# 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 2021

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

data_mo_1201_12_0m
_database_code_depnum_ccdc_archive 'CCDC 1862674'
loop_
_audit_author_name
_audit_author_address
'ming fang'
;Hebei Normal University of Science & Technology
China
;
_audit_update_record             
;
2018-08-18 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_audit_creation_date             2017-12-06
_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         'C64 H64 Dy4 N12 O16, 4(C H4 O)'
_chemical_formula_sum            'C68 H80 Dy4 N12 O20'
_chemical_formula_weight         2035.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.7105(8)
_cell_length_b                   8.3984(3)
_cell_length_c                   30.9075(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.2013(11)
_cell_angle_gamma                90
_cell_volume                     7191.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.656
_shelx_estimated_absorpt_T_min   0.409
_exptl_absorpt_coefficient_mu    4.189
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0875 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.8086.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.26
_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  0.0746
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            55145
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.534
_diffrn_ambient_temperature      173.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5234
_reflns_number_total             6321
_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         1.887
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6321
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+30.5520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0671
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C28(H28), C8(H8), C10(H10), C27(H27), C25(H25), N2(H2), C20(H20),
 C3(H3), C23(H23), C12(H12), C19(H19), C18(H18), C13(H13), C5(H5A), C4(H4)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C33(H33A,H33B,
 H33C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
3.d Idealised tetrahedral OH refined as rotating group:
 O10(H10A), O9(H9)
;
_atom_sites_solution_hydrogens   geom
_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
Dy2 Dy 0.55328(2) 0.74457(3) 0.18945(2) 0.01849(7) Uani 1 1 d . . . . .
Dy1 Dy 0.58183(2) 0.70435(3) 0.31839(2) 0.01849(7) Uani 1 1 d . . . . .
O2 O 0.52347(11) 0.8666(4) 0.33814(11) 0.0203(7) Uani 1 1 d . . . . .
O5 O 0.58883(11) 0.5785(4) 0.25154(11) 0.0211(8) Uani 1 1 d . . . . .
O7 O 0.50983(11) 0.5777(4) 0.31147(11) 0.0205(8) Uani 1 1 d . . . . .
O8 O 0.56352(11) 0.8684(4) 0.25701(11) 0.0209(8) Uani 1 1 d . . . . .
O3 O 0.66300(12) 0.7458(4) 0.32954(12) 0.0259(8) Uani 1 1 d . . . . .
O6 O 0.54804(12) 0.6991(4) 0.11472(11) 0.0256(8) Uani 1 1 d . . . . .
O1 O 0.37070(12) 0.8862(4) 0.30562(13) 0.0278(8) Uani 1 1 d . . . . .
O4 O 0.59958(13) 0.5753(4) 0.39292(12) 0.0280(8) Uani 1 1 d . . . . .
N6 N 0.61684(14) 0.5401(5) 0.18055(14) 0.0225(9) Uani 1 1 d . . . . .
N3 N 0.61184(14) 0.9141(5) 0.37974(14) 0.0239(10) Uani 1 1 d . . . . .
N4 N 0.62624(14) 0.4354(5) 0.32795(14) 0.0208(9) Uani 1 1 d . . . . .
N1 N 0.44984(14) 1.0147(5) 0.35204(14) 0.0201(9) Uani 1 1 d . . . . .
O10 O 0.69731(13) 0.8679(6) 0.26691(14) 0.0468(12) Uani 1 1 d . . . . .
H10A H 0.671560 0.863382 0.246342 0.070 Uiso 1 1 calc GR . . . .
O9 O 0.53198(14) 0.5776(6) 0.43381(14) 0.0512(12) Uani 1 1 d . . . . .
H9 H 0.554956 0.590129 0.422005 0.077 Uiso 1 1 calc GR . . . .
C1 C 0.36286(19) 1.0209(7) 0.32987(19) 0.0321(13) Uani 1 1 d . . . . .
H1A H 0.341891 0.991782 0.349464 0.039 Uiso 1 1 calc R . . . .
H1B H 0.346208 1.104287 0.308792 0.039 Uiso 1 1 calc R . . . .
C17 C 0.64605(17) 0.3731(6) 0.36860(17) 0.0225(11) Uani 1 1 d . . . . .
N5 N 0.63722(14) 0.4377(5) 0.21614(14) 0.0240(10) Uani 1 1 d . . . . .
H5 H 0.658388 0.362579 0.215440 0.029 Uiso 1 1 calc R . . . .
C29 C 0.58259(17) 0.7151(6) 0.09408(17) 0.0232(11) Uani 1 1 d . . . . .
C26 C 0.65597(19) 0.7500(6) 0.04816(19) 0.0290(12) Uani 1 1 d . . . . .
C28 C 0.57580(19) 0.8076(7) 0.05505(18) 0.0307(13) Uani 1 1 d . . . . .
H28 H 0.545752 0.860022 0.043673 0.037 Uiso 1 1 calc R . . . .
C8 C 0.65367(18) 0.9241(6) 0.40790(18) 0.0240(11) Uani 1 1 d . . . . .
H8 H 0.656642 0.993084 0.432829 0.029 Uiso 1 1 calc R . . . .
C10 C 0.73751(17) 0.8494(6) 0.44090(18) 0.0271(12) Uani 1 1 d . . . . .
H10 H 0.736029 0.914545 0.465629 0.033 Uiso 1 1 calc R . . . .
C7 C 0.53445(17) 0.9766(6) 0.36846(17) 0.0194(11) Uani 1 1 d . . . . .
C27 C 0.6111(2) 0.8251(7) 0.03270(19) 0.0340(13) Uani 1 1 d . . . . .
H27 H 0.605029 0.889023 0.006451 0.041 Uiso 1 1 calc R . . . .
C25 C 0.66319(19) 0.6566(7) 0.08633(17) 0.0290(12) Uani 1 1 d . . . . .
H25 H 0.693141 0.602859 0.096913 0.035 Uiso 1 1 calc R . . . .
C14 C 0.69884(17) 0.7480(6) 0.36681(17) 0.0230(11) Uani 1 1 d . . . . .
N2 N 0.57750(14) 1.0115(5) 0.39206(15) 0.0265(10) Uani 1 1 d . . . . .
H2 H 0.584365 1.085638 0.412891 0.032 Uiso 1 1 calc R . . . .
C2 C 0.40993(18) 1.0842(6) 0.35786(18) 0.0248(12) Uani 1 1 d . . . . .
C20 C 0.67405(18) 0.2577(6) 0.29678(19) 0.0298(13) Uani 1 1 d . . . . .
H20 H 0.682412 0.217487 0.271086 0.036 Uiso 1 1 calc R . . . .
C31 C 0.5046(2) 0.4103(6) 0.3106(2) 0.0357(14) Uani 1 1 d . . . . .
H31A H 0.525634 0.364739 0.338012 0.054 Uiso 1 1 calc GR . . . .
H31B H 0.513637 0.367216 0.284445 0.054 Uiso 1 1 calc GR . . . .
H31C H 0.470971 0.382764 0.308699 0.054 Uiso 1 1 calc GR . . . .
C3 C 0.41186(19) 1.2082(6) 0.38816(18) 0.0282(12) Uani 1 1 d . . . . .
H3 H 0.383004 1.255069 0.391788 0.034 Uiso 1 1 calc R . . . .
C22 C 0.62053(16) 0.4689(5) 0.25031(17) 0.0188(11) Uani 1 1 d . . . . .
C16 C 0.6278(2) 0.4364(7) 0.40648(18) 0.0304(13) Uani 1 1 d . . . . .
H16A H 0.608069 0.354065 0.416202 0.036 Uiso 1 1 calc R . . . .
H16B H 0.655513 0.462031 0.432247 0.036 Uiso 1 1 calc R . . . .
C23 C 0.64019(18) 0.5418(6) 0.15003(18) 0.0252(12) Uani 1 1 d . . . . .
H23 H 0.667562 0.474280 0.154318 0.030 Uiso 1 1 calc R . . . .
C6 C 0.49322(17) 1.0659(6) 0.37712(17) 0.0211(11) Uani 1 1 d . . . . .
C12 C 0.78041(18) 0.6710(7) 0.40645(19) 0.0321(13) Uani 1 1 d . . . . .
H12 H 0.808146 0.607814 0.407508 0.038 Uiso 1 1 calc R . . . .
C11 C 0.78013(19) 0.7696(7) 0.44255(18) 0.0292(13) Uani 1 1 d . . . . .
C19 C 0.69455(18) 0.1944(6) 0.33897(19) 0.0293(13) Uani 1 1 d . . . . .
H19 H 0.717184 0.109701 0.342689 0.035 Uiso 1 1 calc R . . . .
C18 C 0.68151(19) 0.2566(6) 0.37536(18) 0.0273(12) Uani 1 1 d . . . . .
H18 H 0.696640 0.220076 0.404778 0.033 Uiso 1 1 calc R . . . .
C13 C 0.74136(18) 0.6622(7) 0.36893(19) 0.0304(13) Uani 1 1 d . . . . .
H13 H 0.743407 0.597211 0.344340 0.036 Uiso 1 1 calc R . . . .
C5 C 0.49784(19) 1.1887(6) 0.40779(18) 0.0267(12) Uani 1 1 d . . . . .
H5A H 0.528805 1.221796 0.424986 0.032 Uiso 1 1 calc R . . . .
C9 C 0.69668(16) 0.8389(6) 0.40482(17) 0.0208(11) Uani 1 1 d . . . . .
C24 C 0.62799(17) 0.6384(6) 0.10983(17) 0.0216(11) Uani 1 1 d . . . . .
C4 C 0.45652(19) 1.2625(6) 0.41299(19) 0.0287(12) Uani 1 1 d . . . . .
H4 H 0.458716 1.348934 0.433243 0.034 Uiso 1 1 calc R . . . .
C21 C 0.64132(16) 0.3802(6) 0.29299(16) 0.0199(11) Uani 1 1 d . . . . .
C15 C 0.8251(2) 0.7887(8) 0.4811(2) 0.0415(16) Uani 1 1 d . . . . .
H15A H 0.847039 0.864722 0.472615 0.062 Uiso 1 1 calc GR . . . .
H15B H 0.841223 0.685510 0.488004 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.815967 0.828390 0.507564 0.062 Uiso 1 1 calc GR . . . .
C30 C 0.6950(2) 0.7730(7) 0.0238(2) 0.0378(14) Uani 1 1 d . . . . .
H30A H 0.680274 0.777778 -0.008544 0.057 Uiso 1 1 calc GR . . . .
H30B H 0.717690 0.683460 0.030556 0.057 Uiso 1 1 calc GR . . . .
H30C H 0.712363 0.872465 0.033791 0.057 Uiso 1 1 calc GR . . . .
C33 C 0.5442(3) 0.6399(15) 0.4760(3) 0.105(4) Uani 1 1 d . U . . .
H33A H 0.553411 0.751805 0.474712 0.158 Uiso 1 1 calc GR . . . .
H33B H 0.571419 0.580122 0.494721 0.158 Uiso 1 1 calc GR . . . .
H33C H 0.516537 0.632567 0.488939 0.158 Uiso 1 1 calc GR . . . .
C32 C 0.5651(2) 1.0358(7) 0.2627(2) 0.0411(15) Uani 1 1 d . . . . .
H32A H 0.593182 1.078649 0.254177 0.062 Uiso 1 1 calc GR . . . .
H32B H 0.567607 1.061480 0.294139 0.062 Uiso 1 1 calc GR . . . .
