 Eu1 O23 81.21(16) . . ?
O19 Eu1 Eu2 144.66(14) . . ?
O19 Eu1 O7 132.64(18) . . ?
O19 Eu1 O23 102.11(17) . . ?
O19 Eu1 N6 69.86(19) . . ?
Eu4 O5 Eu3 114.67(17) . . ?
C10 O5 Eu4 122.9(4) . . ?
C10 O5 Eu3 122.2(3) . . ?
C38 O17 Eu1 136.4(5) . . ?
C45 O20 Eu1 130.4(5) . . ?
Eu1 O7 Eu2 96.68(15) . . ?
C16 O7 Eu2 115.6(4) . . ?
C16 O7 Eu1 118.9(4) . . ?
Eu2 O11 Eu3 110.64(16) . . ?
C25 O11 Eu3 119.1(4) . . ?
C25 O11 Eu2 126.4(4) . . ?
C48 O21 Eu3 136.6(5) . . ?
C58 O25 Eu4 138.3(5) . . ?
Eu2 O13 Eu3 115.22(17) . . ?
C28 O13 Eu3 121.8(4) . . ?
C28 O13 Eu2 122.8(4) . . ?
Eu5 O9 Eu4 104.57(17) . . ?
C19 O9 Eu4 128.3(4) . . ?
C19 O9 Eu5 124.5(4) . . ?
C63 O27 Eu5 134.4(6) . . ?
Eu4 O26 Eu5 92.81(13) . . ?
C60 O26 Eu4 130.9(4) . . ?
C60 O26 Eu5 136.0(4) . . ?
C55 O24 Eu2 137.1(5) . . ?
C50 O22 Eu3 137.2(5) . . ?
Eu4 O15 Eu5 97.06(15) . . ?
C34 O15 Eu4 118.9(4) . . ?
C34 O15 Eu5 117.0(4) . . ?
Eu1 O1 Eu2 105.61(17) . . ?
C1 O1 Eu2 129.7(4) . . ?
C1 O1 Eu1 120.8(4) . . ?
C70 O30 Eu5 137.5(6) . . ?
C40 O18 Eu1 135.7(5) . . ?
Eu2 O23 Eu1 92.54(14) . . ?
C53 O23 Eu2 132.6(4) . . ?
C53 O23 Eu1 134.1(4) . . ?
C5 O2 C2 106.6(5) . . ?
N12 O16 H16 109.5 . . ?
C65 O28 Eu5 134.3(5) . . ?
C11 O6 C14 106.4(5) . . ?
C29 O14 C32 107.5(5) . . ?
C7 N2 N1 111.3(5) . . ?
N3 O4 H4 109.5 . . ?
N6 O8 H8 109.5 . . ?
C68 O29 Eu5 131.8(5) . . ?
C20 O10 C23 107.2(5) . . ?
O8 N6 Eu1 123.9(4) . . ?
C17 N6 Eu1 120.9(5) . . ?
C17 N6 O8 115.1(6) . . ?
C43 O19 Eu1 130.5(6) . . ?
C25 N8 N7 111.3(5) . . ?
N5 N4 Eu2 114.8(4) . . ?
C15 N4 Eu2 130.9(5) . . ?
C15 N4 N5 111.1(5) . . ?
N2 N1 Eu3 110.3(4) . . ?
C6 N1 Eu3 136.7(5) . . ?
C6 N1 N2 111.5(6) . . ?
N8 N7 Eu3 112.0(4) . . ?
C24 N7 Eu3 134.2(5) . . ?
C24 N7 N8 111.3(5) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
O12 N9 Eu2 126.1(4) . . ?
C26 N9 Eu2 120.6(5) . . ?
C26 N9 O12 112.7(6) . . ?
C16 N5 N4 111.6(5) . . ?
O16 N12 Eu5 123.6(4) . . ?
C35 N12 Eu5 121.4(5) . . ?
C35 N12 O16 115.0(6) . . ?
N9 O12 H12 109.5 . . ?
N2 C7 C8 116.7(6) . . ?
N2 C7 O3 126.6(6) . . ?
O3 C7 C8 116.7(6) . . ?
