# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_p170416
_database_code_depnum_ccdc_archive 'CCDC 1563406'
_audit_update_record             
;
2017-07-20 deposited with the CCDC.
2018-04-26 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H52 Eu3 N7 O17, 2(H2 O), 3(C3 H7 N O)'
_chemical_formula_sum            'C85 H77 Eu3 N10 O22'
_chemical_formula_weight         2046.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O Eu'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.5999(5)
_cell_length_b                   17.7683(6)
_cell_length_c                   31.8703(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.663(4)
_cell_angle_gamma                90
_cell_volume                     8267.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14469
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.8520
_cell_measurement_theta_min      3.0730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            35964
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.989
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  44.00   1.00    5.00    --   18.94  57.00  60.00   39
  2  ω    -11.00  15.00   1.00    5.00    --   18.94  77.00 150.00   26
  3  ω    -14.00  12.00   1.00    5.00    --  -19.25 -87.00 131.00   26
  4  ω    -87.00   1.00   1.00    5.00    --  -19.25 -57.00  60.00   88
  5  ω    -38.00  43.00   1.00    5.00    --  -19.25  57.00-180.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0202762000
_diffrn_orient_matrix_UB_12      0.0081904000
_diffrn_orient_matrix_UB_13      0.0196115000
_diffrn_orient_matrix_UB_21      -0.0059603000
_diffrn_orient_matrix_UB_22      -0.0390244000
_diffrn_orient_matrix_UB_23      0.0037273000
_diffrn_orient_matrix_UB_31      0.0437117000
_diffrn_orient_matrix_UB_32      -0.0015302000
_diffrn_orient_matrix_UB_33      0.0098968000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12140
_reflns_number_total             14569
_reflns_odcompleteness_completeness 99.78
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.431
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         14569
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.046
_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)+(0.0480P)²+15.3701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1038
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H13-O13
 0.85 with sigma of 0.02
 O14-H14
 0.85 with sigma of 0.02
 H21B-H81A
 2.15 with sigma of 0.02
 C76B-N7 \\sim N7-C76A
 with sigma of 0.02
 O19-C81 \\sim O18_$1-C79_$1
 with sigma of 0.02
 N9-C80 \\sim C77_$1-N8_$1
 with sigma of 0.02
 N8-O18 \\sim O19_$1-N9_$1
 with sigma of 0.02
 O20A-C83 \\sim C83-O20B
 with sigma of 0.02
 C84-N10 \\sim N10-C85
 with sigma of 0.02
3. Restrained planarity
 N9, O19, C80, C82, C81
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N9 \\sim O19 \\sim C80 \\sim C82 \\sim C81: within 3.8A with sigma of 0.005 and
sigma for terminal atoms of 0.005
Uanis(C76A) \\sim Ueq, Uanis(C76B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C81) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(O19) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.005
Uanis(N8) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(N10)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C83) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C77)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C84) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C76B) = Uanis(C76A)
Uanis(O20A) = Uanis(O20B)
5. Others
 Sof(C76B)=Sof(H76A)=Sof(H76B)=Sof(H76C)=1-FVAR(1)
 Sof(C76A)=Sof(H76D)=Sof(H76E)=Sof(H76F)=FVAR(1)
 Sof(O20B)=1-FVAR(2)
 Sof(O20A)=FVAR(2)
6.a Riding coordinates:
 O22(H22A,H22B), C78(H78A,H78B,H78C), C5(H5), C74(H74), O21(H21A,H21B),
 C83(H83), C85(H85A,H85B,H85C), C75(H75A,H75B,H75C), C79(H79A,H79B,H79C),
 C76B(H76A,H76B,H76C), C80(H80), C82(H82A,H82B,H82C), C77(H77), C81(H81A,H81B,
 H81C), C76A(H76D,H76E,H76F), C84(H84A,H84B,H84C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C54(H54), C43(H43), C44(H44), C71(H71), C46(H46), C30(H30), C52(H52),
 C21(H21), C51(H51), C15(H15), C4(H4), C68(H68), C37(H37), C40(H40), C29(H29),
 C67(H67), C27(H27), C28(H28), C16(H16), C19(H19), C36(H36), C9(H9), C12(H12),
 C64(H64), C22(H22), C13(H13A), C55(H55), C45(H45), C72(H72), C38(H38), C6(H6),
 C62(H62), C20(H20), C57(H57), C61(H61), C33(H33), C60(H60), C39(H39), C63(H63),
  C14(H14A)
;
_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
Eu1 Eu 0.59435(2) 0.57589(2) 0.51194(2) 0.02402(7) Uani 1 1 d . . . . .
Eu2 Eu 0.85804(2) 0.49759(2) 0.49869(2) 0.02602(8) Uani 1 1 d . . . . .
Eu3 Eu 0.64565(2) 0.43799(2) 0.43023(2) 0.02625(8) Uani 1 1 d . . . . .
O22 O 0.3932(3) 0.8202(3) 0.60168(15) 0.0573(12) Uani 1 1 d . . . . .
H22A H 0.3791 0.7802 0.5884 0.086 Uiso 1 1 d R . . . .
H22B H 0.3524 0.8296 0.6197 0.086 Uiso 1 1 d R . . . .
O13 O 0.7199(2) 0.53765(19) 0.46737(11) 0.0268(7) Uani 1 1 d D . . . .
O3 O 0.6752(3) 1.3070(2) 0.45039(12) 0.0377(9) Uani 1 1 d . . . . .
O11 O 0.7171(2) 0.9267(2) 0.10495(12) 0.0386(9) Uani 1 1 d . . . . .
O5 O 0.5196(2) 0.6020(2) 0.57880(11) 0.0295(8) Uani 1 1 d . . . . .
O8 O 0.6750(2) 0.9532(2) 0.93288(11) 0.0312(8) Uani 1 1 d . . . . .
O1 O 0.7122(2) 0.6647(2) 0.52725(12) 0.0321(8) Uani 1 1 d . . . . .
N1 N 0.9203(3) 1.0119(2) 0.54621(15) 0.0364(11) Uani 1 1 d . . . . .
O15 O 0.9941(2) 0.4333(2) 0.52043(12) 0.0328(8) Uani 1 1 d . . . . .
O4 O 0.7571(2) 1.38876(19) 0.48632(11) 0.0312(8) Uani 1 1 d . . . . .
O17 O 0.5344(3) 0.6982(2) 0.49786(12) 0.0371(9) Uani 1 1 d . . . . .
O10 O 0.5466(2) 0.5647(2) 0.43745(11) 0.0315(8) Uani 1 1 d . . . . .
N4 N 1.2316(3) 0.8354(3) 0.65163(17) 0.0496(13) Uani 1 1 d . . . . .
O7 O 0.8135(2) 1.00293(19) 0.94130(11) 0.0305(8) Uani 1 1 d . . . . .
C3 C 0.9355(4) 0.7424(3) 0.55070(18) 0.0359(13) Uani 1 1 d . . . . .
H3 H 0.9697 0.6983 0.5523 0.043 Uiso 1 1 calc R . . . .
O6 O 0.4247(2) 0.6335(2) 0.62909(12) 0.0393(9) Uani 1 1 d . . . . .
C54 C 0.5702(4) 0.6711(3) 0.34105(18) 0.0375(13) Uani 1 1 d . . . . .
H54 H 0.6214 0.6469 0.3304 0.045 Uiso 1 1 calc R . . . .
O9 O 0.6240(3) 0.5381(2) 0.38040(12) 0.0390(9) Uani 1 1 d . . . . .
O12 O 0.5931(3) 0.9450(2) 0.06484(12) 0.0431(10) Uani 1 1 d . . . . .
C43 C 0.8825(4) 0.9412(3) 0.81801(17) 0.0321(12) Uani 1 1 d . . . . .
H43 H 0.9374 0.9565 0.8063 0.039 Uiso 1 1 calc R . . . .
N7 N 0.5350(5) 0.8244(3) 0.5027(3) 0.082(2) Uani 1 1 d D . . . .
O16 O 1.1162(3) 0.3934(3) 0.55418(15) 0.0528(12) Uani 1 1 d . . . . .
O2 O 0.8452(2) 0.60651(19) 0.53798(12) 0.0324(8) Uani 1 1 d . . . . .
C44 C 0.8589(3) 0.9652(3) 0.85775(16) 0.0304(12) Uani 1 1 d . . . . .
H44 H 0.8993 0.9960 0.8726 0.036 Uiso 1 1 calc R . . . .
C50 C 0.5348(4) 0.6497(3) 0.37999(16) 0.0331(12) Uani 1 1 d . . . . .
C78 C 0.5582(7) 0.9693(6) 0.6676(3) 0.098(3) Uani 1 1 d . U . . .
H78A H 0.5310 0.9216 0.6608 0.146 Uiso 1 1 d R . . . .
H78B H 0.5113 1.0071 0.6690 0.146 Uiso 1 1 d R . . . .
H78C H 0.5891 0.9659 0.6943 0.146 Uiso 1 1 d R . . . .
C71 C 0.6107(4) 0.9104(4) 0.1759(2) 0.0502(17) Uani 1 1 d . . . . .
H71 H 0.6740 0.9056 0.1784 0.060 Uiso 1 1 calc R . . . .
C46 C 0.7169(4) 0.8989(3) 0.85324(17) 0.0345(12) Uani 1 1 d . . . . .
H46 H 0.6609 0.8855 0.8647 0.041 Uiso 1 1 calc R . . . .
O14 O 0.5687(2) 0.44681(19) 0.49414(10) 0.0253(7) Uani 1 1 d D . . . .
C30 C 0.7403(4) 0.6984(3) 0.64460(17) 0.0368(13) Uani 1 1 d . . . . .
H30 H 0.8004 0.6877 0.6373 0.044 Uiso 1 1 calc R . . . .
C52 C 0.4187(4) 0.7455(3) 0.37392(17) 0.0378(13) Uani 1 1 d . . . . .
H52 H 0.3696 0.7711 0.3855 0.045 Uiso 1 1 calc R . . . .
C69 C 0.5720(4) 0.9279(3) 0.13728(18) 0.0383(13) Uani 1 1 d . . . . .
C21 C 0.9053(4) 1.2168(3) 0.5464(2) 0.0474(16) Uani 1 1 d . . . . .
H21 H 0.9492 1.2283 0.5668 0.057 Uiso 1 1 calc R . . . .
C51 C 0.4610(4) 0.6886(3) 0.39642(17) 0.0349(12) Uani 1 1 d . . . . .
H51 H 0.4398 0.6762 0.4229 0.042 Uiso 1 1 calc R . . . .
N3 N 0.7810(3) 0.8254(3) 0.73331(14) 0.0336(10) Uani 1 1 d . . . . .
N9 N 0.9223(8) 0.6655(7) 0.3176(4) 0.155(2) Uani 1 1 d D U . . .
C5 C 0.7937(4) 0.8045(3) 0.5402(2) 0.0529(18) Uani 1 1 d . . . . .
H5 H 0.7312 0.8026 0.5344 0.064 Uiso 1 1 d R . . . .
C15 C 1.2183(5) 1.1164(4) 0.6103(3) 0.080(3) Uani 1 1 d . . . . .
H15 H 1.1762 1.1554 0.6125 0.097 Uiso 1 1 calc R . . . .
C4 C 0.9784(4) 0.8116(3) 0.55654(18) 0.0353(13) Uani 1 1 d . . . . .
H4 H 1.0410 0.8133 0.5622 0.042 Uiso 1 1 calc R . . . .
N6 N -0.0245(4) 0.9267(4) 0.2900(2) 0.079(2) Uani 1 1 d . . . . .
C42 C 0.8231(3) 0.8935(3) 0.79541(16) 0.0317(12) Uani 1 1 d . . . . .
N5 N 0.4468(3) 0.8431(3) 0.27286(15) 0.0385(11) Uani 1 1 d . . . . .
C68 C 0.4772(4) 0.9378(3) 0.13431(18) 0.0369(13) Uani 1 1 d . . . . .
H68 H 0.4504 0.9507 0.1087 0.044 Uiso 1 1 calc R . . . .
N10 N 0.7894(5) 0.8960(5) 0.2449(3) 0.092(2) Uani 1 1 d D U . . .
N2 N 1.3725(4) 1.0711(3) 0.6244(3) 0.083(2) Uani 1 1 d . . . . .
C2 C 0.8427(3) 0.7388(3) 0.54261(17) 0.0312(12) Uani 1 1 d . . . . .
C37 C 1.1727(4) 0.7817(4) 0.6419(2) 0.0507(16) Uani 1 1 d . . . . .
H37 H 1.1919 0.7431 0.6244 0.061 Uiso 1 1 calc R . . . .
C18 C 0.8937(4) 1.1426(3) 0.53340(19) 0.0376(13) Uani 1 1 d . . . . .
C40 C 0.9367(4) 0.8678(3) 0.73794(17) 0.0358(13) Uani 1 1 d . . . . .
H40 H 0.9818 0.8934 0.7530 0.043 Uiso 1 1 calc R . . . .
C47 C 0.7776(3) 0.9450(3) 0.87589(16) 0.0288(11) Uani 1 1 d . . . . .
C74 C 0.5295(5) 0.7567(4) 0.5174(3) 0.066(2) Uani 1 1 d . . . . .
H74 H 0.5209 0.7524 0.5462 0.079 Uiso 1 1 d R . . . .
C29 C 0.6694(4) 0.6611(3) 0.62487(17) 0.0361(13) Uani 1 1 d . . . . .
H29 H 0.6819 0.6256 0.6043 0.043 Uiso 1 1 calc R . . . .
C67 C 0.4232(4) 0.9285(3) 0.16924(18) 0.0381(13) Uani 1 1 d . . . . .
H67 H 0.3603 0.9364 0.1671 0.046 Uiso 1 1 calc R . . . .
C17 C 0.9545(4) 1.0813(3) 0.54836(18) 0.0371(13) Uani 1 1 d . . . . .
C23 C 0.7873(4) 1.2587(3) 0.49849(18) 0.0345(12) Uani 1 1 d . . . . .
C27 C 0.5611(4) 0.7294(3) 0.66616(17) 0.0370(13) Uani 1 1 d . . . . .
H27 H 0.5010 0.7404 0.6734 0.044 Uiso 1 1 calc R . . . .
C28 C 0.6329(4) 0.7662(3) 0.68579(18) 0.0403(14) Uani 1 1 d . . . . .
H28 H 0.6204 0.8013 0.7066 0.048 Uiso 1 1 calc R . . . .
C16 C 1.0440(4) 1.0952(3) 0.56188(19) 0.0394(13) Uani 1 1 d . . . . .
H16 H 1.0670 1.1440 0.5618 0.047 Uiso 1 1 calc R . . . .
C11 C 1.1939(4) 1.0485(3) 0.5918(2) 0.0470(16) Uani 1 1 d . . . . .
C19 C 0.8227(4) 1.1268(3) 0.5052(2) 0.0434(14) Uani 1 1 d . . . . .
H19 H 0.8098 1.0771 0.4983 0.052 Uiso 1 1 calc R . . . .
C24 C 0.7373(3) 1.3201(3) 0.47746(17) 0.0308(12) Uani 1 1 d . . . . .
C36 C 1.0827(4) 0.7796(4) 0.65653(19) 0.0441(15) Uani 1 1 d . . . . .
H36 H 1.0438 0.7406 0.6487 0.053 Uiso 1 1 calc R . . . .
C9 C 1.0613(4) 0.9641(3) 0.57453(18) 0.0352(12) Uani 1 1 d . . . . .
H9 H 1.0949 0.9232 0.5844 0.042 Uiso 1 1 calc R . . . .
C12 C 1.2613(4) 0.9941(3) 0.5895(2) 0.0481(16) Uani 1 1 d . . . . .
H12 H 1.2481 0.9481 0.5769 0.058 Uiso 1 1 calc R . . . .
C48 C 0.7533(3) 0.9683(3) 0.91965(16) 0.0278(11) Uani 1 1 d . . . . .
C41 C 0.8486(4) 0.8624(3) 0.75361(17) 0.0348(12) Uani 1 1 d . . . . .
C7 C 0.9289(4) 0.8779(3) 0.55403(18) 0.0341(12) Uani 1 1 d . . . . .
C34 C 0.9573(4) 0.8346(3) 0.69955(17) 0.0358(13) Uani 1 1 d . . . . .
C25 C 0.5031(3) 0.6356(3) 0.61364(16) 0.0308(12) Uani 1 1 d . . . . .
C64 C 0.3131(4) 0.9078(3) 0.24814(18) 0.0400(14) Uani 1 1 d . . . . .
H64 H 0.2856 0.9392 0.2283 0.048 Uiso 1 1 calc R . . . .
C22 C 0.8524(4) 1.2734(3) 0.5293(2) 0.0445(15) Uani 1 1 d . . . . .
H22 H 0.8606 1.3226 0.5386 0.053 Uiso 1 1 calc R . . . .
C8 C 0.9721(4) 0.9539(3) 0.55846(18) 0.0356(13) Uani 1 1 d . . . . .
C26 C 0.5788(4) 0.6762(3) 0.63557(16) 0.0312(12) Uani 1 1 d . . . . .
C13 C 1.3472(5) 1.0074(4) 0.6054(3) 0.060(2) Uani 1 1 d . . . . .
H13A H 1.3908 0.9696 0.6029 0.072 Uiso 1 1 calc R . . . .
C55 C 0.5285(4) 0.7287(3) 0.31849(18) 0.0380(13) Uani 1 1 d . . . . .
H55 H 0.5531 0.7438 0.2930 0.046 Uiso 1 1 calc R . . . .
C45 C 0.7403(4) 0.8734(3) 0.81406(18) 0.0382(13) Uani 1 1 d . . . . .
H45 H 0.7000 0.8420 0.7996 0.046 Uiso 1 1 calc R . . . .
C72 C 0.5566(4) 0.9001(4) 0.2107(2) 0.0519(17) Uani 1 1 d . . . . .
H72 H 0.5838 0.8882 0.2364 0.062 Uiso 1 1 calc R . . . .
C59 C 0.1640(4) 0.8982(4) 0.2856(2) 0.0463(15) Uani 1 1 d . . . . .
C38 C 1.2019(4) 0.8894(4) 0.6771(2) 0.0539(17) Uani 1 1 d . . . . .
H38 H 1.2427 0.9272 0.6850 0.065 Uiso 1 1 calc R . . . .
C49 C 0.5713(3) 0.5814(3) 0.40049(17) 0.0317(12) Uani 1 1 d . . . . .
C6 C 0.8351(4) 0.8734(3) 0.5460(2) 0.0539(18) Uani 1 1 d . . . . .
H6 H 0.8003 0.9172 0.5445 0.065 Uiso 1 1 calc R . . . .
C56 C 0.3998(4) 0.8175(3) 0.30581(17) 0.0371(13) Uani 1 1 d . . . . .
C62 C 0.0165(5) 0.9174(4) 0.2536(3) 0.061(2) Uani 1 1 d . . . . .
H62 H -0.0188 0.9206 0.2292 0.073 Uiso 1 1 calc R . . . .
C20 C 0.7709(4) 1.1840(3) 0.4871(2) 0.0429(14) Uani 1 1 d . . . . .
