# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_p1
_database_code_depnum_ccdc_archive 'CCDC 1470888'
_audit_update_record             
;
2016-03-28 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;
_audit_creation_date             2016-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C82 H60 Eu3 N5 O22'
_chemical_formula_sum            'C82 H60 Eu3 N5 O22'
_chemical_formula_weight         1923.23
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.0457(10)
_cell_length_b                   24.685(2)
_cell_length_c                   13.3843(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.5310(10)
_cell_angle_gamma                90
_cell_volume                     3924.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.446
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22484
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_min         1.543
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                12212
_reflns_number_total             14659
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.600
_refine_diff_density_min         -1.990
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.527(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1034
_refine_ls_number_reflns         14659
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0548P)²+17.6044P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1325
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.473(12) 0.527(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H72 of C72, H75 of C75, H78A of C78, H77 of C77, H73 of
  C73, H82 of C82, H71 of C71, H34 of C34, H11 of C11, H35 of C35, H9 of C9,
  H14 of C14, H17 of C17, H22 of C22, H4 of C4, H12 of C12, H24 of C24, H7 of
  C7, H18 of C18, H23 of C23, H31 of C31, H5 of C5, H33 of C33, H28 of C28, H37
  of C37, H41 of C41, H3 of C3, H16 of C16, H29 of C29, H26 of C26, H54 of C54,
  H60 of C60, H61 of C61, H48 of C48, H52 of C52, H66 of C66, H43 of C43, H68
  of C68, H42 of C42, H62 of C62, H56 of C56, H64 of C64, H47 of C47, H69 of
  C69, H50 of C50, H53 of C53, H45 of C45
 At 1.5 times of:
  All C(H,H,H) groups, H78B of C78, All O(H,H) groups
3. Restrained distances
 N5-C80A = N5-C80B
 1.5 with sigma of 0.02
 C80A-C81A = C80B-C81B
 1.54 with sigma of 0.02
 N5-C81A = N5-C81B
 2.4 with sigma of 0.02
 H78B-H80D
 2 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C80A \\sim C80B \\sim C81A \\sim C81B: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C78 \\sim C79 \\sim C80A \\sim C81B \\sim C80B \\sim N5 \\sim C81A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C80A) \\sim Ueq, Uanis(C80B) \\sim Ueq, Uanis(C81A) \\sim Ueq,
Uanis(C81B) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C78) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C80B)=Sof(H80C)=Sof(H80D)=Sof(C81B)=Sof(H81D)=Sof(H81E)=Sof(H81F)=1-FVAR(1)
 Sof(C80A)=Sof(H80A)=Sof(H80B)=Sof(C81A)=Sof(H81A)=Sof(H81B)=Sof(H81C)=FVAR(1)
6.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
6.b Secondary CH2 refined with riding coordinates:
 C78(H78A,H78B), C80A(H80A,H80B), C80B(H80C,H80D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12), C14(H14),
 C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C26(H26), C28(H28),
  C29(H29), C31(H31), C33(H33), C34(H34), C35(H35), C37(H37), C41(H41),
 C42(H42), C43(H43), C45(H45), C47(H47), C48(H48), C50(H50), C52(H52), C53(H53),
  C54(H54), C56(H56), C60(H60), C61(H61), C62(H62), C64(H64), C66(H66),
 C68(H68), C69(H69), C71(H71), C72(H72), C73(H73), C75(H75), C77(H77), C82(H82)
6.d Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C81A(H81A,H81B,H81C), C81B(H81D,H81E,H81F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0570(6) 0.9277(3) 1.5473(5) 0.027(2) Uani 1 1 d . . . . .
C2 C 1.0372(7) 0.9872(3) 1.5449(6) 0.031(2) Uani 1 1 d . . . . .
C3 C 1.0085(10) 1.0152(4) 1.6289(7) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.9969 0.9959 1.6860 0.067 Uiso 1 1 calc R . . . .
C4 C 0.9976(12) 1.0707(4) 1.6269(7) 0.071(4) Uani 1 1 d . . . . .
H4 H 0.9841 1.0890 1.6845 0.086 Uiso 1 1 calc R . . . .
C5 C 1.0062(10) 1.0986(4) 1.5422(7) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.9960 1.1360 1.5417 0.066 Uiso 1 1 calc R . . . .
C6 C 1.0303(7) 1.0731(3) 1.4544(6) 0.031(2) Uani 1 1 d . . . . .
C7 C 1.0433(7) 1.0174(3) 1.4574(6) 0.032(2) Uani 1 1 d . . . . .
H7 H 1.0566 0.9994 1.3995 0.039 Uiso 1 1 calc R . . . .
C8 C 1.0383(8) 1.1045(4) 1.3636(6) 0.036(2) Uani 1 1 d . . . . .
C9 C 1.0071(7) 1.0848(3) 1.2646(6) 0.033(2) Uani 1 1 d . . . . .
H9 H 0.9805 1.0495 1.2547 0.039 Uiso 1 1 calc R . . . .
C10 C 1.0153(7) 1.1173(3) 1.1803(6) 0.030(2) Uani 1 1 d . . . . .
C11 C 1.0499(9) 1.1699(3) 1.1982(7) 0.045(3) Uani 1 1 d . . . . .
H11 H 1.0512 1.1926 1.1429 0.054 Uiso 1 1 calc R . . . .
C12 C 1.0733(9) 1.1587(4) 1.3676(7) 0.049(3) Uani 1 1 d . . . . .
H12 H 1.0923 1.1738 1.4318 0.059 Uiso 1 1 calc R . . . .
C13 C 0.9829(7) 1.0965(3) 1.0762(6) 0.031(2) Uani 1 1 d . . . . .
C14 C 0.9954(7) 1.0426(3) 1.0553(6) 0.029(2) Uani 1 1 d . . . . .
H14 H 1.0222 1.0189 1.1078 0.035 Uiso 1 1 calc R . . . .
C15 C 0.9682(7) 1.0228(3) 0.9563(6) 0.030(2) Uani 1 1 d . . . . .
C16 C 0.9216(8) 1.0563(4) 0.8802(6) 0.042(3) Uani 1 1 d . . . . .
H16 H 0.9010 1.0433 0.8146 0.050 Uiso 1 1 calc R . . . .
C17 C 0.9058(8) 1.1095(4) 0.9021(6) 0.043(3) Uani 1 1 d . . . . .
H17 H 0.8726 1.1321 0.8501 0.051 Uiso 1 1 calc R . . . .
C18 C 0.9361(8) 1.1308(4) 0.9956(6) 0.041(2) Uani 1 1 d . . . . .
H18 H 0.9262 1.1675 1.0067 0.049 Uiso 1 1 calc R . . . .
C19 C 0.9951(6) 0.9654(3) 0.9381(6) 0.027(2) Uani 1 1 d . . . . .
C20 C 1.1955(7) 0.7741(4) 0.9346(6) 0.030(2) Uani 1 1 d . . . . .
C21 C 1.2648(6) 0.7235(3) 0.9497(6) 0.0259(19) Uani 1 1 d . . . . .
C22 C 1.3234(7) 0.7109(4) 1.0459(6) 0.036(2) Uani 1 1 d . . . . .
H22 H 1.3257 0.7355 1.0988 0.044 Uiso 1 1 calc R . . . .
C23 C 1.3770(8) 0.6622(4) 1.0617(6) 0.047(3) Uani 1 1 d . . . . .
H23 H 1.4192 0.6546 1.1249 0.056 Uiso 1 1 calc R . . . .
C24 C 1.3701(8) 0.6254(4) 0.9888(7) 0.046(3) Uani 1 1 d . . . . .
H24 H 1.4074 0.5926 1.0027 0.055 Uiso 1 1 calc R . . . .
C25 C 1.3072(8) 0.6341(3) 0.8889(6) 0.037(2) Uani 1 1 d . . . . .
C26 C 1.2581(6) 0.6873(3) 0.8702(6) 0.028(2) Uani 1 1 d . . . . .
H26 H 1.2225 0.6970 0.8056 0.034 Uiso 1 1 calc R . . . .
C27 C 1.2984(7) 0.5953(3) 0.8096(6) 0.033(2) Uani 1 1 d . . . . .
C28 C 1.2692(9) 0.5423(4) 0.8267(8) 0.053(3) Uani 1 1 d . . . . .
H28 H 1.2615 0.5333 0.8927 0.064 Uiso 1 1 calc R . . . .
C29 C 1.2597(10) 0.5169(4) 0.6629(9) 0.058(3) Uani 1 1 d . . . . .
H29 H 1.2483 0.4903 0.6131 0.070 Uiso 1 1 calc R . . . .
C30 C 1.2850(9) 0.5693(4) 0.6340(7) 0.046(3) Uani 1 1 d . . . . .
C31 C 1.3024(7) 0.6089(4) 0.7079(7) 0.038(2) Uani 1 1 d . . . . .
H31 H 1.3168 0.6444 0.6906 0.045 Uiso 1 1 calc R . . . .
C32 C 1.2890(8) 0.5821(4) 0.5279(7) 0.043(3) Uani 1 1 d . . . . .
C33 C 1.3245(10) 0.5454(4) 0.4651(8) 0.055(3) Uani 1 1 d . . . . .
H33 H 1.3462 0.5111 0.4901 0.067 Uiso 1 1 calc R . . . .
C34 C 1.3296(11) 0.5573(4) 0.3635(8) 0.064(4) Uani 1 1 d . . . . .
H34 H 1.3511 0.5311 0.3207 0.077 Uiso 1 1 calc R . . . .
C35 C 1.3019(9) 0.6088(4) 0.3287(7) 0.050(3) Uani 1 1 d . . . . .
H35 H 1.3082 0.6179 0.2624 0.060 Uiso 1 1 calc R . . . .
C36 C 1.2646(7) 0.6474(4) 0.3910(6) 0.034(2) Uani 1 1 d . . . . .
C37 C 1.2591(7) 0.6346(3) 0.4903(6) 0.033(2) Uani 1 1 d . . . . .
H37 H 1.2356 0.6605 0.5327 0.039 Uiso 1 1 calc R . . . .
C38 C 1.2277(7) 0.7022(4) 0.3507(7) 0.038(2) Uani 1 1 d . . . . .
C39 C 0.9080(6) 0.8173(4) 0.9814(5) 0.0278(18) Uani 1 1 d . . . . .
C40 C 0.7929(6) 0.7916(3) 0.9700(6) 0.028(2) Uani 1 1 d . . . . .
C41 C 0.7427(8) 0.7792(4) 1.0510(6) 0.047(3) Uani 1 1 d . . . . .
H41 H 0.7812 0.7852 1.1163 0.056 Uiso 1 1 calc R . . . .
C42 C 0.6355(9) 0.7579(5) 1.0373(7) 0.065(3) Uani 1 1 d . . . . .
H42 H 0.6026 0.7494 1.0935 0.078 Uiso 1 1 calc R . . . .
C43 C 0.5766(7) 0.7491(5) 0.9414(7) 0.052(3) Uani 1 1 d . . . . .
H43 H 0.5033 0.7359 0.9326 0.063 Uiso 1 1 calc R . . . .
C44 C 0.6279(7) 0.7603(4) 0.8573(6) 0.033(2) Uani 1 1 d . . . . .
C45 C 0.7366(6) 0.7811(3) 0.8728(5) 0.0264(19) Uani 1 1 d . . . . .
H45 H 0.7720 0.7880 0.8175 0.032 Uiso 1 1 calc R . . . .
C46 C 0.5649(7) 0.7544(4) 0.7525(6) 0.034(2) Uani 1 1 d . . . . .
C47 C 0.4495(7) 0.7651(4) 0.7277(6) 0.039(2) Uani 1 1 d . . . . .
H47 H 0.4110 0.7748 0.7797 0.046 Uiso 1 1 calc R . . . .
C48 C 0.4454(7) 0.7502(4) 0.5575(7) 0.040(3) Uani 1 1 d . . . . .
H48 H 0.4046 0.7487 0.4921 0.048 Uiso 1 1 calc R . . . .
C49 C 0.5605(7) 0.7397(3) 0.5710(6) 0.034(2) Uani 1 1 d . . . . .
C50 C 0.6211(7) 0.7412(4) 0.6722(6) 0.034(2) Uani 1 1 d . . . . .
H50 H 0.6977 0.7335 0.6848 0.041 Uiso 1 1 calc R . . . .
C51 C 0.6211(7) 0.7287(4) 0.4851(6) 0.033(2) Uani 1 1 d . . . . .
C52 C 0.5674(9) 0.6999(5) 0.4018(8) 0.064(3) Uani 1 1 d . . . . .
H52 H 0.4955 0.6859 0.4007 0.077 Uiso 1 1 calc R . . . .
C53 C 0.6243(9) 0.6922(5) 0.3191(8) 0.071(3) Uani 1 1 d . . . . .
H53 H 0.5873 0.6744 0.2619 0.086 Uiso 1 1 calc R . . . .
C54 C 0.7305(9) 0.7098(4) 0.3201(7) 0.048(3) Uani 1 1 d . . . . .
H54 H 0.7680 0.7025 0.2661 0.058 Uiso 1 1 calc R . . . .
C55 C 0.7821(7) 0.7387(3) 0.4028(6) 0.030(2) Uani 1 1 d . . . . .
C56 C 0.7285(6) 0.7486(3) 0.4841(6) 0.0256(19) Uani 1 1 d . . . . .
H56 H 0.7646 0.7687 0.5387 0.031 Uiso 1 1 calc R . . . .
C57 C 0.8966(7) 0.7622(3) 0.4014(6) 0.031(2) Uani 1 1 d . . . . .
C58 C 0.2712(7) 0.9005(4) 0.8764(7) 0.037(2) Uani 1 1 d . . . . .
C59 C 0.3948(7) 0.9080(4) 0.9022(6) 0.033(2) Uani 1 1 d . . . . .
C60 C 0.4458(7) 0.9215(5) 0.9991(6) 0.045(3) Uani 1 1 d . . . . .
H60 H 0.4038 0.9241 1.0513 0.054 Uiso 1 1 calc R . . . .
C61 C 0.5595(7) 0.9309(5) 1.0168(7) 0.052(3) Uani 1 1 d . . . . .
H61 H 0.5940 0.9397 1.0822 0.062 Uiso 1 1 calc R . . . .
C62 C 0.6259(8) 0.9278(5) 0.9404(6) 0.051(3) Uani 1 1 d . . . . .
H62 H 0.7023 0.9358 0.9545 0.061 Uiso 1 1 calc R . . . .
C63 C 0.5756(6) 0.9123(4) 0.8417(6) 0.034(2) Uani 1 1 d . . . . .
C64 C 0.4625(6) 0.9044(4) 0.8245(6) 0.034(2) Uani 1 1 d . . . . .
H64 H 0.4275 0.8963 0.7590 0.041 Uiso 1 1 calc R . . . .
C65 C 0.6468(7) 0.9056(3) 0.7607(6) 0.031(2) Uani 1 1 d . . . . .
C66 C 0.5984(6) 0.8994(4) 0.6594(6) 0.033(2) Uani 1 1 d . . . . .
H66 H 0.5208 0.9025 0.6406 0.039 Uiso 1 1 calc R . . . .
C67 C 0.6643(6) 0.8888(3) 0.5868(6) 0.0255(19) Uani 1 1 d . . . . .
C68 C 0.7780(6) 0.8844(3) 0.6199(5) 0.030(2) Uani 1 1 d . . . . .
H68 H 0.8239 0.8765 0.5724 0.036 Uiso 1 1 calc R . . . .
C69 C 0.7602(6) 0.9017(3) 0.7848(6) 0.028(2) Uani 1 1 d . . . . .
H69 H 0.7932 0.9068 0.8521 0.034 Uiso 1 1 calc R . . . .
C70 C 0.6188(6) 0.8807(3) 0.4761(6) 0.030(2) Uani 1 1 d . . . . .
C71 C 0.6912(6) 0.8814(4) 0.4045(5) 0.032(2) Uani 1 1 d . . . . .
H71 H 0.7680 0.8870 0.4250 0.038 Uiso 1 1 calc R . . . .
C72 C 0.6490(6) 0.8740(5) 0.3049(6) 0.047(3) Uani 1 1 d . . . . .
H72 H 0.6973 0.8761 0.2575 0.056 Uiso 1 1 calc R . . . .
C73 C 0.5357(6) 0.8634(5) 0.2722(6) 0.044(2) Uani 1 1 d . . . . .
H73 H 0.5091 0.8560 0.2044 0.052 Uiso 1 1 calc R . . . .
C74 C 0.4629(6) 0.8640(4) 0.3418(5) 0.0277(18) Uani 1 1 d . . . . .
C75 C 0.5051(5) 0.8728(3) 0.4428(5) 0.0226(16) Uani 1 1 d . . . . .
H75 H 0.4558 0.8735 0.4894 0.027 Uiso 1 1 calc R . . . .
C76 C 0.3407(7) 0.8567(3) 0.3042(6) 0.033(2) Uani 1 1 d . . . . .
C77 C 1.2587(10) 0.9781(5) 1.2285(10) 0.065(4) Uani 1 1 d . . . . .
H77 H 1.2314 0.9606 1.2809 0.078 Uiso 1 1 calc R . . . .
C78 C 1.402(2) 1.0279(13) 1.3800(11) 0.239(3) Uani 1 1 d . U . A -2
H78A H 1.3720 1.0035 1.4255 0.287 Uiso 1 1 calc R . . A -2
H78B H 1.4824 1.0210 1.3845 0.359 Uiso 1 1 calc DR . . A -2
C79 C 1.381(3) 1.0846(13) 1.403(2) 0.246(6) Uani 1 1 d . U . A -2
H79A H 1.3239 1.0990 1.3511 0.369 Uiso 1 1 calc GR . . A -2
H79B H 1.4488 1.1051 1.4058 0.369 Uiso 1 1 calc GR . . A -2
H79C H 1.3554 1.0866 1.4672 0.369 Uiso 1 1 calc GR . . A -2
C82 C 0.9573(7) 0.9013(4) 1.2507(6) 0.036(2) Uani 1 1 d . . . . .
H82 H 0.9080 0.9255 1.2129 0.043 Uiso 1 1 calc R . . . .
C80A C 1.3909(14) 1.0418(6) 1.1714(12) 0.126(3) Uani 0.752(19) 1 d D U P A 1
H80A H 1.3935 1.0144 1.1199 0.151 Uiso 0.752(19) 1 calc R . P A 1
H80B H 1.4674 1.0518 1.2001 0.151 Uiso 0.752(19) 1 calc R . P A 1
C80B C 1.4297(15) 1.0284(6) 1.1987(11) 0.127(3) Uani 0.248(19) 1 d D U P A 2
H80C H 1.4181 1.0098 1.1339 0.152 Uiso 0.248(19) 1 calc R . P A 2
H80D H 1.4982 1.0149 1.2395 0.152 Uiso 0.248(19) 1 calc DR . P A 2
C81A C 1.3260(18) 1.0912(6) 1.1254(13) 0.150(5) Uani 0.752(19) 1 d D U P A 1
H81A H 1.2988 1.0847 1.0549 0.225 Uiso 0.752(19) 1 calc GR . P A 1
H81B H 1.3749 1.1222 1.1324 0.225 Uiso 0.752(19) 1 calc GR . P A 1
H81C H 1.2636 1.0979 1.1599 0.225 Uiso 0.752(19) 1 calc GR . P A 1
C81B C 1.435(2) 1.0905(6) 1.184(2) 0.139(6) Uani 0.248(19) 1 d D U P A 2
H81D H 1.4215 1.1084 1.2446 0.209 Uiso 0.248(19) 1 calc GR . P A 2
H81E H 1.3794 1.1013 1.1281 0.209 Uiso 0.248(19) 1 calc GR . P A 2
H81F H 1.5086 1.1003 1.1709 0.209 Uiso 0.248(19) 1 calc GR . P A 2
Eu1 Eu 1.04111(3) 0.86616(2) 0.78544(2) 0.02051(8) Uani 1 1 d . . . . .
Eu2 Eu 1.13940(3) 0.87298(2) 1.09867(2) 0.02328(8) Uani 1 1 d . . . . .
Eu3 Eu 1.09711(3) 0.82172(2) 1.38922(3) 0.02429(8) Uani 1 1 d . . . . .
N1 N 1.0821(8) 1.1903(3) 1.2915(5) 0.048(2) Uani 1 1 d . . . . .
N2 N 1.2508(9) 0.5026(3) 0.7576(7) 0.062(3) Uani 1 1 d . . . . .
N3 N 0.3908(6) 0.7621(3) 0.6330(5) 0.041(2) Uani 1 1 d . . . . .
N4 N 0.8273(6) 0.8910(3) 0.7170(5) 0.0336(18) Uani 1 1 d . . . . .
N5 N 1.3301(8) 1.0206(4) 1.2524(7) 0.117(4) Uani 1 1 d D U . . .
O1 O 1.0444(5) 0.9019(2) 1.6251(4) 0.0320(15) Uani 1 1 d . . . . .
O2 O 1.0886(5) 0.9064(2) 1.4735(4) 0.0333(15) Uani 1 1 d . . . . .
O3 O 1.0106(5) 0.9339(2) 1.0131(4) 0.0304(15) Uani 1 1 d . . . . .
O4 O 0.9994(5) 0.9503(2) 0.8489(4) 0.0318(15) Uani 1 1 d . . . . .
O5 O 1.1783(5) 0.7967(3) 1.0143(4) 0.0433(17) Uani 1 1 d . . . . .
O6 O 1.1576(5) 0.7891(2) 0.8461(4) 0.0367(16) Uani 1 1 d . . . . .
O7 O 1.2351(6) 0.7120(3) 0.2585(5) 0.057(2) Uani 1 1 d . . . . .
O8 O 1.1903(5) 0.7359(2) 0.4082(4) 0.0376(16) Uani 1 1 d . . . . .
O9 O 0.9589(4) 0.8270(2) 1.0686(4) 0.0354(14) Uani 1 1 d . . . . .
O10 O 0.9454(4) 0.8276(3) 0.9014(4) 0.0357(15) Uani 1 1 d . . . . .
O11 O 0.9447(5) 0.7552(3) 0.3253(5) 0.0476(19) Uani 1 1 d . . . . .
O12 O 0.9441(5) 0.7911(2) 0.4749(4) 0.0337(15) Uani 1 1 d . . . . .
O13 O 0.2282(4) 0.8950(3) 0.7847(4) 0.0441(18) Uani 1 1 d . . . . .
O14 O 0.2125(5) 0.8981(3) 0.9457(5) 0.0413(17) Uani 1 1 d . . . . .
O15 O 0.3058(5) 0.8569(3) 0.2108(4) 0.0395(17) Uani 1 1 d . . . . .
O16 O 0.2771(4) 0.8505(3) 0.3703(4) 0.0389(17) Uani 1 1 d . . . . .
O17 O 0.9226(5) 0.8694(3) 1.3098(4) 0.0541(18) Uani 1 1 d . . . . .
O18 O 1.0606(5) 0.9009(3) 1.2417(4) 0.0398(17) Uani 1 1 d . . . . .
O19 O 1.2285(6) 0.9616(3) 1.1426(6) 0.057(2) Uani 1 1 d . . . . .
O1W O 0.9630(5) 0.7964(2) 0.6771(4) 0.0336(15) Uani 1 1 d . . . . .
H1WA H 0.9870 0.7652 0.7012 0.050 Uiso 1 1 d GR . . . .
H1WB H 0.9816 0.8004 0.6177 0.050 Uiso 1 1 d GR . . . .
O2W O 1.1906(5) 0.8117(3) 1.5652(4) 0.0430(18) Uani 1 1 d . . . . .
H2WA H 1.1900 0.8429 1.6010 0.064 Uiso 1 1 d GR . . . .
H2WB H 1.2640 0.8019 1.5697 0.064 Uiso 1 1 d GR . . . .
O3W O 1.1117(4) 0.7932(2) 1.2141(4) 0.0305(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.489(12) . ?
C1 O1 1.252(9) . ?
C1 O2 1.232(9) . ?
C2 C3 1.409(13) . ?
C2 C7 1.399(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.346(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.405(12) . ?
C6 C7 1.385(12) . ?
C6 C8 1.458(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.404(11) . ?
C8 C12 1.401(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.401(11) . ?
C10 C11 1.373(12) . ?
C10 C13 1.477(11) . ?
C11 H11 0.9300 . ?
C11 N1 1.342(11) . ?
C12 H12 0.9300 . ?
C12 N1 1.300(12) . ?
C13 C14 1.373(11) . ?
C13 C18 1.414(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.399(10) . ?
C15 C16 1.359(11) . ?
C15 C19 1.483(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.350(12) . ?
C18 H18 0.9300 . ?
C19 O3 1.258(9) . ?
C19 O4 1.260(9) . ?
C20 C21 1.498(12) . ?
C20 O5 1.251(10) . ?
C20 O6 1.252(9) . ?
C21 C22 1.397(10) . ?
C21 C26 1.381(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.325(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.440(12) . ?
C25 C26 1.445(12) . ?
C25 C27 1.420(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(13) . ?
C27 C31 1.411(12) . ?
C28 H28 0.9300 . ?
C28 N2 1.340(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.399(14) . ?
C29 N2 1.337(15) . ?
C30 C31 1.381(13) . ?
C30 C32 1.464(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.353(14) . ?
C32 C37 1.414(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.403(15) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(14) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(13) . ?
C36 C37 1.379(12) . ?
C36 C38 1.497(12) . ?
C37 H37 0.9300 . ?
C38 O7 1.275(11) . ?
C38 O8 1.266(11) . ?
C39 C40 1.509(10) . ?
C39 Eu2 3.267(7) . ?
C39 O9 1.248(8) . ?
C39 O10 1.255(9) . ?
C40 C41 1.361(12) . ?
C40 C45 1.388(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(14) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(13) . ?
C43 H43 0.9300 . ?
C43 C44 1.399(12) . ?
C44 C45 1.389(11) . ?
C44 C46 1.487(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.400(12) . ?
C46 C50 1.399(12) . ?
C47 H47 0.9300 . ?
C47 N3 1.347(10) . ?
C48 H48 0.9300 . ?
C48 C49 1.393(12) . ?
C48 N3 1.326(12) . ?
C49 C50 1.429(11) . ?
C49 C51 1.484(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.388(13) . ?
C51 C56 1.386(11) . ?
C52 H52 0.9300 . ?
C52 C53 1.407(15) . ?
C53 H53 0.9300 . ?
C53 C54 1.349(14) . ?
C54 H54 0.9300 . ?
C54 C55 1.375(12) . ?
C55 C56 1.376(11) . ?
C55 C57 1.500(11) . ?
C56 H56 0.9300 . ?
C57 Eu3 2.854(8) 1_554 ?
C57 O11 1.264(10) . ?
C57 O12 1.272(9) . ?
C58 C59 1.483(11) . ?
C58 Eu1 2.960(8) 1_455 ?
C58 O13 1.259(10) . ?
C58 O14 1.257(11) . ?
C59 C60 1.380(11) . ?
C59 C64 1.427(11) . ?
C60 H60 0.9300 . ?
C60 C61 1.371(12) . ?
C61 H61 0.9300 . ?
C61 C62 1.401(13) . ?
C62 H62 0.9300 . ?
C62 C63 1.411(11) . ?
C63 C64 1.359(11) . ?
C63 C65 1.498(12) . ?
C64 H64 0.9300 . ?
C65 C66 1.392(10) . ?
C65 C69 1.355(11) . ?
C66 H66 0.9300 . ?
C66 C67 1.378(11) . ?
C67 C68 1.372(10) . ?
C67 C70 1.506(10) . ?
C68 H68 0.9300 . ?
C68 N4 1.346(9) . ?
C69 H69 0.9300 . ?
C69 N4 1.337(10) . ?
C70 C71 1.399(10) . ?
C70 C75 1.382(9) . ?
C71 H71 0.9300 . ?
C71 C72 1.358(10) . ?
C72 H72 0.9300 . ?
C72 C73 1.388(10) . ?
C73 H73 0.9300 . ?
C73 C74 1.381(11) . ?
C74 C75 1.380(9) . ?
C74 C76 1.485(10) . ?
C75 H75 0.9300 . ?
C76 O15 1.251(9) . ?
C76 O16 1.271(10) . ?
C77 H77 0.9300 . ?
C77 N5 1.361(15) . ?
C77 O19 1.217(14) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.47(4) . ?
C78 N5 1.79(2) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C82 H82 0.9300 . ?
C82 O17 1.237(11) . ?
C82 O18 1.270(10) . ?
C80A H80A 0.9700 . ?
C80A H80B 0.9700 . ?
C80A C81A 1.522(17) . ?
C80A N5 1.499(16) . ?
C80B H80C 0.9700 . ?
C80B H80D 0.9700 . ?
C80B C81B 1.549(18) . ?
C80B N5 1.508(17) . ?
C81A H81A 0.9600 . ?
C81A H81B 0.9600 . ?
C81A H81C 0.9600 . ?
C81B H81D 0.9600 . ?
C81B H81E 0.9600 . ?
C81B H81F 0.9600 . ?
Eu1 C58 2.960(8) 1_655 ?
Eu1 Eu2 4.1668(5) . ?
Eu1 N4 2.659(7) . ?
Eu1 O1 2.326(5) 1_554 ?
Eu1 O4 2.331(6) . ?
Eu1 O6 2.423(6) . ?
Eu1 O10 2.288(5) . ?
Eu1 O13 2.365(5) 1_655 ?
Eu1 O14 2.832(6) 1_655 ?
Eu1 O1W 2.345(5) . ?
Eu1 H1WA 2.7679 . ?
Eu1 H1WB 2.7672 . ?
Eu2 Eu3 4.1999(6) . ?
Eu2 O3 2.322(5) . ?
Eu2 O5 2.284(6) . ?
Eu2 O9 2.426(5) . ?
Eu2 O14 2.438(6) 1_655 ?
Eu2 O15 2.331(5) 1_656 ?
Eu2 O18 2.375(6) . ?
Eu2 O19 2.465(7) . ?
Eu2 O3W 2.558(5) . ?
Eu3 C57 2.854(8) 1_556 ?
Eu3 O2 2.387(6) . ?
Eu3 O8 2.391(6) 1_556 ?
Eu3 O11 2.505(6) 1_556 ?
Eu3 O12 2.446(6) 1_556 ?
Eu3 O16 2.335(5) 1_656 ?
Eu3 O17 2.489(6) . ?
Eu3 O18 2.761(6) . ?
Eu3 O2W 2.449(5) . ?
Eu3 O3W 2.482(5) . ?
O1 Eu1 2.326(5) 1_556 ?
O8 Eu3 2.390(6) 1_554 ?
O11 Eu3 2.505(6) 1_554 ?
O12 Eu3 2.446(6) 1_554 ?
O13 Eu1 2.365(5) 1_455 ?
O14 Eu1 2.832(6) 1_455 ?
O14 Eu2 2.438(6) 1_455 ?
O15 Eu2 2.331(5) 1_454 ?
O16 Eu3 2.335(5) 1_454 ?
O1W H1WA 0.8665 . ?
O1W H1WB 0.8661 . ?
O2W H2WA 0.9077 . ?
O2W H2WB 0.9084 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 118.7(7) . . ?
O2 C1 C2 118.2(7) . . ?
O2 C1 O1 123.1(8) . . ?
C3 C2 C1 121.7(7) . . ?
C7 C2 C1 120.9(7) . . ?
C7 C2 C3 117.4(8) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(9) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(9) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.1(9) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C8 120.7(8) . . ?
C7 C6 C5 117.3(8) . . ?
C7 C6 C8 122.0(7) . . ?
C2 C7 H7 118.9 . . ?
C6 C7 C2 122.1(7) . . ?
C6 C7 H7 118.9 . . ?
C9 C8 C6 123.9(8) . . ?
C12 C8 C6 122.5(8) . . ?
C12 C8 C9 113.5(8) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.1(8) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C13 121.1(7) . . ?
C11 C10 C9 117.5(7) . . ?
C11 C10 C13 121.3(7) . . ?
C10 C11 H11 118.4 . . ?
N1 C11 C10 123.3(8) . . ?
N1 C11 H11 118.4 . . ?
C8 C12 H12 116.4 . . ?
N1 C12 C8 127.2(8) . . ?
N1 C12 H12 116.4 . . ?
C14 C13 C10 120.6(7) . . ?
C14 C13 C18 118.0(7) . . ?
C18 C13 C10 121.4(7) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 120.9(7) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C19 117.8(7) . . ?
C16 C15 C14 120.0(8) . . ?
C16 C15 C19 122.2(7) . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.6(8) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 118.4 . . ?
C18 C17 C16 123.2(8) . . ?
C18 C17 H17 118.4 . . ?
C13 C18 H18 120.5 . . ?
C17 C18 C13 119.0(8) . . ?
C17 C18 H18 120.5 . . ?
O3 C19 C15 117.8(7) . . ?
O3 C19 O4 123.3(7) . . ?
O4 C19 C15 118.8(7) . . ?
O5 C20 C21 115.0(7) . . ?
O5 C20 O6 126.2(8) . . ?
O6 C20 C21 118.8(7) . . ?
C22 C21 C20 119.6(7) . . ?
C26 C21 C20 118.4(6) . . ?
C26 C21 C22 121.5(8) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(8) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(8) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 118.6 . . ?
C23 C24 C25 122.8(9) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C26 115.7(8) . . ?
C27 C25 C24 123.8(8) . . ?
C27 C25 C26 120.4(7) . . ?
C21 C26 C25 118.9(7) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C28 C27 C25 120.3(8) . . ?
C28 C27 C31 115.7(8) . . ?
C31 C27 C25 123.4(8) . . ?
C27 C28 H28 116.8 . . ?
N2 C28 C27 126.5(10) . . ?
N2 C28 H28 116.8 . . ?
C30 C29 H29 117.9 . . ?
N2 C29 H29 117.9 . . ?
N2 C29 C30 124.2(9) . . ?
C29 C30 C32 120.7(9) . . ?
C31 C30 C29 118.1(9) . . ?
C31 C30 C32 121.1(9) . . ?
C27 C31 H31 120.1 . . ?
C30 C31 C27 119.8(8) . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C30 121.5(9) . . ?
C33 C32 C37 118.8(9) . . ?
C37 C32 C30 119.7(8) . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.0(9) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 H34 120.8 . . ?
C35 C34 C33 118.4(10) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.0(9) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C38 120.7(8) . . ?
C37 C36 C35 119.5(8) . . ?
C37 C36 C38 119.8(8) . . ?
C32 C37 H37 119.9 . . ?
C36 C37 C32 120.2(8) . . ?
C36 C37 H37 119.9 . . ?
O7 C38 C36 117.1(8) . . ?
O8 C38 C36 119.3(8) . . ?
O8 C38 O7 123.7(8) . . ?
C40 C39 Eu2 157.2(5) . . ?
O9 C39 C40 118.5(6) . . ?
O9 C39 Eu2 38.9(4) . . ?
O9 C39 O10 124.6(7) . . ?
O10 C39 C40 116.9(6) . . ?
O10 C39 Eu2 85.8(4) . . ?
C41 C40 C39 122.4(7) . . ?
C41 C40 C45 119.5(7) . . ?
C45 C40 C39 118.1(7) . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(8) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.7(9) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.4(9) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C46 121.0(7) . . ?
C45 C44 C43 118.9(7) . . ?
C45 C44 C46 119.9(7) . . ?
C40 C45 C44 120.8(7) . . ?
C40 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C47 C46 C44 122.5(8) . . ?
C50 C46 C44 120.7(7) . . ?
C50 C46 C47 116.7(7) . . ?
C46 C47 H47 118.0 . . ?
N3 C47 C46 124.0(8) . . ?
N3 C47 H47 118.0 . . ?
C49 C48 H48 118.3 . . ?
N3 C48 H48 118.3 . . ?
N3 C48 C49 123.4(8) . . ?
C48 C49 C50 117.3(8) . . ?
C48 C49 C51 122.7(7) . . ?
C50 C49 C51 120.0(7) . . ?
C46 C50 C49 119.9(8) . . ?
C46 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C52 C51 C49 119.5(8) . . ?
C56 C51 C49 121.5(7) . . ?
C56 C51 C52 118.9(8) . . ?
C51 C52 H52 120.7 . . ?
C51 C52 C53 118.6(9) . . ?
C53 C52 H52 120.7 . . ?
C52 C53 H53 118.9 . . ?
C54 C53 C52 122.3(10) . . ?
C54 C53 H53 118.9 . . ?
C53 C54 H54 120.8 . . ?
C53 C54 C55 118.4(9) . . ?
C55 C54 H54 120.8 . . ?
C54 C55 C56 121.4(8) . . ?
C54 C55 C57 119.0(8) . . ?
C56 C55 C57 119.6(7) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 C51 120.4(7) . . ?
C55 C56 H56 119.8 . . ?
C55 C57 Eu3 171.4(6) . 1_554 ?
O11 C57 C55 120.2(7) . . ?
O11 C57 Eu3 61.3(4) . 1_554 ?
O11 C57 O12 119.5(7) . . ?
O12 C57 C55 120.3(7) . . ?
O12 C57 Eu3 58.6(4) . 1_554 ?
C59 C58 Eu1 165.2(6) . 1_455 ?
O13 C58 C59 118.3(8) . . ?
O13 C58 Eu1 50.4(4) . 1_455 ?
O14 C58 C59 120.0(7) . . ?
O14 C58 Eu1 71.8(4) . 1_455 ?
O14 C58 O13 121.6(7) . . ?
C60 C59 C58 121.5(8) . . ?
C60 C59 C64 118.7(7) . . ?
C64 C59 C58 119.7(7) . . ?
C59 C60 H60 120.6 . . ?
C61 C60 C59 118.7(8) . . ?
C61 C60 H60 120.6 . . ?
C60 C61 H61 118.7 . . ?
C60 C61 C62 122.6(8) . . ?
C62 C61 H61 118.7 . . ?
C61 C62 H62 120.3 . . ?
C61 C62 C63 119.4(8) . . ?
C63 C62 H62 120.3 . . ?
C62 C63 C65 120.0(7) . . ?
C64 C63 C62 117.4(8) . . ?
C64 C63 C65 122.7(7) . . ?
C59 C64 H64 118.4 . . ?
C63 C64 C59 123.1(7) . . ?
C63 C64 H64 118.4 . . ?
C66 C65 C63 121.2(7) . . ?
C69 C65 C63 120.7(7) . . ?
C69 C65 C66 117.9(8) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.6(7) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 C70 124.1(7) . . ?
C68 C67 C66 116.6(7) . . ?
C68 C67 C70 119.3(7) . . ?
C67 C68 H68 118.0 . . ?
N4 C68 C67 124.0(7) . . ?
N4 C68 H68 118.0 . . ?
C65 C69 H69 118.3 . . ?
N4 C69 C65 123.4(7) . . ?
N4 C69 H69 118.3 . . ?
C71 C70 C67 120.4(6) . . ?
C75 C70 C67 121.1(7) . . ?
C75 C70 C71 118.5(6) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 C70 119.8(7) . . ?
C72 C71 H71 120.1 . . ?
C71 C72 H72 119.2 . . ?
C71 C72 C73 121.6(7) . . ?
C73 C72 H72 119.2 . . ?
C72 C73 H73 120.4 . . ?
C74 C73 C72 119.2(7) . . ?
C74 C73 H73 120.4 . . ?
C73 C74 C76 118.4(6) . . ?
C75 C74 C73 119.3(6) . . ?
C75 C74 C76 122.3(6) . . ?
C70 C75 H75 119.2 . . ?
C74 C75 C70 121.5(6) . . ?
C74 C75 H75 119.2 . . ?
O15 C76 C74 119.2(7) . . ?
O15 C76 O16 123.6(7) . . ?
O16 C76 C74 117.2(6) . . ?
N5 C77 H77 118.0 . . ?
O19 C77 H77 118.0 . . ?
O19 C77 N5 123.9(12) . . ?
H78A C78 H78B 109.1 . . ?
C79 C78 H78A 111.2 . . ?
C79 C78 H78B 111.2 . . ?
C79 C78 N5 102.7(19) . . ?
N5 C78 H78A 111.2 . . ?
N5 C78 H78B 111.2 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O17 C82 H82 120.2 . . ?
O17 C82 O18 119.7(8) . . ?
O18 C82 H82 120.2 . . ?
H80A C80A H80B 108.6 . . ?
C81A C80A H80A 110.3 . . ?
C81A C80A H80B 110.3 . . ?
N5 C80A H80A 110.3 . . ?
N5 C80A H80B 110.3 . . ?
N5 C80A C81A 107.0(13) . . ?
H80C C80B H80D 109.0 . . ?
C81B C80B H80C 111.0 . . ?
C81B C80B H80D 111.0 . . ?
N5 C80B H80C 111.0 . . ?
N5 C80B H80D 111.0 . . ?
N5 C80B C81B 103.9(14) . . ?
C80A C81A H81A 109.5 . . ?
C80A C81A H81B 109.5 . . ?
C80A C81A H81C 109.5 . . ?
H81A C81A H81B 109.5 . . ?
H81A C81A H81C 109.5 . . ?
H81B C81A H81C 109.5 . . ?
C80B C81B H81D 109.5 . . ?
C80B C81B H81E 109.5 . . ?
C80B C81B H81F 109.5 . . ?
H81D C81B H81E 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
C58 Eu1 Eu2 58.92(17) 1_655 . ?
C58 Eu1 H1WA 124.5 1_655 . ?
C58 Eu1 H1WB 126.9 1_655 . ?
Eu2 Eu1 H1WA 117.0 . . ?
Eu2 Eu1 H1WB 146.3 . . ?
N4 Eu1 C58 149.7(2) . 1_655 ?
N4 Eu1 Eu2 115.77(14) . . ?
N4 Eu1 O14 137.71(19) . 1_655 ?
N4 Eu1 H1WA 85.3 . . ?
N4 Eu1 H1WB 75.5 . . ?
O1 Eu1 C58 96.5(2) 1_554 1_655 ?
O1 Eu1 Eu2 150.17(14) 1_554 . ?
O1 Eu1 N4 76.0(2) 1_554 . ?
O1 Eu1 O4 92.06(19) 1_554 . ?