O25 C58 C57 117.4(6) . . ?
O25 C58 C59 123.8(7) . . ?
C59 C58 C57 118.8(6) . . ?
O15 C34 C35 118.4(6) . . ?
N11 C34 O15 127.0(7) . . ?
N11 C34 C35 114.5(6) . . ?
O11 C25 C26 116.1(6) . . ?
N8 C25 O11 126.2(6) . . ?
N8 C25 C26 117.6(6) . . ?
O7 C16 C17 116.9(6) . . ?
N5 C16 O7 127.4(6) . . ?
N5 C16 C17 115.5(6) . . ?
O4 N3 Eu4 127.2(4) . . ?
C8 N3 Eu4 120.5(4) . . ?
C8 N3 O4 112.3(5) . . ?
C34 N11 N10 111.1(6) . . ?
C2 C3 H3 127.2 . . ?
C2 C3 C4 105.5(6) . . ?
C4 C3 H3 127.2 . . ?
N11 N10 Eu4 115.7(4) . . ?
C33 N10 Eu4 130.9(5) . . ?
C33 N10 N11 111.8(6) . . ?
N12 C35 C34 111.5(6) . . ?
N12 C35 C36 124.6(7) . . ?
C34 C35 C36 123.7(7) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
N6 C17 C16 113.1(6) . . ?
N6 C17 C18 125.9(6) . . ?
C18 C17 C16 120.7(6) . . ?
O20 C45 C44 124.8(8) . . ?
O20 C45 C46 114.9(8) . . ?
C44 C45 C46 120.3(7) . . ?
O1 C1 H1A 108.9 . . ?
O1 C1 H1B 108.9 . . ?
O1 C1 C2 113.5(5) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
N9 C26 C25 113.2(6) . . ?
N9 C26 C27 126.1(7) . . ?
C27 C26 C25 120.7(7) . . ?
C48 C49 H49 117.6 . . ?
C48 C49 C50 124.7(6) . . ?
C50 C49 H49 117.6 . . ?
O2 C2 C1 115.5(6) . . ?
C3 C2 O2 110.5(6) . . ?
C3 C2 C1 134.0(7) . . ?
O6 C14 C15 117.2(6) . . ?
C13 C14 O6 109.4(6) . . ?
C13 C14 C15 133.2(6) . . ?
C58 C59 H59 116.7 . . ?
C60 C59 C58 126.6(6) . . ?
C60 C59 H59 116.7 . . ?
C29 C30 H30 126.7 . . ?
C29 C30 C31 106.7(7) . . ?
C31 C30 H30 126.7 . . ?
O2 C5 C6 117.6(6) . . ?
C4 C5 O2 110.4(6) . . ?
C4 C5 C6 132.0(7) . . ?
C14 C13 H13 126.5 . . ?
C14 C13 C12 106.9(6) . . ?
C12 C13 H13 126.5 . . ?
O24 C55 C54 124.2(7) . . ?
O24 C55 C56 116.3(7) . . ?
C54 C55 C56 119.4(7) . . ?
C55 C54 H54 116.7 . . ?
C53 C54 C55 126.6(7) . . ?
C53 C54 H54 116.7 . . ?
O6 C11 C10 115.3(5) . . ?
C12 C11 O6 109.8(5) . . ?
C12 C11 C10 134.8(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O14 C32 C33 117.6(6) . . ?
C31 C32 O14 108.4(7) . . ?
C31 C32 C33 134.0(7) . . ?
O21 C48 C49 125.0(6) . . ?
O21 C48 C47 116.7(7) . . ?
C49 C48 C47 118.3(6) . . ?
N3 C8 C7 113.1(6) . . ?
N3 C8 C9 125.8(6) . . ?
C9 C8 C7 121.0(6) . . ?
N7 C24 H24 118.9 . . ?
N7 C24 C23 122.1(6) . . ?
C23 C24 H24 118.9 . . ?
O23 C53 C54 124.7(7) . . ?
O23 C53 C52 116.3(6) . . ?
C54 C53 C52 119.0(7) . . ?
O17 C38 C39 124.1(7) . . ?
O17 C38 C37 115.8(9) . . ?