H32C H 0.535568 1.083018 0.243651 0.062 Uiso 1 1 calc GR . . . .
C34 C 0.7325(2) 0.7678(11) 0.2560(2) 0.073(3) Uani 1 1 d . . . . .
H34A H 0.734527 0.791383 0.225543 0.109 Uiso 1 1 calc GR . . . .
H34B H 0.723227 0.656128 0.257828 0.109 Uiso 1 1 calc GR . . . .
H34C H 0.763936 0.786704 0.277252 0.109 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy2 Dy1 3.8670(4) . ?
Dy2 Dy1 3.8375(3) 2_655 ?
Dy2 O2 2.376(3) 2_655 ?
Dy2 O5 2.375(3) . ?
Dy2 O7 2.285(3) 2_655 ?
Dy2 O8 2.282(3) . ?
Dy2 O6 2.307(3) . ?
Dy2 O1 2.456(3) 2_655 ?
Dy2 N6 2.573(4) . ?
Dy2 N1 2.596(4) 2_655 ?
Dy1 O2 2.361(3) . ?
Dy1 O5 2.376(3) . ?
Dy1 O7 2.284(3) . ?
Dy1 O8 2.292(3) . ?
Dy1 O3 2.291(3) . ?
Dy1 O4 2.475(3) . ?
Dy1 N3 2.566(4) . ?
Dy1 N4 2.573(4) . ?
O2 C7 1.295(6) . ?
O5 C22 1.302(5) . ?
O7 C31 1.413(6) . ?
O8 C32 1.416(6) . ?
O3 C14 1.328(6) . ?
O6 C29 1.319(6) . ?
O1 C1 1.407(6) . ?
O4 C16 1.420(6) . ?
N6 N5 1.398(6) . ?
N6 C23 1.293(6) . ?
N3 C8 1.288(6) . ?
N3 N2 1.408(5) . ?
N4 C17 1.342(6) . ?
N4 C21 1.347(6) . ?
N1 C2 1.340(6) . ?
N1 C6 1.353(6) . ?
O10 C34 1.420(8) . ?
O9 C33 1.363(9) . ?
C1 C2 1.498(7) . ?
C17 C16 1.499(7) . ?
C17 C18 1.388(7) . ?
N5 C22 1.296(6) . ?
C29 C28 1.405(7) . ?
C29 C24 1.421(7) . ?
C26 C27 1.400(8) . ?
C26 C25 1.387(8) . ?
C26 C30 1.517(7) . ?
C28 C27 1.377(7) . ?
C8 C9 1.452(7) . ?
C10 C11 1.384(7) . ?
C10 C9 1.393(7) . ?
C7 N2 1.293(6) . ?
C7 C6 1.484(7) . ?
C25 C24 1.399(7) . ?
C14 C13 1.404(7) . ?
C14 C9 1.416(7) . ?
C2 C3 1.392(7) . ?
C20 C19 1.388(7) . ?
C20 C21 1.377(7) . ?
C3 C4 1.387(7) . ?
C22 C21 1.496(7) . ?
C23 C24 1.448(7) . ?
C6 C5 1.383(7) . ?
C12 C11 1.391(8) . ?
C12 C13 1.388(7) . ?
C11 C15 1.518(7) . ?
C19 C18 1.378(8) . ?
C5 C4 1.384(7) . ?

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
Dy1 Dy2 Dy1 89.717(7) 2_655 . ?
O2 Dy2 Dy1 35.76(8) 2_655 2_655 ?
O2 Dy2 Dy1 109.49(8) 2_655 . ?
O2 Dy2 O1 122.60(11) 2_655 2_655 ?
O2 Dy2 N6 150.05(13) 2_655 . ?
O2 Dy2 N1 62.43(11) 2_655 2_655 ?
O5 Dy2 Dy1 35.53(8) . . ?
O5 Dy2 Dy1 102.27(8) . 2_655 ?
O5 Dy2 O2 134.81(11) . 2_655 ?
O5 Dy2 O1 92.74(12) . 2_655 ?
O5 Dy2 N6 61.82(12) . . ?
O5 Dy2 N1 149.78(12) . 2_655 ?
O7 Dy2 Dy1 84.98(9) 2_655 . ?
O7 Dy2 Dy1 32.88(8) 2_655 2_655 ?
O7 Dy2 O2 66.58(11) 2_655 2_655 ?
O7 Dy2 O5 79.70(12) 2_655 . ?
O7 Dy2 O6 92.44(12) 2_655 . ?
O7 Dy2 O1 170.79(11) 2_655 2_655 ?
O7 Dy2 N6 99.88(12) 2_655 . ?
O7 Dy2 N1 127.26(12) 2_655 2_655 ?
O8 Dy2 Dy1 32.34(8) . . ?
O8 Dy2 Dy1 89.06(8) . 2_655 ?
O8 Dy2 O2 90.96(11) . 2_655 ?
O8 Dy2 O5 66.64(11) . . ?
O8 Dy2 O7 101.69(12) . 2_655 ?
O8 Dy2 O6 161.93(12) . . ?
O8 Dy2 O1 79.81(12) . 2_655 ?
O8 Dy2 N6 118.51(12) . . ?
O8 Dy2 N1 91.90(12) . 2_655 ?
O6 Dy2 Dy1 163.32(9) . . ?
O6 Dy2 Dy1 97.05(8) . 2_655 ?
O6 Dy2 O2 84.33(12) . 2_655 ?
O6 Dy2 O5 127.80(12) . . ?
O6 Dy2 O1 88.04(12) . 2_655 ?
O6 Dy2 N6 69.15(13) . . ?
O6 Dy2 N1 70.45(13) . 2_655 ?
O1 Dy2 Dy1 156.06(8) 2_655 2_655 ?
O1 Dy2 Dy1 91.93(9) 2_655 . ?
O1 Dy2 N6 71.70(12) 2_655 . ?
O1 Dy2 N1 61.45(12) 2_655 2_655 ?
N6 Dy2 Dy1 95.01(9) . . ?
N6 Dy2 Dy1 131.92(9) . 2_655 ?
N6 Dy2 N1 117.65(12) . 2_655 ?
N1 Dy2 Dy1 123.77(9) 2_655 . ?
N1 Dy2 Dy1 98.18(8) 2_655 2_655 ?
Dy2 Dy1 Dy2 89.402(7) 2_655 . ?
O2 Dy1 Dy2 104.06(8) . . ?
O2 Dy1 Dy2 36.04(8) . 2_655 ?
O2 Dy1 O5 135.18(11) . . ?
O2 Dy1 O4 89.95(12) . . ?
O2 Dy1 N3 62.37(12) . . ?
O2 Dy1 N4 147.27(12) . . ?
O5 Dy1 Dy2 107.39(8) . 2_655 ?
O5 Dy1 Dy2 35.52(8) . . ?
O5 Dy1 O4 124.81(11) . . ?
O5 Dy1 N3 149.26(12) . . ?
O5 Dy1 N4 63.69(12) . . ?
O7 Dy1 Dy2 90.12(9) . . ?
O7 Dy1 Dy2 32.88(8) . 2_655 ?
O7 Dy1 O2 66.85(11) . . ?
O7 Dy1 O5 89.55(12) . . ?
O7 Dy1 O8 101.37(11) . . ?
O7 Dy1 O3 160.83(12) . . ?
O7 Dy1 O4 81.00(12) . . ?
O7 Dy1 N3 120.61(12) . . ?
O7 Dy1 N4 90.62(12) . . ?
O8 Dy1 Dy2 83.46(8) . 2_655 ?
O8 Dy1 Dy2 32.19(8) . . ?
O8 Dy1 O2 80.95(12) . . ?
O8 Dy1 O5 66.48(11) . . ?
O8 Dy1 O4 168.65(11) . . ?
O8 Dy1 N3 99.13(13) . . ?
O8 Dy1 N4 128.48(12) . . ?
O3 Dy1 Dy2 94.25(9) . . ?
O3 Dy1 Dy2 165.35(9) . 2_655 ?
O3 Dy1 O2 129.51(11) . . ?
O3 Dy1 O5 83.33(12) . . ?
O3 Dy1 O8 92.09(12) . . ?
O3 Dy1 O4 88.48(12) . . ?
O3 Dy1 N3 69.71(12) . . ?
O3 Dy1 N4 70.26(12) . . ?
O4 Dy1 Dy2 93.18(8) . 2_655 ?
O4 Dy1 Dy2 159.02(8) . . ?
O4 Dy1 N3 70.46(13) . . ?
O4 Dy1 N4 62.20(12) . . ?
N3 Dy1 Dy2 129.86(10) . . ?
N3 Dy1 Dy2 97.14(9) . 2_655 ?
N3 Dy1 N4 117.24(13) . . ?
N4 Dy1 Dy2 99.19(9) . . ?
N4 Dy1 Dy2 123.15(9) . 2_655 ?
Dy1 O2 Dy2 108.21(12) . 2_655 ?
C7 O2 Dy2 126.5(3) . 2_655 ?
C7 O2 Dy1 123.0(3) . . ?
Dy2 O5 Dy1 108.95(12) . . ?
C22 O5 Dy2 123.2(3) . . ?
C22 O5 Dy1 124.0(3) . . ?
Dy1 O7 Dy2 114.24(13) . 2_655 ?
C31 O7 Dy2 122.0(3) . 2_655 ?
C31 O7 Dy1 123.6(3) . . ?
Dy2 O8 Dy1 115.47(14) . . ?
C32 O8 Dy2 123.9(3) . . ?
C32 O8 Dy1 120.1(3) . . ?
C14 O3 Dy1 131.2(3) . . ?
C29 O6 Dy2 127.4(3) . . ?
C1 O1 Dy2 128.3(3) . 2_655 ?
C16 O4 Dy1 126.6(3) . . ?
N5 N6 Dy2 119.3(3) . . ?
C23 N6 Dy2 126.1(3) . . ?
C23 N6 N5 113.0(4) . . ?
C8 N3 Dy1 128.1(3) . . ?
C8 N3 N2 112.0(4) . . ?
N2 N3 Dy1 118.4(3) . . ?
C17 N4 Dy1 121.7(3) . . ?
C17 N4 C21 118.1(4) . . ?
C21 N4 Dy1 117.6(3) . . ?
C2 N1 Dy2 121.8(3) . 2_655 ?
C2 N1 C6 118.4(4) . . ?
C6 N1 Dy2 117.9(3) . 2_655 ?
O1 C1 C2 110.3(4) . . ?
N4 C17 C16 116.4(4) . . ?
N4 C17 C18 122.0(5) . . ?
C18 C17 C16 121.6(5) . . ?
C22 N5 N6 110.4(4) . . ?
O6 C29 C28 121.3(4) . . ?
O6 C29 C24 121.8(4) . . ?
C28 C29 C24 116.9(5) . . ?
C27 C26 C30 120.4(5) . . ?
C25 C26 C27 117.7(5) . . ?
C25 C26 C30 121.9(5) . . ?
C27 C28 C29 122.4(5) . . ?
N3 C8 C9 125.6(5) . . ?
C11 C10 C9 123.3(5) . . ?
O2 C7 C6 115.9(4) . . ?
N2 C7 O2 125.8(4) . . ?
N2 C7 C6 118.2(4) . . ?
C28 C27 C26 120.9(5) . . ?
C26 C25 C24 122.4(5) . . ?
O3 C14 C13 120.0(5) . . ?
O3 C14 C9 122.3(4) . . ?