O1 Eu1 O6 120.6(2) 1_554 . ?
O1 Eu1 O13 73.8(2) 1_554 1_655 ?
O1 Eu1 O14 118.16(18) 1_554 1_655 ?
O1 Eu1 O1W 76.93(19) 1_554 . ?
O1 Eu1 H1WA 90.2 1_554 . ?
O1 Eu1 H1WB 61.0 1_554 . ?
O4 Eu1 C58 80.7(2) . 1_655 ?
O4 Eu1 Eu2 68.90(13) . . ?
O4 Eu1 N4 70.4(2) . . ?
O4 Eu1 O6 136.55(18) . . ?
O4 Eu1 O13 89.8(2) . 1_655 ?
O4 Eu1 O14 69.50(18) . 1_655 ?
O4 Eu1 O1W 142.28(19) . . ?
O4 Eu1 H1WA 154.2 . . ?
O4 Eu1 H1WB 140.9 . . ?
O6 Eu1 C58 68.7(2) . 1_655 ?
O6 Eu1 Eu2 69.05(13) . . ?
O6 Eu1 N4 140.4(2) . . ?
O6 Eu1 O14 69.89(19) . 1_655 ?
O6 Eu1 H1WA 60.9 . . ?
O6 Eu1 H1WB 82.4 . . ?
O10 Eu1 C58 112.5(2) . 1_655 ?
O10 Eu1 Eu2 54.94(13) . . ?
O10 Eu1 N4 76.20(19) . . ?
O10 Eu1 O1 150.54(18) . 1_554 ?
O10 Eu1 O4 87.8(2) . . ?
O10 Eu1 O6 77.0(2) . . ?
O10 Eu1 O13 135.68(19) . 1_655 ?
O10 Eu1 O14 89.30(17) . 1_655 ?
O10 Eu1 O1W 85.3(2) . . ?
O10 Eu1 H1WA 77.9 . . ?
O10 Eu1 H1WB 102.4 . . ?
O13 Eu1 C58 24.2(2) 1_655 1_655 ?
O13 Eu1 Eu2 83.11(14) 1_655 . ?
O13 Eu1 N4 143.0(2) 1_655 . ?
O13 Eu1 O6 74.8(2) 1_655 . ?
O13 Eu1 O14 49.01(19) 1_655 1_655 ?
O13 Eu1 H1WA 115.4 1_655 . ?
O13 Eu1 H1WB 107.0 1_655 . ?
O14 Eu1 C58 24.9(2) 1_655 1_655 ?
O14 Eu1 Eu2 34.55(12) 1_655 . ?
O14 Eu1 H1WA 130.7 1_655 . ?
O14 Eu1 H1WB 146.8 1_655 . ?
O1W Eu1 C58 135.8(2) . 1_655 ?
O1W Eu1 Eu2 132.06(13) . . ?
O1W Eu1 N4 71.9(2) . . ?
O1W Eu1 O6 77.37(19) . . ?
O1W Eu1 O13 120.2(2) . 1_655 ?
O1W Eu1 O14 147.19(19) . 1_655 ?
O1W Eu1 H1WA 17.1 . . ?
O1W Eu1 H1WB 17.1 . . ?
H1WA Eu1 H1WB 29.5 . . ?
C39 Eu2 Eu1 54.70(13) . . ?
C39 Eu2 Eu3 95.35(13) . . ?
Eu1 Eu2 Eu3 149.496(12) . . ?
O3 Eu2 C39 65.7(2) . . ?
O3 Eu2 Eu1 58.29(13) . . ?
O3 Eu2 Eu3 118.58(14) . . ?
O3 Eu2 O9 73.4(2) . . ?
O3 Eu2 O14 74.1(2) . 1_655 ?
O3 Eu2 O15 149.5(2) . 1_656 ?
O3 Eu2 O18 83.5(2) . . ?
O3 Eu2 O19 76.8(2) . . ?
O3 Eu2 O3W 130.77(19) . . ?
O5 Eu2 C39 69.2(2) . . ?
O5 Eu2 Eu1 61.11(14) . . ?
O5 Eu2 Eu3 105.98(15) . . ?
O5 Eu2 O3 117.72(19) . . ?
O5 Eu2 O9 77.5(2) . . ?
O5 Eu2 O14 70.3(2) . 1_655 ?
O5 Eu2 O15 87.3(2) . 1_656 ?
O5 Eu2 O18 141.2(2) . . ?
O5 Eu2 O19 137.1(2) . . ?
O5 Eu2 O3W 73.8(2) . . ?
O9 Eu2 C39 18.84(17) . . ?
O9 Eu2 Eu1 73.53(12) . . ?
O9 Eu2 Eu3 76.71(12) . . ?
O9 Eu2 O14 114.68(18) . 1_655 ?
O9 Eu2 O19 142.9(2) . . ?
O9 Eu2 O3W 62.45(17) . . ?
O14 Eu2 C39 95.84(19) 1_655 . ?
O14 Eu2 Eu1 41.20(13) 1_655 . ?
O14 Eu2 Eu3 165.91(13) 1_655 . ?
O14 Eu2 O19 76.8(2) 1_655 . ?
O14 Eu2 O3W 143.5(2) 1_655 . ?
O15 Eu2 C39 144.3(2) 1_656 . ?
O15 Eu2 Eu1 135.39(13) 1_656 . ?
O15 Eu2 Eu3 64.87(14) 1_656 . ?
O15 Eu2 O9 132.7(2) 1_656 . ?
O15 Eu2 O14 101.11(19) 1_656 1_655 ?
O15 Eu2 O18 86.91(19) 1_656 . ?
O15 Eu2 O19 72.8(2) 1_656 . ?
O15 Eu2 O3W 70.37(19) 1_656 . ?
O18 Eu2 C39 94.93(19) . . ?
O18 Eu2 Eu1 137.54(14) . . ?
O18 Eu2 Eu3 38.29(15) . . ?
O18 Eu2 O9 78.62(19) . . ?
O18 Eu2 O14 148.3(2) . 1_655 ?
O18 Eu2 O19 76.5(2) . . ?
O18 Eu2 O3W 68.1(2) . . ?
O19 Eu2 C39 142.3(2) . . ?
O19 Eu2 Eu1 108.40(18) . . ?
O19 Eu2 Eu3 99.30(18) . . ?
O19 Eu2 O3W 129.4(2) . . ?
O3W Eu2 C39 77.29(18) . . ?
O3W Eu2 Eu1 122.18(12) . . ?
O3W Eu2 Eu3 32.98(12) . . ?
C57 Eu3 Eu2 116.19(15) 1_556 . ?
O2 Eu3 C57 108.7(2) . 1_556 ?
O2 Eu3 Eu2 101.26(13) . . ?
O2 Eu3 O8 141.46(19) . 1_556 ?
O2 Eu3 O11 130.5(2) . 1_556 ?
O2 Eu3 O12 87.37(19) . 1_556 ?
O2 Eu3 O17 71.8(2) . . ?
O2 Eu3 O18 72.77(18) . . ?
O2 Eu3 O2W 71.5(2) . . ?
O2 Eu3 O3W 135.28(19) . . ?
O8 Eu3 C57 85.7(2) 1_556 1_556 ?
O8 Eu3 Eu2 103.81(14) 1_556 . ?
O8 Eu3 O11 76.1(2) 1_556 1_556 ?
O8 Eu3 O12 93.0(2) 1_556 1_556 ?
O8 Eu3 O17 144.4(2) 1_556 . ?
O8 Eu3 O18 136.01(19) 1_556 . ?
O8 Eu3 O2W 71.1(2) 1_556 . ?
O8 Eu3 O3W 75.17(19) 1_556 . ?
O11 Eu3 C57 26.3(2) 1_556 1_556 ?
O11 Eu3 Eu2 94.34(14) 1_556 . ?
O11 Eu3 O18 101.46(19) 1_556 . ?
O12 Eu3 C57 26.4(2) 1_556 1_556 ?
O12 Eu3 Eu2 138.04(12) 1_556 . ?
O12 Eu3 O11 52.51(19) 1_556 1_556 ?
O12 Eu3 O17 72.4(2) 1_556 . ?
O12 Eu3 O18 120.73(18) 1_556 . ?
O12 Eu3 O2W 77.31(18) 1_556 . ?
O12 Eu3 O3W 122.14(18) 1_556 . ?
O16 Eu3 C57 166.5(2) 1_656 1_556 ?
O16 Eu3 Eu2 63.31(13) 1_656 . ?
O16 Eu3 O2 84.2(2) 1_656 . ?
O16 Eu3 O8 81.5(2) 1_656 1_556 ?
O16 Eu3 O11 143.4(2) 1_656 1_556 ?
O16 Eu3 O12 158.45(17) 1_656 1_556 ?
O16 Eu3 O17 122.9(2) 1_656 . ?
O16 Eu3 O18 75.41(19) 1_656 . ?
O16 Eu3 O2W 81.22(19) 1_656 . ?
O16 Eu3 O3W 76.79(18) 1_656 . ?
O17 Eu3 C57 66.7(2) . 1_556 ?
O17 Eu3 Eu2 71.67(14) . . ?
O17 Eu3 O11 69.2(2) . 1_556 ?
O17 Eu3 O18 48.44(19) . . ?
O18 Eu3 C57 111.7(2) . 1_556 ?
O18 Eu3 Eu2 32.21(12) . . ?
O2W Eu3 C57 98.7(2) . 1_556 ?
O2W Eu3 Eu2 144.46(14) . . ?
O2W Eu3 O11 117.2(2) . 1_556 ?
O2W Eu3 O17 132.8(2) . . ?
O2W Eu3 O18 138.8(2) . . ?
O2W Eu3 O3W 141.88(19) . . ?
O3W Eu3 C57 95.8(2) . 1_556 ?
O3W Eu3 Eu2 34.14(13) . . ?
O3W Eu3 O11 69.76(19) . 1_556 ?
O3W Eu3 O17 85.28(19) . . ?
O3W Eu3 O18 63.44(18) . . ?
C12 N1 C11 117.1(8) . . ?
C29 N2 C28 115.5(9) . . ?
C48 N3 C47 118.7(7) . . ?
C68 N4 Eu1 123.5(5) . . ?
C69 N4 C68 117.4(7) . . ?
C69 N4 Eu1 118.1(5) . . ?
C77 N5 C78 119.3(13) . . ?
C77 N5 C80A 117.7(11) . . ?
C77 N5 C80B 120.5(11) . . ?
C80B N5 C78 98.2(11) . . ?
C1 O1 Eu1 169.6(5) . 1_556 ?
C1 O2 Eu3 142.7(5) . . ?
C19 O3 Eu2 142.4(5) . . ?
C19 O4 Eu1 130.8(5) . . ?
C20 O5 Eu2 149.8(6) . . ?
C20 O6 Eu1 130.4(5) . . ?
C38 O8 Eu3 136.5(5) . 1_554 ?
C39 O9 Eu2 122.3(5) . . ?
C39 O10 Eu1 162.8(5) . . ?
C57 O11 Eu3 92.5(5) . 1_554 ?
C57 O12 Eu3 95.0(5) . 1_554 ?
C58 O13 Eu1 105.4(5) . 1_455 ?
C58 O14 Eu1 83.3(5) . 1_455 ?
C58 O14 Eu2 163.0(6) . 1_455 ?
Eu2 O14 Eu1 104.2(2) 1_455 1_455 ?
C76 O15 Eu2 139.0(5) . 1_454 ?
C76 O16 Eu3 142.1(5) . 1_454 ?
C82 O17 Eu3 102.9(5) . . ?
C82 O18 Eu2 127.4(5) . . ?
C82 O18 Eu3 88.9(5) . . ?
Eu2 O18 Eu3 109.5(2) . . ?
C77 O19 Eu2 124.9(8) . . ?
Eu1 O1W H1WA 110.3 . . ?
Eu1 O1W H1WB 110.3 . . ?
H1WA O1W H1WB 108.7 . . ?
Eu3 O2W H2WA 112.3 . . ?
Eu3 O2W H2WB 112.2 . . ?
H2WA O2W H2WB 106.6 . . ?
Eu3 O3W Eu2 112.9(2) . . ?

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
C1 C2 C3 C4 175.9(10) . . . . ?
C1 C2 C7 C6 -177.0(8) . . . . ?
C2 C1 O1 Eu1 -49(3) . . . 1_556 ?
C2 C1 O2 Eu3 -158.8(6) . . . . ?
C2 C3 C4 C5 4.7(19) . . . . ?
C3 C2 C7 C6 4.7(13) . . . . ?
C3 C4 C5 C6 -2.2(19) . . . . ?
C4 C5 C6 C7 1.0(16) . . . . ?
C4 C5 C6 C8 179.6(11) . . . . ?
C5 C6 C7 C2 -2.3(13) . . . . ?
C5 C6 C8 C9 -147.3(10) . . . . ?
C5 C6 C8 C12 29.5(14) . . . . ?
C6 C8 C9 C10 179.0(8) . . . . ?
C6 C8 C12 N1 -179.2(10) . . . . ?
C7 C2 C3 C4 -5.8(16) . . . . ?
C7 C6 C8 C9 31.3(13) . . . . ?
C7 C6 C8 C12 -152.0(9) . . . . ?
C8 C6 C7 C2 179.1(8) . . . . ?
C8 C9 C10 C11 -3.0(13) . . . . ?
C8 C9 C10 C13 179.7(8) . . . . ?
C8 C12 N1 C11 3.1(17) . . . . ?
C9 C8 C12 N1 -2.1(16) . . . . ?
C9 C10 C11 N1 4.0(15) . . . . ?
C9 C10 C13 C14 -31.1(13) . . . . ?
C9 C10 C13 C18 147.5(9) . . . . ?
C10 C11 N1 C12 -4.0(16) . . . . ?
C10 C13 C14 C15 -178.0(8) . . . . ?
C10 C13 C18 C17 -178.7(9) . . . . ?
C11 C10 C13 C14 151.7(9) . . . . ?
C11 C10 C13 C18 -29.8(14) . . . . ?
C12 C8 C9 C10 2.0(13) . . . . ?
C13 C10 C11 N1 -178.7(9) . . . . ?
C13 C14 C15 C16 -4.5(13) . . . . ?
C13 C14 C15 C19 173.7(8) . . . . ?
C14 C13 C18 C17 -0.1(14) . . . . ?
C14 C15 C16 C17 2.1(14) . . . . ?
C14 C15 C19 O3 19.5(11) . . . . ?
C14 C15 C19 O4 -161.7(8) . . . . ?
C15 C16 C17 C18 1.3(16) . . . . ?
C15 C19 O3 Eu2 -125.6(8) . . . . ?
C15 C19 O4 Eu1 178.7(5) . . . . ?
C16 C15 C19 O3 -162.4(8) . . . . ?
C16 C15 C19 O4 16.5(12) . . . . ?
C16 C17 C18 C13 -2.3(16) . . . . ?
C18 C13 C14 C15 3.4(13) . . . . ?
C19 C15 C16 C17 -176.0(9) . . . . ?
C20 C21 C22 C23 173.4(8) . . . . ?
C20 C21 C26 C25 -168.6(7) . . . . ?
C21 C20 O5 Eu2 154.6(8) . . . . ?
C21 C20 O6 Eu1 179.0(5) . . . . ?
C21 C22 C23 C24 -3.4(15) . . . . ?
C22 C21 C26 C25 3.7(12) . . . . ?
C22 C23 C24 C25 0.5(16) . . . . ?
C23 C24 C25 C26 4.3(14) . . . . ?
C23 C24 C25 C27 -179.9(10) . . . . ?
C24 C25 C26 C21 -6.2(12) . . . . ?
C24 C25 C27 C28 49.6(14) . . . . ?
C24 C25 C27 C31 -139.7(10) . . . . ?
C25 C27 C28 N2 175.4(10) . . . . ?
C25 C27 C31 C30 -175.2(9) . . . . ?
C26 C21 C22 C23 1.2(13) . . . . ?
C26 C25 C27 C28 -134.8(9) . . . . ?
C26 C25 C27 C31 35.9(13) . . . . ?
C27 C25 C26 C21 177.9(8) . . . . ?
C27 C28 N2 C29 -1.6(17) . . . . ?
C28 C27 C31 C30 -4.1(13) . . . . ?
C29 C30 C31 C27 2.2(14) . . . . ?
C29 C30 C32 C33 -33.5(16) . . . . ?
C29 C30 C32 C37 148.7(10) . . . . ?
C30 C29 N2 C28 -0.7(17) . . . . ?
C30 C32 C33 C34 -179.5(10) . . . . ?
C30 C32 C37 C36 178.7(9) . . . . ?
C31 C27 C28 N2 4.0(16) . . . . ?
C31 C30 C32 C33 148.5(10) . . . . ?
C31 C30 C32 C37 -29.2(14) . . . . ?
C32 C30 C31 C27 -179.7(9) . . . . ?
C32 C33 C34 C35 2.8(18) . . . . ?
C33 C32 C37 C36 0.9(14) . . . . ?
C33 C34 C35 C36 -3.0(17) . . . . ?
C34 C35 C36 C37 2.3(15) . . . . ?
C34 C35 C36 C38 -176.1(10) . . . . ?
C35 C36 C37 C32 -1.2(13) . . . . ?
C35 C36 C38 O7 -1.9(13) . . . . ?
C35 C36 C38 O8 177.4(8) . . . . ?
C36 C38 O8 Eu3 -169.7(5) . . . 1_554 ?
C37 C32 C33 C34 -1.7(16) . . . . ?
C37 C36 C38 O7 179.7(8) . . . . ?
C37 C36 C38 O8 -0.9(12) . . . . ?
C38 C36 C37 C32 177.2(8) . . . . ?
C39 C40 C41 C42 177.2(10) . . . . ?
C39 C40 C45 C44 -176.4(8) . . . . ?
C40 C39 O9 Eu2 -176.3(5) . . . . ?
C40 C39 O10 Eu1 151.5(14) . . . . ?
C40 C41 C42 C43 -0.5(18) . . . . ?
C41 C40 C45 C44 2.9(13) . . . . ?
C41 C42 C43 C44 2.2(18) . . . . ?
C42 C43 C44 C45 -1.3(16) . . . . ?
C42 C43 C44 C46 -176.5(10) . . . . ?
C43 C44 C45 C40 -1.2(14) . . . . ?
C43 C44 C46 C47 33.6(14) . . . . ?
C43 C44 C46 C50 -150.9(10) . . . . ?
C44 C46 C47 N3 177.4(9) . . . . ?
C44 C46 C50 C49 -175.3(8) . . . . ?
C45 C40 C41 C42 -2.0(15) . . . . ?
C45 C44 C46 C47 -141.5(9) . . . . ?
C45 C44 C46 C50 34.0(13) . . . . ?
C46 C44 C45 C40 174.0(8) . . . . ?
C46 C47 N3 C48 -2.5(15) . . . . ?
C47 C46 C50 C49 0.5(13) . . . . ?
C48 C49 C50 C46 -1.8(13) . . . . ?
C48 C49 C51 C52 -35.5(14) . . . . ?
C48 C49 C51 C56 141.6(9) . . . . ?
C49 C48 N3 C47 1.0(15) . . . . ?
C49 C51 C52 C53 176.9(10) . . . . ?
C49 C51 C56 C55 -178.7(8) . . . . ?
C50 C46 C47 N3 1.7(14) . . . . ?
C50 C49 C51 C52 146.0(10) . . . . ?
C50 C49 C51 C56 -36.8(12) . . . . ?
C51 C49 C50 C46 176.7(8) . . . . ?
C51 C52 C53 C54 3.0(19) . . . . ?
C52 C51 C56 C55 -1.6(13) . . . . ?
C52 C53 C54 C55 -3.6(18) . . . . ?
C53 C54 C55 C56 1.6(14) . . . . ?
C53 C54 C55 C57 -175.2(9) . . . . ?
C54 C55 C56 C51 1.0(13) . . . . ?
C54 C55 C57 O11 -0.3(12) . . . . ?
C54 C55 C57 O12 176.9(8) . . . . ?
C55 C57 O11 Eu3 170.2(7) . . . 1_554 ?
C55 C57 O12 Eu3 -170.0(6) . . . 1_554 ?
C56 C51 C52 C53 -0.4(16) . . . . ?
C56 C55 C57 O11 -177.1(8) . . . . ?
C56 C55 C57 O12 0.0(12) . . . . ?
C57 C55 C56 C51 177.8(8) . . . . ?
C58 C59 C60 C61 -176.4(10) . . . . ?
C58 C59 C64 C63 178.1(9) . . . . ?
C59 C58 O13 Eu1 168.4(7) . . . 1_455 ?
C59 C58 O14 Eu1 -170.2(8) . . . 1_455 ?
C59 C58 O14 Eu2 -53(2) . . . 1_455 ?
C59 C60 C61 C62 0.4(18) . . . . ?
C60 C59 C64 C63 1.6(14) . . . . ?
C60 C61 C62 C63 -2.5(18) . . . . ?
C61 C62 C63 C64 3.9(16) . . . . ?
C61 C62 C63 C65 -176.3(10) . . . . ?
C62 C63 C64 C59 -3.6(15) . . . . ?
C62 C63 C65 C66 -169.1(9) . . . . ?
C62 C63 C65 C69 15.3(14) . . . . ?
C63 C65 C66 C67 -174.6(8) . . . . ?
C63 C65 C69 N4 174.0(8) . . . . ?
C64 C59 C60 C61 0.1(15) . . . . ?
C64 C63 C65 C66 10.6(14) . . . . ?
C64 C63 C65 C69 -164.9(9) . . . . ?
C65 C63 C64 C59 176.7(8) . . . . ?
C65 C66 C67 C68 0.3(13) . . . . ?
C65 C66 C67 C70 179.0(8) . . . . ?
C65 C69 N4 C68 0.8(13) . . . . ?
C65 C69 N4 Eu1 -168.2(7) . . . . ?
C66 C65 C69 N4 -1.7(13) . . . . ?
C66 C67 C68 N4 -1.4(13) . . . . ?
C66 C67 C70 C71 166.4(8) . . . . ?
C66 C67 C70 C75 -13.0(13) . . . . ?
C67 C68 N4 C69 0.9(13) . . . . ?
C67 C68 N4 Eu1 169.2(6) . . . . ?
C67 C70 C71 C72 180.0(9) . . . . ?
C67 C70 C75 C74 -178.3(8) . . . . ?
C68 C67 C70 C71 -14.9(12) . . . . ?
C68 C67 C70 C75 165.7(8) . . . . ?
C69 C65 C66 C67 1.1(13) . . . . ?
C70 C67 C68 N4 179.9(8) . . . . ?
C70 C71 C72 C73 -2.7(16) . . . . ?
C71 C70 C75 C74 2.3(13) . . . . ?
C71 C72 C73 C74 4.4(17) . . . . ?
C72 C73 C74 C75 -2.7(15) . . . . ?
C72 C73 C74 C76 175.5(9) . . . . ?
C73 C74 C75 C70 -0.5(14) . . . . ?
C73 C74 C76 O15 -8.7(13) . . . . ?
C73 C74 C76 O16 171.3(9) . . . . ?
C74 C76 O15 Eu2 -157.0(6) . . . 1_454 ?
C74 C76 O16 Eu3 -164.3(6) . . . 1_454 ?
C75 C70 C71 C72 -0.6(14) . . . . ?
C75 C74 C76 O15 169.5(8) . . . . ?
C75 C74 C76 O16 -10.6(13) . . . . ?
C76 C74 C75 C70 -178.7(8) . . . . ?
C79 C78 N5 C77 -130(2) . . . . ?
C79 C78 N5 C80A 80(2) . . . . ?
C79 C78 N5 C80B 98(2) . . . . ?
C81A C80A N5 C77 98.5(14) . . . . ?
C81A C80A N5 C78 -111.3(16) . . . . ?
C81A C80A N5 C80B -158(3) . . . . ?
C81B C80B N5 C77 141.1(16) . . . . ?
C81B C80B N5 C78 -87.7(18) . . . . ?
C81B C80B N5 C80A 51(2) . . . . ?
Eu1 C58 C59 C60 -151(2) 1_455 . . . ?
Eu1 C58 C59 C64 32(3) 1_455 . . . ?
Eu1 C58 O14 Eu2 117.4(19) 1_455 . . 1_455 ?
Eu2 C39 C40 C41 -5(2) . . . . ?
Eu2 C39 C40 C45 173.8(11) . . . . ?
Eu2 C39 O10 Eu1 -26.1(18) . . . . ?
N2 C29 C30 C31 0.3(17) . . . . ?
N2 C29 C30 C32 -177.7(11) . . . . ?
N3 C48 C49 C50 1.1(14) . . . . ?
N3 C48 C49 C51 -177.4(9) . . . . ?
N5 C77 O19 Eu2 164.1(8) . . . . ?
O1 C1 C2 C3 2.2(12) . . . . ?
O1 C1 C2 C7 -176.0(8) . . . . ?
O1 C1 O2 Eu3 23.5(13) . . . . ?
O2 C1 C2 C3 -175.6(8) . . . . ?
O2 C1 C2 C7 6.2(12) . . . . ?
O2 C1 O1 Eu1 129(3) . . . 1_556 ?
O3 C19 O4 Eu1 -2.5(11) . . . . ?
O4 C19 O3 Eu2 55.6(12) . . . . ?
O5 C20 C21 C22 -12.9(11) . . . . ?
O5 C20 C21 C26 159.5(7) . . . . ?
O5 C20 O6 Eu1 1.6(13) . . . . ?
O6 C20 C21 C22 169.4(8) . . . . ?
O6 C20 C21 C26 -18.2(11) . . . . ?
O6 C20 O5 Eu2 -27.9(17) . . . . ?
O7 C38 O8 Eu3 9.6(14) . . . 1_554 ?
O9 C39 C40 C41 0.6(13) . . . . ?
O9 C39 C40 C45 179.8(8) . . . . ?
O9 C39 O10 Eu1 -28(2) . . . . ?
O10 C39 C40 C41 -179.2(9) . . . . ?
O10 C39 C40 C45 0.0(12) . . . . ?
O10 C39 O9 Eu2 3.5(12) . . . . ?
O11 C57 O12 Eu3 7.2(8) . . . 1_554 ?
O12 C57 O11 Eu3 -7.0(8) . . . 1_554 ?
O13 C58 C59 C60 171.3(9) . . . . ?
O13 C58 C59 C64 -5.1(13) . . . . ?
O13 C58 O14 Eu1 7.7(8) . . . 1_455 ?
O13 C58 O14 Eu2 125.1(17) . . . 1_455 ?
O14 C58 C59 C60 -10.8(14) . . . . ?
O14 C58 C59 C64 172.7(8) . . . . ?
O14 C58 O13 Eu1 -9.5(10) . . . 1_455 ?
O15 C76 O16 Eu3 15.6(15) . . . 1_454 ?
O16 C76 O15 Eu2 23.0(14) . . . 1_454 ?
O17 C82 O18 Eu2 111.5(8) . . . . ?
O17 C82 O18 Eu3 -2.4(8) . . . . ?
O18 C82 O17 Eu3 2.8(10) . . . . ?
O19 C77 N5 C78 -160.5(14) . . . . ?
O19 C77 N5 C80A -11.4(18) . . . . ?
O19 C77 N5 C80B -39.2(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.473(12)
2 0.527(12)

####################################################################### 
# 
# 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_yanglz_0301
_database_code_depnum_ccdc_archive 'CCDC 1470889'
_audit_update_record             
;
2016-03-28 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;
_audit_creation_date             2016-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C82 H59 N5 O22 Tb3, C5 H11 N O'
_chemical_formula_sum            'C87 H70 N6 O23 Tb3'
_chemical_formula_weight         2044.25
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.0080(3)
_cell_length_b                   24.6141(6)
_cell_length_c                   13.3586(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.442(2)
_cell_angle_gamma                90
_cell_volume                     3894.86(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      28.7140
_cell_measurement_theta_min      3.5210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2026
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19578
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.718
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.753
_diffrn_reflns_theta_min         3.262
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    7.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291   57.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega    2.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291  -38.0000  -90.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega   26.00   60.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291  -99.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  4 omega  -52.00   37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291  -38.0000 -180.0000 89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0436757000
_diffrn_orient_matrix_UB_12      -0.0020593000
_diffrn_orient_matrix_UB_13      -0.0426096000
_diffrn_orient_matrix_UB_21      -0.0409861000
_diffrn_orient_matrix_UB_22      0.0012878000
_diffrn_orient_matrix_UB_23      0.0325777000
_diffrn_orient_matrix_UB_31      -0.0013331000
_diffrn_orient_matrix_UB_32      0.0286976000
_diffrn_orient_matrix_UB_33      -0.0046542000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.584
_reflns_Friedel_fraction_full    0.672
_reflns_Friedel_fraction_max     0.541
_reflns_number_gt                13605
_reflns_number_total             14507
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 (Sheldrick, 2008)'
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 
;
 Flack x determined using 4761 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.468(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         14507
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.015
_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)+(0.0336P)²+5.9441P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0908
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C78) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(O23)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3.a Rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B), C86(H86A,H86B), C84(H84A,H84B), C78(H78A,H78B)
3.c Aromatic/amide H refined with riding coordinates:
 C69(H69), C45(H45), C47(H47), C50(H50), C66(H66), C26(H26), C68(H68),
 C14(H14), C31(H31), C7(H7), C29(H29), C16(H16), C64(H64), C22(H22), C62(H62),
 C41(H41), C11(H11), C23(H23), C18(H18), C60(H60), C61(H61), C12(H12), C48(H48),
  C9(H9), C43(H43), C3(H3), C24(H24), C28(H28), C17(H17), C5(H5), C42(H42),
 C4(H4), C77(H77), C83(H83), C75(H75), C73(H73), C71(H71), C72(H72), C37(H37),
 C33(H33), C35(H35), C34(H34), C56(H56), C53(H53), C54(H54), C52(H52)
3.d Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C87(H87A,H87B,H87C), C85(H85A,H85B,H85C), C81(H81A,H81B,
 H81C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Tb2 Tb 0.86004(3) 0.10771(2) 0.90161(3) 0.01186(10) Uani 1 1 d . . . . .
Tb1 Tb 0.95673(3) 0.10020(2) 1.21460(3) 0.00995(9) Uani 1 1 d . . . . .
Tb3 Tb 0.90220(3) 0.05598(2) 0.61185(3) 0.01221(10) Uani 1 1 d . . . . .
O9 O 1.0420(5) 0.0632(3) 0.9321(5) 0.0188(15) Uani 1 1 d . . . . .
O2 O 0.9134(6) 0.1410(3) 0.5303(5) 0.0219(16) Uani 1 1 d . . . . .
C69 C 1.2364(7) 0.1368(4) 1.2159(7) 0.0144(19) Uani 1 1 d . . . . .
H69 H 1.2028 0.1426 1.1489 0.022 Uiso 1 1 calc R . . . .
O5 O 0.8223(6) 0.0313(3) 0.9839(6) 0.0229(16) Uani 1 1 d . . . . .
O10 O 1.0531(5) 0.0621(3) 1.1001(5) 0.0168(14) Uani 1 1 d . . . . .
O3W O 0.8893(6) 0.0293(3) 0.7862(5) 0.0159(14) Uani 1 1 d . . . . .
O17 O 1.0748(5) 0.1032(4) 0.6919(6) 0.0304(17) Uani 1 1 d . . . . .
C59 C 1.6026(8) 0.1431(4) 1.0976(8) 0.021(2) Uani 1 1 d . . . . .
C20 C 0.8035(8) 0.0090(4) 1.0637(7) 0.0132(19) Uani 1 1 d . . . . .
O3 O 0.9882(6) 0.1678(3) 0.9875(5) 0.0181(15) Uani 1 1 d . . . . .
C45 C 1.2645(7) 0.0147(4) 1.1281(7) 0.017(2) Uani 1 1 d . . . . .
H45 H 1.2294 0.0212 1.1841 0.025 Uiso 1 1 calc R . . . .
C21 C 0.7343(8) -0.0420(4) 1.0479(7) 0.016(2) Uani 1 1 d . . . . .
C47 C 1.5524(8) -0.0011(4) 1.2725(8) 0.023(2) Uani 1 1 d . . . . .
H47 H 1.5913 0.0078 1.2201 0.035 Uiso 1 1 calc R . . . .
C46 C 1.4363(8) -0.0122(4) 1.2494(8) 0.019(2) Uani 1 1 d . . . . .
C19 C 1.0029(8) 0.1989(4) 1.0619(8) 0.016(2) Uani 1 1 d . . . . .
C50 C 1.3813(8) -0.0251(4) 1.3295(8) 0.018(2) Uani 1 1 d . . . . .
H50 H 1.3046 -0.0332 1.3166 0.027 Uiso 1 1 calc R . . . .
C65 C 1.3529(7) 0.1408(4) 1.2390(7) 0.0126(19) Uani 1 1 d . . . . .
C82 C 1.0403(8) 0.1355(4) 0.7510(8) 0.021(2) Uani 1 1 d . . . . .
C66 C 1.3989(8) 0.1344(4) 1.3417(8) 0.019(2) Uani 1 1 d . . . . .
H66 H 1.4767 0.1372 1.3617 0.029 Uiso 1 1 calc R . . . .
O4 O 0.9973(6) 0.1845(3) 1.1525(5) 0.0172(14) Uani 1 1 d . . . . .
O6 O 0.8395(6) 0.0248(3) 1.1529(5) 0.0187(15) Uani 1 1 d . . . . .
N4 N 1.1691(6) 0.1253(3) 1.2833(6) 0.0171(17) Uani 1 1 d . . . . .
C67 C 1.3316(7) 0.1240(4) 1.4140(7) 0.0114(18) Uani 1 1 d . . . . .
C39 C 1.0911(7) 0.0518(4) 1.0205(7) 0.0167(19) Uani 1 1 d . . . . .
O18 O 0.9367(6) 0.1367(3) 0.7605(5) 0.0234(16) Uani 1 1 d . . . . .
C26 C 0.7390(8) -0.0794(4) 1.1276(8) 0.019(2) Uani 1 1 d . . . . .
H26 H 0.7763 -0.0704 1.1921 0.028 Uiso 1 1 calc R . . . .
O19 O 0.7691(6) 0.1965(3) 0.8582(6) 0.0275(18) Uani 1 1 d . . . . .
N1 N 0.9160(8) 0.4263(3) 0.7103(7) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.9601(9) 0.2222(4) 0.4548(8) 0.019(2) Uani 1 1 d . . . . .
C15 C 1.0310(8) 0.2572(4) 1.0452(7) 0.0147(19) Uani 1 1 d . . . . .
C68 C 1.2175(7) 0.1191(4) 1.3798(7) 0.015(2) Uani 1 1 d . . . . .
H68 H 1.1711 0.1109 1.4271 0.023 Uiso 1 1 calc R . . . .
N3 N 1.6093(7) -0.0030(4) 1.3678(7) 0.0223(19) Uani 1 1 d . . . . .
C8 C 0.9609(9) 0.3409(4) 0.6387(8) 0.022(2) Uani 1 1 d . . . . .
C14 C 1.0028(8) 0.2775(4) 0.9465(7) 0.017(2) Uani 1 1 d . . . . .
H14 H 0.9733 0.2540 0.8942 0.025 Uiso 1 1 calc R . . . .
C31 C 0.6971(8) -0.1583(4) 1.2913(8) 0.020(2) Uani 1 1 d . . . . .
H31 H 0.6785 -0.1232 1.3078 0.031 Uiso 1 1 calc R . . . .
C27 C 0.7032(8) -0.1718(4) 1.1911(9) 0.021(2) Uani 1 1 d . . . . .
C40 C 1.2057(8) 0.0258(4) 1.0322(8) 0.018(2) Uani 1 1 d . . . . .
C63 C 1.4221(8) 0.1478(4) 1.1563(8) 0.020(2) Uani 1 1 d . . . . .
C7 C 0.9520(9) 0.2520(4) 0.5425(8) 0.020(2) Uani 1 1 d . . . . .
H7 H 0.9359 0.2341 0.5998 0.030 Uiso 1 1 calc R . . . .
C29 C 0.7460(10) -0.2497(4) 1.3362(10) 0.028(3) Uani 1 1 d . . . . .
H29 H 0.7609 -0.2762 1.3861 0.043 Uiso 1 1 calc R . . . .
C16 C 1.0790(10) 0.2908(4) 1.1233(8) 0.027(2) Uani 1 1 d . . . . .
H16 H 1.1010 0.2770 1.1884 0.040 Uiso 1 1 calc R . . . .
C64 C 1.5389(8) 0.1390(4) 1.1740(8) 0.019(2) Uani 1 1 d . . . . .
H64 H 1.5744 0.1301 1.2392 0.028 Uiso 1 1 calc R . . . .
C10 C 0.9850(8) 0.3520(4) 0.8207(8) 0.018(2) Uani 1 1 d . . . . .
N2 N 0.7519(9) -0.2639(4) 1.2405(8) 0.036(2) Uani 1 1 d . . . . .
C22 C 0.6730(9) -0.0547(5) 0.9526(8) 0.024(2) Uani 1 1 d . . . . .
H22 H 0.6675 -0.0294 0.9001 0.035 Uiso 1 1 calc R . . . .
C49 C 1.4377(8) -0.0263(4) 1.4285(8) 0.017(2) Uani 1 1 d . . . . .
C13 C 1.0176(9) 0.3310(4) 0.9252(8) 0.021(2) Uani 1 1 d . . . . .
C1 C 0.9405(8) 0.1623(4) 0.4525(8) 0.017(2) Uani 1 1 d . . . . .
C62 C 1.3718(8) 0.1618(5) 1.0570(8) 0.029(3) Uani 1 1 d . . . . .
H62 H 1.2948 0.1692 1.0432 0.044 Uiso 1 1 calc R . . . .
C41 C 1.2569(9) 0.0146(5) 0.9477(8) 0.029(3) Uani 1 1 d . . . . .
H41 H 1.2190 0.0215 0.8825 0.043 Uiso 1 1 calc R . . . .
C11 C 0.9460(9) 0.4053(4) 0.8036(8) 0.023(2) Uani 1 1 d . . . . .
H11 H 0.9406 0.4272 0.8594 0.034 Uiso 1 1 calc R . . . .
C6 C 0.9677(9) 0.3086(4) 0.5455(8) 0.021(2) Uani 1 1 d . . . . .
C25 C 0.6869(9) -0.1307(4) 1.1098(8) 0.024(2) Uani 1 1 d . . . . .
C23 C 0.6208(9) -0.1045(5) 0.9361(8) 0.028(3) Uani 1 1 d . U . . .
H23 H 0.5791 -0.1124 0.8729 0.042 Uiso 1 1 calc R . . . .
C18 C 1.0627(9) 0.3651(4) 1.0056(8) 0.024(2) Uani 1 1 d . . . . .
H18 H 1.0717 0.4019 0.9929 0.037 Uiso 1 1 calc R . . . .
C60 C 1.5515(8) 0.1553(5) 0.9992(8) 0.025(2) Uani 1 1 d . . . . .
H60 H 1.5941 0.1570 0.9471 0.038 Uiso 1 1 calc R . . . .
C44 C 1.3744(9) -0.0057(4) 1.1441(8) 0.021(2) Uani 1 1 d . . . . .
C61 C 1.4352(8) 0.1650(5) 0.9794(9) 0.028(3) Uani 1 1 d . . . . .
H61 H 1.4003 0.1735 0.9139 0.042 Uiso 1 1 calc R . . . .
C12 C 0.9240(10) 0.3943(4) 0.6301(9) 0.028(3) Uani 1 1 d . . . . .
H12 H 0.9036 0.4089 0.5655 0.042 Uiso 1 1 calc R . . . .
C30 C 0.7189(9) -0.1976(4) 1.3663(8) 0.026(2) Uani 1 1 d . . . . .
C48 C 1.5540(8) -0.0153(4) 1.4424(8) 0.024(2) Uani 1 1 d . . . . .
H48 H 1.5944 -0.0168 1.5080 0.036 Uiso 1 1 calc R . . . .
C9 C 0.9920(8) 0.3203(4) 0.7367(8) 0.019(2) Uani 1 1 d . . . . .
H9 H 1.0178 0.2848 0.7456 0.029 Uiso 1 1 calc R . . . .
C43 C 1.4236(9) -0.0171(5) 1.0587(8) 0.029(3) Uani 1 1 d . . . . .
H43 H 1.4960 -0.0317 1.0667 0.043 Uiso 1 1 calc R . . . .
C3 C 0.9840(11) 0.2496(5) 0.3692(9) 0.035(3) Uani 1 1 d . U . . .
H3 H 0.9918 0.2301 0.3110 0.052 Uiso 1 1 calc R . . . .
C24 C 0.6299(9) -0.1424(5) 1.0122(9) 0.028(3) Uani 1 1 d . . . . .
H24 H 0.5976 -0.1766 0.9988 0.043 Uiso 1 1 calc R . . . .
C28 C 0.7286(10) -0.2254(4) 1.1710(9) 0.029(3) Uani 1 1 d . . . . .
H28 H 0.7294 -0.2349 1.1038 0.044 Uiso 1 1 calc R . . . .
C17 C 1.0941(11) 0.3458(5) 1.1033(9) 0.034(3) Uani 1 1 d . . . . .
H17 H 1.1251 0.3692 1.1552 0.051 Uiso 1 1 calc R . . . .
C5 C 0.9891(11) 0.3347(5) 0.4581(8) 0.032(3) Uani 1 1 d . . . . .
H5 H 0.9987 0.3722 0.4586 0.048 Uiso 1 1 calc R . . . .
C42 C 1.3655(10) -0.0071(5) 0.9626(9) 0.035(3) Uani 1 1 d . . . . .
H42 H 1.3997 -0.0149 0.9066 0.052 Uiso 1 1 calc R . . . .
C4 C 0.9962(14) 0.3058(4) 0.3707(9) 0.050(4) Uani 1 1 d . . . . .
H4 H 1.0093 0.3239 0.3127 0.075 Uiso 1 1 calc R . . . .
N5 N 0.6606(12) 0.2507(6) 0.7454(12) 0.073(5) Uani 1 1 d . . . . .