H20 H 0.7254 1.1726 0.4675 0.052 Uiso 1 1 calc R . . . .
C73 C 1.0327(4) 0.3949(3) 0.54897(19) 0.0388(14) Uani 1 1 d . . . . .
C57 C 0.3085(4) 0.8355(3) 0.31101(17) 0.0399(14) Uani 1 1 d . . . . .
H57 H 0.2770 0.8168 0.3340 0.048 Uiso 1 1 calc R . . . .
C31 C 0.7234(4) 0.7521(3) 0.67536(17) 0.0360(13) Uani 1 1 d . . . . .
C53 C 0.4493(4) 0.7649(3) 0.33363(17) 0.0363(13) Uani 1 1 d . . . . .
C10 C 1.0984(4) 1.0359(3) 0.57544(19) 0.0386(13) Uani 1 1 d . . . . .
C61 C 0.0279(6) 0.9230(5) 0.3240(3) 0.084(3) Uani 1 1 d . . . . .
H61 H 0.0001 0.9303 0.3498 0.101 Uiso 1 1 calc R . . . .
C33 C 0.8866(4) 0.7981(3) 0.67848(17) 0.0374(13) Uani 1 1 d . . . . .
H33 H 0.8970 0.7766 0.6524 0.045 Uiso 1 1 calc R . . . .
C32 C 0.8005(4) 0.7934(3) 0.69609(17) 0.0357(13) Uani 1 1 d . . . . .
C66 C 0.4621(4) 0.9072(3) 0.20773(18) 0.0384(13) Uani 1 1 d . . . . .
C58 C 0.2636(4) 0.8813(3) 0.28216(18) 0.0405(14) Uani 1 1 d . . . . .
C60 C 0.1223(5) 0.9090(5) 0.3239(2) 0.068(2) Uani 1 1 d . . . . .
H60 H 0.1560 0.9070 0.3488 0.081 Uiso 1 1 calc R . . . .
C39 C 1.1136(4) 0.8924(4) 0.6925(2) 0.0493(16) Uani 1 1 d . . . . .
H39 H 1.0958 0.9323 0.7095 0.059 Uiso 1 1 calc R . . . .
O21 O 0.7247(7) 0.6881(6) 0.4277(4) 0.212(5) Uani 1 1 d . . . . .
H21A H 0.7646 0.6980 0.4474 0.318 Uiso 1 1 d R . . . .
H21B H 0.7629 0.6708 0.4109 0.318 Uiso 1 1 d DR . . . .
C70 C 0.6316(4) 0.9341(3) 0.09938(19) 0.0376(13) Uani 1 1 d . . . . .
C35 C 1.0523(4) 0.8359(3) 0.68266(18) 0.0372(13) Uani 1 1 d . . . . .
C1 C 0.7965(3) 0.6646(3) 0.53547(16) 0.0299(11) Uani 1 1 d . . . . .
C65 C 0.4052(4) 0.8866(3) 0.24433(18) 0.0372(13) Uani 1 1 d . . . . .
C63 C 0.1097(4) 0.9030(4) 0.2499(2) 0.0479(15) Uani 1 1 d . . . . .
H63 H 0.1353 0.8966 0.2236 0.057 Uiso 1 1 calc R . . . .
N8 N 0.6215(7) 0.9896(5) 0.6359(3) 0.104(3) Uani 1 1 d D U . . .
C83 C 0.8023(11) 0.9671(11) 0.2202(6) 0.174(6) Uani 1 1 d D U . . .
H83 H 0.8299 0.9637 0.1941 0.209 Uiso 1 1 d R . . A 1
C14 C 1.3084(6) 1.1245(5) 0.6254(4) 0.106(4) Uani 1 1 d . . . . .
H14A H 1.3247 1.1707 0.6370 0.127 Uiso 1 1 calc R . . . .
C85 C 0.8092(8) 0.8193(6) 0.2280(4) 0.118(4) Uani 1 1 d D U . . .
H85A H 0.8719 0.8066 0.2340 0.177 Uiso 1 1 d R . . . .
H85B H 0.7991 0.8196 0.1982 0.177 Uiso 1 1 d R . . . .
H85C H 0.7696 0.7829 0.2406 0.177 Uiso 1 1 d R . . . .
C75 C 0.5321(9) 0.8914(5) 0.5311(5) 0.149(6) Uani 1 1 d . . . . .
H75A H 0.4720 0.9133 0.5296 0.223 Uiso 1 1 d R . . . .
H75B H 0.5766 0.9279 0.5225 0.223 Uiso 1 1 d R . . . .
H75C H 0.5451 0.8760 0.5594 0.223 Uiso 1 1 d R . . . .
O20B O 0.8487(9) 1.0288(6) 0.2093(3) 0.090(3) Uani 0.556(9) 1 d D . P B 2
O19 O 0.9491(7) 0.7488(5) 0.3701(3) 0.161(2) Uani 1 1 d D U . . .
C79 C 0.7119(10) 0.9479(7) 0.6335(4) 0.166(7) Uani 1 1 d D . . . .
H79A H 0.7387 0.9436 0.6610 0.249 Uiso 1 1 d R . . . .
H79B H 0.7532 0.9744 0.6155 0.249 Uiso 1 1 d R . . . .
H79C H 0.7005 0.8986 0.6223 0.249 Uiso 1 1 d R . . . .
C76B C 0.4640(19) 0.8396(19) 0.4728(9) 0.109(5) Uani 0.329(12) 1 d D U P C 2
H76A H 0.4509 0.7952 0.4566 0.164 Uiso 0.329(12) 1 d R . P C 2
H76B H 0.4814 0.8797 0.4543 0.164 Uiso 0.329(12) 1 d R . P C 2
H76C H 0.4104 0.8541 0.4880 0.164 Uiso 0.329(12) 1 d R . P C 2
C80 C 0.9812(10) 0.7205(8) 0.3282(5) 0.161(3) Uani 1 1 d D U . . .
H80 H 1.0308 0.7370 0.3126 0.193 Uiso 1 1 d R . . . .
O18 O 0.6572(9) 1.0680(6) 0.5838(4) 0.242(8) Uani 1 1 d D . . . .
C82 C 0.9522(10) 0.6205(8) 0.2803(5) 0.162(3) Uani 1 1 d . U . . .
H82A H 0.9681 0.5707 0.2895 0.243 Uiso 1 1 d R . . . .
H82B H 1.0048 0.6439 0.2680 0.243 Uiso 1 1 d R . . . .
H82C H 0.9036 0.6178 0.2598 0.243 Uiso 1 1 d R . . . .
C77 C 0.6081(9) 1.0484(7) 0.6101(4) 0.124(4) Uani 1 1 d D U . . .
H77 H 0.5544 1.0757 0.6137 0.148 Uiso 1 1 d R . . . .
C81 C 0.8379(9) 0.6435(8) 0.3369(4) 0.163(3) Uani 1 1 d D U . . .
H81A H 0.8102 0.6872 0.3491 0.244 Uiso 1 1 d DR . . . .
H81B H 0.8508 0.6071 0.3584 0.244 Uiso 1 1 d R . . . .
H81C H 0.7966 0.6221 0.3164 0.244 Uiso 1 1 d R . . . .
C76A C 0.5750(11) 0.8367(9) 0.4619(5) 0.109(5) Uani 0.671(12) 1 d D U P C 1
H76D H 0.6155 0.7956 0.4557 0.164 Uiso 0.671(12) 1 d R . P C 1
H76E H 0.6088 0.8830 0.4619 0.164 Uiso 0.671(12) 1 d R . P C 1
H76F H 0.5272 0.8389 0.4410 0.164 Uiso 0.671(12) 1 d R . P C 1
O20A O 0.7784(12) 1.0305(8) 0.2337(4) 0.090(3) Uani 0.444(9) 1 d D . P B 1
H14 H 0.588(6) 0.421(4) 0.5147(19) 0.108 Uiso 1 1 d DR . . . .
H13 H 0.738(4) 0.573(2) 0.4528(15) 0.034(16) Uiso 1 1 d D . . . .
H73 H 0.992(4) 0.365(4) 0.567(2) 0.054(18) Uiso 1 1 d . . . . .
C84 C 0.7570(11) 0.9014(9) 0.2833(5) 0.177(6) Uani 1 1 d D U . . .
H84A H 0.7972 0.9318 0.3003 0.266 Uiso 1 1 d R . . . .
H84B H 0.6974 0.9241 0.2821 0.266 Uiso 1 1 d R . . . .
H84C H 0.7526 0.8520 0.2953 0.266 Uiso 1 1 d 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
Eu1 Eu1 3.9235(5) 3_666 ?
Eu1 Eu2 4.1198(4) . ?
Eu1 Eu3 3.6594(4) . ?
Eu1 Eu3 3.9858(4) 3_666 ?
Eu1 O13 2.429(3) . ?
Eu1 O5 2.450(3) . ?
Eu1 O1 2.380(3) . ?
Eu1 O17 2.383(4) . ?
Eu1 O10 2.474(3) . ?
Eu1 O7 2.380(3) 2_646 ?
Eu1 O14 2.420(3) 3_666 ?
Eu1 O14 2.391(3) . ?
Eu1 H14 2.75(8) . ?
Eu2 Eu3 3.9168(4) . ?
Eu2 O13 2.350(3) . ?
Eu2 O8 2.374(4) 2_646 ?
Eu2 O15 2.563(3) 3_766 ?
Eu2 O15 2.388(3) . ?
Eu2 O4 2.460(3) 1_545 ?
Eu2 O12 2.348(4) 2_645 ?
Eu2 O16 2.597(4) 3_766 ?
Eu2 O2 2.314(4) . ?
Eu2 C48 3.128(5) 2_646 ?
Eu2 C73 2.925(6) 3_766 ?
Eu2 H13 2.63(5) . ?
Eu3 O13 2.384(3) . ?
Eu3 O3 2.452(4) 1_545 ?
Eu3 O11 2.316(4) 2_645 ?
Eu3 O5 2.528(3) 3_666 ?
Eu3 O4 2.558(3) 1_545 ?
Eu3 O10 2.687(4) . ?
Eu3 O6 2.489(4) 3_666 ?
Eu3 O9 2.403(4) . ?
Eu3 O14 2.343(3) . ?
Eu3 C24 2.898(5) 1_545 ?
Eu3 C25 2.883(5) 3_666 ?
Eu3 C49 2.923(5) . ?
O22 H22A 0.8505 . ?
O22 H22B 0.8494 . ?
O13 H13 0.82(2) . ?
O3 Eu3 2.452(4) 1_565 ?
O3 C24 1.266(6) . ?
O11 Eu3 2.316(4) 2_655 ?
O11 C70 1.265(7) . ?
O5 Eu3 2.528(3) 3_666 ?
O5 C25 1.287(6) . ?
O8 Eu2 2.374(4) 2_656 ?
O8 C48 1.252(6) . ?
O1 C1 1.256(6) . ?
N1 C17 1.332(7) . ?
N1 C8 1.333(7) . ?
O15 Eu2 2.563(3) 3_766 ?
O15 C73 1.264(7) . ?
O4 Eu2 2.460(3) 1_565 ?
O4 Eu3 2.558(3) 1_565 ?
O4 C24 1.284(6) . ?
O17 C74 1.215(8) . ?
O10 C49 1.271(6) . ?
N4 C37 1.319(8) . ?
N4 C38 1.334(8) . ?
O7 Eu1 2.380(3) 2_656 ?
O7 C48 1.270(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(7) . ?
C3 C2 1.378(7) . ?
O6 Eu3 2.489(4) 3_666 ?
O6 C25 1.252(6) . ?
C54 H54 0.9300 . ?
C54 C50 1.403(7) . ?
C54 C55 1.387(8) . ?
O9 C49 1.267(6) . ?
O12 Eu2 2.348(4) 2_655 ?
O12 C70 1.245(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(7) . ?
C43 C42 1.404(7) . ?
N7 C74 1.293(9) . ?
N7 C75 1.496(12) . ?
N7 C76B 1.43(2) . ?
N7 C76A 1.449(15) . ?
O16 Eu2 2.597(4) 3_766 ?
O16 C73 1.229(7) . ?
O2 C1 1.255(6) . ?
C44 H44 0.9300 . ?
C44 C47 1.375(7) . ?
C50 C51 1.387(8) . ?
C50 C49 1.475(8) . ?
C78 H78A 0.9598 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9598 . ?
C78 N8 1.422(12) . ?
C71 H71 0.9300 . ?
C71 C69 1.384(8) . ?
C71 C72 1.382(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.401(7) . ?
C46 C45 1.375(8) . ?
O14 Eu1 2.420(3) 3_666 ?
O14 H14 0.85(2) . ?
C30 H30 0.9300 . ?
C30 C29 1.375(7) . ?
C30 C31 1.391(8) . ?
C52 H52 0.9300 . ?
C52 C51 1.381(8) . ?
C52 C53 1.408(7) . ?
C69 C68 1.396(8) . ?
C69 C70 1.501(8) . ?
C21 H21 0.9300 . ?
C21 C18 1.392(8) . ?
C21 C22 1.378(8) . ?
C51 H51 0.9300 . ?
N3 C41 1.345(7) . ?
N3 C32 1.349(7) . ?
N9 C80 1.342(14) . ?
N9 C82 1.502(16) . ?
N9 C81 1.438(15) . ?
C5 H5 0.9299 . ?
C5 C2 1.371(8) . ?
C5 C6 1.377(8) . ?
C15 H15 0.9300 . ?
C15 C11 1.386(9) . ?
C15 C14 1.403(10) . ?
C4 H4 0.9300 . ?
C4 C7 1.383(7) . ?
N6 C62 1.321(10) . ?
N6 C61 1.321(11) . ?
C42 C41 1.493(7) . ?
C42 C45 1.400(7) . ?
N5 C56 1.340(7) . ?
N5 C65 1.334(7) . ?
C68 H68 0.9300 . ?
C68 C67 1.382(8) . ?
N10 C83 1.502(18) . ?
N10 C85 1.493(11) . ?
N10 C84 1.321(13) . ?
N2 C13 1.333(9) . ?
N2 C14 1.334(10) . ?
C2 C1 1.497(7) . ?
C37 H37 0.9300 . ?
C37 C36 1.398(8) . ?
C18 C17 1.480(8) . ?
C18 C19 1.392(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(8) . ?
C40 C34 1.394(8) . ?
C47 C48 1.501(7) . ?
C74 H74 0.9298 . ?
C29 H29 0.9300 . ?
C29 C26 1.396(7) . ?
C67 H67 0.9300 . ?
C67 C66 1.398(8) . ?
C17 C16 1.392(8) . ?
C23 C24 1.470(8) . ?
C23 C22 1.382(8) . ?
C23 C20 1.395(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(7) . ?
C27 C26 1.385(7) . ?
C28 H28 0.9300 . ?
C28 C31 1.389(8) . ?
C16 H16 0.9300 . ?
C16 C10 1.386(8) . ?
C11 C12 1.381(9) . ?
C11 C10 1.500(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(8) . ?
C24 Eu3 2.898(5) 1_565 ?
C36 H36 0.9300 . ?
C36 C35 1.379(8) . ?
C9 H9 0.9300 . ?
C9 C8 1.405(8) . ?
C9 C10 1.388(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(9) . ?
C48 Eu2 3.128(5) 2_656 ?
C7 C8 1.497(8) . ?
C7 C6 1.393(8) . ?
C34 C33 1.387(7) . ?
C34 C35 1.494(8) . ?
C25 Eu3 2.883(5) 3_666 ?
C25 C26 1.487(7) . ?
C64 H64 0.9300 . ?
C64 C58 1.392(8) . ?
C64 C65 1.403(8) . ?
C22 H22 0.9300 . ?
C13 H13A 0.9300 . ?
C55 H55 0.9300 . ?
C55 C53 1.413(8) . ?
C45 H45 0.9300 . ?
C72 H72 0.9300 . ?
C72 C66 1.387(8) . ?
C59 C58 1.491(8) . ?
C59 C60 1.384(9) . ?
C59 C63 1.381(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(8) . ?
C6 H6 0.9300 . ?
C56 C57 1.384(8) . ?
C56 C53 1.472(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.390(9) . ?
C20 H20 0.9300 . ?
C73 Eu2 2.925(6) 3_766 ?
C73 H73 0.99(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.386(8) . ?
C31 C32 1.492(7) . ?
C61 H61 0.9300 . ?
C61 C60 1.401(10) . ?
C33 H33 0.9300 . ?
C33 C32 1.385(8) . ?
C66 C65 1.486(7) . ?
C60 H60 0.9300 . ?
C39 H39 0.9300 . ?
C39 C35 1.378(8) . ?
O21 H21A 0.8684 . ?
O21 H21B 0.8355 . ?
C63 H63 0.9300 . ?
N8 C79 1.516(14) . ?
N8 C77 1.343(12) . ?
C83 H83 0.9303 . ?
C83 O20B 1.337(17) . ?
C83 O20A 1.257(17) . ?
C14 H14A 0.9300 . ?
C85 H85A 0.9601 . ?
C85 H85B 0.9596 . ?
C85 H85C 0.9602 . ?
C75 H75A 0.9599 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9601 . ?
O19 C80 1.507(17) . ?
C79 H79A 0.9599 . ?
C79 H79B 0.9602 . ?
C79 H79C 0.9601 . ?
C76B H76A 0.9601 . ?
C76B H76B 0.9599 . ?
C76B H76C 0.9601 . ?
C80 H80 0.9301 . ?
O18 C77 1.163(14) . ?
C82 H82A 0.9601 . ?
C82 H82B 0.9599 . ?
C82 H82C 0.9601 . ?
C77 H77 0.9300 . ?
C81 H81A 0.9599 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9602 . ?
C76A H76D 0.9601 . ?
C76A H76E 0.9600 . ?
C76A H76F 0.9599 . ?
C84 H84A 0.9599 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9599 . ?

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
Eu1 Eu1 Eu2 113.764(10) 3_666 . ?
Eu1 Eu1 Eu3 55.113(7) 3_666 3_666 ?
Eu1 Eu1 H14 45.4(16) 3_666 . ?
Eu2 Eu1 H14 72.3(18) . . ?
Eu3 Eu1 Eu1 63.308(8) . 3_666 ?
Eu3 Eu1 Eu2 60.118(7) . . ?
Eu3 Eu1 Eu2 148.659(9) 3_666 . ?
Eu3 Eu1 Eu3 118.421(8) . 3_666 ?
Eu3 Eu1 H14 50.3(15) . . ?
Eu3 Eu1 H14 84.0(19) 3_666 . ?
O13 Eu1 Eu1 103.14(8) . 3_666 ?
O13 Eu1 Eu2 29.90(8) . . ?
O13 Eu1 Eu3 40.05(8) . . ?
O13 Eu1 Eu3 157.91(8) . 3_666 ?
O13 Eu1 O5 155.29(11) . . ?
O13 Eu1 O10 67.83(12) . . ?
O13 Eu1 H14 76.3(19) . . ?
O5 Eu1 Eu1 88.84(8) . 3_666 ?
O5 Eu1 Eu2 125.40(8) . . ?
