# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_111_sq
_database_code_depnum_ccdc_archive 'CCDC 1871768'
loop_
_audit_author_name
_audit_author_address
fang
;Hebei Normal University of Science & Technology
China
;
_audit_update_record             
;
2018-10-07 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;
_audit_creation_date             2018-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C136 H104 Gd4 N12 O16, 2(C2 H3 N)'
_chemical_formula_sum            'C140 H110 Gd4 N14 O16'
_chemical_formula_weight         2873.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.9021(8)
_cell_length_b                   15.4352(10)
_cell_length_c                   15.5643(10)
_cell_angle_alpha                80.276(3)
_cell_angle_beta                 67.618(4)
_cell_angle_gamma                68.757(3)
_cell_volume                     3083.4(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8149
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.766
_cell_measurement_theta_min      2.429
_shelx_estimated_absorpt_T_max   0.644
_shelx_estimated_absorpt_T_min   0.531
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0876 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.7851.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35405
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.448
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7582
_reflns_number_total             10790
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.018
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.227
_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     707
_refine_ls_number_reflns         10790
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0909
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+114.6750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2668
_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
2. Restrained distances
 H8-O8
 0.82 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C7(H7), C8(H8A), C41(H41), C68(H68), C67(H67), C66(H66), C65(H65),
 C64(H64), C42(H42), C2(H2), C10(H10), C35(H35), C34(H34), C3(H3), C61(H61),
 C54(H54), C56(H56), C58(H58), C25(H25), C1(H1), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C14(H14), C15(H15), C16(H16), C12(H12), C13(H13), C19(H19),
  C18(H18), C26(H26), C39(H39), C57(H57), C48(H48), C47(H47), C46(H46),
 C45(H45), C44(H44), C51(H51), C23(H23), C24(H24), C55(H55)
4.b Fitted hexagon refined as free rotating group:
 C5(C6,C7,C8,C9,C4), C63(C68,C67,C66,C65,C64), C33(C38,C37,C36,C35,C34),
 C27(C28,C29,C30,C31,C32), C14(C15,C16,C11,C12,C13), C17(C22,C21,C20,C19,C18),
 C43(C48,C47,C46,C45,C44)
4.c Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C49(H49A,H49B,H49C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd2 Gd -0.01000(6) 0.62777(5) 0.95347(5) 0.0282(2) Uani 1 1 d . . . . .
Gd3 Gd 0.18609(6) 0.44326(5) 0.80948(5) 0.0296(2) Uani 1 1 d . . . . .
O1 O 0.1642(7) 0.5379(7) 0.9260(7) 0.031(2) Uani 1 1 d . . . . .
O2 O 0.0925(9) 0.6031(8) 0.7874(7) 0.038(3) Uani 1 1 d . . . . .
O3 O -0.1815(7) 0.6667(7) 1.0591(7) 0.030(2) Uani 1 1 d . . . . .
O8 O 0.0184(8) 0.4732(7) 0.9130(7) 0.030(2) Uani 1 1 d D . . . .
O7 O 0.0235(8) 0.7057(7) 1.0482(7) 0.032(2) Uani 1 1 d . . . . .
O5 O 0.0959(8) 0.4208(8) 0.7269(7) 0.038(3) Uani 1 1 d . . . . .
N5 N -0.1423(9) 0.6588(8) 0.8748(8) 0.029(3) Uani 1 1 d . . . . .
O6 O -0.0375(10) 0.7828(8) 0.8991(8) 0.045(3) Uani 1 1 d . . . . .
N3 N 0.2668(10) 0.5124(10) 0.6493(10) 0.041(3) Uani 1 1 d . . . . .
O4 O 0.2915(9) 0.3122(8) 0.7281(8) 0.044(3) Uani 1 1 d . . . . .
N1 N 0.3537(9) 0.4355(9) 0.8249(9) 0.035(3) Uani 1 1 d . . . . .
N2 N 0.4749(10) 0.4100(9) 1.0794(11) 0.039(3) Uani 1 1 d . . . . .
C40 C -0.2003(13) 0.6848(11) 0.7461(12) 0.038(4) Uani 1 1 d . . . . .
H40 H -0.184413 0.675060 0.683918 0.045 Uiso 1 1 calc R . . . .
C59 C -0.028(2) 0.9368(15) 0.8439(16) 0.074(7) Uani 1 1 d . . . . .
H59A H -0.018470 0.919548 0.783904 0.111 Uiso 1 1 calc GR . . . .
H59B H 0.019126 0.968997 0.837074 0.111 Uiso 1 1 calc GR . . . .
H59C H -0.096955 0.976868 0.871647 0.111 Uiso 1 1 calc GR . . . .
C5 C 0.3364(7) 0.4598(8) 0.9124(5) 0.037(4) Uani 1 1 d . . . . .
C6 C 0.2381(6) 0.5135(7) 0.9645(6) 0.028(3) Uani 1 1 d G . . . .
C7 C 0.2173(5) 0.5363(7) 1.0543(6) 0.034(4) Uani 1 1 d G . . . .
H7 H 0.151581 0.572208 1.089135 0.041 Uiso 1 1 calc R . . . .
C8 C 0.2949(7) 0.5054(7) 1.0921(5) 0.036(4) Uani 1 1 d G . . . .
H8A H 0.281029 0.520640 1.152173 0.043 Uiso 1 1 calc R . . . .
C9 C 0.3932(6) 0.4517(7) 1.0400(7) 0.037(4) Uani 1 1 d G . . . .
C4 C 0.4139(5) 0.4289(7) 0.9502(7) 0.042(4) Uani 1 1 d G . . . .
N4 N 0.2478(12) 0.7974(11) 0.4576(11) 0.049(4) Uani 1 1 d . . . . .
C41 C -0.2987(12) 0.7347(11) 0.8002(12) 0.037(4) Uani 1 1 d . . . . .
H41 H -0.349889 0.759763 0.774168 0.044 Uiso 1 1 calc R . . . .
N6 N -0.4987(11) 0.8357(10) 0.9145(10) 0.039(3) Uani 1 1 d . . . . .
C63 C 0.1062(8) 0.7813(8) 1.0995(7) 0.037(4) Uani 1 1 d . . . . .
C68 C 0.0709(8) 0.7503(9) 1.1915(7) 0.053(5) Uani 1 1 d G . . . .
H68 H 0.016452 0.726993 1.211976 0.063 Uiso 1 1 calc R . . . .
C67 C 0.1169(9) 0.7541(9) 1.2528(6) 0.057(5) Uani 1 1 d G . . . .
H67 H 0.093237 0.733405 1.314358 0.069 Uiso 1 1 calc R . . . .
C66 C 0.1982(9) 0.7890(9) 1.2222(8) 0.051(5) Uani 1 1 d G . . . .
H66 H 0.229021 0.791564 1.263259 0.062 Uiso 1 1 calc R . . . .
C65 C 0.2336(8) 0.8200(9) 1.1303(9) 0.054(5) Uani 1 1 d G . . . .
H65 H 0.288021 0.843311 1.109777 0.065 Uiso 1 1 calc R . . . .
C64 C 0.1876(9) 0.8162(9) 1.0689(6) 0.050(5) Uani 1 1 d G . . . .
H64 H 0.211237 0.836899 1.007393 0.059 Uiso 1 1 calc R . . . .
C62 C 0.0566(13) 0.7748(11) 1.0338(11) 0.038(4) Uani 1 1 d . . . . .
C42 C -0.5673(12) 0.9128(12) 0.9421(11) 0.034(4) Uani 1 1 d . . . . .
H42 H -0.563610 0.942013 0.987710 0.041 Uiso 1 1 calc R . . . .
C52 C 0.1156(15) 0.3676(12) 0.6618(13) 0.045(4) Uani 1 1 d . . . . .
C2 C 0.5322(12) 0.3631(12) 0.8003(11) 0.042(4) Uani 1 1 d . . . . .
H2 H 0.597550 0.332811 0.760007 0.050 Uiso 1 1 calc R . . . .
C10 C 0.4505(13) 0.3942(11) 1.1673(12) 0.036(4) Uani 1 1 d . . . . .
H10 H 0.381476 0.410210 1.204373 0.043 Uiso 1 1 calc R . . . .
C33 C -0.2591(6) 0.7134(7) 1.0241(6) 0.032(3) Uani 1 1 d . . . . .
C38 C -0.2419(5) 0.7064(7) 0.9309(6) 0.033(3) Uani 1 1 d G . . . .
C37 C -0.3219(7) 0.7478(7) 0.8965(5) 0.026(3) Uani 1 1 d G . . . .
C36 C -0.4190(6) 0.7963(7) 0.9554(6) 0.036(4) Uani 1 1 d G . . . .
C35 C -0.4362(5) 0.8034(7) 1.0486(6) 0.043(4) Uani 1 1 d G . . . .
H35 H -0.501224 0.835905 1.087946 0.051 Uiso 1 1 calc R . . . .
C34 C -0.3563(7) 0.7620(7) 1.0829(5) 0.039(4) Uani 1 1 d G . . . .
H34 H -0.367769 0.766735 1.145279 0.046 Uiso 1 1 calc R . . . .
C50 C 0.2852(13) 0.2665(11) 0.6707(12) 0.040(4) Uani 1 1 d . . . . .
C3 C 0.5182(14) 0.3815(13) 0.8894(13) 0.048(5) Uani 1 1 d . . . . .
H3 H 0.573552 0.364176 0.909892 0.058 Uiso 1 1 calc R . . . .
C49 C 0.3744(17) 0.1786(16) 0.6389(18) 0.076(7) Uani 1 1 d . . . . .
H49A H 0.431543 0.193885 0.592575 0.115 Uiso 1 1 calc GR . . . .
H49B H 0.354827 0.139049 0.613045 0.115 Uiso 1 1 calc GR . . . .
H49C H 0.393759 0.146720 0.691011 0.115 Uiso 1 1 calc GR . . . .
C61 C 0.0460(14) 0.8436(11) 0.9663(11) 0.039(4) Uani 1 1 d . . . . .
H61 H 0.075205 0.889386 0.959652 0.047 Uiso 1 1 calc R . . . .
C54 C 0.0537(15) 0.3484(16) 0.5383(14) 0.058(5) Uani 1 1 d . . . . .
H54 H 0.117899 0.305634 0.509816 0.069 Uiso 1 1 calc R . . . .
C53 C 0.0346(14) 0.3895(13) 0.6196(12) 0.043(4) Uani 1 1 d . . . . .
C56 C -0.1175(15) 0.4344(17) 0.5429(16) 0.064(6) Uani 1 1 d . . . . .
H56 H -0.168285 0.452115 0.516501 0.077 Uiso 1 1 calc R . . . .
C60 C -0.0065(15) 0.8483(14) 0.9069(12) 0.050(5) Uani 1 1 d . . . . .
C58 C -0.0627(14) 0.4498(14) 0.6644(15) 0.054(5) Uani 1 1 d . . . . .
H58 H -0.076814 0.474883 0.720185 0.065 Uiso 1 1 calc R . . . .
C25 C 0.3425(13) 0.6035(15) 0.4787(12) 0.051(5) Uani 1 1 d . . . . .
H25 H 0.370087 0.635105 0.424235 0.062 Uiso 1 1 calc R . . . .
C1 C 0.4486(13) 0.3899(12) 0.7712(12) 0.040(4) Uani 1 1 d . . . . .
H1 H 0.459283 0.375365 0.711694 0.048 Uiso 1 1 calc R . . . .
C27 C 0.2473(9) 0.9273(9) 0.3504(8) 0.049(5) Uani 1 1 d . . . . .
C28 C 0.3537(9) 0.8997(8) 0.3110(9) 0.057(5) Uani 1 1 d G . . . .
H28 H 0.393696 0.847931 0.335574 0.068 Uiso 1 1 calc R . . . .
C29 C 0.4005(7) 0.9494(10) 0.2348(9) 0.074(7) Uani 1 1 d G . . . .
H29 H 0.471714 0.930981 0.208421 0.089 Uiso 1 1 calc R . . . .
C30 C 0.3408(11) 1.0268(9) 0.1980(8) 0.063(6) Uani 1 1 d G U . . .
H30 H 0.372045 1.060098 0.147058 0.076 Uiso 1 1 calc R . . . .
C31 C 0.2343(10) 1.0544(8) 0.2374(10) 0.067(6) Uani 1 1 d G U . . .
H31 H 0.194356 1.106167 0.212849 0.080 Uiso 1 1 calc R . . . .
C32 C 0.1876(7) 1.0047(9) 0.3136(10) 0.079(7) Uani 1 1 d G . . . .
H32 H 0.116335 1.023118 0.340003 0.095 Uiso 1 1 calc R . . . .
C14 C 0.6737(8) 0.2675(9) 1.2984(8) 0.053(5) Uani 1 1 d . U . . .
H14 H 0.721999 0.239461 1.327386 0.063 Uiso 1 1 calc R . . . .
C15 C 0.7050(6) 0.2949(8) 1.2049(8) 0.045(4) Uani 1 1 d G . . . .
H15 H 0.774271 0.285274 1.171363 0.054 Uiso 1 1 calc R . . . .
C16 C 0.6328(8) 0.3368(8) 1.1616(6) 0.051(5) Uani 1 1 d G . . . .
H16 H 0.653731 0.355165 1.099052 0.061 Uiso 1 1 calc R . . . .
C11 C 0.5292(7) 0.3512(8) 1.2118(7) 0.039(4) Uani 1 1 d G . . . .
C12 C 0.4979(6) 0.3238(9) 1.3052(7) 0.051(5) Uani 1 1 d G . . . .
H12 H 0.428646 0.333433 1.338786 0.061 Uiso 1 1 calc R . . . .
C13 C 0.5701(9) 0.2819(9) 1.3486(6) 0.063(6) Uani 1 1 d G . . . .
H13 H 0.549184 0.263541 1.411099 0.075 Uiso 1 1 calc R . . . .
C17 C 0.1263(8) 0.6494(7) 0.7038(6) 0.042(4) Uani 1 1 d . . . . .
C22 C 0.2168(8) 0.6051(6) 0.6340(8) 0.048(5) Uani 1 1 d G . . . .
C21 C 0.2527(7) 0.6535(8) 0.5516(7) 0.045(4) Uani 1 1 d G . . . .
C20 C 0.1980(9) 0.7462(7) 0.5389(6) 0.045(4) Uani 1 1 d G . . . .
C19 C 0.1075(8) 0.7905(6) 0.6087(7) 0.047(4) Uani 1 1 d G . . . .
H19 H 0.070964 0.852483 0.600189 0.056 Uiso 1 1 calc R . . . .
C18 C 0.0717(7) 0.7421(7) 0.6911(6) 0.050(5) Uani 1 1 d G . . . .
H18 H 0.011145 0.771713 0.737735 0.060 Uiso 1 1 calc R . . . .
C26 C 0.1947(17) 0.8737(14) 0.4293(14) 0.056(5) Uani 1 1 d . . . . .
H26 H 0.123684 0.895671 0.457799 0.067 Uiso 1 1 calc R . . . .
C39 C -0.1252(14) 0.6494(11) 0.7879(11) 0.038(4) Uani 1 1 d . . . . .
H39 H -0.058743 0.617039 0.751060 0.046 Uiso 1 1 calc R . . . .
C57 C -0.1383(19) 0.4724(16) 0.6263(17) 0.072(7) Uani 1 1 d . . . . .
