# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

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

data_ws-647-eu
_database_code_depnum_ccdc_archive 'CCDC 2013756'
loop_
_audit_author_name
_audit_author_address
'guang-ming liang'
;CHINA WEST NORMAL UNIVERSITY
China
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_audit_creation_date             2020-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H43 Eu N2 O8, C2 H3 N'
_chemical_formula_sum            'C49 H47 Eu N3 O8'
_chemical_formula_weight         957.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9091(5)
_cell_length_b                   12.2913(6)
_cell_length_c                   17.0750(6)
_cell_angle_alpha                73.967(4)
_cell_angle_beta                 85.325(3)
_cell_angle_gamma                75.370(4)
_cell_volume                     2128.96(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8341
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6630
_cell_measurement_theta_min      3.5520
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             978
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33223
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.029
_diffrn_reflns_theta_min         3.344
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  60.00   1.00    2.00    --   17.61 -99.00  90.00   80
  2  ω    -32.00  16.00   1.00    2.00    --  -19.88 -89.00-155.00   48
  3  ω    -40.00  49.00   1.00    2.00    --  -19.88  57.00-180.00   89
  4  ω    -90.00  10.00   1.00    2.00    --  -19.88 -77.00 -60.00  100
  5  ω    -64.00  53.00   1.00    2.00    --  -19.88  19.00 120.00  117
  6  ω    -96.00 -34.00   1.00    2.00    --  -19.88 178.00-150.00   62
  7  ω    -89.00   2.00   1.00    2.00    --  -19.88 -57.00  30.00   91
  8  ω    -89.00 -48.00   1.00    2.00    --  -19.88 -57.00 150.00   41
  9  ω    -93.00  24.00   1.00    2.00    --  -19.88 -19.00  30.00  117
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8144
_reflns_number_total             10171
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.017
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         10171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+1.1403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0925
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C46(H46A,H46B), C15(H15A,H15B), C29(H29A,H29B), C44(H44A,H44B)
2.c Aromatic/amide H refined with riding coordinates:
 C43(H43), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C31(H31), C32(H32), C34(H34), C35(H35), C39(H39), C41(H41)
2.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C45(H45A,H45B,H45C), C48(H48A,H48B,H48C)
;
_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 0.51981(2) 1.91586(2) -0.37408(2) 0.02911(7) Uani 1 1 d . . . . .
O1 O 0.3180(2) 1.9959(2) -0.30358(15) 0.0360(6) Uani 1 1 d . . . . .
O2 O 0.4157(2) 2.1219(2) -0.38431(14) 0.0340(6) Uani 1 1 d . . . . .
O3 O 0.2897(2) 2.0112(2) 0.39676(14) 0.0373(6) Uani 1 1 d . . . . .
O4 O 0.3813(2) 1.9615(2) 0.51496(15) 0.0369(6) Uani 1 1 d . . . . .
O5 O 0.3079(3) 1.2300(2) 0.28575(16) 0.0415(7) Uani 1 1 d . . . . .
O6 O 0.4138(2) 1.0779(3) 0.24362(15) 0.0425(7) Uani 1 1 d . . . . .
O7 O 0.6211(3) 1.7799(2) -0.45276(16) 0.0504(8) Uani 1 1 d . . . . .
H7A H 0.5768 1.7937 -0.4961 0.076 Uiso 1 1 d GR . . . .
H7B H 0.6179 1.7086 -0.4270 0.076 Uiso 1 1 d GR . . . .
O8 O 0.4337(3) 1.7541(3) -0.31650(19) 0.0548(8) Uani 1 1 d . . . . .
N1 N 0.3320(3) 1.7544(3) 0.10123(17) 0.0342(7) Uani 1 1 d . . . . .
N2 N 0.3092(3) 1.6307(3) -0.2667(2) 0.0482(9) Uani 1 1 d . . . . .
C43 C 0.3417(4) 1.7294(4) -0.2750(3) 0.0519(11) Uani 1 1 d . . . . .
H43 H 0.2932 1.7827 -0.2485 0.062 Uiso 1 1 calc R . . . .
C1 C 0.3780(4) 1.8609(4) 0.0731(2) 0.0428(10) Uani 1 1 d . . . . .
H1A H 0.4697 1.8393 0.0693 0.051 Uiso 1 1 calc R . . . .
H1B H 0.3556 1.9046 0.1138 0.051 Uiso 1 1 calc R . . . .
C46 C 0.2012(4) 1.6028(5) -0.2160(3) 0.0658(14) Uani 1 1 d . . . . .
H46A H 0.1499 1.5746 -0.2461 0.079 Uiso 1 1 calc R . . . .
H46B H 0.1494 1.6733 -0.2043 0.079 Uiso 1 1 calc R . . . .
C2 C 0.3270(4) 1.9398(3) -0.0082(2) 0.0368(9) Uani 1 1 d . . . . .
C47 C 0.2399(5) 1.5123(6) -0.1369(3) 0.0859(19) Uani 1 1 d . . . . .
H47A H 0.1656 1.4986 -0.1055 0.129 Uiso 1 1 calc GR . . . .
H47B H 0.2908 1.5396 -0.1068 0.129 Uiso 1 1 calc GR . . . .
H47C H 0.2879 1.4410 -0.1480 0.129 Uiso 1 1 calc GR . . . .
C3 C 0.1990(4) 1.9922(4) -0.0196(2) 0.0436(10) Uani 1 1 d . . . . .
H3 H 0.1417 1.9734 0.0223 0.052 Uiso 1 1 calc R . . . .
C4 C 0.1550(4) 2.0720(4) -0.0923(2) 0.0410(10) Uani 1 1 d . . . . .
H4 H 0.0686 2.1053 -0.0987 0.049 Uiso 1 1 calc R . . . .
C5 C 0.2388(3) 2.1031(3) -0.1561(2) 0.0315(8) Uani 1 1 d . . . . .
C6 C 0.3661(4) 2.0484(3) -0.1452(2) 0.0354(9) Uani 1 1 d . . . . .
H6 H 0.4235 2.0664 -0.1873 0.042 Uiso 1 1 calc R . . . .
C7 C 0.4096(4) 1.9672(3) -0.0729(2) 0.0379(9) Uani 1 1 d . . . . .
H7 H 0.4953 1.9306 -0.0675 0.046 Uiso 1 1 calc R . . . .
C8 C 0.1923(3) 2.1990(3) -0.2300(2) 0.0330(8) Uani 1 1 d . . . . .
C9 C 0.1037(4) 2.2985(4) -0.2190(3) 0.0454(10) Uani 1 1 d . . . . .
H9 H 0.0752 2.3008 -0.1665 0.054 Uiso 1 1 calc R . . . .
C10 C 0.0574(4) 2.3934(4) -0.2833(3) 0.0518(11) Uani 1 1 d . . . . .
H10 H -0.0029 2.4572 -0.2741 0.062 Uiso 1 1 calc R . . . .
C11 C 0.1007(4) 2.3930(4) -0.3611(3) 0.0539(12) Uani 1 1 d . . . . .
H11 H 0.0700 2.4566 -0.4047 0.065 Uiso 1 1 calc R . . . .
C12 C 0.1910(4) 2.2968(4) -0.3743(3) 0.0490(11) Uani 1 1 d . . . . .
H12 H 0.2217 2.2975 -0.4268 0.059 Uiso 1 1 calc R . . . .
C13 C 0.2360(3) 2.1995(3) -0.3098(2) 0.0318(8) Uani 1 1 d . . . . .
C14 C 0.3277(3) 2.0990(3) -0.3325(2) 0.0309(8) Uani 1 1 d . . . . .
C15 C 0.3885(4) 1.6890(4) 0.1810(2) 0.0405(10) Uani 1 1 d . . . . .
H15A H 0.4771 1.6909 0.1787 0.049 Uiso 1 1 calc R . . . .
H15B H 0.3851 1.6082 0.1909 0.049 Uiso 1 1 calc R . . . .
C16 C 0.3261(4) 1.7333(3) 0.2517(2) 0.0326(8) Uani 1 1 d . . . . .
C17 C 0.1954(4) 1.7620(3) 0.2612(2) 0.0378(9) Uani 1 1 d . . . . .
H17 H 0.1447 1.7603 0.2206 0.045 Uiso 1 1 calc R . . . .
C18 C 0.1390(4) 1.7933(3) 0.3300(2) 0.0356(9) Uani 1 1 d . . . . .
H18 H 0.0511 1.8133 0.3345 0.043 Uiso 1 1 calc R . . . .
C19 C 0.2121(3) 1.7954(3) 0.3929(2) 0.0304(8) Uani 1 1 d . . . . .
C20 C 0.3435(4) 1.7662(3) 0.3828(2) 0.0355(9) Uani 1 1 d . . . . .
H20 H 0.3947 1.7661 0.4238 0.043 Uiso 1 1 calc R . . . .
C21 C 0.3992(4) 1.7374(3) 0.3134(2) 0.0358(9) Uani 1 1 d . . . . .
H21 H 0.4870 1.7205 0.3078 0.043 Uiso 1 1 calc R . . . .
C22 C 0.1518(3) 1.8245(3) 0.4679(2) 0.0315(8) Uani 1 1 d . . . . .
C23 C 0.0510(4) 1.7768(4) 0.5041(2) 0.0400(10) Uani 1 1 d . . . . .
H23 H 0.0223 1.7293 0.4795 0.048 Uiso 1 1 calc R . . . .
C24 C -0.0073(4) 1.7976(4) 0.5748(3) 0.0487(11) Uani 1 1 d . . . . .
H24 H -0.0758 1.7663 0.5966 0.058 Uiso 1 1 calc R . . . .
C25 C 0.0365(4) 1.8652(4) 0.6132(2) 0.0484(11) Uani 1 1 d . . . . .
H25 H -0.0019 1.8792 0.6613 0.058 Uiso 1 1 calc R . . . .
C26 C 0.1377(3) 1.9120(4) 0.5799(2) 0.0387(9) Uani 1 1 d . . . . .
H26 H 0.1678 1.9565 0.6065 0.046 Uiso 1 1 calc R . . . .
C27 C 0.1951(3) 1.8939(3) 0.5075(2) 0.0289(8) Uani 1 1 d . . . . .
C28 C 0.2940(3) 1.9583(3) 0.4704(2) 0.0276(8) Uani 1 1 d . . . . .
C29 C 0.3717(4) 1.6824(3) 0.0443(2) 0.0394(9) Uani 1 1 d . . . . .
H29A H 0.4635 1.6578 0.0433 0.047 Uiso 1 1 calc R . . . .
H29B H 0.3444 1.7286 -0.0101 0.047 Uiso 1 1 calc R . . . .
C30 C 0.3172(4) 1.5754(3) 0.0672(2) 0.0347(9) Uani 1 1 d . . . . .
C31 C 0.3942(4) 1.4643(3) 0.0810(2) 0.0364(9) Uani 1 1 d . . . . .
H31 H 0.4816 1.4548 0.0774 0.044 Uiso 1 1 calc R . . . .
C32 C 0.3449(4) 1.3664(3) 0.1001(2) 0.0356(9) Uani 1 1 d . . . . .
H32 H 0.3991 1.2926 0.1079 0.043 Uiso 1 1 calc R . . . .
C33 C 0.2144(3) 1.3785(3) 0.1076(2) 0.0315(8) Uani 1 1 d . . . . .
C34 C 0.1376(4) 1.4902(4) 0.0952(2) 0.0411(10) Uani 1 1 d . . . . .
H34 H 0.0502 1.5001 0.1004 0.049 Uiso 1 1 calc R . . . .
C35 C 0.1872(4) 1.5874(4) 0.0754(2) 0.0428(10) Uani 1 1 d . . . . .
H35 H 0.1332 1.6613 0.0675 0.051 Uiso 1 1 calc R . . . .
C36 C 0.1593(3) 1.2751(3) 0.1276(2) 0.0329(8) Uani 1 1 d . . . . .
C37 C 0.2105(3) 1.1732(3) 0.1876(2) 0.0314(8) Uani 1 1 d . . . . .
C38 C 0.1564(4) 1.0780(4) 0.2030(2) 0.0406(10) Uani 1 1 d . . . . .
H38 H 0.192(3) 1.015(3) 0.241(2) 0.037(11) Uiso 1 1 d . . . . .
C39 C 0.0512(4) 1.0829(4) 0.1623(3) 0.0470(11) Uani 1 1 d . . . . .
H39 H 0.0146 1.0195 0.1745 0.056 Uiso 1 1 calc R . . . .
C40 C 0.0005(4) 1.1820(4) 0.1033(3) 0.0530(13) Uani 1 1 d . . . . .