C77 C 0.7389(11) 0.2123(5) 0.7721(11) 0.040(3) Uani 1 1 d . . . . .
H77 H 0.7724 0.1966 0.7210 0.060 Uiso 1 1 calc R . . . .
N6 N 1.3369(16) -0.2225(9) 1.7964(15) 0.103(6) Uani 1 1 d . . . . .
O23 O 1.5283(15) -0.2206(8) 1.8074(16) 0.137(7) Uani 1 1 d . U . . .
C80 C 0.6049(16) 0.2767(8) 0.8232(19) 0.090(8) Uani 1 1 d . . . . .
H80A H 0.5286 0.2870 0.7934 0.135 Uiso 1 1 calc R . . . .
H80B H 0.6001 0.2510 0.8773 0.135 Uiso 1 1 calc R . . . .
C83 C 1.4423(18) -0.2234(8) 1.851(2) 0.092(7) Uani 1 1 d . . . . .
H83 H 1.4518 -0.2262 1.9215 0.139 Uiso 1 1 calc R . . . .
C86 C 1.243(2) -0.2233(10) 1.853(3) 0.131(11) Uani 1 1 d . . . . .
H86A H 1.2672 -0.2389 1.9195 0.196 Uiso 1 1 calc R . . . .
H86B H 1.1823 -0.2457 1.8175 0.196 Uiso 1 1 calc R . . . .
C79 C 0.6223(19) 0.3123(8) 0.5977(18) 0.108(8) Uani 1 1 d . . . . .
H79A H 0.6168 0.3114 0.5252 0.161 Uiso 1 1 calc GR . . . .
H79B H 0.6948 0.3264 0.6275 0.161 Uiso 1 1 calc GR . . . .
H79C H 0.5640 0.3353 0.6156 0.161 Uiso 1 1 calc GR . . . .
C84 C 1.317(2) -0.2152(10) 1.686(2) 0.115(8) Uani 1 1 d . U . . .
H84A H 1.3712 -0.1895 1.6674 0.172 Uiso 1 1 calc R . . . .
H84B H 1.2420 -0.2003 1.6648 0.172 Uiso 1 1 calc R . . . .
C87 C 1.199(2) -0.1643(9) 1.864(2) 0.125(9) Uani 1 1 d . U . . .
H87A H 1.1796 -0.1482 1.7977 0.188 Uiso 1 1 calc GR . . . .
H87B H 1.2570 -0.1431 1.9038 0.188 Uiso 1 1 calc GR . . . .
H87C H 1.1335 -0.1652 1.8964 0.188 Uiso 1 1 calc GR . . . .
C85 C 1.327(2) -0.2706(12) 1.629(2) 0.143(11) Uani 1 1 d . . . . .
H85A H 1.3287 -0.2636 1.5588 0.214 Uiso 1 1 calc GR . . . .
H85B H 1.2639 -0.2933 1.6358 0.214 Uiso 1 1 calc GR . . . .
H85C H 1.3959 -0.2886 1.6588 0.214 Uiso 1 1 calc GR . . . .
C78 C 0.6093(19) 0.2586(8) 0.6347(18) 0.098(7) Uani 1 1 d . U . . .
H78A H 0.6442 0.2331 0.5938 0.146 Uiso 1 1 calc R . . . .
H78B H 0.5295 0.2500 0.6261 0.146 Uiso 1 1 calc R . . . .
C81 C 0.667(2) 0.3248(11) 0.865(2) 0.128(10) Uani 1 1 d . . . . .
H81A H 0.6937 0.3442 0.8114 0.192 Uiso 1 1 calc GR . . . .
H81B H 0.7296 0.3139 0.9149 0.192 Uiso 1 1 calc GR . . . .
H81C H 0.6175 0.3478 0.8959 0.192 Uiso 1 1 calc GR . . . .
O15 O 1.6930(5) 0.0917(3) 1.7911(5) 0.0225(16) Uani 1 1 d . . . . .
O16 O 1.7224(5) 0.0844(3) 1.6306(5) 0.0217(16) Uani 1 1 d . . . . .
C75 C 1.4939(7) 0.1061(4) 1.5588(6) 0.0141(17) Uani 1 1 d . . . . .
H75 H 1.5433 0.1053 1.5120 0.021 Uiso 1 1 calc R . . . .
C74 C 1.5361(7) 0.0982(4) 1.6608(7) 0.0149(18) Uani 1 1 d . . . . .
C73 C 1.4612(8) 0.0970(4) 1.7296(7) 0.020(2) Uani 1 1 d . . . . .
H73 H 1.4884 0.0910 1.7979 0.030 Uiso 1 1 calc R . . . .
C71 C 1.3064(7) 0.1141(4) 1.5969(7) 0.015(2) Uani 1 1 d . . . . .
H71 H 1.2296 0.1201 1.5765 0.023 Uiso 1 1 calc R . . . .
C70 C 1.3783(7) 0.1152(4) 1.5245(7) 0.0144(19) Uani 1 1 d . . . . .
C72 C 1.3473(7) 0.1045(5) 1.6979(7) 0.023(2) Uani 1 1 d . . . . .
H72 H 1.2979 0.1031 1.7447 0.034 Uiso 1 1 calc R . . . .
C76 C 1.6599(8) 0.0907(4) 1.6963(7) 0.019(2) Uani 1 1 d . . . . .
O2W O 0.8104(6) 0.0461(3) 0.4385(5) 0.0231(16) Uani 1 1 d . . . . .
H2WA H 0.8584 0.0348 0.4015 0.035 Uiso 1 1 d GR . . . .
H2WB H 0.7832 0.0769 0.4150 0.035 Uiso 1 1 d GR . . . .
O1 O 0.9506(6) 0.1355(3) 0.3733(5) 0.0159(14) Uani 1 1 d . . . . .
O8 O 0.8097(6) -0.0295(3) 1.5929(5) 0.0221(16) Uani 1 1 d . . . . .
O7 O 0.7651(7) -0.0529(3) 1.7438(6) 0.0313(19) Uani 1 1 d . . . . .
C38 C 0.7739(8) -0.0632(4) 1.6510(8) 0.018(2) Uani 1 1 d . . . . .
C37 C 0.7413(8) -0.1316(4) 1.5114(8) 0.020(2) Uani 1 1 d . . . . .
H37 H 0.7646 -0.1056 1.4688 0.030 Uiso 1 1 calc R . . . .
C33 C 0.6780(11) -0.2225(4) 1.5394(10) 0.035(3) Uani 1 1 d . . . . .
H33 H 0.6603 -0.2576 1.5162 0.053 Uiso 1 1 calc R . . . .
C36 C 0.7359(9) -0.1179(4) 1.6110(9) 0.023(2) Uani 1 1 d . . . . .
C32 C 0.7125(9) -0.1839(4) 1.4728(8) 0.023(2) Uani 1 1 d . . . . .
C35 C 0.6984(9) -0.1565(4) 1.6750(8) 0.026(2) Uani 1 1 d . . . . .
H35 H 0.6925 -0.1473 1.7415 0.039 Uiso 1 1 calc R . . . .
C34 C 0.6699(11) -0.2090(4) 1.6391(10) 0.038(3) Uani 1 1 d . . . . .
H34 H 0.6456 -0.2347 1.6817 0.056 Uiso 1 1 calc R . . . .
O1W O 1.0324(6) 0.0308(3) 1.3234(5) 0.0206(15) Uani 1 1 d . . . . .
H1WA H 1.0189 -0.0001 1.2939 0.031 Uiso 1 1 d GR . . . .
H1WB H 1.0024 0.0313 1.3777 0.031 Uiso 1 1 d GR . . . .
O12 O 1.0544(6) 0.0266(3) 1.5261(5) 0.0183(14) Uani 1 1 d . . . . .
O11 O 1.0519(6) -0.0108(3) 1.6748(6) 0.0244(17) Uani 1 1 d . . . . .
C57 C 1.1001(8) -0.0030(4) 1.6003(7) 0.016(2) Uani 1 1 d . . . . .
C51 C 1.3793(8) -0.0382(4) 1.5158(7) 0.017(2) Uani 1 1 d . . . . .
C55 C 1.2159(8) -0.0263(4) 1.5988(7) 0.017(2) Uani 1 1 d . . . . .
C56 C 1.2714(8) -0.0167(4) 1.5188(8) 0.016(2) Uani 1 1 d . . . . .
H56 H 1.2368 0.0046 1.4650 0.024 Uiso 1 1 calc R . . . .
C53 C 1.3750(10) -0.0778(6) 1.6798(9) 0.040(3) Uani 1 1 d . . . . .
H53 H 1.4098 -0.0986 1.7342 0.060 Uiso 1 1 calc R . . . .
C54 C 1.2677(9) -0.0573(5) 1.6814(9) 0.029(3) Uani 1 1 d . . . . .
H54 H 1.2308 -0.0641 1.7362 0.044 Uiso 1 1 calc R . . . .
C52 C 1.4315(9) -0.0681(5) 1.5992(10) 0.035(3) Uani 1 1 d . . . . .
H52 H 1.5043 -0.0814 1.6007 0.053 Uiso 1 1 calc R . . . .
O14 O 1.7873(6) 0.1321(3) 1.0523(6) 0.0227(16) Uani 1 1 d . . . . .
O13 O 1.7710(6) 0.1307(3) 1.2135(6) 0.0278(18) Uani 1 1 d . . . . .
C58 C 1.7272(8) 0.1349(4) 1.1225(8) 0.018(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb2 O9 2.419(6) . ?
Tb2 O5 2.262(7) . ?
Tb2 O3W 2.530(7) . ?
Tb2 O3 2.301(7) . ?
Tb2 O18 2.340(7) . ?
Tb2 O19 2.469(7) . ?
Tb2 O15 2.321(6) 1_454 ?
Tb2 O14 2.398(7) 1_455 ?
Tb1 O10 2.266(6) . ?
Tb1 O4 2.317(6) . ?
Tb1 O6 2.392(7) . ?
Tb1 N4 2.638(8) . ?
Tb1 O1 2.303(6) 1_556 ?
Tb1 O1W 2.327(6) . ?
Tb1 O14 2.830(7) 1_455 ?
Tb1 O13 2.351(7) 1_455 ?
Tb1 C58 2.954(10) 1_455 ?
Tb3 O2 2.374(7) . ?
Tb3 O3W 2.449(7) . ?
Tb3 O17 2.462(7) . ?
Tb3 C82 3.005(10) . ?
Tb3 O18 2.791(8) . ?
Tb3 O16 2.322(6) 1_454 ?
Tb3 O2W 2.407(7) . ?
Tb3 O8 2.374(7) 1_554 ?
Tb3 O12 2.421(7) 1_554 ?
Tb3 O11 2.479(7) 1_554 ?
Tb3 C57 2.810(9) 1_554 ?
O9 C39 1.262(11) . ?
O2 C1 1.254(12) . ?
C69 H69 0.9300 . ?
C69 C65 1.386(12) . ?
C69 N4 1.336(11) . ?
O5 C20 1.252(11) . ?
O10 C39 1.250(10) . ?
O17 C82 1.241(12) . ?
C59 C64 1.377(13) . ?
C59 C60 1.389(14) . ?
C59 C58 1.492(13) . ?
C20 C21 1.501(14) . ?
C20 O6 1.260(11) . ?
O3 C19 1.243(12) . ?
C45 H45 0.9300 . ?
C45 C40 1.385(13) . ?
C45 C44 1.396(13) . ?
C21 C26 1.401(14) . ?
C21 C22 1.397(13) . ?
C47 H47 0.9300 . ?
C47 C46 1.405(13) . ?
C47 N3 1.343(13) . ?
C46 C50 1.384(14) . ?
C46 C44 1.487(13) . ?
C19 O4 1.273(12) . ?
C19 C15 1.500(13) . ?
C50 H50 0.9300 . ?
C50 C49 1.384(14) . ?
C65 C66 1.401(13) . ?
C65 C63 1.498(13) . ?
C82 O18 1.271(12) . ?
C66 H66 0.9300 . ?
C66 C67 1.381(13) . ?
N4 C68 1.332(12) . ?
C67 C68 1.377(12) . ?
C67 C70 1.507(12) . ?
C39 C40 1.502(12) . ?
C26 H26 0.9300 . ?
C26 C25 1.413(14) . ?
O19 C77 1.212(15) . ?
N1 C11 1.342(13) . ?
N1 C12 1.345(14) . ?
C2 C7 1.400(13) . ?
C2 C1 1.493(13) . ?
C2 C3 1.397(14) . ?
C15 C14 1.399(13) . ?
C15 C16 1.381(14) . ?
C68 H68 0.9300 . ?
N3 C48 1.319(13) . ?
C8 C6 1.491(14) . ?
C8 C12 1.387(14) . ?
C8 C9 1.397(14) . ?
C14 H14 0.9300 . ?
C14 C13 1.366(14) . ?
C31 H31 0.9300 . ?
C31 C27 1.392(15) . ?
C31 C30 1.387(14) . ?
C27 C25 1.473(15) . ?
C27 C28 1.391(14) . ?
C40 C41 1.399(13) . ?
C63 C64 1.401(13) . ?
C63 C62 1.408(14) . ?
C7 H7 0.9300 . ?
C7 C6 1.404(14) . ?
C29 H29 0.9300 . ?
C29 N2 1.338(16) . ?
C29 C30 1.396(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.398(15) . ?
C64 H64 0.9300 . ?
C10 C13 1.479(14) . ?
C10 C11 1.402(14) . ?
C10 C9 1.379(13) . ?
N2 C28 1.324(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(15) . ?
C49 C48 1.404(13) . ?
C49 C51 1.485(13) . ?
C13 C18 1.400(14) . ?
C1 O1 1.270(11) . ?
C62 H62 0.9300 . ?
C62 C61 1.385(14) . ?
C41 H41 0.9300 . ?
C41 C42 1.393(15) . ?
C11 H11 0.9300 . ?
C6 C5 1.393(15) . ?
C25 C24 1.399(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(16) . ?
C18 H18 0.9300 . ?
C18 C17 1.382(15) . ?
C60 H60 0.9300 . ?
C60 C61 1.398(13) . ?
C44 C43 1.396(14) . ?
C61 H61 0.9300 . ?
C12 H12 0.9300 . ?
C30 C32 1.477(15) . ?
C48 H48 0.9300 . ?
C9 H9 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.379(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(16) . ?
C24 H24 0.9300 . ?
C28 H28 0.9300 . ?
C17 H17 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.383(16) . ?
C42 H42 0.9300 . ?
C4 H4 0.9300 . ?
N5 C77 1.340(16) . ?
N5 C80 1.47(2) . ?
N5 C78 1.52(2) . ?
C77 H77 0.9300 . ?
N6 C83 1.36(2) . ?
N6 C86 1.46(3) . ?
N6 C84 1.47(3) . ?
O23 C83 1.27(2) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.46(3) . ?
C83 H83 0.9300 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C87 1.56(3) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C79 C78 1.43(2) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.57(3) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
O15 Tb2 2.321(6) 1_656 ?
O15 C76 1.264(11) . ?
O16 Tb3 2.322(6) 1_656 ?
O16 C76 1.254(11) . ?
C75 H75 0.9300 . ?
C75 C74 1.387(12) . ?
C75 C70 1.406(11) . ?
C74 C73 1.387(12) . ?
C74 C76 1.496(11) . ?
C73 H73 0.9300 . ?
C73 C72 1.377(12) . ?
C71 H71 0.9300 . ?
C71 C70 1.398(12) . ?
C71 C72 1.379(12) . ?
C72 H72 0.9300 . ?
O2W H2WA 0.8639 . ?
O2W H2WB 0.8642 . ?
O1 Tb1 2.303(6) 1_554 ?
O8 Tb3 2.374(7) 1_556 ?
O8 C38 1.259(12) . ?
O7 C38 1.287(12) . ?
C38 C36 1.491(14) . ?
C37 H37 0.9300 . ?
C37 C36 1.384(15) . ?
C37 C32 1.409(13) . ?
C33 H33 0.9300 . ?
C33 C32 1.409(15) . ?
C33 C34 1.392(18) . ?
C36 C35 1.402(14) . ?
C35 H35 0.9300 . ?
C35 C34 1.400(15) . ?
C34 H34 0.9300 . ?
O1W H1WA 0.8608 . ?
O1W H1WB 0.8609 . ?
O12 Tb3 2.421(7) 1_556 ?
O12 C57 1.279(11) . ?
O11 Tb3 2.479(7) 1_556 ?
O11 C57 1.246(11) . ?
C57 Tb3 2.810(9) 1_556 ?
C57 C55 1.508(13) . ?
C51 C56 1.407(12) . ?
C51 C52 1.395(14) . ?
C55 C56 1.369(13) . ?
C55 C54 1.402(14) . ?
C56 H56 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.388(15) . ?
C53 C52 1.385(16) . ?
C54 H54 0.9300 . ?
C52 H52 0.9300 . ?
O14 Tb2 2.398(7) 1_655 ?
O14 Tb1 2.830(7) 1_655 ?
O14 C58 1.275(12) . ?
O13 Tb1 2.351(7) 1_655 ?
O13 C58 1.247(13) . ?
C58 Tb1 2.954(10) 1_655 ?

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
O9 Tb2 O3W 62.9(2) . . ?
O9 Tb2 O19 142.5(2) . . ?
O5 Tb2 O9 77.8(2) . . ?
O5 Tb2 O3W 73.8(2) . . ?
O5 Tb2 O3 117.6(2) . . ?
O5 Tb2 O18 141.4(3) . . ?
O5 Tb2 O19 137.2(3) . . ?
O5 Tb2 O15 87.0(3) . 1_454 ?
O5 Tb2 O14 70.8(2) . 1_455 ?
O3 Tb2 O9 72.3(2) . . ?
O3 Tb2 O3W 130.2(2) . . ?
O3 Tb2 O18 83.5(2) . . ?
O3 Tb2 O19 77.4(2) . . ?
O3 Tb2 O15 149.7(2) . 1_454 ?
O3 Tb2 O14 74.1(2) . 1_455 ?
O18 Tb2 O9 79.0(2) . . ?
O18 Tb2 O3W 68.2(2) . . ?
O18 Tb2 O19 76.0(3) . . ?
O18 Tb2 O14 147.7(3) . 1_455 ?
O19 Tb2 O3W 129.2(2) . . ?
O15 Tb2 O9 133.9(2) 1_454 . ?
O15 Tb2 O3W 71.0(2) 1_454 . ?
O15 Tb2 O18 87.3(2) 1_454 . ?
O15 Tb2 O19 72.4(3) 1_454 . ?
O15 Tb2 O14 100.4(2) 1_454 1_455 ?
O14 Tb2 O9 114.5(2) 1_455 . ?
O14 Tb2 O3W 143.9(2) 1_455 . ?
O14 Tb2 O19 76.6(3) 1_455 . ?
O10 Tb1 O4 88.2(2) . . ?
O10 Tb1 O6 77.5(2) . . ?
O10 Tb1 N4 76.1(2) . . ?
O10 Tb1 O1 150.9(2) . 1_556 ?
O10 Tb1 O1W 85.9(2) . . ?
O10 Tb1 O14 88.8(2) . 1_455 ?
O10 Tb1 O13 135.8(2) . 1_455 ?
O10 Tb1 C58 112.5(3) . 1_455 ?
O4 Tb1 O6 135.9(2) . . ?
O4 Tb1 N4 70.5(2) . . ?
O4 Tb1 O1W 142.9(2) . . ?
O4 Tb1 O14 69.2(2) . 1_455 ?
O4 Tb1 O13 88.1(3) . 1_455 ?
O4 Tb1 C58 80.1(3) . 1_455 ?
O6 Tb1 N4 141.4(2) . . ?
O6 Tb1 O14 69.1(2) . 1_455 ?
O6 Tb1 C58 68.0(3) . 1_455 ?
N4 Tb1 O14 137.2(2) . 1_455 ?
N4 Tb1 C58 149.3(3) . 1_455 ?
O1 Tb1 O4 91.9(2) 1_556 . ?
O1 Tb1 O6 120.2(2) 1_556 . ?
O1 Tb1 N4 76.5(2) 1_556 . ?
O1 Tb1 O1W 76.7(2) 1_556 . ?
O1 Tb1 O14 118.2(2) 1_556 1_455 ?
O1 Tb1 O13 73.3(2) 1_556 1_455 ?
O1 Tb1 C58 96.1(3) 1_556 1_455 ?
O1W Tb1 O6 78.1(2) . . ?
O1W Tb1 N4 72.4(2) . . ?
O1W Tb1 O14 147.1(2) . 1_455 ?
O1W Tb1 O13 120.7(3) . 1_455 ?
O1W Tb1 C58 135.6(3) . 1_455 ?
O14 Tb1 C58 25.4(2) 1_455 1_455 ?
O13 Tb1 O6 75.0(2) 1_455 . ?
O13 Tb1 N4 142.2(3) 1_455 . ?
O13 Tb1 O14 49.1(2) 1_455 1_455 ?
O13 Tb1 C58 23.9(3) 1_455 1_455 ?
O2 Tb3 O3W 133.6(2) . . ?
O2 Tb3 O17 71.1(3) . . ?
O2 Tb3 C82 69.0(3) . . ?
O2 Tb3 O18 71.7(2) . . ?
O2 Tb3 O2W 72.5(2) . . ?
O2 Tb3 O12 86.7(2) . 1_554 ?
O2 Tb3 O11 130.4(2) . 1_554 ?
O2 Tb3 C57 108.6(3) . 1_554 ?
O3W Tb3 O17 83.9(2) . . ?
O3W Tb3 C82 72.6(3) . . ?
O3W Tb3 O18 62.5(2) . . ?
O3W Tb3 O11 69.8(2) . 1_554 ?
O3W Tb3 C57 95.7(3) . 1_554 ?
O17 Tb3 C82 23.7(2) . . ?
O17 Tb3 O18 48.6(2) . . ?
O17 Tb3 O11 69.7(3) . 1_554 ?
O17 Tb3 C57 67.0(3) . 1_554 ?
O18 Tb3 C82 25.0(2) . . ?
O18 Tb3 C57 112.3(2) . 1_554 ?
O16 Tb3 O2 84.7(2) 1_454 . ?
O16 Tb3 O3W 76.9(2) 1_454 . ?
O16 Tb3 O17 122.8(2) 1_454 . ?
O16 Tb3 C82 99.5(3) 1_454 . ?
O16 Tb3 O18 75.0(2) 1_454 . ?
O16 Tb3 O2W 81.2(2) 1_454 . ?
O16 Tb3 O8 81.5(2) 1_454 1_554 ?
O16 Tb3 O12 158.2(2) 1_454 1_554 ?
O16 Tb3 O11 143.0(2) 1_454 1_554 ?
O16 Tb3 C57 166.2(3) 1_454 1_554 ?
O2W Tb3 O3W 142.9(2) . . ?
O2W Tb3 O17 133.2(2) . . ?
O2W Tb3 C82 141.3(3) . . ?
O2W Tb3 O18 138.4(2) . . ?
O2W Tb3 O12 77.1(2) . 1_554 ?
O2W Tb3 O11 116.8(3) . 1_554 ?
O2W Tb3 C57 98.8(3) . 1_554 ?
O8 Tb3 O2 142.5(2) 1_554 . ?
O8 Tb3 O3W 76.3(2) 1_554 . ?
O8 Tb3 O17 144.2(3) 1_554 . ?
O8 Tb3 C82 147.7(3) 1_554 . ?
O8 Tb3 O18 136.0(2) 1_554 . ?
O8 Tb3 O2W 71.1(2) 1_554 . ?
O8 Tb3 O12 93.5(2) 1_554 1_554 ?
O8 Tb3 O11 75.4(2) 1_554 1_554 ?
O8 Tb3 C57 85.5(3) 1_554 1_554 ?
O12 Tb3 O3W 122.7(2) 1_554 . ?
O12 Tb3 O17 72.5(2) 1_554 . ?
O12 Tb3 C82 96.0(3) 1_554 . ?
O12 Tb3 O18 120.9(2) 1_554 . ?
O12 Tb3 O11 53.2(2) 1_554 1_554 ?
O12 Tb3 C57 27.0(2) 1_554 1_554 ?
O11 Tb3 C82 85.8(3) 1_554 . ?
O11 Tb3 O18 102.5(2) 1_554 . ?
O11 Tb3 C57 26.3(2) 1_554 1_554 ?
C57 Tb3 C82 89.1(3) 1_554 . ?
C39 O9 Tb2 121.9(6) . . ?
C1 O2 Tb3 142.3(6) . . ?
C65 C69 H69 117.8 . . ?
N4 C69 H69 117.8 . . ?
N4 C69 C65 124.4(9) . . ?
C20 O5 Tb2 149.0(7) . . ?
C39 O10 Tb1 163.0(7) . . ?
Tb3 O3W Tb2 114.3(2) . . ?
C82 O17 Tb3 103.5(6) . . ?
C64 C59 C60 120.3(9) . . ?
C64 C59 C58 118.9(9) . . ?
C60 C59 C58 120.8(9) . . ?
O5 C20 C21 114.8(8) . . ?
O5 C20 O6 126.0(9) . . ?
O6 C20 C21 119.2(8) . . ?
C19 O3 Tb2 142.1(6) . . ?
C40 C45 H45 118.7 . . ?
C40 C45 C44 122.6(9) . . ?
C44 C45 H45 118.7 . . ?
C26 C21 C20 119.3(9) . . ?
C22 C21 C20 120.8(9) . . ?
C22 C21 C26 119.7(9) . . ?
C46 C47 H47 118.9 . . ?
N3 C47 H47 118.9 . . ?
N3 C47 C46 122.3(10) . . ?
C47 C46 C44 120.8(9) . . ?
C50 C46 C47 117.2(9) . . ?
C50 C46 C44 121.9(9) . . ?
O3 C19 O4 124.6(9) . . ?
O3 C19 C15 118.4(9) . . ?
O4 C19 C15 117.1(9) . . ?
C46 C50 H50 119.2 . . ?
C49 C50 C46 121.6(9) . . ?
C49 C50 H50 119.2 . . ?
C69 C65 C66 115.6(9) . . ?
C69 C65 C63 120.3(8) . . ?
C66 C65 C63 123.9(8) . . ?
O17 C82 Tb3 52.8(5) . . ?
O17 C82 O18 120.8(9) . . ?
O18 C82 Tb3 68.1(6) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.5(9) . . ?
C67 C66 H66 119.2 . . ?
C19 O4 Tb1 129.5(6) . . ?
C20 O6 Tb1 131.1(6) . . ?
C69 N4 Tb1 118.2(6) . . ?
C68 N4 Tb1 123.6(6) . . ?
C68 N4 C69 117.4(8) . . ?
C66 C67 C70 123.0(8) . . ?
C68 C67 C66 116.7(8) . . ?
C68 C67 C70 120.2(8) . . ?
O9 C39 C40 118.0(8) . . ?
O10 C39 O9 124.9(8) . . ?
O10 C39 C40 117.0(8) . . ?
Tb2 O18 Tb3 108.9(3) . . ?
C82 O18 Tb2 126.5(7) . . ?
C82 O18 Tb3 87.0(6) . . ?
C21 C26 H26 120.1 . . ?
C21 C26 C25 119.8(10) . . ?
C25 C26 H26 120.1 . . ?
C77 O19 Tb2 123.9(8) . . ?
C11 N1 C12 118.2(9) . . ?
C7 C2 C1 120.2(9) . . ?
C3 C2 C7 119.0(9) . . ?
C3 C2 C1 120.8(9) . . ?
C14 C15 C19 117.1(9) . . ?
C16 C15 C19 122.5(9) . . ?
C16 C15 C14 120.4(9) . . ?
N4 C68 C67 124.3(9) . . ?
N4 C68 H68 117.9 . . ?
C67 C68 H68 117.9 . . ?
C48 N3 C47 118.9(9) . . ?
C12 C8 C6 119.9(10) . . ?
C12 C8 C9 116.9(10) . . ?
C9 C8 C6 123.2(9) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 C15 121.3(9) . . ?
C13 C14 H14 119.3 . . ?
C27 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C27 119.7(10) . . ?
C31 C27 C25 121.7(9) . . ?
C31 C27 C28 117.3(10) . . ?
C28 C27 C25 121.1(10) . . ?
C45 C40 C39 119.9(8) . . ?
C45 C40 C41 118.9(9) . . ?
C41 C40 C39 121.1(9) . . ?
C64 C63 C65 121.2(9) . . ?
C64 C63 C62 117.4(9) . . ?
C62 C63 C65 121.3(9) . . ?
C2 C7 H7 119.5 . . ?
C2 C7 C6 121.0(9) . . ?
C6 C7 H7 119.5 . . ?
N2 C29 H29 117.7 . . ?
N2 C29 C30 124.5(11) . . ?
C30 C29 H29 117.7 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.1(10) . . ?
C17 C16 H16 120.4 . . ?
C59 C64 C63 121.7(9) . . ?
C59 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
C11 C10 C13 120.7(9) . . ?
C9 C10 C13 122.0(9) . . ?
C9 C10 C11 117.4(9) . . ?
C28 N2 C29 116.3(10) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(10) . . ?
C23 C22 H22 120.0 . . ?
C50 C49 C48 116.3(9) . . ?
C50 C49 C51 122.3(9) . . ?
C48 C49 C51 121.4(9) . . ?
C14 C13 C10 120.6(9) . . ?
C14 C13 C18 117.8(9) . . ?
C18 C13 C10 121.6(9) . . ?
O2 C1 C2 117.2(9) . . ?
O2 C1 O1 123.1(9) . . ?
O1 C1 C2 119.7(9) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 C63 121.0(9) . . ?
C61 C62 H62 119.5 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.0(10) . . ?
C42 C41 H41 120.5 . . ?
N1 C11 C10 122.9(10) . . ?
N1 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C7 C6 C8 121.8(9) . . ?
C5 C6 C8 119.7(9) . . ?
C5 C6 C7 118.5(10) . . ?
C26 C25 C27 119.2(10) . . ?
C24 C25 C26 118.5(10) . . ?
C24 C25 C27 122.1(10) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(10) . . ?
C24 C23 H23 119.7 . . ?
C13 C18 H18 119.0 . . ?
C17 C18 C13 122.0(10) . . ?
C17 C18 H18 119.0 . . ?
C59 C60 H60 120.4 . . ?
C59 C60 C61 119.2(9) . . ?
C61 C60 H60 120.4 . . ?
C45 C44 C46 119.8(9) . . ?
C43 C44 C45 117.6(9) . . ?
C43 C44 C46 122.6(9) . . ?
C62 C61 C60 120.3(10) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
N1 C12 C8 123.5(10) . . ?
N1 C12 H12 118.2 . . ?
C8 C12 H12 118.2 . . ?
C31 C30 C29 117.2(10) . . ?
C31 C30 C32 120.2(10) . . ?
C29 C30 C32 122.6(10) . . ?
N3 C48 C49 123.8(9) . . ?
N3 C48 H48 118.1 . . ?
C49 C48 H48 118.1 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(9) . . ?
C10 C9 H9 119.5 . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.5(10) . . ?
C42 C43 H43 119.7 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(11) . . ?
C4 C3 H3 119.9 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.1(10) . . ?
C23 C24 H24 119.5 . . ?
C27 C28 H28 117.6 . . ?
N2 C28 C27 124.9(11) . . ?
N2 C28 H28 117.6 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.3(10) . . ?
C18 C17 H17 120.3 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(10) . . ?
C4 C5 H5 119.5 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(10) . . ?
C43 C42 H42 119.3 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(11) . . ?
C5 C4 H4 119.9 . . ?
C77 N5 C80 120.0(15) . . ?
C77 N5 C78 120.3(17) . . ?
C80 N5 C78 118.2(15) . . ?
O19 C77 N5 124.5(14) . . ?
O19 C77 H77 117.8 . . ?
N5 C77 H77 117.8 . . ?
C83 N6 C86 117(2) . . ?
C83 N6 C84 122(2) . . ?
C86 N6 C84 121(2) . . ?
N5 C80 H80A 109.4 . . ?
N5 C80 H80B 109.4 . . ?
H80A C80 H80B 108.0 . . ?
C81 C80 N5 111.2(17) . . ?
C81 C80 H80A 109.4 . . ?
C81 C80 H80B 109.4 . . ?
N6 C83 H83 119.7 . . ?
O23 C83 N6 121(2) . . ?
O23 C83 H83 119.7 . . ?
N6 C86 H86A 109.7 . . ?
N6 C86 H86B 109.7 . . ?
N6 C86 C87 110(2) . . ?
H86A C86 H86B 108.2 . . ?
C87 C86 H86A 109.7 . . ?
C87 C86 H86B 109.7 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
N6 C84 H84A 109.3 . . ?
N6 C84 H84B 109.3 . . ?
N6 C84 C85 111(2) . . ?
H84A C84 H84B 108.0 . . ?
C85 C84 H84A 109.3 . . ?
C85 C84 H84B 109.3 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N5 C78 H78A 108.8 . . ?
N5 C78 H78B 108.8 . . ?
C79 C78 N5 114(2) . . ?
C79 C78 H78A 108.8 . . ?
C79 C78 H78B 108.8 . . ?
H78A C78 H78B 107.7 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C76 O15 Tb2 137.5(6) . 1_656 ?
C76 O16 Tb3 141.8(6) . 1_656 ?
C74 C75 H75 119.2 . . ?
C74 C75 C70 121.6(8) . . ?
C70 C75 H75 119.2 . . ?
C75 C74 C76 120.8(8) . . ?
C73 C74 C75 118.8(8) . . ?
C73 C74 C76 120.4(8) . . ?
C74 C73 H73 119.5 . . ?
C72 C73 C74 120.9(8) . . ?
C72 C73 H73 119.5 . . ?
C70 C71 H71 119.3 . . ?
C72 C71 H71 119.3 . . ?
C72 C71 C70 121.3(8) . . ?
C75 C70 C67 122.1(8) . . ?
C71 C70 C67 120.5(8) . . ?
C71 C70 C75 117.4(8) . . ?
C73 C72 C71 119.9(8) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
O15 C76 C74 116.6(8) . . ?
O16 C76 O15 125.3(9) . . ?
O16 C76 C74 118.1(8) . . ?
Tb3 O2W H2WA 109.9 . . ?
Tb3 O2W H2WB 110.3 . . ?
H2WA O2W H2WB 108.8 . . ?
C1 O1 Tb1 170.0(6) . 1_554 ?
C38 O8 Tb3 136.0(7) . 1_556 ?
O8 C38 O7 123.7(9) . . ?
O8 C38 C36 119.3(9) . . ?
O7 C38 C36 117.0(9) . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C32 121.8(10) . . ?
C32 C37 H37 119.1 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C34 C33 C32 121.1(10) . . ?
C37 C36 C38 120.3(9) . . ?
C37 C36 C35 119.4(10) . . ?
C35 C36 C38 120.3(10) . . ?
C37 C32 C30 120.9(9) . . ?
C37 C32 C33 117.7(10) . . ?
C33 C32 C30 121.4(9) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.1(11) . . ?
C34 C35 H35 119.9 . . ?
C33 C34 C35 119.8(11) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
Tb1 O1W H1WA 109.8 . . ?
Tb1 O1W H1WB 110.0 . . ?
H1WA O1W H1WB 108.9 . . ?
C57 O12 Tb3 93.7(5) . 1_556 ?
C57 O11 Tb3 91.9(6) . 1_556 ?
O12 C57 Tb3 59.3(5) . 1_556 ?
O12 C57 C55 119.0(8) . . ?
O11 C57 Tb3 61.8(5) . 1_556 ?
O11 C57 O12 120.7(9) . . ?
O11 C57 C55 120.2(9) . . ?
C55 C57 Tb3 170.9(7) . 1_556 ?
C56 C51 C49 120.3(9) . . ?
C52 C51 C49 121.6(9) . . ?
C52 C51 C56 118.1(9) . . ?
C56 C55 C57 120.9(8) . . ?
C56 C55 C54 120.0(9) . . ?
C54 C55 C57 119.2(9) . . ?
C51 C56 H56 119.1 . . ?
C55 C56 C51 121.7(9) . . ?
C55 C56 H56 119.1 . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C52 C53 C54 121.6(10) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 C55 118.6(10) . . ?
C53 C54 H54 120.7 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0(10) . . ?
C53 C52 H52 120.0 . . ?
Tb2 O14 Tb1 105.0(2) 1_655 1_655 ?
C58 O14 Tb2 163.5(7) . 1_655 ?
C58 O14 Tb1 82.8(6) . 1_655 ?
C58 O13 Tb1 106.3(6) . 1_655 ?
C59 C58 Tb1 164.8(7) . 1_655 ?
O14 C58 Tb1 71.9(5) . 1_655 ?
O14 C58 C59 120.7(9) . . ?
O13 C58 Tb1 49.8(5) . 1_655 ?
O13 C58 C59 118.4(9) . . ?
O13 C58 O14 120.9(9) . . ?

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
Tb2 O9 C39 O10 -0.5(14) . . . . ?
Tb2 O9 C39 C40 -178.0(6) . . . . ?
Tb2 O5 C20 C21 153.3(9) . . . . ?
Tb2 O5 C20 O6 -28.6(19) . . . . ?
Tb2 O3 C19 O4 55.4(15) . . . . ?
Tb2 O3 C19 C15 -125.7(9) . . . . ?
Tb2 O19 C77 N5 158.2(12) . . . . ?
Tb2 O15 C76 O16 21.1(16) 1_656 . . . ?
Tb2 O15 C76 C74 -158.3(7) 1_656 . . . ?
Tb2 O14 C58 Tb1 119(2) 1_655 . . 1_655 ?
Tb2 O14 C58 C59 -51(3) 1_655 . . . ?
Tb2 O14 C58 O13 128(2) 1_655 . . . ?
Tb1 O10 C39 O9 -25(3) . . . . ?
Tb1 O10 C39 C40 152.8(17) . . . . ?
Tb1 N4 C68 C67 169.7(7) . . . . ?
Tb1 O14 C58 C59 -170.6(9) 1_655 . . . ?
Tb1 O14 C58 O13 9.2(9) 1_655 . . . ?
Tb1 O13 C58 C59 168.3(7) 1_655 . . . ?
Tb1 O13 C58 O14 -11.4(11) 1_655 . . . ?
Tb3 O2 C1 C2 -163.1(7) . . . . ?
Tb3 O2 C1 O1 17.6(16) . . . . ?
Tb3 O17 C82 O18 2.2(12) . . . . ?
Tb3 C82 O18 Tb2 111.4(7) . . . . ?
Tb3 O16 C76 O15 15.9(17) 1_656 . . . ?
Tb3 O16 C76 C74 -164.7(7) 1_656 . . . ?
Tb3 O8 C38 O7 11.8(15) 1_556 . . . ?
Tb3 O8 C38 C36 -170.0(6) 1_556 . . . ?
Tb3 O12 C57 O11 7.4(10) 1_556 . . . ?
Tb3 O12 C57 C55 -169.6(8) 1_556 . . . ?
Tb3 O11 C57 O12 -7.2(10) 1_556 . . . ?
Tb3 O11 C57 C55 169.8(8) 1_556 . . . ?
O9 C39 C40 C45 177.3(10) . . . . ?
O9 C39 C40 C41 0.2(15) . . . . ?
O2 C1 O1 Tb1 145(3) . . . 1_554 ?
C69 C65 C66 C67 0.8(14) . . . . ?
C69 C65 C63 C64 -164.5(9) . . . . ?
C69 C65 C63 C62 13.6(15) . . . . ?
C69 N4 C68 C67 0.2(14) . . . . ?
O5 C20 C21 C26 159.0(9) . . . . ?
O5 C20 C21 C22 -15.6(14) . . . . ?
O5 C20 O6 Tb1 -0.7(15) . . . . ?
O10 C39 C40 C45 -0.4(15) . . . . ?
O10 C39 C40 C41 -177.5(10) . . . . ?
O17 C82 O18 Tb2 109.5(11) . . . . ?
O17 C82 O18 Tb3 -1.9(10) . . . . ?
C59 C60 C61 C62 -0.6(18) . . . . ?
C20 C21 C26 C25 -171.3(9) . . . . ?
C20 C21 C22 C23 172.3(9) . . . . ?
O3 C19 O4 Tb1 -1.3(14) . . . . ?
O3 C19 C15 C14 20.8(13) . . . . ?
O3 C19 C15 C16 -161.4(10) . . . . ?
C45 C40 C41 C42 -0.3(17) . . . . ?
C45 C44 C43 C42 1.6(17) . . . . ?
C21 C20 O6 Tb1 177.3(6) . . . . ?
C21 C26 C25 C27 173.2(9) . . . . ?
C21 C26 C25 C24 -1.1(16) . . . . ?
C21 C22 C23 C24 -1.1(17) . . . . ?
C47 C46 C50 C49 1.0(15) . . . . ?
C47 C46 C44 C45 -142.2(10) . . . . ?
C47 C46 C44 C43 34.9(16) . . . . ?
C47 N3 C48 C49 -0.5(16) . . . . ?
C46 C47 N3 C48 -0.5(16) . . . . ?
C46 C50 C49 C48 -1.9(15) . . . . ?
C46 C50 C49 C51 177.9(9) . . . . ?
C46 C44 C43 C42 -175.6(11) . . . . ?
C19 C15 C14 C13 175.3(9) . . . . ?
C19 C15 C16 C17 -174.7(10) . . . . ?
C50 C46 C44 C45 32.7(15) . . . . ?
C50 C46 C44 C43 -150.2(11) . . . . ?
C50 C49 C48 N3 1.7(16) . . . . ?
C50 C49 C51 C56 -40.1(14) . . . . ?
C50 C49 C51 C52 143.7(11) . . . . ?
C65 C69 N4 Tb1 -167.6(7) . . . . ?
C65 C69 N4 C68 2.4(14) . . . . ?
C65 C66 C67 C68 1.5(14) . . . . ?
C65 C66 C67 C70 178.0(9) . . . . ?
C65 C63 C64 C59 177.4(9) . . . . ?
C65 C63 C62 C61 -176.0(10) . . . . ?
C66 C65 C63 C64 11.2(15) . . . . ?