H57 H -0.203363 0.513178 0.656210 0.086 Uiso 1 1 calc R . . . .
C43 C -0.6531(7) 0.9595(6) 0.9067(8) 0.040(4) Uani 1 1 d . . . . .
C48 C -0.7134(9) 1.0511(7) 0.9288(8) 0.046(4) Uani 1 1 d G . . . .
H48 H -0.702991 1.081347 0.969315 0.056 Uiso 1 1 calc R . . . .
C47 C -0.7892(8) 1.0975(6) 0.8904(9) 0.044(4) Uani 1 1 d G . . . .
H47 H -0.829561 1.158808 0.905131 0.052 Uiso 1 1 calc R . . . .
C46 C -0.8048(8) 1.0524(8) 0.8298(9) 0.054(5) Uani 1 1 d G . . . .
H46 H -0.855490 1.083418 0.804107 0.065 Uiso 1 1 calc R . . . .
C45 C -0.7445(10) 0.9608(8) 0.8078(8) 0.056(5) Uani 1 1 d G . . . .
H45 H -0.754849 0.930566 0.767265 0.067 Uiso 1 1 calc R . . . .
C44 C -0.6686(8) 0.9144(6) 0.8462(8) 0.047(4) Uani 1 1 d G . . . .
H44 H -0.628278 0.853104 0.831448 0.057 Uiso 1 1 calc R . . . .
C51 C 0.2063(17) 0.2910(13) 0.6341(15) 0.057(5) Uani 1 1 d . . . . .
H51 H 0.214379 0.254070 0.588488 0.069 Uiso 1 1 calc R . . . .
C23 C 0.3471(15) 0.4697(16) 0.5789(14) 0.057(5) Uani 1 1 d . U . . .
H23 H 0.380522 0.407120 0.589055 0.069 Uiso 1 1 calc R . . . .
C24 C 0.3880(15) 0.5090(14) 0.4890(13) 0.051(5) Uani 1 1 d . . . . .
H24 H 0.441498 0.473468 0.440870 0.061 Uiso 1 1 calc R . . . .
C55 C -0.0234(19) 0.3711(19) 0.4989(13) 0.074(7) Uani 1 1 d . . . . .
H55 H -0.010952 0.344093 0.444642 0.089 Uiso 1 1 calc R . . . .
C69 C -0.372(2) 0.869(2) 0.600(2) 0.110(12) Uani 1 1 d . . . . .
N7 N -0.294(2) 0.813(2) 0.5786(19) 0.139(12) Uani 1 1 d . . . . .
C70 C -0.471(2) 0.931(2) 0.628(2) 0.116(12) Uani 1 1 d . . . . .
H70A H -0.485117 0.965820 0.574980 0.174 Uiso 1 1 calc GR . . . .
H70B H -0.478260 0.972390 0.671587 0.174 Uiso 1 1 calc GR . . . .
H70C H -0.518726 0.897118 0.657421 0.174 Uiso 1 1 calc GR . . . .
H8 H -0.013(9) 0.463(9) 0.884(8) 0.01(3) Uiso 1 1 d 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
Gd2 Gd2 3.9104(15) 2_567 ?
Gd2 Gd3 3.5791(11) . ?
Gd2 Gd3 3.8789(11) 2_567 ?
Gd2 O1 2.365(10) . ?
Gd2 O2 2.463(11) . ?
Gd2 O3 2.370(10) . ?
Gd2 O8 2.369(10) 2_567 ?
Gd2 O8 2.416(10) . ?
Gd2 O7 2.338(10) . ?
Gd2 N5 2.563(12) . ?
Gd2 O6 2.341(12) . ?
Gd3 O1 2.372(10) . ?
Gd3 O2 2.395(11) . ?
Gd3 O3 2.424(10) 2_567 ?
Gd3 O8 2.325(11) . ?
Gd3 O5 2.320(11) . ?
Gd3 N3 2.559(14) . ?
Gd3 O4 2.283(11) . ?
Gd3 N1 2.558(12) . ?
O1 C6 1.356(12) . ?
O2 C17 1.380(13) . ?
O3 C33 1.378(11) . ?
O7 C62 1.284(19) . ?
O5 C52 1.29(2) . ?
N5 C38 1.395(14) . ?
N5 C39 1.301(19) . ?
O6 C60 1.29(2) . ?
N3 C22 1.380(16) . ?
N3 C23 1.32(2) . ?
O4 C50 1.28(2) . ?
N1 C5 1.377(15) . ?
N1 C1 1.33(2) . ?
N2 C9 1.462(14) . ?
N2 C10 1.28(2) . ?
C40 C41 1.38(2) . ?
C40 C39 1.40(2) . ?
C59 C60 1.55(3) . ?
C5 C6 1.3900 . ?
C5 C4 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C4 1.3900 . ?
C4 C3 1.462(19) . ?
N4 C20 1.466(16) . ?
N4 C26 1.27(2) . ?
C41 C37 1.437(18) . ?
N6 C42 1.27(2) . ?
N6 C36 1.451(15) . ?
C63 C68 1.3900 . ?
C63 C64 1.3900 . ?
C63 C62 1.506(18) . ?
C68 C67 1.3900 . ?
C67 C66 1.3900 . ?
C66 C65 1.3900 . ?
C65 C64 1.3900 . ?
C62 C61 1.37(2) . ?
C42 C43 1.480(17) . ?
C52 C53 1.50(2) . ?
C52 C51 1.41(3) . ?
C2 C3 1.38(2) . ?
C2 C1 1.39(2) . ?
C10 C11 1.481(17) . ?
C33 C38 1.3900 . ?
C33 C34 1.3900 . ?
C38 C37 1.3900 . ?
C37 C36 1.3900 . ?
C36 C35 1.3900 . ?
C35 C34 1.3900 . ?
C50 C49 1.51(3) . ?
C50 C51 1.40(3) . ?
C61 C60 1.40(2) . ?
C54 C53 1.40(3) . ?
C54 C55 1.41(3) . ?
C53 C58 1.39(3) . ?
C56 C57 1.39(3) . ?
C56 C55 1.37(3) . ?
C58 C57 1.38(3) . ?
C25 C21 1.437(19) . ?
C25 C24 1.38(3) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C27 C26 1.48(2) . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C14 C15 1.3900 . ?
C14 C13 1.3900 . ?
C15 C16 1.3900 . ?
C16 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C17 C22 1.3900 . ?
C17 C18 1.3900 . ?
C22 C21 1.3900 . ?
C21 C20 1.3900 . ?
C20 C19 1.3900 . ?
C19 C18 1.3900 . ?
C43 C48 1.3900 . ?
C43 C44 1.3900 . ?
C48 C47 1.3900 . ?
C47 C46 1.3900 . ?
C46 C45 1.3900 . ?
C45 C44 1.3900 . ?
C23 C24 1.42(3) . ?
C69 N7 1.13(3) . ?
C69 C70 1.38(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd3 Gd2 Gd2 54.71(2) 2_567 2_567 ?
Gd3 Gd2 Gd2 62.20(2) . 2_567 ?
Gd3 Gd2 Gd3 116.91(2) . 2_567 ?
O1 Gd2 Gd2 70.4(3) . 2_567 ?
O1 Gd2 Gd3 41.0(2) . . ?
O1 Gd2 Gd3 111.0(3) . 2_567 ?
O1 Gd2 O2 66.7(4) . . ?
O1 Gd2 O3 147.1(4) . . ?
O1 Gd2 O8 71.1(4) . . ?
O1 Gd2 O8 77.1(4) . 2_567 ?
O1 Gd2 N5 137.3(4) . . ?
O2 Gd2 Gd2 101.0(3) . 2_567 ?
O2 Gd2 Gd3 151.6(3) . 2_567 ?
O2 Gd2 Gd3 41.8(2) . . ?
O2 Gd2 N5 75.3(4) . . ?
O3 Gd2 Gd2 85.1(2) . 2_567 ?
O3 Gd2 Gd3 141.1(3) . . ?
O3 Gd2 Gd3 36.5(2) . 2_567 ?
O3 Gd2 O2 141.9(4) . . ?
O3 Gd2 O8 101.1(4) . . ?
O3 Gd2 N5 66.7(4) . . ?
O8 Gd2 Gd2 34.8(2) . 2_567 ?
O8 Gd2 Gd2 35.6(2) 2_567 2_567 ?
O8 Gd2 Gd3 90.6(3) 2_567 . ?
O8 Gd2 Gd3 83.0(2) . 2_567 ?
O8 Gd2 Gd3 33.9(3) 2_567 2_567 ?
O8 Gd2 Gd3 40.0(3) . . ?
O8 Gd2 O2 69.3(4) . . ?
O8 Gd2 O2 132.4(4) 2_567 . ?
O8 Gd2 O3 70.3(4) 2_567 . ?
O8 Gd2 O8 70.4(4) 2_567 . ?
O8 Gd2 N5 78.0(4) . . ?
O8 Gd2 N5 119.2(4) 2_567 . ?
O7 Gd2 Gd2 111.1(2) . 2_567 ?
O7 Gd2 Gd3 122.2(3) . . ?
O7 Gd2 Gd3 82.6(3) . 2_567 ?
O7 Gd2 O1 81.5(4) . . ?
O7 Gd2 O2 123.3(4) . . ?
O7 Gd2 O3 87.6(4) . . ?
O7 Gd2 O8 141.8(3) . . ?
O7 Gd2 O8 78.0(3) . 2_567 ?
O7 Gd2 N5 138.0(4) . . ?
O7 Gd2 O6 71.8(4) . . ?
N5 Gd2 Gd2 99.6(3) . 2_567 ?
N5 Gd2 Gd3 93.3(3) . 2_567 ?
N5 Gd2 Gd3 97.0(3) . . ?
O6 Gd2 Gd2 174.7(3) . 2_567 ?
O6 Gd2 Gd3 120.5(3) . . ?
O6 Gd2 Gd3 122.4(3) . 2_567 ?
O6 Gd2 O1 114.7(4) . . ?
O6 Gd2 O2 80.5(4) . . ?
O6 Gd2 O3 90.7(4) . . ?
O6 Gd2 O8 144.1(4) . . ?
O6 Gd2 O8 144.9(4) . 2_567 ?
O6 Gd2 N5 75.8(4) . . ?
Gd2 Gd3 Gd2 63.09(2) . 2_567 ?
O1 Gd3 Gd2 40.8(2) . . ?
O1 Gd3 Gd2 71.0(2) . 2_567 ?
O1 Gd3 O2 67.7(3) . . ?
O1 Gd3 O3 79.0(4) . 2_567 ?
O1 Gd3 N3 109.2(4) . . ?
O1 Gd3 N1 65.7(4) . . ?
O2 Gd3 Gd2 103.2(3) . 2_567 ?
O2 Gd3 Gd2 43.3(3) . . ?
O2 Gd3 O3 135.3(3) . 2_567 ?
O2 Gd3 N3 66.8(4) . . ?
O2 Gd3 N1 108.2(4) . . ?
O3 Gd3 Gd2 92.1(2) 2_567 . ?
O3 Gd3 Gd2 35.5(2) 2_567 2_567 ?
O3 Gd3 N3 156.2(4) 2_567 . ?
O3 Gd3 N1 82.4(4) 2_567 . ?
O8 Gd3 Gd2 42.0(2) . . ?
O8 Gd3 Gd2 34.6(3) . 2_567 ?
O8 Gd3 O1 72.6(3) . . ?
O8 Gd3 O2 72.0(4) . . ?
O8 Gd3 O3 70.1(3) . 2_567 ?
O8 Gd3 N3 133.4(4) . . ?
O8 Gd3 N1 133.5(4) . . ?
O5 Gd3 Gd2 99.9(3) . . ?
O5 Gd3 Gd2 93.5(3) . 2_567 ?
O5 Gd3 O1 140.7(3) . . ?
O5 Gd3 O2 82.0(4) . . ?
O5 Gd3 O3 109.5(4) . 2_567 ?
O5 Gd3 O8 74.7(3) . . ?
O5 Gd3 N3 78.9(4) . . ?
O5 Gd3 N1 151.5(4) . . ?
N3 Gd3 Gd2 168.0(3) . 2_567 ?
N3 Gd3 Gd2 108.8(3) . . ?
O4 Gd3 Gd2 170.2(3) . . ?
O4 Gd3 Gd2 108.6(3) . 2_567 ?
O4 Gd3 O1 144.0(4) . . ?
O4 Gd3 O2 141.3(4) . . ?
O4 Gd3 O3 82.3(4) . 2_567 ?
O4 Gd3 O8 128.3(4) . . ?
O4 Gd3 O5 74.7(4) . . ?
O4 Gd3 N3 78.5(5) . . ?
O4 Gd3 N1 81.7(4) . . ?
N1 Gd3 Gd2 105.6(3) . . ?
N1 Gd3 Gd2 109.2(3) . 2_567 ?
N1 Gd3 N3 81.0(4) . . ?
Gd2 O1 Gd3 98.2(4) . . ?
C6 O1 Gd2 141.7(7) . . ?
C6 O1 Gd3 118.3(7) . . ?
Gd3 O2 Gd2 94.9(4) . . ?
C17 O2 Gd2 142.8(8) . . ?
C17 O2 Gd3 119.7(8) . . ?
Gd2 O3 Gd3 108.0(4) . 2_567 ?
C33 O3 Gd2 117.8(7) . . ?
C33 O3 Gd3 127.8(7) . 2_567 ?
Gd2 O8 Gd2 109.6(4) 2_567 . ?
Gd3 O8 Gd2 111.5(4) . 2_567 ?
Gd3 O8 Gd2 98.0(4) . . ?
C62 O7 Gd2 133.3(10) . . ?
C52 O5 Gd3 136.3(11) . . ?
C38 N5 Gd2 112.8(7) . . ?
C39 N5 Gd2 127.9(11) . . ?
C39 N5 C38 118.3(12) . . ?
C60 O6 Gd2 134.2(12) . . ?
C22 N3 Gd3 115.4(9) . . ?
C23 N3 Gd3 128.1(13) . . ?
C23 N3 C22 116.5(15) . . ?
C50 O4 Gd3 134.6(11) . . ?
C5 N1 Gd3 110.8(8) . . ?
C1 N1 Gd3 126.8(11) . . ?
C1 N1 C5 119.7(12) . . ?
C10 N2 C9 119.0(13) . . ?
C41 C40 C39 118.0(16) . . ?
N1 C5 C6 118.7(8) . . ?
N1 C5 C4 121.3(8) . . ?
C6 C5 C4 120.0 . . ?
O1 C6 C5 117.5(7) . . ?
O1 C6 C7 122.4(7) . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 N2 122.2(8) . . ?
C8 C9 C4 120.0 . . ?
C4 C9 N2 117.6(8) . . ?
C5 C4 C3 117.8(10) . . ?
C9 C4 C5 120.0 . . ?
C9 C4 C3 121.8(9) . . ?
C26 N4 C20 120.2(16) . . ?
C40 C41 C37 120.1(13) . . ?
C42 N6 C36 119.2(13) . . ?
C68 C63 C64 120.0 . . ?
C68 C63 C62 119.1(9) . . ?
C64 C63 C62 120.8(9) . . ?
C63 C68 C67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C67 C66 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C64 C63 120.0 . . ?
O7 C62 C63 116.2(13) . . ?
O7 C62 C61 124.8(15) . . ?
C61 C62 C63 118.9(14) . . ?
N6 C42 C43 124.3(14) . . ?