C13 C14 C9 117.7(5) . . ?
C7 N2 N3 110.4(4) . . ?
N1 C2 C1 116.2(4) . . ?
N1 C2 C3 122.1(5) . . ?
C3 C2 C1 121.7(5) . . ?
C21 C20 C19 118.5(5) . . ?
C4 C3 C2 119.1(5) . . ?
O5 C22 C21 116.5(4) . . ?
N5 C22 O5 125.3(5) . . ?
N5 C22 C21 118.1(4) . . ?
O4 C16 C17 110.5(4) . . ?
N6 C23 C24 125.3(5) . . ?
N1 C6 C7 113.2(4) . . ?
N1 C6 C5 122.6(4) . . ?
C5 C6 C7 124.3(4) . . ?
C13 C12 C11 121.9(5) . . ?
C10 C11 C12 116.7(5) . . ?
C10 C11 C15 122.6(5) . . ?
C12 C11 C15 120.7(5) . . ?
C18 C19 C20 118.8(5) . . ?
C19 C18 C17 119.3(5) . . ?
C12 C13 C14 120.9(5) . . ?
C6 C5 C4 118.8(5) . . ?
C10 C9 C8 117.9(5) . . ?
C10 C9 C14 119.2(5) . . ?
C14 C9 C8 122.9(4) . . ?
C29 C24 C23 122.8(4) . . ?
C25 C24 C29 119.7(5) . . ?
C25 C24 C23 117.5(4) . . ?
C5 C4 C3 119.0(5) . . ?
N4 C21 C20 123.0(5) . . ?
N4 C21 C22 113.5(4) . . ?
C20 C21 C22 123.5(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
Dy2 O2 C7 N2 159.6(4) 2_655 . . . ?
Dy2 O2 C7 C6 -18.6(6) 2_655 . . . ?
Dy2 O5 C22 N5 1.1(7) . . . . ?
Dy2 O5 C22 C21 176.9(3) . . . . ?
Dy2 O6 C29 C28 -127.2(4) . . . . ?
Dy2 O6 C29 C24 53.6(6) . . . . ?
Dy2 O1 C1 C2 6.1(7) 2_655 . . . ?
Dy2 N6 N5 C22 -2.1(5) . . . . ?
Dy2 N6 C23 C24 -13.8(7) . . . . ?
Dy2 N1 C2 C1 -14.7(6) 2_655 . . . ?
Dy2 N1 C2 C3 165.3(4) 2_655 . . . ?
Dy2 N1 C6 C7 13.6(5) 2_655 . . . ?
Dy2 N1 C6 C5 -166.0(4) 2_655 . . . ?
Dy1 O2 C7 N2 -0.9(7) . . . . ?
Dy1 O2 C7 C6 -179.2(3) . . . . ?
Dy1 O5 C22 N5 -154.3(4) . . . . ?
Dy1 O5 C22 C21 21.6(5) . . . . ?
Dy1 O3 C14 C13 132.1(4) . . . . ?
Dy1 O3 C14 C9 -49.9(6) . . . . ?
Dy1 O4 C16 C17 -0.6(6) . . . . ?
Dy1 N3 C8 C9 14.5(7) . . . . ?
Dy1 N3 N2 C7 -0.7(5) . . . . ?
Dy1 N4 C17 C16 19.5(6) . . . . ?
Dy1 N4 C17 C18 -160.4(4) . . . . ?
Dy1 N4 C21 C20 165.5(4) . . . . ?
Dy1 N4 C21 C22 -12.3(5) . . . . ?
O2 C7 N2 N3 1.1(7) . . . . ?
O2 C7 C6 N1 1.3(6) . . . . ?
O2 C7 C6 C5 -179.2(5) . . . . ?
O5 C22 C21 N4 -4.3(6) . . . . ?
O5 C22 C21 C20 177.9(5) . . . . ?
O3 C14 C13 C12 175.8(5) . . . . ?
O3 C14 C9 C8 6.2(8) . . . . ?
O3 C14 C9 C10 -173.1(4) . . . . ?
O6 C29 C28 C27 -179.5(5) . . . . ?
O6 C29 C24 C25 178.8(5) . . . . ?
O6 C29 C24 C23 -1.9(8) . . . . ?
O1 C1 C2 N1 6.0(7) . . . . ?
O1 C1 C2 C3 -174.0(5) . . . . ?
N6 N5 C22 O5 0.8(7) . . . . ?
N6 N5 C22 C21 -175.0(4) . . . . ?
N6 C23 C24 C29 -15.1(8) . . . . ?
N6 C23 C24 C25 164.3(5) . . . . ?
N3 C8 C9 C10 -172.6(5) . . . . ?
N3 C8 C9 C14 8.0(8) . . . . ?
N4 C17 C16 O4 -12.0(6) . . . . ?
N4 C17 C18 C19 -4.6(8) . . . . ?
N1 C2 C3 C4 0.4(8) . . . . ?
N1 C6 C5 C4 -0.2(8) . . . . ?
C1 C2 C3 C4 -179.6(5) . . . . ?
C17 N4 C21 C20 3.5(7) . . . . ?
C17 N4 C21 C22 -174.2(4) . . . . ?
N5 N6 C23 C24 -178.9(5) . . . . ?
N5 C22 C21 N4 171.9(4) . . . . ?
N5 C22 C21 C20 -5.9(7) . . . . ?
C29 C28 C27 C26 0.1(9) . . . . ?
C26 C25 C24 C29 1.3(8) . . . . ?
C26 C25 C24 C23 -178.1(5) . . . . ?
C28 C29 C24 C25 -0.4(7) . . . . ?
C28 C29 C24 C23 178.9(5) . . . . ?
C8 N3 N2 C7 -167.7(4) . . . . ?
C7 C6 C5 C4 -179.7(5) . . . . ?
C27 C26 C25 C24 -1.3(8) . . . . ?
C25 C26 C27 C28 0.6(8) . . . . ?
N2 N3 C8 C9 180.0(5) . . . . ?
N2 C7 C6 N1 -177.1(4) . . . . ?
N2 C7 C6 C5 2.5(8) . . . . ?
C2 N1 C6 C7 178.4(4) . . . . ?
C2 N1 C6 C5 -1.2(7) . . . . ?
C2 C3 C4 C5 -1.8(8) . . . . ?
C20 C19 C18 C17 4.2(8) . . . . ?
C16 C17 C18 C19 175.4(5) . . . . ?
C23 N6 N5 C22 164.0(4) . . . . ?
C6 N1 C2 C1 -178.9(5) . . . . ?
C6 N1 C2 C3 1.1(7) . . . . ?
C6 C7 N2 N3 179.3(4) . . . . ?
C6 C5 C4 C3 1.7(8) . . . . ?
C11 C10 C9 C8 177.9(5) . . . . ?
C11 C10 C9 C14 -2.8(8) . . . . ?
C11 C12 C13 C14 -2.9(9) . . . . ?
C19 C20 C21 N4 -3.9(8) . . . . ?
C19 C20 C21 C22 173.7(5) . . . . ?
C18 C17 C16 O4 167.9(5) . . . . ?
C13 C14 C9 C8 -175.8(5) . . . . ?
C13 C14 C9 C10 4.9(7) . . . . ?
C13 C12 C11 C10 5.0(8) . . . . ?
C13 C12 C11 C15 -174.1(5) . . . . ?
C9 C10 C11 C12 -2.2(8) . . . . ?
C9 C10 C11 C15 176.9(5) . . . . ?
C9 C14 C13 C12 -2.2(8) . . . . ?
C24 C29 C28 C27 -0.2(8) . . . . ?
C21 N4 C17 C16 -179.3(4) . . . . ?
C21 N4 C17 C18 0.8(7) . . . . ?
C21 C20 C19 C18 -0.2(8) . . . . ?
C30 C26 C27 C28 -178.7(5) . . . . ?
C30 C26 C25 C24 178.0(5) . . . . ?

_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_1214_9_0m
_database_code_depnum_ccdc_archive 'CCDC 1862672'
loop_
_audit_author_name
_audit_author_address
'Ming Fang'
;Hebei Normal University of Science  Technology
China
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_audit_creation_date             2021-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H64 Gd4 N12 O16, 4(C H4 O)'
_chemical_formula_sum            'C68 H80 Gd4 N12 O20'
_chemical_formula_weight         2014.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.8296(8)
_cell_length_b                   8.3601(3)
_cell_length_c                   30.9973(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.3149(10)
_cell_angle_gamma                90
_cell_volume                     7205.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.383
_exptl_absorpt_coefficient_mu    3.715
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0813 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.7882.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3952
_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  0.0871
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            50891
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         2.249
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                5459
_reflns_number_total             7389
_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       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.856
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7389
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C29(H29), C18(H18), C8(H8), C3(H3), C27(H27), C23(H23),
 C14(H14), C12(H12), C26(H26), C5(H5A), C11(H11), C20(H20), C4(H4), C19(H19)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C15(H15A,H15B,H15C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
3.d Idealised tetrahedral OH refined as rotating group:
 O9(H9), O8(H8A)
;
_atom_sites_solution_hydrogens   geom
_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
Gd2 Gd 0.41746(2) 0.20557(4) 0.68140(2) 0.02005(10) Uani 1 1 d . . . . .
Gd1 Gd 0.55317(2) 0.24516(3) 0.68883(2) 0.02007(10) Uani 1 1 d . . . . .
O2 O 0.47574(13) 0.3691(5) 0.66066(13) 0.0229(9) Uani 1 1 d . . . . .
O3 O 0.33562(14) 0.2499(5) 0.66959(15) 0.0266(10) Uani 1 1 d . . . . .
O1 O 0.62872(14) 0.3928(5) 0.69372(14) 0.0270(10) Uani 1 1 d . . . . .
O7 O 0.48991(13) 0.0753(5) 0.68843(13) 0.0239(9) Uani 1 1 d . . . . .
O5 O 0.40999(13) 0.0779(5) 0.74840(12) 0.0215(9) Uani 1 1 d . . . . .
O6 O 0.45154(14) 0.1970(5) 0.88627(14) 0.0251(9) Uani 1 1 d . . . . .
O24 O 0.56357(13) 0.3722(5) 0.75721(13) 0.0228(9) Uani 1 1 d . . . . .
C7 C 0.46503(19) 0.4783(7) 0.63031(19) 0.0195(13) Uani 1 1 d . . . . .
O4 O 0.39970(15) 0.0700(5) 0.60709(14) 0.0281(10) Uani 1 1 d . . . . .
O9 O 0.30329(15) 0.3708(6) 0.73434(15) 0.0398(12) Uani 1 1 d . . . . .
H9 H 0.311260 0.334572 0.712050 0.060 Uiso 1 1 calc GR . . . .
N2 N 0.42231(17) 0.5131(6) 0.60665(17) 0.0255(12) Uani 1 1 d . . . . .
H2 H 0.415520 0.587530 0.585842 0.031 Uiso 1 1 calc R . . . .
O8 O 0.46730(16) 0.0794(7) 0.56632(15) 0.0454(13) Uani 1 1 d . . . . .
H8A H 0.442520 0.072208 0.575603 0.068 Uiso 1 1 calc GR . . . .
N3 N 0.38774(16) 0.4144(6) 0.61891(17) 0.0233(11) Uani 1 1 d . . . . .
N6 N 0.38211(16) 0.0428(6) 0.81974(16) 0.0213(11) Uani 1 1 d . . . . .
N5 N 0.36138(17) -0.0611(6) 0.78372(16) 0.0261(12) Uani 1 1 d . . . . .