H40 H -0.068(4) 1.186(3) 0.073(2) 0.046(12) Uiso 1 1 d . . . . .
C41 C 0.0539(4) 1.2766(4) 0.0854(3) 0.0460(11) Uani 1 1 d . . . . .
H41 H 0.0192 1.3427 0.0445 0.055 Uiso 1 1 calc R . . . .
C42 C 0.3182(3) 1.1612(3) 0.2413(2) 0.0328(9) Uani 1 1 d . . . . .
C44 C 0.3844(5) 1.5449(4) -0.3087(3) 0.0580(13) Uani 1 1 d . . . . .
H44A H 0.3696 1.4688 -0.2817 0.070 Uiso 1 1 calc R . . . .
H44B H 0.4736 1.5403 -0.3039 0.070 Uiso 1 1 calc R . . . .
C45 C 0.3538(6) 1.5739(5) -0.3969(3) 0.0842(18) Uani 1 1 d . . . . .
H45A H 0.3745 1.6463 -0.4251 0.126 Uiso 1 1 calc GR . . . .
H45B H 0.2650 1.5810 -0.4025 0.126 Uiso 1 1 calc GR . . . .
H45C H 0.4021 1.5131 -0.4200 0.126 Uiso 1 1 calc GR . . . .
C49 C 0.2423(11) 1.4227(9) 0.3531(6) 0.147(4) Uani 1 1 d . . . . .
N3 N 0.2406(12) 1.4501(10) 0.2842(7) 0.228(5) Uani 1 1 d . . . . .
C48 C 0.2738(13) 1.4639(10) 0.4260(7) 0.245(7) Uani 1 1 d . . . . .
H48A H 0.2189 1.5388 0.4251 0.367 Uiso 1 1 calc GR . . . .
H48B H 0.3603 1.4697 0.4215 0.367 Uiso 1 1 calc GR . . . .
H48C H 0.2615 1.4086 0.4763 0.367 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.528(3) . ?
Eu1 O2 2.464(3) . ?
Eu1 O3 2.427(2) 2_695 ?
Eu1 O4 2.760(3) 2_695 ?
Eu1 O4 2.375(2) 1_554 ?
Eu1 O5 2.508(3) 2_685 ?
Eu1 O6 2.425(3) 2_685 ?
Eu1 O7 2.426(3) . ?
Eu1 O8 2.349(3) . ?
Eu1 C14 2.867(4) . ?
Eu1 C28 2.977(3) 2_695 ?
Eu1 C42 2.789(3) 2_685 ?
O1 C14 1.255(4) . ?
O2 C14 1.281(4) . ?
O3 Eu1 2.427(2) 2_695 ?
O3 C28 1.245(4) . ?
O4 Eu1 2.375(2) 1_556 ?
O4 Eu1 2.760(3) 2_695 ?
O4 C28 1.280(4) . ?
O5 Eu1 2.508(3) 2_685 ?
O5 C42 1.263(4) . ?
O6 Eu1 2.425(3) 2_685 ?
O6 C42 1.259(4) . ?
O7 H7A 0.8706 . ?
O7 H7B 0.8731 . ?
O8 C43 1.233(5) . ?
N1 C1 1.464(5) . ?
N1 C15 1.470(4) . ?
N1 C29 1.460(5) . ?
N2 C43 1.315(5) . ?
N2 C46 1.459(5) . ?
N2 C44 1.478(6) . ?
C43 H43 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.513(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.505(7) . ?
C2 C3 1.387(6) . ?
C2 C7 1.388(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(5) . ?
C5 C6 1.385(5) . ?
C5 C8 1.490(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(5) . ?
C8 C13 1.406(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.396(5) . ?
C13 C14 1.502(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.504(5) . ?
C16 C17 1.386(5) . ?
C16 C21 1.391(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.398(5) . ?
C19 C20 1.395(5) . ?
C19 C22 1.482(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(5) . ?
C22 C27 1.407(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(5) . ?
C27 C28 1.495(5) . ?
C28 Eu1 2.977(3) 2_695 ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.520(5) . ?
C30 C31 1.378(5) . ?
C30 C35 1.388(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(5) . ?
C33 C34 1.386(5) . ?
C33 C36 1.485(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.401(5) . ?
C36 C41 1.399(5) . ?
C37 C38 1.393(5) . ?
C37 C42 1.502(5) . ?
C38 H38 0.89(4) . ?
C38 C39 1.370(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.369(6) . ?
C40 H40 0.92(4) . ?
C40 C41 1.380(6) . ?
C41 H41 0.9300 . ?
C42 Eu1 2.789(3) 2_685 ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.494(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C49 N3 1.132(11) . ?
C49 C48 1.558(13) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O4 124.70(8) . 2_695 ?
O1 Eu1 C14 25.95(9) . . ?
O1 Eu1 C28 128.90(9) . 2_695 ?
O1 Eu1 C42 98.66(10) . 2_685 ?
O2 Eu1 O1 52.34(8) . . ?
O2 Eu1 O4 75.32(8) . 2_695 ?
O2 Eu1 O5 133.44(8) . 2_685 ?
O2 Eu1 C14 26.46(9) . . ?
O2 Eu1 C28 77.00(9) . 2_695 ?
O2 Eu1 C42 106.96(10) . 2_685 ?
O3 Eu1 O1 126.80(9) 2_695 . ?
O3 Eu1 O2 82.87(9) 2_695 . ?
O3 Eu1 O4 49.37(7) 2_695 2_695 ?
O3 Eu1 O5 71.21(8) 2_695 2_685 ?
O3 Eu1 C14 104.85(10) 2_695 . ?
O3 Eu1 C28 23.98(8) 2_695 2_695 ?
O3 Eu1 C42 65.20(9) 2_695 2_685 ?
O4 Eu1 O1 82.59(8) 1_554 . ?
O4 Eu1 O2 78.32(9) 1_554 . ?
O4 Eu1 O3 118.55(8) 1_554 2_695 ?
O4 Eu1 O4 69.29(9) 1_554 2_695 ?
O4 Eu1 O5 148.11(9) 1_554 2_685 ?
O4 Eu1 O6 156.50(9) 1_554 2_685 ?
O4 Eu1 O7 75.99(9) 1_554 . ?
O4 Eu1 C14 100.81(9) 2_695 . ?
O4 Eu1 C14 80.73(9) 1_554 . ?
O4 Eu1 C28 25.43(8) 2_695 2_695 ?
O4 Eu1 C28 94.57(9) 1_554 2_695 ?
O4 Eu1 C42 174.19(10) 1_554 2_685 ?
O4 Eu1 C42 114.01(9) 2_695 2_685 ?
O5 Eu1 O1 117.17(9) 2_685 . ?
O5 Eu1 O4 111.11(8) 2_685 2_695 ?
O5 Eu1 C14 128.25(9) 2_685 . ?
O5 Eu1 C28 91.27(9) 2_685 2_695 ?
O5 Eu1 C42 26.92(10) 2_685 2_685 ?
O6 Eu1 O1 74.85(8) 2_685 . ?
O6 Eu1 O2 82.66(9) 2_685 . ?
O6 Eu1 O3 72.05(8) 2_685 2_695 ?
O6 Eu1 O4 118.89(8) 2_685 2_695 ?
O6 Eu1 O5 53.11(9) 2_685 2_685 ?
O6 Eu1 O7 127.02(9) 2_685 . ?
O6 Eu1 C14 76.11(9) 2_685 . ?
O6 Eu1 C28 94.49(9) 2_685 2_695 ?
O6 Eu1 C42 26.79(10) 2_685 2_685 ?
O7 Eu1 O1 145.61(9) . . ?
O7 Eu1 O2 143.71(8) . . ?
O7 Eu1 O3 87.32(10) . 2_695 ?
O7 Eu1 O4 71.86(9) . 2_695 ?
O7 Eu1 O5 74.23(9) . 2_685 ?
O7 Eu1 C14 156.70(10) . . ?
O7 Eu1 C28 79.95(10) . 2_695 ?
O7 Eu1 C42 100.24(11) . 2_685 ?
O8 Eu1 O1 75.31(10) . . ?
O8 Eu1 O2 126.79(10) . . ?
O8 Eu1 O3 145.89(10) . 2_695 ?
O8 Eu1 O4 87.07(10) . 1_554 ?
O8 Eu1 O4 144.46(10) . 2_695 ?
O8 Eu1 O5 75.40(10) . 2_685 ?
O8 Eu1 O6 93.43(10) . 2_685 ?
O8 Eu1 O7 77.00(10) . . ?
O8 Eu1 C14 101.07(11) . . ?
O8 Eu1 C28 155.76(11) . 2_695 ?
O8 Eu1 C42 87.77(11) . 2_685 ?
C14 Eu1 C28 103.06(10) . 2_695 ?
C42 Eu1 C14 102.90(11) 2_685 . ?
C42 Eu1 C28 89.05(9) 2_685 2_695 ?
C14 O1 Eu1 92.2(2) . . ?
C14 O2 Eu1 94.6(2) . . ?
C28 O3 Eu1 103.6(2) . 2_695 ?
Eu1 O4 Eu1 110.71(9) 1_556 2_695 ?
C28 O4 Eu1 86.8(2) . 2_695 ?
C28 O4 Eu1 161.4(2) . 1_556 ?
C42 O5 Eu1 89.0(2) . 2_685 ?
C42 O6 Eu1 93.0(2) . 2_685 ?
Eu1 O7 H7A 109.1 . . ?
Eu1 O7 H7B 111.3 . . ?
H7A O7 H7B 102.7 . . ?
C43 O8 Eu1 139.8(3) . . ?
C1 N1 C15 108.0(3) . . ?
C29 N1 C1 110.1(3) . . ?
C29 N1 C15 108.7(3) . . ?
C43 N2 C46 121.6(4) . . ?
C43 N2 C44 119.5(4) . . ?
C46 N2 C44 118.8(4) . . ?
O8 C43 N2 122.8(5) . . ?
O8 C43 H43 118.6 . . ?
N2 C43 H43 118.6 . . ?
N1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
N1 C1 C2 114.8(3) . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
N2 C46 H46A 109.0 . . ?
N2 C46 H46B 109.0 . . ?
N2 C46 C47 112.9(4) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C3 C2 C1 121.8(4) . . ?
C3 C2 C7 117.9(4) . . ?
C7 C2 C1 120.2(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C8 120.2(3) . . ?
C6 C5 C4 117.8(3) . . ?
C6 C5 C8 121.8(3) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C5 117.9(4) . . ?
C9 C8 C13 117.4(4) . . ?
C13 C8 C5 124.6(3) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.4(4) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(4) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.9(4) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C14 124.3(3) . . ?
C12 C13 C8 119.9(4) . . ?
C12 C13 C14 115.8(3) . . ?
O1 C14 Eu1 61.81(19) . . ?
O1 C14 O2 120.5(3) . . ?
O1 C14 C13 121.7(3) . . ?
O2 C14 Eu1 58.95(19) . . ?
O2 C14 C13 117.8(3) . . ?
C13 C14 Eu1 175.1(2) . . ?
N1 C15 H15A 108.5 . . ?
N1 C15 H15B 108.5 . . ?
N1 C15 C16 114.9(3) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 C21 117.9(3) . . ?
C21 C16 C15 120.2(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C22 121.0(3) . . ?
C20 C19 C18 117.2(3) . . ?
C20 C19 C22 121.8(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C19 119.2(3) . . ?
C23 C22 C27 117.5(3) . . ?
C27 C22 C19 123.2(3) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.3(4) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.5(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(4) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(4) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C28 122.0(3) . . ?
C26 C27 C22 119.7(3) . . ?
C26 C27 C28 118.0(3) . . ?
O3 C28 Eu1 52.40(17) . 2_695 ?
O3 C28 O4 120.0(3) . . ?
O3 C28 C27 120.1(3) . . ?
O4 C28 Eu1 67.78(18) . 2_695 ?
O4 C28 C27 119.9(3) . . ?
C27 C28 Eu1 171.9(2) . 2_695 ?
N1 C29 H29A 109.2 . . ?
N1 C29 H29B 109.2 . . ?
N1 C29 C30 112.1(3) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C31 C30 C29 121.5(4) . . ?
C31 C30 C35 118.1(3) . . ?
C35 C30 C29 120.3(4) . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.8(4) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C36 121.1(3) . . ?
C34 C33 C32 117.9(3) . . ?
C34 C33 C36 121.0(3) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.8(4) . . ?
C35 C34 H34 119.1 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.3(4) . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C33 122.1(3) . . ?
C41 C36 C33 120.2(3) . . ?
C41 C36 C37 117.7(3) . . ?
C36 C37 C42 123.7(3) . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 C42 116.4(3) . . ?
C37 C38 H38 117(2) . . ?