O5 C52 C53 116.2(16) . . ?
O5 C52 C51 122.2(16) . . ?
C51 C52 C53 121.5(16) . . ?
C3 C2 C1 120.0(15) . . ?
N2 C10 C11 121.9(15) . . ?
O3 C33 C38 119.7(7) . . ?
O3 C33 C34 120.2(7) . . ?
C38 C33 C34 120.0 . . ?
C33 C38 N5 117.3(8) . . ?
C37 C38 N5 122.6(8) . . ?
C37 C38 C33 120.0 . . ?
C38 C37 C41 116.6(9) . . ?
C38 C37 C36 120.0 . . ?
C36 C37 C41 123.4(8) . . ?
C37 C36 N6 116.5(8) . . ?
C35 C36 N6 123.5(8) . . ?
C35 C36 C37 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C34 C33 120.0 . . ?
O4 C50 C49 114.9(16) . . ?
O4 C50 C51 126.8(16) . . ?
C51 C50 C49 118.3(16) . . ?
C2 C3 C4 118.0(15) . . ?
C62 C61 C60 123.4(17) . . ?
C53 C54 C55 120.6(19) . . ?
C54 C53 C52 121.5(17) . . ?
C58 C53 C52 118.9(16) . . ?
C58 C53 C54 119.6(17) . . ?
C55 C56 C57 121.4(18) . . ?
O6 C60 C59 116.7(16) . . ?
O6 C60 C61 124.7(17) . . ?
C61 C60 C59 118.5(17) . . ?
C57 C58 C53 120(2) . . ?
C24 C25 C21 120.3(17) . . ?
N1 C1 C2 122.7(15) . . ?
C28 C27 C32 120.0 . . ?
C28 C27 C26 121.5(12) . . ?
C32 C27 C26 118.5(12) . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C31 C32 C27 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C11 C16 C15 120.0 . . ?
C16 C11 C10 121.4(10) . . ?
C16 C11 C12 120.0 . . ?
C12 C11 C10 118.6(10) . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
O2 C17 C22 120.4(8) . . ?
O2 C17 C18 119.5(8) . . ?
C22 C17 C18 120.0 . . ?
N3 C22 C17 117.6(9) . . ?
N3 C22 C21 122.4(9) . . ?
C21 C22 C17 120.0 . . ?
C22 C21 C25 118.3(11) . . ?
C22 C21 C20 120.0 . . ?
C20 C21 C25 121.5(11) . . ?
C21 C20 N4 117.3(10) . . ?
C19 C20 N4 122.0(10) . . ?
C19 C20 C21 120.0 . . ?
C20 C19 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
N4 C26 C27 119.3(18) . . ?
N5 C39 C40 124.4(17) . . ?
C58 C57 C56 120(2) . . ?
C48 C43 C42 119.7(9) . . ?
C48 C43 C44 120.0 . . ?
C44 C43 C42 120.1(9) . . ?
C43 C48 C47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C47 C46 C45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C44 C43 120.0 . . ?
C50 C51 C52 124.4(16) . . ?
N3 C23 C24 127.0(19) . . ?
C25 C24 C23 115.1(18) . . ?
C56 C55 C54 118.2(18) . . ?
N7 C69 C70 175(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd2 O1 C6 C5 -175.5(9) . . . . ?
Gd2 O1 C6 C7 7.8(17) . . . . ?
Gd2 O2 C17 C22 153.1(10) . . . . ?
Gd2 O2 C17 C18 -24.1(17) . . . . ?
Gd2 O3 C33 C38 23.8(10) . . . . ?
Gd2 O3 C33 C34 -160.8(5) . . . . ?
Gd2 O7 C62 C63 -157.0(9) . . . . ?
Gd2 O7 C62 C61 26(3) . . . . ?
Gd2 N5 C38 C33 -12.4(10) . . . . ?
Gd2 N5 C38 C37 166.0(5) . . . . ?
Gd2 N5 C39 C40 -166.8(12) . . . . ?
Gd2 O6 C60 C59 169.0(14) . . . . ?
Gd2 O6 C60 C61 -10(3) . . . . ?
Gd3 O1 C6 C5 24.3(10) . . . . ?
Gd3 O1 C6 C7 -152.5(6) . . . . ?
Gd3 O2 C17 C22 -3.0(12) . . . . ?
Gd3 O2 C17 C18 179.8(6) . . . . ?
Gd3 O3 C33 C38 -124.7(7) 2_567 . . . ?
Gd3 O3 C33 C34 50.8(11) 2_567 . . . ?
Gd3 O5 C52 C53 -170.5(10) . . . . ?
Gd3 O5 C52 C51 12(3) . . . . ?
Gd3 N3 C22 C17 -3.4(13) . . . . ?
Gd3 N3 C22 C21 178.1(6) . . . . ?
Gd3 N3 C23 C24 177.2(14) . . . . ?
Gd3 O4 C50 C49 -176.4(15) . . . . ?
Gd3 O4 C50 C51 5(3) . . . . ?
Gd3 N1 C5 C6 -22.3(11) . . . . ?
Gd3 N1 C5 C4 155.4(5) . . . . ?
Gd3 N1 C1 C2 -157.9(13) . . . . ?
O1 C6 C7 C8 176.6(10) . . . . ?
O2 C17 C22 N3 4.3(13) . . . . ?
O2 C17 C22 C21 -177.1(11) . . . . ?
O2 C17 C18 C19 177.2(11) . . . . ?
O3 C33 C38 N5 -6.2(11) . . . . ?
O3 C33 C38 C37 175.4(10) . . . . ?
O3 C33 C34 C35 -175.4(10) . . . . ?
O7 C62 C61 C60 3(3) . . . . ?
O5 C52 C53 C54 168.4(17) . . . . ?
O5 C52 C53 C58 -14(2) . . . . ?
O5 C52 C51 C50 -3(3) . . . . ?
N5 C38 C37 C41 3.7(12) . . . . ?
N5 C38 C37 C36 -178.3(11) . . . . ?
N3 C22 C21 C25 2.8(14) . . . . ?
N3 C22 C21 C20 178.5(13) . . . . ?
N3 C23 C24 C25 5(3) . . . . ?
O4 C50 C51 C52 -6(3) . . . . ?
N1 C5 C6 O1 0.9(12) . . . . ?
N1 C5 C6 C7 177.7(11) . . . . ?
N1 C5 C4 C9 -177.6(12) . . . . ?
N1 C5 C4 C3 9.0(14) . . . . ?
N2 C9 C4 C5 174.3(11) . . . . ?
N2 C9 C4 C3 -12.6(14) . . . . ?
N2 C10 C11 C16 8.2(19) . . . . ?
N2 C10 C11 C12 -170.8(12) . . . . ?
C40 C41 C37 C38 -1.5(18) . . . . ?
C40 C41 C37 C36 -179.4(12) . . . . ?
C5 N1 C1 C2 2(2) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C4 C3 C2 -5(2) . . . . ?
C6 C5 C4 C9 0.0 . . . . ?
C6 C5 C4 C3 -173.4(12) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 N2 -174.0(11) . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C8 C9 C4 C5 0.0 . . . . ?
C8 C9 C4 C3 173.2(13) . . . . ?
C9 N2 C10 C11 179.3(12) . . . . ?
C9 C4 C3 C2 -178.7(13) . . . . ?
C4 C5 C6 O1 -176.8(10) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
N4 C20 C19 C18 -169.9(12) . . . . ?
C41 C40 C39 N5 1(3) . . . . ?
C41 C37 C36 N6 -0.8(13) . . . . ?
C41 C37 C36 C35 177.9(11) . . . . ?
N6 C42 C43 C48 -168.4(13) . . . . ?
N6 C42 C43 C44 7.0(19) . . . . ?
N6 C36 C35 C34 178.6(11) . . . . ?
C63 C68 C67 C66 0.0 . . . . ?
C63 C62 C61 C60 -174.5(16) . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
C68 C63 C62 O7 -32.8(17) . . . . ?
C68 C63 C62 C61 144.6(14) . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
C64 C63 C62 O7 146.0(12) . . . . ?
C64 C63 C62 C61 -36.6(19) . . . . ?
C62 C63 C68 C67 178.8(12) . . . . ?
C62 C63 C64 C65 -178.8(12) . . . . ?
C62 C61 C60 O6 -11(3) . . . . ?
C62 C61 C60 C59 170.8(19) . . . . ?
C42 N6 C36 C37 -145.0(12) . . . . ?
C42 N6 C36 C35 36.4(17) . . . . ?
C42 C43 C48 C47 175.4(12) . . . . ?
C42 C43 C44 C45 -175.3(12) . . . . ?
C52 C53 C58 C57 179(2) . . . . ?
C10 N2 C9 C8 24.4(17) . . . . ?
C10 N2 C9 C4 -149.7(12) . . . . ?
C10 C11 C12 C13 179.0(12) . . . . ?
C33 C38 C37 C41 -178.0(11) . . . . ?
C33 C38 C37 C36 0.0 . . . . ?
C38 N5 C39 C40 1(2) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C38 C37 C36 N6 -178.7(10) . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C36 N6 C42 C43 -179.3(12) . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C34 C33 C38 N5 178.4(10) . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C3 C2 C1 N1 2(3) . . . . ?
C49 C50 C51 C52 176(2) . . . . ?
C54 C53 C58 C57 -3(3) . . . . ?
C53 C52 C51 C50 180.0(18) . . . . ?
C53 C54 C55 C56 0(4) . . . . ?
C53 C58 C57 C56 0(4) . . . . ?
C25 C21 C20 N4 -14.1(15) . . . . ?
C25 C21 C20 C19 175.5(14) . . . . ?
C1 N1 C5 C6 175.2(12) . . . . ?
C1 N1 C5 C4 -7.2(18) . . . . ?
C1 C2 C3 C4 0(3) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C28 C27 C26 N4 -5(2) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C32 C27 C26 N4 172.8(15) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C15 C16 C11 C10 -179.0(12) . . . . ?
C15 C16 C11 C12 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C17 C22 C21 C25 -175.7(13) . . . . ?
C17 C22 C21 C20 0.0 . . . . ?
C22 N3 C23 C24 0(3) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C22 C21 C20 N4 170.4(11) . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C25 C24 C23 -7(3) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 N4 C26 C27 176.4(14) . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C18 C17 C22 N3 -178.6(12) . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C26 N4 C20 C21 163.1(14) . . . . ?
C26 N4 C20 C19 -27(2) . . . . ?
C26 C27 C28 C29 177.5(15) . . . . ?
C26 C27 C32 C31 -177.6(14) . . . . ?
C39 N5 C38 C33 178.3(11) . . . . ?
C39 N5 C38 C37 -3.4(17) . . . . ?
C39 C40 C41 C37 -1(2) . . . . ?
C57 C56 C55 C54 -3(4) . . . . ?
C43 C48 C47 C46 0.0 . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C51 C52 C53 C54 -14(3) . . . . ?
C51 C52 C53 C58 164(2) . . . . ?
C23 N3 C22 C17 173.8(13) . . . . ?
C23 N3 C22 C21 -4.7(19) . . . . ?
C24 C25 C21 C22 3(2) . . . . ?
C24 C25 C21 C20 -172.1(14) . . . . ?
C55 C54 C53 C52 -179(2) . . . . ?
C55 C54 C53 C58 3(3) . . . . ?
C55 C56 C57 C58 3(4) . . . . ?

_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_mo_1122_2_0m
_database_code_depnum_ccdc_archive 'CCDC 1871769'
loop_
_audit_author_name
_audit_author_address
fang
;Hebei Normal University of Science & Technology
China
;
_audit_update_record             
;
2018-10-07 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;
_audit_creation_date             2017-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C136 H104 N12 O16 Tb4, 2(C2 H3 N)'
_chemical_formula_sum            'C140 H110 N14 O16 Tb4'
_chemical_formula_weight         2880.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.9151(7)
_cell_length_b                   15.4503(8)
_cell_length_c                   15.5107(8)
_cell_angle_alpha                80.272(3)
_cell_angle_beta                 67.467(3)
_cell_angle_gamma                68.699(2)
_cell_volume                     3074.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8082
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.521
_exptl_absorpt_coefficient_mu    2.345
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0751 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.8229.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50754
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         2.430
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7995
_reflns_number_total             12629
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         12629
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.011
_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)+(0.0380P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0982
_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
2. Restrained distances
 H4-O4
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C48(H48), C46(H46), C25(H25), C26(H26), C60(H60), C42(H42), C47(H47),
 C51(H51), C41(H41), C23(H23), C49(H49), C30(H30), C32(H32), C18(H18), C63(H63),
  C56(H56), C15(H15), C17(H17), C31(H31), C34(H34), C52(H52), C21(H21),
 C37(H37), C33(H33), C61(H61), C39(H39), C16(H16), C59(H59), C53(H53), C10(H10),
  C14(H14), C9(H9), C50(H50), C36(H36), C19(H19), C66(H66), C35(H35), C62(H62),
 C1(H1), C4(H4A), C3(H3), C7(H7), C20(H20), C2(H2), C5(H5)
4.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C)
;
_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 0.48997(2) 0.12746(2) 0.45319(2) 0.02536(9) Uani 1 1 d . . . . .
Tb3 Tb 0.31345(2) 0.05704(2) 0.69090(2) 0.02686(9) Uani 1 1 d . . . . .
O6 O 0.4606(3) 0.2836(3) 0.4005(3) 0.0364(11) Uani 1 1 d . . . . .
O2 O 0.3360(3) -0.0384(3) 0.5744(3) 0.0284(9) Uani 1 1 d . . . . .
O8 O 0.4032(3) 0.0803(3) 0.7747(3) 0.0377(11) Uani 1 1 d . . . . .
O5 O 0.5218(3) 0.2061(3) 0.5484(3) 0.0314(10) Uani 1 1 d . . . . .
O4 O 0.5179(3) -0.0257(3) 0.4133(3) 0.0248(9) Uani 1 1 d D . . . .
N6 N 0.3571(3) 0.1592(3) 0.3761(3) 0.0255(11) Uani 1 1 d . . . . .
O1 O 0.5942(3) 0.1017(3) 0.2864(3) 0.0280(9) Uani 1 1 d . . . . .
O7 O 0.2062(3) 0.1887(3) 0.7750(3) 0.0376(11) Uani 1 1 d . . . . .
N4 N 0.1473(3) 0.0651(3) 0.6752(3) 0.0281(11) Uani 1 1 d . . . . .
C28 C 0.1631(4) 0.0426(4) 0.5878(4) 0.0276(14) Uani 1 1 d . . . . .
N5 N 0.0016(3) 0.3358(3) 0.4143(4) 0.0325(12) Uani 1 1 d . . . . .
O3 O 0.3183(3) 0.1667(3) 0.5595(3) 0.0261(9) Uani 1 1 d . . . . .
N3 N 0.0272(4) 0.0885(3) 0.4199(4) 0.0307(12) Uani 1 1 d . . . . .
C13 C 0.7534(5) 0.1543(5) 0.0483(5) 0.0408(17) Uani 1 1 d . . . . .
C48 C 0.3757(4) 0.1484(4) 0.2872(4) 0.0297(14) Uani 1 1 d . . . . .
H48 H 0.443370 0.114553 0.249340 0.036 Uiso 1 1 calc R . . . .
C46 C 0.2022(4) 0.2342(4) 0.3004(4) 0.0295(14) Uani 1 1 d . . . . .