H5 H 0.340189 -0.136198 0.784359 0.031 Uiso 1 1 calc R . . . .
C6 C 0.5061(2) 0.5681(7) 0.6214(2) 0.0228(13) Uani 1 1 d . . . . .
C29 C 0.3358(2) 0.1579(8) 0.9135(2) 0.0281(15) Uani 1 1 d . . . . .
H29 H 0.305888 0.104528 0.902711 0.034 Uiso 1 1 calc R . . . .
C18 C 0.3171(2) -0.2471(7) 0.6254(2) 0.0293(15) Uani 1 1 d . . . . .
H18 H 0.301901 -0.285014 0.596170 0.035 Uiso 1 1 calc R . . . .
C25 C 0.4169(2) 0.2132(7) 0.9069(2) 0.0230(13) Uani 1 1 d . . . . .
C28 C 0.3431(2) 0.2510(7) 0.9515(2) 0.0251(14) Uani 1 1 d . . . . .
C8 C 0.34604(19) 0.4243(7) 0.5911(2) 0.0229(13) Uani 1 1 d . . . . .
H8 H 0.343121 0.492287 0.565988 0.027 Uiso 1 1 calc R . . . .
C3 C 0.5864(2) 0.7117(7) 0.6106(2) 0.0270(14) Uani 1 1 d . . . . .
H3 H 0.614959 0.759854 0.606861 0.032 Uiso 1 1 calc R . . . .
C27 C 0.3883(2) 0.3248(8) 0.9674(2) 0.0312(15) Uani 1 1 d . . . . .
H27 H 0.394469 0.388748 0.993671 0.037 Uiso 1 1 calc R . . . .
C21 C 0.35753(19) -0.1220(7) 0.70741(19) 0.0208(13) Uani 1 1 d . . . . .
C22 C 0.3781(2) -0.0298(7) 0.7496(2) 0.0215(13) Uani 1 1 d . . . . .
C30 C 0.3042(2) 0.2758(8) 0.9755(2) 0.0360(17) Uani 1 1 d . . . . .
H30A H 0.286547 0.374431 0.964730 0.054 Uiso 1 1 calc GR . . . .
H30B H 0.318894 0.283996 1.007728 0.054 Uiso 1 1 calc GR . . . .
H30C H 0.281937 0.184866 0.969467 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.3586(2) 0.0436(7) 0.8502(2) 0.0250(14) Uani 1 1 d . . . . .
H23 H 0.331202 -0.023680 0.845799 0.030 Uiso 1 1 calc R . . . .
C14 C 0.2621(2) 0.3538(7) 0.5578(2) 0.0273(15) Uani 1 1 d . U . . .
H14 H 0.263641 0.418604 0.532989 0.033 Uiso 1 1 calc R . . . .
N1 N 0.54937(16) 0.5184(6) 0.64676(16) 0.0207(11) Uani 1 1 d . . . . .
C13 C 0.2196(2) 0.2742(7) 0.5568(2) 0.0268(15) Uani 1 1 d . . . . .
N4 N 0.37259(16) -0.0655(6) 0.67241(16) 0.0212(11) Uani 1 1 d . . . . .
C24 C 0.3714(2) 0.1399(7) 0.8904(2) 0.0242(13) Uani 1 1 d . . . . .
C12 C 0.2186(2) 0.1800(8) 0.5930(2) 0.0312(15) Uani 1 1 d . . . . .
H12 H 0.190382 0.119833 0.592222 0.037 Uiso 1 1 calc R . . . .
C10 C 0.3002(2) 0.2527(7) 0.6327(2) 0.0240(14) Uani 1 1 d . . . . .
C26 C 0.4236(2) 0.3052(8) 0.9454(2) 0.0289(15) Uani 1 1 d . . . . .
H26 H 0.453706 0.356689 0.956917 0.035 Uiso 1 1 calc R . . . .
C17 C 0.3528(2) -0.1293(7) 0.6318(2) 0.0246(13) Uani 1 1 d . . . . .
C5 C 0.5012(2) 0.6901(7) 0.5905(2) 0.0265(14) Uani 1 1 d . . . . .
H5A H 0.470225 0.721883 0.573183 0.032 Uiso 1 1 calc R . . . .
C11 C 0.2574(2) 0.1701(8) 0.6307(2) 0.0285(15) Uani 1 1 d . . . . .
H11 H 0.254870 0.106539 0.655356 0.034 Uiso 1 1 calc R . . . .
C20 C 0.3244(2) -0.2417(8) 0.7038(2) 0.0335(16) Uani 1 1 d . . . . .
H20 H 0.315526 -0.279142 0.729467 0.040 Uiso 1 1 calc R . . . .
C4 C 0.5417(2) 0.7646(8) 0.5854(2) 0.0301(15) Uani 1 1 d . . . . .
H4 H 0.539312 0.850815 0.564943 0.036 Uiso 1 1 calc R . . . .
C2 C 0.5893(2) 0.5893(7) 0.6410(2) 0.0243(14) Uani 1 1 d . . . . .
C1 C 0.6365(2) 0.5268(8) 0.6690(2) 0.0342(16) Uani 1 1 d . . . . .
H1A H 0.657181 0.496261 0.649405 0.041 Uiso 1 1 calc R . . . .
H1B H 0.653212 0.611471 0.689641 0.041 Uiso 1 1 calc R . . . .
C9 C 0.30308(19) 0.3415(7) 0.5945(2) 0.0231(13) Uani 1 1 d . . . . .
C19 C 0.3041(2) -0.3074(8) 0.6620(2) 0.0307(15) Uani 1 1 d . . . . .
H19 H 0.281676 -0.392704 0.658636 0.037 Uiso 1 1 calc R . . . .
C15 C 0.1749(2) 0.2949(9) 0.5176(2) 0.0388(18) Uani 1 1 d . . . . .
H15A H 0.154114 0.377666 0.524976 0.058 Uiso 1 1 calc GR . . . .
H15B H 0.157223 0.193533 0.511903 0.058 Uiso 1 1 calc GR . . . .
H15C H 0.184553 0.326841 0.490836 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.3716(2) -0.0687(8) 0.5940(2) 0.0299(15) Uani 1 1 d . . . . .
H16A H 0.391335 -0.152654 0.584969 0.036 Uiso 1 1 calc R . . . .
H16B H 0.344276 -0.043807 0.567945 0.036 Uiso 1 1 calc R . . . .
C32 C 0.5654(3) 0.5408(8) 0.7636(2) 0.0418(18) Uani 1 1 d . . . . .
H32A H 0.532651 0.582824 0.758282 0.063 Uiso 1 1 calc GR . . . .
H32B H 0.581217 0.590327 0.742582 0.063 Uiso 1 1 calc GR . . . .
H32C H 0.583621 0.565315 0.794313 0.063 Uiso 1 1 calc GR . . . .
C34 C 0.2688(3) 0.2679(12) 0.7450(3) 0.065(3) Uani 1 1 d . . . . .
H34A H 0.237079 0.288957 0.724589 0.097 Uiso 1 1 calc GR . . . .
H34B H 0.267633 0.287237 0.775845 0.097 Uiso 1 1 calc GR . . . .
H34C H 0.277790 0.156310 0.741794 0.097 Uiso 1 1 calc GR . . . .
C31 C 0.4956(2) -0.0928(8) 0.6892(3) 0.0397(18) Uani 1 1 d . . . . .
H31A H 0.485116 -0.137337 0.714370 0.060 Uiso 1 1 calc GR . . . .
H31B H 0.529471 -0.119275 0.692729 0.060 Uiso 1 1 calc GR . . . .
H31C H 0.476018 -0.138268 0.661157 0.060 Uiso 1 1 calc GR . . . .
C33 C 0.4555(3) 0.1415(17) 0.5245(3) 0.103(4) Uani 1 1 d . U . . .
H33A H 0.429562 0.077924 0.505217 0.154 Uiso 1 1 calc GR . . . .
H33B H 0.483641 0.139409 0.512402 0.154 Uiso 1 1 calc GR . . . .
H33C H 0.444595 0.252215 0.525461 0.154 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd2 Gd1 3.8723(4) . ?
Gd2 Gd1 3.8998(4) 2_656 ?
Gd2 O2 2.382(4) . ?
Gd2 O3 2.320(4) . ?
Gd2 O7 2.314(4) . ?
Gd2 O5 2.395(4) . ?
Gd2 O24 2.304(4) 2_656 ?
Gd2 O4 2.496(4) . ?
Gd2 N3 2.580(5) . ?
Gd2 N4 2.588(5) . ?
Gd1 O2 2.406(4) . ?
Gd1 O1 2.473(4) . ?
Gd1 O7 2.309(4) . ?
Gd1 O5 2.403(4) 2_656 ?
Gd1 O6 2.331(4) 2_656 ?
Gd1 O24 2.318(4) . ?
Gd1 N6 2.584(5) 2_656 ?
Gd1 N1 2.618(5) . ?
O2 C7 1.289(7) . ?
O3 C10 1.316(7) . ?
O1 C1 1.409(7) . ?
O7 C31 1.414(8) . ?
O5 C22 1.295(7) . ?
O6 C25 1.327(7) . ?
O24 C32 1.422(8) . ?
C7 N2 1.289(7) . ?
C7 C6 1.487(8) . ?
O4 C16 1.412(7) . ?
O9 C34 1.418(9) . ?
N2 N3 1.421(6) . ?
O8 C33 1.355(10) . ?
N3 C8 1.283(7) . ?
N6 N5 1.416(7) . ?
N6 C23 1.299(7) . ?
N5 C22 1.300(7) . ?
C6 N1 1.353(7) . ?
C6 C5 1.380(8) . ?
C29 C28 1.379(9) . ?
C29 C24 1.408(8) . ?
C18 C17 1.400(9) . ?
C18 C19 1.381(9) . ?
C25 C24 1.417(8) . ?
C25 C26 1.388(9) . ?
C28 C27 1.407(9) . ?
C28 C30 1.516(9) . ?
C8 C9 1.446(8) . ?
C3 C4 1.391(9) . ?
C3 C2 1.379(9) . ?
C27 C26 1.379(9) . ?
C21 C22 1.498(8) . ?
C21 N4 1.355(7) . ?
C21 C20 1.367(8) . ?
C23 C24 1.446(8) . ?
C14 C13 1.388(9) . ?
C14 C9 1.411(8) . ?
N1 C2 1.347(7) . ?
C13 C12 1.379(9) . ?
C13 C15 1.530(8) . ?
N4 C17 1.347(7) . ?
C12 C11 1.391(9) . ?
C10 C11 1.400(8) . ?
C10 C9 1.421(9) . ?
C17 C16 1.503(9) . ?
C5 C4 1.371(9) . ?
C20 C19 1.387(9) . ?
C2 C1 1.502(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd1 Gd2 Gd1 89.469(9) . 2_656 ?
O2 Gd2 Gd1 36.24(9) . . ?
O2 Gd2 Gd1 104.67(10) . 2_656 ?
O2 Gd2 O5 136.14(13) . . ?
O2 Gd2 O4 89.93(14) . . ?
O2 Gd2 N3 61.78(14) . . ?
O2 Gd2 N4 147.30(14) . . ?
O3 Gd2 Gd1 94.82(11) . 2_656 ?
O3 Gd2 Gd1 164.85(10) . . ?
O3 Gd2 O2 128.77(14) . . ?
O3 Gd2 O5 83.54(14) . . ?