C66 C65 C63 C62 -170.7(11) . . . . ?
C66 C67 C68 N4 -2.1(14) . . . . ?
C66 C67 C70 C75 -12.9(14) . . . . ?
C66 C67 C70 C71 168.9(9) . . . . ?
O4 C19 C15 C14 -160.2(9) . . . . ?
O4 C19 C15 C16 17.6(14) . . . . ?
O6 C20 C21 C26 -19.2(14) . . . . ?
O6 C20 C21 C22 166.2(9) . . . . ?
N4 C69 C65 C66 -2.9(14) . . . . ?
N4 C69 C65 C63 173.1(9) . . . . ?
C39 C40 C41 C42 176.8(11) . . . . ?
C26 C21 C22 C23 -2.3(15) . . . . ?
C26 C25 C24 C23 -2.4(17) . . . . ?
C2 C7 C6 C8 -179.2(10) . . . . ?
C2 C7 C6 C5 1.5(15) . . . . ?
C2 C1 O1 Tb1 -34(4) . . . 1_554 ?
C2 C3 C4 C5 2(2) . . . . ?
C15 C19 O4 Tb1 179.8(6) . . . . ?
C15 C14 C13 C10 -178.7(10) . . . . ?
C15 C14 C13 C18 0.3(16) . . . . ?
C15 C16 C17 C18 -1.2(18) . . . . ?
C68 C67 C70 C75 163.5(9) . . . . ?
C68 C67 C70 C71 -14.6(13) . . . . ?
N3 C47 C46 C50 0.3(15) . . . . ?
N3 C47 C46 C44 175.5(10) . . . . ?
C8 C6 C5 C4 179.8(12) . . . . ?
C14 C15 C16 C17 3.0(17) . . . . ?
C14 C13 C18 C17 1.6(17) . . . . ?
C31 C27 C25 C26 43.6(14) . . . . ?
C31 C27 C25 C24 -142.3(11) . . . . ?
C31 C27 C28 N2 -2.9(17) . . . . ?
C31 C30 C32 C37 -32.5(16) . . . . ?
C31 C30 C32 C33 147.7(11) . . . . ?
C27 C31 C30 C29 -0.2(15) . . . . ?
C27 C31 C30 C32 -179.9(10) . . . . ?
C27 C25 C24 C23 -176.5(10) . . . . ?
C40 C45 C44 C46 174.7(10) . . . . ?
C40 C45 C44 C43 -2.5(16) . . . . ?
C40 C41 C42 C43 -0.6(19) . . . . ?
C63 C65 C66 C67 -175.0(9) . . . . ?
C63 C62 C61 C60 -1.5(19) . . . . ?
C7 C2 C1 O2 2.3(14) . . . . ?
C7 C2 C1 O1 -178.4(9) . . . . ?
C7 C2 C3 C4 -1.9(18) . . . . ?
C7 C6 C5 C4 -0.9(18) . . . . ?
C29 N2 C28 C27 2.5(18) . . . . ?
C29 C30 C32 C37 147.9(11) . . . . ?
C29 C30 C32 C33 -31.9(17) . . . . ?
C16 C15 C14 C13 -2.6(15) . . . . ?
C64 C59 C60 C61 2.0(17) . . . . ?
C64 C59 C58 Tb1 28(3) . . . 1_655 ?
C64 C59 C58 O14 171.7(9) . . . . ?
C64 C59 C58 O13 -8.1(15) . . . . ?
C64 C63 C62 C61 2.2(17) . . . . ?
C10 C13 C18 C17 -179.5(11) . . . . ?
N2 C29 C30 C31 -0.2(17) . . . . ?
N2 C29 C30 C32 179.5(11) . . . . ?
C22 C21 C26 C25 3.4(15) . . . . ?
C22 C23 C24 C25 3.5(18) . . . . ?
C49 C51 C56 C55 -179.0(9) . . . . ?
C49 C51 C52 C53 179.2(12) . . . . ?
C13 C10 C11 N1 179.6(10) . . . . ?
C13 C10 C9 C8 -179.9(10) . . . . ?
C13 C18 C17 C16 -1.1(19) . . . . ?
C1 C2 C7 C6 -178.7(9) . . . . ?
C1 C2 C3 C4 176.6(12) . . . . ?
C62 C63 C64 C59 -0.8(16) . . . . ?
C11 N1 C12 C8 0.3(18) . . . . ?
C11 C10 C13 C14 147.9(10) . . . . ?
C11 C10 C13 C18 -31.0(16) . . . . ?
C11 C10 C9 C8 -0.2(15) . . . . ?
C6 C8 C12 N1 -179.6(10) . . . . ?
C6 C8 C9 C10 179.5(10) . . . . ?
C6 C5 C4 C3 -1(2) . . . . ?
C25 C27 C28 N2 175.3(11) . . . . ?
C60 C59 C64 C63 -1.3(16) . . . . ?
C60 C59 C58 Tb1 -153(2) . . . 1_655 ?
C60 C59 C58 O14 -8.9(15) . . . . ?
C60 C59 C58 O13 171.4(10) . . . . ?
C44 C45 C40 C39 -175.3(9) . . . . ?
C44 C45 C40 C41 1.9(16) . . . . ?
C44 C46 C50 C49 -174.1(9) . . . . ?
C44 C43 C42 C41 0(2) . . . . ?
C12 N1 C11 C10 0.1(17) . . . . ?
C12 C8 C6 C7 -149.6(11) . . . . ?
C12 C8 C6 C5 29.7(15) . . . . ?
C12 C8 C9 C10 0.6(15) . . . . ?
C30 C31 C27 C25 -176.6(10) . . . . ?
C30 C31 C27 C28 1.6(15) . . . . ?
C30 C29 N2 C28 -0.9(18) . . . . ?
C48 C49 C51 C56 139.7(10) . . . . ?
C48 C49 C51 C52 -36.6(15) . . . . ?
C9 C8 C6 C7 31.6(16) . . . . ?
C9 C8 C6 C5 -149.2(11) . . . . ?
C9 C8 C12 N1 -0.6(17) . . . . ?
C9 C10 C13 C14 -32.4(15) . . . . ?
C9 C10 C13 C18 148.7(11) . . . . ?
C9 C10 C11 N1 -0.1(16) . . . . ?
C3 C2 C7 C6 -0.2(16) . . . . ?
C3 C2 C1 O2 -176.2(10) . . . . ?
C3 C2 C1 O1 3.1(15) . . . . ?
C28 C27 C25 C26 -134.6(11) . . . . ?
C28 C27 C25 C24 39.5(15) . . . . ?
C77 N5 C80 C81 90(2) . . . . ?
C77 N5 C78 C79 -123(2) . . . . ?
C80 N5 C77 O19 0(3) . . . . ?
C80 N5 C78 C79 71(3) . . . . ?
C83 N6 C86 C87 98(3) . . . . ?
C83 N6 C84 C85 83(3) . . . . ?
C86 N6 C83 O23 -177(2) . . . . ?
C86 N6 C84 C85 -103(3) . . . . ?
C84 N6 C83 O23 -3(3) . . . . ?
C84 N6 C86 C87 -76(3) . . . . ?
C78 N5 C77 O19 -165.9(15) . . . . ?
C78 N5 C80 C81 -104(2) . . . . ?
C75 C74 C73 C72 -1.3(16) . . . . ?
C75 C74 C76 O15 170.0(10) . . . . ?
C75 C74 C76 O16 -9.4(14) . . . . ?
C74 C75 C70 C67 179.7(9) . . . . ?
C74 C75 C70 C71 -2.1(15) . . . . ?
C74 C73 C72 C71 -0.9(18) . . . . ?
C73 C74 C76 O15 -10.5(14) . . . . ?
C73 C74 C76 O16 170.1(9) . . . . ?
C70 C67 C68 N4 -178.7(9) . . . . ?
C70 C75 C74 C73 2.8(16) . . . . ?
C70 C75 C74 C76 -177.6(9) . . . . ?
C70 C71 C72 C73 1.6(17) . . . . ?
C72 C71 C70 C67 178.1(10) . . . . ?
C72 C71 C70 C75 -0.1(15) . . . . ?
C76 C74 C73 C72 179.2(10) . . . . ?
O8 C38 C36 C37 0.8(14) . . . . ?
O8 C38 C36 C35 178.4(9) . . . . ?
O7 C38 C36 C37 179.1(9) . . . . ?
O7 C38 C36 C35 -3.4(14) . . . . ?
C38 C36 C35 C34 -175.8(10) . . . . ?
C37 C36 C35 C34 1.8(16) . . . . ?
C36 C37 C32 C30 180.0(10) . . . . ?
C36 C37 C32 C33 -0.2(16) . . . . ?
C36 C35 C34 C33 -0.5(18) . . . . ?
C32 C37 C36 C38 176.1(10) . . . . ?
C32 C37 C36 C35 -1.4(16) . . . . ?
C32 C33 C34 C35 -1.2(19) . . . . ?
C34 C33 C32 C30 -178.7(12) . . . . ?
C34 C33 C32 C37 1.6(18) . . . . ?
O12 C57 C55 C56 -1.0(14) . . . . ?
O12 C57 C55 C54 178.0(10) . . . . ?
O11 C57 C55 C56 -178.0(9) . . . . ?
O11 C57 C55 C54 1.0(15) . . . . ?
C57 C55 C56 C51 -179.7(9) . . . . ?
C57 C55 C54 C53 -179.0(11) . . . . ?
C51 C49 C48 N3 -178.1(10) . . . . ?
C56 C51 C52 C53 2.9(18) . . . . ?
C56 C55 C54 C53 -0.1(17) . . . . ?
C54 C55 C56 C51 1.3(15) . . . . ?
C54 C53 C52 C51 -2(2) . . . . ?
C52 C51 C56 C55 -2.7(15) . . . . ?
C52 C53 C54 C55 0(2) . . . . ?
C58 C59 C64 C63 178.1(9) . . . . ?
C58 C59 C60 C61 -177.4(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_yanglz_1207_1
_database_code_depnum_ccdc_archive 'CCDC 1470890'
_audit_update_record             
;
2016-03-28 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;
_audit_creation_date             2016-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C82 H59 N5 O22 Sm3, C5 H11 N O'
_chemical_formula_sum            'C87 H70 N6 O23 Sm3'
_chemical_formula_weight         2018.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.0744(3)
_cell_length_b                   24.6530(7)
_cell_length_c                   13.3768(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.520(2)
_cell_angle_gamma                90
_cell_volume                     3927.05(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7529
_cell_measurement_temperature    295.06(10)
_cell_measurement_theta_max      28.3340
_cell_measurement_theta_min      3.5070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            17510
_diffrn_reflns_point_group_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         3.302
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.06(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   33.00   89.40   1.2000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   57.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega    7.00   68.20   1.2000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   57.0000  -60.0000 51

#__ type_ start__ end____ width___ exp.time_
  3 omega  -47.00   40.60   1.2000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -57.0000 -180.0000 73

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00   57.60   1.2000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -99.0000 -180.0000 33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0329434000
_diffrn_orient_matrix_UB_12      -0.0009480000
_diffrn_orient_matrix_UB_13      -0.0490004000
_diffrn_orient_matrix_UB_21      -0.0485030000
_diffrn_orient_matrix_UB_22      0.0065847000
_diffrn_orient_matrix_UB_23      0.0210653000
_diffrn_orient_matrix_UB_31      0.0102950000
_diffrn_orient_matrix_UB_32      0.0280145000
_diffrn_orient_matrix_UB_33      -0.0065869000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.652
_reflns_Friedel_fraction_full    0.708
_reflns_Friedel_fraction_max     0.681
_reflns_number_gt                11919
_reflns_number_total             13039
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 
;
 Flack x determined using 4398 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.017(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1083
_refine_ls_number_reflns         13039
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0225P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O21(H21A,H21B)
2.b Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C81(H81A,H81B), C84(HC,HD), C86(HE,HF)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12), C14(H14),
 C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C26(H26), C28(H28),
  C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C37(H37), C41(H41),
 C42(H42), C43(H43), C45(H45), C47(H47), C49(H49), C50(H50), C52(H52), C54(H54),
  C55(H55), C56(H56), C60(H60), C61(H61), C62(H62), C64(H64), C66(H66),
 C68(H68), C69(H69), C71(H71), C73(H73), C74(H74), C75(H75), C78(H78), C83(HJ)
2.d Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C85(HG,HH,HI), C87(H,HA,HB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.40429(4) 0.50388(2) 0.61071(4) 0.01357(12) Uani 1 1 d . . . . .
Sm2 Sm 0.36191(4) 0.55460(2) 0.90201(3) 0.01263(12) Uani 1 1 d . . . . .
Sm3 Sm 0.45966(4) 0.54755(2) 1.21449(3) 0.01141(11) Uani 1 1 d . . . . .
O1 O 0.4107(6) 0.5906(3) 0.5264(5) 0.0239(18) Uani 1 1 d . . . . .
O2 O 0.4582(6) 0.5847(3) 0.3751(5) 0.0169(16) Uani 1 1 d . . . . .
O3 O 0.4920(6) 0.6156(3) 0.9873(5) 0.0175(16) Uani 1 1 d . . . . .
O4 O 0.5037(6) 0.6329(3) 1.1520(5) 0.0195(16) Uani 1 1 d . . . . .
O5 O 0.3235(6) 0.4776(3) 0.9859(6) 0.0245(18) Uani 1 1 d . . . . .
O6 O 0.3409(6) 0.4704(3) 1.1545(6) 0.0223(18) Uani 1 1 d . . . . .
O7 O 0.3117(6) 0.4166(3) 1.5911(5) 0.0220(17) Uani 1 1 d . . . . .
O8 O 0.2652(7) 0.3934(3) 1.7423(6) 0.0309(19) Uani 1 1 d . . . . .
O9 O 0.5446(6) 0.5093(3) 0.9293(5) 0.0197(16) Uani 1 1 d . . . . .
O10 O 0.5548(5) 0.5091(3) 1.0963(5) 0.0176(15) Uani 1 1 d . . . . .
O11 O 0.5576(6) 0.4730(3) 1.5242(5) 0.0238(18) Uani 1 1 d . . . . .
O12 O 0.5582(6) 0.4376(3) 1.6755(6) 0.0269(19) Uani 1 1 d . . . . .
O13 O 1.2911(6) 0.5794(3) 1.0579(6) 0.0213(17) Uani 1 1 d . . . . .
O14 O 1.2723(6) 0.5770(3) 1.2189(5) 0.0250(18) Uani 1 1 d . . . . .
O15 O 1.2210(5) 0.5319(3) 1.6302(5) 0.0221(18) Uani 1 1 d . . . . .
O16 O 1.1934(5) 0.5388(3) 1.7895(5) 0.0215(17) Uani 1 1 d . . . . .
O17 O 0.3893(6) 0.4744(3) 0.7863(5) 0.0162(16) Uani 1 1 d . . . . .
O18 O 0.4385(6) 0.5824(3) 0.7570(5) 0.0194(17) Uani 1 1 d . . . . .
O19 O 0.5792(6) 0.5544(4) 0.6875(6) 0.034(2) Uani 1 1 d . . . . .
O20 O 0.3125(7) 0.4938(3) 0.4349(6) 0.026(2) Uani 1 1 d . . . . .
H20A H 0.306(11) 0.520(5) 0.404(10) 0.039 Uiso 1 1 d R . . . .
H20B H 0.254(10) 0.479(5) 0.405(10) 0.039 Uiso 1 1 d R . . . .
O21 O 0.5403(6) 0.4770(3) 1.3246(5) 0.0231(18) Uani 1 1 d . . . . .
H21A H 0.5169 0.4440 1.3013 0.035 Uiso 1 1 d GR . . . .
H21B H 0.5219 0.4804 1.3868 0.035 Uiso 1 1 d GR . . . .
O22 O 0.2711(7) 0.6444(3) 0.8561(7) 0.031(2) Uani 1 1 d . . . . .
N1 N 0.4109(8) 0.8733(3) 0.7092(8) 0.029(2) Uani 1 1 d . . . . .
N2 N 0.2509(10) 0.1829(4) 1.2409(8) 0.037(3) Uani 1 1 d . . . . .
N3 N 1.1106(7) 0.4438(4) 1.3660(7) 0.026(2) Uani 1 1 d . . . . .
N4 N 0.6736(7) 0.5731(3) 1.2812(6) 0.019(2) Uani 1 1 d . . . . .
N5 N 0.1606(12) 0.6978(5) 0.7430(12) 0.069(4) Uani 1 1 d . . . . .
C1 C 0.4425(9) 0.6112(4) 0.4517(8) 0.020(2) Uani 1 1 d . . . . .
C2 C 0.4629(9) 0.6713(4) 0.4548(8) 0.018(2) Uani 1 1 d . . . . .
C3 C 0.4888(11) 0.6980(4) 0.3706(9) 0.033(3) Uani 1 1 d . . . . .
H3 H 0.4977 0.6786 0.3128 0.049 Uiso 1 1 calc R . . . .
C4 C 0.5013(13) 0.7536(5) 0.3728(10) 0.043(4) Uani 1 1 d . . . . .
H4 H 0.5163 0.7715 0.3154 0.065 Uiso 1 1 calc R . . . .
C5 C 0.4922(10) 0.7831(4) 0.4580(9) 0.026(3) Uani 1 1 d . . . . .
H5 H 0.5016 0.8205 0.4583 0.039 Uiso 1 1 calc R . . . .
C6 C 0.4688(9) 0.7567(4) 0.5441(8) 0.021(2) Uani 1 1 d . . . . .
C7 C 0.4535(9) 0.7004(4) 0.5423(8) 0.018(2) Uani 1 1 d . . . . .
H7 H 0.4371 0.6825 0.5993 0.027 Uiso 1 1 calc R . . . .
C8 C 0.4599(9) 0.7885(4) 0.6383(8) 0.019(2) Uani 1 1 d . . . . .
C9 C 0.4921(9) 0.7678(4) 0.7355(8) 0.019(2) Uani 1 1 d . . . . .
H9 H 0.5199 0.7327 0.7441 0.029 Uiso 1 1 calc R . . . .
C10 C 0.4832(9) 0.7992(4) 0.8200(8) 0.018(2) Uani 1 1 d . . . . .
C11 C 0.4417(10) 0.8525(4) 0.8023(8) 0.023(3) Uani 1 1 d . . . . .
H11 H 0.4355 0.8743 0.8579 0.035 Uiso 1 1 calc R . . . .
C12 C 0.4194(10) 0.8417(4) 0.6309(8) 0.022(3) Uani 1 1 d . . . . .
H12 H 0.3970 0.8560 0.5663 0.033 Uiso 1 1 calc R . . . .
C13 C 0.5168(9) 0.7790(4) 0.9232(8) 0.017(2) Uani 1 1 d . . . . .
C14 C 0.5045(9) 0.7247(4) 0.9446(8) 0.020(2) Uani 1 1 d . . . . .
H14 H 0.4763 0.7010 0.8925 0.030 Uiso 1 1 calc R . . . .
C15 C 0.5336(8) 0.7051(4) 1.0426(8) 0.013(2) Uani 1 1 d . . . . .
C16 C 0.5807(10) 0.7395(4) 1.1219(9) 0.029(3) Uani 1 1 d . . . . .
H16 H 0.6017 0.7261 1.1873 0.044 Uiso 1 1 calc R . . . .
C17 C 0.5955(10) 0.7942(4) 1.1008(9) 0.029(3) Uani 1 1 d . . . . .
H17 H 0.6276 0.8174 1.1525 0.043 Uiso 1 1 calc R . . . .
C18 C 0.5630(10) 0.8143(4) 1.0042(8) 0.024(3) Uani 1 1 d . . . . .
H18 H 0.5713 0.8511 0.9917 0.037 Uiso 1 1 calc R . . . .
C19 C 0.5063(8) 0.6471(4) 1.0622(8) 0.017(2) Uani 1 1 d . . . . .
C20 C 0.3042(8) 0.4553(4) 1.0647(8) 0.014(2) Uani 1 1 d . . . . .
C21 C 0.2351(8) 0.4041(4) 1.0494(8) 0.016(2) Uani 1 1 d . . . . .
C22 C 0.1760(9) 0.3916(4) 0.9533(8) 0.021(2) Uani 1 1 d . . . . .
H22 H 0.1726 0.4165 0.9008 0.031 Uiso 1 1 calc R . . . .
C23 C 0.1236(9) 0.3427(5) 0.9368(8) 0.025(3) Uani 1 1 d . . . . .
H23 H 0.0827 0.3351 0.8731 0.037 Uiso 1 1 calc R . . . .
C24 C 0.1298(9) 0.3045(5) 1.0122(9) 0.027(3) Uani 1 1 d . . . . .
H24 H 0.0957 0.2708 0.9988 0.041 Uiso 1 1 calc R . . . .
C25 C 0.1878(9) 0.3162(4) 1.1095(9) 0.021(2) Uani 1 1 d . . . . .
C26 C 0.2396(9) 0.3667(4) 1.1280(8) 0.017(2) Uani 1 1 d . . . . .
H26 H 0.2770 0.3753 1.1926 0.025 Uiso 1 1 calc R . . . .
C27 C 0.2037(9) 0.2754(4) 1.1898(9) 0.022(3) Uani 1 1 d . . . . .
C28 C 0.1971(9) 0.2885(4) 1.2897(8) 0.019(2) Uani 1 1 d . . . . .
H28 H 0.1791 0.3238 1.3056 0.029 Uiso 1 1 calc R . . . .
C29 C 0.2169(9) 0.2499(4) 1.3665(9) 0.025(3) Uani 1 1 d . . . . .
C30 C 0.2457(11) 0.1982(5) 1.3347(11) 0.035(3) Uani 1 1 d . . . . .
H30 H 0.2629 0.1720 1.3849 0.053 Uiso 1 1 calc R . . . .
C31 C 0.2292(10) 0.2207(4) 1.1706(10) 0.031(3) Uani 1 1 d . . . . .
H31 H 0.2307 0.2107 1.1038 0.047 Uiso 1 1 calc R . . . .
C32 C 0.2115(10) 0.2633(4) 1.4719(9) 0.024(3) Uani 1 1 d . . . . .
C33 C 0.1792(11) 0.2253(5) 1.5376(9) 0.033(3) Uani 1 1 d . . . . .
H33 H 0.1641 0.1900 1.5147 0.050 Uiso 1 1 calc R . . . .
C34 C 0.1686(11) 0.2383(5) 1.6380(10) 0.035(3) Uani 1 1 d . . . . .
H34 H 0.1420 0.2129 1.6795 0.052 Uiso 1 1 calc R . . . .
C35 C 0.1982(10) 0.2893(5) 1.6732(9) 0.030(3) Uani 1 1 d . . . . .
H35 H 0.1938 0.2982 1.7400 0.046 Uiso 1 1 calc R . . . .
C36 C 0.2353(9) 0.3286(4) 1.6099(8) 0.022(2) Uani 1 1 d . . . . .
C37 C 0.2412(9) 0.3152(4) 1.5104(8) 0.022(2) Uani 1 1 d . . . . .
H37 H 0.2652 0.3411 1.4682 0.033 Uiso 1 1 calc R . . . .
C38 C 0.2731(8) 0.3841(4) 1.6487(8) 0.017(2) Uani 1 1 d . . . . .
C39 C 0.5950(8) 0.4987(4) 1.0182(7) 0.018(2) Uani 1 1 d . . . . .
C40 C 0.7099(8) 0.4723(4) 1.0306(8) 0.017(2) Uani 1 1 d . . . . .
C41 C 0.7596(9) 0.4613(5) 0.9480(8) 0.030(3) Uani 1 1 d . . . . .
H41 H 0.7222 0.4687 0.8830 0.045 Uiso 1 1 calc R . . . .
C42 C 0.8679(10) 0.4386(5) 0.9626(9) 0.037(3) Uani 1 1 d . . . . .
H42 H 0.9016 0.4292 0.9073 0.055 Uiso 1 1 calc R . . . .
C43 C 0.9232(9) 0.4304(5) 1.0591(8) 0.029(3) Uani 1 1 d . . . . .
H43 H 0.9961 0.4169 1.0681 0.044 Uiso 1 1 calc R . . . .
C44 C 0.8757(8) 0.4413(4) 1.1433(8) 0.017(2) Uani 1 1 d . . . . .
C45 C 0.7655(8) 0.4619(4) 1.1281(7) 0.018(2) Uani 1 1 d . . . . .
H45 H 0.7299 0.4686 1.1834 0.027 Uiso 1 1 calc R . . . .
C46 C 0.9375(8) 0.4351(4) 1.2486(8) 0.018(2) Uani 1 1 d . . . . .
C47 C 0.8831(8) 0.4223(4) 1.3288(8) 0.018(2) Uani 1 1 d . . . . .
H47 H 0.8069 0.4140 1.3162 0.028 Uiso 1 1 calc R . . . .
C48 C 0.9405(9) 0.4215(4) 1.4280(8) 0.022(2) Uani 1 1 d . . . . .
C49 C 1.0560(9) 0.4325(4) 1.4413(8) 0.022(2) Uani 1 1 d . . . . .
H49 H 1.0965 0.4318 1.5068 0.033 Uiso 1 1 calc R . . . .
C50 C 1.0535(8) 0.4459(4) 1.2721(8) 0.019(2) Uani 1 1 d . . . . .
H50 H 1.0919 0.4549 1.2196 0.028 Uiso 1 1 calc R . . . .
C51 C 0.8821(9) 0.4101(4) 1.5153(8) 0.019(2) Uani 1 1 d . . . . .
C52 C 0.7746(8) 0.4311(4) 1.5170(8) 0.015(2) Uani 1 1 d . . . . .
H52 H 0.7390 0.4513 1.4623 0.023 Uiso 1 1 calc R . . . .
C53 C 0.7208(8) 0.4221(4) 1.5988(7) 0.015(2) Uani 1 1 d . . . . .
C54 C 0.7729(9) 0.3917(5) 1.6796(9) 0.028(3) Uani 1 1 d . . . . .
H54 H 0.7367 0.3850 1.7345 0.042 Uiso 1 1 calc R . . . .
C55 C 0.8788(11) 0.3713(6) 1.6783(10) 0.044(4) Uani 1 1 d . . . . .
H55 H 0.9138 0.3509 1.7330 0.067 Uiso 1 1 calc R . . . .
C56 C 0.9331(10) 0.3805(5) 1.5987(9) 0.035(3) Uani 1 1 d . . . . .
H56 H 1.0051 0.3668 1.6000 0.053 Uiso 1 1 calc R . . . .
C57 C 0.6059(9) 0.4449(4) 1.6004(8) 0.016(2) Uani 1 1 d . . . . .
C58 C 1.2297(8) 0.5820(4) 1.1257(8) 0.018(2) Uani 1 1 d . . . . .
C59 C 1.1078(8) 0.5895(4) 1.0995(8) 0.019(2) Uani 1 1 d . . . . .
C60 C 1.0565(9) 0.6022(5) 1.0010(8) 0.025(3) Uani 1 1 d . . . . .
H60 H 1.0990 0.6038 0.9491 0.038 Uiso 1 1 calc R . . . .
C61 C 0.9424(9) 0.6125(5) 0.9806(9) 0.032(3) Uani 1 1 d . . . . .
H61 H 0.9087 0.6218 0.9152 0.048 Uiso 1 1 calc R . . . .
C62 C 0.8780(9) 0.6092(5) 1.0573(9) 0.032(3) Uani 1 1 d . . . . .
H62 H 0.8014 0.6164 1.0425 0.049 Uiso 1 1 calc R . . . .
C63 C 0.9263(8) 0.5952(4) 1.1568(8) 0.021(2) Uani 1 1 d . . . . .
C64 C 1.0417(8) 0.5859(4) 1.1760(8) 0.019(2) Uani 1 1 d . . . . .
H64 H 1.0758 0.5770 1.2415 0.028 Uiso 1 1 calc R . . . .
C65 C 0.8566(8) 0.5877(4) 1.2377(8) 0.014(2) Uani 1 1 d . . . . .
C66 C 0.9024(8) 0.5817(4) 1.3412(8) 0.018(2) Uani 1 1 d . . . . .
H66 H 0.9796 0.5850 1.3614 0.027 Uiso 1 1 calc R . . . .
C67 C 0.8356(8) 0.5711(4) 1.4135(7) 0.013(2) Uani 1 1 d . . . . .
C68 C 0.7204(8) 0.5665(4) 1.3785(8) 0.016(2) Uani 1 1 d . . . . .
H68 H 0.6737 0.5585 1.4252 0.024 Uiso 1 1 calc R . . . .
C69 C 0.7398(8) 0.5839(4) 1.2139(8) 0.018(2) Uani 1 1 d . . . . .
H69 H 0.7065 0.5892 1.1468 0.027 Uiso 1 1 calc R . . . .
C70 C 0.8801(8) 0.5634(4) 1.5234(7) 0.017(2) Uani 1 1 d . . . . .
C71 C 0.9952(7) 0.5547(4) 1.5568(7) 0.015(2) Uani 1 1 d . . . . .
H71 H 1.0446 0.5549 1.5103 0.022 Uiso 1 1 calc R . . . .
C72 C 1.0358(7) 0.5460(4) 1.6589(7) 0.014(2) Uani 1 1 d . . . . .
C73 C 0.9632(8) 0.5446(5) 1.7292(7) 0.020(2) Uani 1 1 d . . . . .
H73 H 0.9905 0.5376 1.7972 0.030 Uiso 1 1 calc R . . . .
C74 C 0.8495(7) 0.5537(5) 1.6971(7) 0.022(2) Uani 1 1 d . . . . .
H74 H 0.8003 0.5539 1.7438 0.033 Uiso 1 1 calc R . . . .
C75 C 0.8097(8) 0.5623(4) 1.5956(7) 0.020(2) Uani 1 1 d . . . . .
H75 H 0.7331 0.5675 1.5749 0.031 Uiso 1 1 calc R . . . .
C76 C 1.1602(8) 0.5377(4) 1.6953(8) 0.018(2) Uani 1 1 d . . . . .
C77 C 0.5429(9) 0.5840(4) 0.7478(8) 0.022(3) Uani 1 1 d . . . . .
C78 C 0.2400(10) 0.6599(5) 0.7702(11) 0.039(3) Uani 1 1 d . . . . .
H78 H 0.2735 0.6445 0.7192 0.058 Uiso 1 1 calc R . . . .
C79 C 0.1072(16) 0.7239(8) 0.8237(19) 0.089(7) Uani 1 1 d . . . . .
H79A H 0.0305 0.7335 0.7956 0.134 Uiso 1 1 calc R . . . .
H79B H 0.1048 0.6978 0.8777 0.134 Uiso 1 1 calc R . . . .
C80 C 0.165(2) 0.7715(11) 0.8656(19) 0.131(9) Uani 1 1 d . . . . .
H80A H 0.1931 0.7910 0.8131 0.196 Uiso 1 1 calc GR . . . .
H80B H 0.2263 0.7612 0.9172 0.196 Uiso 1 1 calc GR . . . .
H80C H 0.1139 0.7942 0.8946 0.196 Uiso 1 1 calc GR . . . .
C81 C 0.1125(19) 0.7056(9) 0.6336(16) 0.107(8) Uani 1 1 d . . . . .
H81A H 0.1523 0.6822 0.5934 0.160 Uiso 1 1 calc R . . . .
H81B H 0.0346 0.6942 0.6229 0.160 Uiso 1 1 calc R . . . .
C82 C 0.1176(17) 0.7600(7) 0.5974(16) 0.098(7) Uani 1 1 d . . . . .
H82A H 0.1095 0.7598 0.5248 0.147 Uiso 1 1 calc GR . . . .
H82B H 0.1886 0.7758 0.6254 0.147 Uiso 1 1 calc GR . . . .
H82C H 0.0581 0.7810 0.6176 0.147 Uiso 1 1 calc GR . . . .
O23 O -0.0271(13) 0.7280(7) 1.1928(13) 0.125(6) Uani 1 1 d . . . . .
N6 N 0.1666(15) 0.7274(7) 1.2035(14) 0.090(5) Uani 1 1 d . . . . .
C83 C 0.0595(16) 0.7242(8) 1.149(2) 0.093(7) Uani 1 1 d . . . . .
HJ H 0.0498 0.7193 1.0793 0.140 Uiso 1 1 calc R . . . .
C84 C 0.187(2) 0.7337(9) 1.3152(17) 0.104(8) Uani 1 1 d . . . . .
HC H 0.1333 0.7592 1.3350 0.156 Uiso 1 1 calc R . . . .
HD H 0.2618 0.7480 1.3374 0.156 Uiso 1 1 calc R . . . .
C85 C 0.174(2) 0.6767(10) 1.368(2) 0.125(9) Uani 1 1 d . . . . .
HG H 0.1004 0.6626 1.3455 0.188 Uiso 1 1 calc GR . . . .
HH H 0.1864 0.6812 1.4401 0.188 Uiso 1 1 calc GR . . . .
HI H 0.2291 0.6518 1.3498 0.188 Uiso 1 1 calc GR . . . .
C86 C 0.259(2) 0.7227(9) 1.142(2) 0.133(11) Uani 1 1 d . . . . .
HE H 0.2326 0.7074 1.0761 0.200 Uiso 1 1 calc R . . . .
HF H 0.3205 0.7006 1.1769 0.200 Uiso 1 1 calc R . . . .
C87 C 0.2968(19) 0.7830(8) 1.1341(18) 0.110(8) Uani 1 1 d . . . . .
H H 0.2444 0.8013 1.0833 0.164 Uiso 1 1 calc GR . . . .
HA H 0.3702 0.7841 1.1156 0.164 Uiso 1 1 calc GR . . . .
HB H 0.2986 0.8008 1.1982 0.164 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
Sm1 O1 2.424(7) . ?
Sm1 O7 2.420(7) 1_554 ?
Sm1 O11 2.460(7) 1_554 ?
Sm1 O12 2.518(7) 1_554 ?
Sm1 O15 2.373(6) 1_454 ?
Sm1 O17 2.494(7) . ?
Sm1 O18 2.735(7) . ?
Sm1 O19 2.519(7) . ?
Sm1 O20 2.441(7) . ?
Sm1 C57 2.858(10) 1_554 ?
Sm1 C77 3.007(11) . ?
Sm2 O3 2.332(7) . ?
Sm2 O5 2.291(7) . ?
Sm2 O9 2.446(7) . ?
Sm2 O13 2.457(7) 1_455 ?
Sm2 O16 2.354(6) 1_454 ?
Sm2 O17 2.567(7) . ?
Sm2 O18 2.383(7) . ?
Sm2 O22 2.500(7) . ?
Sm3 O2 2.338(7) 1_556 ?
Sm3 O4 2.357(7) . ?
Sm3 O6 2.437(7) . ?
Sm3 O10 2.306(7) . ?
Sm3 O13 2.781(7) 1_455 ?
Sm3 O14 2.386(7) 1_455 ?
Sm3 O21 2.381(7) . ?
Sm3 N4 2.665(8) . ?
Sm3 C58 2.958(10) 1_455 ?
O1 C1 1.237(13) . ?
O2 Sm3 2.338(7) 1_554 ?
O2 C1 1.257(12) . ?
O3 C19 1.256(12) . ?
O4 C19 1.257(12) . ?
O5 C20 1.244(12) . ?
O6 C20 1.266(12) . ?
O7 Sm1 2.420(7) 1_556 ?
O7 C38 1.254(12) . ?
O8 C38 1.292(13) . ?
O9 C39 1.269(11) . ?
O10 C39 1.250(11) . ?
O11 Sm1 2.461(7) 1_556 ?
O11 C57 1.289(12) . ?
O12 Sm1 2.518(7) 1_556 ?
O12 C57 1.251(12) . ?
O13 Sm2 2.457(7) 1_655 ?
O13 Sm3 2.781(7) 1_655 ?
O13 C58 1.264(12) . ?
O14 Sm3 2.386(7) 1_655 ?
O14 C58 1.274(12) . ?
O15 Sm1 2.373(6) 1_656 ?
O15 C76 1.237(12) . ?
O16 Sm2 2.354(6) 1_656 ?
O16 C76 1.258(12) . ?
O18 C77 1.287(12) . ?
O19 C77 1.221(13) . ?
O20 H20A 0.76(13) . ?
O20 H20B 0.83(12) . ?
O21 H21A 0.9009 . ?
O21 H21B 0.8992 . ?
O22 C78 1.211(15) . ?
N1 C11 1.341(13) . ?
N1 C12 1.323(13) . ?
N2 C30 1.321(16) . ?
N2 C31 1.319(15) . ?
N3 C49 1.322(14) . ?
N3 C50 1.330(13) . ?
N4 C68 1.341(12) . ?
N4 C69 1.326(13) . ?
N5 C78 1.344(16) . ?
N5 C79 1.49(2) . ?
N5 C81 1.49(2) . ?
C1 C2 1.500(14) . ?
C2 C3 1.385(15) . ?
C2 C7 1.394(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(15) . ?
C6 C7 1.401(14) . ?
C6 C8 1.502(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(14) . ?
C8 C12 1.399(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(14) . ?
C10 C11 1.412(14) . ?
C10 C13 1.461(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.381(14) . ?
C13 C18 1.430(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(14) . ?
C15 C16 1.403(14) . ?
C15 C19 1.499(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.396(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(15) . ?
C18 H18 0.9300 . ?
C20 C21 1.508(14) . ?
C21 C22 1.398(14) . ?
C21 C26 1.393(14) . ?
C22 H22 0.9300 . ?
C22 C23 1.362(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(16) . ?
C24 H24 0.9300 . ?
C24 C25 1.402(15) . ?
C25 C26 1.396(14) . ?
C25 C27 1.461(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(15) . ?
C27 C31 1.416(15) . ?
C28 H28 0.9300 . ?
C28 C29 1.392(15) . ?
C29 C30 1.405(16) . ?
C29 C32 1.460(16) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.384(16) . ?
C32 C37 1.404(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.407(17) . ?
C34 H34 0.9300 . ?
C34 C35 1.369(16) . ?
C35 H35 0.9300 . ?
C35 C36 1.408(15) . ?
C36 C37 1.384(15) . ?
C36 C38 1.506(14) . ?
C37 H37 0.9300 . ?
C39 C40 1.517(14) . ?
C40 C41 1.369(15) . ?
C40 C45 1.389(13) . ?
C41 H41 0.9300 . ?
C41 C42 1.406(15) . ?
C42 H42 0.9300 . ?
C42 C43 1.366(15) . ?
C43 H43 0.9300 . ?
C43 C44 1.371(14) . ?
C44 C45 1.408(14) . ?
C44 C46 1.490(14) . ?
C45 H45 0.9300 . ?
C46 C47 1.383(14) . ?
C46 C50 1.410(14) . ?
C47 H47 0.9300 . ?
C47 C48 1.392(14) . ?
C48 C49 1.402(14) . ?
C48 C51 1.488(15) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.401(14) . ?
C51 C56 1.388(15) . ?
C52 H52 0.9300 . ?
C52 C53 1.378(14) . ?
C53 C54 1.378(14) . ?
C53 C57 1.501(13) . ?
C54 H54 0.9300 . ?
C54 C55 1.376(16) . ?
C55 H55 0.9300 . ?
C55 C56 1.359(17) . ?
C56 H56 0.9300 . ?
C57 Sm1 2.858(10) 1_556 ?
C58 Sm3 2.958(10) 1_655 ?
C58 C59 1.467(13) . ?
C59 C60 1.397(14) . ?
C59 C64 1.401(14) . ?
C60 H60 0.9300 . ?
C60 C61 1.382(14) . ?
C61 H61 0.9300 . ?
C61 C62 1.389(15) . ?
C62 H62 0.9300 . ?
C62 C63 1.406(14) . ?
C63 C64 1.393(14) . ?
C63 C65 1.487(14) . ?
C64 H64 0.9300 . ?
C65 C66 1.412(14) . ?
C65 C69 1.397(13) . ?
C66 H66 0.9300 . ?
C66 C67 1.383(14) . ?
C67 C68 1.397(13) . ?
C67 C70 1.492(13) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 C71 1.404(12) . ?
C70 C75 1.389(13) . ?
C71 H71 0.9300 . ?
C71 C72 1.389(12) . ?
C72 C73 1.389(12) . ?
C72 C76 1.514(12) . ?
C73 H73 0.9300 . ?
C73 C74 1.387(13) . ?
C74 H74 0.9300 . ?
C74 C75 1.379(13) . ?
C75 H75 0.9300 . ?
C78 H78 0.9300 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.43(3) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.43(2) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
O23 C83 1.28(2) . ?
N6 C83 1.38(2) . ?
N6 C84 1.48(3) . ?
N6 C86 1.50(2) . ?
C83 HJ 0.9300 . ?
C84 HC 0.9700 . ?
C84 HD 0.9700 . ?
C84 C85 1.59(3) . ?
C85 HG 0.9600 . ?
C85 HH 0.9600 . ?
C85 HI 0.9600 . ?
C86 HE 0.9700 . ?
C86 HF 0.9700 . ?
C86 C87 1.56(3) . ?
C87 H 0.9600 . ?
C87 HA 0.9600 . ?
C87 HB 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O11 88.3(2) . 1_554 ?
O1 Sm1 O12 130.8(3) . 1_554 ?
O1 Sm1 O17 135.1(2) . . ?
O1 Sm1 O18 72.3(2) . . ?
O1 Sm1 O19 70.4(3) . . ?
O1 Sm1 O20 71.7(3) . . ?
O1 Sm1 C57 109.4(3) . 1_554 ?
O1 Sm1 C77 69.3(3) . . ?
O7 Sm1 O1 141.6(2) 1_554 . ?
O7 Sm1 O11 92.5(3) 1_554 1_554 ?
O7 Sm1 O12 76.2(2) 1_554 1_554 ?
O7 Sm1 O17 74.8(2) 1_554 . ?
O7 Sm1 O18 136.0(2) 1_554 . ?
O7 Sm1 O19 145.6(3) 1_554 . ?
O7 Sm1 O20 71.2(3) 1_554 . ?
O7 Sm1 C57 85.7(3) 1_554 1_554 ?
O7 Sm1 C77 148.3(3) 1_554 . ?
O11 Sm1 O12 52.5(2) 1_554 1_554 ?