O5 Eu1 Eu3 37.48(8) . 3_666 ?
O5 Eu1 Eu3 147.41(8) . . ?
O5 Eu1 O10 136.59(11) . . ?
O5 Eu1 H14 98.4(17) . . ?
O1 Eu1 Eu1 178.07(9) . 3_666 ?
O1 Eu1 Eu2 64.60(8) . . ?
O1 Eu1 Eu3 115.88(9) . . ?
O1 Eu1 Eu3 125.67(9) . 3_666 ?
O1 Eu1 O13 75.93(12) . . ?
O1 Eu1 O5 91.40(12) . . ?
O1 Eu1 O17 72.39(12) . . ?
O1 Eu1 O10 116.41(12) . . ?
O1 Eu1 O7 80.25(12) . 2_646 ?
O1 Eu1 O14 142.68(11) . . ?
O1 Eu1 O14 146.58(12) . 3_666 ?
O1 Eu1 H14 132.7(16) . . ?
O17 Eu1 Eu1 109.54(9) . 3_666 ?
O17 Eu1 Eu2 129.08(9) . . ?
O17 Eu1 Eu3 123.66(10) . . ?
O17 Eu1 Eu3 79.65(10) . 3_666 ?
O17 Eu1 O13 115.04(13) . . ?
O17 Eu1 O5 79.92(13) . . ?
O17 Eu1 O10 78.09(12) . . ?
O17 Eu1 O14 77.17(12) . 3_666 ?
O17 Eu1 O14 140.68(12) . . ?
O17 Eu1 H14 154.9(15) . . ?
O10 Eu1 Eu1 64.50(8) . 3_666 ?
O10 Eu1 Eu2 97.34(8) . . ?
O10 Eu1 Eu3 101.50(8) . 3_666 ?
O10 Eu1 Eu3 47.26(8) . . ?
O10 Eu1 H14 86.7(11) . . ?
O7 Eu1 Eu1 97.91(8) 2_646 3_666 ?
O7 Eu1 Eu2 50.08(9) 2_646 . ?
O7 Eu1 Eu3 87.83(8) 2_646 . ?
O7 Eu1 Eu3 99.80(9) 2_646 3_666 ?
O7 Eu1 O13 77.82(12) 2_646 . ?
O7 Eu1 O5 79.19(12) 2_646 . ?
O7 Eu1 O17 144.90(12) 2_646 . ?
O7 Eu1 O10 135.08(12) 2_646 . ?
O7 Eu1 O14 120.51(11) 2_646 3_666 ?
O7 Eu1 O14 73.26(11) 2_646 . ?
O7 Eu1 H14 56.9(12) 2_646 . ?
O14 Eu1 Eu1 35.12(8) 3_666 3_666 ?
O14 Eu1 Eu1 35.61(8) . 3_666 ?
O14 Eu1 Eu2 78.22(8) . . ?
O14 Eu1 Eu2 148.76(8) 3_666 . ?
O14 Eu1 Eu3 85.08(8) . 3_666 ?
O14 Eu1 Eu3 32.59(8) 3_666 3_666 ?
O14 Eu1 Eu3 92.33(8) 3_666 . ?
O14 Eu1 Eu3 38.90(8) . . ?
O14 Eu1 O13 73.15(11) . . ?
O14 Eu1 O13 130.91(11) 3_666 . ?
O14 Eu1 O5 69.72(11) 3_666 . ?
O14 Eu1 O5 108.51(12) . . ?
O14 Eu1 O10 69.75(11) . . ?
O14 Eu1 O10 69.14(11) 3_666 . ?
O14 Eu1 O14 70.72(13) . 3_666 ?
O14 Eu1 H14 17.2(11) . . ?
O14 Eu1 H14 78.8(17) 3_666 . ?
Eu1 Eu2 H13 43.0(10) . . ?
Eu3 Eu2 Eu1 54.102(6) . . ?
Eu3 Eu2 H13 46.5(10) . . ?
O13 Eu2 Eu1 31.01(8) . . ?
O13 Eu2 Eu3 34.45(8) . . ?
O13 Eu2 O8 107.94(12) . 2_646 ?
O13 Eu2 O15 167.21(12) . . ?
O13 Eu2 O15 118.34(12) . 3_766 ?
O13 Eu2 O4 70.15(12) . 1_545 ?
O13 Eu2 O16 68.20(12) . 3_766 ?
O13 Eu2 C48 87.25(12) . 2_646 ?
O13 Eu2 C73 92.99(14) . 3_766 ?
O13 Eu2 H13 17.9(7) . . ?
O8 Eu2 Eu1 79.49(8) 2_646 . ?
O8 Eu2 Eu3 104.71(8) 2_646 . ?
O8 Eu2 O15 75.64(12) 2_646 . ?
O8 Eu2 O15 123.94(12) 2_646 3_766 ?
O8 Eu2 O4 76.02(12) 2_646 1_545 ?
O8 Eu2 O16 151.17(14) 2_646 3_766 ?
O8 Eu2 C48 21.12(12) 2_646 2_646 ?
O8 Eu2 C73 144.27(15) 2_646 3_766 ?
O8 Eu2 H13 122.5(9) 2_646 . ?
O15 Eu2 Eu1 155.13(9) . . ?
O15 Eu2 Eu1 130.77(8) 3_766 . ?
O15 Eu2 Eu3 133.07(9) . . ?
O15 Eu2 Eu3 131.35(9) 3_766 . ?
O15 Eu2 O15 66.32(14) . 3_766 ?
O15 Eu2 O4 99.51(12) . 1_545 ?
O15 Eu2 O16 114.77(12) . 3_766 ?
O15 Eu2 O16 50.19(12) 3_766 3_766 ?
O15 Eu2 C48 136.44(13) 3_766 2_646 ?
O15 Eu2 C48 96.75(13) . 2_646 ?
O15 Eu2 C73 25.55(13) 3_766 3_766 ?
O15 Eu2 C73 90.36(14) . 3_766 ?
O15 Eu2 H13 161.8(10) . . ?
O15 Eu2 H13 100.4(7) 3_766 . ?
O4 Eu2 Eu1 73.92(8) 1_545 . ?
O4 Eu2 Eu3 39.58(8) 1_545 . ?
O4 Eu2 O15 147.48(12) 1_545 3_766 ?
O4 Eu2 O16 124.97(13) 1_545 3_766 ?
O4 Eu2 C48 71.72(12) 1_545 2_646 ?
O4 Eu2 C73 139.41(15) 1_545 3_766 ?
O4 Eu2 H13 85.2(9) 1_545 . ?
O12 Eu2 Eu1 121.07(10) 2_645 . ?
O12 Eu2 Eu3 70.03(9) 2_645 . ?
O12 Eu2 O13 91.26(13) 2_645 . ?
O12 Eu2 O8 136.64(14) 2_645 2_646 ?
O12 Eu2 O15 73.79(13) 2_645 3_766 ?
O12 Eu2 O15 78.45(14) 2_645 . ?
O12 Eu2 O4 74.72(13) 2_645 1_545 ?
O12 Eu2 O16 71.93(15) 2_645 3_766 ?
O12 Eu2 C48 144.79(14) 2_645 2_646 ?
O12 Eu2 C73 68.86(16) 2_645 3_766 ?
O12 Eu2 H13 86.0(12) 2_645 . ?
O16 Eu2 Eu1 87.55(9) 3_766 . ?
O16 Eu2 Eu3 87.70(9) 3_766 . ?
O16 Eu2 C48 138.10(14) 3_766 2_646 ?
O16 Eu2 C73 24.81(14) 3_766 3_766 ?
O16 Eu2 H13 50.3(7) 3_766 . ?
O2 Eu2 Eu1 65.18(8) . . ?
O2 Eu2 Eu3 117.31(8) . . ?
O2 Eu2 O13 84.36(12) . . ?
O2 Eu2 O8 76.22(13) . 2_646 ?
O2 Eu2 O15 108.41(12) . . ?
O2 Eu2 O15 78.56(12) . 3_766 ?
O2 Eu2 O4 133.76(12) . 1_545 ?
O2 Eu2 O12 145.78(14) . 2_645 ?
O2 Eu2 O16 74.97(15) . 3_766 ?
O2 Eu2 C48 69.06(13) . 2_646 ?
O2 Eu2 C73 77.47(16) . 3_766 ?
O2 Eu2 H13 79.5(12) . . ?
C48 Eu2 Eu1 58.37(9) 2_646 . ?
C48 Eu2 Eu3 90.16(9) 2_646 . ?
C48 Eu2 H13 101.4(9) 2_646 . ?
C73 Eu2 Eu1 110.40(11) 3_766 . ?
C73 Eu2 Eu3 108.68(11) 3_766 . ?
C73 Eu2 C48 146.35(15) 3_766 2_646 ?
C73 Eu2 H13 75.1(7) 3_766 . ?
O13 Eu3 O3 119.82(12) . 1_545 ?
O13 Eu3 O5 133.87(11) . 3_666 ?
O13 Eu3 O4 67.97(11) . 1_545 ?
O13 Eu3 O10 64.98(11) . . ?
O13 Eu3 O6 159.62(13) . 3_666 ?
O13 Eu3 O9 80.43(13) . . ?
O13 Eu3 C24 94.26(13) . 1_545 ?
O13 Eu3 C25 156.00(13) . 3_666 ?
O13 Eu3 C49 71.25(13) . . ?
O3 Eu3 O5 85.89(12) 1_545 3_666 ?
O3 Eu3 O4 51.93(11) 1_545 1_545 ?
O3 Eu3 O10 150.04(12) 1_545 . ?
O3 Eu3 O6 77.55(13) 1_545 3_666 ?
O3 Eu3 C24 25.68(13) 1_545 1_545 ?
O3 Eu3 C25 79.97(14) 1_545 3_666 ?
O3 Eu3 C49 167.45(13) 1_545 . ?
O11 Eu3 O13 85.04(12) 2_645 . ?
O11 Eu3 O3 83.91(13) 2_645 1_545 ?
O11 Eu3 O5 138.63(12) 2_645 3_666 ?
O11 Eu3 O4 76.22(13) 2_645 1_545 ?
O11 Eu3 O10 125.68(12) 2_645 . ?
O11 Eu3 O6 86.55(12) 2_645 3_666 ?
O11 Eu3 O9 81.50(14) 2_645 . ?
O11 Eu3 O14 148.53(12) 2_645 . ?
O11 Eu3 C24 78.00(14) 2_645 1_545 ?
O11 Eu3 C25 112.16(14) 2_645 3_666 ?
O11 Eu3 C49 103.81(14) 2_645 . ?
O5 Eu3 O4 125.60(11) 3_666 1_545 ?
O5 Eu3 O10 74.41(11) 3_666 . ?
O5 Eu3 C24 106.90(13) 3_666 1_545 ?
O5 Eu3 C25 26.48(13) 3_666 3_666 ?
O5 Eu3 C49 81.80(13) 3_666 . ?
O4 Eu3 O10 124.42(11) 1_545 . ?
O4 Eu3 C24 26.29(13) 1_545 1_545 ?
O4 Eu3 C25 130.80(13) 1_545 3_666 ?
O4 Eu3 C49 139.08(13) 1_545 . ?
O10 Eu3 C24 143.78(13) . 1_545 ?
O10 Eu3 C25 91.07(13) . 3_666 ?
O10 Eu3 C49 25.74(13) . . ?
O6 Eu3 O5 52.10(11) 3_666 3_666 ?
O6 Eu3 O4 127.57(12) 3_666 1_545 ?
O6 Eu3 O10 105.97(12) 3_666 . ?
O6 Eu3 C24 102.10(14) 3_666 1_545 ?
O6 Eu3 C25 25.64(13) 3_666 3_666 ?
O6 Eu3 C49 92.88(14) 3_666 . ?
O9 Eu3 O3 153.83(13) . 1_545 ?
O9 Eu3 O5 90.83(12) . 3_666 ?
O9 Eu3 O4 142.45(12) . 1_545 ?
O9 Eu3 O10 50.91(12) . . ?
O9 Eu3 O6 79.99(13) . 3_666 ?
O9 Eu3 C24 159.20(14) . 1_545 ?
O9 Eu3 C25 85.58(14) . 3_666 ?
O9 Eu3 C49 25.17(14) . . ?
O14 Eu3 O13 74.84(12) . . ?
O14 Eu3 O3 85.44(12) . 1_545 ?
O14 Eu3 O5 69.58(11) . 3_666 ?
O14 Eu3 O4 73.90(11) . 1_545 ?
O14 Eu3 O10 66.77(11) . . ?
O14 Eu3 O6 119.79(12) . 3_666 ?
O14 Eu3 O9 117.66(12) . . ?
O14 Eu3 C24 79.62(13) . 1_545 ?
O14 Eu3 C25 94.93(13) . 3_666 ?
O14 Eu3 C49 92.49(14) . . ?
C24 Eu3 C49 165.01(15) 1_545 . ?
C25 Eu3 C24 105.35(15) 3_666 1_545 ?
C25 Eu3 C49 87.90(14) 3_666 . ?
H22A O22 H22B 109.5 . . ?
Eu1 O13 H13 112(4) . . ?
Eu2 O13 Eu1 119.08(14) . . ?
Eu2 O13 Eu3 111.66(14) . . ?
Eu2 O13 H13 101(4) . . ?
Eu3 O13 Eu1 98.99(12) . . ?
Eu3 O13 H13 116(4) . . ?
C24 O3 Eu3 97.3(3) . 1_565 ?
C70 O11 Eu3 141.3(4) . 2_655 ?
Eu1 O5 Eu3 106.39(12) . 3_666 ?
C25 O5 Eu1 158.2(3) . . ?
C25 O5 Eu3 92.3(3) . 3_666 ?
C48 O8 Eu2 115.8(3) . 2_656 ?
C1 O1 Eu1 138.3(3) . . ?
C8 N1 C17 119.3(5) . . ?
Eu2 O15 Eu2 113.68(14) . 3_766 ?
C73 O15 Eu2 146.0(4) . . ?
C73 O15 Eu2 93.4(3) . 3_766 ?
Eu2 O4 Eu3 102.61(12) 1_565 1_565 ?
C24 O4 Eu2 156.1(3) . 1_565 ?
C24 O4 Eu3 91.8(3) . 1_565 ?
C74 O17 Eu1 135.1(5) . . ?
Eu1 O10 Eu3 90.20(11) . . ?
C49 O10 Eu1 142.3(3) . . ?
C49 O10 Eu3 87.6(3) . . ?
C37 N4 C38 116.6(5) . . ?
C48 O7 Eu1 170.6(3) . 2_656 ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(5) . . ?
C25 O6 Eu3 95.0(3) . 3_666 ?
C50 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C55 C54 C50 119.7(5) . . ?
C49 O9 Eu3 101.0(3) . . ?
C70 O12 Eu2 133.3(4) . 2_655 ?
C44 C43 H43 120.1 . . ?
C44 C43 C42 119.8(5) . . ?
C42 C43 H43 120.1 . . ?
C74 N7 C75 121.3(9) . . ?
C74 N7 C76B 111.7(15) . . ?
C74 N7 C76A 119.5(10) . . ?
C76B N7 C75 103.2(15) . . ?
C76A N7 C75 116.0(9) . . ?
C73 O16 Eu2 92.7(4) . 3_766 ?
C1 O2 Eu2 134.7(3) . . ?
C43 C44 H44 119.0 . . ?
C47 C44 C43 121.9(5) . . ?
C47 C44 H44 119.0 . . ?
C54 C50 C49 118.7(5) . . ?
C51 C50 C54 119.6(5) . . ?
C51 C50 C49 121.4(5) . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.4 . . ?
H78B C78 H78C 109.4 . . ?
N8 C78 H78A 109.5 . . ?
N8 C78 H78B 109.0 . . ?
N8 C78 H78C 110.0 . . ?
C69 C71 H71 119.6 . . ?
C69 C71 C72 120.8(6) . . ?
C72 C71 H71 119.6 . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.9(5) . . ?
Eu1 O14 Eu1 109.28(13) . 3_666 ?
Eu1 O14 H14 106(6) . . ?
Eu1 O14 H14 107(6) 3_666 . ?
Eu3 O14 Eu1 113.60(13) . 3_666 ?
Eu3 O14 Eu1 101.25(13) . . ?
Eu3 O14 H14 118(6) . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.9(5) . . ?
C31 C30 H30 119.5 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.6(5) . . ?
C53 C52 H52 119.7 . . ?
C71 C69 C68 118.9(5) . . ?
C71 C69 C70 119.8(5) . . ?
C68 C69 C70 121.3(5) . . ?
C18 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C18 120.5(6) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.9(5) . . ?
C52 C51 H51 119.6 . . ?
C32 N3 C41 117.9(5) . . ?
C80 N9 C82 113.2(14) . . ?
C80 N9 C81 129.9(13) . . ?
C81 N9 C82 116.9(12) . . ?
C2 C5 H5 119.3 . . ?
C2 C5 C6 121.5(5) . . ?
C6 C5 H5 119.2 . . ?
C11 C15 H15 121.0 . . ?
C11 C15 C14 118.0(7) . . ?
C14 C15 H15 121.0 . . ?
C3 C4 H4 119.6 . . ?
C7 C4 C3 120.7(5) . . ?
C7 C4 H4 119.6 . . ?
C62 N6 C61 116.8(7) . . ?
C43 C42 C41 121.5(5) . . ?
C45 C42 C43 117.8(5) . . ?
C45 C42 C41 120.7(5) . . ?
C65 N5 C56 119.9(5) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 C69 120.3(5) . . ?
C67 C68 H68 119.8 . . ?
C83 N10 C85 123.6(11) . . ?
C84 N10 C83 118.2(12) . . ?
C84 N10 C85 118.2(11) . . ?
C13 N2 C14 115.1(6) . . ?
C3 C2 C1 120.6(5) . . ?
C5 C2 C3 118.8(5) . . ?
C5 C2 C1 120.5(5) . . ?
N4 C37 H37 118.2 . . ?
N4 C37 C36 123.6(6) . . ?
C36 C37 H37 118.2 . . ?
C21 C18 C17 122.0(5) . . ?
C21 C18 C19 118.0(5) . . ?
C19 C18 C17 120.0(5) . . ?
C41 C40 H40 120.1 . . ?
C41 C40 C34 119.8(5) . . ?
C34 C40 H40 120.1 . . ?
C44 C47 C46 118.7(5) . . ?
C44 C47 C48 122.2(5) . . ?
C46 C47 C48 119.1(5) . . ?
O17 C74 N7 127.4(8) . . ?
O17 C74 H74 116.3 . . ?
N7 C74 H74 116.3 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C26 120.4(5) . . ?
C26 C29 H29 119.8 . . ?
C68 C67 H67 119.7 . . ?
C68 C67 C66 120.6(5) . . ?
C66 C67 H67 119.7 . . ?
N1 C17 C18 116.2(5) . . ?
N1 C17 C16 122.0(5) . . ?
C16 C17 C18 121.8(5) . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 C20 118.6(5) . . ?
C20 C23 C24 120.3(5) . . ?
C28 C27 H27 120.2 . . ?
C28 C27 C26 119.7(5) . . ?