C39 C38 C37 121.3(4) . . ?
C39 C38 H38 121(2) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 121(2) . . ?
C39 C40 C41 120.5(4) . . ?
C41 C40 H40 118(2) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.3(4) . . ?
C40 C41 H41 119.4 . . ?
O5 C42 Eu1 64.03(19) . 2_685 ?
O5 C42 C37 119.8(3) . . ?
O6 C42 Eu1 60.24(18) . 2_685 ?
O6 C42 O5 122.1(3) . . ?
O6 C42 C37 118.1(4) . . ?
C37 C42 Eu1 161.1(2) . 2_685 ?
N2 C44 H44A 108.9 . . ?
N2 C44 H44B 108.9 . . ?
N2 C44 C45 113.5(4) . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N3 C49 C48 140.3(15) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C14 O2 5.5(3) . . . . ?
Eu1 O1 C14 C13 -176.1(3) . . . . ?
Eu1 O2 C14 O1 -5.6(3) . . . . ?
Eu1 O2 C14 C13 175.9(3) . . . . ?
Eu1 O3 C28 O4 5.3(4) 2_695 . . . ?
Eu1 O3 C28 C27 -176.3(3) 2_695 . . . ?
Eu1 O4 C28 Eu1 -160.3(8) 1_556 . . 2_695 ?
Eu1 O4 C28 O3 -4.6(3) 2_695 . . . ?
Eu1 O4 C28 O3 -164.8(6) 1_556 . . . ?
Eu1 O4 C28 C27 177.1(3) 2_695 . . . ?
Eu1 O4 C28 C27 16.8(10) 1_556 . . . ?
Eu1 O5 C42 O6 -17.0(3) 2_685 . . . ?
Eu1 O5 C42 C37 159.0(3) 2_685 . . . ?
Eu1 O6 C42 O5 17.6(4) 2_685 . . . ?
Eu1 O6 C42 C37 -158.5(3) 2_685 . . . ?
Eu1 O8 C43 N2 165.9(3) . . . . ?
N1 C1 C2 C3 63.3(5) . . . . ?
N1 C1 C2 C7 -120.6(4) . . . . ?
N1 C15 C16 C17 45.6(5) . . . . ?
N1 C15 C16 C21 -139.8(4) . . . . ?
N1 C29 C30 C31 -122.8(4) . . . . ?
N1 C29 C30 C35 56.7(5) . . . . ?
C43 N2 C46 C47 -105.9(6) . . . . ?
C43 N2 C44 C45 -79.6(6) . . . . ?
C1 N1 C15 C16 79.0(4) . . . . ?
C1 N1 C29 C30 -175.4(3) . . . . ?
C1 C2 C3 C4 174.3(4) . . . . ?
C1 C2 C7 C6 -173.4(4) . . . . ?
C46 N2 C43 O8 178.8(4) . . . . ?
C46 N2 C44 C45 101.3(5) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C3 C2 C7 C6 2.8(6) . . . . ?
C3 C4 C5 C6 2.4(6) . . . . ?
C3 C4 C5 C8 -172.8(4) . . . . ?
C4 C5 C6 C7 -1.4(6) . . . . ?
C4 C5 C8 C9 40.4(5) . . . . ?
C4 C5 C8 C13 -143.2(4) . . . . ?
C5 C6 C7 C2 -1.2(6) . . . . ?
C5 C8 C9 C10 178.2(4) . . . . ?
C5 C8 C13 C12 -176.4(4) . . . . ?
C5 C8 C13 C14 5.4(6) . . . . ?
C6 C5 C8 C9 -134.6(4) . . . . ?
C6 C5 C8 C13 41.8(5) . . . . ?
C7 C2 C3 C4 -1.8(6) . . . . ?
C8 C5 C6 C7 173.7(4) . . . . ?
C8 C9 C10 C11 -1.7(7) . . . . ?
C8 C13 C14 O1 43.5(5) . . . . ?
C8 C13 C14 O2 -138.0(4) . . . . ?
C9 C8 C13 C12 0.0(5) . . . . ?
C9 C8 C13 C14 -178.2(3) . . . . ?
C9 C10 C11 C12 0.1(7) . . . . ?
C10 C11 C12 C13 1.5(7) . . . . ?
C11 C12 C13 C8 -1.5(6) . . . . ?
C11 C12 C13 C14 176.8(4) . . . . ?
C12 C13 C14 O1 -134.7(4) . . . . ?
C12 C13 C14 O2 43.8(5) . . . . ?
C13 C8 C9 C10 1.6(6) . . . . ?
C15 N1 C1 C2 -179.2(3) . . . . ?
C15 N1 C29 C30 66.5(4) . . . . ?
C15 C16 C17 C18 174.4(4) . . . . ?
C15 C16 C21 C20 -173.2(4) . . . . ?
C16 C17 C18 C19 -0.9(6) . . . . ?
C17 C16 C21 C20 1.6(6) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C17 C18 C19 C22 -177.6(3) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
C18 C19 C22 C23 42.9(5) . . . . ?
C18 C19 C22 C27 -140.4(4) . . . . ?
C19 C20 C21 C16 -1.8(6) . . . . ?
C19 C22 C23 C24 178.3(4) . . . . ?
C19 C22 C27 C26 -176.6(3) . . . . ?
C19 C22 C27 C28 9.1(5) . . . . ?
C20 C19 C22 C23 -135.4(4) . . . . ?
C20 C19 C22 C27 41.3(5) . . . . ?
C21 C16 C17 C18 -0.3(6) . . . . ?
C22 C19 C20 C21 178.9(4) . . . . ?
C22 C23 C24 C25 -1.8(7) . . . . ?
C22 C27 C28 O3 42.8(5) . . . . ?
C22 C27 C28 O4 -138.9(4) . . . . ?
C23 C22 C27 C26 0.2(5) . . . . ?
C23 C22 C27 C28 -174.1(3) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
C24 C25 C26 C27 1.0(6) . . . . ?
C25 C26 C27 C22 -1.4(6) . . . . ?
C25 C26 C27 C28 173.1(4) . . . . ?
C26 C27 C28 O3 -131.6(4) . . . . ?
C26 C27 C28 O4 46.8(5) . . . . ?
C27 C22 C23 C24 1.4(6) . . . . ?
C29 N1 C1 C2 62.2(5) . . . . ?
C29 N1 C15 C16 -161.6(3) . . . . ?
C29 C30 C31 C32 -178.5(3) . . . . ?
C29 C30 C35 C34 179.2(3) . . . . ?
C30 C31 C32 C33 -1.5(6) . . . . ?
C31 C30 C35 C34 -1.4(6) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
C31 C32 C33 C36 179.7(3) . . . . ?
C32 C33 C34 C35 0.5(6) . . . . ?
C32 C33 C36 C37 43.3(5) . . . . ?
C32 C33 C36 C41 -135.8(4) . . . . ?
C33 C34 C35 C30 0.1(6) . . . . ?
C33 C36 C37 C38 -178.9(4) . . . . ?
C33 C36 C37 C42 4.8(6) . . . . ?
C33 C36 C41 C40 -179.5(4) . . . . ?
C34 C33 C36 C37 -137.1(4) . . . . ?
C34 C33 C36 C41 43.8(5) . . . . ?
C35 C30 C31 C32 2.1(5) . . . . ?
C36 C33 C34 C35 -179.1(3) . . . . ?
C36 C37 C38 C39 -2.0(6) . . . . ?
C36 C37 C42 Eu1 154.6(7) . . . 2_685 ?
C36 C37 C42 O5 58.0(5) . . . . ?
C36 C37 C42 O6 -125.8(4) . . . . ?
C37 C36 C41 C40 1.3(6) . . . . ?
C37 C38 C39 C40 2.1(7) . . . . ?
C38 C37 C42 Eu1 -21.9(10) . . . 2_685 ?
C38 C37 C42 O5 -118.4(4) . . . . ?
C38 C37 C42 O6 57.8(5) . . . . ?
C38 C39 C40 C41 -0.5(7) . . . . ?
C39 C40 C41 C36 -1.2(7) . . . . ?
C41 C36 C37 C38 0.3(6) . . . . ?
C41 C36 C37 C42 -176.1(4) . . . . ?
C42 C37 C38 C39 174.6(4) . . . . ?
C44 N2 C43 O8 -0.3(7) . . . . ?
C44 N2 C46 C47 73.2(6) . . . . ?

_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
;
####################################################################### 
# 
# 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_ws-1_sx
_database_code_depnum_ccdc_archive 'CCDC 2013757'
loop_
_audit_author_name
_audit_author_address
'guang-ming liang'
;CHINA WEST NORMAL UNIVERSITY
China
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_audit_creation_date             2020-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H44 N2 O8 Tb, C2 H3 N'
_chemical_formula_sum            'C49 H47 N3 O8 Tb'
_chemical_formula_weight         964.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8634(6)
_cell_length_b                   12.3012(7)
_cell_length_c                   17.0720(7)
_cell_angle_alpha                73.996(4)
_cell_angle_beta                 85.426(4)
_cell_angle_gamma                75.482(5)
_cell_volume                     2122.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             982
_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  0.0581
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32679
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.860
_diffrn_reflns_theta_min         3.346
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7881
_reflns_number_total             9958
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.744
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.060
_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)+(0.0306P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O8(H8a,H8b)
2.b Ternary CH refined with riding coordinates:
 N1(H1)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C15(H15a,H15b), C29(H29a,H29b), C44(H44a,H44b), C46(H46a,H46b)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C31(H31), C32(H32), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40),
 C41(H41), C43(H43)
2.e Idealised Me refined as rotating group:
 C45(H45a,H45b,H45c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c)
;
_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
Tb1 Tb 0.52002(2) 0.91502(2) 0.62623(2) 0.03020(7) Uani 1 1 d . . . . .
O1 O 0.3200(2) 0.9934(2) 0.69704(15) 0.0375(6) Uani 1 1 d . . . . .
O2 O 0.4185(2) 1.1181(2) 0.61552(14) 0.0344(6) Uani 1 1 d . . . . .
O3 O 0.2931(2) 1.0109(2) 1.39836(15) 0.0382(6) Uani 1 1 d . . . . .
O4 O 0.3816(2) 0.9602(2) 1.51758(15) 0.0398(6) Uani 1 1 d . . . . .
O5 O 0.3071(3) 0.2283(2) 1.28715(15) 0.0433(7) Uani 1 1 d . . . . .
O6 O 0.4138(3) 0.0776(2) 1.24502(15) 0.0444(7) Uani 1 1 d . . . . .
O7 O 0.4366(3) 0.7543(2) 0.68298(19) 0.0545(8) Uani 1 1 d . . . . .
O8 O 0.6181(3) 0.7815(2) 0.54775(16) 0.0504(8) Uani 1 1 d . . . . .
H8A H 0.7014 0.7617 0.5531 0.076 Uiso 1 1 d GR . . . .
H8B H 0.6083 0.8162 0.4954 0.076 Uiso 1 1 d GR . . . .
N1 N 0.3353(3) 0.7531(3) 1.10162(17) 0.0363(8) Uani 1 1 d . . . . .
H1 H 0.2424 0.7728 1.1066 0.044 Uiso 1 1 calc R . . . .
N2 N 0.3099(3) 0.6316(3) 0.7325(2) 0.0498(9) Uani 1 1 d . . . . .
C1 C 0.3799(4) 0.8600(3) 1.0733(2) 0.0452(11) Uani 1 1 d . . . . .
H1A H 0.4720 0.8393 1.0698 0.054 Uiso 1 1 calc R . . . .
H1B H 0.3565 0.9039 1.1138 0.054 Uiso 1 1 calc R . . . .
C2 C 0.3291(4) 0.9380(3) 0.9919(2) 0.0386(10) Uani 1 1 d . . . . .
C3 C 0.2006(4) 0.9906(4) 0.9805(3) 0.0476(11) Uani 1 1 d . . . . .
H3 H 0.1431 0.9716 1.0223 0.057 Uiso 1 1 calc R . . . .
C4 C 0.1562(4) 1.0707(4) 0.9080(2) 0.0437(10) Uani 1 1 d . . . . .
H4 H 0.0695 1.1045 0.9019 0.052 Uiso 1 1 calc R . . . .
C5 C 0.2401(4) 1.1013(3) 0.8439(2) 0.0354(9) Uani 1 1 d . . . . .
C6 C 0.3684(4) 1.0460(3) 0.8555(2) 0.0371(9) Uani 1 1 d . . . . .
H6 H 0.4263 1.0634 0.8136 0.045 Uiso 1 1 calc R . . . .
C7 C 0.4119(4) 0.9656(3) 0.9279(2) 0.0387(9) Uani 1 1 d . . . . .