O11 Sm1 O17 122.0(2) 1_554 . ?
O11 Sm1 O18 121.3(2) 1_554 . ?
O11 Sm1 O19 72.5(2) 1_554 . ?
O11 Sm1 C57 26.7(3) 1_554 1_554 ?
O11 Sm1 C77 96.0(3) 1_554 . ?
O12 Sm1 O18 101.4(2) 1_554 . ?
O12 Sm1 O19 70.1(3) 1_554 . ?
O12 Sm1 C57 25.9(3) 1_554 1_554 ?
O12 Sm1 C77 84.9(3) 1_554 . ?
O15 Sm1 O1 84.1(2) 1_454 . ?
O15 Sm1 O7 81.2(2) 1_454 1_554 ?
O15 Sm1 O11 158.3(2) 1_454 1_554 ?
O15 Sm1 O12 143.1(2) 1_454 1_554 ?
O15 Sm1 O17 76.5(2) 1_454 . ?
O15 Sm1 O18 75.5(2) 1_454 . ?
O15 Sm1 O19 123.1(2) 1_454 . ?
O15 Sm1 O20 81.5(3) 1_454 . ?
O15 Sm1 C57 166.0(3) 1_454 1_554 ?
O15 Sm1 C77 100.2(3) 1_454 . ?
O17 Sm1 O12 69.6(2) . 1_554 ?
O17 Sm1 O18 63.8(2) . . ?
O17 Sm1 O19 86.9(2) . . ?
O17 Sm1 C57 95.3(3) . 1_554 ?
O17 Sm1 C77 74.8(3) . . ?
O18 Sm1 C57 111.4(2) . 1_554 ?
O18 Sm1 C77 25.3(2) . . ?
O19 Sm1 O18 48.8(2) . . ?
O19 Sm1 C57 66.9(3) . 1_554 ?
O19 Sm1 C77 23.5(3) . . ?
O20 Sm1 O11 76.8(3) . 1_554 ?
O20 Sm1 O12 117.2(3) . 1_554 ?
O20 Sm1 O17 141.8(3) . . ?
O20 Sm1 O18 138.8(2) . . ?
O20 Sm1 O19 131.3(3) . . ?
O20 Sm1 C57 99.0(3) . 1_554 ?
O20 Sm1 C77 140.6(3) . . ?
C57 Sm1 C77 88.3(3) 1_554 . ?
O3 Sm2 O9 72.7(2) . . ?
O3 Sm2 O13 74.0(2) . 1_455 ?
O3 Sm2 O16 149.3(2) . 1_454 ?
O3 Sm2 O17 130.4(2) . . ?
O3 Sm2 O18 83.8(2) . . ?
O3 Sm2 O22 77.4(3) . . ?
O5 Sm2 O3 118.0(3) . . ?
O5 Sm2 O9 78.4(3) . . ?
O5 Sm2 O13 70.3(2) . 1_455 ?
O5 Sm2 O16 87.3(3) . 1_454 ?
O5 Sm2 O17 73.3(2) . . ?
O5 Sm2 O18 140.7(3) . . ?
O5 Sm2 O22 137.5(3) . . ?
O9 Sm2 O13 114.7(2) . 1_455 ?
O9 Sm2 O17 62.3(2) . . ?
O9 Sm2 O22 142.1(3) . . ?
O13 Sm2 O17 143.2(2) 1_455 . ?
O13 Sm2 O22 77.8(3) 1_455 . ?
O16 Sm2 O9 133.1(2) 1_454 . ?
O16 Sm2 O13 101.4(2) 1_454 1_455 ?
O16 Sm2 O17 70.8(2) 1_454 . ?
O16 Sm2 O18 86.4(2) 1_454 . ?
O16 Sm2 O22 72.0(3) 1_454 . ?
O18 Sm2 O9 77.9(2) . . ?
O18 Sm2 O13 148.8(2) . 1_455 ?
O18 Sm2 O17 68.0(2) . . ?
O18 Sm2 O22 76.1(3) . . ?
O22 Sm2 O17 129.0(3) . . ?
O2 Sm3 O4 90.7(2) 1_556 . ?
O2 Sm3 O6 121.0(3) 1_556 . ?
O2 Sm3 O13 117.8(2) 1_556 1_455 ?
O2 Sm3 O14 73.0(2) 1_556 1_455 ?
O2 Sm3 O21 77.4(2) 1_556 . ?
O2 Sm3 N4 75.8(3) 1_556 . ?
O2 Sm3 C58 96.2(3) 1_556 1_455 ?
O4 Sm3 O6 137.3(2) . . ?
O4 Sm3 O13 70.2(2) . 1_455 ?
O4 Sm3 O14 90.4(3) . 1_455 ?
O4 Sm3 O21 141.1(2) . . ?
O4 Sm3 N4 69.2(2) . . ?
O4 Sm3 C58 81.5(3) . 1_455 ?
O6 Sm3 O13 69.8(2) . 1_455 ?
O6 Sm3 N4 141.2(3) . . ?
O6 Sm3 C58 68.3(3) . 1_455 ?
O10 Sm3 O2 150.6(2) . 1_556 ?
O10 Sm3 O4 87.5(3) . . ?
O10 Sm3 O6 77.6(2) . . ?
O10 Sm3 O13 89.1(2) . 1_455 ?
O10 Sm3 O14 136.4(2) . 1_455 ?
O10 Sm3 O21 85.7(2) . . ?
O10 Sm3 N4 76.2(2) . . ?
O10 Sm3 C58 112.6(3) . 1_455 ?
O13 Sm3 C58 25.2(2) 1_455 1_455 ?
O14 Sm3 O6 74.8(3) 1_455 . ?
O14 Sm3 O13 49.8(2) 1_455 1_455 ?
O14 Sm3 N4 142.2(3) 1_455 . ?
O14 Sm3 C58 24.7(3) 1_455 1_455 ?
O21 Sm3 O6 78.0(3) . . ?
O21 Sm3 O13 147.7(2) . 1_455 ?
O21 Sm3 O14 120.0(3) . 1_455 ?
O21 Sm3 N4 72.0(3) . . ?
O21 Sm3 C58 136.0(3) . 1_455 ?
N4 Sm3 O13 137.2(2) . 1_455 ?
N4 Sm3 C58 149.3(3) . 1_455 ?
C1 O1 Sm1 140.9(7) . . ?
C1 O2 Sm3 168.1(7) . 1_554 ?
C19 O3 Sm2 141.4(7) . . ?
C19 O4 Sm3 129.1(7) . . ?
C20 O5 Sm2 149.5(7) . . ?
C20 O6 Sm3 129.5(6) . . ?
C38 O7 Sm1 135.6(7) . 1_556 ?
C39 O9 Sm2 121.0(6) . . ?
C39 O10 Sm3 164.6(7) . . ?
C57 O11 Sm1 94.1(6) . 1_556 ?
C57 O12 Sm1 92.4(6) . 1_556 ?
Sm2 O13 Sm3 104.8(2) 1_655 1_655 ?
C58 O13 Sm2 161.6(7) . 1_655 ?
C58 O13 Sm3 85.3(6) . 1_655 ?
C58 O14 Sm3 103.7(6) . 1_655 ?
C76 O15 Sm1 141.6(6) . 1_656 ?
C76 O16 Sm2 138.0(7) . 1_656 ?
Sm1 O17 Sm2 112.3(3) . . ?
Sm2 O18 Sm1 110.2(3) . . ?
C77 O18 Sm1 89.2(6) . . ?
C77 O18 Sm2 127.2(7) . . ?
C77 O19 Sm1 101.3(7) . . ?
Sm1 O20 H20A 115(10) . . ?
Sm1 O20 H20B 136(9) . . ?
H20A O20 H20B 96(10) . . ?
Sm3 O21 H21A 112.0 . . ?
Sm3 O21 H21B 111.4 . . ?
H21A O21 H21B 107.0 . . ?
C78 O22 Sm2 124.6(9) . . ?
C12 N1 C11 117.8(9) . . ?
C31 N2 C30 116.1(11) . . ?
C49 N3 C50 118.9(9) . . ?
C68 N4 Sm3 121.7(7) . . ?
C69 N4 Sm3 118.7(6) . . ?
C69 N4 C68 118.6(9) . . ?
C78 N5 C79 118.5(14) . . ?
C78 N5 C81 120.0(17) . . ?
C79 N5 C81 120.5(15) . . ?
O1 C1 O2 123.6(10) . . ?
O1 C1 C2 117.1(9) . . ?
O2 C1 C2 119.3(10) . . ?
C3 C2 C1 120.3(10) . . ?
C3 C2 C7 119.9(9) . . ?
C7 C2 C1 119.7(9) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(11) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(11) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(10) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 119.6(10) . . ?
C5 C6 C8 120.3(9) . . ?
C7 C6 C8 120.2(10) . . ?
C2 C7 C6 119.7(9) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C6 123.1(9) . . ?
C9 C8 C12 116.7(9) . . ?
C12 C8 C6 120.1(10) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(9) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 117.1(10) . . ?
C9 C10 C13 122.1(10) . . ?
C11 C10 C13 120.8(10) . . ?
N1 C11 C10 123.1(10) . . ?
N1 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
N1 C12 C8 124.6(10) . . ?
N1 C12 H12 117.7 . . ?
C8 C12 H12 117.7 . . ?
C14 C13 C10 120.3(9) . . ?
C14 C13 C18 118.3(10) . . ?
C18 C13 C10 121.4(9) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(10) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 120.7(9) . . ?
C14 C15 C19 118.0(9) . . ?
C16 C15 C19 121.2(9) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(11) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(10) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(10) . . ?
C17 C18 H18 119.8 . . ?
O3 C19 O4 124.5(9) . . ?
O3 C19 C15 117.1(9) . . ?
O4 C19 C15 118.3(9) . . ?
O5 C20 O6 126.2(9) . . ?
O5 C20 C21 115.5(9) . . ?
O6 C20 C21 118.2(9) . . ?
C22 C21 C20 119.8(9) . . ?
C26 C21 C20 120.1(9) . . ?
C26 C21 C22 119.8(10) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(10) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.3(10) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(10) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C27 121.6(10) . . ?
C26 C25 C24 119.3(10) . . ?
C26 C25 C27 118.9(10) . . ?
C21 C26 C25 119.7(10) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C25 121.7(9) . . ?
C28 C27 C31 116.3(10) . . ?
C31 C27 C25 122.0(10) . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.5(10) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C30 114.6(11) . . ?
C28 C29 C32 122.0(10) . . ?
C30 C29 C32 123.4(11) . . ?
N2 C30 C29 126.8(12) . . ?
N2 C30 H30 116.6 . . ?
C29 C30 H30 116.6 . . ?
N2 C31 C27 124.5(12) . . ?
N2 C31 H31 117.7 . . ?
C27 C31 H31 117.7 . . ?
C33 C32 C29 121.5(10) . . ?
C33 C32 C37 117.7(11) . . ?
C37 C32 C29 120.7(10) . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.1(11) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.6(11) . . ?
C35 C34 H34 120.7 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.0(11) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C38 121.7(10) . . ?
C37 C36 C35 119.1(10) . . ?
C37 C36 C38 119.2(10) . . ?
C32 C37 H37 119.3 . . ?
C36 C37 C32 121.3(10) . . ?
C36 C37 H37 119.3 . . ?
O7 C38 O8 125.3(9) . . ?
O7 C38 C36 119.4(10) . . ?
O8 C38 C36 115.4(9) . . ?
O9 C39 C40 118.6(8) . . ?
O10 C39 O9 123.3(9) . . ?
O10 C39 C40 118.1(9) . . ?
C41 C40 C39 120.8(9) . . ?
C41 C40 C45 120.8(9) . . ?
C45 C40 C39 118.3(9) . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.3(10) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.2(11) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 118.6 . . ?
C42 C43 C44 122.8(10) . . ?
C44 C43 H43 118.6 . . ?
C43 C44 C45 117.7(9) . . ?
C43 C44 C46 123.0(9) . . ?
C45 C44 C46 119.1(9) . . ?
C40 C45 C44 120.1(9) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C44 122.0(9) . . ?
C47 C46 C50 116.9(10) . . ?
C50 C46 C44 121.0(10) . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.1(10) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C49 116.6(10) . . ?
C47 C48 C51 121.6(9) . . ?
C49 C48 C51 121.8(10) . . ?
N3 C49 C48 123.6(10) . . ?
N3 C49 H49 118.2 . . ?
C48 C49 H49 118.2 . . ?
N3 C50 C46 122.9(10) . . ?
N3 C50 H50 118.6 . . ?
C46 C50 H50 118.6 . . ?
C52 C51 C48 120.2(9) . . ?
C56 C51 C48 121.7(10) . . ?
C56 C51 C52 118.0(10) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.9(9) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 C57 120.6(9) . . ?
C54 C53 C52 119.7(10) . . ?
C54 C53 C57 119.7(9) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.5(11) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.2(12) . . ?
C56 C55 H55 119.4 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.7(11) . . ?
C55 C56 H56 119.7 . . ?
O11 C57 Sm1 59.2(5) . 1_556 ?
O11 C57 C53 119.2(9) . . ?
O12 C57 Sm1 61.7(5) . 1_556 ?
O12 C57 O11 120.3(9) . . ?
O12 C57 C53 120.5(9) . . ?
C53 C57 Sm1 171.2(7) . 1_556 ?
O13 C58 Sm3 69.5(5) . 1_655 ?
O13 C58 O14 120.5(9) . . ?
O13 C58 C59 121.3(10) . . ?
O14 C58 Sm3 51.6(5) . 1_655 ?
O14 C58 C59 118.2(9) . . ?
C59 C58 Sm3 165.9(7) . 1_655 ?
C60 C59 C58 121.6(9) . . ?
C60 C59 C64 119.1(9) . . ?
C64 C59 C58 119.2(9) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0(10) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.3(11) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 119.3 . . ?
C61 C62 C63 121.3(10) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 C65 121.6(9) . . ?
C64 C63 C62 117.4(10) . . ?
C64 C63 C65 121.0(9) . . ?
C59 C64 H64 119.0 . . ?
C63 C64 C59 121.9(10) . . ?
C63 C64 H64 119.0 . . ?
C66 C65 C63 123.4(9) . . ?
C69 C65 C63 120.9(9) . . ?
C69 C65 C66 115.6(10) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 C65 121.8(9) . . ?
C67 C66 H66 119.1 . . ?
C66 C67 C68 116.4(9) . . ?
C66 C67 C70 123.8(9) . . ?
C68 C67 C70 119.8(9) . . ?
N4 C68 C67 123.5(9) . . ?
N4 C68 H68 118.2 . . ?
C67 C68 H68 118.2 . . ?
N4 C69 C65 124.0(9) . . ?
N4 C69 H69 118.0 . . ?
C65 C69 H69 118.0 . . ?
C71 C70 C67 120.6(9) . . ?
C75 C70 C67 121.7(8) . . ?
C75 C70 C71 117.6(9) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.4(9) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 C76 120.5(8) . . ?
C73 C72 C71 120.6(8) . . ?
C73 C72 C76 118.8(8) . . ?
C72 C73 H73 120.3 . . ?
C74 C73 C72 119.3(9) . . ?
C74 C73 H73 120.3 . . ?
C73 C74 H74 120.2 . . ?
C75 C74 C73 119.7(9) . . ?
C75 C74 H74 120.2 . . ?
C70 C75 H75 118.9 . . ?
C74 C75 C70 122.3(9) . . ?
C74 C75 H75 118.9 . . ?
O15 C76 O16 125.4(9) . . ?
O15 C76 C72 117.5(9) . . ?
O16 C76 C72 117.1(9) . . ?
O18 C77 Sm1 65.4(6) . . ?
O19 C77 Sm1 55.2(5) . . ?
O19 C77 O18 120.7(10) . . ?
O22 C78 N5 125.0(15) . . ?
O22 C78 H78 117.5 . . ?
N5 C78 H78 117.5 . . ?
N5 C79 H79A 108.9 . . ?
N5 C79 H79B 108.9 . . ?
H79A C79 H79B 107.7 . . ?
C80 C79 N5 113.4(18) . . ?
C80 C79 H79A 108.9 . . ?
C80 C79 H79B 108.9 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N5 C81 H81A 108.5 . . ?
N5 C81 H81B 108.5 . . ?
H81A C81 H81B 107.5 . . ?
C82 C81 N5 115(2) . . ?
C82 C81 H81A 108.5 . . ?
C82 C81 H81B 108.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C83 N6 C84 122(2) . . ?
C83 N6 C86 115(2) . . ?
C84 N6 C86 123(2) . . ?
O23 C83 N6 121(2) . . ?
O23 C83 HJ 119.3 . . ?
N6 C83 HJ 119.3 . . ?
N6 C84 HC 109.7 . . ?
N6 C84 HD 109.7 . . ?
N6 C84 C85 110.0(18) . . ?
HC C84 HD 108.2 . . ?
C85 C84 HC 109.7 . . ?
C85 C84 HD 109.7 . . ?
C84 C85 HG 109.5 . . ?
C84 C85 HH 109.5 . . ?
C84 C85 HI 109.5 . . ?
HG C85 HH 109.5 . . ?
HG C85 HI 109.5 . . ?
HH C85 HI 109.5 . . ?
N6 C86 HE 111.3 . . ?
N6 C86 HF 111.3 . . ?
N6 C86 C87 102.5(17) . . ?
HE C86 HF 109.2 . . ?
C87 C86 HE 111.3 . . ?
C87 C86 HF 111.3 . . ?
C86 C87 H 109.5 . . ?
C86 C87 HA 109.5 . . ?
C86 C87 HB 109.5 . . ?
H C87 HA 109.5 . . ?
H C87 HB 109.5 . . ?
HA C87 HB 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
Sm1 O1 C1 O2 21.5(18) . . . . ?
Sm1 O1 C1 C2 -158.4(7) . . . . ?
Sm1 O7 C38 O8 6.8(17) 1_556 . . . ?
Sm1 O7 C38 C36 -171.1(7) 1_556 . . . ?
Sm1 O11 C57 O12 8.8(10) 1_556 . . . ?
Sm1 O11 C57 C53 -170.0(8) 1_556 . . . ?
Sm1 O12 C57 O11 -8.6(10) 1_556 . . . ?
Sm1 O12 C57 C53 170.2(8) 1_556 . . . ?
Sm1 O15 C76 O16 15.6(18) 1_656 . . . ?
Sm1 O15 C76 C72 -166.4(7) 1_656 . . . ?
Sm1 O18 C77 O19 -0.3(11) . . . . ?
Sm1 O19 C77 O18 0.3(12) . . . . ?
Sm2 O3 C19 O4 57.4(16) . . . . ?
Sm2 O3 C19 C15 -125.6(9) . . . . ?
Sm2 O5 C20 O6 -30(2) . . . . ?
Sm2 O5 C20 C21 153.0(10) . . . . ?
Sm2 O9 C39 O10 1.8(14) . . . . ?
Sm2 O9 C39 C40 -177.9(7) . . . . ?
Sm2 O13 C58 Sm3 124(2) 1_655 . . 1_655 ?
Sm2 O13 C58 O14 132.7(18) 1_655 . . . ?
Sm2 O13 C58 C59 -46(3) 1_655 . . . ?
Sm2 O16 C76 O15 20.2(17) 1_656 . . . ?
Sm2 O16 C76 C72 -157.8(7) 1_656 . . . ?
Sm2 O18 C77 Sm1 115.1(7) . . . . ?
Sm2 O18 C77 O19 114.8(11) . . . . ?
Sm2 O22 C78 N5 156.7(11) . . . . ?
Sm3 O2 C1 O1 122(3) 1_554 . . . ?
Sm3 O2 C1 C2 -59(4) 1_554 . . . ?
Sm3 O4 C19 O3 -5.0(15) . . . . ?
Sm3 O4 C19 C15 178.0(6) . . . . ?
Sm3 O6 C20 O5 1.0(16) . . . . ?
Sm3 O6 C20 C21 177.6(6) . . . . ?
Sm3 O10 C39 O9 -32(3) . . . . ?
Sm3 O10 C39 C40 147(2) . . . . ?
Sm3 O13 C58 O14 8.5(10) 1_655 . . . ?
Sm3 O13 C58 C59 -169.9(10) 1_655 . . . ?
Sm3 O14 C58 O13 -10.2(12) 1_655 . . . ?
Sm3 O14 C58 C59 168.3(8) 1_655 . . . ?
Sm3 N4 C68 C67 169.5(7) . . . . ?
Sm3 N4 C69 C65 -167.5(8) . . . . ?
Sm3 C58 C59 C60 -148(3) 1_655 . . . ?
Sm3 C58 C59 C64 35(4) 1_655 . . . ?
O1 C1 C2 C3 -174.2(11) . . . . ?
O1 C1 C2 C7 4.5(15) . . . . ?
O2 C1 C2 C3 5.9(16) . . . . ?
O2 C1 C2 C7 -175.4(10) . . . . ?
O5 C20 C21 C22 -14.9(14) . . . . ?
O5 C20 C21 C26 158.4(10) . . . . ?
O6 C20 C21 C22 168.2(9) . . . . ?
O6 C20 C21 C26 -18.6(14) . . . . ?
O9 C39 C40 C41 1.6(16) . . . . ?
O9 C39 C40 C45 178.6(10) . . . . ?
O10 C39 C40 C41 -178.2(10) . . . . ?
O10 C39 C40 C45 -1.2(15) . . . . ?
O13 C58 C59 C60 -9.9(17) . . . . ?
O13 C58 C59 C64 172.6(10) . . . . ?
O14 C58 C59 C60 171.6(10) . . . . ?
O14 C58 C59 C64 -5.9(15) . . . . ?
C1 C2 C3 C4 176.5(11) . . . . ?
C1 C2 C7 C6 -177.8(9) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C2 C7 C6 0.9(17) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C7 -0.8(18) . . . . ?
C4 C5 C6 C8 179.3(12) . . . . ?
C5 C6 C7 C2 0.6(16) . . . . ?
C5 C6 C8 C9 -146.8(11) . . . . ?
C5 C6 C8 C12 32.0(16) . . . . ?
C6 C8 C9 C10 179.2(10) . . . . ?
C6 C8 C12 N1 -178.4(11) . . . . ?
C7 C2 C3 C4 -2.2(19) . . . . ?
C7 C6 C8 C9 33.2(16) . . . . ?
C7 C6 C8 C12 -148.0(11) . . . . ?
C8 C6 C7 C2 -179.4(10) . . . . ?
C8 C9 C10 C11 -0.7(16) . . . . ?
C8 C9 C10 C13 -179.7(10) . . . . ?
C9 C8 C12 N1 0.5(17) . . . . ?
C9 C10 C11 N1 0.3(17) . . . . ?
C9 C10 C13 C14 -32.8(16) . . . . ?
C9 C10 C13 C18 147.0(11) . . . . ?
C10 C13 C14 C15 -178.6(10) . . . . ?
C10 C13 C18 C17 -179.1(11) . . . . ?
C11 N1 C12 C8 -0.9(18) . . . . ?
C11 C10 C13 C14 148.2(11) . . . . ?
C11 C10 C13 C18 -31.9(16) . . . . ?
C12 N1 C11 C10 0.5(18) . . . . ?
C12 C8 C9 C10 0.4(15) . . . . ?
C13 C10 C11 N1 179.3(11) . . . . ?
C13 C14 C15 C16 -2.7(16) . . . . ?
C13 C14 C15 C19 173.4(10) . . . . ?
C14 C13 C18 C17 0.7(17) . . . . ?
C14 C15 C16 C17 1.4(17) . . . . ?
C14 C15 C19 O3 21.7(14) . . . . ?
C14 C15 C19 O4 -161.1(10) . . . . ?
C15 C16 C17 C18 0.9(18) . . . . ?
C16 C15 C19 O3 -162.3(10) . . . . ?
C16 C15 C19 O4 14.9(15) . . . . ?
C16 C17 C18 C13 -1.9(18) . . . . ?
C18 C13 C14 C15 1.6(16) . . . . ?
C19 C15 C16 C17 -174.5(10) . . . . ?
C20 C21 C22 C23 172.9(9) . . . . ?
C20 C21 C26 C25 -171.4(9) . . . . ?
C21 C22 C23 C24 -1.8(17) . . . . ?
C22 C21 C26 C25 1.8(16) . . . . ?
C22 C23 C24 C25 2.3(18) . . . . ?
C23 C24 C25 C26 -0.8(17) . . . . ?
C23 C24 C25 C27 -175.3(11) . . . . ?
C24 C25 C26 C21 -1.3(16) . . . . ?
C24 C25 C27 C28 -141.4(11) . . . . ?
C24 C25 C27 C31 40.0(16) . . . . ?
C25 C27 C28 C29 -177.3(10) . . . . ?
C25 C27 C31 N2 175.8(11) . . . . ?
C26 C21 C22 C23 -0.3(16) . . . . ?
C26 C25 C27 C28 44.1(16) . . . . ?
C26 C25 C27 C31 -134.5(11) . . . . ?
C27 C25 C26 C21 173.4(10) . . . . ?
C27 C28 C29 C30 1.3(16) . . . . ?
C27 C28 C29 C32 179.3(11) . . . . ?
C28 C27 C31 N2 -2.8(18) . . . . ?
C28 C29 C30 N2 -3.0(19) . . . . ?
C28 C29 C32 C33 149.5(12) . . . . ?
C28 C29 C32 C37 -31.7(17) . . . . ?
C29 C32 C33 C34 -176.9(12) . . . . ?
C29 C32 C37 C36 179.3(11) . . . . ?
C30 N2 C31 C27 1.4(19) . . . . ?
C30 C29 C32 C33 -32.7(18) . . . . ?
C30 C29 C32 C37 146.1(11) . . . . ?
C31 N2 C30 C29 2(2) . . . . ?
C31 C27 C28 C29 1.3(16) . . . . ?
C32 C29 C30 N2 179.0(13) . . . . ?
C32 C33 C34 C35 -4(2) . . . . ?
C33 C32 C37 C36 -1.8(17) . . . . ?
C33 C34 C35 C36 2.0(19) . . . . ?
C34 C35 C36 C37 0.3(18) . . . . ?
C34 C35 C36 C38 -177.3(10) . . . . ?
C35 C36 C37 C32 -0.4(17) . . . . ?
C35 C36 C38 O7 175.8(10) . . . . ?
C35 C36 C38 O8 -2.3(15) . . . . ?
C37 C32 C33 C34 4.2(19) . . . . ?
C37 C36 C38 O7 -1.8(15) . . . . ?
C37 C36 C38 O8 -179.9(10) . . . . ?
C38 C36 C37 C32 177.2(10) . . . . ?
C39 C40 C41 C42 177.7(11) . . . . ?
C39 C40 C45 C44 -175.2(9) . . . . ?
C40 C41 C42 C43 -3.1(19) . . . . ?
C41 C40 C45 C44 1.9(16) . . . . ?
C41 C42 C43 C44 3(2) . . . . ?
C42 C43 C44 C45 -0.3(18) . . . . ?
C42 C43 C44 C46 -176.8(12) . . . . ?
C43 C44 C45 C40 -2.1(16) . . . . ?
C43 C44 C46 C47 -150.6(11) . . . . ?
C43 C44 C46 C50 34.0(16) . . . . ?
C44 C46 C47 C48 -174.1(10) . . . . ?
C44 C46 C50 N3 176.2(9) . . . . ?
C45 C40 C41 C42 0.8(18) . . . . ?
C45 C44 C46 C47 32.9(15) . . . . ?
C45 C44 C46 C50 -142.5(10) . . . . ?
C46 C44 C45 C40 174.6(10) . . . . ?
C46 C47 C48 C49 -2.2(16) . . . . ?
C46 C47 C48 C51 177.4(10) . . . . ?
C47 C46 C50 N3 0.5(15) . . . . ?
C47 C48 C49 N3 0.8(17) . . . . ?
C47 C48 C51 C52 -39.2(15) . . . . ?
C47 C48 C51 C56 143.4(12) . . . . ?
C48 C51 C52 C53 -178.1(9) . . . . ?
C48 C51 C56 C55 178.9(12) . . . . ?
C49 N3 C50 C46 -1.9(16) . . . . ?
C49 C48 C51 C52 140.4(11) . . . . ?
C49 C48 C51 C56 -37.0(16) . . . . ?
C50 N3 C49 C48 1.2(17) . . . . ?
C50 C46 C47 C48 1.6(15) . . . . ?
C51 C48 C49 N3 -178.8(10) . . . . ?
C51 C52 C53 C54 -0.6(15) . . . . ?
C51 C52 C53 C57 179.7(9) . . . . ?
C52 C51 C56 C55 1.4(19) . . . . ?
C52 C53 C54 C55 1.0(18) . . . . ?
C52 C53 C57 O11 0.2(14) . . . . ?
C52 C53 C57 O12 -178.7(10) . . . . ?
C53 C54 C55 C56 0(2) . . . . ?
C54 C53 C57 O11 -179.5(10) . . . . ?
C54 C53 C57 O12 1.6(15) . . . . ?
C54 C55 C56 C51 -1(2) . . . . ?
C56 C51 C52 C53 -0.6(16) . . . . ?
C57 C53 C54 C55 -179.3(11) . . . . ?
C58 C59 C60 C61 -175.7(11) . . . . ?
C58 C59 C64 C63 176.9(10) . . . . ?
C59 C60 C61 C62 -1.4(19) . . . . ?
C60 C59 C64 C63 -0.7(16) . . . . ?
C60 C61 C62 C63 0(2) . . . . ?
C61 C62 C63 C64 1.4(18) . . . . ?
C61 C62 C63 C65 -175.6(11) . . . . ?
C62 C63 C64 C59 -0.9(16) . . . . ?
C62 C63 C65 C66 -170.1(11) . . . . ?
C62 C63 C65 C69 12.6(16) . . . . ?
C63 C65 C66 C67 -175.5(10) . . . . ?
C63 C65 C69 N4 174.6(10) . . . . ?
C64 C59 C60 C61 1.8(17) . . . . ?
C64 C63 C65 C66 13.1(16) . . . . ?
C64 C63 C65 C69 -164.2(10) . . . . ?
C65 C63 C64 C59 176.1(10) . . . . ?
C65 C66 C67 C68 0.1(15) . . . . ?
C65 C66 C67 C70 178.8(9) . . . . ?
C66 C65 C69 N4 -2.8(15) . . . . ?
C66 C67 C68 N4 -1.6(14) . . . . ?
C66 C67 C70 C71 -14.2(15) . . . . ?
C66 C67 C70 C75 168.6(10) . . . . ?
C67 C70 C71 C72 -178.0(10) . . . . ?
C67 C70 C75 C74 178.1(10) . . . . ?
C68 N4 C69 C65 1.5(15) . . . . ?
C68 C67 C70 C71 164.4(9) . . . . ?
C68 C67 C70 C75 -12.8(15) . . . . ?
C69 N4 C68 C67 0.9(15) . . . . ?
C69 C65 C66 C67 1.9(15) . . . . ?
C70 C67 C68 N4 179.6(9) . . . . ?
C70 C71 C72 C73 1.3(17) . . . . ?
C70 C71 C72 C76 -178.8(9) . . . . ?
C71 C70 C75 C74 0.8(17) . . . . ?
C71 C72 C73 C74 -1.9(18) . . . . ?
C71 C72 C76 O15 -9.4(15) . . . . ?
C71 C72 C76 O16 168.7(10) . . . . ?
C72 C73 C74 C75 2.0(18) . . . . ?
C73 C72 C76 O15 170.5(10) . . . . ?
C73 C72 C76 O16 -11.3(15) . . . . ?
C73 C74 C75 C70 -1.4(18) . . . . ?
C75 C70 C71 C72 -0.7(16) . . . . ?
C76 C72 C73 C74 178.1(10) . . . . ?
C78 N5 C79 C80 90(2) . . . . ?
C78 N5 C81 C82 -126.2(19) . . . . ?
C79 N5 C78 O22 1(2) . . . . ?
C79 N5 C81 C82 65(3) . . . . ?
C81 N5 C78 O22 -167.4(15) . . . . ?
C81 N5 C79 C80 -102(2) . . . . ?
C83 N6 C84 C85 80(3) . . . . ?
C83 N6 C86 C87 102(2) . . . . ?
C84 N6 C83 O23 2(3) . . . . ?
C84 N6 C86 C87 -80(3) . . . . ?
C86 N6 C83 O23 -180(2) . . . . ?
C86 N6 C84 C85 -99(2) . . . . ?

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

data_yanglz_1202_1
_database_code_depnum_ccdc_archive 'CCDC 1470891'
_audit_update_record             
;
2016-03-28 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;
_audit_creation_date             2016-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C82 H59 Dy3 N5 O22, C5 H11 N O'
_chemical_formula_sum            'C87 H70 Dy3 N6 O23'
_chemical_formula_weight         2054.99
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9691(3)
_cell_length_b                   24.5557(7)
_cell_length_c                   13.3369(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.538(3)
_cell_angle_gamma                90
_cell_volume                     3865.66(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11358
_cell_measurement_temperature    294.06(10)
_cell_measurement_theta_max      28.6790
_cell_measurement_theta_min      3.5220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17555
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         3.283
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.06(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -33.00   38.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291  -38.0000   60.0000 71

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00   58.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291    0.0000  120.0000 109

#__ type_ start__ end____ width___ exp.time_
  3 omega   40.00   79.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291  178.0000   30.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   20.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000 -150.0000 30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0529039000
_diffrn_orient_matrix_UB_12      0.0093352000
_diffrn_orient_matrix_UB_13      0.0263173000
_diffrn_orient_matrix_UB_21      -0.0284633000
_diffrn_orient_matrix_UB_22      0.0165405000
_diffrn_orient_matrix_UB_23      0.0313595000
_diffrn_orient_matrix_UB_31      0.0009568000
_diffrn_orient_matrix_UB_32      -0.0217588000
_diffrn_orient_matrix_UB_33      0.0351139000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.694
_reflns_Friedel_fraction_full    0.751
_reflns_Friedel_fraction_max     0.728
_reflns_number_gt                12679
_reflns_number_total             13208
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 (Sheldrick, 2008)'
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Flack x determined using 5023 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.119(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         13208
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.032
_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)+(0.0259P)²+1.4239P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0678
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O23) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C83)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C84) \\sim Ueq:
with sigma of 0.008 and sigma for terminal atoms of 0.016
3.a Rotating group:
 O20(H20A,H20B), O21(H21A,H21B)
3.b Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B), C79(H79A,H79B), C86(H86A,H86B), C84(H84A,H84B)
3.c Aromatic/amide H refined with riding coordinates:
 C69(H69), C66(H66), C22(H22), C26(H26), C42(H42), C45(H45), C43(H43),
 C50(H50), C68(H68), C47(H47), C23(H23), C9(H9), C5(H5), C16(H16), C78(H78),
 C14(H14), C24(H24), C7(H7), C11(H11), C41(H41), C12(H12), C30(H30), C49(H49),
 C28(H28), C18(H18), C17(H17), C31(H31), C4(H4), C3(H3), C52(H52), C54(H54),
 C55(H55), C56(H56), C71(H71), C74(H74), C73(H73), C75(H75), C64(H64), C61(H61),
  C60(H60), C62(H62), C37(H37), C33(H33), C35(H35), C34(H34), C83(H83)
3.d Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C85(H85A,H85B,H85C), C87(H87A,H87B,
 H87C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy2 Dy 0.64075(3) 0.51085(2) 1.09828(2) 0.01153(9) Uani 1 1 d . . . . .
Dy3 Dy 0.54414(3) 0.50325(2) 0.78484(2) 0.00967(8) Uani 1 1 d . . . . .
Dy1 Dy 0.59870(3) 0.45846(2) 1.38737(3) 0.01222(9) Uani 1 1 d . . . . .
O9 O 0.4600(4) 0.4664(2) 1.0673(3) 0.0156(12) Uani 1 1 d . . . . .
O1 O 0.5877(5) 0.5432(2) 1.4687(4) 0.0182(13) Uani 1 1 d . . . . .
O5 O 0.6787(5) 0.4345(2) 1.0163(4) 0.0215(14) Uani 1 1 d . . . . .
O17 O 0.6125(5) 0.4323(2) 1.2143(4) 0.0149(12) Uani 1 1 d . . . . .
O10 O 0.4481(4) 0.4656(2) 0.8988(4) 0.0156(12) Uani 1 1 d . . . . .
O19 O 0.4265(5) 0.5053(3) 1.3068(4) 0.0274(14) Uani 1 1 d . . . . .
C21 C 0.7667(7) 0.3613(3) 0.9505(6) 0.0138(17) Uani 1 1 d . . . . .
O6 O 0.6604(5) 0.4284(2) 0.8467(4) 0.0190(13) Uani 1 1 d . . . . .
C69 C 0.2643(7) 0.5395(3) 0.7831(6) 0.0162(18) Uani 1 1 d . . . . .
H69 H 0.2981 0.5449 0.8504 0.024 Uiso 1 1 calc R . . . .
C65 C 0.1483(7) 0.5441(3) 0.7609(6) 0.0146(17) Uani 1 1 d . . . . .
O4 O 0.5039(5) 0.5869(2) 0.8476(4) 0.0156(12) Uani 1 1 d . . . . .
C20 C 0.6973(7) 0.4123(3) 0.9353(6) 0.0144(18) Uani 1 1 d . . . . .
C66 C 0.1012(7) 0.5373(3) 0.6580(6) 0.0153(18) Uani 1 1 d . . . . .
H66 H 0.0232 0.5400 0.6379 0.023 Uiso 1 1 calc R . . . .
O3 O 0.5127(5) 0.5702(2) 1.0128(4) 0.0170(13) Uani 1 1 d . . . . .
C22 C 0.8262(8) 0.3486(4) 1.0467(6) 0.022(2) Uani 1 1 d . . . . .
H22 H 0.8297 0.3736 1.0995 0.032 Uiso 1 1 calc R . . . .
C26 C 0.7615(7) 0.3241(3) 0.8719(6) 0.0155(18) Uani 1 1 d . . . . .
H26 H 0.7238 0.3331 0.8073 0.023 Uiso 1 1 calc R . . . .
C42 C 0.1364(8) 0.3955(4) 1.0373(7) 0.035(3) Uani 1 1 d . . . . .
H42 H 0.1029 0.3870 1.0934 0.052 Uiso 1 1 calc R . . . .
C46 C 0.0644(7) 0.3906(3) 0.7505(6) 0.0194(19) Uani 1 1 d . . . . .
O18 O 0.5635(5) 0.5394(3) 1.2380(4) 0.0253(15) Uani 1 1 d . . . . .
C39 C 0.4100(6) 0.4551(3) 0.9798(6) 0.0145(16) Uani 1 1 d . . . . .
C45 C 0.2372(7) 0.4177(3) 0.8709(6) 0.0137(17) Uani 1 1 d . . . . .
H45 H 0.2728 0.4239 0.8150 0.021 Uiso 1 1 calc R . . . .
C40 C 0.2951(7) 0.4287(3) 0.9680(6) 0.0161(18) Uani 1 1 d . . . . .
N4 N 0.3324(6) 0.5279(3) 0.7161(5) 0.0175(16) Uani 1 1 d . . . . .
C43 C 0.0779(8) 0.3857(4) 0.9408(6) 0.030(2) Uani 1 1 d . . . . .
H43 H 0.0052 0.3712 0.9326 0.045 Uiso 1 1 calc R . . . .
C44 C 0.1268(7) 0.3975(3) 0.8557(6) 0.0169(18) Uani 1 1 d . . . . .
C50 C -0.0520(7) 0.4010(3) 0.7269(6) 0.0185(18) Uani 1 1 d . . . . .
H50 H -0.0913 0.4099 0.7793 0.028 Uiso 1 1 calc R . . . .
C68 C 0.2846(7) 0.5218(3) 0.6194(6) 0.0153(18) Uani 1 1 d . . . . .
H68 H 0.3314 0.5139 0.5722 0.023 Uiso 1 1 calc R . . . .
C19 C 0.4987(7) 0.6016(3) 0.9375(6) 0.0153(18) Uani 1 1 d . . . . .
O2 O 0.5512(5) 0.5377(2) 1.6256(4) 0.0149(13) Uani 1 1 d . . . . .
C13 C 0.4828(7) 0.7339(3) 1.0745(6) 0.0170(18) Uani 1 1 d . . . . .
N3 N -0.1086(6) 0.3988(3) 0.6319(5) 0.0203(16) Uani 1 1 d . U . . .
C47 C 0.1217(7) 0.3770(3) 0.6702(6) 0.0172(18) Uani 1 1 d . . . . .
H47 H 0.1987 0.3691 0.6831 0.026 Uiso 1 1 calc R . . . .
C67 C 0.1703(6) 0.5266(3) 0.5850(6) 0.0120(16) Uani 1 1 d . . . . .
O20 O 0.6894(5) 0.4486(2) 1.5601(4) 0.0219(14) Uani 1 1 d . . . . .
H20A H 0.6703 0.4150 1.5953 0.033 Uiso 1 1 d GR . . . .
H20B H 0.6731 0.4778 1.6074 0.033 Uiso 1 1 d GR . . . .
C8 C 0.5382(7) 0.7432(3) 1.3611(6) 0.0187(19) Uani 1 1 d . . . . .
C23 C 0.8798(8) 0.2989(4) 1.0635(7) 0.028(2) Uani 1 1 d . . . . .
H23 H 0.9220 0.2910 1.1268 0.042 Uiso 1 1 calc R . . . .
C77 C 0.4594(8) 0.5377(4) 1.2478(6) 0.022(2) Uani 1 1 d . . . . .
C9 C 0.5081(7) 0.7222(3) 1.2636(6) 0.0162(18) Uani 1 1 d . . . . .
H9 H 0.4834 0.6863 1.2551 0.024 Uiso 1 1 calc R . . . .
C2 C 0.5414(7) 0.6249(3) 1.5446(6) 0.0165(18) Uani 1 1 d . . . . .
C10 C 0.5141(7) 0.7538(3) 1.1789(6) 0.0173(18) Uani 1 1 d . . . . .
C6 C 0.5319(7) 0.7105(3) 1.4549(6) 0.0190(19) Uani 1 1 d . . . . .