C26 C27 H27 120.2 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C31 121.8(5) . . ?
C31 C28 H28 119.1 . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C10 119.6(5) . . ?
C10 C16 H16 120.2 . . ?
C15 C11 C10 120.7(6) . . ?
C12 C11 C15 116.9(6) . . ?
C12 C11 C10 122.4(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(5) . . ?
C20 C19 H19 119.4 . . ?
O3 C24 Eu3 57.1(3) . 1_565 ?
O3 C24 O4 118.8(5) . . ?
O3 C24 C23 121.5(5) . . ?
O4 C24 Eu3 61.9(3) . 1_565 ?
O4 C24 C23 119.7(5) . . ?
C23 C24 Eu3 175.7(4) . 1_565 ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.5(6) . . ?
C35 C36 H36 120.2 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 119.1(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(6) . . ?
C13 C12 H12 119.7 . . ?
O8 C48 Eu2 43.1(2) . 2_656 ?
O8 C48 O7 123.3(5) . . ?
O8 C48 C47 118.7(4) . . ?
O7 C48 Eu2 80.2(3) . 2_656 ?
O7 C48 C47 118.0(4) . . ?
C47 C48 Eu2 161.7(3) . 2_656 ?
N3 C41 C42 114.9(5) . . ?
N3 C41 C40 122.6(5) . . ?
C40 C41 C42 122.5(5) . . ?
C4 C7 C8 122.9(5) . . ?
C4 C7 C6 118.3(5) . . ?
C6 C7 C8 118.7(5) . . ?
C40 C34 C35 121.3(5) . . ?
C33 C34 C40 117.1(5) . . ?
C33 C34 C35 121.5(5) . . ?
O5 C25 Eu3 61.2(3) . 3_666 ?
O5 C25 C26 119.0(5) . . ?
O6 C25 Eu3 59.3(3) . 3_666 ?
O6 C25 O5 120.4(5) . . ?
O6 C25 C26 120.5(5) . . ?
C26 C25 Eu3 177.9(4) . 3_666 ?
C58 C64 H64 120.6 . . ?
C58 C64 C65 118.8(5) . . ?
C65 C64 H64 120.6 . . ?
C21 C22 C23 121.4(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
N1 C8 C9 121.9(5) . . ?
N1 C8 C7 115.6(5) . . ?
C9 C8 C7 122.5(5) . . ?
C29 C26 C25 119.6(5) . . ?
C27 C26 C29 119.3(5) . . ?
C27 C26 C25 121.2(5) . . ?
N2 C13 C12 124.3(7) . . ?
N2 C13 H13A 117.9 . . ?
C12 C13 H13A 117.9 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C53 121.0(5) . . ?
C53 C55 H55 119.5 . . ?
C46 C45 C42 121.8(5) . . ?
C46 C45 H45 119.1 . . ?
C42 C45 H45 119.1 . . ?
C71 C72 H72 119.6 . . ?
C71 C72 C66 120.7(6) . . ?
C66 C72 H72 119.6 . . ?
C60 C59 C58 122.1(6) . . ?
C63 C59 C58 120.2(6) . . ?
C63 C59 C60 117.7(6) . . ?
N4 C38 H38 118.2 . . ?
N4 C38 C39 123.6(6) . . ?
C39 C38 H38 118.2 . . ?
O10 C49 Eu3 66.7(3) . . ?
O10 C49 C50 119.9(5) . . ?
O9 C49 Eu3 53.8(3) . . ?
O9 C49 O10 120.5(5) . . ?
O9 C49 C50 119.6(5) . . ?
C50 C49 Eu3 172.6(4) . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
N5 C56 C57 121.2(5) . . ?
N5 C56 C53 115.8(5) . . ?
C57 C56 C53 122.8(5) . . ?
N6 C62 H62 118.3 . . ?
N6 C62 C63 123.5(7) . . ?
C63 C62 H62 118.3 . . ?
C23 C20 H20 120.0 . . ?
C19 C20 C23 119.9(5) . . ?
C19 C20 H20 120.0 . . ?
Eu2 C73 H73 172(4) 3_766 . ?
O15 C73 Eu2 61.0(3) . 3_766 ?
O15 C73 H73 117(4) . . ?
O16 C73 Eu2 62.5(3) . 3_766 ?
O16 C73 O15 122.8(6) . . ?
O16 C73 H73 121(4) . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.3(5) . . ?
C58 C57 H57 119.8 . . ?
C30 C31 C28 118.0(5) . . ?
C30 C31 C32 120.7(5) . . ?
C28 C31 C32 121.3(5) . . ?
C52 C53 C55 118.0(5) . . ?
C52 C53 C56 123.1(5) . . ?
C55 C53 C56 118.8(5) . . ?
C16 C10 C11 121.5(5) . . ?
C9 C10 C16 118.1(5) . . ?
C9 C10 C11 120.4(5) . . ?
N6 C61 H61 117.7 . . ?
N6 C61 C60 124.5(7) . . ?
C60 C61 H61 117.7 . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.4(5) . . ?
C32 C33 H33 119.8 . . ?
N3 C32 C31 115.6(5) . . ?
N3 C32 C33 122.2(5) . . ?
C33 C32 C31 122.2(5) . . ?
C67 C66 C65 122.0(5) . . ?
C72 C66 C67 118.5(5) . . ?
C72 C66 C65 119.3(5) . . ?
C64 C58 C59 120.3(5) . . ?
C57 C58 C64 118.0(5) . . ?
C57 C58 C59 121.6(5) . . ?
C59 C60 C61 118.0(7) . . ?
C59 C60 H60 121.0 . . ?
C61 C60 H60 121.0 . . ?
C38 C39 H39 120.1 . . ?
C35 C39 C38 119.8(6) . . ?
C35 C39 H39 120.1 . . ?
H21A O21 H21B 95.3 . . ?
O11 C70 C69 117.4(5) . . ?
O12 C70 O11 125.1(5) . . ?
O12 C70 C69 117.6(5) . . ?
C36 C35 C34 120.9(5) . . ?
C36 C35 C39 116.9(5) . . ?
C39 C35 C34 122.2(5) . . ?
O1 C1 C2 118.0(5) . . ?
O2 C1 O1 124.6(5) . . ?
O2 C1 C2 117.5(4) . . ?
N5 C65 C64 121.8(5) . . ?
N5 C65 C66 115.1(5) . . ?
C64 C65 C66 123.1(5) . . ?
C59 C63 C62 119.6(7) . . ?
C59 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C78 N8 C79 119.0(9) . . ?
C77 N8 C78 122.7(10) . . ?
C77 N8 C79 118.0(11) . . ?
N10 C83 H83 118.1 . . ?
O20B C83 N10 153.2(14) . . ?
O20A C83 N10 122.5(16) . . ?
O20A C83 H83 119.4 . . ?
C15 C14 H14A 117.5 . . ?
N2 C14 C15 125.0(8) . . ?
N2 C14 H14A 117.5 . . ?
N10 C85 H85A 109.3 . . ?
N10 C85 H85B 108.9 . . ?
N10 C85 H85C 110.1 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N7 C75 H75A 109.0 . . ?
N7 C75 H75B 110.0 . . ?
N7 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N8 C79 H79A 109.8 . . ?
N8 C79 H79B 110.1 . . ?
N8 C79 H79C 108.6 . . ?
H79A C79 H79B 109.4 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.4 . . ?
N7 C76B H76A 110.0 . . ?
N7 C76B H76B 110.7 . . ?
N7 C76B H76C 107.6 . . ?
H76A C76B H76B 109.5 . . ?
H76A C76B H76C 109.5 . . ?
H76B C76B H76C 109.5 . . ?
N9 C80 O19 105.1(13) . . ?
N9 C80 H80 126.6 . . ?
O19 C80 H80 128.3 . . ?
N9 C82 H82A 108.7 . . ?
N9 C82 H82B 109.5 . . ?
N9 C82 H82C 110.2 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N8 C77 H77 116.6 . . ?
O18 C77 N8 126.0(13) . . ?
O18 C77 H77 117.4 . . ?
N9 C81 H81A 108.8 . . ?
N9 C81 H81B 109.0 . . ?
N9 C81 H81C 110.6 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N7 C76A H76D 109.0 . . ?
N7 C76A H76E 110.0 . . ?
N7 C76A H76F 109.4 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
N10 C84 H84A 109.9 . . ?
N10 C84 H84B 109.3 . . ?
N10 C84 H84C 109.2 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O5 C25 Eu3 149.6(9) . . . 3_666 ?
Eu1 O5 C25 O6 152.8(6) . . . . ?
Eu1 O5 C25 C26 -28.1(12) . . . . ?
Eu1 O1 C1 O2 -0.5(9) . . . . ?
Eu1 O1 C1 C2 179.2(3) . . . . ?
Eu1 O17 C74 N7 145.4(7) . . . . ?
Eu1 O10 C49 Eu3 87.2(5) . . . . ?
Eu1 O10 C49 O9 86.3(7) . . . . ?
Eu1 O10 C49 C50 -96.7(6) . . . . ?
Eu2 O8 C48 O7 2.2(6) 2_656 . . . ?
Eu2 O8 C48 C47 -177.3(3) 2_656 . . . ?
Eu2 O15 C73 Eu2 -144.1(6) . . . 3_766 ?
Eu2 O15 C73 O16 -9.6(7) 3_766 . . . ?
Eu2 O15 C73 O16 -153.7(5) . . . . ?
Eu2 O4 C24 Eu3 -127.7(8) 1_565 . . 1_565 ?
Eu2 O4 C24 O3 -131.7(7) 1_565 . . . ?
Eu2 O4 C24 C23 47.8(11) 1_565 . . . ?
Eu2 O12 C70 O11 -25.0(9) 2_655 . . . ?
Eu2 O12 C70 C69 156.2(4) 2_655 . . . ?
Eu2 O16 C73 O15 9.5(7) 3_766 . . . ?
Eu2 O2 C1 O1 43.5(8) . . . . ?
Eu2 O2 C1 C2 -136.2(4) . . . . ?
Eu3 O3 C24 O4 4.3(5) 1_565 . . . ?
Eu3 O3 C24 C23 -175.2(4) 1_565 . . . ?
Eu3 O11 C70 O12 8.9(10) 2_655 . . . ?
Eu3 O11 C70 C69 -172.3(4) 2_655 . . . ?
Eu3 O5 C25 O6 3.1(5) 3_666 . . . ?
Eu3 O5 C25 C26 -177.7(4) 3_666 . . . ?
Eu3 O4 C24 O3 -4.0(5) 1_565 . . . ?
Eu3 O4 C24 C23 175.4(4) 1_565 . . . ?
Eu3 O10 C49 O9 -0.9(5) . . . . ?
Eu3 O10 C49 C50 176.2(4) . . . . ?
Eu3 O6 C25 O5 -3.2(5) 3_666 . . . ?
Eu3 O6 C25 C26 177.6(4) 3_666 . . . ?
Eu3 O9 C49 O10 1.0(5) . . . . ?
Eu3 O9 C49 C50 -176.0(4) . . . . ?
O5 C25 C26 C29 -17.1(8) . . . . ?
O5 C25 C26 C27 162.2(5) . . . . ?
N1 C17 C16 C10 -3.1(9) . . . . ?
N4 C37 C36 C35 -0.2(10) . . . . ?
N4 C38 C39 C35 2.2(11) . . . . ?
C3 C4 C7 C8 -177.7(6) . . . . ?
C3 C4 C7 C6 0.7(9) . . . . ?
C3 C2 C1 O1 -178.4(5) . . . . ?
C3 C2 C1 O2 1.3(8) . . . . ?
O6 C25 C26 C29 162.1(5) . . . . ?
O6 C25 C26 C27 -18.6(8) . . . . ?
C54 C50 C51 C52 3.6(8) . . . . ?
C54 C50 C49 O10 173.4(5) . . . . ?
C54 C50 C49 O9 -9.6(8) . . . . ?
C54 C55 C53 C52 5.5(9) . . . . ?
C54 C55 C53 C56 -170.9(5) . . . . ?
C43 C44 C47 C46 -0.3(8) . . . . ?
C43 C44 C47 C48 177.5(5) . . . . ?
C43 C42 C41 N3 -172.1(5) . . . . ?
C43 C42 C41 C40 11.2(9) . . . . ?
C43 C42 C45 C46 -0.1(9) . . . . ?
C44 C43 C42 C41 -176.1(5) . . . . ?
C44 C43 C42 C45 1.4(8) . . . . ?
C44 C47 C48 Eu2 168.3(8) . . . 2_656 ?
C44 C47 C48 O8 174.1(5) . . . . ?
C44 C47 C48 O7 -5.4(8) . . . . ?
C50 C54 C55 C53 -1.7(9) . . . . ?
C78 N8 C77 O18 179.8(16) . . . . ?
C71 C69 C68 C67 -1.5(9) . . . . ?
C71 C69 C70 O11 -3.5(9) . . . . ?
C71 C69 C70 O12 175.4(6) . . . . ?
C71 C72 C66 C67 -2.9(11) . . . . ?
C71 C72 C66 C65 172.5(6) . . . . ?
C46 C47 C48 Eu2 -14.0(14) . . . 2_656 ?
C46 C47 C48 O8 -8.2(7) . . . . ?
C46 C47 C48 O7 172.3(5) . . . . ?
C30 C29 C26 C27 0.3(9) . . . . ?
C30 C29 C26 C25 179.6(5) . . . . ?
C30 C31 C32 N3 -160.0(5) . . . . ?
C30 C31 C32 C33 19.4(9) . . . . ?
C69 C71 C72 C66 -0.3(11) . . . . ?
C69 C68 C67 C66 -1.6(9) . . . . ?
C21 C18 C17 N1 157.5(6) . . . . ?
C21 C18 C17 C16 -25.6(9) . . . . ?
C21 C18 C19 C20 6.4(10) . . . . ?
C51 C50 C49 O10 -12.7(8) . . . . ?
C51 C50 C49 O9 164.3(5) . . . . ?
C51 C52 C53 C55 -4.8(9) . . . . ?
C51 C52 C53 C56 171.4(5) . . . . ?
C5 C2 C1 O1 0.0(8) . . . . ?
C5 C2 C1 O2 179.8(6) . . . . ?
C15 C11 C12 C13 1.0(11) . . . . ?
C15 C11 C10 C16 27.2(11) . . . . ?
C15 C11 C10 C9 -151.1(7) . . . . ?
C4 C3 C2 C5 0.4(9) . . . . ?
C4 C3 C2 C1 178.8(5) . . . . ?
C4 C7 C8 N1 165.7(5) . . . . ?
C4 C7 C8 C9 -14.5(9) . . . . ?
C4 C7 C6 C5 -0.8(10) . . . . ?
N6 C62 C63 C59 -0.2(11) . . . . ?
N6 C61 C60 C59 0.0(15) . . . . ?
C42 C43 C44 C47 -1.2(8) . . . . ?
N5 C56 C57 C58 -0.5(10) . . . . ?
N5 C56 C53 C52 165.8(5) . . . . ?
N5 C56 C53 C55 -18.0(8) . . . . ?
C68 C69 C70 O11 177.8(5) . . . . ?
C68 C69 C70 O12 -3.3(8) . . . . ?
C68 C67 C66 C72 3.8(9) . . . . ?
C68 C67 C66 C65 -171.4(6) . . . . ?
C2 C3 C4 C7 -0.5(9) . . . . ?
C2 C5 C6 C7 0.7(12) . . . . ?
C37 N4 C38 C39 -1.6(11) . . . . ?
C37 C36 C35 C34 -178.7(6) . . . . ?
C37 C36 C35 C39 0.7(9) . . . . ?
C18 C21 C22 C23 -0.8(10) . . . . ?
C18 C17 C16 C10 -179.7(6) . . . . ?
C18 C19 C20 C23 -2.5(10) . . . . ?
C40 C34 C33 C32 -2.0(9) . . . . ?
C40 C34 C35 C36 151.5(6) . . . . ?
C40 C34 C35 C39 -27.9(9) . . . . ?
C47 C46 C45 C42 -1.3(9) . . . . ?
C29 C30 C31 C28 0.6(9) . . . . ?
C29 C30 C31 C32 -178.8(5) . . . . ?
C67 C66 C65 N5 157.0(6) . . . . ?
C67 C66 C65 C64 -20.2(9) . . . . ?
C17 N1 C8 C9 1.5(9) . . . . ?
C17 N1 C8 C7 -178.6(5) . . . . ?
C17 C18 C19 C20 -172.9(6) . . . . ?
C17 C16 C10 C11 -177.6(6) . . . . ?
C17 C16 C10 C9 0.7(9) . . . . ?
C27 C28 C31 C30 -0.9(9) . . . . ?
C27 C28 C31 C32 178.5(6) . . . . ?
C28 C27 C26 C29 -0.5(9) . . . . ?
C28 C27 C26 C25 -179.8(5) . . . . ?
C28 C31 C32 N3 20.5(8) . . . . ?
C28 C31 C32 C33 -160.0(6) . . . . ?
C11 C15 C14 N2 -1.8(18) . . . . ?
C11 C12 C13 N2 0.8(13) . . . . ?
C19 C18 C17 N1 -23.1(9) . . . . ?
C19 C18 C17 C16 153.7(6) . . . . ?
C24 C23 C22 C21 -174.0(6) . . . . ?
C24 C23 C20 C19 175.7(6) . . . . ?
C12 C11 C10 C16 -152.9(7) . . . . ?
C12 C11 C10 C9 28.8(10) . . . . ?
C41 N3 C32 C31 179.0(5) . . . . ?
C41 N3 C32 C33 -0.4(8) . . . . ?
C41 C42 C45 C46 177.4(5) . . . . ?
C41 C40 C34 C33 0.8(9) . . . . ?
C41 C40 C34 C35 -176.9(5) . . . . ?
C34 C40 C41 N3 0.6(9) . . . . ?
C34 C40 C41 C42 177.1(5) . . . . ?
C34 C33 C32 N3 1.9(9) . . . . ?
C34 C33 C32 C31 -177.5(5) . . . . ?
C22 C21 C18 C17 174.6(6) . . . . ?
C22 C21 C18 C19 -4.8(10) . . . . ?
C22 C23 C24 O3 -177.3(5) . . . . ?
C22 C23 C24 O4 3.2(8) . . . . ?
C22 C23 C20 C19 -3.2(9) . . . . ?
C8 N1 C17 C18 178.8(5) . . . . ?
C8 N1 C17 C16 1.9(9) . . . . ?
C8 C9 C10 C16 2.5(9) . . . . ?
C8 C9 C10 C11 -179.1(6) . . . . ?
C8 C7 C6 C5 177.6(7) . . . . ?
C26 C27 C28 C31 0.9(9) . . . . ?
C13 N2 C14 C15 3.4(17) . . . . ?
C55 C54 C50 C51 -2.9(8) . . . . ?
C55 C54 C50 C49 171.1(5) . . . . ?
C45 C46 C47 C44 1.5(8) . . . . ?
C45 C46 C47 C48 -176.3(5) . . . . ?
C45 C42 C41 N3 10.5(8) . . . . ?