H46 H 0.150465 0.261455 0.273310 0.035 Uiso 1 1 calc R . . . .
C44 C 0.2594(4) 0.2053(4) 0.4302(4) 0.0254(13) Uani 1 1 d . . . . .
C25 C 0.2040(4) -0.0070(4) 0.4081(4) 0.0271(14) Uani 1 1 d . . . . .
H25 H 0.218706 -0.025434 0.347373 0.032 Uiso 1 1 calc R . . . .
C54 C 0.6064(4) 0.2810(4) 0.5989(5) 0.0326(15) Uani 1 1 d . . . . .
C26 C 0.2820(4) -0.0384(4) 0.4474(4) 0.0277(14) Uani 1 1 d . . . . .
H26 H 0.347746 -0.078710 0.412897 0.033 Uiso 1 1 calc R . . . .
C12 C 0.7160(5) 0.1037(5) 0.1347(5) 0.0394(17) Uani 1 1 d . . . . .
C57 C 0.4938(5) 0.3465(5) 0.4063(5) 0.0419(17) Uani 1 1 d . . . . .
C60 C 0.6353(6) 0.0304(6) 0.8770(6) 0.068(3) Uani 1 1 d . . . . .
H60 H 0.701647 -0.011833 0.846721 0.082 Uiso 1 1 calc R . . . .
N2 N 0.7657(4) 0.0131(4) 0.1498(4) 0.0357(13) Uani 1 1 d . . . . .
C42 C 0.1444(4) 0.2624(4) 0.5829(4) 0.0323(15) Uani 1 1 d . . . . .
H42 H 0.131097 0.269800 0.646700 0.039 Uiso 1 1 calc R . . . .
N1 N 0.7472(5) 0.2958(5) -0.0424(4) 0.0590(18) Uani 1 1 d . . . . .
C43 C 0.2412(4) 0.2110(4) 0.5274(4) 0.0271(14) Uani 1 1 d . . . . .
C47 C 0.2989(4) 0.1853(4) 0.2468(4) 0.0345(15) Uani 1 1 d . . . . .
H47 H 0.314567 0.176179 0.182870 0.041 Uiso 1 1 calc R . . . .
C29 C 0.0830(4) 0.0700(4) 0.5503(4) 0.0258(13) Uani 1 1 d . . . . .
C45 C 0.1784(4) 0.2446(4) 0.3948(4) 0.0260(13) Uani 1 1 d . . . . .
C51 C 0.6985(5) 0.2901(5) 0.7213(6) 0.0504(19) Uani 1 1 d . . . . .
H51 H 0.729739 0.293745 0.763069 0.060 Uiso 1 1 calc R . . . .
C41 C 0.0645(4) 0.3042(4) 0.5459(4) 0.0304(14) Uani 1 1 d . . . . .
H41 H -0.001572 0.338577 0.586025 0.036 Uiso 1 1 calc R . . . .
C27 C 0.2653(4) -0.0123(4) 0.5342(4) 0.0274(14) Uani 1 1 d . . . . .
C23 C 0.0505(5) 0.1072(4) 0.3317(5) 0.0340(15) Uani 1 1 d . . . . .
H23 H 0.120857 0.094143 0.293389 0.041 Uiso 1 1 calc R . . . .
C24 C 0.1073(4) 0.0498(4) 0.4562(4) 0.0282(14) Uani 1 1 d . . . . .
C49 C 0.5725(5) 0.2506(5) 0.6907(5) 0.0451(18) Uani 1 1 d . . . . .
H49 H 0.517371 0.226219 0.712131 0.054 Uiso 1 1 calc R . . . .
C30 C -0.0165(4) 0.1184(4) 0.6097(4) 0.0318(15) Uani 1 1 d . . . . .
H30 H -0.072368 0.138639 0.587685 0.038 Uiso 1 1 calc R . . . .
C32 C 0.0519(4) 0.1108(4) 0.7270(4) 0.0362(16) Uani 1 1 d . . . . .
H32 H 0.040238 0.127389 0.787548 0.043 Uiso 1 1 calc R . . . .
C18 C -0.0701(6) 0.2176(6) 0.1508(6) 0.060(2) Uani 1 1 d . . . . .
H18 H -0.049403 0.237090 0.086836 0.072 Uiso 1 1 calc R . . . .
C63 C 0.4436(6) 0.1545(6) 0.9622(5) 0.064(2) Uani 1 1 d . . . . .
H63 H 0.377791 0.197682 0.991823 0.077 Uiso 1 1 calc R . . . .
C56 C 0.5437(5) 0.3438(4) 0.4660(5) 0.0394(16) Uani 1 1 d . . . . .
H56 H 0.570447 0.392379 0.460846 0.047 Uiso 1 1 calc R . . . .
C15 C 0.8890(5) 0.0119(6) -0.0096(5) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.946034 -0.023708 -0.058199 0.061 Uiso 1 1 calc R . . . .
C11 C 0.6260(5) 0.1472(5) 0.2083(5) 0.0368(16) Uani 1 1 d . . . . .
C17 C 0.0021(5) 0.1748(5) 0.1941(5) 0.0502(19) Uani 1 1 d . . . . .
H17 H 0.072978 0.163613 0.158791 0.060 Uiso 1 1 calc R . . . .
C31 C -0.0327(4) 0.1362(4) 0.6984(5) 0.0359(16) Uani 1 1 d . . . . .
H31 H -0.100093 0.165226 0.740101 0.043 Uiso 1 1 calc R . . . .
C34 C -0.2881(5) 0.5978(5) 0.3901(5) 0.0436(18) Uani 1 1 d . . . . .
H34 H -0.327700 0.660942 0.404271 0.052 Uiso 1 1 calc R . . . .
C52 C 0.7333(5) 0.3193(5) 0.6297(6) 0.054(2) Uani 1 1 d . . . . .
H52 H 0.789260 0.342590 0.607836 0.065 Uiso 1 1 calc R . . . .
C21 C -0.1310(5) 0.1633(4) 0.3381(5) 0.0383(16) Uani 1 1 d . . . . .
H21 H -0.152752 0.144780 0.402306 0.046 Uiso 1 1 calc R . . . .
C67 C 0.2128(5) 0.2351(5) 0.8316(5) 0.0397(17) Uani 1 1 d . . . . .
C40 C 0.0791(4) 0.2969(4) 0.4548(4) 0.0287(14) Uani 1 1 d . . . . .
C37 C -0.1665(5) 0.4136(5) 0.3447(5) 0.0414(17) Uani 1 1 d . . . . .
H37 H -0.125542 0.351081 0.328739 0.050 Uiso 1 1 calc R . . . .
C58 C 0.4715(7) 0.4347(5) 0.3447(6) 0.068(2) Uani 1 1 d . . . . .
H58A H 0.511275 0.419863 0.278978 0.101 Uiso 1 1 calc GR . . . .
H58B H 0.491002 0.481744 0.361751 0.101 Uiso 1 1 calc GR . . . .
H58C H 0.398052 0.458758 0.354062 0.101 Uiso 1 1 calc GR . . . .
C33 C -0.2126(5) 0.5490(4) 0.4288(5) 0.0380(16) Uani 1 1 d . . . . .
H33 H -0.203516 0.578456 0.472350 0.046 Uiso 1 1 calc R . . . .
C61 C 0.6155(7) 0.0689(6) 0.9580(6) 0.068(3) Uani 1 1 d . . . . .
H61 H 0.667212 0.051444 0.985049 0.082 Uiso 1 1 calc R . . . .
C39 C -0.0678(4) 0.4144(4) 0.4421(4) 0.0333(15) Uani 1 1 d . . . . .
H39 H -0.064959 0.444969 0.488694 0.040 Uiso 1 1 calc R . . . .
C55 C 0.5565(4) 0.2740(4) 0.5327(4) 0.0323(15) Uani 1 1 d . . . . .
C16 C 0.8494(5) -0.0291(6) 0.0776(5) 0.059(2) Uani 1 1 d . . . . .
H16 H 0.884877 -0.092794 0.087126 0.071 Uiso 1 1 calc R . . . .
C59 C 0.5593(6) 0.0524(5) 0.8383(6) 0.055(2) Uani 1 1 d . . . . .
H59 H 0.574084 0.025327 0.781714 0.067 Uiso 1 1 calc R . . . .
C22 C -0.0279(5) 0.1481(4) 0.2884(5) 0.0370(16) Uani 1 1 d . . . . .
C53 C 0.6872(5) 0.3150(5) 0.5691(5) 0.0492(19) Uani 1 1 d . . . . .
H53 H 0.711649 0.335818 0.505910 0.059 Uiso 1 1 calc R . . . .
C10 C 0.5735(5) 0.2404(5) 0.1903(5) 0.0379(16) Uani 1 1 d . . . . .
H10 H 0.510235 0.271018 0.236688 0.046 Uiso 1 1 calc R . . . .
C14 C 0.8433(5) 0.1043(5) -0.0226(5) 0.0500(19) Uani 1 1 d . . . . .
H14 H 0.871527 0.135467 -0.079288 0.060 Uiso 1 1 calc R . . . .
C9 C 0.6085(6) 0.2904(5) 0.1088(5) 0.0481(19) Uani 1 1 d . . . . .
H9 H 0.570113 0.353611 0.101362 0.058 Uiso 1 1 calc R . . . .
C50 C 0.6178(6) 0.2552(6) 0.7525(5) 0.056(2) Uani 1 1 d . . . . .
H50 H 0.593472 0.234516 0.815786 0.067 Uiso 1 1 calc R . . . .
C38 C -0.1505(4) 0.4583(4) 0.4051(5) 0.0361(16) Uani 1 1 d . . . . .
C36 C -0.2432(5) 0.4616(5) 0.3078(5) 0.052(2) Uani 1 1 d . . . . .
H36 H -0.254181 0.431450 0.266006 0.063 Uiso 1 1 calc R . . . .
C68 C 0.1213(6) 0.3234(5) 0.8645(6) 0.065(3) Uani 1 1 d . . . . .
H68A H 0.114695 0.365174 0.810591 0.097 Uiso 1 1 calc GR . . . .
H68B H 0.131946 0.354554 0.908034 0.097 Uiso 1 1 calc GR . . . .
H68C H 0.058399 0.307095 0.896102 0.097 Uiso 1 1 calc GR . . . .
C19 C -0.1702(6) 0.2309(5) 0.2015(6) 0.059(2) Uani 1 1 d . . . . .
H19 H -0.219638 0.258684 0.171957 0.071 Uiso 1 1 calc R . . . .
C64 C 0.4628(5) 0.1131(5) 0.8814(5) 0.0414(17) Uani 1 1 d . . . . .
C66 C 0.2918(6) 0.2096(5) 0.8665(5) 0.051(2) Uani 1 1 d . . . . .
H66 H 0.283748 0.246633 0.913785 0.061 Uiso 1 1 calc R . . . .
C35 C -0.3039(5) 0.5521(5) 0.3307(5) 0.050(2) Uani 1 1 d . . . . .
H35 H -0.356703 0.583154 0.305504 0.061 Uiso 1 1 calc R . . . .
C8 C 0.6994(6) 0.2483(5) 0.0382(5) 0.0500(19) Uani 1 1 d . . . . .
C6 C 0.7467(7) 0.4266(5) -0.1511(5) 0.057(2) Uani 1 1 d . . . . .
C65 C 0.3821(5) 0.1343(5) 0.8384(4) 0.0382(16) Uani 1 1 d . . . . .
C62 C 0.5215(6) 0.1326(7) 1.0007(6) 0.070(3) Uani 1 1 d . . . . .
H62 H 0.508929 0.161743 1.055447 0.084 Uiso 1 1 calc R . . . .
C1 C 0.8546(6) 0.4003(6) -0.1906(6) 0.062(2) Uani 1 1 d . . . . .
H1 H 0.897148 0.348020 -0.166524 0.074 Uiso 1 1 calc R . . . .
C4 C 0.7328(7) 0.5549(6) -0.2626(7) 0.075(3) Uani 1 1 d . . . . .
H4A H 0.692258 0.608084 -0.287639 0.090 Uiso 1 1 calc R . . . .
C3 C 0.8371(7) 0.5263(6) -0.3005(6) 0.070(3) Uani 1 1 d . . . . .
H3 H 0.868723 0.559549 -0.353741 0.084 Uiso 1 1 calc R . . . .
C7 C 0.6961(7) 0.3746(6) -0.0716(6) 0.063(2) Uani 1 1 d . . . . .
H7 H 0.623952 0.399284 -0.040504 0.075 Uiso 1 1 calc R . . . .
C20 C -0.2028(6) 0.2052(5) 0.2953(6) 0.051(2) Uani 1 1 d . . . . .
H20 H -0.273849 0.216217 0.329856 0.061 Uiso 1 1 calc R . . . .
C2 C 0.8964(7) 0.4540(6) -0.2661(6) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.968951 0.438550 -0.293658 0.085 Uiso 1 1 calc R . . . .
C5 C 0.6867(7) 0.5044(6) -0.1862(7) 0.082(3) Uani 1 1 d . . . . .
H5 H 0.613949 0.523404 -0.158097 0.099 Uiso 1 1 calc R . . . .
C70 C 0.1248(9) 0.3705(9) 0.1021(7) 0.111(4) Uani 1 1 d . . . . .
N7 N 0.2057(9) 0.3169(9) 0.0805(7) 0.161(5) Uani 1 1 d . U . . .
C69 C 0.0265(9) 0.4307(8) 0.1314(10) 0.152(6) Uani 1 1 d . . . . .
H69A H -0.012432 0.419163 0.098567 0.229 Uiso 1 1 calc GR . . . .
H69B H 0.027422 0.494728 0.117704 0.229 Uiso 1 1 calc GR . . . .
H69C H -0.005986 0.421408 0.198767 0.229 Uiso 1 1 calc GR . . . .
H4 H 0.489(4) -0.036(4) 0.382(4) 0.05(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb2 Tb2 3.9056(6) 2_656 ?
Tb2 Tb3 3.5743(4) 2_656 ?
Tb2 Tb3 3.8724(5) . ?
Tb2 O6 2.349(4) . ?
Tb2 O2 2.359(3) 2_656 ?
Tb2 O5 2.334(4) . ?
Tb2 O4 2.371(4) 2_656 ?
Tb2 O4 2.395(4) . ?
Tb2 N6 2.552(4) . ?
Tb2 O1 2.466(4) . ?
Tb2 O3 2.370(4) . ?
Tb3 O2 2.372(4) . ?
Tb3 O8 2.335(4) . ?
Tb3 O4 2.332(4) 2_656 ?
Tb3 O1 2.380(4) 2_656 ?
Tb3 O7 2.309(4) . ?
Tb3 N4 2.539(5) . ?
Tb3 O3 2.416(4) . ?
Tb3 N2 2.542(5) 2_656 ?
O6 C57 1.270(8) . ?
O2 C27 1.332(6) . ?
O8 C65 1.272(7) . ?
O5 C55 1.280(7) . ?
N6 C48 1.325(7) . ?
N6 C44 1.358(7) . ?
O1 C11 1.304(7) . ?
O7 C67 1.275(7) . ?
N4 C28 1.369(7) . ?
N4 C32 1.324(7) . ?
C28 C29 1.422(7) . ?
C28 C27 1.436(8) . ?
N5 C40 1.421(7) . ?
N5 C39 1.286(7) . ?
O3 C43 1.339(6) . ?
N3 C23 1.285(8) . ?
N3 C24 1.408(7) . ?