C5 C 0.5113(9) 0.7365(4) 1.5427(6) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.5026 0.7742 1.5429 0.046 Uiso 1 1 calc R . . . .
C16 C 0.4226(8) 0.6935(4) 0.8769(7) 0.027(2) Uani 1 1 d . . . . .
H16 H 0.4014 0.6797 0.8116 0.041 Uiso 1 1 calc R . . . .
C27 C 0.7973(7) 0.2320(3) 0.8077(7) 0.021(2) Uani 1 1 d . . . . .
O22 O 0.7315(5) 0.5989(3) 1.1417(5) 0.0286(16) Uani 1 1 d . . . . .
O21 O 0.4702(5) 0.4335(2) 0.6762(4) 0.0164(13) Uani 1 1 d . . . . .
H21A H 0.4866 0.3994 0.7034 0.025 Uiso 1 1 d GR . . . .
H21B H 0.4973 0.4339 0.6155 0.025 Uiso 1 1 d GR . . . .
C78 C 0.7611(9) 0.6152(4) 1.2282(9) 0.040(3) Uani 1 1 d . . . . .
H78 H 0.7266 0.5998 1.2790 0.061 Uiso 1 1 calc R . . . .
C15 C 0.4704(7) 0.6599(3) 0.9554(6) 0.0146(17) Uani 1 1 d . . . . .
C14 C 0.4978(7) 0.6801(3) 1.0526(6) 0.0191(19) Uani 1 1 d . . . . .
H14 H 0.5274 0.6566 1.1050 0.029 Uiso 1 1 calc R . . . .
C24 C 0.8708(8) 0.2612(4) 0.9866(6) 0.027(2) Uani 1 1 d . . . . .
H24 H 0.9039 0.2271 0.9996 0.041 Uiso 1 1 calc R . . . .
N1 N 0.5802(8) 0.8292(3) 1.2900(6) 0.031(2) Uani 1 1 d . . . . .
C7 C 0.5474(7) 0.6540(3) 1.4570(6) 0.0188(19) Uani 1 1 d . . . . .
H7 H 0.5618 0.6359 1.3992 0.028 Uiso 1 1 calc R . . . .
C48 C 0.0631(7) 0.3753(3) 0.5716(6) 0.0152(17) Uani 1 1 d . . . . .
C11 C 0.5520(8) 0.8080(4) 1.1963(7) 0.023(2) Uani 1 1 d . . . . .
H11 H 0.5577 0.8300 1.1405 0.035 Uiso 1 1 calc R . . . .
N2 N 0.7476(8) 0.1393(3) 0.7576(6) 0.034(2) Uani 1 1 d . . . . .
C41 C 0.2440(8) 0.4178(4) 1.0521(6) 0.027(2) Uani 1 1 d . . . . .
H41 H 0.2817 0.4253 1.1173 0.040 Uiso 1 1 calc R . . . .
C12 C 0.5745(8) 0.7969(3) 1.3685(7) 0.025(2) Uani 1 1 d . . . . .
H12 H 0.5963 0.8112 1.4333 0.037 Uiso 1 1 calc R . . . .
C30 C 0.7532(9) 0.1539(4) 0.6625(8) 0.031(2) Uani 1 1 d . . . . .
H30 H 0.7375 0.1275 0.6123 0.046 Uiso 1 1 calc R . . . .
C49 C -0.0529(7) 0.3872(3) 0.5559(6) 0.0186(19) Uani 1 1 d . . . . .
H49 H -0.0926 0.3871 0.4898 0.028 Uiso 1 1 calc R . . . .
C28 C 0.8029(7) 0.2447(3) 0.7088(6) 0.0187(19) Uani 1 1 d . . . . .
H28 H 0.8217 0.2800 0.6922 0.028 Uiso 1 1 calc R . . . .
C18 C 0.4362(8) 0.7686(4) 0.9940(7) 0.025(2) Uani 1 1 d . . . . .
H18 H 0.4254 0.8053 1.0068 0.037 Uiso 1 1 calc R . . . .
C17 C 0.4064(9) 0.7487(4) 0.8967(7) 0.033(3) Uani 1 1 d . . . . .
H17 H 0.3756 0.7719 0.8442 0.050 Uiso 1 1 calc R . . . .
C29 C 0.7806(8) 0.2055(4) 0.6326(7) 0.025(2) Uani 1 1 d . . . . .
C25 C 0.8128(7) 0.2729(4) 0.8890(6) 0.0210(19) Uani 1 1 d . . . . .
C31 C 0.7713(8) 0.1774(4) 0.8280(8) 0.029(2) Uani 1 1 d . . . . .
H31 H 0.7707 0.1676 0.8953 0.044 Uiso 1 1 calc R . . . .
C4 C 0.5038(12) 0.7072(4) 1.6293(8) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.4892 0.7252 1.6871 0.071 Uiso 1 1 calc R . . . .
C3 C 0.5179(11) 0.6513(4) 1.6313(7) 0.042(3) Uani 1 1 d . . . . .
H3 H 0.5117 0.6316 1.6897 0.064 Uiso 1 1 calc R . . . .
N5 N 0.8405(10) 0.6539(5) 1.2560(9) 0.073(4) Uani 1 1 d . . . . .
C81 C 0.8921(13) 0.6804(6) 1.1765(14) 0.081(5) Uani 1 1 d . U . . .
H81A H 0.9690 0.6907 1.2052 0.121 Uiso 1 1 calc R . . . .
H81B H 0.8964 0.6541 1.1230 0.121 Uiso 1 1 calc R . . . .
C80 C 0.8777(17) 0.7139(7) 1.4038(14) 0.112(7) Uani 1 1 d . U . . .
H80A H 0.8959 0.7141 1.4766 0.167 Uiso 1 1 calc GR . . . .
H80B H 0.8020 0.7273 1.3831 0.167 Uiso 1 1 calc GR . . . .
H80C H 0.9300 0.7367 1.3760 0.167 Uiso 1 1 calc GR . . . .
C79 C 0.8851(17) 0.6603(8) 1.3680(14) 0.108(6) Uani 1 1 d . U . . .
H79A H 0.8429 0.6364 1.4058 0.163 Uiso 1 1 calc R . . . .
H79B H 0.9638 0.6489 1.3812 0.163 Uiso 1 1 calc R . . . .
C82 C 0.8335(18) 0.7279(9) 1.1319(17) 0.129(8) Uani 1 1 d . U . . .
H82A H 0.8119 0.7503 1.1846 0.194 Uiso 1 1 calc GR . . . .
H82B H 0.7669 0.7169 1.0859 0.194 Uiso 1 1 calc GR . . . .
H82C H 0.8824 0.7482 1.0955 0.194 Uiso 1 1 calc GR . . . .
O11 O 0.4476(5) 0.4292(2) 0.4734(4) 0.0164(12) Uani 1 1 d . . . . .
O12 O 0.4503(5) 0.3912(3) 0.3249(5) 0.0251(15) Uani 1 1 d . . . . .
C57 C 0.4016(7) 0.3995(3) 0.3994(6) 0.0173(18) Uani 1 1 d . . . . .
C52 C 0.2305(7) 0.3855(3) 0.4818(6) 0.0137(17) Uani 1 1 d . . . . .
H52 H 0.2661 0.4063 0.5361 0.021 Uiso 1 1 calc R . . . .
C53 C 0.2847(7) 0.3761(3) 0.4008(6) 0.0163(18) Uani 1 1 d . . . . .
C51 C 0.1221(7) 0.3643(4) 0.4838(6) 0.0181(18) Uani 1 1 d . . . . .
C54 C 0.2334(8) 0.3451(4) 0.3190(7) 0.029(2) Uani 1 1 d . . . . .
H54 H 0.2712 0.3383 0.2647 0.044 Uiso 1 1 calc R . . . .
C55 C 0.1266(9) 0.3245(5) 0.3185(8) 0.041(3) Uani 1 1 d . . . . .
H55 H 0.0916 0.3038 0.2639 0.062 Uiso 1 1 calc R . . . .
C56 C 0.0705(8) 0.3349(4) 0.4011(7) 0.032(2) Uani 1 1 d . . . . .
H56 H -0.0026 0.3218 0.3998 0.048 Uiso 1 1 calc R . . . .
O16 O -0.1938(4) 0.4945(2) 0.2086(4) 0.0209(14) Uani 1 1 d . . . . .
O15 O -0.2227(5) 0.4877(2) 0.3689(4) 0.0207(14) Uani 1 1 d . . . . .
C71 C 0.0068(6) 0.5094(3) 0.4406(5) 0.0138(15) Uani 1 1 d . . . . .
H71 H -0.0429 0.5098 0.4873 0.021 Uiso 1 1 calc R . . . .
O13 O -0.2849(5) 0.5350(2) 0.9503(5) 0.0230(14) Uani 1 1 d . . . . .
O14 O -0.2707(5) 0.5336(2) 0.7868(4) 0.0225(14) Uani 1 1 d . . . . .
C74 C 0.1536(6) 0.5072(4) 0.3005(5) 0.0195(17) Uani 1 1 d . . . . .
H74 H 0.2029 0.5066 0.2535 0.029 Uiso 1 1 calc R . . . .
C72 C -0.0351(6) 0.5007(3) 0.3387(5) 0.0132(16) Uani 1 1 d . . . . .
C70 C 0.1220(6) 0.5176(3) 0.4744(5) 0.0119(16) Uani 1 1 d . . . . .
C73 C 0.0396(7) 0.4987(4) 0.2695(6) 0.0192(18) Uani 1 1 d . . . . .
H73 H 0.0122 0.4914 0.2014 0.029 Uiso 1 1 calc R . . . .
C75 C 0.1946(7) 0.5167(3) 0.4025(6) 0.0182(18) Uani 1 1 d . . . . .
H75 H 0.2717 0.5225 0.4234 0.027 Uiso 1 1 calc R . . . .
C76 C -0.1597(7) 0.4929(3) 0.3027(6) 0.0180(19) Uani 1 1 d . . . . .
C63 C 0.0797(7) 0.5513(4) 0.8428(6) 0.0194(19) Uani 1 1 d . . . . .
C64 C -0.0367(7) 0.5421(3) 0.8259(6) 0.0175(18) Uani 1 1 d . . . . .
H64 H -0.0721 0.5328 0.7607 0.026 Uiso 1 1 calc R . . . .
C58 C -0.2255(7) 0.5382(3) 0.8796(6) 0.0177(19) Uani 1 1 d . . . . .
C59 C -0.1031(7) 0.5463(3) 0.9033(6) 0.0185(18) Uani 1 1 d . . . . .
C61 C 0.0655(8) 0.5681(4) 1.0201(7) 0.030(2) Uani 1 1 d . . . . .
H61 H 0.1005 0.5766 1.0858 0.045 Uiso 1 1 calc R . . . .
C60 C -0.0501(7) 0.5585(4) 1.0010(7) 0.027(2) Uani 1 1 d . . . . .
H60 H -0.0920 0.5602 1.0537 0.040 Uiso 1 1 calc R . . . .
C62 C 0.1292(7) 0.5653(4) 0.9432(7) 0.029(2) Uani 1 1 d . . . . .
H62 H 0.2064 0.5728 0.9576 0.044 Uiso 1 1 calc R . . . .
O7 O 0.6910(5) 0.3736(2) 0.4061(4) 0.0206(13) Uani 1 1 d . . . . .
O8 O 0.7360(6) 0.3497(3) 0.2555(4) 0.0294(16) Uani 1 1 d . . . . .
C38 C 0.7279(7) 0.3402(4) 0.3491(7) 0.021(2) Uani 1 1 d . . . . .
C36 C 0.7639(7) 0.2851(3) 0.3872(6) 0.0192(19) Uani 1 1 d . . . . .
C37 C 0.7579(7) 0.2708(3) 0.4871(6) 0.022(2) Uani 1 1 d . . . . .
H37 H 0.7334 0.2967 0.5296 0.032 Uiso 1 1 calc R . . . .
C32 C 0.7876(8) 0.2187(4) 0.5258(7) 0.024(2) Uani 1 1 d . . . . .
C33 C 0.8228(10) 0.1808(4) 0.4604(7) 0.037(3) Uani 1 1 d . . . . .
H33 H 0.8425 0.1460 0.4842 0.055 Uiso 1 1 calc R . . . .
C35 C 0.8023(8) 0.2455(4) 0.3241(7) 0.027(2) Uani 1 1 d . . . . .
H35 H 0.8094 0.2546 0.2577 0.040 Uiso 1 1 calc R . . . .
C34 C 0.8292(10) 0.1941(4) 0.3586(8) 0.034(3) Uani 1 1 d . . . . .
H34 H 0.8516 0.1680 0.3155 0.051 Uiso 1 1 calc R . . . .
C1 C 0.5608(6) 0.5644(3) 1.5460(6) 0.0141(17) Uani 1 1 d . U . . .
O23 O 1.0297(15) 0.6830(7) 0.8079(12) 0.148(6) Uani 1 1 d . U . . .
N6 N 0.8383(18) 0.6814(7) 0.7970(15) 0.127(6) Uani 1 1 d . U . . .
C85 C 0.7014(18) 0.7395(8) 0.8657(17) 0.134(8) Uani 1 1 d . U . . .
H85A H 0.6892 0.7552 0.7988 0.201 Uiso 1 1 calc GR . . . .
H85B H 0.7585 0.7600 0.9090 0.201 Uiso 1 1 calc GR . . . .
H85C H 0.6321 0.7405 0.8929 0.201 Uiso 1 1 calc GR . . . .
C83 C 0.943(3) 0.6781(10) 0.856(2) 0.151(10) Uani 1 1 d . U . . .
H83 H 0.9519 0.6729 0.9260 0.227 Uiso 1 1 calc R . . . .
C86 C 0.817(2) 0.6893(9) 0.6867(16) 0.125(7) Uani 1 1 d . U . . .
H86A H 0.8719 0.7144 0.6669 0.187 Uiso 1 1 calc R . . . .
H86B H 0.7418 0.7043 0.6654 0.187 Uiso 1 1 calc R . . . .
C87 C 0.827(2) 0.6291(10) 0.6324(18) 0.152(9) Uani 1 1 d . U . . .
H87A H 0.8197 0.6336 0.5601 0.228 Uiso 1 1 calc GR . . . .
H87B H 0.7686 0.6055 0.6478 0.228 Uiso 1 1 calc GR . . . .
H87C H 0.9000 0.6133 0.6579 0.228 Uiso 1 1 calc GR . . . .
C84 C 0.741(2) 0.6792(9) 0.8597(19) 0.137(8) Uani 1 1 d . U . . .
H84A H 0.7681 0.6648 0.9272 0.206 Uiso 1 1 calc R . . . .
H84B H 0.6799 0.6565 0.8265 0.206 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy2 O9 2.398(5) . ?
Dy2 O5 2.255(6) . ?
Dy2 O17 2.529(5) . ?
Dy2 O3 2.280(6) . ?
Dy2 O18 2.321(6) . ?
Dy2 O22 2.446(6) . ?
Dy2 O16 2.298(5) 1_656 ?
Dy2 O13 2.371(6) 1_655 ?
Dy3 O10 2.251(5) . ?
Dy3 O6 2.369(6) . ?
Dy3 O4 2.300(5) . ?
Dy3 N4 2.619(7) . ?
Dy3 O2 2.301(5) 1_554 ?
Dy3 O21 2.322(5) . ?
Dy3 O13 2.858(6) 1_655 ?
Dy3 O14 2.335(6) 1_655 ?
Dy3 C58 2.963(9) 1_655 ?
Dy1 O1 2.360(6) . ?
Dy1 O17 2.428(5) . ?
Dy1 O19 2.447(6) . ?
Dy1 O18 2.796(6) . ?
Dy1 O20 2.390(5) . ?
Dy1 C77 3.000(9) . ?
Dy1 O11 2.407(5) 1_556 ?
Dy1 O12 2.468(6) 1_556 ?
Dy1 C57 2.795(8) 1_556 ?
Dy1 O15 2.307(6) 1_656 ?
Dy1 O7 2.353(6) 1_556 ?
O9 C39 1.252(9) . ?
O1 C1 1.244(10) . ?
O5 C20 1.262(9) . ?
O10 C39 1.266(8) . ?
O19 C77 1.228(10) . ?
C21 C20 1.498(12) . ?
C21 C22 1.396(11) . ?
C21 C26 1.384(11) . ?
O6 C20 1.254(9) . ?
C69 H69 0.9300 . ?
C69 C65 1.375(11) . ?
C69 N4 1.336(10) . ?
C65 C66 1.405(11) . ?
C65 C63 1.482(11) . ?
O4 C19 1.264(9) . ?
C66 H66 0.9300 . ?
C66 C67 1.403(11) . ?
O3 C19 1.254(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(12) . ?
C26 H26 0.9300 . ?
C26 C25 1.399(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(13) . ?
C42 C41 1.382(13) . ?
C46 C44 1.487(12) . ?
C46 C50 1.400(11) . ?
C46 C47 1.405(12) . ?
O18 C77 1.275(10) . ?
C39 C40 1.504(11) . ?
C45 H45 0.9300 . ?
C45 C40 1.390(11) . ?
C45 C44 1.395(11) . ?
C40 C41 1.390(11) . ?
N4 C68 1.331(10) . ?
C43 H43 0.9300 . ?
C43 C44 1.391(11) . ?
C50 H50 0.9300 . ?
C50 N3 1.336(10) . ?
C68 H68 0.9300 . ?
C68 C67 1.373(11) . ?
C19 C15 1.498(11) . ?
O2 Dy3 2.301(5) 1_556 ?
O2 C1 1.269(9) . ?
C13 C10 1.464(11) . ?
C13 C14 1.373(11) . ?
C13 C18 1.411(12) . ?
N3 C49 1.333(11) . ?
C47 H47 0.9300 . ?
C47 C48 1.384(11) . ?
C67 C70 1.508(10) . ?
O20 H20A 0.9956 . ?
O20 H20B 0.9952 . ?
C8 C9 1.389(11) . ?
C8 C6 1.499(12) . ?
C8 C12 1.386(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(11) . ?
C2 C7 1.382(11) . ?
C2 C3 1.395(12) . ?
C2 C1 1.503(11) . ?
C10 C11 1.413(12) . ?
C6 C5 1.391(11) . ?
C6 C7 1.401(12) . ?
C5 H5 0.9300 . ?
C5 C4 1.377(13) . ?
C16 H16 0.9300 . ?
C16 C15 1.381(12) . ?
C16 C17 1.400(12) . ?
C27 C28 1.368(12) . ?
C27 C25 1.468(12) . ?
C27 C31 1.413(12) . ?
O22 C78 1.218(12) . ?
O21 H21A 0.9227 . ?
O21 H21B 0.9206 . ?
C78 H78 0.9300 . ?
C78 N5 1.352(14) . ?
C15 C14 1.376(11) . ?
C14 H14 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.399(12) . ?
N1 C11 1.344(11) . ?
N1 C12 1.325(11) . ?
C7 H7 0.9300 . ?
C48 C49 1.399(11) . ?
C48 C51 1.489(11) . ?
C11 H11 0.9300 . ?
N2 C30 1.330(12) . ?
N2 C31 1.322(12) . ?
C41 H41 0.9300 . ?
C12 H12 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.384(13) . ?
C49 H49 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.392(12) . ?
C18 H18 0.9300 . ?
C18 C17 1.377(12) . ?
C17 H17 0.9300 . ?
C29 C32 1.476(12) . ?
C31 H31 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.383(14) . ?
C3 H3 0.9300 . ?
N5 C81 1.464(19) . ?
N5 C79 1.51(2) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.44(2) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C80 C79 1.41(2) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
O11 Dy1 2.407(5) 1_554 ?
O11 C57 1.276(10) . ?
O12 Dy1 2.468(6) 1_554 ?
O12 C57 1.249(10) . ?
C57 Dy1 2.796(8) 1_554 ?
C57 C53 1.515(11) . ?
C52 H52 0.9300 . ?
C52 C53 1.369(11) . ?
C52 C51 1.402(11) . ?
C53 C54 1.386(12) . ?
C51 C56 1.377(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.375(13) . ?
C55 H55 0.9300 . ?
C55 C56 1.405(13) . ?
C56 H56 0.9300 . ?
O16 Dy2 2.298(5) 1_454 ?
O16 C76 1.254(9) . ?
O15 Dy1 2.306(5) 1_454 ?
O15 C76 1.259(9) . ?
C71 H71 0.9300 . ?
C71 C72 1.384(10) . ?
C71 C70 1.392(10) . ?
O13 Dy2 2.371(6) 1_455 ?
O13 Dy3 2.858(6) 1_455 ?
O13 C58 1.274(10) . ?
O14 Dy3 2.335(6) 1_455 ?
O14 C58 1.271(10) . ?
C74 H74 0.9300 . ?
C74 C73 1.374(10) . ?
C74 C75 1.387(10) . ?
C72 C73 1.389(10) . ?
C72 C76 1.501(10) . ?
C70 C75 1.397(10) . ?
C73 H73 0.9300 . ?
C75 H75 0.9300 . ?
C63 C64 1.392(11) . ?
C63 C62 1.415(12) . ?
C64 H64 0.9300 . ?
C64 C59 1.407(11) . ?
C58 Dy3 2.963(9) 1_455 ?
C58 C59 1.461(11) . ?
C59 C60 1.384(12) . ?
C61 H61 0.9300 . ?
C61 C60 1.384(12) . ?
C61 C62 1.378(12) . ?
C60 H60 0.9300 . ?
C62 H62 0.9300 . ?
O7 Dy1 2.353(6) 1_554 ?
O7 C38 1.248(10) . ?
O8 C38 1.290(10) . ?
C38 C36 1.485(12) . ?
C36 C37 1.391(12) . ?
C36 C35 1.412(12) . ?
C37 H37 0.9300 . ?
C37 C32 1.404(12) . ?
C32 C33 1.387(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.410(14) . ?
C35 H35 0.9300 . ?
C35 C34 1.364(13) . ?
C34 H34 0.9300 . ?
O23 C83 1.32(3) . ?
N6 C83 1.37(3) . ?
N6 C86 1.46(2) . ?
N6 C84 1.54(3) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C85 C84 1.56(2) . ?
C83 H83 0.9300 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C87 1.66(3) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Dy2 O17 63.26(17) . . ?
O9 Dy2 O22 142.7(2) . . ?
O5 Dy2 O9 77.7(2) . . ?
O5 Dy2 O17 73.78(19) . . ?
O5 Dy2 O3 117.5(2) . . ?
O5 Dy2 O18 141.2(2) . . ?
O5 Dy2 O22 137.1(2) . . ?
O5 Dy2 O16 86.8(2) . 1_656 ?
O5 Dy2 O13 70.8(2) . 1_655 ?
O3 Dy2 O9 72.1(2) . . ?
O3 Dy2 O17 130.31(19) . . ?
O3 Dy2 O18 83.4(2) . . ?
O3 Dy2 O22 77.8(2) . . ?
O3 Dy2 O16 150.3(2) . 1_656 ?
O3 Dy2 O13 74.8(2) . 1_655 ?
O18 Dy2 O9 78.92(19) . . ?
O18 Dy2 O17 68.2(2) . . ?
O18 Dy2 O22 76.3(2) . . ?
O18 Dy2 O13 147.9(2) . 1_655 ?
O22 Dy2 O17 128.9(2) . . ?
O16 Dy2 O9 133.47(19) 1_656 . ?
O16 Dy2 O17 70.33(19) 1_656 . ?
O16 Dy2 O18 87.4(2) 1_656 . ?
O16 Dy2 O22 72.6(2) 1_656 . ?
O16 Dy2 O13 100.05(19) 1_656 1_655 ?
O13 Dy2 O9 115.03(19) 1_655 . ?
O13 Dy2 O17 143.75(19) 1_655 . ?
O13 Dy2 O22 76.3(2) 1_655 . ?
O10 Dy3 O6 77.4(2) . . ?
O10 Dy3 O4 87.7(2) . . ?
O10 Dy3 N4 76.0(2) . . ?
O10 Dy3 O2 151.11(19) . 1_554 ?
O10 Dy3 O21 86.2(2) . . ?
O10 Dy3 O13 88.33(17) . 1_655 ?
O10 Dy3 O14 135.55(19) . 1_655 ?
O10 Dy3 C58 112.0(2) . 1_655 ?
O6 Dy3 N4 141.2(2) . . ?
O6 Dy3 O13 68.81(19) . 1_655 ?
O6 Dy3 C58 68.0(2) . 1_655 ?
O4 Dy3 O6 135.45(19) . . ?
O4 Dy3 N4 70.8(2) . . ?
O4 Dy3 O2 92.8(2) . 1_554 ?
O4 Dy3 O21 143.60(19) . . ?
O4 Dy3 O13 69.00(18) . 1_655 ?
O4 Dy3 O14 88.1(2) . 1_655 ?
O4 Dy3 C58 79.8(2) . 1_655 ?
N4 Dy3 O13 137.26(19) . 1_655 ?
N4 Dy3 C58 149.3(2) . 1_655 ?
O2 Dy3 O6 119.8(2) 1_554 . ?
O2 Dy3 N4 76.9(2) 1_554 . ?
O2 Dy3 O21 76.32(19) 1_554 . ?
O2 Dy3 O13 118.78(18) 1_554 1_655 ?
O2 Dy3 O14 73.3(2) 1_554 1_655 ?
O2 Dy3 C58 96.5(2) 1_554 1_655 ?
O21 Dy3 O6 77.7(2) . . ?
O21 Dy3 N4 72.9(2) . . ?
O21 Dy3 O13 146.44(18) . 1_655 ?
O21 Dy3 O14 120.4(2) . 1_655 ?
O21 Dy3 C58 135.3(2) . 1_655 ?
O13 Dy3 C58 25.20(19) 1_655 1_655 ?
O14 Dy3 O6 75.1(2) 1_655 . ?
O14 Dy3 N4 142.4(2) 1_655 . ?
O14 Dy3 O13 49.27(18) 1_655 1_655 ?
O14 Dy3 C58 24.2(2) 1_655 1_655 ?
O1 Dy1 O17 133.44(18) . . ?
O1 Dy1 O19 71.3(2) . . ?
O1 Dy1 O18 71.78(18) . . ?
O1 Dy1 O20 72.4(2) . . ?
O1 Dy1 C77 69.3(2) . . ?
O1 Dy1 O11 86.60(19) . 1_556 ?
O1 Dy1 O12 130.8(2) . 1_556 ?
O1 Dy1 C57 108.6(2) . 1_556 ?
O17 Dy1 O19 83.80(19) . . ?
O17 Dy1 O18 62.38(17) . . ?
O17 Dy1 C77 72.5(2) . . ?
O17 Dy1 O12 70.17(19) . 1_556 ?
O17 Dy1 C57 96.3(2) . 1_556 ?
O19 Dy1 O18 48.45(18) . . ?
O19 Dy1 C77 23.4(2) . . ?
O19 Dy1 O12 70.1(2) . 1_556 ?
O19 Dy1 C57 67.1(2) . 1_556 ?
O18 Dy1 C77 25.1(2) . . ?
O20 Dy1 O17 142.93(19) . . ?
O20 Dy1 O19 133.27(19) . . ?
O20 Dy1 O18 138.51(19) . . ?
O20 Dy1 C77 141.3(2) . . ?
O20 Dy1 O11 76.55(18) . 1_556 ?
O20 Dy1 O12 116.4(2) . 1_556 ?
O20 Dy1 C57 98.3(2) . 1_556 ?
O11 Dy1 O17 123.33(18) 1_556 . ?
O11 Dy1 O19 72.86(18) 1_556 . ?
O11 Dy1 O18 121.05(18) 1_556 . ?
O11 Dy1 C77 96.1(2) 1_556 . ?
O11 Dy1 O12 53.50(18) 1_556 1_556 ?
O11 Dy1 C57 27.1(2) 1_556 1_556 ?
O12 Dy1 O18 102.74(19) 1_556 . ?
O12 Dy1 C77 86.0(2) 1_556 . ?
O12 Dy1 C57 26.5(2) 1_556 1_556 ?
C57 Dy1 O18 112.3(2) 1_556 . ?
C57 Dy1 C77 89.1(2) 1_556 . ?
O15 Dy1 O1 84.2(2) 1_656 . ?
O15 Dy1 O17 76.72(18) 1_656 . ?
O15 Dy1 O19 122.3(2) 1_656 . ?
O15 Dy1 O18 74.68(18) 1_656 . ?
O15 Dy1 O20 81.56(19) 1_656 . ?
O15 Dy1 C77 99.3(2) 1_656 . ?
O15 Dy1 O11 157.93(18) 1_656 1_556 ?
O15 Dy1 O12 143.16(19) 1_656 1_556 ?
O15 Dy1 C57 166.7(2) 1_656 1_556 ?
O15 Dy1 O7 81.9(2) 1_656 1_556 ?
O7 Dy1 O1 142.48(19) 1_556 . ?
O7 Dy1 O17 76.25(19) 1_556 . ?
O7 Dy1 O19 144.0(2) 1_556 . ?
O7 Dy1 O18 135.91(18) 1_556 . ?
O7 Dy1 O20 71.2(2) 1_556 . ?
O7 Dy1 C77 147.5(2) 1_556 . ?
O7 Dy1 O11 93.5(2) 1_556 1_556 ?
O7 Dy1 O12 75.0(2) 1_556 1_556 ?
O7 Dy1 C57 85.5(2) 1_556 1_556 ?
C39 O9 Dy2 122.7(5) . . ?
C1 O1 Dy1 142.3(5) . . ?
C20 O5 Dy2 148.5(5) . . ?
Dy1 O17 Dy2 114.7(2) . . ?
C39 O10 Dy3 162.9(6) . . ?
C77 O19 Dy1 104.4(5) . . ?
C22 C21 C20 119.9(7) . . ?
C26 C21 C20 119.7(7) . . ?
C26 C21 C22 120.0(8) . . ?
C20 O6 Dy3 131.9(5) . . ?
C65 C69 H69 117.3 . . ?
N4 C69 H69 117.3 . . ?
N4 C69 C65 125.4(8) . . ?
C69 C65 C66 115.3(7) . . ?
C69 C65 C63 120.9(7) . . ?
C66 C65 C63 123.6(8) . . ?
C19 O4 Dy3 130.2(5) . . ?
O5 C20 C21 114.7(7) . . ?
O6 C20 O5 125.8(8) . . ?
O6 C20 C21 119.5(7) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 C65 120.9(8) . . ?
C67 C66 H66 119.6 . . ?
C19 O3 Dy2 141.5(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(8) . . ?
C23 C22 H22 120.0 . . ?
C21 C26 H26 119.8 . . ?
C21 C26 C25 120.3(8) . . ?
C25 C26 H26 119.8 . . ?
C43 C42 H42 119.4 . . ?
C43 C42 C41 121.2(9) . . ?
C41 C42 H42 119.4 . . ?
C50 C46 C44 121.1(8) . . ?
C50 C46 C47 117.8(8) . . ?
C47 C46 C44 121.0(8) . . ?
Dy2 O18 Dy1 108.9(2) . . ?
C77 O18 Dy2 126.7(5) . . ?
C77 O18 Dy1 86.4(5) . . ?
O9 C39 O10 124.5(7) . . ?
O9 C39 C40 118.7(7) . . ?
O10 C39 C40 116.8(7) . . ?
C40 C45 H45 119.4 . . ?
C40 C45 C44 121.2(7) . . ?
C44 C45 H45 119.4 . . ?
C45 C40 C39 119.1(7) . . ?
C41 C40 C39 121.1(7) . . ?
C41 C40 C45 119.8(8) . . ?
C69 N4 Dy3 118.5(5) . . ?
C68 N4 Dy3 123.3(5) . . ?
C68 N4 C69 117.4(7) . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.5(8) . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C46 119.5(7) . . ?
C43 C44 C46 122.2(8) . . ?
C43 C44 C45 118.2(8) . . ?
C46 C50 H50 118.8 . . ?
N3 C50 C46 122.3(8) . . ?
N3 C50 H50 118.8 . . ?
N4 C68 H68 118.0 . . ?
N4 C68 C67 124.0(7) . . ?
C67 C68 H68 118.0 . . ?
O4 C19 C15 118.1(7) . . ?
O3 C19 O4 124.3(8) . . ?
O3 C19 C15 117.6(7) . . ?
C1 O2 Dy3 169.9(5) . 1_556 ?
C14 C13 C10 120.1(7) . . ?
C14 C13 C18 118.0(8) . . ?
C18 C13 C10 121.9(8) . . ?
C49 N3 C50 119.4(7) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.7(8) . . ?
C48 C47 H47 120.1 . . ?
C66 C67 C70 122.1(7) . . ?
C68 C67 C66 116.9(7) . . ?
C68 C67 C70 120.9(7) . . ?
Dy1 O20 H20A 115.8 . . ?
Dy1 O20 H20B 115.6 . . ?
H20A O20 H20B 102.4 . . ?
C9 C8 C6 122.8(7) . . ?
C12 C8 C9 116.7(8) . . ?
C12 C8 C6 120.5(8) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(8) . . ?
C24 C23 H23 120.0 . . ?
O19 C77 Dy1 52.2(4) . . ?
O19 C77 O18 120.7(8) . . ?
O18 C77 Dy1 68.5(5) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(7) . . ?
C10 C9 H9 119.5 . . ?
C7 C2 C3 120.4(8) . . ?
C7 C2 C1 119.5(7) . . ?
C3 C2 C1 120.1(8) . . ?
C9 C10 C13 123.4(8) . . ?
C9 C10 C11 117.0(7) . . ?
C11 C10 C13 119.6(8) . . ?
C5 C6 C8 119.9(8) . . ?
C5 C6 C7 118.6(8) . . ?
C7 C6 C8 121.5(7) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.7(9) . . ?
C4 C5 H5 119.6 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(8) . . ?
C17 C16 H16 120.3 . . ?
C28 C27 C25 122.4(8) . . ?
C28 C27 C31 116.6(8) . . ?
C31 C27 C25 120.9(8) . . ?
C78 O22 Dy2 124.2(7) . . ?
Dy3 O21 H21A 113.0 . . ?
Dy3 O21 H21B 112.8 . . ?
H21A O21 H21B 105.8 . . ?
O22 C78 H78 117.6 . . ?
O22 C78 N5 124.9(11) . . ?
N5 C78 H78 117.6 . . ?
C16 C15 C19 121.8(7) . . ?
C14 C15 C19 118.0(7) . . ?
C14 C15 C16 120.1(7) . . ?
C13 C14 C15 121.9(8) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.4(9) . . ?
C25 C24 H24 119.3 . . ?
C12 N1 C11 117.8(8) . . ?
C2 C7 C6 120.3(8) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C47 C48 C49 118.1(8) . . ?
C47 C48 C51 121.3(8) . . ?
C49 C48 C51 120.5(7) . . ?
C10 C11 H11 118.6 . . ?
N1 C11 C10 122.7(8) . . ?
N1 C11 H11 118.6 . . ?
C31 N2 C30 116.6(8) . . ?
C42 C41 C40 119.0(8) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C8 C12 H12 117.6 . . ?
N1 C12 C8 124.7(8) . . ?
N1 C12 H12 117.6 . . ?
N2 C30 H30 117.5 . . ?
N2 C30 C29 125.0(9) . . ?
C29 C30 H30 117.5 . . ?
N3 C49 C48 122.7(8) . . ?
N3 C49 H49 118.7 . . ?
C48 C49 H49 118.7 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(8) . . ?
C29 C28 H28 119.6 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.7(8) . . ?
C17 C18 H18 119.7 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(9) . . ?
C18 C17 H17 120.0 . . ?
C30 C29 C28 116.6(8) . . ?
C30 C29 C32 122.1(8) . . ?
C28 C29 C32 121.2(8) . . ?
C26 C25 C27 119.7(8) . . ?
C26 C25 C24 118.3(8) . . ?
C24 C25 C27 121.9(8) . . ?
C27 C31 H31 117.9 . . ?
N2 C31 C27 124.3(9) . . ?
N2 C31 H31 117.9 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.8(9) . . ?
C3 C4 H4 119.6 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(9) . . ?
C4 C3 H3 120.5 . . ?
C78 N5 C81 118.4(11) . . ?
C78 N5 C79 117.5(14) . . ?
C81 N5 C79 123.2(13) . . ?
N5 C81 H81A 108.5 . . ?
N5 C81 H81B 108.5 . . ?
H81A C81 H81B 107.5 . . ?
C82 C81 N5 115.2(15) . . ?
C82 C81 H81A 108.5 . . ?
C82 C81 H81B 108.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
N5 C79 H79A 108.8 . . ?
N5 C79 H79B 108.8 . . ?
C80 C79 N5 113.7(17) . . ?
C80 C79 H79A 108.8 . . ?
C80 C79 H79B 108.8 . . ?
H79A C79 H79B 107.7 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C57 O11 Dy1 93.7(5) . 1_554 ?
C57 O12 Dy1 91.5(5) . 1_554 ?
O11 C57 Dy1 59.2(4) . 1_554 ?
O11 C57 C53 119.3(7) . . ?
O12 C57 Dy1 61.9(4) . 1_554 ?
O12 C57 O11 120.7(8) . . ?
O12 C57 C53 120.0(8) . . ?
C53 C57 Dy1 170.7(6) . 1_554 ?
C53 C52 H52 119.6 . . ?
C53 C52 C51 120.9(8) . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C57 120.2(7) . . ?
C52 C53 C54 120.5(8) . . ?
C54 C53 C57 119.2(8) . . ?
C52 C51 C48 120.6(7) . . ?
C56 C51 C48 121.1(8) . . ?
C56 C51 C52 118.2(8) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(9) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.6(9) . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 121.0(9) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C76 O16 Dy2 138.5(5) . 1_454 ?
C76 O15 Dy1 141.3(5) . 1_454 ?
C72 C71 H71 119.4 . . ?
C72 C71 C70 121.3(7) . . ?
C70 C71 H71 119.4 . . ?
Dy2 O13 Dy3 104.8(2) 1_455 1_455 ?
C58 O13 Dy2 164.6(6) . 1_455 ?
C58 O13 Dy3 82.0(5) . 1_455 ?
C58 O14 Dy3 106.8(5) . 1_455 ?
C73 C74 H74 120.2 . . ?
C73 C74 C75 119.6(7) . . ?
C75 C74 H74 120.2 . . ?
C71 C72 C73 119.3(7) . . ?
C71 C72 C76 120.9(7) . . ?
C73 C72 C76 119.8(7) . . ?
C71 C70 C67 122.5(7) . . ?
C71 C70 C75 118.1(7) . . ?
C75 C70 C67 119.5(7) . . ?
C74 C73 C72 120.7(7) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C74 C75 C70 121.1(7) . . ?
C74 C75 H75 119.5 . . ?
C70 C75 H75 119.5 . . ?
O16 C76 O15 124.9(7) . . ?
O16 C76 C72 117.2(7) . . ?
O15 C76 C72 117.8(7) . . ?
C64 C63 C65 121.6(8) . . ?
C64 C63 C62 116.4(8) . . ?
C62 C63 C65 122.0(7) . . ?
C63 C64 H64 118.6 . . ?
C63 C64 C59 122.7(8) . . ?
C59 C64 H64 118.6 . . ?
O13 C58 Dy3 72.8(5) . 1_455 ?
O13 C58 C59 120.7(8) . . ?
O14 C58 Dy3 49.0(4) . 1_455 ?
O14 C58 O13 121.1(8) . . ?
O14 C58 C59 118.2(7) . . ?
C59 C58 Dy3 163.9(6) . 1_455 ?
C64 C59 C58 119.9(7) . . ?
C60 C59 C64 118.7(8) . . ?
C60 C59 C58 121.4(8) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C62 C61 C60 120.9(8) . . ?
C59 C60 C61 119.9(8) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C63 C62 H62 119.3 . . ?
C61 C62 C63 121.3(8) . . ?
C61 C62 H62 119.3 . . ?
C38 O7 Dy1 136.4(6) . 1_554 ?
O7 C38 O8 124.2(8) . . ?
O7 C38 C36 120.1(8) . . ?
O8 C38 C36 115.7(8) . . ?
C37 C36 C38 120.0(8) . . ?
C37 C36 C35 118.2(8) . . ?
C35 C36 C38 121.8(8) . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C32 122.1(8) . . ?
C32 C37 H37 119.0 . . ?
C37 C32 C29 120.2(8) . . ?
C33 C32 C29 122.1(8) . . ?
C33 C32 C37 117.7(8) . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.4(9) . . ?
C34 C33 H33 119.3 . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.1(9) . . ?
C34 C35 H35 119.4 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.5(9) . . ?
C35 C34 H34 120.3 . . ?
O1 C1 O2 123.3(7) . . ?
O1 C1 C2 117.6(7) . . ?
O2 C1 C2 119.0(7) . . ?
C83 N6 C86 125(2) . . ?
C83 N6 C84 113(2) . . ?
C86 N6 C84 122(2) . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
O23 C83 N6 116(3) . . ?
O23 C83 H83 122.1 . . ?
N6 C83 H83 122.1 . . ?
N6 C86 H86A 110.1 . . ?
N6 C86 H86B 110.1 . . ?
N6 C86 C87 107.8(17) . . ?
H86A C86 H86B 108.5 . . ?
C87 C86 H86A 110.1 . . ?
C87 C86 H86B 110.1 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N6 C84 C85 105.0(18) . . ?
N6 C84 H84A 110.7 . . ?
N6 C84 H84B 110.7 . . ?
C85 C84 H84A 110.7 . . ?
C85 C84 H84B 110.7 . . ?
H84A C84 H84B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy2 O9 C39 O10 0.0(12) . . . . ?
Dy2 O9 C39 C40 -178.1(5) . . . . ?
Dy2 O5 C20 C21 153.6(8) . . . . ?
Dy2 O5 C20 O6 -28.5(16) . . . . ?
Dy2 O3 C19 O4 56.5(13) . . . . ?
Dy2 O3 C19 C15 -125.5(8) . . . . ?
Dy2 O18 C77 Dy1 111.0(6) . . . . ?
Dy2 O18 C77 O19 109.2(8) . . . . ?