H7 H 0.4981 0.9297 0.9336 0.046 Uiso 1 1 calc R . . . .
C8 C 0.1946(3) 1.1958(3) 0.7700(2) 0.0352(9) Uani 1 1 d . . . . .
C9 C 0.1060(4) 1.2963(4) 0.7802(3) 0.0468(11) Uani 1 1 d . . . . .
H9 H 0.0769 1.2989 0.8325 0.056 Uiso 1 1 calc R . . . .
C10 C 0.0608(4) 1.3905(4) 0.7163(3) 0.0554(12) Uani 1 1 d . . . . .
H10 H 0.0008 1.4546 0.7255 0.067 Uiso 1 1 calc R . . . .
C11 C 0.1043(4) 1.3902(4) 0.6382(3) 0.0560(12) Uani 1 1 d . . . . .
H11 H 0.0739 1.4536 0.5944 0.067 Uiso 1 1 calc R . . . .
C12 C 0.1946(4) 1.2934(4) 0.6258(3) 0.0489(11) Uani 1 1 d . . . . .
H12 H 0.2260 1.2936 0.5735 0.059 Uiso 1 1 calc R . . . .
C13 C 0.2383(4) 1.1971(3) 0.6898(2) 0.0351(9) Uani 1 1 d . . . . .
C14 C 0.3296(3) 1.0958(3) 0.6676(2) 0.0319(8) Uani 1 1 d . . . . .
C15 C 0.3903(4) 0.6882(3) 1.1818(2) 0.0400(10) Uani 1 1 d . . . . .
H15A H 0.4793 0.6895 1.1801 0.048 Uiso 1 1 calc R . . . .
H15B H 0.3861 0.6076 1.1919 0.048 Uiso 1 1 calc R . . . .
C16 C 0.3271(4) 0.7332(3) 1.2521(2) 0.0352(9) Uani 1 1 d . . . . .
C17 C 0.1960(4) 0.7626(3) 1.2610(2) 0.0399(10) Uani 1 1 d . . . . .
H17 H 0.1453 0.7618 1.2199 0.048 Uiso 1 1 calc R . . . .
C18 C 0.1389(4) 0.7932(3) 1.3299(2) 0.0375(9) Uani 1 1 d . . . . .
H18 H 0.0507 0.8123 1.3344 0.045 Uiso 1 1 calc R . . . .
C19 C 0.2122(4) 0.7955(3) 1.3923(2) 0.0315(8) Uani 1 1 d . . . . .
C20 C 0.3440(4) 0.7666(3) 1.3830(2) 0.0368(9) Uani 1 1 d . . . . .
H20 H 0.3950 0.7667 1.4242 0.044 Uiso 1 1 calc R . . . .
C21 C 0.4000(4) 0.7379(3) 1.3136(2) 0.0350(9) Uani 1 1 d . . . . .
H21 H 0.4881 0.7215 1.3080 0.042 Uiso 1 1 calc R . . . .
C22 C 0.1514(3) 0.8250(3) 1.4675(2) 0.0314(8) Uani 1 1 d . . . . .
C23 C 0.0496(4) 0.7775(3) 1.5027(2) 0.0418(10) Uani 1 1 d . . . . .
H23 H 0.0204 0.7308 1.4775 0.050 Uiso 1 1 calc R . . . .
C24 C -0.0090(4) 0.7981(4) 1.5738(3) 0.0491(11) Uani 1 1 d . . . . .
H24 H -0.0777 0.7667 1.5954 0.059 Uiso 1 1 calc R . . . .
C25 C 0.0346(4) 0.8646(4) 1.6123(2) 0.0503(11) Uani 1 1 d . . . . .
H25 H -0.0048 0.8785 1.6601 0.060 Uiso 1 1 calc R . . . .
C26 C 0.1366(4) 0.9114(4) 1.5806(2) 0.0399(10) Uani 1 1 d . . . . .
H26 H 0.1668 0.9549 1.6080 0.048 Uiso 1 1 calc R . . . .
C27 C 0.1946(3) 0.8938(3) 1.5075(2) 0.0295(8) Uani 1 1 d . . . . .
C28 C 0.2958(3) 0.9579(3) 1.4720(2) 0.0304(8) Uani 1 1 d . . . . .
C29 C 0.3738(4) 0.6802(3) 1.0446(2) 0.0414(10) Uani 1 1 d . . . . .
H29A H 0.4659 0.6554 1.0433 0.050 Uiso 1 1 calc R . . . .
H29B H 0.3459 0.7262 0.9903 0.050 Uiso 1 1 calc R . . . .
C30 C 0.3191(4) 0.5741(3) 1.0678(2) 0.0367(9) Uani 1 1 d . . . . .
C31 C 0.3964(4) 0.4639(3) 1.0820(2) 0.0380(9) Uani 1 1 d . . . . .
H31 H 0.4842 0.4544 1.0791 0.046 Uiso 1 1 calc R . . . .
C32 C 0.3462(4) 0.3651(3) 1.1007(2) 0.0372(9) Uani 1 1 d . . . . .
H32 H 0.4003 0.2914 1.1083 0.045 Uiso 1 1 calc R . . . .
C33 C 0.2145(4) 0.3777(3) 1.1078(2) 0.0324(8) Uani 1 1 d . . . . .
C34 C 0.1383(4) 0.4894(3) 1.0949(2) 0.0445(10) Uani 1 1 d . . . . .
H34 H 0.0506 0.4994 1.0998 0.053 Uiso 1 1 calc R . . . .
C35 C 0.1884(4) 0.5863(3) 1.0749(2) 0.0443(10) Uani 1 1 d . . . . .
H35 H 0.1343 0.6602 1.0661 0.053 Uiso 1 1 calc R . . . .
C36 C 0.1599(4) 0.2738(3) 1.1281(2) 0.0348(9) Uani 1 1 d . . . . .
C37 C 0.2107(4) 0.1726(3) 1.1880(2) 0.0329(8) Uani 1 1 d . . . . .
C38 C 0.1559(4) 0.0777(3) 1.2026(2) 0.0426(10) Uani 1 1 d . . . . .
H38 H 0.1918 0.0092 1.2411 0.051 Uiso 1 1 calc R . . . .
C39 C 0.0504(4) 0.0831(4) 1.1616(3) 0.0508(11) Uani 1 1 d . . . . .
H39 H 0.0129 0.0202 1.1738 0.061 Uiso 1 1 calc R . . . .
C40 C 0.0008(4) 0.1813(4) 1.1027(3) 0.0532(12) Uani 1 1 d . . . . .
H40 H -0.0702 0.1851 1.0741 0.064 Uiso 1 1 calc R . . . .
C41 C 0.0550(4) 0.2747(4) 1.0855(3) 0.0494(11) Uani 1 1 d . . . . .
H41 H 0.0211 0.3405 1.0442 0.059 Uiso 1 1 calc R . . . .
C42 C 0.3176(4) 0.1609(3) 1.2417(2) 0.0330(9) Uani 1 1 d . . . . .
C43 C 0.3440(5) 0.7299(4) 0.7240(3) 0.0528(12) Uani 1 1 d . . . . .
H43 H 0.2956 0.7836 0.7503 0.063 Uiso 1 1 calc R . . . .
C44 C 0.2015(5) 0.6049(5) 0.7828(3) 0.0718(15) Uani 1 1 d . . . . .
H44A H 0.1495 0.5772 0.7526 0.086 Uiso 1 1 calc R . . . .
H44B H 0.1503 0.6757 0.7943 0.086 Uiso 1 1 calc R . . . .
C45 C 0.2389(5) 0.5150(5) 0.8616(3) 0.0885(19) Uani 1 1 d . . . . .
H45A H 0.2904 0.4449 0.8507 0.133 Uiso 1 1 calc GR . . . .
H45B H 0.1639 0.4989 0.8914 0.133 Uiso 1 1 calc GR . . . .
H45C H 0.2864 0.5436 0.8932 0.133 Uiso 1 1 calc GR . . . .
C46 C 0.3843(5) 0.5453(4) 0.6909(3) 0.0564(12) Uani 1 1 d . . . . .
H46A H 0.3684 0.4697 0.7180 0.068 Uiso 1 1 calc R . . . .
H46B H 0.4741 0.5399 0.6961 0.068 Uiso 1 1 calc R . . . .
C47 C 0.3536(6) 0.5745(5) 0.6024(3) 0.0873(18) Uani 1 1 d . . . . .
H47A H 0.3709 0.6486 0.5748 0.131 Uiso 1 1 calc GR . . . .
H47B H 0.2654 0.5780 0.5968 0.131 Uiso 1 1 calc GR . . . .
H47C H 0.4050 0.5156 0.5788 0.131 Uiso 1 1 calc GR . . . .
N9 N 0.2377(9) 0.4524(6) 1.2815(5) 0.178(4) Uani 1 1 d . . . . .
C48 C 0.2759(11) 0.4611(7) 1.4280(5) 0.193(5) Uani 1 1 d . . . . .
H48A H 0.2729 0.5429 1.4122 0.290 Uiso 1 1 calc GR . . . .
H48B H 0.3602 0.4180 1.4455 0.290 Uiso 1 1 calc GR . . . .
H48C H 0.2166 0.4449 1.4719 0.290 Uiso 1 1 calc GR . . . .
C49 C 0.2406(12) 0.4247(11) 1.3545(7) 0.202(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.507(3) . ?
Tb1 O2 2.427(2) . ?
Tb1 O3 2.389(2) 2_677 ?
Tb1 O4 2.338(3) 1_554 ?
Tb1 O4 2.802(3) 2_677 ?
Tb1 O5 2.484(3) 2_667 ?
Tb1 O6 2.398(3) 2_667 ?
Tb1 O7 2.318(3) . ?
Tb1 O8 2.395(3) . ?
Tb1 C14 2.837(4) . ?
Tb1 C28 2.975(4) 2_677 ?
Tb1 C42 2.777(4) 2_667 ?
O1 C14 1.249(4) . ?
O2 C14 1.288(4) . ?
O3 Tb1 2.389(2) 2_677 ?
O3 C28 1.246(4) . ?
O4 Tb1 2.338(3) 1_556 ?
O4 Tb1 2.802(3) 2_677 ?
O4 C28 1.272(4) . ?
O5 Tb1 2.484(3) 2_667 ?
O5 C42 1.263(4) . ?
O6 Tb1 2.398(3) 2_667 ?
O6 C42 1.260(4) . ?
O7 C43 1.231(5) . ?
O8 H8A 0.8813 . ?
O8 H8B 0.8800 . ?
N1 H1 0.9800 . ?
N1 C1 1.460(4) . ?
N1 C15 1.468(4) . ?
N1 C29 1.467(4) . ?
N2 C43 1.320(5) . ?
N2 C44 1.452(5) . ?
N2 C46 1.475(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.509(5) . ?
C2 C3 1.388(6) . ?
C2 C7 1.383(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(5) . ?
C5 C6 1.393(5) . ?
C5 C8 1.480(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.407(5) . ?
C8 C13 1.409(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.394(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(5) . ?
C13 C14 1.504(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.505(5) . ?
C16 C17 1.385(5) . ?
C16 C21 1.386(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(5) . ?
C19 C20 1.392(5) . ?
C19 C22 1.489(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(5) . ?
C22 C27 1.405(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.365(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.398(5) . ?
C27 C28 1.503(5) . ?
C28 Tb1 2.975(4) 2_677 ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.510(5) . ?
C30 C31 1.373(5) . ?
C30 C35 1.389(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.403(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.399(5) . ?
C33 C34 1.382(5) . ?
C33 C36 1.487(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.393(5) . ?
C36 C41 1.397(5) . ?
C37 C38 1.394(5) . ?
C37 C42 1.491(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.369(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.360(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.370(5) . ?
C41 H41 0.9300 . ?
C42 Tb1 2.777(4) 2_667 ?
C43 H43 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.496(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.499(6) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
N9 C49 1.199(10) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 C49 1.547(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O4 124.71(8) . 2_677 ?
O1 Tb1 C14 26.10(9) . . ?
O1 Tb1 C28 128.85(9) . 2_677 ?
O1 Tb1 C42 98.30(10) . 2_667 ?
O2 Tb1 O1 52.95(8) . . ?
O2 Tb1 O4 74.81(8) . 2_677 ?
O2 Tb1 O5 133.28(8) . 2_667 ?
O2 Tb1 C14 26.90(9) . . ?
O2 Tb1 C28 76.30(9) . 2_677 ?
O2 Tb1 C42 106.84(10) . 2_667 ?
O3 Tb1 O1 126.78(8) 2_677 . ?
O3 Tb1 O2 82.02(9) 2_677 . ?