C45 C42 C41 C40 -166.2(6) . . . . ?
C72 C71 C69 C68 2.5(10) . . . . ?
C72 C71 C69 C70 -176.2(6) . . . . ?
C72 C66 C65 N5 -18.2(9) . . . . ?
C72 C66 C65 C64 164.6(7) . . . . ?
C38 N4 C37 C36 0.7(10) . . . . ?
C38 C39 C35 C36 -1.6(10) . . . . ?
C38 C39 C35 C34 177.8(6) . . . . ?
C49 C50 C51 C52 -170.2(5) . . . . ?
C6 C5 C2 C3 -0.5(11) . . . . ?
C6 C5 C2 C1 -178.9(7) . . . . ?
C6 C7 C8 N1 -12.6(8) . . . . ?
C6 C7 C8 C9 167.2(6) . . . . ?
C56 N5 C65 C64 1.3(9) . . . . ?
C56 N5 C65 C66 -175.9(5) . . . . ?
C56 C57 C58 C64 0.3(9) . . . . ?
C56 C57 C58 C59 176.5(6) . . . . ?
C62 N6 C61 C60 -1.0(14) . . . . ?
C20 C23 C24 O3 3.8(8) . . . . ?
C20 C23 C24 O4 -175.6(5) . . . . ?
C20 C23 C22 C21 4.8(10) . . . . ?
C57 C56 C53 C52 -19.0(9) . . . . ?
C57 C56 C53 C55 157.2(6) . . . . ?
C31 C30 C29 C26 -0.3(9) . . . . ?
C53 C52 C51 C50 0.3(9) . . . . ?
C53 C56 C57 C58 -175.5(6) . . . . ?
C10 C11 C12 C13 -178.9(7) . . . . ?
C10 C9 C8 N1 -3.8(9) . . . . ?
C10 C9 C8 C7 176.4(5) . . . . ?
C61 N6 C62 C63 1.1(12) . . . . ?
C33 C34 C35 C36 -26.1(9) . . . . ?
C33 C34 C35 C39 154.5(6) . . . . ?
C32 N3 C41 C42 -177.5(5) . . . . ?
C32 N3 C41 C40 -0.8(8) . . . . ?
C58 C64 C65 N5 -1.5(9) . . . . ?
C58 C64 C65 C66 175.5(6) . . . . ?
C58 C59 C60 C61 -178.7(7) . . . . ?
C58 C59 C63 C62 178.8(6) . . . . ?
C60 C59 C58 C64 -146.4(7) . . . . ?
C60 C59 C58 C57 37.4(10) . . . . ?
C60 C59 C63 C62 -0.8(10) . . . . ?
C70 C69 C68 C67 177.1(5) . . . . ?
C35 C34 C33 C32 175.7(6) . . . . ?
C65 N5 C56 C57 -0.2(9) . . . . ?
C65 N5 C56 C53 175.1(5) . . . . ?
C65 C64 C58 C59 -175.6(6) . . . . ?
C65 C64 C58 C57 0.7(9) . . . . ?
C63 C59 C58 C64 34.1(9) . . . . ?
C63 C59 C58 C57 -142.1(6) . . . . ?
C63 C59 C60 C61 0.9(12) . . . . ?
C14 C15 C11 C12 -0.6(13) . . . . ?
C14 C15 C11 C10 179.3(9) . . . . ?
C14 N2 C13 C12 -2.9(14) . . . . ?
C85 N10 C83 O20B -99(3) . . . . ?
C85 N10 C83 O20A 174.2(14) . . . . ?
C75 N7 C74 O17 -177.1(9) . . . . ?
C79 N8 C77 O18 5(2) . . . . ?
C76B N7 C74 O17 60.9(19) . . . . ?
C82 N9 C80 O19 -169.7(10) . . . . ?
C81 N9 C80 O19 9.1(17) . . . . ?
C76A N7 C74 O17 -18.4(15) . . . . ?
C84 N10 C83 O20B 82(3) . . . . ?
C84 N10 C83 O20A -4(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.728
_oxdiff_exptl_absorpt_empirical_full_min 0.606
####################################################################### 
# 
# 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_p170415
_database_code_depnum_ccdc_archive 'CCDC 1563408'
_audit_update_record             
;
2017-07-20 deposited with the CCDC.
2018-04-26 downloaded from the CCDC.
;
_audit_creation_date             2017-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H52 N7 O17 Tb3, H2 O, 3(C3 H7 N O)'
_chemical_formula_sum            'C85 H75 N10 O21 Tb3'
_chemical_formula_weight         2049.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O Tb'
_chemical_oxdiff_usercomment     DJ-929-17
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.5486(4)
_cell_length_b                   17.7273(4)
_cell_length_c                   31.9630(7)
_cell_angle_alpha                90.01
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8243.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29552
_cell_measurement_temperature    119.8(9)
_cell_measurement_theta_max      28.8590
_cell_measurement_theta_min      3.0780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4072
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            58815
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.977
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.8(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  88.00   1.00    2.50    --   18.94   0.00  60.00  132
  2  ω     11.00  61.00   1.00    2.50    --   18.94 -99.00 -30.00   50
  3  ω     32.00  58.00   1.00    2.50    --   18.94 -99.00-120.00   26
  4  ω     32.00  80.00   1.00    2.50    --   18.94  57.00 -90.00   48
  5  ω      1.00  39.00   1.00    2.50    --   18.94 -57.00-180.00   38
  6  ω    -87.00  10.00   1.00    2.50    --  -19.25 -77.00  60.00   97
  7  ω     58.00  93.00   1.00    2.50    --   18.94 178.00-120.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0476049000
_diffrn_orient_matrix_UB_12      -0.0081697000
_diffrn_orient_matrix_UB_13      -0.0017226000
_diffrn_orient_matrix_UB_21      0.0106650000
_diffrn_orient_matrix_UB_22      -0.0353064000
_diffrn_orient_matrix_UB_23      -0.0092336000
_diffrn_orient_matrix_UB_31      0.0006604000
_diffrn_orient_matrix_UB_32      -0.0169137000
_diffrn_orient_matrix_UB_33      0.0200997000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12859
_reflns_number_total             14514
_reflns_odcompleteness_completeness 99.80
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.725
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         14514
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.097
_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)+(0.0233P)²+19.5196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0758
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C76B-N7 \\sim N7-C76A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C76B) = Uanis(C76A)
4. Others
 Sof(C76B)=Sof(H76A)=Sof(H76B)=Sof(H76C)=1-FVAR(1)
 Sof(C76A)=Sof(H76D)=Sof(H76E)=Sof(H76F)=FVAR(1)
5.a Riding coordinates:
 O15(H16,H15)
5.b Free rotating group:
 O21(H21A,H21B)
5.c Aromatic/amide H refined with riding coordinates:
 C62(H62), C17(H17), C29(H29), C30(H30), C6(H6), C53(H53), C14(H14), C15(H15A),
  C51(H51), C54(H54), C27(H27), C22(H22), C72(H72), C21(H21), C38(H38),
 C39(H39), C41(H41), C5(H5), C57(H57), C16(H16A), C4(H4), C59(H59), C63(H63),
 C69(H69), C70(H70), C40(H40), C65(H65), C52(H52), C23(H23), C73(H73), C9(H9),
 C46(H46), C11(H11), C28(H28), C3(H3), C64(H64), C33(H33), C35(H35), C71(H71),
 C24(H24), C48(H48), C45(H45), C74(H74), C83(H83), C47(H47), C80(H80), C79(H79)
5.d Idealised Me refined as rotating group:
 C84(H84A,H84B,H84C), C75(H75A,H75B,H75C), C85(H85A,H85B,H85C), C81(H81A,H81B,
 H81C), C82(H82A,H82B,H82C), C76B(H76A,H76B,H76C), C77(H77A,H77B,H77C),
 C78(H78A,H78B,H78C), C76A(H76D,H76E,H76F)
;
_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
Tb2 Tb 0.90606(2) 0.92556(2) 0.01248(2) 0.02196(6) Uani 1 1 d . . . . .
Tb3 Tb 0.64085(2) 1.00386(2) -0.00117(2) 0.02347(6) Uani 1 1 d . . . . .
Tb1 Tb 1.14740(2) 0.93800(2) 0.06811(2) 0.02403(6) Uani 1 1 d . . . . .
O3 O 0.8215(2) 0.54619(16) 0.43412(9) 0.0279(7) Uani 1 1 d . . . . .
O21 O 1.1087(3) 0.6805(2) 0.10111(13) 0.0569(10) Uani 1 1 d . . . . .
H21A H 1.1274 0.7183 0.0871 0.085 Uiso 1 1 d G . . . .
H21B H 1.1387 0.6775 0.1238 0.085 Uiso 1 1 d G . . . .
O11 O 0.8261(2) 0.19211(17) -0.04885(10) 0.0350(7) Uani 1 1 d . . . . .
O2 O 0.9835(2) 0.89897(17) 0.07802(9) 0.0294(7) Uani 1 1 d . . . . .
O14 O 0.4936(2) 0.93376(16) -0.02062(9) 0.0299(7) Uani 1 1 d . . . . .
O9 O 0.7894(2) 0.83754(16) 0.02797(9) 0.0304(7) Uani 1 1 d . . . . .
O4 O 0.6811(2) 0.49685(16) 0.44000(9) 0.0292(7) Uani 1 1 d . . . . .
O16 O 1.22049(19) 1.03604(15) 0.03093(8) 0.0240(6) Uani 1 1 d . . . . .
O15 O 1.0680(2) 0.94677(15) 0.00591(8) 0.0232(6) Uani 1 1 d . . . . .
H16 H 1.2299 1.0723 0.0473 0.046(16) Uiso 1 1 d R . . . .
H15 H 1.0874 0.9188 -0.0132 0.045(16) Uiso 1 1 d R . . . .
O13 O 0.6177(2) 0.8963(2) -0.05385(11) 0.0449(9) Uani 1 1 d . . . . .
O10 O 0.6550(2) 0.89564(16) 0.03705(9) 0.0295(7) Uani 1 1 d . . . . .
O5 O 1.1289(2) 1.03640(18) 0.11764(9) 0.0375(8) Uani 1 1 d . . . . .
O12 O 0.7426(2) 0.11094(15) -0.01308(9) 0.0283(7) Uani 1 1 d . . . . .
O17 O 0.9657(2) 0.80378(17) -0.00131(10) 0.0351(7) Uani 1 1 d . . . . .
C62 C 0.5975(4) 0.2844(3) 0.04690(16) 0.0429(13) Uani 1 1 d . . . . .
H62 H 0.5546 0.2735 0.0676 0.051 Uiso 1 1 calc R . . . .
O1 O 1.0811(2) 0.86738(19) 0.12752(9) 0.0366(8) Uani 1 1 d . . . . .
C17 C 0.7837(3) 0.6011(3) 0.35405(14) 0.0366(11) Uani 1 1 d . . . . .
H17 H 0.8391 0.6149 0.3664 0.044 Uiso 1 1 calc R . . . .
C29 C 0.9647(3) 1.1878(3) 0.10400(13) 0.0347(11) Uani 1 1 d . . . . .
H29 H 0.9444 1.1774 0.0770 0.042 Uiso 1 1 calc R . . . .
N5 N 0.5820(3) 0.4898(2) 0.04580(12) 0.0352(9) Uani 1 1 d . . . . .
O7 O 1.2156(2) 1.42625(18) 0.39736(9) 0.0364(8) Uani 1 1 d . . . . .
N2 N 0.2710(3) 0.6680(3) 0.15067(14) 0.0498(11) Uani 1 1 d . . . . .
C30 C 0.9216(4) 1.2432(3) 0.12691(14) 0.0386(11) Uani 1 1 d . . . . .
H30 H 0.8719 1.2693 0.1156 0.046 Uiso 1 1 calc R . . . .
O6 O 1.0495(2) 1.06557(17) 0.06135(9) 0.0298(7) Uani 1 1 d . . . . .
C6 C 0.7643(3) 0.8017(3) 0.14449(14) 0.0357(11) Uani 1 1 d . . . . .
H6 H 0.7038 0.8125 0.1374 0.043 Uiso 1 1 calc R . . . .
C53 C 0.5645(3) 0.7595(2) 0.04960(14) 0.0307(10) Uani 1 1 d . . . . .
H53 H 0.5299 0.8036 0.0508 0.037 Uiso 1 1 calc R . . . .
O8 O 1.0901(2) 1.44332(19) 0.43706(9) 0.0378(8) Uani 1 1 d . . . . .
N10 N 1.2130(4) 0.8987(4) 0.24115(19) 0.0800(18) Uani 1 1 d . . . . .
C50 C 0.6584(3) 0.7633(2) 0.04231(14) 0.0304(10) Uani 1 1 d . . . . .
N6 N 0.1269(4) 0.4245(3) 0.1203(2) 0.0753(17) Uani 1 1 d . . . . .
C14 C 0.6197(3) 0.5591(2) 0.31665(13) 0.0304(10) Uani 1 1 d . . . . .
H14 H 0.5652 0.5436 0.3041 0.036 Uiso 1 1 calc R . . . .
C15 C 0.6407(3) 0.5349(2) 0.35675(13) 0.0289(10) Uani 1 1 d . . . . .
H15A H 0.5991 0.5046 0.3711 0.035 Uiso 1 1 calc R . . . .
C51 C 0.7082(4) 0.6971(3) 0.04081(19) 0.0511(15) Uani 1 1 d . . . . .
H51 H 0.7712 0.6990 0.0360 0.061 Uiso 1 1 calc R . . . .
C54 C 0.5219(3) 0.6900(2) 0.05505(14) 0.0324(10) Uani 1 1 d . . . . .
H54 H 0.4589 0.6880 0.0597 0.039 Uiso 1 1 calc R . . . .
C26 C 1.0377(3) 1.1472(3) 0.12028(13) 0.0321(10) Uani 1 1 d . . . . .
C18 C 0.7222(3) 0.5551(2) 0.37577(13) 0.0278(9) Uani 1 1 d . . . . .
C27 C 1.0717(3) 1.1661(3) 0.15998(14) 0.0354(11) Uani 1 1 d . . . . .
H27 H 1.1223 1.1409 0.1709 0.043 Uiso 1 1 calc R . . . .
C22 C 0.3333(4) 0.7192(3) 0.13946(16) 0.0453(13) Uani 1 1 d . . . . .
H22 H 0.3152 0.7570 0.1210 0.054 Uiso 1 1 calc R . . . .
N3 N 0.9487(3) 1.3378(2) 0.22880(11) 0.0358(9) Uani 1 1 d . . . . .
C72 C 0.2812(4) 0.3810(3) 0.1053(2) 0.0608(17) Uani 1 1 d . . . . .
H72 H 0.3229 0.3412 0.1058 0.073 Uiso 1 1 calc R . . . .
C13 C 0.6800(3) 0.6068(3) 0.29474(14) 0.0325(10) Uani 1 1 d . . . . .
N1 N 0.7245(3) 0.6744(2) 0.23276(11) 0.0352(9) Uani 1 1 d . . . . .
C21 C 0.4227(4) 0.7198(3) 0.15338(15) 0.0408(12) Uani 1 1 d . . . . .
H21 H 0.4630 0.7571 0.1443 0.049 Uiso 1 1 calc R . . . .
C61 C 0.6090(4) 0.3586(3) 0.03317(15) 0.0364(11) Uani 1 1 d . . . . .
C38 C 0.9221(3) 1.4260(3) 0.33142(14) 0.0357(11) Uani 1 1 d . . . . .
H38 H 0.8592 1.4350 0.3328 0.043 Uiso 1 1 calc R . . . .
C39 C 0.9760(3) 1.4360(3) 0.36658(14) 0.0369(11) Uani 1 1 d . . . . .
H39 H 0.9489 1.4502 0.3917 0.044 Uiso 1 1 calc R . . . .
C42 C 1.0694(3) 1.4250(3) 0.36458(14) 0.0325(10) Uani 1 1 d . . . . .
C41 C 1.1093(3) 1.4050(3) 0.32691(14) 0.0404(12) Uani 1 1 d . . . . .
H41 H 1.1728 1.3996 0.3252 0.048 Uiso 1 1 calc R . . . .
C5 C 0.8352(3) 0.8399(3) 0.12471(14) 0.0359(11) Uani 1 1 d . . . . .
H5 H 0.8219 0.8758 0.1044 0.043 Uiso 1 1 calc R . . . .
C57 C 0.4400(3) 0.5369(3) 0.07349(15) 0.0357(11) Uani 1 1 d . . . . .
H57 H 0.4059 0.5777 0.0831 0.043 Uiso 1 1 calc R . . . .
C66 C 0.7144(3) 0.2422(2) -0.00096(14) 0.0327(10) Uani 1 1 d . . . . .
C16 C 0.7626(3) 0.6264(3) 0.31409(14) 0.0381(11) Uani 1 1 d . . . . .
H16A H 0.8043 0.6570 0.3000 0.046 Uiso 1 1 calc R . . . .
C55 C 0.5721(3) 0.6235(2) 0.05365(14) 0.0332(10) Uani 1 1 d . . . . .
C60 C 0.5469(4) 0.4197(3) 0.04781(15) 0.0364(11) Uani 1 1 d . . . . .
C25 C 1.0752(3) 1.0797(3) 0.09851(13) 0.0314(10) Uani 1 1 d . . . . .
C4 C 0.8735(3) 0.7339(3) 0.18539(15) 0.0389(12) Uani 1 1 d . . . . .
H4 H 0.8871 0.6987 0.2061 0.047 Uiso 1 1 calc R . . . .
C67 C 0.7636(3) 0.1793(2) -0.02157(13) 0.0300(10) Uani 1 1 d . . . . .
C59 C 0.4576(4) 0.4058(3) 0.06088(14) 0.0367(11) Uani 1 1 d . . . . .
H59 H 0.4347 0.3568 0.0606 0.044 Uiso 1 1 calc R . . . .
C12 C 0.6564(3) 0.6377(3) 0.25277(14) 0.0346(11) Uani 1 1 d . . . . .
C68 C 0.3075(4) 0.4509(3) 0.08978(16) 0.0412(12) Uani 1 1 d . . . . .
C63 C 0.6499(4) 0.2270(3) 0.02971(15) 0.0401(12) Uani 1 1 d . . . . .
H63 H 0.6417 0.1777 0.0389 0.048 Uiso 1 1 calc R . . . .
C69 C 0.2399(4) 0.5065(3) 0.08950(17) 0.0457(13) Uani 1 1 d . . . . .
H69 H 0.2532 0.5541 0.0789 0.055 Uiso 1 1 calc R . . . .
C70 C 0.1530(4) 0.4911(3) 0.1050(2) 0.0574(16) Uani 1 1 d . . . . .
H70 H 0.1099 0.5299 0.1046 0.069 Uiso 1 1 calc R . . . .
C40 C 1.0561(4) 1.3932(3) 0.29197(15) 0.0441(13) Uani 1 1 d . . . . .
H40 H 1.0836 1.3789 0.2669 0.053 Uiso 1 1 calc R . . . .
C19 C 0.7428(3) 0.5311(2) 0.41983(13) 0.0259(9) Uani 1 1 d . . . . .