Dy2 O22 C78 N5 158.1(9) . . . . ?
Dy2 O16 C76 O15 19.2(14) 1_454 . . . ?
Dy2 O16 C76 C72 -157.6(6) 1_454 . . . ?
Dy2 O13 C58 Dy3 117(2) 1_455 . . 1_455 ?
Dy2 O13 C58 O14 126(2) 1_455 . . . ?
Dy2 O13 C58 C59 -53(3) 1_455 . . . ?
Dy3 O10 C39 O9 -24(2) . . . . ?
Dy3 O10 C39 C40 153.9(14) . . . . ?
Dy3 O6 C20 O5 -0.2(13) . . . . ?
Dy3 O6 C20 C21 177.6(5) . . . . ?
Dy3 O4 C19 O3 -2.2(12) . . . . ?
Dy3 O4 C19 C15 179.8(5) . . . . ?
Dy3 N4 C68 C67 169.7(6) . . . . ?
Dy3 O2 C1 O1 148(3) 1_556 . . . ?
Dy3 O2 C1 C2 -30(3) 1_556 . . . ?
Dy3 O13 C58 O14 8.4(7) 1_455 . . . ?
Dy3 O13 C58 C59 -170.4(8) 1_455 . . . ?
Dy3 O14 C58 O13 -10.7(9) 1_455 . . . ?
Dy3 O14 C58 C59 168.2(6) 1_455 . . . ?
Dy3 C58 C59 C64 26(3) 1_455 . . . ?
Dy3 C58 C59 C60 -154.3(17) 1_455 . . . ?
Dy1 O1 C1 O2 18.0(14) . . . . ?
Dy1 O1 C1 C2 -163.4(6) . . . . ?
Dy1 O19 C77 O18 2.1(10) . . . . ?
Dy1 O18 C77 O19 -1.8(8) . . . . ?
Dy1 O11 C57 O12 8.3(8) 1_554 . . . ?
Dy1 O11 C57 C53 -169.4(6) 1_554 . . . ?
Dy1 O12 C57 O11 -8.1(8) 1_554 . . . ?
Dy1 O12 C57 C53 169.6(6) 1_554 . . . ?
Dy1 O15 C76 O16 19.8(14) 1_454 . . . ?
Dy1 O15 C76 C72 -163.4(6) 1_454 . . . ?
Dy1 O7 C38 O8 9.9(14) 1_554 . . . ?
Dy1 O7 C38 C36 -168.9(5) 1_554 . . . ?
O9 C39 C40 C45 177.8(8) . . . . ?
O9 C39 C40 C41 0.9(13) . . . . ?
O10 C39 C40 C45 -0.4(12) . . . . ?
O10 C39 C40 C41 -177.3(8) . . . . ?
C21 C22 C23 C24 -2.6(14) . . . . ?
C21 C26 C25 C27 174.1(8) . . . . ?
C21 C26 C25 C24 -1.3(13) . . . . ?
C69 C65 C66 C67 0.0(12) . . . . ?
C69 C65 C63 C64 -163.2(8) . . . . ?
C69 C65 C63 C62 13.9(13) . . . . ?
C69 N4 C68 C67 -0.3(12) . . . . ?
C65 C69 N4 Dy3 -168.4(7) . . . . ?
C65 C69 N4 C68 2.0(13) . . . . ?
C65 C66 C67 C68 1.5(12) . . . . ?
C65 C66 C67 C70 178.3(7) . . . . ?
C65 C63 C64 C59 177.3(8) . . . . ?
C65 C63 C62 C61 -175.5(9) . . . . ?
O4 C19 C15 C16 16.8(12) . . . . ?
O4 C19 C15 C14 -160.5(8) . . . . ?
C20 C21 C22 C23 172.8(8) . . . . ?
C20 C21 C26 C25 -170.9(7) . . . . ?
C66 C65 C63 C64 11.6(13) . . . . ?
C66 C65 C63 C62 -171.3(9) . . . . ?
C66 C67 C70 C71 -12.1(12) . . . . ?
C66 C67 C70 C75 168.7(8) . . . . ?
O3 C19 C15 C16 -161.3(8) . . . . ?
O3 C19 C15 C14 21.3(12) . . . . ?
C22 C21 C20 O5 -14.4(11) . . . . ?
C22 C21 C20 O6 167.6(8) . . . . ?
C22 C21 C26 C25 1.9(12) . . . . ?
C22 C23 C24 C25 3.3(15) . . . . ?
C26 C21 C20 O5 158.4(7) . . . . ?
C26 C21 C20 O6 -19.6(12) . . . . ?
C26 C21 C22 C23 0.0(13) . . . . ?
C42 C43 C44 C46 -176.4(10) . . . . ?
C42 C43 C44 C45 2.0(14) . . . . ?
C46 C50 N3 C49 -1.3(13) . . . . ?
C46 C47 C48 C49 -0.4(12) . . . . ?
C46 C47 C48 C51 176.2(8) . . . . ?
C39 C40 C41 C42 177.4(9) . . . . ?
C45 C40 C41 C42 0.6(14) . . . . ?
C40 C45 C44 C46 174.9(8) . . . . ?
C40 C45 C44 C43 -3.5(13) . . . . ?
N4 C69 C65 C66 -1.8(13) . . . . ?
N4 C69 C65 C63 173.3(8) . . . . ?
N4 C68 C67 C66 -1.4(12) . . . . ?
N4 C68 C67 C70 -178.3(7) . . . . ?
C43 C42 C41 C40 -2.1(16) . . . . ?
C44 C46 C50 N3 175.4(8) . . . . ?
C44 C46 C47 C48 -174.6(8) . . . . ?
C44 C45 C40 C39 -174.7(8) . . . . ?
C44 C45 C40 C41 2.3(13) . . . . ?
C50 C46 C44 C45 -143.3(8) . . . . ?
C50 C46 C44 C43 35.1(13) . . . . ?
C50 C46 C47 C48 1.3(12) . . . . ?
C50 N3 C49 C48 2.4(13) . . . . ?
C68 C67 C70 C71 164.7(8) . . . . ?
C68 C67 C70 C75 -14.6(11) . . . . ?
C19 C15 C14 C13 175.1(8) . . . . ?
C13 C10 C11 N1 178.8(9) . . . . ?
C13 C18 C17 C16 -0.1(16) . . . . ?
C47 C46 C44 C45 32.5(12) . . . . ?
C47 C46 C44 C43 -149.1(9) . . . . ?
C47 C46 C50 N3 -0.5(13) . . . . ?
C47 C48 C49 N3 -1.6(13) . . . . ?
C47 C48 C51 C52 -37.6(12) . . . . ?
C47 C48 C51 C56 144.8(9) . . . . ?
C67 C70 C75 C74 178.4(8) . . . . ?
C8 C9 C10 C13 -179.6(8) . . . . ?
C8 C9 C10 C11 -0.1(12) . . . . ?
C8 C6 C5 C4 179.2(10) . . . . ?
C8 C6 C7 C2 179.8(8) . . . . ?
C23 C24 C25 C26 -1.4(14) . . . . ?
C23 C24 C25 C27 -176.6(9) . . . . ?
C9 C8 C6 C5 -150.3(9) . . . . ?
C9 C8 C6 C7 30.4(13) . . . . ?
C9 C8 C12 N1 1.2(14) . . . . ?
C9 C10 C11 N1 -0.8(13) . . . . ?
C10 C13 C14 C15 -179.4(8) . . . . ?
C10 C13 C18 C17 -179.3(9) . . . . ?
C6 C8 C9 C10 179.4(8) . . . . ?
C6 C8 C12 N1 -178.2(9) . . . . ?
C6 C5 C4 C3 0.8(19) . . . . ?
C5 C6 C7 C2 0.5(13) . . . . ?
C5 C4 C3 C2 1(2) . . . . ?
C16 C15 C14 C13 -2.3(14) . . . . ?
C27 C28 C29 C30 -0.1(13) . . . . ?
C27 C28 C29 C32 -179.4(8) . . . . ?
O22 C78 N5 C81 3(2) . . . . ?
O22 C78 N5 C79 -166.9(13) . . . . ?
C78 N5 C81 C82 88.7(18) . . . . ?
C78 N5 C79 C80 -126.5(17) . . . . ?
C15 C16 C17 C18 -1.2(16) . . . . ?
C14 C13 C10 C9 -31.4(13) . . . . ?
C14 C13 C10 C11 149.0(9) . . . . ?
C14 C13 C18 C17 0.3(14) . . . . ?
C7 C2 C3 C4 -1.8(17) . . . . ?
C7 C2 C1 O1 3.8(12) . . . . ?
C7 C2 C1 O2 -177.5(8) . . . . ?
C7 C6 C5 C4 -1.5(15) . . . . ?
C48 C51 C56 C55 -179.8(9) . . . . ?
C11 N1 C12 C8 -2.1(15) . . . . ?
N2 C30 C29 C28 -0.6(15) . . . . ?
N2 C30 C29 C32 178.7(10) . . . . ?
C41 C42 C43 C44 0.8(17) . . . . ?
C12 C8 C9 C10 -0.1(13) . . . . ?
C12 C8 C6 C5 29.1(13) . . . . ?
C12 C8 C6 C7 -150.2(9) . . . . ?
C12 N1 C11 C10 1.8(14) . . . . ?
C30 N2 C31 C27 2.5(15) . . . . ?
C30 C29 C32 C37 147.3(10) . . . . ?
C30 C29 C32 C33 -32.6(15) . . . . ?
C49 C48 C51 C52 138.9(8) . . . . ?
C49 C48 C51 C56 -38.7(13) . . . . ?
C28 C27 C25 C26 42.9(12) . . . . ?
C28 C27 C25 C24 -142.0(9) . . . . ?
C28 C27 C31 N2 -3.1(14) . . . . ?
C28 C29 C32 C37 -33.5(13) . . . . ?
C28 C29 C32 C33 146.7(10) . . . . ?
C18 C13 C10 C9 148.2(9) . . . . ?
C18 C13 C10 C11 -31.4(13) . . . . ?
C18 C13 C14 C15 1.0(14) . . . . ?
C17 C16 C15 C19 -174.9(9) . . . . ?
C17 C16 C15 C14 2.4(14) . . . . ?
C29 C32 C33 C34 -179.8(10) . . . . ?
C25 C27 C28 C29 -175.9(8) . . . . ?
C25 C27 C31 N2 174.6(9) . . . . ?
C31 C27 C28 C29 1.7(13) . . . . ?
C31 C27 C25 C26 -134.6(9) . . . . ?
C31 C27 C25 C24 40.5(13) . . . . ?
C31 N2 C30 C29 -0.6(16) . . . . ?
C3 C2 C7 C6 1.1(14) . . . . ?
C3 C2 C1 O1 -176.1(9) . . . . ?
C3 C2 C1 O2 2.6(13) . . . . ?
C81 N5 C79 C80 64(2) . . . . ?
C79 N5 C81 C82 -102.2(19) . . . . ?
O11 C57 C53 C52 -1.6(11) . . . . ?
O11 C57 C53 C54 178.2(8) . . . . ?
O12 C57 C53 C52 -179.3(8) . . . . ?
O12 C57 C53 C54 0.5(12) . . . . ?
C57 C53 C54 C55 -178.8(9) . . . . ?
C52 C53 C54 C55 1.0(15) . . . . ?
C52 C51 C56 C55 2.6(15) . . . . ?
C53 C52 C51 C48 -179.3(8) . . . . ?
C53 C52 C51 C56 -1.6(13) . . . . ?
C53 C54 C55 C56 -0.1(17) . . . . ?
C51 C48 C49 N3 -178.2(8) . . . . ?
C51 C52 C53 C57 179.7(7) . . . . ?
C51 C52 C53 C54 -0.1(13) . . . . ?
C54 C55 C56 C51 -1.7(17) . . . . ?
C71 C72 C73 C74 -2.5(14) . . . . ?
C71 C72 C76 O16 168.2(8) . . . . ?
C71 C72 C76 O15 -8.8(12) . . . . ?
C71 C70 C75 C74 -0.8(12) . . . . ?
O13 C58 C59 C64 171.0(8) . . . . ?
O13 C58 C59 C60 -9.3(13) . . . . ?
O14 C58 C59 C64 -7.9(12) . . . . ?
O14 C58 C59 C60 171.8(8) . . . . ?
C72 C71 C70 C67 -179.4(7) . . . . ?
C72 C71 C70 C75 -0.1(12) . . . . ?
C70 C71 C72 C73 1.8(13) . . . . ?
C70 C71 C72 C76 -178.9(7) . . . . ?
C73 C74 C75 C70 0.1(14) . . . . ?
C73 C72 C76 O16 -12.5(12) . . . . ?
C73 C72 C76 O15 170.5(8) . . . . ?
C75 C74 C73 C72 1.5(14) . . . . ?
C76 C72 C73 C74 178.2(8) . . . . ?
C63 C65 C66 C67 -175.0(8) . . . . ?
C63 C64 C59 C58 177.6(8) . . . . ?
C63 C64 C59 C60 -2.0(13) . . . . ?
C64 C63 C62 C61 1.8(14) . . . . ?
C64 C59 C60 C61 2.3(14) . . . . ?
C58 C59 C60 C61 -177.4(9) . . . . ?
C60 C61 C62 C63 -1.5(16) . . . . ?
C62 C63 C64 C59 0.0(13) . . . . ?
C62 C61 C60 C59 -0.6(16) . . . . ?
O7 C38 C36 C37 -0.8(12) . . . . ?
O7 C38 C36 C35 177.7(8) . . . . ?
O8 C38 C36 C37 -179.8(8) . . . . ?
O8 C38 C36 C35 -1.2(12) . . . . ?
C38 C36 C37 C32 178.0(8) . . . . ?
C38 C36 C35 C34 -176.4(9) . . . . ?
C36 C37 C32 C29 179.5(8) . . . . ?
C36 C37 C32 C33 -0.6(14) . . . . ?
C36 C35 C34 C33 -2.5(16) . . . . ?
C37 C36 C35 C34 2.2(14) . . . . ?
C37 C32 C33 C34 0.3(16) . . . . ?
C32 C33 C34 C35 1.2(17) . . . . ?
C35 C36 C37 C32 -0.6(13) . . . . ?
C1 C2 C7 C6 -178.7(8) . . . . ?
C1 C2 C3 C4 178.0(10) . . . . ?
C83 N6 C86 C87 82(3) . . . . ?
C83 N6 C84 C85 102(2) . . . . ?
C86 N6 C83 O23 0(4) . . . . ?
C86 N6 C84 C85 -75(3) . . . . ?
C84 N6 C83 O23 -176(2) . . . . ?
C84 N6 C86 C87 -102(2) . . . . ?

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

data_p21
_database_code_depnum_ccdc_archive 'CCDC 1470892'
_audit_update_record             
;
2016-03-28 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;
_audit_creation_date             2016-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C82 H59 Gd3 N5 O22, C5 H11 N O'
_chemical_formula_sum            'C87 H70 Gd3 N6 O23'
_chemical_formula_weight         2039.24
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.0505(12)
_cell_length_b                   24.708(3)
_cell_length_c                   13.4026(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.519(2)
_cell_angle_gamma                90
_cell_volume                     3935.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4043
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.88
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.582
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20105
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.541
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10360
_reflns_number_total             12515
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_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         0.748
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1087
_refine_ls_number_reflns         12515
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      0.968
_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)+(0.0213P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0753
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups, All C(H,H,H,H)
  groups, All O(H,H) groups
2. Restrained distances
 C78A-C79
 1.54 with sigma of 0.02
 N6-C83
 1.35 with sigma of 0.01
 C83-O1BA
 1.25 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C87) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C85) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N5B) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C78A) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C84) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N5B) \\sim Ueq, Uanis(N5A) \\sim Ueq, Uanis(C80) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O1BA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C83) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.1
4. Others
 Fixed Sof: H77(0.45) H83(0.55) H78A(0.35) H78B(0.35) H10A(0.65) H10B(0.65)
 N5B(0.35) H80A(0.45) H80B(0.45) H4AA(0.55) H4AB(0.55) N5A(0.65)
5.a Rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
5.b Secondary CH2 refined with riding coordinates:
 C78A(H78A,H78B), C78A(H10A,H10B), C80(H80A,H80B), C80(H4AA,H4AB), C86(H86A,
 H86B), C84(H84A,H84B)
5.c Aromatic/amide H refined with riding coordinates:
 C53(H53), C52(H52), C56(H56), C54(H54), C71(H71), C73(H73), C72(H72),
 C75(H75), C60(H60), C5(H5), C3(H3), C4(H4), C7(H7), C67(H67), C69(H69),
 C37(H37), C50(H50), C66(H66), C64(H64), C14(H14), C26(H26), C9(H9), C48(H48),
 C35(H35), C47(H47), C31(H31), C33(H33), C34(H34), C29(H29), C45(H45), C28(H28),
  C62(H62), C16(H16), C41(H41), C17(H17), C24(H24), C12(H12), C22(H22),
 C18(H18), C43(H43), C61(H61), C23(H23), C42(H42), C77(H77), C77(H83), C11(H11),
  C83(H8AA)
5.d Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C87(H87A,H87B,H87C), C85(H85A,H85B,
 H85C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C53 C 0.1257(14) 0.4423(7) -0.6790(11) 0.064(5) Uani 1 1 d . . . . .
H53 H 0.0902 0.4620 -0.7344 0.096 Uiso 1 1 calc R . . . .
C52 C 0.0692(12) 0.4330(6) -0.5982(10) 0.055(4) Uani 1 1 d . . . . .
H52 H -0.0039 0.4456 -0.6006 0.082 Uiso 1 1 calc R . . . .
C56 C 0.2298(10) 0.3842(5) -0.5153(8) 0.027(3) Uani 1 1 d . . . . .
H56 H 0.2656 0.3643 -0.4604 0.040 Uiso 1 1 calc R . . . .
C54 C 0.2323(13) 0.4232(6) -0.6791(10) 0.047(4) Uani 1 1 d . . . . .
H54 H 0.2697 0.4302 -0.7331 0.071 Uiso 1 1 calc R . . . .
C51 C 0.1220(11) 0.4049(5) -0.5141(9) 0.033(3) Uani 1 1 d . . . . .
C57 C 0.3981(12) 0.3706(5) -0.5989(9) 0.036(3) Uani 1 1 d . . . . .
O12 O 0.4473(8) 0.3788(4) -0.6731(7) 0.046(3) Uani 1 1 d . . . . .
C55 C 0.2833(11) 0.3930(5) -0.5963(9) 0.031(3) Uani 1 1 d . . . . .
O11 O 0.4450(7) 0.3416(3) -0.5246(6) 0.036(2) Uani 1 1 d . . . . .
C71 C 0.1912(10) 0.2524(6) -0.5953(8) 0.038(4) Uani 1 1 d . . . . .
H71 H 0.2678 0.2468 -0.5746 0.057 Uiso 1 1 calc R . . . .
C70 C 0.1190(10) 0.2513(5) -0.5238(8) 0.027(3) Uani 1 1 d . . . . .
C76 C -0.1585(10) 0.2767(5) -0.6941(8) 0.028(3) Uani 1 1 d . . . . .
C73 C 0.0366(10) 0.2706(6) -0.7275(8) 0.040(3) Uani 1 1 d . . . . .
H73 H 0.0095 0.2783 -0.7950 0.060 Uiso 1 1 calc R . . . .
C72 C 0.1504(9) 0.2615(6) -0.6965(7) 0.036(3) Uani 1 1 d . . . . .
H72 H 0.1991 0.2615 -0.7435 0.055 Uiso 1 1 calc R . . . .
C74 C -0.0362(9) 0.2682(6) -0.6597(7) 0.027(3) Uani 1 1 d . . . . .
C75 C 0.0054(9) 0.2609(5) -0.5580(7) 0.027(3) Uani 1 1 d . . . . .
H75 H -0.0438 0.2625 -0.5114 0.041 Uiso 1 1 calc R . . . .
O15 O -0.2224(7) 0.2820(3) -0.6296(6) 0.039(2) Uani 1 1 d . . . . .
O16 O -0.1928(6) 0.2762(4) -0.7886(5) 0.040(3) Uani 1 1 d . . . . .
C59 C -0.1023(10) 0.2242(5) -0.0966(8) 0.030(3) Uani 1 1 d . . . . .
C58 C -0.2260(12) 0.2318(5) -0.1214(11) 0.038(3) Uani 1 1 d . . . . .
O13 O -0.2861(7) 0.2354(4) -0.0523(7) 0.042(2) Uani 1 1 d . . . . .
O14 O -0.2719(7) 0.2373(4) -0.2132(6) 0.045(3) Uani 1 1 d . . . . .
C60 C -0.0509(12) 0.2119(6) 0.0015(9) 0.044(4) Uani 1 1 d . . . . .
H60 H -0.0917 0.2105 0.0545 0.066 Uiso 1 1 calc R . . . .
C6 C 0.8129(12) 0.4961(5) 0.8882(9) 0.037(3) Uani 1 1 d . . . . .
C5 C 0.8695(13) 0.5083(6) 0.9856(10) 0.050(4) Uani 1 1 d . . . . .
H5 H 0.9014 0.5423 0.9996 0.074 Uiso 1 1 calc R . . . .
C3 C 0.8238(11) 0.4218(6) 1.0473(9) 0.042(4) Uani 1 1 d . . . . .
H3 H 0.8246 0.3979 1.1011 0.062 Uiso 1 1 calc R . . . .
C4 C 0.8776(13) 0.4694(6) 1.0608(10) 0.049(4) Uani 1 1 d . . . . .
H4 H 0.9220 0.4765 1.1229 0.074 Uiso 1 1 calc R . . . .
C7 C 0.7597(11) 0.4464(5) 0.8704(9) 0.028(3) Uani 1 1 d . . . . .
H7 H 0.7203 0.4381 0.8066 0.042 Uiso 1 1 calc R . . . .
C2 C 0.7656(10) 0.4085(5) 0.9497(8) 0.027(3) Uani 1 1 d . . . . .
C1 C 0.6976(12) 0.3585(6) 0.9345(10) 0.035(3) Uani 1 1 d . . . . .
O1 O 0.6807(8) 0.3356(4) 1.0145(6) 0.046(3) Uani 1 1 d . . . . .
O2 O 0.6576(8) 0.3426(3) 0.8461(6) 0.038(2) Uani 1 1 d . . . . .
O5 O 0.5466(7) 0.2312(3) 0.6269(5) 0.028(2) Uani 1 1 d . . . . .
Gd1 Gd 0.54257(4) 0.26666(2) -0.21449(4) 0.02014(13) Uani 1 1 d . . . . .
Gd2 Gd 0.64060(4) 0.25984(2) 0.09920(4) 0.02301(14) Uani 1 1 d . . . . .
Gd3 Gd 0.59794(5) 0.31142(2) 0.38875(4) 0.02419(15) Uani 1 1 d . . . . .
O3W O 0.6113(7) 0.3398(3) 0.2142(5) 0.027(2) Uani 1 1 d . . . . .
O10 O 0.4472(6) 0.3052(4) -0.0987(5) 0.029(2) Uani 1 1 d . . . . .
O17 O 0.4235(7) 0.2636(5) 0.3086(7) 0.055(3) Uani 1 1 d . . . . .
O3 O 0.6923(8) 0.3969(3) 0.4067(6) 0.037(2) Uani 1 1 d . . . . .
O6 O 0.5863(8) 0.2268(3) 0.4702(6) 0.038(2) Uani 1 1 d . . . . .
O7 O 0.5134(7) 0.1997(3) 0.0130(6) 0.032(2) Uani 1 1 d . . . . .
O8 O 0.5021(7) 0.1826(3) -0.1510(6) 0.033(2) Uani 1 1 d . . . . .
O9 O 0.4586(6) 0.3049(4) 0.0676(5) 0.032(2) Uani 1 1 d . . . . .
O18 O 0.5613(7) 0.2321(4) 0.2407(6) 0.041(2) Uani 1 1 d . . . . .
O2W O 0.4689(7) 0.3376(3) -0.3234(5) 0.033(2) Uani 1 1 d . . . . .
H2WA H 0.4183 0.3558 -0.2976 0.049 Uiso 1 1 d GR . . . .
H2WB H 0.4371 0.3245 -0.3814 0.049 Uiso 1 1 d GR . . . .
O1W O 0.6889(7) 0.3223(4) 0.5636(5) 0.045(3) Uani 1 1 d . . . . .
H1WA H 0.7600 0.3336 0.5678 0.067 Uiso 1 1 d GR . . . .
H1WB H 0.6904 0.2910 0.5970 0.067 Uiso 1 1 d GR . . . .
C38 C 0.4975(11) 0.1687(5) -0.0603(9) 0.029(3) Uani 1 1 d . . . . .
N4 N 0.3292(8) 0.2420(4) -0.2824(7) 0.030(3) Uani 1 1 d . . . . .
C39 C 0.4092(9) 0.3146(5) -0.0188(8) 0.024(3) Uani 1 1 d . . . . .
C27 C 0.5348(12) 0.0279(5) 0.3634(9) 0.030(3) Uani 1 1 d . . . . .
C46 C 0.0659(11) 0.3791(5) -0.2482(9) 0.031(3) Uani 1 1 d . . . . .
C67 C 0.2808(10) 0.2476(5) -0.3790(8) 0.028(3) Uani 1 1 d . . . . .
H67 H 0.3273 0.2545 -0.4264 0.042 Uiso 1 1 calc R . . . .
O19 O 0.7309(9) 0.1718(4) 0.1440(8) 0.055(3) Uani 1 1 d . . . . .
C69 C 0.0990(10) 0.2326(5) -0.3414(8) 0.031(3) Uani 1 1 d . . . . .
H69 H 0.0217 0.2292 -0.3619 0.046 Uiso 1 1 calc R . . . .
C37 C 0.4954(11) 0.0906(5) 0.0544(8) 0.031(3) Uani 1 1 d . . . . .
H37 H 0.5233 0.1141 0.1068 0.047 Uiso 1 1 calc R . . . .
C44 C 0.1267(10) 0.3721(5) -0.1419(9) 0.032(3) Uani 1 1 d . . . . .
C50 C 0.1207(11) 0.3922(5) -0.3278(9) 0.033(3) Uani 1 1 d . . . . .
H50 H 0.1971 0.4003 -0.3148 0.049 Uiso 1 1 calc R . . . .
C66 C 0.2625(10) 0.2310(5) -0.2163(8) 0.032(3) Uani 1 1 d . . . . .
H66 H 0.2960 0.2259 -0.1494 0.049 Uiso 1 1 calc R . . . .
C36 C 0.4695(11) 0.1110(5) -0.0426(9) 0.030(3) Uani 1 1 d . . . . .
C65 C 0.1442(10) 0.2264(5) -0.2391(8) 0.026(3) Uani 1 1 d . . . . .
N3 N -0.1068(9) 0.3711(4) -0.3660(8) 0.040(3) Uani 1 1 d . . . . .
C21 C 0.5373(11) 0.1458(5) 0.5434(8) 0.032(3) Uani 1 1 d . . . . .
C64 C -0.0392(10) 0.2287(5) -0.1738(8) 0.031(3) Uani 1 1 d . . . . .
H64 H -0.0748 0.2379 -0.2385 0.046 Uiso 1 1 calc R . . . .
C14 C 0.7605(12) 0.4983(5) 0.4883(9) 0.037(3) Uani 1 1 d . . . . .
H14 H 0.7389 0.4719 0.5306 0.055 Uiso 1 1 calc R . . . .
C30 C 0.5128(12) 0.0163(5) 0.1802(9) 0.033(3) Uani 1 1 d . . . . .
C26 C 0.5437(11) 0.1162(5) 0.4568(8) 0.033(3) Uani 1 1 d . . . . .
H26 H 0.5577 0.1339 0.3990 0.049 Uiso 1 1 calc R . . . .
N2 N 0.5751(11) -0.0577(4) 0.2902(8) 0.051(4) Uani 1 1 d . . . . .
C13 C 0.7874(12) 0.5508(5) 0.5282(9) 0.039(3) Uani 1 1 d . . . . .
C68 C 0.1669(9) 0.2437(5) -0.4132(8) 0.024(3) Uani 1 1 d . . . . .
C9 C 0.8015(11) 0.5246(6) 0.7093(9) 0.039(3) Uani 1 1 d . . . . .
H9 H 0.8182 0.4893 0.6926 0.059 Uiso 1 1 calc R . . . .
C40 C 0.2950(10) 0.3411(5) -0.0316(8) 0.030(3) Uani 1 1 d . . . . .
C48 C -0.0506(11) 0.3828(6) -0.4416(9) 0.038(3) Uani 1 1 d . . . . .
H48 H -0.0904 0.3838 -0.5072 0.057 Uiso 1 1 calc R . . . .
O4 O 0.7355(10) 0.4213(4) 0.2589(7) 0.059(3) Uani 1 1 d . . . . .
C35 C 0.4199(13) 0.0772(5) -0.1204(9) 0.046(4) Uani 1 1 d . . . . .
H35 H 0.3960 0.0911 -0.1849 0.069 Uiso 1 1 calc R . . . .
C47 C -0.0489(12) 0.3689(5) -0.2722(9) 0.040(4) Uani 1 1 d . . . . .
H47 H -0.0875 0.3600 -0.2198 0.060 Uiso 1 1 calc R . . . .
C8 C 0.7964(11) 0.5370(5) 0.8090(9) 0.036(3) Uani 1 1 d . . . . .
C15 C 0.7652(12) 0.4853(5) 0.3898(9) 0.038(3) Uani 1 1 d . . . . .
C31 C 0.5067(10) 0.0483(5) 0.2639(8) 0.029(3) Uani 1 1 d . . . . .
H31 H 0.4836 0.0841 0.2544 0.044 Uiso 1 1 calc R . . . .
C20 C 0.5574(11) 0.2062(5) 0.5471(9) 0.030(3) Uani 1 1 d . . . . .
C32 C 0.4817(11) 0.0370(5) 0.0768(9) 0.033(3) Uani 1 1 d . . . . .
C33 C 0.4337(13) 0.0028(6) -0.0042(10) 0.051(4) Uani 1 1 d . . . . .
H33 H 0.4207 -0.0335 0.0084 0.077 Uiso 1 1 calc R . . . .
C19 C 0.7264(11) 0.4298(6) 0.3501(10) 0.037(3) Uani 1 1 d . . . . .
C63 C 0.0767(11) 0.2198(5) -0.1565(9) 0.034(3) Uani 1 1 d . . . . .
C34 C 0.4062(14) 0.0226(6) -0.1013(10) 0.052(4) Uani 1 1 d . . . . .
H34 H 0.3784 -0.0007 -0.1541 0.078 Uiso 1 1 calc R . . . .
C25 C 0.5294(11) 0.0600(5) 0.4552(9) 0.030(3) Uani 1 1 d . . . . .
C29 C 0.5480(13) -0.0370(5) 0.1977(9) 0.040(4) Uani 1 1 d . . . . .
H29 H 0.5527 -0.0590 0.1424 0.061 Uiso 1 1 calc R . . . .
C10 C 0.7825(13) 0.5634(5) 0.6332(10) 0.045(4) Uani 1 1 d . . . . .
C45 C 0.2374(10) 0.3521(5) -0.1284(8) 0.029(3) Uani 1 1 d . . . . .
H45 H 0.2723 0.3461 -0.1843 0.043 Uiso 1 1 calc R . . . .
C49 C 0.0637(11) 0.3934(5) -0.4270(9) 0.031(3) Uani 1 1 d . . . . .
C28 C 0.5687(15) -0.0251(5) 0.3684(10) 0.050(5) Uani 1 1 d . . . . .
H28 H 0.5892 -0.0398 0.4327 0.075 Uiso 1 1 calc R . . . .
C62 C 0.1260(11) 0.2046(7) -0.0586(10) 0.055(5) Uani 1 1 d . . . . .
H62 H 0.2023 0.1963 -0.0446 0.083 Uiso 1 1 calc R . . . .
C16 C 0.8017(13) 0.5246(6) 0.3277(10) 0.049(4) Uani 1 1 d . . . . .
H16 H 0.8067 0.5160 0.2611 0.073 Uiso 1 1 calc R . . . .
C41 C 0.2441(11) 0.3518(6) 0.0516(9) 0.044(4) Uani 1 1 d . . . . .
H41 H 0.2819 0.3454 0.1168 0.065 Uiso 1 1 calc R . . . .
C17 C 0.8301(15) 0.5750(6) 0.3628(12) 0.061(5) Uani 1 1 d . . . . .
H17 H 0.8543 0.6007 0.3204 0.092 Uiso 1 1 calc R . . . .
C24 C 0.5072(14) 0.0349(6) 0.5410(9) 0.050(4) Uani 1 1 d . . . . .
H24 H 0.4978 -0.0025 0.5409 0.075 Uiso 1 1 calc R . . . .
C82 C 0.4585(12) 0.2323(6) 0.2508(10) 0.039(3) Uani 1 1 d . . . . .
C12 C 0.7710(13) 0.5911(6) 0.8274(11) 0.051(4) Uani 1 1 d . . . . .
H12 H 0.7688 0.6007 0.8941 0.077 Uiso 1 1 calc R . . . .
C22 C 0.5112(14) 0.1198(5) 0.6293(10) 0.054(5) Uani 1 1 d . . . . .
H22 H 0.5026 0.1395 0.6866 0.081 Uiso 1 1 calc R . . . .
C18 C 0.8228(14) 0.5883(6) 0.4626(10) 0.059(5) Uani 1 1 d . . . . .
H18 H 0.8420 0.6231 0.4859 0.088 Uiso 1 1 calc R . . . .
C43 C 0.0801(12) 0.3841(6) -0.0569(10) 0.052(4) Uani 1 1 d . . . . .
H43 H 0.0097 0.4004 -0.0637 0.078 Uiso 1 1 calc R . . . .
C61 C 0.0620(13) 0.2020(7) 0.0164(10) 0.061(5) Uani 1 1 d . . . . .
H61 H 0.0974 0.1930 0.0813 0.092 Uiso 1 1 calc R . . . .
C23 C 0.4986(17) 0.0635(6) 0.6269(12) 0.071(6) Uani 1 1 d . . . . .
H23 H 0.4842 0.0454 0.6842 0.107 Uiso 1 1 calc R . . . .
C42 C 0.1366(12) 0.3720(7) 0.0355(10) 0.064(5) Uani 1 1 d . . . . .
H42 H 0.1011 0.3777 0.0912 0.096 Uiso 1 1 calc R . . . .
C77 C 0.7587(15) 0.1537(6) 0.2293(14) 0.065(5) Uani 1 1 d . U . . .
H77 H 0.7532 0.1736 0.2872 0.098 Uiso 0.45 1 calc R . P A 2
H83 H 0.7162 0.1650 0.2774 0.098 Uiso 0.55 1 calc R . P A 1
C11 C 0.7563(15) 0.6144(6) 0.6630(12) 0.058(5) Uani 1 1 d . . . . .
H11 H 0.7419 0.6409 0.6131 0.087 Uiso 1 1 calc R . . . .
C79 C 0.830(3) 0.0410(13) 0.132(2) 0.217(16) Uani 1 1 d D U . . .
H79A H 0.8742 0.0096 0.1529 0.326 Uiso 1 1 calc GR . . . .
H79B H 0.8161 0.0429 0.0591 0.326 Uiso 1 1 calc GR . . . .
H79C H 0.7590 0.0385 0.1557 0.326 Uiso 1 1 calc GR . . . .
N1 N 0.7498(12) 0.6294(5) 0.7589(10) 0.060(4) Uani 1 1 d . . . . .
C78A C 0.890(2) 0.0902(11) 0.173(2) 0.143(10) Uani 1 1 d D U . . .
H78A H 0.9629 0.0830 0.2142 0.215 Uiso 0.35 1 calc R . P B 2
H78B H 0.8957 0.1180 0.1233 0.215 Uiso 0.35 1 calc R . P B 2
H10A H 0.8905 0.1158 0.1185 0.215 Uiso 0.65 1 calc R . P B 1
H10B H 0.9677 0.0804 0.1983 0.215 Uiso 0.65 1 calc R . P B 1
N5B N 0.800(4) 0.0997(18) 0.233(3) 0.063(14) Uani 0.35 1 d . U P C 2
C80 C 0.881(3) 0.1039(13) 0.360(2) 0.186(13) Uani 1 1 d . U . . .
H80A H 0.9586 0.1131 0.3575 0.279 Uiso 0.45 1 calc R . P C 2
H80B H 0.8495 0.1312 0.3992 0.279 Uiso 0.45 1 calc R . P C 2
H4AA H 0.9603 0.1130 0.3722 0.279 Uiso 0.55 1 calc R . P C 1
H4AB H 0.8455 0.1283 0.4018 0.279 Uiso 0.55 1 calc R . P C 1
C81 C 0.875(3) 0.0560(13) 0.401(3) 0.24(2) Uani 1 1 d . . . . .
H81A H 0.8021 0.0406 0.3767 0.366 Uiso 1 1 calc GR . . . .
H81B H 0.8853 0.0594 0.4729 0.366 Uiso 1 1 calc GR . . . .
H81C H 0.9321 0.0330 0.3819 0.366 Uiso 1 1 calc GR . . . .
N5A N 0.842(2) 0.1199(10) 0.261(2) 0.069(8) Uani 0.65 1 d . U P C 1
C86 C 0.820(2) 0.0827(12) -0.320(2) 0.151(11) Uani 1 1 d . U . . .
H86A H 0.7461 0.0671 -0.3400 0.226 Uiso 1 1 calc R . . . .
H86B H 0.8748 0.0586 -0.3424 0.226 Uiso 1 1 calc R . . . .
C87 C 0.826(3) 0.1465(15) -0.379(2) 0.240(17) Uani 1 1 d . U . . .
H87A H 0.8240 0.1416 -0.4502 0.361 Uiso 1 1 calc GR . . . .
H87B H 0.8944 0.1647 -0.3504 0.361 Uiso 1 1 calc GR . . . .
H87C H 0.7627 0.1679 -0.3678 0.361 Uiso 1 1 calc GR . . . .
C85 C 0.704(3) 0.0307(12) -0.136(2) 0.207(15) Uani 1 1 d . U . . .
H85A H 0.7067 0.0107 -0.1970 0.310 Uiso 1 1 calc GR . . . .
H85B H 0.6288 0.0302 -0.1213 0.310 Uiso 1 1 calc GR . . . .
H85C H 0.7542 0.0145 -0.0811 0.310 Uiso 1 1 calc GR . . . .
O1BA O 1.031(3) 0.0858(14) -0.190(2) 0.256(14) Uani 1 1 d D U . D 1
N6 N 0.846(3) 0.0884(10) -0.205(2) 0.168(10) Uani 1 1 d D U . . .
C84 C 0.742(3) 0.0919(15) -0.151(3) 0.211(16) Uani 1 1 d . U . . .
H84A H 0.6815 0.1120 -0.1914 0.317 Uiso 1 1 calc R . . . .
H84B H 0.7611 0.1098 -0.0855 0.317 Uiso 1 1 calc R . . . .
C83 C 0.949(2) 0.0883(17) -0.144(3) 0.26(2) Uani 1 1 d D U . D 1
H8AA H 0.9571 0.0899 -0.0737 0.391 Uiso 1 1 calc R . . D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C53 H53 0.9300 . ?
C53 C52 1.390(18) . ?
C53 C54 1.369(19) . ?
C52 H52 0.9300 . ?
C52 C51 1.387(16) . ?
C56 H56 0.9300 . ?
C56 C51 1.399(17) . ?
C56 C55 1.369(16) . ?
C54 H54 0.9300 . ?
C54 C55 1.392(16) . ?
C51 C49 1.485(16) . ?
C57 O12 1.256(14) . ?
C57 C55 1.496(17) . ?
C57 O11 1.280(14) . ?
C57 Gd3 2.846(14) 1_554 ?
O12 Gd3 2.502(9) 1_554 ?
O11 Gd3 2.451(8) 1_554 ?
C71 H71 0.9300 . ?
C71 C70 1.398(15) . ?
C71 C72 1.382(14) . ?
C70 C75 1.390(14) . ?
C70 C68 1.511(14) . ?
C76 C74 1.485(14) . ?
C76 O15 1.257(13) . ?
C76 O16 1.266(12) . ?
C73 H73 0.9300 . ?
C73 C72 1.384(15) . ?
C73 C74 1.365(14) . ?
C72 H72 0.9300 . ?
C74 C75 1.384(13) . ?
C75 H75 0.9300 . ?
O15 Gd3 2.335(8) 1_454 ?
O16 Gd2 2.335(7) 1_454 ?
C59 C58 1.485(17) . ?
C59 C60 1.391(15) . ?
C59 C64 1.386(15) . ?
C58 O13 1.269(15) . ?
C58 O14 1.270(15) . ?
C58 Gd1 2.988(14) 1_455 ?
O13 Gd1 2.846(9) 1_455 ?
O13 Gd2 2.421(8) 1_455 ?
O14 Gd1 2.348(8) 1_455 ?
C60 H60 0.9300 . ?
C60 C61 1.364(18) . ?
C6 C5 1.401(17) . ?
C6 C7 1.387(16) . ?
C6 C8 1.456(17) . ?
C5 H5 0.9300 . ?
C5 C4 1.384(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.341(18) . ?
C3 C2 1.417(16) . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C7 C2 1.408(16) . ?
C2 C1 1.479(17) . ?
C1 O1 1.258(14) . ?
C1 O2 1.265(14) . ?
O1 Gd2 2.282(9) 1_556 ?
O2 Gd1 2.393(8) 1_556 ?
O5 Gd1 2.308(7) 1_556 ?
O5 C20 1.260(13) . ?
Gd1 C58 2.988(14) 1_655 ?
Gd1 O13 2.846(9) 1_655 ?
Gd1 O14 2.348(8) 1_655 ?
Gd1 O2 2.393(8) 1_554 ?
Gd1 O5 2.308(7) 1_554 ?
Gd1 O10 2.285(8) . ?
Gd1 O8 2.327(8) . ?
Gd1 O2W 2.358(7) . ?
Gd1 N4 2.652(9) . ?
Gd2 O16 2.335(7) 1_656 ?