O3 Tb1 O4 48.96(8) 2_677 2_677 ?
O3 Tb1 O5 71.62(9) 2_677 2_667 ?
O3 Tb1 O6 72.72(9) 2_677 2_667 ?
O3 Tb1 O8 87.62(9) 2_677 . ?
O3 Tb1 C14 104.58(10) 2_677 . ?
O3 Tb1 C28 23.80(9) 2_677 2_677 ?
O3 Tb1 C42 66.08(9) 2_677 2_667 ?
O4 Tb1 O1 82.52(9) 1_554 . ?
O4 Tb1 O2 78.10(8) 1_554 . ?
O4 Tb1 O3 117.82(9) 1_554 2_677 ?
O4 Tb1 O4 69.01(9) 1_554 2_677 ?
O4 Tb1 O5 148.44(9) 1_554 2_667 ?
O4 Tb1 O6 155.95(9) 1_554 2_667 ?
O4 Tb1 O8 75.78(10) 1_554 . ?
O4 Tb1 C14 80.44(9) 1_554 . ?
O4 Tb1 C14 100.67(9) 2_677 . ?
O4 Tb1 C28 94.04(10) 1_554 2_677 ?
O4 Tb1 C28 25.20(8) 2_677 2_677 ?
O4 Tb1 C42 174.41(10) 1_554 2_667 ?
O5 Tb1 O1 117.23(9) 2_667 . ?
O5 Tb1 O4 111.07(8) 2_667 2_677 ?
O5 Tb1 C14 128.38(9) 2_667 . ?
O5 Tb1 C28 91.46(9) 2_667 2_677 ?
O5 Tb1 C42 27.04(9) 2_667 2_667 ?
O6 Tb1 O1 74.46(9) 2_667 . ?
O6 Tb1 O2 82.46(9) 2_667 . ?
O6 Tb1 O4 119.15(8) 2_667 2_677 ?
O6 Tb1 O5 53.44(9) 2_667 2_667 ?
O6 Tb1 C14 75.83(9) 2_667 . ?
O6 Tb1 C28 94.98(9) 2_667 2_677 ?
O6 Tb1 C42 26.92(9) 2_667 2_667 ?
O7 Tb1 O1 75.70(9) . . ?
O7 Tb1 O2 127.75(9) . . ?
O7 Tb1 O3 146.20(10) . 2_677 ?
O7 Tb1 O4 143.97(9) . 2_677 ?
O7 Tb1 O4 87.22(10) . 1_554 ?
O7 Tb1 O5 75.45(10) . 2_667 ?
O7 Tb1 O6 93.67(10) . 2_667 ?
O7 Tb1 O8 76.45(10) . . ?
O7 Tb1 C14 101.59(11) . . ?
O7 Tb1 C28 155.40(10) . 2_677 ?
O7 Tb1 C42 87.63(11) . 2_667 ?
O8 Tb1 O1 145.26(9) . . ?
O8 Tb1 O2 143.13(9) . . ?
O8 Tb1 O4 71.78(8) . 2_677 ?
O8 Tb1 O5 74.62(9) . 2_667 ?
O8 Tb1 O6 127.79(10) . 2_667 ?
O8 Tb1 C14 156.20(10) . . ?
O8 Tb1 C28 80.06(9) . 2_677 ?
O8 Tb1 C42 100.88(11) . 2_667 ?
C14 Tb1 C28 102.85(10) . 2_677 ?
C42 Tb1 O4 114.47(9) 2_667 2_677 ?
C42 Tb1 C14 102.74(11) 2_667 . ?
C42 Tb1 C28 89.74(10) 2_667 2_677 ?
C14 O1 Tb1 91.9(2) . . ?
C14 O2 Tb1 94.6(2) . . ?
C28 O3 Tb1 105.5(2) . 2_677 ?
Tb1 O4 Tb1 110.99(9) 1_556 2_677 ?
C28 O4 Tb1 162.6(2) . 1_556 ?
C28 O4 Tb1 85.0(2) . 2_677 ?
C42 O5 Tb1 89.6(2) . 2_667 ?
C42 O6 Tb1 93.6(2) . 2_667 ?
C43 O7 Tb1 139.2(3) . . ?
Tb1 O8 H8A 111.2 . . ?
Tb1 O8 H8B 110.0 . . ?
H8A O8 H8B 102.9 . . ?
C1 N1 H1 109.3 . . ?
C1 N1 C15 108.8(3) . . ?
C1 N1 C29 110.9(3) . . ?
C15 N1 H1 109.3 . . ?
C29 N1 H1 109.3 . . ?
C29 N1 C15 109.2(3) . . ?
C43 N2 C44 121.7(4) . . ?
C43 N2 C46 119.5(4) . . ?
C44 N2 C46 118.8(4) . . ?
N1 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
N1 C1 C2 115.1(3) . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
C3 C2 C1 121.7(4) . . ?
C7 C2 C1 120.1(4) . . ?
C7 C2 C3 118.0(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C8 120.7(4) . . ?
C6 C5 C4 117.2(4) . . ?
C6 C5 C8 121.9(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(4) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 120.9(4) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C5 117.9(3) . . ?
C9 C8 C13 116.5(4) . . ?
C13 C8 C5 125.4(3) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 C8 122.8(4) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(4) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C14 123.6(3) . . ?
C12 C13 C8 120.5(4) . . ?
C12 C13 C14 115.9(3) . . ?
O1 C14 Tb1 62.0(2) . . ?
O1 C14 O2 120.3(3) . . ?
O1 C14 C13 122.1(3) . . ?
O2 C14 Tb1 58.49(18) . . ?
O2 C14 C13 117.6(3) . . ?
C13 C14 Tb1 174.7(3) . . ?
N1 C15 H15A 108.5 . . ?
N1 C15 H15B 108.5 . . ?
N1 C15 C16 115.2(3) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 C21 117.9(3) . . ?
C21 C16 C15 120.1(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 117.8(3) . . ?
C18 C19 C22 120.9(3) . . ?
C20 C19 C22 121.3(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C19 118.6(3) . . ?
C23 C22 C27 117.8(3) . . ?
C27 C22 C19 123.6(3) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(4) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C28 122.6(3) . . ?
C26 C27 C22 119.8(3) . . ?
C26 C27 C28 117.5(3) . . ?
O3 C28 Tb1 50.70(18) . 2_677 ?
O3 C28 O4 120.3(3) . . ?
O3 C28 C27 119.7(3) . . ?
O4 C28 Tb1 69.8(2) . 2_677 ?
O4 C28 C27 120.0(3) . . ?
C27 C28 Tb1 170.0(2) . 2_677 ?
N1 C29 H29A 109.1 . . ?
N1 C29 H29B 109.1 . . ?
N1 C29 C30 112.4(3) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C31 C30 C29 121.2(4) . . ?
C31 C30 C35 118.4(4) . . ?
C35 C30 C29 120.4(4) . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.5(4) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C36 120.4(3) . . ?
C34 C33 C32 117.7(3) . . ?
C34 C33 C36 121.8(4) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.1(4) . . ?
C35 C34 H34 118.9 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.3(4) . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C33 122.5(3) . . ?
C37 C36 C41 117.6(3) . . ?
C41 C36 C33 119.8(4) . . ?
C36 C37 C38 119.3(4) . . ?
C36 C37 C42 123.8(3) . . ?
C38 C37 C42 116.8(3) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.5(4) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.5(4) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(4) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 H41 119.1 . . ?
C40 C41 C36 121.8(4) . . ?
C40 C41 H41 119.1 . . ?
O5 C42 Tb1 63.40(19) . 2_667 ?
O5 C42 C37 120.2(3) . . ?
O6 C42 Tb1 59.51(19) . 2_667 ?
O6 C42 O5 121.1(3) . . ?
O6 C42 C37 118.6(3) . . ?
C37 C42 Tb1 161.4(2) . 2_667 ?
O7 C43 N2 123.3(4) . . ?
O7 C43 H43 118.4 . . ?
N2 C43 H43 118.4 . . ?
N2 C44 H44A 109.0 . . ?
N2 C44 H44B 109.0 . . ?
N2 C44 C45 113.1(4) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 C46 H46A 108.9 . . ?
N2 C46 H46B 108.9 . . ?
N2 C46 C47 113.3(4) . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
N9 C49 C48 142.5(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C14 O2 4.9(3) . . . . ?
Tb1 O1 C14 C13 -176.1(3) . . . . ?
Tb1 O2 C14 O1 -5.1(3) . . . . ?
Tb1 O2 C14 C13 175.9(3) . . . . ?
Tb1 O3 C28 O4 5.3(4) 2_677 . . . ?
Tb1 O3 C28 C27 -176.5(3) 2_677 . . . ?
Tb1 O4 C28 Tb1 -157.2(8) 1_556 . . 2_677 ?
Tb1 O4 C28 O3 -161.6(6) 1_556 . . . ?
Tb1 O4 C28 O3 -4.3(3) 2_677 . . . ?
Tb1 O4 C28 C27 177.4(3) 2_677 . . . ?
Tb1 O4 C28 C27 20.2(10) 1_556 . . . ?
Tb1 O5 C42 O6 -15.4(3) 2_667 . . . ?
Tb1 O5 C42 C37 159.3(3) 2_667 . . . ?
Tb1 O6 C42 O5 16.0(4) 2_667 . . . ?
Tb1 O6 C42 C37 -158.8(3) 2_667 . . . ?
Tb1 O7 C43 N2 165.1(3) . . . . ?
N1 C1 C2 C3 64.4(5) . . . . ?
N1 C1 C2 C7 -120.5(4) . . . . ?
N1 C15 C16 C17 45.7(5) . . . . ?
N1 C15 C16 C21 -139.2(4) . . . . ?
N1 C29 C30 C31 -122.3(4) . . . . ?
N1 C29 C30 C35 58.0(5) . . . . ?
C1 N1 C15 C16 78.0(4) . . . . ?
C1 N1 C29 C30 -174.7(3) . . . . ?
C1 C2 C3 C4 173.7(4) . . . . ?
C1 C2 C7 C6 -173.5(3) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C2 C7 C6 1.9(6) . . . . ?
C3 C4 C5 C6 1.5(6) . . . . ?
C3 C4 C5 C8 -173.4(4) . . . . ?
C4 C5 C6 C7 -1.2(6) . . . . ?
C4 C5 C8 C9 40.3(5) . . . . ?
C4 C5 C8 C13 -143.7(4) . . . . ?
C5 C6 C7 C2 -0.5(6) . . . . ?
C5 C8 C9 C10 177.8(4) . . . . ?
C5 C8 C13 C12 -176.0(4) . . . . ?
C5 C8 C13 C14 6.1(6) . . . . ?
C6 C5 C8 C9 -134.4(4) . . . . ?
C6 C5 C8 C13 41.6(6) . . . . ?
C7 C2 C3 C4 -1.6(6) . . . . ?
C8 C5 C6 C7 173.7(3) . . . . ?
C8 C9 C10 C11 -1.4(7) . . . . ?
C8 C13 C14 O1 42.5(5) . . . . ?
C8 C13 C14 O2 -138.5(4) . . . . ?
C9 C8 C13 C12 0.0(5) . . . . ?
C9 C8 C13 C14 -177.9(3) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C10 C11 C12 C13 1.7(7) . . . . ?
C11 C12 C13 C8 -1.6(6) . . . . ?
C11 C12 C13 C14 176.5(4) . . . . ?
C12 C13 C14 O1 -135.5(4) . . . . ?
C12 C13 C14 O2 43.5(5) . . . . ?
C13 C8 C9 C10 1.5(6) . . . . ?
C15 N1 C1 C2 -178.8(3) . . . . ?
C15 N1 C29 C30 65.5(4) . . . . ?
C15 C16 C17 C18 173.7(3) . . . . ?
C15 C16 C21 C20 -172.8(3) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C17 C16 C21 C20 2.5(6) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C17 C18 C19 C22 -178.2(3) . . . . ?
C18 C19 C20 C21 0.8(6) . . . . ?
C18 C19 C22 C23 42.4(5) . . . . ?
C18 C19 C22 C27 -140.8(4) . . . . ?
C19 C20 C21 C16 -2.1(6) . . . . ?
C19 C22 C23 C24 177.9(4) . . . . ?
C19 C22 C27 C26 -176.1(3) . . . . ?
C19 C22 C27 C28 8.6(6) . . . . ?
C20 C19 C22 C23 -136.0(4) . . . . ?
C20 C19 C22 C27 40.8(5) . . . . ?
C21 C16 C17 C18 -1.5(6) . . . . ?
C22 C19 C20 C21 179.2(3) . . . . ?
C22 C23 C24 C25 -1.3(7) . . . . ?