C13 C12 1.451(9) . ?
C13 C14 1.417(9) . ?
C13 C8 1.398(9) . ?
C48 C47 1.410(8) . ?
C46 C47 1.358(8) . ?
C46 C45 1.391(8) . ?
C44 C43 1.438(8) . ?
C44 C45 1.412(7) . ?
C25 C26 1.411(7) . ?
C25 C24 1.373(8) . ?
C54 C49 1.378(9) . ?
C54 C55 1.517(8) . ?
C54 C53 1.374(9) . ?
C26 C27 1.376(8) . ?
C12 N2 1.354(8) . ?
C12 C11 1.409(9) . ?
C57 C56 1.381(8) . ?
C57 C58 1.535(9) . ?
C60 C61 1.365(11) . ?
C60 C59 1.391(9) . ?
N2 C16 1.349(8) . ?
C42 C43 1.379(8) . ?
C42 C41 1.416(8) . ?
N1 C8 1.413(9) . ?
N1 C7 1.293(9) . ?
C29 C24 1.424(8) . ?
C29 C30 1.410(8) . ?
C45 C40 1.429(8) . ?
C51 C52 1.371(10) . ?
C51 C50 1.381(10) . ?
C41 C40 1.362(8) . ?
C23 C22 1.463(8) . ?
C49 C50 1.391(9) . ?
C30 C31 1.361(8) . ?
C32 C31 1.397(8) . ?
C18 C17 1.391(9) . ?
C18 C19 1.349(11) . ?
C63 C64 1.388(9) . ?
C63 C62 1.415(10) . ?
C56 C55 1.376(9) . ?
C15 C16 1.396(10) . ?
C15 C14 1.359(10) . ?
C11 C10 1.406(9) . ?
C17 C22 1.393(9) . ?
C34 C33 1.394(8) . ?
C34 C35 1.382(9) . ?
C52 C53 1.382(9) . ?
C21 C22 1.380(9) . ?
C21 C20 1.379(8) . ?
C67 C68 1.528(8) . ?
C67 C66 1.385(9) . ?
C37 C38 1.386(9) . ?
C37 C36 1.389(8) . ?
C33 C38 1.388(8) . ?
C61 C62 1.371(11) . ?
C39 C38 1.454(8) . ?
C59 C64 1.375(9) . ?
C10 C9 1.386(9) . ?
C9 C8 1.386(10) . ?
C36 C35 1.379(9) . ?
C19 C20 1.383(11) . ?
C64 C65 1.501(8) . ?
C66 C65 1.394(9) . ?
C6 C1 1.408(11) . ?
C6 C7 1.458(10) . ?
C6 C5 1.383(11) . ?
C1 C2 1.393(11) . ?
C4 C3 1.360(11) . ?
C4 C5 1.392(11) . ?
C3 C2 1.325(11) . ?
C70 N7 1.146(12) . ?
C70 C69 1.364(13) . ?

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
Tb3 Tb2 Tb2 54.712(9) . 2_656 ?
Tb3 Tb2 Tb2 62.172(9) 2_656 2_656 ?
Tb3 Tb2 Tb3 116.884(10) 2_656 . ?
O6 Tb2 Tb2 174.35(11) . 2_656 ?
O6 Tb2 Tb3 121.37(11) . 2_656 ?
O6 Tb2 Tb3 121.55(11) . . ?
O6 Tb2 O2 114.97(14) . 2_656 ?
O6 Tb2 O4 144.74(14) . . ?
O6 Tb2 O4 144.54(14) . 2_656 ?
O6 Tb2 N6 75.70(15) . . ?
O6 Tb2 O1 81.59(14) . . ?
O6 Tb2 O3 89.91(14) . . ?
O2 Tb2 Tb2 70.65(10) 2_656 2_656 ?
O2 Tb2 Tb3 111.20(10) 2_656 . ?
O2 Tb2 Tb3 41.08(9) 2_656 2_656 ?
O2 Tb2 O4 71.51(13) 2_656 . ?
O2 Tb2 O4 76.97(13) 2_656 2_656 ?
O2 Tb2 N6 138.03(14) 2_656 . ?
O2 Tb2 O1 66.31(13) 2_656 . ?
O2 Tb2 O3 147.21(13) 2_656 . ?
O5 Tb2 Tb2 111.20(10) . 2_656 ?
O5 Tb2 Tb3 122.54(10) . 2_656 ?
O5 Tb2 Tb3 82.43(10) . . ?
O5 Tb2 O6 71.12(14) . . ?
O5 Tb2 O2 81.66(13) . 2_656 ?
O5 Tb2 O4 78.39(14) . 2_656 ?
O5 Tb2 O4 142.08(13) . . ?
O5 Tb2 N6 137.15(14) . . ?
O5 Tb2 O1 123.42(14) . . ?
O5 Tb2 O3 87.19(13) . . ?
O4 Tb2 Tb2 34.76(9) . 2_656 ?
O4 Tb2 Tb2 35.17(9) 2_656 2_656 ?
O4 Tb2 Tb3 90.13(9) 2_656 2_656 ?
O4 Tb2 Tb3 34.26(9) 2_656 . ?
O4 Tb2 Tb3 40.23(9) . 2_656 ?
O4 Tb2 Tb3 82.88(10) . . ?
O4 Tb2 O4 69.93(15) 2_656 . ?
O4 Tb2 N6 78.30(13) . . ?
O4 Tb2 N6 119.01(14) 2_656 . ?
O4 Tb2 O1 131.65(13) 2_656 . ?
O4 Tb2 O1 69.31(13) . . ?
N6 Tb2 Tb2 99.78(11) . 2_656 ?
N6 Tb2 Tb3 92.77(11) . . ?
N6 Tb2 Tb3 97.66(10) . 2_656 ?
O1 Tb2 Tb2 100.77(9) . 2_656 ?
O1 Tb2 Tb3 41.54(9) . 2_656 ?
O1 Tb2 Tb3 151.55(9) . . ?
O1 Tb2 N6 76.21(13) . . ?
O3 Tb2 Tb2 85.12(9) . 2_656 ?
O3 Tb2 Tb3 36.38(9) . . ?
O3 Tb2 Tb3 141.19(9) . 2_656 ?
O3 Tb2 O4 100.96(13) . . ?
O3 Tb2 O4 70.59(12) . 2_656 ?
O3 Tb2 N6 66.19(13) . . ?
O3 Tb2 O1 142.39(12) . . ?
Tb2 Tb3 Tb2 63.117(10) 2_656 . ?
O2 Tb3 Tb2 40.81(8) . 2_656 ?
O2 Tb3 Tb2 71.24(10) . . ?
O2 Tb3 O1 67.52(13) . 2_656 ?
O2 Tb3 N4 65.76(14) . . ?
O2 Tb3 O3 79.40(13) . . ?
O2 Tb3 N2 108.50(16) . 2_656 ?
O8 Tb3 Tb2 93.62(11) . . ?
O8 Tb3 Tb2 100.04(10) . 2_656 ?
O8 Tb3 O2 140.84(13) . . ?
O8 Tb3 O1 82.16(14) . 2_656 ?
O8 Tb3 N4 151.29(15) . . ?
O8 Tb3 O3 109.37(14) . . ?
O8 Tb3 N2 78.79(16) . 2_656 ?
O4 Tb3 Tb2 41.55(10) 2_656 2_656 ?
O4 Tb3 Tb2 34.90(9) 2_656 . ?
O4 Tb3 O2 72.39(13) 2_656 . ?
O4 Tb3 O8 75.05(14) 2_656 . ?
O4 Tb3 O1 71.86(14) 2_656 2_656 ?
O4 Tb3 N4 133.38(14) 2_656 . ?
O4 Tb3 O3 70.43(12) 2_656 . ?
O4 Tb3 N2 132.62(15) 2_656 2_656 ?
O1 Tb3 Tb2 43.42(9) 2_656 2_656 ?
O1 Tb3 Tb2 103.42(10) 2_656 . ?
O1 Tb3 N4 108.24(14) 2_656 . ?
O1 Tb3 O3 135.62(13) 2_656 . ?
O1 Tb3 N2 65.93(15) 2_656 2_656 ?
O7 Tb3 Tb2 170.58(11) . 2_656 ?
O7 Tb3 Tb2 109.23(11) . . ?
O7 Tb3 O2 144.48(13) . . ?
O7 Tb3 O8 74.27(14) . . ?
O7 Tb3 O4 129.03(15) . 2_656 ?
O7 Tb3 O1 140.48(14) . 2_656 ?
O7 Tb3 N4 81.63(15) . . ?
O7 Tb3 O3 82.79(14) . . ?
O7 Tb3 N2 78.51(17) . 2_656 ?
N4 Tb3 Tb2 109.11(11) . . ?
N4 Tb3 Tb2 105.74(11) . 2_656 ?
N4 Tb3 N2 81.35(16) . 2_656 ?
O3 Tb3 Tb2 92.27(9) . 2_656 ?
O3 Tb3 Tb2 35.59(8) . . ?
O3 Tb3 N4 82.31(14) . . ?
O3 Tb3 N2 156.71(14) . 2_656 ?
N2 Tb3 Tb2 108.08(12) 2_656 2_656 ?
N2 Tb3 Tb2 167.48(11) 2_656 . ?
C57 O6 Tb2 133.8(4) . . ?
Tb2 O2 Tb3 98.11(13) 2_656 . ?
C27 O2 Tb2 141.2(3) . 2_656 ?
C27 O2 Tb3 117.8(3) . . ?
C65 O8 Tb3 135.5(4) . . ?
C55 O5 Tb2 132.8(4) . . ?
Tb2 O4 Tb2 110.06(15) 2_656 . ?
Tb3 O4 Tb2 98.22(15) 2_656 . ?
Tb3 O4 Tb2 110.85(15) 2_656 2_656 ?
C48 N6 Tb2 126.8(4) . . ?
C48 N6 C44 118.3(5) . . ?
C44 N6 Tb2 114.1(3) . . ?
Tb3 O1 Tb2 95.04(13) 2_656 . ?
C11 O1 Tb2 141.1(4) . . ?
C11 O1 Tb3 121.0(4) . 2_656 ?
C67 O7 Tb3 134.7(4) . . ?
C28 N4 Tb3 111.6(3) . . ?
C32 N4 Tb3 128.2(4) . . ?
C32 N4 C28 117.1(5) . . ?
N4 C28 C29 122.7(5) . . ?
N4 C28 C27 117.0(5) . . ?
C29 C28 C27 120.3(5) . . ?
C39 N5 C40 119.3(5) . . ?
Tb2 O3 Tb3 108.03(13) . . ?
C43 O3 Tb2 119.2(3) . . ?
C43 O3 Tb3 126.2(4) . . ?
C23 N3 C24 118.5(5) . . ?
C14 C13 C12 117.5(6) . . ?
C8 C13 C12 119.3(6) . . ?
C8 C13 C14 123.3(7) . . ?
N6 C48 C47 122.4(5) . . ?
C47 C46 C45 120.4(5) . . ?
N6 C44 C43 116.5(5) . . ?
N6 C44 C45 122.7(5) . . ?
C45 C44 C43 120.8(5) . . ?
C24 C25 C26 121.0(5) . . ?
C49 C54 C55 119.8(6) . . ?
C53 C54 C49 118.6(6) . . ?
C53 C54 C55 121.6(6) . . ?
C27 C26 C25 121.8(5) . . ?
N2 C12 C13 122.3(6) . . ?
N2 C12 C11 116.3(6) . . ?
C11 C12 C13 121.4(6) . . ?
O6 C57 C56 125.6(6) . . ?
O6 C57 C58 116.6(6) . . ?
C56 C57 C58 117.7(7) . . ?
C61 C60 C59 120.5(8) . . ?
C12 N2 Tb3 115.8(4) . 2_656 ?
C16 N2 Tb3 128.2(5) . 2_656 ?
C16 N2 C12 115.9(6) . . ?
C43 C42 C41 120.7(6) . . ?
C7 N1 C8 121.6(7) . . ?
O3 C43 C44 118.8(5) . . ?
O3 C43 C42 123.3(5) . . ?
C42 C43 C44 117.9(5) . . ?
C46 C47 C48 119.1(6) . . ?
C28 C29 C24 119.2(5) . . ?
C30 C29 C28 116.8(5) . . ?
C30 C29 C24 124.0(5) . . ?
C46 C45 C44 117.1(5) . . ?
C46 C45 C40 123.5(5) . . ?
C44 C45 C40 119.3(5) . . ?
C52 C51 C50 119.6(7) . . ?
C40 C41 C42 122.4(5) . . ?
O2 C27 C28 117.4(5) . . ?
O2 C27 C26 124.6(5) . . ?
C26 C27 C28 117.9(5) . . ?
N3 C23 C22 122.0(6) . . ?
N3 C24 C29 116.3(5) . . ?
C25 C24 N3 124.5(5) . . ?
C25 C24 C29 119.1(5) . . ?
C54 C49 C50 120.9(7) . . ?
C31 C30 C29 120.2(5) . . ?
N4 C32 C31 124.4(6) . . ?
C19 C18 C17 118.6(8) . . ?
C64 C63 C62 120.4(8) . . ?
C55 C56 C57 123.1(6) . . ?
C14 C15 C16 117.7(7) . . ?
O1 C11 C12 121.0(6) . . ?
O1 C11 C10 123.5(6) . . ?
C10 C11 C12 115.5(6) . . ?
C18 C17 C22 121.0(7) . . ?
C30 C31 C32 118.6(6) . . ?
C35 C34 C33 118.3(6) . . ?
C51 C52 C53 120.3(7) . . ?
C20 C21 C22 120.6(7) . . ?
O7 C67 C68 114.5(6) . . ?
O7 C67 C66 125.6(6) . . ?
C66 C67 C68 119.8(6) . . ?
N5 C40 C45 116.4(5) . . ?
C41 C40 N5 124.8(5) . . ?
C41 C40 C45 118.8(5) . . ?
C38 C37 C36 118.9(6) . . ?
C38 C33 C34 121.6(6) . . ?
C60 C61 C62 120.6(7) . . ?
N5 C39 C38 122.7(6) . . ?
O5 C55 C54 116.4(6) . . ?
O5 C55 C56 124.5(6) . . ?
C56 C55 C54 118.8(6) . . ?
N2 C16 C15 126.3(7) . . ?
C64 C59 C60 120.5(7) . . ?
C17 C22 C23 118.9(6) . . ?
C21 C22 C23 122.5(6) . . ?
C21 C22 C17 118.6(6) . . ?
C54 C53 C52 121.0(7) . . ?
C9 C10 C11 123.9(7) . . ?
C15 C14 C13 120.0(7) . . ?
C8 C9 C10 120.2(7) . . ?
C51 C50 C49 119.6(7) . . ?
C37 C38 C33 119.5(6) . . ?
C37 C38 C39 122.0(6) . . ?
C33 C38 C39 118.5(6) . . ?
C35 C36 C37 121.3(7) . . ?
C18 C19 C20 122.0(7) . . ?
C63 C64 C65 122.0(6) . . ?
C59 C64 C63 118.9(6) . . ?
C59 C64 C65 119.1(6) . . ?
C67 C66 C65 125.6(6) . . ?
C36 C35 C34 120.3(6) . . ?
C13 C8 N1 116.0(7) . . ?
C9 C8 C13 119.5(7) . . ?
C9 C8 N1 124.3(7) . . ?
C1 C6 C7 121.3(7) . . ?