C31 C 0.9527(3) 1.2605(3) 0.16752(14) 0.0368(11) Uani 1 1 d . . . . .
C65 C 0.7306(4) 0.3167(3) -0.01274(16) 0.0389(12) Uani 1 1 d . . . . .
H65 H 0.7760 0.3279 -0.0323 0.047 Uiso 1 1 calc R . . . .
C52 C 0.6661(4) 0.6283(3) 0.0463(2) 0.0518(15) Uani 1 1 d . . . . .
H52 H 0.7010 0.5844 0.0450 0.062 Uiso 1 1 calc R . . . .
C10 C 0.5477(3) 0.6650(3) 0.19840(14) 0.0359(11) Uani 1 1 d . . . . .
C23 C 0.3001(4) 0.6147(3) 0.17683(19) 0.0582(16) Uani 1 1 d . . . . .
H23 H 0.2581 0.5782 0.1853 0.070 Uiso 1 1 calc R . . . .
C73 C 0.5337(3) 0.8956(3) -0.04906(15) 0.0373(11) Uani 1 1 d . . . . .
H73 H 0.4982 0.8660 -0.0669 0.045 Uiso 1 1 calc R . . . .
C9 C 0.6189(3) 0.7013(3) 0.17746(14) 0.0353(11) Uani 1 1 d . . . . .
H9 H 0.6087 0.7223 0.1512 0.042 Uiso 1 1 calc R . . . .
C2 C 0.9260(3) 0.8244(3) 0.13515(13) 0.0314(10) Uani 1 1 d . . . . .
C58 C 0.4027(3) 0.4646(3) 0.07432(14) 0.0351(11) Uani 1 1 d . . . . .
C44 C 0.6658(4) 1.3952(3) 0.21343(16) 0.0456(13) Uani 1 1 d . . . . .
C46 C 0.5180(4) 1.4183(4) 0.2438(2) 0.0630(17) Uani 1 1 d . . . . .
H46 H 0.4821 1.4228 0.2677 0.076 Uiso 1 1 calc R . . . .
C11 C 0.5678(3) 0.6320(3) 0.23662(14) 0.0350(11) Uani 1 1 d . . . . .
H11 H 0.5225 0.6063 0.2514 0.042 Uiso 1 1 calc R . . . .
C1 C 1.0019(3) 0.8657(2) 0.11296(13) 0.0295(10) Uani 1 1 d . . . . .
C7 C 0.7826(3) 0.7473(3) 0.17499(13) 0.0325(10) Uani 1 1 d . . . . .
C28 C 1.0294(4) 1.2227(3) 0.18274(14) 0.0389(12) Uani 1 1 d . . . . .
H28 H 1.0529 1.2357 0.2088 0.047 Uiso 1 1 calc R . . . .
C56 C 0.5284(3) 0.5478(3) 0.05816(15) 0.0342(11) Uani 1 1 d . . . . .
C3 C 0.9448(3) 0.7716(3) 0.16559(14) 0.0366(11) Uani 1 1 d . . . . .
H3 H 1.0054 0.7613 0.1729 0.044 Uiso 1 1 calc R . . . .
C64 C 0.6792(4) 0.3737(3) 0.00470(16) 0.0395(12) Uani 1 1 d . . . . .
H64 H 0.6915 0.4234 -0.0027 0.047 Uiso 1 1 calc R . . . .
C32 C 0.9014(4) 1.3127(3) 0.19532(14) 0.0370(11) Uani 1 1 d . . . . .
C33 C 0.8099(4) 1.3313(3) 0.18921(15) 0.0398(12) Uani 1 1 d . . . . .
H33 H 0.7789 1.3135 0.1658 0.048 Uiso 1 1 calc R . . . .
C35 C 0.8144(3) 1.4032(3) 0.25222(14) 0.0376(11) Uani 1 1 d . . . . .
H35 H 0.7870 1.4351 0.2717 0.045 Uiso 1 1 calc R . . . .
C71 C 0.1920(5) 0.3706(4) 0.1202(2) 0.075(2) Uani 1 1 d . . . . .
H71 H 0.1766 0.3235 0.1308 0.090 Uiso 1 1 calc R . . . .
C49 C 0.7040(3) 0.8380(2) 0.03532(13) 0.0287(10) Uani 1 1 d . . . . .
C20 C 0.4528(3) 0.6641(3) 0.18125(14) 0.0363(11) Uani 1 1 d . . . . .
C34 C 0.7644(3) 1.3765(3) 0.21791(14) 0.0372(11) Uani 1 1 d . . . . .
C36 C 0.9054(3) 1.3815(3) 0.25682(14) 0.0344(11) Uani 1 1 d . . . . .
C37 C 0.9618(3) 1.4023(3) 0.29389(14) 0.0354(11) Uani 1 1 d . . . . .
C8 C 0.7055(3) 0.7062(3) 0.19600(13) 0.0332(10) Uani 1 1 d . . . . .
C24 C 0.3894(4) 0.6099(3) 0.19238(17) 0.0512(14) Uani 1 1 d . . . . .
H24 H 0.4060 0.5706 0.2101 0.061 Uiso 1 1 calc R . . . .
C48 C 0.6245(5) 1.4060(4) 0.17513(19) 0.070(2) Uani 1 1 d . . . . .
H48 H 0.6582 1.4016 0.1505 0.084 Uiso 1 1 calc R . . . .
C43 C 1.1296(3) 1.4320(3) 0.40289(14) 0.0331(11) Uani 1 1 d . . . . .
C45 C 0.6096(4) 1.4013(3) 0.24871(17) 0.0489(14) Uani 1 1 d . . . . .
H45 H 0.6340 1.3940 0.2753 0.059 Uiso 1 1 calc R . . . .
C74 C 0.9664(4) 0.7454(3) 0.01995(19) 0.0573(16) Uani 1 1 d . . . . .
H74 H 0.9650 0.7519 0.0488 0.069 Uiso 1 1 calc R . . . .
N9 N 0.8755(6) 0.5066(4) 0.1374(2) 0.094(2) Uani 1 1 d . . . . .
N8 N 0.4190(5) 1.1640(4) 0.1798(2) 0.092(2) Uani 1 1 d . . . . .
N7 N 0.9688(4) 0.6769(3) 0.00688(19) 0.0725(17) Uani 1 1 d D . . . .
N4 N 0.4779(4) 1.4286(4) 0.20721(19) 0.0763(17) Uani 1 1 d . . . . .
C83 C 1.1970(6) 0.9642(6) 0.2191(3) 0.097(3) Uani 1 1 d . . . . .
H83 H 1.1739 0.9591 0.1921 0.116 Uiso 1 1 calc R . . . .
C84 C 1.1902(5) 0.8257(5) 0.2232(2) 0.087(2) Uani 1 1 d . . . . .
H84A H 1.1387 0.8045 0.2379 0.130 Uiso 1 1 calc GR . . . .
H84B H 1.2421 0.7925 0.2257 0.130 Uiso 1 1 calc GR . . . .
H84C H 1.1748 0.8318 0.1942 0.130 Uiso 1 1 calc GR . . . .
C47 C 0.5307(5) 1.4236(5) 0.1740(2) 0.085(2) Uani 1 1 d . . . . .
H47 H 0.5041 1.4323 0.1480 0.102 Uiso 1 1 calc R . . . .
O20 O 1.2101(6) 1.0278(4) 0.2315(2) 0.144(3) Uani 1 1 d . . . . .
C75 C 0.9662(7) 0.6114(4) 0.0356(3) 0.105(3) Uani 1 1 d . . . . .
H75A H 1.0245 0.5861 0.0351 0.158 Uiso 1 1 calc GR . . . .
H75B H 0.9188 0.5772 0.0269 0.158 Uiso 1 1 calc GR . . . .
H75C H 0.9536 0.6286 0.0635 0.158 Uiso 1 1 calc GR . . . .
C85 C 1.2474(6) 0.9026(7) 0.2828(2) 0.122(4) Uani 1 1 d . . . . .
H85A H 1.2837 0.9474 0.2859 0.183 Uiso 1 1 calc GR . . . .
H85B H 1.2848 0.8591 0.2883 0.183 Uiso 1 1 calc GR . . . .
H85C H 1.1970 0.9039 0.3021 0.183 Uiso 1 1 calc GR . . . .
O18 O 0.4531(6) 1.2498(4) 0.1288(2) 0.134(3) Uani 1 1 d . . . . .
C80 C 0.8881(8) 0.4476(5) 0.1125(3) 0.114(3) Uani 1 1 d . . . . .
H80 H 0.9417 0.4198 0.1163 0.137 Uiso 1 1 calc R . . . .
C79 C 0.4750(9) 1.2194(7) 0.1686(5) 0.166(6) Uani 1 1 d . . . . .
H79 H 0.5234 1.2366 0.1851 0.199 Uiso 1 1 calc R . . . .
C81 C 0.9433(7) 0.5275(5) 0.1686(3) 0.105(3) Uani 1 1 d . . . . .
H81A H 0.9886 0.4883 0.1709 0.158 Uiso 1 1 calc GR . . . .
H81B H 0.9136 0.5342 0.1952 0.158 Uiso 1 1 calc GR . . . .
H81C H 0.9726 0.5737 0.1605 0.158 Uiso 1 1 calc GR . . . .
O19 O 0.8371(8) 0.4273(5) 0.0859(3) 0.212(6) Uani 1 1 d . . . . .
C82 C 0.7881(7) 0.5508(5) 0.1354(3) 0.132(4) Uani 1 1 d . . . . .
H82A H 0.7486 0.5296 0.1144 0.198 Uiso 1 1 calc GR . . . .
H82B H 0.8017 0.6023 0.1284 0.198 Uiso 1 1 calc GR . . . .
H82C H 0.7579 0.5490 0.1621 0.198 Uiso 1 1 calc GR . . . .
C76B C 0.9332(13) 0.6626(8) -0.0352(4) 0.102(5) Uani 0.565(11) 1 d D . P A 2
H76A H 0.9052 0.7077 -0.0459 0.153 Uiso 0.565(11) 1 calc GR . P A 2
H76B H 0.8882 0.6230 -0.0340 0.153 Uiso 0.565(11) 1 calc GR . P A 2
H76C H 0.9827 0.6477 -0.0532 0.153 Uiso 0.565(11) 1 calc GR . P A 2
C77 C 0.3384(10) 1.1448(11) 0.1587(5) 0.266(11) Uani 1 1 d . . . . .
H77A H 0.3160 1.1879 0.1437 0.399 Uiso 1 1 calc GR . . . .
H77B H 0.2930 1.1288 0.1786 0.399 Uiso 1 1 calc GR . . . .
H77C H 0.3508 1.1046 0.1395 0.399 Uiso 1 1 calc GR . . . .
C78 C 0.4459(11) 1.1227(8) 0.2172(4) 0.205(7) Uani 1 1 d . . . . .
H78A H 0.4577 1.0710 0.2101 0.308 Uiso 1 1 calc GR . . . .
H78B H 0.3971 1.1250 0.2375 0.308 Uiso 1 1 calc GR . . . .
H78C H 0.5004 1.1448 0.2288 0.308 Uiso 1 1 calc GR . . . .
C76A C 1.0275(17) 0.6615(10) -0.0284(6) 0.102(5) Uani 0.435(11) 1 d D . P A 1
H76D H 0.9926 0.6655 -0.0538 0.153 Uiso 0.435(11) 1 calc GR . P A 1
H76E H 1.0521 0.6114 -0.0260 0.153 Uiso 0.435(11) 1 calc GR . P A 1
H76F H 1.0770 0.6973 -0.0289 0.153 Uiso 0.435(11) 1 calc GR . P A 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
Tb2 Tb2 3.8826(4) 3_775 ?
Tb2 Tb1 3.6182(3) 3_775 ?
Tb2 Tb1 3.9419(3) . ?
Tb2 O2 2.425(3) . ?
Tb2 O9 2.358(3) . ?
Tb2 O4 2.348(3) 2_655 ?
Tb2 O16 2.404(3) 3_775 ?
Tb2 O15 2.369(3) 3_775 ?
Tb2 O15 2.396(3) . ?
Tb2 O17 2.368(3) . ?
Tb2 O6 2.452(3) 3_775 ?
Tb3 Tb1 3.8899(3) 3_775 ?
Tb3 O3 2.336(3) 2_655 ?
Tb3 O14 2.553(3) . ?
Tb3 O14 2.353(3) 3_675 ?
Tb3 O16 2.340(3) 3_775 ?
Tb3 O13 2.566(3) . ?
Tb3 O10 2.284(3) . ?
Tb3 O12 2.437(3) 1_565 ?
Tb3 O8 2.307(3) 4_585 ?
Tb1 O11 2.418(3) 3_765 ?
Tb1 O2 2.504(3) . ?
Tb1 O16 2.359(3) . ?
Tb1 O15 2.304(3) . ?
Tb1 O5 2.371(3) . ?
Tb1 O12 2.531(3) 3_765 ?
Tb1 O1 2.470(3) . ?
Tb1 O7 2.288(3) 2_745 ?
Tb1 O6 2.681(3) . ?
Tb1 C25 2.890(5) . ?
Tb1 C67 2.866(4) 3_765 ?
Tb1 C1 2.859(4) . ?
O3 Tb3 2.336(3) 2_645 ?
O3 C19 1.262(5) . ?
O21 H21A 0.8498 . ?
O21 H21B 0.8485 . ?
O11 Tb1 2.418(3) 3_765 ?
O11 C67 1.280(5) . ?
O2 C1 1.291(5) . ?
O14 Tb3 2.353(3) 3_675 ?
O14 C73 1.275(5) . ?
O9 C49 1.264(5) . ?
O4 Tb2 2.348(3) 2_645 ?
O4 C19 1.261(5) . ?
O16 Tb2 2.404(3) 3_775 ?
O16 Tb3 2.340(3) 3_775 ?
O16 H16 0.8411 . ?
O15 Tb2 2.369(3) 3_775 ?
O15 H15 0.8362 . ?
O13 C73 1.231(6) . ?
O10 C49 1.248(5) . ?
O5 C25 1.254(6) . ?
O12 Tb3 2.437(3) 1_545 ?
O12 Tb1 2.531(3) 3_765 ?
O12 C67 1.279(5) . ?
O17 C74 1.238(6) . ?
C62 H62 0.9300 . ?
C62 C61 1.397(7) . ?
C62 C63 1.385(7) . ?
O1 C1 1.243(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(6) . ?
C17 C16 1.388(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(6) . ?
C29 C26 1.384(7) . ?
N5 C60 1.346(6) . ?
N5 C56 1.349(6) . ?
O7 Tb1 2.288(3) 2_755 ?
O7 C43 1.269(6) . ?
N2 C22 1.332(7) . ?
N2 C23 1.331(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.408(6) . ?
O6 Tb2 2.452(3) 3_775 ?
O6 C25 1.270(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.385(7) . ?
C6 C7 1.397(6) . ?
C53 H53 0.9300 . ?
C53 C50 1.387(6) . ?
C53 C54 1.390(6) . ?
O8 Tb3 2.307(3) 4_686 ?
O8 C43 1.250(5) . ?
N10 C83 1.379(11) . ?
N10 C84 1.454(9) . ?
N10 C85 1.423(9) . ?
C50 C51 1.380(7) . ?
C50 C49 1.499(6) . ?
N6 C70 1.333(7) . ?
N6 C71 1.346(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(6) . ?
C14 C13 1.405(6) . ?
C15 H15A 0.9300 . ?
C15 C18 1.380(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.376(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.387(6) . ?
C26 C27 1.403(6) . ?
C26 C25 1.489(6) . ?
C18 C19 1.501(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.374(7) . ?
N3 C32 1.348(6) . ?
N3 C36 1.342(6) . ?
C72 H72 0.9300 . ?
C72 C68 1.389(7) . ?
C72 C71 1.394(8) . ?
C13 C16 1.396(7) . ?
C13 C12 1.490(6) . ?
N1 C12 1.347(6) . ?
N1 C8 1.333(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.400(7) . ?
C61 C60 1.486(7) . ?
C61 C64 1.393(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.381(6) . ?
C38 C37 1.396(6) . ?
C39 H39 0.9300 . ?
C39 C42 1.375(7) . ?
C42 C41 1.383(6) . ?
C42 C43 1.510(6) . ?
C41 H41 0.9300 . ?
C41 C40 1.375(7) . ?
C5 H5 0.9300 . ?
C5 C2 1.390(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.393(6) . ?
C57 C56 1.390(7) . ?
C66 C67 1.479(6) . ?
C66 C63 1.383(7) . ?
C66 C65 1.395(6) . ?
C16 H16A 0.9300 . ?
C55 C52 1.390(7) . ?
C55 C56 1.492(6) . ?
C60 C59 1.387(7) . ?
C4 H4 0.9300 . ?
C4 C7 1.384(7) . ?
C4 C3 1.388(7) . ?
C67 Tb1 2.866(4) 3_765 ?
C59 H59 0.9300 . ?
C59 C58 1.381(7) . ?
C12 C11 1.391(7) . ?
C68 C69 1.392(7) . ?
C68 C58 1.491(7) . ?
C63 H63 0.9300 . ?
C69 H69 0.9300 . ?
C69 C70 1.385(8) . ?
C70 H70 0.9300 . ?
C40 H40 0.9300 . ?
C40 C37 1.383(7) . ?
C31 C28 1.390(7) . ?
C31 C32 1.485(6) . ?
C65 H65 0.9300 . ?
C65 C64 1.374(7) . ?
C52 H52 0.9300 . ?
C10 C9 1.391(7) . ?
C10 C11 1.386(6) . ?
C10 C20 1.485(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(8) . ?
C73 H73 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.396(7) . ?
C2 C1 1.504(6) . ?
C2 C3 1.377(6) . ?
C44 C34 1.480(7) . ?
C44 C48 1.377(7) . ?
C44 C45 1.397(8) . ?
C46 H46 0.9300 . ?
C46 C45 1.376(8) . ?
C46 N4 1.319(8) . ?
C11 H11 0.9300 . ?
C7 C8 1.497(6) . ?
C28 H28 0.9300 . ?
C3 H3 0.9300 . ?
C64 H64 0.9300 . ?
C32 C33 1.386(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.399(6) . ?
C35 C36 1.387(7) . ?
C71 H71 0.9300 . ?
C20 C24 1.379(7) . ?
C36 C37 1.487(6) . ?
C24 H24 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.400(9) . ?
C45 H45 0.9300 . ?
C74 H74 0.9300 . ?
C74 N7 1.284(7) . ?
N9 C80 1.327(10) . ?
N9 C81 1.452(11) . ?
N9 C82 1.494(11) . ?
N8 C79 1.325(12) . ?
N8 C77 1.393(13) . ?
N8 C78 1.458(12) . ?
N7 C75 1.481(9) . ?
N7 C76B 1.463(13) . ?
N7 C76A 1.440(14) . ?
N4 C47 1.313(9) . ?
C83 H83 0.9300 . ?
C83 O20 1.210(10) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C47 H47 0.9300 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
O18 C79 1.419(15) . ?
C80 H80 0.9300 . ?
C80 O19 1.184(12) . ?