C39 C38 C37 120.0(8) . . ?
C38 C39 H39A 106.3 . . ?
C38 C39 H39B 106.3 . . ?
H39A C39 H39B 106.4 . . ?
C40 C39 C38 124.1(7) . . ?
C40 C39 H39A 106.3 . . ?
C40 C39 H39B 106.3 . . ?
C21 C22 H22 126.9 . . ?
C23 C22 H22 126.9 . . ?
C23 C22 C21 106.2(6) . . ?
C22 C21 H21 126.5 . . ?
C20 C21 C22 107.1(6) . . ?
C20 C21 H21 126.5 . . ?
O10 C23 C24 118.8(6) . . ?
C22 C23 O10 109.9(6) . . ?
C22 C23 C24 131.2(6) . . ?
O10 C20 C19 116.0(6) . . ?
C21 C20 O10 109.6(6) . . ?
C21 C20 C19 134.1(6) . . ?
O14 C29 C28 115.2(6) . . ?
C30 C29 O14 108.9(7) . . ?
C30 C29 C28 135.7(8) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 C11 111.4(5) . . ?
O5 C10 H10A 109.4 . . ?
O5 C10 H10B 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C13 C12 H12A 126.3 . . ?
C11 C12 C13 107.3(6) . . ?
C11 C12 H12A 126.3 . . ?
N10 C33 C32 124.0(7) . . ?
N10 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
N4 C15 C14 124.6(6) . . ?
N4 C15 H15 117.7 . . ?
C14 C15 H15 117.7 . . ?
O9 C19 C20 114.2(6) . . ?
O9 C19 H19A 108.7 . . ?
O9 C19 H19B 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
O26 C60 C59 126.5(6) . . ?
O26 C60 C61 114.5(6) . . ?
C59 C60 C61 119.0(6) . . ?
N1 C6 C5 123.0(6) . . ?
N1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
O13 C28 C29 111.1(6) . . ?
O13 C28 H28 124.5 . . ?
C29 C28 H28 124.5 . . ?
C3 C4 H4A 126.5 . . ?
C5 C4 C3 107.0(6) . . ?
C5 C4 H4A 126.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O22 C50 C49 123.4(7) . . ?
O22 C50 C51 117.0(7) . . ?
C49 C50 C51 119.6(7) . . ?
O18 C40 C39 125.0(8) . . ?
O18 C40 C41 116.5(7) . . ?
C39 C40 C41 118.4(8) . . ?
C65 C64 H64 116.5 . . ?
C63 C64 H64 116.5 . . ?
C63 C64 C65 126.9(8) . . ?
C30 C31 H31 125.7 . . ?
C32 C31 C30 108.6(7) . . ?
C32 C31 H31 125.7 . . ?
Eu4 O3 Eu3 110.17(17) . . ?
C7 O3 Eu4 127.1(4) . . ?
C7 O3 Eu3 117.2(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O29 C68 C69 125.3(8) . . ?
O29 C68 C67 115.8(9) . . ?
C69 C68 C67 118.8(9) . . ?
C45 C44 H44 117.2 . . ?
C45 C44 C43 125.7(8) . . ?
C43 C44 H44 117.2 . . ?
O28 C65 C64 123.4(8) . . ?
O28 C65 C66 116.7(9) . . ?
C64 C65 C66 119.9(8) . . ?
O19 C43 C44 125.8(8) . . ?
O19 C43 C42 113.2(9) . . ?
C44 C43 C42 120.9(8) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O30 C70 C69 123.6(9) . . ?
O30 C70 C71 117.2(10) . . ?
C69 C70 C71 119.2(9) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O27 C63 C64 124.2(9) . . ?
O27 C63 C62 116.1(8) . . ?
C64 C63 C62 119.6(8) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C68 C69 C70 123.7(8) . . ?
C68 C69 H69 118.2 . . ?
C70 C69 H69 118.2 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu4 O5 C10 C11 77.8(6) . . . . ?
Eu4 O25 C58 C57 -176.2(5) . . . . ?
Eu4 O25 C58 C59 4.1(11) . . . . ?
Eu4 O9 C19 C20 -96.2(6) . . . . ?