C5 C6 C1 120.0(8) . . ?
C5 C6 C7 118.8(8) . . ?
O8 C65 C64 115.5(6) . . ?
O8 C65 C66 123.5(6) . . ?
C66 C65 C64 121.0(6) . . ?
C61 C62 C63 119.0(7) . . ?
C2 C1 C6 117.4(8) . . ?
C3 C4 C5 118.4(8) . . ?
C2 C3 C4 122.7(9) . . ?
N1 C7 C6 121.5(8) . . ?
C21 C20 C19 119.2(7) . . ?
C3 C2 C1 121.3(9) . . ?
C6 C5 C4 120.1(9) . . ?
N7 C70 C69 176.8(17) . . ?

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 O6 C57 C56 -15.1(11) . . . . ?
Tb2 O6 C57 C58 168.0(5) . . . . ?
Tb2 O2 C27 C28 177.0(4) 2_656 . . . ?
Tb2 O2 C27 C26 0.7(10) 2_656 . . . ?
Tb2 O5 C55 C54 -155.9(4) . . . . ?
Tb2 O5 C55 C56 29.8(9) . . . . ?
Tb2 N6 C48 C47 -166.6(4) . . . . ?
Tb2 N6 C44 C43 -13.5(6) . . . . ?
Tb2 N6 C44 C45 167.9(4) . . . . ?
Tb2 O1 C11 C12 155.4(4) . . . . ?
Tb2 O1 C11 C10 -26.2(10) . . . . ?
Tb2 O3 C43 C44 21.4(7) . . . . ?
Tb2 O3 C43 C42 -158.5(5) . . . . ?
Tb3 O2 C27 C28 -27.3(7) . . . . ?
Tb3 O2 C27 C26 156.5(5) . . . . ?
Tb3 O8 C65 C64 171.1(4) . . . . ?
Tb3 O8 C65 C66 -10.1(11) . . . . ?
Tb3 O1 C11 C12 0.2(8) 2_656 . . . ?
Tb3 O1 C11 C10 178.7(4) 2_656 . . . ?
Tb3 O7 C67 C68 175.9(5) . . . . ?
Tb3 O7 C67 C66 -7.0(11) . . . . ?
Tb3 N4 C28 C29 -158.7(5) . . . . ?
Tb3 N4 C28 C27 22.2(6) . . . . ?
Tb3 N4 C32 C31 159.0(5) . . . . ?
Tb3 O3 C43 C44 -126.6(5) . . . . ?
Tb3 O3 C43 C42 53.5(7) . . . . ?
Tb3 N2 C16 C15 178.6(5) 2_656 . . . ?
O6 C57 C56 C55 -5.2(11) . . . . ?
N6 C48 C47 C46 0.3(10) . . . . ?
N6 C44 C43 O3 -3.9(8) . . . . ?
N6 C44 C43 C42 176.0(5) . . . . ?
N6 C44 C45 C46 0.0(9) . . . . ?
N6 C44 C45 C40 -176.3(5) . . . . ?
O1 C11 C10 C9 177.7(6) . . . . ?
O7 C67 C66 C65 7.2(13) . . . . ?
N4 C28 C29 C24 175.2(6) . . . . ?
N4 C28 C29 C30 -3.1(9) . . . . ?
N4 C28 C27 O2 1.3(8) . . . . ?
N4 C28 C27 C26 177.8(5) . . . . ?
N4 C32 C31 C30 -4.3(10) . . . . ?
C28 N4 C32 C31 0.7(10) . . . . ?
C28 C29 C24 N3 -172.5(5) . . . . ?
C28 C29 C24 C25 9.3(9) . . . . ?
C28 C29 C30 C31 -0.6(9) . . . . ?
N5 C39 C38 C37 7.2(10) . . . . ?
N5 C39 C38 C33 -170.5(6) . . . . ?
N3 C23 C22 C17 173.9(6) . . . . ?
N3 C23 C22 C21 -4.5(10) . . . . ?
C13 C12 N2 Tb3 178.0(5) . . . 2_656 ?
C13 C12 N2 C16 -3.5(9) . . . . ?
C13 C12 C11 O1 -178.5(6) . . . . ?
C13 C12 C11 C10 3.0(9) . . . . ?
C48 N6 C44 C43 176.6(5) . . . . ?
C48 N6 C44 C45 -2.0(9) . . . . ?
C46 C45 C40 N5 2.8(9) . . . . ?
C46 C45 C40 C41 -178.7(6) . . . . ?
C44 N6 C48 C47 1.9(9) . . . . ?
C44 C45 C40 N5 178.9(5) . . . . ?
C44 C45 C40 C41 -2.6(9) . . . . ?
C25 C26 C27 O2 -178.9(5) . . . . ?
C25 C26 C27 C28 4.8(9) . . . . ?
C54 C49 C50 C51 -0.5(11) . . . . ?
C26 C25 C24 N3 176.1(6) . . . . ?
C26 C25 C24 C29 -5.9(9) . . . . ?
C12 C13 C14 C15 2.1(10) . . . . ?
C12 C13 C8 N1 172.2(6) . . . . ?
C12 C13 C8 C9 -3.0(10) . . . . ?
C12 N2 C16 C15 0.3(10) . . . . ?
C12 C11 C10 C9 -3.8(9) . . . . ?
C57 C56 C55 O5 -1.9(11) . . . . ?
C57 C56 C55 C54 -176.1(6) . . . . ?
C60 C61 C62 C63 3.2(14) . . . . ?
C60 C59 C64 C63 2.3(12) . . . . ?
C60 C59 C64 C65 -179.2(7) . . . . ?
N2 C12 C11 O1 0.6(9) . . . . ?
N2 C12 C11 C10 -178.0(5) . . . . ?
C42 C41 C40 N5 178.8(6) . . . . ?
C42 C41 C40 C45 0.4(9) . . . . ?
C43 C44 C45 C46 -178.6(5) . . . . ?
C43 C44 C45 C40 5.1(9) . . . . ?
C43 C42 C41 C40 -0.7(10) . . . . ?
C47 C46 C45 C44 2.3(9) . . . . ?
C47 C46 C45 C40 178.4(6) . . . . ?
C29 C28 C27 O2 -177.8(5) . . . . ?
C29 C28 C27 C26 -1.2(9) . . . . ?
C29 C30 C31 C32 4.0(10) . . . . ?
C45 C46 C47 C48 -2.4(9) . . . . ?
C45 C44 C43 O3 174.8(5) . . . . ?
C45 C44 C43 C42 -5.3(9) . . . . ?
C51 C52 C53 C54 -0.4(11) . . . . ?
C41 C42 C43 O3 -177.0(6) . . . . ?
C41 C42 C43 C44 3.0(9) . . . . ?
C27 C28 C29 C24 -5.8(9) . . . . ?
C27 C28 C29 C30 175.9(5) . . . . ?
C23 N3 C24 C25 -30.8(9) . . . . ?
C23 N3 C24 C29 151.1(6) . . . . ?
C24 N3 C23 C22 -179.6(5) . . . . ?
C24 C25 C26 C27 -1.3(9) . . . . ?
C24 C29 C30 C31 -178.8(6) . . . . ?
C49 C54 C55 O5 -31.3(8) . . . . ?
C49 C54 C55 C56 143.3(6) . . . . ?
C49 C54 C53 C52 -0.4(10) . . . . ?
C30 C29 C24 N3 5.7(9) . . . . ?
C30 C29 C24 C25 -172.5(6) . . . . ?
C32 N4 C28 C29 3.1(9) . . . . ?
C32 N4 C28 C27 -175.9(5) . . . . ?
C18 C17 C22 C23 -177.2(7) . . . . ?
C18 C17 C22 C21 1.3(11) . . . . ?
C18 C19 C20 C21 -1.1(12) . . . . ?
C63 C64 C65 O8 -168.1(7) . . . . ?
C63 C64 C65 C66 13.1(11) . . . . ?
C11 C12 N2 Tb3 -1.0(7) . . . 2_656 ?
C11 C12 N2 C16 177.5(6) . . . . ?
C11 C10 C9 C8 1.3(11) . . . . ?
C17 C18 C19 C20 1.5(12) . . . . ?
C34 C33 C38 C37 -2.8(11) . . . . ?
C34 C33 C38 C39 174.9(6) . . . . ?
C52 C51 C50 C49 -0.3(12) . . . . ?
C67 C66 C65 O8 1.3(12) . . . . ?
C67 C66 C65 C64 -180.0(7) . . . . ?
C40 N5 C39 C38 -179.2(6) . . . . ?
C37 C36 C35 C34 1.1(12) . . . . ?
C58 C57 C56 C55 171.6(7) . . . . ?
C33 C34 C35 C36 -2.5(11) . . . . ?
C61 C60 C59 C64 -0.3(14) . . . . ?
C39 N5 C40 C45 -146.3(6) . . . . ?
C39 N5 C40 C41 35.3(9) . . . . ?
C55 C54 C49 C50 179.2(6) . . . . ?
C55 C54 C53 C52 -178.7(6) . . . . ?
C16 C15 C14 C13 -5.0(11) . . . . ?
C59 C60 C61 C62 -2.5(14) . . . . ?
C59 C64 C65 O8 13.4(10) . . . . ?
C59 C64 C65 C66 -165.5(7) . . . . ?
C22 C21 C20 C19 0.7(10) . . . . ?
C53 C54 C49 C50 0.8(10) . . . . ?
C53 C54 C55 O5 147.0(6) . . . . ?
C53 C54 C55 C56 -38.4(9) . . . . ?
C10 C9 C8 C13 2.3(11) . . . . ?
C10 C9 C8 N1 -172.5(7) . . . . ?
C14 C13 C12 N2 2.4(9) . . . . ?
C14 C13 C12 C11 -178.6(6) . . . . ?
C14 C13 C8 N1 -8.9(10) . . . . ?
C14 C13 C8 C9 175.9(7) . . . . ?
C14 C15 C16 N2 4.0(12) . . . . ?
C50 C51 C52 C53 0.8(12) . . . . ?
C38 C37 C36 C35 -0.5(12) . . . . ?
C36 C37 C38 C33 1.3(11) . . . . ?
C36 C37 C38 C39 -176.4(7) . . . . ?
C68 C67 C66 C65 -175.9(8) . . . . ?
C19 C18 C17 C22 -1.6(12) . . . . ?
C64 C63 C62 C61 -1.1(14) . . . . ?
C35 C34 C33 C38 3.4(11) . . . . ?
C8 C13 C12 N2 -178.7(6) . . . . ?
C8 C13 C12 C11 0.3(10) . . . . ?
C8 C13 C14 C15 -176.7(7) . . . . ?
C8 N1 C7 C6 175.9(7) . . . . ?
C6 C1 C2 C3 -0.9(13) . . . . ?
C62 C63 C64 C59 -1.6(13) . . . . ?
C62 C63 C64 C65 179.9(8) . . . . ?
C1 C6 C7 N1 -9.6(13) . . . . ?
C1 C6 C5 C4 2.3(14) . . . . ?
C4 C3 C2 C1 2.6(15) . . . . ?
C3 C4 C5 C6 -0.7(15) . . . . ?
C7 N1 C8 C13 162.9(7) . . . . ?
C7 N1 C8 C9 -22.1(12) . . . . ?
C7 C6 C1 C2 -179.8(8) . . . . ?
C7 C6 C5 C4 -179.4(9) . . . . ?
C20 C21 C22 C23 177.6(6) . . . . ?
C20 C21 C22 C17 -0.8(10) . . . . ?
C5 C6 C1 C2 -1.5(13) . . . . ?
C5 C6 C7 N1 172.1(8) . . . . ?
C5 C4 C3 C2 -1.8(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.338 0.455 0.931 109 28 ' '
2 0.661 0.545 0.069 109 28 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_mo_1115_2_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1871770'
loop_
_audit_author_name
_audit_author_address
fang
;Hebei Normal University of Science & Technology
China
;
_audit_update_record             
;
2018-10-07 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;
_audit_creation_date             2018-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C136 H104 Dy4 N12 O16'
_chemical_formula_sum            'C136 H104 Dy4 N12 O16'
_chemical_formula_weight         2812.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.7157(6)
_cell_length_b                   16.2542(8)
_cell_length_c                   17.1198(7)
_cell_angle_alpha                87.098(2)
_cell_angle_beta                 89.370(3)
_cell_angle_gamma                86.006(2)
_cell_volume                     3802.4(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8678
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0750 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.7984.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_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  0.1160
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56611
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_min         2.186
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8690
_reflns_number_total             13934
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.659
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         13934
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.038
_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)+(0.0422P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1067
_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
2. Restrained distances
 H8-O8
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C68) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C56) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C48) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C67(H67), C61(H61), C30(H30), C68(H68), C42(H42), C64(H64), C48(H48),
 C25(H25), C15(H15), C41(H41), C51(H51), C26(H26), C39(H39), C32(H32), C14(H14),
  C46(H46), C65(H65), C16(H16), C37(H37), C10(H10), C66(H66), C34(H34),
 C31(H31), C36(H36), C17(H17), C23(H23), C0AA(H0AA), C7(H7), C57(H57), C21(H21),
  C58(H58), C47(H47), C33(H33), C5(H5), C20(H20), C35(H35), C54(H54), C4(H4),
 C19(H19), C3(H3), C56(H56), C55(H55), C18(H18), C1(H1), C2(H2)
4.b Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.13998(2) 0.48994(2) 1.01292(2) 0.02635(9) Uani 1 1 d . . . . .
Dy2 Dy 0.03755(2) 0.35161(2) 0.88852(2) 0.02968(10) Uani 1 1 d . . . . .
O3 O 0.1816(3) 0.3549(2) 0.9636(2) 0.0279(10) Uani 1 1 d . . . . .
O2 O 0.1091(3) 0.5617(2) 1.1279(2) 0.0291(10) Uani 1 1 d . . . . .
O7 O 0.2981(3) 0.4809(2) 1.0566(2) 0.0289(10) Uani 1 1 d . . . . .
O8 O -0.0018(3) 0.4176(3) 1.0042(2) 0.0252(10) Uani 1 1 d D . . . .
O1 O 0.1071(3) 0.4803(2) 0.8752(2) 0.0288(10) Uani 1 1 d . . . . .
O6 O 0.2079(3) 0.6112(3) 0.9701(3) 0.0336(11) Uani 1 1 d . . . . .
O5 O 0.0024(3) 0.2474(3) 0.9802(3) 0.0368(11) Uani 1 1 d . . . . .
O4 O -0.0454(3) 0.2593(3) 0.8229(3) 0.0423(12) Uani 1 1 d . . . . .
N4 N 0.1478(3) 0.3967(3) 1.1380(3) 0.0276(12) Uani 1 1 d . . . . .
N6 N 0.1753(4) 0.2508(3) 0.8469(3) 0.0355(13) Uani 1 1 d . . . . .
N2 N 0.0546(4) 0.4053(3) 0.7484(3) 0.0345(13) Uani 1 1 d . . . . .
N5 N 0.5029(4) 0.1352(4) 0.9086(4) 0.0529(17) Uani 1 1 d . . . . .
C12 C 0.0608(5) 0.4897(4) 0.7423(4) 0.0329(16) Uani 1 1 d . . . . .
C67 C 0.6220(5) 0.4972(5) 1.1429(4) 0.0407(18) Uani 1 1 d . . . . .
H67 H 0.681113 0.521820 1.137811 0.049 Uiso 1 1 calc R . . . .