C22 C27 C28 Tb1 27.2(16) . . . 2_677 ?
C22 C27 C28 O3 42.9(5) . . . . ?
C22 C27 C28 O4 -138.8(4) . . . . ?
C23 C22 C27 C26 0.7(5) . . . . ?
C23 C22 C27 C28 -174.6(3) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C24 C25 C26 C27 1.6(6) . . . . ?
C25 C26 C27 C22 -2.0(6) . . . . ?
C25 C26 C27 C28 173.5(4) . . . . ?
C26 C27 C28 Tb1 -148.2(12) . . . 2_677 ?
C26 C27 C28 O3 -132.4(4) . . . . ?
C26 C27 C28 O4 45.8(5) . . . . ?
C27 C22 C23 C24 0.9(6) . . . . ?
C29 N1 C1 C2 61.1(5) . . . . ?
C29 N1 C15 C16 -160.9(3) . . . . ?
C29 C30 C31 C32 -177.7(3) . . . . ?
C29 C30 C35 C34 179.0(3) . . . . ?
C30 C31 C32 C33 -2.1(6) . . . . ?
C31 C30 C35 C34 -0.7(6) . . . . ?
C31 C32 C33 C34 0.8(5) . . . . ?
C31 C32 C33 C36 -179.6(3) . . . . ?
C32 C33 C34 C35 0.5(6) . . . . ?
C32 C33 C36 C37 43.3(5) . . . . ?
C32 C33 C36 C41 -135.5(4) . . . . ?
C33 C34 C35 C30 -0.6(6) . . . . ?
C33 C36 C37 C38 -178.7(3) . . . . ?
C33 C36 C37 C42 4.7(6) . . . . ?
C33 C36 C41 C40 -179.3(4) . . . . ?
C34 C33 C36 C37 -137.1(4) . . . . ?
C34 C33 C36 C41 44.1(5) . . . . ?
C35 C30 C31 C32 2.0(6) . . . . ?
C36 C33 C34 C35 -179.1(3) . . . . ?
C36 C37 C38 C39 -2.5(6) . . . . ?
C36 C37 C42 Tb1 155.1(7) . . . 2_667 ?
C36 C37 C42 O5 59.1(5) . . . . ?
C36 C37 C42 O6 -126.1(4) . . . . ?
C37 C36 C41 C40 1.8(6) . . . . ?
C37 C38 C39 C40 2.9(7) . . . . ?
C38 C37 C42 Tb1 -21.6(10) . . . 2_667 ?
C38 C37 C42 O5 -117.6(4) . . . . ?
C38 C37 C42 O6 57.2(5) . . . . ?
C38 C39 C40 C41 -0.9(7) . . . . ?
C39 C40 C41 C36 -1.4(7) . . . . ?
C41 C36 C37 C38 0.2(5) . . . . ?
C41 C36 C37 C42 -176.4(4) . . . . ?
C42 C37 C38 C39 174.3(4) . . . . ?
C43 N2 C44 C45 -106.0(5) . . . . ?
C43 N2 C46 C47 -79.5(6) . . . . ?
C44 N2 C43 O7 178.7(4) . . . . ?
C44 N2 C46 C47 101.4(5) . . . . ?
C46 N2 C43 O7 -0.4(7) . . . . ?
C46 N2 C44 C45 73.1(6) . . . . ?

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

data_ws-1_sx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2013758'
loop_
_audit_author_name
_audit_author_address
'guang-ming liang'
;CHINA WEST NORMAL UNIVERSITY
China
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_audit_creation_date             2020-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H43 Gd N2 O8, C2 H3 N'
_chemical_formula_sum            'C49 H48 Gd N3 O9'
_chemical_formula_weight         980.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9090(7)
_cell_length_b                   12.3035(7)
_cell_length_c                   17.0678(9)
_cell_angle_alpha                74.004(5)
_cell_angle_beta                 85.352(5)
_cell_angle_gamma                75.396(5)
_cell_volume                     2130.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             998
_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  0.0573
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33116
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.987
_diffrn_reflns_theta_min         3.341
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7896
_reflns_number_total             10026
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.937
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         10026
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+0.5411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0994
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O8(H8A,H8B)
2.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C14(H14A,H14B), C29(H29A,H29B), C15(H15A,H15B), C44(H44A,H44B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C43(H43), C25(H25), C10(H10), C13(H13), C5(H5), C6(H6), C4(H4),
 C21(H21), C9(H9), C18(H18), C3(H3), C31(H31), C17(H17), C20(H20), C23(H23),
 C12(H12), C35(H35), C32(H32), C34(H34), C37(H37), C40(H40), C39(H39), C38(H38)
2.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C)
;
_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
Gd1 Gd 0.48009(2) 0.08423(2) 0.37415(2) 0.03162(7) Uani 1 1 d . . . . .
O1 O 0.4143(3) 0.0781(3) 0.24401(16) 0.0457(7) Uani 1 1 d . . . . .
O2 O 0.3076(3) 0.2291(2) 0.28671(17) 0.0448(7) Uani 1 1 d . . . . .
O3 O 0.2909(3) 1.0105(2) 0.39711(15) 0.0403(7) Uani 1 1 d . . . . .
O4 O 0.3819(3) 0.9617(2) 0.51519(16) 0.0403(7) Uani 1 1 d . . . . .
O8 O 0.3791(3) 0.2186(3) 0.45272(17) 0.0536(8) Uani 1 1 d . . . . .
H8A H 0.3862 0.2918 0.4283 0.080 Uiso 1 1 d GR . . . .
H8B H 0.4191 0.2028 0.5001 0.080 Uiso 1 1 d GR . . . .
O7 O 0.5648(3) 0.2452(3) 0.3166(2) 0.0565(8) Uani 1 1 d . . . . .
N2 N 0.6899(4) 0.3684(3) 0.2672(2) 0.0523(10) Uani 1 1 d . . . . .
N1 N 0.3327(3) 0.7537(3) 0.10141(19) 0.0386(8) Uani 1 1 d . . . . .
C24 C 0.0596(4) 1.3920(4) -0.2842(3) 0.0562(13) Uani 1 1 d . . . . .
H24 H -0.0006 1.4559 -0.2749 0.067 Uiso 1 1 calc R . . . .
C1 C 0.3183(4) 0.1610(3) 0.2416(2) 0.0341(9) Uani 1 1 d . . . . .
C47 C 0.6465(6) 0.4253(5) 0.3971(3) 0.0874(19) Uani 1 1 d . . . . .
H47A H 0.7355 0.4168 0.4027 0.131 Uiso 1 1 calc GR . . . .
H47B H 0.6243 0.3537 0.4253 0.131 Uiso 1 1 calc GR . . . .
H47C H 0.5994 0.4867 0.4200 0.131 Uiso 1 1 calc GR . . . .
C46 C 0.6158(5) 0.4546(4) 0.3087(3) 0.0606(13) Uani 1 1 d . . . . .
H46A H 0.5264 0.4600 0.3037 0.073 Uiso 1 1 calc R . . . .
H46B H 0.6316 0.5302 0.2816 0.073 Uiso 1 1 calc R . . . .
C43 C 0.6574(5) 0.2701(4) 0.2766(3) 0.0559(12) Uani 1 1 d . . . . .
H43 H 0.7075 0.2158 0.2515 0.067 Uiso 1 1 calc R . . . .
C25 C 0.1026(5) 1.3923(4) -0.3615(3) 0.0598(13) Uani 1 1 d . . . . .
H25 H 0.0725 1.4561 -0.4051 0.072 Uiso 1 1 calc R . . . .
C10 C 0.1876(4) 0.5873(4) 0.0755(3) 0.0446(10) Uani 1 1 d . . . . .
H10 H 0.1338 0.6611 0.0678 0.054 Uiso 1 1 calc R . . . .
C14 C 0.3727(4) 0.6815(3) 0.0444(2) 0.0415(10) Uani 1 1 d . . . . .
H14A H 0.4645 0.6566 0.0437 0.050 Uiso 1 1 calc R . . . .
H14B H 0.3459 0.7275 -0.0101 0.050 Uiso 1 1 calc R . . . .
C13 C 0.3459(4) 0.3662(3) 0.1004(2) 0.0379(9) Uani 1 1 d . . . . .
H13 H 0.4000 0.2924 0.1083 0.045 Uiso 1 1 calc R . . . .
C5 C 0.0004(4) 0.1826(4) 0.1028(3) 0.0557(13) Uani 1 1 d . . . . .
H5 H -0.0706 0.1863 0.0746 0.067 Uiso 1 1 calc R . . . .
C6 C 0.0543(4) 0.2764(4) 0.0854(3) 0.0514(12) Uani 1 1 d . . . . .
H6 H 0.0199 0.3425 0.0445 0.062 Uiso 1 1 calc R . . . .
C7 C 0.1592(4) 0.2749(3) 0.1276(2) 0.0355(9) Uani 1 1 d . . . . .
C4 C 0.0516(4) 0.0830(4) 0.1619(3) 0.0526(12) Uani 1 1 d . . . . .
H4 H 0.0149 0.0197 0.1741 0.063 Uiso 1 1 calc R . . . .
C8 C 0.2146(4) 0.3787(3) 0.1079(2) 0.0352(9) Uani 1 1 d . . . . .
C21 C 0.4104(4) 0.9670(3) -0.0726(2) 0.0386(9) Uani 1 1 d . . . . .
H21 H 0.4963 0.9312 -0.0670 0.046 Uiso 1 1 calc R . . . .
C16 C 0.3282(4) 0.9389(3) -0.0082(2) 0.0388(10) Uani 1 1 d . . . . .
C9 C 0.1376(4) 0.4900(4) 0.0950(3) 0.0457(11) Uani 1 1 d . . . . .
H9 H 0.0502 0.4998 0.0997 0.055 Uiso 1 1 calc R . . . .
C19 C 0.2389(4) 1.1022(3) -0.1561(2) 0.0362(9) Uani 1 1 d . . . . .
C22 C 0.1929(4) 1.1975(3) -0.2304(2) 0.0365(9) Uani 1 1 d . . . . .
C18 C 0.1559(4) 1.0716(4) -0.0923(3) 0.0452(10) Uani 1 1 d . . . . .
H18 H 0.0696 1.1059 -0.0984 0.054 Uiso 1 1 calc R . . . .
C3 C 0.1571(4) 0.0777(4) 0.2029(3) 0.0439(10) Uani 1 1 d . . . . .
H3 H 0.1933 0.0094 0.2414 0.053 Uiso 1 1 calc R . . . .
C27 C 0.2372(4) 1.1987(3) -0.3102(2) 0.0355(9) Uani 1 1 d . . . . .
C45 C 0.7602(6) 0.4866(6) 0.1376(4) 0.090(2) Uani 1 1 d . . . . .
H45A H 0.8346 0.5027 0.1072 0.136 Uiso 1 1 calc GR . . . .
H45B H 0.7094 0.5566 0.1490 0.136 Uiso 1 1 calc GR . . . .
H45C H 0.7121 0.4584 0.1063 0.136 Uiso 1 1 calc GR . . . .
C2 C 0.2107(4) 0.1730(3) 0.1876(2) 0.0338(9) Uani 1 1 d . . . . .
C31 C 0.1956(4) 0.7618(4) 0.2614(2) 0.0414(10) Uani 1 1 d . . . . .
H31 H 0.1449 0.7594 0.2209 0.050 Uiso 1 1 calc R . . . .
C17 C 0.1992(4) 0.9907(4) -0.0193(3) 0.0478(11) Uani 1 1 d . . . . .
H17 H 0.1418 0.9712 0.0223 0.057 Uiso 1 1 calc R . . . .
C11 C 0.3176(4) 0.5750(3) 0.0672(2) 0.0361(9) Uani 1 1 d . . . . .
C29 C 0.3891(4) 0.6887(4) 0.1814(2) 0.0446(10) Uani 1 1 d . . . . .
H29A H 0.4777 0.6906 0.1792 0.053 Uiso 1 1 calc R . . . .
H29B H 0.3856 0.6080 0.1916 0.053 Uiso 1 1 calc R . . . .
C20 C 0.3671(4) 1.0476(3) -0.1452(2) 0.0374(9) Uani 1 1 d . . . . .
H20 H 0.4245 1.0654 -0.1873 0.045 Uiso 1 1 calc R . . . .
C23 C 0.1050(4) 1.2972(4) -0.2197(3) 0.0479(11) Uani 1 1 d . . . . .
H23 H 0.0760 1.2996 -0.1673 0.058 Uiso 1 1 calc R . . . .
C26 C 0.1925(4) 1.2956(4) -0.3743(3) 0.0493(11) Uani 1 1 d . . . . .