O3 Gd2 O4 88.55(15) . . ?
O3 Gd2 N3 69.59(15) . . ?
O3 Gd2 N4 70.38(14) . . ?
O7 Gd2 Gd1 89.89(10) . 2_656 ?
O7 Gd2 Gd1 33.07(10) . . ?
O7 Gd2 O2 67.17(14) . . ?
O7 Gd2 O3 160.92(14) . . ?
O7 Gd2 O5 89.67(14) . . ?
O7 Gd2 O4 80.41(14) . . ?
O7 Gd2 N3 120.10(14) . . ?
O7 Gd2 N4 90.64(14) . . ?
O5 Gd2 Gd1 107.90(9) . . ?
O5 Gd2 Gd1 35.71(9) . 2_656 ?
O5 Gd2 O4 123.69(14) . . ?
O5 Gd2 N3 149.83(15) . . ?
O5 Gd2 N4 63.02(14) . . ?
O24 Gd2 Gd1 32.59(10) 2_656 2_656 ?
O24 Gd2 Gd1 83.31(9) 2_656 . ?
O24 Gd2 O2 81.11(14) 2_656 . ?
O24 Gd2 O3 92.50(14) 2_656 . ?
O24 Gd2 O7 101.25(14) 2_656 . ?
O24 Gd2 O5 67.00(13) 2_656 . ?
O24 Gd2 O4 169.30(14) 2_656 . ?
O24 Gd2 N3 99.80(15) 2_656 . ?
O24 Gd2 N4 128.40(14) 2_656 . ?
O4 Gd2 Gd1 157.86(10) . 2_656 ?
O4 Gd2 Gd1 92.95(10) . . ?
O4 Gd2 N3 70.59(15) . . ?
O4 Gd2 N4 61.85(14) . . ?
N3 Gd2 Gd1 96.70(10) . . ?
N3 Gd2 Gd1 130.96(11) . 2_656 ?
N3 Gd2 N4 117.02(15) . . ?
N4 Gd2 Gd1 98.72(11) . 2_656 ?
N4 Gd2 Gd1 123.35(10) . . ?
Gd2 Gd1 Gd2 89.700(9) . 2_656 ?
O2 Gd1 Gd2 35.83(9) . . ?
O2 Gd1 Gd2 109.80(10) . 2_656 ?
O2 Gd1 O1 121.68(13) . . ?
O2 Gd1 N6 150.52(14) . 2_656 ?
O2 Gd1 N1 62.02(13) . . ?
O1 Gd1 Gd2 91.79(10) . 2_656 ?
O1 Gd1 Gd2 154.96(10) . . ?
O1 Gd1 N6 71.63(15) . 2_656 ?
O1 Gd1 N1 61.02(14) . . ?
O7 Gd1 Gd2 33.15(10) . . ?
O7 Gd1 Gd2 84.79(10) . 2_656 ?
O7 Gd1 O2 66.86(13) . . ?
O7 Gd1 O1 171.47(13) . . ?
O7 Gd1 O5 79.98(14) . 2_656 ?
O7 Gd1 O6 92.92(14) . 2_656 ?
O7 Gd1 O24 101.40(14) . . ?
O7 Gd1 N6 100.81(15) . 2_656 ?
O7 Gd1 N1 127.22(14) . . ?
O5 Gd1 Gd2 102.81(9) 2_656 . ?
O5 Gd1 Gd2 35.55(9) 2_656 2_656 ?
O5 Gd1 O2 135.51(13) 2_656 . ?
O5 Gd1 O1 92.69(13) 2_656 . ?
O5 Gd1 N6 61.69(14) 2_656 2_656 ?
O5 Gd1 N1 149.55(14) 2_656 . ?
O6 Gd1 Gd2 97.72(10) 2_656 . ?
O6 Gd1 Gd2 162.76(10) 2_656 2_656 ?
O6 Gd1 O2 84.73(13) 2_656 . ?
O6 Gd1 O1 88.03(14) 2_656 . ?
O6 Gd1 O5 127.22(13) 2_656 2_656 ?
O6 Gd1 N6 68.74(14) 2_656 2_656 ?
O6 Gd1 N1 70.70(15) 2_656 . ?
O24 Gd1 Gd2 32.37(10) . 2_656 ?
O24 Gd1 Gd2 88.75(9) . . ?
O24 Gd1 O2 91.04(13) . . ?
O24 Gd1 O1 79.41(14) . . ?
O24 Gd1 O5 66.63(13) . 2_656 ?
O24 Gd1 O6 162.11(14) . 2_656 ?
O24 Gd1 N6 118.13(14) . 2_656 ?
O24 Gd1 N1 91.95(14) . . ?
N6 Gd1 Gd2 133.13(11) 2_656 . ?
N6 Gd1 Gd2 94.85(10) 2_656 2_656 ?
N6 Gd1 N1 117.16(15) 2_656 . ?
N1 Gd1 Gd2 123.84(10) . 2_656 ?
N1 Gd1 Gd2 97.83(10) . . ?
Gd2 O2 Gd1 107.94(15) . . ?
C7 O2 Gd2 123.6(3) . . ?
C7 O2 Gd1 126.2(3) . . ?
C10 O3 Gd2 131.6(4) . . ?
C1 O1 Gd1 128.9(3) . . ?
Gd1 O7 Gd2 113.78(17) . . ?
C31 O7 Gd2 124.5(3) . . ?
C31 O7 Gd1 121.6(3) . . ?
Gd2 O5 Gd1 108.74(15) . 2_656 ?
C22 O5 Gd2 124.2(3) . . ?
C22 O5 Gd1 123.2(4) . 2_656 ?
C25 O6 Gd1 127.7(4) . 2_656 ?
Gd2 O24 Gd1 115.05(17) 2_656 . ?
C32 O24 Gd2 119.5(4) . 2_656 ?
C32 O24 Gd1 124.9(4) . . ?
O2 C7 N2 125.7(5) . . ?
O2 C7 C6 116.4(5) . . ?
N2 C7 C6 117.9(5) . . ?
C16 O4 Gd2 126.9(4) . . ?
C7 N2 N3 110.4(5) . . ?
N2 N3 Gd2 118.5(3) . . ?
C8 N3 Gd2 127.9(4) . . ?
C8 N3 N2 112.5(5) . . ?
N5 N6 Gd1 119.1(3) . 2_656 ?
C23 N6 Gd1 126.9(4) . 2_656 ?
C23 N6 N5 112.6(5) . . ?
C22 N5 N6 110.4(5) . . ?
N1 C6 C7 113.2(5) . . ?
N1 C6 C5 122.7(5) . . ?
C5 C6 C7 124.1(5) . . ?
C28 C29 C24 121.8(6) . . ?
C19 C18 C17 119.2(6) . . ?
O6 C25 C24 121.6(5) . . ?
O6 C25 C26 121.3(5) . . ?
C26 C25 C24 117.1(6) . . ?
C29 C28 C27 117.8(6) . . ?
C29 C28 C30 121.9(6) . . ?
C27 C28 C30 120.2(6) . . ?
N3 C8 C9 126.1(6) . . ?
C2 C3 C4 119.9(6) . . ?
C26 C27 C28 120.6(6) . . ?
N4 C21 C22 112.5(5) . . ?
N4 C21 C20 123.7(6) . . ?
C20 C21 C22 123.6(6) . . ?
O5 C22 N5 125.5(5) . . ?
O5 C22 C21 117.0(5) . . ?
N5 C22 C21 117.4(5) . . ?
N6 C23 C24 124.4(6) . . ?
C13 C14 C9 121.9(6) . . ?
C6 N1 Gd1 117.9(4) . . ?
C2 N1 Gd1 121.7(4) . . ?
C2 N1 C6 118.5(5) . . ?
C14 C13 C15 121.2(6) . . ?
C12 C13 C14 117.7(6) . . ?
C12 C13 C15 121.1(6) . . ?
C21 N4 Gd2 118.4(4) . . ?
C17 N4 Gd2 121.6(4) . . ?
C17 N4 C21 117.6(5) . . ?
C29 C24 C25 120.0(6) . . ?
C29 C24 C23 116.4(5) . . ?
C25 C24 C23 123.7(5) . . ?
C13 C12 C11 122.1(6) . . ?
O3 C10 C11 120.2(6) . . ?
O3 C10 C9 122.1(5) . . ?
C11 C10 C9 117.7(5) . . ?
C27 C26 C25 122.6(6) . . ?
C18 C17 C16 122.0(5) . . ?
N4 C17 C18 121.7(6) . . ?
N4 C17 C16 116.3(5) . . ?
C4 C5 C6 118.9(6) . . ?
C12 C11 C10 120.9(6) . . ?
C21 C20 C19 118.6(7) . . ?
C5 C4 C3 118.8(6) . . ?
C3 C2 C1 122.3(5) . . ?
N1 C2 C3 121.2(5) . . ?
N1 C2 C1 116.5(5) . . ?
O1 C1 C2 109.9(5) . . ?
C14 C9 C8 117.2(6) . . ?
C14 C9 C10 119.4(5) . . ?
C10 C9 C8 123.4(5) . . ?
C18 C19 C20 119.0(6) . . ?
O4 C16 C17 110.6(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 O2 C7 N2 -1.2(8) . . . . ?
Gd2 O2 C7 C6 -179.5(4) . . . . ?
Gd2 O3 C10 C11 133.1(5) . . . . ?
Gd2 O3 C10 C9 -48.7(8) . . . . ?
Gd2 O5 C22 N5 -154.3(5) . . . . ?
Gd2 O5 C22 C21 23.4(7) . . . . ?
Gd2 O4 C16 C17 -0.3(7) . . . . ?
Gd2 N3 C8 C9 14.2(9) . . . . ?
Gd2 N4 C17 C18 -160.6(4) . . . . ?
Gd2 N4 C17 C16 20.1(7) . . . . ?
Gd1 O2 C7 N2 159.6(5) . . . . ?
Gd1 O2 C7 C6 -18.7(7) . . . . ?
Gd1 O1 C1 C2 7.7(8) . . . . ?
Gd1 O5 C22 N5 0.8(8) 2_656 . . . ?
Gd1 O5 C22 C21 178.6(3) 2_656 . . . ?
Gd1 O6 C25 C24 52.4(7) 2_656 . . . ?
Gd1 O6 C25 C26 -126.5(5) 2_656 . . . ?
Gd1 N6 N5 C22 -3.0(6) 2_656 . . . ?
Gd1 N6 C23 C24 -13.2(8) 2_656 . . . ?
Gd1 N1 C2 C3 164.9(5) . . . . ?
Gd1 N1 C2 C1 -14.4(7) . . . . ?
O2 C7 N2 N3 0.6(8) . . . . ?
O2 C7 C6 N1 0.9(8) . . . . ?
O2 C7 C6 C5 -179.1(6) . . . . ?
O3 C10 C11 C12 176.0(6) . . . . ?
O3 C10 C9 C8 5.5(9) . . . . ?
O3 C10 C9 C14 -173.2(5) . . . . ?
O6 C25 C24 C29 179.1(6) . . . . ?
O6 C25 C24 C23 -0.3(9) . . . . ?
O6 C25 C26 C27 179.7(6) . . . . ?
C7 N2 N3 Gd2 0.2(6) . . . . ?
C7 N2 N3 C8 -168.2(5) . . . . ?
C7 C6 N1 Gd1 14.4(6) . . . . ?
C7 C6 N1 C2 178.8(5) . . . . ?
C7 C6 C5 C4 179.8(6) . . . . ?