C27 C 0.1521(4) 0.5271(4) 1.1931(4) 0.0325(16) Uani 1 1 d . . . . .
N3 N 0.2632(4) 0.4072(4) 1.4023(3) 0.0476(16) Uani 1 1 d . . . . .
C28 C 0.1683(4) 0.4399(4) 1.2006(4) 0.0306(15) Uani 1 1 d . . . . .
C11 C 0.0917(4) 0.5274(4) 0.8114(4) 0.0310(15) Uani 1 1 d . . . . .
C52 C -0.0465(5) 0.1846(4) 0.9817(5) 0.0436(19) Uani 1 1 d . . . . .
C29 C 0.2035(5) 0.3996(4) 1.2710(4) 0.0337(16) Uani 1 1 d . . . . .
C62 C 0.3633(4) 0.5314(4) 1.0658(4) 0.0293(15) Uani 1 1 d . . . . .
C13 C 0.0386(5) 0.5365(4) 0.6736(4) 0.0377(17) Uani 1 1 d . . . . .
C61 C 0.3581(5) 0.6120(4) 1.0376(4) 0.0345(16) Uani 1 1 d . . . . .
H61 H 0.407169 0.645106 1.051374 0.041 Uiso 1 1 calc R . . . .
C30 C 0.2103(5) 0.3138(4) 1.2757(4) 0.0401(17) Uani 1 1 d . . . . .
H30 H 0.229848 0.285231 1.321977 0.048 Uiso 1 1 calc R . . . .
C63 C 0.4522(4) 0.4970(4) 1.1097(4) 0.0297(15) Uani 1 1 d . . . . .
C68 C 0.5408(4) 0.5306(4) 1.1025(4) 0.0351(16) Uani 1 1 d . U . . .
H68 H 0.546454 0.577226 1.069476 0.042 Uiso 1 1 calc R . . . .
C60 C 0.2824(5) 0.6479(4) 0.9889(4) 0.0342(16) Uani 1 1 d . . . . .
C42 C 0.3410(4) 0.2984(4) 1.0014(4) 0.0347(16) Uani 1 1 d . . . . .
H42 H 0.342451 0.332043 1.043667 0.042 Uiso 1 1 calc R . . . .
C44 C 0.2595(5) 0.2492(4) 0.8913(4) 0.0340(16) Uani 1 1 d . . . . .
C64 C 0.4453(5) 0.4276(5) 1.1580(4) 0.0443(19) Uani 1 1 d . . . . .
H64 H 0.385572 0.404083 1.163773 0.053 Uiso 1 1 calc R . . . .
C48 C 0.1795(6) 0.1976(4) 0.7901(4) 0.046(2) Uani 1 1 d . U . . .
H48 H 0.124975 0.200454 0.758010 0.055 Uiso 1 1 calc R . . . .
C59 C 0.2895(5) 0.7340(4) 0.9531(5) 0.052(2) Uani 1 1 d . . . . .
H59A H 0.230569 0.750862 0.925128 0.077 Uiso 1 1 calc GR . . . .
H59B H 0.344214 0.734619 0.917604 0.077 Uiso 1 1 calc GR . . . .
H59C H 0.298303 0.771463 0.993630 0.077 Uiso 1 1 calc GR . . . .
N1 N 0.0066(5) 0.6692(4) 0.6048(4) 0.0609(19) Uani 1 1 d . . . . .
C25 C 0.2215(5) 0.5330(4) 1.3212(4) 0.0426(18) Uani 1 1 d . . . . .
H25 H 0.242687 0.564814 1.360492 0.051 Uiso 1 1 calc R . . . .
C15 C 0.0089(6) 0.4117(5) 0.6124(4) 0.0469(19) Uani 1 1 d . . . . .
H15 H -0.005681 0.383289 0.568678 0.056 Uiso 1 1 calc R . . . .
C41 C 0.4223(5) 0.2423(4) 0.9866(4) 0.0399(18) Uani 1 1 d . . . . .
H41 H 0.476777 0.241329 1.018662 0.048 Uiso 1 1 calc R . . . .
C53 C -0.0498(6) 0.1364(4) 1.0585(5) 0.0470(19) Uani 1 1 d . . . . .
C51 C -0.0949(6) 0.1589(5) 0.9176(5) 0.068(3) Uani 1 1 d . . . . .
H51 H -0.132897 0.113893 0.925180 0.082 Uiso 1 1 calc R . . . .
C43 C 0.2592(5) 0.3040(4) 0.9538(4) 0.0328(16) Uani 1 1 d . . . . .
C26 C 0.1833(5) 0.5735(4) 1.2521(4) 0.0406(18) Uani 1 1 d . . . . .
H26 H 0.179160 0.630863 1.246355 0.049 Uiso 1 1 calc R . . . .
C39 C 0.5502(5) 0.0965(4) 0.9631(5) 0.050(2) Uani 1 1 d . . . . .
H39 H 0.531545 0.105320 1.014513 0.060 Uiso 1 1 calc R . . . .
C24 C 0.2286(5) 0.4488(4) 1.3327(4) 0.0384(17) Uani 1 1 d . . . . .
C38 C 0.6354(5) 0.0370(4) 0.9479(5) 0.050(2) Uani 1 1 d . . . . .
C32 C 0.1577(5) 0.3156(4) 1.1430(4) 0.0364(16) Uani 1 1 d . . . . .
H32 H 0.144253 0.286248 1.099617 0.044 Uiso 1 1 calc R . . . .
C14 C 0.0098(5) 0.4947(5) 0.6079(4) 0.049(2) Uani 1 1 d . . . . .
H14 H -0.008361 0.524381 0.561896 0.058 Uiso 1 1 calc R . . . .
C40 C 0.4230(5) 0.1896(4) 0.9266(4) 0.0399(17) Uani 1 1 d . . . . .
C8 C 0.0436(5) 0.6243(4) 0.6719(4) 0.0437(19) Uani 1 1 d . . . . .
C45 C 0.3435(5) 0.1933(4) 0.8762(4) 0.0370(17) Uani 1 1 d . . . . .
C46 C 0.3358(6) 0.1398(5) 0.8148(4) 0.051(2) Uani 1 1 d . . . . .
H46 H 0.388936 0.103737 0.802986 0.061 Uiso 1 1 calc R . . . .
C65 C 0.5260(5) 0.3918(5) 1.1983(5) 0.060(2) Uani 1 1 d . . . . .
H65 H 0.520796 0.344319 1.230334 0.073 Uiso 1 1 calc R . . . .
C16 C 0.0304(5) 0.3689(4) 0.6842(4) 0.0424(18) Uani 1 1 d . . . . .
H16 H 0.027612 0.311828 0.687046 0.051 Uiso 1 1 calc R . . . .
C37 C 0.6662(6) 0.0228(6) 0.8717(6) 0.071(3) Uani 1 1 d . U . . .
H37 H 0.635398 0.051985 0.829703 0.085 Uiso 1 1 calc R . . . .
C10 C 0.0995(5) 0.6122(4) 0.8066(4) 0.0359(16) Uani 1 1 d . . . . .
H10 H 0.121889 0.637876 0.849637 0.043 Uiso 1 1 calc R . . . .
C22 C 0.2846(6) 0.3992(7) 1.5427(5) 0.068(3) Uani 1 1 d . . . . .
C49 C -0.1411(8) 0.1582(6) 0.7747(6) 0.103(4) Uani 1 1 d . . . . .
H49A H -0.210675 0.166100 0.781285 0.155 Uiso 1 1 calc GR . . . .
H49B H -0.122342 0.100129 0.774901 0.155 Uiso 1 1 calc GR . . . .
H49C H -0.122157 0.184220 0.725850 0.155 Uiso 1 1 calc GR . . . .
C66 C 0.6149(5) 0.4281(5) 1.1901(5) 0.056(2) Uani 1 1 d . . . . .
H66 H 0.669506 0.405030 1.217061 0.067 Uiso 1 1 calc R . . . .
C34 C 0.7590(6) -0.0642(6) 0.9971(7) 0.083(3) Uani 1 1 d . . . . .
H34 H 0.789897 -0.093340 1.039085 0.099 Uiso 1 1 calc R . . . .
C50 C -0.0903(6) 0.1964(5) 0.8419(5) 0.055(2) Uani 1 1 d . . . . .
C31 C 0.1883(5) 0.2720(4) 1.2127(4) 0.0429(18) Uani 1 1 d . . . . .
H31 H 0.193416 0.214604 1.215301 0.051 Uiso 1 1 calc R . . . .
C36 C 0.7439(7) -0.0357(6) 0.8588(7) 0.090(3) Uani 1 1 d . U . . .
H36 H 0.765256 -0.045898 0.808203 0.108 Uiso 1 1 calc R . . . .
C17 C 0.3358(9) 0.3219(6) 1.5461(6) 0.094(4) Uani 1 1 d . . . . .
H17 H 0.350715 0.294707 1.500587 0.113 Uiso 1 1 calc R . . . .
C23 C 0.2481(6) 0.4411(6) 1.4674(4) 0.059(2) Uani 1 1 d . . . . .
H23 H 0.214073 0.492584 1.468233 0.071 Uiso 1 1 calc R . . . .
C0AA C 0.0743(5) 0.6602(5) 0.7383(4) 0.0463(19) Uani 1 1 d . . . . .
H0AA H 0.078350 0.717147 0.737564 0.056 Uiso 1 1 calc R . . . .
C7 C 0.0281(8) 0.7392(6) 0.5883(5) 0.085(3) Uani 1 1 d . . . . .
H7 H 0.074249 0.760842 0.619404 0.101 Uiso 1 1 calc R . . . .
C57 C -0.0171(7) 0.1264(6) 1.1983(6) 0.078(3) Uani 1 1 d . U . . .
H57 H 0.002134 0.152413 1.242182 0.094 Uiso 1 1 calc R . . . .
C21 C 0.2649(7) 0.4409(7) 1.6119(5) 0.085(3) Uani 1 1 d . . . . .
H21 H 0.231596 0.492835 1.610416 0.102 Uiso 1 1 calc R . . . .
C6 C -0.0137(8) 0.7932(6) 0.5221(5) 0.080(3) Uani 1 1 d . . . . .
C58 C -0.0252(6) 0.1705(5) 1.1250(5) 0.065(2) Uani 1 1 d . . . . .
H58 H -0.012830 0.226102 1.122525 0.078 Uiso 1 1 calc R . . . .
C47 C 0.2517(6) 0.1396(5) 0.7717(5) 0.057(2) Uani 1 1 d . . . . .
H47 H 0.244566 0.102528 0.732891 0.069 Uiso 1 1 calc R . . . .
C33 C 0.6819(6) -0.0053(5) 1.0094(6) 0.075(3) Uani 1 1 d . . . . .
H33 H 0.661902 0.005201 1.060270 0.090 Uiso 1 1 calc R . . . .
C5 C -0.0980(7) 0.7730(6) 0.4860(6) 0.084(3) Uani 1 1 d . U . . .
H5 H -0.127419 0.725269 0.502590 0.101 Uiso 1 1 calc R . . . .
C20 C 0.2961(7) 0.4029(9) 1.6815(5) 0.097(4) Uani 1 1 d . . . . .
H20 H 0.284558 0.429843 1.727705 0.116 Uiso 1 1 calc R . . . .
C35 C 0.7881(8) -0.0779(6) 0.9220(7) 0.085(3) Uani 1 1 d . U . . .
H35 H 0.839412 -0.116941 0.913450 0.102 Uiso 1 1 calc R . . . .
C54 C -0.0725(8) 0.0554(6) 1.0653(6) 0.106(4) Uani 1 1 d . . . . .
H54 H -0.091891 0.030173 1.021029 0.127 Uiso 1 1 calc R . . . .
C4 C -0.1392(9) 0.8234(7) 0.4252(7) 0.108(4) Uani 1 1 d . U . . .
H4 H -0.197072 0.810731 0.402278 0.129 Uiso 1 1 calc R . . . .
C19 C 0.3433(9) 0.3272(9) 1.6841(7) 0.101(4) Uani 1 1 d . . . . .
H19 H 0.362110 0.302209 1.732179 0.121 Uiso 1 1 calc R . . . .
C3 C -0.0925(11) 0.8925(7) 0.3995(7) 0.127(5) Uani 1 1 d . . . . .
H3 H -0.117376 0.925134 0.357166 0.153 Uiso 1 1 calc R . . . .
C56 C -0.0379(8) 0.0445(7) 1.2042(7) 0.099(4) Uani 1 1 d . U . . .
H56 H -0.032326 0.013808 1.251508 0.119 Uiso 1 1 calc R . . . .
C55 C -0.0675(9) 0.0098(8) 1.1364(8) 0.115(4) Uani 1 1 d . U . . .
H55 H -0.084169 -0.044775 1.138699 0.138 Uiso 1 1 calc R . . . .
C18 C 0.3638(10) 0.2866(8) 1.6174(6) 0.126(5) Uani 1 1 d . . . . .
H18 H 0.397003 0.234713 1.620294 0.152 Uiso 1 1 calc R . . . .
C1 C 0.0280(11) 0.8645(8) 0.4981(7) 0.144(6) Uani 1 1 d . . . . .
H1 H 0.082520 0.880914 0.523356 0.173 Uiso 1 1 calc R . . . .
C2 C -0.0133(13) 0.9126(8) 0.4344(8) 0.184(8) Uani 1 1 d . . . . .
H2 H 0.016321 0.959824 0.416528 0.221 Uiso 1 1 calc R . . . .
H8 H -0.009(5) 0.382(3) 1.040(3) 0.04(2) Uiso 1 1 d 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
Dy1 Dy1 3.8593(6) 2_567 ?
Dy1 Dy2 3.5434(4) . ?
Dy1 Dy2 3.8582(5) 2_567 ?
Dy1 O3 2.421(4) . ?
Dy1 O2 2.359(4) . ?
Dy1 O7 2.294(4) . ?
Dy1 O8 2.352(4) . ?
Dy1 O8 2.347(4) 2_567 ?
Dy1 O1 2.420(4) . ?
Dy1 O6 2.320(4) . ?
Dy1 N4 2.558(5) . ?
Dy2 O3 2.375(4) . ?
Dy2 O2 2.385(4) 2_567 ?
Dy2 O8 2.340(4) . ?
Dy2 O1 2.358(4) . ?
Dy2 O5 2.323(4) . ?
Dy2 O4 2.290(4) . ?
Dy2 N6 2.533(5) . ?
Dy2 N2 2.525(5) . ?
O3 C43 1.316(7) . ?
O2 C27 1.347(7) . ?
O7 C62 1.272(7) . ?
O1 C11 1.313(7) . ?
O6 C60 1.271(7) . ?
O5 C52 1.258(7) . ?
O4 C50 1.257(8) . ?
N4 C28 1.354(7) . ?
N4 C32 1.315(8) . ?
N6 C44 1.388(8) . ?
N6 C48 1.333(8) . ?
N2 C12 1.379(8) . ?
N2 C16 1.330(8) . ?
N5 C39 1.258(9) . ?
N5 C40 1.401(8) . ?
C12 C11 1.440(8) . ?
C12 C13 1.393(9) . ?
C67 C68 1.382(9) . ?
C67 C66 1.358(10) . ?
C27 C28 1.418(9) . ?
C27 C26 1.379(9) . ?
N3 C24 1.411(8) . ?
N3 C23 1.277(9) . ?