Gd2 O13 2.421(8) 1_655 ?
Gd2 O1 2.282(9) 1_554 ?
Gd2 O3W 2.565(7) . ?
Gd2 O7 2.303(8) . ?
Gd2 O9 2.433(8) . ?
Gd2 O18 2.361(8) . ?
Gd2 O19 2.463(9) . ?
Gd3 C57 2.846(14) 1_556 ?
Gd3 O12 2.502(9) 1_556 ?
Gd3 O11 2.451(8) 1_556 ?
Gd3 O15 2.335(8) 1_656 ?
Gd3 O3W 2.473(7) . ?
Gd3 O17 2.495(9) . ?
Gd3 O3 2.393(8) . ?
Gd3 O6 2.374(9) . ?
Gd3 O18 2.772(9) . ?
Gd3 O1W 2.432(7) . ?
Gd3 C82 3.005(14) . ?
O10 C39 1.255(11) . ?
O17 C82 1.218(15) . ?
O3 C19 1.228(14) . ?
O6 C20 1.249(14) . ?
O7 C38 1.236(13) . ?
O8 C38 1.273(13) . ?
O9 C39 1.235(11) . ?
O18 C82 1.269(15) . ?
O2W H2WA 0.8745 . ?
O2W H2WB 0.8710 . ?
O1W H1WA 0.8933 . ?
O1W H1WB 0.8917 . ?
C38 C36 1.492(16) . ?
N4 C67 1.336(13) . ?
N4 C66 1.319(14) . ?
C39 C40 1.508(15) . ?
C27 C31 1.414(15) . ?
C27 C25 1.475(16) . ?
C27 C28 1.369(17) . ?
C46 C44 1.501(16) . ?
C46 C50 1.383(16) . ?
C46 C47 1.390(17) . ?
C67 H67 0.9300 . ?
C67 C68 1.377(15) . ?
O19 C77 1.221(17) . ?
C69 H69 0.9300 . ?
C69 C65 1.398(14) . ?
C69 C68 1.389(16) . ?
C37 H37 0.9300 . ?
C37 C36 1.381(15) . ?
C37 C32 1.375(16) . ?
C44 C45 1.406(16) . ?
C44 C43 1.382(16) . ?
C50 H50 0.9300 . ?
C50 C49 1.392(15) . ?
C66 H66 0.9300 . ?
C66 C65 1.412(16) . ?
C36 C35 1.393(16) . ?
C65 C63 1.488(16) . ?
N3 C48 1.341(15) . ?
N3 C47 1.334(14) . ?
C21 C26 1.386(15) . ?
C21 C20 1.510(17) . ?
C21 C22 1.398(16) . ?
C64 H64 0.9300 . ?
C64 C63 1.395(16) . ?
C14 H14 0.9300 . ?
C14 C13 1.418(16) . ?
C14 C15 1.369(16) . ?
C30 C31 1.384(15) . ?
C30 C32 1.467(16) . ?
C30 C29 1.390(17) . ?
C26 H26 0.9300 . ?
C26 C25 1.398(15) . ?
N2 C29 1.331(15) . ?
N2 C28 1.334(15) . ?
C13 C10 1.452(17) . ?
C13 C18 1.392(17) . ?
C9 H9 0.9300 . ?
C9 C8 1.382(16) . ?
C9 C10 1.392(17) . ?
C40 C45 1.392(14) . ?
C40 C41 1.384(15) . ?
C48 H48 0.9300 . ?
C48 C49 1.384(17) . ?
O4 C19 1.264(14) . ?
C35 H35 0.9300 . ?
C35 C34 1.388(17) . ?
C47 H47 0.9300 . ?
C8 C12 1.402(18) . ?
C15 C19 1.515(17) . ?
C15 C16 1.397(17) . ?
C31 H31 0.9300 . ?
C32 C33 1.420(17) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(18) . ?
C63 C62 1.399(16) . ?
C34 H34 0.9300 . ?
C25 C24 1.372(15) . ?
C29 H29 0.9300 . ?
C10 C11 1.375(18) . ?
C45 H45 0.9300 . ?
C28 H28 0.9300 . ?
C62 H62 0.9300 . ?
C62 C61 1.366(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.355(19) . ?
C41 H41 0.9300 . ?
C41 C42 1.373(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.39(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.370(18) . ?
C12 H12 0.9300 . ?
C12 N1 1.314(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.399(18) . ?
C18 H18 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.345(17) . ?
C61 H61 0.9300 . ?
C23 H23 0.9300 . ?
C42 H42 0.9300 . ?
C77 H77 0.9300 . ?
C77 H83 0.9300 . ?
C77 N5B 1.42(5) . ?
C77 N5A 1.32(3) . ?
C11 H11 0.9300 . ?
C11 N1 1.352(18) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C79 C78A 1.48(2) . ?
C78A H78A 0.9700 . ?
C78A H78B 0.9700 . ?
C78A H10A 0.9700 . ?
C78A H10B 0.9700 . ?
C78A N5B 1.47(5) . ?
C78A N5A 1.57(4) . ?
N5B C80 1.82(5) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H4AA 0.9700 . ?
C80 H4AB 0.9700 . ?
C80 C81 1.31(3) . ?
C80 N5A 1.39(3) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C87 1.77(4) . ?
C86 N6 1.53(3) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C85 C84 1.60(4) . ?
O1BA C83 1.258(14) . ?
N6 C84 1.55(4) . ?
N6 C83 1.365(13) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C83 H8AA 0.9300 . ?

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
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C54 C53 C52 121.6(14) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 119.9(13) . . ?
C51 C52 H52 120.0 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C51 120.7(11) . . ?
C53 C54 H54 120.8 . . ?
C53 C54 C55 118.4(13) . . ?
C55 C54 H54 120.8 . . ?
C52 C51 C56 118.4(12) . . ?
C52 C51 C49 121.5(12) . . ?
C56 C51 C49 120.0(11) . . ?
O12 C57 C55 121.2(12) . . ?
O12 C57 O11 120.0(12) . . ?
O12 C57 Gd3 61.4(7) . 1_554 ?
C55 C57 Gd3 170.6(9) . 1_554 ?
O11 C57 C55 118.8(12) . . ?
O11 C57 Gd3 59.2(6) . 1_554 ?
C57 O12 Gd3 92.4(8) . 1_554 ?
C56 C55 C54 120.9(12) . . ?
C56 C55 C57 121.2(11) . . ?
C54 C55 C57 117.9(12) . . ?
C57 O11 Gd3 94.1(7) . 1_554 ?
C70 C71 H71 119.5 . . ?
C72 C71 H71 119.5 . . ?
C72 C71 C70 121.0(11) . . ?
C71 C70 C68 119.7(10) . . ?
C75 C70 C71 117.5(10) . . ?
C75 C70 C68 122.7(10) . . ?
O15 C76 C74 119.4(9) . . ?
O15 C76 O16 123.7(11) . . ?
O16 C76 C74 116.9(10) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C74 C73 C72 120.5(10) . . ?
C71 C72 C73 119.7(10) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C73 C74 C76 120.1(9) . . ?
C73 C74 C75 119.6(10) . . ?
C75 C74 C76 120.2(10) . . ?
C70 C75 H75 119.2 . . ?
C74 C75 C70 121.6(10) . . ?
C74 C75 H75 119.2 . . ?
C76 O15 Gd3 142.1(7) . 1_454 ?
C76 O16 Gd2 138.6(8) . 1_454 ?
C60 C59 C58 120.8(11) . . ?
C64 C59 C58 118.5(11) . . ?
C64 C59 C60 120.6(12) . . ?
C59 C58 Gd1 164.4(10) . 1_455 ?
O13 C58 C59 121.3(12) . . ?
O13 C58 O14 119.3(13) . . ?
O13 C58 Gd1 71.3(8) . 1_455 ?
O14 C58 C59 119.3(12) . . ?
O14 C58 Gd1 48.5(6) . 1_455 ?
C58 O13 Gd1 83.7(8) . 1_455 ?
C58 O13 Gd2 163.8(9) . 1_455 ?
Gd2 O13 Gd1 104.7(3) 1_455 1_455 ?
C58 O14 Gd1 107.6(8) . 1_455 ?
C59 C60 H60 121.4 . . ?
C61 C60 C59 117.1(12) . . ?
C61 C60 H60 121.4 . . ?
C5 C6 C8 121.1(12) . . ?
C7 C6 C5 119.4(12) . . ?
C7 C6 C8 119.0(11) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.5(13) . . ?
C4 C5 H5 120.2 . . ?
C4 C3 H3 120.6 . . ?
C4 C3 C2 118.8(13) . . ?
C2 C3 H3 120.6 . . ?
C5 C4 H4 118.8 . . ?
C3 C4 C5 122.5(13) . . ?
C3 C4 H4 118.8 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C2 119.6(11) . . ?
C2 C7 H7 120.2 . . ?
C3 C2 C1 119.9(12) . . ?
C7 C2 C3 119.9(12) . . ?
C7 C2 C1 119.6(11) . . ?
O1 C1 C2 115.0(12) . . ?
O1 C1 O2 124.6(13) . . ?
O2 C1 C2 120.4(11) . . ?
C1 O1 Gd2 150.4(9) . 1_556 ?
C1 O2 Gd1 132.1(8) . 1_556 ?
C20 O5 Gd1 171.5(8) . 1_556 ?
O13 Gd1 C58 25.0(3) 1_655 1_655 ?
O14 Gd1 C58 23.9(3) 1_655 1_655 ?
O14 Gd1 O13 48.8(3) 1_655 1_655 ?
O14 Gd1 O2 75.0(3) 1_655 1_554 ?
O14 Gd1 O2W 119.6(3) 1_655 . ?
O14 Gd1 N4 143.1(3) 1_655 . ?
O2 Gd1 C58 68.6(3) 1_554 1_655 ?
O2 Gd1 O13 69.4(3) 1_554 1_655 ?
O2 Gd1 N4 140.4(3) 1_554 . ?
O5 Gd1 C58 96.6(3) 1_554 1_655 ?
O5 Gd1 O13 118.5(3) 1_554 1_655 ?
O5 Gd1 O14 74.0(3) 1_554 1_655 ?
O5 Gd1 O2 120.7(3) 1_554 1_554 ?
O5 Gd1 O8 92.0(3) 1_554 . ?
O5 Gd1 O2W 77.0(3) 1_554 . ?
O5 Gd1 N4 76.3(3) 1_554 . ?
O10 Gd1 C58 112.1(3) . 1_655 ?
O10 Gd1 O13 88.7(2) . 1_655 ?
O10 Gd1 O14 135.1(3) . 1_655 ?
O10 Gd1 O2 76.8(3) . 1_554 ?
O10 Gd1 O5 150.8(3) . 1_554 ?
O10 Gd1 O8 87.9(3) . . ?
O10 Gd1 O2W 86.0(3) . . ?
O10 Gd1 N4 76.2(3) . . ?
O8 Gd1 C58 80.1(3) . 1_655 ?
O8 Gd1 O13 69.4(3) . 1_655 ?
O8 Gd1 O14 88.8(3) . 1_655 ?
O8 Gd1 O2 136.1(3) . 1_554 ?
O8 Gd1 O2W 144.1(3) . . ?
O8 Gd1 N4 70.8(3) . . ?
O2W Gd1 C58 134.6(3) . 1_655 ?
O2W Gd1 O13 145.7(3) . 1_655 ?
O2W Gd1 O2 76.4(3) . 1_554 ?
O2W Gd1 N4 73.4(3) . . ?
N4 Gd1 C58 149.6(3) . 1_655 ?
N4 Gd1 O13 137.7(3) . 1_655 ?
O16 Gd2 O13 100.9(3) 1_656 1_655 ?
O16 Gd2 O3W 70.7(3) 1_656 . ?
O16 Gd2 O9 133.4(3) 1_656 . ?
O16 Gd2 O18 87.3(3) 1_656 . ?
O16 Gd2 O19 72.4(3) 1_656 . ?
O13 Gd2 O3W 143.3(3) 1_655 . ?
O13 Gd2 O9 114.3(3) 1_655 . ?
O13 Gd2 O19 77.1(3) 1_655 . ?
O1 Gd2 O16 87.0(3) 1_554 1_656 ?
O1 Gd2 O13 69.6(3) 1_554 1_655 ?
O1 Gd2 O3W 74.3(3) 1_554 . ?
O1 Gd2 O7 117.2(3) 1_554 . ?
O1 Gd2 O9 78.3(3) 1_554 . ?
O1 Gd2 O18 141.7(3) 1_554 . ?
O1 Gd2 O19 136.5(4) 1_554 . ?
O7 Gd2 O16 149.8(3) . 1_656 ?
O7 Gd2 O13 73.9(3) . 1_655 ?
O7 Gd2 O3W 130.7(3) . . ?
O7 Gd2 O9 72.6(3) . . ?
O7 Gd2 O18 83.8(3) . . ?
O7 Gd2 O19 77.5(3) . . ?
O9 Gd2 O3W 62.8(3) . . ?
O9 Gd2 O19 142.7(3) . . ?
O18 Gd2 O13 148.5(3) . 1_655 ?
O18 Gd2 O3W 68.1(3) . . ?
O18 Gd2 O9 78.5(3) . . ?
O18 Gd2 O19 76.6(3) . . ?
O19 Gd2 O3W 129.2(3) . . ?
C57 Gd3 C82 88.7(4) 1_556 . ?
O12 Gd3 C57 26.2(3) 1_556 1_556 ?
O12 Gd3 O18 102.3(3) 1_556 . ?
O12 Gd3 C82 85.9(4) 1_556 . ?
O11 Gd3 C57 26.7(3) 1_556 1_556 ?
O11 Gd3 O12 52.6(3) 1_556 1_556 ?
O11 Gd3 O3W 122.3(3) 1_556 . ?
O11 Gd3 O17 72.6(3) 1_556 . ?
O11 Gd3 O18 120.7(3) 1_556 . ?
O11 Gd3 C82 95.8(3) 1_556 . ?
O15 Gd3 C57 167.0(3) 1_656 1_556 ?
O15 Gd3 O12 143.8(3) 1_656 1_556 ?
O15 Gd3 O11 158.0(3) 1_656 1_556 ?
O15 Gd3 O3W 77.4(3) 1_656 . ?
O15 Gd3 O17 122.5(3) 1_656 . ?
O15 Gd3 O3 81.5(3) 1_656 . ?
O15 Gd3 O6 84.3(3) 1_656 . ?
O15 Gd3 O18 75.2(3) 1_656 . ?
O15 Gd3 O1W 81.8(3) 1_656 . ?
O15 Gd3 C82 99.6(3) 1_656 . ?
O3W Gd3 C57 95.6(3) . 1_556 ?
O3W Gd3 O12 69.8(3) . 1_556 ?
O3W Gd3 O17 84.8(3) . . ?
O3W Gd3 O18 63.3(2) . . ?
O3W Gd3 C82 73.7(3) . . ?
O17 Gd3 C57 66.9(4) . 1_556 ?
O17 Gd3 O12 70.1(4) . 1_556 ?
O17 Gd3 O18 48.2(3) . . ?
O17 Gd3 C82 23.3(3) . . ?
O3 Gd3 C57 86.2(3) . 1_556 ?
O3 Gd3 O12 75.7(3) . 1_556 ?
O3 Gd3 O11 93.8(3) . 1_556 ?
O3 Gd3 O3W 75.0(3) . . ?
O3 Gd3 O17 144.5(3) . . ?
O3 Gd3 O18 135.5(3) . . ?
O3 Gd3 O1W 71.0(3) . . ?
O3 Gd3 C82 147.6(3) . . ?
O6 Gd3 C57 108.1(4) . 1_556 ?
O6 Gd3 O12 130.1(3) . 1_556 ?
O6 Gd3 O11 86.8(3) . 1_556 ?
O6 Gd3 O3W 134.6(3) . . ?
O6 Gd3 O17 70.8(3) . . ?
O6 Gd3 O3 142.6(3) . . ?
O6 Gd3 O18 72.1(3) . . ?
O6 Gd3 O1W 72.9(3) . . ?
O6 Gd3 C82 68.9(3) . . ?
O18 Gd3 C57 111.7(3) . 1_556 ?
O18 Gd3 C82 24.9(3) . . ?
O1W Gd3 C57 97.9(3) . 1_556 ?
O1W Gd3 O12 115.6(3) . 1_556 ?
O1W Gd3 O11 76.4(3) . 1_556 ?
O1W Gd3 O3W 142.2(3) . . ?
O1W Gd3 O17 132.9(3) . . ?
O1W Gd3 O18 139.6(3) . . ?
O1W Gd3 C82 141.4(3) . . ?
Gd3 O3W Gd2 112.8(3) . . ?
C39 O10 Gd1 162.3(8) . . ?
C82 O17 Gd3 102.6(8) . . ?
C19 O3 Gd3 136.4(8) . . ?
C20 O6 Gd3 141.6(8) . . ?
C38 O7 Gd2 143.3(9) . . ?
C38 O8 Gd1 129.4(8) . . ?
C39 O9 Gd2 122.2(7) . . ?
Gd2 O18 Gd3 109.4(3) . . ?
C82 O18 Gd2 128.1(8) . . ?
C82 O18 Gd3 87.9(8) . . ?
Gd1 O2W H2WA 110.7 . . ?
Gd1 O2W H2WB 109.9 . . ?
H2WA O2W H2WB 108.2 . . ?
Gd3 O1W H1WA 111.7 . . ?
Gd3 O1W H1WB 110.9 . . ?
H1WA O1W H1WB 107.3 . . ?
O7 C38 O8 124.4(12) . . ?
O7 C38 C36 118.4(10) . . ?
O8 C38 C36 117.2(11) . . ?
C67 N4 Gd1 123.5(7) . . ?
C66 N4 Gd1 118.8(7) . . ?
C66 N4 C67 117.0(10) . . ?
O10 C39 C40 116.0(10) . . ?
O9 C39 O10 125.3(10) . . ?
O9 C39 C40 118.7(9) . . ?
C31 C27 C25 123.9(10) . . ?
C28 C27 C31 114.3(11) . . ?
C28 C27 C25 121.9(11) . . ?
C50 C46 C44 122.6(12) . . ?
C50 C46 C47 116.7(11) . . ?
C47 C46 C44 120.6(12) . . ?
N4 C67 H67 117.7 . . ?
N4 C67 C68 124.5(11) . . ?
C68 C67 H67 117.7 . . ?
C77 O19 Gd2 126.4(11) . . ?
C65 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C68 C69 C65 121.4(11) . . ?
C36 C37 H37 118.6 . . ?
C32 C37 H37 118.6 . . ?
C32 C37 C36 122.7(11) . . ?
C45 C44 C46 117.8(11) . . ?
C43 C44 C46 123.8(11) . . ?
C43 C44 C45 118.4(11) . . ?
C46 C50 H50 119.4 . . ?
C46 C50 C49 121.2(12) . . ?
C49 C50 H50 119.4 . . ?
N4 C66 H66 117.4 . . ?
N4 C66 C65 125.2(11) . . ?
C65 C66 H66 117.4 . . ?
C37 C36 C38 118.5(11) . . ?
C37 C36 C35 119.2(11) . . ?
C35 C36 C38 122.3(11) . . ?
C69 C65 C66 114.8(11) . . ?
C69 C65 C63 124.8(11) . . ?
C66 C65 C63 120.3(10) . . ?
C47 N3 C48 118.0(12) . . ?
C26 C21 C20 121.2(11) . . ?
C26 C21 C22 119.8(12) . . ?
C22 C21 C20 119.0(11) . . ?
C59 C64 H64 119.3 . . ?
C59 C64 C63 121.4(11) . . ?
C63 C64 H64 119.3 . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C15 C14 C13 122.3(12) . . ?
C31 C30 C32 121.8(12) . . ?
C31 C30 C29 117.4(11) . . ?
C29 C30 C32 120.8(11) . . ?
C21 C26 H26 119.5 . . ?
C21 C26 C25 121.0(11) . . ?
C25 C26 H26 119.5 . . ?
C29 N2 C28 117.5(11) . . ?
C14 C13 C10 121.2(12) . . ?
C18 C13 C14 116.5(12) . . ?
C18 C13 C10 122.3(12) . . ?
C67 C68 C70 121.1(10) . . ?
C67 C68 C69 116.9(10) . . ?
C69 C68 C70 122.0(10) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.9(13) . . ?
C10 C9 H9 119.1 . . ?
C45 C40 C39 119.7(10) . . ?
C41 C40 C39 120.6(10) . . ?
C41 C40 C45 119.6(11) . . ?
N3 C48 H48 118.3 . . ?
N3 C48 C49 123.3(11) . . ?
C49 C48 H48 118.3 . . ?
C36 C35 H35 120.2 . . ?
C34 C35 C36 119.6(12) . . ?
C34 C35 H35 120.2 . . ?
C46 C47 H47 118.1 . . ?
N3 C47 C46 123.7(13) . . ?
N3 C47 H47 118.1 . . ?
C9 C8 C6 121.9(12) . . ?
C9 C8 C12 115.2(12) . . ?
C12 C8 C6 122.8(12) . . ?
C14 C15 C19 119.5(12) . . ?
C14 C15 C16 118.6(12) . . ?
C16 C15 C19 121.9(12) . . ?
C27 C31 H31 119.2 . . ?
C30 C31 C27 121.5(11) . . ?
C30 C31 H31 119.2 . . ?
O5 C20 C21 118.2(11) . . ?
O6 C20 O5 125.6(12) . . ?
O6 C20 C21 116.2(11) . . ?
C37 C32 C30 121.3(11) . . ?
C37 C32 C33 117.1(12) . . ?
C33 C32 C30 121.6(12) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 120.9(13) . . ?
C34 C33 H33 119.5 . . ?
O3 C19 O4 125.4(13) . . ?
O3 C19 C15 119.8(12) . . ?
O4 C19 C15 114.8(12) . . ?
C64 C63 C65 120.9(11) . . ?
C64 C63 C62 117.2(11) . . ?
C62 C63 C65 121.9(11) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.1(13) . . ?
C33 C34 H34 119.9 . . ?
C26 C25 C27 121.7(11) . . ?
C24 C25 C27 119.8(11) . . ?
C24 C25 C26 118.5(12) . . ?
C30 C29 H29 118.6 . . ?
N2 C29 C30 122.9(12) . . ?
N2 C29 H29 118.6 . . ?
C9 C10 C13 122.3(13) . . ?
C11 C10 C13 121.8(12) . . ?
C11 C10 C9 115.9(13) . . ?
C44 C45 H45 119.9 . . ?
C40 C45 C44 120.3(11) . . ?
C40 C45 H45 119.9 . . ?
C50 C49 C51 122.1(12) . . ?
C48 C49 C51 120.9(11) . . ?
C48 C49 C50 116.9(12) . . ?
C27 C28 H28 116.8 . . ?
N2 C28 C27 126.4(12) . . ?
N2 C28 H28 116.8 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 C63 119.9(12) . . ?
C61 C62 H62 120.0 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(13) . . ?
C17 C16 H16 119.4 . . ?
C40 C41 H41 120.8 . . ?
C42 C41 C40 118.4(12) . . ?
C42 C41 H41 120.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(14) . . ?
C18 C17 H17 120.1 . . ?
C25 C24 H24 119.2 . . ?
C23 C24 C25 121.5(13) . . ?
C23 C24 H24 119.2 . . ?
O17 C82 Gd3 54.1(7) . . ?
O17 C82 O18 121.2(13) . . ?
O18 C82 Gd3 67.2(7) . . ?
C8 C12 H12 117.0 . . ?
N1 C12 C8 126.0(13) . . ?
N1 C12 H12 117.0 . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.5(13) . . ?
C23 C22 H22 120.8 . . ?
C13 C18 C17 121.5(13) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 119.9(13) . . ?
C42 C43 H43 120.0 . . ?
C60 C61 C62 123.7(12) . . ?
C60 C61 H61 118.2 . . ?
C62 C61 H61 118.2 . . ?
C24 C23 C22 120.7(14) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C41 C42 H42 118.5 . . ?
C43 C42 C41 123.1(13) . . ?
C43 C42 H42 118.5 . . ?
O19 C77 H77 122.8 . . ?
O19 C77 H83 116.3 . . ?
O19 C77 N5B 114(2) . . ?
O19 C77 N5A 127(2) . . ?
N5B C77 H77 122.8 . . ?
N5A C77 H83 116.3 . . ?
C10 C11 H11 117.3 . . ?
N1 C11 C10 125.4(14) . . ?
N1 C11 H11 117.3 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78A C79 H79A 109.5 . . ?
C78A C79 H79B 109.5 . . ?
C78A C79 H79C 109.5 . . ?
C12 N1 C11 115.6(12) . . ?
C79 C78A H78A 113.9 . . ?
C79 C78A H78B 113.9 . . ?
C79 C78A H10A 108.2 . . ?
C79 C78A H10B 108.2 . . ?
C79 C78A N5A 117(3) . . ?
H78A C78A H78B 111.1 . . ?
H10A C78A H10B 107.3 . . ?
N5B C78A C79 89(3) . . ?
N5B C78A H78A 113.9 . . ?
N5B C78A H78B 113.9 . . ?
N5A C78A H10A 108.2 . . ?
N5A C78A H10B 108.2 . . ?
C77 N5B C78A 115(3) . . ?
C77 N5B C80 96(3) . . ?
C78A N5B C80 101(3) . . ?
N5B C80 H80A 110.5 . . ?
N5B C80 H80B 110.5 . . ?
H80A C80 H80B 108.7 . . ?
H4AA C80 H4AB 105.9 . . ?
C81 C80 N5B 106(3) . . ?
C81 C80 H80A 110.5 . . ?
C81 C80 H80B 110.5 . . ?
C81 C80 H4AA 105.2 . . ?
C81 C80 H4AB 105.2 . . ?
C81 C80 N5A 128(4) . . ?
N5A C80 H4AA 105.2 . . ?
N5A C80 H4AB 105.2 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 N5A C78A 114(2) . . ?
C77 N5A C80 127(3) . . ?
C80 N5A C78A 118(2) . . ?
H86A C86 H86B 108.1 . . ?
C87 C86 H86A 109.5 . . ?
C87 C86 H86B 109.5 . . ?
N6 C86 H86A 109.5 . . ?
N6 C86 H86B 109.5 . . ?
N6 C86 C87 111(2) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
C86 N6 C84 116(3) . . ?
C83 N6 C86 128(3) . . ?
C83 N6 C84 117(3) . . ?
C85 C84 H84A 110.6 . . ?
C85 C84 H84B 110.6 . . ?
N6 C84 C85 106(3) . . ?
N6 C84 H84A 110.6 . . ?
N6 C84 H84B 110.6 . . ?
H84A C84 H84B 108.7 . . ?
O1BA C83 N6 115(3) . . ?
O1BA C83 H8AA 122.7 . . ?
N6 C83 H8AA 122.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C53 C52 C51 C56 -3(2) . . . . ?
C53 C52 C51 C49 -179.1(15) . . . . ?
C53 C54 C55 C56 -2(2) . . . . ?
C53 C54 C55 C57 177.8(14) . . . . ?
C52 C53 C54 C55 1(3) . . . . ?
C52 C51 C49 C50 -145.8(14) . . . . ?
C52 C51 C49 C48 35(2) . . . . ?
C56 C51 C49 C50 38.2(19) . . . . ?
C56 C51 C49 C48 -141.0(13) . . . . ?
C54 C53 C52 C51 2(3) . . . . ?
C51 C56 C55 C54 1(2) . . . . ?
C51 C56 C55 C57 -179.3(11) . . . . ?
O12 C57 C55 C56 -179.8(12) . . . . ?
O12 C57 C55 C54 0.3(19) . . . . ?
O12 C57 O11 Gd3 -9.0(13) . . . 1_554 ?
C55 C56 C51 C52 2(2) . . . . ?
C55 C56 C51 C49 178.1(11) . . . . ?
C55 C57 O12 Gd3 -169.5(10) . . . 1_554 ?
C55 C57 O11 Gd3 169.4(10) . . . 1_554 ?
O11 C57 O12 Gd3 8.8(12) . . . 1_554 ?
O11 C57 C55 C56 1.8(18) . . . . ?
O11 C57 C55 C54 -178.1(12) . . . . ?
C71 C70 C75 C74 4(2) . . . . ?
C71 C70 C68 C67 11.9(18) . . . . ?
C71 C70 C68 C69 -168.2(12) . . . . ?
C70 C71 C72 C73 1(2) . . . . ?
C76 C74 C75 C70 178.2(12) . . . . ?
C73 C74 C75 C70 -6(2) . . . . ?
C72 C71 C70 C75 -1(2) . . . . ?
C72 C71 C70 C68 -177.3(12) . . . . ?
C72 C73 C74 C76 -178.6(13) . . . . ?
C72 C73 C74 C75 5(2) . . . . ?
C74 C76 O15 Gd3 163.9(9) . . . 1_454 ?
C74 C76 O16 Gd2 156.1(9) . . . 1_454 ?
C74 C73 C72 C71 -3(3) . . . . ?
C75 C70 C68 C67 -163.8(12) . . . . ?
C75 C70 C68 C69 16.1(18) . . . . ?
O15 C76 C74 C73 -170.1(13) . . . . ?
O15 C76 C74 C75 6(2) . . . . ?
O15 C76 O16 Gd2 -21(2) . . . 1_454 ?
O16 C76 C74 C73 13(2) . . . . ?
O16 C76 C74 C75 -171.2(12) . . . . ?
O16 C76 O15 Gd3 -19(2) . . . 1_454 ?
C59 C58 O13 Gd1 169.8(12) . . . 1_455 ?
C59 C58 O13 Gd2 47(4) . . . 1_455 ?
C59 C58 O14 Gd1 -168.0(9) . . . 1_455 ?
C59 C60 C61 C62 1(3) . . . . ?
C59 C64 C63 C65 -178.1(12) . . . . ?
C59 C64 C63 C62 2(2) . . . . ?
C58 C59 C60 C61 175.8(14) . . . . ?
C58 C59 C64 C63 -177.3(12) . . . . ?
O13 C58 O14 Gd1 8.9(14) . . . 1_455 ?
O14 C58 O13 Gd1 -7.0(11) . . . 1_455 ?
O14 C58 O13 Gd2 -129(3) . . . 1_455 ?
C60 C59 C58 O13 11(2) . . . . ?
C60 C59 C58 O14 -172.6(12) . . . . ?
C60 C59 C58 Gd1 152(3) . . . 1_455 ?
C60 C59 C64 C63 2(2) . . . . ?
C6 C5 C4 C3 -7(2) . . . . ?
C6 C7 C2 C3 1.3(19) . . . . ?
C6 C7 C2 C1 172.5(12) . . . . ?
C6 C8 C12 N1 -176.6(15) . . . . ?
C5 C6 C7 C2 -2(2) . . . . ?
C5 C6 C8 C9 143.2(14) . . . . ?
C5 C6 C8 C12 -39(2) . . . . ?
C3 C2 C1 O1 11.9(19) . . . . ?
C3 C2 C1 O2 -170.6(12) . . . . ?
C4 C3 C2 C7 -4(2) . . . . ?
C4 C3 C2 C1 -174.8(13) . . . . ?
C7 C6 C5 C4 4(2) . . . . ?
C7 C6 C8 C9 -45(2) . . . . ?
C7 C6 C8 C12 133.1(15) . . . . ?
C7 C2 C1 O1 -159.3(12) . . . . ?
C7 C2 C1 O2 18.2(19) . . . . ?
C2 C3 C4 C5 6(2) . . . . ?
C2 C1 O1 Gd2 -155.9(13) . . . 1_556 ?
C2 C1 O2 Gd1 -178.8(8) . . . 1_556 ?
O1 C1 O2 Gd1 -2(2) . . . 1_556 ?
O2 C1 O1 Gd2 27(3) . . . 1_556 ?
Gd1 C58 O13 Gd2 -122(3) 1_455 . . 1_455 ?
Gd1 O10 C39 O9 31(4) . . . . ?
Gd1 O10 C39 C40 -150(2) . . . . ?
Gd1 O8 C38 O7 0.9(19) . . . . ?
Gd1 O8 C38 C36 -179.8(8) . . . . ?
Gd1 N4 C67 C68 -168.8(9) . . . . ?
Gd1 N4 C66 C65 168.5(10) . . . . ?
Gd2 O7 C38 O8 -55(2) . . . . ?
Gd2 O7 C38 C36 125.3(12) . . . . ?
Gd2 O9 C39 O10 -3.3(18) . . . . ?
Gd2 O9 C39 C40 178.1(8) . . . . ?
Gd2 O18 C82 Gd3 -113.1(9) . . . . ?
Gd2 O18 C82 O17 -110.5(13) . . . . ?
Gd2 O19 C77 N5B 175(2) . . . . ?
Gd2 O19 C77 N5A -150.8(19) . . . . ?
Gd3 O17 C82 O18 -3.0(15) . . . . ?
Gd3 O3 C19 O4 -13(2) . . . . ?
Gd3 O3 C19 C15 169.2(9) . . . . ?
Gd3 O6 C20 O5 -20(2) . . . . ?
Gd3 O6 C20 C21 162.3(9) . . . . ?
Gd3 O18 C82 O17 2.6(13) . . . . ?
O10 C39 C40 C45 1.8(18) . . . . ?
O10 C39 C40 C41 178.1(12) . . . . ?
O7 C38 C36 C37 -19.4(19) . . . . ?
O7 C38 C36 C35 161.5(13) . . . . ?
O8 C38 C36 C37 161.3(12) . . . . ?
O8 C38 C36 C35 -17.9(19) . . . . ?
O9 C39 C40 C45 -179.5(12) . . . . ?
O9 C39 C40 C41 -3(2) . . . . ?
C38 C36 C35 C34 173.6(14) . . . . ?
N4 C67 C68 C70 179.1(11) . . . . ?
N4 C67 C68 C69 -0.8(18) . . . . ?
N4 C66 C65 C69 2(2) . . . . ?
N4 C66 C65 C63 -173.3(12) . . . . ?
C39 C40 C45 C44 174.1(12) . . . . ?
C39 C40 C41 C42 -175.0(14) . . . . ?
C27 C25 C24 C23 -178.3(16) . . . . ?
C46 C44 C45 C40 -175.4(11) . . . . ?
C46 C44 C43 C42 174.0(15) . . . . ?
C46 C50 C49 C51 -177.1(12) . . . . ?
C46 C50 C49 C48 2.1(19) . . . . ?
C67 N4 C66 C65 -2.2(19) . . . . ?
O19 C77 N5B C78A 52(4) . . . . ?
O19 C77 N5B C80 157(2) . . . . ?
O19 C77 N5A C78A -15(4) . . . . ?
O19 C77 N5A C80 173(3) . . . . ?
C69 C65 C63 C64 -11(2) . . . . ?
C69 C65 C63 C62 168.8(14) . . . . ?
C37 C36 C35 C34 -6(2) . . . . ?
C37 C32 C33 C34 2(2) . . . . ?
C44 C46 C50 C49 173.9(11) . . . . ?
C44 C46 C47 N3 -175.8(11) . . . . ?
C44 C43 C42 C41 5(3) . . . . ?
C50 C46 C44 C45 -31.7(18) . . . . ?
C50 C46 C44 C43 148.5(14) . . . . ?
C50 C46 C47 N3 0.0(19) . . . . ?
C66 N4 C67 C68 1.5(18) . . . . ?
C66 C65 C63 C64 163.8(12) . . . . ?
C66 C65 C63 C62 -16(2) . . . . ?
C36 C37 C32 C30 178.3(13) . . . . ?
C36 C37 C32 C33 -3(2) . . . . ?
C36 C35 C34 C33 5(2) . . . . ?
C65 C69 C68 C70 -179.1(11) . . . . ?
C65 C69 C68 C67 0.9(18) . . . . ?
C65 C63 C62 C61 176.2(15) . . . . ?
N3 C48 C49 C51 178.5(12) . . . . ?
N3 C48 C49 C50 -1(2) . . . . ?
C21 C26 C25 C27 179.4(13) . . . . ?
C21 C26 C25 C24 1(2) . . . . ?
C21 C22 C23 C24 -2(3) . . . . ?
C64 C59 C58 O13 -170.4(12) . . . . ?
C64 C59 C58 O14 6.4(19) . . . . ?
C64 C59 C58 Gd1 -29(4) . . . 1_455 ?
C64 C59 C60 C61 -3(2) . . . . ?
C64 C63 C62 C61 -4(2) . . . . ?
C14 C13 C10 C9 29(2) . . . . ?
C14 C13 C10 C11 -149.3(16) . . . . ?
C14 C13 C18 C17 1(2) . . . . ?
C14 C15 C19 O3 -1(2) . . . . ?
C14 C15 C19 O4 -179.0(13) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C30 C32 C33 C34 -179.2(15) . . . . ?
C26 C21 C20 O5 177.6(12) . . . . ?
C26 C21 C20 O6 -4.0(19) . . . . ?
C26 C21 C22 C23 4(2) . . . . ?
C26 C25 C24 C23 0(2) . . . . ?
C13 C14 C15 C19 -175.1(13) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C13 C10 C11 N1 179.9(16) . . . . ?
C68 C70 C75 C74 179.5(12) . . . . ?
C68 C69 C65 C66 -1.5(18) . . . . ?
C68 C69 C65 C63 173.9(12) . . . . ?
C9 C8 C12 N1 2(2) . . . . ?
C9 C10 C11 N1 1(3) . . . . ?
C40 C41 C42 C43 -3(3) . . . . ?
C48 N3 C47 C46 1.3(19) . . . . ?
C47 C46 C44 C45 143.9(13) . . . . ?
C47 C46 C44 C43 -36.0(19) . . . . ?
C47 C46 C50 C49 -1.8(18) . . . . ?
C47 N3 C48 C49 -1(2) . . . . ?
C8 C6 C5 C4 176.0(14) . . . . ?
C8 C6 C7 C2 -173.6(12) . . . . ?
C8 C9 C10 C13 -179.9(13) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C8 C12 N1 C11 -2(3) . . . . ?
C15 C14 C13 C10 -179.6(14) . . . . ?
C15 C14 C13 C18 -2(2) . . . . ?
C15 C16 C17 C18 0(3) . . . . ?
C31 C27 C25 C26 -28(2) . . . . ?
C31 C27 C25 C24 150.4(14) . . . . ?
C31 C27 C28 N2 -1(2) . . . . ?
C31 C30 C32 C37 31(2) . . . . ?
C31 C30 C32 C33 -147.9(14) . . . . ?
C31 C30 C29 N2 0(2) . . . . ?
C20 C21 C26 C25 177.4(12) . . . . ?
C20 C21 C22 C23 -176.7(15) . . . . ?
C32 C37 C36 C38 -174.4(13) . . . . ?
C32 C37 C36 C35 5(2) . . . . ?
C32 C30 C31 C27 178.8(12) . . . . ?
C32 C30 C29 N2 -178.8(14) . . . . ?
C32 C33 C34 C35 -3(2) . . . . ?
C19 C15 C16 C17 176.2(15) . . . . ?
C63 C62 C61 C60 2(3) . . . . ?
C25 C27 C31 C30 -179.7(13) . . . . ?
C25 C27 C28 N2 179.1(15) . . . . ?
C25 C24 C23 C22 1(3) . . . . ?
C29 C30 C31 C27 0(2) . . . . ?
C29 C30 C32 C37 -150.5(14) . . . . ?
C29 C30 C32 C33 31(2) . . . . ?
C29 N2 C28 C27 1(3) . . . . ?
C10 C13 C18 C17 178.2(16) . . . . ?
C10 C9 C8 C6 178.1(14) . . . . ?
C10 C9 C8 C12 0(2) . . . . ?
C10 C11 N1 C12 0(3) . . . . ?
C45 C44 C43 C42 -6(2) . . . . ?
C45 C40 C41 C42 1(2) . . . . ?
C28 C27 C31 C30 1(2) . . . . ?
C28 C27 C25 C26 151.6(15) . . . . ?
C28 C27 C25 C24 -30(2) . . . . ?
C28 N2 C29 C30 -1(2) . . . . ?
C16 C15 C19 O3 -178.2(13) . . . . ?
C16 C15 C19 O4 4(2) . . . . ?
C16 C17 C18 C13 0(3) . . . . ?
C41 C40 C45 C44 -2.2(19) . . . . ?
C22 C21 C26 C25 -3(2) . . . . ?
C22 C21 C20 O5 -2.1(19) . . . . ?
C22 C21 C20 O6 176.3(13) . . . . ?
C18 C13 C10 C9 -148.0(16) . . . . ?
C18 C13 C10 C11 33(2) . . . . ?
C43 C44 C45 C40 4.5(19) . . . . ?
C77 N5B C80 C81 145(3) . . . . ?
C77 N5B C80 N5A -48(5) . . . . ?
C79 C78A N5B C77 -133(4) . . . . ?
C79 C78A N5B C80 125(3) . . . . ?
C79 C78A N5A C77 -84(3) . . . . ?
C79 C78A N5A C80 89(4) . . . . ?
C78A N5B C80 C81 -98(4) . . . . ?
C78A N5B C80 N5A 69(6) . . . . ?
N5B C77 N5A C78A 61(5) . . . . ?
N5B C77 N5A C80 -111(6) . . . . ?
N5B C78A N5A C77 -69(4) . . . . ?
N5B C78A N5A C80 104(5) . . . . ?
N5B C80 N5A C77 96(7) . . . . ?
N5B C80 N5A C78A -76(6) . . . . ?
C81 C80 N5A C77 112(5) . . . . ?
C81 C80 N5A C78A -59(6) . . . . ?
N5A C77 N5B C78A -70(5) . . . . ?
N5A C77 N5B C80 35(4) . . . . ?
N5A C78A N5B C77 61(4) . . . . ?
N5A C78A N5B C80 -42(3) . . . . ?
C86 N6 C84 C85 84(3) . . . . ?
C86 N6 C83 O1BA 4(6) . . . . ?
C87 C86 N6 C84 97(3) . . . . ?
C87 C86 N6 C83 -86(4) . . . . ?
C84 N6 C83 O1BA -179(4) . . . . ?
C83 N6 C84 C85 -94(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