Eu4 O26 C60 C59 -9.9(10) . . . . ?
Eu4 O26 C60 C61 169.4(5) . . . . ?
Eu4 O15 C34 N11 25.4(9) . . . . ?
Eu4 O15 C34 C35 -151.1(5) . . . . ?
Eu4 N3 C8 C7 -1.2(8) . . . . ?
Eu4 N3 C8 C9 -178.0(5) . . . . ?
Eu4 N10 C33 C32 18.2(11) . . . . ?
Eu3 O5 C10 C11 -108.0(5) . . . . ?
Eu3 O11 C25 N8 32.2(9) . . . . ?
Eu3 O11 C25 C26 -146.0(5) . . . . ?
Eu3 O21 C48 C49 10.0(11) . . . . ?
Eu3 O21 C48 C47 -170.5(5) . . . . ?
Eu3 O13 C28 C29 -109.0(5) . . . . ?
Eu3 O22 C50 C49 -7.5(11) . . . . ?
Eu3 O22 C50 C51 174.0(5) . . . . ?
Eu3 N1 C6 C5 16.0(11) . . . . ?
Eu3 N7 C24 C23 23.2(10) . . . . ?
Eu2 O7 C16 N5 29.4(9) . . . . ?
Eu2 O7 C16 C17 -144.5(5) . . . . ?
Eu2 O11 C25 N8 -172.3(5) . . . . ?
Eu2 O11 C25 C26 9.6(8) . . . . ?
Eu2 O13 C28 C29 76.0(7) . . . . ?
Eu2 O24 C55 C54 19.6(13) . . . . ?
Eu2 O24 C55 C56 -160.7(6) . . . . ?
Eu2 O1 C1 C2 -99.5(7) . . . . ?
Eu2 O23 C53 C54 -2.1(11) . . . . ?
Eu2 O23 C53 C52 176.0(4) . . . . ?
Eu2 N4 N5 C16 -18.1(7) . . . . ?
Eu2 N4 C15 C14 20.8(11) . . . . ?
Eu2 N9 C26 C25 -12.4(9) . . . . ?
Eu2 N9 C26 C27 167.4(7) . . . . ?
Eu5 O9 C19 C20 105.2(6) . . . . ?
Eu5 O27 C63 C64 -18.4(13) . . . . ?
Eu5 O27 C63 C62 162.4(7) . . . . ?
Eu5 O26 C60 C59 178.1(5) . . . . ?
Eu5 O26 C60 C61 -2.6(9) . . . . ?
Eu5 O15 C34 N11 141.4(6) . . . . ?
Eu5 O15 C34 C35 -35.1(7) . . . . ?
Eu5 O30 C70 C69 -6.5(17) . . . . ?
Eu5 O30 C70 C71 170.0(8) . . . . ?
Eu5 O28 C65 C64 8.4(13) . . . . ?
Eu5 O28 C65 C66 -172.2(5) . . . . ?
Eu5 O29 C68 C69 29.2(13) . . . . ?
Eu5 O29 C68 C67 -151.7(7) . . . . ?
Eu5 N12 C35 C34 -0.1(8) . . . . ?
Eu5 N12 C35 C36 -174.7(6) . . . . ?
Eu1 O17 C38 C39 13.9(13) . . . . ?
Eu1 O17 C38 C37 -164.3(6) . . . . ?
Eu1 O20 C45 C44 -26.1(11) . . . . ?
Eu1 O20 C45 C46 155.8(5) . . . . ?
Eu1 O7 C16 N5 143.7(6) . . . . ?
Eu1 O7 C16 C17 -30.2(7) . . . . ?
Eu1 O1 C1 C2 106.1(6) . . . . ?
Eu1 O18 C40 C39 -8.5(13) . . . . ?
Eu1 O18 C40 C41 172.8(6) . . . . ?
Eu1 O23 C53 C54 -169.2(5) . . . . ?
Eu1 O23 C53 C52 8.8(9) . . . . ?
Eu1 N6 C17 C16 -6.9(8) . . . . ?
Eu1 N6 C17 C18 180.0(5) . . . . ?