C12 C 0.3953(4) 0.4641(4) 0.0814(2) 0.0398(10) Uani 1 1 d . . . . .
H12 H 0.4827 0.4547 0.0781 0.048 Uiso 1 1 calc R . . . .
C15 C 0.3779(4) 0.8613(4) 0.0730(3) 0.0468(11) Uani 1 1 d . . . . .
H15A H 0.4697 0.8403 0.0697 0.056 Uiso 1 1 calc R . . . .
H15B H 0.3543 0.9053 0.1134 0.056 Uiso 1 1 calc R . . . .
C35 C 0.3990(4) 0.7373(3) 0.3137(2) 0.0371(9) Uani 1 1 d . . . . .
H35 H 0.4868 0.7199 0.3083 0.045 Uiso 1 1 calc R . . . .
C30 C 0.3265(4) 0.7336(3) 0.2517(2) 0.0365(9) Uani 1 1 d . . . . .
C33 C 0.2124(4) 0.7956(3) 0.3925(2) 0.0349(9) Uani 1 1 d . . . . .
C32 C 0.1389(4) 0.7933(4) 0.3300(2) 0.0405(10) Uani 1 1 d . . . . .
H32 H 0.0510 0.8131 0.3344 0.049 Uiso 1 1 calc R . . . .
C34 C 0.3437(4) 0.7664(3) 0.3832(2) 0.0374(9) Uani 1 1 d . . . . .
H34 H 0.3947 0.7665 0.4242 0.045 Uiso 1 1 calc R . . . .
C36 C 0.1519(3) 0.8244(3) 0.4677(2) 0.0326(8) Uani 1 1 d . . . . .
C37 C 0.0500(4) 0.7774(4) 0.5037(3) 0.0437(10) Uani 1 1 d . . . . .
H37 H 0.0201 0.7311 0.4786 0.052 Uiso 1 1 calc R . . . .
C41 C 0.1943(3) 0.8943(3) 0.5073(2) 0.0321(8) Uani 1 1 d . . . . .
C40 C 0.1376(4) 0.9118(4) 0.5800(2) 0.0427(10) Uani 1 1 d . . . . .
H40 H 0.1685 0.9553 0.6070 0.051 Uiso 1 1 calc R . . . .
C39 C 0.0358(4) 0.8656(4) 0.6130(3) 0.0533(12) Uani 1 1 d . . . . .
H39 H -0.0034 0.8804 0.6607 0.064 Uiso 1 1 calc R . . . .
C38 C -0.0073(4) 0.7976(4) 0.5749(3) 0.0503(11) Uani 1 1 d . . . . .
H38 H -0.0749 0.7654 0.5972 0.060 Uiso 1 1 calc R . . . .
C42 C 0.2951(3) 0.9580(3) 0.4710(2) 0.0312(8) Uani 1 1 d . . . . .
C44 C 0.7990(5) 0.3956(5) 0.2167(4) 0.0736(16) Uani 1 1 d . . . . .
H44A H 0.8501 0.3250 0.2048 0.088 Uiso 1 1 calc R . . . .
H44B H 0.8507 0.4231 0.2470 0.088 Uiso 1 1 calc R . . . .
N3 N 0.2398(12) 0.4488(9) 0.2848(7) 0.209(5) Uani 1 1 d . . . . .
C48 C 0.2409(13) 0.4248(10) 0.3543(7) 0.171(5) Uani 1 1 d . . . . .
C49 C 0.2725(14) 0.4622(9) 0.4277(7) 0.238(7) Uani 1 1 d . . . . .
H49A H 0.2102 0.5306 0.4328 0.357 Uiso 1 1 calc GR . . . .
H49B H 0.3547 0.4788 0.4196 0.357 Uiso 1 1 calc GR . . . .
H49C H 0.2724 0.4004 0.4764 0.357 Uiso 1 1 calc GR . . . .
O5 O 0.3186(2) 0.9954(2) -0.30357(16) 0.0386(6) Uiso 1 1 d . . . . .
O6 O 0.4167(2) 1.1204(2) -0.38451(16) 0.0376(6) Uiso 1 1 d . . . . .
C28 C 0.3287(4) 1.0978(3) -0.3327(2) 0.0335(8) Uiso 1 1 d . . . . .
H26 H 0.220(4) 1.293(3) -0.431(3) 0.041(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.415(3) . ?
Gd1 O2 2.499(3) . ?
Gd1 O3 2.419(3) 1_545 ?
Gd1 O4 2.366(3) 2_666 ?
Gd1 O4 2.759(3) 1_545 ?
Gd1 O8 2.410(3) . ?
Gd1 O7 2.333(3) . ?
Gd1 C1 2.785(4) . ?
Gd1 C42 2.973(4) 1_545 ?
Gd1 O5 2.524(3) 2_665 ?
Gd1 O6 2.448(3) 2_665 ?
Gd1 C28 2.854(4) 2_665 ?
O1 C1 1.259(5) . ?
O2 C1 1.266(5) . ?
O3 Gd1 2.419(3) 1_565 ?
O3 C42 1.247(4) . ?
O4 Gd1 2.759(3) 1_565 ?
O4 Gd1 2.366(3) 2_666 ?
O4 C42 1.274(4) . ?
O8 H8A 0.9026 . ?
O8 H8B 0.8998 . ?
O7 C43 1.229(5) . ?
N2 C46 1.471(6) . ?
N2 C43 1.310(5) . ?
N2 C44 1.465(6) . ?
N1 C14 1.463(5) . ?
N1 C29 1.472(5) . ?
N1 C15 1.472(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.364(7) . ?
C24 C23 1.382(6) . ?
C1 C2 1.503(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C46 1.496(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C43 H43 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.395(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.386(6) . ?
C10 C11 1.387(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C11 1.520(5) . ?
C13 H13 0.9300 . ?
C13 C8 1.400(5) . ?
C13 C12 1.389(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(6) . ?
C5 C4 1.377(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(5) . ?
C7 C8 1.492(5) . ?
C7 C2 1.402(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.372(6) . ?
C8 C9 1.384(5) . ?
C21 H21 0.9300 . ?
C21 C16 1.385(5) . ?
C21 C20 1.388(5) . ?
C16 C17 1.396(6) . ?
C16 C15 1.502(6) . ?
C9 H9 0.9300 . ?
C19 C22 1.490(5) . ?
C19 C18 1.392(5) . ?
C19 C20 1.393(5) . ?
C22 C27 1.405(5) . ?
C22 C23 1.400(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.393(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.392(5) . ?
C27 C26 1.389(6) . ?
C27 C28 1.505(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C44 1.508(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.389(6) . ?
C31 C32 1.383(6) . ?
C17 H17 0.9300 . ?
C11 C12 1.381(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.500(5) . ?
C20 H20 0.9300 . ?
C23 H23 0.9300 . ?
C26 H26 0.99(4) . ?
C12 H12 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C35 H35 0.9300 . ?
C35 C30 1.389(5) . ?
C35 C34 1.381(5) . ?
C33 C32 1.397(5) . ?
C33 C34 1.393(5) . ?
C33 C36 1.484(5) . ?
C32 H32 0.9300 . ?
C34 H34 0.9300 . ?
C36 C37 1.402(5) . ?
C36 C41 1.408(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.376(6) . ?
C41 C40 1.387(5) . ?
C41 C42 1.505(5) . ?
C40 H40 0.9300 . ?
C40 C39 1.384(6) . ?
C39 H39 0.9300 . ?
C39 C38 1.374(6) . ?
C38 H38 0.9300 . ?
C42 Gd1 2.973(4) 1_565 ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
N3 C48 1.140(12) . ?
C48 C49 1.538(14) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
O5 Gd1 2.524(3) 2_665 ?
O5 C28 1.250(4) . ?
O6 Gd1 2.448(3) 2_665 ?
O6 C28 1.282(4) . ?
C28 Gd1 2.854(4) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O2 53.27(9) . . ?
O1 Gd1 O3 72.29(9) . 1_545 ?
O1 Gd1 O4 119.15(9) . 1_545 ?
O1 Gd1 C1 26.82(10) . . ?
O1 Gd1 C42 94.81(10) . 1_545 ?
O1 Gd1 O5 74.70(9) . 2_665 ?
O1 Gd1 O6 82.73(9) . 2_665 ?
O1 Gd1 C28 76.07(10) . 2_665 ?
O2 Gd1 O4 110.95(9) . 1_545 ?
O2 Gd1 C1 27.03(10) . . ?
O2 Gd1 C42 91.27(10) . 1_545 ?
O2 Gd1 O5 117.38(9) . 2_665 ?
O2 Gd1 C28 128.44(10) . 2_665 ?
O3 Gd1 O2 71.27(9) 1_545 . ?
O3 Gd1 O4 49.32(8) 1_545 1_545 ?
O3 Gd1 C1 65.42(9) 1_545 . ?
O3 Gd1 C42 24.03(9) 1_545 1_545 ?
O3 Gd1 O5 126.63(9) 1_545 2_665 ?
O3 Gd1 O6 82.51(9) 1_545 2_665 ?
O3 Gd1 C28 104.64(10) 1_545 2_665 ?
O4 Gd1 O1 156.35(10) 2_666 . ?
O4 Gd1 O2 148.20(10) 2_666 . ?
O4 Gd1 O3 118.22(9) 2_666 1_545 ?
O4 Gd1 O4 69.04(10) 2_666 1_545 ?
O4 Gd1 O8 76.07(10) 2_666 . ?
O4 Gd1 C1 174.38(10) 2_666 . ?
O4 Gd1 C1 114.16(9) 1_545 . ?
O4 Gd1 C42 25.34(8) 1_545 1_545 ?
O4 Gd1 C42 94.20(10) 2_666 1_545 ?
O4 Gd1 O5 82.62(9) 2_666 2_665 ?
O4 Gd1 O6 78.14(9) 2_666 2_665 ?
O4 Gd1 C28 80.61(10) 2_666 2_665 ?
O4 Gd1 C28 100.77(9) 1_545 2_665 ?
O8 Gd1 O1 127.10(10) . . ?
O8 Gd1 O2 74.14(10) . . ?
O8 Gd1 O3 87.29(10) . 1_545 ?
O8 Gd1 O4 71.63(9) . 1_545 ?
O8 Gd1 C1 100.29(11) . . ?
O8 Gd1 C42 79.77(10) . 1_545 ?
O8 Gd1 O5 145.78(10) . 2_665 ?
O8 Gd1 O6 143.43(9) . 2_665 ?
O8 Gd1 C28 156.67(11) . 2_665 ?
O7 Gd1 O1 93.14(11) . . ?
O7 Gd1 O2 75.36(10) . . ?
O7 Gd1 O3 145.95(11) . 1_545 ?
O7 Gd1 O4 144.47(10) . 1_545 ?
O7 Gd1 O4 87.47(10) . 2_666 ?
O7 Gd1 O8 77.18(11) . . ?
O7 Gd1 C1 87.53(11) . . ?
O7 Gd1 C42 155.77(11) . 1_545 ?
O7 Gd1 O5 75.40(10) . 2_665 ?
O7 Gd1 O6 127.06(10) . 2_665 ?
O7 Gd1 C28 101.19(11) . 2_665 ?
C1 Gd1 C42 89.31(10) . 1_545 ?
C1 Gd1 C28 102.89(12) . 2_665 ?
O5 Gd1 O4 124.69(8) 2_665 1_545 ?
O5 Gd1 C1 98.59(10) 2_665 . ?
O5 Gd1 C42 128.81(9) 2_665 1_545 ?
O5 Gd1 C28 25.97(9) 2_665 2_665 ?
O6 Gd1 O2 133.49(9) 2_665 . ?
O6 Gd1 O4 75.17(8) 2_665 1_545 ?
O6 Gd1 C1 106.98(11) 2_665 . ?
O6 Gd1 C42 76.73(9) 2_665 1_545 ?
O6 Gd1 O5 52.50(8) 2_665 2_665 ?
O6 Gd1 C28 26.60(9) 2_665 2_665 ?
C28 Gd1 C42 102.94(10) 2_665 1_545 ?
C1 O1 Gd1 93.2(2) . . ?
C1 O2 Gd1 89.2(2) . . ?
C42 O3 Gd1 103.8(2) . 1_565 ?
Gd1 O4 Gd1 110.96(10) 2_666 1_565 ?
C42 O4 Gd1 161.0(3) . 2_666 ?
C42 O4 Gd1 86.8(2) . 1_565 ?
Gd1 O8 H8A 112.1 . . ?
Gd1 O8 H8B 111.4 . . ?
H8A O8 H8B 102.1 . . ?
C43 O7 Gd1 140.1(3) . . ?
C43 N2 C46 119.5(4) . . ?
C43 N2 C44 121.9(4) . . ?