N2 C7 C6 N1 -177.6(5) . . . . ?
N2 C7 C6 C5 2.4(9) . . . . ?
N2 N3 C8 C9 -178.8(5) . . . . ?
N3 C8 C9 C14 -172.8(6) . . . . ?
N3 C8 C9 C10 8.5(10) . . . . ?
N6 N5 C22 O5 1.6(8) . . . . ?
N6 N5 C22 C21 -176.2(5) . . . . ?
N6 C23 C24 C29 164.0(6) . . . . ?
N6 C23 C24 C25 -16.5(10) . . . . ?
N5 N6 C23 C24 -179.3(5) . . . . ?
C6 C7 N2 N3 178.9(5) . . . . ?
C6 N1 C2 C3 1.1(9) . . . . ?
C6 N1 C2 C1 -178.3(5) . . . . ?
C6 C5 C4 C3 1.7(10) . . . . ?
C29 C28 C27 C26 0.6(9) . . . . ?
C18 C17 C16 O4 168.1(5) . . . . ?
C28 C29 C24 C25 2.6(10) . . . . ?
C28 C29 C24 C23 -177.9(6) . . . . ?
C28 C27 C26 C25 -0.1(10) . . . . ?
C3 C2 C1 O1 -174.4(6) . . . . ?
C21 N4 C17 C18 1.5(8) . . . . ?
C21 N4 C17 C16 -177.8(5) . . . . ?
C21 C20 C19 C18 -1.7(10) . . . . ?
C22 C21 N4 Gd2 -11.1(6) . . . . ?
C22 C21 N4 C17 -173.7(5) . . . . ?
C22 C21 C20 C19 173.3(6) . . . . ?
C30 C28 C27 C26 -178.9(6) . . . . ?
C23 N6 N5 C22 164.3(5) . . . . ?
C14 C13 C12 C11 3.5(10) . . . . ?
N1 C6 C5 C4 -0.2(10) . . . . ?
N1 C2 C1 O1 5.0(8) . . . . ?
C13 C14 C9 C8 177.5(5) . . . . ?
C13 C14 C9 C10 -3.7(9) . . . . ?
C13 C12 C11 C10 -2.0(10) . . . . ?
N4 C21 C22 O5 -6.2(7) . . . . ?
N4 C21 C22 N5 171.7(5) . . . . ?
N4 C21 C20 C19 -1.5(10) . . . . ?
N4 C17 C16 O4 -12.6(8) . . . . ?
C24 C29 C28 C27 -1.8(9) . . . . ?
C24 C29 C28 C30 177.6(6) . . . . ?
C24 C25 C26 C27 0.8(10) . . . . ?
C26 C25 C24 C29 -1.9(9) . . . . ?
C26 C25 C24 C23 178.6(6) . . . . ?
C17 C18 C19 C20 4.5(9) . . . . ?
C5 C6 N1 Gd1 -165.6(5) . . . . ?
C5 C6 N1 C2 -1.2(9) . . . . ?
C11 C10 C9 C8 -176.2(6) . . . . ?
C11 C10 C9 C14 5.0(9) . . . . ?
C20 C21 C22 O5 178.4(6) . . . . ?
C20 C21 C22 N5 -3.6(9) . . . . ?
C20 C21 N4 Gd2 164.3(5) . . . . ?
C20 C21 N4 C17 1.6(9) . . . . ?
C4 C3 C2 N1 0.4(10) . . . . ?
C4 C3 C2 C1 179.7(6) . . . . ?
C2 C3 C4 C5 -1.8(10) . . . . ?
C9 C14 C13 C12 -0.6(9) . . . . ?
C9 C14 C13 C15 177.2(6) . . . . ?
C9 C10 C11 C12 -2.3(9) . . . . ?
C19 C18 C17 N4 -4.6(9) . . . . ?
C19 C18 C17 C16 174.6(6) . . . . ?
C15 C13 C12 C11 -174.3(6) . . . . ?

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

data_mo_0117_7_0m
_database_code_depnum_ccdc_archive 'CCDC 1862673'
loop_
_audit_author_name
_audit_author_address
'Ming Fang' 'Hebei Normal University of Science  Technology'
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_audit_creation_date             2021-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H64 N12 O16 Tb4, 4(C H4 O)'
_chemical_formula_sum            'C68 H80 N12 O20 Tb4'
_chemical_formula_weight         2021.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.7205(14)
_cell_length_b                   8.3577(4)
_cell_length_c                   30.9008(16)
_cell_angle_alpha                90
_cell_angle_beta                 105.2435(14)
_cell_angle_gamma                90
_cell_volume                     7156.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7626
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.605
_shelx_estimated_absorpt_T_min   0.424
_exptl_absorpt_coefficient_mu    3.986
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0846 before and 0.0684 after correction.
The Ratio of minimum to maximum transmission is 0.7743.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            39770
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.255
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4742
_reflns_number_total             7063
_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       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         3.678
_refine_diff_density_min         -1.991
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7063
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1129
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C30(H30A,H30B)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C8(H8), N2(H2), N5(H5), C3(H3), C18(H18), C22(H22), C19(H19),
 C12(H12), C6(H6), C28(H28), C13(H13), C7(H7), C23(H23), C26(H26), C27(H27)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C)
3.d Idealised tetrahedral OH refined as rotating group:
 O9(H9), O10(H10)
;
_atom_sites_solution_hydrogens   geom
_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 0.41783(2) 0.20422(4) 0.18137(2) 0.02302(12) Uani 1 1 d . . . . .
Tb1 Tb 0.44667(2) 0.24431(4) 0.31078(2) 0.02310(12) Uani 1 1 d . . . . .
O8 O 0.50967(16) 0.0757(6) 0.31145(17) 0.0255(12) Uani 1 1 d . . . . .
O5 O 0.41003(17) 0.0783(6) 0.24827(16) 0.0229(12) Uani 1 1 d . . . . .
O7 O 0.43628(16) 0.3708(6) 0.24250(16) 0.0247(12) Uani 1 1 d . . . . .
O2 O 0.52344(16) 0.3675(6) 0.33910(17) 0.0250(12) Uani 1 1 d . . . . .
O4 O 0.45186(17) 0.1986(6) 0.38601(17) 0.0275(12) Uani 1 1 d . . . . .
O6 O 0.40042(18) 0.0717(6) 0.10692(17) 0.0309(13) Uani 1 1 d . . . . .
O1 O 0.66409(17) 0.2473(6) 0.32995(18) 0.0279(12) Uani 1 1 d . . . . .
O3 O 0.37078(17) 0.3886(6) 0.30576(18) 0.0295(13) Uani 1 1 d . . . . .
N1 N 0.6121(2) 0.4139(7) 0.3809(2) 0.0269(15) Uani 1 1 d . . . . .
N4 N 0.3822(2) 0.0401(7) 0.3195(2) 0.0255(15) Uani 1 1 d . . . . .
O9 O 0.30249(19) 0.3663(8) 0.2331(2) 0.0465(16) Uani 1 1 d . . . . .
H9 H 0.326829 0.374677 0.255092 0.070 Uiso 1 1 calc GR . . . .
C10 C 0.4936(3) 0.5658(9) 0.3783(2) 0.0237(17) Uani 1 1 d . . . . .
O10 O 0.5332(2) 0.0759(9) 0.4343(2) 0.0539(18) Uani 1 1 d . . . . .
H10 H 0.505804 0.107674 0.419817 0.081 Uiso 1 1 calc GR . . . .
N6 N 0.3733(2) -0.0660(7) 0.1720(2) 0.0234(14) Uani 1 1 d . . . . .
C9 C 0.5349(3) 0.4769(9) 0.3693(3) 0.0255(18) Uani 1 1 d . . . . .
C11 C 0.4980(3) 0.6892(9) 0.4087(3) 0.0303(19) Uani 1 1 d . . . . .
H11 H 0.528902 0.723032 0.425770 0.036 Uiso 1 1 calc R . . . .
C8 C 0.6537(3) 0.4243(9) 0.4085(3) 0.0284(19) Uani 1 1 d . . . . .
H8 H 0.656813 0.494020 0.433346 0.034 Uiso 1 1 calc R . . . .
C17 C 0.3440(3) 0.2510(9) 0.4522(3) 0.0306(19) Uani 1 1 d . . . . .
N2 N 0.5774(2) 0.5124(7) 0.3929(2) 0.0306(16) Uani 1 1 d . . . . .
H2 H 0.584050 0.587504 0.413541 0.037 Uiso 1 1 calc R . . . .
N5 N 0.3622(2) -0.0629(7) 0.2837(2) 0.0272(15) Uani 1 1 d . . . . .
H5 H 0.341272 -0.139028 0.284310 0.033 Uiso 1 1 calc R . . . .
C3 C 0.7377(3) 0.3521(10) 0.4413(3) 0.034(2) Uani 1 1 d . . . . .
H3 H 0.736420 0.419671 0.465727 0.041 Uiso 1 1 calc R . . . .
C18 C 0.3886(3) 0.3245(10) 0.4679(3) 0.035(2) Uani 1 1 d . . . . .
H18 H 0.394785 0.388320 0.494215 0.042 Uiso 1 1 calc R . . . .
C22 C 0.3362(3) 0.1577(10) 0.4140(3) 0.0290(19) Uani 1 1 d . . . . .
H22 H 0.306070 0.105006 0.403410 0.035 Uiso 1 1 calc R . . . .
C20 C 0.4171(3) 0.2139(9) 0.4066(3) 0.0260(18) Uani 1 1 d . . . . .
C1 C 0.8254(3) 0.2904(11) 0.4816(3) 0.040(2) Uani 1 1 d . . . . .
H1A H 0.846868 0.368844 0.473345 0.060 Uiso 1 1 calc GR . . . .
H1B H 0.842151 0.187710 0.488444 0.060 Uiso 1 1 calc GR . . . .
H1C H 0.815926 0.328424 0.508125 0.060 Uiso 1 1 calc GR . . . .
C19 C 0.4242(3) 0.3054(10) 0.4454(3) 0.033(2) Uani 1 1 d . . . . .
H19 H 0.454508 0.356510 0.456992 0.040 Uiso 1 1 calc R . . . .
C2 C 0.7805(3) 0.2691(10) 0.4429(3) 0.0304(19) Uani 1 1 d . . . . .
C12 C 0.4569(3) 0.7628(9) 0.4140(3) 0.0319(19) Uani 1 1 d . . . . .
H12 H 0.459162 0.849071 0.434437 0.038 Uiso 1 1 calc R . . . .
C6 C 0.7420(3) 0.1652(10) 0.3694(3) 0.032(2) Uani 1 1 d . . . . .
H6 H 0.744199 0.099409 0.344988 0.038 Uiso 1 1 calc R . . . .
C28 C 0.3181(3) -0.2451(9) 0.1250(3) 0.032(2) Uani 1 1 d . . . . .
H28 H 0.302778 -0.281151 0.095547 0.039 Uiso 1 1 calc R . . . .
C13 C 0.4126(3) 0.7096(10) 0.3892(3) 0.035(2) Uani 1 1 d . . . . .
H13 H 0.383808 0.756400 0.393117 0.042 Uiso 1 1 calc R . . . .
N3 N 0.4500(2) 0.5167(7) 0.3527(2) 0.0236(14) Uani 1 1 d . . . . .
C15 C 0.3631(3) 0.5234(10) 0.3301(3) 0.036(2) Uani 1 1 d . . . . .