C79 H79 0.9300 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C76B H76A 0.9600 . ?
C76B H76B 0.9600 . ?
C76B H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C76A H76D 0.9600 . ?
C76A H76E 0.9600 . ?
C76A H76F 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
Tb2 Tb2 Tb1 55.083(6) 3_775 . ?
Tb1 Tb2 Tb2 63.291(6) 3_775 3_775 ?
Tb1 Tb2 Tb1 118.374(6) 3_775 . ?
O2 Tb2 Tb2 89.01(7) . 3_775 ?
O2 Tb2 Tb1 37.58(7) . . ?
O2 Tb2 Tb1 147.66(7) . 3_775 ?
O2 Tb2 O6 136.20(10) . 3_775 ?
O9 Tb2 Tb2 178.61(7) . 3_775 ?
O9 Tb2 Tb1 125.68(7) . . ?
O9 Tb2 Tb1 115.93(7) . 3_775 ?
O9 Tb2 O2 91.38(10) . . ?
O9 Tb2 O16 75.96(10) . 3_775 ?
O9 Tb2 O15 143.03(10) . 3_775 ?
O9 Tb2 O15 146.12(10) . . ?
O9 Tb2 O17 72.52(11) . . ?
O9 Tb2 O6 115.74(10) . 3_775 ?
O4 Tb2 Tb2 98.46(7) 2_655 3_775 ?
O4 Tb2 Tb1 99.15(7) 2_655 . ?
O4 Tb2 Tb1 89.12(7) 2_655 3_775 ?
O4 Tb2 O2 78.25(10) 2_655 . ?
O4 Tb2 O9 80.31(10) 2_655 . ?
O4 Tb2 O16 78.89(10) 2_655 3_775 ?
O4 Tb2 O15 74.46(10) 2_655 3_775 ?
O4 Tb2 O15 120.22(10) 2_655 . ?
O4 Tb2 O17 144.00(10) 2_655 . ?
O4 Tb2 O6 136.92(10) 2_655 3_775 ?
O16 Tb2 Tb2 103.18(7) 3_775 3_775 ?
O16 Tb2 Tb1 157.93(7) 3_775 . ?
O16 Tb2 Tb1 40.10(7) 3_775 3_775 ?
O16 Tb2 O2 155.43(10) 3_775 . ?
O16 Tb2 O6 68.16(10) 3_775 3_775 ?
O15 Tb2 Tb2 35.65(7) 3_775 3_775 ?
O15 Tb2 Tb2 35.19(6) . 3_775 ?
O15 Tb2 Tb1 38.61(7) 3_775 3_775 ?
O15 Tb2 Tb1 92.53(6) . 3_775 ?
O15 Tb2 Tb1 85.23(7) 3_775 . ?
O15 Tb2 Tb1 32.28(6) . . ?
O15 Tb2 O2 69.48(9) . . ?
O15 Tb2 O2 109.05(10) 3_775 . ?
O15 Tb2 O16 131.18(9) . 3_775 ?
O15 Tb2 O16 73.01(9) 3_775 3_775 ?
O15 Tb2 O15 70.84(11) 3_775 . ?
O15 Tb2 O6 69.98(9) 3_775 3_775 ?
O15 Tb2 O6 69.29(9) . 3_775 ?
O17 Tb2 Tb2 108.87(8) . 3_775 ?
O17 Tb2 Tb1 78.95(8) . . ?
O17 Tb2 Tb1 123.77(8) . 3_775 ?
O17 Tb2 O2 79.24(11) . . ?
O17 Tb2 O16 115.57(10) . 3_775 ?
O17 Tb2 O15 140.05(10) . 3_775 ?
O17 Tb2 O15 76.48(10) . . ?
O17 Tb2 O6 77.47(10) . 3_775 ?
O6 Tb2 Tb2 64.72(7) 3_775 3_775 ?
O6 Tb2 Tb1 47.81(7) 3_775 3_775 ?
O6 Tb2 Tb1 101.30(7) 3_775 . ?
O3 Tb3 Tb1 103.52(7) 2_655 3_775 ?
O3 Tb3 O14 125.20(10) 2_655 . ?
O3 Tb3 O14 76.85(10) 2_655 3_675 ?
O3 Tb3 O16 105.54(10) 2_655 3_775 ?
O3 Tb3 O13 150.65(11) 2_655 . ?
O3 Tb3 O12 75.57(10) 2_655 1_565 ?
O14 Tb3 Tb1 134.17(7) 3_675 3_775 ?
O14 Tb3 Tb1 131.26(6) . 3_775 ?
O14 Tb3 O14 66.62(11) 3_675 . ?
O14 Tb3 O13 50.82(10) . . ?
O14 Tb3 O13 115.72(11) 3_675 . ?
O14 Tb3 O12 100.68(10) 3_675 1_565 ?
O16 Tb3 Tb1 34.28(7) 3_775 3_775 ?
O16 Tb3 O14 168.34(10) 3_775 3_675 ?
O16 Tb3 O14 118.51(9) 3_775 . ?
O16 Tb3 O13 67.80(10) 3_775 . ?
O16 Tb3 O12 69.40(10) 3_775 1_565 ?
O13 Tb3 Tb1 86.56(8) . 3_775 ?
O10 Tb3 Tb1 116.44(8) . 3_775 ?
O10 Tb3 O3 75.98(10) . 2_655 ?
O10 Tb3 O14 78.30(10) . . ?
O10 Tb3 O14 108.15(10) . 3_675 ?
O10 Tb3 O16 83.43(10) . 3_775 ?
O10 Tb3 O13 74.87(11) . . ?
O10 Tb3 O12 133.08(10) . 1_565 ?
O10 Tb3 O8 145.88(11) . 4_585 ?
O12 Tb3 Tb1 39.34(7) 1_565 3_775 ?
O12 Tb3 O14 148.27(9) 1_565 . ?
O12 Tb3 O13 123.78(11) 1_565 . ?
O8 Tb3 Tb1 71.05(8) 4_585 3_775 ?
O8 Tb3 O3 136.89(11) 4_585 2_655 ?
O8 Tb3 O14 78.24(11) 4_585 3_675 ?
O8 Tb3 O14 73.77(11) 4_585 . ?
O8 Tb3 O16 92.92(11) 4_585 3_775 ?
O8 Tb3 O13 72.41(12) 4_585 . ?
O8 Tb3 O12 75.20(11) 4_585 1_565 ?
O11 Tb1 O2 85.44(10) 3_765 . ?
O11 Tb1 O12 52.81(10) 3_765 3_765 ?
O11 Tb1 O1 76.96(11) 3_765 . ?
O11 Tb1 O6 150.31(10) 3_765 . ?
O11 Tb1 C25 166.49(12) 3_765 . ?
O11 Tb1 C67 26.32(11) 3_765 3_765 ?
O11 Tb1 C1 79.52(11) 3_765 . ?
O2 Tb1 O12 126.56(9) . 3_765 ?
O2 Tb1 O6 74.78(9) . . ?
O2 Tb1 C25 81.47(11) . . ?
O2 Tb1 C67 107.19(12) . 3_765 ?
O2 Tb1 C1 26.82(11) . . ?
O16 Tb1 O11 120.18(10) . 3_765 ?
O16 Tb1 O2 134.17(10) . . ?
O16 Tb1 O5 81.12(10) . . ?
O16 Tb1 O12 67.50(9) . 3_765 ?
O16 Tb1 O1 159.50(10) . . ?
O16 Tb1 O6 64.99(9) . . ?
O16 Tb1 C25 72.11(11) . . ?
O16 Tb1 C67 93.99(11) . 3_765 ?
O16 Tb1 C1 156.42(11) . . ?
O15 Tb1 O11 85.68(10) . 3_765 ?
O15 Tb1 O2 69.55(9) . . ?
O15 Tb1 O16 75.01(9) . . ?
O15 Tb1 O5 118.00(10) . . ?
O15 Tb1 O12 74.95(10) . 3_765 ?
O15 Tb1 O1 120.13(10) . . ?
O15 Tb1 O6 66.88(9) . . ?
O15 Tb1 C25 92.83(11) . . ?
O15 Tb1 C67 80.07(11) . 3_765 ?
O15 Tb1 C1 95.28(11) . . ?
O5 Tb1 O11 152.85(10) . 3_765 ?
O5 Tb1 O2 90.60(11) . . ?
O5 Tb1 O12 141.99(11) . 3_765 ?
O5 Tb1 O1 79.36(11) . . ?
O5 Tb1 O6 51.16(10) . . ?
O5 Tb1 C25 25.17(12) . . ?
O5 Tb1 C67 158.71(12) . 3_765 ?
O5 Tb1 C1 84.89(12) . . ?
O12 Tb1 O6 124.66(9) 3_765 . ?
O12 Tb1 C25 139.54(11) 3_765 . ?
O12 Tb1 C67 26.51(11) 3_765 3_765 ?
O12 Tb1 C1 131.51(11) 3_765 . ?
O1 Tb1 O2 52.48(10) . . ?
O1 Tb1 O12 127.38(10) . 3_765 ?
O1 Tb1 O6 106.40(10) . . ?
O1 Tb1 C25 92.32(12) . . ?
O1 Tb1 C67 101.97(12) . 3_765 ?
O1 Tb1 C1 25.67(11) . . ?
O7 Tb1 O11 84.09(11) 2_745 3_765 ?
O7 Tb1 O2 138.05(10) 2_745 . ?
O7 Tb1 O16 85.27(11) 2_745 . ?
O7 Tb1 O15 149.20(11) 2_745 . ?
O7 Tb1 O5 81.02(12) 2_745 . ?
O7 Tb1 O12 75.72(11) 2_745 3_765 ?
O7 Tb1 O1 85.57(11) 2_745 . ?
O7 Tb1 O6 125.33(10) 2_745 . ?
O7 Tb1 C25 103.49(12) 2_745 . ?
O7 Tb1 C67 77.93(12) 2_745 3_765 ?
O7 Tb1 C1 111.22(12) 2_745 . ?
O6 Tb1 C25 26.00(11) . . ?
O6 Tb1 C67 144.11(10) . 3_765 ?
O6 Tb1 C1 91.46(11) . . ?
C67 Tb1 C25 165.72(12) 3_765 . ?
C1 Tb1 C25 87.26(12) . . ?
C1 Tb1 C67 105.62(13) . 3_765 ?
C19 O3 Tb3 118.5(3) . 2_645 ?
H21A O21 H21B 109.5 . . ?
C67 O11 Tb1 96.8(3) . 3_765 ?
Tb2 O2 Tb1 106.22(10) . . ?
C1 O2 Tb2 158.9(3) . . ?
C1 O2 Tb1 92.1(3) . . ?
Tb3 O14 Tb3 113.38(11) 3_675 . ?
C73 O14 Tb3 147.3(3) . 3_675 ?
C73 O14 Tb3 92.8(3) . . ?
C49 O9 Tb2 137.9(3) . . ?
C19 O4 Tb2 167.0(3) . 2_645 ?
Tb2 O16 H16 105.6 3_775 . ?
Tb3 O16 Tb2 120.75(11) 3_775 3_775 ?
Tb3 O16 Tb1 111.76(11) 3_775 . ?
Tb3 O16 H16 110.1 3_775 . ?
Tb1 O16 Tb2 98.88(10) . 3_775 ?
Tb1 O16 H16 108.8 . . ?
Tb2 O15 Tb2 109.16(11) 3_775 . ?
Tb2 O15 H15 109.3 3_775 . ?
Tb2 O15 H15 107.6 . . ?
Tb1 O15 Tb2 101.48(10) . 3_775 ?
Tb1 O15 Tb2 114.00(11) . . ?
Tb1 O15 H15 115.0 . . ?
C73 O13 Tb3 93.3(3) . . ?
C49 O10 Tb3 135.7(3) . . ?
C25 O5 Tb1 101.3(3) . . ?
Tb3 O12 Tb1 103.05(10) 1_545 3_765 ?
C67 O12 Tb3 156.4(3) . 1_545 ?
C67 O12 Tb1 91.5(3) . 3_765 ?
C74 O17 Tb2 131.5(4) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C63 C62 C61 120.1(5) . . ?
C1 O1 Tb1 94.9(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(4) . . ?
C30 C29 H29 119.3 . . ?
C30 C29 C26 121.4(4) . . ?
C26 C29 H29 119.3 . . ?
C60 N5 C56 118.1(4) . . ?
C43 O7 Tb1 141.7(3) . 2_755 ?
C23 N2 C22 115.9(5) . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.9(5) . . ?
C31 C30 H30 120.1 . . ?
Tb2 O6 Tb1 89.54(9) 3_775 . ?
C25 O6 Tb2 144.1(3) . 3_775 ?
C25 O6 Tb1 86.2(3) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.9(5) . . ?
C7 C6 H6 119.5 . . ?
C50 C53 H53 119.9 . . ?
C50 C53 C54 120.1(4) . . ?
C54 C53 H53 119.9 . . ?
C43 O8 Tb3 131.7(3) . 4_686 ?
C83 N10 C84 120.7(7) . . ?
C83 N10 C85 119.7(8) . . ?
C85 N10 C84 119.5(8) . . ?
C53 C50 C49 120.3(4) . . ?
C51 C50 C53 118.8(4) . . ?
C51 C50 C49 120.9(4) . . ?
C70 N6 C71 115.4(5) . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C14 C15 H15A 119.4 . . ?
C18 C15 C14 121.1(4) . . ?
C18 C15 H15A 119.4 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.1(5) . . ?
C52 C51 H51 119.5 . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.0(4) . . ?
C55 C54 H54 119.5 . . ?
C29 C26 C27 119.1(4) . . ?
C29 C26 C25 121.6(4) . . ?
C27 C26 C25 119.0(4) . . ?
C17 C18 C19 120.3(4) . . ?
C15 C18 C17 118.9(4) . . ?
C15 C18 C19 120.8(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 H27 120.3 . . ?
N2 C22 H22 117.9 . . ?
N2 C22 C21 124.2(5) . . ?
C21 C22 H22 117.9 . . ?
C36 N3 C32 118.7(4) . . ?
C68 C72 H72 120.1 . . ?
C68 C72 C71 119.7(6) . . ?
C71 C72 H72 120.1 . . ?
C14 C13 C12 121.7(4) . . ?
C16 C13 C14 117.8(4) . . ?
C16 C13 C12 120.4(4) . . ?
C8 N1 C12 118.1(4) . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
C62 C61 C60 121.0(4) . . ?
C64 C61 C62 118.3(4) . . ?
C64 C61 C60 120.7(4) . . ?
C39 C38 H38 119.9 . . ?
C39 C38 C37 120.2(5) . . ?
C37 C38 H38 119.9 . . ?
C38 C39 H39 119.8 . . ?
C42 C39 C38 120.3(4) . . ?
C42 C39 H39 119.8 . . ?
C39 C42 C41 119.5(4) . . ?
C39 C42 C43 121.6(4) . . ?
C41 C42 C43 118.9(4) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 C42 120.6(5) . . ?
C40 C41 H41 119.7 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C2 120.1(4) . . ?
C2 C5 H5 120.0 . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C56 C57 C58 119.7(4) . . ?
C63 C66 C67 119.8(4) . . ?
C63 C66 C65 119.4(4) . . ?
C65 C66 C67 120.8(4) . . ?
C17 C16 C13 121.2(4) . . ?
C17 C16 H16A 119.4 . . ?
C13 C16 H16A 119.4 . . ?
C54 C55 C52 118.2(4) . . ?
C54 C55 C56 122.5(4) . . ?
C52 C55 C56 119.3(4) . . ?
N5 C60 C61 115.3(4) . . ?
N5 C60 C59 122.3(4) . . ?
C59 C60 C61 122.3(4) . . ?
O5 C25 Tb1 53.6(2) . . ?
O5 C25 O6 121.3(4) . . ?
O5 C25 C26 119.5(4) . . ?
O6 C25 Tb1 67.8(2) . . ?
O6 C25 C26 119.2(4) . . ?
C26 C25 Tb1 171.6(3) . . ?
C7 C4 H4 119.3 . . ?
C7 C4 C3 121.4(4) . . ?
C3 C4 H4 119.3 . . ?
O11 C67 Tb1 56.9(2) . 3_765 ?
O11 C67 C66 120.9(4) . . ?
O12 C67 Tb1 62.0(2) . 3_765 ?
O12 C67 O11 118.8(4) . . ?
O12 C67 C66 120.2(4) . . ?
C66 C67 Tb1 175.1(3) . 3_765 ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 120.1(4) . . ?
C58 C59 H59 120.0 . . ?
N1 C12 C13 115.8(4) . . ?
N1 C12 C11 122.7(4) . . ?
C11 C12 C13 121.4(4) . . ?
C72 C68 C69 116.1(5) . . ?
C72 C68 C58 121.3(5) . . ?
C69 C68 C58 122.6(4) . . ?
C62 C63 H63 119.6 . . ?
C66 C63 C62 120.8(4) . . ?
C66 C63 H63 119.6 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.2(5) . . ?
C70 C69 H69 119.9 . . ?
N6 C70 C69 124.4(6) . . ?
N6 C70 H70 117.8 . . ?
C69 C70 H70 117.8 . . ?
C41 C40 H40 119.8 . . ?
C41 C40 C37 120.3(4) . . ?
C37 C40 H40 119.8 . . ?
O3 C19 C18 117.4(4) . . ?
O4 C19 O3 124.3(4) . . ?
O4 C19 C18 118.3(4) . . ?
C30 C31 C32 121.7(5) . . ?
C28 C31 C30 118.4(4) . . ?
C28 C31 C32 119.7(4) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 C66 119.6(5) . . ?
C64 C65 H65 120.2 . . ?
C51 C52 C55 120.8(5) . . ?
C51 C52 H52 119.6 . . ?
C55 C52 H52 119.6 . . ?
C9 C10 C20 121.3(4) . . ?
C11 C10 C9 117.5(5) . . ?
C11 C10 C20 121.2(4) . . ?
N2 C23 H23 117.8 . . ?
N2 C23 C24 124.3(5) . . ?
C24 C23 H23 117.8 . . ?
O14 C73 H73 118.8 . . ?
O13 C73 O14 122.5(4) . . ?
O13 C73 H73 118.8 . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
C5 C2 C1 119.3(4) . . ?
C3 C2 C5 119.5(4) . . ?
C3 C2 C1 121.2(4) . . ?
C57 C58 C68 121.2(4) . . ?
C59 C58 C57 117.6(5) . . ?
C59 C58 C68 121.2(4) . . ?
C48 C44 C34 122.7(5) . . ?
C48 C44 C45 116.9(5) . . ?
C45 C44 C34 120.4(5) . . ?
C45 C46 H46 118.0 . . ?
N4 C46 H46 118.0 . . ?
N4 C46 C45 124.0(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11 120.2 . . ?
O2 C1 Tb1 61.0(2) . . ?
O2 C1 C2 118.5(4) . . ?
O1 C1 Tb1 59.4(2) . . ?
O1 C1 O2 120.4(4) . . ?
O1 C1 C2 121.1(4) . . ?
C2 C1 Tb1 177.2(3) . . ?
C6 C7 C8 120.4(4) . . ?