C44 N2 C46 118.6(4) . . ?
C14 N1 C29 108.8(3) . . ?
C14 N1 C15 110.3(3) . . ?
C15 N1 C29 108.2(3) . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
O1 C1 Gd1 59.97(19) . . ?
O1 C1 O2 121.6(4) . . ?
O1 C1 C2 118.4(4) . . ?
O2 C1 Gd1 63.8(2) . . ?
O2 C1 C2 119.8(4) . . ?
C2 C1 Gd1 161.3(2) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
N2 C46 C47 113.2(4) . . ?
N2 C46 H46A 108.9 . . ?
N2 C46 H46B 108.9 . . ?
C47 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
O7 C43 N2 124.0(5) . . ?
O7 C43 H43 118.0 . . ?
N2 C43 H43 118.0 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.1(4) . . ?
C26 C25 H25 120.5 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
N1 C14 H14A 109.2 . . ?
N1 C14 H14B 109.2 . . ?
N1 C14 C11 111.9(3) . . ?
H14A C14 H14B 107.9 . . ?
C11 C14 H14A 109.2 . . ?
C11 C14 H14B 109.2 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C8 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(4) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 C2 117.8(4) . . ?
C2 C7 C8 121.8(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C13 C8 C7 120.9(3) . . ?
C9 C8 C13 118.1(4) . . ?
C9 C8 C7 120.9(4) . . ?
C16 C21 H21 119.4 . . ?
C16 C21 C20 121.3(4) . . ?
C20 C21 H21 119.4 . . ?
C21 C16 C17 118.1(4) . . ?
C21 C16 C15 120.7(4) . . ?
C17 C16 C15 121.0(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.6(4) . . ?
C8 C9 H9 119.2 . . ?
C18 C19 C22 120.6(4) . . ?
C18 C19 C20 117.7(4) . . ?
C20 C19 C22 121.5(4) . . ?
C27 C22 C19 125.1(4) . . ?
C23 C22 C19 117.7(4) . . ?
C23 C22 C27 117.1(4) . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.3(4) . . ?
C17 C18 H18 119.3 . . ?
C4 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C2 C3 H3 119.5 . . ?
C22 C27 C28 123.9(3) . . ?
C26 C27 C22 120.0(4) . . ?
C26 C27 C28 116.0(4) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
C7 C2 C1 123.9(3) . . ?
C3 C2 C1 116.2(3) . . ?
C3 C2 C7 119.8(4) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C32 C31 C30 121.5(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C10 C11 C14 120.4(4) . . ?
C12 C11 C10 118.5(4) . . ?
C12 C11 C14 121.0(4) . . ?
N1 C29 H29A 108.6 . . ?
N1 C29 H29B 108.6 . . ?
N1 C29 C30 114.8(4) . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C24 C23 C22 122.3(4) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C25 C26 H26 119(2) . . ?
C27 C26 C25 121.3(5) . . ?
C27 C26 H26 119(2) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 C13 121.5(4) . . ?
C11 C12 H12 119.2 . . ?
N1 C15 C16 115.1(3) . . ?
N1 C15 H15A 108.5 . . ?
N1 C15 H15B 108.5 . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C30 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C30 121.5(4) . . ?
C31 C30 C29 121.8(4) . . ?
C35 C30 C31 117.6(4) . . ?
C35 C30 C29 120.3(4) . . ?
C32 C33 C36 120.7(4) . . ?
C34 C33 C32 117.9(4) . . ?
C34 C33 C36 121.3(3) . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C37 C36 C33 119.4(4) . . ?
C37 C36 C41 117.2(4) . . ?
C41 C36 C33 123.3(3) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 C36 122.2(4) . . ?
C38 C37 H37 118.9 . . ?
C36 C41 C42 122.2(3) . . ?
C40 C41 C36 120.0(4) . . ?
C40 C41 C42 117.7(4) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 C41 121.0(4) . . ?
C39 C40 H40 119.5 . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.7(4) . . ?
C38 C39 H39 120.1 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
O3 C42 Gd1 52.20(19) . 1_565 ?
O3 C42 O4 119.9(3) . . ?
O3 C42 C41 119.2(3) . . ?
O4 C42 Gd1 67.9(2) . 1_565 ?
O4 C42 C41 120.8(3) . . ?
C41 C42 Gd1 171.1(3) . 1_565 ?
N2 C44 C45 112.5(5) . . ?
N2 C44 H44A 109.1 . . ?
N2 C44 H44B 109.1 . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
N3 C48 C49 143.6(16) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C28 O5 Gd1 91.9(2) . 2_665 ?
C28 O6 Gd1 94.6(2) . 2_665 ?
C27 C28 Gd1 174.9(3) . 2_665 ?
O5 C28 Gd1 62.1(2) . 2_665 ?
O5 C28 C27 121.7(3) . . ?
O5 C28 O6 120.7(3) . . ?
O6 C28 Gd1 58.77(19) . 2_665 ?
O6 C28 C27 117.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C1 O2 17.2(4) . . . . ?
Gd1 O1 C1 C2 -158.6(3) . . . . ?
Gd1 O2 C1 O1 -16.5(4) . . . . ?
Gd1 O2 C1 C2 159.2(3) . . . . ?
Gd1 O3 C42 O4 5.2(4) 1_565 . . . ?
Gd1 O3 C42 C41 -176.9(3) 1_565 . . . ?
Gd1 O4 C42 Gd1 -159.5(8) 2_666 . . 1_565 ?
Gd1 O4 C42 O3 -163.9(6) 2_666 . . . ?
Gd1 O4 C42 O3 -4.4(3) 1_565 . . . ?
Gd1 O4 C42 C41 18.2(10) 2_666 . . . ?
Gd1 O4 C42 C41 177.7(3) 1_565 . . . ?
Gd1 O7 C43 N2 -165.6(3) . . . . ?
Gd1 C1 C2 C7 154.5(7) . . . . ?
Gd1 C1 C2 C3 -22.0(11) . . . . ?
Gd1 O5 C28 C27 -176.0(3) 2_665 . . . ?
Gd1 O5 C28 O6 5.3(4) 2_665 . . . ?
Gd1 O6 C28 C27 175.8(3) 2_665 . . . ?
Gd1 O6 C28 O5 -5.5(4) 2_665 . . . ?
O1 C1 C2 C7 -125.7(4) . . . . ?
O1 C1 C2 C3 57.8(5) . . . . ?
O2 C1 C2 C7 58.5(5) . . . . ?
O2 C1 C2 C3 -118.0(4) . . . . ?
N1 C14 C11 C10 56.4(5) . . . . ?
N1 C14 C11 C12 -122.7(4) . . . . ?
N1 C29 C30 C31 46.1(5) . . . . ?
N1 C29 C30 C35 -140.3(4) . . . . ?
C24 C25 C26 C27 1.0(7) . . . . ?
C46 N2 C43 O7 2.4(7) . . . . ?
C46 N2 C44 C45 -73.0(6) . . . . ?
C43 N2 C46 C47 78.5(6) . . . . ?
C43 N2 C44 C45 107.3(6) . . . . ?
C25 C24 C23 C22 -1.7(7) . . . . ?
C10 C11 C12 C13 2.5(6) . . . . ?
C14 N1 C29 C30 -161.7(3) . . . . ?
C14 N1 C15 C16 61.5(5) . . . . ?
C14 C11 C12 C13 -178.5(4) . . . . ?
C13 C8 C9 C10 -0.1(6) . . . . ?
C5 C6 C7 C8 -179.4(4) . . . . ?
C5 C6 C7 C2 1.4(7) . . . . ?
C5 C4 C3 C2 2.3(7) . . . . ?
C6 C5 C4 C3 -0.5(8) . . . . ?
C6 C7 C8 C13 -135.7(4) . . . . ?
C6 C7 C8 C9 43.2(6) . . . . ?
C6 C7 C2 C1 -176.0(4) . . . . ?
C6 C7 C2 C3 0.4(6) . . . . ?
C7 C8 C9 C10 -179.0(4) . . . . ?
C4 C5 C6 C7 -1.4(8) . . . . ?
C4 C3 C2 C1 174.4(4) . . . . ?
C4 C3 C2 C7 -2.2(6) . . . . ?
C8 C13 C12 C11 -1.8(6) . . . . ?
C8 C7 C2 C1 4.8(6) . . . . ?
C8 C7 C2 C3 -178.8(4) . . . . ?
C21 C16 C17 C18 -2.3(6) . . . . ?
C21 C16 C15 N1 -120.6(4) . . . . ?
C16 C21 C20 C19 -0.6(6) . . . . ?
C9 C10 C11 C14 179.0(4) . . . . ?
C9 C10 C11 C12 -1.9(6) . . . . ?
C19 C22 C27 C26 -176.2(4) . . . . ?
C19 C22 C27 C28 6.4(6) . . . . ?
C19 C22 C23 C24 177.8(4) . . . . ?
C19 C18 C17 C16 0.6(7) . . . . ?
C22 C19 C18 C17 -173.7(4) . . . . ?
C22 C19 C20 C21 173.7(4) . . . . ?
C22 C27 C26 C25 -0.7(7) . . . . ?
C22 C27 C28 O5 42.7(6) . . . . ?
C22 C27 C28 O6 -138.7(4) . . . . ?
C18 C19 C22 C27 -144.2(4) . . . . ?
C18 C19 C22 C23 40.3(5) . . . . ?
C18 C19 C20 C21 -1.2(6) . . . . ?
C27 C22 C23 C24 1.9(6) . . . . ?
C2 C7 C8 C13 43.5(6) . . . . ?
C2 C7 C8 C9 -137.6(4) . . . . ?
C17 C16 C15 N1 63.8(5) . . . . ?
C11 C10 C9 C8 0.8(7) . . . . ?
C29 N1 C14 C11 66.8(4) . . . . ?
C29 N1 C15 C16 -179.6(4) . . . . ?
C20 C21 C16 C17 2.3(6) . . . . ?
C20 C21 C16 C15 -173.5(4) . . . . ?
C20 C19 C22 C27 41.2(6) . . . . ?
C20 C19 C22 C23 -134.3(4) . . . . ?
C20 C19 C18 C17 1.1(6) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
C23 C22 C27 C26 -0.7(6) . . . . ?
C23 C22 C27 C28 -178.1(4) . . . . ?
C26 C27 C28 O5 -134.8(4) . . . . ?
C26 C27 C28 O6 43.8(5) . . . . ?
C12 C13 C8 C7 179.5(4) . . . . ?
C12 C13 C8 C9 0.6(6) . . . . ?
C15 N1 C14 C11 -174.6(3) . . . . ?
C15 N1 C29 C30 78.4(4) . . . . ?
C15 C16 C17 C18 173.5(4) . . . . ?
C30 C31 C32 C33 -1.2(6) . . . . ?
C30 C35 C34 C33 -1.4(6) . . . . ?
C33 C36 C37 C38 177.7(4) . . . . ?
C33 C36 C41 C40 -176.2(4) . . . . ?
C33 C36 C41 C42 7.7(6) . . . . ?
C32 C31 C30 C29 174.2(4) . . . . ?
C32 C31 C30 C35 0.4(6) . . . . ?
C32 C33 C34 C35 0.7(6) . . . . ?
C32 C33 C36 C37 42.0(5) . . . . ?
C32 C33 C36 C41 -140.2(4) . . . . ?
C34 C35 C30 C31 0.9(6) . . . . ?
C34 C35 C30 C29 -173.0(4) . . . . ?
C34 C33 C32 C31 0.6(6) . . . . ?
C34 C33 C36 C37 -135.8(4) . . . . ?
C34 C33 C36 C41 41.9(6) . . . . ?
C36 C33 C32 C31 -177.3(4) . . . . ?
C36 C33 C34 C35 178.6(4) . . . . ?
C36 C37 C38 C39 -0.2(7) . . . . ?
C36 C41 C40 C39 -2.7(6) . . . . ?
C36 C41 C42 O3 43.7(5) . . . . ?
C36 C41 C42 O4 -138.4(4) . . . . ?
C37 C36 C41 C40 1.6(6) . . . . ?
C37 C36 C41 C42 -174.5(3) . . . . ?
C41 C36 C37 C38 -0.1(6) . . . . ?
C41 C40 C39 C38 2.4(7) . . . . ?
C40 C41 C42 O3 -132.5(4) . . . . ?
C40 C41 C42 O4 45.4(5) . . . . ?
C40 C39 C38 C37 -0.9(7) . . . . ?
C42 C41 C40 C39 173.5(4) . . . . ?
C44 N2 C46 C47 -101.2(6) . . . . ?
C44 N2 C43 O7 -177.9(5) . . . . ?
C28 C27 C26 C25 176.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