Eu1 O19 C43 C44 14.1(15) . . . . ?
Eu1 O19 C43 C42 -170.3(8) . . . . ?
O17 C38 C39 C40 0.1(13) . . . . ?
O20 C45 C44 C43 -3.9(15) . . . . ?
O7 C16 C17 N6 24.0(9) . . . . ?
O7 C16 C17 C18 -162.5(6) . . . . ?
O11 C25 C26 N9 2.9(10) . . . . ?
O11 C25 C26 C27 -176.8(7) . . . . ?
O25 C58 C59 C60 -0.7(11) . . . . ?
O24 C55 C54 C53 -5.0(15) . . . . ?
O15 C34 N11 N10 -5.8(10) . . . . ?
O15 C34 C35 N12 22.9(9) . . . . ?
O15 C34 C35 C36 -162.4(7) . . . . ?
O1 C1 C2 O2 57.8(9) . . . . ?
O1 C1 C2 C3 -125.9(9) . . . . ?
O30 C70 C69 C68 -1.4(17) . . . . ?
O2 C5 C6 N1 6.5(11) . . . . ?
O2 C5 C4 C3 -0.8(9) . . . . ?
O16 N12 C35 C34 176.7(6) . . . . ?
O16 N12 C35 C36 2.2(11) . . . . ?
O6 C14 C13 C12 0.7(8) . . . . ?
O6 C14 C15 N4 10.2(11) . . . . ?
O6 C11 C10 O5 47.4(7) . . . . ?
O6 C11 C12 C13 -0.8(8) . . . . ?
O14 C32 C33 N10 10.1(11) . . . . ?
O14 C32 C31 C30 0.5(9) . . . . ?
O14 C29 C28 O13 50.2(8) . . . . ?
N2 N1 C6 C5 -179.5(6) . . . . ?
N2 C7 C8 N3 178.6(6) . . . . ?
N2 C7 C8 C9 -4.5(10) . . . . ?
N2 C7 O3 Eu4 -174.7(5) . . . . ?
N2 C7 O3 Eu3 34.3(8) . . . . ?
O4 N3 C8 C7 176.6(5) . . . . ?
O4 N3 C8 C9 -0.2(10) . . . . ?
O8 N6 C17 C16 176.0(6) . . . . ?
O8 N6 C17 C18 2.9(10) . . . . ?
O29 C68 C69 C70 -10.5(15) . . . . ?
O10 C20 C19 O9 56.3(8) . . . . ?
N8 N7 C24 C23 -176.5(6) . . . . ?
N8 C25 C26 N9 -175.4(7) . . . . ?
N8 C25 C26 C27 4.8(11) . . . . ?
N4 N5 C16 O7 -6.5(10) . . . . ?
N4 N5 C16 C17 167.6(5) . . . . ?
N1 N2 C7 C8 175.0(5) . . . . ?
N1 N2 C7 O3 -2.8(9) . . . . ?
N7 N8 C25 O11 -4.2(10) . . . . ?
N7 N8 C25 C26 173.9(6) . . . . ?
N7 C24 C23 O10 6.9(11) . . . . ?
N7 C24 C23 C22 -170.7(8) . . . . ?
C57 C58 C59 C60 179.6(7) . . . . ?
N5 N4 C15 C14 179.1(6) . . . . ?
N5 C16 C17 N6 -150.7(6) . . . . ?
N5 C16 C17 C18 22.8(10) . . . . ?
O12 N9 C26 C25 175.9(6) . . . . ?
O12 N9 C26 C27 -4.3(12) . . . . ?
C7 N2 N1 Eu3 -24.4(6) . . . . ?
C7 N2 N1 C6 166.9(6) . . . . ?
C58 C59 C60 O26 4.2(11) . . . . ?
C58 C59 C60 C61 -175.1(7) . . . . ?
C34 N11 N10 Eu4 -14.4(7) . . . . ?
C34 N11 N10 C33 178.7(6) . . . . ?
C25 N8 N7 Eu3 -20.6(6) . . . . ?
C25 N8 N7 C24 174.5(6) . . . . ?
N11 C34 C35 N12 -154.0(6) . . . . ?