C4 C7 C6 118.0(4) . . ?
C4 C7 C8 121.6(4) . . ?
C27 C28 C31 121.5(4) . . ?
C27 C28 H28 119.2 . . ?
C31 C28 H28 119.2 . . ?
N5 C56 C57 122.1(4) . . ?
N5 C56 C55 114.3(4) . . ?
C57 C56 C55 123.6(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3 120.0 . . ?
C61 C64 H64 119.2 . . ?
C65 C64 C61 121.5(4) . . ?
C65 C64 H64 119.2 . . ?
N3 C32 C31 115.1(4) . . ?
N3 C32 C33 121.6(4) . . ?
C33 C32 C31 123.2(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C36 C35 C34 119.0(4) . . ?
N6 C71 C72 124.2(6) . . ?
N6 C71 H71 117.9 . . ?
C72 C71 H71 117.9 . . ?
O9 C49 C50 117.3(4) . . ?
O10 C49 O9 125.1(4) . . ?
O10 C49 C50 117.7(4) . . ?
C21 C20 C10 121.3(4) . . ?
C24 C20 C21 116.5(5) . . ?
C24 C20 C10 122.2(4) . . ?
C33 C34 C44 121.9(4) . . ?
C33 C34 C35 117.8(5) . . ?
C35 C34 C44 120.3(4) . . ?
N3 C36 C35 122.6(4) . . ?
N3 C36 C37 114.6(4) . . ?
C35 C36 C37 122.8(4) . . ?
C38 C37 C36 122.1(4) . . ?
C40 C37 C38 118.9(4) . . ?
C40 C37 C36 118.9(4) . . ?
N1 C8 C9 122.4(4) . . ?
N1 C8 C7 116.5(4) . . ?
C9 C8 C7 121.1(4) . . ?
C23 C24 H24 120.4 . . ?
C20 C24 C23 119.3(5) . . ?
C20 C24 H24 120.4 . . ?
C44 C48 H48 120.7 . . ?
C44 C48 C47 118.6(6) . . ?
C47 C48 H48 120.7 . . ?
O7 C43 C42 116.9(4) . . ?
O8 C43 O7 126.0(4) . . ?
O8 C43 C42 117.1(4) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.4(5) . . ?
C46 C45 H45 120.3 . . ?
O17 C74 H74 116.1 . . ?
O17 C74 N7 127.7(6) . . ?
N7 C74 H74 116.1 . . ?
C80 N9 C81 121.3(9) . . ?
C80 N9 C82 120.3(9) . . ?
C81 N9 C82 118.3(7) . . ?
C79 N8 C77 124.6(13) . . ?
C79 N8 C78 115.4(11) . . ?
C77 N8 C78 119.9(12) . . ?
C74 N7 C75 122.6(6) . . ?
C74 N7 C76B 116.9(8) . . ?
C74 N7 C76A 116.7(9) . . ?
C76B N7 C75 115.1(7) . . ?
C76A N7 C75 110.6(9) . . ?
C47 N4 C46 116.7(6) . . ?
N10 C83 H83 116.9 . . ?
O20 C83 N10 126.2(10) . . ?
O20 C83 H83 116.9 . . ?
N10 C84 H84A 109.5 . . ?
N10 C84 H84B 109.5 . . ?
N10 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C48 C47 H47 117.8 . . ?
N4 C47 C48 124.3(6) . . ?
N4 C47 H47 117.8 . . ?
N7 C75 H75A 109.5 . . ?
N7 C75 H75B 109.5 . . ?
N7 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N10 C85 H85A 109.5 . . ?
N10 C85 H85B 109.5 . . ?
N10 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N9 C80 H80 117.2 . . ?
O19 C80 N9 125.6(11) . . ?
O19 C80 H80 117.2 . . ?
N8 C79 O18 112.7(13) . . ?
N8 C79 H79 123.7 . . ?
O18 C79 H79 123.7 . . ?
N9 C81 H81A 109.5 . . ?
N9 C81 H81B 109.5 . . ?
N9 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N9 C82 H82A 109.5 . . ?
N9 C82 H82B 109.5 . . ?
N9 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N7 C76B H76A 109.5 . . ?
N7 C76B H76B 109.5 . . ?
N7 C76B H76C 109.5 . . ?
H76A C76B H76B 109.5 . . ?
H76A C76B H76C 109.5 . . ?
H76B C76B H76C 109.5 . . ?
N8 C77 H77A 109.5 . . ?
N8 C77 H77B 109.5 . . ?
N8 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N8 C78 H78A 109.5 . . ?
N8 C78 H78B 109.5 . . ?
N8 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N7 C76A H76D 109.5 . . ?
N7 C76A H76E 109.5 . . ?
N7 C76A H76F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 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
Tb2 O2 C1 Tb1 150.7(8) . . . . ?
Tb2 O2 C1 O1 153.1(6) . . . . ?
Tb2 O2 C1 C2 -26.1(10) . . . . ?
Tb2 O9 C49 O10 -1.8(7) . . . . ?
Tb2 O9 C49 C50 177.9(3) . . . . ?
Tb2 O4 C19 O3 -15.9(15) 2_645 . . . ?
Tb2 O4 C19 C18 163.5(10) 2_645 . . . ?
Tb2 O17 C74 N7 152.8(6) . . . . ?
Tb2 O6 C25 Tb1 -84.0(4) 3_775 . . . ?
Tb2 O6 C25 O5 -81.4(6) 3_775 . . . ?
Tb2 O6 C25 C26 101.3(5) 3_775 . . . ?
Tb3 O3 C19 O4 2.8(5) 2_645 . . . ?
Tb3 O3 C19 C18 -176.6(3) 2_645 . . . ?
Tb3 O14 C73 O13 8.5(5) . . . . ?
Tb3 O14 C73 O13 152.6(4) 3_675 . . . ?
Tb3 O13 C73 O14 -8.5(5) . . . . ?
Tb3 O10 C49 O9 43.1(7) . . . . ?
Tb3 O10 C49 C50 -136.7(3) . . . . ?
Tb3 O12 C67 Tb1 -128.6(7) 1_545 . . 3_765 ?
Tb3 O12 C67 O11 -131.9(6) 1_545 . . . ?
Tb3 O12 C67 C66 46.4(9) 1_545 . . . ?
Tb3 O8 C43 O7 22.9(7) 4_686 . . . ?
Tb3 O8 C43 C42 -156.6(3) 4_686 . . . ?
Tb1 O11 C67 O12 3.4(4) 3_765 . . . ?
Tb1 O11 C67 C66 -174.8(4) 3_765 . . . ?
Tb1 O2 C1 O1 2.4(4) . . . . ?
Tb1 O2 C1 C2 -176.8(3) . . . . ?
Tb1 O5 C25 O6 -3.0(5) . . . . ?
Tb1 O5 C25 C26 174.3(3) . . . . ?
Tb1 O12 C67 O11 -3.2(4) 3_765 . . . ?
Tb1 O12 C67 C66 175.0(4) 3_765 . . . ?
Tb1 O1 C1 O2 -2.5(4) . . . . ?
Tb1 O1 C1 C2 176.8(4) . . . . ?
Tb1 O7 C43 O8 -6.3(8) 2_755 . . . ?
Tb1 O7 C43 C42 173.2(3) 2_755 . . . ?
Tb1 O6 C25 O5 2.6(4) . . . . ?
Tb1 O6 C25 C26 -174.7(4) . . . . ?
O17 C74 N7 C75 -177.9(7) . . . . ?
O17 C74 N7 C76B -24.9(13) . . . . ?
O17 C74 N7 C76A 40.0(15) . . . . ?
C62 C61 C60 N5 156.4(5) . . . . ?
C62 C61 C60 C59 -26.3(8) . . . . ?
C62 C61 C64 C65 6.1(8) . . . . ?
C17 C18 C19 O3 -8.6(6) . . . . ?
C17 C18 C19 O4 172.0(4) . . . . ?
C29 C30 C31 C28 2.7(8) . . . . ?
C29 C30 C31 C32 -172.2(5) . . . . ?
C29 C26 C27 C28 2.7(7) . . . . ?
C29 C26 C25 O5 -166.5(4) . . . . ?
C29 C26 C25 O6 10.9(7) . . . . ?
N5 C60 C59 C58 -3.1(8) . . . . ?
N2 C22 C21 C20 -0.2(8) . . . . ?
N2 C23 C24 C20 1.5(10) . . . . ?
C30 C29 C26 C27 -3.8(7) . . . . ?
C30 C29 C26 C25 170.4(4) . . . . ?
C30 C31 C28 C27 -3.8(8) . . . . ?
C30 C31 C32 N3 -165.2(5) . . . . ?
C30 C31 C32 C33 18.7(8) . . . . ?
C6 C5 C2 C1 179.3(4) . . . . ?
C6 C5 C2 C3 -0.8(7) . . . . ?
C6 C7 C8 N1 -159.2(4) . . . . ?
C6 C7 C8 C9 21.4(7) . . . . ?
C53 C50 C51 C52 0.2(8) . . . . ?
C53 C50 C49 O9 -178.5(4) . . . . ?
C53 C50 C49 O10 1.2(6) . . . . ?
C53 C54 C55 C52 -0.6(7) . . . . ?
C53 C54 C55 C56 -178.2(4) . . . . ?
C50 C53 C54 C55 0.5(7) . . . . ?
C50 C51 C52 C55 -0.3(10) . . . . ?
C14 C15 C18 C17 0.5(7) . . . . ?
C14 C15 C18 C19 177.6(4) . . . . ?
C14 C13 C16 C17 -1.4(7) . . . . ?
C14 C13 C12 N1 -171.6(4) . . . . ?
C14 C13 C12 C11 11.6(7) . . . . ?
C15 C14 C13 C16 2.3(7) . . . . ?
C15 C14 C13 C12 -175.9(4) . . . . ?
C15 C18 C19 O3 174.4(4) . . . . ?
C15 C18 C19 O4 -5.0(6) . . . . ?
C51 C50 C49 O9 0.2(7) . . . . ?
C51 C50 C49 O10 179.9(5) . . . . ?
C54 C53 C50 C51 -0.3(7) . . . . ?
C54 C53 C50 C49 178.4(4) . . . . ?
C54 C55 C52 C51 0.5(8) . . . . ?
C54 C55 C56 N5 164.3(4) . . . . ?
C54 C55 C56 C57 -15.4(7) . . . . ?
C26 C29 C30 C31 1.1(8) . . . . ?
C26 C27 C28 C31 1.2(8) . . . . ?
C18 C17 C16 C13 0.1(8) . . . . ?
C27 C26 C25 O5 7.7(7) . . . . ?
C27 C26 C25 O6 -174.9(4) . . . . ?
C22 N2 C23 C24 -0.2(9) . . . . ?
C22 C21 C20 C10 -177.3(5) . . . . ?
C22 C21 C20 C24 1.5(7) . . . . ?
N3 C32 C33 C34 -0.2(8) . . . . ?
N3 C36 C37 C38 -159.3(5) . . . . ?
N3 C36 C37 C40 16.4(7) . . . . ?
C72 C68 C69 C70 1.4(8) . . . . ?
C72 C68 C58 C57 -155.8(5) . . . . ?
C72 C68 C58 C59 23.2(8) . . . . ?
C13 C14 C15 C18 -1.9(7) . . . . ?
C13 C12 C11 C10 176.7(4) . . . . ?
N1 C12 C11 C10 0.1(8) . . . . ?
C21 C20 C24 C23 -2.1(8) . . . . ?
C61 C62 C63 C66 0.3(8) . . . . ?
C61 C60 C59 C58 179.8(4) . . . . ?
C38 C39 C42 C41 1.0(7) . . . . ?
C38 C39 C42 C43 -177.1(4) . . . . ?
C39 C38 C37 C40 -3.5(8) . . . . ?
C39 C38 C37 C36 172.1(5) . . . . ?
C39 C42 C41 C40 -2.6(8) . . . . ?
C39 C42 C43 O7 -175.0(4) . . . . ?
C39 C42 C43 O8 4.5(7) . . . . ?
C42 C41 C40 C37 1.1(8) . . . . ?
C41 C42 C43 O7 6.8(7) . . . . ?
C41 C42 C43 O8 -173.7(4) . . . . ?
C41 C40 C37 C38 1.9(8) . . . . ?
C41 C40 C37 C36 -173.8(5) . . . . ?
C5 C6 C7 C4 1.3(7) . . . . ?
C5 C6 C7 C8 -179.7(4) . . . . ?
C5 C2 C1 O2 -17.9(6) . . . . ?
C5 C2 C1 O1 162.8(4) . . . . ?
C5 C2 C3 C4 0.5(7) . . . . ?
C66 C65 C64 C61 -1.9(8) . . . . ?
C16 C17 C18 C15 0.4(7) . . . . ?
C16 C17 C18 C19 -176.7(4) . . . . ?
C16 C13 C12 N1 10.3(7) . . . . ?
C16 C13 C12 C11 -166.5(5) . . . . ?
C60 N5 C56 C57 1.4(7) . . . . ?
C60 N5 C56 C55 -178.3(4) . . . . ?
C60 C61 C64 C65 -172.6(5) . . . . ?
C60 C59 C58 C57 1.0(7) . . . . ?
C60 C59 C58 C68 -178.1(5) . . . . ?
C25 C26 C27 C28 -171.7(4) . . . . ?
C4 C7 C8 N1 19.8(7) . . . . ?
C4 C7 C8 C9 -159.6(5) . . . . ?
C67 C66 C63 C62 -174.5(5) . . . . ?
C67 C66 C65 C64 175.3(5) . . . . ?
C12 C13 C16 C17 176.8(5) . . . . ?
C12 N1 C8 C9 -1.5(7) . . . . ?
C12 N1 C8 C7 179.2(4) . . . . ?
C68 C72 C71 N6 1.0(12) . . . . ?
C68 C69 C70 N6 -0.9(10) . . . . ?
C63 C62 C61 C60 173.5(5) . . . . ?
C63 C62 C61 C64 -5.3(8) . . . . ?
C63 C66 C67 O11 -177.2(5) . . . . ?
C63 C66 C67 O12 4.6(7) . . . . ?
C63 C66 C65 C64 -3.3(8) . . . . ?
C69 C68 C58 C57 24.4(8) . . . . ?
C69 C68 C58 C59 -156.6(5) . . . . ?
C70 N6 C71 C72 -0.4(12) . . . . ?
C31 C32 C33 C34 175.7(5) . . . . ?
C65 C66 C67 O11 4.2(7) . . . . ?
C65 C66 C67 O12 -174.0(4) . . . . ?
C65 C66 C63 C62 4.1(8) . . . . ?
C52 C55 C56 N5 -13.4(7) . . . . ?
C52 C55 C56 C57 167.0(5) . . . . ?
C10 C9 C8 N1 2.9(7) . . . . ?
C10 C9 C8 C7 -177.8(4) . . . . ?
C10 C20 C24 C23 176.7(5) . . . . ?
C23 N2 C22 C21 -0.5(8) . . . . ?
C9 C10 C11 C12 1.3(7) . . . . ?
C9 C10 C20 C21 -23.8(7) . . . . ?
C9 C10 C20 C24 157.5(5) . . . . ?
C58 C57 C56 N5 -3.4(7) . . . . ?
C58 C57 C56 C55 176.2(4) . . . . ?
C58 C68 C69 C70 -178.8(5) . . . . ?
C44 C48 C47 N4 -2.0(13) . . . . ?
C46 N4 C47 C48 2.1(12) . . . . ?
C11 C10 C9 C8 -2.7(7) . . . . ?
C11 C10 C20 C21 153.7(5) . . . . ?
C11 C10 C20 C24 -24.9(8) . . . . ?
C1 C2 C3 C4 -179.5(4) . . . . ?
C7 C6 C5 C2 -0.2(7) . . . . ?
C7 C4 C3 C2 0.6(8) . . . . ?
C28 C31 C32 N3 20.1(7) . . . . ?
C28 C31 C32 C33 -156.1(5) . . . . ?
C56 N5 C60 C61 179.2(4) . . . . ?
C56 N5 C60 C59 1.9(7) . . . . ?
C56 C57 C58 C59 2.1(7) . . . . ?
C56 C57 C58 C68 -178.8(5) . . . . ?
C56 C55 C52 C51 178.2(5) . . . . ?
C3 C4 C7 C6 -1.5(7) . . . . ?
C3 C4 C7 C8 179.5(4) . . . . ?
C3 C2 C1 O2 162.1(4) . . . . ?
C3 C2 C1 O1 -17.1(7) . . . . ?
C64 C61 C60 N5 -24.8(7) . . . . ?
C64 C61 C60 C59 152.5(5) . . . . ?
C32 N3 C36 C35 -1.4(7) . . . . ?
C32 N3 C36 C37 176.4(4) . . . . ?
C32 C31 C28 C27 171.1(5) . . . . ?
C32 C33 C34 C44 -177.6(5) . . . . ?
C32 C33 C34 C35 1.2(8) . . . . ?
C35 C36 C37 C38 18.5(8) . . . . ?
C35 C36 C37 C40 -165.8(5) . . . . ?
C71 N6 C70 C69 0.3(11) . . . . ?
C71 C72 C68 C69 -1.4(9) . . . . ?
C71 C72 C68 C58 178.8(6) . . . . ?
C49 C50 C51 C52 -178.5(5) . . . . ?
C20 C10 C9 C8 174.9(4) . . . . ?
C20 C10 C11 C12 -176.3(4) . . . . ?
C34 C44 C48 C47 -179.9(6) . . . . ?
C34 C44 C45 C46 -179.6(5) . . . . ?
C34 C35 C36 N3 2.4(8) . . . . ?
C34 C35 C36 C37 -175.2(5) . . . . ?
C36 N3 C32 C31 -176.0(4) . . . . ?
C36 N3 C32 C33 0.3(7) . . . . ?
C36 C35 C34 C44 176.6(5) . . . . ?
C36 C35 C34 C33 -2.2(8) . . . . ?
C37 C38 C39 C42 2.0(8) . . . . ?
C8 N1 C12 C13 -176.8(4) . . . . ?
C8 N1 C12 C11 -0.1(7) . . . . ?
C48 C44 C34 C33 -34.9(9) . . . . ?
C48 C44 C34 C35 146.3(6) . . . . ?
C48 C44 C45 C46 -0.7(9) . . . . ?
C43 C42 C41 C40 175.6(5) . . . . ?
C45 C44 C34 C33 143.9(5) . . . . ?
C45 C44 C34 C35 -34.9(8) . . . . ?
C45 C44 C48 C47 1.2(10) . . . . ?
C45 C46 N4 C47 -1.5(11) . . . . ?
N4 C46 C45 C44 0.9(10) . . . . ?
C84 N10 C83 O20 177.1(8) . . . . ?
C85 N10 C83 O20 0.6(13) . . . . ?
C81 N9 C80 O19 -178.9(13) . . . . ?
C82 N9 C80 O19 4.4(18) . . . . ?
C77 N8 C79 O18 -9.9(17) . . . . ?
C78 N8 C79 O18 171.0(10) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.271
_oxdiff_exptl_absorpt_empirical_full_min 0.802