H15A H 0.342056 0.494226 0.349597 0.043 Uiso 1 1 calc R . . . .
H15B H 0.346621 0.607692 0.309087 0.043 Uiso 1 1 calc R . . . .
C24 C 0.3788(3) -0.0310(9) 0.2495(3) 0.0243(17) Uani 1 1 d . . . . .
C21 C 0.3716(3) 0.1381(9) 0.3902(2) 0.0228(17) Uani 1 1 d . . . . .
C5 C 0.6992(3) 0.2494(9) 0.3665(3) 0.0261(18) Uani 1 1 d . . . . .
C14 C 0.4102(3) 0.5863(9) 0.3583(3) 0.0286(19) Uani 1 1 d . . . . .
C7 C 0.7814(3) 0.1741(10) 0.4069(3) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.809497 0.113177 0.407510 0.039 Uiso 1 1 calc R . . . .
C23 C 0.3591(3) 0.0423(9) 0.3503(3) 0.0292(19) Uani 1 1 d . . . . .
H23 H 0.331657 -0.025078 0.346064 0.035 Uiso 1 1 calc R . . . .
C26 C 0.3253(3) -0.2419(9) 0.2032(3) 0.035(2) Uani 1 1 d . . . . .
H26 H 0.316687 -0.280761 0.228899 0.042 Uiso 1 1 calc R . . . .
C16 C 0.3047(3) 0.2743(11) 0.4757(3) 0.039(2) Uani 1 1 d . . . . .
H16A H 0.319149 0.297419 0.507479 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.285196 0.176688 0.472937 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.284042 0.363977 0.461928 0.059 Uiso 1 1 calc GR . . . .
C27 C 0.3048(3) -0.3082(10) 0.1610(3) 0.035(2) Uani 1 1 d . . . . .
H27 H 0.282477 -0.394053 0.157377 0.042 Uiso 1 1 calc R . . . .
C31 C 0.5047(3) -0.0925(10) 0.3106(3) 0.039(2) Uani 1 1 d . . . . .
H31A H 0.511607 -0.134769 0.283339 0.058 Uiso 1 1 calc GR . . . .
H31B H 0.471594 -0.120698 0.310711 0.058 Uiso 1 1 calc GR . . . .
H31C H 0.527331 -0.138587 0.337004 0.058 Uiso 1 1 calc GR . . . .
C4 C 0.6967(2) 0.3389(9) 0.4052(3) 0.0259(18) Uani 1 1 d . . . . .
C29 C 0.3535(3) -0.1297(9) 0.1315(3) 0.0253(17) Uani 1 1 d . . . . .
C30 C 0.3722(3) -0.0655(10) 0.0937(3) 0.033(2) Uani 1 1 d . . . . .
H30A H 0.391770 -0.148710 0.083925 0.039 Uiso 1 1 calc R . . . .
H30B H 0.344619 -0.039099 0.067831 0.039 Uiso 1 1 calc R . . . .
C25 C 0.3579(2) -0.1208(8) 0.2070(2) 0.0222(17) Uani 1 1 d . . . . .
C32 C 0.4341(3) 0.5368(10) 0.2364(3) 0.045(2) Uani 1 1 d . . . . .
H32A H 0.440442 0.563213 0.207605 0.067 Uiso 1 1 calc GR . . . .
H32B H 0.458469 0.588023 0.260752 0.067 Uiso 1 1 calc GR . . . .
H32C H 0.401987 0.575310 0.236708 0.067 Uiso 1 1 calc GR . . . .
C34 C 0.5448(4) 0.143(2) 0.4757(4) 0.105(5) Uani 1 1 d . U . . .
H34A H 0.552501 0.256254 0.473349 0.158 Uiso 1 1 calc GR . . . .
H34B H 0.572823 0.087732 0.494822 0.158 Uiso 1 1 calc GR . . . .
H34C H 0.517355 0.133126 0.488839 0.158 Uiso 1 1 calc GR . . . .
C33 C 0.2682(4) 0.2647(14) 0.2446(4) 0.072(4) Uani 1 1 d . . . . .
H33A H 0.236293 0.284489 0.224203 0.108 Uiso 1 1 calc GR . . . .
H33B H 0.267244 0.286468 0.275488 0.108 Uiso 1 1 calc GR . . . .
H33C H 0.277344 0.152879 0.241975 0.108 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb2 Tb1 3.8498(5) 2_655 ?
Tb2 Tb1 3.8792(6) . ?
Tb2 O8 2.301(4) 2_655 ?
Tb2 O5 2.382(5) . ?
Tb2 O7 2.294(5) . ?
Tb2 O2 2.381(5) 2_655 ?
Tb2 O6 2.483(5) . ?
Tb2 O1 2.314(5) 2_655 ?
Tb2 N1 2.578(6) 2_655 ?
Tb2 N6 2.574(6) . ?
Tb1 O8 2.289(5) . ?
Tb1 O5 2.387(5) . ?
Tb1 O7 2.308(5) . ?
Tb1 O2 2.382(5) . ?
Tb1 O4 2.321(5) . ?
Tb1 O3 2.460(5) . ?
Tb1 N4 2.583(6) . ?
Tb1 N3 2.609(6) . ?
O8 C31 1.412(9) . ?
O5 C24 1.288(8) . ?
O7 C32 1.399(10) . ?
O2 C9 1.286(9) . ?
O4 C20 1.323(9) . ?
O6 C30 1.402(9) . ?
O1 C5 1.300(9) . ?
O3 C15 1.404(9) . ?
N1 C8 1.275(9) . ?
N1 N2 1.414(8) . ?
N4 N5 1.400(8) . ?
N4 C23 1.295(9) . ?
O9 C33 1.414(11) . ?
C10 C9 1.485(10) . ?
C10 C11 1.378(10) . ?
C10 N3 1.358(9) . ?
O10 C34 1.356(13) . ?
N6 C29 1.341(9) . ?
N6 C25 1.354(9) . ?
C9 N2 1.281(9) . ?
C11 C12 1.378(10) . ?
C8 C4 1.454(10) . ?
C17 C18 1.387(11) . ?
C17 C22 1.383(11) . ?
C17 C16 1.509(10) . ?
N5 C24 1.295(9) . ?
C3 C2 1.403(11) . ?
C3 C4 1.396(10) . ?
C18 C19 1.388(10) . ?
C22 C21 1.410(10) . ?
C20 C19 1.394(11) . ?
C20 C21 1.420(10) . ?
C1 C2 1.521(11) . ?
C2 C7 1.372(12) . ?
C12 C13 1.375(11) . ?
C6 C5 1.399(10) . ?
C6 C7 1.392(11) . ?
C28 C27 1.372(11) . ?
C28 C29 1.378(10) . ?
C13 C14 1.394(11) . ?
N3 C14 1.331(9) . ?
C15 C14 1.499(11) . ?
C24 C25 1.493(10) . ?
C21 C23 1.436(11) . ?
C5 C4 1.428(11) . ?
C26 C27 1.396(11) . ?
C26 C25 1.361(10) . ?
C29 C30 1.507(10) . ?

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
Tb1 Tb2 Tb1 89.386(11) 2_655 . ?
O8 Tb2 Tb1 32.90(12) 2_655 2_655 ?
O8 Tb2 Tb1 89.91(12) 2_655 . ?
O8 Tb2 O5 89.96(17) 2_655 . ?
O8 Tb2 O2 66.85(17) 2_655 2_655 ?
O8 Tb2 O6 80.66(17) 2_655 . ?
O8 Tb2 O1 160.99(17) 2_655 2_655 ?
O8 Tb2 N1 120.30(18) 2_655 2_655 ?
O8 Tb2 N6 90.64(17) 2_655 . ?
O5 Tb2 Tb1 107.94(11) . 2_655 ?
O5 Tb2 Tb1 35.60(11) . . ?
O5 Tb2 O6 124.40(17) . . ?
O5 Tb2 N1 149.27(18) . 2_655 ?
O5 Tb2 N6 63.46(18) . . ?
O7 Tb2 Tb1 32.66(12) . . ?
O7 Tb2 Tb1 83.37(11) . 2_655 ?
O7 Tb2 O8 101.34(17) . 2_655 ?
O7 Tb2 O5 66.90(17) . . ?
O7 Tb2 O2 81.04(17) . 2_655 ?
O7 Tb2 O6 168.67(17) . . ?
O7 Tb2 O1 92.04(17) . 2_655 ?
O7 Tb2 N1 99.31(19) . 2_655 ?
O7 Tb2 N6 128.76(18) . . ?
O2 Tb2 Tb1 104.48(12) 2_655 . ?
O2 Tb2 Tb1 36.08(12) 2_655 2_655 ?
O2 Tb2 O5 135.94(16) 2_655 . ?
O2 Tb2 O6 89.64(17) 2_655 . ?
O2 Tb2 N1 62.10(17) 2_655 2_655 ?
O2 Tb2 N6 146.98(18) 2_655 . ?
O6 Tb2 Tb1 92.93(12) . 2_655 ?
O6 Tb2 Tb1 158.45(12) . . ?
O6 Tb2 N1 70.43(19) . 2_655 ?
O6 Tb2 N6 62.02(18) . . ?
O1 Tb2 Tb1 165.19(13) 2_655 2_655 ?
O1 Tb2 Tb1 94.33(13) 2_655 . ?
O1 Tb2 O5 82.88(17) 2_655 . ?
O1 Tb2 O2 129.33(17) 2_655 2_655 ?
O1 Tb2 O6 88.87(18) 2_655 . ?
O1 Tb2 N1 69.85(18) 2_655 2_655 ?
O1 Tb2 N6 70.40(18) 2_655 . ?
N1 Tb2 Tb1 130.54(14) 2_655 . ?
N1 Tb2 Tb1 96.92(13) 2_655 2_655 ?
N6 Tb2 Tb1 123.18(12) . 2_655 ?
N6 Tb2 Tb1 99.05(14) . . ?
N6 Tb2 N1 117.02(19) . 2_655 ?
Tb2 Tb1 Tb2 89.756(11) 2_655 . ?
O8 Tb1 Tb2 33.10(12) . 2_655 ?
O8 Tb1 Tb2 84.85(12) . . ?
O8 Tb1 O5 80.14(17) . . ?
O8 Tb1 O7 101.66(17) . . ?
O8 Tb1 O2 67.02(16) . . ?
O8 Tb1 O4 92.71(17) . . ?
O8 Tb1 O3 170.92(17) . . ?
O8 Tb1 N4 100.30(18) . . ?
O8 Tb1 N3 127.40(17) . . ?
O5 Tb1 Tb2 102.93(11) . 2_655 ?
O5 Tb1 Tb2 35.52(11) . . ?
O5 Tb1 O3 92.24(17) . . ?
O5 Tb1 N4 61.61(18) . . ?
O5 Tb1 N3 149.32(18) . . ?
O7 Tb1 Tb2 32.43(12) . . ?
O7 Tb1 Tb2 89.02(11) . 2_655 ?
O7 Tb1 O5 66.60(17) . . ?
O7 Tb1 O2 91.28(17) . . ?
O7 Tb1 O4 161.71(17) . . ?
O7 Tb1 O3 79.53(17) . . ?
O7 Tb1 N4 118.28(18) . . ?
O7 Tb1 N3 91.91(18) . . ?
O2 Tb1 Tb2 36.06(11) . 2_655 ?
O2 Tb1 Tb2 110.00(12) . . ?
O2 Tb1 O5 135.83(16) . . ?
O2 Tb1 O3 122.04(17) . . ?