N11 C34 C35 C36 20.7(10) . . . . ?
N11 N10 C33 C32 -177.5(7) . . . . ?
C35 C34 N11 N10 170.8(5) . . . . ?
C45 C44 C43 O19 10.0(17) . . . . ?
C45 C44 C43 C42 -165.2(11) . . . . ?
C2 O2 C5 C6 -179.3(6) . . . . ?
C2 O2 C5 C4 0.6(8) . . . . ?
C2 C3 C4 C5 0.8(10) . . . . ?
C14 O6 C11 C10 -175.8(5) . . . . ?
C14 O6 C11 C12 1.3(7) . . . . ?
C14 C13 C12 C11 0.0(8) . . . . ?
C30 C29 C28 O13 -123.6(9) . . . . ?
C5 O2 C2 C3 0.0(8) . . . . ?
C5 O2 C2 C1 177.1(6) . . . . ?
C13 C14 C15 N4 -173.8(8) . . . . ?
C55 C54 C53 O23 -3.0(14) . . . . ?
C55 C54 C53 C52 179.0(8) . . . . ?
C11 O6 C14 C13 -1.2(7) . . . . ?
C11 O6 C14 C15 175.7(6) . . . . ?
C32 O14 C29 C30 1.5(8) . . . . ?
C32 O14 C29 C28 -174.0(6) . . . . ?
C48 C49 C50 O22 1.2(12) . . . . ?
C48 C49 C50 C51 179.7(7) . . . . ?
C8 C7 O3 Eu4 7.5(8) . . . . ?
C8 C7 O3 Eu3 -143.4(4) . . . . ?
C38 C39 C40 O18 -2.6(13) . . . . ?
C38 C39 C40 C41 176.1(8) . . . . ?
C22 C21 C20 O10 1.0(8) . . . . ?
C22 C21 C20 C19 -171.9(8) . . . . ?
C21 C22 C23 O10 -0.2(9) . . . . ?
C21 C22 C23 C24 177.6(8) . . . . ?
C21 C20 C19 O9 -131.1(8) . . . . ?
C23 O10 C20 C21 -1.1(8) . . . . ?
C23 O10 C20 C19 173.2(6) . . . . ?
C23 C22 C21 C20 -0.5(9) . . . . ?
C20 O10 C23 C24 -177.3(6) . . . . ?
C20 O10 C23 C22 0.8(8) . . . . ?
C29 O14 C32 C33 176.3(6) . . . . ?
C29 O14 C32 C31 -1.2(8) . . . . ?
C29 C30 C31 C32 0.4(10) . . . . ?
C10 C11 C12 C13 175.4(7) . . . . ?
C12 C11 C10 O5 -128.7(8) . . . . ?
C33 C32 C31 C30 -176.4(8) . . . . ?
C15 N4 N5 C16 179.8(6) . . . . ?
C15 C14 C13 C12 -175.5(8) . . . . ?
C6 C5 C4 C3 179.0(8) . . . . ?
C4 C3 C2 O2 -0.5(9) . . . . ?
C4 C3 C2 C1 -176.9(8) . . . . ?
C4 C5 C6 N1 -173.4(8) . . . . ?
C37 C38 C39 C40 178.2(8) . . . . ?
C50 C49 C48 O21 -2.4(12) . . . . ?
C50 C49 C48 C47 178.1(7) . . . . ?
C31 C30 C29 O14 -1.2(9) . . . . ?
C31 C30 C29 C28 172.9(8) . . . . ?
C31 C32 C33 N10 -173.2(9) . . . . ?
O3 C7 C8 N3 -3.4(9) . . . . ?
O3 C7 C8 C9 173.5(6) . . . . ?
C65 C64 C63 O27 -3.9(15) . . . . ?
C65 C64 C63 C62 175.3(9) . . . . ?
C46 C45 C44 C43 174.2(9) . . . . ?
C63 C64 C65 O28 8.5(15) . . . . ?
C63 C64 C65 C66 -170.8(9) . . . . ?
C56 C55 C54 C53 175.3(9) . . . . ?
C67 C68 C69 C70 170.4(9) . . . . ?
C71 C70 C69 C68 -177.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