C28 C29 1.415(8) . ?
C11 C10 1.388(9) . ?
C52 C53 1.499(10) . ?
C52 C51 1.386(10) . ?
C29 C30 1.390(9) . ?
C29 C24 1.416(9) . ?
C62 C61 1.371(9) . ?
C62 C63 1.499(8) . ?
C13 C14 1.416(9) . ?
C13 C8 1.432(9) . ?
C61 C60 1.413(9) . ?
C30 C31 1.351(9) . ?
C63 C68 1.367(8) . ?
C63 C64 1.373(9) . ?
C60 C59 1.510(9) . ?
C42 C41 1.420(9) . ?
C42 C43 1.389(9) . ?
C44 C43 1.426(9) . ?
C44 C45 1.447(9) . ?
C64 C65 1.387(9) . ?
C48 C47 1.364(10) . ?
N1 C8 1.408(9) . ?
N1 C7 1.214(10) . ?
C25 C26 1.413(9) . ?
C25 C24 1.370(9) . ?
C15 C14 1.348(9) . ?
C15 C16 1.406(9) . ?
C41 C40 1.371(9) . ?
C53 C58 1.346(11) . ?
C53 C54 1.373(11) . ?
C51 C50 1.408(11) . ?
C39 C38 1.493(9) . ?
C38 C37 1.392(11) . ?
C38 C33 1.367(11) . ?
C32 C31 1.408(9) . ?
C40 C45 1.393(9) . ?
C8 C0AA 1.387(9) . ?
C45 C46 1.407(9) . ?
C46 C47 1.377(10) . ?
C65 C66 1.395(10) . ?
C37 C36 1.402(11) . ?
C10 C0AA 1.406(9) . ?
C22 C17 1.394(13) . ?
C22 C23 1.501(11) . ?
C22 C21 1.409(12) . ?
C49 C50 1.532(10) . ?
C34 C33 1.398(11) . ?
C34 C35 1.366(13) . ?
C36 C35 1.375(13) . ?
C17 C18 1.368(12) . ?
C7 C6 1.493(11) . ?
C57 C58 1.416(11) . ?
C57 C56 1.378(12) . ?
C21 C20 1.374(13) . ?
C6 C5 1.383(12) . ?
C6 C1 1.371(13) . ?
C5 C4 1.391(13) . ?
C20 C19 1.348(15) . ?
C54 C55 1.393(14) . ?
C4 C3 1.382(14) . ?
C19 C18 1.365(15) . ?
C3 C2 1.313(16) . ?
C56 C55 1.393(14) . ?
C1 C2 1.409(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Dy2 Dy1 Dy1 62.652(9) . 2_567 ?
Dy2 Dy1 Dy1 54.662(9) 2_567 2_567 ?
Dy2 Dy1 Dy2 117.313(9) . 2_567 ?
O3 Dy1 Dy1 101.55(9) . 2_567 ?
O3 Dy1 Dy2 41.86(9) . . ?
O3 Dy1 Dy2 152.16(9) . 2_567 ?
O3 Dy1 N4 77.47(15) . . ?
O2 Dy1 Dy1 85.34(9) . 2_567 ?
O2 Dy1 Dy2 35.80(10) . 2_567 ?
O2 Dy1 Dy2 142.62(10) . . ?
O2 Dy1 O3 143.79(14) . . ?
O2 Dy1 O1 147.62(14) . . ?
O2 Dy1 N4 66.33(15) . . ?
O7 Dy1 Dy1 167.49(10) . 2_567 ?
O7 Dy1 Dy2 125.88(10) . . ?
O7 Dy1 Dy2 116.00(10) . 2_567 ?
O7 Dy1 O3 84.82(13) . . ?
O7 Dy1 O2 83.26(14) . . ?
O7 Dy1 O8 144.22(14) . . ?
O7 Dy1 O8 142.42(14) . 2_567 ?
O7 Dy1 O1 120.08(14) . . ?
O7 Dy1 O6 73.17(14) . . ?
O7 Dy1 N4 72.10(15) . . ?
O8 Dy1 Dy1 34.73(10) . 2_567 ?
O8 Dy1 Dy1 34.82(10) 2_567 2_567 ?
O8 Dy1 Dy2 90.16(10) 2_567 . ?
O8 Dy1 Dy2 82.69(10) . 2_567 ?
O8 Dy1 Dy2 34.54(10) 2_567 2_567 ?
O8 Dy1 Dy2 40.83(10) . . ?
O8 Dy1 O3 70.18(14) . . ?
O8 Dy1 O3 132.00(14) 2_567 . ?
O8 Dy1 O2 101.79(14) . . ?
O8 Dy1 O2 70.22(14) 2_567 . ?
O8 Dy1 O8 69.55(16) 2_567 . ?
O8 Dy1 O1 73.01(14) . . ?
O8 Dy1 O1 78.25(14) 2_567 . ?
O8 Dy1 N4 117.35(15) 2_567 . ?
O8 Dy1 N4 77.63(15) . . ?
O1 Dy1 Dy1 72.43(9) . 2_567 ?
O1 Dy1 Dy2 41.47(9) . . ?
O1 Dy1 Dy2 112.72(10) . 2_567 ?
O1 Dy1 O3 65.84(14) . . ?
O1 Dy1 N4 138.83(15) . . ?
O6 Dy1 Dy1 110.56(10) . 2_567 ?
O6 Dy1 Dy2 124.50(11) . . ?
O6 Dy1 Dy2 80.27(11) . 2_567 ?
O6 Dy1 O3 125.42(14) . . ?
O6 Dy1 O2 83.11(15) . . ?
O6 Dy1 O8 142.36(14) . . ?
O6 Dy1 O8 77.52(14) . 2_567 ?
O6 Dy1 O1 83.08(14) . . ?
O6 Dy1 N4 135.70(15) . . ?
N4 Dy1 Dy1 98.56(11) . 2_567 ?
N4 Dy1 Dy2 98.16(11) . . ?
N4 Dy1 Dy2 91.06(11) . 2_567 ?
Dy1 Dy2 Dy1 62.685(9) . 2_567 ?
O3 Dy2 Dy1 102.53(10) . 2_567 ?
O3 Dy2 Dy1 42.87(10) . . ?
O3 Dy2 O2 135.23(14) . 2_567 ?
O3 Dy2 N6 66.33(15) . . ?
O3 Dy2 N2 114.14(15) . . ?
O2 Dy2 Dy1 92.50(9) 2_567 . ?
O2 Dy2 Dy1 35.35(10) 2_567 2_567 ?
O2 Dy2 N6 155.77(16) 2_567 . ?
O2 Dy2 N2 78.47(15) 2_567 . ?
O8 Dy2 Dy1 34.64(10) . 2_567 ?
O8 Dy2 Dy1 41.08(9) . . ?
O8 Dy2 O3 71.19(14) . . ?
O8 Dy2 O2 69.88(13) . 2_567 ?
O8 Dy2 O1 74.35(14) . . ?
O8 Dy2 N6 134.35(16) . . ?
O8 Dy2 N2 132.35(16) . . ?
O1 Dy2 Dy1 72.95(10) . 2_567 ?
O1 Dy2 Dy1 42.80(10) . . ?
O1 Dy2 O3 67.53(14) . . ?
O1 Dy2 O2 81.34(13) . 2_567 ?
O1 Dy2 N6 103.19(16) . . ?
O1 Dy2 N2 66.26(16) . . ?
O5 Dy2 Dy1 99.61(11) . . ?
O5 Dy2 Dy1 92.11(11) . 2_567 ?
O5 Dy2 O3 83.09(14) . . ?
O5 Dy2 O2 106.43(14) . 2_567 ?
O5 Dy2 O8 74.23(15) . . ?
O5 Dy2 O1 142.38(15) . . ?
O5 Dy2 N6 84.68(16) . . ?
O5 Dy2 N2 150.88(17) . . ?
O4 Dy2 Dy1 171.40(12) . . ?
O4 Dy2 Dy1 111.28(12) . 2_567 ?
O4 Dy2 O3 139.32(15) . . ?
O4 Dy2 O2 84.12(15) . 2_567 ?
O4 Dy2 O8 130.47(15) . . ?
O4 Dy2 O1 143.55(15) . . ?
O4 Dy2 O5 73.92(16) . . ?
O4 Dy2 N6 78.31(17) . . ?
O4 Dy2 N2 78.17(17) . . ?
N6 Dy2 Dy1 168.67(12) . 2_567 ?
N6 Dy2 Dy1 107.08(12) . . ?
N2 Dy2 Dy1 108.95(12) . . ?
N2 Dy2 Dy1 105.76(12) . 2_567 ?
N2 Dy2 N6 81.68(17) . . ?
Dy2 O3 Dy1 95.26(14) . . ?
C43 O3 Dy1 139.2(4) . . ?
C43 O3 Dy2 122.7(4) . . ?
Dy1 O2 Dy2 108.85(15) . 2_567 ?
C27 O2 Dy1 115.6(4) . . ?
C27 O2 Dy2 130.7(4) . 2_567 ?
C62 O7 Dy1 135.9(4) . . ?
Dy1 O8 Dy1 110.45(16) 2_567 . ?
Dy2 O8 Dy1 110.82(16) . 2_567 ?
Dy2 O8 Dy1 98.08(15) . . ?
Dy2 O1 Dy1 95.73(14) . . ?
C11 O1 Dy1 140.7(4) . . ?
C11 O1 Dy2 119.7(4) . . ?
C60 O6 Dy1 134.7(4) . . ?
C52 O5 Dy2 136.2(5) . . ?
C50 O4 Dy2 135.5(5) . . ?
C28 N4 Dy1 111.0(4) . . ?
C32 N4 Dy1 127.1(4) . . ?
C32 N4 C28 119.7(5) . . ?
C44 N6 Dy2 115.1(4) . . ?
C48 N6 Dy2 130.5(5) . . ?
C48 N6 C44 114.4(6) . . ?
C12 N2 Dy2 112.3(4) . . ?
C16 N2 Dy2 127.4(4) . . ?
C16 N2 C12 117.1(6) . . ?
C39 N5 C40 119.6(7) . . ?
N2 C12 C11 116.2(6) . . ?
N2 C12 C13 122.4(6) . . ?
C13 C12 C11 121.4(6) . . ?
C66 C67 C68 119.5(6) . . ?
O2 C27 C28 119.0(6) . . ?
O2 C27 C26 122.3(6) . . ?
C26 C27 C28 118.7(6) . . ?
C23 N3 C24 119.3(7) . . ?
N4 C28 C27 117.3(6) . . ?
N4 C28 C29 121.3(6) . . ?
C29 C28 C27 121.4(6) . . ?
O1 C11 C12 118.2(6) . . ?
O1 C11 C10 124.3(6) . . ?
C10 C11 C12 117.4(6) . . ?
O5 C52 C53 115.9(6) . . ?
O5 C52 C51 124.1(7) . . ?
C51 C52 C53 120.0(7) . . ?
C28 C29 C24 118.3(6) . . ?
C30 C29 C28 117.9(6) . . ?
C30 C29 C24 123.9(6) . . ?
O7 C62 C61 124.9(6) . . ?
O7 C62 C63 115.6(6) . . ?
C61 C62 C63 119.5(5) . . ?
C12 C13 C14 118.0(6) . . ?
C12 C13 C8 119.6(6) . . ?
C14 C13 C8 122.4(6) . . ?
C62 C61 C60 123.9(6) . . ?
C31 C30 C29 119.6(6) . . ?
C68 C63 C62 122.9(6) . . ?
C68 C63 C64 118.3(6) . . ?
C64 C63 C62 118.7(5) . . ?
C63 C68 C67 121.9(7) . . ?
O6 C60 C61 124.3(6) . . ?
O6 C60 C59 115.9(6) . . ?
C61 C60 C59 119.7(6) . . ?
C43 C42 C41 121.2(6) . . ?
N6 C44 C43 117.2(6) . . ?
N6 C44 C45 121.7(6) . . ?
C43 C44 C45 121.1(6) . . ?
C63 C64 C65 121.1(6) . . ?
N6 C48 C47 129.9(7) . . ?
C7 N1 C8 121.8(7) . . ?
C24 C25 C26 122.7(6) . . ?
C14 C15 C16 118.9(7) . . ?
C40 C41 C42 121.9(6) . . ?
C58 C53 C52 120.4(7) . . ?
C58 C53 C54 116.4(8) . . ?
C54 C53 C52 123.1(8) . . ?
C52 C51 C50 124.2(7) . . ?
O3 C43 C42 124.5(6) . . ?
O3 C43 C44 118.5(6) . . ?
C42 C43 C44 117.1(6) . . ?
C27 C26 C25 119.3(6) . . ?
N5 C39 C38 122.3(8) . . ?
N3 C24 C29 117.2(6) . . ?
C25 C24 N3 123.6(6) . . ?
C25 C24 C29 119.1(6) . . ?
C37 C38 C39 120.5(8) . . ?
C33 C38 C39 119.6(8) . . ?
C33 C38 C37 119.8(8) . . ?
N4 C32 C31 121.5(6) . . ?
C15 C14 C13 119.7(7) . . ?
C41 C40 N5 123.7(6) . . ?
C41 C40 C45 119.4(6) . . ?
C45 C40 N5 116.8(7) . . ?
N1 C8 C13 116.8(6) . . ?
C0AA C8 C13 118.8(6) . . ?
C0AA C8 N1 124.1(7) . . ?
C40 C45 C44 119.2(6) . . ?
C40 C45 C46 123.6(7) . . ?
C46 C45 C44 116.9(6) . . ?
C47 C46 C45 121.7(7) . . ?
C64 C65 C66 119.0(7) . . ?
N2 C16 C15 123.8(7) . . ?
C38 C37 C36 119.6(9) . . ?
C11 C10 C0AA 121.6(6) . . ?
C17 C22 C23 122.8(8) . . ?
C17 C22 C21 119.9(9) . . ?
C21 C22 C23 117.3(10) . . ?
C67 C66 C65 120.1(7) . . ?
C35 C34 C33 118.6(10) . . ?
O4 C50 C51 125.6(7) . . ?
O4 C50 C49 115.3(7) . . ?
C51 C50 C49 119.1(7) . . ?
C30 C31 C32 119.9(7) . . ?
C35 C36 C37 119.0(10) . . ?
C18 C17 C22 119.2(11) . . ?
N3 C23 C22 121.0(8) . . ?
C8 C0AA C10 121.2(7) . . ?
N1 C7 C6 125.1(8) . . ?
C56 C57 C58 119.5(10) . . ?
C20 C21 C22 118.2(11) . . ?
C5 C6 C7 119.9(8) . . ?
C1 C6 C7 121.1(9) . . ?
C1 C6 C5 119.0(9) . . ?
C53 C58 C57 123.6(9) . . ?
C48 C47 C46 115.2(7) . . ?
C38 C33 C34 121.0(10) . . ?
C6 C5 C4 120.8(10) . . ?
C19 C20 C21 121.2(11) . . ?
C34 C35 C36 122.1(10) . . ?
C53 C54 C55 122.1(10) . . ?
C3 C4 C5 118.8(11) . . ?
C20 C19 C18 121.1(11) . . ?
C2 C3 C4 120.6(11) . . ?
C57 C56 C55 117.2(11) . . ?
C56 C55 C54 121.1(11) . . ?
C19 C18 C17 120.4(13) . . ?
C6 C1 C2 118.8(12) . . ?
C3 C2 C1 121.8(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