O2 Tb1 N4 150.11(19) . . ?
O2 Tb1 N3 62.04(17) . . ?
O4 Tb1 Tb2 163.36(12) . . ?
O4 Tb1 Tb2 97.17(11) . 2_655 ?
O4 Tb1 O5 127.84(17) . . ?
O4 Tb1 O2 83.90(17) . . ?
O4 Tb1 O3 88.07(17) . . ?
O4 Tb1 N4 69.29(18) . . ?
O4 Tb1 N3 70.23(18) . . ?
O3 Tb1 Tb2 91.82(12) . . ?
O3 Tb1 Tb2 155.63(12) . 2_655 ?
O3 Tb1 N4 71.53(18) . . ?
O3 Tb1 N3 61.27(17) . . ?
N4 Tb1 Tb2 94.91(14) . . ?
N4 Tb1 Tb2 132.55(13) . 2_655 ?
N4 Tb1 N3 117.27(18) . . ?
N3 Tb1 Tb2 123.88(13) . . ?
N3 Tb1 Tb2 98.09(12) . 2_655 ?
Tb1 O8 Tb2 114.0(2) . 2_655 ?
C31 O8 Tb2 123.4(4) . 2_655 ?
C31 O8 Tb1 122.4(4) . . ?
Tb2 O5 Tb1 108.88(18) . . ?
C24 O5 Tb2 124.3(5) . . ?
C24 O5 Tb1 123.4(5) . . ?
Tb2 O7 Tb1 114.9(2) . . ?
C32 O7 Tb2 119.9(5) . . ?
C32 O7 Tb1 124.6(5) . . ?
Tb2 O2 Tb1 107.86(19) 2_655 . ?
C9 O2 Tb2 122.5(4) . 2_655 ?
C9 O2 Tb1 127.5(4) . . ?
C20 O4 Tb1 127.4(4) . . ?
C30 O6 Tb2 126.6(4) . . ?
C5 O1 Tb2 131.2(5) . 2_655 ?
C15 O3 Tb1 128.4(4) . . ?
C8 N1 Tb2 127.9(5) . 2_655 ?
C8 N1 N2 112.8(6) . . ?
N2 N1 Tb2 118.1(4) . 2_655 ?
N5 N4 Tb1 118.7(4) . . ?
C23 N4 Tb1 125.9(5) . . ?
C23 N4 N5 114.0(6) . . ?
C11 C10 C9 124.6(7) . . ?
N3 C10 C9 113.6(6) . . ?
N3 C10 C11 121.8(7) . . ?
C29 N6 Tb2 122.0(5) . . ?
C29 N6 C25 117.7(6) . . ?
C25 N6 Tb2 117.6(5) . . ?
O2 C9 C10 115.3(6) . . ?
N2 C9 O2 126.9(7) . . ?
N2 C9 C10 117.7(7) . . ?
C12 C11 C10 119.2(7) . . ?
N1 C8 C4 125.8(7) . . ?
C18 C17 C16 120.9(8) . . ?
C22 C17 C18 118.4(7) . . ?
C22 C17 C16 120.6(8) . . ?
C9 N2 N1 110.4(6) . . ?
C24 N5 N4 110.9(6) . . ?
C4 C3 C2 122.3(8) . . ?
C17 C18 C19 120.5(8) . . ?
C17 C22 C21 122.2(7) . . ?
O4 C20 C19 120.5(7) . . ?
O4 C20 C21 121.8(7) . . ?
C19 C20 C21 117.6(7) . . ?
C18 C19 C20 122.2(8) . . ?
C3 C2 C1 121.5(8) . . ?
C7 C2 C3 117.5(7) . . ?
C7 C2 C1 121.0(7) . . ?
C13 C12 C11 119.0(7) . . ?
C7 C6 C5 122.5(8) . . ?
C27 C28 C29 120.2(8) . . ?
C12 C13 C14 119.4(7) . . ?
C10 N3 Tb1 117.4(4) . . ?
C14 N3 Tb1 121.7(5) . . ?
C14 N3 C10 118.9(6) . . ?
O3 C15 C14 110.4(6) . . ?
O5 C24 N5 125.3(7) . . ?
O5 C24 C25 116.9(6) . . ?
N5 C24 C25 117.7(6) . . ?
C22 C21 C20 119.0(7) . . ?
C22 C21 C23 117.5(7) . . ?
C20 C21 C23 123.5(6) . . ?
O1 C5 C6 121.1(7) . . ?
O1 C5 C4 122.5(7) . . ?
C6 C5 C4 116.4(7) . . ?
C13 C14 C15 122.0(7) . . ?
N3 C14 C13 121.6(7) . . ?
N3 C14 C15 116.4(7) . . ?
C2 C7 C6 121.4(7) . . ?
N4 C23 C21 125.5(7) . . ?
C25 C26 C27 119.2(8) . . ?
C28 C27 C26 117.8(8) . . ?
C3 C4 C8 117.3(7) . . ?
C3 C4 C5 119.7(7) . . ?
C5 C4 C8 123.0(7) . . ?
N6 C29 C28 122.0(7) . . ?
N6 C29 C30 115.6(6) . . ?
C28 C29 C30 122.5(7) . . ?
O6 C30 C29 111.2(6) . . ?
N6 C25 C24 113.1(6) . . ?
N6 C25 C26 122.9(7) . . ?
C26 C25 C24 124.0(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb2 O5 C24 N5 -155.1(6) . . . . ?
Tb2 O5 C24 C25 20.9(8) . . . . ?
Tb2 O2 C9 C10 -179.2(4) 2_655 . . . ?
Tb2 O2 C9 N2 -1.4(11) 2_655 . . . ?
Tb2 O6 C30 C29 -1.4(9) . . . . ?
Tb2 O1 C5 C6 132.2(6) 2_655 . . . ?
Tb2 O1 C5 C4 -49.0(10) 2_655 . . . ?
Tb2 N1 C8 C4 13.2(11) 2_655 . . . ?
Tb2 N1 N2 C9 0.3(8) 2_655 . . . ?
Tb2 N6 C29 C28 -160.0(6) . . . . ?
Tb2 N6 C29 C30 19.5(8) . . . . ?
Tb2 N6 C25 C24 -12.6(7) . . . . ?
Tb2 N6 C25 C26 165.3(6) . . . . ?
Tb1 O5 C24 N5 1.8(10) . . . . ?
Tb1 O5 C24 C25 177.9(4) . . . . ?
Tb1 O2 C9 C10 -18.0(9) . . . . ?
Tb1 O2 C9 N2 159.8(6) . . . . ?
Tb1 O4 C20 C19 -127.9(7) . . . . ?
Tb1 O4 C20 C21 52.3(9) . . . . ?
Tb1 O3 C15 C14 6.3(10) . . . . ?
Tb1 N4 N5 C24 -3.3(8) . . . . ?
Tb1 N4 C23 C21 -13.3(11) . . . . ?
Tb1 N3 C14 C13 164.6(6) . . . . ?
Tb1 N3 C14 C15 -14.6(9) . . . . ?
O5 C24 C25 N6 -3.7(9) . . . . ?
O5 C24 C25 C26 178.5(7) . . . . ?
O2 C9 N2 N1 0.7(11) . . . . ?
O4 C20 C19 C18 179.9(7) . . . . ?
O4 C20 C21 C22 179.3(7) . . . . ?
O4 C20 C21 C23 -1.2(11) . . . . ?
O1 C5 C4 C8 5.2(11) . . . . ?
O1 C5 C4 C3 -172.2(7) . . . . ?
O3 C15 C14 C13 -173.3(7) . . . . ?
O3 C15 C14 N3 5.9(10) . . . . ?
N1 C8 C4 C3 -172.9(8) . . . . ?
N1 C8 C4 C5 9.6(12) . . . . ?
N4 N5 C24 O5 1.2(10) . . . . ?
N4 N5 C24 C25 -174.8(6) . . . . ?
C10 C9 N2 N1 178.3(6) . . . . ?
C10 C11 C12 C13 0.9(12) . . . . ?
C10 N3 C14 C13 1.0(11) . . . . ?
C10 N3 C14 C15 -178.2(7) . . . . ?
N6 C29 C30 O6 -11.5(9) . . . . ?
C9 C10 C11 C12 179.9(7) . . . . ?
C9 C10 N3 Tb1 14.7(8) . . . . ?
C9 C10 N3 C14 179.0(7) . . . . ?
C11 C10 C9 O2 -178.8(7) . . . . ?
C11 C10 C9 N2 3.3(12) . . . . ?
C11 C10 N3 Tb1 -166.5(6) . . . . ?
C11 C10 N3 C14 -2.3(11) . . . . ?
C11 C12 C13 C14 -2.1(12) . . . . ?
C8 N1 N2 C9 -168.3(7) . . . . ?
C17 C18 C19 C20 0.3(13) . . . . ?
C17 C22 C21 C20 1.4(12) . . . . ?
C17 C22 C21 C23 -178.2(7) . . . . ?
N2 N1 C8 C4 -179.5(7) . . . . ?
N5 N4 C23 C21 -179.4(7) . . . . ?
N5 C24 C25 N6 172.7(6) . . . . ?
N5 C24 C25 C26 -5.1(11) . . . . ?
C3 C2 C7 C6 2.5(12) . . . . ?
C18 C17 C22 C21 -1.4(12) . . . . ?
C22 C17 C18 C19 0.6(12) . . . . ?
C22 C21 C23 N4 163.9(7) . . . . ?
C20 C21 C23 N4 -15.7(12) . . . . ?
C1 C2 C7 C6 -174.1(8) . . . . ?
C19 C20 C21 C22 -0.4(11) . . . . ?
C19 C20 C21 C23 179.1(7) . . . . ?
C2 C3 C4 C8 176.9(7) . . . . ?
C2 C3 C4 C5 -5.5(12) . . . . ?
C12 C13 C14 N3 1.2(12) . . . . ?
C12 C13 C14 C15 -179.7(8) . . . . ?
C6 C5 C4 C8 -175.9(7) . . . . ?
C6 C5 C4 C3 6.7(11) . . . . ?
C28 C29 C30 O6 167.9(7) . . . . ?
N3 C10 C9 O2 -0.1(10) . . . . ?
N3 C10 C9 N2 -178.1(7) . . . . ?
N3 C10 C11 C12 1.3(12) . . . . ?
C21 C20 C19 C18 -0.4(12) . . . . ?
C5 C6 C7 C2 -1.1(13) . . . . ?
C7 C6 C5 O1 175.4(7) . . . . ?
C7 C6 C5 C4 -3.6(11) . . . . ?
C23 N4 N5 C24 163.9(7) . . . . ?
C16 C17 C18 C19 -178.5(8) . . . . ?
C16 C17 C22 C21 177.6(7) . . . . ?
C27 C28 C29 N6 -5.4(12) . . . . ?
C27 C28 C29 C30 175.1(7) . . . . ?
C27 C26 C25 N6 -3.4(12) . . . . ?
C27 C26 C25 C24 174.3(7) . . . . ?
C4 C3 C2 C1 177.5(8) . . . . ?
C4 C3 C2 C7 0.8(12) . . . . ?
C29 N6 C25 C24 -174.4(6) . . . . ?
C29 N6 C25 C26 3.5(11) . . . . ?
C29 C28 C27 C26 5.4(12) . . . . ?
C25 N6 C29 C28 1.0(10) . . . . ?
C25 N6 C29 C30 -179.6(6) . . . . ?
C25 C26 C27 C28 -1.2(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
